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 2rrd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIPEFKQKAL VAKVSQREEM VKKCLGELTE VCKSLGKVFG VHYFNIFNTV DATA SEQUENCE TLKKLAESLS SDPEVLLQID GVTEDKLEKY GAEVISVLQK YSEWTSPAED DATA SEQUENCE S 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 I N 1.530 122.084 120.570 -0.027 0.000 2.479 2 I HA 0.482 4.640 4.170 -0.020 0.000 0.279 2 I C -2.111 173.941 176.117 -0.109 0.000 1.102 2 I CA -2.283 58.991 61.300 -0.043 0.000 1.196 2 I CB 0.880 38.858 38.000 -0.037 0.000 1.427 2 I HN -0.159 8.032 8.210 -0.031 0.000 0.503 3 P HA 0.153 4.378 4.420 -0.324 0.000 0.274 3 P C -1.304 175.614 177.300 -0.637 0.000 1.231 3 P CA -0.565 62.288 63.100 -0.413 0.000 0.790 3 P CB 1.170 32.591 31.700 -0.466 0.000 0.951 4 E N 0.376 120.163 120.200 -0.689 0.000 2.133 4 E HA 0.258 4.388 4.350 -0.367 0.000 0.274 4 E C -0.601 175.608 176.600 -0.652 0.000 0.930 4 E CA -0.621 55.475 56.400 -0.507 0.000 0.770 4 E CB 1.006 30.559 29.700 -0.244 0.000 1.104 4 E HN 0.118 8.125 8.360 -0.588 0.000 0.403 5 F N 2.864 122.814 119.950 0.000 0.000 2.654 5 F HA 0.227 4.755 4.527 0.001 0.000 0.334 5 F C -0.816 174.984 175.800 0.000 0.000 1.078 5 F CA -0.744 57.256 58.000 0.001 0.000 0.986 5 F CB 1.967 40.968 39.000 0.001 0.000 1.362 5 F HN -0.121 8.118 8.300 -0.103 0.000 0.498 6 K N -2.131 118.403 120.400 0.225 0.000 3.407 6 K HA -0.292 4.084 4.320 0.093 0.000 0.312 6 K C -1.054 175.589 176.600 0.071 0.000 1.302 6 K CA 0.414 56.769 56.287 0.113 0.000 0.931 6 K CB -2.089 30.467 32.500 0.094 0.000 1.257 6 K HN 0.401 8.815 8.250 0.274 0.000 0.454 7 Q N -3.980 115.861 119.800 0.068 0.000 0.703 7 Q HA -0.345 4.008 4.340 0.022 0.000 0.382 7 Q C -1.252 174.758 176.000 0.017 0.000 1.067 7 Q CA 1.338 57.161 55.803 0.033 0.000 0.353 7 Q CB 0.600 29.357 28.738 0.032 0.000 5.443 7 Q HN -0.034 8.226 8.270 0.096 0.068 0.385 8 K N -1.510 118.893 120.400 0.004 0.000 2.313 8 K HA 0.031 4.350 4.320 -0.001 0.000 0.215 8 K C -0.146 176.451 176.600 -0.005 0.000 1.109 8 K CA 0.679 56.963 56.287 -0.004 0.000 0.895 8 K CB 0.656 33.147 32.500 -0.016 0.000 1.234 8 K HN 0.118 8.369 8.250 0.003 0.000 0.463 9 A N 0.641 123.455 122.820 -0.010 0.000 2.536 9 A HA 0.285 4.600 4.320 -0.008 0.000 0.329 9 A C -0.834 176.748 177.584 -0.003 0.000 1.321 9 A CA -0.955 51.075 52.037 -0.012 0.000 0.804 9 A CB -0.312 18.671 19.000 -0.028 0.000 1.126 9 A HN -0.322 7.821 8.150 -0.012 0.000 0.480 10 L N 2.358 123.585 121.223 0.006 0.000 2.416 10 L HA 0.032 4.382 4.340 0.016 0.000 0.272 10 L C -0.011 176.867 176.870 0.013 0.000 1.161 10 L CA 0.707 55.555 54.840 0.013 0.000 0.845 10 L CB 0.636 42.706 42.059 0.017 0.000 1.119 10 L HN 0.213 8.447 8.230 0.006 0.000 0.464 11 V N 4.989 124.915 119.914 0.021 0.000 2.874 11 V HA 0.006 4.140 4.120 0.024 0.000 0.269 11 V C -1.461 174.656 176.094 0.038 0.000 1.359 11 V CA -0.160 62.156 62.300 0.027 0.000 0.927 11 V CB 1.103 32.941 31.823 0.025 0.000 1.101 11 V HN -0.071 8.133 8.190 0.024 0.000 0.469 12 A N 7.395 130.236 122.820 0.035 0.000 6.861 12 A HA -0.206 4.132 4.320 0.030 0.000 0.278 12 A C -1.935 175.671 177.584 0.037 0.000 2.084 12 A CA 0.934 52.993 52.037 0.037 0.000 0.701 12 A CB 0.285 19.313 19.000 0.048 0.000 1.283 12 A HN 0.218 8.386 8.150 0.029 0.000 0.398 13 K N -2.287 118.133 120.400 0.034 0.000 2.971 13 K HA 0.007 4.350 4.320 0.037 0.000 0.223 13 K C -0.625 175.993 176.600 0.029 0.000 1.864 13 K CA -0.073 56.233 56.287 0.032 0.000 1.245 13 K CB 1.451 33.966 32.500 0.025 0.000 2.182 13 K HN -0.166 8.103 8.250 