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 2ql2_1_A DATA FIRST_RESID 543 DATA SEQUENCE RRMANNARER VRVRDINEAF RELGRMCQLH LKXXXAQTKL LILQQAVQVI DATA SEQUENCE LGLEQQVRE 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 543 R HA 0.000 nan 4.340 nan 0.000 0.208 543 R C 0.000 176.301 176.300 0.002 0.000 0.893 543 R CA 0.000 56.101 56.100 0.002 0.000 0.921 543 R CB 0.000 30.301 30.300 0.002 0.000 0.687 544 R N 0.348 120.849 120.500 0.002 0.000 2.127 544 R HA -0.074 4.266 4.340 -0.001 0.000 0.238 544 R C 2.441 178.743 176.300 0.003 0.000 1.134 544 R CA 2.483 58.585 56.100 0.002 0.000 0.975 544 R CB -0.318 29.983 30.300 0.002 0.000 0.865 544 R HN 0.642 nan 8.270 nan 0.000 0.447 545 M N -0.141 119.460 119.600 0.003 0.000 2.159 545 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 545 M C 1.978 178.280 176.300 0.003 0.000 1.063 545 M CA 2.062 57.363 55.300 0.003 0.000 1.110 545 M CB -0.099 32.502 32.600 0.002 0.000 1.374 545 M HN 0.253 nan 8.290 nan 0.000 0.411 546 A N 0.749 123.570 122.820 0.003 0.000 1.969 546 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 546 A C 1.735 179.321 177.584 0.004 0.000 1.169 546 A CA 1.637 53.676 52.037 0.003 0.000 0.635 546 A CB -0.727 18.275 19.000 0.003 0.000 0.810 546 A HN 0.644 nan 8.150 nan 0.000 0.445 547 N N 0.776 119.478 118.700 0.004 0.000 2.109 547 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 547 N C 1.279 176.792 175.510 0.005 0.000 1.034 547 N CA 1.358 54.410 53.050 0.004 0.000 0.846 547 N CB -0.574 37.915 38.487 0.004 0.000 1.010 547 N HN 0.419 nan 8.380 nan 0.000 0.425 548 N N 1.753 120.455 118.700 0.005 0.000 2.091 548 N HA -0.145 4.594 4.740 -0.001 0.000 0.193 548 N C 1.685 177.198 175.510 0.006 0.000 1.021 548 N CA 1.316 54.369 53.050 0.005 0.000 0.862 548 N CB -0.540 37.950 38.487 0.004 0.000 1.018 548 N HN 0.258 nan 8.380 nan 0.000 0.429 549 A N 1.360 124.183 122.820 0.005 0.000 1.877 549 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 549 A C 2.321 179.909 177.584 0.007 0.000 1.186 549 A CA 1.236 53.276 52.037 0.006 0.000 0.620 549 A CB -0.449 18.554 19.000 0.005 0.000 0.822 549 A HN 0.203 nan 8.150 nan 0.000 0.443 550 R N -0.996 119.507 120.500 0.006 0.000 2.073 550 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 550 R C 2.310 178.615 176.300 0.009 0.000 1.134 550 R CA 1.639 57.743 56.100 0.007 0.000 0.952 550 R CB -0.258 30.045 30.300 0.006 0.000 0.850 550 R HN 0.607 nan 8.270 nan 0.000 0.433 551 E N 0.846 121.051 120.200 0.009 0.000 2.085 551 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 551 E C 1.859 178.467 176.600 0.013 0.000 0.994 551 E CA 1.534 57.940 56.400 0.011 0.000 0.801 551 E CB -0.003 29.703 29.700 0.010 0.000 0.743 551 E HN 0.168 nan 8.360 nan 0.000 0.453 552 R N -0.476 120.031 120.500 0.011 0.000 2.120 552 R HA -0.072 4.268 4.340 -0.001 0.000 0.234 552 R C 2.360 178.668 176.300 0.015 0.000 1.123 552 R CA 1.283 57.390 56.100 0.012 0.000 0.975 552 R CB -0.284 30.021 30.300 0.010 0.000 0.866 552 R HN 0.140 nan 8.270 nan 0.000 0.446 553 V N 0.612 120.534 119.914 0.013 0.000 2.379 553 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 553 V C 