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 2z2t_1_D DATA FIRST_RESID 1628 DATA SEQUENCE WXEWDRKIEE YTKKIEELIK KSQEQQEKNE KELK 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 1628 W HA 0.000 nan 4.660 nan 0.000 0.303 1628 W C 0.000 176.638 176.519 0.198 0.000 1.175 1628 W CA 0.000 57.405 57.345 0.100 0.000 1.226 1628 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 1631 W N 2.921 124.228 121.300 0.010 0.000 2.318 1631 W HA -0.184 4.476 4.660 0.000 0.000 0.313 1631 W C 1.530 178.101 176.519 0.087 0.000 1.221 1631 W CA 2.742 60.094 57.345 0.011 0.000 1.266 1631 W CB -0.268 29.141 29.460 -0.085 0.000 1.150 1631 W HN 0.243 nan 8.180 nan 0.000 0.496 1632 D N -0.743 119.885 120.400 0.380 0.000 2.123 1632 D HA -0.237 4.403 4.640 -0.000 0.000 0.196 1632 D C 2.305 178.596 176.300 -0.016 0.000 0.992 1632 D CA 1.755 55.862 54.000 0.178 0.000 0.833 1632 D CB -0.320 40.655 40.800 0.292 0.000 0.954 1632 D HN 0.078 nan 8.370 nan 0.000 0.455 1633 R N 0.204 120.714 120.500 0.017 0.000 2.066 1633 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 1633 R C 1.829 178.075 176.300 -0.090 0.000 1.131 1633 R CA 1.036 57.119 56.100 -0.028 0.000 0.955 1633 R CB 0.111 30.411 30.300 -0.000 0.000 0.851 1633 R HN 0.025 nan 8.270 nan 0.000 0.432 1634 K N 0.639 120.984 120.400 -0.093 0.000 2.097 1634 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 1634 K C 2.092 178.632 176.600 -0.101 0.000 1.049 1634 K CA 0.855 57.092 56.287 -0.083 0.000 0.933 1634 K CB -0.280 32.226 32.500 0.009 0.000 0.717 1634 K HN 0.268 nan 8.250 nan 0.000 0.442 1635 I N 1.396 121.790 120.570 -0.295 0.000 2.179 1635 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 1635 I C 2.463 178.483 176.117 -0.161 0.000 1.088 1635 I CA 1.312 62.413 61.300 -0.332 0.000 1.357 1635 I CB -0.848 36.752 38.000 -0.666 0.000 1.051 1635 I HN 0.346 nan 8.210 nan 0.000 0.409 1636 E N 0.793 120.907 120.200 -0.143 0.000 2.077 1636 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 1636 E C 2.159 178.697 176.600 -0.102 0.000 0.989 1636 E CA 1.393 57.737 56.400 -0.093 0.000 0.800 1636 E CB -0.016 29.641 29.700 -0.071 0.000 0.746 1636 E HN 0.461 nan 8.360 nan 0.000 0.452 1637 E N -0.518 119.588 120.200 -0.156 0.000 2.031 1637 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 1637 E C 1.845 178.282 176.600 -0.272 0.000 0.994 1637 E CA 1.352 57.600 56.400 -0.254 0.000 0.800 1637 E CB -0.201 29.263 29.700 -0.394 0.000 0.752 1637 E HN 0.375 nan 8.360 nan 0.000 0.447 1638 Y N 0.846 121.095 120.300 -0.085 0.000 2.373 1638 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 1638 Y C 2.646 178.507 175.900 -0.065 0.000 1.129 1638 Y CA 1.477 59.533 58.100 -0.073 0.000 1.226 1638 Y CB -0.506 37.904 38.460 -0.083 0.000 1.000 1638 Y HN 0.091 nan 8.280 nan 0.000 0.549 1639 T N -0.033 114.552 114.554 0.051 0.000 2.708 1639 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 1639 T C 1.845 176.547 174.700 0.004 0.000 1.037 1639 T CA 1.675 63.784 62.100 0.015 0.000 1.146 1639 T CB -0.165 68.694 68.868 -0.015 0.000 0.865 1639 T HN 0.282 nan 8.240 nan 0.000 0.435 1640 K N 0.840 121.228 120.400 -0.020 0.000 2.057 1640 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 