0.031 0.000 0.504 14 V N 2.426 122.353 119.914 0.022 0.000 2.205 14 V HA 0.188 4.318 4.120 0.016 0.000 0.263 14 V C -1.094 175.008 176.094 0.012 0.000 1.138 14 V CA 0.498 62.807 62.300 0.015 0.000 1.059 14 V CB -1.384 30.445 31.823 0.011 0.000 1.232 14 V HN -0.003 8.199 8.190 0.020 0.000 0.469 15 S N 1.918 117.627 115.700 0.015 0.000 3.897 15 S HA -0.018 4.453 4.470 0.002 0.000 0.214 15 S C 0.749 175.354 174.600 0.008 0.000 1.102 15 S CA 1.024 59.230 58.200 0.010 0.000 1.116 15 S CB 0.622 63.831 63.200 0.015 0.000 1.288 15 S HN 0.067 8.390 8.310 0.022 0.000 0.458 16 Q N 1.679 121.497 119.800 0.029 0.000 2.167 16 Q HA -0.240 4.109 4.340 0.015 0.000 0.202 16 Q C 2.164 178.169 176.000 0.009 0.000 0.970 16 Q CA 3.386 59.211 55.803 0.037 0.000 0.855 16 Q CB 0.176 28.979 28.738 0.109 0.000 0.911 16 Q HN 0.279 8.573 8.270 0.040 0.000 0.438 17 R N -1.483 119.029 120.500 0.019 0.000 2.092 17 R HA -0.263 4.077 4.340 0.001 0.000 0.231 17 R C 2.240 178.513 176.300 -0.045 0.000 1.119 17 R CA 3.220 59.319 56.100 -0.002 0.000 0.970 17 R CB -1.053 29.257 30.300 0.017 0.000 0.864 17 R HN 0.268 8.541 8.270 0.032 0.016 0.440 18 E N -1.272 118.906 120.200 -0.036 0.000 2.085 18 E HA -0.313 4.008 4.350 -0.048 0.000 0.194 18 E C 2.530 179.086 176.600 -0.074 0.000 0.994 18 E CA 3.643 60.015 56.400 -0.047 0.000 0.801 18 E CB -0.548 29.134 29.700 -0.031 0.000 0.743 18 E HN 0.305 8.654 8.360 -0.018 0.000 0.453 19 E N -1.651 118.501 120.200 -0.080 0.000 2.285 19 E HA -0.159 4.135 4.350 -0.094 0.000 0.194 19 E C 2.642 179.140 176.600 -0.169 0.000 0.997 19 E CA 2.460 58.796 56.400 -0.107 0.000 0.845 19 E CB -0.199 29.445 29.700 -0.094 0.000 0.782 19 E HN -0.700 7.623 8.360 -0.062 0.000 0.491 20 M N -1.159 118.326 119.600 -0.191 0.000 2.193 20 M HA -0.131 4.135 4.480 -0.356 0.000 0.265 20 M C 2.433 178.520 176.300 -0.355 0.000 1.071 20 M CA 2.231 57.354 55.300 -0.295 0.000 1.140 20 M CB -0.301 32.155 32.600 -0.241 0.000 1.369 20 M HN -0.514 7.528 8.290 -0.140 0.165 0.423 21 V N -2.631 117.134 119.914 -0.248 0.000 2.427 21 V HA -0.318 3.604 4.120 -0.330 0.000 0.248 21 V C 1.532 177.504 176.094 -0.203 0.000 1.051 21 V CA 3.286 65.444 62.300 -0.237 0.000 1.048 21 V CB -1.152 30.591 31.823 -0.133 0.000 0.666 21 V HN 0.187 8.271 8.190 -0.177 0.000 0.456 22 K N -0.381 119.924 120.400 -0.158 0.000 2.026 22 K HA -0.316 3.951 4.320 -0.089 0.000 0.208 22 K C 2.463 178.986 176.600 -0.128 0.000 1.048 22 K CA 2.988 59.206 56.287 -0.115 0.000 0.929 22 K CB -0.802 31.644 32.500 -0.090 0.000 0.713 22 K HN -0.744 7.403 8.250 -0.151 0.013 0.439 23 K N -1.116 119.180 120.400 -0.173 0.000 2.152 23 K HA -0.264 3.993 4.320 -0.105 0.000 0.206 23 K C 1.934 178.450 176.600 -0.141 0.000 1.048 23 K CA 2.833 59.027 56.287 -0.155 0.000 0.933 23 K CB -0.831 31.553 32.500 -0.192 0.000 0.721 23 K HN -0.698 7.433 8.250 -0.200 0.000 0.447 24 C N -0.105 119.033 119.300 -0.271 0.000 2.425 24 C HA -0.176 4.283 4.460 -0.001 0.000 0.277 24 C C 2.120 177.106 174.990 -0.006 0.000 1.280 24 C CA 2.939 61.841 59.018 -0.193 0.000 1.744 24 C CB -1.706 25.761 27.740 -0.454 0.000 1.989 24 C HN -0.389 7.500 8.230 -0.361 0.125 0.491 25 L N 0.220 121.420 121.223 -0.039 0.000 2.046 25 L HA -0.264 4.102 4.340 0.042 0.000 0.208 25 L C 1.970 178.856 176.870 0.026 0.000 1.077 25 L CA 3.010 57.857 54.840 0.012 0.000 0.747 25 L CB -0.220 41.836 42.059 -0.004 0.000 0.896 25 L HN -0.496 7.564 8.230 -0.090 0.116 0.432 26 G N -2.545 106.252 108.800 -0.004 0.000 2.404 26 G HA2 -0.350 3.597 3.960 -0.022 0.000 0.213 26 G HA3 -0.350 