2.436 178.540 176.094 0.016 0.000 1.044 553 V CA 1.452 63.760 62.300 0.013 0.000 1.036 553 V CB -0.476 31.353 31.823 0.010 0.000 0.664 553 V HN 0.275 nan 8.190 nan 0.000 0.453 554 R N -0.199 120.311 120.500 0.016 0.000 2.073 554 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 554 R C 2.201 178.518 176.300 0.028 0.000 1.134 554 R CA 1.676 57.787 56.100 0.018 0.000 0.952 554 R CB -0.299 30.011 30.300 0.016 0.000 0.850 554 R HN 0.398 nan 8.270 nan 0.000 0.433 555 V N 1.395 121.327 119.914 0.031 0.000 2.515 555 V HA -0.207 3.912 4.120 -0.001 0.000 0.250 555 V C 2.586 178.710 176.094 0.049 0.000 1.058 555 V CA 1.638 63.964 62.300 0.043 0.000 1.064 555 V CB -0.659 31.185 31.823 0.035 0.000 0.675 555 V HN 0.363 nan 8.190 nan 0.000 0.461 556 R N 0.415 120.937 120.500 0.036 0.000 2.092 556 R HA -0.149 4.191 4.340 -0.001 0.000 0.231 556 R C 1.798 178.123 176.300 0.041 0.000 1.119 556 R CA 1.868 57.989 56.100 0.036 0.000 0.970 556 R CB -0.506 29.808 30.300 0.024 0.000 0.864 556 R HN 0.471 nan 8.270 nan 0.000 0.440 557 D N 0.697 121.117 120.400 0.033 0.000 2.117 557 D HA -0.101 4.538 4.640 -0.001 0.000 0.198 557 D C 2.031 178.353 176.300 0.037 0.000 0.982 557 D CA 1.144 55.160 54.000 0.027 0.000 0.828 557 D CB -0.211 40.597 40.800 0.015 0.000 0.967 557 D HN 0.261 nan 8.370 nan 0.000 0.464 558 I N 1.060 121.662 120.570 0.052 0.000 2.179 558 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 558 I C 1.887 178.111 176.117 0.178 0.000 1.088 558 I CA 0.889 62.236 61.300 0.078 0.000 1.357 558 I CB -0.181 37.880 38.000 0.101 0.000 1.051 558 I HN -0.022 nan 8.210 nan 0.000 0.409 559 N N 0.417 119.227 118.700 0.183 0.000 2.289 559 N HA -0.216 4.523 4.740 -0.001 0.000 0.184 559 N C 1.742 177.355 175.510 0.171 0.000 1.016 559 N CA 1.065 54.243 53.050 0.213 0.000 0.872 559 N CB -0.230 38.320 38.487 0.104 0.000 0.973 559 N HN 0.393 nan 8.380 nan 0.000 0.433 560 E N 1.302 121.565 120.200 0.104 0.000 2.072 560 E HA 0.039 4.388 4.350 -0.001 0.000 0.190 560 E C 1.814 178.455 176.600 0.068 0.000 0.982 560 E CA 1.222 57.665 56.400 0.072 0.000 0.803 560 E CB -0.352 29.373 29.700 0.042 0.000 0.755 560 E HN 0.230 nan 8.360 nan 0.000 0.453 561 A N -0.189 122.656 122.820 0.041 0.000 1.908 561 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 561 A C 2.129 179.706 177.584 -0.012 0.000 1.181 561 A CA 1.438 53.461 52.037 -0.022 0.000 0.627 561 A CB -1.000 17.941 19.000 -0.099 0.000 0.818 561 A HN 0.369 nan 8.150 nan 0.000 0.445 562 F N -0.009 119.944 119.950 0.005 0.000 2.095 562 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 562 F C 2.592 178.396 175.800 0.007 0.000 1.104 562 F CA 1.900 59.903 58.000 0.005 0.000 1.232 562 F CB -0.351 38.651 39.000 0.004 0.000 0.987 562 F HN 0.124 nan 8.300 nan 0.000 0.475 563 R N 0.022 120.654 120.500 0.220 0.000 2.091 563 R HA -0.185 4.155 4.340 -0.001 0.000 0.238 563 R C 2.096 178.449 176.300 0.088 0.000 1.136 563 R CA 1.826 58.001 56.100 0.124 0.000 0.959 563 R CB -0.509 29.841 30.300 0.084 0.000 0.856 563 R HN 0.399 nan 8.270 nan 0.000 0.437 564 E N 0.482 120.723 120.200 0.068 0.000 2.031 564 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 