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 2hcj_1_A DATA FIRST_RESID 8 DATA SEQUENCE TKPHVNVGTI GHVDHGKTTL TAAITTVLAK TYG 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.707 174.700 0.012 0.000 1.109 8 T CA 0.000 62.106 62.100 0.009 0.000 1.349 8 T CB 0.000 68.871 68.868 0.004 0.000 0.612 9 K N 3.150 123.556 120.400 0.010 0.000 2.518 9 K HA 0.328 4.648 4.320 -0.000 0.000 0.276 9 K C -2.671 173.944 176.600 0.026 0.000 0.974 9 K CA -0.897 55.395 56.287 0.008 0.000 0.986 9 K CB 0.024 32.521 32.500 -0.005 0.000 0.901 9 K HN 0.257 nan 8.250 nan 0.000 0.497 10 P HA -0.015 nan 4.420 nan 0.000 0.271 10 P C -1.152 176.193 177.300 0.074 0.000 1.216 10 P CA 0.175 63.300 63.100 0.042 0.000 0.771 10 P CB 0.431 32.142 31.700 0.019 0.000 0.864 11 H N 2.057 121.120 119.070 -0.011 0.000 2.467 11 H HA 0.567 5.123 4.556 -0.000 0.000 0.326 11 H C -1.134 174.189 175.328 -0.008 0.000 1.094 11 H CA -0.781 55.261 56.048 -0.009 0.000 1.253 11 H CB 0.715 30.473 29.762 -0.007 0.000 1.439 11 H HN 0.054 nan 8.280 nan 0.000 0.479 12 V N 5.440 125.376 119.914 0.036 0.000 2.577 12 V HA 0.180 4.300 4.120 -0.000 0.000 0.303 12 V C -0.633 175.475 176.094 0.024 0.000 1.042 12 V CA -1.156 61.193 62.300 0.081 0.000 0.872 12 V CB 1.773 33.604 31.823 0.013 0.000 0.998 12 V HN 0.859 nan 8.190 nan 0.000 0.423 13 N N 3.440 122.204 118.700 0.106 0.000 2.434 13 N HA 0.660 5.400 4.740 -0.000 0.000 0.272 13 N C -0.341 175.188 175.510 0.032 0.000 1.040 13 N CA -0.093 53.001 53.050 0.073 0.000 0.956 13 N CB 2.269 40.823 38.487 0.112 0.000 1.108 13 N HN 0.672 nan 8.380 nan 0.000 0.481 14 V N -1.333 118.588 119.914 0.012 0.000 3.165 14 V HA 1.054 5.174 4.120 -0.000 0.000 0.309 14 V C 0.126 176.225 176.094 0.008 0.000 1.267 14 V CA -0.857 61.449 62.300 0.009 0.000 1.067 14 V CB 1.727 33.550 31.823 0.000 0.000 1.082 14 V HN 0.688 nan 8.190 nan 0.000 0.451 15 G N -0.181 108.624 108.800 0.009 0.000 2.547 15 G HA2 0.622 4.582 3.960 -0.000 0.000 0.291 15 G HA3 0.622 4.582 3.960 -0.000 0.000 0.291 15 G C -0.827 174.080 174.900 0.011 0.000 1.471 15 G CA 0.026 45.131 45.100 0.009 0.000 0.798 15 G HN 1.504 nan 8.290 nan 0.000 0.504 16 T N -0.538 114.022 114.554 0.011 0.000 2.749 16 T HA 0.675 5.025 4.350 -0.000 0.000 0.287 16 T C 0.433 175.141 174.700 0.013 0.000 0.970 16 T CA -0.494 61.615 62.100 0.015 0.000 0.980 16 T CB 0.911 69.790 68.868 0.017 0.000 0.924 16 T HN 0.983 nan 8.240 nan 0.000 0.456 17 I N -0.456 120.123 120.570 0.016 0.000 3.023 17 I HA 0.991 5.161 4.170 -0.000 0.000 0.312 17 I C 0.325 176.454 176.117 0.021 0.000 1.056 17 I CA -1.172 60.135 61.300 0.012 0.000 1.033 17 I CB 1.857 39.864 38.000 0.012 0.000 1.233 17 I HN 1.053 nan 8.210 nan 0.000 0.462 18 G N 0.766 109.572 108.800 0.010 0.000 2.340 18 G HA2 0.053 4.013 3.960 -0.000 0.000 0.527 18 G HA3 0.053 4.013 3.960 -0.000 0.000 0.527 18 G C -1.562 173.315 174.900 -0.038 0.000 1.381 18 G CA -0.945 44.165 45.100 0.017 0.000 1.001 18 G HN 1.138 nan 8.290 nan 0.000 0.626 19 H N -0.835 118.080 119.070 -0.259 0.000 2.871 19 H HA 0.407 4.963 4.556 -0.000 