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 2kd0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH STIKLTVKFG GKSIPLSVSP DCTVKDLKSQ LQPITNVLPR DATA SEQUENCE GQKLIFKGKV LVETSTLKQS DVGSGAKLML MASQG 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 M HA 0.000 4.380 4.480 -0.167 0.000 0.227 1 M C 0.000 176.028 176.300 -0.453 0.000 1.140 1 M CA 0.000 55.137 55.300 -0.271 0.000 0.988 1 M CB 0.000 32.470 32.600 -0.216 0.000 1.302 2 G N 1.707 110.335 108.800 -0.286 0.000 2.563 2 G HA2 -0.060 3.745 3.960 -0.259 0.000 0.295 2 G HA3 -0.060 3.755 3.960 -0.241 0.000 0.295 2 G C -0.566 174.160 174.900 -0.291 0.000 0.874 2 G CA -0.034 44.897 45.100 -0.282 0.000 1.642 2 G HN 0.325 8.498 8.290 -0.195 0.000 0.483 3 H N 1.829 120.849 119.070 -0.083 0.000 3.004 3 H HA -0.195 4.408 4.556 0.079 0.000 0.316 3 H C 0.525 175.792 175.328 -0.102 0.000 1.014 3 H CA 0.057 56.081 56.048 -0.041 0.000 1.454 3 H CB 0.824 30.523 29.762 -0.106 0.000 1.472 3 H HN -0.339 7.675 8.280 -0.443 0.000 0.571 4 H N 5.731 124.862 119.070 0.101 0.000 3.232 4 H HA 0.030 4.485 4.556 -0.169 0.000 0.254 4 H C 1.052 176.423 175.328 0.072 0.000 1.213 4 H CA -0.047 56.005 56.048 0.006 0.000 1.503 4 H CB -0.955 28.863 29.762 0.094 0.000 1.563 4 H HN 0.435 9.046 8.280 0.552 0.000 0.490 5 H N 2.160 121.227 119.070 -0.004 0.000 2.553 5 H HA 0.060 4.604 4.556 -0.019 0.000 0.269 5 H C 0.203 175.586 175.328 0.092 0.000 1.011 5 H CA 0.309 56.350 56.048 -0.011 0.000 1.150 5 H CB -0.461 29.220 29.762 -0.134 0.000 1.339 5 H HN -0.061 7.917 8.280 -0.503 0.000 0.604 6 H N 1.646 120.764 119.070 0.081 0.000 2.293 6 H HA -0.240 4.356 4.556 0.067 0.000 0.300 6 H C 0.584 175.886 175.328 -0.043 0.000 1.082 6 H CA 2.722 58.802 56.048 0.053 0.000 1.308 6 H CB 0.342 30.139 29.762 0.058 0.000 1.375 6 H HN -0.103 8.012 8.280 -0.145 0.078 0.495 7 H N -1.706 117.473 119.070 0.182 0.000 2.588 7 H HA 0.115 4.628 4.556 -0.071 0.000 0.223 7 H C -0.928 174.184 175.328 -0.360 0.000 1.804 7 H CA -0.065 55.946 56.048 -0.062 0.000 1.269 7 H CB -1.739 28.013 29.762 -0.016 0.000 1.670 7 H HN -0.050 8.511 8.280 0.468 0.000 0.539 8 H N 0.017 118.857 119.070 -0.383 0.000 2.990 8 H HA 0.125 4.587 4.556 -0.156 0.000 0.343 8 H C -1.125 173.983 175.328 -0.366 0.000 1.270 8 H CA -0.430 55.465 56.048 -0.254 0.000 1.118 8 H CB 3.169 32.888 29.762 -0.072 0.000 1.861 8 H HN -0.658 7.262 8.280 -0.512 0.052 0.544 9 S N -1.415 114.290 115.700 0.007 0.000 3.358 9 S HA -0.245 4.259 4.470 0.057 0.000 0.309 9 S C -0.997 173.673 174.600 0.116 0.000 1.247 9 S CA 1.060 59.285 58.200 0.041 0.000 0.961 9 S CB -0.542 62.687 63.200 0.048 0.000 1.074 9 S HN 0.228 8.593 8.310 0.092 0.000 0.625 10 H N -1.191 117.910 119.070 0.052 0.000 2.499 10 H HA 0.137 4.708 4.556 0.026 0.000 0.352 10 H C -0.930 174.409 175.328 0.019 0.000 1.237 10 H CA 0.335 56.401 56.048 0.029 0.000 1.343 10 H CB 0.967 30.744 29.762 0.024 0.000 1.578 10 H HN -0.302 7.907 8.280 -0.015 0.061 0.577 11 S N -1.228 