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_E DATA FIRST_RESID 1571 DATA SEQUENCE SADHLNGLLR ETEATNAILM EQIKLLKSEI RRLERNQ 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 1571 S HA 0.000 nan 4.470 nan 0.000 0.327 1571 S C 0.000 174.665 174.600 0.109 0.000 1.055 1571 S CA 0.000 58.273 58.200 0.122 0.000 1.107 1571 S CB 0.000 63.236 63.200 0.061 0.000 0.593 1572 A N 1.278 124.135 122.820 0.062 0.000 2.263 1572 A HA 0.214 4.534 4.320 0.000 0.000 0.205 1572 A C 1.273 178.877 177.584 0.032 0.000 1.226 1572 A CA 1.276 53.338 52.037 0.042 0.000 0.810 1572 A CB -0.562 18.453 19.000 0.024 0.000 0.784 1572 A HN 0.512 nan 8.150 nan 0.000 0.486 1573 D N -1.193 119.231 120.400 0.041 0.000 2.369 1573 D HA 0.043 4.683 4.640 0.000 0.000 0.231 1573 D C 1.265 177.523 176.300 -0.069 0.000 0.967 1573 D CA 1.042 55.019 54.000 -0.038 0.000 0.905 1573 D CB -0.515 40.225 40.800 -0.100 0.000 1.044 1573 D HN 0.585 nan 8.370 nan 0.000 0.487 1574 H N 0.241 119.311 119.070 -0.000 0.000 2.560 1574 H HA 0.101 4.657 4.556 -0.000 0.000 0.283 1574 H C 1.711 177.039 175.328 -0.000 0.000 1.028 1574 H CA 0.492 56.540 56.048 -0.000 0.000 1.221 1574 H CB -0.093 29.669 29.762 -0.000 0.000 1.363 1574 H HN 0.080 nan 8.280 nan 0.000 0.594 1575 L N -0.541 120.739 121.223 0.094 0.000 2.240 1575 L HA -0.087 4.253 4.340 0.000 0.000 0.211 1575 L C 1.501 178.388 176.870 0.028 0.000 1.106 1575 L CA 0.693 55.566 54.840 0.054 0.000 0.793 1575 L CB -0.070 42.014 42.059 0.041 0.000 0.927 1575 L HN 0.278 nan 8.230 nan 0.000 0.446 1576 N N 0.364 119.070 118.700 0.011 0.000 2.197 1576 N HA -0.057 4.683 4.740 0.000 0.000 0.184 1576 N C 1.942 177.450 175.510 -0.004 0.000 1.030 1576 N CA 1.293 54.342 53.050 -0.002 0.000 0.851 1576 N CB -0.544 37.934 38.487 -0.015 0.000 1.003 1576 N HN 0.155 nan 8.380 nan 0.000 0.430 1577 G N 0.882 109.672 108.800 -0.016 0.000 2.475 1577 G HA2 -0.183 3.777 3.960 0.000 0.000 0.220 1577 G HA3 -0.183 3.777 3.960 0.000 0.000 0.220 1577 G C 1.349 176.254 174.900 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 nan 8.290 nan 0.000 0.565 1578 L N -0.732 120.505 121.223 0.024 0.000 2.162 1578 L HA 0.165 4.505 4.340 0.000 0.000 0.205 1578 L C 2.618 179.500 176.870 0.019 0.000 1.086 1578 L CA 0.206 55.063 54.840 0.029 0.000 0.778 1578 L CB -0.351 41.735 42.059 0.045 0.000 0.928 1578 L HN 0.229 nan 8.230 nan 0.000 0.446 1579 L N 0.306 121.539 121.223 0.016 0.000 2.046 1579 L HA -0.182 4.158 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 1.679 56.526 54.840 0.011 0.000 0.747 1579 L CB -0.350 41.715 42.059 0.009 0.000 0.896 