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 1dvc_1_A DATA FIRST_RESID 6 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYXXGKL EAVQYKTQVV DATA SEQUENCE AGTNYYIKVR AGDXXXXXXX XXXXXXXXXX XXXXXXNKYM HLKVFKLPGN DATA SEQUENCE EDLVLTGYQD KNKDDELTGF 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 6 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 6 M C 0.000 176.296 176.300 -0.007 0.000 1.140 6 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 6 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 7 I N 1.335 121.901 120.570 -0.006 0.000 7.533 7 I HA -0.129 4.038 4.170 -0.005 0.000 0.126 7 I C -1.763 174.348 176.117 -0.011 0.000 1.830 7 I CA -0.245 61.051 61.300 -0.007 0.000 2.068 7 I CB -1.302 36.693 38.000 -0.008 0.000 3.648 7 I HN 0.184 8.391 8.210 -0.004 0.000 0.179 8 P HA 0.080 4.492 4.420 -0.014 0.000 0.237 8 P C -0.182 177.112 177.300 -0.010 0.000 1.788 8 P CA -0.415 62.678 63.100 -0.011 0.000 1.061 8 P CB -1.412 30.283 31.700 -0.009 0.000 1.967 9 G N 3.839 112.630 108.800 -0.015 0.000 2.883 9 G HA2 -0.262 3.684 3.960 -0.023 0.000 0.219 9 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.219 9 G C 0.086 174.989 174.900 0.006 0.000 0.908 9 G CA -0.299 44.796 45.100 -0.008 0.000 0.978 9 G HN -0.302 7.934 8.290 -0.021 0.042 0.365 10 G N 0.218 109.018 108.800 0.000 0.000 2.900 10 G HA2 -0.297 3.665 3.960 0.004 0.000 0.212 10 G HA3 -0.297 3.666 3.960 0.006 0.000 0.212 10 G C 0.303 175.221 174.900 0.030 0.000 1.359 10 G CA 0.274 45.380 45.100 0.009 0.000 0.800 10 G HN 0.000 8.280 8.290 -0.017 0.000 0.680 11 L N -1.823 119.441 121.223 0.069 0.000 3.737 11 L HA -0.480 3.965 4.340 0.176 0.000 0.418 11 L C -0.593 176.293 176.870 0.027 0.000 1.216 11 L CA 0.101 54.999 54.840 0.096 0.000 0.915 11 L CB -2.204 39.903 42.059 0.081 0.000 1.834 11 L HN -0.376 7.896 8.230 0.070 0.000 0.943 12 S N -1.985 113.718 115.700 0.004 0.000 2.658 12 S HA -0.204 4.259 4.470 -0.012 0.000 0.249 12 S C -0.244 174.333 174.600 -0.038 0.000 1.363 12 S CA 1.182 59.370 58.200 -0.020 0.000 0.964 12 S CB 0.922 64.105 63.200 -0.029 0.000 0.973 12 S HN -0.288 8.012 8.310 0.007 0.015 0.588 13 E N -0.989 119.187 120.200 -0.041 0.000 2.516 13 E HA -0.304 4.027 4.350 -0.031 0.000 0.270 13 E C 0.111 176.665 176.600 -0.076 0.000 1.130 13 E CA 0.807 57.181 56.400 -0.044 0.000 1.023 13 E CB 0.724 30.404 29.700 -0.034 0.000 1.004 13 E HN 0.032 8.373 8.360 -0.032 0.000 0.463 14 A N 2.538 125.324 122.820 -0.056 0.000 2.785 14 A HA -0.157 4.105 4.320 -0.096 0.000 0.294 14 A C -0.470 177.049 177.584 -0.108 0.000 1.597 14 A CA 0.195 52.191 52.037 -0.069 0.000 1.283 14 A CB -1.082 17.919 19.000 0.001 0.000 1.088 14 A HN 0.322 8.452 8.150 -0.033 0.000 0.568 15 K N 3.250 123.483 120.400 -0.280 0.000 2.455 15 K HA -0.060 4.196 4.320 -0.106 0.000 0.269 15 K C -1.439 175.157 176.600 -0.006 0.000 0.972 15 K CA -2.056 54.081 56.287 -0.251 0.000 0.938 15 K CB -0.574 31.554 32.500 -0.620 0.000 0.931 15 K HN -0.411 7.591 8.250 -0.388 0.015 0.507 16 P HA 0.114 4.755 4.420 0.173 -0.117 0.281 16 P C -0.952 176.555 177.300 0.344 0.000 1.286 16 P CA -0.916 62.308 63.100 0.208 0.000 0.772 16 P CB 0.207 31.986 31.700 0.132 0.000 0.862 17 A N 4.028 127.042 122.820 