564 E C 1.955 178.582 176.600 0.045 0.000 0.994 564 E CA 1.015 57.442 56.400 0.044 0.000 0.800 564 E CB -0.151 29.564 29.700 0.024 0.000 0.752 564 E HN 0.091 nan 8.360 nan 0.000 0.447 565 L N 0.866 122.112 121.223 0.037 0.000 2.079 565 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 565 L C 2.100 179.012 176.870 0.071 0.000 1.081 565 L CA 2.187 57.046 54.840 0.032 0.000 0.752 565 L CB -0.840 41.210 42.059 -0.014 0.000 0.896 565 L HN 0.109 nan 8.230 nan 0.000 0.433 566 G N -1.288 107.574 108.800 0.103 0.000 2.418 566 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.217 566 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.217 566 G C 1.786 176.731 174.900 0.074 0.000 1.158 566 G CA 1.297 46.457 45.100 0.101 0.000 0.771 566 G HN 0.545 nan 8.290 nan 0.000 0.545 567 R N -0.150 120.388 120.500 0.064 0.000 2.066 567 R HA 0.161 4.500 4.340 -0.001 0.000 0.232 567 R C 2.334 178.671 176.300 0.062 0.000 1.131 567 R CA 1.976 58.107 56.100 0.050 0.000 0.955 567 R CB -1.065 29.259 30.300 0.039 0.000 0.851 567 R HN 0.406 nan 8.270 nan 0.000 0.432 568 M N 0.680 120.325 119.600 0.076 0.000 2.089 568 M HA -0.168 4.312 4.480 -0.001 0.000 0.257 568 M C 2.340 178.759 176.300 0.199 0.000 1.071 568 M CA 2.110 57.482 55.300 0.120 0.000 1.096 568 M CB -0.717 31.940 32.600 0.095 0.000 1.330 568 M HN 0.489 nan 8.290 nan 0.000 0.403 569 C N -0.609 118.772 119.300 0.136 0.000 2.446 569 C HA -0.096 4.363 4.460 -0.001 0.000 0.277 569 C C 3.080 178.147 174.990 0.128 0.000 1.275 569 C CA 1.444 60.544 59.018 0.137 0.000 1.727 569 C CB -1.762 26.026 27.740 0.081 0.000 2.010 569 C HN 0.738 nan 8.230 nan 0.000 0.486 570 Q N -0.083 119.766 119.800 0.082 0.000 2.364 570 Q HA 0.133 4.472 4.340 -0.001 0.000 0.207 570 Q C 1.934 177.951 176.000 0.028 0.000 0.970 570 Q CA 1.798 57.632 55.803 0.051 0.000 0.888 570 Q CB -1.148 27.611 28.738 0.034 0.000 0.951 570 Q HN 0.826 nan 8.270 nan 0.000 0.469 571 L N -1.423 119.810 121.223 0.017 0.000 2.599 571 L HA 0.201 4.540 4.340 -0.001 0.000 0.230 571 L C 1.750 178.472 176.870 -0.247 0.000 1.141 571 L CA 1.349 56.129 54.840 -0.100 0.000 0.877 571 L CB -0.857 41.127 42.059 -0.125 0.000 1.009 571 L HN 0.808 nan 8.230 nan 0.000 0.447 572 H N -1.817 117.258 119.070 0.008 0.000 3.078 572 H HA 0.547 5.103 4.556 -0.001 0.000 0.263 572 H C 0.020 175.352 175.328 0.007 0.000 1.177 572 H CA 0.011 56.063 56.048 0.007 0.000 1.128 572 H CB 1.255 31.021 29.762 0.007 0.000 1.623 572 H HN 0.479 nan 8.280 nan 0.000 0.592 573 L N -0.278 120.998 121.223 0.088 0.000 2.192 573 L HA 0.448 4.787 4.340 -0.001 0.000 0.250 573 L C 0.881 177.768 176.870 0.028 0.000 1.114 573 L CA -0.975 53.899 54.840 0.057 0.000 1.065 573 L CB 0.315 42.407 42.059 0.056 0.000 1.609 573 L HN -0.050 nan 8.230 nan 0.000 0.495 579 Q N 0.966 120.763 119.800 -0.005 0.000 2.176 579 Q HA -0.087 4.253 4.340 -0.001 0.000 0.296 579 Q C -0.196 175.785 176.000 -0.031 0.000 1.072 579 Q CA 0.541 56.340 55.803 -0.005 0.000 0.623 579 Q CB -1.574 27.170 28.738 0.010 0.000 0.838 579 Q HN 1.097 nan 8.270 nan 0.000 0.326 580 T N -2.406 112.120 114.554 -0.047 0.000 2.884 580 T HA 0.425 