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 1f95_1_B DATA FIRST_RESID 1 DATA SEQUENCE MCDRKAVIKN ADMSEEMQQD SVECATQALE KYNIEKDIAA HIKKEFDKKY DATA SEQUENCE NPTWHCIVGR NFGSYVTHET KHFIYFYLGQ VAILLFKSG 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 C N -0.351 118.946 119.300 -0.005 0.000 2.828 2 C HA 0.245 4.700 4.460 -0.010 0.000 0.317 2 C C -1.522 173.463 174.990 -0.009 0.000 1.702 2 C CA -1.050 57.963 59.018 -0.008 0.000 0.999 2 C CB -1.098 26.637 27.740 -0.008 0.000 1.964 2 C HN -0.403 7.825 8.230 -0.004 0.000 0.687 3 D N 2.813 123.207 120.400 -0.009 0.000 2.488 3 D HA -0.103 4.533 4.640 -0.006 0.000 0.238 3 D C -0.685 175.602 176.300 -0.021 0.000 1.138 3 D CA 1.095 55.089 54.000 -0.010 0.000 0.873 3 D CB 0.443 41.239 40.800 -0.007 0.000 1.183 3 D HN -0.008 8.358 8.370 -0.007 0.000 0.458 4 R N 0.956 121.444 120.500 -0.019 0.000 2.979 4 R HA 0.113 4.419 4.340 -0.057 0.000 0.245 4 R C -2.161 174.132 176.300 -0.013 0.000 1.104 4 R CA 0.344 56.426 56.100 -0.030 0.000 1.056 4 R CB 1.197 31.483 30.300 -0.023 0.000 1.265 4 R HN 0.153 8.417 8.270 -0.011 0.000 0.470 5 K N 3.864 124.254 120.400 -0.018 0.000 2.561 5 K HA 0.141 4.475 4.320 0.024 0.000 0.254 5 K C -1.324 175.296 176.600 0.033 0.000 0.942 5 K CA -0.957 55.339 56.287 0.014 0.000 0.818 5 K CB 3.050 35.562 32.500 0.020 0.000 1.306 5 K HN -0.003 8.343 8.250 -0.053 -0.129 0.435 6 A N 4.510 127.376 122.820 0.078 0.000 2.407 6 A HA 0.266 4.816 4.320 0.202 -0.109 0.248 6 A C -0.536 177.127 177.584 0.131 0.000 1.082 6 A CA 0.424 52.553 52.037 0.153 0.000 0.785 6 A CB 0.614 19.712 19.000 0.163 0.000 1.020 6 A HN 0.596 8.786 8.150 0.067 0.000 0.489 7 V N 2.387 122.410 119.914 0.182 0.000 3.138 7 V HA 0.023 4.198 4.120 0.091 0.000 0.307 7 V C -0.482 175.693 176.094 0.134 0.000 0.985 7 V CA -0.877 61.504 62.300 0.135 0.000 1.291 7 V CB 1.564 33.477 31.823 0.151 0.000 0.933 7 V HN 0.097 8.450 8.190 0.272 0.000 0.504 8 I N 4.120 124.771 120.570 0.134 0.000 3.015 8 I HA -0.414 3.907 4.170 0.251 0.000 0.309 8 I C 0.094 176.218 176.117 0.012 0.000 1.229 8 I CA 1.484 62.849 61.300 0.109 0.000 1.430 8 I CB -0.116 37.892 38.000 0.013 0.000 1.347 8 I HN 0.221 8.499 8.210 0.113 0.000 0.544 9 K N 9.376 129.750 120.400 -0.044 0.000 2.128 9 K HA -0.049 4.209 4.320 -0.104 0.000 0.202 9 K C -0.434 176.130 176.600 -0.059 0.000 1.050 9 K CA 0.538 56.752 56.287 -0.121 0.000 0.966 9 K CB 1.381 33.679 32.500 -0.336 0.000 0.759 9 K HN 0.489 8.623 8.250 -0.012 0.109 0.454 10 N N -4.219 114.452 118.700 -0.048 0.000 2.928 10 N HA -0.025 4.666 4.740 -0.081 0.000 0.247 10 N C -2.964 172.371 175.510 -0.291 0.000 1.141 10 N CA 0.541 53.534 53.050 -0.095 0.000 0.977 10 N CB 2.917 41.406 38.487 0.004 0.000 1.663 10 N HN -0.288 8.077 8.380 -0.026 0.000 0.509 11 A N 1.299 123.918 122.820 -0.337 0.000 2.517 11 A HA 0.130 4.035 4.320 -0.847 -0.094 0.297 11 A C -1.994 175.399 177.584 -0.317 0.000 1.050 11 A CA 0.002 51.758 52.037 -0.467 0.000 0.694 11 A CB 2.782 21.616 19.000 -0.277 0.000 1.277 11 A HN 0.279 8.304 8.150 -0.209 0.000 0.400 12 D N 3.569 123.775 120.400 -0.323 0.000 2.443 12 D HA 0.438 5.043 