1579 L HN 0.088 nan 8.230 nan 0.000 0.432 1580 R N -0.519 119.983 120.500 0.005 0.000 2.189 1580 R HA -0.117 4.223 4.340 0.000 0.000 0.223 1580 R C 2.026 178.328 176.300 0.004 0.000 1.092 1580 R CA 1.395 57.496 56.100 0.002 0.000 0.989 1580 R CB -0.302 29.997 30.300 -0.001 0.000 0.876 1580 R HN 0.558 nan 8.270 nan 0.000 0.457 1581 E N -0.246 119.958 120.200 0.006 0.000 2.112 1581 E HA -0.070 4.280 4.350 0.000 0.000 0.190 1581 E C 1.544 178.147 176.600 0.007 0.000 0.979 1581 E CA 1.251 57.655 56.400 0.007 0.000 0.814 1581 E CB 0.150 29.856 29.700 0.010 0.000 0.762 1581 E HN 0.231 nan 8.360 nan 0.000 0.460 1582 T N 0.956 115.515 114.554 0.007 0.000 2.995 1582 T HA -0.071 4.279 4.350 0.000 0.000 0.269 1582 T C 1.442 176.145 174.700 0.005 0.000 1.091 1582 T CA 0.862 62.965 62.100 0.006 0.000 1.128 1582 T CB -0.032 68.840 68.868 0.007 0.000 0.891 1582 T HN 0.175 nan 8.240 nan 0.000 0.492 1583 E N 0.656 120.858 120.200 0.004 0.000 2.250 1583 E HA 0.201 4.551 4.350 0.000 0.000 0.192 1583 E C 2.439 179.040 176.600 0.002 0.000 0.986 1583 E CA 0.429 56.831 56.400 0.003 0.000 0.849 1583 E CB -0.014 29.688 29.700 0.002 0.000 0.797 1583 E HN 0.442 nan 8.360 nan 0.000 0.482 1584 A N 0.893 123.715 122.820 0.003 0.000 1.872 1584 A HA -0.122 4.198 4.320 0.000 0.000 0.214 1584 A C 2.310 179.896 177.584 0.002 0.000 1.187 1584 A CA 1.560 53.598 52.037 0.002 0.000 0.614 1584 A CB -0.710 18.291 19.000 0.002 0.000 0.826 1584 A HN 0.138 nan 8.150 nan 0.000 0.442 1585 T N 0.117 114.673 114.554 0.003 0.000 2.915 1585 T HA -0.107 4.243 4.350 0.000 0.000 0.269 1585 T C 1.807 176.509 174.700 0.003 0.000 1.071 1585 T CA 1.439 63.541 62.100 0.003 0.000 1.132 1585 T CB -0.391 68.479 68.868 0.004 0.000 0.878 1585 T HN 0.569 nan 8.240 nan 0.000 0.479 1586 N N 1.219 119.920 118.700 0.003 0.000 2.142 1586 N HA -0.007 4.734 4.740 0.000 0.000 0.186 1586 N C 1.942 177.453 175.510 0.002 0.000 1.023 1586 N CA 1.230 54.281 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 0.382 nan 8.380 nan 0.000 0.424 1587 A N 1.091 123.912 122.820 0.002 0.000 1.858 1587 A HA -0.116 4.204 4.320 0.000 0.000 0.216 1587 A C 2.188 179.773 177.584 0.001 0.000 1.190 1587 A CA 1.666 53.704 52.037 0.001 0.000 0.617 1587 A CB -1.113 17.887 19.000 0.001 0.000 0.827 1587 A HN 0.517 nan 8.150 nan 0.000 0.443 1588 I N -2.221 118.350 120.570 0.001 0.000 2.454 1588 I HA -0.193 3.977 4.170 0.000 0.000 0.254 1588 I C 2.124 178.242 176.117 0.001 0.000 1.156 1588 I CA 1.176 62.477 61.300 0.001 0.000 1.433 1588 I CB -0.514 37.487 38.000 0.001 0.000 1.082 1588 I HN 0.229 nan 8.210 