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 3d5d_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREV 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.854 176.870 -0.027 0.000 1.165 9 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 9 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 10 L N 4.988 126.191 121.223 -0.032 0.000 2.265 10 L HA 0.423 4.763 4.340 -0.000 0.000 0.288 10 L C -0.353 176.487 176.870 -0.049 0.000 1.058 10 L CA -0.077 54.739 54.840 -0.039 0.000 0.809 10 L CB 1.257 43.291 42.059 -0.041 0.000 1.179 10 L HN 0.448 nan 8.230 nan 0.000 0.429 11 L N 5.036 126.228 121.223 -0.053 0.000 2.325 11 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 11 L C -0.120 176.702 176.870 -0.079 0.000 1.023 11 L CA -0.350 54.453 54.840 -0.061 0.000 0.811 11 L CB 1.928 43.956 42.059 -0.052 0.000 1.249 11 L HN 0.640 nan 8.230 nan 0.000 0.431 12 E N 3.442 123.586 120.200 -0.094 0.000 2.241 12 E HA 0.248 4.598 4.350 -0.000 0.000 0.263 12 E C -1.538 175.016 176.600 -0.076 0.000 0.882 12 E CA -0.542 55.785 56.400 -0.120 0.000 0.769 12 E CB 1.339 30.904 29.700 -0.224 0.000 1.185 12 E HN 0.404 nan 8.360 nan 0.000 0.415 13 C N 2.892 122.176 119.300 -0.026 0.000 2.255 13 C HA 0.487 4.947 4.460 -0.000 0.000 0.326 13 C C 0.917 176.045 174.990 0.230 0.000 1.258 13 C CA -0.130 58.917 59.018 0.050 0.000 1.676 13 C CB 0.705 28.420 27.740 -0.041 0.000 2.314 13 C HN 0.830 nan 8.230 nan 0.000 0.509 14 T N 1.855 116.546 114.554 0.228 0.000 2.814 14 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 14 T C -0.248 174.445 174.700 -0.011 0.000 0.998 14 T CA -0.112 62.148 62.100 0.268 0.000 0.935 14 T CB 0.897 69.910 68.868 0.241 0.000 1.167 14 T HN 0.845 nan 8.240 nan 0.000 0.545 15 E N -0.864 119.229 120.200 -0.178 0.000 2.299 15 E HA 0.459 4.809 4.350 -0.000 0.000 0.260 15 E C -1.177 175.275 176.600 -0.247 0.000 0.944 15 E CA -0.917 55.187 56.400 -0.495 0.000 0.815 15 E CB 1.426 30.891 29.700 -0.392 0.000 1.252 15 E HN 0.648 nan 8.360 nan 0.000 0.418 16 C N 3.476 122.637 119.300 -0.231 0.000 2.325 16 C HA 0.302 4.762 4.460 -0.000 0.000 0.347 16 C C 0.272 175.219 174.990 -0.071 0.000 1.263 16 C CA -0.437 58.518 59.018 -0.106 0.000 1.806 16 C CB -0.209 27.489 27.740 -0.069 0.000 2.405 16 C HN 0.796 nan 8.230 nan 0.000 0.537 17 K N 1.660 122.030 120.400 -0.049 0.000 3.209 17 K HA -0.166 4.154 4.320 -0.000 0.000 0.289 17 K C 0.246 176.822 176.600 -0.040 0.000 1.191 17 K CA 1.112 57.378 56.287 -0.035 0.000 0.851 17 K CB -0.901 31.585 32.500 -0.024 0.000 1.242 17 K HN 0.886 nan 8.250 nan 0.000 0.480 18 R N -0.829 119.636 120.500 -0.059 0.000 3.407 18 R HA 0.447 4.787 4.340 -0.000 0.000 0.249 18 R C -0.133 176.112 176.300 -0.092 0.000 1.359 18 R CA -0.648 55.414 56.100 -0.063 0.000 1.012 18 R CB 0.821 31.089 30.300 -0.054 0.000 1.511 18 R HN 0.153 nan 8.270 nan 0.000 0.474 19 R N 0.694 121.121 120.500 -0.122 0.000 2.583 19 R HA 0.330 4.670 4.340 -0.000 0.000 0.282 19 R C -0.917 175.183 176.300 -0.332 0.000 1.288 19 R CA -0.506 55.463 