4.640 -0.058 0.000 0.281 12 D C -1.498 174.771 176.300 -0.052 0.000 1.210 12 D CA 0.557 54.512 54.000 -0.075 0.000 0.875 12 D CB 0.405 41.281 40.800 0.126 0.000 1.125 12 D HN 0.712 8.634 8.370 -0.520 0.136 0.503 13 M N -4.709 114.838 119.600 -0.089 0.000 3.015 13 M HA 0.071 4.517 4.480 -0.109 -0.031 0.272 13 M C -2.214 174.023 176.300 -0.106 0.000 1.085 13 M CA -0.627 54.603 55.300 -0.116 0.000 0.795 13 M CB 3.063 35.574 32.600 -0.149 0.000 1.632 13 M HN -0.717 7.514 8.290 -0.098 0.000 0.535 14 S N 0.774 116.406 115.700 -0.113 0.000 2.573 14 S HA -0.242 4.201 4.470 -0.045 0.000 0.297 14 S C 1.661 176.225 174.600 -0.059 0.000 1.280 14 S CA 1.422 59.583 58.200 -0.065 0.000 1.061 14 S CB 1.521 64.696 63.200 -0.041 0.000 0.812 14 S HN 0.655 8.867 8.310 -0.164 0.000 0.500 15 E N 8.149 128.323 120.200 -0.042 0.000 2.070 15 E HA -0.337 3.974 4.350 -0.065 0.000 0.197 15 E C 2.230 178.809 176.600 -0.033 0.000 1.004 15 E CA 3.289 59.662 56.400 -0.045 0.000 0.805 15 E CB -0.529 29.152 29.700 -0.032 0.000 0.744 15 E HN 0.692 9.033 8.360 -0.032 0.000 0.451 16 E N -0.692 119.505 120.200 -0.004 0.000 2.110 16 E HA -0.308 4.051 4.350 0.015 0.000 0.193 16 E C 2.364 178.993 176.600 0.048 0.000 0.988 16 E CA 2.399 58.815 56.400 0.027 0.000 0.804 16 E CB -0.779 28.955 29.700 0.056 0.000 0.745 16 E HN -0.563 7.798 8.360 0.001 0.000 0.458 17 M N 0.141 119.750 119.600 0.015 0.000 2.099 17 M HA -0.324 4.171 4.480 0.026 0.000 0.262 17 M C 2.109 178.401 176.300 -0.013 0.000 1.067 17 M CA 3.486 58.757 55.300 -0.049 0.000 1.124 17 M CB 0.163 32.629 32.600 -0.224 0.000 1.353 17 M HN -0.249 7.943 8.290 -0.004 0.096 0.410 18 Q N -2.156 117.601 119.800 -0.072 0.000 2.119 18 Q HA -0.339 3.925 4.340 -0.126 0.000 0.201 18 Q C 2.420 178.335 176.000 -0.141 0.000 0.972 18 Q CA 2.586 58.315 55.803 -0.123 0.000 0.847 18 Q CB -0.679 27.962 28.738 -0.161 0.000 0.903 18 Q HN 0.340 8.562 8.270 -0.081 0.000 0.433 19 Q N 0.581 120.325 119.800 -0.093 0.000 2.119 19 Q HA -0.353 3.889 4.340 -0.163 0.000 0.201 19 Q C 2.100 178.085 176.000 -0.027 0.000 0.972 19 Q CA 3.016 58.765 55.803 -0.091 0.000 0.847 19 Q CB -0.129 28.578 28.738 -0.052 0.000 0.903 19 Q HN 0.387 8.509 8.270 -0.065 0.109 0.433 20 D N -0.567 119.864 120.400 0.052 0.000 2.149 20 D HA -0.238 4.436 4.640 0.056 0.000 0.198 20 D C 2.340 178.761 176.300 0.202 0.000 0.990 20 D CA 3.160 57.225 54.000 0.108 0.000 0.839 20 D CB -0.112 40.785 40.800 0.161 0.000 0.948 20 D HN 0.091 8.283 8.370 0.054 0.210 0.460 21 S N 0.436 116.334 115.700 0.330 0.000 2.368 21 S HA -0.277 4.646 4.470 0.756 0.000 0.225 21 S C 2.157 176.913 174.600 0.259 0.000 1.030 21 S CA 3.941 62.392 58.200 0.419 0.000 0.999 21 S CB -0.028 63.270 63.200 0.163 0.000 0.844 21 S HN -0.518 7.822 8.310 0.229 0.107 0.459 22 V N 1.725 121.581 119.914 -0.097 0.000 2.287 22 V HA -0.476 3.576 4.120 -0.114 0.000 0.248 22 V C 1.900 178.089 176.094 0.158 0.000 1.053 22 V CA 4.233 66.460 62.300 -0.120 0.000 1.027 22 V CB -0.837 30.800 31.823 -0.310 0.000 0.646 22 V HN -0.442 7.544 8.190 -0.193 0.089 0.447 23 E N -0.852 119.405 120.200 0.095 0.000 2.112 23 E HA -0.225 4.177 