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 1p1a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMQVTLKT LQQQTFKIDI DPEETVKALK EKIESEKGKD AFPVAGQKLI DATA SEQUENCE YAGKILNDDT ALKEYKIDEK NFVVVMVTKP KAVST 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 3.977 3.960 0.028 0.000 0.244 1 G C 0.000 174.932 174.900 0.054 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 S N 0.274 116.008 115.700 0.057 0.000 2.442 2 S HA -0.176 4.346 4.470 0.087 0.000 0.236 2 S C -0.729 174.038 174.600 0.278 0.000 1.007 2 S CA 1.056 59.315 58.200 0.098 0.000 0.965 2 S CB 0.325 63.541 63.200 0.027 0.000 0.773 2 S HN -0.025 8.304 8.310 0.031 0.000 0.504 3 H N -0.793 118.276 119.070 -0.002 0.000 2.855 3 H HA 0.292 4.946 4.556 -0.002 -0.099 0.363 3 H C -1.626 173.700 175.328 -0.004 0.000 1.185 3 H CA -0.903 55.144 56.048 -0.002 0.000 1.174 3 H CB 2.744 32.507 29.762 0.001 0.000 1.857 3 H HN -0.690 7.658 8.280 0.167 0.032 0.565 4 M N -0.043 119.597 119.600 0.067 0.000 2.531 4 M HA 0.413 4.915 4.480 0.036 0.000 0.286 4 M C -2.831 173.470 176.300 0.001 0.000 1.232 4 M CA -0.764 54.549 55.300 0.021 0.000 0.877 4 M CB 3.876 36.470 32.600 -0.011 0.000 1.726 4 M HN 0.818 8.999 8.290 -0.005 0.105 0.463 5 Q N 1.878 121.679 119.800 0.002 0.000 2.301 5 Q HA 0.894 5.386 4.340 -0.004 -0.154 0.267 5 Q C -1.510 174.472 176.000 -0.030 0.000 1.035 5 Q CA -1.524 54.276 55.803 -0.003 0.000 0.856 5 Q CB 2.924 31.672 28.738 0.017 0.000 1.337 5 Q HN 0.118 8.391 8.270 0.005 0.000 0.450 6 V N 1.139 121.026 119.914 -0.046 0.000 3.007 6 V HA 0.291 4.372 4.120 -0.064 0.000 0.311 6 V C -1.139 174.903 176.094 -0.086 0.000 1.120 6 V CA -1.189 61.066 62.300 -0.076 0.000 0.980 6 V CB 4.124 35.876 31.823 -0.117 0.000 1.033 6 V HN 0.872 9.041 8.190 -0.035 0.000 0.429 7 T N 7.094 121.609 114.554 -0.064 0.000 2.767 7 T HA 0.483 4.926 4.350 -0.137 -0.175 0.288 7 T C -1.064 173.534 174.700 -0.169 0.000 0.963 7 T CA 0.282 62.330 62.100 -0.086 0.000 1.019 7 T CB 0.566 69.460 68.868 0.045 0.000 0.923 7 T HN 0.206 8.429 8.240 -0.028 0.000 0.468 8 L N 6.793 127.738 121.223 -0.464 0.000 2.333 8 L HA 0.743 5.092 4.340 -0.321 -0.202 0.280 8 L C -0.860 175.689 176.870 -0.535 0.000 1.004 8 L CA -1.299 53.169 54.840 -0.620 0.000 0.820 8 L CB 1.964 43.293 42.059 -1.217 0.000 1.247 8 L HN 1.060 8.829 8.230 -0.580 0.113 0.416 9 K N 3.302 123.540 120.400 -0.270 0.000 2.106 9 K HA 1.028 5.457 4.320 -0.154 -0.201 0.246 9 K C -0.106 176.474 176.600 -0.032 0.000 0.987 9 K CA -1.424 54.763 56.287 -0.168 0.000 0.904 9 K CB 3.029 35.398 32.500 -0.217 0.000 1.071 9 K HN 0.985 9.135 8.250 -0.166 0.000 0.453 10 T N -3.587 111.002 114.554 0.058 0.000 2.865 10 T HA 0.750 5.375 4.350 0.179 -0.168 0.294 10 T C 1.390 176.174 174.700 0.141 0.000 1.119 10 T CA -2.834 59.370 62.100 0.173 0.000 1.007 10 T CB 3.251 72.314 68.868 0.325 0.000 1.225 10 T HN -0.163 8.099 8.240 0.035 0.000 0.515 11 L N -4.945 116.376 121.223 0.163 0.000 2.642 11 L HA 0.024 4.405 4.340 0.068 0.000 0.236 11 L C 0.290 177.208 176.870 0.081 0.000 1.169 11 L CA 1.765 56.662 54.840 0.095 0.000 0.851 11 L CB -0.467 41.630 42.059 0.064 0.000 0.968 11 L HN 0.332 8.697 8.230 0.226 0.000 0.453 12 Q N -0.811 119.066 119.800 0.128 0.000 2.211 12 Q HA 0.141 4.517 4.340 0.061 0.000 0.301 12 Q C -1.042 175.010 176.000 0.086 0.000 0.884 12 Q CA -1.239 54.627 55.803 0.105 0.000 1.115 12 Q CB -0.390 28.439 28.738 0.152 0.000 1.217 12 Q HN -0.300 7.977 8.270 0.189 0.106 0.451 13 Q N -4.076 115.759 119.800 0.060 0.000 2.468 13 Q HA -0.479 3.868 4.340 0.012 0.000 0.289 13 Q C -1.328 174.688 176.000 0.026 0.000 1.299 13 Q CA 1.225 57.045 55.803 0.028 0.000 0.838 13 Q CB -2.726 26.024 28.738 0.020 0.000 1.195 13 Q HN 0.248 8.481 8.270 0.059 0.072 0.456 14 Q N -3.863 115.963 119.800 0.042 0.000 2.501 14 Q HA 0.503 4.857 4.340 0.024 0.000 0.288 14 Q C -1.781 174.245 176.000 0.043 0.000 1.051 14 Q CA -1.567 54.266 55.803 0.051 0.000 0.788 14 Q CB 3.912 32.702 28.738 0.087 0.000 1.469 14 Q HN -0.304 8.000 8.270 0.056 0.000 0.416 15 T N 1.475 116.057 114.554 0.047 0.000 2.912 15 T HA 0.988 5.521 4.350 -0.039 -0.207 0.299 15 T C -1.086 173.700 174.700 0.145 0.000 1.052 15 T CA -0.689 61.413 62.100 0.003 0.000 0.996 15 T CB 2.341 71.130 68.868 -0.131 0.000 1.070 15 T HN 0.111 8.384 8.240 0.055 0.000 0.465 16 F N 1.464 121.372 119.950 -0.071 0.000 2.726 16 F HA 0.379 4.879 4.527 -0.045 0.000 0.324 16 F C -2.777 172.999 175.800 -0.038 0.000 1.140 16 F CA -2.272 55.694 58.000 -0.056 0.000 0.964 16 F CB 2.588 41.545 39.000 -0.072 0.000 1.399 16 F HN 0.874 8.891 8.300 -0.294 0.106 0.491 17 K N 0.694 121.217 120.400 0.205 0.000 2.471 17 K HA 0.791 5.291 4.320 -0.018 -0.191 0.252 17 K C -0.961 175.732 176.600 0.155 0.000 0.938 17 K CA -1.254 55.084 56.287 0.084 0.000 0.796 17 K CB 1.648 34.189 32.500 0.067 0.000 1.161 17 K HN 0.066 8.531 8.250 0.358 0.000 0.425 18 I N -1.539 119.084 120.570 0.088 0.000 3.191 18 I HA 0.361 4.596 4.170 0.109 0.000 0.313 18 I C -2.626 173.518 176.117 0.045 0.000 1.193 18 I CA -2.197 59.163 61.300 0.099 0.000 0.968 18 I CB 3.938 42.029 38.000 0.151 0.000 1.262 18 