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 2ez5_1_W DATA FIRST_RESID 521 DATA SEQUENCE GPLGSGEEEP LPPRWSMQVA PNGRTFFIDH ASRRTTWIDP RNGRAS 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 521 G HA2 0.000 nan 3.960 nan 0.000 0.244 521 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 521 G C 0.000 174.899 174.900 -0.001 0.000 0.946 521 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 522 P HA 0.191 4.612 4.420 0.001 0.000 0.271 522 P C 0.583 177.882 177.300 -0.001 0.000 1.216 522 P CA -0.300 62.800 63.100 0.000 0.000 0.776 522 P CB 0.940 32.640 31.700 0.000 0.000 0.881 523 L N 1.117 122.340 121.223 -0.000 0.000 3.542 523 L HA -0.348 3.991 4.340 -0.000 0.000 0.060 523 L C 0.376 177.245 176.870 -0.001 0.000 4.389 523 L CA 1.749 56.588 54.840 -0.001 0.000 0.557 523 L CB -1.198 40.861 42.059 -0.001 0.000 3.528 523 L HN 0.573 8.803 8.230 0.000 0.000 0.847 524 G N -0.474 108.325 108.800 -0.002 0.000 2.661 524 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.292 524 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.292 524 G C -1.162 173.736 174.900 -0.004 0.000 0.781 524 G CA 0.326 45.424 45.100 -0.003 0.000 1.860 524 G HN -0.096 8.147 8.290 -0.002 0.045 0.512 525 S N 1.776 117.474 115.700 -0.004 0.000 3.795 525 S HA -0.374 4.093 4.470 -0.006 0.000 0.682 525 S C -0.845 173.752 174.600 -0.005 0.000 1.792 525 S CA 0.557 58.754 58.200 -0.006 0.000 1.892 525 S CB -0.157 63.038 63.200 -0.008 0.000 0.343 525 S HN -0.195 8.097 8.310 -0.003 0.016 1.341 526 G N -0.462 108.333 108.800 -0.007 0.000 2.851 526 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.272 526 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.272 526 G C -1.399 173.501 174.900 -0.001 0.000 1.100 526 G CA -0.299 44.798 45.100 -0.005 0.000 1.197 526 G HN -0.048 8.237 8.290 -0.009 0.000 0.561 527 E N -0.012 120.188 120.200 -0.001 0.000 2.947 527 E HA 0.267 4.619 4.350 0.003 0.000 0.229 527 E C -0.762 175.842 176.600 0.007 0.000 1.158 527 E CA -0.562 55.839 56.400 0.003 0.000 1.441 527 E CB 0.390 30.090 29.700 0.001 0.000 1.414 527 E HN 0.018 8.375 8.360 -0.004 0.000 0.432 528 E N -0.721 119.486 120.200 0.011 0.000 2.449 528 E HA 0.061 4.424 4.350 0.022 0.000 0.278 528 E C -2.191 174.427 176.600 0.030 0.000 1.059 528 E CA -0.905 55.508 56.400 0.022 0.000 0.854 528 E CB 1.568 31.283 29.700 0.025 0.000 1.465 528 E HN -0.493 7.806 8.360 0.010 0.067 0.462 529 E N 1.621 121.848 120.200 0.045 0.000 2.292 529 E HA 0.110 4.477 4.350 0.029 0.000 0.265 529 E C -2.163 174.476 176.600 0.065 0.000 1.093 529 E CA -1.460 54.968 