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 2be6_1_D DATA FIRST_RESID 1612 DATA SEQUENCE EVTVGKFYAT FLIQEYFRKF KKRKEQGLV 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 1612 E HA 0.000 nan 4.350 nan 0.000 0.291 1612 E C 0.000 176.616 176.600 0.027 0.000 1.382 1612 E CA 0.000 56.412 56.400 0.021 0.000 0.976 1612 E CB 0.000 29.722 29.700 0.036 0.000 0.812 1613 V N 0.483 120.412 119.914 0.026 0.000 3.217 1613 V HA 0.292 4.413 4.120 0.000 0.000 0.264 1613 V C 2.475 178.596 176.094 0.047 0.000 1.135 1613 V CA 3.356 65.675 62.300 0.032 0.000 1.142 1613 V CB -1.230 30.606 31.823 0.021 0.000 0.754 1613 V HN 1.370 nan 8.190 nan 0.000 0.484 1614 T N 0.218 114.804 114.554 0.053 0.000 2.708 1614 T HA -0.115 4.235 4.350 0.000 0.000 0.266 1614 T C 2.114 176.894 174.700 0.133 0.000 1.037 1614 T CA 3.235 65.376 62.100 0.069 0.000 1.146 1614 T CB -0.663 68.247 68.868 0.070 0.000 0.865 1614 T HN 1.186 nan 8.240 nan 0.000 0.435 1615 V N -0.394 119.622 119.914 0.169 0.000 2.759 1615 V HA 0.200 4.320 4.120 0.000 0.000 0.256 1615 V C 2.656 178.914 176.094 0.274 0.000 1.080 1615 V CA 1.388 63.856 62.300 0.280 0.000 1.101 1615 V CB -1.370 30.547 31.823 0.157 0.000 0.698 1615 V HN 0.458 nan 8.190 nan 0.000 0.477 1616 G N 0.195 109.091 108.800 0.161 0.000 2.462 1616 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 1616 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 1616 G C 1.626 176.628 174.900 0.171 0.000 1.121 1616 G CA 0.869 46.064 45.100 0.157 0.000 0.758 1616 G HN 0.502 nan 8.290 nan 0.000 0.559 1617 K N -0.294 120.164 120.400 0.096 0.000 2.103 1617 K HA 0.038 4.358 4.320 0.000 0.000 0.204 1617 K C 2.133 178.740 176.600 0.013 0.000 1.052 1617 K CA 0.490 56.776 56.287 -0.002 0.000 0.945 1617 K CB -0.343 32.077 32.500 -0.133 0.000 0.722 1617 K HN 0.378 nan 8.250 nan 0.000 0.443 1618 F N 0.006 120.023 119.950 0.111 0.000 2.134 1618 F HA -0.195 4.332 4.527 0.000 0.000 0.299 1618 F C 2.446 178.352 175.800 0.176 0.000 1.097 1618 F CA 1.201 59.273 58.000 0.120 0.000 1.264 1618 F CB -0.770 38.294 39.000 0.107 0.000 1.001 1618 F HN 0.046 nan 8.300 nan 0.000 0.479 1619 Y N 0.157 120.633 120.300 0.293 0.000 2.242 1619 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 1619 Y C 2.403 178.466 175.900 0.271 0.000 1.137 1619 Y CA 1.027 59.279 58.100 0.253 0.000 1.181 1619 Y CB -0.503 38.057 38.460 0.167 0.000 0.989 1619 Y HN -0.003 nan 8.280 nan 0.000 0.527 1620 A N -0.836 122.167 122.820 0.305 0.000 1.940 1620 A HA -0.231 4.089 4.320 0.000 0.000 0.219 1620 A C 2.182 179.832 177.584 0.110 0.000 1.176 1620 A CA 2.385 54.530 52.037 0.180 0.000 0.631 1620 A CB -1.228 17.845 19.000 0.121 0.000 0.814 1620 A HN 0.480 nan 8.150 nan 0.000 0.446 1621 T N -0.954 113.673 114.554 0.122 0.000 2.857 1621 T HA -0.071 4.279 4.350 0.000 0.000 0.266 1621 T C 1.582 176.335 