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 2qqp_1_H DATA FIRST_RESID 557 DATA SEQUENCE FAGTVSALAS IGLGLLGKSS ATPSVIKGIA QQAVGAVQ 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 557 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 557 F C 0.000 175.800 175.800 -0.000 0.000 0.967 557 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 557 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 558 A N 2.754 124.969 122.820 -1.007 0.000 2.558 558 A HA 0.406 4.726 4.320 0.000 0.000 0.262 558 A C 1.334 178.335 177.584 -0.971 0.000 1.049 558 A CA 1.484 52.959 52.037 -0.936 0.000 0.804 558 A CB -1.458 17.107 19.000 -0.725 0.000 0.957 558 A HN 2.525 nan 8.150 nan 0.000 0.520 559 G N 2.372 110.901 108.800 -0.452 0.000 2.130 559 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 559 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 559 G C 0.779 175.567 174.900 -0.186 0.000 0.999 559 G CA 0.692 45.623 45.100 -0.281 0.000 0.686 559 G HN 1.117 nan 8.290 nan 0.000 0.515 560 T N 0.227 114.681 114.554 -0.167 0.000 2.685 560 T HA -0.201 4.149 4.350 0.000 0.000 0.268 560 T C 2.582 177.257 174.700 -0.042 0.000 1.034 560 T CA 1.994 64.053 62.100 -0.068 0.000 1.149 560 T CB -0.163 68.680 68.868 -0.041 0.000 0.860 560 T HN 0.425 nan 8.240 nan 0.000 0.449 561 V N 1.471 121.354 119.914 -0.052 0.000 2.244 561 V HA -0.155 3.965 4.120 0.000 0.000 0.244 561 V C 2.611 178.688 176.094 -0.028 0.000 1.042 561 V CA 1.907 64.187 62.300 -0.034 0.000 1.006 561 V CB -0.964 30.837 31.823 -0.036 0.000 0.641 561 V HN 0.422 nan 8.190 nan 0.000 0.446 562 S N 0.244 115.920 115.700 -0.039 0.000 2.488 562 S HA -0.189 4.281 4.470 0.000 0.000 0.246 562 S C 2.016 176.608 174.600 -0.014 0.000 0.992 562 S CA 1.166 59.349 58.200 -0.029 0.000 0.963 562 S CB -0.545 62.632 63.200 -0.039 0.000 0.754 562 S HN 0.646 nan 8.310 nan 0.000 0.519 563 A N 2.351 125.164 122.820 -0.011 0.000 1.832 563 A HA -0.042 4.278 4.320 0.000 0.000 0.214 563 A C 2.103 179.693 177.584 0.010 0.000 1.200 563 A CA 1.462 53.506 52.037 0.011 0.000 0.610 563 A CB -0.859 18.154 19.000 0.022 0.000 0.842 563 A HN 0.510 nan 8.150 nan 0.000 0.444 564 L N -1.069 120.157 121.223 0.005 0.000 2.046 564 L HA -0.092 4.248 4.340 0.000 0.000 0.208 564 L C 2.815 179.686 176.870 0.002 0.000 1.077 564 L CA 1.321 56.163 54.840 0.004 0.000 0.747 564 L CB -1.208 40.852 42.059 0.002 0.000 0.896 564 L HN 0.326 nan 8.230 nan 0.000 0.432 565 A N 0.254 123.072 122.820 -0.003 0.000 2.009 565 A HA -0.248 4.072 4.320 0.000 0.000 0.222 565 A C 2.517 180.101 177.584 -0.000 0.000 1.175 565 A CA 2.527 54.562 52.037 -0.004 0.000 0.651 565 A CB -0.721 18.274 19.000 -0.008 0.000 0.815 565 A HN 0.501 nan 8.150 nan 