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 2kyg_1_C DATA FIRST_RESID 578 DATA SEQUENCE AMADIGSASG YVPEEIWKKA EEAVNEVKRQ AMTELQKA 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 578 A HA 0.000 4.327 4.320 0.011 0.000 0.244 578 A C 0.000 177.592 177.584 0.014 0.000 1.274 578 A CA 0.000 52.043 52.037 0.010 0.000 0.836 578 A CB 0.000 19.003 19.000 0.006 0.000 0.831 579 M N -2.019 117.590 119.600 0.016 0.000 1.497 579 M HA 0.378 4.867 4.480 0.014 0.000 0.173 579 M C -0.956 175.355 176.300 0.018 0.000 1.112 579 M CA 1.555 56.866 55.300 0.018 0.000 0.740 579 M CB 0.986 33.599 32.600 0.023 0.000 1.643 579 M HN 1.239 9.538 8.290 0.015 0.000 0.625 580 A N 0.270 123.103 122.820 0.023 0.000 2.716 580 A HA 0.130 4.461 4.320 0.017 0.000 0.197 580 A C -1.462 176.139 177.584 0.028 0.000 1.118 580 A CA -0.224 51.827 52.037 0.023 0.000 1.293 580 A CB 0.308 19.322 19.000 0.023 0.000 1.198 580 A HN -0.192 7.975 8.150 0.027 0.000 0.506 581 D N 0.095 120.511 120.400 0.027 0.000 2.564 581 D HA 0.122 4.785 4.640 0.040 0.000 0.226 581 D C 0.023 176.330 176.300 0.011 0.000 1.149 581 D CA -0.464 53.553 54.000 0.028 0.000 0.994 581 D CB -0.841 39.976 40.800 0.028 0.000 1.029 581 D HN 0.102 8.486 8.370 0.022 0.000 0.517 582 I N 1.299 121.877 120.570 0.013 0.000 2.252 582 I HA -0.172 3.999 4.170 0.002 0.000 0.245 582 I C 0.578 176.694 176.117 -0.001 0.000 1.102 582 I CA 0.831 62.135 61.300 0.005 0.000 1.385 582 I CB 0.460 38.464 38.000 0.008 0.000 1.064 582 I HN 0.156 8.377 8.210 0.019 0.000 0.414 583 G N 0.623 109.425 108.800 0.003 0.000 2.582 583 G HA2 -0.071 3.884 3.960 -0.009 0.000 0.232 583 G HA3 -0.071 3.891 3.960 0.004 0.000 0.232 583 G C -1.945 172.938 174.900 -0.028 0.000 1.458 583 G CA -0.464 44.633 45.100 -0.006 0.000 1.062 583 G HN -0.063 8.235 8.290 0.013 0.000 0.566 584 S N -2.392 113.281 115.700 -0.044 0.000 2.511 584 S HA 0.071 4.464 4.470 -0.129 0.000 0.283 584 S C -0.196 174.327 174.600 -0.128 0.000 1.078 584 S CA 0.253 58.392 58.200 -0.103 0.000 0.994 584 S CB 1.103 64.243 63.200 -0.100 0.000 1.171 584 S HN -0.338 7.956 8.310 -0.027 0.000 0.444 585 A N 7.416 130.105 122.820 -0.218 0.000 1.851 585 A HA -0.251 4.033 4.320 -0.060 0.000 0.216 585 A C 0.367 177.821 177.584 -0.218 0.000 1.195 585 A CA 1.100 53.005 52.037 -0.221 0.000 0.622 585 A CB -0.426 18.281 19.000 -0.488 0.000 0.831 585 A HN 0.543 8.526 8.150 -0.279 0.000 0.444 586 S N -2.187 113.311 115.700 -0.335 0.000 3.307 586 S HA -0.403 3.928 4.470 -0.233 0.000 0.634 586 S C 1.226 175.766 174.600 -0.100 0.000 2.711 586 S CA -0.255 57.824 58.200 -0.200 0.000 2.940 586 S CB -0.191 62.940 63.200 -0.115 0.000 0.331 586 S HN -0.391 7.608 8.310 -0.519 0.000 1.766 587 G N -0.362 108.428 108.800 -0.016 0.000 2.812 587 G