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 2wh4_1_6 DATA FIRST_RESID 9 DATA SEQUENCE LLLECTECKR RNYATEKNKR NTPNKLELRK YCPWCRKHTV HREVK 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 0.000 176.862 176.870 -0.013 0.000 1.165 9 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 9 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 10 L N 4.952 126.166 121.223 -0.014 0.000 2.289 10 L HA 0.563 4.903 4.340 -0.000 0.000 0.285 10 L C -0.218 176.645 176.870 -0.013 0.000 1.049 10 L CA -0.441 54.388 54.840 -0.018 0.000 0.804 10 L CB 1.121 43.166 42.059 -0.024 0.000 1.195 10 L HN 0.436 nan 8.230 nan 0.000 0.428 11 L N 2.686 123.902 121.223 -0.012 0.000 2.271 11 L HA 0.657 4.997 4.340 -0.000 0.000 0.265 11 L C 0.083 176.961 176.870 0.014 0.000 1.013 11 L CA -0.577 54.266 54.840 0.004 0.000 0.820 11 L CB 1.921 43.981 42.059 0.001 0.000 1.352 11 L HN 0.583 nan 8.230 nan 0.000 0.443 12 E N 0.095 120.333 120.200 0.064 0.000 2.278 12 E HA 0.305 4.655 4.350 -0.000 0.000 0.272 12 E C -1.582 175.140 176.600 0.203 0.000 0.890 12 E CA -0.429 56.062 56.400 0.151 0.000 0.770 12 E CB 1.727 31.532 29.700 0.175 0.000 1.212 12 E HN 0.355 nan 8.360 nan 0.000 0.415 13 C N 2.080 121.484 119.300 0.174 0.000 2.325 13 C HA 0.502 4.962 4.460 -0.000 0.000 0.347 13 C C 0.762 175.883 174.990 0.218 0.000 1.263 13 C CA -0.162 58.950 59.018 0.156 0.000 1.806 13 C CB 0.462 28.206 27.740 0.007 0.000 2.405 13 C HN 0.681 nan 8.230 nan 0.000 0.537 14 T N 1.644 116.253 114.554 0.092 0.000 2.794 14 T HA 0.192 4.542 4.350 -0.000 0.000 0.280 14 T C 0.498 175.030 174.700 -0.280 0.000 0.987 14 T CA -0.288 61.724 62.100 -0.147 0.000 0.993 14 T CB 0.656 69.404 68.868 -0.201 0.000 0.939 14 T HN 0.835 nan 8.240 nan 0.000 0.449 15 E N 3.662 123.614 120.200 -0.412 0.000 2.902 15 E HA 0.013 4.363 4.350 -0.000 0.000 0.231 15 E C 0.519 176.922 176.600 -0.328 0.000 1.422 15 E CA -0.428 55.616 56.400 -0.593 0.000 1.418 15 E CB -1.564 27.973 29.700 -0.273 0.000 1.323 15 E HN 0.905 nan 8.360 nan 0.000 0.428 16 C N 0.869 120.017 119.300 -0.253 0.000 1.783 16 C HA -0.175 4.285 4.460 -0.000 0.000 0.349 16 C C 0.863 175.789 174.990 -0.106 0.000 1.284 16 C CA 0.483 59.420 59.018 -0.135 0.000 2.570 16 C CB -1.288 26.395 27.740 -0.094 0.000 2.524 16 C HN 0.768 nan 8.230 nan 0.000 0.206 17 K N 1.787 122.134 120.400 -0.088 0.000 3.097 17 K HA -0.110 4.210 4.320 -0.000 0.000 0.382 17 K C 1.077 177.639 176.600 -0.063 0.000 1.344 17 K CA 1.122 57.369 