114.556 115.700 0.139 0.000 2.643 11 S HA 0.202 4.713 4.470 0.068 0.000 0.270 11 S C -1.486 173.132 174.600 0.030 0.000 1.166 11 S CA -1.113 57.127 58.200 0.067 0.000 0.815 11 S CB 1.627 64.857 63.200 0.049 0.000 1.139 11 S HN 0.060 8.438 8.310 0.114 0.000 0.472 12 T N 0.897 115.461 114.554 0.017 0.000 2.727 12 T HA 0.380 4.842 4.350 -0.005 -0.115 0.298 12 T C 0.415 175.109 174.700 -0.010 0.000 0.942 12 T CA -0.486 61.615 62.100 0.001 0.000 0.997 12 T CB -0.492 68.378 68.868 0.003 0.000 0.917 12 T HN 0.058 8.311 8.240 0.021 0.000 0.487 13 I N -0.194 120.361 120.570 -0.025 0.000 2.612 13 I HA 0.284 4.440 4.170 -0.024 0.000 0.295 13 I C -0.735 175.360 176.117 -0.037 0.000 1.011 13 I CA -1.656 59.623 61.300 -0.034 0.000 1.326 13 I CB 1.307 39.276 38.000 -0.053 0.000 1.427 13 I HN 0.415 8.606 8.210 -0.032 0.000 0.537 14 K N 4.148 124.527 120.400 -0.035 0.000 2.316 14 K HA 0.279 4.814 4.320 -0.026 -0.231 0.289 14 K C -0.580 175.987 176.600 -0.055 0.000 1.070 14 K CA -0.321 55.946 56.287 -0.033 0.000 0.928 14 K CB 0.362 32.850 32.500 -0.021 0.000 1.039 14 K HN -0.175 8.056 8.250 -0.031 0.000 0.480 15 L N 6.880 128.070 121.223 -0.055 0.000 2.280 15 L HA 0.316 4.588 4.340 -0.113 0.000 0.287 15 L C -0.390 176.450 176.870 -0.050 0.000 1.023 15 L CA -0.726 54.067 54.840 -0.079 0.000 0.819 15 L CB 1.069 43.076 42.059 -0.086 0.000 1.212 15 L HN 0.637 8.718 8.230 -0.040 0.125 0.420 16 T N 8.481 123.004 114.554 -0.051 0.000 2.997 16 T HA 0.145 4.620 4.350 -0.004 -0.127 0.311 16 T C -0.769 173.914 174.700 -0.027 0.000 1.079 16 T CA 0.759 62.847 62.100 -0.020 0.000 0.982 16 T CB -0.699 68.166 68.868 -0.004 0.000 1.032 16 T HN 0.655 8.852 8.240 -0.071 0.000 0.581 17 V N 8.315 128.215 119.914 -0.023 0.000 2.406 17 V HA 0.191 4.454 4.120 -0.091 -0.198 0.272 17 V C -0.854 175.211 176.094 -0.049 0.000 1.043 17 V CA -0.669 61.590 62.300 -0.068 0.000 0.915 17 V CB 0.748 32.514 31.823 -0.096 0.000 0.988 17 V HN 0.555 8.745 8.190 0.000 0.000 0.466 18 K N 7.413 127.763 120.400 -0.083 0.000 2.263 18 K HA 0.307 4.811 4.320 0.045 -0.156 0.282 18 K C -0.022 176.521 176.600 -0.095 0.000 1.089 18 K CA -1.009 55.261 56.287 -0.029 0.000 0.907 18 K CB 0.313 32.808 32.500 -0.008 0.000 1.148 18 K HN 0.645 8.835 8.250 -0.099 0.000 0.470 19 F N 6.865 126.819 119.950 0.006 0.000 2.678 19 F HA -0.056 4.474 4.527 0.006 0.000 0.358 19 F C 0.862 176.666 175.800 0.006 0.000 1.256 19 F CA 0.521 58.524 58.000 0.005 0.000 1.278 19 F CB -1.977 37.025 39.000 0.003 0.000 1.681 19 F HN 0.650 9.123 8.300 0.289 0.000 0.661 20 G N 4.159 113.018 108.800 0.098 0.000 4.862 20 G HA2 -0.473 3.512 3.960 0.042 0.000 0.344 20 G HA3 -0.473 3.538 3.960 0.085 0.000 0.344 20 G C 0.199 175.139 174.900 0.067 0.000 1.365 20 G CA 1.536 46.680 45.100 0.073 0.000 1.066 20 G HN -0.162 8.102 8.290 0.023 0.039 0.808 21 G N 1.879 110.727 108.800 0.080 0.000 3.519 21 G HA2 0.203 4.192 3.960 0.049 0.000 0.269 21 G HA3 0.203 4.192 3.960 0.048 0.000 0.269 21 G C -0.865 174.076 174.900 0.068 0.000 1.028 21 G CA -0.421 44.715 45.100 0.060 0.000 0.809 21 G HN -0.149 8.181 8.290 0.098 0.019 0.521 22 K N 2.313 122.778 120.400 0.108 0.000 2.483 22 K HA 0.349 4.712 4.320 0.071 0.000 0.256 22 K C -1.565 175.119 176.600 0.140 0.000 0.961 22 K CA -1.667 54.686 56.287 0.111 0.000 0.873 22 K CB 1.366 33.929 32.500 0.105 0.000 1.107 22 K HN -0.432 7.717 8.250 0.145 0.188 0.432 23 S N 4.863 120.617 115.700 0.090 0.000 2.422 23 S HA 0.064 4.707 4.470 0.085 -0.121 0.283 23 S C -0.402 174.250 174.600 0.086 0.000 1.163 23 S CA 0.533 58.781 58.200 0.079 0.000 1.054 23 S CB 0.350 63.578 63.200 0.048 0.000 0.967 23 S HN 0.461 8.811 8.310 0.067 0.000 0.499 24 I N 7.060 127.699 120.570 0.116 0.000 2.328 24 I HA 0.328 4.547 4.170 0.082 0.000 0.287 24 I C -1.847 174.309 176.117 0.065 0.000 1.012 24 I CA -4.465 56.900 61.300 0.110 0.000 1.195 24 I CB 0.568 38.689 38.000 0.202 0.000 1.350 24 I HN 0.769 8.945 8.210 0.127 0.111 0.464 25 P HA 0.235 4.784 4.420 0.013 -0.120 0.281 25 P C -1.524 175.788 177.300 0.019 0.000 1.286 25 P CA -0.637 62.475 63.100 0.021 0.000 0.772 25 P CB -0.043 31.666 31.700 0.016 0.000 0.862 26 L N 5.623 126.851 121.223 0.008 0.000 2.286 26 L HA 0.402 4.749 4.340 0.012 0.000 0.265 26 L C -0.233 176.632 176.870 -0.008 0.000 1.012 26 L CA -1.053 53.790 54.840 0.005 0.000 0.818 26 L CB 2.929 44.991 42.059 0.006 0.000 1.337 26 L HN 0.710 8.826 8.230 -0.001 0.114 0.438 27 S N 1.869 117.565 115.700 -0.007 0.000 2.737 27 S HA 0.818 5.587 4.470 -0.020 -0.312 0.269 27 S C -1.215 173.378 174.600 -0.011 0.000 1.150 27 S CA -0.593 57.600 58.200 -0.012 0.000 1.077 27 S CB 0.915 64.111 63.200 -0.005 0.000 1.075 27 S HN 0.004 8.313 8.310 -0.002 0.000 0.476 28 V N 0.942 120.843 119.914 -0.021 0.000 3.155 28 V HA 0.617 4.732 4.120 -0.008 0.000 0.313 28 V C -2.684 173.395 176.094 -0.025 0.000 1.162 28 V CA -3.076 59.213 62.300 -0.019 0.000 1.048 28 V CB 3.297 35.105 31.823 -0.024 0.000 1.092 28 V HN 0.032 8.203 8.190 -0.030 0.000 0.447 29 S N -0.390 115.299 115.700 -0.018 0.000 2.585 29 S HA 0.707 5.351 4.470 -0.035 -0.196 0.277 29 S C 0.225 174.781 174.600 -0.073 0.000 1.241 29 S CA -4.433 53.749 58.200 -0.030 0.000 1.041 29 S CB 1.068 64.278 63.200 0.016 0.000 0.987 29 S HN 0.368 8.673 8.310 -0.009 0.000 0.512 30 P HA -0.017 4.330 4.420 -0.123 0.000 0.231 30 P C -0.125 177.080 177.300 -0.159 0.000 1.158 30 P CA 1.246 64.243 63.100 -0.172 0.000 0.763 30 P CB -0.120 31.429 31.700 -0.252 0.000 0.805 31 D N -0.684 119.642 120.400 -0.124 0.000 2.219 31 D HA -0.130 4.476 4.640 -0.056 0.000 0.205 31 D C 0.679 176.988 176.300 0.015 0.000 0.970 31 D CA 1.995 55.985 54.000 -0.016 0.000 0.851 31 D CB 0.009 40.896 40.800 0.146 0.000 0.943 31 D HN -0.564 7.664 8.370 -0.123 0.069 0.488 32 C N -0.646 118.652 119.300 -0.004 0.000 2.656 32 C HA -0.061 4.408 4.460 0.014 0.000 0.391 32 C C -0.650 174.331 174.990 -0.015 0.000 1.300 32 C CA 0.457 59.474 59.018 -0.002 0.000 2.302 32 