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 3g43_1_F DATA FIRST_RESID 1607 DATA SEQUENCE GSTLFALVRT ALRIKTEGNL EQANEELRAI IKKIWKRTSM KLLDQ 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 1607 G HA2 0.000 nan 3.960 nan 0.000 0.244 1607 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1607 G C 0.000 174.932 174.900 0.053 0.000 0.946 1607 G CA 0.000 45.118 45.100 0.031 0.000 0.502 1608 S N -0.345 115.400 115.700 0.075 0.000 3.127 1608 S HA -0.274 4.196 4.470 -0.000 0.000 0.281 1608 S C 1.740 176.433 174.600 0.155 0.000 1.293 1608 S CA 1.817 60.108 58.200 0.152 0.000 1.156 1608 S CB -1.801 61.495 63.200 0.159 0.000 1.389 1608 S HN 0.642 nan 8.310 nan 0.000 0.672 1609 T N 1.371 115.980 114.554 0.091 0.000 2.812 1609 T HA -0.007 4.343 4.350 -0.000 0.000 0.264 1609 T C 1.751 176.487 174.700 0.059 0.000 1.042 1609 T CA 1.420 63.556 62.100 0.060 0.000 1.140 1609 T CB -0.228 68.662 68.868 0.037 0.000 0.870 1609 T HN 0.373 nan 8.240 nan 0.000 0.445 1610 L N 0.945 122.214 121.223 0.077 0.000 2.017 1610 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 1610 L C 2.023 178.953 176.870 0.100 0.000 1.073 1610 L CA 1.655 56.538 54.840 0.072 0.000 0.745 1610 L CB -1.036 41.068 42.059 0.076 0.000 0.894 1610 L HN 0.221 nan 8.230 nan 0.000 0.432 1611 F N 0.753 120.703 119.950 0.001 0.000 2.126 1611 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 1611 F C 2.306 178.107 175.800 0.001 0.000 1.096 1611 F CA 1.583 59.583 58.000 0.001 0.000 1.255 1611 F CB -0.887 38.113 39.000 0.001 0.000 0.997 1611 F HN 0.177 nan 8.300 nan 0.000 0.479 1612 A N 0.191 122.918 122.820 -0.156 0.000 1.940 1612 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 1612 A C 2.148 179.596 177.584 -0.226 0.000 1.176 1612 A CA 1.756 53.643 52.037 -0.251 0.000 0.631 1612 A CB -1.249 17.709 19.000 -0.070 0.000 0.814 1612 A HN 0.490 nan 8.150 nan 0.000 0.446 1613 L N -0.228 120.917 121.223 -0.130 0.000 2.017 1613 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 1613 L C 2.449 179.247 176.870 -0.120 0.000 1.073 1613 L CA 1.813 56.596 54.840 -0.094 0.000 0.745 1613 L CB -0.468 41.566 42.059 -0.042 0.000 0.894 1613 L HN 0.165 nan 8.230 nan 0.000 0.432 1614 V N -0.186 119.644 119.914 -0.139 0.000 2.343 1614 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 1614 V C 2.747 178.727 176.094 -0.191 0.000 1.051 1614 V CA 2.082 64.309 62.300 -0.121 0.000 1.036 1614 V CB -0.753 31.040 31.823 -0.051 0.000 0.654 1614 V HN 0.506 nan 8.190 nan 0.000 0.451 1615 R N 0.449 120.720 120.500 -0.380 0.000 2.081 1615 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 1615 R C 2.514 178.698 176.300 -0.194 0.000 1.131 1615 R CA 2.197 58.082 56.100 -0.359 0.000 0.960 1615 R CB -0.489 29.460 30.300 -0.585 0.000 0.856 1615 R HN 0.739 nan 8.270 nan 0.000 0.436 1616 T N -1.870 112.583 114.554 -0.169 0.000 2.777 1616 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 1616 T C 2.016 176.671 174.700 -0.074 0.000 1.040 1616 T CA 1.000 63.038 62.100 -0.103 0.000 1.141 1616 T CB -0.385 68.432 68.868 -0.085 0.000 0.868 1616 T HN 0.307 nan 8.240 nan 0.000 0.444 1617 A N 1.682 124.458 122.820 -0.073 0.000 1.908 1617 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 1617 A C 2.485 180.044 177.584 -0.041 0.000 1.181 1617 A CA 1.417 53.425 52.037 -0.048 0.000 0.627 1617 A CB -0.941 18.034 19.000 -0.041 0.000 0.818 1617 A HN 