56.287 -0.067 0.000 1.765 17 K CB -0.859 31.599 32.500 -0.070 0.000 1.430 17 K HN 0.769 nan 8.250 nan 0.000 0.336 18 R N 1.315 121.768 120.500 -0.078 0.000 1.364 18 R HA 0.384 4.724 4.340 -0.000 0.000 0.097 18 R C 1.781 178.042 176.300 -0.065 0.000 0.962 18 R CA -0.010 56.056 56.100 -0.056 0.000 1.960 18 R CB -0.292 29.977 30.300 -0.052 0.000 1.053 18 R HN 0.276 nan 8.270 nan 0.000 0.714 19 R N 0.975 121.450 120.500 -0.042 0.000 2.081 19 R HA 0.171 4.510 4.340 -0.000 0.000 0.158 19 R C 0.395 176.501 176.300 -0.323 0.000 1.886 19 R CA 0.225 56.242 56.100 -0.137 0.000 1.479 19 R CB -1.699 28.613 30.300 0.021 0.000 1.254 19 R HN 0.850 nan 8.270 nan 0.000 0.475 20 N N -0.977 117.671 118.700 -0.086 0.000 5.854 20 N HA -0.299 4.441 4.740 -0.000 0.000 0.383 20 N C -1.419 173.831 175.510 -0.432 0.000 0.976 20 N CA 1.341 54.375 53.050 -0.026 0.000 2.370 20 N CB -0.142 38.463 38.487 0.197 0.000 0.631 20 N HN 0.400 nan 8.380 nan 0.000 0.668 21 Y N -2.248 118.157 120.300 0.174 0.000 2.750 21 Y HA 0.565 5.115 4.550 -0.000 0.000 0.335 21 Y C 0.327 176.311 175.900 0.140 0.000 1.252 21 Y CA -0.025 58.154 58.100 0.133 0.000 1.064 21 Y CB 1.304 39.790 38.460 0.043 0.000 1.321 21 Y HN 0.684 nan 8.280 nan 0.000 0.451 22 A N -0.551 122.394 122.820 0.208 0.000 2.604 22 A HA 0.377 4.697 4.320 -0.000 0.000 0.157 22 A C 0.139 177.690 177.584 -0.056 0.000 1.680 22 A CA 0.446 52.487 52.037 0.006 0.000 1.227 22 A CB -0.566 18.198 19.000 -0.394 0.000 1.493 22 A HN 1.595 nan 8.150 nan 0.000 0.453 23 T N -0.657 113.891 114.554 -0.009 0.000 0.557 23 T HA -0.029 4.321 4.350 -0.000 0.000 0.772 23 T C -0.520 174.141 174.700 -0.064 0.000 0.992 23 T CA 1.311 63.392 62.100 -0.031 0.000 4.067 23 T CB -0.873 67.975 68.868 -0.033 0.000 2.297 23 T HN 0.785 nan 8.240 nan 0.000 0.397 24 E N 2.752 122.922 120.200 -0.051 0.000 2.359 24 E HA 0.659 5.009 4.350 -0.000 0.000 0.223 24 E C -0.564 176.014 176.600 -0.036 0.000 0.877 24 E CA -1.019 55.348 56.400 -0.055 0.000 0.887 24 E CB 1.138 30.795 29.700 -0.072 0.000 1.890 24 E HN 0.793 nan 8.360 nan 0.000 0.419 25 K N 0.806 121.186 120.400 -0.033 0.000 2.601 25 K HA 0.475 4.795 4.320 -0.000 0.000 0.249 25 K C -0.913 175.676 176.600 -0.019 0.000 0.966 25 K CA -0.592 55.681 56.287 -0.023 0.000 0.827 25 K CB 1.550 34.036 32.500 -0.022 0.000 1.178 25 K HN 0.147 nan 8.250 nan 0.000 0.437 26 N N 1.255 119.948 118.700 -0.013 0.000 2.472 26 N HA 0.303 5.043 4.740 -0.000 0.000 0.289 26 N C -0.265 175.241 