I HN 0.530 8.746 8.210 0.009 0.000 0.456 19 D N 0.344 120.777 120.400 0.056 0.000 2.934 19 D HA 0.728 5.539 4.640 0.011 -0.165 0.230 19 D C -1.837 174.474 176.300 0.018 0.000 1.204 19 D CA -1.058 52.972 54.000 0.050 0.000 0.873 19 D CB 3.095 43.957 40.800 0.103 0.000 1.645 19 D HN -0.217 8.197 8.370 0.073 0.000 0.502 20 I N -6.083 114.392 120.570 -0.158 0.000 3.279 20 I HA 0.489 4.242 4.170 -0.694 0.000 0.315 20 I C -2.159 173.500 176.117 -0.762 0.000 1.225 20 I CA -2.698 58.307 61.300 -0.491 0.000 0.947 20 I CB 3.028 40.886 38.000 -0.237 0.000 1.293 20 I HN 0.672 8.811 8.210 -0.119 0.000 0.468 21 D N 1.591 121.454 120.400 -0.895 0.000 2.382 21 D HA 0.148 4.766 4.640 -0.259 -0.133 0.259 21 D C 0.089 176.286 176.300 -0.172 0.000 1.224 21 D CA -1.381 52.394 54.000 -0.375 0.000 0.894 21 D CB 0.409 41.107 40.800 -0.170 0.000 1.127 21 D HN 0.202 8.067 8.370 -0.842 0.000 0.487 22 P HA -0.068 4.311 4.420 -0.069 0.000 0.230 22 P C 0.290 177.560 177.300 -0.050 0.000 1.158 22 P CA 1.308 64.370 63.100 -0.064 0.000 0.769 22 P CB 0.390 32.064 31.700 -0.043 0.000 0.807 23 E N -3.359 116.815 120.200 -0.043 0.000 2.479 23 E HA 0.026 4.349 4.350 -0.045 0.000 0.193 23 E C -0.078 176.503 176.600 -0.032 0.000 1.049 23 E CA -0.244 56.134 56.400 -0.036 0.000 0.870 23 E CB 0.233 29.920 29.700 -0.023 0.000 0.944 23 E HN -0.021 8.610 8.360 -0.042 -0.296 0.492 24 E N 0.185 120.363 120.200 -0.036 0.000 2.371 24 E HA 0.069 4.410 4.350 -0.015 0.000 0.257 24 E C -0.486 176.111 176.600 -0.004 0.000 1.134 24 E CA -0.280 56.105 56.400 -0.024 0.000 0.919 24 E CB 1.020 30.697 29.700 -0.037 0.000 1.025 24 E HN -0.539 7.625 8.360 -0.054 0.164 0.438 25 T N -3.405 111.158 114.554 0.015 0.000 2.754 25 T HA 0.039 4.604 4.350 0.075 -0.170 0.286 25 T C 1.875 176.614 174.700 0.065 0.000 0.997 25 T CA -0.510 61.622 62.100 0.054 0.000 0.982 25 T CB 1.320 70.219 68.868 0.052 0.000 1.027 25 T HN 0.162 8.408 8.240 0.009 0.000 0.529 26 V N 0.931 120.911 119.914 0.109 0.000 2.546 26 V HA -0.544 3.596 4.120 0.035 0.000 0.254 26 V C 1.483 177.593 176.094 0.027 0.000 1.076 26 V CA 4.420 66.752 62.300 0.054 0.000 1.087 26 V CB -0.675 31.162 31.823 0.023 0.000 0.674 26 V HN 0.159 8.456 8.190 0.178 0.000 0.470 27 K N -0.317 120.104 120.400 0.033 0.000 2.074 27 K HA -0.396 4.021 4.320 0.026 -0.081 0.209 27 K C 1.764 178.374 176.600 0.018 0.000 1.048 27 K CA 3.367 59.669 56.287 0.026 0.000 0.926 27 K CB -0.398 32.118 32.500 0.027 0.000 0.713 27 K HN -0.660 7.587 8.250 0.045 0.030 0.444 28 A N -1.405 121.421 122.820 0.010 0.000 1.873 28 A