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 3bbp_1_D DATA FIRST_RESID 1570 DATA SEQUENCE KSADHLNGLL RETEATNAIL MEQIKLLKSE IRRLERNQ 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 1570 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1570 K C 0.000 176.644 176.600 0.073 0.000 0.988 1570 K CA 0.000 56.311 56.287 0.040 0.000 0.838 1570 K CB 0.000 32.523 32.500 0.039 0.000 1.064 1571 S N 0.498 116.243 115.700 0.076 0.000 2.593 1571 S HA 0.139 4.609 4.470 0.000 0.000 0.217 1571 S C 1.633 176.298 174.600 0.109 0.000 0.966 1571 S CA 0.436 58.709 58.200 0.122 0.000 0.914 1571 S CB 0.351 63.587 63.200 0.061 0.000 0.776 1571 S HN 0.274 8.584 8.310 -0.000 0.000 0.523 1572 A N 1.191 124.048 122.820 0.062 0.000 2.263 1572 A HA 0.096 4.416 4.320 0.000 0.000 0.205 1572 A C 1.202 178.806 177.584 0.032 0.000 1.226 1572 A CA 0.849 52.911 52.037 0.042 0.000 0.810 1572 A CB -0.399 18.616 19.000 0.024 0.000 0.784 1572 A HN 0.471 8.621 8.150 -0.000 0.000 0.486 1573 D N -1.193 119.232 120.400 0.041 0.000 2.369 1573 D HA 0.043 4.683 4.640 0.000 0.000 0.231 1573 D C 1.263 177.522 176.300 -0.069 0.000 0.967 1573 D CA 1.040 55.018 54.000 -0.038 0.000 0.905 1573 D CB -0.516 40.224 40.800 -0.100 0.000 1.044 1573 D HN 0.584 8.954 8.370 -0.000 0.000 0.487 1574 H N 0.243 119.313 119.070 -0.000 0.000 2.560 1574 H HA 0.100 4.656 4.556 -0.000 0.000 0.283 1574 H C 1.707 177.035 175.328 -0.000 0.000 1.028 1574 H CA 0.493 56.541 56.048 -0.000 0.000 1.221 1574 H CB -0.097 29.665 29.762 -0.000 0.000 1.363 1574 H HN 0.081 8.361 8.280 -0.000 0.000 0.594 1575 L N -0.549 120.730 121.223 0.094 0.000 2.313 1575 L HA -0.085 4.255 4.340 0.000 0.000 0.214 1575 L C 1.499 178.386 176.870 0.028 0.000 1.119 1575 L CA 0.684 55.556 54.840 0.055 0.000 0.809 1575 L CB -0.067 42.016 42.059 0.041 0.000 0.933 1575 L HN 0.276 8.506 8.230 -0.000 0.000 0.449 1576 N N 0.368 119.074 118.700 0.011 0.000 2.197 1576 N HA -0.057 4.683 4.740 0.000 0.000 0.184 1576 N C 1.944 177.451 175.510 -0.004 0.000 1.030 1576 N CA 1.293 54.341 53.050 -0.002 0.000 0.851 1576 N CB -0.543 37.935 38.487 -0.015 0.000 1.003 1576 N HN 0.154 8.534 8.380 -0.000 0.000 0.430 1577 G N 0.872 109.662 108.800 -0.016 0.000 2.475 1577 G HA2 -0.183 3.778 3.960 0.000 0.000 0.220 1577 G HA3 -0.183 3.778 3.960 0.000 0.000 0.220 1577 G C 1.346 176.251 174.900 0.009 0.000 1.125 1577 G CA 0.633 45.725 45.100 -0.013 0.000 0.755 1577 G HN 0.187 8.477 8.290 -0.000 0.000 0.565 1578 L N -0.742 120.495 121.223 0.024 0.000 2.162 1578 L HA 0.169 4.509 4.340 0.000 0.000 0.205 1578 L C 2.615 179.496 176.870 0.019 0.000 1.086 1578 L CA 0.195 55.053 54.840 0.029 0.000 0.778 1578 L CB -0.344 41.742 42.059 0.045 0.000 0.928 1578 L HN 0.228 8.458 8.230 -0.000 0.000 0.446 1579 L N 0.312 121.545 121.223 0.016 0.000 2.046 1579 