56.100 -0.218 0.000 1.415 19 R CB 0.220 30.426 30.300 -0.156 0.000 1.331 19 R HN 0.337 nan 8.270 nan 0.000 0.719 20 N N 1.084 119.614 118.700 -0.284 0.000 2.319 20 N HA 0.358 5.098 4.740 -0.000 0.000 0.305 20 N C -1.195 174.210 175.510 -0.175 0.000 1.103 20 N CA -0.246 52.681 53.050 -0.206 0.000 0.815 20 N CB 1.795 40.308 38.487 0.043 0.000 1.288 20 N HN 0.187 nan 8.380 nan 0.000 0.493 21 Y N -0.035 120.329 120.300 0.107 0.000 2.650 21 Y HA 0.741 5.291 4.550 -0.000 0.000 0.331 21 Y C 0.218 176.166 175.900 0.082 0.000 1.082 21 Y CA -1.168 56.983 58.100 0.085 0.000 1.171 21 Y CB 2.069 40.552 38.460 0.038 0.000 1.326 21 Y HN 0.625 nan 8.280 nan 0.000 0.513 22 A N 0.253 123.193 122.820 0.200 0.000 2.594 22 A HA 0.552 4.872 4.320 -0.000 0.000 0.295 22 A C -0.882 176.672 177.584 -0.051 0.000 1.071 22 A CA -0.812 51.227 52.037 0.004 0.000 0.685 22 A CB 0.886 19.698 19.000 -0.314 0.000 1.285 22 A HN 0.641 nan 8.150 nan 0.000 0.405 23 T N 0.039 114.557 114.554 -0.060 0.000 2.832 23 T HA 0.671 5.021 4.350 -0.000 0.000 0.296 23 T C -0.303 174.343 174.700 -0.090 0.000 0.968 23 T CA -0.186 61.880 62.100 -0.057 0.000 1.107 23 T CB 0.919 69.770 68.868 -0.028 0.000 0.916 23 T HN 0.612 nan 8.240 nan 0.000 0.517 24 E N 1.351 121.505 120.200 -0.078 0.000 2.454 24 E HA 0.474 4.824 4.350 -0.000 0.000 0.279 24 E C -1.292 175.275 176.600 -0.055 0.000 1.029 24 E CA -0.888 55.466 56.400 -0.076 0.000 0.831 24 E CB 2.608 32.253 29.700 -0.093 0.000 1.405 24 E HN 0.749 nan 8.360 nan 0.000 0.463 25 K N 2.061 122.433 120.400 -0.046 0.000 2.731 25 K HA 0.276 4.595 4.320 -0.000 0.000 0.257 25 K C -0.938 175.644 176.600 -0.030 0.000 1.032 25 K CA -0.430 55.836 56.287 -0.035 0.000 0.983 25 K CB 0.869 33.352 32.500 -0.028 0.000 1.248 25 K HN 0.369 nan 8.250 nan 0.000 0.484 26 N N 1.853 120.535 118.700 -0.030 0.000 2.364 26 N HA 0.263 5.003 4.740 -0.000 0.000 0.264 26 N C -1.104 174.395 175.510 -0.018 0.000 1.263 26 N CA -0.074 52.962 53.050 -0.023 0.000 0.959 26 N CB 0.731 39.203 38.487 -0.024 0.000 1.204 26 N HN 0.317 nan 8.380 nan 0.000 0.550 27 K N 1.571 121.963 120.400 -0.014 0.000 2.307 27 K HA 0.224 4.544 4.320 -0.000 0.000 0.263 27 K C 0.496 177.089 176.600 -0.011 0.000 0.973 27 K CA -0.549 55.731 56.287 -0.012 0.000 0.846 27 K CB 1.702 34.197 32.500 -0.009 0.000 1.100 27 K HN 0.521 nan 8.250 nan 0.000 0.438 28 R N 2.987 123.480 120.500 -0.011 0.000 2.205 28 R HA -0.202 4.138 4.340 -0.000 0.000 0.221 28 R C 1.435 177.730 176.300 -0.009 0.000 1.101 28 R CA 2.612 58.706 56.100 -0.011 0.000 0.869 28 R CB -0.535 29.759 30.300 -0.010 0.000 0.815 28 R HN 0.845 nan 8.270 nan 0.000 0.434 29 N N -1.617 117.079 118.700 -0.007 0.000 2.387 29 N HA -0.027 4.713 4.740 -0.000 0.000 0.176 29 N C -0.614 174.893 175.510 -0.005 0.000 1.022 29 N CA 0.518 53.564 53.050 -0.006 0.000 0.883 29 N CB 0.196 38.680 38.487 -0.005 0.000 1.019 29 N HN 0.304 nan 8.380 nan 0.000 0.435 30 T N 3.083 117.634 114.554 -0.005 0.000 2.872 30 T HA -0.023 4.327 4.350 -0.000 0.000 0.292 30 T C -2.440 172.258 