HA -0.223 4.100 4.320 0.005 0.000 0.215 28 A C 1.797 179.378 177.584 -0.004 0.000 1.186 28 A CA 2.931 54.967 52.037 -0.001 0.000 0.616 28 A CB -0.647 18.342 19.000 -0.018 0.000 0.823 28 A HN -0.471 7.675 8.150 0.013 0.012 0.442 29 L N -1.863 119.354 121.223 -0.010 0.000 2.131 29 L HA -0.266 4.064 4.340 -0.016 0.000 0.210 29 L C 1.699 178.573 176.870 0.007 0.000 1.092 29 L CA 2.693 57.525 54.840 -0.013 0.000 0.759 29 L CB -0.216 41.825 42.059 -0.029 0.000 0.903 29 L HN -0.685 7.540 8.230 -0.008 0.000 0.435 30 K N -1.324 119.084 120.400 0.013 0.000 2.137 30 K HA -0.244 4.096 4.320 0.035 0.000 0.202 30 K C 2.206 178.829 176.600 0.038 0.000 1.052 30 K CA 2.619 58.924 56.287 0.030 0.000 0.961 30 K CB -0.037 32.480 32.500 0.029 0.000 0.741 30 K HN 0.154 8.392 8.250 0.010 0.019 0.452 31 E N -0.811 119.407 120.200 0.030 0.000 2.077 31 E HA -0.407 3.965 4.350 0.037 0.000 0.193 31 E C 1.997 178.613 176.600 0.026 0.000 0.989 31 E CA 3.109 59.527 56.400 0.030 0.000 0.800 31 E CB -0.048 29.666 29.700 0.024 0.000 0.746 31 E HN -0.066 8.308 8.360 0.024 0.000 0.452 32 K N -2.829 117.585 120.400 0.023 0.000 2.211 32 K HA -0.201 4.129 4.320 0.018 0.000 0.203 32 K C 1.498 178.105 176.600 0.012 0.000 1.050 32 K CA 2.575 58.874 56.287 0.021 0.000 0.945 32 K CB -0.287 32.228 32.500 0.025 0.000 0.732 32 K HN -0.432 7.831 8.250 0.021 0.000 0.451 33 I N -8.121 112.459 120.570 0.016 0.000 2.716 33 I HA -0.005 4.119 4.170 -0.077 0.000 0.259 33 I C 1.013 177.083 176.117 -0.079 0.000 1.172 33 I CA 1.055 62.330 61.300 -0.041 0.000 1.478 33 I CB 0.231 38.244 38.000 0.023 0.000 1.104 33 I HN -0.818 7.390 8.210 0.033 0.022 0.439 34 E N 1.483 121.682 120.200 -0.001 0.000 2.153 34 E HA -0.399 3.996 4.350 0.075 0.000 0.194 34 E C 2.286 178.892 176.600 0.010 0.000 0.988 34 E CA 3.301 59.724 56.400 0.038 0.000 0.811 34 E CB -0.450 29.288 29.700 0.064 0.000 0.746 34 E HN -0.521 7.850 8.360 0.020 0.000 0.466 35 S N -1.114 114.583 115.700 -0.006 0.000 2.442 35 S HA -0.180 4.289 4.470 -0.002 0.000 0.236 35 S C 1.241 175.818 174.600 -0.037 0.000 1.007 35 S CA 3.109 61.301 58.200 -0.013 0.000 0.965 35 S CB -0.269 62.927 63.200 -0.007 0.000 0.773 35 S HN -0.480 7.821 8.310 -0.002 0.008 0.504 36 E N -0.385 119.768 120.200 -0.078 0.000 2.290 36 E HA -0.001 4.292 4.350 -0.096 0.000 0.197 36 E C 0.939 177.460 176.600 -0.131 0.000 0.948 36 E CA 1.508 57.831 56.400 -0.128 0.000 0.895 36 E CB 1.132 30.701 29.700 -0.218 0.000 0.865 36 E HN -0.619 7.520 8.360 -0.086 0.170 0.486 37 K N -3.819 116.514 120.400 -0.112 0.000 2.440 37 K HA 