0.000 0.355 19 H C 1.183 176.314 175.328 -0.329 0.000 1.092 19 H CA 0.995 56.793 56.048 -0.417 0.000 1.420 19 H CB 1.257 30.527 29.762 -0.819 0.000 1.400 19 H HN 0.910 nan 8.280 nan 0.000 0.604 20 V N 4.624 124.172 119.914 -0.610 0.000 2.694 20 V HA -0.080 4.040 4.120 -0.000 0.000 0.306 20 V C 0.141 176.197 176.094 -0.063 0.000 1.054 20 V CA 0.994 63.118 62.300 -0.293 0.000 1.161 20 V CB -0.002 31.637 31.823 -0.307 0.000 0.916 20 V HN 1.164 nan 8.190 nan 0.000 0.490 21 D N 2.754 123.173 120.400 0.031 0.000 3.028 21 D HA -0.209 4.431 4.640 -0.000 0.000 0.207 21 D C 0.886 177.328 176.300 0.235 0.000 1.100 21 D CA 1.724 55.794 54.000 0.118 0.000 0.995 21 D CB -1.382 39.487 40.800 0.116 0.000 1.108 21 D HN 0.967 nan 8.370 nan 0.000 0.421 22 H N -0.360 118.743 119.070 0.054 0.000 2.555 22 H HA 0.233 4.789 4.556 -0.000 0.000 0.269 22 H C 1.779 177.126 175.328 0.032 0.000 0.988 22 H CA 0.700 56.781 56.048 0.055 0.000 1.178 22 H CB 0.460 30.268 29.762 0.078 0.000 1.373 22 H HN 0.369 nan 8.280 nan 0.000 0.588 23 G N 1.147 110.027 108.800 0.132 0.000 2.151 23 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.156 23 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.156 23 G C 0.895 175.828 174.900 0.055 0.000 1.017 23 G CA 0.076 45.218 45.100 0.070 0.000 0.686 23 G HN 0.309 nan 8.290 nan 0.000 0.503 24 K N -0.421 120.013 120.400 0.056 0.000 2.057 24 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 24 K C 2.490 179.104 176.600 0.024 0.000 1.050 24 K CA 1.759 58.068 56.287 0.037 0.000 0.935 24 K CB -0.184 32.333 32.500 0.028 0.000 0.715 24 K HN 0.305 nan 8.250 nan 0.000 0.439 25 T N 0.681 115.247 114.554 0.020 0.000 2.812 25 T HA -0.078 4.272 4.350 -0.000 0.000 0.264 25 T C 1.926 176.635 174.700 0.014 0.000 1.042 25 T CA 1.503 63.611 62.100 0.013 0.000 1.140 25 T CB -0.227 68.647 68.868 0.009 0.000 0.870 25 T HN 0.244 nan 8.240 nan 0.000 0.445 26 T N 2.591 117.155 114.554 0.017 0.000 2.746 26 T HA -0.033 4.317 4.350 -0.000 0.000 0.267 26 T C 1.882 176.590 174.700 0.014 0.000 1.039 26 T CA 0.799 62.908 62.100 0.014 0.000 1.142 26 T CB -0.434 68.443 68.868 0.016 0.000 0.866 26 T HN 0.113 nan 8.240 nan 0.000 0.444 27 L N 1.227 122.461 121.223 0.018 0.000 2.046 27 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 27 L C 2.468 179.347 176.870 0.015 0.000 1.077 27 L CA 1.859 56.710 54.840 0.017 0.000 0.747 27 L CB -1.348 40.724 42.059 0.023 0.000 0.896 27 L HN 0.166 nan 8.230 nan 0.000 0.432 28 T N 0.027 114.589 114.554 0.014 0.000 2.665 28 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 28 T C 1.877 176.582 174.700 0.009 0.000 1.035 28 T CA 1.637 63.744 62.100 0.011 0.000 1.151 28 T CB -0.579 68.294 68.868 0.009 0.000 0.862 28 T HN 0.558 nan 8.240 nan 0.000 0.438 29 A N 1.270 124.095 122.820 0.009 0.000 1.898 29 A HA 0.246 4.566 4.320 -0.000 0.000 0.216 29 A C 2.669 180.257 177.584 0.007 0.000 1.181 29 A CA 1.719 53.760 52.037 0.007 0.000 0.620 29 A CB -1.127 17.877 19.000 0.006 0.000 0.819 29 A HN 0.501 nan 8.150 nan 0.000 0.442 30 A N 0.106 122.931 122.820 0.007 