56.400 0.046 0.000 0.922 529 E CB 0.019 29.745 29.700 0.043 0.000 1.001 529 E HN -0.030 8.361 8.360 0.052 0.000 0.444 530 P HA -0.169 4.280 4.420 0.048 0.000 0.263 530 P C -1.302 176.051 177.300 0.088 0.000 1.175 530 P CA 0.461 63.593 63.100 0.053 0.000 0.761 530 P CB 0.507 32.226 31.700 0.032 0.000 0.794 531 L N 3.740 125.039 121.223 0.126 0.000 2.456 531 L HA 0.072 4.588 4.340 0.294 0.000 0.272 531 L C -0.494 176.475 176.870 0.165 0.000 1.189 531 L CA -0.932 54.041 54.840 0.222 0.000 0.846 531 L CB -1.192 41.029 42.059 0.271 0.000 1.111 531 L HN -0.012 8.274 8.230 0.093 0.000 0.475 532 P HA 0.064 4.521 4.420 0.060 0.000 0.273 532 P C -1.062 176.365 177.300 0.211 0.000 1.248 532 P CA -0.974 62.200 63.100 0.124 0.000 0.817 532 P CB -0.688 31.023 31.700 0.019 0.000 0.995 533 P HA -0.208 4.254 4.420 0.070 0.000 0.216 533 P C -0.878 176.489 177.300 0.110 0.000 1.154 533 P CA 1.949 65.121 63.100 0.121 0.000 0.865 533 P CB -0.008 31.759 31.700 0.111 0.000 0.789 534 R N -3.576 117.064 120.500 0.233 0.000 2.738 534 R HA 0.269 4.566 4.340 -0.071 0.000 0.280 534 R C -1.919 174.373 176.300 -0.013 0.000 1.456 534 R CA -0.815 55.322 56.100 0.063 0.000 1.612 534 R CB -0.562 29.749 30.300 0.017 0.000 1.286 534 R HN -0.164 8.353 8.270 0.443 0.019 0.660 535 W N -0.762 120.570 121.300 0.053 0.000 3.074 535 W HA 0.646 5.768 4.660 0.409 -0.216 0.332 535 W C -1.281 175.317 176.519 0.132 0.000 1.253 535 W CA -0.341 57.144 57.345 0.234 0.000 1.180 535 W CB 3.903 33.528 29.460 0.275 0.000 1.445 535 W HN -0.486 7.791 8.180 0.161 0.000 0.573 536 S N -1.973 113.988 115.700 0.435 0.000 2.819 536 S HA 0.409 4.927 4.470 0.081 0.000 0.299 536 S C -1.844 172.654 174.600 -0.171 0.000 1.192 536 S CA -1.279 57.003 58.200 0.137 0.000 0.847 536 S CB 2.854 66.181 63.200 0.212 0.000 1.224 536 S HN 0.382 9.038 8.310 0.577 0.000 0.537 537 M N 0.099 119.511 119.600 -0.313 0.000 2.255 537 M HA 0.264 4.449 4.480 -0.760 -0.161 0.275 537 M C -1.823 174.191 176.300 -0.477 0.000 1.050 537 M CA -0.303 54.647 55.300 -0.583 0.000 0.978 537 M CB 3.352 35.552 32.600 -0.666 0.000 1.761 537 M HN 0.101 8.277 8.290 -0.190 0.000 0.479 538 Q N 3.281 122.637 119.800 -0.740 0.000 2.345 538 Q HA 0.383 4.513 4.340 -0.351 0.000 0.275 538 Q C -2.239 173.318 176.000 -0.739 0.000 1.063 538 Q CA -1.231 54.202 55.803 -0.617 0.000 0.819 538 Q CB 4.834 33.302 28.738 -0.450 0.000 1.356 538 Q HN 0.048 7.676 8.270 -1.070 0.000 0.418 539 V N 1.637 121.421 119.914 -0.217 0.000 2.614 539 V HA -0.109 4.057 4.120 0.078 0.000 0.291 539 V C -1.178 175.117 176.094 0.335 0.000 1.049 