nan 0.000 0.432 1589 L N 0.400 121.624 121.223 0.001 0.000 1.994 1589 L HA -0.177 4.163 4.340 0.000 0.000 0.208 1589 L C 2.854 179.725 176.870 0.001 0.000 1.071 1589 L CA 1.825 56.666 54.840 0.001 0.000 0.745 1589 L CB -0.458 41.602 42.059 0.001 0.000 0.892 1589 L HN 0.281 nan 8.230 nan 0.000 0.431 1590 M N -0.814 118.786 119.600 0.001 0.000 2.279 1590 M HA -0.200 4.280 4.480 0.000 0.000 0.264 1590 M C 2.049 178.349 176.300 0.001 0.000 1.062 1590 M CA 1.524 56.824 55.300 0.001 0.000 1.099 1590 M CB -0.245 32.356 32.600 0.001 0.000 1.394 1590 M HN 0.225 nan 8.290 nan 0.000 0.426 1591 E N -0.101 120.100 120.200 0.001 0.000 2.047 1591 E HA -0.249 4.102 4.350 0.000 0.000 0.191 1591 E C 2.006 178.606 176.600 0.001 0.000 0.987 1591 E CA 1.080 57.480 56.400 0.001 0.000 0.799 1591 E CB -0.141 29.559 29.700 0.001 0.000 0.752 1591 E HN 0.532 nan 8.360 nan 0.000 0.449 1592 Q N 0.729 120.530 119.800 0.001 0.000 2.124 1592 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 1592 Q C 2.155 178.156 176.000 0.001 0.000 0.977 1592 Q CA 1.053 56.856 55.803 0.001 0.000 0.850 1592 Q CB 0.008 28.747 28.738 0.001 0.000 0.901 1592 Q HN 0.309 nan 8.270 nan 0.000 0.429 1593 I N 0.589 121.160 120.570 0.001 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 0.001 0.000 1.088 1593 I CA 1.338 62.638 61.300 0.001 0.000 1.357 1593 I CB -0.216 37.785 38.000 0.001 0.000 1.051 1593 I HN 0.174 nan 8.210 nan 0.000 0.409 1594 K N 0.730 121.130 120.400 0.001 0.000 2.063 1594 K HA -0.144 4.176 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 1.270 57.557 56.287 0.000 0.000 0.928 1594 K CB -0.208 32.292 32.500 0.000 0.000 0.713 1594 K HN 0.318 nan 8.250 nan 0.000 0.442 1595 L N 0.811 122.035 121.223 0.000 0.000 2.093 1595 L HA -0.166 4.174 4.340 0.000 0.000 0.208 1595 L C 2.382 179.253 176.870 0.000 0.000 1.085 1595 L CA 1.064 55.904 54.840 0.000 0.000 0.755 1595 L CB -0.635 41.424 42.059 0.000 0.000 0.904 1595 L HN 0.181 nan 8.230 nan 0.000 0.435 1596 L N -0.065 121.158 121.223 0.000 0.000 2.017 1596 L HA -0.211 4.130 4.340 0.000 0.000 0.208 1596 L C 2.716 179.587 176.870 0.000 0.000 1.073 1596 L CA 1.440 56.280 54.840 0.000 0.000 0.745 1596 L CB -0.492 41.568 42.059 0.001 0.000 0.894 1596 L HN 0.198 nan 8.230 nan 0.000 0.432 1597 K N 0.056 120.456 120.400 0.000 0.000 2.032 1597 K HA -0.186 4.134 4.320 0.000 0.000 0.209 1597 K C 2.331 178.931 176.600 0.000 0.000 1.048 1597 K CA 1.921 58.209 56.287 0.000 0.000 0.927 1597 K CB -0.273 32.227 32.500 0.000 0.000 0.712 1597 K HN 0.406 nan 8.250 nan 0.000 0.441 1598 S N 0.851 116.551 115.700 0.000 