0.000 1.908 30 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 30 A C 2.122 179.711 177.584 0.009 0.000 1.181 30 A CA 1.643 53.684 52.037 0.006 0.000 0.627 30 A CB -0.642 18.362 19.000 0.006 0.000 0.818 30 A HN 0.519 nan 8.150 nan 0.000 0.445 31 I N -0.708 119.870 120.570 0.013 0.000 2.142 31 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 31 I C 2.656 178.786 176.117 0.022 0.000 1.078 31 I CA 1.802 63.114 61.300 0.020 0.000 1.343 31 I CB -0.872 37.140 38.000 0.020 0.000 1.046 31 I HN 0.270 nan 8.210 nan 0.000 0.405 32 T N 0.215 114.778 114.554 0.016 0.000 2.635 32 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 32 T C 1.965 176.674 174.700 0.014 0.000 1.040 32 T CA 2.449 64.558 62.100 0.015 0.000 1.156 32 T CB -0.678 68.195 68.868 0.009 0.000 0.863 32 T HN 0.588 nan 8.240 nan 0.000 0.430 33 T N 0.480 115.038 114.554 0.007 0.000 2.821 33 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 33 T C 2.046 176.742 174.700 -0.007 0.000 1.046 33 T CA 1.024 63.124 62.100 0.000 0.000 1.139 33 T CB -0.832 68.034 68.868 -0.003 0.000 0.871 33 T HN 0.207 nan 8.240 nan 0.000 0.454 34 V N 1.493 121.402 119.914 -0.008 0.000 2.453 34 V HA 0.052 4.171 4.120 -0.000 0.000 0.247 34 V C 2.734 178.806 176.094 -0.038 0.000 1.048 34 V CA 1.197 63.480 62.300 -0.027 0.000 1.049 34 V CB -0.631 31.179 31.823 -0.021 0.000 0.672 34 V HN 0.478 nan 8.190 nan 0.000 0.457 35 L N -0.084 121.150 121.223 0.019 0.000 2.217 35 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 35 L C 2.648 179.561 176.870 0.071 0.000 1.107 35 L CA 1.258 56.153 54.840 0.092 0.000 0.783 35 L CB -0.733 41.426 42.059 0.166 0.000 0.919 35 L HN 0.368 nan 8.230 nan 0.000 0.442 36 A N 0.725 123.564 122.820 0.032 0.000 1.929 36 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 36 A C 2.376 179.956 177.584 -0.007 0.000 1.176 36 A CA 1.595 53.648 52.037 0.025 0.000 0.628 36 A CB -0.303 18.706 19.000 0.015 0.000 0.816 36 A HN 0.374 nan 8.150 nan 0.000 0.444 37 K N -0.926 119.451 120.400 -0.038 0.000 2.366 37 K HA -0.021 4.299 4.320 -0.000 0.000 0.198 37 K C 1.153 177.684 176.600 -0.115 0.000 1.044 37 K CA 1.605 57.856 56.287 -0.059 0.000 0.973 37 K CB -0.083 32.385 32.500 -0.054 0.000 0.767 37 K HN 0.357 nan 8.250 nan 0.000 0.475 38 T N -0.582 113.849 114.554 -0.205 0.000 3.042 38 T HA 0.069 4.419 4.350 -0.000 0.000 0.245 38 T C 0.161 174.580 174.700 -0.469 0.000 1.029 38 T CA 0.406 62.255 62.100 -0.419 0.000 1.120 38 T CB 0.021 68.472 68.868 -0.694 0.000 0.917 38 T HN 0.193 nan 8.240 nan 0.000 0.467 39 Y N 1.323 121.620 120.300 -0.004 0.000 2.682 39 Y HA 0.551 5.101 4.550 -0.000 0.000 0.251 39 Y C 1.409 177.306 175.900 -0.005 0.000 1.172 39 Y CA -1.665 56.432 58.100 -0.005 0.000 1.186 39 Y CB -0.311 38.146 38.460 -0.006 0.000 1.216 39 Y HN 0.141 nan 8.280 nan 0.000 0.540 40 G N 0.000 108.853 108.800 0.089 0.000 5.446 40 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 40 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 40 G CA 0.000 45.136 45.100 0.059 0.000 0.502 40 G HN 0.000 nan 8.290 nan 0.000 0.925