C CB 1.387 29.122 27.740 -0.008 0.000 2.655 32 C HN -0.219 7.860 8.230 -0.021 0.139 0.656 33 T N -2.195 112.354 114.554 -0.009 0.000 2.944 33 T HA 0.072 4.499 4.350 -0.018 -0.087 0.284 33 T C 1.310 176.000 174.700 -0.017 0.000 1.010 33 T CA -1.641 60.451 62.100 -0.013 0.000 1.025 33 T CB 1.373 70.238 68.868 -0.005 0.000 1.079 33 T HN -0.043 8.196 8.240 -0.002 0.000 0.516 34 V N -2.724 117.178 119.914 -0.019 0.000 2.720 34 V HA -0.310 3.792 4.120 -0.030 0.000 0.256 34 V C 0.930 177.016 176.094 -0.013 0.000 1.082 34 V CA 3.857 66.144 62.300 -0.022 0.000 1.101 34 V CB -0.938 30.873 31.823 -0.020 0.000 0.693 34 V HN 0.352 8.532 8.190 -0.017 0.000 0.479 35 K N 0.449 120.845 120.400 -0.007 0.000 2.057 35 K HA -0.379 3.940 4.320 -0.002 0.000 0.206 35 K C 1.031 177.631 176.600 -0.000 0.000 1.050 35 K CA 3.803 60.089 56.287 -0.002 0.000 0.935 35 K CB -0.437 32.062 32.500 -0.001 0.000 0.715 35 K HN -0.524 7.700 8.250 -0.007 0.022 0.439 36 D N 0.265 120.664 120.400 -0.001 0.000 2.123 36 D HA -0.283 4.358 4.640 0.003 0.000 0.196 36 D C 2.323 178.624 176.300 0.002 0.000 0.992 36 D CA 3.414 57.414 54.000 0.001 0.000 0.833 36 D CB 0.175 40.975 40.800 0.000 0.000 0.954 36 D HN -0.381 7.906 8.370 -0.003 0.081 0.455 37 L N -1.252 119.969 121.223 -0.003 0.000 2.012 37 L HA -0.459 3.883 4.340 0.002 0.000 0.210 37 L C 1.905 178.782 176.870 0.012 0.000 1.073 37 L CA 2.957 57.796 54.840 -0.001 0.000 0.748 37 L CB -0.310 41.739 42.059 -0.017 0.000 0.891 37 L HN -0.089 8.135 8.230 -0.009 0.001 0.431 38 K N -1.390 119.015 120.400 0.009 0.000 2.074 38 K HA -0.451 3.887 4.320 0.029 0.000 0.209 38 K C 2.734 179.350 176.600 0.027 0.000 1.048 38 K CA 3.543 59.842 56.287 0.020 0.000 0.926 38 K CB -0.452 32.056 32.500 0.012 0.000 0.713 38 K HN -0.489 7.692 8.250 0.000 0.069 0.444 39 S N -1.610 114.101 115.700 0.017 0.000 2.383 39 S HA -0.147 4.334 4.470 0.017 0.000 0.227 39 S C 1.791 176.402 174.600 0.018 0.000 1.026 39 S CA 2.410 60.619 58.200 0.016 0.000 0.981 39 S CB -0.291 62.914 63.200 0.009 0.000 0.818 39 S HN -0.356 7.882 8.310 0.012 0.080 0.472 40 Q N 0.325 120.137 119.800 0.019 0.000 2.083 40 Q HA -0.233 4.116 4.340 0.015 0.000 0.198 40 Q C 2.246 178.265 176.000 0.032 0.000 0.969 40 Q CA 2.785 58.600 55.803 0.020 0.000 0.838 40 Q CB 0.520 29.268 28.738 0.017 0.000 0.900 40 Q HN -0.307 7.884 8.270 0.017 0.089 0.436 41 L N -2.366 118.888 121.223 0.051 0.000 2.217 41 L HA -0.236 4.148 4.340 0.074 0.000 0.211 41 L C 1.579 178.491 176.870 0.070 0.000 1.107 41 L CA 2.063 56.954 54.840 0.084 0.000 0.783 41 L CB -0.251 41.899 42.059 0.152 0.000 0.919 41 L HN 0.298 8.557 8.230 0.048 0.000 0.442 42 Q N 1.384 121.218 119.800 0.056 0.000 2.045 42 Q HA -0.235 4.139 4.340 0.057 0.000 0.206 42 Q C -0.648 175.364 176.000 0.020 0.000 0.991 42 Q CA 4.990 60.818 55.803 0.042 0.000 0.851 42 Q CB -1.721 27.036 28.738 0.032 0.000 0.911 42 Q HN -0.230 8.070 8.270 0.050 0.000 0.418 43 P HA -0.091 4.328 4.420 -0.001 0.000 0.226 