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 2hh3_1_A DATA FIRST_RESID 12 DATA SEQUENCE GIDVPVPRHS VGVVIGRSGE MIKKIQNDAG VRIQFKQDDG TGPEKIAHIM DATA SEQUENCE GPPDRCEHAA RIINDLLQSL R 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.000 12 G HA3 0.000 3.886 3.960 -0.123 0.000 0.000 12 G C 0.000 174.957 174.900 0.094 0.000 0.000 12 G CA 0.000 45.092 45.100 -0.014 0.000 0.000 13 I N -3.608 117.043 120.570 0.135 0.000 2.608 13 I HA 0.463 4.720 4.170 0.145 0.000 0.295 13 I C -2.115 174.163 176.117 0.269 0.000 1.049 13 I CA -1.609 59.791 61.300 0.167 0.000 1.063 13 I CB 3.517 41.576 38.000 0.098 0.000 1.248 13 I HN 0.553 8.708 8.210 0.089 0.107 0.424 14 D N 5.403 125.892 120.400 0.150 0.000 2.359 14 D HA 0.176 4.880 4.640 0.107 0.000 0.230 14 D C -0.741 175.590 176.300 0.052 0.000 1.118 14 D CA 0.224 54.260 54.000 0.060 0.000 0.844 14 D CB 0.688 41.444 40.800 -0.074 0.000 1.059 14 D HN 0.149 8.579 8.370 0.101 0.000 0.493 15 V N 3.329 123.285 119.914 0.070 0.000 2.495 15 V HA 0.486 4.630 4.120 0.040 0.000 0.298 15 V C -2.303 173.805 176.094 0.024 0.000 1.031 15 V CA -4.033 58.299 62.300 0.054 0.000 0.871 15 V CB 2.438 34.308 31.823 0.078 0.000 0.988 15 V HN 0.312 8.561 8.190 0.099 0.000 0.432 16 P HA 0.245 4.806 4.420 -0.041 -0.166 0.271 16 P C -1.797 175.482 177.300 -0.035 0.000 1.233 16 P CA -0.012 63.074 63.100 -0.024 0.000 0.764 16 P CB 0.028 31.718 31.700 -0.016 0.000 0.825 17 V N 5.795 125.654 119.914 -0.091 0.000 2.447 17 V HA 0.464 4.546 4.120 -0.064 0.000 0.292 17 V C -2.822 173.178 176.094 -0.157 0.000 1.021 17 V CA -4.385 57.838 62.300 -0.128 0.000 0.850 17 V CB 3.829 35.520 31.823 -0.219 0.000 1.005 17 V HN 1.051 9.061 8.190 -0.117 0.110 0.426 18 P HA 0.073 4.600 4.420 -0.045 -0.134 0.262 18 P C 0.042 177.302 177.300 -0.067 0.000 1.182 18 P CA 0.434 63.505 63.100 -0.049 0.000 0.761 18 P CB 0.264 31.968 31.700 0.005 0.000 0.795 19 R N 2.957 123.428 120.500 -0.049 0.000 2.237 19 R HA -0.241 4.031 4.340 -0.113 0.000 0.219 19 R C 1.416 177.738 176.300 0.037 0.000 1.080 19 R CA 2.677 58.750 56.100 -0.045 0.000 0.995 19 R CB -0.276 30.005 30.300 -0.031 0.000 0.875 19 R HN 0.340 8.480 8.270 -0.038 0.108 0.462 20 H N -3.363 115.679 119.070 -0.046 0.000 2.551 20 H HA 0.059 4.604 4.556 -0.019 0.000 0.266 20 H C 0.163 175.481 175.328 -0.017 0.000 0.964 20 H CA 1.167 57.200 56.048 -0.025 0.000 1.180 20 H CB 0.142 29.892 29.762 -0.020 0.000 1.408 20 H HN 0.070 8.376 8.280 0.128 0.052 0.563 