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 3i8i_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 -0.011 0.000 0.813 9 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 10 L N 5.417 126.633 121.223 -0.012 0.000 2.363 10 L HA 0.392 4.732 4.340 0.000 0.000 0.286 10 L C -0.272 176.587 176.870 -0.018 0.000 1.106 10 L CA 0.355 55.187 54.840 -0.013 0.000 0.859 10 L CB 0.594 42.648 42.059 -0.008 0.000 1.223 10 L HN 0.334 nan 8.230 nan 0.000 0.446 11 L N 3.767 124.976 121.223 -0.023 0.000 2.322 11 L HA 0.635 4.975 4.340 0.000 0.000 0.269 11 L C 0.117 176.968 176.870 -0.033 0.000 1.012 11 L CA -0.571 54.249 54.840 -0.034 0.000 0.815 11 L CB 1.939 43.974 42.059 -0.039 0.000 1.295 11 L HN 0.531 nan 8.230 nan 0.000 0.438 12 E N 0.458 120.629 120.200 -0.047 0.000 2.266 12 E HA 0.402 4.752 4.350 0.000 0.000 0.268 12 E C -1.013 175.555 176.600 -0.054 0.000 0.879 12 E CA -0.497 55.887 56.400 -0.028 0.000 0.762 12 E CB 1.751 31.455 29.700 0.007 0.000 1.199 12 E HN 0.362 nan 8.360 nan 0.000 0.422 13 C N 0.625 119.926 119.300 0.003 0.000 2.517 13 C HA 0.807 5.267 4.460 0.000 0.000 0.357 13 C C 0.553 175.545 174.990 0.003 0.000 1.485 13 C CA -0.043 58.982 59.018 0.011 0.000 2.148 13 C CB 1.155 28.952 27.740 0.095 0.000 2.019 13 C HN 0.847 nan 8.230 nan 0.000 0.576 14 T N -0.252 114.254 114.554 -0.079 0.000 3.579 14 T HA 0.188 4.538 4.350 0.000 0.000 0.360 14 T C -0.321 174.182 174.700 -0.328 0.000 1.285 14 T CA -0.443 61.578 62.100 -0.130 0.000 1.127 14 T CB 0.836 69.677 68.868 -0.045 0.000 1.244 14 T HN 0.856 nan 8.240 nan 0.000 0.476 15 E N 1.862 121.695 120.200 -0.612 0.000 4.479 15 E HA -0.029 4.321 4.350 0.000 0.000 0.582 15 E C 1.204 177.702 176.600 -0.170 0.000 0.647 15 E CA 1.297 57.397 56.400 -0.500 0.000 3.960 15 E CB -0.128 29.281 29.700 -0.485 0.000 2.109 15 E HN 0.682 nan 8.360 nan 0.000 0.296 16 C N -0.669 118.564 119.300 -0.111 0.000 2.964 16 C HA 0.366 4.826 4.460 0.000 0.000 0.358 16 C C 0.300 175.269 174.990 -0.036 0.000 1.289 16 C CA 0.589 59.576 59.018 -0.051 0.000 1.856 16 C CB -0.650 27.071 27.740 -0.032 0.000 2.488 16 C HN 0.623 nan 8.230 nan 0.000 0.604 17 K N -1.829 118.541 120.400 -0.049 0.000 3.417 17 K HA 0.273 4.593 4.320 0.000 0.000 0.375 17 K C 0.005 176.583 176.600 -0.037 0.000 1.013 17 K CA -0.482 55.790 56.287 -0.026 0.000 0.769 17 K CB -0.327 32.164 32.500 -0.015 0.000 1.443 17 K HN -0.284 nan 8.250 nan 0.000 0.474 18 R N 0.024 120.512 120.500 -0.021 0.000 3.922 18 R HA -0.117 4.223 4.340 0.000 0.000 0.447 18 R C -0.669 175.622 176.300 -0.016 0.000 1.035 18 R CA 1.486 57.576 56.100 -0.017 0.000 1.289 18 R CB -1.716 28.571 30.300 -0.022 0.000 1.906 18 R HN 0.867 nan 8.270 nan 0.000 0.540 19 R N 0.687 121.177 120.500 -0.018 0.000 3.593 19 R HA -0.235 4.105 4.340 0.000 0.000 0.104 19 R C 1.148 177.421 176.300 -0.044 0.000 0.919 19 R CA 1.793 57.880 56.100 -0.022 0.000 0.706 19 R CB -0.158 30.110 30.300 -0.054 0.000 1.374 19 R HN 0.756 nan 8.270 nan 0.000 0.191 20 N N 1.724 120.408 118.700 -0.027 0.000 2.996 20 N HA 0.031 4.771 