175.510 -0.008 0.000 1.156 26 N CA -0.570 52.474 53.050 -0.009 0.000 0.940 26 N CB 0.958 39.442 38.487 -0.004 0.000 1.200 26 N HN 0.289 nan 8.380 nan 0.000 0.511 27 K N 1.951 122.347 120.400 -0.006 0.000 2.593 27 K HA 0.267 4.587 4.320 -0.000 0.000 0.208 27 K C 0.637 177.235 176.600 -0.003 0.000 1.051 27 K CA -0.307 55.977 56.287 -0.005 0.000 1.111 27 K CB 0.192 32.689 32.500 -0.005 0.000 0.849 27 K HN 0.516 nan 8.250 nan 0.000 0.479 28 R N 0.683 121.181 120.500 -0.002 0.000 3.570 28 R HA -0.355 3.985 4.340 -0.000 0.000 0.400 28 R C 1.320 177.620 176.300 0.000 0.000 0.601 28 R CA 2.513 58.612 56.100 -0.000 0.000 0.561 28 R CB -1.178 29.121 30.300 -0.001 0.000 0.620 28 R HN 0.325 nan 8.270 nan 0.000 0.312 29 N N 0.528 119.228 118.700 -0.000 0.000 2.006 29 N HA -0.077 4.663 4.740 -0.000 0.000 0.196 29 N C 0.401 175.911 175.510 0.000 0.000 1.057 29 N CA 1.762 54.812 53.050 -0.000 0.000 0.853 29 N CB -0.927 37.559 38.487 -0.000 0.000 1.051 29 N HN 0.484 nan 8.380 nan 0.000 0.423 30 T N 2.743 117.297 114.554 -0.001 0.000 2.923 30 T HA -0.009 4.341 4.350 -0.000 0.000 0.309 30 T C -2.380 172.320 174.700 -0.000 0.000 1.059 30 T CA -0.683 61.416 62.100 -0.001 0.000 1.133 30 T CB -0.229 68.638 68.868 -0.002 0.000 1.053 30 T HN 0.127 nan 8.240 nan 0.000 0.530 31 P HA -0.169 nan 4.420 nan 0.000 0.044 31 P C -0.404 176.897 177.300 0.001 0.000 0.521 31 P CA 0.979 64.080 63.100 0.001 0.000 1.057 31 P CB -0.418 31.283 31.700 0.001 0.000 1.807 32 N N 1.935 120.637 118.700 0.002 0.000 2.446 32 N HA 0.555 5.295 4.740 -0.000 0.000 0.272 32 N C -1.627 173.885 175.510 0.004 0.000 1.127 32 N CA -0.668 52.384 53.050 0.003 0.000 0.896 32 N CB 1.350 39.838 38.487 0.001 0.000 1.658 32 N HN -0.208 nan 8.380 nan 0.000 0.483 33 K N 3.081 123.485 120.400 0.006 0.000 2.259 33 K HA 0.192 4.512 4.320 -0.000 0.000 0.514 33 K C -1.502 175.103 176.600 0.009 0.000 1.592 33 K CA -0.291 56.000 56.287 0.007 0.000 1.204 33 K CB -0.845 31.659 32.500 0.006 0.000 1.677 33 K HN 0.812 nan 8.250 nan 0.000 0.434 34 L N 0.143 121.373 121.223 0.011 0.000 0.622 34 L HA -0.177 4.163 4.340 -0.000 0.000 0.356 34 L C -0.694 176.185 176.870 0.015 0.000 0.938 34 L CA 0.259 55.107 54.840 0.014 0.000 1.223 34 L CB -0.431 41.636 42.059 0.014 0.000 0.077 34 L HN 0.736 nan 8.230 nan 0.000 0.097 35 E N 1.181 121.393 120.200 0.020 0.000 3.575 35 E HA 0.543 4.893 4.350 -0.000 0.000 0.390 35 E C -1.863 174.757 176.600 0.033 0.000 1.009 35 E CA -0.374 56.039 56.400 