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_F DATA FIRST_RESID 1578 DATA SEQUENCE LLRETEATNA ILMEQIKLLK SEIRRLERNQ 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 1578 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1578 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1578 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1578 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 1579 L N 1.398 122.621 121.223 -0.000 0.000 2.046 1579 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 1579 L C 2.511 179.381 176.870 -0.000 0.000 1.077 1579 L CA 2.020 56.860 54.840 -0.000 0.000 0.747 1579 L CB -0.322 41.737 42.059 -0.000 0.000 0.896 1579 L HN 0.132 8.362 8.230 -0.000 0.000 0.432 1580 R N -0.517 119.983 120.500 -0.000 0.000 2.189 1580 R HA -0.117 4.223 4.340 -0.000 0.000 0.223 1580 R C 2.024 178.324 176.300 -0.000 0.000 1.092 1580 R CA 1.391 57.491 56.100 -0.000 0.000 0.989 1580 R CB -0.306 29.994 30.300 -0.000 0.000 0.876 1580 R HN 0.559 8.829 8.270 -0.000 0.000 0.457 1581 E N -0.225 119.975 120.200 -0.000 0.000 2.112 1581 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 1581 E C 1.553 178.153 176.600 -0.000 0.000 0.979 1581 E CA 1.268 57.667 56.400 -0.000 0.000 0.814 1581 E CB 0.141 29.841 29.700 -0.000 0.000 0.762 1581 E HN 0.234 8.594 8.360 -0.000 0.000 0.460 1582 T N 0.974 115.528 114.554 -0.000 0.000 2.995 1582 T HA -0.074 4.276 4.350 -0.000 0.000 0.269 1582 T C 1.447 176.147 174.700 -0.000 0.000 1.091 1582 T CA 0.871 62.971 62.100 -0.000 0.000 1.128 1582 T CB -0.037 68.831 68.868 -0.000 0.000 0.891 1582 T HN 0.176 8.416 8.240 -0.000 0.000 0.492 1583 E N 0.666 120.866 120.200 -0.000 0.000 2.250 1583 E HA 0.199 4.549 4.350 -0.000 0.000 0.192 1583 E C 2.438 179.038 176.600 -0.000 0.000 0.986 1583 E CA 0.435 56.835 56.400 -0.000 0.000 0.849 1583 E CB -0.017 29.683 29.700 -0.000 0.000 0.797 1583 E HN 0.445 8.805 8.360 -0.000 0.000 0.482 1584 A N 0.892 123.712 122.820 -0.000 0.000 1.872 1584 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 1584 A C 2.309 179.893 177.584 -0.000 0.000 1.187 1584 A CA 1.542 53.580 52.037 -0.000 0.000 0.614 1584 A CB -0.701 18.299 19.000 -0.000 0.000 0.826 1584 A HN 0.137 8.287 8.150 -0.000 0.000 0.442 1585 T N 0.123 114.677 114.554 -0.000 0.000 2.915 1585 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 1585 T C 1.804 176.504 174.700 -0.000 0.000 1.071 1585 T CA 1.435 63.535 62.100 -0.000 0.000 1.132 1585 T CB -0.389 68.479 68.868 -0.000 0.000 0.878 1585 T HN 0.568 8.808 8.240 -0.000 0.000 0.479 1586 N N 1.227 119.927 118.700 -0.000 0.000 2.142 1586 N HA -0.004 4.736 4.740 -0.000 0.000 0.186 1586 N C 1.947 177.457 175.510 -0.000 0.000 1.023 1586 N CA 1.229 54.279 53.050 -0.000 0.000 0.852 1586 N CB -0.350 38.137 38.487 -0.000 0.000 0.998 1586 N HN 0.380 8.760 8.380 -0.000 0.000 0.424 1587 A N 1.122 123.942 122.820 -0.000 0.000 1.845 1587 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 1587 A C 2.189 179.773 177.584 -0.000 0.000 1.195 1587 A CA 1.693 53.730 52.037 -0.000 0.000 0.616 1587 A