539 V CA -0.766 61.565 62.300 0.051 0.000 1.038 539 V CB 0.861 32.719 31.823 0.058 0.000 0.980 539 V HN 0.398 8.498 8.190 -0.150 0.000 0.481 540 A N 8.602 131.777 122.820 0.592 0.000 2.269 540 A HA 0.573 5.168 4.320 0.459 0.000 0.327 540 A C -1.656 176.094 177.584 0.276 0.000 1.112 540 A CA -2.561 49.780 52.037 0.507 0.000 0.865 540 A CB -0.003 19.265 19.000 0.446 0.000 1.227 540 A HN 0.055 8.569 8.150 0.606 0.000 0.498 541 P HA -0.136 4.347 4.420 0.105 0.000 0.223 541 P C 0.093 177.459 177.300 0.111 0.000 1.151 541 P CA 1.662 64.833 63.100 0.119 0.000 0.787 541 P CB -0.126 31.623 31.700 0.082 0.000 0.788 542 N N -1.615 117.176 118.700 0.150 0.000 2.192 542 N HA -0.221 4.562 4.740 0.072 0.000 0.188 542 N C 0.861 176.401 175.510 0.050 0.000 1.013 542 N CA 1.172 54.285 53.050 0.105 0.000 0.863 542 N CB -0.029 38.553 38.487 0.158 0.000 0.990 542 N HN 0.131 8.597 8.380 0.202 0.035 0.430 543 G N -3.418 105.434 108.800 0.086 0.000 2.260 543 G HA2 -0.224 3.771 3.960 0.058 0.000 0.179 543 G HA3 -0.224 3.741 3.960 0.009 0.000 0.179 543 G C -1.614 173.315 174.900 0.049 0.000 1.002 543 G CA -0.230 44.898 45.100 0.047 0.000 0.677 543 G HN -0.662 7.696 8.290 0.156 0.026 0.486 544 R N -0.612 119.938 120.500 0.083 0.000 2.854 544 R HA 0.322 4.715 4.340 0.089 0.000 0.271 544 R C -1.488 175.058 176.300 0.410 0.000 0.994 544 R CA -1.583 54.584 56.100 0.112 0.000 0.945 544 R CB 1.546 31.773 30.300 -0.122 0.000 1.194 544 R HN -0.076 8.265 8.270 0.119 0.000 0.476 545 T N -1.970 112.795 114.554 0.352 0.000 2.909 545 T HA 0.204 4.848 4.350 0.319 -0.103 0.289 545 T C -0.538 174.507 174.700 0.576 0.000 1.005 545 T CA -0.607 61.691 62.100 0.330 0.000 1.084 545 T CB 0.876 69.780 68.868 0.059 0.000 0.975 545 T HN 0.025 8.401 8.240 0.226 0.000 0.509 546 F N -0.915 119.189 119.950 0.257 0.000 2.712 546 F HA 0.436 5.256 4.527 0.437 -0.031 0.367 546 F C -2.520 173.345 175.800 0.108 0.000 1.132 546 F CA -2.968 55.138 58.000 0.178 0.000 1.066 546 F CB 1.686 40.493 39.000 -0.321 0.000 1.416 546 F HN 0.014 8.018 8.300 -0.493 0.000 0.515 547 F N -1.555 118.560 119.950 0.275 0.000 2.499 547 F HA 0.428 5.213 4.527 0.169 -0.157 0.333 547 F C -0.529 175.542 175.800 0.451 0.000 1.138 547 F CA -1.493 56.696 58.000 0.315 0.000 0.945 547 F CB 3.589 42.789 39.000 0.334 0.000 1.181 547 F HN 0.746 9.290 8.300 0.599 0.116 0.435 548 I N 5.166 125.959 120.570 0.372 0.000 2.529 548 I HA -0.041 4.378 4.170 0.139 -0.166 0.284 548 I C -0.986 175.070 176.117 -0.102 0.000 1.082 548 I CA 0.471 61.864 61.300 0.155 0.000 1.406 548 I CB 1.139 39.157 38.000 0.029 