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 1y8f_1_A DATA FIRST_RESID 566 DATA SEQUENCE QHNFEVWTAT TPTYCYECEG LLWGIARQGM RCTECGVKCH EKCQDLLNAD DATA SEQUENCE C 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 566 Q HA 0.000 4.204 4.340 -0.227 0.000 0.214 566 Q C 0.000 175.860 176.000 -0.234 0.000 1.003 566 Q CA 0.000 55.704 55.803 -0.165 0.000 1.022 566 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 567 H N 1.589 120.579 119.070 -0.133 0.000 2.886 567 H HA -0.077 4.277 4.556 -0.336 0.000 0.329 567 H C 0.409 175.521 175.328 -0.360 0.000 1.044 567 H CA 1.277 57.084 56.048 -0.401 0.000 1.456 567 H CB 0.699 29.914 29.762 -0.912 0.000 1.464 567 H HN 0.122 8.259 8.280 -0.237 0.000 0.573 568 N N 5.242 123.825 118.700 -0.196 0.000 3.193 568 N HA -0.096 4.633 4.740 -0.018 0.000 0.312 568 N C -1.112 174.355 175.510 -0.071 0.000 1.261 568 N CA -0.868 52.128 53.050 -0.089 0.000 1.208 568 N CB -0.796 37.652 38.487 -0.065 0.000 1.471 568 N HN 0.202 8.464 8.380 -0.196 0.000 0.548 569 F N 1.865 121.857 119.950 0.070 0.000 2.557 569 F HA -0.267 4.423 4.527 0.029 -0.146 0.384 569 F C 0.213 176.050 175.800 0.063 0.000 1.057 569 F CA 1.171 59.204 58.000 0.056 0.000 1.169 569 F CB -0.440 38.600 39.000 0.067 0.000 1.070 569 F HN -0.124 8.133 8.300 0.053 0.075 0.554 570 E N 4.568 124.921 120.200 0.256 0.000 2.235 570 E HA 0.348 4.800 4.350 0.170 0.000 0.265 570 E C -0.713 176.026 176.600 0.233 0.000 0.940 570 E CA -2.207 54.309 56.400 0.193 0.000 0.819 570 E CB 2.649 32.429 29.700 0.133 0.000 1.206 570 E HN 0.954 9.338 8.360 0.249 0.125 0.409 571 V N 2.338 122.361 119.914 0.181 0.000 2.420 571 V HA -0.197 4.155 4.120 0.185 -0.121 0.274 571 V C -0.436 175.796 176.094 0.230 0.000 1.003 571 V CA 2.338 64.743 62.300 0.174 0.000 1.092 571 V CB -0.676 31.207 31.823 0.101 0.000 1.002 571 V HN 0.352 8.628 8.190 0.143 0.000 0.473 572 W N 9.840 131.175 121.300 0.059 0.000 2.656 572 W HA 0.361 5.050 4.660 0.049 0.000 0.327 572 W C -2.262 174.292 176.519 0.058 0.000 1.041 572 W CA -1.822 55.556 57.345 0.055 0.000 1.229 572 W CB 3.288 32.783 29.460 0.058 0.000 1.397 572 W HN 0.527 8.848 8.180 0.402 0.101 0.479 573 T N 8.865 122.973 114.554 -0.743 0.000 2.744 573 T HA 0.021 4.014 4.350 -0.718 -0.074 0.291 573 T C -1.050 172.904 174.700 -1.243 0.000 0.957 573 T CA -0.020 61.592 62.100 -0.814 0.000 1.002 573 T CB 0.542 69.199 68.868 -0.351 0.000 0.919 573 T HN 0.170 8.159 8.240 -0.418 0.000 0.468 574 A N 7.956 130.016 122.820 -1.266 0.000 2.473 574 A HA -0.076 3.837 4.320 -0.678 0.000 0.282 574 A C 0.245 177.860 177.584 0.052 0.000 1.163 574 A CA 0.600 52.257 52.037 -0.634 0.000 0.827 574 A CB -0.073 18.826 19.000 -0.168 0.000 1.098 574 A HN -0.097 7.413 8.150 -1.066 0.000 0.515 575 T N -0.108 114.500 114.554 0.089 0.000 2.951 575 T HA -0.247 4.214 4.350 0.185 0.000 0.268 575 T C 0.049 174.897 174.700 0.247 0.000 1.073 575 T CA 1.925 64.134 62.100 0.183 0.000 1.134 575 T CB 0.180 