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 2k0c_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIGTWDCDTC LVQNKPEAVK CVACETPKPG TGVKR 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 A HA 0.000 4.333 4.320 0.022 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 I N 0.175 120.768 120.570 0.039 0.000 2.226 2 I HA -0.280 3.911 4.170 0.034 0.000 0.245 2 I C 0.806 176.957 176.117 0.056 0.000 1.100 2 I CA 1.243 62.569 61.300 0.044 0.000 1.374 2 I CB 0.329 38.360 38.000 0.051 0.000 1.057 2 I HN 0.832 9.066 8.210 0.040 0.000 0.413 3 G N -2.579 106.268 108.800 0.078 0.000 2.176 3 G HA2 -0.277 3.738 3.960 0.092 0.000 0.232 3 G HA3 -0.277 3.728 3.960 0.075 0.000 0.232 3 G C -1.217 173.781 174.900 0.164 0.000 0.986 3 G CA -0.190 44.969 45.100 0.098 0.000 0.643 3 G HN -0.076 8.262 8.290 0.079 0.000 0.522 4 T N -4.179 110.477 114.554 0.170 0.000 2.907 4 T HA 0.225 4.708 4.350 0.222 0.000 0.292 4 T C -1.905 172.959 174.700 0.274 0.000 1.043 4 T CA -2.201 60.008 62.100 0.181 0.000 1.003 4 T CB 2.228 71.124 68.868 0.048 0.000 1.084 4 T HN -0.727 7.534 8.240 0.133 0.059 0.483 5 W N -1.256 120.044 121.300 -0.000 0.000 3.118 5 W HA 0.316 4.976 4.660 -0.000 0.000 0.328 5 W C -3.062 173.457 176.519 -0.000 0.000 1.239 5 W CA -1.595 55.750 57.345 -0.000 0.000 1.176 5 W CB 1.812 31.272 29.460 -0.000 0.000 1.433 5 W HN 0.017 8.013 8.180 -0.306 0.000 0.562 6 D N 0.391 120.824 120.400 0.055 0.000 2.481 6 D HA 0.170 4.588 4.640 -0.370 0.000 0.244 6 D C -1.582 174.760 176.300 0.070 0.000 1.057 6 D CA -1.149 52.781 54.000 -0.116 0.000 0.848 6 D CB 2.958 43.723 40.800 -0.058 0.000 1.388 6 D HN -0.041 8.457 8.370 0.214 0.000 0.475 7 C N 2.872 122.164 119.300 -0.012 0.000 2.373 7 C HA 0.154 4.784 4.460 0.283 0.000 0.354 7 C C 0.017 175.049 174.990 0.070 0.000 1.249 7 C CA -1.047 58.055 59.018 0.140 0.000 1.784 7 C CB 0.176 27.987 27.740 0.119 0.000 2.408 7 C HN 0.638 8.665 8.230 -0.185 0.092 0.542 8 D N 7.415 127.866 120.400 0.084 0.000 2.350 8 D HA -0.005 4.654 4.640 0.031 0.000 0.213 8 D C 0.693 177.019 176.300 0.043 0.000 1.031 8 D CA 1.414 55.443 54.000 0.048 0.000 0.861 8 D CB -0.495 40.334 40.800 0.048 0.000 0.926 8 D HN 0.586 9.026 8.370 0.116 0.000 0.520 9 T N -2.695 111.893 114.554 0.055 0.000 2.867 9 T HA -0.197 4.174 4.350 0.036 0.000 0.268 9 T C 0.811 175.531 174.700 0.032 0.000 1.057 9 T CA 2.030 64.156 62.100 0.043 0.000 1.136 9 T CB 0.387 69.287 68.868 0.053 0.000 0.874 9 T HN 0.390 8.625 8.240 0.078 0.052 0.466 10 C N -2.732 116.587 119.300 0.031 0.000 3.359 10 C HA 0.384 4.853 4.460 0.016 0.000 0.258 10 C C -0.796 174.198 174.990 0.008 0.000 1.840 10 C CA -1.562 57.467 59.018 0.018 0.000 1.746 10 C CB 0.736 28.488 27.740 0.021 0.000 3.306 10 C HN -0.319 7.917 8.230 0.039 0.018 0.485 11 L N -1.644 119.583 121.223 0.007 0.000 3.597 11 L HA -0.310 4.026 4.340 -0.006 0.000 0.440 11 L C -1.614 175.242 176.870 -0.023 0.000 1.277 11 L CA 0.941 55.777 54.840 -0.007 0.000 0.852 11 L CB -1.476 40.580 42.059 -0.006 0.000 1.708 11 L HN -0.289 7.838 8.230 0.015 0.112 0.885 12 V N 0.062 119.957 119.914 -0.033 0.000 2.588 12 V HA 0.259 4.340 4.120 -0.065 0.000 0.304 12 V C -1.423 174.590 