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 1okh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSccPNTTGR NIYNAcRLTG APRPTcAKLS GcKIISGSTc PSDYPK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.553 176.600 -0.078 0.000 0.988 1 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 1 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 2 S N 0.068 115.694 115.700 -0.123 0.000 2.578 2 S HA 0.714 5.191 4.470 0.012 0.000 0.283 2 S C -0.320 174.149 174.600 -0.218 0.000 1.195 2 S CA -0.589 57.440 58.200 -0.284 0.000 1.050 2 S CB 0.880 63.676 63.200 -0.673 0.000 1.012 2 S HN 0.626 nan 8.310 nan 0.000 0.511 3 c N 2.349 120.826 118.600 -0.204 0.000 2.482 3 c HA 0.724 5.301 4.570 0.012 0.000 0.317 3 c C -0.123 173.992 174.090 0.043 0.000 1.197 3 c CA -0.734 55.555 56.329 -0.067 0.000 1.432 3 c CB 0.091 42.571 42.510 -0.050 0.000 2.062 3 c HN 1.026 nan 8.230 nan 0.000 0.471 4 c N 4.139 122.786 118.600 0.079 0.000 2.561 4 c HA 0.519 5.096 4.570 0.012 0.000 0.319 4 c C -1.116 172.998 174.090 0.038 0.000 1.198 4 c CA -0.894 55.494 56.329 0.098 0.000 1.665 4 c CB 2.185 44.702 42.510 0.011 0.000 2.258 4 c HN 0.695 nan 8.230 nan 0.000 0.493 5 P HA -0.049 nan 4.420 nan 0.000 0.221 5 P C -0.226 176.992 177.300 -0.137 0.000 1.150 5 P CA 1.497 64.424 63.100 -0.287 0.000 0.800 5 P CB 0.094 31.549 31.700 -0.409 0.000 0.787 6 N N -4.261 114.396 118.700 -0.071 0.000 3.116 6 N HA 0.099 4.846 4.740 0.012 0.000 0.244 6 N C 0.391 175.893 175.510 -0.014 0.000 1.485 6 N CA -0.620 52.404 53.050 -0.043 0.000 0.884 6 N CB -0.638 37.820 38.487 -0.048 0.000 1.415 6 N HN -0.457 nan 8.380 nan 0.000 0.524 7 T N -0.409 114.141 114.554 -0.007 0.000 2.746 7 T HA -0.125 4.232 4.350 0.012 0.000 0.267 7 T C 1.298 176.007 174.700 0.015 0.000 1.039 7 T CA 2.418 64.522 62.100 0.006 0.000 1.142 7 T CB -0.660 68.210 68.868 0.003 0.000 0.866 7 T HN 0.678 nan 8.240 nan 0.000 0.444 8 T N 1.131 115.690 114.554 0.009 0.000 2.665 8 T HA -0.132 4.225 4.350 0.012 0.000 0.268 8 T C 2.181 176.900 174.700 0.031 0.000 1.035 8 T CA 1.509 63.618 62.100 0.016 0.000 1.151 8 T CB -0.929 67.944 68.868 0.007 0.000 0.862 8 T HN 0.535 nan 8.240 nan 0.000 0.438 9 G N 1.223 110.040 108.800 0.029 0.000 2.418 9 G HA2 -0.246 3.721 3.960 0.012 0.000 0.217 9 G HA3 -0.246 3.721 3.960 0.012 0.000 0.217 9 G C 1.660 176.612 174.900 0.087 0.000 1.158 9 G CA 0.971 46.104 45.100 0.055 0.000 0.771 9 G HN 0.350 nan 8.290 nan 0.000 0.545 10 R N 1.234 