0.202 4.504 4.320 -0.031 0.000 0.207 37 K C -0.497 176.184 176.600 0.134 0.000 1.112 37 K CA -0.262 56.009 56.287 -0.026 0.000 1.036 37 K CB 1.984 34.376 32.500 -0.180 0.000 0.935 37 K HN -0.094 8.082 8.250 -0.122 0.000 0.564 38 G N 0.163 109.020 108.800 0.095 0.000 2.719 38 G HA2 -0.299 3.754 3.960 0.051 0.000 0.686 38 G HA3 -0.299 3.854 3.960 0.068 -0.152 0.686 38 G C -0.165 174.801 174.900 0.110 0.000 1.201 38 G CA -0.503 44.647 45.100 0.084 0.000 0.768 38 G HN -0.351 7.867 8.290 0.041 0.096 0.629 39 K N 1.418 121.857 120.400 0.065 0.000 2.160 39 K HA -0.330 4.028 4.320 0.063 0.000 0.206 39 K C 0.024 176.640 176.600 0.027 0.000 1.047 39 K CA 1.889 58.205 56.287 0.049 0.000 0.930 39 K CB -0.202 32.316 32.500 0.030 0.000 0.720 39 K HN 0.545 8.824 8.250 0.048 0.000 0.450 40 D N -5.776 114.635 120.400 0.018 0.000 2.348 40 D HA -0.095 4.535 4.640 -0.017 0.000 0.216 40 D C -0.291 175.979 176.300 -0.051 0.000 0.970 40 D CA 1.463 55.456 54.000 -0.010 0.000 0.889 40 D CB -0.477 40.320 40.800 -0.004 0.000 0.912 40 D HN -0.276 8.075 8.370 0.030 0.037 0.524 41 A N -2.668 120.116 122.820 -0.060 0.000 2.141 41 A HA 0.065 4.206 4.320 -0.299 0.000 0.196 41 A C -0.866 176.362 177.584 -0.593 0.000 1.502 41 A CA 0.634 52.510 52.037 -0.269 0.000 1.075 41 A CB 2.624 21.529 19.000 -0.159 0.000 1.217 41 A HN -0.449 7.559 8.150 0.027 0.158 0.477 42 F N -1.553 118.400 119.950 0.004 0.000 2.566 42 F HA 0.436 4.975 4.527 0.019 0.000 0.347 42 F C -2.696 173.112 175.800 0.012 0.000 1.515 42 F CA -2.352 55.656 58.000 0.014 0.000 1.103 42 F CB 1.822 40.835 39.000 0.022 0.000 1.385 42 F HN -0.202 8.194 8.300 0.160 0.000 0.560 43 P HA 0.054 4.691 4.420 0.068 -0.175 0.266 43 P C 0.678 178.022 177.300 0.073 0.000 1.215 43 P CA -0.478 62.660 63.100 0.064 0.000 0.763 43 P CB 0.511 32.225 31.700 0.023 0.000 0.806 44 V N 7.186 127.142 119.914 0.069 0.000 2.324 44 V HA -0.564 3.600 4.120 0.074 0.000 0.250 44 V C 1.353 177.474 176.094 0.045 0.000 1.060 44 V CA 4.348 66.684 62.300 0.060 0.000 1.042 44 V CB -0.240 31.612 31.823 0.048 0.000 0.650 44 V HN 0.686 9.322 8.190 0.068 -0.405 0.450 45 A N -4.374 118.467 122.820 0.035 0.000 2.172 45 A HA -0.214 4.122 4.320 0.025 0.000 0.216 45 A C 0.109 177.708 177.584 0.024 0.000 1.154 45 A CA 1.131 53.184 52.037 0.026 0.000 0.701 45 A CB -0.407 18.605 19.000 0.020 0.000 0.789 45 A HN 0.314 8.485 8.150 0.034 0.000 0.465 46 G N -2.679 106.138 108.800 0.029 0.000 4.773 46 G HA2 0.270 4.241 3.960 0.018 0.000 0.269 46 G HA3 0.270 4.201 3.960 0.012 0.036 0.269 46 G C -2.230 172.689 