L HA -0.183 4.157 4.340 0.000 0.000 0.208 1579 L C 2.716 179.590 176.870 0.007 0.000 1.077 1579 L CA 1.685 56.532 54.840 0.011 0.000 0.747 1579 L CB -0.349 41.715 42.059 0.009 0.000 0.896 1579 L HN 0.089 8.319 8.230 -0.000 0.000 0.432 1580 R N -0.519 119.984 120.500 0.005 0.000 2.189 1580 R HA -0.119 4.221 4.340 0.000 0.000 0.223 1580 R C 2.030 178.332 176.300 0.004 0.000 1.092 1580 R CA 1.398 57.499 56.100 0.002 0.000 0.989 1580 R CB -0.306 29.993 30.300 -0.001 0.000 0.876 1580 R HN 0.559 8.829 8.270 -0.000 0.000 0.457 1581 E N -0.235 119.968 120.200 0.006 0.000 2.112 1581 E HA -0.073 4.277 4.350 0.000 0.000 0.190 1581 E C 1.556 178.160 176.600 0.007 0.000 0.979 1581 E CA 1.270 57.674 56.400 0.007 0.000 0.814 1581 E CB 0.140 29.846 29.700 0.010 0.000 0.762 1581 E HN 0.232 8.592 8.360 -0.000 0.000 0.460 1582 T N 0.966 115.525 114.554 0.007 0.000 2.995 1582 T HA -0.074 4.276 4.350 0.000 0.000 0.269 1582 T C 1.440 176.143 174.700 0.005 0.000 1.091 1582 T CA 0.871 62.974 62.100 0.006 0.000 1.128 1582 T CB -0.037 68.836 68.868 0.007 0.000 0.891 1582 T HN 0.176 8.416 8.240 -0.000 0.000 0.492 1583 E N 0.646 120.848 120.200 0.004 0.000 2.318 1583 E HA 0.202 4.552 4.350 0.000 0.000 0.193 1583 E C 2.430 179.032 176.600 0.002 0.000 0.998 1583 E CA 0.426 56.827 56.400 0.003 0.000 0.859 1583 E CB -0.011 29.690 29.700 0.002 0.000 0.812 1583 E HN 0.444 8.804 8.360 -0.000 0.000 0.492 1584 A N 0.877 123.699 122.820 0.003 0.000 1.872 1584 A HA -0.118 4.202 4.320 0.000 0.000 0.214 1584 A C 2.307 179.892 177.584 0.002 0.000 1.187 1584 A CA 1.526 53.565 52.037 0.002 0.000 0.614 1584 A CB -0.692 18.309 19.000 0.002 0.000 0.826 1584 A HN 0.135 8.285 8.150 -0.000 0.000 0.442 1585 T N 0.131 114.687 114.554 0.003 0.000 2.915 1585 T HA -0.106 4.244 4.350 0.000 0.000 0.269 1585 T C 1.804 176.505 174.700 0.003 0.000 1.071 1585 T CA 1.434 63.536 62.100 0.003 0.000 1.132 1585 T CB -0.388 68.483 68.868 0.004 0.000 0.878 1585 T HN 0.569 8.809 8.240 -0.000 0.000 0.479 1586 N N 1.221 119.922 118.700 0.003 0.000 2.142 1586 N HA -0.005 4.735 4.740 0.000 0.000 0.186 1586 N C 1.943 177.454 175.510 0.002 0.000 1.023 1586 N CA 1.231 54.283 53.050 0.002 0.000 0.852 1586 N CB -0.345 38.143 38.487 0.002 0.000 0.998 1586 N HN 0.380 8.760 8.380 -0.000 0.000 0.424 1587 A N 1.118 123.939 122.820 0.002 0.000 1.845 1587 A HA -0.117 4.203 4.320 0.000 0.000 0.215 1587 A C 2.186 179.771 177.584 0.001 0.000 1.195 1587 A CA 1.680 53.718 52.037 0.001 0.000 0.616 1587 A CB -1.132 17.868 19.000 0.001 0.000 0.832 1587 A HN 0.515 8.665 8.150 -0.000 0.000 0.443 1588 I N -2.195 118.375 120.570 0.001 0.000 2.454 1588 I HA -0.199 3.971 4.170 0.000 0.000 0.254 1588 I C 2.122 178.240 176.117 0.001 0.000 1.156 1588 I CA 1.195 62.496 61.300 0.001 0.000 1.433 1588 I CB -0.513 37.487 38.000 