121.773 120.500 0.064 0.000 2.081 10 R HA -0.032 4.314 4.340 0.012 0.000 0.235 10 R C 2.298 178.665 176.300 0.111 0.000 1.131 10 R CA 1.611 57.762 56.100 0.086 0.000 0.960 10 R CB -0.850 29.479 30.300 0.048 0.000 0.856 10 R HN 0.268 nan 8.270 nan 0.000 0.436 11 N N 0.449 119.193 118.700 0.073 0.000 2.036 11 N HA -0.170 4.577 4.740 0.012 0.000 0.195 11 N C 1.826 177.375 175.510 0.065 0.000 1.037 11 N CA 2.044 55.129 53.050 0.059 0.000 0.855 11 N CB -0.289 38.220 38.487 0.038 0.000 1.033 11 N HN 0.311 nan 8.380 nan 0.000 0.423 12 I N -0.443 120.172 120.570 0.074 0.000 2.252 12 I HA -0.272 3.905 4.170 0.012 0.000 0.245 12 I C 2.193 178.359 176.117 0.083 0.000 1.102 12 I CA 0.886 62.225 61.300 0.065 0.000 1.385 12 I CB -0.322 37.717 38.000 0.064 0.000 1.064 12 I HN 0.090 nan 8.210 nan 0.000 0.414 13 Y N 2.204 122.514 120.300 0.017 0.000 2.145 13 Y HA -0.305 4.247 4.550 0.003 0.000 0.286 13 Y C 2.404 178.312 175.900 0.013 0.000 1.145 13 Y CA 1.865 59.976 58.100 0.018 0.000 1.148 13 Y CB -0.258 38.217 38.460 0.025 0.000 0.981 13 Y HN 0.167 nan 8.280 nan 0.000 0.507 14 N N 0.428 119.209 118.700 0.134 0.000 2.084 14 N HA -0.171 4.576 4.740 0.012 0.000 0.190 14 N C 1.994 177.476 175.510 -0.047 0.000 1.030 14 N CA 1.605 54.680 53.050 0.042 0.000 0.849 14 N CB -0.920 37.620 38.487 0.088 0.000 1.012 14 N HN 0.521 nan 8.380 nan 0.000 0.423 15 A N 0.284 123.091 122.820 -0.022 0.000 1.908 15 A HA -0.182 4.145 4.320 0.012 0.000 0.218 15 A C 2.681 180.224 177.584 -0.070 0.000 1.181 15 A CA 1.618 53.636 52.037 -0.033 0.000 0.627 15 A CB -1.283 17.710 19.000 -0.012 0.000 0.818 15 A HN 0.516 nan 8.150 nan 0.000 0.445 16 c N -0.510 118.028 118.600 -0.104 0.000 2.432 16 c HA -0.076 4.501 4.570 0.012 0.000 0.277 16 c C 2.814 176.797 174.090 -0.180 0.000 1.249 16 c CA 1.305 57.554 56.329 -0.133 0.000 1.725 16 c CB -1.219 41.201 42.510 -0.150 0.000 2.028 16 c HN 0.563 nan 8.230 nan 0.000 0.477 17 R N 0.567 120.898 120.500 -0.282 0.000 2.115 17 R HA 0.024 4.371 4.340 0.012 0.000 0.230 17 R C 2.087 178.309 176.300 -0.130 0.000 1.111 17 R CA 1.065 57.011 56.100 -0.257 0.000 0.976 17 R CB -0.907 29.186 30.300 -0.345 0.000 0.870 17 R HN 0.587 nan 8.270 nan 0.000 0.445 18 L N 0.818 121.984 121.223 -0.096 0.000 2.275 18 L HA -0.108 4.239 4.340 0.012 0.000 0.215 18 L C 2.159 179.000 176.870 -0.048 0.000 1.119 18 L CA 1.524 56.331 54.840 -0.055 0.000 0.790 18 L CB -0.568 41.469 42.059 -0.037 0.000 0.919 18 L HN 0.272 