0.550 nan 8.150 nan 0.000 0.445 1618 L N -1.278 119.914 121.223 -0.051 0.000 2.156 1618 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 1618 L C 2.792 179.643 176.870 -0.032 0.000 1.095 1618 L CA 1.301 56.120 54.840 -0.035 0.000 0.770 1618 L CB -0.449 41.590 42.059 -0.034 0.000 0.914 1618 L HN 0.485 nan 8.230 nan 0.000 0.439 1619 R N 0.980 121.453 120.500 -0.044 0.000 2.073 1619 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 1619 R C 2.284 178.569 176.300 -0.025 0.000 1.134 1619 R CA 1.573 57.652 56.100 -0.035 0.000 0.952 1619 R CB -0.263 30.011 30.300 -0.043 0.000 0.850 1619 R HN 0.276 nan 8.270 nan 0.000 0.433 1620 I N 1.028 121.582 120.570 -0.027 0.000 2.208 1620 I HA -0.311 3.858 4.170 -0.000 0.000 0.245 1620 I C 2.668 178.776 176.117 -0.015 0.000 1.097 1620 I CA 1.534 62.822 61.300 -0.020 0.000 1.363 1620 I CB -0.290 37.697 38.000 -0.022 0.000 1.051 1620 I HN 0.262 nan 8.210 nan 0.000 0.413 1621 K N 0.479 120.870 120.400 -0.015 0.000 2.057 1621 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 1621 K C 2.064 178.659 176.600 -0.007 0.000 1.049 1621 K CA 1.900 58.181 56.287 -0.010 0.000 0.931 1621 K CB -0.061 32.433 32.500 -0.009 0.000 0.714 1621 K HN 0.212 nan 8.250 nan 0.000 0.440 1622 T N 1.061 115.610 114.554 -0.008 0.000 2.746 1622 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 1622 T C 1.402 176.100 174.700 -0.004 0.000 1.039 1622 T CA 1.557 63.654 62.100 -0.005 0.000 1.142 1622 T CB -0.161 68.704 68.868 -0.005 0.000 0.866 1622 T HN 0.386 nan 8.240 nan 0.000 0.444 1623 E N 0.397 120.593 120.200 -0.007 0.000 2.110 1623 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 1623 E C 2.519 179.117 176.600 -0.004 0.000 0.988 1623 E CA 0.847 57.244 56.400 -0.005 0.000 0.804 1623 E CB -0.315 29.380 29.700 -0.008 0.000 0.745 1623 E HN 0.541 nan 8.360 nan 0.000 0.458 1624 G N 1.020 109.818 108.800 -0.004 0.000 2.402 1624 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 1624 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 1624 G C 1.254 176.153 174.900 -0.001 0.000 1.162 1624 G CA 0.797 45.895 45.100 -0.003 0.000 0.777 1624 G HN 0.209 nan 8.290 nan 0.000 0.539 1625 N N -0.165 118.534 118.700 -0.001 0.000 2.104 1625 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 1625 N C 2.042 177.553 175.510 0.002 0.000 1.024 1625 N CA 0.881 53.932 53.050 0.001 0.000 0.853 1625 N CB -0.127 38.361 38.487 0.001 0.000 1.008 1625 N HN 0.225 nan 8.380 nan 0.000 0.424 1626 L N 1.822 123.046 121.223 0.002 0.000 2.027 1626 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 1626 L C 2.193 179.065 176.870 0.004 0.000 1.074 1626 L CA 1.738 56.580 54.840 0.003 0.000 0.745 1626 L CB -0.730 41.330 42.059 0.002 0.000 0.898 1626 L HN 0.153 nan 8.230 nan 0.000 0.433 1627 E N -1.169 119.032 120.200 0.003 0.000 2.077 1627 E HA -0.317 4.033 4.350 -0.000 0.000 0.193 1627 E C 2.168 178.770 176.600 0.004 0.000 0.989 1627 E CA 1.271 57.673 56.400 0.003 0.000 0.800 1627 E CB -0.088 29.613 29.700 0.001 0.000 0.746 1627 E HN 0.575 nan 8.360 nan 0.000 0.452 1628 Q N 0.395 120.197 119.800 0.004 0.000 2.119 1628 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 1628 Q C 1.783 177.787 176.000 0.007 0.000 0.972 1628 Q CA 1.828 57.633 55.803 0.005 0.000 0.847 1628 Q CB -0.362 28.378 28.738 0.004 0.000 0.903 1628 Q HN 0.334 nan 8.270 nan 0.000 0.433 1629 A N -0.033 122.791 