4.350 0.087 0.000 0.190 23 E C 2.372 179.049 176.600 0.128 0.000 0.979 23 E CA 3.048 59.503 56.400 0.091 0.000 0.814 23 E CB -0.283 29.443 29.700 0.045 0.000 0.762 23 E HN -0.247 8.145 8.360 0.054 0.000 0.460 24 C N -0.184 119.219 119.300 0.172 0.000 2.422 24 C HA -0.343 4.213 4.460 0.160 0.000 0.279 24 C C 1.764 176.917 174.990 0.270 0.000 1.305 24 C CA 3.410 62.555 59.018 0.211 0.000 1.757 24 C CB -1.446 26.440 27.740 0.243 0.000 1.962 24 C HN 0.482 8.628 8.230 0.178 0.191 0.499 25 A N 0.173 123.185 122.820 0.320 0.000 1.874 25 A HA -0.193 4.273 4.320 0.243 0.000 0.214 25 A C 1.250 178.933 177.584 0.164 0.000 1.189 25 A CA 3.186 55.388 52.037 0.274 0.000 0.615 25 A CB -0.668 18.556 19.000 0.373 0.000 0.830 25 A HN 0.595 8.751 8.150 0.371 0.216 0.443 26 T N 1.402 116.058 114.554 0.169 0.000 2.652 26 T HA -0.431 3.964 4.350 0.074 0.000 0.267 26 T C 2.488 177.213 174.700 0.042 0.000 1.039 26 T CA 4.608 66.764 62.100 0.093 0.000 1.153 26 T CB -0.556 68.366 68.868 0.090 0.000 0.863 26 T HN -0.160 8.217 8.240 0.228 0.000 0.428 27 Q N -0.214 119.611 119.800 0.042 0.000 2.124 27 Q HA -0.214 4.107 4.340 -0.032 0.000 0.202 27 Q C 2.394 178.344 176.000 -0.083 0.000 0.977 27 Q CA 2.577 58.371 55.803 -0.015 0.000 0.850 27 Q CB -0.723 28.018 28.738 0.005 0.000 0.901 27 Q HN 0.251 8.457 8.270 0.075 0.109 0.429 28 A N 0.310 123.110 122.820 -0.033 0.000 1.940 28 A HA -0.267 3.824 4.320 -0.380 0.000 0.219 28 A C 2.204 179.771 177.584 -0.028 0.000 1.176 28 A CA 3.124 55.110 52.037 -0.085 0.000 0.631 28 A CB -0.826 18.255 19.000 0.136 0.000 0.814 28 A HN -0.388 7.608 8.150 0.062 0.191 0.446 29 L N -2.277 118.948 121.223 0.004 0.000 2.072 29 L HA -0.231 4.269 4.340 0.038 -0.137 0.205 29 L C 2.292 179.142 176.870 -0.034 0.000 1.079 29 L CA 2.407 57.251 54.840 0.006 0.000 0.752 29 L CB -0.188 41.872 42.059 0.002 0.000 0.906 29 L HN 0.090 8.232 8.230 0.020 0.100 0.436 30 E N -1.092 119.071 120.200 -0.062 0.000 2.118 30 E HA -0.296 4.019 4.350 -0.059 0.000 0.195 30 E C 1.793 178.308 176.600 -0.142 0.000 0.992 30 E CA 2.654 59.005 56.400 -0.082 0.000 0.804 30 E CB 0.004 29.660 29.700 -0.075 0.000 0.741 30 E HN -0.580 7.675 8.360 -0.050 0.075 0.458 31 K N -3.689 116.564 120.400 -0.245 0.000 2.067 31 K HA -0.115 4.002 4.320 -0.337 0.000 0.203 31 K C 0.982 177.295 176.600 -0.479 0.000 1.048 31 K CA 1.681 57.702 56.287 -0.443 0.000 0.954 31 K CB 1.340 33.411 32.500 -0.715 0.000 0.737 31 K HN -0.598 7.497 8.250 -0.236 0.014 0.444 32 Y N -2.664 117.574 120.300 -0.103 0.000 2.360 32 Y HA 0.040 4.561 4.550 -0.047 0.000 0.337 32 Y C -1.158 174.718 175.900 -0.041 0.000 1.039 32 Y CA -0.679 57.383 58.100 -0.062 0.000 1.109 32 Y CB 1.378 39.804 38.460 -0.056 0.000 1.201 32 Y HN 0.046 8.092 8.280 -0.209 0.109 0.458 33 N N 0.063 118.844 118.700 0.135 0.000 2.380 33 N HA 0.117 4.889 4.740 0.053 0.000 0.255 33 N C -1.777 173.771 175.510 0.064 0.000 1.158 33 N CA -0.306 52.785 53.050 0.069 0.000 0.878 33 N CB 0.666 39.176 38.487 0.039 0.000 1.138 33 N HN 0.375 8.852 8.380 0.163 0.000 0.509 34 I N -0.955 119.660 120.570 0.076 0.000 2.649 34 I HA 0.103 4.294 4.170 0.036 