HA2 -0.296 3.694 3.960 0.051 0.000 0.219 587 G HA3 -0.296 3.704 3.960 0.067 0.000 0.219 587 G C -1.294 173.724 174.900 0.195 0.000 1.275 587 G CA 0.278 45.416 45.100 0.064 0.000 0.769 587 G HN 0.440 8.714 8.290 -0.026 0.000 0.527 588 Y N -0.561 119.725 120.300 -0.023 0.000 2.982 588 Y HA -0.000 4.548 4.550 -0.003 0.000 0.355 588 Y C -1.857 174.069 175.900 0.043 0.000 1.408 588 Y CA -0.512 57.596 58.100 0.012 0.000 1.107 588 Y CB 1.173 39.658 38.460 0.042 0.000 2.117 588 Y HN -0.559 7.700 8.280 0.098 0.080 0.411 589 V N -0.651 119.047 119.914 -0.360 0.000 3.419 589 V HA -0.200 3.796 4.120 -0.206 0.000 0.488 589 V C -2.055 173.960 176.094 -0.131 0.000 0.682 589 V CA -0.374 61.850 62.300 -0.127 0.000 2.031 589 V CB -0.433 31.570 31.823 0.300 0.000 2.473 589 V HN 0.133 7.542 8.190 -1.301 0.000 0.503 590 P HA -0.026 4.317 4.420 -0.128 0.000 0.295 590 P C -0.845 176.454 177.300 -0.002 0.000 1.300 590 P CA -0.097 62.951 63.100 -0.087 0.000 0.801 590 P CB 0.821 32.482 31.700 -0.064 0.000 1.420 591 E N -0.819 119.386 120.200 0.008 0.000 2.045 591 E HA -0.146 4.228 4.350 0.041 0.000 0.195 591 E C 2.069 178.728 176.600 0.098 0.000 0.953 591 E CA 2.317 58.742 56.400 0.042 0.000 0.859 591 E CB -0.427 29.278 29.700 0.009 0.000 0.854 591 E HN -0.012 8.341 8.360 -0.012 0.000 0.471 592 E N 0.311 120.546 120.200 0.057 0.000 2.273 592 E HA -0.214 4.172 4.350 0.061 0.000 0.198 592 E C 2.110 178.747 176.600 0.061 0.000 1.002 592 E CA 2.897 59.330 56.400 0.054 0.000 0.828 592 E CB -0.817 28.899 29.700 0.027 0.000 0.747 592 E HN 0.296 8.675 8.360 0.033 0.000 0.491 593 I N -0.867 119.745 120.570 0.070 0.000 2.546 593 I HA -0.241 3.946 4.170 0.029 0.000 0.255 593 I C 1.471 177.645 176.117 0.095 0.000 1.163 593 I CA 2.256 63.593 61.300 0.061 0.000 1.457 593 I CB -1.045 36.983 38.000 0.047 0.000 1.092 593 I HN -0.191 8.012 8.210 0.065 0.046 0.434 594 W N 1.044 122.327 121.300 -0.027 0.000 2.480 594 W HA -0.361 4.291 4.660 -0.013 0.000 0.299 594 W C 1.195 177.707 176.519 -0.011 0.000 1.187 594 W CA 3.837 61.172 57.345 -0.018 0.000 1.347 594 W CB 0.669 30.116 29.460 -0.021 0.000 1.121 594 W HN 0.338 8.524 8.180 0.277 0.160 0.533 595 K N -1.283 119.234 120.400 0.194 0.000 2.063 595 K HA -0.400 3.991 4.320 0.119 0.000 0.208 595 K C 2.760 179.341 176.600 -0.032 0.000 1.048 595 K CA 3.375 59.715 56.287 0.089 0.000 0.928 595 K CB -0.240 32.322 32.500 0.104 0.000 0.713 595 K HN -0.535 7.874 8.250 0.264 0.000 0.442 596 K N -1.673 118.710 120.400 -0.027 0.000 1.985 596 K HA -0.251 4.046 4.320 -0.038 0.000 0.210 596 K C 2.152 178.689 176.600 -0.104 0.000 1.047 596 K CA 2.750 59.008 56.287 -0.049 0.000 0.932 596 K CB -0.147 32.337 32.500 -0.027 0.000 0.716 596 K HN -0.658 7.598 8.250 0.010 0.000 0.439 597 A N -1.393 