0.322 0.000 2.614 17 A HA -0.236 4.155 4.320 0.118 0.000 0.231 17 A C -0.320 177.283 177.584 0.033 0.000 1.076 17 A CA 1.257 53.392 52.037 0.163 0.000 0.767 17 A CB 0.253 19.312 19.000 0.097 0.000 1.012 17 A HN 0.038 8.241 8.150 0.280 0.115 0.512 18 T N -3.950 110.536 114.554 -0.113 0.000 2.618 18 T HA 0.175 4.508 4.350 -0.027 0.000 0.286 18 T C -1.276 173.359 174.700 -0.108 0.000 1.027 18 T CA -1.597 60.454 62.100 -0.083 0.000 1.063 18 T CB 0.497 69.313 68.868 -0.088 0.000 1.440 18 T HN -0.480 7.617 8.240 -0.239 0.000 0.505 19 P HA 0.086 4.463 4.420 -0.072 0.000 0.231 19 P C -0.009 177.223 177.300 -0.113 0.000 1.168 19 P CA 2.194 65.246 63.100 -0.081 0.000 0.779 19 P CB 0.231 31.899 31.700 -0.054 0.000 0.844 20 E N -3.048 117.061 120.200 -0.152 0.000 2.140 20 E HA -0.047 4.214 4.350 -0.147 0.000 0.191 20 E C 1.454 177.887 176.600 -0.279 0.000 0.973 20 E CA 1.809 58.097 56.400 -0.187 0.000 0.829 20 E CB 1.024 30.617 29.700 -0.177 0.000 0.781 20 E HN -0.444 7.779 8.360 -0.154 0.045 0.466 21 I N -0.277 120.078 120.570 -0.359 0.000 2.163 21 I HA -0.351 3.512 4.170 -0.511 0.000 0.240 21 I C 2.003 177.976 176.117 -0.241 0.000 1.081 21 I CA 1.875 62.917 61.300 -0.429 0.000 1.353 21 I CB -0.996 36.649 38.000 -0.591 0.000 1.054 21 I HN -0.881 7.123 8.210 -0.343 0.000 0.407 22 Q N 0.228 119.926 119.800 -0.170 0.000 2.308 22 Q HA -0.395 3.894 4.340 -0.085 0.000 0.209 22 Q C 2.046 177.984 176.000 -0.102 0.000 0.985 22 Q CA 3.029 58.769 55.803 -0.105 0.000 0.881 22 Q CB -0.552 28.140 28.738 -0.078 0.000 0.917 22 Q HN -0.244 7.921 8.270 -0.175 0.000 0.443 23 E N -1.324 118.799 120.200 -0.128 0.000 2.076 23 E HA -0.230 4.072 4.350 -0.079 0.000 0.190 23 E C 1.998 178.529 176.600 -0.115 0.000 0.979 23 E CA 2.296 58.631 56.400 -0.108 0.000 0.807 23 E CB -0.487 29.146 29.700 -0.112 0.000 0.761 23 E HN -0.108 7.980 8.360 -0.159 0.177 0.454 24 I N -0.090 120.373 120.570 -0.179 0.000 2.163 24 I HA -0.440 3.644 4.170 -0.145 0.000 0.243 24 I C 2.009 178.080 176.117 -0.076 0.000 1.085 24 I CA 3.761 64.954 61.300 -0.178 0.000 1.347 24 I CB 0.050 37.830 38.000 -0.367 0.000 1.044 24 I HN -0.441 7.537 8.210 -0.231 0.093 0.408 25 V N -1.353 118.520 119.914 -0.067 0.000 2.548 25 V HA -0.442 3.685 4.120 0.011 0.000 0.249 25 V C 0.534 176.613 176.094 -0.025 0.000 1.055 25 V CA 2.396 64.683 62.300 -0.021 0.000 1.065 25 V CB 0.065 31.878 31.823 -0.017 0.000 0.681 25 V HN -0.388 7.741 8.190 -0.101 0.000 0.462 26 D N -1.236 119.140 120.400 -0.040 0.000 2.312 26 D HA -0.170 4.456 4.640 -0.024 0.000 0.211 26 D C 1.610 177.899 176.300 -0.019 0.000 0.964 26 D CA 2.169 56.151 54.000 -0.030 0.000 0.877 26 D CB -0.213 40.564 40.800 -0.039 0.000 0.924 26 D HN -0.406 7.725 8.370 -0.058 0.203 0.515 27 K N -2.811 117.577 120.400 -0.019 0.000 2.314 27 K HA 0.002 4.318 4.320 -0.006 0.000 0.198 27 K C 1.209 177.818 176.600 0.014 0.000 1.045 27 K CA 1.639 57.923 56.287 -0.005 0.000 0.988 27 K CB 1.119 33.614 32.500 -0.010 0.000 0.783 27 K HN -0.326 7.742 8.250 -0.030 0.164 0.484 28 V N -5.694 114.232 119.914 0.021 0.000 3.621 28 V HA 0.215 4.362 4.120 0.045 0.000 0.285 28 V C 0.351 176.461 176.094 0.027 0.000 1.346 28 V CA -1.490 60.833 62.300 0.039 0.000 1.104 28 V CB -0.581 31.283 31.823 0.068 0.000 0.913 28 V HN -0.623 7.430 8.190 0.011 0.143 0.432 29 K N 1.735 122.147 120.400 0.020 0.000 2.074 29 K HA -0.271 4.072 4.320 0.039 0.000 0.209 29 K C -0.466 176.168 176.600 0.056 0.000 1.048 29 K CA 5.074 61.383 56.287 0.037 0.000 0.926 29 K CB -1.957 30.558 32.500 0.025 0.000 0.713 29 K HN -0.367 7.719 8.250 0.011 0.171 0.444 30 P HA -0.071 4.361 4.420 0.019 0.000 0.221 30 P C 0.984 178.297 177.300 0.022 0.000 1.155 30 P CA 1.880 64.993 63.100 0.022 0.000 0.812 30 P CB -0.284 31.425 31.700 0.014 0.000 0.801 31 Q N -2.903 116.914 119.800 0.029 0.000 2.472 31 Q HA -0.171 4.190 4.340 0.035 0.000 0.208 31 Q C 1.274 177.282 176.000 0.013 0.000 0.958 31 Q CA 2.014 57.839 55.803 0.035 0.000 0.932 31 Q CB -0.788 27.984 28.738 0.057 0.000 1.007 31 Q HN 0.225 8.418 8.270 0.031 0.096 0.508 32 L N -2.194 119.030 121.223 0.001 0.000 2.286 32 L HA -0.047 4.137 4.340 -0.259 0.000 0.203 32 L C 1.237 178.107 176.870 -0.001 0.000 1.068 32 L CA 2.419 57.222 54.840 -0.061 0.000 0.811 32 L CB 0.713 42.786 42.059 0.024 0.000 0.989 32 L HN -0.320 7.731 8.230 0.032 0.198 0.467 33 E N -1.115 119.081 120.200 -0.006 0.000 2.338 33 E HA -0.322 3.926 4.350 -0.358 -0.113 0.197 33 E C 1.612 178.153 176.600 -0.098 0.000 1.007 33 E CA 2.856 59.161 56.400 -0.158 0.000 0.849 33 E CB -0.189 29.431 29.700 -0.134 0.000 0.774 33 E HN -0.663 7.723 8.360 0.044 0.000 0.506 34 E N -3.359 116.818 120.200 -0.039 0.000 2.460 34 E HA -0.039 4.298 4.350 -0.023 0.000 0.200 34 E C 0.834 177.447 176.600 0.022 0.000 1.011 34 E CA 0.761 57.155 56.400 -0.011 0.000 0.912 34 E CB 0.329 30.032 29.700 0.004 0.000 0.953 34 E HN -0.522 7.776 8.360 -0.023 0.048 0.494 35 K N -1.826 118.593 120.400 0.032 0.000 2.308 35 K HA -0.025 4.368 4.320 0.123 0.000 0.197 35 K C 1.055 177.760 176.600 0.174 0.000 1.049 35 K CA 1.645 58.004 56.287 0.120 0.000 0.991 35 K CB 0.865 33.479 32.500 0.189 0.000 0.836 35 K HN -0.736 7.384 8.250 -0.008 0.125 0.500 36 T N -1.205 113.400 114.554 0.085 0.000 2.990 36 T HA 0.012 4.514 4.350 0.254 0.000 0.249 36 T C 0.094 174.818 174.700 0.039 0.000 1.039 36 T CA -0.140 62.049 62.100 0.149 0.000 1.036 36 T CB 0.955 69.930 68.868 0.178 0.000 0.994 36 T HN -0.320 7.913 8.240 -0.013 0.000 0.489 37 N N -1.695 116.979 118.700 -0.043 0.000 2.990 37 N HA -0.286 4.502 4.740 -0.072 -0.091 0.247 37 N C -1.674 173.741 175.510 -0.158 0.000 1.096 37 N CA 1.168 54.174 53.050 -0.073 0.000 0.797 37 N CB -2.256 36.219 38.487 -0.021 0.000 1.114 37 N HN -0.170 8.176 8.380 -0.057 0.000 0.549 38 E N -1.246 118.759 120.200 -0.325 0.000 2.316 38 E HA 0.283 4.452 4.350 -0.301 0.000 0.258 38 E C -1.165 175.083 176.600 -0.587 0.000 0.952 38 E CA -1.801 54.296 56.400 -0.505 0.000 0.818 38 E CB 2.708 31.921 29.700 -0.813 0.000 1.260 38 E HN -0.236 7.910 8.360 -0.356 0.000 0.416 39 T N 2.394 116.658 114.554 -0.482 0.000 3.377 39 T HA 0.179 4.367 4.350 -0.271 0.000 0.270 39 T C -1.306 173.259 174.700 -0.226 0.000 1.586 39 T CA -1.171 60.750 62.100 -0.297 0.000 1.487 39 T CB -1.313 67.465 68.868 -0.150 0.000 0.994 39 T HN 0.242 8.240 8.240 -0.402 0.000 0.689 44 K N 1.461 121.857 120.400 -0.007 0.000 2.491 44 K HA -0.048 4.258 4.320 -0.024 0.000 0.279 44 K C -0.764 175.803 176.600 -0.056 0.000 1.026 44 K CA 0.546 56.815 56.287 -0.029 0.000 1.070 44 K CB 0.337 32.817 32.500 -0.034 0.000 0.887 44 K HN -0.033 8.214 8.250 -0.006 0.000 0.481 45 L N 4.423 125.609 121.223 -0.062 0.000 2.828 45 L HA 0.435 4.995 4.340 -0.131 -0.298 0.233 45 L C -0.252 176.562 176.870 -0.093 0.000 1.250 45 L CA -2.383 52.400 54.840 -0.095 0.000 1.125 45 L CB -1.165 40.845 42.059 -0.082 0.000 1.432 45 L HN 0.253 8.455 8.230 -0.047 0.000 0.444 46 E N 1.738 121.875 120.200 -0.104 0.000 2.757 46 E HA -0.327 4.131 4.350 -0.058 -0.143 0.238 46 E C 0.190 176.749 176.600 -0.068 0.000 1.057 46 E CA 0.780 57.132 56.400 -0.080 0.000 0.952 46 E CB 0.355 30.005 29.700 -0.084 0.000 0.934 46 E HN -0.482 7.760 8.360 -0.115 0.048 0.518 47 A N 4.524 127.323 122.820 -0.034 0.000 2.511 47 A HA -0.147 4.190 4.320 0.027 0.000 0.242 47 A C -1.050 176.569 177.584 0.059 0.000 1.069 47 A CA 1.108 53.153 52.037 0.013 0.000 0.763 47 A CB 0.248 19.243 19.000 -0.007 0.000 1.001 47 A HN 0.014 8.139 8.150 -0.040 0.000 0.498 48 V N 3.984 123.975 119.914 0.127 0.000 3.090 48 V HA 0.067 4.262 4.120 0.125 0.000 0.237 48 V C -0.145 176.069 176.094 0.199 0.000 1.209 48 V CA 1.695 64.093 62.300 0.164 0.000 1.209 48 V CB 2.085 34.055 31.823 0.244 0.000 0.971 48 V HN 0.102 8.384 8.190 0.154 0.000 0.477 49 Q N -3.908 116.041 119.800 0.248 0.000 2.615 49 Q HA 0.813 5.555 4.340 0.280 -0.234 0.298 49 Q C -1.814 174.422 176.000 0.393 0.000 1.023 49 Q CA -1.522 54.444 55.803 0.271 0.000 0.768 49 Q CB 5.347 34.195 28.738 0.184 0.000 1.500 49 Q HN -0.717 7.708 8.270 0.258 0.000 0.441 50 Y N -5.187 115.196 120.300 0.137 0.000 2.393 50 Y HA 0.364 5.091 4.550 0.213 -0.049 0.320 50 Y C -3.013 172.994 175.900 0.178 0.000 1.241 50 Y CA -0.480 57.721 58.100 0.169 0.000 1.122 50 Y CB 1.972 40.507 38.460 0.125 0.000 1.322 50 Y HN 0.356 8.668 8.280 0.053 0.000 0.441 51 K N 4.376 124.865 120.400 0.148 0.000 2.182 51 K HA 0.419 4.639 4.320 -0.168 0.000 0.262 51 K C -0.432 176.289 176.600 0.202 0.000 0.957 51 K CA -1.595 54.748 56.287 0.092 0.000 0.842 51 K CB 3.051 35.710 32.500 0.264 0.000 1.099 51 K HN -0.021 8.348 8.250 0.385 0.112 0.438 52 T N -0.015 114.594 114.554 0.092 0.000 2.793 52 T HA 0.007 4.477 4.350 0.199 0.000 0.299 52 T C -0.095 174.564 174.700 -0.069 0.000 1.038 52 T CA -1.183 60.975 62.100 0.097 0.000 0.948 52 T CB 1.441 70.386 68.868 0.128 0.000 1.231 52 T HN 0.097 8.334 8.240 -0.005 0.000 0.538 53 Q N -2.282 117.428 119.800 -0.150 0.000 2.832 53 Q HA 0.296 4.581 4.340 -0.091 0.000 0.329 53 Q C -2.304 173.608 176.000 -0.146 0.000 0.816 53 Q CA -0.496 55.193 55.803 -0.189 0.000 0.804 53 Q CB 3.514 32.003 28.738 -0.414 0.000 1.376 53 Q HN 0.341 8.536 8.270 -0.124 0.000 0.503 54 V N -1.330 118.503 119.914 -0.135 0.000 3.147 54 V HA 0.177 4.257 4.120 -0.066 0.000 0.299 54 V C -0.950 175.088 176.094 -0.092 0.000 1.302 54 V CA -1.378 60.873 62.300 -0.082 0.000 1.015 54 V CB 1.946 33.743 31.823 -0.043 0.000 1.086 54 V HN 0.273 8.373 8.190 -0.149 0.000 0.437 55 V N 0.359 120.250 119.914 -0.040 0.000 7.103 55 V HA 0.113 4.206 4.120 -0.044 0.000 0.053 55 V C -0.860 175.266 176.094 0.054 0.000 0.790 55 V CA 0.679 62.954 62.300 -0.042 0.000 0.566 55 V CB -0.552 31.171 31.823 -0.166 0.000 1.029 55 V HN -0.203 7.989 8.190 0.004 0.000 0.736 56 A N 1.157 124.089 122.820 0.187 0.000 2.460 56 A HA 0.381 4.772 4.320 0.119 0.000 0.258 56 A C -0.239 177.479 177.584 0.223 0.000 1.300 56 A CA 0.178 52.361 52.037 0.244 0.000 0.913 56 A CB 0.208 19.407 19.000 0.331 0.000 1.031 56 A HN 0.256 8.522 8.150 0.193 0.000 0.512 57 G N -2.153 106.787 108.800 0.233 0.000 2.201 57 G HA2 0.035 3.999 3.960 0.006 0.000 0.102 57 G HA3 0.035 4.104 3.960 -0.070 -0.151 0.102 57 G C -1.677 173.275 174.900 0.087 0.000 0.833 57 G CA 0.809 45.953 45.100 0.073 0.000 1.207 57 G HN -0.396 7.938 8.290 0.232 0.095 0.435 58 T N 3.795 118.423 114.554 0.123 0.000 4.009 58 T HA 0.268 4.700 4.350 -0.098 -0.140 0.323 58 T C -1.313 173.151 174.700 -0.394 0.000 0.760 58 T CA -0.100 61.928 62.100 -0.119 0.000 0.987 58 T CB 0.999 69.779 68.868 -0.147 0.000 1.070 58 T HN -0.391 8.003 8.240 0.256 0.000 0.471 59 N N 6.216 124.688 118.700 -0.379 0.000 2.267 59 N HA 0.333 5.000 4.740 -0.334 -0.127 0.266 59 N C -0.882 174.062 175.510 -0.945 0.000 1.295 59 N CA 0.851 53.553 53.050 -0.581 0.000 0.914 59 N CB 1.178 39.293 38.487 -0.621 0.000 1.083 59 N HN 0.185 8.384 8.380 -0.302 0.000 0.507 60 Y N -5.873 114.190 120.300 -0.395 0.000 2.655 60 Y HA 0.141 4.552 4.550 -0.232 0.000 0.336 60 Y C -0.945 174.646 175.900 -0.516 0.000 1.154 60 Y CA -0.806 57.109 58.100 -0.310 0.000 1.055 60 Y CB 4.636 43.069 38.460 -0.046 0.000 1.295 60 Y HN -0.282 7.686 8.280 -0.520 0.000 0.465 61 Y N -2.381 118.105 120.300 0.309 0.000 2.362 61 Y HA 0.664 5.605 4.550 0.212 -0.263 0.326 61 Y C -0.996 175.089 175.900 0.307 0.000 1.083 61 Y CA -1.679 56.554 58.100 0.223 0.000 1.073 61 Y CB 3.287 41.809 38.460 0.105 0.000 1.211 61 Y HN -0.127 8.397 8.280 0.407 0.000 0.433 62 I N 2.016 122.882 120.570 0.493 0.000 2.607 62 I HA 0.262 4.859 4.170 0.428 -0.171 0.290 62 I C -1.877 174.494 176.117 0.423 0.000 1.129 62 I CA -0.677 60.861 61.300 0.397 0.000 1.042 62 I CB 4.899 43.056 38.000 0.261 0.000 1.242 62 I HN 0.474 8.986 8.210 0.553 0.030 0.421 63 K N 7.567 128.222 120.400 0.425 0.000 2.403 63 K HA 0.215 4.859 4.320 0.540 0.000 0.235 63 K C -0.867 175.901 176.600 0.282 0.000 1.142 63 K CA -0.986 55.577 56.287 0.461 0.000 1.114 63 K CB -0.646 32.134 32.500 0.467 0.000 1.777 63 K HN 0.177 8.653 8.250 0.376 0.000 0.424 64 V N 0.298 120.300 119.914 0.146 0.000 2.732 64 V HA 0.181 4.431 4.120 -0.008 -0.134 0.297 64 V C -0.441 175.508 176.094 -0.242 0.000 1.060 64 V CA -2.288 59.999 62.300 -0.022 0.000 1.038 64 V CB 0.837 32.634 31.823 -0.043 0.000 1.003 64 V HN -0.567 7.683 8.190 0.162 0.037 0.481 65 R N 2.358 122.556 120.500 -0.503 0.000 2.390 65 R HA -0.007 3.509 4.340 -1.508 -0.081 0.291 65 R C 0.242 176.288 176.300 -0.423 0.000 1.070 65 R CA -1.167 54.374 56.100 -0.931 0.000 1.014 65 R CB 0.146 29.868 30.300 -0.963 0.000 1.007 65 R HN -0.029 8.030 8.270 -0.352 0.000 0.466 66 A N 5.042 127.673 122.820 -0.315 0.000 3.063 66 A HA 0.094 4.337 4.320 -0.129 0.000 0.263 66 A C -0.019 177.517 177.584 -0.079 0.000 1.736 66 A CA -0.789 51.169 52.037 -0.132 0.000 1.408 66 A CB -1.452 17.527 19.000 -0.036 0.000 1.108 66 A HN 0.109 8.005 8.150 -0.349 0.045 0.621 67 G N 3.516 