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 2x7r_1_N DATA FIRST_RESID 531 DATA SEQUENCE GAASMTLTVQ ARQLLSGIVQ QQNNLLRAIE AQQHLLQLTV WGIKQLQARI DATA SEQUENCE L 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 531 G HA2 0.000 nan 3.960 nan 0.000 0.244 531 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 531 G C 0.000 174.900 174.900 0.000 0.000 0.946 531 G CA 0.000 45.100 45.100 0.000 0.000 0.502 532 A N 1.049 123.869 122.820 0.000 0.000 2.592 532 A HA 0.403 4.723 4.320 0.000 0.000 0.250 532 A C 1.473 179.057 177.584 0.000 0.000 1.017 532 A CA 0.972 53.009 52.037 0.000 0.000 0.794 532 A CB 0.054 19.054 19.000 0.000 0.000 0.917 532 A HN 1.724 nan 8.150 nan 0.000 0.515 533 A N 3.342 126.162 122.820 0.000 0.000 2.849 533 A HA 0.301 4.621 4.320 0.000 0.000 0.246 533 A C 1.535 179.119 177.584 0.000 0.000 1.820 533 A CA 0.688 52.725 52.037 0.000 0.000 1.512 533 A CB -1.092 17.908 19.000 0.000 0.000 0.884 533 A HN 1.577 nan 8.150 nan 0.000 0.626 534 S N -0.480 115.220 115.700 0.000 0.000 2.497 534 S HA 0.014 4.485 4.470 0.000 0.000 0.218 534 S C 1.805 176.405 174.600 0.000 0.000 1.023 534 S CA 0.204 58.404 58.200 0.000 0.000 0.913 534 S CB -0.261 62.939 63.200 0.000 0.000 0.800 534 S HN 0.453 nan 8.310 nan 0.000 0.505 535 M N 2.817 122.417 119.600 0.000 0.000 2.399 535 M HA -0.121 4.359 4.480 0.000 0.000 0.263 535 M C 2.322 178.622 176.300 0.000 0.000 1.067 535 M CA 2.209 57.509 55.300 0.000 0.000 1.084 535 M CB -2.406 30.194 32.600 0.000 0.000 1.252 535 M HN 0.379 nan 8.290 nan 0.000 0.454 536 T N 1.322 115.876 114.554 0.000 0.000 2.751 536 T HA -0.191 4.159 4.350 0.000 0.000 0.268 536 T C 1.822 176.522 174.700 0.000 0.000 1.045 536 T CA 1.599 63.699 62.100 0.000 0.000 1.142 536 T CB -0.449 68.419 68.868 0.000 0.000 0.851 536 T HN 0.255 nan 8.240 nan 0.000 0.474 537 L N 1.168 122.391 121.223 0.000 0.000 2.127 537 L HA 0.034 4.374 4.340 0.000 0.000 0.203 537 L C 2.691 179.561 176.870 0.000 0.000 1.080 537 L CA 1.751 56.592 54.840 0.000 0.000 0.768 537 L CB -0.732 41.327 42.059 0.000 0.000 0.924 537 L HN 0.370 nan 8.230 nan 0.000 0.444 538 T N -4.285 110.269 114.554 0.000 0.000 3.014 538 T HA -0.095 4.255 4.350 0.000 0.000 0.263 538 T C 1.924 176.624 174.700 0.000 0.000 1.078 538 T CA 0.929 63.029 62.100 0.000 0.000 1.135 538 T CB -0.866 68.002 68.868 0.000 0.000 0.895 538 T HN 0.113 nan 8.240 nan 0.000 0.480 539 V N 1.510 121.424 119.914 0.000 0.000 2.324 539 V HA -0.281 3.839 4.120 0.000 0.000 0.250 539 V C 2.714 178.808 176.094 0.000 0.000 1.060 539 V CA 2.325 64.625 62.300 0.000 0.000 1.042 539 V CB -0.637 31.186 31.823 0.000 0.000 0.650 539 V HN 0.511 nan 8.190 nan 0.000 0.450 540 Q N -0.721 119.079 119.800 0.000 0.000 2.079 540 Q HA -0.059 4.281 4.340 0.000 0.000 0.200 540 Q C 2.284 178.284 176.000 0.000 0.000 0.974 540 Q CA 1.825 57.628 55.803 0.000 0.000 0.840 540 Q CB -0.428 28.310 28.738 0.000 0.000 0.898 540 Q HN 