0.000 0.459 566 S N -0.554 115.147 115.700 0.003 0.000 2.341 566 S HA -0.005 4.465 4.470 0.000 0.000 0.216 566 S C 1.825 176.430 174.600 0.007 0.000 1.034 566 S CA 1.024 59.228 58.200 0.006 0.000 0.964 566 S CB -0.505 62.702 63.200 0.011 0.000 0.882 566 S HN 0.561 nan 8.310 nan 0.000 0.469 567 I N 1.923 122.498 120.570 0.009 0.000 2.091 567 I HA -0.264 3.906 4.170 0.000 0.000 0.240 567 I C 2.664 178.784 176.117 0.006 0.000 1.046 567 I CA 1.478 62.783 61.300 0.008 0.000 1.306 567 I CB -1.414 36.591 38.000 0.009 0.000 1.018 567 I HN 0.385 nan 8.210 nan 0.000 0.404 568 G N 1.374 110.177 108.800 0.004 0.000 2.639 568 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 568 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 568 G C 1.523 176.424 174.900 0.002 0.000 1.267 568 G CA 1.195 46.297 45.100 0.003 0.000 0.801 568 G HN 0.271 nan 8.290 nan 0.000 0.592 569 L N 1.836 123.060 121.223 0.002 0.000 1.965 569 L HA -0.095 4.245 4.340 0.000 0.000 0.226 569 L C 2.933 179.804 176.870 0.003 0.000 1.083 569 L CA 2.959 57.800 54.840 0.002 0.000 0.790 569 L CB -1.341 40.719 42.059 0.001 0.000 0.898 569 L HN 0.295 nan 8.230 nan 0.000 0.439 570 G N -0.203 108.599 108.800 0.004 0.000 2.719 570 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 570 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 570 G C 1.602 176.505 174.900 0.004 0.000 1.234 570 G CA 1.406 46.508 45.100 0.005 0.000 0.788 570 G HN 0.479 nan 8.290 nan 0.000 0.619 571 L N -0.084 121.142 121.223 0.004 0.000 2.010 571 L HA -0.212 4.128 4.340 0.000 0.000 0.219 571 L C 2.863 179.734 176.870 0.003 0.000 1.077 571 L CA 1.974 56.816 54.840 0.004 0.000 0.773 571 L CB -1.165 40.896 42.059 0.003 0.000 0.892 571 L HN 0.343 nan 8.230 nan 0.000 0.436 572 L N 0.859 122.084 121.223 0.002 0.000 1.963 572 L HA -0.179 4.161 4.340 0.000 0.000 0.220 572 L C 2.454 179.325 176.870 0.002 0.000 1.076 572 L CA 2.476 57.317 54.840 0.002 0.000 0.772 572 L CB -1.393 40.667 42.059 0.001 0.000 0.892 572 L HN 0.249 nan 8.230 nan 0.000 0.435 573 G N -1.105 107.696 108.800 0.002 0.000 2.657 573 G HA2 -0.345 3.615 3.960 0.000 0.000 0.224 573 G HA3 -0.345 3.615 3.960 0.000 0.000 0.224 573 G C 1.560 176.461 174.900 0.002 0.000 1.086 573 G CA 1.588 46.689 45.100 0.002 0.000 0.730 573 G HN 0.587 nan 8.290 nan 0.000 0.602 574 K N 0.106 120.508 120.400 0.002 0.000 2.262 574 K HA 0.156 4.476 4.320 0.000 0.000 0.200 574 K C 1.790 178.391 176.600 0.002 0.000 1.058 574 K CA 0.443 56.731 56.287 0.002 0.000 0.974 574 K CB 0.078 32.580 32.500 0.002 0.000 0.910 574 K HN 0.309 nan 8.250 nan 0.000 0.484 575 S N 1.574 117.275 115.700 0.002 0.000 2.580 575 S HA -0.030 4.440 4.470 0.000 0.000 0.266 575 S C 0.627 175.227 