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_B DATA FIRST_RESID 557 DATA SEQUENCE FAGTVSALAS IGLGLLGKSS ATPSVIKGIA QQAVGAVQA 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 0.607 123.484 122.820 0.094 0.000 2.596 558 A HA 0.207 4.527 4.320 -0.000 0.000 0.300 558 A C 1.382 179.008 177.584 0.070 0.000 1.495 558 A CA 1.630 53.705 52.037 0.063 0.000 0.769 558 A CB -1.689 17.347 19.000 0.060 0.000 1.047 558 A HN 2.532 nan 8.150 nan 0.000 0.436 559 G N -2.059 106.786 108.800 0.075 0.000 2.545 559 G HA2 0.025 3.985 3.960 -0.000 0.000 0.279 559 G HA3 0.025 3.985 3.960 -0.000 0.000 0.279 559 G C 0.786 175.734 174.900 0.080 0.000 1.131 559 G CA 0.726 45.864 45.100 0.064 0.000 1.100 559 G HN 1.631 nan 8.290 nan 0.000 0.525 560 T N -0.121 114.507 114.554 0.124 0.000 2.649 560 T HA -0.285 4.065 4.350 -0.000 0.000 0.268 560 T C 2.710 177.437 174.700 0.044 0.000 1.036 560 T CA 2.160 64.324 62.100 0.106 0.000 1.157 560 T CB -0.262 68.690 68.868 0.140 0.000 0.861 560 T HN 0.690 nan 8.240 nan 0.000 0.445 561 V N 1.607 121.547 119.914 0.044 0.000 2.250 561 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 561 V C 2.702 178.806 176.094 0.017 0.000 1.060 561 V CA 2.211 64.526 62.300 0.024 0.000 1.030 561 V CB -1.207 30.631 31.823 0.025 0.000 0.643 561 V HN 0.473 nan 8.190 nan 0.000 0.445 562 S N 0.365 116.079 115.700 0.023 0.000 2.392 562 S HA -0.313 4.157 4.470 -0.000 0.000 0.225 562 S C 2.244 176.851 174.600 0.012 0.000 1.041 562 S CA 1.951 60.162 58.200 0.018 0.000 1.100 562 S CB -0.886 62.327 63.200 0.023 0.000 1.029 562 S HN 0.714 nan 8.310 nan 0.000 0.424 563 A N 1.649 124.477 122.820 0.014 0.000 1.873 563 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 563 A C 2.165 179.744 177.584 -0.008 0.000 1.193 563 A CA 1.952 53.991 52.037 0.003 0.000 0.629 563 A CB -1.077 17.924 19.000 0.002 0.000 0.826 563 A HN 0.471 nan 8.150 nan 0.000 0.447 564 L N -0.546 120.670 121.223 -0.012 0.000 2.211 564 L HA -0.215 4.125 4.340 -0.000 0.000 0.216 564 L C 2.300 179.162 176.870 -0.012 0.000 1.092 564 L CA 2.433 57.262 54.840 -0.020 0.000 0.767 564 L CB -0.582 41.467 42.059 -0.017 0.000 0.894 564 L HN 0.380 nan 8.230 nan 0.000 0.437 565 A N -1.809 121.008 122.820 -0.005 0.000 1.871 565 A HA -0.015 4.305 4.320 -0.000 0.000 0.211 565 A C 2.247 179.829 177.584 -0.004 0.000 1.207 565 A CA 1.045 53.080 52.037 -0.003 0.000 0.620 565 A CB -0.822 18.179 19.000 0.001 0.000 0.860 565 A HN 0.446 nan 8.150 nan 0.000 0.450 566 S N 0.135 115.833 115.700 -0.002 0.000 2.399 566 S HA -0.276 4.194 4.470 -0.000 0.000 0.235 566 S C 1.883 176.479 174.600 -0.006 0.000 1.063 566 S CA 1.849 60.047 58.200 -0.002 0.000 1.070 566 S CB -0.728 62.471 63.200 -0.001 0.000 0.904 566 S HN 0.635 nan 8.310 nan 0.000 0.456 567 I N 