0.000 0.289 34 I C -0.182 175.948 176.117 0.023 0.000 1.222 34 I CA -1.301 60.023 61.300 0.039 0.000 1.046 34 I CB 2.527 40.541 38.000 0.024 0.000 1.272 34 I HN -0.584 7.619 8.210 0.116 0.077 0.425 35 E N 7.251 127.464 120.200 0.021 0.000 2.169 35 E HA -0.533 3.835 4.350 0.030 0.000 0.202 35 E C 1.335 177.919 176.600 -0.026 0.000 1.016 35 E CA 4.683 61.090 56.400 0.013 0.000 0.817 35 E CB -0.598 29.113 29.700 0.019 0.000 0.736 35 E HN 0.743 9.121 8.360 0.029 0.000 0.462 36 K N -3.373 116.999 120.400 -0.047 0.000 2.020 36 K HA -0.396 3.878 4.320 -0.078 0.000 0.212 36 K C 1.888 178.412 176.600 -0.128 0.000 1.050 36 K CA 3.201 59.440 56.287 -0.079 0.000 0.929 36 K CB -0.871 31.585 32.500 -0.073 0.000 0.714 36 K HN 0.122 8.334 8.250 -0.032 0.019 0.443 37 D N 0.303 120.587 120.400 -0.194 0.000 2.162 37 D HA -0.077 4.296 4.640 -0.445 0.000 0.203 37 D C 2.467 178.584 176.300 -0.306 0.000 0.967 37 D CA 2.404 56.127 54.000 -0.462 0.000 0.840 37 D CB -0.324 39.957 40.800 -0.865 0.000 0.972 37 D HN -0.547 7.740 8.370 -0.138 0.000 0.482 38 I N 0.586 121.122 120.570 -0.056 0.000 2.127 38 I HA -0.574 3.721 4.170 0.207 0.000 0.241 38 I C 1.866 178.048 176.117 0.108 0.000 1.075 38 I CA 4.438 65.797 61.300 0.098 0.000 1.334 38 I CB -0.243 37.809 38.000 0.087 0.000 1.040 38 I HN 0.043 8.227 8.210 -0.043 0.000 0.405 39 A N -1.014 121.829 122.820 0.038 0.000 1.855 39 A HA -0.230 4.133 4.320 0.072 0.000 0.215 39 A C 1.762 179.369 177.584 0.037 0.000 1.191 39 A CA 2.839 54.897 52.037 0.035 0.000 0.613 39 A CB -0.676 18.310 19.000 -0.023 0.000 0.829 39 A HN 0.395 8.437 8.150 0.001 0.109 0.442 40 A N -1.757 121.052 122.820 -0.019 0.000 1.986 40 A HA -0.448 3.857 4.320 -0.024 0.000 0.220 40 A C 1.368 178.962 177.584 0.016 0.000 1.171 40 A CA 3.071 55.090 52.037 -0.031 0.000 0.640 40 A CB -0.775 18.169 19.000 -0.092 0.000 0.811 40 A HN -0.322 7.795 8.150 -0.055 0.000 0.451 41 H N -0.237 118.813 119.070 -0.035 0.000 2.299 41 H HA -0.266 4.326 4.556 0.060 0.000 0.302 41 H C 2.062 177.450 175.328 0.100 0.000 1.078 41 H CA 3.950 60.040 56.048 0.070 0.000 1.323 41 H CB 0.295 30.196 29.762 0.232 0.000 1.381 41 H HN -0.070 8.151 8.280 0.101 0.120 0.498 42 I N -0.159 120.542 120.570 0.217 0.000 2.208 42 I HA -0.479 3.808 4.170 0.195 0.000 0.245 42 I C 1.963 178.207 176.117 0.211 0.000 1.097 42 I CA 3.955 65.397 61.300 0.237 0.000 1.363 42 I CB -0.065 38.136 38.000 0.335 0.000 1.051 42 I HN -0.356 8.044 8.210 0.316 0.000 0.413 43 K N -0.111 120.377 120.400 0.147 0.000 2.009 43 K HA -0.450 4.007 4.320 0.228 0.000 0.210 43 K C 2.000 178.661 176.600 0.101 0.000 1.049 43 K CA 3.946 60.324 56.287 0.152 0.000 0.929 43 K CB -0.249 32.308 32.500 0.094 0.000 0.714 43 K HN 0.244 8.566 8.250 0.119 0.000 0.440 44 K N -1.345 119.059 120.400 0.007 0.000 2.063 44 K HA -0.382 3.948 4.320 0.016 0.000 0.208 44 K C 2.760 179.304 176.600 -0.093 0.000 1.048 44 K CA 3.435 59.701 56.287 -0.035 0.000 0.928 44 K CB -0.201 32.254 32.500 -0.075 0.000 0.713 44 K HN -0.509 7.735 8.250 -0.010 0.000 0.442 45 E N -1.160 118.920 120.200 -0.200 0.000 2.077 45 E HA -0.284 3.905 4.350 -0.268 0.000 0.193 