0.000 1.405 548 I HN -0.082 8.224 8.210 0.160 0.000 0.548 549 D N 5.955 126.015 120.400 -0.567 0.000 2.373 549 D HA 0.350 3.794 4.640 -2.198 -0.122 0.227 549 D C 0.731 176.644 176.300 -0.646 0.000 1.091 549 D CA -1.554 51.701 54.000 -1.241 0.000 0.840 549 D CB 1.420 41.501 40.800 -1.198 0.000 1.060 549 D HN 0.661 8.661 8.370 -0.353 0.158 0.502 550 H N 6.707 125.418 119.070 -0.597 0.000 2.512 550 H HA -0.111 4.307 4.556 -0.230 0.000 0.279 550 H C 1.089 176.271 175.328 -0.243 0.000 0.999 550 H CA 2.576 58.446 56.048 -0.297 0.000 1.283 550 H CB 0.581 30.235 29.762 -0.180 0.000 1.421 550 H HN 0.861 8.742 8.280 -0.460 0.123 0.554 551 A N -1.552 121.154 122.820 -0.189 0.000 1.940 551 A HA -0.226 4.070 4.320 -0.040 0.000 0.219 551 A C 0.869 178.393 177.584 -0.100 0.000 1.176 551 A CA 2.713 54.689 52.037 -0.101 0.000 0.631 551 A CB -0.248 18.713 19.000 -0.064 0.000 0.814 551 A HN -0.573 7.435 8.150 -0.373 -0.082 0.446 552 S N -5.532 110.072 115.700 -0.160 0.000 2.937 552 S HA 0.119 4.537 4.470 -0.087 0.000 0.252 552 S C -1.541 172.967 174.600 -0.153 0.000 1.022 552 S CA -0.756 57.371 58.200 -0.122 0.000 1.079 552 S CB 0.507 63.653 63.200 -0.090 0.000 1.035 552 S HN -0.062 8.371 8.310 -0.251 -0.274 0.594 553 R N -2.760 117.615 120.500 -0.209 0.000 2.865 553 R HA -0.402 3.837 4.340 -0.312 -0.086 0.269 553 R C -1.245 174.935 176.300 -0.200 0.000 0.915 553 R CA 1.069 57.032 56.100 -0.228 0.000 0.715 553 R CB -2.992 27.209 30.300 -0.165 0.000 1.735 553 R HN -0.513 7.495 8.270 -0.227 0.126 0.506 554 R N -1.083 119.274 120.500 -0.239 0.000 3.142 554 R HA 0.265 4.519 4.340 -0.143 0.000 0.260 554 R C -1.771 174.443 176.300 -0.143 0.000 1.129 554 R CA -1.544 54.452 56.100 -0.173 0.000 0.976 554 R CB 4.125 34.341 30.300 -0.140 0.000 1.396 554 R HN 0.477 8.429 8.270 -0.325 0.124 0.434 555 T N -2.398 112.109 114.554 -0.079 0.000 2.840 555 T HA 0.900 5.566 4.350 0.150 -0.226 0.317 555 T C -1.163 173.548 174.700 0.018 0.000 1.401 555 T CA -1.321 60.796 62.100 0.029 0.000 1.028 555 T CB 2.915 71.762 68.868 -0.035 0.000 1.317 555 T HN 0.022 8.208 8.240 -0.091 0.000 0.495 556 T N -0.213 114.424 114.554 0.139 0.000 2.840 556 T HA 0.385 4.651 4.350 -0.139 0.000 0.317 556 T C -1.177 173.595 174.700 0.120 0.000 1.401 556 T CA -0.815 61.325 62.100 0.067 0.000 1.028 556 T CB 1.568 70.582 68.868 0.244 0.000 1.317 556 T HN 0.128 8.461 8.240 0.322 0.101 0.495 557 W N 1.920 123.363 121.300 0.238 0.000 2.658 557 W HA -0.046 4.796 4.660 0.304 0.000 0.263 557 W C -0.576 176.059 176.519 0.194 0.000 1.274 557 W CA 0.150 57.631 57.345 0.227 