1.139 121.704 120.570 -0.009 0.000 2.142 567 I HA -0.126 4.044 4.170 -0.000 0.000 0.240 567 I C 2.317 178.428 176.117 -0.010 0.000 1.078 567 I CA 1.823 63.116 61.300 -0.012 0.000 1.343 567 I CB -0.886 37.103 38.000 -0.019 0.000 1.046 567 I HN 0.357 nan 8.210 nan 0.000 0.405 568 G N 1.072 109.867 108.800 -0.010 0.000 2.418 568 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 568 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 568 G C 1.579 176.476 174.900 -0.006 0.000 1.158 568 G CA 0.947 46.042 45.100 -0.008 0.000 0.771 568 G HN 0.434 nan 8.290 nan 0.000 0.545 569 L N 1.413 122.633 121.223 -0.004 0.000 2.131 569 L HA 0.277 4.617 4.340 -0.000 0.000 0.206 569 L C 2.750 179.618 176.870 -0.003 0.000 1.087 569 L CA 1.877 56.715 54.840 -0.003 0.000 0.767 569 L CB -0.906 41.152 42.059 -0.002 0.000 0.917 569 L HN 0.159 nan 8.230 nan 0.000 0.441 570 G N 0.040 108.838 108.800 -0.004 0.000 2.511 570 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 570 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 570 G C 1.546 176.443 174.900 -0.004 0.000 1.218 570 G CA 1.240 46.337 45.100 -0.004 0.000 0.788 570 G HN 0.411 nan 8.290 nan 0.000 0.560 571 L N 0.003 121.222 121.223 -0.006 0.000 1.997 571 L HA -0.174 4.166 4.340 -0.000 0.000 0.216 571 L C 2.724 179.591 176.870 -0.004 0.000 1.074 571 L CA 1.202 56.038 54.840 -0.006 0.000 0.763 571 L CB -0.978 41.077 42.059 -0.007 0.000 0.890 571 L HN 0.286 nan 8.230 nan 0.000 0.434 572 L N 0.842 122.062 121.223 -0.004 0.000 1.978 572 L HA -0.222 4.118 4.340 -0.000 0.000 0.235 572 L C 2.390 179.258 176.870 -0.003 0.000 1.094 572 L CA 2.584 57.422 54.840 -0.003 0.000 0.814 572 L CB -1.610 40.447 42.059 -0.003 0.000 0.911 572 L HN 0.229 nan 8.230 nan 0.000 0.442 573 G N 0.149 108.948 108.800 -0.002 0.000 2.574 573 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.220 573 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.220 573 G C 1.004 175.902 174.900 -0.002 0.000 1.173 573 G CA 1.159 46.258 45.100 -0.002 0.000 0.772 573 G HN 0.717 nan 8.290 nan 0.000 0.585 574 K N 0.047 120.445 120.400 -0.002 0.000 3.225 574 K HA 0.364 4.684 4.320 -0.000 0.000 0.282 574 K C -0.248 176.350 176.600 -0.003 0.000 1.060 574 K CA 0.266 56.552 56.287 -0.002 0.000 1.186 574 K CB -0.150 32.349 32.500 -0.003 0.000 1.214 574 K HN 0.116 nan 8.250 nan 0.000 0.428 575 S N 0.436 116.135 115.700 -0.002 0.000 2.669 575 S HA 0.074 4.544 4.470 -0.000 0.000 0.304 575 S C -0.769 173.829 174.600 -0.002 0.000 1.021 575 S CA -0.589 57.609 58.200 -0.003 0.000 0.854 575 S CB 0.957 64.156 63.200 -0.003 0.000 1.048 575 S HN 0.602 nan 8.310 nan 0.000 0.452 576 S N 2.951 118.649 115.700 -0.002 0.000 2.525 576 S HA 0.256 4.726 4.470 -0.000 0.000 0.282 576 S C 0.979 175.578 174.600 -0.002 