0.000 2.402 1598 S HA -0.152 4.318 4.470 0.000 0.000 0.229 1598 S C 2.006 176.606 174.600 0.000 0.000 1.021 1598 S CA 1.206 59.406 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 0.224 nan 8.310 nan 0.000 0.484 1599 E N 1.859 122.059 120.200 0.000 0.000 2.110 1599 E HA -0.028 4.322 4.350 0.000 0.000 0.193 1599 E C 1.713 178.313 176.600 0.000 0.000 0.988 1599 E CA 1.327 57.727 56.400 0.000 0.000 0.804 1599 E CB -0.598 29.102 29.700 0.000 0.000 0.745 1599 E HN 0.697 nan 8.360 nan 0.000 0.458 1600 I N 0.156 120.726 120.570 0.000 0.000 2.163 1600 I HA -0.272 3.898 4.170 0.000 0.000 0.240 1600 I C 2.469 178.586 176.117 0.000 0.000 1.081 1600 I CA 1.297 62.597 61.300 0.000 0.000 1.353 1600 I CB -0.312 37.688 38.000 0.000 0.000 1.054 1600 I HN 0.077 nan 8.210 nan 0.000 0.407 1601 R N 0.279 120.779 120.500 0.000 0.000 2.105 1601 R HA -0.202 4.139 4.340 0.000 0.000 0.239 1601 R C 2.412 178.713 176.300 0.000 0.000 1.135 1601 R CA 1.272 57.373 56.100 0.000 0.000 0.967 1601 R CB -0.472 29.828 30.300 0.000 0.000 0.861 1601 R HN 0.367 nan 8.270 nan 0.000 0.442 1602 R N 1.203 121.703 120.500 0.000 0.000 2.073 1602 R HA -0.092 4.248 4.340 0.000 0.000 0.234 1602 R C 2.230 178.530 176.300 0.000 0.000 1.134 1602 R CA 1.233 57.333 56.100 0.000 0.000 0.952 1602 R CB -0.206 30.094 30.300 0.000 0.000 0.850 1602 R HN 0.184 nan 8.270 nan 0.000 0.433 1603 L N 0.522 121.745 121.223 0.000 0.000 2.083 1603 L HA -0.152 4.188 4.340 0.000 0.000 0.209 1603 L C 2.252 179.122 176.870 0.000 0.000 1.083 1603 L CA 1.493 56.333 54.840 0.000 0.000 0.752 1603 L CB -0.371 41.688 42.059 0.000 0.000 0.899 1603 L HN 0.303 nan 8.230 nan 0.000 0.433 1604 E N -0.258 119.942 120.200 0.000 0.000 2.204 1604 E HA -0.179 4.171 4.350 0.000 0.000 0.194 1604 E C 2.329 178.929 176.600 0.000 0.000 0.989 1604 E CA 0.679 57.079 56.400 0.000 0.000 0.824 1604 E CB 0.044 29.745 29.700 0.000 0.000 0.756 1604 E HN 0.436 nan 8.360 nan 0.000 0.477 1605 R N 0.742 121.242 120.500 0.000 0.000 2.062 1605 R HA -0.039 4.301 4.340 0.000 0.000 0.229 1605 R C 0.996 177.296 176.300 0.000 0.000 1.128 1605 R CA 1.110 57.210 56.100 0.000 0.000 0.960 1605 R CB -0.258 30.042 30.300 0.000 0.000 0.855 1605 R HN 0.082 nan 8.270 nan 0.000 0.432 1606 N N 1.180 119.880 118.700 0.000 0.000 2.441 1606 N HA -0.026 4.714 4.740 0.000 0.000 0.225 1606 N C -0.103 175.407 175.510 0.000 0.000 1.208 1606 N CA 0.150 53.200 53.050 0.000 0.000 0.847 1606 N CB 0.228 38.715 38.487 0.000 0.000 1.121 1606 N HN 0.146 nan 8.380 nan 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 nan 8.270 nan 0.000 0.481