21 S N -1.180 114.493 115.700 -0.046 0.000 2.506 21 S HA 0.155 4.542 4.470 -0.139 0.000 0.219 21 S C 1.419 175.995 174.600 -0.040 0.000 1.031 21 S CA 0.928 59.083 58.200 -0.074 0.000 0.911 21 S CB 1.758 64.942 63.200 -0.027 0.000 0.812 21 S HN -0.139 7.959 8.310 -0.004 0.210 0.497 22 V N -0.535 119.354 119.914 -0.043 0.000 2.688 22 V HA -0.331 3.842 4.120 0.089 0.000 0.256 22 V C 1.315 177.468 176.094 0.099 0.000 1.084 22 V CA 3.533 65.850 62.300 0.029 0.000 1.103 22 V CB -1.244 30.521 31.823 -0.096 0.000 0.688 22 V HN -0.101 8.046 8.190 -0.071 0.000 0.480 23 G N -0.231 108.581 108.800 0.020 0.000 2.442 23 G HA2 -0.292 3.692 3.960 0.041 0.000 0.219 23 G HA3 -0.292 3.651 3.960 -0.027 0.000 0.219 23 G C 1.345 176.253 174.900 0.014 0.000 1.141 23 G CA 2.243 47.350 45.100 0.012 0.000 0.763 23 G HN 0.392 8.637 8.290 -0.024 0.031 0.554 24 V N 1.361 121.274 119.914 -0.002 0.000 2.488 24 V HA -0.291 3.827 4.120 -0.004 0.000 0.246 24 V C 1.217 177.333 176.094 0.036 0.000 1.046 24 V CA 2.609 64.911 62.300 0.003 0.000 1.053 24 V CB -0.252 31.562 31.823 -0.014 0.000 0.679 24 V HN -0.384 7.675 8.190 -0.023 0.117 0.458 25 V N -1.978 117.983 119.914 0.078 0.000 2.427 25 V HA -0.333 3.835 4.120 0.080 0.000 0.248 25 V C 1.244 177.390 176.094 0.087 0.000 1.051 25 V CA 3.304 65.674 62.300 0.117 0.000 1.048 25 V CB -0.194 31.780 31.823 0.253 0.000 0.666 25 V HN -0.563 7.596 8.190 0.081 0.080 0.456 26 I N -5.423 115.210 120.570 0.106 0.000 2.406 26 I HA -0.311 3.851 4.170 -0.014 0.000 0.249 26 I C 0.829 176.955 176.117 0.016 0.000 1.122 26 I CA -0.070 61.257 61.300 0.045 0.000 1.431 26 I CB 0.117 38.170 38.000 0.089 0.000 1.087 26 I HN -0.165 8.026 8.210 0.143 0.104 0.424 27 G N -0.568 108.245 108.800 0.023 0.000 2.557 27 G HA2 -0.443 3.521 3.960 0.007 0.000 0.292 27 G HA3 -0.443 3.518 3.960 0.002 0.000 0.292 27 G C -1.114 173.790 174.900 0.006 0.000 1.162 27 G CA 0.625 45.730 45.100 0.008 0.000 0.964 27 G HN -0.242 8.069 8.290 0.035 0.000 0.541 28 R N 4.324 124.824 120.500 -0.000 0.000 2.534 28 R HA 0.291 4.634 4.340 0.004 0.000 0.301 28 R C -0.147 176.149 176.300 -0.006 0.000 0.961 28 R CA -1.264 54.836 56.100 -0.001 0.000 0.871 28 R CB 1.356 31.655 30.300 -0.002 0.000 1.170 28 R HN 0.085 8.353 8.270 -0.004 0.000 0.446 29 S N 1.350 117.047 115.700 -0.005 0.000 2.769 29 S HA -0.374 4.092 4.470 -0.007 0.000 0.264 29 S C -0.125 174.461 174.600 -0.023 0.000 1.288 29 S CA 1.693 59.887 58.200 -0.011 0.000 1.378 29 