174.900 0.032 0.000 0.992 46 G CA -0.212 44.901 45.100 0.022 0.000 0.775 46 G HN -0.130 7.992 8.290 0.037 0.190 0.471 47 Q N -1.975 117.858 119.800 0.055 0.000 2.433 47 Q HA 0.932 5.436 4.340 0.070 -0.122 0.279 47 Q C -1.674 174.365 176.000 0.064 0.000 1.105 47 Q CA -1.997 53.855 55.803 0.080 0.000 0.815 47 Q CB 3.593 32.422 28.738 0.151 0.000 1.403 47 Q HN -0.760 7.542 8.270 0.053 0.000 0.435 48 K N -0.509 119.930 120.400 0.065 0.000 2.482 48 K HA 0.374 4.709 4.320 0.026 0.000 0.257 48 K C -2.239 174.383 176.600 0.035 0.000 0.969 48 K CA -0.759 55.551 56.287 0.038 0.000 0.842 48 K CB 4.164 36.682 32.500 0.029 0.000 1.359 48 K HN 0.727 8.925 8.250 0.087 0.104 0.441 49 L N -0.724 120.500 121.223 0.002 0.000 2.409 49 L HA 0.900 5.439 4.340 0.011 -0.192 0.262 49 L C -1.463 175.386 176.870 -0.034 0.000 0.992 49 L CA -0.497 54.334 54.840 -0.016 0.000 0.817 49 L CB 4.263 46.291 42.059 -0.053 0.000 1.350 49 L HN 0.393 8.616 8.230 -0.012 0.000 0.411 50 I N -0.337 120.229 120.570 -0.006 0.000 2.569 50 I HA 0.582 4.943 4.170 -0.015 -0.200 0.290 50 I C -1.969 174.197 176.117 0.082 0.000 1.088 50 I CA -2.245 59.064 61.300 0.015 0.000 1.047 50 I CB 4.151 42.168 38.000 0.028 0.000 1.237 50 I HN 0.837 9.056 8.210 0.015 0.000 0.421 51 Y N 9.210 129.452 120.300 -0.097 0.000 2.907 51 Y HA 0.190 4.698 4.550 -0.069 0.000 0.332 51 Y C -1.322 174.533 175.900 -0.074 0.000 1.211 51 Y CA -3.153 54.895 58.100 -0.085 0.000 1.387 51 Y CB -0.613 37.787 38.460 -0.099 0.000 1.396 51 Y HN 0.209 8.536 8.280 0.078 0.000 0.519 52 A N 4.132 126.891 122.820 -0.102 0.000 2.798 52 A HA -0.330 3.941 4.320 -0.081 0.000 0.282 52 A C -0.582 176.909 177.584 -0.156 0.000 1.464 52 A CA 1.224 53.145 52.037 -0.192 0.000 0.844 52 A CB -1.451 17.306 19.000 -0.405 0.000 1.006 52 A HN 0.435 8.615 8.150 0.050 0.000 0.577 53 G N -6.866 101.881 108.800 -0.089 0.000 2.425 53 G HA2 -0.213 3.726 3.960 -0.035 0.000 0.177 53 G HA3 -0.213 3.701 3.960 -0.077 0.000 0.177 53 G C -0.886 173.990 174.900 -0.041 0.000 0.999 53 G CA -0.374 44.690 45.100 -0.061 0.000 0.723 53 G HN 0.115 8.339 8.290 -0.052 0.035 0.491 54 K N 1.178 121.556 120.400 -0.036 0.000 2.156 54 K HA 0.249 4.574 4.320 0.008 0.000 0.271 54 K C -1.006 175.590 176.600 -0.006 0.000 0.995 54 K CA -1.165 55.124 56.287 0.003 0.000 0.890 54 K CB 1.357 33.887 32.500 0.051 0.000 1.073 54 K HN -0.645 7.455 8.250 -0.056 0.116 0.454 55 I N 3.911 124.480 120.570 -0.002 0.000 2.287 55 I HA 0.071 4.221 4.170 -0.033 0.000 0.290 55 I C 0.068 176.151 176.117 -0.056 0.000 1.069 55 I CA -0.791 60.497 