0.000 1.324 576 S CA 0.256 58.454 58.200 -0.002 0.000 1.025 576 S CB 0.426 63.625 63.200 -0.002 0.000 0.820 576 S HN 1.760 nan 8.310 nan 0.000 0.514 577 A N 2.017 124.836 122.820 -0.002 0.000 2.532 577 A HA 0.403 4.723 4.320 -0.000 0.000 0.273 577 A C 0.785 178.368 177.584 -0.002 0.000 1.342 577 A CA -0.511 51.525 52.037 -0.002 0.000 0.929 577 A CB -0.973 18.026 19.000 -0.001 0.000 1.051 577 A HN 0.885 nan 8.150 nan 0.000 0.521 578 T N 3.475 118.028 114.554 -0.002 0.000 2.819 578 T HA 0.030 4.380 4.350 -0.000 0.000 0.282 578 T C -1.035 173.664 174.700 -0.002 0.000 1.013 578 T CA 0.166 62.265 62.100 -0.002 0.000 1.159 578 T CB 0.554 69.421 68.868 -0.002 0.000 1.007 578 T HN 0.393 nan 8.240 nan 0.000 0.514 579 P HA -0.102 nan 4.420 nan 0.000 0.220 579 P C 1.365 178.664 177.300 -0.002 0.000 1.144 579 P CA 0.924 64.023 63.100 -0.001 0.000 0.800 579 P CB 0.313 32.013 31.700 -0.001 0.000 0.772 580 S N -1.418 114.281 115.700 -0.002 0.000 2.470 580 S HA 0.040 4.510 4.470 -0.000 0.000 0.222 580 S C 1.847 176.445 174.600 -0.002 0.000 1.024 580 S CA 0.008 58.207 58.200 -0.002 0.000 0.931 580 S CB -0.680 62.519 63.200 -0.002 0.000 0.791 580 S HN -0.137 nan 8.310 nan 0.000 0.513 581 V N 2.651 122.564 119.914 -0.002 0.000 2.214 581 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 581 V C 2.081 178.173 176.094 -0.003 0.000 1.047 581 V CA 2.239 64.538 62.300 -0.003 0.000 0.998 581 V CB -0.665 31.156 31.823 -0.003 0.000 0.633 581 V HN 0.504 nan 8.190 nan 0.000 0.446 582 I N -0.207 120.362 120.570 -0.003 0.000 2.203 582 I HA -0.503 3.667 4.170 -0.000 0.000 0.237 582 I C 2.535 178.650 176.117 -0.003 0.000 0.993 582 I CA 2.669 63.967 61.300 -0.003 0.000 1.277 582 I CB -0.748 37.251 38.000 -0.002 0.000 0.984 582 I HN 0.399 nan 8.210 nan 0.000 0.402 583 K N 1.030 121.429 120.400 -0.003 0.000 2.013 583 K HA -0.284 4.036 4.320 -0.000 0.000 0.225 583 K C 2.088 178.685 176.600 -0.004 0.000 1.056 583 K CA 2.469 58.754 56.287 -0.003 0.000 0.971 583 K CB -0.870 31.628 32.500 -0.003 0.000 0.731 583 K HN 0.479 nan 8.250 nan 0.000 0.450 584 G N 1.113 109.910 108.800 -0.004 0.000 2.517 584 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.222 584 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.222 584 G C 1.547 176.444 174.900 -0.006 0.000 1.109 584 G CA 1.332 46.429 45.100 -0.005 0.000 0.746 584 G HN 0.418 nan 8.290 nan 0.000 0.576 585 I N 0.910 121.476 120.570 -0.006 0.000 2.235 585 I HA -0.059 4.111 4.170 -0.000 0.000 0.241 585 I C 3.268 179.381 176.117 -0.007 0.000 1.085 585 I CA 0.877 62.173 61.300 -0.006 0.000 1.378 585 I CB -0.374 37.623 38.000 -0.005 0.000 1.076 585 I HN 0.216 nan 8.210 nan 0.000 0.415 586 A N 0.258 123.074 122.820 -0.006 0.000 1.978 586 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 