S CB -0.527 62.666 63.200 -0.013 0.000 1.702 29 S HN 1.120 9.430 8.310 0.001 0.000 0.656 30 G N -2.423 106.361 108.800 -0.026 0.000 2.141 30 G HA2 -0.476 3.563 3.960 -0.055 0.000 0.242 30 G HA3 -0.476 3.442 3.960 -0.070 0.000 0.242 30 G C 0.325 175.193 174.900 -0.053 0.000 0.982 30 G CA 0.359 45.427 45.100 -0.053 0.000 0.662 30 G HN -0.326 7.857 8.290 -0.014 0.099 0.527 31 E N 1.335 121.515 120.200 -0.034 0.000 2.118 31 E HA -0.389 3.940 4.350 -0.034 0.000 0.195 31 E C 1.082 177.663 176.600 -0.032 0.000 0.992 31 E CA 2.995 59.376 56.400 -0.031 0.000 0.804 31 E CB 0.006 29.693 29.700 -0.020 0.000 0.741 31 E HN 0.124 8.294 8.360 -0.025 0.174 0.458 32 M N -0.991 118.593 119.600 -0.026 0.000 2.099 32 M HA -0.260 4.208 4.480 -0.019 0.000 0.262 32 M C 1.509 177.789 176.300 -0.034 0.000 1.067 32 M CA 2.605 57.892 55.300 -0.021 0.000 1.124 32 M CB -0.186 32.410 32.600 -0.008 0.000 1.353 32 M HN -0.641 7.625 8.290 -0.022 0.011 0.410 33 I N -0.804 119.733 120.570 -0.055 0.000 2.546 33 I HA -0.476 3.658 4.170 -0.060 0.000 0.255 33 I C 1.279 177.342 176.117 -0.090 0.000 1.163 33 I CA 2.664 63.911 61.300 -0.087 0.000 1.457 33 I CB -0.403 37.490 38.000 -0.178 0.000 1.092 33 I HN -0.654 7.522 8.210 -0.055 0.000 0.434 34 K N -0.048 120.305 120.400 -0.078 0.000 2.097 34 K HA -0.385 3.889 4.320 -0.078 0.000 0.205 34 K C 2.131 178.699 176.600 -0.054 0.000 1.050 34 K CA 3.814 60.061 56.287 -0.067 0.000 0.938 34 K CB -0.394 32.072 32.500 -0.056 0.000 0.718 34 K HN 0.176 8.280 8.250 -0.073 0.103 0.442 35 K N 0.120 120.493 120.400 -0.044 0.000 2.148 35 K HA -0.207 4.092 4.320 -0.035 0.000 0.204 35 K C 2.338 178.914 176.600 -0.040 0.000 1.050 35 K CA 2.162 58.427 56.287 -0.036 0.000 0.942 35 K CB -0.810 31.674 32.500 -0.026 0.000 0.724 35 K HN -0.449 7.682 8.250 -0.043 0.093 0.446 36 I N -0.595 119.950 120.570 -0.042 0.000 2.163 36 I HA -0.583 3.564 4.170 -0.038 0.000 0.240 36 I C 1.512 177.593 176.117 -0.061 0.000 1.081 36 I CA 4.500 65.774 61.300 -0.044 0.000 1.353 36 I CB -0.156 37.824 38.000 -0.032 0.000 1.054 36 I HN -0.151 7.939 8.210 -0.042 0.095 0.407 37 Q N -2.079 117.682 119.800 -0.065 0.000 2.181 37 Q HA -0.483 3.814 4.340 -0.072 0.000 0.205 37 Q C 2.529 178.488 176.000 -0.068 0.000 0.980 37 Q CA 3.441 59.202 55.803 -0.070 0.000 0.862 37 Q CB -0.280 28.414 28.738 -0.074 0.000 0.905 37 Q HN 0.206 8.435 8.270 -0.067 0.000 0.429 38 N N -0.250 118.414 118.700 -0.060 0.000 2.062 38 N HA -0.260 4.450 4.740 -0.051 