45 E C 2.706 179.096 176.600 -0.350 0.000 0.989 45 E CA 2.750 58.965 56.400 -0.308 0.000 0.800 45 E CB -0.532 28.913 29.700 -0.425 0.000 0.746 45 E HN -0.572 7.650 8.360 -0.230 0.000 0.452 46 F N -0.766 118.999 119.950 -0.308 0.000 2.206 46 F HA -0.257 4.088 4.527 -0.304 0.000 0.298 46 F C 2.547 178.046 175.800 -0.502 0.000 1.090 46 F CA 4.058 61.675 58.000 -0.639 0.000 1.323 46 F CB -0.048 38.111 39.000 -1.401 0.000 1.028 46 F HN -0.023 8.235 8.300 -0.070 0.000 0.492 47 D N -0.721 119.697 120.400 0.030 0.000 2.178 47 D HA -0.282 4.777 4.640 0.698 0.000 0.202 47 D C 1.622 178.032 176.300 0.182 0.000 0.974 47 D CA 2.917 57.110 54.000 0.321 0.000 0.841 47 D CB -0.028 40.941 40.800 0.282 0.000 0.953 47 D HN 0.291 8.576 8.370 0.038 0.108 0.478 48 K N -2.329 118.097 120.400 0.042 0.000 2.166 48 K HA -0.126 4.217 4.320 0.039 0.000 0.201 48 K C 2.271 178.845 176.600 -0.043 0.000 1.052 48 K CA 1.877 58.164 56.287 0.000 0.000 0.969 48 K CB 0.568 33.040 32.500 -0.047 0.000 0.761 48 K HN -0.039 7.991 8.250 -0.016 0.211 0.459 49 K N -2.482 117.836 120.400 -0.136 0.000 2.099 49 K HA -0.024 4.171 4.320 -0.208 0.000 0.203 49 K C 1.364 177.816 176.600 -0.245 0.000 1.047 49 K CA 1.637 57.761 56.287 -0.272 0.000 0.963 49 K CB 0.274 32.475 32.500 -0.498 0.000 0.759 49 K HN 0.055 8.095 8.250 -0.163 0.112 0.451 50 Y N -3.113 117.215 120.300 0.046 0.000 2.466 50 Y HA -0.071 4.619 4.550 0.233 0.000 0.272 50 Y C -1.322 174.844 175.900 0.443 0.000 1.169 50 Y CA 0.074 58.346 58.100 0.286 0.000 1.285 50 Y CB 0.128 38.846 38.460 0.430 0.000 1.078 50 Y HN -0.529 7.650 8.280 0.008 0.106 0.523 51 N N -5.140 113.808 118.700 0.413 0.000 4.213 51 N HA -0.241 4.693 4.740 0.231 -0.055 0.325 51 N C -2.767 173.026 175.510 0.472 0.000 2.172 51 N CA -0.400 52.855 53.050 0.342 0.000 2.937 51 N CB -0.306 38.336 38.487 0.258 0.000 0.317 51 N HN -0.774 7.690 8.380 0.264 0.074 0.727 52 P HA 0.036 4.832 4.420 0.480 -0.088 0.271 52 P C -1.078 176.308 177.300 0.145 0.000 1.233 52 P CA 0.068 63.350 63.100 0.304 0.000 0.789 52 P CB 0.729 32.541 31.700 0.186 0.000 0.951 53 T N 0.550 115.132 114.554 0.048 0.000 2.824 53 T HA 0.262 4.988 4.350 0.309 -0.190 0.282 53 T C -1.116 173.653 174.700 0.116 0.000 0.993 53 T CA -0.473 61.734 62.100 0.179 0.000 0.967 53 T CB 2.266 71.240 68.868 0.177 0.000 0.960 53 T HN -0.161 8.038 8.240 -0.069 0.000 0.441 54 W N 4.883 126.304 121.300 0.201 0.000 2.573 54 W HA 0.150 4.988 4.660 0.121 -0.105 0.326 54 W C -0.891 175.741 176.519 0.188 0.000 1.049 54 W CA -0.903 56.539 57.345 0.162 0.000 1.220 54 W CB 1.729 31.264 29.460 0.126 0.000 1.373 54 W HN 0.185 8.728 8.180 0.604 0.000 0.507 55 H N 2.236 121.247 119.070 -0.099 0.000 2.459 55 H HA 0.241 4.717 4.556 -0.133 0.000 0.332 55 H C -1.374 173.697 175.328 -0.428 0.000 1.094 55 H CA -1.270 54.590 56.048 -0.313 0.000 1.224 55 H CB 2.572 32.031 29.762 -0.505 0.000 1.449 55 H HN 1.049 9.220 8.280 0.019 0.121 0.484 56 C N 3.351 122.570 119.300 -0.134 0.000 2.634 56 C HA 0.681 5.211 4.460 -0.175 -0.175 0.313 56 C C -1.789 173.131 174.990 -0.116 0.000 1.198 56 C CA -1.861 57.088 59.018 -0.115 0.000 1.605 