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 3gl6_1_A DATA FIRST_RESID 1608 DATA SEQUENCE SVCAAQNCQR PCKDKVDWVQ CDGGCDEWFH QVCVGVSPEM AENEDYICIN DATA SEQUENCE CA 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 1608 S HA 0.000 nan 4.470 nan 0.000 0.327 1608 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1608 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1608 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 1609 V N 1.939 121.849 119.914 -0.006 0.000 2.785 1609 V HA 0.471 4.592 4.120 0.003 0.000 0.300 1609 V C 1.257 177.347 176.094 -0.006 0.000 1.062 1609 V CA -0.686 61.611 62.300 -0.006 0.000 1.029 1609 V CB 0.816 32.636 31.823 -0.005 0.000 1.024 1609 V HN 1.200 nan 8.190 nan 0.000 0.477 1610 C N 2.101 121.397 119.300 -0.007 0.000 2.596 1610 C HA 0.813 5.274 4.460 0.003 0.000 0.372 1610 C C 1.853 176.840 174.990 -0.006 0.000 1.881 1610 C CA 0.023 59.037 59.018 -0.007 0.000 1.902 1610 C CB 0.563 28.298 27.740 -0.008 0.000 1.922 1610 C HN 0.979 nan 8.230 nan 0.000 0.495 1611 A N -0.055 122.762 122.820 -0.005 0.000 2.206 1611 A HA 0.508 4.830 4.320 0.003 0.000 0.211 1611 A C 1.317 178.899 177.584 -0.004 0.000 1.158 1611 A CA 0.892 52.927 52.037 -0.004 0.000 0.761 1611 A CB -1.202 17.796 19.000 -0.004 0.000 0.801 1611 A HN 1.580 nan 8.150 nan 0.000 0.473 1612 A N -0.345 122.472 122.820 -0.005 0.000 2.498 1612 A HA 0.263 4.585 4.320 0.003 0.000 0.239 1612 A C 1.093 178.675 177.584 -0.004 0.000 1.068 1612 A CA 0.411 52.446 52.037 -0.005 0.000 0.766 1612 A CB 0.133 19.129 19.000 -0.006 0.000 1.003 1612 A HN 0.572 nan 8.150 nan 0.000 0.497 1613 Q N 1.309 121.107 119.800 -0.003 0.000 2.124 1613 Q HA -0.173 4.168 4.340 0.003 0.000 0.202 1613 Q C 0.447 176.445 176.000 -0.002 0.000 0.977 1613 Q CA 1.920 57.722 55.803 -0.002 0.000 0.850 1613 Q CB -0.028 28.709 28.738 -0.001 0.000 0.901 1613 Q HN 0.803 nan 8.270 nan 0.000 0.429 1614 N N 0.159 118.857 118.700 -0.003 0.000 3.012 1614 N HA 0.111 4.853 4.740 0.003 0.000 0.270 1614 N C -1.774 173.733 175.510 -0.005 0.000 1.469 1614 N CA -0.382 52.666 53.050 -0.003 0.000 0.928 1614 N CB 0.523 39.009 38.487 -0.002 0.000 1.219 1614 N HN 0.280 nan 8.380 nan 0.000 0.492 1615 C N 2.070 121.367 119.300 -0.005 0.000 2.651 1615 C HA 0.124 4.586 4.460 0.003 0.000 0.410 1615 C C 1.440 176.425 174.990 -0.008 0.000 1.372 1615 C CA -0.108 58.906 59.018 -0.007 0.000 1.707 1615 C CB -0.532 27.204 27.740 -0.007 0.000 2.501 1615 C HN 0.645 nan 8.230 nan 0.000 0.598 1616 Q N 2.830 