0.000 0.191 38 N C 1.628 177.102 175.510 -0.061 0.000 1.042 38 N CA 3.175 56.193 53.050 -0.053 0.000 0.845 38 N CB 0.047 38.508 38.487 -0.043 0.000 1.024 38 N HN 0.005 8.139 8.380 -0.057 0.213 0.424 39 D N -1.000 119.361 120.400 -0.065 0.000 2.234 39 D HA -0.107 4.497 4.640 -0.060 0.000 0.205 39 D C 0.601 176.823 176.300 -0.129 0.000 0.962 39 D CA 2.899 56.854 54.000 -0.075 0.000 0.855 39 D CB 0.141 40.907 40.800 -0.057 0.000 0.951 39 D HN -0.359 7.975 8.370 -0.060 0.000 0.500 40 A N -4.673 118.056 122.820 -0.153 0.000 2.021 40 A HA 0.126 4.204 4.320 -0.403 0.000 0.216 40 A C 0.505 177.984 177.584 -0.175 0.000 1.163 40 A CA 0.646 52.537 52.037 -0.243 0.000 0.676 40 A CB 0.752 19.631 19.000 -0.202 0.000 0.818 40 A HN 0.134 8.198 8.150 -0.115 0.018 0.453 41 G N -2.290 106.444 108.800 -0.110 0.000 2.248 41 G HA2 -0.257 3.693 3.960 -0.066 0.000 0.263 41 G HA3 -0.257 3.658 3.960 -0.075 0.000 0.263 41 G C -1.055 173.803 174.900 -0.070 0.000 1.082 41 G CA 0.182 45.234 45.100 -0.079 0.000 0.863 41 G HN -0.264 7.780 8.290 -0.100 0.186 0.495 42 V N -7.388 112.483 119.914 -0.072 0.000 3.156 42 V HA 0.792 4.958 4.120 -0.059 -0.082 0.311 42 V C -2.132 173.923 176.094 -0.065 0.000 1.208 42 V CA -3.334 58.928 62.300 -0.064 0.000 1.063 42 V CB 2.953 34.740 31.823 -0.059 0.000 1.098 42 V HN -0.524 7.620 8.190 -0.076 0.000 0.452 43 R N -0.975 119.484 120.500 -0.068 0.000 2.480 43 R HA 0.357 4.817 4.340 -0.073 -0.164 0.306 43 R C -1.661 174.597 176.300 -0.069 0.000 0.958 43 R CA -1.886 54.170 56.100 -0.073 0.000 0.861 43 R CB 1.814 32.067 30.300 -0.077 0.000 1.171 43 R HN -0.338 7.890 8.270 -0.070 0.000 0.445 44 I N 5.928 126.452 120.570 -0.077 0.000 2.390 44 I HA 0.281 4.641 4.170 -0.003 -0.192 0.283 44 I C -1.417 174.638 176.117 -0.102 0.000 1.016 44 I CA -0.990 60.272 61.300 -0.063 0.000 1.151 44 I CB 1.260 39.206 38.000 -0.091 0.000 1.293 44 I HN 0.428 8.752 8.210 -0.095 -0.171 0.458 45 Q N 7.650 127.461 119.800 0.018 0.000 2.348 45 Q HA 0.305 4.610 4.340 -0.059 0.000 0.265 45 Q C -1.321 174.817 176.000 0.229 0.000 0.998 45 Q CA -2.245 53.588 55.803 0.050 0.000 0.831 45 Q CB 2.040 30.831 28.738 0.088 0.000 1.251 45 Q HN 0.126 8.339 8.270 0.086 0.108 0.456 46 F N 8.455 128.431 119.950 0.043 0.000 2.466 46 F HA 0.185 4.889 4.527 0.038 -0.154 0.363 46 F C 1.088 176.905 175.800 0.028 0.000 1.109 46 F CA -1.818 56.202 58.000 0.034 0.000 1.161 46 F CB -0.834 38.179 39.000 0.021 0.000 1.117 46 F HN 0.657 8.968 