0.759 nan 8.270 nan 0.000 0.430 541 A N 0.919 123.739 122.820 0.000 0.000 1.972 541 A HA -0.202 4.118 4.320 0.000 0.000 0.219 541 A C 1.967 179.551 177.584 0.000 0.000 1.169 541 A CA 1.381 53.419 52.037 0.000 0.000 0.635 541 A CB -0.531 18.469 19.000 0.000 0.000 0.810 541 A HN 0.273 nan 8.150 nan 0.000 0.446 542 R N -0.703 119.797 120.500 0.000 0.000 2.081 542 R HA -0.200 4.140 4.340 0.000 0.000 0.235 542 R C 2.136 178.436 176.300 0.000 0.000 1.131 542 R CA 1.964 58.064 56.100 0.000 0.000 0.960 542 R CB -0.302 29.998 30.300 0.000 0.000 0.856 542 R HN 0.454 nan 8.270 nan 0.000 0.436 543 Q N 0.685 120.485 119.800 0.000 0.000 2.119 543 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 543 Q C 1.921 177.921 176.000 0.000 0.000 0.972 543 Q CA 1.195 56.999 55.803 0.000 0.000 0.847 543 Q CB -0.268 28.470 28.738 0.000 0.000 0.903 543 Q HN 0.338 nan 8.270 nan 0.000 0.433 544 L N -0.515 120.708 121.223 0.000 0.000 2.007 544 L HA -0.045 4.295 4.340 0.000 0.000 0.205 544 L C 1.876 178.746 176.870 0.001 0.000 1.073 544 L CA 1.647 56.488 54.840 0.000 0.000 0.744 544 L CB -0.719 41.340 42.059 0.000 0.000 0.898 544 L HN 0.315 nan 8.230 nan 0.000 0.435 545 L N -0.998 120.225 121.223 0.000 0.000 2.261 545 L HA -0.205 4.135 4.340 0.000 0.000 0.216 545 L C 2.658 179.528 176.870 0.000 0.000 1.114 545 L CA 1.286 56.127 54.840 0.000 0.000 0.777 545 L CB -0.708 41.352 42.059 0.000 0.000 0.910 545 L HN 0.384 nan 8.230 nan 0.000 0.440 546 S N 0.025 115.726 115.700 0.001 0.000 2.371 546 S HA -0.097 4.373 4.470 0.000 0.000 0.224 546 S C 2.041 176.641 174.600 0.001 0.000 1.029 546 S CA 1.261 59.462 58.200 0.001 0.000 0.978 546 S CB -0.287 62.913 63.200 0.001 0.000 0.833 546 S HN 0.513 nan 8.310 nan 0.000 0.466 547 G N 1.438 110.238 108.800 0.001 0.000 2.418 547 G HA2 -0.092 3.868 3.960 0.000 0.000 0.217 547 G HA3 -0.092 3.868 3.960 0.000 0.000 0.217 547 G C 1.421 176.321 174.900 0.001 0.000 1.158 547 G CA 0.831 45.932 45.100 0.001 0.000 0.771 547 G HN 0.554 nan 8.290 nan 0.000 0.545 548 I N 0.252 120.823 120.570 0.001 0.000 2.202 548 I HA -0.139 4.032 4.170 0.000 0.000 0.242 548 I C 2.784 178.901 176.117 0.001 0.000 1.091 548 I CA 0.494 61.794 61.300 0.001 0.000 1.368 548 I CB -0.246 37.754 38.000 0.001 0.000 1.058 548 I HN 0.026 nan 8.210 nan 0.000 0.410 549 V N 0.293 120.207 119.914 0.001 0.000 2.295 549 V HA -0.290 3.830 4.120 0.000 0.000 0.246 549 V C 2.530 178.625 176.094 0.001 0.000 1.049 549 V CA 1.692 63.992 62.300 0.001 0.000 1.024 549 V CB -0.697 31.126 31.823 0.001 0.000 0.648 549 V HN 0.445 nan 8.190 nan 0.000 0.447 550 Q N -0.230 119.571 119.800 0.001 0.000 2.077 550 Q HA -0.292 4.048 4.340 0.000 0.000 0.206 550 Q C 2.340 178.341 176.000 0.002 0.000 0.989 550 Q CA 2.322 58.126 55.803 0.002 0.000 0.853 550 Q CB -0.436 28.303 28.738 0.002 0.000 0.907 550 Q HN 0.718 nan 8.270 nan 0.000 0.418 551 Q N 0.439 120.240 119.800 0.002 0.000 2.234 551 