174.600 0.001 0.000 1.354 575 S CA -0.388 57.813 58.200 0.002 0.000 1.008 575 S CB 0.742 63.943 63.200 0.002 0.000 0.898 575 S HN 0.252 nan 8.310 nan 0.000 0.555 576 S N 1.355 117.056 115.700 0.001 0.000 4.085 576 S HA 0.447 4.917 4.470 0.000 0.000 0.189 576 S C 0.644 175.244 174.600 0.001 0.000 1.392 576 S CA -0.395 57.806 58.200 0.001 0.000 0.972 576 S CB -1.483 61.717 63.200 0.001 0.000 1.482 576 S HN 1.441 nan 8.310 nan 0.000 0.446 577 A N 1.912 124.732 122.820 0.001 0.000 2.538 577 A HA 0.245 4.565 4.320 0.000 0.000 0.282 577 A C 0.639 178.224 177.584 0.000 0.000 0.945 577 A CA 0.652 52.689 52.037 0.001 0.000 1.041 577 A CB -0.625 18.376 19.000 0.001 0.000 0.791 577 A HN 0.719 nan 8.150 nan 0.000 0.445 578 T N 4.591 119.145 114.554 0.000 0.000 3.012 578 T HA 0.554 4.904 4.350 0.000 0.000 0.330 578 T C -1.911 172.789 174.700 0.000 0.000 1.321 578 T CA -0.374 61.726 62.100 0.000 0.000 1.067 578 T CB 1.763 70.632 68.868 0.000 0.000 1.235 578 T HN 0.360 nan 8.240 nan 0.000 0.479 579 P HA -0.220 nan 4.420 nan 0.000 0.219 579 P C 1.556 178.856 177.300 0.000 0.000 1.161 579 P CA 1.623 64.723 63.100 -0.000 0.000 0.909 579 P CB 0.106 31.806 31.700 -0.000 0.000 0.793 580 S N -0.720 114.980 115.700 0.000 0.000 2.361 580 S HA -0.120 4.350 4.470 0.000 0.000 0.214 580 S C 2.117 176.717 174.600 0.000 0.000 1.034 580 S CA 1.766 59.966 58.200 0.000 0.000 1.025 580 S CB -1.236 61.964 63.200 0.000 0.000 0.996 580 S HN -0.082 nan 8.310 nan 0.000 0.422 581 V N 2.442 122.356 119.914 0.001 0.000 2.311 581 V HA -0.298 3.822 4.120 0.000 0.000 0.259 581 V C 2.229 178.323 176.094 0.001 0.000 1.086 581 V CA 2.434 64.734 62.300 0.001 0.000 1.078 581 V CB -0.847 30.977 31.823 0.001 0.000 0.668 581 V HN 0.517 nan 8.190 nan 0.000 0.452 582 I N -0.584 119.986 120.570 0.001 0.000 2.090 582 I HA -0.287 3.883 4.170 0.000 0.000 0.236 582 I C 2.582 178.700 176.117 0.000 0.000 1.064 582 I CA 2.196 63.496 61.300 0.000 0.000 1.324 582 I CB -0.613 37.387 38.000 0.000 0.000 1.044 582 I HN 0.289 nan 8.210 nan 0.000 0.399 583 K N 1.258 121.658 120.400 0.000 0.000 2.071 583 K HA -0.274 4.046 4.320 0.000 0.000 0.217 583 K C 2.091 178.691 176.600 0.000 0.000 1.054 583 K CA 2.291 58.578 56.287 0.000 0.000 0.937 583 K CB -0.746 31.754 32.500 0.000 0.000 0.719 583 K HN 0.447 nan 8.250 nan 0.000 0.454 584 G N 1.471 110.271 108.800 0.001 0.000 2.503 584 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 584 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 584 G C 1.585 176.486 174.900 0.001 0.000 1.131 584 G CA 1.284 46.385 45.100 0.001 0.000 0.756 584 G HN 0.367 nan 8.290 nan 0.000 0.572 585 I N 1.162 121.733 120.570 0.001 0.000 2.110 585 I HA -0.172 3.998 4.170 0.000 