8.300 0.018 0.000 0.539 47 K N 5.081 125.600 120.400 0.197 0.000 2.118 47 K HA 0.104 4.481 4.320 0.096 0.000 0.240 47 K C 0.510 177.144 176.600 0.056 0.000 1.035 47 K CA -0.460 55.881 56.287 0.091 0.000 0.899 47 K CB 0.734 33.250 32.500 0.028 0.000 1.085 47 K HN 0.490 8.858 8.250 0.197 0.000 0.498 48 Q N -0.724 119.094 119.800 0.031 0.000 1.998 48 Q HA -0.452 3.905 4.340 0.029 0.000 0.209 48 Q C 1.088 177.084 176.000 -0.006 0.000 1.002 48 Q CA 4.187 60.000 55.803 0.017 0.000 0.858 48 Q CB 0.188 28.931 28.738 0.009 0.000 0.932 48 Q HN 0.607 8.893 8.270 0.027 0.000 0.416 49 D N -9.885 110.504 120.400 -0.019 0.000 2.430 49 D HA 0.011 4.617 4.640 -0.057 0.000 0.101 49 D C -1.327 174.948 176.300 -0.041 0.000 1.480 49 D CA -0.004 53.973 54.000 -0.038 0.000 1.375 49 D CB 0.681 41.461 40.800 -0.033 0.000 2.356 49 D HN -0.391 7.970 8.370 -0.015 0.000 0.215 50 D N 0.492 120.871 120.400 -0.034 0.000 10.781 50 D HA -0.271 4.351 4.640 -0.031 0.000 0.338 50 D C 1.107 177.384 176.300 -0.038 0.000 3.118 50 D CA 1.301 55.279 54.000 -0.037 0.000 2.702 50 D CB 0.370 41.142 40.800 -0.047 0.000 1.194 50 D HN -0.262 8.092 8.370 -0.028 0.000 0.935 51 G N 1.197 109.977 108.800 -0.033 0.000 3.078 51 G HA2 -0.442 3.502 3.960 -0.027 0.000 0.227 51 G HA3 -0.442 3.499 3.960 -0.032 0.000 0.227 51 G C -0.339 174.546 174.900 -0.025 0.000 1.306 51 G CA 1.066 46.148 45.100 -0.030 0.000 0.841 51 G HN 0.332 8.603 8.290 -0.031 0.000 0.530 52 T N 0.859 115.396 114.554 -0.029 0.000 2.618 52 T HA 0.302 4.639 4.350 -0.022 0.000 0.286 52 T C -0.083 174.600 174.700 -0.028 0.000 1.027 52 T CA -2.086 59.998 62.100 -0.026 0.000 1.063 52 T CB 1.177 70.030 68.868 -0.026 0.000 1.440 52 T HN -0.133 7.979 8.240 -0.033 0.108 0.505 53 G N -0.441 108.343 108.800 -0.026 0.000 2.808 53 G HA2 0.372 4.317 3.960 -0.025 0.000 0.210 53 G HA3 0.372 4.318 3.960 -0.023 0.000 0.210 53 G C -1.164 173.718 174.900 -0.030 0.000 1.177 53 G CA 0.834 45.919 45.100 -0.026 0.000 0.853 53 G HN 0.106 8.381 8.290 -0.025 0.000 0.625 54 P HA 0.044 4.447 4.420 -0.027 0.000 0.242 54 P C -1.353 175.926 177.300 -0.034 0.000 1.197 54 P CA 0.551 63.634 63.100 -0.029 0.000 0.765 54 P CB -0.024 31.661 31.700 -0.026 0.000 0.936 55 E N -3.283 116.889 120.200 -0.046 0.000 2.312 55 E HA 0.351 4.823 4.350 -0.079 -0.169 0.267 55 E C -1.423 175.122 176.600 -0.092 0.000 0.894 55 E CA -1.546 54.812 56.400 -0.070 0.000 0.773 55 E CB 3.914 33.579 29.700 -0.057 0.000 1.241 55 E HN -0.491 