0.021 0.000 0.750 35 E CB 0.723 30.433 29.700 0.016 0.000 1.339 35 E HN 0.655 nan 8.360 nan 0.000 0.475 36 L N 1.951 123.196 121.223 0.036 0.000 2.455 36 L HA 0.884 5.224 4.340 -0.000 0.000 0.264 36 L C -0.823 176.083 176.870 0.060 0.000 0.968 36 L CA -1.073 53.801 54.840 0.058 0.000 0.827 36 L CB 2.154 44.246 42.059 0.055 0.000 1.317 36 L HN 0.536 nan 8.230 nan 0.000 0.407 37 R N 1.173 121.725 120.500 0.086 0.000 2.536 37 R HA 0.406 4.746 4.340 -0.000 0.000 0.269 37 R C -1.355 175.023 176.300 0.130 0.000 1.113 37 R CA -1.019 55.129 56.100 0.079 0.000 0.948 37 R CB 1.804 32.121 30.300 0.027 0.000 1.237 37 R HN 0.690 nan 8.270 nan 0.000 0.441 38 K N 2.004 122.492 120.400 0.147 0.000 2.569 38 K HA -0.095 4.225 4.320 -0.000 0.000 0.280 38 K C -1.376 175.333 176.600 0.183 0.000 0.984 38 K CA 0.856 57.263 56.287 0.200 0.000 1.064 38 K CB 0.254 32.873 32.500 0.198 0.000 0.866 38 K HN 0.632 nan 8.250 nan 0.000 0.492 39 Y N 3.256 123.510 120.300 -0.076 0.000 2.465 39 Y HA 0.178 4.728 4.550 -0.000 0.000 0.323 39 Y C -1.260 174.406 175.900 -0.389 0.000 1.191 39 Y CA -1.304 56.575 58.100 -0.369 0.000 1.082 39 Y CB 0.516 38.577 38.460 -0.666 0.000 1.334 39 Y HN 0.764 nan 8.280 nan 0.000 0.449 40 C N 9.757 128.327 119.300 -1.216 0.000 2.593 40 C HA 0.675 5.135 4.460 -0.000 0.000 0.409 40 C C -1.908 172.607 174.990 -0.792 0.000 1.304 40 C CA -0.984 57.492 59.018 -0.903 0.000 2.007 40 C CB 0.029 27.365 27.740 -0.673 0.000 2.614 40 C HN 0.778 nan 8.230 nan 0.000 0.585 41 P HA 0.424 nan 4.420 nan 0.000 0.330 41 P C -0.322 177.063 177.300 0.142 0.000 1.323 41 P CA 0.197 63.301 63.100 0.007 0.000 0.828 41 P CB 0.522 32.317 31.700 0.159 0.000 2.009 42 W N -0.225 121.042 121.300 -0.055 0.000 2.407 42 W HA 0.447 5.106 4.660 -0.000 0.000 0.370 42 W C -1.105 175.400 176.519 -0.024 0.000 0.928 42 W CA -0.893 56.433 57.345 -0.032 0.000 2.005 42 W CB -1.186 28.270 29.460 -0.007 0.000 1.171 42 W HN 0.190 nan 8.180 nan 0.000 0.572 43 C N 1.199 120.439 119.300 -0.101 0.000 3.384 43 C HA 0.592 5.052 4.460 -0.000 0.000 0.294 43 C C 0.917 175.837 174.990 -0.117 0.000 1.062 43 C CA -0.768 58.111 59.018 -0.231 0.000 1.325 43 C CB 0.112 27.589 27.740 -0.438 0.000 1.793 43 C HN 0.417 nan 8.230 nan 0.000 0.563 44 R N 0.286 120.746 120.500 -0.067 0.000 3.415 44 R HA -0.131 4.209 4.340 -0.000 0.000 0.433 44 R C 0.011 176.316 176.300 0.008 0.000 0.524 44 R CA 1.688 57.768 56.100 -0.033 0.000 1.484 44 R CB -1.513 28.760 30.300 -0.045 