0.000 0.236 585 I C 3.335 179.453 176.117 0.001 0.000 1.068 585 I CA 1.034 62.335 61.300 0.002 0.000 1.333 585 I CB -0.477 37.524 38.000 0.001 0.000 1.054 585 I HN 0.263 nan 8.210 nan 0.000 0.402 586 A N 0.205 123.026 122.820 0.001 0.000 2.054 586 A HA -0.297 4.023 4.320 0.000 0.000 0.223 586 A C 2.169 179.754 177.584 0.001 0.000 1.169 586 A CA 1.916 53.953 52.037 0.000 0.000 0.655 586 A CB -0.665 18.334 19.000 -0.000 0.000 0.812 586 A HN 0.601 nan 8.150 nan 0.000 0.462 587 Q N -1.262 118.538 119.800 0.001 0.000 2.163 587 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 587 Q C 2.144 178.146 176.000 0.002 0.000 0.954 587 Q CA 1.165 56.969 55.803 0.001 0.000 0.851 587 Q CB -0.144 28.595 28.738 0.001 0.000 0.928 587 Q HN 0.790 nan 8.270 nan 0.000 0.459 588 Q N 0.408 120.209 119.800 0.002 0.000 2.230 588 Q HA -0.005 4.335 4.340 0.000 0.000 0.202 588 Q C 1.806 177.808 176.000 0.004 0.000 0.963 588 Q CA 0.845 56.650 55.803 0.003 0.000 0.866 588 Q CB -0.046 28.694 28.738 0.003 0.000 0.931 588 Q HN 0.300 nan 8.270 nan 0.000 0.452 589 A N 0.245 123.067 122.820 0.003 0.000 2.259 589 A HA -0.025 4.295 4.320 0.000 0.000 0.212 589 A C 1.519 179.105 177.584 0.004 0.000 1.178 589 A CA 1.283 53.323 52.037 0.004 0.000 0.734 589 A CB -0.055 18.946 19.000 0.002 0.000 0.774 589 A HN 0.263 nan 8.150 nan 0.000 0.481 590 V N -4.228 115.688 119.914 0.004 0.000 4.311 590 V HA 0.274 4.394 4.120 0.000 0.000 0.154 590 V C 1.375 177.471 176.094 0.004 0.000 1.381 590 V CA -0.028 62.275 62.300 0.004 0.000 1.066 590 V CB -1.297 30.528 31.823 0.003 0.000 1.129 590 V HN 0.371 nan 8.190 nan 0.000 0.612 591 G N 0.262 109.064 108.800 0.003 0.000 2.634 591 G HA2 0.617 4.577 3.960 0.000 0.000 0.255 591 G HA3 0.617 4.577 3.960 0.000 0.000 0.255 591 G C -0.354 174.548 174.900 0.003 0.000 1.205 591 G CA 0.396 45.497 45.100 0.003 0.000 0.884 591 G HN 1.264 nan 8.290 nan 0.000 0.549 592 A N -0.296 122.525 122.820 0.003 0.000 2.381 592 A HA 0.548 4.868 4.320 0.000 0.000 0.299 592 A C -0.543 177.042 177.584 0.002 0.000 1.049 592 A CA -0.500 51.539 52.037 0.003 0.000 0.715 592 A CB 1.872 20.874 19.000 0.003 0.000 1.222 592 A HN 0.915 nan 8.150 nan 0.000 0.428 593 V N 3.584 123.499 119.914 0.002 0.000 2.364 593 V HA 0.206 4.326 4.120 0.000 0.000 0.252 593 V C 0.495 176.590 176.094 0.002 0.000 1.075 593 V CA 0.489 62.790 62.300 0.002 0.000 1.033 593 V CB -0.065 31.759 31.823 0.002 0.000 1.116 593 V HN 0.975 nan 8.190 nan 0.000 0.488 594 Q N 0.000 119.801 119.800 0.002 0.000 0.000 594 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 594 Q CA 0.000 55.804 55.803 0.001 0.000 0.000 594 Q CB 0.000 28.739 28.738 0.002 0.000 0.000 594 Q HN 0.000 nan 8.270 nan 0.000 0.000