174.700 -0.004 0.000 1.036 30 T CA -0.631 61.467 62.100 -0.004 0.000 1.136 30 T CB 0.429 69.295 68.868 -0.004 0.000 1.052 30 T HN 0.170 nan 8.240 nan 0.000 0.512 31 P HA 0.002 nan 4.420 nan 0.000 0.148 31 P C -0.463 176.836 177.300 -0.001 0.000 0.993 31 P CA 0.670 63.769 63.100 -0.001 0.000 1.195 31 P CB -0.355 31.345 31.700 -0.000 0.000 1.599 32 N N 2.053 120.751 118.700 -0.003 0.000 2.697 32 N HA 0.120 4.860 4.740 -0.000 0.000 0.271 32 N C 0.317 175.824 175.510 -0.005 0.000 1.149 32 N CA -0.473 52.575 53.050 -0.003 0.000 0.939 32 N CB 1.311 39.795 38.487 -0.005 0.000 1.534 32 N HN -0.147 nan 8.380 nan 0.000 0.556 33 K N 0.210 120.608 120.400 -0.003 0.000 2.410 33 K HA 0.363 4.683 4.320 -0.000 0.000 0.204 33 K C 0.471 177.069 176.600 -0.003 0.000 1.268 33 K CA 0.698 56.983 56.287 -0.003 0.000 0.896 33 K CB 0.479 32.978 32.500 -0.002 0.000 1.401 33 K HN 0.482 nan 8.250 nan 0.000 0.479 34 L N 0.449 121.672 121.223 -0.000 0.000 2.319 34 L HA 0.654 4.994 4.340 -0.000 0.000 0.267 34 L C -0.677 176.195 176.870 0.003 0.000 1.011 34 L CA -0.649 54.192 54.840 0.002 0.000 0.818 34 L CB 1.293 43.355 42.059 0.006 0.000 1.316 34 L HN -0.058 nan 8.230 nan 0.000 0.432 35 E N 1.881 122.085 120.200 0.005 0.000 2.255 35 E HA 0.402 4.752 4.350 -0.000 0.000 0.245 35 E C -0.223 176.390 176.600 0.022 0.000 0.909 35 E CA -0.347 56.057 56.400 0.007 0.000 0.747 35 E CB 0.553 30.249 29.700 -0.006 0.000 1.215 35 E HN 0.705 nan 8.360 nan 0.000 0.424 36 L N 1.276 122.516 121.223 0.028 0.000 2.912 36 L HA 0.621 4.961 4.340 -0.000 0.000 0.240 36 L C 0.024 176.928 176.870 0.058 0.000 1.262 36 L CA -0.863 54.003 54.840 0.043 0.000 1.058 36 L CB 0.178 42.258 42.059 0.036 0.000 1.383 36 L HN 0.053 nan 8.230 nan 0.000 0.512 37 R N 2.221 122.754 120.500 0.054 0.000 2.267 37 R HA 0.240 4.580 4.340 -0.000 0.000 0.319 37 R C 0.241 176.605 176.300 0.107 0.000 1.067 37 R CA -0.052 56.087 56.100 0.065 0.000 0.936 37 R CB 0.598 30.919 30.300 0.035 0.000 1.006 37 R HN 0.271 nan 8.270 nan 0.000 0.452 38 K N 1.964 122.444 120.400 0.134 0.000 2.344 38 K HA -0.049 4.271 4.320 -0.000 0.000 0.260 38 K C -0.632 176.083 176.600 0.193 0.000 0.988 38 K CA 0.461 56.859 56.287 0.185 0.000 0.909 38 K CB 0.333 32.947 32.500 0.191 0.000 0.968 38 K HN 0.436 nan 8.250 nan 0.000 0.505 39 Y N -0.184 120.052 120.300 -0.107 0.000 3.129 39 Y HA 0.404 4.954 4.550 -0.000 0.000 0.266 39 Y C -1.483 174.042 175.900 -0.625 0.000 2.052 39 Y CA -1.211 56.645 58.100 -0.406 0.000 1.035 39 Y CB 1.180 39.146 38.460 -0.823 0.000 2.140 39 Y HN 0.660 nan 8.280 nan 0.000 0.420 40 C N 4.297 123.100 119.300 -0.830 0.000 2.817 40 C HA 0.684 5.144 4.460 -0.000 0.000 0.385 40 C C -2.928 171.924 174.990 -0.229 0.000 1.050 40 C CA -1.122 57.531 59.018 -0.608 0.000 1.245 40 C CB 0.238 27.523 27.740 -0.757 0.000 1.706 40 C HN 0.521 nan 8.230 nan 0.000 0.488 41 P HA 0.314 nan 4.420 nan 0.000 0.293 41 P C 0.397 177.856 177.300 0.265 0.000 1.304 41 P CA -0.331 62.887 63.100 0.196 0.000 0.767 41 P CB 0.672 32.489 31.700 0.196 0.000 