586 A C 2.247 179.827 177.584 -0.007 0.000 1.170 586 A CA 1.585 53.619 52.037 -0.006 0.000 0.636 586 A CB -0.562 18.436 19.000 -0.004 0.000 0.810 586 A HN 0.503 nan 8.150 nan 0.000 0.448 587 Q N -1.346 118.450 119.800 -0.007 0.000 2.187 587 Q HA -0.150 4.190 4.340 -0.000 0.000 0.199 587 Q C 2.265 178.259 176.000 -0.010 0.000 0.957 587 Q CA 1.276 57.075 55.803 -0.007 0.000 0.857 587 Q CB -0.070 28.664 28.738 -0.006 0.000 0.929 587 Q HN 0.873 nan 8.270 nan 0.000 0.453 588 Q N 0.353 120.147 119.800 -0.010 0.000 2.137 588 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 588 Q C 1.941 177.931 176.000 -0.015 0.000 0.960 588 Q CA 0.837 56.633 55.803 -0.012 0.000 0.847 588 Q CB -0.061 28.670 28.738 -0.011 0.000 0.915 588 Q HN 0.332 nan 8.270 nan 0.000 0.448 589 A N -0.068 122.744 122.820 -0.014 0.000 2.104 589 A HA -0.191 4.129 4.320 -0.000 0.000 0.223 589 A C 1.596 179.167 177.584 -0.021 0.000 1.164 589 A CA 2.087 54.115 52.037 -0.016 0.000 0.659 589 A CB -0.163 18.829 19.000 -0.012 0.000 0.808 589 A HN 0.342 nan 8.150 nan 0.000 0.465 590 V N -3.809 116.093 119.914 -0.019 0.000 3.889 590 V HA 0.306 4.426 4.120 -0.000 0.000 0.184 590 V C 2.169 178.250 176.094 -0.022 0.000 1.311 590 V CA 0.491 62.778 62.300 -0.022 0.000 1.277 590 V CB -0.918 30.895 31.823 -0.017 0.000 1.364 590 V HN 0.362 nan 8.190 nan 0.000 0.567 591 G N 0.230 109.020 108.800 -0.016 0.000 2.618 591 G HA2 0.369 4.329 3.960 -0.000 0.000 0.222 591 G HA3 0.369 4.329 3.960 -0.000 0.000 0.222 591 G C 0.800 175.692 174.900 -0.013 0.000 1.520 591 G CA 0.537 45.629 45.100 -0.014 0.000 0.930 591 G HN 0.745 nan 8.290 nan 0.000 0.547 592 A N 0.646 123.459 122.820 -0.010 0.000 2.489 592 A HA 0.468 4.788 4.320 -0.000 0.000 0.289 592 A C 0.145 177.723 177.584 -0.010 0.000 1.216 592 A CA -0.254 51.778 52.037 -0.009 0.000 0.883 592 A CB -0.226 18.770 19.000 -0.007 0.000 1.110 592 A HN 0.408 nan 8.150 nan 0.000 0.523 593 V N 4.654 124.561 119.914 -0.011 0.000 2.393 593 V HA -0.008 4.112 4.120 -0.000 0.000 0.257 593 V C 0.817 176.905 176.094 -0.009 0.000 1.040 593 V CA 0.025 62.319 62.300 -0.011 0.000 1.097 593 V CB -0.290 31.525 31.823 -0.012 0.000 1.101 593 V HN 0.946 nan 8.190 nan 0.000 0.479 594 Q N 3.865 123.660 119.800 -0.008 0.000 2.349 594 Q HA 0.449 4.789 4.340 -0.000 0.000 0.287 594 Q C 0.041 176.037 176.000 -0.006 0.000 1.044 594 Q CA 0.842 56.641 55.803 -0.007 0.000 0.918 594 Q CB 1.055 29.790 28.738 -0.006 0.000 1.242 594 Q HN 0.884 nan 8.270 nan 0.000 0.405 595 A N 0.000 122.817 122.820 -0.005 0.000 2.254 595 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 595 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 595 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 595 A HN 0.000 nan 8.150 nan 0.000 0.486