69.125 68.868 0.129 0.000 0.884 575 T HN 0.152 8.457 8.240 0.109 0.000 0.479 576 T N -2.332 112.245 114.554 0.038 0.000 2.896 576 T HA 0.432 4.597 4.350 -0.308 0.000 0.297 576 T C -2.523 171.717 174.700 -0.767 0.000 1.108 576 T CA -3.598 58.322 62.100 -0.300 0.000 1.004 576 T CB 2.038 70.833 68.868 -0.122 0.000 1.159 576 T HN -0.743 7.517 8.240 0.085 0.031 0.499 577 P HA -0.117 3.460 4.420 -1.405 0.000 0.255 577 P C -1.562 175.571 177.300 -0.277 0.000 1.173 577 P CA 0.504 63.029 63.100 -0.957 0.000 0.780 577 P CB -0.123 31.189 31.700 -0.647 0.000 0.758 578 T N 5.634 120.158 114.554 -0.051 0.000 2.861 578 T HA 0.181 4.626 4.350 0.160 0.000 0.287 578 T C -1.528 173.360 174.700 0.314 0.000 1.003 578 T CA -0.545 61.675 62.100 0.200 0.000 0.977 578 T CB 2.787 71.885 68.868 0.384 0.000 0.996 578 T HN -0.289 7.894 8.240 -0.095 0.000 0.448 579 Y N 2.588 122.918 120.300 0.050 0.000 2.316 579 Y HA 0.035 4.739 4.550 0.056 -0.121 0.324 579 Y C -0.390 175.539 175.900 0.048 0.000 1.267 579 Y CA -0.759 57.371 58.100 0.051 0.000 1.311 579 Y CB 1.025 39.512 38.460 0.045 0.000 1.267 579 Y HN 0.034 8.547 8.280 0.389 0.000 0.516 580 C N 2.801 122.156 119.300 0.092 0.000 2.499 580 C HA -0.028 4.577 4.460 0.012 -0.138 0.386 580 C C 0.863 175.950 174.990 0.162 0.000 1.293 580 C CA -0.881 58.165 59.018 0.046 0.000 1.884 580 C CB -0.621 27.118 27.740 -0.003 0.000 2.509 580 C HN 0.061 8.289 8.230 0.023 0.017 0.566 581 Y N 7.459 127.764 120.300 0.008 0.000 2.569 581 Y HA -0.228 4.342 4.550 0.035 0.000 0.293 581 Y C 0.343 176.257 175.900 0.024 0.000 1.144 581 Y CA 2.774 60.885 58.100 0.018 0.000 1.321 581 Y CB 0.199 38.659 38.460 0.000 0.000 0.982 581 Y HN 0.801 9.231 8.280 0.251 0.000 0.558 582 E N -2.280 117.985 120.200 0.109 0.000 2.045 582 E HA -0.084 4.301 4.350 0.058 0.000 0.190 582 E C -0.090 176.534 176.600 0.040 0.000 0.968 582 E CA 1.713 58.150 56.400 0.061 0.000 0.813 582 E CB 1.184 30.914 29.700 0.050 0.000 0.780 582 E HN -0.300 8.064 8.360 0.117 0.067 0.455 583 C N -3.294 116.045 119.300 0.065 0.000 3.000 583 C HA 0.456 4.933 4.460 0.030 0.000 0.286 583 C C 0.049 175.072 174.990 0.055 0.000 1.343 583 C CA -1.861 57.187 59.018 0.050 0.000 1.742 583 C CB 0.779 28.550 27.740 0.053 0.000 2.200 583 C HN -0.479 7.810 8.230 0.098 0.000 0.621 584 E N -0.970 119.275 120.200 0.074 0.000 2.228 584 E HA -0.407 4.191 4.350 0.210 -0.122 0.213 584 E C -1.305 175.319 176.600 0.041 0.000 1.282 584 E CA 1.428 57.915 56.400 0.146 0.000 0.707 584 E CB -2.250 27.537 29.700 0.145 0.000 1.150 584 E HN 0.300 8.569 8.360 0.067 0.132 0.362 585 G N -4.063 104.695 108.800 -0.069 0.000 2.557 585 G HA2 0.136 3.808 3.960 -0.481 0.000 0.310 585 G HA3 0.136 4.086 3.960 -0.016 0.000 0.310 585 G C -1.280 173.405 174.900 -0.359 0.000 1.328 585 G CA -1.308 43.641 45.100 -0.252 0.000 0.945 585 G HN -0.254 8.112 8.290 0.045 -0.049 0.494 586 L N 5.131 125.828 121.223 -0.876 0.000 2.615 586 L HA -0.308 3.935 4.340 -0.290 -0.077 0.284 586 L C 0.382 177.291 176.870 0.064 0.000 1.237 586 L CA 1.174 55.770 54.840 -0.407 0.000 0.905 586 L CB 0.791 42.704 42.059 -0.244 0.000 1.149 586 L HN 0.530 7.981 8.230 -1.297 0.000 0.499 587 L N 5.407 126.729 121.223 0.165 0.000 3.001 587 L HA 0.222 4.841 4.340 0.465 0.000 0.234 587 L C -0.324 176.840 176.870 0.491 0.000 1.321 587 L CA 0.306 55.317 54.840 0.286 0.000 1.138 587 L CB -1.353 40.766 42.059 0.099 0.000 1.503 587 L HN 0.849 9.053 8.230 0.142 0.111 0.487 588 W N -1.994 119.331 121.300 0.043 0.000 2.901 588 W HA 0.099 4.761 4.660 0.003 0.000 0.436 588 W C 1.434 177.960 176.519 0.012 0.000 1.613 588 W CA -1.066 56.292 57.345 0.020 0.000 1.538 588 W CB 3.265 32.743 29.460 0.031 0.000 1.983 588 W HN -0.362 7.966 8.180 0.414 0.101 0.692 589 G N -0.064 108.728 108.800 -0.012 0.000 4.244 589 G HA2 -0.342 3.616 3.960 -0.005 0.000 0.222 589 G HA3 -0.342 3.613 3.960 -0.009 0.000 0.222 589 G C -0.924 173.868 174.900 -0.179 0.000 1.665 589 G CA 0.581 45.647 45.100 -0.056 0.000 1.315 589 G HN 0.279 8.468 8.290 -0.169 0.000 0.637 590 I N 2.547 123.004 120.570 -0.188 0.000 3.685 590 I HA 0.090 4.131 4.170 -0.214 0.000 0.258 590 I C -0.422 175.550 176.117 -0.241 0.000 1.135 590 I CA 0.562 61.745 61.300 -0.196 0.000 1.436 590 I CB 1.713 39.642 38.000 -0.118 0.000 1.670 590 I HN 0.066 8.191 8.210 -0.142 0.000 0.424 591 A N 1.267 123.980 122.820 -0.179 0.000 2.582 591 A HA 0.274 4.474 4.320 -0.199 0.000 0.336 591 A C -0.050 177.424 177.584 -0.183 0.000 1.445 591 A CA -0.738 51.198 52.037 -0.169 0.000 0.997 591 A CB -0.510 18.432 19.000 -0.096 0.000 1.148 591 A HN -0.182 7.892 8.150 -0.127 0.000 0.514 592 R N -0.651 119.647 120.500 -0.336 0.000 2.211 592 R HA -0.272 4.218 4.340 -0.158 -0.245 0.240 592 R C 0.732 176.934 176.300 -0.162 0.000 1.144 592 R CA 1.006 56.928 56.100 -0.297 0.000 0.992 592 R CB -0.055 29.898 30.300 -0.579 0.000 0.869 592 R HN -0.143 7.873 8.270 -0.424 0.000 0.462 593 Q N -0.874 118.813 119.800 -0.188 0.000 2.427 593 Q HA -0.237 3.927 4.340 -0.295 0.000 0.310 593 Q C -0.116 175.795 176.000 -0.149 0.000 1.167 593 Q CA 1.128 56.814 55.803 -0.195 0.000 0.991 593 Q CB 0.548 29.220 28.738 -0.109 0.000 1.287 593 Q HN -0.412 7.694 8.270 -0.185 0.053 0.443 594 G N -1.011 107.710 108.800 -0.132 0.000 2.490 594 G HA2 0.476 4.572 3.960 0.104 0.000 0.308 594 G HA3 0.476 4.512 3.960 0.128 0.000 0.308 594 G C -2.563 172.514 174.900 0.295 0.000 1.286 594 G CA -0.206 44.949 45.100 0.091 0.000 0.825 594 G HN 0.003 8.124 8.290 -0.162 0.072 0.479 595 M N -1.104 118.740 119.600 0.407 0.000 2.464 595 M HA 0.796 5.671 4.480 0.369 -0.174 0.308 595 M C -2.011 174.516 176.300 0.378 0.000 1.127 595 M CA -1.667 53.837 55.300 0.339 0.000 0.913 595 M CB 5.060 37.709 32.600 0.082 0.000 1.689 595 M HN 0.916 9.325 8.290 0.370 0.103 0.445 596 R N 1.482 122.211 120.500 0.381 0.000 2.626 596 R HA 0.809 5.465 4.340 0.196 -0.198 0.274 596 R C -2.221 174.167 176.300 0.148 