176.094 -0.135 0.000 1.042 12 V CA -1.635 60.624 62.300 -0.068 0.000 0.877 12 V CB 3.037 34.831 31.823 -0.049 0.000 0.996 12 V HN -0.054 8.125 8.190 -0.017 0.000 0.425 13 Q N 4.207 123.903 119.800 -0.173 0.000 2.222 13 Q HA 0.117 4.271 4.340 -0.310 0.000 0.252 13 Q C -1.289 174.455 176.000 -0.426 0.000 0.926 13 Q CA -0.248 55.387 55.803 -0.281 0.000 0.899 13 Q CB 1.989 30.610 28.738 -0.195 0.000 1.250 13 Q HN 0.307 8.497 8.270 -0.135 0.000 0.441 14 N N 2.726 120.964 118.700 -0.771 0.000 2.238 14 N HA 0.283 4.735 4.740 -0.481 0.000 0.302 14 N C -1.669 173.412 175.510 -0.714 0.000 1.072 14 N CA -0.721 51.819 53.050 -0.850 0.000 0.792 14 N CB 2.477 40.003 38.487 -1.602 0.000 1.425 14 N HN 0.099 7.935 8.380 -0.907 0.000 0.478 15 K N 1.708 121.909 120.400 -0.331 0.000 2.148 15 K HA 0.310 4.522 4.320 -0.181 0.000 0.239 15 K C -0.484 176.120 176.600 0.006 0.000 1.018 15 K CA -2.075 54.117 56.287 -0.158 0.000 0.923 15 K CB 0.189 32.640 32.500 -0.082 0.000 1.117 15 K HN 0.239 8.346 8.250 -0.239 0.000 0.477 16 P HA -0.171 4.486 4.420 0.269 -0.076 0.217 16 P C 0.137 177.523 177.300 0.143 0.000 1.148 16 P CA 2.337 65.533 63.100 0.160 0.000 0.828 16 P CB 0.352 32.110 31.700 0.097 0.000 0.783 17 E N -4.269 115.982 120.200 0.086 0.000 2.106 17 E HA -0.181 4.209 4.350 0.067 0.000 0.192 17 E C 0.357 177.018 176.600 0.100 0.000 0.984 17 E CA 0.658 57.102 56.400 0.072 0.000 0.806 17 E CB -0.251 29.472 29.700 0.039 0.000 0.750 17 E HN 0.090 8.464 8.360 0.055 0.019 0.458 18 A N -1.014 121.878 122.820 0.119 0.000 2.377 18 A HA -0.206 4.177 4.320 0.106 0.000 0.274 18 A C -0.850 176.877 177.584 0.237 0.000 1.178 18 A CA 1.290 53.424 52.037 0.162 0.000 0.836 18 A CB 0.566 19.653 19.000 0.146 0.000 1.111 18 A HN -0.440 7.652 8.150 0.087 0.110 0.517 19 V N -3.889 116.176 119.914 0.251 0.000 3.417 19 V HA -0.022 4.188 4.120 0.150 0.000 0.196 19 V C -1.676 174.520 176.094 0.170 0.000 1.508 19 V CA 0.813 63.216 62.300 0.172 0.000 1.178 19 V CB 1.865 33.742 31.823 0.090 0.000 1.135 19 V HN -0.145 8.192 8.190 0.245 0.000 0.526 20 K N -0.186 120.322 120.400 0.180 0.000 2.578 20 K HA 0.272 4.885 4.320 0.172 -0.190 0.250 20 K C -1.298 175.413 176.600 0.185 0.000 0.955 20 K CA -1.877 54.507 56.287 0.163 0.000 0.825 20 K CB 1.651 34.199 32.500 0.080 0.000 1.151 20 K HN -0.653 7.693 8.250 0.161 0.000 0.432 21 C N 5.109 124.560 119.300 0.251 0.000 2.550 21 C HA -0.207 4.322 4.460 0.115 0.000 0.406 21 C C 0.929 175.968 174.990 0.082 0.000 1.366 21 C CA 1.268 60.377 59.018 0.153 0.000 1.712 21 C CB 0.557 28.396 27.740 0.166 0.000 2.613 21 C HN 0.126 8.615 8.230 0.351 -0.048 0.608 22 V N 6.039 125.980 119.914 0.045 0.000 2.358 22 V HA -0.360 3.780 4.120 0.034 0.000 0.246 22 V C 0.957 177.067 176.094 0.026 0.000 1.047 22 V CA 3.932 66.250 62.300 0.030 0.000 1.035 22 V CB -0.285 31.546 31.823 0.013 0.000 0.658 22 V HN 0.554 8.761 8.190 0.028 0.000 0.452 23 A N -1.621 121.213 122.820 0.023 0.000 1.933 23 A HA -0.154 4.174 4.320 0.015 0.000 0.218 23 A C 0.593 178.193 177.584 0.027 0.000 1.175 23 A CA 2.630 54.679 52.037 0.020 0.000 0.628 23 A CB 0.066 19.075 19.000 0.015 0.000 0.814 23 A HN 0.293 8.454 8.150 0.019 0.000 0.444 24 C N -6.812 112.512 119.300 0.040 0.000 3.722 24 C HA 0.075 4.554 4.460 0.032 0.000 0.279 24 C C -1.092 173.929 174.990 0.052 0.000 1.819 24 C CA -2.457 56.586 59.018 0.041 0.000 1.744 24 C CB -0.144 27.622 27.740 0.042 0.000 3.247 24 C HN -0.356 7.904 8.230 0.049 0.000 0.549 25 E N 0.167 120.406 120.200 0.065 0.000 2.452 25 E HA -0.438 3.960 4.350 0.095 0.009 0.155 25 E C -1.307 175.337 176.600 0.075 0.000 1.746 25 E CA 0.896 57.340 56.400 0.074 0.000 0.636 25 E CB -1.743 27.984 29.700 0.046 0.000 1.069 25 E HN 0.353 8.663 8.360 0.062 0.087 0.335 26 T N -2.161 112.465 114.554 0.120 0.000 2.918 26 T HA 0.091 4.474 4.350 0.056 0.000 0.302 26 T C -0.404 174.294 174.700 -0.004 0.000 1.045 26 T CA -1.833 60.315 62.100 0.080 0.000 1.114 26 T CB 0.228 69.201 68.868 0.175 0.000 0.965 26 T HN -0.371 8.067 8.240 0.182 -0.089 0.540 27 P HA -0.155 4.230 4.420 -0.059 0.000 0.221 27 P C -0.584 176.606 177.300 -0.183 0.000 1.145 27 P CA 0.701 63.749 63.100 -0.086 0.000 0.795 27 P CB -0.079 31.577 31.700 -0.074 0.000 0.775 28 K N -3.548 116.660 120.400 -0.320 0.000 3.898 28 K HA -0.208 3.442 4.320 -1.118 0.000 0.282 28 K C -2.497 173.832 176.600 -0.451 0.000 1.014 28 K CA -0.554 55.341 56.287 -0.653 0.000 0.848 28 K CB -0.496 31.677 32.500 -0.544 0.000 1.469 28 K HN 0.125 8.178 8.250 -0.258 0.042 0.446 29 P HA -0.008 4.309 4.420 -0.171 0.000 0.269 29 P C -0.722 176.440 177.300 -0.230 0.000 1.209 29 P CA -0.494 62.475 63.100 -0.218 0.000 0.776 29 P CB 0.661 32.271 31.700 -0.149 0.000 0.876 30 G N 1.934 110.641 108.800 -0.156 0.000 2.457 30 G HA2 0.222 4.087 3.960 -0.159 0.000 0.316 30 G HA3 0.222 4.121 3.960 -0.103 0.000 0.316 30 G C -0.940 173.910 174.900 -0.084 0.000 1.030 30 G CA -0.403 44.621 45.100 -0.127 0.000 1.073 30 G HN 0.098 8.312 8.290 -0.127 0.000 0.430 31 T N 6.173 120.683 114.554 -0.073 0.000 2.812 31 T HA 0.175 4.504 4.350 -0.035 0.000 0.282 31 T C 0.530 175.219 174.700 -0.018 0.000 0.990 31 T CA -0.793 61.284 62.100 -0.038 0.000 0.960 31 T CB 2.279 71.128 68.868 -0.032 0.000 0.948 31 T HN -0.416 7.769 8.240 -0.092 0.000 0.438 32 G N 5.058 113.851 108.800 -0.011 0.000 2.418 32 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 32 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.217 32 G C -0.988 173.917 174.900 0.008 0.000 1.158 32 G CA 0.674 45.774 45.100 -0.001 0.000 0.771 32 G HN 0.425 8.707 8.290 -0.015 0.000 0.545 33 V N -0.337 119.581 119.914 0.008 0.000 2.540 33 V HA 0.065 4.197 4.120 0.019 0.000 0.302 33 V C -0.449 175.657 176.094 0.019 0.000 1.035 33 V CA -0.533 61.776 62.300 0.015 0.000 0.873 33 V CB 2.909 34.739 31.823 0.010 0.000 0.992 33 V HN -0.469 7.722 8.190 0.002 0.000 0.428 34 K N 5.842 126.260 120.400 0.030 0.000 2.057 34 K HA -0.178 4.166 4.320 0.040 0.000 0.207 34 K C 0.160 176.776 176.600 0.027 0.000 1.049 34 K CA 1.796 58.106 56.287 0.038 0.000 0.931 34 K CB 0.295 32.826 32.500 0.052 0.000 0.714 34 K HN 0.312 8.582 8.250 0.033 0.000 0.440 35 R N 0.000 120.513 120.500 0.022 0.000 0.000 35 R HA 0.000 4.351 4.340 0.018 0.000 0.000 35 R CA 0.000 56.110 56.100 0.017 0.000 0.000 35 R CB 0.000 30.309 30.300 0.015 0.000 0.000 35 R HN 0.000 8.284 8.270 0.023 0.000 0.000