7.760 8.360 -0.041 0.085 0.432 56 K N -0.342 119.967 120.400 -0.151 0.000 2.177 56 K HA 0.273 4.664 4.320 -0.111 -0.138 0.238 56 K C -0.840 175.672 176.600 -0.146 0.000 1.015 56 K CA -1.517 54.668 56.287 -0.170 0.000 0.922 56 K CB 2.750 35.073 32.500 -0.295 0.000 1.127 56 K HN 0.674 8.708 8.250 -0.191 0.101 0.469 57 I N -0.227 120.287 120.570 -0.093 0.000 2.328 57 I HA 0.520 4.888 4.170 -0.038 -0.220 0.287 57 I C -0.733 175.423 176.117 0.064 0.000 1.012 57 I CA -3.227 58.053 61.300 -0.033 0.000 1.195 57 I CB -0.143 37.834 38.000 -0.038 0.000 1.350 57 I HN -0.130 8.035 8.210 -0.075 0.000 0.464 58 A N 8.289 131.185 122.820 0.127 0.000 2.347 58 A HA 0.153 4.961 4.320 0.605 -0.125 0.287 58 A C -1.686 176.066 177.584 0.281 0.000 1.199 58 A CA -1.133 51.117 52.037 0.356 0.000 0.851 58 A CB 0.524 19.775 19.000 0.418 0.000 1.118 58 A HN 1.010 9.191 8.150 0.051 0.000 0.525 59 H N 7.498 126.656 119.070 0.146 0.000 2.741 59 H HA 0.491 5.273 4.556 0.068 -0.184 0.282 59 H C -0.313 175.048 175.328 0.055 0.000 1.122 59 H CA -2.506 53.590 56.048 0.079 0.000 1.293 59 H CB 0.917 30.716 29.762 0.063 0.000 1.415 59 H HN 0.641 9.009 8.280 0.360 0.128 0.472 60 I N 8.067 128.710 120.570 0.120 0.000 2.428 60 I HA 0.665 5.085 4.170 -0.012 -0.258 0.289 60 I C -1.062 174.993 176.117 -0.104 0.000 1.019 60 I CA -0.262 61.041 61.300 0.006 0.000 1.351 60 I CB 1.103 39.130 38.000 0.045 0.000 1.412 60 I HN 0.383 8.723 8.210 0.216 0.000 0.513 61 M N 2.942 122.468 119.600 -0.124 0.000 2.622 61 M HA 0.336 4.728 4.480 -0.147 0.000 0.276 61 M C -0.635 175.612 176.300 -0.088 0.000 1.265 61 M CA -0.809 54.398 55.300 -0.155 0.000 0.850 61 M CB 5.011 37.460 32.600 -0.252 0.000 1.720 61 M HN -0.052 8.186 8.290 -0.087 0.000 0.465 62 G N -0.120 108.638 108.800 -0.071 0.000 2.246 62 G HA2 -0.176 3.757 3.960 -0.045 0.000 0.196 62 G HA3 -0.176 3.758 3.960 -0.044 0.000 0.196 62 G C -2.706 172.177 174.900 -0.028 0.000 1.180 62 G CA -0.129 44.943 45.100 -0.046 0.000 1.291 62 G HN 0.203 8.445 8.290 -0.079 0.000 0.508 63 P HA 0.552 4.970 4.420 -0.003 0.000 0.278 63 P C -0.802 176.502 177.300 0.006 0.000 1.238 63 P CA -2.205 60.894 63.100 -0.002 0.000 0.794 63 P CB -0.559 31.143 31.700 0.004 0.000 0.955 64 P HA -0.138 4.291 4.420 0.015 0.000 0.216 64 P C 0.764 178.080 177.300 0.026 0.000 1.153 64 P CA 2.253 65.363 63.100 0.016 0.000 0.848 64 P CB 0.272 31.981 31.700 0.014 0.000 0.787 65 D N -2.405 118.013 120.400 0.029 0.000 2.162 65 D HA -0.124 