4.775 4.350 -0.001 0.000 0.277 580 T C 1.164 175.777 174.700 -0.144 0.000 0.976 580 T CA -0.593 61.450 62.100 -0.094 0.000 0.956 580 T CB 1.183 70.005 68.868 -0.077 0.000 1.113 580 T HN 0.353 nan 8.240 nan 0.000 0.554 581 K N -0.493 119.738 120.400 -0.282 0.000 2.097 581 K HA -0.015 4.304 4.320 -0.001 0.000 0.205 581 K C 2.048 178.577 176.600 -0.119 0.000 1.050 581 K CA 0.663 56.654 56.287 -0.493 0.000 0.938 581 K CB -0.477 31.469 32.500 -0.923 0.000 0.718 581 K HN 0.333 nan 8.250 nan 0.000 0.442 582 L N 1.508 122.687 121.223 -0.072 0.000 2.017 582 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 582 L C 2.113 179.001 176.870 0.029 0.000 1.073 582 L CA 1.350 56.193 54.840 0.005 0.000 0.745 582 L CB -0.577 41.477 42.059 -0.009 0.000 0.894 582 L HN 0.061 nan 8.230 nan 0.000 0.432 583 L N -0.550 120.678 121.223 0.009 0.000 2.083 583 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 583 L C 2.321 179.221 176.870 0.051 0.000 1.083 583 L CA 1.735 56.588 54.840 0.022 0.000 0.752 583 L CB -0.520 41.544 42.059 0.008 0.000 0.899 583 L HN 0.318 nan 8.230 nan 0.000 0.433 584 I N -1.331 119.284 120.570 0.076 0.000 2.315 584 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 584 I C 2.269 178.476 176.117 0.150 0.000 1.117 584 I CA 1.093 62.473 61.300 0.134 0.000 1.404 584 I CB -0.241 37.898 38.000 0.232 0.000 1.071 584 I HN 0.243 nan 8.210 nan 0.000 0.419 585 L N 0.033 121.367 121.223 0.185 0.000 2.141 585 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 585 L C 2.580 179.492 176.870 0.070 0.000 1.094 585 L CA 1.294 56.216 54.840 0.137 0.000 0.763 585 L CB -0.484 41.672 42.059 0.160 0.000 0.908 585 L HN 0.333 nan 8.230 nan 0.000 0.437 586 Q N -0.567 119.270 119.800 0.060 0.000 2.083 586 Q HA -0.194 4.146 4.340 -0.001 0.000 0.198 586 Q C 2.220 178.238 176.000 0.030 0.000 0.969 586 Q CA 1.134 56.959 55.803 0.037 0.000 0.838 586 Q CB -0.087 28.669 28.738 0.030 0.000 0.900 586 Q HN 0.558 nan 8.270 nan 0.000 0.436 587 Q N 0.525 120.347 119.800 0.037 0.000 2.084 587 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 587 Q C 2.204 178.216 176.000 0.019 0.000 0.978 587 Q CA 1.283 57.105 55.803 0.031 0.000 0.844 587 Q CB -0.274 28.489 28.738 0.041 0.000 0.898 587 Q HN 0.369 nan 8.270 nan 0.000 0.426 588 A N 0.513 123.347 122.820 0.024 0.000 1.917 588 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 588 A C 2.361 179.935 177.584 -0.016 0.000 1.182 588 A CA 1.675 53.712 52.037 0.001 0.000 0.633 588 A CB -0.902 18.100 19.000 0.003 0.000 0.819 588 A HN 0.228 nan 8.150 nan 0.000 0.448 589 V N -0.164 119.747 119.914 -0.005 0.000 2.261 589 V HA -0.322 3.797 4.120 -0.001 0.000 0.246 589 V C 2.746 178.831 176.094 -0.015 0.000 1.047 589 V CA 2.376 64.670 62.300 -0.010 0.000 1.015 589 V CB -0.783 31.039 31.823 -0.001 0.000 0.642 589 V HN 0.763 nan 8.190 nan 0.000 0.446 590 Q N -0.392 119.404 119.800 -0.007 0.000 2.061 590 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 590 Q C 2.276 178.264 176.000 -0.021 0.000 0.984 590 Q CA 2.365 58.163 55.803 -0.008 0.000 0.846 590 Q CB -0.127 28.613 28.738 0.003 0.000 0.902 590 Q HN 0.522 nan 8.270 nan 0.000 0.421 591 