nan 8.230 nan 0.000 0.443 19 T N -3.954 110.566 114.554 -0.057 0.000 3.118 19 T HA 0.122 4.479 4.350 0.012 0.000 0.260 19 T C 1.484 176.158 174.700 -0.043 0.000 1.139 19 T CA 0.582 62.656 62.100 -0.043 0.000 1.085 19 T CB 0.280 69.124 68.868 -0.041 0.000 0.934 19 T HN 0.473 nan 8.240 nan 0.000 0.518 20 G N 0.944 109.712 108.800 -0.054 0.000 2.175 20 G HA2 -0.035 3.932 3.960 0.012 0.000 0.244 20 G HA3 -0.035 3.932 3.960 0.012 0.000 0.244 20 G C 0.307 175.177 174.900 -0.050 0.000 0.982 20 G CA -0.101 44.972 45.100 -0.046 0.000 0.641 20 G HN 1.184 nan 8.290 nan 0.000 0.527 21 A N 0.630 123.412 122.820 -0.064 0.000 2.445 21 A HA 0.650 4.976 4.320 0.012 0.000 0.242 21 A C -1.308 176.237 177.584 -0.065 0.000 1.075 21 A CA -0.479 51.523 52.037 -0.058 0.000 0.777 21 A CB 0.117 19.079 19.000 -0.063 0.000 1.013 21 A HN 0.201 nan 8.150 nan 0.000 0.493 22 P HA 0.121 nan 4.420 nan 0.000 0.269 22 P C 0.533 177.823 177.300 -0.018 0.000 1.209 22 P CA -0.140 62.947 63.100 -0.022 0.000 0.776 22 P CB 0.470 32.167 31.700 -0.006 0.000 0.876 23 R N 3.652 124.162 120.500 0.016 0.000 2.091 23 R HA -0.150 4.197 4.340 0.012 0.000 0.238 23 R C -0.752 175.623 176.300 0.124 0.000 1.136 23 R CA 1.950 58.106 56.100 0.092 0.000 0.959 23 R CB -1.934 28.459 30.300 0.155 0.000 0.856 23 R HN 0.529 nan 8.270 nan 0.000 0.437 24 P HA -0.065 nan 4.420 nan 0.000 0.218 24 P C 0.981 178.319 177.300 0.063 0.000 1.149 24 P CA 1.290 64.430 63.100 0.067 0.000 0.817 24 P CB 0.066 31.788 31.700 0.037 0.000 0.785 25 T N -1.369 113.209 114.554 0.039 0.000 2.737 25 T HA -0.136 4.221 4.350 0.012 0.000 0.265 25 T C 1.797 176.520 174.700 0.038 0.000 1.038 25 T CA 1.307 63.423 62.100 0.027 0.000 1.144 25 T CB -1.179 67.690 68.868 0.002 0.000 0.866 25 T HN 0.131 nan 8.240 nan 0.000 0.434 26 c N 1.680 120.291 118.600 0.018 0.000 2.425 26 c HA 0.081 4.658 4.570 0.012 0.000 0.277 26 c C 3.169 177.397 174.090 0.230 0.000 1.280 26 c CA 0.309 56.640 56.329 0.003 0.000 1.744 26 c CB -1.436 40.878 42.510 -0.328 0.000 1.989 26 c HN 0.647 nan 8.230 nan 0.000 0.491 27 A N 0.792 123.790 122.820 0.297 0.000 1.877 27 A HA -0.197 4.130 4.320 0.012 0.000 0.216 27 A C 2.159 179.830 177.584 0.145 0.000 1.186 27 A CA 1.642 53.827 52.037 0.246 0.000 0.620 27 A CB -0.457 18.635 19.000 0.154 0.000 0.822 27 A HN 0.681 nan 8.150 nan 0.000 0.443 28 K N -1.012 119.449 120.400 0.101 0.000 2.147 28 K HA -0.068 4.259 4.320 0.012 0.000 0.205 28 K C 1.791 178.433 176.600 