1.247 42 W N -0.645 120.659 121.300 0.007 0.000 2.640 42 W HA 0.101 4.761 4.660 -0.000 0.000 0.271 42 W C -0.373 176.147 176.519 0.001 0.000 1.218 42 W CA -0.073 57.270 57.345 -0.004 0.000 1.382 42 W CB 0.219 29.679 29.460 -0.001 0.000 1.067 42 W HN 0.039 nan 8.180 nan 0.000 0.590 43 C N 3.478 122.819 119.300 0.069 0.000 2.576 43 C HA 0.330 4.790 4.460 -0.000 0.000 0.401 43 C C 0.642 175.609 174.990 -0.039 0.000 1.314 43 C CA -0.018 58.974 59.018 -0.044 0.000 1.855 43 C CB -0.712 27.029 27.740 0.002 0.000 2.537 43 C HN 0.441 nan 8.230 nan 0.000 0.578 44 R N 1.610 122.056 120.500 -0.089 0.000 3.819 44 R HA -0.153 4.187 4.340 -0.000 0.000 0.488 44 R C -0.817 175.464 176.300 -0.031 0.000 0.241 44 R CA 0.866 56.933 56.100 -0.056 0.000 1.530 44 R CB -0.357 29.935 30.300 -0.014 0.000 1.019 44 R HN 0.692 nan 8.270 nan 0.000 0.557 45 K N 1.111 121.524 120.400 0.023 0.000 2.588 45 K HA 0.297 4.617 4.320 -0.000 0.000 0.250 45 K C -1.402 175.303 176.600 0.174 0.000 0.972 45 K CA -0.448 55.888 56.287 0.080 0.000 0.821 45 K CB 1.513 34.053 32.500 0.066 0.000 1.249 45 K HN 0.713 nan 8.250 nan 0.000 0.442 46 H N 0.387 119.481 119.070 0.040 0.000 3.420 46 H HA -0.122 4.434 4.556 -0.000 0.000 0.334 46 H C -0.682 174.701 175.328 0.092 0.000 0.989 46 H CA 1.428 57.510 56.048 0.056 0.000 1.032 46 H CB -0.394 29.384 29.762 0.026 0.000 1.535 46 H HN 0.771 nan 8.280 nan 0.000 0.362 47 T N -0.964 113.700 114.554 0.183 0.000 2.900 47 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 47 T C 0.718 175.579 174.700 0.269 0.000 1.044 47 T CA -0.493 61.714 62.100 0.177 0.000 0.995 47 T CB 2.507 71.436 68.868 0.102 0.000 1.072 47 T HN 0.464 nan 8.240 nan 0.000 0.473 48 V N 0.403 120.430 119.914 0.189 0.000 2.901 48 V HA 0.394 4.514 4.120 -0.000 0.000 0.307 48 V C -0.592 175.633 176.094 0.218 0.000 1.084 48 V CA -0.157 62.269 62.300 0.210 0.000 1.184 48 V CB -0.580 31.313 31.823 0.115 0.000 0.941 48 V HN 1.007 nan 8.190 nan 0.000 0.493 49 H N 3.108 122.217 119.070 0.065 0.000 2.800 49 H HA 0.596 5.152 4.556 -0.000 0.000 0.322 49 H C 0.031 175.371 175.328 0.020 0.000 0.979 49 H CA -0.544 55.532 56.048 0.046 0.000 1.277 49 H CB 0.883 30.664 29.762 0.033 0.000 1.484 49 H HN 0.628 nan 8.280 nan 0.000 0.512 50 R N 1.639 122.176 120.500 0.062 0.000 2.615 50 R HA 0.055 4.395 4.340 -0.000 0.000 0.270 50 R C 1.425 177.751 176.300 0.044 0.000 1.081 50 R CA -0.191 55.935 56.100 0.043 0.000 1.154 50 R CB 0.895 31.207 30.300 0.020 0.000 1.063 50 R HN 0.840 nan 8.270 nan 0.000 0.519 51 E N 1.456 121.671 120.200 0.024 0.000 1.995 51 E HA -0.155 4.195 4.350 -0.000 0.000 0.207 51 E C -0.018 176.587 176.600 0.009 0.000 1.016 51 E CA 1.701 58.106 56.400 0.008 0.000 0.865 51 E CB -0.016 29.682 29.700 -0.003 0.000 0.797 51 E HN 0.280 nan 8.360 nan 0.000 0.491 52 V N 0.000 119.916 119.914 0.004 0.000 0.000 52 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 52 V CA 0.000 62.302 62.300 0.004 0.000 0.000 52 V CB 0.000 31.844 31.823 0.034 0.000 0.000 52 V HN 0.000 nan 8.190 nan 0.000 0.000