4.536 4.640 0.033 0.000 0.203 65 D C 2.290 178.631 176.300 0.068 0.000 0.967 65 D CA 3.042 57.066 54.000 0.039 0.000 0.840 65 D CB -0.796 40.024 40.800 0.034 0.000 0.972 65 D HN 0.076 8.460 8.370 0.024 0.000 0.482 66 R N 0.584 121.124 120.500 0.066 0.000 2.120 66 R HA -0.230 4.199 4.340 0.149 0.000 0.234 66 R C 1.891 178.231 176.300 0.067 0.000 1.123 66 R CA 2.240 58.388 56.100 0.079 0.000 0.975 66 R CB -0.925 29.390 30.300 0.027 0.000 0.866 66 R HN 0.086 8.383 8.270 0.045 0.000 0.446 67 C N -2.496 116.830 119.300 0.043 0.000 2.413 67 C HA -0.363 4.112 4.460 0.025 0.000 0.276 67 C C 1.806 176.834 174.990 0.063 0.000 1.248 67 C CA 5.179 64.220 59.018 0.039 0.000 1.742 67 C CB -0.978 26.780 27.740 0.030 0.000 2.017 67 C HN 0.186 8.424 8.230 0.034 0.013 0.481 68 E N -0.507 119.736 120.200 0.072 0.000 2.152 68 E HA -0.333 4.055 4.350 0.062 0.000 0.192 68 E C 1.999 178.666 176.600 0.112 0.000 0.983 68 E CA 2.672 59.115 56.400 0.071 0.000 0.818 68 E CB -0.411 29.317 29.700 0.047 0.000 0.758 68 E HN -0.453 7.844 8.360 0.065 0.102 0.467 69 H N 1.471 120.547 119.070 0.009 0.000 2.321 69 H HA -0.324 4.237 4.556 0.008 0.000 0.300 69 H C 1.908 177.242 175.328 0.010 0.000 1.087 69 H CA 2.858 58.910 56.048 0.008 0.000 1.319 69 H CB 0.492 30.256 29.762 0.004 0.000 1.379 69 H HN -0.347 7.965 8.280 0.190 0.082 0.501 70 A N -2.547 120.349 122.820 0.127 0.000 1.969 70 A HA -0.313 4.011 4.320 0.008 0.000 0.218 70 A C 1.269 178.894 177.584 0.069 0.000 1.169 70 A CA 2.774 54.835 52.037 0.040 0.000 0.635 70 A CB -0.587 18.408 19.000 -0.008 0.000 0.810 70 A HN 0.321 8.541 8.150 0.117 0.000 0.445 71 A N -0.876 121.992 122.820 0.080 0.000 1.902 71 A HA -0.307 4.056 4.320 0.072 0.000 0.217 71 A C 1.817 179.443 177.584 0.070 0.000 1.181 71 A CA 3.071 55.151 52.037 0.072 0.000 0.623 71 A CB -0.729 18.310 19.000 0.065 0.000 0.818 71 A HN 0.167 8.160 8.150 0.087 0.208 0.443 72 R N -1.192 119.357 120.500 0.081 0.000 2.092 72 R HA -0.215 4.156 4.340 0.052 0.000 0.231 72 R C 2.308 178.651 176.300 0.072 0.000 1.119 72 R CA 2.023 58.164 56.100 0.069 0.000 0.970 72 R CB -0.616 29.722 30.300 0.063 0.000 0.864 72 R HN -0.266 7.967 8.270 0.101 0.097 0.440 73 I N -0.048 120.576 120.570 0.090 0.000 2.118 73 I HA -0.560 3.651 4.170 0.068 0.000 0.241 73 I C 2.082 178.231 176.117 0.054 0.000 1.070 73 I CA 4.253 65.594 61.300 0.068 0.000 1.327 73 I CB -0.162 37.868 38.000 0.050 0.000 1.034 73 I HN -0.600 7.603 8.210 0.116 0.076 0.405 74 I