3.594 3.960 -0.027 0.000 0.213 26 G C 1.112 176.011 174.900 -0.002 0.000 1.189 26 G CA 1.648 46.739 45.100 -0.014 0.000 0.796 26 G HN -0.685 7.494 8.290 -0.026 0.095 0.532 27 E N 2.419 122.636 120.200 0.028 0.000 2.070 27 E HA -0.334 4.029 4.350 0.023 0.000 0.197 27 E C 2.501 179.141 176.600 0.066 0.000 1.004 27 E CA 3.319 59.752 56.400 0.056 0.000 0.805 27 E CB -0.318 29.458 29.700 0.126 0.000 0.744 27 E HN -0.160 8.214 8.360 0.024 0.000 0.451 28 L N -3.430 117.859 121.223 0.110 0.000 2.127 28 L HA -0.334 4.084 4.340 0.129 0.000 0.211 28 L C 1.763 178.693 176.870 0.101 0.000 1.089 28 L CA 2.873 57.793 54.840 0.133 0.000 0.757 28 L CB -0.452 41.719 42.059 0.188 0.000 0.899 28 L HN 0.180 8.484 8.230 0.124 0.000 0.434 29 T N 0.236 114.820 114.554 0.050 0.000 2.684 29 T HA -0.384 4.016 4.350 0.083 0.000 0.267 29 T C 2.062 176.651 174.700 -0.186 0.000 1.036 29 T CA 4.481 66.538 62.100 -0.071 0.000 1.148 29 T CB -0.938 67.827 68.868 -0.172 0.000 0.863 29 T HN -0.387 7.738 8.240 0.044 0.142 0.436 30 E N 0.975 121.103 120.200 -0.120 0.000 2.023 30 E HA -0.304 3.946 4.350 -0.166 0.000 0.196 30 E C 1.998 178.554 176.600 -0.075 0.000 1.003 30 E CA 2.927 59.259 56.400 -0.113 0.000 0.809 30 E CB -0.886 28.774 29.700 -0.066 0.000 0.755 30 E HN -0.733 7.582 8.360 -0.076 0.000 0.449 31 V N 0.596 120.494 119.914 -0.027 0.000 2.324 31 V HA -0.410 3.706 4.120 -0.007 0.000 0.250 31 V C 1.793 177.867 176.094 -0.034 0.000 1.060 31 V CA 3.540 65.835 62.300 -0.010 0.000 1.042 31 V CB -0.540 31.296 31.823 0.021 0.000 0.650 31 V HN -0.636 7.548 8.190 -0.010 0.000 0.450 32 C N -0.853 118.428 119.300 -0.032 0.000 2.413 32 C HA -0.439 3.882 4.460 -0.231 0.000 0.277 32 C C 2.163 177.134 174.990 -0.031 0.000 1.228 32 C CA 3.972 62.955 59.018 -0.059 0.000 1.731 32 C CB -1.246 26.601 27.740 0.177 0.000 2.042 32 C HN 0.019 8.240 8.230 0.003 0.011 0.468 33 K N -0.318 120.049 120.400 -0.055 0.000 2.032 33 K HA -0.400 3.912 4.320 -0.012 0.000 0.209 33 K C 2.526 179.105 176.600 -0.035 0.000 1.048 33 K CA 3.887 60.125 56.287 -0.082 0.000 0.927 33 K CB -0.559 31.809 32.500 -0.220 0.000 0.712 33 K HN -0.106 8.068 8.250 -0.127 0.000 0.441 34 S N 0.024 115.702 115.700 -0.037 0.000 2.400 34 S HA -0.268 4.196 4.470 -0.010 0.000 0.232 34 S C 2.330 176.956 174.600 0.044 0.000 1.025 34 S CA 3.254 61.452 58.200 -0.004 0.000 0.993 34 S CB -0.209 62.987 63.200 -0.006 0.000 0.808 34 S HN -0.051 8.224 8.310 -0.058 0.000 0.478 35 L N -0.940 120.315 121.223 0.054 0.000 2.179 35 L HA -0.120 4.384 4.340 0.272 0.000 0.208 35 L C 1.822 178.849 176.870 0.261 0.000 1.096 35 L CA 2.079 57.029 54.840 0.183 0.000 0.779 35 L CB -0.181 41.904 42.059 0.043 0.000 0.922 35 L HN -0.275 7.819 8.230 -0.003 0.135 0.443 36 G N -1.219 107.647 108.800 0.111 0.000 2.394 36 G HA2 -0.247 3.838 3.960 0.207 0.000 0.214 36 G HA3 -0.247 3.846 3.960 0.111 -0.065 0.214 36 G C 1.003 175.999 174.900 0.160 0.000 1.176 36 G CA 1.765 46.955 45.100 0.151 0.000 0.786 36 G HN -0.236 7.939 8.290 0.039 0.138 0.533 37 K N 0.959 121.417 120.400 0.096 0.000 2.281 37 K HA -0.251 4.117 4.320 0.079 0.000 0.203 37 K C 1.511 178.138 176.600 0.045 0.000 1.046 37 K CA 2.584 58.910 56.287 0.065 0.000 0.938 37 K CB -0.378 32.138 32.500 0.027 0.000 0.737 37 K HN -0.163 8.129 8.250 0.069 0.000 0.458 38 V N -5.752 114.188 119.914 0.044 0.000 2.825 38 V HA -0.039 4.035 4.120 -0.078 0.000 0.246 38 V C 0.574 176.580 176.094 -0.146 0.000 1.068 38 V CA 1.735 63.992 62.300 -0.072 0.000 1.088 38 V CB 0.168 31.910 31.823 -0.134 0.000 0.733 38 V