4.740 0.000 0.000 0.319 20 N C -0.642 174.890 175.510 0.035 0.000 1.045 20 N CA 0.335 53.421 53.050 0.061 0.000 1.512 20 N CB 0.763 39.506 38.487 0.426 0.000 0.896 20 N HN 0.672 nan 8.380 nan 0.000 1.366 21 Y N 0.730 121.118 120.300 0.148 0.000 2.931 21 Y HA -0.006 4.544 4.550 0.000 0.000 0.040 21 Y C -0.719 175.281 175.900 0.167 0.000 2.410 21 Y CA -0.252 57.907 58.100 0.098 0.000 1.157 21 Y CB -1.002 37.486 38.460 0.045 0.000 1.878 21 Y HN 0.609 nan 8.280 nan 0.000 0.276 22 A N 3.179 126.251 122.820 0.420 0.000 2.922 22 A HA 0.415 4.735 4.320 0.000 0.000 0.298 22 A C 0.846 178.527 177.584 0.161 0.000 1.588 22 A CA 0.330 52.611 52.037 0.407 0.000 1.288 22 A CB -0.331 19.197 19.000 0.880 0.000 1.130 22 A HN 0.633 nan 8.150 nan 0.000 0.557 23 T N -0.290 114.312 114.554 0.080 0.000 2.898 23 T HA 0.183 4.533 4.350 0.000 0.000 0.331 23 T C 0.225 174.906 174.700 -0.031 0.000 1.085 23 T CA 0.511 62.621 62.100 0.017 0.000 1.129 23 T CB 1.086 69.959 68.868 0.007 0.000 1.054 23 T HN 0.650 nan 8.240 nan 0.000 0.540 24 E N 0.579 120.755 120.200 -0.039 0.000 3.240 24 E HA 0.449 4.799 4.350 0.000 0.000 0.103 24 E C -1.149 175.430 176.600 -0.035 0.000 1.246 24 E CA -0.646 55.721 56.400 -0.056 0.000 0.790 24 E CB 1.126 30.775 29.700 -0.085 0.000 2.027 24 E HN 0.787 nan 8.360 nan 0.000 0.511 25 K N 1.510 121.891 120.400 -0.032 0.000 2.535 25 K HA 0.197 4.517 4.320 0.000 0.000 0.310 25 K C -1.471 175.118 176.600 -0.018 0.000 1.178 25 K CA -0.245 56.029 56.287 -0.021 0.000 1.052 25 K CB 0.575 33.066 32.500 -0.015 0.000 1.364 25 K HN 0.335 nan 8.250 nan 0.000 0.475 26 N N 2.463 121.153 118.700 -0.017 0.000 2.448 26 N HA 0.403 5.143 4.740 0.000 0.000 0.274 26 N C -0.654 174.851 175.510 -0.009 0.000 1.239 26 N CA -0.155 52.888 53.050 -0.013 0.000 0.982 26 N CB 1.126 39.603 38.487 -0.015 0.000 1.199 26 N HN 0.637 nan 8.380 nan 0.000 0.576 27 K N -0.430 119.966 120.400 -0.007 0.000 3.118 27 K HA 0.248 4.568 4.320 0.000 0.000 0.157 27 K C -1.108 175.490 176.600 -0.004 0.000 1.043 27 K CA -0.307 55.977 56.287 -0.005 0.000 1.073 27 K CB 0.270 32.768 32.500 -0.003 0.000 0.685 27 K HN 0.425 nan 8.250 nan 0.000 0.390 28 R N -0.327 120.170 120.500 -0.004 0.000 2.781 28 R HA 0.251 4.591 4.340 0.000 0.000 0.269 28 R C -0.105 176.192 176.300 -0.004 0.000 1.025 28 R CA -0.785 55.313 56.100 -0.003 0.000 0.914 28 R CB 0.924 31.223 30.300 -0.002 0.000 1.236 28 R HN 0.122 nan 8.270 nan 0.000 0.465 29 N N -1.378 117.320 118.700 -0.003 0.000 2.235 29 N HA 0.049 4.789 4.740 0.000 0.000 0.209 29 N C -0.530 174.979 175.510 -0.002 0.000 1.122 29 N CA -0.238 52.810 53.050 -0.003 0.000 0.845 29 N CB 0.984 39.469 38.487 -0.002 0.000 1.004 29 N HN 0.498 nan 8.380 nan 0.000 0.499 30 T N -0.048 114.504 114.554 -0.002 0.000 4.033 30 T HA 0.124 4.474 4.350 0.000 0.000 0.253 30 T C -2.946 171.754 174.700 0.000 0.000 0.614 30 T CA -0.919 61.181 62.100 -0.001 0.000 0.886 30 T CB -0.161 68.707 68.868 -0.000 0.000 1.286 30 T HN -0.153 nan 8.240 nan 0.000 0.479 31 P HA 0.067 nan 4.420 nan 0.000 0.279 31 P C 0.543 