56 C CB 2.178 29.921 27.740 0.006 0.000 2.196 56 C HN 0.433 8.607 8.230 -0.094 0.000 0.486 57 I N 4.401 124.914 120.570 -0.094 0.000 2.894 57 I HA 0.376 4.461 4.170 -0.142 0.000 0.302 57 I C -2.689 173.435 176.117 0.011 0.000 1.188 57 I CA -1.374 59.858 61.300 -0.113 0.000 1.014 57 I CB 4.091 41.964 38.000 -0.212 0.000 1.242 57 I HN 0.758 8.825 8.210 -0.068 0.103 0.430 58 V N 1.829 121.747 119.914 0.006 0.000 2.891 58 V HA 0.954 5.489 4.120 0.287 -0.243 0.304 58 V C -0.579 175.664 176.094 0.247 0.000 1.171 58 V CA -2.060 60.341 62.300 0.168 0.000 0.943 58 V CB 3.332 35.204 31.823 0.081 0.000 1.037 58 V HN 0.234 8.348 8.190 -0.128 0.000 0.427 59 G N 3.372 112.480 108.800 0.512 0.000 2.579 59 G HA2 0.389 4.515 3.960 0.277 0.000 0.292 59 G HA3 0.389 4.814 3.960 0.776 0.000 0.292 59 G C -1.043 174.087 174.900 0.382 0.000 1.484 59 G CA 0.217 45.618 45.100 0.501 0.000 0.813 59 G HN 0.371 8.968 8.290 0.511 0.000 0.515 60 R N -0.915 119.745 120.500 0.266 0.000 2.115 60 R HA -0.331 4.252 4.340 0.199 -0.123 0.230 60 R C -0.809 175.617 176.300 0.210 0.000 1.111 60 R CA 2.033 58.259 56.100 0.210 0.000 0.976 60 R CB 0.807 31.193 30.300 0.143 0.000 0.870 60 R HN 0.470 8.884 8.270 0.240 0.000 0.445 61 N N -3.847 114.973 118.700 0.199 0.000 2.635 61 N HA -0.033 4.663 4.740 -0.073 0.000 0.260 61 N C -1.821 173.807 175.510 0.198 0.000 1.078 61 N CA 0.408 53.501 53.050 0.072 0.000 1.012 61 N CB 0.869 39.391 38.487 0.057 0.000 1.677 61 N HN -0.662 7.879 8.380 0.301 0.020 0.514 62 F N 2.874 122.885 119.950 0.102 0.000 2.728 62 F HA 0.203 4.775 4.527 0.075 0.000 0.315 62 F C -1.547 174.322 175.800 0.114 0.000 1.096 62 F CA -0.640 57.418 58.000 0.096 0.000 0.997 62 F CB 0.352 39.408 39.000 0.094 0.000 1.252 62 F HN 0.017 8.133 8.300 -0.307 0.000 0.458 63 G N 1.021 110.030 108.800 0.349 0.000 2.417 63 G HA2 0.309 4.399 3.960 0.216 0.000 0.334 63 G HA3 0.309 4.378 3.960 0.181 0.000 0.334 63 G C -1.604 173.500 174.900 0.341 0.000 1.150 63 G CA -0.221 45.042 45.100 0.271 0.000 0.923 63 G HN 0.236 8.721 8.290 0.326 0.000 0.485 64 S N -0.470 115.405 115.700 0.293 0.000 2.558 64 S HA -0.012 4.593 4.470 0.224 0.000 0.277 64 S C -1.872 172.854 174.600 0.209 0.000 1.143 64 S CA -0.505 57.847 58.200 0.254 0.000 0.865 64 S CB 1.799 65.163 63.200 0.274 0.000 1.102 64 S HN -0.027 8.436 8.310 0.255 0.000 0.454 65 Y N 4.659 125.001 120.300 0.070 0.000 2.341 65 Y HA 0.324 4.874 4.550 0.000 0.000 0.337 65 Y C -1.342 174.547 175.900 -0.019 0.000 1.014 65 Y CA -0.604 57.504 58.100 0.012 0.000 1.111 65 Y CB 0.652 39.113 38.460 0.002 0.000 1.194 65 Y HN -0.057 8.391 8.280 0.281 0.000 0.462 66 V N 2.177 121.975 119.914 -0.194 0.000 3.077 66 V HA 0.391 4.567 4.120 0.094 0.000 0.299 66 V C -1.964 173.841 176.094 -0.481 0.000 1.276 66 V CA -0.873 61.321 62.300 -0.177 0.000 0.993 66 V CB 2.994 34.704 31.823 -0.187 0.000 1.076 66 V HN -0.005 7.807 8.190 -0.629 0.000 0.434 67 T N 5.712 120.068 114.554 -0.329 0.000 2.829 67 T HA 0.424 4.453 4.350 -0.535 0.000 0.280 67 T C -1.193 173.242 174.700 -0.442 0.000 0.999 67 T CA -0.177 61.682 62.100 -0.401 0.000 0.983 67 T CB 1.888 70.639 