N -1.876 118.729 120.570 0.059 0.000 2.202 74 I HA -0.617 3.592 4.170 0.065 0.000 0.242 74 I C 1.866 178.017 176.117 0.057 0.000 1.091 74 I CA 4.201 65.541 61.300 0.066 0.000 1.368 74 I CB -0.422 37.632 38.000 0.090 0.000 1.058 74 I HN -0.259 7.988 8.210 0.062 0.000 0.410 75 N N 0.684 119.415 118.700 0.052 0.000 2.084 75 N HA -0.426 4.336 4.740 0.038 0.000 0.190 75 N C 1.591 177.121 175.510 0.033 0.000 1.030 75 N CA 3.932 57.006 53.050 0.040 0.000 0.849 75 N CB 0.165 38.675 38.487 0.038 0.000 1.012 75 N HN 0.152 8.456 8.380 0.057 0.111 0.423 76 D N -0.205 120.216 120.400 0.035 0.000 2.149 76 D HA -0.314 4.340 4.640 0.024 0.000 0.198 76 D C 2.272 178.588 176.300 0.026 0.000 0.990 76 D CA 3.219 57.236 54.000 0.028 0.000 0.839 76 D CB 0.184 41.003 40.800 0.031 0.000 0.948 76 D HN 0.098 8.376 8.370 0.041 0.116 0.460 77 L N -1.181 120.060 121.223 0.030 0.000 2.093 77 L HA -0.243 4.110 4.340 0.022 0.000 0.208 77 L C 1.256 178.140 176.870 0.023 0.000 1.085 77 L CA 2.593 57.449 54.840 0.027 0.000 0.755 77 L CB 0.145 42.224 42.059 0.033 0.000 0.904 77 L HN -0.783 7.392 8.230 0.036 0.077 0.435 78 L N -3.888 117.351 121.223 0.027 0.000 2.554 78 L HA -0.255 4.095 4.340 0.017 0.000 0.226 78 L C 1.797 178.677 176.870 0.018 0.000 1.137 78 L CA 1.669 56.522 54.840 0.021 0.000 0.863 78 L CB -1.054 41.018 42.059 0.023 0.000 0.985 78 L HN 0.062 8.195 8.230 0.032 0.117 0.451 79 Q N 1.121 120.933 119.800 0.019 0.000 2.030 79 Q HA -0.301 4.048 4.340 0.016 0.000 0.204 79 Q C 1.529 177.538 176.000 0.015 0.000 0.986 79 Q CA 2.959 58.772 55.803 0.016 0.000 0.843 79 Q CB -0.745 28.003 28.738 0.016 0.000 0.904 79 Q HN -0.132 7.962 8.270 0.021 0.188 0.420 80 S N -1.853 113.856 115.700 0.014 0.000 2.406 80 S HA -0.197 4.282 4.470 0.014 0.000 0.228 80 S C 1.027 175.637 174.600 0.017 0.000 1.020 80 S CA 2.454 60.663 58.200 0.014 0.000 0.965 80 S CB -0.175 63.032 63.200 0.011 0.000 0.798 80 S HN 0.062 8.381 8.310 0.014 0.000 0.488 81 L N -0.372 120.861 121.223 0.016 0.000 2.179 81 L HA -0.127 4.224 4.340 0.020 0.000 0.208 81 L C 0.754 177.645 176.870 0.036 0.000 1.096 81 L CA 1.333 56.185 54.840 0.019 0.000 0.779 81 L CB 0.510 42.571 42.059 0.004 0.000 0.922 81 L HN -0.395 7.711 8.230 0.014 0.133 0.443 82 R N 0.000 120.516 120.500 0.026 0.000 0.000 82 R HA 0.000 4.361 4.340 0.035 0.000 0.000 82 R CA 0.000 56.115 56.100 0.026 0.000 0.000 82 R CB 0.000 30.309 30.300 0.016 0.000 0.000 82 R HN 0.000 8.185 8.270 0.020 0.097 0.000