177.841 177.300 -0.003 0.000 1.322 31 P CA 1.536 64.635 63.100 -0.001 0.000 0.923 31 P CB 0.278 31.978 31.700 -0.001 0.000 0.886 32 N N -5.996 112.702 118.700 -0.005 0.000 2.460 32 N HA -0.075 4.665 4.740 0.000 0.000 0.321 32 N C -0.148 175.357 175.510 -0.007 0.000 1.630 32 N CA 0.031 53.077 53.050 -0.007 0.000 3.228 32 N CB -1.095 37.389 38.487 -0.006 0.000 1.565 32 N HN 0.108 nan 8.380 nan 0.000 1.135 33 K N 1.299 121.697 120.400 -0.005 0.000 2.168 33 K HA 0.169 4.489 4.320 0.000 0.000 0.244 33 K C 0.818 177.414 176.600 -0.006 0.000 1.065 33 K CA 0.207 56.492 56.287 -0.004 0.000 0.808 33 K CB 0.121 32.621 32.500 -0.001 0.000 1.080 33 K HN 0.362 nan 8.250 nan 0.000 0.526 34 L N 1.041 122.261 121.223 -0.005 0.000 3.461 34 L HA 0.058 4.398 4.340 0.000 0.000 0.246 34 L C -0.700 176.166 176.870 -0.007 0.000 1.454 34 L CA 0.781 55.616 54.840 -0.008 0.000 1.091 34 L CB -2.296 39.760 42.059 -0.006 0.000 1.512 34 L HN 0.553 nan 8.230 nan 0.000 0.444 35 E N 1.935 122.130 120.200 -0.008 0.000 3.212 35 E HA -0.070 4.280 4.350 0.000 0.000 0.266 35 E C 0.015 176.613 176.600 -0.002 0.000 0.836 35 E CA 0.421 56.817 56.400 -0.007 0.000 1.012 35 E CB -0.427 29.264 29.700 -0.015 0.000 0.777 35 E HN 0.693 nan 8.360 nan 0.000 0.505 36 L N 1.185 122.414 121.223 0.010 0.000 2.424 36 L HA 0.778 5.118 4.340 0.000 0.000 0.258 36 L C -0.918 175.978 176.870 0.042 0.000 0.995 36 L CA -1.099 53.755 54.840 0.024 0.000 0.821 36 L CB 2.104 44.176 42.059 0.022 0.000 1.383 36 L HN 0.151 nan 8.230 nan 0.000 0.410 37 R N 1.614 122.155 120.500 0.069 0.000 2.781 37 R HA 0.453 4.793 4.340 0.000 0.000 0.269 37 R C -1.734 174.642 176.300 0.127 0.000 1.025 37 R CA -0.791 55.368 56.100 0.097 0.000 0.914 37 R CB 1.582 31.956 30.300 0.124 0.000 1.236 37 R HN 0.716 nan 8.270 nan 0.000 0.465 38 K N 1.375 121.844 120.400 0.115 0.000 2.299 38 K HA 0.372 4.692 4.320 0.000 0.000 0.268 38 K C -1.177 175.429 176.600 0.011 0.000 1.075 38 K CA -0.277 56.054 56.287 0.074 0.000 0.936 38 K CB 0.617 33.144 32.500 0.044 0.000 1.228 38 K HN 0.351 nan 8.250 nan 0.000 0.454 39 Y N 1.809 121.946 120.300 -0.272 0.000 2.612 39 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 39 Y C -0.208 175.230 175.900 -0.770 0.000 1.227 39 Y CA -1.563 56.208 58.100 -0.548 0.000 1.356 39 Y CB 1.376 39.390 38.460 -0.744 0.000 1.534 39 Y HN 0.787 nan 8.280 nan 0.000 0.576 40 C N 5.966 124.766 119.300 -0.834 0.000 2.264 40 C HA 0.555 5.015 4.460 0.000 0.000 0.324 40 C C -2.688 171.969 174.990 -0.554 0.000 1.267 40 C CA -2.494 56.094 59.018 -0.717 0.000 1.618 40 C CB -0.185 27.174 27.740 -0.635 0.000 2.278 40 C HN 0.421 nan 8.230 nan 0.000 0.499 41 P HA 0.147 nan 4.420 nan 0.000 0.276 41 P C -0.384 176.611 177.300 -0.509 0.000 1.264 41 P CA 0.188 62.910 63.100 -0.630 0.000 0.769 41 P CB 0.303 31.839 31.700 -0.273 0.000 0.840 42 W N 4.028 125.399 121.300 0.119 0.000 2.290 42 W HA 0.349 5.009 4.660 -0.000 0.000 0.408 42 W C 0.300 176.855 176.519 0.061 0.000 0.966 42 W CA -0.676 56.716 57.345 0.077 0.000 1.579 42 W CB -0.852 28.655 29.460 