0.000 2.053 44 R HN 0.964 nan 8.270 nan 0.000 0.346 45 K N -0.112 120.297 120.400 0.015 0.000 6.128 45 K HA -0.140 4.180 4.320 -0.000 0.000 0.646 45 K C -0.633 176.055 176.600 0.148 0.000 2.516 45 K CA 1.193 57.520 56.287 0.066 0.000 1.948 45 K CB -1.102 31.474 32.500 0.127 0.000 2.706 45 K HN 0.535 nan 8.250 nan 0.000 0.158 46 H N -1.775 117.285 119.070 -0.017 0.000 3.074 46 H HA -0.137 4.419 4.556 -0.000 0.000 0.321 46 H C 0.106 175.474 175.328 0.068 0.000 0.981 46 H CA 1.618 57.682 56.048 0.027 0.000 1.019 46 H CB -0.833 28.938 29.762 0.016 0.000 1.593 46 H HN 0.689 nan 8.280 nan 0.000 0.355 47 T N -0.002 114.660 114.554 0.180 0.000 2.797 47 T HA 0.515 4.865 4.350 -0.000 0.000 0.267 47 T C 1.513 176.359 174.700 0.244 0.000 0.986 47 T CA -0.200 61.975 62.100 0.125 0.000 0.999 47 T CB 1.365 70.201 68.868 -0.052 0.000 1.508 47 T HN 0.398 nan 8.240 nan 0.000 0.595 48 V N -1.464 118.548 119.914 0.162 0.000 2.911 48 V HA 0.359 4.479 4.120 -0.000 0.000 0.237 48 V C -0.391 175.940 176.094 0.396 0.000 1.156 48 V CA 0.686 63.139 62.300 0.255 0.000 1.180 48 V CB -1.117 30.771 31.823 0.109 0.000 0.932 48 V HN 0.978 nan 8.190 nan 0.000 0.483 49 H N 0.387 119.488 119.070 0.052 0.000 4.681 49 H HA 0.014 4.570 4.556 -0.000 0.000 0.273 49 H C 0.298 175.637 175.328 0.018 0.000 0.577 49 H CA 0.692 56.763 56.048 0.039 0.000 0.730 49 H CB -0.464 29.338 29.762 0.067 0.000 0.982 49 H HN 0.513 nan 8.280 nan 0.000 0.312 50 R N 2.034 122.597 120.500 0.105 0.000 2.624 50 R HA 0.553 4.893 4.340 -0.000 0.000 0.104 50 R C 0.356 176.697 176.300 0.068 0.000 1.178 50 R CA -0.235 55.905 56.100 0.066 0.000 0.986 50 R CB 0.268 30.589 30.300 0.035 0.000 0.855 50 R HN 0.729 nan 8.270 nan 0.000 0.386 51 E N -0.404 119.833 120.200 0.062 0.000 4.039 51 E HA 0.544 4.894 4.350 -0.000 0.000 0.144 51 E C -0.979 175.680 176.600 0.097 0.000 1.036 51 E CA -0.849 55.593 56.400 0.070 0.000 0.882 51 E CB 1.505 31.232 29.700 0.045 0.000 1.874 51 E HN 0.044 nan 8.360 nan 0.000 0.392 52 V N -0.911 119.049 119.914 0.076 0.000 3.087 52 V HA 0.309 4.429 4.120 -0.000 0.000 0.450 52 V C -0.892 175.236 176.094 0.058 0.000 0.724 52 V CA 0.041 62.388 62.300 0.079 0.000 1.936 52 V CB -0.428 31.472 31.823 0.128 0.000 2.397 52 V HN 0.989 nan 8.190 nan 0.000 0.480 53 K N 0.000 120.421 120.400 0.035 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 nan 56.287 nan 0.000 0.838 53 K CB 0.000 nan 32.500 nan 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543