61.300 -0.020 0.000 1.237 55 I CB -0.434 37.569 38.000 0.005 0.000 1.418 55 I HN 0.292 8.516 8.210 0.023 0.000 0.481 56 L N 7.657 128.776 121.223 -0.173 0.000 2.453 56 L HA 0.175 4.163 4.340 -0.586 0.000 0.261 56 L C -1.197 175.599 176.870 -0.124 0.000 1.179 56 L CA -0.618 53.987 54.840 -0.391 0.000 0.813 56 L CB 0.434 42.136 42.059 -0.595 0.000 1.110 56 L HN -0.293 7.850 8.230 -0.146 0.000 0.466 57 N N 0.707 119.415 118.700 0.013 0.000 2.352 57 N HA 0.160 4.937 4.740 0.061 0.000 0.291 57 N C -0.139 175.448 175.510 0.129 0.000 1.040 57 N CA -0.765 52.356 53.050 0.119 0.000 0.864 57 N CB 2.531 41.133 38.487 0.191 0.000 1.440 57 N HN -0.029 8.386 8.380 0.058 0.000 0.483 58 D N 4.189 124.631 120.400 0.071 0.000 2.403 58 D HA -0.207 4.469 4.640 0.061 0.000 0.227 58 D C -0.577 175.760 176.300 0.062 0.000 0.995 58 D CA 2.586 56.622 54.000 0.060 0.000 0.928 58 D CB 0.244 41.068 40.800 0.039 0.000 0.887 58 D HN 0.521 8.922 8.370 0.052 0.000 0.529 59 D N -4.154 116.288 120.400 0.071 0.000 2.513 59 D HA 0.196 4.860 4.640 0.039 0.000 0.222 59 D C -1.413 174.916 176.300 0.047 0.000 1.210 59 D CA -0.572 53.458 54.000 0.050 0.000 0.825 59 D CB 0.831 41.654 40.800 0.038 0.000 1.037 59 D HN 0.006 8.542 8.370 0.086 -0.114 0.506 60 T N 1.835 116.438 114.554 0.081 0.000 2.861 60 T HA 0.191 4.523 4.350 -0.031 0.000 0.287 60 T C -1.757 172.934 174.700 -0.014 0.000 1.003 60 T CA -1.091 61.017 62.100 0.012 0.000 0.977 60 T CB 2.669 71.534 68.868 -0.006 0.000 0.996 60 T HN -0.561 7.763 8.240 0.140 0.000 0.448 61 A N 6.333 129.085 122.820 -0.113 0.000 2.462 61 A HA -0.033 4.345 4.320 -0.020 -0.070 0.243 61 A C 0.940 178.416 177.584 -0.181 0.000 1.076 61 A CA -0.136 51.843 52.037 -0.097 0.000 0.773 61 A CB 0.634 19.579 19.000 -0.092 0.000 1.010 61 A HN 0.680 8.757 8.150 -0.122 0.000 0.493 62 L N 2.743 123.956 121.223 -0.016 0.000 2.079 62 L HA -0.369 4.214 4.340 0.405 0.000 0.210 62 L C 2.518 179.377 176.870 -0.020 0.000 1.081 62 L CA 3.217 58.116 54.840 0.098 0.000 0.752 62 L CB -0.636 41.461 42.059 0.063 0.000 0.896 62 L HN 0.703 8.938 8.230 0.009 0.000 0.433 63 K N -1.469 118.878 120.400 -0.088 0.000 2.280 63 K HA -0.214 4.073 4.320 -0.056 0.000 0.202 63 K C 2.306 178.824 176.600 -0.137 0.000 1.047 63 K CA 2.309 58.543 56.287 -0.088 0.000 0.942 63 K CB -1.495 30.965 32.500 -0.067 0.000 0.739 63 K HN -0.018 8.186 8.250 -0.076 0.000 0.457 64 E N -0.230 119.800 120.200 -0.283 0.000 2.427 64 E HA -0.160 4.082 4.350 -0.180 0.000 0.196 64 E C 1.163 177.562 176.600 -0.335 0.000 1.028 64 E CA 1.646 57.852 