68.868 -0.196 0.000 0.968 67 T HN 0.096 8.250 8.240 -0.142 0.000 0.446 68 H N 2.917 121.676 119.070 -0.519 0.000 3.196 68 H HA 0.607 5.058 4.556 -0.294 -0.072 0.303 68 H C -1.259 173.918 175.328 -0.252 0.000 1.605 68 H CA -2.114 53.706 56.048 -0.381 0.000 1.351 68 H CB 2.124 31.617 29.762 -0.448 0.000 1.860 68 H HN 0.229 7.941 8.280 -0.947 0.000 0.697 69 E N -0.550 119.626 120.200 -0.040 0.000 3.553 69 E HA 0.066 4.313 4.350 -0.171 0.000 0.546 69 E C -0.257 176.363 176.600 0.033 0.000 0.242 69 E CA 0.320 56.669 56.400 -0.085 0.000 3.197 69 E CB 1.244 30.855 29.700 -0.149 0.000 2.344 69 E HN 0.445 8.780 8.360 0.102 0.086 0.359 70 T N -0.349 114.280 114.554 0.126 0.000 2.956 70 T HA 0.198 4.716 4.350 0.281 0.000 0.312 70 T C -0.684 174.211 174.700 0.325 0.000 1.151 70 T CA -0.257 61.964 62.100 0.202 0.000 1.024 70 T CB 2.086 71.005 68.868 0.086 0.000 1.140 70 T HN 0.170 8.436 8.240 0.044 0.000 0.473 71 K N 0.941 121.493 120.400 0.253 0.000 3.274 71 K HA -0.438 4.032 4.320 0.066 -0.111 0.300 71 K C -2.196 174.381 176.600 -0.039 0.000 1.230 71 K CA 1.478 57.843 56.287 0.130 0.000 0.884 71 K CB -1.120 31.450 32.500 0.115 0.000 1.242 71 K HN 0.602 8.998 8.250 0.243 0.000 0.467 72 H N -4.726 114.349 119.070 0.008 0.000 2.597 72 H HA 0.303 4.859 4.556 0.000 0.000 0.225 72 H C -2.271 173.003 175.328 -0.089 0.000 1.422 72 H CA -1.156 54.825 56.048 -0.112 0.000 1.335 72 H CB -0.021 29.493 29.762 -0.412 0.000 1.783 72 H HN -0.397 7.994 8.280 0.278 0.055 0.513 73 F N 1.288 121.145 119.950 -0.156 0.000 2.615 73 F HA 0.673 5.289 4.527 -0.090 -0.143 0.312 73 F C -3.121 172.638 175.800 -0.068 0.000 1.119 73 F CA -1.291 56.572 58.000 -0.228 0.000 0.979 73 F CB 3.892 42.399 39.000 -0.821 0.000 1.266 73 F HN -0.287 8.028 8.300 0.025 0.000 0.444 74 I N 4.863 125.252 120.570 -0.301 0.000 2.785 74 I HA 0.472 4.341 4.170 -0.712 -0.126 0.293 74 I C -3.777 172.380 176.117 0.067 0.000 1.446 74 I CA -0.396 60.688 61.300 -0.360 0.000 1.028 74 I CB 4.265 42.185 38.000 -0.134 0.000 1.349 74 I HN 1.157 9.457 8.210 0.310 0.096 0.438 75 Y N 7.467 127.741 120.300 -0.044 0.000 2.401 75 Y HA 0.752 5.661 4.550 0.319 -0.168 0.330 75 Y C -2.696 173.395 175.900 0.317 0.000 1.071 75 Y CA -3.163 55.068 58.100 0.218 0.000 1.049 75 Y CB 3.411 42.000 38.460 0.215 0.000 1.239 75 Y HN 0.802 8.984 8.280 -0.016 0.088 0.437 76 F N 2.981 123.056 119.950 0.209 0.000 2.608 76 F HA 0.495 5.045 4.527 -0.116 -0.093 0.309 76 F C -3.254 172.579 175.800 0.055 0.000 1.103 76 F CA -3.078 54.926 58.000 0.007 0.000 0.954 76 F CB 2.425 41.444 39.000 0.033 0.000 1.267 76 F HN 0.427 9.119 8.300 0.653 0.000 0.444 77 Y N 3.507 123.713 120.300 -0.157 0.000 2.365 77 Y HA 0.091 4.581 4.550 -0.240 -0.085 0.340 77 Y C -2.120 173.726 175.900 -0.090 0.000 1.016 77 Y CA -0.257 57.730 58.100 -0.188 0.000 1.196 77 Y CB 1.251 39.607 38.460 -0.173 0.000 1.167 77 Y HN 0.000 8.268 8.280 0.148 0.101 0.509 78 L N 7.816 128.721 121.223 -0.529 0.000 2.349 78 L HA 0.562 5.056 4.340 -0.155 -0.247 0.278 78 L C -0.181 176.412 176.870 -0.462 0.000 0.996 78 L CA -2.039 52.600 54.840 -0.335 0.000 0.825 78 L CB 2.528 44.466 