43 P C -0.226 177.070 177.300 -0.008 0.000 1.153 43 P CA 1.943 65.043 63.100 0.001 0.000 0.777 43 P CB -0.231 31.470 31.700 0.002 0.000 0.794 44 I N -1.923 118.644 120.570 -0.006 0.000 2.385 44 I HA -0.137 4.019 4.170 -0.024 0.000 0.244 44 I C 1.813 177.894 176.117 -0.060 0.000 1.089 44 I CA 2.266 63.552 61.300 -0.023 0.000 1.410 44 I CB 0.518 38.513 38.000 -0.007 0.000 1.117 44 I HN -0.238 7.802 8.210 0.008 0.175 0.429 45 T N -3.340 111.172 114.554 -0.070 0.000 3.051 45 T HA -0.048 4.167 4.350 -0.225 0.000 0.255 45 T C 0.836 175.474 174.700 -0.104 0.000 1.085 45 T CA 0.656 62.654 62.100 -0.169 0.000 1.109 45 T CB 1.714 70.406 68.868 -0.293 0.000 0.921 45 T HN 0.215 8.443 8.240 -0.020 0.000 0.488 46 N N -1.401 117.276 118.700 -0.038 0.000 2.776 46 N HA -0.353 4.507 4.740 -0.006 -0.124 0.250 46 N C -1.759 173.752 175.510 0.002 0.000 1.112 46 N CA 1.287 54.327 53.050 -0.018 0.000 0.733 46 N CB -0.911 37.557 38.487 -0.031 0.000 1.097 46 N HN -0.060 8.214 8.380 -0.020 0.094 0.558 47 V N -0.130 119.803 119.914 0.032 0.000 2.483 47 V HA 0.150 4.296 4.120 0.044 0.000 0.295 47 V C -1.154 174.979 176.094 0.067 0.000 1.035 47 V CA -2.464 59.875 62.300 0.065 0.000 0.896 47 V CB 2.061 33.966 31.823 0.138 0.000 0.986 47 V HN -0.959 7.220 8.190 0.040 0.036 0.447 48 L N 6.885 128.138 121.223 0.050 0.000 2.578 48 L HA -0.019 4.339 4.340 0.031 0.000 0.279 48 L C -0.229 176.667 176.870 0.042 0.000 1.227 48 L CA -0.502 54.361 54.840 0.038 0.000 0.900 48 L CB -0.879 41.197 42.059 0.029 0.000 1.144 48 L HN 0.435 8.693 8.230 0.045 0.000 0.496 49 P HA -0.208 4.233 4.420 0.035 0.000 0.218 49 P C 1.229 178.540 177.300 0.019 0.000 1.149 49 P CA 2.374 65.491 63.100 0.028 0.000 0.817 49 P CB 0.311 32.023 31.700 0.021 0.000 0.785 50 R N -2.591 117.920 120.500 0.017 0.000 2.092 50 R HA -0.300 4.045 4.340 0.009 0.000 0.231 50 R C 1.974 178.281 176.300 0.013 0.000 1.119 50 R CA 2.947 59.054 56.100 0.012 0.000 0.970 50 R CB -0.370 29.937 30.300 0.011 0.000 0.864 50 R HN 0.135 8.396 8.270 0.019 0.020 0.440 51 G N -3.287 105.525 108.800 0.020 0.000 2.464 51 G HA2 -0.137 3.833 3.960 0.016 0.000 0.217 51 G HA3 -0.137 3.842 3.960 0.031 0.000 0.217 51 G C 0.201 175.111 174.900 0.016 0.000 1.138 51 G CA 0.084 45.197 45.100 0.022 0.000 0.793 51 G HN -0.715 7.492 8.290 0.025 0.098 0.539 52 Q N 2.004 121.815 119.800 0.019 0.000 2.580 52 Q HA -0.277 4.048 4.340 -0.024 0.000 0.232 52 Q C -0.876 175.104 176.000 -0.033 0.000 1.326 52 Q CA -0.156 55.641 55.803 -0.010 0.000 0.887 52 Q CB -1.401 27.343 28.738 0.009 0.000 1.617 52 Q HN -0.429 7.765 8.270 0.029 0.093 0.554 53 K N 3.475 123.851 120.400 -0.040 0.000 2.250 53 K HA 0.031 4.337 4.320 -0.023 0.000 0.285 53 K C -1.286 175.284 176.600 -0.051 0.000 1.097 53 K CA -0.628 55.639 56.287 -0.034 0.000 0.913 53 K CB 0.343 32.830 32.500 -0.022 0.000 1.179 53 K HN -0.011 8.194 8.250 -0.040 0.021 0.462 54 L N 5.524 126.721 121.223 -0.043 0.000 2.369 54 L HA 0.038 4.452 4.340 -0.066 -0.114 