122.624 119.800 -0.011 0.000 2.403 1616 Q HA 0.146 4.488 4.340 0.003 0.000 0.203 1616 Q C 0.451 176.441 176.000 -0.016 0.000 0.932 1616 Q CA 0.026 55.821 55.803 -0.013 0.000 0.945 1616 Q CB -0.055 28.672 28.738 -0.018 0.000 1.045 1616 Q HN 0.802 nan 8.270 nan 0.000 0.511 1617 R N 0.890 121.381 120.500 -0.015 0.000 3.127 1617 R HA -0.143 4.199 4.340 0.003 0.000 0.247 1617 R C -2.026 174.259 176.300 -0.024 0.000 0.896 1617 R CA 0.123 56.213 56.100 -0.016 0.000 0.624 1617 R CB -1.000 29.293 30.300 -0.011 0.000 1.154 1617 R HN 0.335 nan 8.270 nan 0.000 0.474 1618 P HA -0.149 nan 4.420 nan 0.000 0.230 1618 P C 1.168 178.444 177.300 -0.040 0.000 1.158 1618 P CA 1.330 64.404 63.100 -0.043 0.000 0.769 1618 P CB -0.090 31.583 31.700 -0.046 0.000 0.807 1619 C N -0.998 118.285 119.300 -0.029 0.000 2.562 1619 C HA 0.183 4.645 4.460 0.003 0.000 0.266 1619 C C 1.406 176.384 174.990 -0.020 0.000 1.382 1619 C CA -0.916 58.088 59.018 -0.024 0.000 1.742 1619 C CB -1.903 25.827 27.740 -0.018 0.000 1.812 1619 C HN 0.212 nan 8.230 nan 0.000 0.559 1620 K N 2.442 122.830 120.400 -0.020 0.000 2.230 1620 K HA 0.109 4.431 4.320 0.003 0.000 0.253 1620 K C 0.299 176.891 176.600 -0.013 0.000 1.008 1620 K CA 0.613 56.892 56.287 -0.013 0.000 0.910 1620 K CB 0.385 32.880 32.500 -0.010 0.000 0.994 1620 K HN 0.430 nan 8.250 nan 0.000 0.495 1621 D N 0.947 121.344 120.400 -0.005 0.000 2.352 1621 D HA 0.029 4.670 4.640 0.003 0.000 0.236 1621 D C -0.620 175.684 176.300 0.008 0.000 1.148 1621 D CA -0.021 53.978 54.000 -0.001 0.000 0.844 1621 D CB 0.224 41.025 40.800 0.002 0.000 0.933 1621 D HN 0.254 nan 8.370 nan 0.000 0.507 1622 K N 0.084 120.489 120.400 0.008 0.000 2.469 1622 K HA 0.477 4.799 4.320 0.003 0.000 0.254 1622 K C -1.026 175.584 176.600 0.017 0.000 0.939 1622 K CA -1.003 55.300 56.287 0.028 0.000 0.812 1622 K CB 3.096 35.616 32.500 0.034 0.000 1.301 1622 K HN -0.137 nan 8.250 nan 0.000 0.433 1623 V N 2.278 122.226 119.914 0.057 0.000 2.487 1623 V HA 0.252 4.374 4.120 0.003 0.000 0.298 1623 V C -0.595 175.559 176.094 0.101 0.000 1.028 1623 V CA -0.886 61.410 62.300 -0.006 0.000 0.860 1623 V CB 1.908 33.701 31.823 -0.049 0.000 0.991 1623 V HN 0.596 nan 8.190 nan 0.000 0.427 1624 D N 3.413 123.824 120.400 0.018 0.000 2.177 1624 D HA 0.421 5.063 4.640 0.003 0.000 0.247 1624 D C -0.845 175.537 176.300 0.137 0.000 1.063 1624 D CA 0.016 54.102 54.000 0.143 0.000 0.867 1624 D CB 1.913 42.762 40.800 0.082 0.000 1.168 1624 D HN 0.405 nan 8.370 nan 0.000 0.445 1625 