174.700 0.088 0.000 1.048 1621 T CA 1.307 63.463 62.100 0.094 0.000 1.139 1621 T CB -0.382 68.548 68.868 0.103 0.000 0.874 1621 T HN 0.548 nan 8.240 nan 0.000 0.455 1622 F N 2.111 122.037 119.950 -0.041 0.000 2.126 1622 F HA -0.056 4.471 4.527 0.000 0.000 0.299 1622 F C 1.821 177.552 175.800 -0.116 0.000 1.096 1622 F CA 1.145 59.073 58.000 -0.120 0.000 1.255 1622 F CB -0.573 38.243 39.000 -0.307 0.000 0.997 1622 F HN 0.042 nan 8.300 nan 0.000 0.479 1623 L N -0.023 121.052 121.223 -0.247 0.000 2.046 1623 L HA -0.216 4.124 4.340 0.000 0.000 0.208 1623 L C 2.527 179.312 176.870 -0.142 0.000 1.077 1623 L CA 1.452 56.139 54.840 -0.253 0.000 0.747 1623 L CB -0.715 41.343 42.059 -0.002 0.000 0.896 1623 L HN 0.207 nan 8.230 nan 0.000 0.432 1624 I N -0.564 119.980 120.570 -0.044 0.000 2.208 1624 I HA -0.324 3.846 4.170 0.000 0.000 0.245 1624 I C 2.657 178.873 176.117 0.164 0.000 1.097 1624 I CA 1.398 62.727 61.300 0.048 0.000 1.363 1624 I CB -0.242 37.803 38.000 0.075 0.000 1.051 1624 I HN 0.326 nan 8.210 nan 0.000 0.413 1625 Q N -0.084 119.749 119.800 0.055 0.000 2.172 1625 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 1625 Q C 2.084 178.085 176.000 0.002 0.000 0.964 1625 Q CA 1.286 57.137 55.803 0.080 0.000 0.855 1625 Q CB -0.057 28.669 28.738 -0.020 0.000 0.918 1625 Q HN 0.406 nan 8.270 nan 0.000 0.444 1626 E N 0.350 120.399 120.200 -0.252 0.000 2.077 1626 E HA -0.220 4.130 4.350 0.000 0.000 0.193 1626 E C 1.569 178.122 176.600 -0.078 0.000 0.989 1626 E CA 1.055 57.280 56.400 -0.292 0.000 0.800 1626 E CB -0.268 29.080 29.700 -0.587 0.000 0.746 1626 E HN 0.380 nan 8.360 nan 0.000 0.452 1627 Y N -0.601 119.609 120.300 -0.150 0.000 2.151 1627 Y HA -0.269 4.282 4.550 0.001 0.000 0.284 1627 Y C 1.667 177.455 175.900 -0.186 0.000 1.166 1627 Y CA 2.072 60.060 58.100 -0.186 0.000 1.163 1627 Y CB -0.228 38.062 38.460 -0.284 0.000 0.974 1627 Y HN 0.104 nan 8.280 nan 0.000 0.511 1628 F N -0.272 119.735 119.950 0.094 0.000 2.146 1628 F HA -0.126 4.401 4.527 0.000 0.000 0.298 1628 F C 2.684 178.523 175.800 0.065 0.000 1.096 1628 F CA 1.832 59.883 58.000 0.086 0.000 1.275 1628 F CB -0.646 38.404 39.000 0.083 0.000 1.008 1628 F HN -0.077 nan 8.300 nan 0.000 0.480 1629 R N 1.269 121.877 120.500 0.179 0.000 2.092 1629 R HA -0.143 4.197 4.340 0.000 0.000 0.231 1629 R C 2.484 178.799 176.300 0.024 0.000 1.119 1629 R CA 1.885 58.035 56.100 0.082 0.000 0.970 1629 R CB -0.405 29.914 30.300 0.032 0.000 0.864 1629 R HN 0.210 nan 8.270 nan 0.000 0.440 1630 K N 0.846 121.235 120.400 -0.018 0.000 2.032 1630 K HA -0.201 4.119 4.320 0.000 0.000 0.209 1630 K C 1.788 178.360 176.600 -0.045 0.000 1.048 1630 K CA 1.683 57.937 56.287 -0.054 0.000 0.927 1630 K CB -1.429 31.008 32.500 -0.105 0.000 0.712 1630 K HN 0.391 nan 8.250 nan 0.000 0.441 1631 F N 1.837 121.683 119.950 -0.172 0.000 