112.255 108.800 -0.102 0.000 4.430 67 G HA2 -0.579 3.343 3.960 -0.064 0.000 0.332 67 G HA3 -0.579 3.364 3.960 -0.028 0.000 0.332 67 G C -0.216 174.646 174.900 -0.063 0.000 1.338 67 G CA 1.233 46.296 45.100 -0.062 0.000 1.024 67 G HN 0.132 8.286 8.290 -0.137 0.053 0.750 93 K N 0.570 121.039 120.400 0.115 0.000 2.285 93 K HA -0.083 4.349 4.320 0.188 0.000 0.255 93 K C -0.609 176.096 176.600 0.176 0.000 1.000 93 K CA 1.085 57.465 56.287 0.153 0.000 0.887 93 K CB 0.710 33.257 32.500 0.079 0.000 0.997 93 K HN -0.164 8.073 8.250 0.063 0.052 0.510 94 Y N -3.274 116.990 120.300 -0.061 0.000 2.965 94 Y HA 0.206 4.859 4.550 -0.076 -0.148 0.310 94 Y C -0.507 175.308 175.900 -0.142 0.000 1.480 94 Y CA -0.671 57.370 58.100 -0.099 0.000 1.094 94 Y CB 5.170 43.552 38.460 -0.130 0.000 1.377 94 Y HN -0.522 7.882 8.280 0.207 0.000 0.514 95 M N -0.602 118.994 119.600 -0.007 0.000 2.597 95 M HA 0.161 4.726 4.480 -0.100 -0.145 0.154 95 M C -2.075 174.224 176.300 -0.002 0.000 0.900 95 M CA 0.493 55.730 55.300 -0.105 0.000 0.720 95 M CB 1.964 34.383 32.600 -0.301 0.000 2.813 95 M HN 0.140 8.480 8.290 0.084 0.000 0.359 96 H N 4.242 123.327 119.070 0.025 0.000 2.540 96 H HA -0.054 4.756 4.556 0.134 -0.174 0.383 96 H C -0.763 174.681 175.328 0.194 0.000 1.859 96 H CA 1.382 57.477 56.048 0.078 0.000 1.451 96 H CB 1.283 30.970 29.762 -0.125 0.000 1.584 96 H HN -0.202 8.003 8.280 -0.125 0.000 0.575 97 L N -5.038 116.520 121.223 0.559 0.000 2.710 97 L HA 0.111 4.777 4.340 0.544 0.000 0.260 97 L C -2.849 174.410 176.870 0.649 0.000 0.993 97 L CA -0.144 55.015 54.840 0.530 0.000 0.877 97 L CB 4.624 46.872 42.059 0.315 0.000 1.461 97 L HN -0.029 8.593 8.230 0.653 0.000 0.413 98 K N 1.666 122.362 120.400 0.494 0.000 2.581 98 K HA 0.441 5.138 4.320 0.210 -0.252 0.249 98 K C -2.611 174.115 176.600 0.209 0.000 0.966 98 K CA -0.980 55.462 56.287 0.257 0.000 0.811 98 K CB 3.343 35.873 32.500 0.051 0.000 1.223 98 K HN -0.097 8.435 8.250 0.471 0.000 0.438 99 V N 4.991 125.034 119.914 0.214 0.000 3.040 99 V HA 0.614 5.109 4.120 0.237 -0.233 0.312 99 V C -2.332 173.906 176.094 0.240 0.000 1.115 99 V CA -2.215 60.262 62.300 0.296 0.000 0.998 99 V CB 4.436 36.508 31.823 0.416 0.000 1.042 99 V HN 0.186 8.499 8.190 0.205 0.000 0.433 100 F N 4.214 124.169 119.950 0.009 0.000 2.469 100 F HA 0.403 4.825 4.527 -0.330 -0.093 0.332 100 F C -2.091 173.666 175.800 -0.071 0.000 1.103 100 F CA -2.752 55.161 58.000 -0.145 0.000 0.979 100 F CB 3.167 42.110 39.000 -0.095 0.000 1.137 100 F HN -0.229 8.263 8.300 0.320 0.000 0.463 101 K N 3.237 123.534 120.400 -0.172 0.000 1.950 101 K HA 0.509 4.778 4.320 -0.085 0.000 0.259 101 K C -0.997 175.322 176.600 -0.467 0.000 1.013 101 K CA -2.049 54.121 56.287 -0.194 0.000 1.147 101 K CB 2.781 35.316 32.500 0.059 0.000 2.115 101 K HN -0.205 8.040 8.250 -0.008 0.000 0.877 102 L N -3.244 117.887 121.223 -0.153 0.000 2.664 102 L HA 0.375 4.679 4.340 -0.059 0.000 0.198 102 L C -1.028 175.805 176.870 -0.063 0.000 1.057 102 L CA 0.874 55.667 54.840 -0.078 0.000 0.871 102 L CB -1.476 40.551 42.059 -0.054 0.000 1.364 102 L HN 0.362 8.482 8.230 -0.184 0.000 0.483 103 P HA 0.146 4.543 4.420 -0.039 0.000 0.279 103 P C -0.450 176.815 177.300 -0.058 0.000 