122.820 0.007 0.000 1.930 1629 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 1629 A C 1.839 179.429 177.584 0.010 0.000 1.175 1629 A CA 1.503 53.545 52.037 0.008 0.000 0.627 1629 A CB -0.658 18.346 19.000 0.007 0.000 0.815 1629 A HN 0.598 nan 8.150 nan 0.000 0.443 1630 N N -0.509 118.197 118.700 0.010 0.000 2.188 1630 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 1630 N C 1.672 177.191 175.510 0.015 0.000 1.018 1630 N CA 1.231 54.289 53.050 0.013 0.000 0.858 1630 N CB -0.112 38.382 38.487 0.011 0.000 0.989 1630 N HN 0.609 nan 8.380 nan 0.000 0.426 1631 E N 0.903 121.110 120.200 0.012 0.000 2.072 1631 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 1631 E C 1.523 178.132 176.600 0.016 0.000 0.985 1631 E CA 0.806 57.214 56.400 0.013 0.000 0.801 1631 E CB -0.007 29.699 29.700 0.009 0.000 0.750 1631 E HN 0.438 nan 8.360 nan 0.000 0.452 1632 E N 0.656 120.865 120.200 0.014 0.000 2.072 1632 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 1632 E C 2.147 178.760 176.600 0.020 0.000 0.985 1632 E CA 0.530 56.939 56.400 0.016 0.000 0.801 1632 E CB -0.045 29.662 29.700 0.012 0.000 0.750 1632 E HN 0.076 nan 8.360 nan 0.000 0.452 1633 L N 1.477 122.713 121.223 0.021 0.000 2.046 1633 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 1633 L C 2.122 179.015 176.870 0.038 0.000 1.077 1633 L CA 1.705 56.561 54.840 0.026 0.000 0.747 1633 L CB -0.200 41.873 42.059 0.024 0.000 0.896 1633 L HN -0.073 nan 8.230 nan 0.000 0.432 1634 R N -0.732 119.790 120.500 0.037 0.000 2.096 1634 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 1634 R C 2.246 178.578 176.300 0.053 0.000 1.127 1634 R CA 1.222 57.350 56.100 0.047 0.000 0.968 1634 R CB -0.624 29.696 30.300 0.033 0.000 0.861 1634 R HN 0.512 nan 8.270 nan 0.000 0.440 1635 A N 1.143 123.986 122.820 0.039 0.000 1.898 1635 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 1635 A C 2.138 179.751 177.584 0.048 0.000 1.181 1635 A CA 1.100 53.160 52.037 0.039 0.000 0.620 1635 A CB -0.399 18.617 19.000 0.027 0.000 0.819 1635 A HN 0.162 nan 8.150 nan 0.000 0.442 1636 I N -0.247 120.348 120.570 0.042 0.000 2.179 1636 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 1636 I C 2.278 178.429 176.117 0.055 0.000 1.088 1636 I CA 1.289 62.612 61.300 0.038 0.000 1.357 1636 I CB -0.338 37.677 38.000 0.024 0.000 1.051 1636 I HN 0.289 nan 8.210 nan 0.000 0.409 1637 I N 0.767 121.383 120.570 0.077 0.000 2.226 1637 I HA -0.311 3.858 4.170 -0.000 0.000 0.245 1637 I C 2.655 178.916 176.117 0.239 0.000 1.100 1637 I CA 1.426 62.801 61.300 0.126 0.000 1.374 1637 I CB -0.408 37.684 38.000 0.154 0.000 1.057 1637 I HN 0.239 nan 8.210 nan 0.000 0.413 1638 K N 1.659 122.178 120.400 0.198 0.000 2.057 1638 K HA -0.244 4.075 4.320 -0.000 0.000 0.206 1638 K C 2.217 178.922 176.600 0.174 0.000 1.050 1638 K CA 1.548 57.955 56.287 0.200 0.000 0.935 1638 K CB -0.033 32.524 32.500 0.095 0.000 0.715 1638 K HN 0.091 nan 8.250 nan 0.000 0.439 1639 K N 0.688 121.154 120.400 0.110 0.000 2.097 1639 K HA -0.100 4.219 4.320 -0.000 0.000 0.206 1639 K C 1.958 178.605 176.600 0.078 0.000 1.049 1639 K CA 1.430 57.764 56.287 0.078 0.000 0.933 1639 K CB -0.042 32.486 32.500 0.047 0.000 0.717 1639 K HN 0.188 nan 8.250 nan 0.000 0.442 1640 I N -0.810 119.800 120.570 0.068 0.000 2.353 1640 I HA -0.220 3.949 4.170 -0.000 0.000 0.248 1640 I C 1.788 177.917 176.117 0.021 