W N 0.758 122.152 121.300 0.156 0.000 2.902 1625 W HA 0.618 5.281 4.660 0.006 0.000 0.346 1625 W C -0.514 176.220 176.519 0.358 0.000 1.139 1625 W CA -0.972 56.538 57.345 0.276 0.000 1.139 1625 W CB 1.184 30.800 29.460 0.261 0.000 1.439 1625 W HN 0.008 nan 8.180 nan 0.000 0.558 1626 V N 1.212 121.523 119.914 0.662 0.000 2.851 1626 V HA 0.434 4.555 4.120 0.003 0.000 0.307 1626 V C -1.296 174.896 176.094 0.163 0.000 1.129 1626 V CA -0.764 61.725 62.300 0.314 0.000 0.932 1626 V CB 1.898 33.695 31.823 -0.044 0.000 1.024 1626 V HN 0.605 nan 8.190 nan 0.000 0.426 1627 Q N 4.291 123.900 119.800 -0.318 0.000 2.245 1627 Q HA 0.492 4.834 4.340 0.003 0.000 0.256 1627 Q C -0.532 175.427 176.000 -0.069 0.000 0.942 1627 Q CA -0.484 54.964 55.803 -0.591 0.000 0.896 1627 Q CB 1.657 29.484 28.738 -1.519 0.000 1.272 1627 Q HN 0.964 nan 8.270 nan 0.000 0.442 1628 C N 3.496 122.862 119.300 0.111 0.000 2.644 1628 C HA 0.145 4.607 4.460 0.003 0.000 0.417 1628 C C 0.662 175.640 174.990 -0.020 0.000 1.304 1628 C CA -0.154 58.938 59.018 0.125 0.000 2.035 1628 C CB -0.240 27.603 27.740 0.172 0.000 2.673 1628 C HN 0.923 nan 8.230 nan 0.000 0.602 1629 D N 2.578 122.947 120.400 -0.051 0.000 2.379 1629 D HA 0.102 4.744 4.640 0.003 0.000 0.208 1629 D C 1.919 178.178 176.300 -0.067 0.000 1.065 1629 D CA 0.688 54.654 54.000 -0.057 0.000 0.848 1629 D CB 0.117 40.890 40.800 -0.045 0.000 0.949 1629 D HN 0.892 nan 8.370 nan 0.000 0.509 1630 G N 0.467 109.210 108.800 -0.094 0.000 2.559 1630 G HA2 0.084 4.046 3.960 0.003 0.000 0.216 1630 G HA3 0.084 4.046 3.960 0.003 0.000 0.216 1630 G C 1.259 176.129 174.900 -0.051 0.000 1.126 1630 G CA 1.023 46.071 45.100 -0.088 0.000 0.778 1630 G HN 0.438 nan 8.290 nan 0.000 0.543 1631 G N -1.228 107.551 108.800 -0.033 0.000 3.006 1631 G HA2 -0.275 3.686 3.960 0.003 0.000 0.195 1631 G HA3 -0.275 3.686 3.960 0.003 0.000 0.195 1631 G C 1.607 176.505 174.900 -0.004 0.000 1.034 1631 G CA 0.520 45.609 45.100 -0.019 0.000 0.807 1631 G HN 1.006 nan 8.290 nan 0.000 0.469 1632 C N 0.302 119.610 119.300 0.014 0.000 2.448 1632 C HA 0.409 4.871 4.460 0.003 0.000 0.280 1632 C C 1.558 176.561 174.990 0.021 0.000 1.398 1632 C CA 0.878 59.916 59.018 0.033 0.000 1.774 1632 C CB -0.530 27.256 27.740 0.078 0.000 1.888 1632 C HN 0.739 nan 8.230 nan 0.000 0.519 1633 D N 0.744 121.146 120.400 0.003 0.000 2.983 1633 D HA -0.153 4.489 4.640 0.003 0.000 0.225 1633 D C -0.141 176.108 176.300 -0.085 0.000 1.174 1633 D CA 1.147 55.116 54.000 -0.051 0.000 