HN -0.684 7.423 8.190 0.092 0.138 0.468 39 F N -0.647 119.349 119.950 0.076 0.000 2.645 39 F HA 0.175 4.738 4.527 0.060 0.000 0.300 39 F C 0.385 176.229 175.800 0.072 0.000 1.115 39 F CA -0.338 57.713 58.000 0.085 0.000 1.355 39 F CB -0.128 38.967 39.000 0.158 0.000 1.026 39 F HN -0.430 7.963 8.300 0.302 0.088 0.536 40 G N 0.177 109.081 108.800 0.174 0.000 2.341 40 G HA2 -0.307 3.717 3.960 0.106 0.000 0.292 40 G HA3 -0.307 3.714 3.960 0.101 0.000 0.292 40 G C -0.633 174.354 174.900 0.144 0.000 1.021 40 G CA 0.878 46.055 45.100 0.129 0.000 0.905 40 G HN -0.397 7.872 8.290 0.122 0.094 0.508 41 V N -8.504 111.524 119.914 0.190 0.000 3.102 41 V HA 0.415 4.596 4.120 0.102 0.000 0.312 41 V C -1.300 174.946 176.094 0.252 0.000 1.135 41 V CA -3.320 59.082 62.300 0.171 0.000 1.022 41 V CB 3.218 35.145 31.823 0.173 0.000 1.056 41 V HN -0.230 7.962 8.190 0.217 0.127 0.436 42 H N 1.106 120.227 119.070 0.085 0.000 2.546 42 H HA -0.008 4.605 4.556 0.094 0.000 0.365 42 H C 0.856 176.229 175.328 0.076 0.000 1.220 42 H CA -0.528 55.578 56.048 0.096 0.000 1.386 42 H CB 1.377 31.216 29.762 0.129 0.000 1.510 42 H HN -0.027 8.371 8.280 0.197 0.000 0.591 43 Y N 2.653 122.943 120.300 -0.018 0.000 2.081 43 Y HA -0.391 4.052 4.550 -0.177 0.000 0.280 43 Y C 2.003 177.810 175.900 -0.155 0.000 1.163 43 Y CA 3.468 61.459 58.100 -0.181 0.000 1.135 43 Y CB -0.377 37.875 38.460 -0.346 0.000 0.970 43 Y HN 0.344 8.700 8.280 0.127 0.000 0.498 44 F N -4.940 114.842 119.950 -0.280 0.000 2.307 44 F HA -0.170 3.985 4.527 -0.620 0.000 0.301 44 F C 0.971 176.668 175.800 -0.172 0.000 1.076 44 F CA 3.026 60.822 58.000 -0.339 0.000 1.383 44 F CB -0.787 38.131 39.000 -0.137 0.000 1.055 44 F HN -0.052 8.209 8.300 -0.065 0.000 0.526 45 N N -1.632 117.121 118.700 0.089 0.000 2.289 45 N HA -0.207 4.587 4.740 0.090 0.000 0.184 45 N C 1.107 176.597 175.510 -0.034 0.000 1.016 45 N CA 2.941 56.029 53.050 0.063 0.000 0.872 45 N CB 0.125 38.670 38.487 0.097 0.000 0.973 45 N HN -0.642 7.651 8.380 0.139 0.171 0.433 46 I N -1.705 118.722 120.570 -0.238 0.000 2.130 46 I HA -0.246 3.486 4.170 -0.730 0.000 0.234 46 I C 0.614 176.491 176.117 -0.401 0.000 1.067 46 I CA 2.720 63.642 61.300 -0.630 0.000 1.339 46 I CB 0.201 37.645 38.000 -0.927 0.000 1.073 46 I HN -0.410 7.526 8.210 -0.226 0.138 0.405 47 F N -5.856 113.972 119.950 -0.204 0.000 2.578 47 F HA 0.143 4.642 4.527 -0.047 0.000 0.311 47 F C -1.768 173.964 175.800 -0.113 0.000 1.094 47 F CA -2.727 55.205 58.000 -0.112 0.000 0.923 47 F CB 3.338 42.288 39.000 -0.083 0.000 1.230 47 F HN -0.821 7.315 8.300 -0.275 0.000 0.450 48 N N 2.365 121.172 118.700 0.179 0.000 2.408 48 N HA 0.245 5.095 4.740 0.183 0.000 0.260 48 N C 0.923 176.492 175.510 0.098 0.000 1.242 48 N CA -0.221 52.904 53.050 0.126 0.000 0.959 48 N CB 1.855 40.388 38.487 0.077 0.000 1.201 48 N HN -0.052 8.446 8.380 0.197 0.000 0.511 49 T N 1.961 116.588 114.554 0.123 0.000 2.685 49 T HA -0.291 4.132 4.350 0.120 0.000 0.268 49 T C 1.442 176.169 174.700 0.046 0.000 1.034 49 T CA 4.759 66.921 62.100 0.103 0.000 1.149 49 T CB -0.639 68.293 68.868 0.107 0.000 0.860 49 T HN 0.370 8.699 8.240 0.148 0.000 0.449 50 V N -3.364 116.563 119.914 0.022 0.000 2.490 50 V HA -0.194 3.924 4.120 -0.004 0.000 0.250 50 V C 1.513 177.584 176.094 -0.038 0.000 1.061 50 V CA 3.521 65.817 62.300 -0.007 0.000 1.064 50 V CB -0.940 30.876 31.823 -0.013 0.000 0.670 50 V HN -0.135 8.066 8.190 0.028 0.006 0.461 51 T N 3.524 118.044 114.554 -0.055 0.000 2.770 51 T HA -0.241 3.992 4.350 -0.196 0.000 0.258 51 T C 