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 551 Q C 1.808 177.809 176.000 0.002 0.000 0.980 551 Q CA 1.583 57.388 55.803 0.002 0.000 0.869 551 Q CB -0.012 28.727 28.738 0.002 0.000 0.912 551 Q HN 0.377 nan 8.270 nan 0.000 0.436 552 Q N -0.739 119.062 119.800 0.002 0.000 2.172 552 Q HA -0.098 4.243 4.340 0.000 0.000 0.200 552 Q C 1.703 177.704 176.000 0.002 0.000 0.964 552 Q CA 1.162 56.966 55.803 0.001 0.000 0.855 552 Q CB -0.065 28.673 28.738 0.001 0.000 0.918 552 Q HN 0.439 nan 8.270 nan 0.000 0.444 553 N N 1.141 119.843 118.700 0.002 0.000 2.166 553 N HA -0.147 4.594 4.740 0.000 0.000 0.186 553 N C 1.442 176.955 175.510 0.004 0.000 1.019 553 N CA 1.095 54.147 53.050 0.003 0.000 0.856 553 N CB 0.002 38.491 38.487 0.003 0.000 0.993 553 N HN 0.135 nan 8.380 nan 0.000 0.426 554 N N 0.380 119.083 118.700 0.004 0.000 2.043 554 N HA -0.117 4.623 4.740 0.000 0.000 0.193 554 N C 1.691 177.204 175.510 0.006 0.000 1.037 554 N CA 0.987 54.040 53.050 0.005 0.000 0.851 554 N CB -0.502 37.987 38.487 0.004 0.000 1.027 554 N HN 0.319 nan 8.380 nan 0.000 0.422 555 L N 0.191 121.417 121.223 0.004 0.000 2.046 555 L HA -0.126 4.214 4.340 0.000 0.000 0.208 555 L C 2.271 179.143 176.870 0.003 0.000 1.077 555 L CA 0.508 55.350 54.840 0.004 0.000 0.747 555 L CB -0.427 41.633 42.059 0.002 0.000 0.896 555 L HN 0.140 nan 8.230 nan 0.000 0.432 556 L N 0.200 121.424 121.223 0.002 0.000 2.012 556 L HA -0.204 4.136 4.340 0.000 0.000 0.210 556 L C 2.740 179.613 176.870 0.004 0.000 1.073 556 L CA 1.782 56.622 54.840 0.001 0.000 0.748 556 L CB -0.579 41.480 42.059 0.001 0.000 0.891 556 L HN 0.115 nan 8.230 nan 0.000 0.431 557 R N -0.793 119.713 120.500 0.009 0.000 2.092 557 R HA -0.070 4.270 4.340 0.000 0.000 0.231 557 R C 2.195 178.507 176.300 0.021 0.000 1.119 557 R CA 1.118 57.229 56.100 0.017 0.000 0.970 557 R CB -0.590 29.721 30.300 0.017 0.000 0.864 557 R HN 0.513 nan 8.270 nan 0.000 0.440 558 A N 1.506 124.335 122.820 0.015 0.000 1.877 558 A HA -0.139 4.181 4.320 0.000 0.000 0.216 558 A C 2.156 179.748 177.584 0.014 0.000 1.186 558 A CA 1.184 53.231 52.037 0.016 0.000 0.620 558 A CB -0.465 18.542 19.000 0.011 0.000 0.822 558 A HN 0.162 nan 8.150 nan 0.000 0.443 559 I N -0.261 120.312 120.570 0.005 0.000 2.208 559 I HA -0.273 3.897 4.170 0.000 0.000 0.245 559 I C 2.486 178.593 176.117 -0.016 0.000 1.097 559 I CA 1.595 62.892 61.300 -0.005 0.000 1.363 559 I CB -0.448 37.546 38.000 -0.009 0.000 1.051 559 I HN 0.438 nan 8.210 nan 0.000 0.413 560 E N 0.919 121.112 120.200 -0.012 0.000 2.072 560 E HA -0.194 4.156 4.350 0.000 0.000 0.191 560 E C 2.363 178.965 176.600 0.005 0.000 0.985 560 E CA 1.304 57.683 56.400 -0.036 0.000 0.801 560 E CB -0.167 29.532 29.700 -0.001 0.000 0.750 560 E HN 0.530 nan 8.360 nan 0.000 0.452 561 A N 1.285 124.153 122.820 0.081 0.000 1.929 561 A HA -0.197 4.123 4.320 0.000 0.000 0.216 561 A C 2.058 179.699 177.584 0.095 0.000 1.176 