0.001 0.000 1.082 1588 I HN 0.231 8.441 8.210 -0.000 0.000 0.432 1589 L N 0.369 121.593 121.223 0.001 0.000 1.994 1589 L HA -0.165 4.175 4.340 0.000 0.000 0.208 1589 L C 2.848 179.719 176.870 0.001 0.000 1.071 1589 L CA 1.776 56.617 54.840 0.001 0.000 0.745 1589 L CB -0.441 41.619 42.059 0.001 0.000 0.892 1589 L HN 0.276 8.506 8.230 -0.000 0.000 0.431 1590 M N -0.783 118.818 119.600 0.001 0.000 2.279 1590 M HA -0.204 4.276 4.480 0.000 0.000 0.264 1590 M C 2.043 178.344 176.300 0.001 0.000 1.062 1590 M CA 1.538 56.839 55.300 0.001 0.000 1.099 1590 M CB -0.245 32.355 32.600 0.001 0.000 1.394 1590 M HN 0.226 8.516 8.290 -0.000 0.000 0.426 1591 E N -0.117 120.084 120.200 0.001 0.000 2.047 1591 E HA -0.247 4.103 4.350 0.000 0.000 0.191 1591 E C 2.007 178.607 176.600 0.001 0.000 0.987 1591 E CA 1.075 57.475 56.400 0.001 0.000 0.799 1591 E CB -0.141 29.560 29.700 0.001 0.000 0.752 1591 E HN 0.531 8.891 8.360 -0.000 0.000 0.449 1592 Q N 0.735 120.535 119.800 0.001 0.000 2.124 1592 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 1592 Q C 2.162 178.162 176.000 0.001 0.000 0.977 1592 Q CA 1.052 56.855 55.803 0.001 0.000 0.850 1592 Q CB 0.006 28.745 28.738 0.001 0.000 0.901 1592 Q HN 0.309 8.579 8.270 -0.000 0.000 0.429 1593 I N 0.612 121.183 120.570 0.001 0.000 2.179 1593 I HA -0.311 3.859 4.170 0.000 0.000 0.242 1593 I C 2.250 178.367 176.117 0.001 0.000 1.088 1593 I CA 1.358 62.658 61.300 0.001 0.000 1.357 1593 I CB -0.228 37.772 38.000 0.001 0.000 1.051 1593 I HN 0.176 8.386 8.210 -0.000 0.000 0.409 1594 K N 0.741 121.141 120.400 0.001 0.000 2.063 1594 K HA -0.146 4.174 4.320 0.000 0.000 0.208 1594 K C 2.068 178.668 176.600 0.000 0.000 1.048 1594 K CA 1.276 57.563 56.287 0.000 0.000 0.928 1594 K CB -0.215 32.285 32.500 0.000 0.000 0.713 1594 K HN 0.318 8.568 8.250 -0.000 0.000 0.442 1595 L N 0.813 122.037 121.223 0.000 0.000 2.056 1595 L HA -0.170 4.170 4.340 0.000 0.000 0.207 1595 L C 2.388 179.259 176.870 0.000 0.000 1.078 1595 L CA 1.080 55.921 54.840 0.000 0.000 0.749 1595 L CB -0.644 41.415 42.059 0.000 0.000 0.901 1595 L HN 0.180 8.410 8.230 -0.000 0.000 0.433 1596 L N -0.077 121.147 121.223 0.000 0.000 2.017 1596 L HA -0.212 4.128 4.340 0.000 0.000 0.208 1596 L C 2.718 179.588 176.870 0.000 0.000 1.073 1596 L CA 1.442 56.282 54.840 0.000 0.000 0.745 1596 L CB -0.489 41.571 42.059 0.001 0.000 0.894 1596 L HN 0.201 8.431 8.230 -0.000 0.000 0.432 1597 K N 0.037 120.437 120.400 0.000 0.000 2.032 1597 K HA -0.181 4.140 4.320 0.000 0.000 0.209 1597 K C 2.337 178.938 176.600 0.000 0.000 1.048 1597 K CA 1.907 58.194 56.287 0.000 0.000 0.927 1597 K CB -0.256 32.244 32.500 0.000 0.000 0.712 1597 K HN 0.401 8.651 8.250 -0.000 0.000 0.441 1598 S N 0.845 116.545 115.700 0.000 0.000 2.402 1598 S HA -0.154 4.316 4.470 0.000 0.000 