0.831 1633 D CB -1.059 39.718 40.800 -0.038 0.000 1.104 1633 D HN 0.786 nan 8.370 nan 0.000 0.421 1634 E N -0.899 119.296 120.200 -0.008 0.000 2.318 1634 E HA 0.370 4.722 4.350 0.003 0.000 0.265 1634 E C -0.066 176.471 176.600 -0.105 0.000 1.069 1634 E CA -0.585 55.780 56.400 -0.058 0.000 0.893 1634 E CB 0.626 30.255 29.700 -0.120 0.000 1.076 1634 E HN 0.190 nan 8.360 nan 0.000 0.414 1635 W N 1.307 122.562 121.300 -0.074 0.000 2.417 1635 W HA 0.333 4.991 4.660 -0.003 0.000 0.317 1635 W C -0.665 175.812 176.519 -0.069 0.000 1.121 1635 W CA -0.302 57.093 57.345 0.084 0.000 1.208 1635 W CB 0.610 30.113 29.460 0.070 0.000 1.253 1635 W HN 0.350 nan 8.180 nan 0.000 0.533 1636 F N 0.767 120.995 119.950 0.463 0.000 2.563 1636 F HA 0.317 4.846 4.527 0.003 0.000 0.316 1636 F C 0.147 175.993 175.800 0.078 0.000 1.076 1636 F CA -1.388 56.717 58.000 0.175 0.000 0.921 1636 F CB 1.233 40.275 39.000 0.069 0.000 1.209 1636 F HN 0.193 nan 8.300 nan 0.000 0.462 1637 H N 1.756 120.805 119.070 -0.035 0.000 2.803 1637 H HA 0.086 4.645 4.556 0.005 0.000 0.330 1637 H C 0.763 176.016 175.328 -0.125 0.000 1.057 1637 H CA -0.074 55.750 56.048 -0.374 0.000 1.458 1637 H CB 1.052 30.541 29.762 -0.454 0.000 1.470 1637 H HN 0.686 nan 8.280 nan 0.000 0.560 1638 Q N 2.183 121.985 119.800 0.004 0.000 2.135 1638 Q HA -0.175 4.167 4.340 0.003 0.000 0.204 1638 Q C 2.373 178.344 176.000 -0.048 0.000 0.981 1638 Q CA 1.800 57.580 55.803 -0.038 0.000 0.856 1638 Q CB 0.047 28.773 28.738 -0.020 0.000 0.902 1638 Q HN 0.688 nan 8.270 nan 0.000 0.425 1639 V N -1.720 118.164 119.914 -0.050 0.000 2.515 1639 V HA -0.180 3.942 4.120 0.003 0.000 0.250 1639 V C 1.975 178.058 176.094 -0.018 0.000 1.058 1639 V CA 1.545 63.817 62.300 -0.046 0.000 1.064 1639 V CB -0.743 31.036 31.823 -0.073 0.000 0.675 1639 V HN 0.405 nan 8.190 nan 0.000 0.461 1640 C N 0.808 120.117 119.300 0.015 0.000 2.432 1640 C HA 0.036 4.498 4.460 0.003 0.000 0.280 1640 C C 2.340 177.365 174.990 0.058 0.000 1.353 1640 C CA 1.209 60.262 59.018 0.058 0.000 1.766 1640 C CB -1.065 26.754 27.740 0.132 0.000 1.924 1640 C HN 0.733 nan 8.230 nan 0.000 0.509 1641 V N -1.714 118.210 119.914 0.017 0.000 3.483 1641 V HA 0.526 4.648 4.120 0.003 0.000 0.301 1641 V C 1.227 177.308 176.094 -0.021 0.000 1.389 1641 V CA 0.631 62.923 62.300 -0.014 0.000 1.101 1641 V CB -0.992 30.746 31.823 -0.141 0.000 0.971 1641 V HN 0.519 nan 8.190 nan 0.000 0.434 1642 G N 1.166 109.953 108.800 -0.022 0.000 2.221 1642 G HA2 -0.157 3.805 3.960 