1.276 103 P CA -0.692 62.377 63.100 -0.052 0.000 0.801 103 P CB 0.526 32.198 31.700 -0.048 0.000 1.127 104 G N 1.449 110.223 108.800 -0.043 0.000 2.500 104 G HA2 -0.221 3.719 3.960 -0.034 0.000 0.209 104 G HA3 -0.221 3.709 3.960 -0.051 0.000 0.209 104 G C -0.686 174.194 174.900 -0.032 0.000 1.283 104 G CA -0.643 44.432 45.100 -0.041 0.000 0.960 104 G HN 0.211 8.480 8.290 -0.035 0.000 0.528 105 N N 1.629 120.319 118.700 -0.016 0.000 2.257 105 N HA -0.108 4.624 4.740 -0.015 0.000 0.289 105 N C -0.144 175.356 175.510 -0.017 0.000 1.348 105 N CA 0.698 53.739 53.050 -0.015 0.000 1.054 105 N CB -1.180 37.300 38.487 -0.011 0.000 1.478 105 N HN 0.169 8.541 8.380 -0.014 0.000 0.486 106 E N 2.927 123.114 120.200 -0.021 0.000 2.620 106 E HA -0.002 4.331 4.350 -0.029 0.000 0.255 106 E C -1.819 174.773 176.600 -0.014 0.000 1.346 106 E CA -0.406 55.978 56.400 -0.026 0.000 1.013 106 E CB 1.228 30.903 29.700 -0.042 0.000 1.131 106 E HN -0.047 8.300 8.360 -0.022 0.000 0.608 107 D N -0.158 120.236 120.400 -0.010 0.000 2.364 107 D HA 0.169 4.812 4.640 0.006 0.000 0.251 107 D C -1.302 175.011 176.300 0.023 0.000 1.282 107 D CA -0.304 53.700 54.000 0.007 0.000 0.927 107 D CB 0.885 41.690 40.800 0.009 0.000 1.267 107 D HN 0.166 8.523 8.370 -0.021 0.000 0.531 108 L N 1.594 122.839 121.223 0.037 0.000 2.795 108 L HA -0.278 4.268 4.340 0.090 -0.152 0.290 108 L C 0.248 177.176 176.870 0.097 0.000 1.206 108 L CA 0.768 55.660 54.840 0.086 0.000 0.919 108 L CB 0.029 42.153 42.059 0.108 0.000 1.227 108 L HN 0.010 8.256 8.230 0.027 0.000 0.483 109 V N 5.050 125.036 119.914 0.121 0.000 2.997 109 V HA 0.122 4.306 4.120 0.106 0.000 0.311 109 V C -1.130 175.066 176.094 0.170 0.000 1.066 109 V CA -1.730 60.648 62.300 0.130 0.000 1.039 109 V CB 3.232 35.134 31.823 0.132 0.000 1.081 109 V HN -0.344 7.920 8.190 0.124 0.000 0.467 110 L N 4.135 125.460 121.223 0.171 0.000 2.389 110 L HA 0.420 4.998 4.340 0.228 -0.101 0.265 110 L C 0.166 177.174 176.870 0.230 0.000 1.167 110 L CA -1.546 53.428 54.840 0.222 0.000 1.045 110 L CB -0.821 41.381 42.059 0.239 0.000 1.351 110 L HN 0.210 8.531 8.230 0.151 0.000 0.419 111 T N 2.593 117.257 114.554 0.184 0.000 2.759 111 T HA -0.242 4.168 4.350 0.101 0.000 0.269 111 T C 0.774 175.542 174.700 0.114 0.000 1.042 111 T CA 2.114 64.280 62.100 0.109 0.000 1.140 111 T CB 0.414 69.288 68.868 0.011 0.000 0.864 111 T HN -0.164 8.189 8.240 0.188 0.000 0.455 112 G N -1.387 107.531 108.800 0.196 0.000 2.554 112 G HA2 0.193 4.112 3.960 -0.069 0.000 0.306 112 G HA3 0.193 4.247 3.960 0.156 0.000 0.306 112 G C -3.389 171.737 174.900 0.376 0.000 1.320 112 G CA -0.061 45.123 45.100 0.140 0.000 0.800 112 G HN -0.403 7.929 8.290 0.251 0.109 0.481 113 Y N -7.341 113.212 120.300 0.422 0.000 2.469 113 Y HA 0.161 4.973 4.550 0.437 0.000 0.335 113 Y C -2.329 173.623 175.900 0.085 0.000 1.313 113 Y CA -0.799 57.478 58.100 0.294 0.000 1.324 113 Y CB 0.482 39.049 38.460 0.179 0.000 1.321 113 Y HN -0.274 7.916 8.280 -0.151 0.000 0.477 114 Q N 0.559 120.404 119.800 0.076 0.000 2.169 114 Q HA 0.071 4.369 4.340 -0.069 0.000 0.234 114 Q C 0.484 176.534 176.000 0.083 0.000 0.980 114 Q CA -1.557 54.220 55.803 -0.044 0.000 0.941 114 Q CB 1.476 30.088 28.738 -0.210 0.000 1.199 114 Q HN 0.321 8.657 8.270 0.108 0.000 0.496 115 D N -1.152 119.302 120.400 0.090 0.000 2.989 115 D HA -0.395 4.285 4.640 0.067 0.000 0.205 115 D C -1.006 175.292 176.300 -0.002 0.000 1.255 115 D CA 1.565 55.599 54.000 0.056 0.000 0.618 115 D CB -1.391 39.446 40.800 0.062 0.000 0.962 115 D HN 0.239 8.689 8.370 0.133 0.000 0.392 116 K N -0.241 120.134 120.400 -0.041 0.000 2.238 116 K HA 0.194 4.442 4.320 -0.119 0.000 0.239 116 K C -2.144 174.383 176.600 -0.122 0.000 0.987 116 K CA -1.160 55.044 56.287 -0.138 0.000 0.857 116 K CB 2.654 34.964 32.500 -0.316 0.000 1.154 116 K HN -0.626 7.608 8.250 -0.026 0.000 0.439 117 N N -0.200 118.377 118.700 -0.205 0.000 2.989 117 N HA 0.083 4.683 4.740 -0.233 0.000 0.338 117 N C 0.110 175.349 175.510 -0.451 0.000 1.369 117 N CA -0.875 52.013 53.050 -0.270 0.000 0.794 117 N CB 1.594 39.968 38.487 -0.188 0.000 1.359 117 N HN -0.000 8.247 8.380 -0.221 0.000 0.609 118 K N -0.773 119.296 120.400 -0.551 0.000 2.314 118 K HA -0.182 3.843 4.320 -0.492 0.000 0.198 118 K C 0.819 177.288 176.600 -0.219 0.000 1.045 118 K CA 2.536 58.536 56.287 -0.479 0.000 0.988 118 K CB 0.167 32.358 32.500 -0.515 0.000 0.783 118 K HN 0.262 8.210 8.250 -0.503 0.000 0.484 119 D N -1.845 118.449 120.400 -0.178 0.000 2.348 119 D HA -0.117 4.475 4.640 -0.079 0.000 0.216 119 D C -0.712 175.551 176.300 -0.063 0.000 0.970 119 D CA 0.752 54.694 54.000 -0.097 0.000 0.889 119 D CB -0.436 40.314 40.800 -0.083 0.000 0.912 119 D HN -0.084 8.136 8.370 -0.207 0.025 0.524 120 D N -0.748 119.606 120.400 -0.077 0.000 2.339 120 D HA -0.018 4.624 4.640 0.002 0.000 0.241 120 D C -1.127 175.273 176.300 0.168 0.000 1.183 120 D CA 0.232 54.235 54.000 0.004 0.000 0.859 120 D CB 0.938 41.700 40.800 -0.063 0.000 1.067 120 D HN -0.826 7.291 8.370 -0.146 0.166 0.484 121 E N 4.111 124.379 120.200 0.112 0.000 2.313 121 E HA -0.012 4.419 4.350 0.135 0.000 0.272 121 E C -0.218 176.348 176.600 -0.055 0.000 1.038 121 E CA -0.198 56.248 56.400 0.078 0.000 0.863 121 E CB 1.139 30.842 29.700 0.005 0.000 1.060 121 E HN 0.202 8.591 8.360 0.048 0.000 0.402 122 L N 4.168 125.218 121.223 -0.287 0.000 2.012 122 L HA -0.263 3.514 4.340 -0.938 0.000 0.210 122 L C 0.502 177.215 176.870 -0.262 0.000 1.073 122 L CA 2.366 56.894 54.840 -0.520 0.000 0.748 122 L CB -0.195 41.632 42.059 -0.388 0.000 0.891 122 L HN 0.294 8.434 8.230 -0.150 0.000 0.431 123 T N -4.450 109.980 114.554 -0.207 0.000 0.541 123 T HA -0.334 3.944 4.350 -0.120 0.000 0.774 123 T C 0.162 174.711 174.700 -0.252 0.000 0.992 123 T CA 0.788 62.794 62.100 -0.158 0.000 4.077 123 T CB -0.077 68.738 68.868 -0.088 0.000 2.303 123 T HN -0.380 7.760 8.240 -0.167 0.000 0.398 124 G N 1.067 109.778 108.800 -0.148 0.000 2.588 124 G HA2 -0.015 3.828 3.960 -0.194 0.000 0.297 124 G HA3 -0.015 3.905 3.960 -0.067 0.000 0.297 124 G C -2.117 172.722 174.900 -0.101 0.000 0.874 124 G CA -0.129 44.886 45.100 -0.142 0.000 1.607 124 G HN 0.135 8.371 8.290 -0.090 0.000 0.486 125 F N 0.000 119.726 119.950 -0.374 0.000 2.286 125 F HA 0.000 4.448 4.527 -0.132 0.000 0.279 125 F CA 0.000 57.868 58.000 -0.221 0.000 1.383 125 F CB 0.000 38.833 39.000 -0.278 0.000 1.145 125 F HN 0.000 7.857 8.300 -0.739 0.000 0.574