0.000 1.031 596 R CA -1.331 54.861 56.100 0.154 0.000 0.898 596 R CB 4.353 34.429 30.300 -0.372 0.000 1.222 596 R HN 1.016 9.523 8.270 0.394 0.000 0.455 597 C N 6.687 125.906 119.300 -0.135 0.000 2.601 597 C HA 0.151 4.524 4.460 -0.389 -0.147 0.409 597 C C 0.205 175.066 174.990 -0.214 0.000 1.293 597 C CA -0.763 58.014 59.018 -0.402 0.000 2.101 597 C CB 1.747 29.060 27.740 -0.712 0.000 2.639 597 C HN 0.815 8.858 8.230 -0.131 0.109 0.592 598 T N 4.284 118.748 114.554 -0.149 0.000 3.287 598 T HA 0.129 4.421 4.350 -0.097 0.000 0.253 598 T C -0.267 174.375 174.700 -0.096 0.000 0.975 598 T CA 0.845 62.888 62.100 -0.096 0.000 0.912 598 T CB -1.034 67.806 68.868 -0.047 0.000 1.071 598 T HN 0.071 8.219 8.240 -0.153 0.000 0.578 599 E N -0.587 119.540 120.200 -0.123 0.000 2.583 599 E HA 0.145 4.448 4.350 -0.078 0.000 0.204 599 E C -0.240 176.302 176.600 -0.097 0.000 0.860 599 E CA 0.835 57.179 56.400 -0.094 0.000 1.473 599 E CB 1.508 31.158 29.700 -0.083 0.000 1.469 599 E HN -0.074 8.085 8.360 -0.164 0.102 0.788 600 C N -1.652 117.569 119.300 -0.131 0.000 3.188 600 C HA 0.466 4.863 4.460 -0.106 0.000 0.315 600 C C 0.682 175.540 174.990 -0.220 0.000 1.285 600 C CA -1.008 57.923 59.018 -0.146 0.000 1.729 600 C CB 1.593 29.257 27.740 -0.127 0.000 2.257 600 C HN -0.300 7.831 8.230 -0.166 0.000 0.645 601 G N -1.603 107.044 108.800 -0.255 0.000 2.199 601 G HA2 -0.279 3.598 3.960 -0.279 0.000 0.254 601 G HA3 -0.279 3.524 3.960 -0.263 0.000 0.254 601 G C -1.356 173.303 174.900 -0.402 0.000 0.982 601 G CA 0.275 45.198 45.100 -0.296 0.000 0.632 601 G HN -0.528 7.616 8.290 -0.243 0.000 0.529 602 V N -0.140 119.500 119.914 -0.457 0.000 2.814 602 V HA -0.247 3.385 4.120 -0.812 0.000 0.307 602 V C -1.485 174.449 176.094 -0.267 0.000 1.089 602 V CA 0.844 62.814 62.300 -0.551 0.000 1.212 602 V CB 0.786 32.269 31.823 -0.568 0.000 0.912 602 V HN -0.383 7.469 8.190 -0.430 0.080 0.497 603 K N 6.929 127.170 120.400 -0.266 0.000 2.371 603 K HA 1.003 5.424 4.320 -0.131 -0.180 0.251 603 K C -0.708 175.877 176.600 -0.025 0.000 0.934 603 K CA -1.658 54.498 56.287 -0.218 0.000 0.798 603 K CB 2.979 35.086 32.500 -0.655 0.000 1.204 603 K HN 0.173 8.220 8.250 -0.339 0.000 0.427 604 C N -0.703 118.583 119.300 -0.023 0.000 3.340 604 C HA 0.442 4.852 4.460 -0.083 0.000 0.333 604 C C -1.115 173.832 174.990 -0.072 0.000 1.464 604 C CA -3.211 55.747 59.018 -0.101 0.000 1.337 604 C CB 2.738 30.323 27.740 -0.258 0.000 1.740 604 C HN 1.231 9.353 8.230 0.037 0.130 0.450 605 H N -0.178 118.900 119.070 0.014 0.000 2.548 605 H HA 0.058 4.659 4.556 0.074 0.000 0.366 605 H C 1.534 176.851 175.328 -0.017 0.000 1.433 605 H CA 0.697 56.760 56.048 0.024 0.000 1.443 605 H CB 1.224 30.988 29.762 0.004 0.000 1.594 605 H HN -0.383 7.906 8.280 0.015 0.000 0.608 606 E N 0.669 120.961 120.200 0.153 0.000 2.110 606 E HA -0.341 4.043 4.350 0.056 0.000 0.193 606 E C 1.013 177.631 176.600 0.030 0.000 0.988 606 E CA 4.225 60.666 56.400 