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 2hdn_1_I 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 0.000 174.719 174.700 0.031 0.000 1.109 8 T CA 0.000 62.118 62.100 0.030 0.000 1.349 8 T CB 0.000 68.886 68.868 0.031 0.000 0.612 9 K N 2.022 122.442 120.400 0.034 0.000 2.440 9 K HA 0.396 4.715 4.320 -0.003 0.000 0.270 9 K C -2.120 174.502 176.600 0.037 0.000 0.980 9 K CA -0.946 55.357 56.287 0.026 0.000 0.953 9 K CB -0.080 32.428 32.500 0.013 0.000 0.925 9 K HN 0.441 nan 8.250 nan 0.000 0.497 10 P HA 0.004 nan 4.420 nan 0.000 0.272 10 P C -0.998 176.336 177.300 0.057 0.000 1.223 10 P CA 0.005 63.130 63.100 0.041 0.000 0.784 10 P CB 0.495 32.205 31.700 0.017 0.000 0.923 11 H N 1.583 120.644 119.070 -0.014 0.000 2.481 11 H HA 0.444 4.998 4.556 -0.003 0.000 0.333 11 H C -1.370 173.949 175.328 -0.016 0.000 1.066 11 H CA -0.494 55.544 56.048 -0.017 0.000 1.209 11 H CB 0.968 30.723 29.762 -0.012 0.000 1.445 11 H HN 0.025 nan 8.280 nan 0.000 0.488 12 V N 5.527 125.327 119.914 -0.190 0.000 2.604 12 V HA 0.230 4.349 4.120 -0.003 0.000 0.305 12 V C -0.005 176.027 176.094 -0.104 0.000 1.043 12 V CA -1.127 61.128 62.300 -0.075 0.000 0.888 12 V CB 1.897 33.675 31.823 -0.074 0.000 0.995 12 V HN 0.741 nan 8.190 nan 0.000 0.429 13 N N 3.019 121.721 118.700 0.004 0.000 2.419 13 N HA 0.657 5.395 4.740 -0.003 0.000 0.277 13 N C -0.377 175.128 175.510 -0.008 0.000 1.006 13 N CA -0.098 52.960 53.050 0.012 0.000 0.923 13 N CB 2.412 40.936 38.487 0.061 0.000 1.140 13 N HN 0.673 nan 8.380 nan 0.000 0.488 14 V N -1.085 118.817 119.914 -0.020 0.000 3.119 14 V HA 1.053 5.171 4.120 -0.003 0.000 0.311 14 V C 0.245 176.333 176.094 -0.011 0.000 1.259 14 V CA -0.848 61.442 62.300 -0.017 0.000 1.067 14 V CB 1.619 33.425 31.823 -0.028 0.000 1.123 14 V HN 0.673 nan 8.190 nan 0.000 0.463 15 G N -0.360 108.435 108.800 -0.009 0.000 2.523 15 G HA2 0.622 4.581 3.960 -0.003 0.000 0.291 15 G HA3 0.622 4.581 3.960 -0.003 0.000 0.291 15 G C -0.871 174.028 174.900 -0.003 0.000 1.450 15 G CA 0.033 45.130 45.100 -0.005 0.000 0.790 15 G HN 1.471 nan 8.290 nan 0.000 0.496 16 T N -0.739 113.815 114.554 -0.000 0.000 2.794 16 T HA 0.719 5.067 4.350 -0.003 0.000 0.280 16 T C 0.377 175.080 174.700 0.005 0.000 0.987 16 T CA -0.534 61.569 62.100 0.005 0.000 0.993 16 T CB 1.216 70.089 68.868 0.008 0.000 0.939 16 T HN 1.115 nan 8.240 nan 0.000 0.449 17 I N -0.958 119.618 120.570 0.010 0.000 3.206 17 I HA 0.991 5.160 4.170 -0.003 0.000 0.313 17 I C 0.169 176.296 176.117 0.017 0.000 1.103 17 I CA -1.257 60.046 61.300 0.005 0.000 0.985 17 I CB 1.913 39.915 38.000 0.004 0.000 1.240 17 I HN 1.090 nan 8.210 nan 0.000 0.464 18 G N 0.611 109.415 108.800 0.006 0.000 2.340 18 G HA2 0.067 4.026 3.960 -0.003 0.000 0.527 18 G HA3 0.067 4.026 3.960 -0.003 0.000 0.527 18 G C -1.607 173.265 174.900 -0.046 0.000 1.381 18 G CA -0.888 44.225 45.100 0.023 0.000 1.001 18 G HN 1.169 nan 8.290 nan 0.000 0.626 19 H N -0.874 118.058 119.070 -0.230 0.000 2.852 19 H HA 0.415 4.970 4.556 -0.003 0.000 0.362 19 H C 1.256 176.380 175.328 -0.339 0.000 1.122 19 H CA 1.061 56.867 56.048 -0.405 0.000 1.419 19 H CB 1.229 30.500 29.762 -0.817 0.000 1.401 19 H HN 0.999 nan 8.280 nan 0.000 0.609 20 V N 3.569 123.113 119.914 -0.616 0.000 2.999 20 V HA -0.052 4.066 4.120 -0.003 0.000 0.307 20 V C 0.431 176.513 176.094 -0.020 0.000 1.084 20 V CA 0.857 63.005 62.300 -0.254 0.000 1.155 20 V CB 0.222 31.890 31.823 -0.258 0.000 0.975 20 V HN 1.195 nan 8.190 nan 0.000 0.490 21 D N 1.804 122.233 120.400 0.048 0.000 3.059 21 D HA -0.219 4.419 4.640 -0.003 0.000 0.213 21 D C 0.892 177.340 176.300 0.248 0.000 1.144 21 D CA 1.862 55.941 54.000 0.131 0.000 0.975 21 D CB -1.471 39.410 40.800 0.134 0.000 1.125 21 D HN 0.958 nan 8.370 nan 0.000 0.412 22 H N -1.362 117.746 119.070 0.063 0.000 2.551 22 H HA 0.285 4.839 4.556 -0.003 0.000 0.266 22 H C 1.891 177.238 175.328 0.031 0.000 0.977 22 H CA 0.561 56.642 56.048 0.055 0.000 1.163 22 H CB 0.546 30.352 29.762 0.073 0.000 1.381 22 H HN 0.321 nan 8.280 nan 0.000 0.581 23 G N 0.966 109.847 108.800 0.134 0.000 2.159 23 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.170 23 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.170 23 G C 1.001 175.933 174.900 0.053 0.000 1.007 23 G CA 0.106 45.247 45.100 0.070 0.000 0.672 23 G HN 0.265 nan 8.290 nan 0.000 0.507 24 K N -0.033 120.402 120.400 0.058 0.000 2.020 24 K HA -0.128 4.190 4.320 -0.003 0.000 0.212 24 K C 2.491 179.103 176.600 0.021 0.000 1.050 24 K CA 2.102 58.410 56.287 0.035 0.000 0.929 24 K CB -0.350 32.165 32.500 0.026 0.000 0.714 24 K HN 0.365 nan 8.250 nan 0.000 0.443 25 T N 0.379 114.944 114.554 0.018 0.000 2.857 25 T HA -0.084 4.264 4.350 -0.003 0.000 0.266 25 T C 1.986 176.693 174.700 0.012 0.000 1.048 25 T CA 1.477 63.584 62.100 0.011 0.000 1.139 25 T CB -0.263 68.610 68.868 0.009 0.000 0.874 25 T HN 0.240 nan 8.240 nan 0.000 0.455 26 T N 2.364 116.928 114.554 0.016 0.000 2.777 26 T HA -0.005 4.343 4.350 -0.003 0.000 0.266 26 T C 1.873 176.580 174.700 0.011 0.000 1.040 26 T CA 0.720 62.828 62.100 0.013 0.000 1.141 26 T CB -0.406 68.471 68.868 0.015 0.000 0.868 26 T HN 0.128 nan 8.240 nan 0.000 0.444 27 L N 1.110 122.340 121.223 0.013 0.000 2.083 27 L HA -0.061 4.277 4.340 -0.003 0.000 0.209 27 L C 2.420 179.293 176.870 0.005 0.000 1.083 27 L CA 1.833 56.678 54.840 0.010 0.000 0.752 27 L CB -1.205 40.861 42.059 0.013 0.000 0.899 27 L HN 0.167 nan 8.230 nan 0.000 0.433 28 T N -0.106 114.451 114.554 0.005 0.000 2.708 28 T HA -0.155 4.193 4.350 -0.003 0.000 0.266 28 T C 1.917 176.618 174.700 0.001 0.000 1.037 28 T CA 1.406 63.507 62.100 0.001 0.000 1.146 28 T CB -0.523 68.346 68.868 0.001 0.000 0.865 28 T HN 0.543 nan 8.240 nan 0.000 0.435 29 A N 1.466 124.289 122.820 0.004 0.000 1.902 29 A HA 0.130 4.448 4.320 -0.003 0.000 0.217 29 A C 2.656 180.242 177.584 0.005 0.000 1.181 29 A CA 1.901 53.941 52.037 0.004 0.000 0.623 29 A CB -1.160 17.844 19.000 0.006 0.000 0.818 29 A HN 0.506 nan 8.150 nan 0.000 0.443 30 A N 0.090 