0.000 1.119 1640 I CA 0.968 62.271 61.300 0.004 0.000 1.417 1640 I CB -0.243 37.715 38.000 -0.070 0.000 1.078 1640 I HN 0.315 nan 8.210 nan 0.000 0.421 1641 W N 1.758 123.058 121.300 -0.000 0.000 2.355 1641 W HA -0.177 4.483 4.660 -0.000 0.000 0.309 1641 W C 2.641 179.160 176.519 -0.000 0.000 1.206 1641 W CA 1.194 58.539 57.345 -0.000 0.000 1.284 1641 W CB -0.092 29.368 29.460 -0.000 0.000 1.145 1641 W HN -0.073 nan 8.180 nan 0.000 0.502 1642 K N -0.056 120.498 120.400 0.257 0.000 2.057 1642 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 1642 K C 1.965 178.622 176.600 0.096 0.000 1.049 1642 K CA 1.339 57.714 56.287 0.146 0.000 0.931 1642 K CB -0.376 32.183 32.500 0.099 0.000 0.714 1642 K HN 0.161 nan 8.250 nan 0.000 0.440 1643 R N 0.190 120.733 120.500 0.072 0.000 2.115 1643 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 1643 R C 2.298 178.616 176.300 0.030 0.000 1.100 1643 R CA 1.314 57.437 56.100 0.039 0.000 0.980 1643 R CB -0.260 30.053 30.300 0.022 0.000 0.875 1643 R HN 0.177 nan 8.270 nan 0.000 0.445 1644 T N 0.585 115.156 114.554 0.028 0.000 2.737 1644 T HA -0.158 4.191 4.350 -0.000 0.000 0.265 1644 T C 2.062 176.786 174.700 0.040 0.000 1.038 1644 T CA 1.810 63.913 62.100 0.004 0.000 1.144 1644 T CB -0.213 68.623 68.868 -0.053 0.000 0.866 1644 T HN 0.406 nan 8.240 nan 0.000 0.434 1645 S N 1.481 117.234 115.700 0.088 0.000 2.383 1645 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 1645 S C 2.158 176.791 174.600 0.056 0.000 1.026 1645 S CA 1.073 59.327 58.200 0.090 0.000 0.981 1645 S CB -0.618 62.654 63.200 0.120 0.000 0.818 1645 S HN 0.423 nan 8.310 nan 0.000 0.472 1646 M N 1.542 121.171 119.600 0.049 0.000 2.065 1646 M HA -0.138 4.342 4.480 -0.000 0.000 0.259 1646 M C 2.078 178.392 176.300 0.024 0.000 1.069 1646 M CA 1.826 57.146 55.300 0.033 0.000 1.110 1646 M CB -0.266 32.352 32.600 0.030 0.000 1.328 1646 M HN 0.276 nan 8.290 nan 0.000 0.405 1647 K N -0.100 120.312 120.400 0.019 0.000 2.211 1647 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 1647 K C 1.815 178.422 176.600 0.012 0.000 1.050 1647 K CA 1.053 57.347 56.287 0.011 0.000 0.945 1647 K CB -0.337 32.165 32.500 0.003 0.000 0.732 1647 K HN 0.275 nan 8.250 nan 0.000 0.451 1648 L N 1.314 122.548 121.223 0.018 0.000 1.988 1648 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 1648 L C 1.797 178.678 176.870 0.019 0.000 1.071 1648 L CA 1.605 56.457 54.840 0.019 0.000 0.744 1648 L CB -0.444 41.633 42.059 0.031 0.000 0.893 1648 L HN 0.098 nan 8.230 nan 0.000 0.433 1649 L N -0.260 120.977 121.223 0.023 0.000 2.265 1649 L HA -0.184 4.156 4.340 -0.000 0.000 0.215 1649 L C 2.035 178.914 176.870 0.015 0.000 1.117 1649 L CA 1.166 56.018 54.840 0.020 0.000 0.782 1649 L CB -0.776 41.297 42.059 0.022 0.000 0.914 1649 L HN 0.430 nan 8.230 nan 0.000 0.441 1650 D N -0.431 119.977 120.400 0.013 0.000 2.378 1650 D HA -0.083 4.557 4.640 -0.000 0.000 0.222 1650 D C 1.017 177.322 176.300 0.008 0.000 0.980 1650 D CA 0.428 54.434 54.000 0.010 0.000 0.907 1650 D CB 0.347 41.153 40.800 0.009 0.000 0.899 1650 D HN 0.296 nan 8.370 nan 0.000 0.527 1651 Q N 0.000 119.805 119.800 0.008 0.000 2.315 1651 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1651 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 1651 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 1651 Q HN 0.000 nan 8.270 nan 0.000 0.481