0.003 0.000 0.265 1642 G HA3 -0.157 3.805 3.960 0.003 0.000 0.265 1642 G C 0.048 174.935 174.900 -0.022 0.000 1.041 1642 G CA 0.606 45.697 45.100 -0.015 0.000 0.807 1642 G HN 1.838 nan 8.290 nan 0.000 0.502 1643 V N -1.905 117.975 119.914 -0.056 0.000 2.581 1643 V HA 0.946 5.068 4.120 0.003 0.000 0.303 1643 V C 0.504 176.577 176.094 -0.036 0.000 1.041 1643 V CA -0.150 62.119 62.300 -0.052 0.000 0.907 1643 V CB 1.762 33.514 31.823 -0.119 0.000 0.994 1643 V HN 1.304 nan 8.190 nan 0.000 0.442 1644 S N 2.834 118.525 115.700 -0.015 0.000 2.652 1644 S HA 0.557 5.029 4.470 0.003 0.000 0.270 1644 S C -1.850 172.750 174.600 0.001 0.000 1.243 1644 S CA -1.191 57.005 58.200 -0.006 0.000 0.999 1644 S CB 1.163 64.364 63.200 0.001 0.000 0.973 1644 S HN 0.637 nan 8.310 nan 0.000 0.544 1645 P HA -0.125 nan 4.420 nan 0.000 0.218 1645 P C 1.440 178.755 177.300 0.026 0.000 1.148 1645 P CA 1.234 64.348 63.100 0.024 0.000 0.822 1645 P CB 0.068 31.784 31.700 0.026 0.000 0.784 1646 E N -0.440 119.771 120.200 0.019 0.000 2.031 1646 E HA -0.199 4.153 4.350 0.003 0.000 0.193 1646 E C 1.853 178.467 176.600 0.023 0.000 0.994 1646 E CA 1.444 57.857 56.400 0.021 0.000 0.800 1646 E CB -0.497 29.212 29.700 0.016 0.000 0.752 1646 E HN 0.109 nan 8.360 nan 0.000 0.447 1647 M N 0.600 120.212 119.600 0.020 0.000 2.065 1647 M HA -0.183 4.298 4.480 0.003 0.000 0.259 1647 M C 2.545 178.864 176.300 0.033 0.000 1.069 1647 M CA 1.781 57.096 55.300 0.026 0.000 1.110 1647 M CB -0.360 32.253 32.600 0.022 0.000 1.328 1647 M HN 0.242 nan 8.290 nan 0.000 0.405 1648 A N -0.260 122.573 122.820 0.021 0.000 1.986 1648 A HA -0.204 4.118 4.320 0.003 0.000 0.220 1648 A C 1.934 179.548 177.584 0.050 0.000 1.171 1648 A CA 2.157 54.209 52.037 0.025 0.000 0.640 1648 A CB -0.553 18.459 19.000 0.020 0.000 0.811 1648 A HN 0.476 nan 8.150 nan 0.000 0.451 1649 E N -0.628 119.601 120.200 0.047 0.000 2.166 1649 E HA 0.044 4.396 4.350 0.003 0.000 0.192 1649 E C 1.598 178.223 176.600 0.041 0.000 0.967 1649 E CA 0.771 57.201 56.400 0.049 0.000 0.840 1649 E CB -0.046 29.682 29.700 0.046 0.000 0.795 1649 E HN 0.769 nan 8.360 nan 0.000 0.470 1650 N N 0.403 119.124 118.700 0.035 0.000 2.467 1650 N HA -0.022 4.720 4.740 0.003 0.000 0.184 1650 N C 0.067 175.594 175.510 0.029 0.000 1.106 1650 N CA 0.251 53.318 53.050 0.029 0.000 0.892 1650 N CB 0.376 38.877 38.487 0.024 0.000 0.969 1650 N HN 0.251 nan 8.380 nan 0.000 0.454 1651 E N 0.440 120.662 120.200 0.036 0.000 2.460 1651 E HA 0.129 4.481 4.350 