42.059 -0.202 0.000 1.243 78 L HN 0.566 8.293 8.230 -0.677 0.097 0.412 79 G N 6.701 115.322 108.800 -0.299 0.000 2.634 79 G HA2 -0.423 3.464 3.960 -0.122 0.000 0.309 79 G HA3 -0.423 3.436 3.960 -0.167 0.000 0.309 79 G C 0.163 174.851 174.900 -0.353 0.000 1.265 79 G CA 1.176 46.139 45.100 -0.228 0.000 0.998 79 G HN 0.478 8.597 8.290 -0.179 0.063 0.551 80 Q N 2.028 121.701 119.800 -0.211 0.000 2.412 80 Q HA 0.022 4.345 4.340 -0.029 0.000 0.298 80 Q C -1.593 174.311 176.000 -0.161 0.000 0.938 80 Q CA -0.177 55.556 55.803 -0.115 0.000 0.968 80 Q CB -0.527 28.202 28.738 -0.016 0.000 1.187 80 Q HN 0.293 8.475 8.270 -0.146 0.000 0.421 81 V N -3.690 115.926 119.914 -0.497 0.000 3.236 81 V HA 0.211 4.436 4.120 -0.012 -0.111 0.287 81 V C -3.168 172.628 176.094 -0.496 0.000 1.491 81 V CA -1.957 60.174 62.300 -0.282 0.000 1.037 81 V CB 3.706 35.459 31.823 -0.116 0.000 1.160 81 V HN -0.526 7.006 8.190 -0.923 0.104 0.453 82 A N 3.502 126.325 122.820 0.004 0.000 2.355 82 A HA 0.525 4.930 4.320 -0.033 -0.104 0.324 82 A C -2.142 175.533 177.584 0.152 0.000 1.117 82 A CA -2.231 49.896 52.037 0.150 0.000 0.785 82 A CB 3.098 22.325 19.000 0.378 0.000 1.254 82 A HN 0.757 8.878 8.150 0.156 0.122 0.453 83 I N 1.089 121.664 120.570 0.008 0.000 2.448 83 I HA 0.454 4.831 4.170 0.082 -0.158 0.281 83 I C -1.840 174.378 176.117 0.169 0.000 1.027 83 I CA -0.777 60.491 61.300 -0.054 0.000 1.111 83 I CB 2.525 40.264 38.000 -0.435 0.000 1.236 83 I HN 0.588 8.727 8.210 -0.118 0.000 0.452 84 L N 8.404 129.694 121.223 0.112 0.000 2.322 84 L HA 0.702 5.105 4.340 0.105 0.000 0.279 84 L C -2.430 174.462 176.870 0.037 0.000 1.036 84 L CA -1.440 53.371 54.840 -0.050 0.000 0.807 84 L CB 3.654 45.453 42.059 -0.432 0.000 1.226 84 L HN 0.951 9.140 8.230 0.120 0.113 0.433 85 L N 6.384 127.690 121.223 0.138 0.000 2.482 85 L HA 1.020 5.481 4.340 -0.135 -0.203 0.263 85 L C -2.587 174.429 176.870 0.244 0.000 0.957 85 L CA -0.760 54.102 54.840 0.038 0.000 0.836 85 L CB 4.426 46.461 42.059 -0.039 0.000 1.324 85 L HN 0.961 9.362 8.230 0.286 0.000 0.406 86 F N 0.007 120.077 119.950 0.199 0.000 2.714 86 F HA 0.569 5.266 4.527 0.007 -0.165 0.313 86 F C -2.628 173.067 175.800 -0.175 0.000 1.104 86 F CA -1.377 56.635 58.000 0.020 0.000 1.005 86 F CB 1.642 40.602 39.000 -0.067 0.000 1.268 86 F HN 0.563 8.729 8.300 -0.224 0.000 0.449 87 K N 2.142 122.406 120.400 -0.227 0.000 2.276 87 K HA 0.335 4.567 4.320 -0.414 -0.160 0.283 87 K C -0.584 175.898 176.600 -0.197 0.000 1.044 87 K CA 0.466 56.488 56.287 -0.441 0.000 0.944 87 K CB 1.045 33.035 32.500 -0.849 0.000 1.012 87 K HN 0.433 8.504 8.250 -0.298 0.000 0.472 88 S N 1.898 117.358 115.700 -0.401 0.000 2.801 88 S HA 0.178 4.523 4.470 -0.210 0.000 0.236 88 S C -0.079 174.439 174.600 -0.136 0.000 0.852 88 S CA -0.949 57.020 58.200 -0.386 0.000 1.089 88 S CB 0.315 63.198 63.200 -0.528 0.000 1.376 88 S HN -0.125 7.937 8.310 -0.414 0.000 0.470 89 G N 0.000 108.795 108.800 -0.008 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.994 3.960 0.056 0.000 0.244 89 G CA 0.000 45.164 45.100 0.107 0.000 0.502 89 G HN 0.000 8.232 8.290 -0.097 0.000 0.925