1.717 176.337 174.700 -0.134 0.000 1.039 51 T CA 4.858 66.857 62.100 -0.169 0.000 1.143 51 T CB 0.118 68.819 68.868 -0.279 0.000 0.866 51 T HN -0.461 7.620 8.240 -0.016 0.150 0.428 52 L N 0.164 121.376 121.223 -0.019 0.000 2.013 52 L HA -0.468 3.915 4.340 0.070 0.000 0.212 52 L C 1.953 178.829 176.870 0.012 0.000 1.073 52 L CA 3.882 58.748 54.840 0.042 0.000 0.753 52 L CB -0.622 41.496 42.059 0.098 0.000 0.890 52 L HN 0.189 8.431 8.230 0.019 0.000 0.432 53 K N -3.636 116.764 120.400 -0.000 0.000 2.097 53 K HA -0.354 3.960 4.320 -0.009 0.000 0.205 53 K C 1.910 178.494 176.600 -0.028 0.000 1.050 53 K CA 3.003 59.284 56.287 -0.011 0.000 0.938 53 K CB -0.611 31.885 32.500 -0.006 0.000 0.718 53 K HN -0.303 7.950 8.250 0.006 0.000 0.442 54 K N 0.607 120.980 120.400 -0.045 0.000 1.985 54 K HA -0.260 4.037 4.320 -0.040 0.000 0.210 54 K C 2.478 179.053 176.600 -0.042 0.000 1.047 54 K CA 2.732 58.987 56.287 -0.054 0.000 0.932 54 K CB -0.543 31.905 32.500 -0.086 0.000 0.716 54 K HN -0.740 7.372 8.250 -0.053 0.106 0.439 55 L N -3.531 117.661 121.223 -0.051 0.000 2.189 55 L HA -0.303 4.040 4.340 0.005 0.000 0.214 55 L C 2.209 179.102 176.870 0.037 0.000 1.097 55 L CA 3.174 58.017 54.840 0.005 0.000 0.764 55 L CB -0.852 41.226 42.059 0.032 0.000 0.900 55 L HN -0.031 8.148 8.230 -0.086 0.000 0.436 56 A N -0.927 121.886 122.820 -0.011 0.000 1.862 56 A HA -0.145 4.103 4.320 -0.121 0.000 0.211 56 A C 2.137 179.681 177.584 -0.067 0.000 1.220 56 A CA 1.928 53.922 52.037 -0.071 0.000 0.616 56 A CB -0.353 18.597 19.000 -0.083 0.000 0.878 56 A HN -0.698 7.284 8.150 -0.017 0.157 0.453 57 E N -1.049 119.125 120.200 -0.044 0.000 2.208 57 E HA -0.375 3.951 4.350 -0.041 0.000 0.202 57 E C 1.882 178.470 176.600 -0.019 0.000 1.014 57 E CA 2.349 58.729 56.400 -0.033 0.000 0.819 57 E CB -0.075 29.610 29.700 -0.025 0.000 0.735 57 E HN 0.292 8.517 8.360 -0.039 0.112 0.469 58 S N -2.789 112.906 115.700 -0.007 0.000 2.427 58 S HA -0.130 4.348 4.470 0.012 0.000 0.224 58 S C 0.047 174.670 174.600 0.038 0.000 1.047 58 S CA 1.299 59.508 58.200 0.015 0.000 0.953 58 S CB 0.994 64.206 63.200 0.020 0.000 0.824 58 S HN -0.588 7.680 8.310 -0.010 0.036 0.502 59 L N -2.390 118.861 121.223 0.048 0.000 4.001 59 L HA -0.338 4.078 4.340 0.127 0.000 0.413 59 L C -2.500 174.497 176.870 0.211 0.000 1.185 59 L CA 0.482 55.385 54.840 0.105 0.000 0.963 59 L CB -1.199 40.867 42.059 0.013 0.000 1.976 59 L HN -0.777 7.396 8.230 0.031 0.076 0.939 60 S N -2.883 112.911 115.700 0.157 0.000 2.552 60 S HA 0.326 4.882 4.470 0.143 0.000 0.314 60 S C -0.021 174.642 174.600 0.105 0.000 1.099 60 S CA -1.275 57.000 58.200 0.125 0.000 1.070 60 S CB 1.990 65.237 63.200 0.078 0.000 0.998 60 S HN -0.562 7.787 8.310 0.123 0.034 0.474 61 S N 6.295 122.047 115.700 0.086 0.000 3.530 61 S HA 0.002 4.511 4.470 0.064 0.000 0.279 61 S C -1.117 173.509 174.600 0.042 0.000 1.280 61 S CA -0.023 58.208 58.200 0.052 0.000 0.946 61 S CB -0.675 62.530 63.200 0.007 0.000 1.501 61 S HN 0.244 8.608 8.310 0.089 0.000 0.498 62 D N 4.674 125.100 120.400 0.044 0.000 2.575 62 D HA 0.425 5.084 4.640 0.031 0.000 0.236 62 D C -1.162 175.158 176.300 0.034 0.000 1.075 62 D CA -1.966 52.055 54.000 0.034 0.000 0.860 62 D CB 3.257 44.075 40.800 0.030 0.000 1.475 62 D HN -0.661 7.738 8.370 0.048 0.000 0.474 63 P HA -0.021 4.424 4.420 0.042 0.000 0.217 63 P C 0.399 177.713 177.300 0.024 0.000 1.154 63 P CA 1.835 64.954 63.100 0.032 0.000 0.841 63 P CB 0.530 32.246 31.700 0.027 0.000 0.790 64 E N -1.697 118.514 120.200 0.018 0.000 2.112 64 E HA -0.223 4.134 4.350 0.012 0.000 0.190 64 E C 1.897 178.502 176.600 0.008 0.000 0.979 64 E CA 2.870 59.278 56.400 0.012 0.000 0.814 64 E CB -1.096 28.611 29.700 0.011 0.000 0.762 64 E HN 0.368 8.739 8.360 0.019 0.000 0.460 65 V N -0.419 119.501 119.914 0.011 0.000 2.358 65 V HA -0.312 3.810 4.120 0.003 0.000 0.246 65 V C 1.148 177.239 176.094 -0.006 0.000 1.047 65 V CA 3.446 65.749 62.300 0.006 0.000 1.035 65 V CB -0.327 31.505 31.823 0.014 0.000 0.658 65 V HN -0.177 8.023 8.190 0.016 0.000 0.452 66 L N -3.772 117.450 121.223 -0.002 0.000 2.376 66 L HA -0.250 4.058 4.340 -0.054 0.000 0.219 66 L C 1.742 178.591 176.870 -0.035 0.000 1.133 66 L CA 1.316 56.141 54.840 -0.026 0.000 0.816 66 L CB -0.352 41.710 42.059 0.005 0.000 0.933 66 L HN -0.622 7.615 8.230 0.012 0.000 0.449 67 L N -0.892 120.327 121.223 -0.007 0.000 2.109 67 L HA -0.171 4.174 4.340 0.008 0.000 0.207 67 L C 1.190 178.052 176.870 -0.015 0.000 1.086 67 L CA 2.326 57.165 54.840 -0.001 0.000 0.760 67 L CB -0.595 41.469 42.059 0.010 0.000 0.910 67 L HN -0.606 7.464 8.230 0.001 0.161 0.437 68 Q N -4.942 114.847 119.800 -0.018 0.000 2.482 68 Q HA -0.176 4.155 4.340 -0.015 0.000 0.209 68 Q C 0.188 176.166 176.000 -0.036 0.000 0.961 68 Q CA 0.357 56.148 55.803 -0.020 0.000 0.945 68 Q CB -0.119 28.611 28.738 -0.014 0.000 1.012 68 Q HN -0.760 7.501 8.270 -0.015 0.000 0.515 69 I N -0.843 119.690 120.570 -0.061 0.000 2.813 69 I HA -0.211 3.912 4.170 -0.077 0.000 0.287 69 I C -0.024 176.044 176.117 -0.081 0.000 1.196 69 I CA -0.639 60.604 61.300 -0.094 0.000 1.421 69 I CB -0.092 37.800 38.000 -0.179 0.000 1.365 69 I HN -1.005 6.972 8.210 -0.063 0.196 0.591 70 D N 5.478 125.835 120.400 -0.071 0.000 2.363 70 D HA -0.233 4.387 4.640 -0.032 0.000 0.263 70 D C 0.403 176.675 176.300 -0.046 0.000 1.258 70 D CA 1.734 55.706 54.000 -0.046 0.000 0.907 70 D CB -0.341 40.438 40.800 -0.035 0.000 1.107 70 D HN 0.353 8.679 8.370 -0.073 0.000 0.495 71 G N 4.694 113.484 108.800 -0.016 0.000 2.308 71 G HA2 -0.252 3.726 3.960 0.030 0.000 0.221 71 G HA3 -0.252 3.724 3.960 0.026 0.000 0.221 71 G C -0.671 174.260 174.900 0.051 0.000 1.032 71 G CA -0.236 44.876 45.100 0.020 0.000 0.623 71 G HN -0.148 8.135 8.290 -0.012 0.000 0.506 72 V N 3.220 123.130 119.914 -0.007 0.000 2.715 72 V HA -0.041 4.202 4.120 0.205 0.000 0.299 72 V C -0.505 175.624 176.094 0.057 0.000 1.054 72 V CA 0.816 63.144 62.300 0.046 0.000 1.077 72 V CB 0.294 32.046 31.823 -0.118 0.000 0.972 72 V HN -0.561 7.496 8.190 -0.076 0.087 0.484 73 T N -0.112 114.501 114.554 0.098 0.000 2.742 73 T HA 0.261 4.631 4.350 0.035 0.000 0.282 73 T C 0.308 175.036 174.700 0.047 0.000 1.025 73 T CA -2.737 59.395 62.100 0.054 0.000 1.020 73 T CB 2.594 71.487 68.868 0.042 0.000 1.317 73 T HN -0.602 7.738 8.240 0.165 0.000 0.538 74 E N 0.254 120.467 120.200 0.021 0.000 2.204 74 E HA -0.420 3.941 4.350 0.018 0.000 0.195 74 E C 1.198 177.793 176.600 -0.008 0.000 0.990 74 E CA 3.789 60.195 56.400 0.010 0.000 0.821 74 E CB -0.265 29.436 29.700 0.002 0.000 0.750 74 E HN 0.457 8.827 8.360 0.016 0.000 0.477 75 D N -4.569 115.817 120.400 -0.024 0.000 2.234 75 D HA -0.179 4.409 4.640 -0.088 0.000 0.205 75 D C 1.862 178.077 176.300 -0.142 0.000 0.962 75 D CA 2.416 56.366 54.000 -0.083 0.000 0.855 75 D CB -0.623 40.124 40.800 -0.087 0.000 0.951 75 D HN 0.348 8.687 8.370 -0.009 0.025 0.500 76 K N -0.423 119.958 120.400 -0.032 0.000 2.186 76 K HA -0.052 4.143 4.320 -0.208 0.000 0.202 76 K C 2.214 178.892 176.600 0.129 0.000 1.052 76 K CA 1.805 58.122 56.287 0.050 0.000 