1640 K C 2.413 179.004 176.600 -0.015 0.000 1.049 1640 K CA 1.068 57.340 56.287 -0.025 0.000 0.931 1640 K CB -0.115 32.358 32.500 -0.045 0.000 0.714 1640 K HN 0.216 nan 8.250 nan 0.000 0.440 1641 K N 0.981 121.373 120.400 -0.014 0.000 2.009 1641 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 1641 K C 2.160 178.780 176.600 0.032 0.000 1.049 1641 K CA 1.524 57.817 56.287 0.011 0.000 0.929 1641 K CB -0.171 32.352 32.500 0.038 0.000 0.714 1641 K HN 0.028 nan 8.250 nan 0.000 0.440 1642 I N 1.840 122.438 120.570 0.048 0.000 2.252 1642 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 1642 I C 1.649 177.777 176.117 0.018 0.000 1.102 1642 I CA 1.623 62.943 61.300 0.034 0.000 1.385 1642 I CB -0.133 37.887 38.000 0.034 0.000 1.064 1642 I HN 0.243 nan 8.210 nan 0.000 0.414 1643 E N 0.229 120.436 120.200 0.012 0.000 2.058 1643 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 1643 E C 2.107 178.709 176.600 0.004 0.000 0.997 1643 E CA 1.827 58.230 56.400 0.006 0.000 0.801 1643 E CB -0.233 29.468 29.700 0.002 0.000 0.746 1643 E HN 0.620 nan 8.360 nan 0.000 0.450 1644 E N 0.502 120.703 120.200 0.002 0.000 2.077 1644 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 1644 E C 2.164 178.766 176.600 0.004 0.000 0.989 1644 E CA 0.721 57.121 56.400 0.000 0.000 0.800 1644 E CB -0.011 29.687 29.700 -0.004 0.000 0.746 1644 E HN 0.210 nan 8.360 nan 0.000 0.452 1645 L N 0.540 121.768 121.223 0.008 0.000 2.093 1645 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 1645 L C 2.339 179.213 176.870 0.007 0.000 1.085 1645 L CA 0.730 55.575 54.840 0.009 0.000 0.755 1645 L CB -0.184 41.884 42.059 0.015 0.000 0.904 1645 L HN 0.171 nan 8.230 nan 0.000 0.435 1646 I N -0.282 120.292 120.570 0.007 0.000 2.252 1646 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 1646 I C 2.680 178.800 176.117 0.004 0.000 1.102 1646 I CA 1.254 62.557 61.300 0.005 0.000 1.385 1646 I CB -0.241 37.762 38.000 0.006 0.000 1.064 1646 I HN 0.242 nan 8.210 nan 0.000 0.414 1647 K N 1.342 121.744 120.400 0.003 0.000 2.026 1647 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 1647 K C 2.197 178.798 176.600 0.001 0.000 1.048 1647 K CA 1.555 57.843 56.287 0.002 0.000 0.929 1647 K CB -0.015 32.486 32.500 0.001 0.000 0.713 1647 K HN 0.125 nan 8.250 nan 0.000 0.439 1648 K N 0.158 120.559 120.400 0.002 0.000 2.020 1648 K HA -0.147 4.173 4.320 -0.000 0.000 0.212 1648 K C 2.165 178.766 176.600 0.002 0.000 1.050 1648 K CA 2.067 58.355 56.287 0.002 0.000 0.929 1648 K CB -0.113 32.388 32.500 0.002 0.000 0.714 1648 K HN 0.107 nan 8.250 nan 0.000 0.443 1649 S N 0.940 116.642 115.700 0.002 0.000 2.382 1649 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 1649 S C 1.885 176.486 174.600 0.002 0.000 1.027 1649 S CA 1.201 59.402 58.200 0.002 0.000 0.991 1649 S CB -0.152 63.049 63.200 0.003 0.000 0.823 1649 S HN 0.340 nan 8.310 nan 0.000 0.469 1650 Q N 0.792 120.593 119.800 0.002 0.000 2.050 1650 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 1650 Q C 2.229 178.230 176.000 0.001 0.000 0.980 1650 Q CA 1.351 57.155 55.803 0.002 0.000 0.840 1650 Q CB -0.180 28.559 28.738 0.002 0.000 0.898 1650 Q HN 0.602 nan 8.270 nan 0.000 0.424 1651 E N 0.443 