V N 1.044 120.939 119.914 -0.033 0.000 2.287 591 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 591 V C 2.312 178.341 176.094 -0.109 0.000 1.053 591 V CA 1.834 64.088 62.300 -0.076 0.000 1.027 591 V CB -0.504 31.254 31.823 -0.108 0.000 0.646 591 V HN 0.398 nan 8.190 nan 0.000 0.447 592 I N -0.547 119.969 120.570 -0.089 0.000 2.226 592 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 592 I C 2.320 178.404 176.117 -0.056 0.000 1.100 592 I CA 1.545 62.796 61.300 -0.082 0.000 1.374 592 I CB -0.315 37.649 38.000 -0.060 0.000 1.057 592 I HN 0.264 nan 8.210 nan 0.000 0.413 593 L N 0.276 121.475 121.223 -0.039 0.000 2.131 593 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 593 L C 2.637 179.492 176.870 -0.025 0.000 1.092 593 L CA 1.470 56.295 54.840 -0.026 0.000 0.759 593 L CB -1.081 40.967 42.059 -0.017 0.000 0.903 593 L HN 0.333 nan 8.230 nan 0.000 0.435 594 G N -0.026 108.757 108.800 -0.029 0.000 2.404 594 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.215 594 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.215 594 G C 1.517 176.404 174.900 -0.022 0.000 1.174 594 G CA 0.308 45.396 45.100 -0.020 0.000 0.780 594 G HN 0.113 nan 8.290 nan 0.000 0.537 595 L N 0.719 121.913 121.223 -0.048 0.000 2.017 595 L HA 0.005 4.344 4.340 -0.001 0.000 0.208 595 L C 2.755 179.609 176.870 -0.025 0.000 1.073 595 L CA 1.574 56.389 54.840 -0.042 0.000 0.745 595 L CB -0.673 41.333 42.059 -0.089 0.000 0.894 595 L HN 0.289 nan 8.230 nan 0.000 0.432 596 E N -1.023 119.159 120.200 -0.030 0.000 2.118 596 E HA -0.313 4.037 4.350 -0.001 0.000 0.195 596 E C 2.138 178.731 176.600 -0.012 0.000 0.992 596 E CA 1.116 57.504 56.400 -0.020 0.000 0.804 596 E CB -0.096 29.591 29.700 -0.021 0.000 0.741 596 E HN 0.396 nan 8.360 nan 0.000 0.458 597 Q N 1.209 121.003 119.800 -0.011 0.000 2.050 597 Q HA -0.211 4.128 4.340 -0.001 0.000 0.202 597 Q C 1.925 177.924 176.000 -0.001 0.000 0.980 597 Q CA 1.794 57.594 55.803 -0.005 0.000 0.840 597 Q CB -0.011 28.725 28.738 -0.004 0.000 0.898 597 Q HN 0.320 nan 8.270 nan 0.000 0.424 598 Q N -0.924 118.877 119.800 0.001 0.000 2.079 598 Q HA -0.046 4.293 4.340 -0.001 0.000 0.200 598 Q C 1.708 177.711 176.000 0.004 0.000 0.974 598 Q CA 1.469 57.275 55.803 0.006 0.000 0.840 598 Q CB 0.042 28.787 28.738 0.012 0.000 0.898 598 Q HN 0.226 nan 8.270 nan 0.000 0.430 599 V N 1.325 121.240 119.914 0.002 0.000 3.559 599 V HA -0.141 3.978 4.120 -0.001 0.000 0.272 599 V C 1.693 177.787 176.094 -0.000 0.000 1.235 599 V CA 1.184 63.485 62.300 0.001 0.000 1.192 599 V CB -0.869 30.953 31.823 -0.002 0.000 0.930 599 V HN 0.261 nan 8.190 nan 0.000 0.492 600 R N 0.114 120.614 120.500 -0.000 0.000 2.197 600 R HA 0.250 4.590 4.340 -0.001 0.000 0.188 600 R C 1.185 177.485 176.300 0.001 0.000 1.015 600 R CA 0.906 57.005 56.100 -0.001 0.000 1.132 600 R CB 0.329 30.628 30.300 -0.002 0.000 1.134 600 R HN 0.486 nan 8.270 nan 0.000 0.560 601 E N 0.000 120.201 120.200 0.002 0.000 0.000 601 E HA 0.000 4.349 4.350 -0.001 0.000 0.000 601 E CA 0.000 56.401 56.400 0.003 0.000 0.000 601 E CB 0.000 29.702 29.700 0.003 0.000 0.000 601 E HN 0.000 nan 8.360 nan 0.000 0.000