0.965 76 K CB 0.034 32.751 32.500 0.363 0.000 0.746 76 K HN -0.819 7.314 8.250 0.027 0.133 0.457 77 L N -1.439 119.856 121.223 0.121 0.000 2.341 77 L HA -0.059 4.405 4.340 0.207 0.000 0.214 77 L C 1.851 178.752 176.870 0.052 0.000 1.115 77 L CA 2.148 57.062 54.840 0.124 0.000 0.820 77 L CB -0.684 41.430 42.059 0.092 0.000 0.944 77 L HN 0.158 8.441 8.230 0.089 0.000 0.452 78 E N -1.628 118.567 120.200 -0.008 0.000 2.276 78 E HA -0.132 4.218 4.350 0.001 0.000 0.193 78 E C 1.157 177.718 176.600 -0.066 0.000 0.983 78 E CA 2.235 58.619 56.400 -0.027 0.000 0.861 78 E CB 0.212 29.890 29.700 -0.036 0.000 0.817 78 E HN -0.501 7.809 8.360 -0.026 0.035 0.485 79 K N -1.412 118.880 120.400 -0.181 0.000 2.161 79 K HA 0.005 4.237 4.320 -0.147 0.000 0.205 79 K C 1.796 178.260 176.600 -0.228 0.000 1.035 79 K CA 1.884 57.986 56.287 -0.309 0.000 0.970 79 K CB 0.691 32.760 32.500 -0.718 0.000 0.866 79 K HN -0.586 7.539 8.250 -0.209 0.000 0.461 80 Y N -2.334 117.881 120.300 -0.141 0.000 2.420 80 Y HA -0.038 4.448 4.550 -0.107 0.000 0.292 80 Y C 1.983 177.880 175.900 -0.005 0.000 1.119 80 Y CA 0.521 58.541 58.100 -0.133 0.000 1.229 80 Y CB -0.081 38.173 38.460 -0.343 0.000 1.026 80 Y HN -0.557 7.456 8.280 -0.446 0.000 0.554 81 G N -0.602 108.305 108.800 0.179 0.000 2.505 81 G HA2 -0.492 3.602 3.960 0.224 0.000 0.220 81 G HA3 -0.492 3.725 3.960 0.129 -0.180 0.220 81 G C 0.926 175.897 174.900 0.119 0.000 1.145 81 G CA 2.555 47.755 45.100 0.165 0.000 0.761 81 G HN -0.110 8.184 8.290 0.127 0.072 0.571 82 A N -1.447 121.430 122.820 0.095 0.000 2.024 82 A HA -0.298 4.060 4.320 0.062 0.000 0.220 82 A C 0.891 178.525 177.584 0.084 0.000 1.164 82 A CA 2.328 54.412 52.037 0.078 0.000 0.643 82 A CB -0.603 18.441 19.000 0.073 0.000 0.806 82 A HN 0.185 8.379 8.150 0.084 0.006 0.451 83 E N -2.403 117.865 120.200 0.113 0.000 2.083 83 E HA -0.021 4.375 4.350 0.076 0.000 0.193 83 E C 2.481 179.133 176.600 0.087 0.000 0.950 83 E CA 1.713 58.172 56.400 0.098 0.000 0.849 83 E CB 1.163 30.938 29.700 0.124 0.000 0.827 83 E HN -0.287 7.992 8.360 0.139 0.164 0.465 84 V N -1.616 118.370 119.914 0.120 0.000 2.324 84 V HA -0.413 3.783 4.120 0.127 0.000 0.250 84 V C 2.138 178.302 176.094 0.117 0.000 1.060 84 V CA 3.220 65.613 62.300 0.155 0.000 1.042 84 V CB -0.928 31.088 31.823 0.322 0.000 0.650 84 V HN 0.278 8.454 8.190 0.138 0.097 0.450 85 I N -1.845 118.787 120.570 0.104 0.000 2.493 85 I HA -0.425 3.772 4.170 0.044 0.000 0.254 85 I C 1.768 177.879 176.117 -0.010 0.000 1.160 85 I CA 3.550 64.880 61.300 0.049 0.000 1.445 85 I CB -0.979 37.055 38.000 0.057 0.000 1.086 85 I HN -0.064 8.112 8.210 0.128 0.110 0.433 86 S N -0.738 114.967 115.700 0.007 0.000 2.400 86 S HA -0.265 4.195 4.470 -0.017 0.000 0.232 86 S C 1.173 175.734 174.600 -0.065 0.000 1.025 86 S CA 3.389 61.580 58.200 -0.015 0.000 0.993 86 S CB -0.313 62.894 63.200 0.011 0.000 0.808 86 S HN -0.451 7.744 8.310 0.039 0.138 0.478 87 V N -1.468 118.399 119.914 -0.079 0.000 3.354 87 V HA -0.141 3.901 4.120 -0.130 0.000 0.258 87 V C 1.309 177.110 176.094 -0.489 0.000 1.159 87 V CA 2.426 64.635 62.300 -0.151 0.000 1.125 87 V CB 0.526 32.333 31.823 -0.026 0.000 0.774 87 V HN -0.768 7.270 8.190 -0.030 0.134 0.464 88 L N -0.801 120.164 121.223 -0.431 0.000 2.375 88 L HA -0.175 3.062 4.340 -1.838 0.000 0.215 88 L C 2.127 178.680 176.870 -0.528 0.000 1.108 88 L CA 1.966 56.380 54.840 -0.710 0.000 0.830 88 L CB -0.225 41.770 42.059 -0.107 0.000 0.959 88 L HN -0.862 7.078 8.230 -0.192 0.175 0.457 89 Q N 0.495 120.129 119.800 -0.276 0.000 