121.340 122.820 -0.146 0.000 1.997 597 A HA -0.308 3.931 4.320 -0.136 0.000 0.221 597 A C 2.384 179.812 177.584 -0.260 0.000 1.172 597 A CA 2.991 54.909 52.037 -0.198 0.000 0.645 597 A CB -0.942 17.913 19.000 -0.241 0.000 0.813 597 A HN -0.468 7.611 8.150 -0.119 0.000 0.454 598 E N -2.939 117.053 120.200 -0.347 0.000 2.106 598 E HA -0.364 3.774 4.350 -0.354 0.000 0.192 598 E C 2.337 178.839 176.600 -0.163 0.000 0.984 598 E CA 2.762 58.973 56.400 -0.315 0.000 0.806 598 E CB -0.116 29.381 29.700 -0.339 0.000 0.750 598 E HN -0.324 7.788 8.360 -0.375 0.024 0.458 599 E N -0.038 120.091 120.200 -0.119 0.000 2.047 599 E HA -0.291 4.023 4.350 -0.060 0.000 0.191 599 E C 1.687 178.245 176.600 -0.069 0.000 0.987 599 E CA 2.646 59.003 56.400 -0.072 0.000 0.799 599 E CB -0.500 29.170 29.700 -0.050 0.000 0.752 599 E HN -0.384 7.781 8.360 -0.127 0.119 0.449 600 A N -0.845 121.928 122.820 -0.078 0.000 1.892 600 A HA -0.280 4.011 4.320 -0.050 0.000 0.218 600 A C 2.252 179.798 177.584 -0.064 0.000 1.188 600 A CA 3.228 55.226 52.037 -0.065 0.000 0.631 600 A CB -0.805 18.154 19.000 -0.068 0.000 0.822 600 A HN -0.535 7.560 8.150 -0.090 0.000 0.447 601 V N -2.196 117.667 119.914 -0.084 0.000 2.427 601 V HA -0.613 3.471 4.120 -0.061 0.000 0.248 601 V C 2.189 178.249 176.094 -0.056 0.000 1.051 601 V CA 4.166 66.422 62.300 -0.074 0.000 1.048 601 V CB -0.335 31.430 31.823 -0.096 0.000 0.666 601 V HN -0.508 7.616 8.190 -0.110 0.000 0.456 602 N N -0.391 118.274 118.700 -0.058 0.000 2.188 602 N HA -0.277 4.442 4.740 -0.035 0.000 0.184 602 N C 2.321 177.813 175.510 -0.031 0.000 1.018 602 N CA 3.321 56.347 53.050 -0.040 0.000 0.858 602 N CB -0.625 37.840 38.487 -0.037 0.000 0.989 602 N HN -0.503 7.756 8.380 -0.072 0.078 0.426 603 E N 0.533 120.714 120.200 -0.033 0.000 2.015 603 E HA -0.290 4.047 4.350 -0.021 0.000 0.191 603 E C 2.255 178.841 176.600 -0.023 0.000 0.991 603 E CA 2.762 59.147 56.400 -0.025 0.000 0.802 603 E CB -0.128 29.556 29.700 -0.026 0.000 0.759 603 E HN 0.025 8.350 8.360 -0.040 0.011 0.447 604 V N -0.093 119.805 119.914 -0.026 0.000 2.594 604 V HA -0.354 3.754 4.120 -0.019 0.000 0.253 604 V C 1.545 177.627 176.094 -0.020 0.000 1.069 604 V CA 2.840 65.126 62.300 -0.023 0.000 1.082 604 V CB -0.404 31.404 31.823 -0.025 0.000 0.680 604 V HN -0.195 7.976 8.190 -0.032 0.000 0.469 605 K N -0.525 119.862 120.400 -0.022 0.000 2.031 605 K HA -0.281 4.029 4.320 -0.017 0.000 0.205 605 K C 2.342 178.934 176.600 -0.014 0.000 1.049 605 K CA 3.726 60.002 56.287 -0.018 0.000 0.939 605 K CB -0.310 32.178 32.500 -0.020 0.000 0.717 605 K HN -0.299 7.903 8.250 -0.027 0.032 0.438 606 R N -1.094 119.398 120.500 -0.014 0.000 2.189 606 R HA -0.326 4.009 4.340 -0.009 0.000 0.223 606 R C 2.321 178.615 176.300 -0.010 0.000 1.092 606 R CA 2.827 58.921 56.100 -0.011 0.000 0.989 606 R CB -0.057 30.237 30.300 -0.011 0.000 0.876 606 R HN -0.348 7.911 8.270 -0.017 0.000 0.457 607 Q N -0.860 118.933 119.800 -0.011 0.000 2.008 607 Q HA -0.173 4.162 4.340 -0.009 0.000 0.196 607 Q C 2.488 178.483 176.000 -0.009 0.000 0.973 607 Q CA 3.164 58.961 55.803 -0.010 0.000 0.826 607 Q CB -0.074 28.657 28.738 -0.011 0.000 0.894 607 Q HN -0.272 7.860 8.270 -0.014 0.130 0.439 608 A N 0.059 122.873 122.820 -0.010 0.000 1.997 608 A HA -0.357 3.958 4.320 -0.008 0.000 0.221 608 A C 1.872 179.452 177.584 -0.007 0.000 1.172 608 A CA 3.007 55.039 52.037 -0.009 0.000 0.645 608 A CB -0.684 18.311 19.000 -0.009 0.000 0.813 608 A HN 0.018 8.161 8.150 -0.012 0.000 0.454 609 M N -3.330 116.266 119.600 -0.007 0.000 2.213 609 M HA -0.307 4.170 4.480 -0.005 0.000 0.263 609 M C 1.819 178.116 176.300 -0.005 0.000 1.062 609 M CA 2.850 58.146 55.300 -0.006 0.000 1.105 609 M CB -0.916 31.680 32.600 -0.005 0.000 1.385 609 M HN -0.600 7.651 8.290 -0.008 0.034 0.417 610 T N 2.937 117.488 114.554 -0.005 0.000 2.777 610 T HA -0.401 3.947 4.350 -0.004 0.000 0.266 610 T C 1.893 176.590 174.700 -0.004 0.000 1.040 610 T CA 5.133 67.230 62.100 -0.005 0.000 1.141 610 T CB -0.367 68.498 68.868 -0.005 0.000 0.868 610 T HN 0.391 8.477 8.240 -0.006 0.150 0.444 611 E N 0.280 120.477 120.200 -0.005 0.000 2.267 611 E HA -0.229 4.118 4.350 -0.004 0.000 0.197 611 E C 1.318 177.916 176.600 -0.004 0.000 0.998 611 E CA 2.651 59.048 56.400 -0.004 0.000 0.830 611 E CB -0.345 29.352 29.700 -0.005 0.000 0.751 611 E HN -0.603 7.667 8.360 -0.005 0.086 0.491 612 L N -2.207 119.014 121.223 -0.004 0.000 2.145 612 L HA -0.027 4.311 4.340 -0.003 0.000 0.201 612 L C 2.157 179.025 176.870 -0.003 0.000 1.075 612 L CA 1.777 56.615 54.840 -0.003 0.000 0.773 612 L CB 0.126 42.183 42.059 -0.003 0.000 0.936 612 L HN -0.996 7.065 8.230 -0.004 0.166 0.451 613 Q N 0.956 120.755 119.800 -0.003 0.000 2.248 613 Q HA -0.265 4.073 4.340 -0.002 0.000 0.208 613 Q C 1.365 177.363 176.000 -0.002 0.000 0.984 613 Q CA 2.707 58.508 55.803 -0.002 0.000 0.875 613 Q CB -0.103 28.633 28.738 -0.002 0.000 0.910 613 Q HN -0.053 8.215 8.270 -0.003 0.000 0.433 614 K N -4.199 116.199 120.400 -0.002 0.000 2.446 614 K HA 0.084 4.403 4.320 -0.002 0.000 0.203 614 K C -0.469 176.130 176.600 -0.002 0.000 1.027 614 K CA -0.736 55.550 56.287 -0.002 0.000 1.166 614 K CB -0.028 32.470 32.500 -0.002 0.000 0.869 614 K HN -0.616 7.591 8.250 -0.003 0.041 0.504 615 A N 0.000 122.819 122.820 -0.002 0.000 0.000 615 A HA 0.000 4.362 4.320 -0.002 -0.043 0.000 615 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 615 A CB 0.000 18.999 19.000 -0.002 0.000 0.000 615 A HN 0.000 7.952 8.150 -0.002 0.197 0.000