CB -1.135 17.865 19.000 -0.000 0.000 0.832 1587 A HN 0.518 8.668 8.150 -0.000 0.000 0.443 1588 I N -2.220 118.350 120.570 -0.000 0.000 2.454 1588 I HA -0.197 3.973 4.170 -0.000 0.000 0.254 1588 I C 2.129 178.246 176.117 -0.000 0.000 1.156 1588 I CA 1.185 62.485 61.300 -0.000 0.000 1.433 1588 I CB -0.513 37.487 38.000 -0.000 0.000 1.082 1588 I HN 0.232 8.442 8.210 -0.000 0.000 0.432 1589 L N 0.400 121.623 121.223 -0.000 0.000 1.994 1589 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 1589 L C 2.860 179.730 176.870 -0.000 0.000 1.071 1589 L CA 1.818 56.658 54.840 -0.000 0.000 0.745 1589 L CB -0.452 41.607 42.059 -0.000 0.000 0.892 1589 L HN 0.277 8.507 8.230 -0.000 0.000 0.431 1590 M N -0.790 118.810 119.600 -0.000 0.000 2.279 1590 M HA -0.209 4.271 4.480 -0.000 0.000 0.264 1590 M C 2.046 178.346 176.300 -0.000 0.000 1.062 1590 M CA 1.552 56.852 55.300 -0.000 0.000 1.099 1590 M CB -0.263 32.337 32.600 -0.000 0.000 1.394 1590 M HN 0.229 8.519 8.290 -0.000 0.000 0.426 1591 E N -0.118 120.082 120.200 -0.000 0.000 2.047 1591 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 1591 E C 2.010 178.610 176.600 -0.000 0.000 0.987 1591 E CA 1.075 57.475 56.400 -0.000 0.000 0.799 1591 E CB -0.141 29.559 29.700 -0.000 0.000 0.752 1591 E HN 0.532 8.892 8.360 -0.000 0.000 0.449 1592 Q N 0.729 120.529 119.800 -0.000 0.000 2.124 1592 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 1592 Q C 2.154 178.154 176.000 -0.000 0.000 0.977 1592 Q CA 1.048 56.851 55.803 -0.000 0.000 0.850 1592 Q CB 0.010 28.748 28.738 -0.000 0.000 0.901 1592 Q HN 0.309 8.579 8.270 -0.000 0.000 0.429 1593 I N 0.599 121.169 120.570 -0.000 0.000 2.179 1593 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 1593 I C 2.245 178.362 176.117 -0.000 0.000 1.088 1593 I CA 1.335 62.635 61.300 -0.000 0.000 1.357 1593 I CB -0.217 37.783 38.000 -0.000 0.000 1.051 1593 I HN 0.172 8.382 8.210 -0.000 0.000 0.409 1594 K N 0.735 121.135 120.400 -0.000 0.000 2.063 1594 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 1594 K C 2.065 178.665 176.600 -0.000 0.000 1.048 1594 K CA 1.278 57.565 56.287 -0.000 0.000 0.928 1594 K CB -0.212 32.288 32.500 -0.000 0.000 0.713 1594 K HN 0.319 8.569 8.250 -0.000 0.000 0.442 1595 L N 0.797 122.020 121.223 -0.000 0.000 2.093 1595 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 1595 L C 2.387 179.257 176.870 -0.000 0.000 1.085 1595 L CA 1.066 55.906 54.840 -0.000 0.000 0.755 1595 L CB -0.632 41.427 42.059 -0.000 0.000 0.904 1595 L HN 0.181 8.411 8.230 -0.000 0.000 0.435 1596 L N -0.061 121.162 121.223 -0.000 0.000 2.017 1596 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 1596 L C 2.721 179.591 176.870 -0.000 0.000 1.073 1596 L CA 1.445 56.285 54.840 -0.000 0.000 0.745 1596 L CB -0.495 41.564 42.059 -0.000 0.000 0.894 1596 L HN 0.198 8.428 8.230 -0.000 0.000 0.432 1597 K N 0.059 120.459 120.400 -0.000 0.000 2.044 1597 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 1597 K C 2.324 178.924 176.600 -0.000 0.000 1.049 1597 K CA 1.945 58.232 56.287 -0.000 0.000 0.927 