0.279 54 L C -0.945 175.927 176.870 0.004 0.000 1.108 54 L CA -0.030 54.787 54.840 -0.039 0.000 0.852 54 L CB 0.330 42.366 42.059 -0.039 0.000 1.169 54 L HN 0.188 8.398 8.230 -0.033 0.000 0.452 55 I N 3.085 123.668 120.570 0.022 0.000 2.448 55 I HA 0.324 4.685 4.170 0.052 -0.159 0.281 55 I C -1.864 174.335 176.117 0.136 0.000 1.027 55 I CA -0.887 60.445 61.300 0.053 0.000 1.111 55 I CB 1.332 39.342 38.000 0.016 0.000 1.236 55 I HN 0.744 8.955 8.210 0.002 0.000 0.452 56 F N 7.967 127.897 119.950 -0.033 0.000 2.551 56 F HA 0.493 5.002 4.527 -0.029 0.000 0.316 56 F C -0.551 175.236 175.800 -0.022 0.000 1.089 56 F CA -1.835 56.148 58.000 -0.029 0.000 0.915 56 F CB 4.226 43.208 39.000 -0.029 0.000 1.186 56 F HN 0.586 8.994 8.300 0.180 0.000 0.456 57 K N 3.886 123.798 120.400 -0.814 0.000 3.341 57 K HA -0.345 3.600 4.320 -0.624 0.000 0.305 57 K C -0.360 176.091 176.600 -0.248 0.000 1.270 57 K CA 0.717 56.662 56.287 -0.569 0.000 0.897 57 K CB -2.270 29.954 32.500 -0.460 0.000 1.264 57 K HN 0.785 8.352 8.250 -1.139 0.000 0.468 58 G N -3.947 104.754 108.800 -0.166 0.000 2.160 58 G HA2 -0.303 3.622 3.960 -0.060 0.000 0.251 58 G HA3 -0.303 3.607 3.960 -0.085 0.000 0.251 58 G C -1.046 173.819 174.900 -0.057 0.000 1.008 58 G CA 0.273 45.322 45.100 -0.085 0.000 0.724 58 G HN 0.167 8.321 8.290 -0.173 0.032 0.514 59 K N 0.114 120.485 120.400 -0.048 0.000 2.463 59 K HA 0.333 4.642 4.320 -0.019 0.000 0.255 59 K C -1.432 175.178 176.600 0.017 0.000 0.942 59 K CA -1.492 54.784 56.287 -0.017 0.000 0.814 59 K CB 2.395 34.882 32.500 -0.022 0.000 1.122 59 K HN -0.331 7.697 8.250 -0.063 0.184 0.425 60 V N 6.948 126.868 119.914 0.011 0.000 2.572 60 V HA 0.127 4.443 4.120 0.023 -0.182 0.291 60 V C -0.632 175.475 176.094 0.022 0.000 1.039 60 V CA -0.204 62.105 62.300 0.016 0.000 1.055 60 V CB 0.483 32.309 31.823 0.005 0.000 0.969 60 V HN 0.330 8.521 8.190 0.002 0.000 0.482 61 L N 8.745 129.983 121.223 0.026 0.000 2.375 61 L HA 0.054 4.411 4.340 0.029 0.000 0.271 61 L C -0.436 176.440 176.870 0.010 0.000 1.107 61 L CA -1.866 52.988 54.840 0.024 0.000 0.806 61 L CB -0.257 41.817 42.059 0.026 0.000 1.146 61 L HN 0.189 8.434 8.230 0.025 0.000 0.447 62 V N 1.518 121.437 119.914 0.008 0.000 2.617 62 V HA 0.121 4.243 4.120 0.003 0.000 0.298 62 V C 1.340 177.435 176.094 0.001 0.000 1.048 62 V CA -1.770 60.532 62.300 0.004 0.000 0.964 62 V CB 1.535 33.361 31.823 0.004 0.000 1.004 62 V HN -0.171 8.026 8.190 0.012 0.000 0.466 63 E N 3.731 123.932 120.200 0.000 0.000 2.187 63 E HA -0.413 3.936 4.350 -0.002 0.000 0.199 63 E C 1.034 177.633 176.600 -0.001 0.000 1.004 63 E CA 3.870 60.270 56.400 -0.001 0.000 0.813 63 E CB -0.348 29.352 29.700 0.001 0.000 0.736 63 E HN 0.633 8.994 8.360 0.001 0.000 0.468 64 T N -7.226 107.328 114.554 -0.000 0.000 3.055 64 T HA -0.141 4.208 4.350 -0.001 0.000 0.265 64 T C -0.137 174.561 174.700 -0.002 0.000 1.111 64 T CA 1.068 63.168 62.100 -0.001 0.000 1.118 64 T CB -0.162 68.706 68.868 -0.000 0.000 0.909 64 T HN -0.330 7.878 8.240 0.001 0.032 0.501 65 S N 3.710 119.409 115.700 -0.002 0.000 2.499 65 S HA 0.302 5.044 4.470 -0.003 -0.274 0.275 65 S C 0.308 174.902 174.600 -0.010 0.000 1.257 65 S CA -1.518 56.680 58.200 -0.003 0.000 1.050 65 S CB 0.936 64.139 63.200 0.005 0.000 0.937 65 S HN -0.349 7.786 8.310 -0.000 0.174 0.490 66 T N 1.698 116.242 114.554 -0.016 0.000 2.816 66 T HA 0.136 4.576 4.350 -0.026 -0.106 0.282 66 T C 1.564 176.241 174.700 -0.038 0.000 0.993 66 T CA -1.325 60.758 62.100 -0.028 0.000 0.994 66 T CB 1.521 70.368 68.868 -0.036 0.000 1.025 66 T HN 0.168 8.583 8.240 -0.014 -0.183 0.529 67 L N -0.429 120.761 121.223 -0.056 0.000 2.081 67 L HA -0.407 3.884 4.340 -0.081 0.000 0.212 67 L C 1.973 178.804 176.870 -0.064 0.000 1.080 67 L CA 3.689 58.483 54.840 -0.075 0.000 0.754 67 L CB -1.540 40.463 42.059 -0.092 0.000 0.893 67 L HN 0.039 8.235 8.230 -0.057 0.000 0.433 68 K N -1.610 118.754 120.400 -0.060 0.000 2.025 68 K HA -0.332 3.964 4.320 -0.040 0.000 0.207 68 K C 3.017 179.608 176.600 -0.015 0.000 1.049 68 K CA 3.144 59.406 56.287 -0.043 0.000 0.933 68 K CB -0.319 32.148 32.500 -0.056 0.000 0.714 68 K HN -0.125 8.077 8.250 -0.072 0.005 0.438 69 Q N -2.883 116.908 119.800 -0.014 0.000 2.364 69 Q HA -0.191 4.151 4.340 0.005 0.000 0.207 69 Q C 1.180 177.192 176.000 0.019 0.000 0.970 69 Q CA 2.251 58.055 55.803 0.001 0.000 0.888 69 Q CB 0.223 28.959 28.738 -0.004 0.000 0.951 69 Q HN -0.502 7.684 8.270 -0.026 0.069 0.469 70 S N -3.746 111.966 115.700 0.020 0.000 2.572 70 S HA 0.039 4.551 4.470 0.069 0.000 0.228 70 S C -0.793 173.884 174.600 0.129 0.000 0.963 70 S CA 0.753 58.987 58.200 0.057 0.000 0.939 70 S CB 0.552 63.763 63.200 0.019 0.000 0.804 70 S HN -0.261 7.876 8.310 -0.002 0.172 0.480 71 D N -2.602 117.859 120.400 0.102 0.000 3.077 71 D HA -0.418 4.284 4.640 0.104 0.000 0.217 71 D C -1.176 175.218 176.300 0.156 0.000 1.162 71 D CA 1.890 55.990 54.000 0.167 0.000 0.943 71 D CB -1.693 39.259 40.800 0.252 0.000 1.122 71 D HN -0.267 7.959 8.370 0.055 0.178 0.413 72 V N -0.050 119.831 119.914 -0.054 0.000 2.649 72 V HA -0.097 3.681 4.120 -0.569 0.000 0.292 72 V C -0.970 175.031 176.094 -0.155 0.000 1.055 72 V CA 0.883 63.011 62.300 -0.286 0.000 1.023 72 V CB 0.762 32.386 31.823 -0.333 0.000 0.992 72 V HN -0.294 7.821 8.190 -0.039 0.052 0.480 73 G N 3.437 112.138 108.800 -0.165 0.000 2.766 73 G HA2 0.091 4.005 3.960 -0.077 0.000 0.288 73 G HA3 0.091 4.027 3.960 -0.040 0.000 0.288 73 G C -2.340 172.508 174.900 -0.086 0.000 1.408 73 G CA -1.356 43.693 45.100 -0.084 0.000 0.852 73 G HN -0.251 7.885 8.290 -0.257 0.000 0.487 74 S N 1.059 116.729 115.700 -0.050 0.000 2.507 74 S HA -0.477 4.184 4.470 -0.051 -0.222 0.299 74 S C 1.137 175.720 174.600 -0.028 0.000 1.214 74 S CA 1.848 60.025 58.200 -0.039 0.000 1.137 74 S CB -0.593 62.594 63.200 -0.021 0.000 1.009 74 S HN 0.101 8.389 8.310 -0.037 0.000 0.512 75 G N 6.822 115.600 108.800 -0.036 0.000 2.154 75 G