122.913 122.820 0.005 0.000 1.883 30 A HA -0.130 4.189 4.320 -0.003 0.000 0.217 30 A C 2.135 179.721 177.584 0.004 0.000 1.186 30 A CA 1.614 53.654 52.037 0.005 0.000 0.624 30 A CB -0.674 18.329 19.000 0.005 0.000 0.822 30 A HN 0.517 nan 8.150 nan 0.000 0.444 31 I N -1.108 119.462 120.570 -0.000 0.000 2.127 31 I HA -0.261 3.907 4.170 -0.003 0.000 0.241 31 I C 2.705 178.820 176.117 -0.004 0.000 1.075 31 I CA 1.899 63.196 61.300 -0.006 0.000 1.334 31 I CB -0.878 37.114 38.000 -0.013 0.000 1.040 31 I HN 0.271 nan 8.210 nan 0.000 0.405 32 T N 0.233 114.785 114.554 -0.003 0.000 2.665 32 T HA -0.216 4.132 4.350 -0.003 0.000 0.268 32 T C 1.858 176.565 174.700 0.012 0.000 1.035 32 T CA 2.361 64.461 62.100 0.001 0.000 1.151 32 T CB -0.241 68.628 68.868 0.002 0.000 0.862 32 T HN 0.413 nan 8.240 nan 0.000 0.438 33 T N 1.384 115.945 114.554 0.012 0.000 2.612 33 T HA -0.069 4.279 4.350 -0.003 0.000 0.259 33 T C 2.078 176.792 174.700 0.023 0.000 1.065 33 T CA 1.373 63.483 62.100 0.017 0.000 1.167 33 T CB -0.705 68.171 68.868 0.013 0.000 0.863 33 T HN 0.147 nan 8.240 nan 0.000 0.407 34 V N 1.726 121.651 119.914 0.019 0.000 2.380 34 V HA -0.167 3.952 4.120 -0.003 0.000 0.251 34 V C 2.503 178.619 176.094 0.036 0.000 1.063 34 V CA 1.527 63.841 62.300 0.023 0.000 1.055 34 V CB -0.744 31.088 31.823 0.016 0.000 0.657 34 V HN 0.412 nan 8.190 nan 0.000 0.455 35 L N -0.470 120.773 121.223 0.034 0.000 2.056 35 L HA -0.123 4.216 4.340 -0.003 0.000 0.207 35 L C 2.720 179.660 176.870 0.116 0.000 1.078 35 L CA 1.512 56.385 54.840 0.055 0.000 0.749 35 L CB -0.748 41.312 42.059 0.003 0.000 0.901 35 L HN 0.379 nan 8.230 nan 0.000 0.433 36 A N 0.231 123.107 122.820 0.093 0.000 1.877 36 A HA -0.263 4.056 4.320 -0.003 0.000 0.216 36 A C 2.365 179.999 177.584 0.083 0.000 1.186 36 A CA 1.959 54.064 52.037 0.114 0.000 0.620 36 A CB -0.488 18.555 19.000 0.072 0.000 0.822 36 A HN 0.328 nan 8.150 nan 0.000 0.443 37 K N -1.047 119.385 120.400 0.055 0.000 2.103 37 K HA -0.158 4.160 4.320 -0.003 0.000 0.207 37 K C 1.643 178.264 176.600 0.035 0.000 1.048 37 K CA 1.963 58.270 56.287 0.034 0.000 0.930 37 K CB -0.221 32.295 32.500 0.026 0.000 0.716 37 K HN 0.449 nan 8.250 nan 0.000 0.444 38 T N -1.013 113.576 114.554 0.060 0.000 3.044 38 T HA -0.035 4.313 4.350 -0.003 0.000 0.255 38 T C 0.943 175.688 174.700 0.075 0.000 1.073 38 T CA 0.587 62.723 62.100 0.059 0.000 1.125 38 T CB -0.035 68.872 68.868 0.064 0.000 0.908 38 T HN 0.410 nan 8.240 nan 0.000 0.480 39 Y N 1.209 121.507 120.300 -0.003 0.000 2.445 39 Y HA 0.555 5.105 4.550 0.001 0.000 0.247 39 Y C 0.562 176.460 175.900 -0.002 0.000 1.129 39 Y CA 0.021 58.119 58.100 -0.003 0.000 1.251 39 Y CB 0.659 39.116 38.460 -0.005 0.000 1.176 39 Y HN 0.174 nan 8.280 nan 0.000 0.522 40 G N 0.000 108.717 108.800 -0.139 0.000 5.446 40 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 40 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 40 G CA 0.000 44.992 45.100 -0.181 0.000 0.502 40 G HN 0.000 nan 8.290 nan 0.000 0.925