2.152 89 Q HA -0.409 3.890 4.340 -0.068 0.000 0.206 89 Q C 1.638 177.579 176.000 -0.098 0.000 0.985 89 Q CA 3.637 59.365 55.803 -0.126 0.000 0.863 89 Q CB -0.321 28.376 28.738 -0.069 0.000 0.904 89 Q HN -0.082 8.019 8.270 -0.230 0.031 0.422 90 K N -2.193 118.096 120.400 -0.186 0.000 2.032 90 K HA -0.328 4.065 4.320 0.122 0.000 0.209 90 K C 2.583 179.343 176.600 0.266 0.000 1.048 90 K CA 3.224 59.533 56.287 0.036 0.000 0.927 90 K CB -0.554 31.960 32.500 0.023 0.000 0.712 90 K HN -0.075 7.960 8.250 -0.330 0.016 0.441 91 Y N -1.909 118.488 120.300 0.161 0.000 2.224 91 Y HA -0.200 4.473 4.550 0.205 0.000 0.289 91 Y C 2.348 178.356 175.900 0.181 0.000 1.146 91 Y CA -0.357 57.841 58.100 0.162 0.000 1.182 91 Y CB -1.589 36.914 38.460 0.072 0.000 0.983 91 Y HN -0.666 7.133 8.280 -0.661 0.084 0.524 92 S N -1.685 114.149 115.700 0.223 0.000 2.419 92 S HA -0.327 4.233 4.470 0.150 0.000 0.235 92 S C 2.191 176.870 174.600 0.131 0.000 1.019 92 S CA 4.220 62.507 58.200 0.145 0.000 0.982 92 S CB -0.530 62.714 63.200 0.074 0.000 0.789 92 S HN -0.415 7.880 8.310 0.129 0.092 0.490 93 E N -0.074 120.218 120.200 0.153 0.000 2.250 93 E HA -0.104 4.262 4.350 0.027 0.000 0.192 93 E C 0.885 177.511 176.600 0.043 0.000 0.986 93 E CA 1.883 58.324 56.400 0.069 0.000 0.849 93 E CB 0.396 30.115 29.700 0.032 0.000 0.797 93 E HN -0.514 7.814 8.360 0.195 0.149 0.482 94 W N -3.548 117.797 121.300 0.075 0.000 2.523 94 W HA 0.021 4.712 4.660 0.052 0.000 0.278 94 W C 1.319 177.872 176.519 0.056 0.000 1.236 94 W CA 1.493 58.880 57.345 0.070 0.000 1.306 94 W CB 0.518 30.036 29.460 0.096 0.000 1.101 94 W HN -0.946 7.405 8.180 0.486 0.121 0.577 95 T N -2.812 111.908 114.554 0.276 0.000 2.812 95 T HA -0.155 4.299 4.350 0.174 0.000 0.264 95 T C 0.749 175.511 174.700 0.104 0.000 1.042 95 T CA 2.114 64.318 62.100 0.172 0.000 1.140 95 T CB 0.232 69.190 68.868 0.150 0.000 0.870 95 T HN 0.020 8.334 8.240 0.302 0.107 0.445 96 S N 1.209 116.956 115.700 0.078 0.000 2.601 96 S HA 0.244 4.736 4.470 0.037 0.000 0.271 96 S C -2.207 172.396 174.600 0.005 0.000 1.305 96 S CA -1.317 56.904 58.200 0.035 0.000 1.022 96 S CB 0.893 64.107 63.200 0.023 0.000 0.940 96 S HN -0.753 7.613 8.310 0.094 0.000 0.525 97 P HA -0.027 4.378 4.420 -0.025 0.000 0.275 97 P C -0.787 176.484 177.300 -0.047 0.000 1.266 97 P CA 0.014 63.100 63.100 -0.022 0.000 0.793 97 P CB 0.572 32.266 31.700 -0.009 0.000 1.074 98 A N -0.792 121.992 122.820 -0.059 0.000 4.207 98 A HA -0.313 3.965 4.320 -0.070 0.000 0.604 98 A C -1.408 176.114 177.584 -0.103 0.000 0.810 98 A CA 0.812 52.807 52.037 -0.070 0.000 0.449 98 A CB -0.052 18.918 19.000 -0.050 0.000 3.445 98 A HN 0.039 8.158 8.150 -0.053 0.000 0.518 99 E N -0.011 120.126 120.200 -0.105 0.000 2.934 99 E HA 0.106 4.382 4.350 -0.123 0.000 0.343 99 E C -1.940 174.606 176.600 -0.090 0.000 1.148 99 E CA -0.571 55.753 56.400 -0.127 0.000 0.803 99 E CB 0.457 30.036 29.700 -0.202 0.000 1.541 99 E HN 0.016 8.324 8.360 -0.085 0.000 0.380 100 D N 1.492 121.853 120.400 -0.065 0.000 2.326 100 D HA 0.437 5.048 4.640 -0.048 0.000 0.251 100 D C 0.453 176.730 176.300 -0.040 0.000 1.023 100 D CA 0.067 54.039 54.000 -0.047 0.000 0.966 100 D CB 1.503 42.281 40.800 -0.037 0.000 1.156 100 D HN -0.040 8.293 8.370 -0.062 0.000 0.494 101 S N 0.000 115.682 115.700 -0.030 0.000 2.498 101 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 101 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 101 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 101 S HN 0.000 8.293 8.310 -0.029 0.000 0.517