0.070 0.000 1.049 28 K CA 1.233 57.564 56.287 0.072 0.000 0.936 28 K CB -0.259 32.270 32.500 0.050 0.000 0.722 28 K HN 0.368 nan 8.250 nan 0.000 0.446 29 L N 0.736 122.002 121.223 0.072 0.000 2.240 29 L HA -0.076 4.271 4.340 0.012 0.000 0.211 29 L C 1.991 178.903 176.870 0.070 0.000 1.106 29 L CA 1.551 56.425 54.840 0.056 0.000 0.793 29 L CB -0.123 41.959 42.059 0.040 0.000 0.927 29 L HN 0.124 nan 8.230 nan 0.000 0.446 30 S N -2.180 113.584 115.700 0.107 0.000 2.502 30 S HA 0.316 4.793 4.470 0.012 0.000 0.215 30 S C 1.578 176.236 174.600 0.096 0.000 1.009 30 S CA 0.247 58.516 58.200 0.115 0.000 0.908 30 S CB 0.179 63.498 63.200 0.197 0.000 0.801 30 S HN 0.595 nan 8.310 nan 0.000 0.505 31 G N 0.545 109.407 108.800 0.102 0.000 2.159 31 G HA2 -0.260 3.707 3.960 0.012 0.000 0.256 31 G HA3 -0.260 3.707 3.960 0.012 0.000 0.256 31 G C 0.254 175.260 174.900 0.176 0.000 0.977 31 G CA 0.001 45.167 45.100 0.110 0.000 0.652 31 G HN 0.671 nan 8.290 nan 0.000 0.531 32 c N 0.627 119.314 118.600 0.144 0.000 2.396 32 c HA 0.833 5.410 4.570 0.012 0.000 0.359 32 c C 0.670 174.782 174.090 0.035 0.000 1.307 32 c CA 0.004 56.397 56.329 0.106 0.000 2.392 32 c CB 1.451 43.900 42.510 -0.101 0.000 2.245 32 c HN 0.804 nan 8.230 nan 0.000 0.615 33 K N 0.297 120.631 120.400 -0.109 0.000 2.482 33 K HA 0.670 4.997 4.320 0.012 0.000 0.257 33 K C -1.758 174.720 176.600 -0.202 0.000 0.969 33 K CA -0.496 55.675 56.287 -0.193 0.000 0.842 33 K CB 1.241 33.509 32.500 -0.387 0.000 1.359 33 K HN 0.440 nan 8.250 nan 0.000 0.441 34 I N 3.574 124.061 120.570 -0.138 0.000 2.377 34 I HA 0.407 4.584 4.170 0.012 0.000 0.293 34 I C 0.404 176.459 176.117 -0.103 0.000 0.987 34 I CA -0.941 60.296 61.300 -0.104 0.000 1.185 34 I CB 0.860 38.840 38.000 -0.033 0.000 1.341 34 I HN 0.733 nan 8.210 nan 0.000 0.455 35 I N 1.686 122.201 120.570 -0.092 0.000 2.957 35 I HA 0.580 4.757 4.170 0.012 0.000 0.310 35 I C 0.767 176.855 176.117 -0.049 0.000 1.063 35 I CA -0.625 60.628 61.300 -0.078 0.000 1.033 35 I CB 2.348 40.295 38.000 -0.088 0.000 1.230 35 I HN 0.524 nan 8.210 nan 0.000 0.447 36 S N 1.365 117.042 115.700 -0.039 0.000 2.517 36 S HA 0.341 4.817 4.470 0.012 0.000 0.214 36 S C 0.915 175.502 174.600 -0.023 0.000 0.991 36 S CA 0.075 58.260 58.200 -0.025 0.000 0.906 36 S CB -0.185 63.003 63.200 -0.021 0.000 0.789 36 S HN 0.983 nan 8.310 nan 0.000 0.513 37 G N 0.915 109.698 108.800 -0.028 0.000 2.508 37 G HA2 0.464 4.431 3.960 0.012 0.000 