2.065 1631 F HA -0.173 4.354 4.527 0.000 0.000 0.298 1631 F C 2.269 178.034 175.800 -0.059 0.000 1.112 1631 F CA 2.298 60.213 58.000 -0.141 0.000 1.212 1631 F CB -0.100 38.795 39.000 -0.175 0.000 0.975 1631 F HN 0.196 nan 8.300 nan 0.000 0.476 1632 K N 0.332 120.613 120.400 -0.197 0.000 2.063 1632 K HA -0.212 4.109 4.320 0.000 0.000 0.208 1632 K C 2.415 178.861 176.600 -0.257 0.000 1.048 1632 K CA 1.995 58.123 56.287 -0.265 0.000 0.928 1632 K CB -0.497 31.997 32.500 -0.010 0.000 0.713 1632 K HN 0.377 nan 8.250 nan 0.000 0.442 1633 K N 1.803 122.105 120.400 -0.163 0.000 2.026 1633 K HA -0.158 4.162 4.320 0.000 0.000 0.208 1633 K C 2.006 178.510 176.600 -0.160 0.000 1.048 1633 K CA 1.607 57.819 56.287 -0.125 0.000 0.929 1633 K CB -0.658 31.797 32.500 -0.075 0.000 0.713 1633 K HN 0.196 nan 8.250 nan 0.000 0.439 1634 R N -0.105 120.276 120.500 -0.197 0.000 2.091 1634 R HA -0.134 4.206 4.340 0.000 0.000 0.238 1634 R C 2.710 178.869 176.300 -0.235 0.000 1.136 1634 R CA 1.867 57.854 56.100 -0.188 0.000 0.959 1634 R CB -0.204 30.000 30.300 -0.160 0.000 0.856 1634 R HN 0.548 nan 8.270 nan 0.000 0.437 1635 K N 0.888 121.043 120.400 -0.408 0.000 2.097 1635 K HA -0.159 4.161 4.320 0.000 0.000 0.206 1635 K C 1.842 178.319 176.600 -0.205 0.000 1.049 1635 K CA 1.303 57.372 56.287 -0.363 0.000 0.933 1635 K CB 0.145 32.285 32.500 -0.601 0.000 0.717 1635 K HN 0.176 nan 8.250 nan 0.000 0.442 1636 E N 0.208 120.297 120.200 -0.184 0.000 2.028 1636 E HA -0.161 4.189 4.350 0.000 0.000 0.191 1636 E C 1.857 178.406 176.600 -0.085 0.000 0.988 1636 E CA 0.932 57.265 56.400 -0.112 0.000 0.799 1636 E CB 0.097 29.741 29.700 -0.093 0.000 0.755 1636 E HN 0.328 nan 8.360 nan 0.000 0.447 1637 Q N -0.497 119.251 119.800 -0.086 0.000 2.444 1637 Q HA 0.044 4.384 4.340 0.000 0.000 0.206 1637 Q C 0.563 176.529 176.000 -0.056 0.000 0.948 1637 Q CA 0.549 56.315 55.803 -0.062 0.000 0.946 1637 Q CB 0.715 29.420 28.738 -0.054 0.000 1.027 1637 Q HN 0.437 nan 8.270 nan 0.000 0.513 1638 G N 1.334 110.093 108.800 -0.068 0.000 2.272 1638 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 1638 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 1638 G C 0.278 175.150 174.900 -0.046 0.000 1.067 1638 G CA 0.262 45.330 45.100 -0.053 0.000 0.902 1638 G HN 0.412 nan 8.290 nan 0.000 0.500 1639 L N -0.589 120.599 121.223 -0.058 0.000 3.267 1639 L HA 0.260 4.600 4.340 0.000 0.000 0.289 1639 L C 1.399 178.246 176.870 -0.039 0.000 1.260 1639 L CA -0.589 54.224 54.840 -0.044 0.000 1.034 1639 L CB 0.572 42.605 42.059 -0.043 0.000 1.413 1639 L HN 0.180 nan 8.230 nan 0.000 0.594 1640 V N 0.000 119.890 119.914 -0.041 0.000 0.000 1640 V HA 0.000 4.120 4.120 0.000 0.000 0.000 1640 V CA 0.000 62.297 62.300 -0.006 0.000 0.000 1640 V CB 0.000 31.835 31.823 0.020 0.000 0.000 1640 V HN 0.000 nan 8.190 nan 0.000 0.000