120.643 120.200 0.001 0.000 2.038 1651 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 1651 E C 2.047 178.647 176.600 0.001 0.000 1.000 1651 E CA 1.291 57.691 56.400 0.001 0.000 0.803 1651 E CB -0.056 29.645 29.700 0.000 0.000 0.750 1651 E HN 0.165 nan 8.360 nan 0.000 0.448 1652 Q N 0.849 120.650 119.800 0.001 0.000 2.135 1652 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 1652 Q C 2.017 178.017 176.000 0.001 0.000 0.981 1652 Q CA 1.789 57.593 55.803 0.001 0.000 0.856 1652 Q CB -0.118 28.621 28.738 0.001 0.000 0.902 1652 Q HN 0.112 nan 8.270 nan 0.000 0.425 1653 Q N 0.235 120.036 119.800 0.001 0.000 2.079 1653 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 1653 Q C 1.617 177.617 176.000 0.001 0.000 0.974 1653 Q CA 2.033 57.836 55.803 0.001 0.000 0.840 1653 Q CB -0.037 28.702 28.738 0.001 0.000 0.898 1653 Q HN 0.571 nan 8.270 nan 0.000 0.430 1654 E N 0.223 120.424 120.200 0.001 0.000 2.023 1654 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 1654 E C 1.900 178.500 176.600 0.000 0.000 1.003 1654 E CA 1.461 57.862 56.400 0.001 0.000 0.809 1654 E CB -0.245 29.455 29.700 0.001 0.000 0.755 1654 E HN 0.296 nan 8.360 nan 0.000 0.449 1655 K N 0.773 121.173 120.400 0.000 0.000 2.015 1655 K HA -0.267 4.053 4.320 -0.000 0.000 0.216 1655 K C 1.902 178.502 176.600 0.000 0.000 1.052 1655 K CA 1.973 58.260 56.287 0.000 0.000 0.937 1655 K CB -0.084 32.416 32.500 0.000 0.000 0.719 1655 K HN -0.003 nan 8.250 nan 0.000 0.446 1656 N N 0.853 119.553 118.700 0.000 0.000 2.149 1656 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 1656 N C 1.496 177.006 175.510 0.000 0.000 1.019 1656 N CA 1.422 54.472 53.050 0.000 0.000 0.857 1656 N CB -0.119 38.368 38.487 0.000 0.000 0.997 1656 N HN 0.395 nan 8.380 nan 0.000 0.426 1657 E N 0.422 120.623 120.200 0.000 0.000 2.107 1657 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 1657 E C 1.574 178.174 176.600 0.000 0.000 0.982 1657 E CA 0.643 57.044 56.400 0.000 0.000 0.809 1657 E CB 0.122 29.822 29.700 0.001 0.000 0.756 1657 E HN 0.299 nan 8.360 nan 0.000 0.459 1658 K N 0.596 120.996 120.400 0.000 0.000 2.283 1658 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 1658 K C 1.764 178.364 176.600 0.000 0.000 1.048 1658 K CA 0.857 57.144 56.287 0.000 0.000 0.948 1658 K CB 0.073 32.574 32.500 0.000 0.000 0.742 1658 K HN 0.166 nan 8.250 nan 0.000 0.458 1659 E N 0.517 120.717 120.200 0.000 0.000 2.158 1659 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 1659 E C 1.705 178.305 176.600 0.000 0.000 0.982 1659 E CA 0.629 57.029 56.400 0.000 0.000 0.823 1659 E CB 0.070 29.770 29.700 0.000 0.000 0.766 1659 E HN 0.180 nan 8.360 nan 0.000 0.468 1660 L N -0.454 120.769 121.223 0.000 0.000 2.418 1660 L HA 0.168 4.508 4.340 -0.000 0.000 0.218 1660 L C 0.875 177.746 176.870 0.000 0.000 1.125 1660 L CA 0.820 55.660 54.840 0.000 0.000 0.835 1660 L CB -0.494 41.566 42.059 0.000 0.000 0.953 1660 L HN -0.244 nan 8.230 nan 0.000 0.454 1661 K N 0.000 120.400 120.400 0.000 0.000 2.780 1661 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1661 K CA 0.000 56.287 56.287 0.000 0.000 0.838 1661 K CB 0.000 32.500 32.500 0.000 0.000 1.064 1661 K HN 0.000 nan 8.250 nan 0.000 0.543