0.003 0.000 0.277 1651 E C -1.618 175.010 176.600 0.048 0.000 1.010 1651 E CA -0.999 55.422 56.400 0.034 0.000 0.838 1651 E CB 0.928 30.647 29.700 0.031 0.000 1.448 1651 E HN -0.096 nan 8.360 nan 0.000 0.462 1652 D N 0.019 120.440 120.400 0.036 0.000 2.377 1652 D HA 0.145 4.787 4.640 0.003 0.000 0.245 1652 D C -0.961 175.390 176.300 0.086 0.000 1.196 1652 D CA -0.082 53.942 54.000 0.040 0.000 0.962 1652 D CB 0.678 41.477 40.800 -0.001 0.000 1.127 1652 D HN 0.425 nan 8.370 nan 0.000 0.471 1653 Y N -0.230 120.035 120.300 -0.058 0.000 2.373 1653 Y HA 0.434 4.985 4.550 0.001 0.000 0.336 1653 Y C -1.427 174.411 175.900 -0.103 0.000 0.979 1653 Y CA -1.388 56.662 58.100 -0.083 0.000 1.080 1653 Y CB 1.109 39.515 38.460 -0.090 0.000 1.190 1653 Y HN 0.252 nan 8.280 nan 0.000 0.446 1654 I N 6.943 126.939 120.570 -0.957 0.000 2.411 1654 I HA 0.216 4.388 4.170 0.003 0.000 0.284 1654 I C 0.402 175.908 176.117 -1.019 0.000 1.012 1654 I CA -0.833 60.026 61.300 -0.735 0.000 1.119 1654 I CB 0.394 38.171 38.000 -0.371 0.000 1.261 1654 I HN 0.833 nan 8.210 nan 0.000 0.448 1655 C N 5.869 124.658 119.300 -0.852 0.000 2.705 1655 C HA 0.249 4.711 4.460 0.003 0.000 0.365 1655 C C 2.420 177.228 174.990 -0.302 0.000 1.353 1655 C CA -0.671 57.977 59.018 -0.618 0.000 2.339 1655 C CB 0.501 27.983 27.740 -0.431 0.000 2.576 1655 C HN 0.794 nan 8.230 nan 0.000 0.716 1656 I N 0.839 121.306 120.570 -0.173 0.000 2.361 1656 I HA -0.128 4.044 4.170 0.003 0.000 0.251 1656 I C 1.717 177.806 176.117 -0.047 0.000 1.133 1656 I CA 1.768 63.017 61.300 -0.085 0.000 1.413 1656 I CB -1.492 36.490 38.000 -0.029 0.000 1.073 1656 I HN 0.740 nan 8.210 nan 0.000 0.424 1657 N N 1.097 119.789 118.700 -0.012 0.000 2.354 1657 N HA -0.049 4.693 4.740 0.003 0.000 0.179 1657 N C 1.743 177.245 175.510 -0.014 0.000 1.021 1657 N CA 1.463 54.520 53.050 0.011 0.000 0.887 1657 N CB -0.249 38.274 38.487 0.061 0.000 0.974 1657 N HN 0.454 nan 8.380 nan 0.000 0.437 1658 C N 0.737 120.010 119.300 -0.046 0.000 2.673 1658 C HA 0.438 4.900 4.460 0.003 0.000 0.264 1658 C C 1.662 176.602 174.990 -0.083 0.000 1.304 1658 C CA -1.012 57.970 59.018 -0.060 0.000 1.727 1658 C CB -1.035 26.660 27.740 -0.076 0.000 1.932 1658 C HN 0.343 nan 8.230 nan 0.000 0.563 1659 A N 0.000 122.759 122.820 -0.101 0.000 2.254 1659 A HA 0.000 4.322 4.320 0.003 0.000 0.244 1659 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 1659 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 1659 A HN 0.000 nan 8.150 nan 0.000 0.486