HA2 -0.362 3.590 3.960 -0.014 0.000 0.186 75 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.186 75 G C -1.470 173.419 174.900 -0.017 0.000 1.000 75 G CA -0.240 44.850 45.100 -0.017 0.000 0.664 75 G HN 0.681 8.822 8.290 -0.051 0.118 0.513 76 A N 0.837 123.608 122.820 -0.082 0.000 2.409 76 A HA 0.037 4.358 4.320 0.002 0.000 0.262 76 A C -1.015 176.511 177.584 -0.097 0.000 1.113 76 A CA -0.141 51.807 52.037 -0.148 0.000 0.790 76 A CB 0.797 19.492 19.000 -0.507 0.000 1.046 76 A HN -0.412 7.673 8.150 -0.109 0.000 0.496 77 K N 4.266 124.713 120.400 0.078 0.000 2.219 77 K HA 0.104 4.559 4.320 0.030 -0.117 0.280 77 K C -0.854 175.830 176.600 0.139 0.000 1.104 77 K CA -0.783 55.562 56.287 0.097 0.000 0.925 77 K CB -0.651 31.927 32.500 0.130 0.000 1.261 77 K HN 0.272 8.668 8.250 0.243 0.000 0.445 78 L N 5.055 126.283 121.223 0.009 0.000 2.261 78 L HA 0.167 4.581 4.340 0.122 0.000 0.289 78 L C -1.036 175.833 176.870 -0.002 0.000 1.059 78 L CA -1.141 53.704 54.840 0.008 0.000 0.816 78 L CB 0.632 42.629 42.059 -0.102 0.000 1.191 78 L HN 0.682 8.785 8.230 -0.038 0.105 0.431 79 M N 5.682 125.303 119.600 0.035 0.000 2.184 79 M HA 0.029 4.492 4.480 -0.029 0.000 0.351 79 M C -2.557 173.702 176.300 -0.069 0.000 1.395 79 M CA 0.265 55.556 55.300 -0.014 0.000 1.117 79 M CB 1.175 33.780 32.600 0.009 0.000 1.708 79 M HN -0.109 8.243 8.290 0.104 0.000 0.468 80 L N 8.198 129.335 121.223 -0.144 0.000 2.301 80 L HA 0.583 5.029 4.340 -0.165 -0.205 0.278 80 L C -1.560 175.213 176.870 -0.161 0.000 1.022 80 L CA -1.543 53.164 54.840 -0.222 0.000 0.854 80 L CB 1.663 43.427 42.059 -0.493 0.000 1.226 80 L HN 0.058 8.202 8.230 -0.144 0.000 0.429 81 M N 8.371 127.917 119.600 -0.089 0.000 2.821 81 M HA 0.021 4.482 4.480 -0.031 0.000 0.305 81 M C -1.910 174.374 176.300 -0.027 0.000 1.466 81 M CA 0.133 55.408 55.300 -0.042 0.000 1.526 81 M CB -1.376 31.210 32.600 -0.022 0.000 1.321 81 M HN 0.035 8.278 8.290 -0.078 0.000 0.492 82 A N 5.389 128.207 122.820 -0.004 0.000 2.470 82 A HA 0.448 4.797 4.320 0.049 0.000 0.271 82 A C -1.155 176.491 177.584 0.102 0.000 1.269 82 A CA -1.207 50.870 52.037 0.066 0.000 0.828 82 A CB 3.201 22.282 19.000 0.134 0.000 1.374 82 A HN -0.197 7.948 8.150 -0.008 0.000 0.454 83 S N -1.270 114.506 115.700 0.127 0.000 2.530 83 S HA 0.151 4.668 4.470 0.077 0.000 0.322 83 S C -0.054 174.602 174.600 0.094 0.000 1.085 83 S CA -0.377 57.878 58.200 0.091 0.000 1.096 83 S CB 0.026 63.261 63.200 0.058 0.000 0.988 83 S HN 0.023 8.424 8.310 0.151 0.000 0.466 84 Q N 6.560 126.407 119.800 0.078 0.000 2.408 84 Q HA 0.077 4.427 4.340 0.018 0.000 0.205 84 Q C 0.476 176.485 176.000 0.016 0.000 0.919 84 Q CA -0.039 55.788 55.803 0.040 0.000 0.932 84 Q CB 0.811 29.578 28.738 0.048 0.000 1.058 84 Q HN 0.467 8.784 8.270 0.079 0.000 0.517 85 G N 0.000 108.814 108.800 0.023 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 85 G CA 0.000 45.108 45.100 0.013 0.000 0.502 85 G HN 0.000 8.262 8.290 0.034 0.048 0.925