0.078 0.000 1.662 42 W HN 0.583 nan 8.180 nan 0.000 0.341 43 C N 1.058 120.433 119.300 0.124 0.000 4.312 43 C HA 0.020 4.480 4.460 0.000 0.000 0.385 43 C C 0.951 175.961 174.990 0.035 0.000 2.951 43 C CA -0.123 58.947 59.018 0.087 0.000 1.604 43 C CB -1.358 26.434 27.740 0.087 0.000 2.010 43 C HN 0.782 nan 8.230 nan 0.000 0.346 44 R N -0.423 120.092 120.500 0.025 0.000 3.602 44 R HA 0.284 4.624 4.340 0.000 0.000 0.030 44 R C -0.903 175.411 176.300 0.024 0.000 0.816 44 R CA 0.021 56.130 56.100 0.015 0.000 2.885 44 R CB -0.607 29.690 30.300 -0.005 0.000 1.029 44 R HN 0.309 nan 8.270 nan 0.000 0.515 45 K N 1.396 121.799 120.400 0.005 0.000 9.987 45 K HA -0.011 4.309 4.320 0.000 0.000 1.133 45 K C -1.617 175.027 176.600 0.074 0.000 1.408 45 K CA 0.116 56.431 56.287 0.046 0.000 0.795 45 K CB -0.547 32.014 32.500 0.102 0.000 1.501 45 K HN 0.565 nan 8.250 nan 0.000 0.438 46 H N -0.365 118.649 119.070 -0.093 0.000 2.601 46 H HA -0.174 4.382 4.556 0.000 0.000 0.279 46 H C 0.556 175.847 175.328 -0.061 0.000 0.776 46 H CA 1.866 57.856 56.048 -0.097 0.000 0.902 46 H CB -0.343 29.368 29.762 -0.086 0.000 1.513 46 H HN 0.664 nan 8.280 nan 0.000 0.282 47 T N 0.889 115.414 114.554 -0.048 0.000 2.232 47 T HA 0.484 4.834 4.350 0.000 0.000 0.164 47 T C 1.052 175.777 174.700 0.042 0.000 0.764 47 T CA 0.332 62.442 62.100 0.017 0.000 0.938 47 T CB 0.673 69.558 68.868 0.029 0.000 2.863 47 T HN 0.217 nan 8.240 nan 0.000 0.384 48 V N -1.062 118.927 119.914 0.124 0.000 4.178 48 V HA 0.384 4.504 4.120 0.000 0.000 0.173 48 V C -1.153 175.103 176.094 0.269 0.000 1.265 48 V CA -0.176 62.204 62.300 0.132 0.000 1.269 48 V CB -0.357 31.514 31.823 0.080 0.000 1.466 48 V HN 0.855 nan 8.190 nan 0.000 0.573 49 H N 0.966 120.031 119.070 -0.008 0.000 4.335 49 H HA -0.019 4.537 4.556 0.000 0.000 0.315 49 H C -0.193 175.133 175.328 -0.003 0.000 0.749 49 H CA 0.133 56.182 56.048 0.001 0.000 0.894 49 H CB -0.382 29.404 29.762 0.041 0.000 1.190 49 H HN 0.476 nan 8.280 nan 0.000 0.331 50 R N 1.664 122.182 120.500 0.029 0.000 2.892 50 R HA 0.400 4.740 4.340 0.000 0.000 0.265 50 R C -0.048 176.227 176.300 -0.042 0.000 1.025 50 R CA -1.146 54.954 56.100 -0.000 0.000 0.982 50 R CB 1.835 32.123 30.300 -0.020 0.000 1.185 50 R HN 0.596 nan 8.270 nan 0.000 0.484 51 E N 1.788 121.960 120.200 -0.046 0.000 2.366 51 E HA 0.106 4.456 4.350 0.000 0.000 0.266 51 E C -0.971 175.554 176.600 -0.124 0.000 1.015 51 E CA -0.095 56.261 56.400 -0.073 0.000 0.906 51 E CB 0.966 30.634 29.700 -0.052 0.000 0.979 51 E HN 0.229 nan 8.360 nan 0.000 0.443 52 V N 4.224 124.020 119.914 -0.197 0.000 3.229 52 V HA 0.324 4.444 4.120 0.000 0.000 0.310 52 V C -0.269 175.672 176.094 -0.255 0.000 1.206 52 V CA -0.766 61.349 62.300 -0.310 0.000 1.051 52 V CB 1.683 33.103 31.823 -0.672 0.000 1.183 52 V HN 0.918 nan 8.190 nan 0.000 0.466 53 K N 0.000 120.238 120.400 -0.269 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.200 56.287 -0.144 0.000 0.838 53 K CB 0.000 32.438 32.500 -0.104 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543