1597 K CB -0.283 32.217 32.500 -0.000 0.000 0.713 1597 K HN 0.409 8.659 8.250 -0.000 0.000 0.443 1598 S N 0.843 116.543 115.700 -0.000 0.000 2.402 1598 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 1598 S C 2.005 176.605 174.600 -0.000 0.000 1.021 1598 S CA 1.217 59.417 58.200 -0.000 0.000 0.974 1598 S CB -0.087 63.113 63.200 -0.000 0.000 0.800 1598 S HN 0.231 8.541 8.310 -0.000 0.000 0.484 1599 E N 1.886 122.086 120.200 -0.000 0.000 2.110 1599 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 1599 E C 1.721 178.321 176.600 -0.000 0.000 0.988 1599 E CA 1.324 57.724 56.400 -0.000 0.000 0.804 1599 E CB -0.604 29.096 29.700 -0.000 0.000 0.745 1599 E HN 0.693 9.053 8.360 -0.000 0.000 0.458 1600 I N 0.192 120.762 120.570 -0.000 0.000 2.142 1600 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 1600 I C 2.469 178.586 176.117 -0.000 0.000 1.078 1600 I CA 1.322 62.622 61.300 -0.000 0.000 1.343 1600 I CB -0.318 37.682 38.000 -0.000 0.000 1.046 1600 I HN 0.081 8.291 8.210 -0.000 0.000 0.405 1601 R N 0.265 120.765 120.500 -0.000 0.000 2.105 1601 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 1601 R C 2.411 178.711 176.300 -0.000 0.000 1.135 1601 R CA 1.225 57.325 56.100 -0.000 0.000 0.967 1601 R CB -0.458 29.842 30.300 -0.000 0.000 0.861 1601 R HN 0.368 8.638 8.270 -0.000 0.000 0.442 1602 R N 1.209 121.709 120.500 -0.000 0.000 2.066 1602 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 1602 R C 2.224 178.524 176.300 -0.000 0.000 1.131 1602 R CA 1.215 57.315 56.100 -0.000 0.000 0.955 1602 R CB -0.204 30.096 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 0.539 121.762 121.223 -0.000 0.000 2.083 1603 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 1603 L C 2.246 179.116 176.870 -0.000 0.000 1.083 1603 L CA 1.486 56.326 54.840 -0.000 0.000 0.752 1603 L CB -0.366 41.693 42.059 -0.000 0.000 0.899 1603 L HN 0.304 8.534 8.230 -0.000 0.000 0.433 1604 E N -0.272 119.928 120.200 -0.000 0.000 2.204 1604 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 1604 E C 2.331 178.931 176.600 -0.000 0.000 0.989 1604 E CA 0.648 57.048 56.400 -0.000 0.000 0.824 1604 E CB 0.053 29.753 29.700 -0.000 0.000 0.756 1604 E HN 0.435 8.795 8.360 -0.000 0.000 0.477 1605 R N 0.756 121.256 120.500 -0.000 0.000 2.066 1605 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 1605 R C 1.005 177.305 176.300 -0.000 0.000 1.131 1605 R CA 1.123 57.223 56.100 -0.000 0.000 0.955 1605 R CB -0.266 30.034 30.300 -0.000 0.000 0.851 1605 R HN 0.081 8.351 8.270 -0.000 0.000 0.432 1606 N N 1.180 119.880 118.700 -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 0.154 53.204 53.050 -0.000 0.000 0.847 1606 N CB 0.221 38.708 38.487 -0.000 0.000 1.121 1606 N HN 0.148 8.528 8.380 -0.000 0.000 0.479 1607 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 1607 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1607 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1607 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 1607 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481