0.067 0.000 0.804 606 E CB -0.121 29.611 29.700 0.054 0.000 0.745 606 E HN 0.634 9.120 8.360 0.209 0.000 0.458 607 K N -4.220 116.201 120.400 0.033 0.000 2.202 607 K HA 0.012 4.334 4.320 0.002 0.000 0.201 607 K C 1.120 177.715 176.600 -0.009 0.000 1.051 607 K CA 2.193 58.483 56.287 0.005 0.000 0.977 607 K CB -0.549 31.947 32.500 -0.006 0.000 0.792 607 K HN -0.026 8.261 8.250 0.061 0.000 0.469 608 C N 0.141 119.447 119.300 0.010 0.000 2.422 608 C HA -0.127 4.329 4.460 -0.006 0.000 0.286 608 C C 1.919 176.823 174.990 -0.143 0.000 1.412 608 C CA 2.642 61.649 59.018 -0.018 0.000 1.786 608 C CB -2.486 25.289 27.740 0.058 0.000 1.835 608 C HN 0.283 8.553 8.230 0.067 0.000 0.533 609 Q N -0.316 119.348 119.800 -0.228 0.000 2.181 609 Q HA -0.297 3.433 4.340 -1.017 0.000 0.205 609 Q C 0.808 176.691 176.000 -0.195 0.000 0.980 609 Q CA 2.623 58.141 55.803 -0.476 0.000 0.862 609 Q CB -0.807 27.741 28.738 -0.318 0.000 0.905 609 Q HN -0.415 7.726 8.270 -0.134 0.048 0.429 610 D N -1.384 118.982 120.400 -0.056 0.000 2.240 610 D HA 0.039 4.720 4.640 0.069 0.000 0.206 610 D C 1.238 177.559 176.300 0.035 0.000 0.963 610 D CA 1.137 55.152 54.000 0.025 0.000 0.863 610 D CB 1.015 41.831 40.800 0.027 0.000 0.973 610 D HN -0.530 7.785 8.370 -0.059 0.020 0.501 611 L N -2.009 119.219 121.223 0.009 0.000 2.156 611 L HA -0.200 4.160 4.340 0.033 0.000 0.208 611 L C 0.878 177.777 176.870 0.048 0.000 1.095 611 L CA 1.431 56.286 54.840 0.025 0.000 0.770 611 L CB 0.444 42.512 42.059 0.014 0.000 0.914 611 L HN -0.876 7.256 8.230 -0.016 0.088 0.439 612 L N -1.602 119.643 121.223 0.038 0.000 2.499 612 L HA -0.238 4.157 4.340 0.092 0.000 0.281 612 L C -0.729 176.258 176.870 0.195 0.000 1.234 612 L CA 0.388 55.290 54.840 0.104 0.000 0.839 612 L CB 0.752 42.853 42.059 0.070 0.000 1.104 612 L HN -0.240 7.848 8.230 -0.024 0.128 0.500 613 N N 2.227 121.057 118.700 0.215 0.000 2.530 613 N HA -0.095 4.747 4.740 0.170 0.000 0.273 613 N C -0.981 174.744 175.510 0.358 0.000 1.173 613 N CA 0.379 53.563 53.050 0.222 0.000 0.967 613 N CB 0.815 39.405 38.487 0.171 0.000 1.109 613 N HN 0.102 8.597 8.380 0.192 0.000 0.453 614 A N 1.123 124.078 122.820 0.226 0.000 2.312 614 A HA 0.094 4.506 4.320 0.154 0.000 0.328 614 A C -1.011 176.530 177.584 -0.072 0.000 1.158 614 A CA -0.459 51.626 52.037 0.080 0.000 0.821 614 A CB 1.733 20.750 19.000 0.028 0.000 1.170 614 A HN 0.108 8.351 8.150 0.154 0.000 0.490 615 D N -0.671 119.496 120.400 -0.387 0.000 3.941 615 D HA -0.057 4.502 4.640 -0.135 0.000 0.254 615 D C -1.521 174.593 176.300 -0.311 0.000 1.536 615 D CA 0.495 54.363 54.000 -0.221 0.000 0.788 615 D CB 0.578 41.362 40.800 -0.026 0.000 1.432 615 D HN -0.098 7.726 8.370 -0.909 0.000 0.733 616 C N 0.000 119.045 119.300 -0.426 0.000 0.000 616 C HA 0.000 4.327 4.460 -0.221 0.000 0.000 616 C CA 0.000 58.841 59.018 -0.295 0.000 0.000 616 C CB 0.000 27.529 27.740 -0.352 0.000 0.000 616 C HN 0.000 7.954 8.230 -0.460 0.000 0.000