561 A CA 1.053 53.175 52.037 0.141 0.000 0.628 561 A CB -0.292 18.759 19.000 0.086 0.000 0.816 561 A HN 0.151 nan 8.150 nan 0.000 0.444 562 Q N -1.185 118.640 119.800 0.041 0.000 2.084 562 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 562 Q C 2.328 178.335 176.000 0.012 0.000 0.978 562 Q CA 1.627 57.446 55.803 0.026 0.000 0.844 562 Q CB -0.181 28.564 28.738 0.013 0.000 0.898 562 Q HN 0.692 nan 8.270 nan 0.000 0.426 563 Q N 0.473 120.253 119.800 -0.033 0.000 2.077 563 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 563 Q C 1.460 177.414 176.000 -0.077 0.000 0.989 563 Q CA 1.962 57.715 55.803 -0.083 0.000 0.853 563 Q CB -0.342 28.300 28.738 -0.160 0.000 0.907 563 Q HN 0.556 nan 8.270 nan 0.000 0.418 564 H N -1.185 117.885 119.070 -0.001 0.000 2.290 564 H HA -0.140 4.416 4.556 0.000 0.000 0.298 564 H C 1.692 177.020 175.328 -0.000 0.000 1.087 564 H CA 1.278 57.322 56.048 -0.007 0.000 1.291 564 H CB -0.120 29.633 29.762 -0.016 0.000 1.369 564 H HN 0.202 nan 8.280 nan 0.000 0.492 565 L N 0.602 121.908 121.223 0.139 0.000 2.079 565 L HA -0.168 4.172 4.340 0.000 0.000 0.210 565 L C 2.036 178.949 176.870 0.072 0.000 1.081 565 L CA 1.357 56.248 54.840 0.084 0.000 0.752 565 L CB -0.763 41.333 42.059 0.062 0.000 0.896 565 L HN 0.312 nan 8.230 nan 0.000 0.433 566 L N -1.336 119.920 121.223 0.056 0.000 2.056 566 L HA -0.195 4.145 4.340 0.000 0.000 0.207 566 L C 2.569 179.478 176.870 0.065 0.000 1.078 566 L CA 0.928 55.796 54.840 0.047 0.000 0.749 566 L CB -0.309 41.764 42.059 0.022 0.000 0.901 566 L HN 0.314 nan 8.230 nan 0.000 0.433 567 Q N -0.472 119.368 119.800 0.067 0.000 2.172 567 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 567 Q C 2.291 178.376 176.000 0.141 0.000 0.964 567 Q CA 1.198 57.055 55.803 0.089 0.000 0.855 567 Q CB -0.201 28.576 28.738 0.066 0.000 0.918 567 Q HN 0.518 nan 8.270 nan 0.000 0.444 568 L N 0.586 121.882 121.223 0.122 0.000 2.046 568 L HA -0.173 4.167 4.340 0.000 0.000 0.208 568 L C 2.580 179.594 176.870 0.240 0.000 1.077 568 L CA 1.786 56.721 54.840 0.158 0.000 0.747 568 L CB -0.815 41.297 42.059 0.088 0.000 0.896 568 L HN 0.321 nan 8.230 nan 0.000 0.432 569 T N -3.521 111.126 114.554 0.154 0.000 2.857 569 T HA -0.085 4.265 4.350 0.000 0.000 0.266 569 T C 1.816 176.586 174.700 0.117 0.000 1.048 569 T CA 0.975 63.150 62.100 0.125 0.000 1.139 569 T CB -0.535 68.379 68.868 0.077 0.000 0.874 569 T HN 0.046 nan 8.240 nan 0.000 0.455 570 V N 0.270 120.258 119.914 0.123 0.000 2.223 570 V HA -0.087 4.033 4.120 0.000 0.000 0.244 570 V C 2.231 178.406 176.094 0.135 0.000 1.045 570 V CA 1.973 64.336 62.300 0.104 0.000 1.000 570 V CB -1.044 30.836 31.823 0.096 0.000 0.635 570 V HN 0.727 nan 8.190 nan 0.000 0.445 571 W N 1.254 122.561 121.300 0.011 0.000 2.289 571 W HA -0.289 4.371 4.660 0.000 0.000 0.331 571 W C 2.378 178.902 176.519 0.008 0.000 1.283 571 W CA 2.793 60.144 57.345 0.011 0.000 1.252 571 W CB -1.152 28.317 29.460 0.014 0.000 1.153 571 W HN 0.298 nan 8.180 nan 0.000 0.467 572 G N 0.442 109.325 108.800 0.138 0.000 2.547 572 G HA2 -0.342 3.618 3.960 0.000 0.000 0.221 572 G HA3 -0.342 3.618 3.960 0.000 0.000 0.221 572 G C 1.487 176.284 174.900 -0.172 0.000 1.140 572 G CA 1.724 46.770 45.100 -0.091 0.000 0.760 572 G HN 0.447 nan 8.290 nan 0.000 0.583 573 I N -0.209 120.313 120.570 -0.081 0.000 2.500 573 I HA -0.015 4.155 4.170 0.000 0.000 0.252 573 I C 2.634 178.682 176.117 -0.115 0.000 1.142 573 I CA 0.786 62.041 61.300 -0.076 0.000 1.451 573 I CB -0.033 37.952 38.000 -0.025 0.000 1.093 573 I HN 0.081 nan 8.210 nan 0.000 0.430 574 K N 0.382 120.694 120.400 -0.147 0.000 2.365 574 K HA -0.093 4.227 4.320 0.000 0.000 0.199 574 K C 1.938 178.402 176.600 -0.228 0.000 1.045 574 K CA 0.685 56.881 56.287 -0.152 0.000 0.962 574 K CB 0.116 32.550 32.500 -0.110 0.000 0.759 574 K HN 0.327 nan 8.250 nan 0.000 0.469 575 Q N 0.260 119.841 119.800 -0.365 0.000 2.269 575 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 575 Q C 2.015 177.881 176.000 -0.224 0.000 0.946 575 Q CA 0.797 56.376 55.803 -0.373 0.000 0.877 575 Q CB 0.081 28.452 28.738 -0.611 0.000 0.963 575 Q HN 0.338 nan 8.270 nan 0.000 0.472 576 L N 0.284 121.397 121.223 -0.183 0.000 2.270 576 L HA -0.092 4.248 4.340 0.000 0.000 0.210 576 L C 2.398 179.216 176.870 -0.087 0.000 1.104 576 L CA 0.687 55.458 54.840 -0.116 0.000 0.804 576 L CB -0.180 41.824 42.059 -0.091 0.000 0.937 576 L HN 0.173 nan 8.230 nan 0.000 0.450 577 Q N 0.329 120.075 119.800 -0.089 0.000 2.020 577 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 577 Q C 1.909 177.871 176.000 -0.064 0.000 0.974 577 Q CA 1.339 57.103 55.803 -0.065 0.000 0.829 577 Q CB -0.191 28.512 28.738 -0.059 0.000 0.894 577 Q HN 0.483 nan 8.270 nan 0.000 0.433 578 A N 0.378 123.149 122.820 -0.081 0.000 2.281 578 A HA 0.046 4.366 4.320 0.000 0.000 0.231 578 A C 1.170 178.714 177.584 -0.068 0.000 1.317 578 A CA 0.417 52.413 52.037 -0.070 0.000 0.959 578 A CB -0.144 18.809 19.000 -0.078 0.000 0.900 578 A HN 0.115 nan 8.150 nan 0.000 0.497 579 R N -1.290 119.171 120.500 -0.065 0.000 2.556 579 R HA 0.390 4.730 4.340 0.000 0.000 0.276 579 R C 0.073 176.349 176.300 -0.040 0.000 0.931 579 R CA 0.054 56.122 56.100 -0.053 0.000 1.061 579 R CB 0.445 30.707 30.300 -0.062 0.000 1.432 579 R HN 0.433 nan 8.270 nan 0.000 0.547 580 I N 2.392 122.938 120.570 -0.040 0.000 2.261 580 I HA 0.182 4.352 4.170 0.000 0.000 0.285 580 I C -0.897 175.205 176.117 -0.025 0.000 1.113 580 I CA 0.006 61.288 61.300 -0.031 0.000 1.377 580 I CB 0.220 38.202 38.000 -0.030 0.000 1.530 580 I HN -0.029 nan 8.210 nan 0.000 0.607 581 L N 0.000 121.209 121.223 -0.023 0.000 2.949 581 L HA 0.000 4.340 4.340 0.000 0.000 0.249 581 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 581 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 581 L HN 0.000 nan 8.230 nan 0.000 0.502