0.229 1598 S C 2.001 176.601 174.600 0.000 0.000 1.021 1598 S CA 1.214 59.414 58.200 0.000 0.000 0.974 1598 S CB -0.092 63.109 63.200 0.000 0.000 0.800 1598 S HN 0.225 8.535 8.310 -0.000 0.000 0.484 1599 E N 1.892 122.092 120.200 0.000 0.000 2.110 1599 E HA -0.032 4.318 4.350 0.000 0.000 0.193 1599 E C 1.723 178.323 176.600 0.000 0.000 0.988 1599 E CA 1.352 57.752 56.400 0.000 0.000 0.804 1599 E CB -0.609 29.091 29.700 0.000 0.000 0.745 1599 E HN 0.694 9.054 8.360 -0.000 0.000 0.458 1600 I N 0.179 120.749 120.570 0.000 0.000 2.142 1600 I HA -0.278 3.892 4.170 0.000 0.000 0.240 1600 I C 2.483 178.601 176.117 0.000 0.000 1.078 1600 I CA 1.326 62.626 61.300 0.000 0.000 1.343 1600 I CB -0.321 37.679 38.000 0.000 0.000 1.046 1600 I HN 0.079 8.289 8.210 -0.000 0.000 0.405 1601 R N 0.259 120.760 120.500 0.000 0.000 2.105 1601 R HA -0.198 4.142 4.340 0.000 0.000 0.239 1601 R C 2.417 178.718 176.300 0.000 0.000 1.135 1601 R CA 1.251 57.351 56.100 0.000 0.000 0.967 1601 R CB -0.458 29.843 30.300 0.000 0.000 0.861 1601 R HN 0.369 8.639 8.270 -0.000 0.000 0.442 1602 R N 1.188 121.688 120.500 0.000 0.000 2.066 1602 R HA -0.087 4.253 4.340 0.000 0.000 0.232 1602 R C 2.232 178.532 176.300 0.000 0.000 1.131 1602 R CA 1.212 57.312 56.100 0.000 0.000 0.955 1602 R CB -0.202 30.098 30.300 0.000 0.000 0.851 1602 R HN 0.181 8.451 8.270 -0.000 0.000 0.432 1603 L N 0.540 121.763 121.223 0.000 0.000 2.083 1603 L HA -0.154 4.186 4.340 0.000 0.000 0.209 1603 L C 2.253 179.123 176.870 0.000 0.000 1.083 1603 L CA 1.497 56.337 54.840 0.000 0.000 0.752 1603 L CB -0.374 41.685 42.059 0.000 0.000 0.899 1603 L HN 0.302 8.532 8.230 -0.000 0.000 0.433 1604 E N -0.260 119.940 120.200 0.000 0.000 2.150 1604 E HA -0.179 4.171 4.350 0.000 0.000 0.193 1604 E C 2.332 178.932 176.600 0.000 0.000 0.985 1604 E CA 0.676 57.076 56.400 0.000 0.000 0.814 1604 E CB 0.045 29.745 29.700 0.000 0.000 0.752 1604 E HN 0.434 8.794 8.360 -0.000 0.000 0.466 1605 R N 0.741 121.241 120.500 0.000 0.000 2.066 1605 R HA -0.042 4.298 4.340 0.000 0.000 0.232 1605 R C 1.009 177.310 176.300 0.000 0.000 1.131 1605 R CA 1.128 57.228 56.100 0.000 0.000 0.955 1605 R CB -0.261 30.040 30.300 0.000 0.000 0.851 1605 R HN 0.082 8.352 8.270 -0.000 0.000 0.432 1606 N N 1.160 119.860 118.700 0.000 0.000 2.441 1606 N HA -0.027 4.713 4.740 0.000 0.000 0.225 1606 N C -0.093 175.417 175.510 0.000 0.000 1.208 1606 N CA 0.150 53.200 53.050 0.000 0.000 0.847 1606 N CB 0.227 38.714 38.487 0.000 0.000 1.121 1606 N HN 0.146 8.526 8.380 -0.000 0.000 0.479 1607 Q N 0.000 119.800 119.800 0.000 0.000 0.000 1607 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 1607 Q CA 0.000 55.803 55.803 0.000 0.000 0.000 1607 Q CB 0.000 28.738 28.738 0.000 0.000 0.000 1607 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000