0.000 1.343 557 W CB 0.857 30.400 29.460 0.138 0.000 1.106 557 W HN 0.449 8.718 8.180 0.149 0.000 0.615 558 I N -1.702 119.063 120.570 0.324 0.000 2.359 558 I HA -0.038 4.350 4.170 0.143 -0.132 0.294 558 I C -0.990 175.055 176.117 -0.120 0.000 0.987 558 I CA -0.998 60.373 61.300 0.118 0.000 1.225 558 I CB 1.112 39.142 38.000 0.051 0.000 1.366 558 I HN -0.738 7.611 8.210 0.289 0.034 0.466 559 D N 4.976 125.168 120.400 -0.346 0.000 2.382 559 D HA 0.097 3.426 4.640 -2.185 0.000 0.245 559 D C -0.555 175.183 176.300 -0.938 0.000 1.120 559 D CA -1.530 51.755 54.000 -1.191 0.000 0.890 559 D CB 0.460 40.675 40.800 -0.976 0.000 1.201 559 D HN -0.093 8.185 8.370 -0.154 0.000 0.433 560 P HA 0.054 4.069 4.420 -0.675 0.000 0.226 560 P C -0.378 176.556 177.300 -0.610 0.000 1.161 560 P CA 1.211 63.754 63.100 -0.929 0.000 0.804 560 P CB 0.162 30.939 31.700 -1.539 0.000 0.829 561 R N -4.944 115.202 120.500 -0.590 0.000 2.211 561 R HA -0.263 3.925 4.340 -0.254 0.000 0.240 561 R C 0.175 176.337 176.300 -0.229 0.000 1.144 561 R CA 2.367 58.281 56.100 -0.310 0.000 0.992 561 R CB -0.563 29.622 30.300 -0.193 0.000 0.869 561 R HN -0.043 7.732 8.270 -0.824 0.000 0.462 562 N N -5.258 113.285 118.700 -0.263 0.000 2.765 562 N HA 0.081 4.739 4.740 -0.137 0.000 0.256 562 N C -0.566 174.840 175.510 -0.172 0.000 0.985 562 N CA 0.477 53.424 53.050 -0.171 0.000 0.980 562 N CB 2.986 41.399 38.487 -0.123 0.000 1.701 562 N HN -0.211 8.098 8.380 -0.370 -0.151 0.683 563 G N 0.400 109.077 108.800 -0.206 0.000 2.188 563 G HA2 -0.255 3.695 3.960 -0.205 0.000 0.112 563 G HA3 -0.255 3.628 3.960 -0.128 0.000 0.112 563 G C -1.920 172.919 174.900 -0.102 0.000 1.048 563 G CA -0.188 44.814 45.100 -0.163 0.000 0.720 563 G HN 0.157 8.654 8.290 -0.252 -0.358 0.487 564 R N -1.341 119.099 120.500 -0.099 0.000 2.686 564 R HA 0.221 4.547 4.340 -0.023 0.000 0.286 564 R C -1.041 175.260 176.300 0.003 0.000 0.969 564 R CA -1.841 54.237 56.100 -0.037 0.000 0.898 564 R CB 2.628 32.912 30.300 -0.027 0.000 1.183 564 R HN -0.975 7.567 8.270 -0.148 -0.361 0.456 565 A N 5.048 127.894 122.820 0.044 0.000 2.546 565 A HA -0.122 4.439 4.320 0.160 -0.144 0.243 565 A C 0.156 177.813 177.584 0.122 0.000 1.063 565 A CA 0.528 52.627 52.037 0.105 0.000 0.757 565 A CB -0.145 18.900 19.000 0.075 0.000 0.991 565 A HN 0.437 8.604 8.150 0.029 0.000 0.503 566 S N 0.000 115.833 115.700 0.221 0.000 2.498 566 S HA 0.000 4.603 4.470 0.222 0.000 0.327 566 S CA 0.000 58.340 58.200 0.233 0.000 1.107 566 S CB 0.000 63.419 63.200 0.365 0.000 0.593 566 S HN 0.000 8.389 8.310 0.310 0.107 0.517