0.278 37 G HA3 0.464 4.431 3.960 0.012 0.000 0.278 37 G C 0.422 175.310 174.900 -0.020 0.000 1.389 37 G CA -0.131 44.956 45.100 -0.022 0.000 1.050 37 G HN 0.293 nan 8.290 nan 0.000 0.522 38 S N -1.260 114.430 115.700 -0.016 0.000 2.502 38 S HA 0.146 4.623 4.470 0.012 0.000 0.215 38 S C 0.687 175.279 174.600 -0.013 0.000 1.009 38 S CA 0.169 58.362 58.200 -0.013 0.000 0.908 38 S CB 0.457 63.652 63.200 -0.008 0.000 0.801 38 S HN 0.502 nan 8.310 nan 0.000 0.505 39 T N 2.398 116.944 114.554 -0.013 0.000 2.756 39 T HA 0.343 4.700 4.350 0.012 0.000 0.290 39 T C 0.028 174.720 174.700 -0.013 0.000 0.985 39 T CA -0.446 61.648 62.100 -0.010 0.000 0.955 39 T CB 0.579 69.444 68.868 -0.006 0.000 0.930 39 T HN 0.157 nan 8.240 nan 0.000 0.451 40 c N 5.989 124.585 118.600 -0.008 0.000 2.662 40 c HA 0.280 4.857 4.570 0.012 0.000 0.420 40 c C -1.374 172.727 174.090 0.018 0.000 1.314 40 c CA -1.076 55.252 56.329 -0.003 0.000 1.963 40 c CB -0.531 41.987 42.510 0.013 0.000 2.686 40 c HN 0.655 nan 8.230 nan 0.000 0.609 41 P HA 0.093 nan 4.420 nan 0.000 0.269 41 P C 0.561 177.918 177.300 0.094 0.000 1.215 41 P CA 0.139 63.273 63.100 0.058 0.000 0.780 41 P CB 0.381 32.122 31.700 0.068 0.000 0.898 42 S N 0.016 115.757 115.700 0.069 0.000 2.474 42 S HA -0.154 4.323 4.470 0.012 0.000 0.235 42 S C 0.986 175.613 174.600 0.046 0.000 0.997 42 S CA 1.095 59.324 58.200 0.047 0.000 0.949 42 S CB -0.850 62.367 63.200 0.027 0.000 0.766 42 S HN 0.570 nan 8.310 nan 0.000 0.517 43 D N -0.609 119.843 120.400 0.087 0.000 2.339 43 D HA -0.001 4.646 4.640 0.012 0.000 0.217 43 D C -0.375 175.844 176.300 -0.135 0.000 1.050 43 D CA 0.007 54.005 54.000 -0.003 0.000 0.856 43 D CB -0.480 40.328 40.800 0.014 0.000 0.922 43 D HN 0.544 nan 8.370 nan 0.000 0.518 44 Y N 0.297 120.582 120.300 -0.024 0.000 2.470 44 Y HA 0.300 4.856 4.550 0.009 0.000 0.352 44 Y C -1.929 173.950 175.900 -0.036 0.000 0.967 44 Y CA -1.952 56.128 58.100 -0.033 0.000 1.121 44 Y CB 1.747 40.181 38.460 -0.043 0.000 1.149 44 Y HN -0.067 nan 8.280 nan 0.000 0.641 45 P HA 0.047 nan 4.420 nan 0.000 0.255 45 P C 0.076 177.387 177.300 0.018 0.000 1.248 45 P CA 0.590 63.710 63.100 0.033 0.000 0.807 45 P CB 0.783 32.488 31.700 0.008 0.000 1.150 46 K N 0.000 120.409 120.400 0.015 0.000 2.780 46 K HA 0.000 4.327 4.320 0.012 0.000 0.191 46 K CA 0.000 56.290 56.287 0.005 0.000 0.838 46 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 46 K HN 0.000 nan 8.250 nan 0.000 0.543