56.400 -0.323 0.000 0.864 64 E CB -0.287 29.184 29.700 -0.382 0.000 0.813 64 E HN -0.380 7.618 8.360 -0.358 0.148 0.514 65 Y N -4.172 116.130 120.300 0.003 0.000 2.511 65 Y HA -0.038 4.559 4.550 0.077 0.000 0.279 65 Y C -1.162 174.786 175.900 0.081 0.000 1.157 65 Y CA -0.623 57.505 58.100 0.047 0.000 1.300 65 Y CB -0.383 38.091 38.460 0.023 0.000 1.052 65 Y HN -0.784 7.174 8.280 -0.477 0.037 0.529 66 K N -3.897 116.566 120.400 0.104 0.000 3.071 66 K HA -0.438 3.961 4.320 0.024 -0.064 0.262 66 K C -0.235 176.412 176.600 0.079 0.000 0.977 66 K CA 0.759 57.095 56.287 0.083 0.000 0.721 66 K CB -2.983 29.575 32.500 0.096 0.000 1.293 66 K HN -0.545 7.515 8.250 0.012 0.197 0.475 67 I N -2.026 118.464 120.570 -0.133 0.000 2.892 67 I HA -0.249 3.397 4.170 -0.873 0.000 0.287 67 I C -0.687 175.334 176.117 -0.159 0.000 1.205 67 I CA 1.214 62.236 61.300 -0.462 0.000 1.409 67 I CB 0.551 38.182 38.000 -0.614 0.000 1.367 67 I HN -0.458 7.701 8.210 -0.085 0.000 0.597 68 D N 3.149 123.485 120.400 -0.107 0.000 2.819 68 D HA 0.138 4.767 4.640 -0.018 0.000 0.232 68 D C 0.371 176.664 176.300 -0.012 0.000 1.160 68 D CA -0.846 53.147 54.000 -0.013 0.000 0.858 68 D CB 2.543 43.375 40.800 0.053 0.000 1.610 68 D HN -0.191 8.076 8.370 -0.172 0.000 0.481 69 E N 2.917 123.115 120.200 -0.003 0.000 2.331 69 E HA -0.257 4.225 4.350 -0.004 -0.135 0.199 69 E C 0.428 177.043 176.600 0.025 0.000 1.008 69 E CA 2.262 58.666 56.400 0.006 0.000 0.843 69 E CB 0.025 29.730 29.700 0.009 0.000 0.761 69 E HN 0.451 8.810 8.360 -0.002 0.000 0.507 70 K N -6.403 114.017 120.400 0.033 0.000 2.373 70 K HA 0.191 4.541 4.320 0.051 0.000 0.202 70 K C -0.307 176.325 176.600 0.054 0.000 1.025 70 K CA -1.459 54.855 56.287 0.044 0.000 1.115 70 K CB -0.062 32.456 32.500 0.031 0.000 0.858 70 K HN -0.161 8.406 8.250 0.028 -0.301 0.525 71 N N -0.082 118.653 118.700 0.059 0.000 2.653 71 N HA 0.123 4.843 4.740 -0.034 0.000 0.294 71 N C -2.560 173.024 175.510 0.124 0.000 1.305 71 N CA -1.032 52.039 53.050 0.035 0.000 0.827 71 N CB 2.871 41.403 38.487 0.075 0.000 1.415 71 N HN -0.358 7.883 8.380 0.055 0.172 0.546 72 F N -4.538 115.486 119.950 0.122 0.000 2.620 72 F HA 0.862 5.527 4.527 -0.011 -0.144 0.320 72 F C -1.689 174.191 175.800 0.134 0.000 1.069 72 F CA -2.531 55.501 58.000 0.054 0.000 0.953 72 F CB 2.863 41.859 39.000 -0.007 0.000 1.322 72 F HN -0.093 7.949 8.300 -0.429 0.000 0.479 73 V N -0.887 119.229 119.914 0.336 0.000 2.914 73 V HA 0.432 4.838 4.120 0.298 -0.106 0.314 73 V C -1.664 174.521 176.094 0.150 0.000 1.084 73 V CA -1.687 60.739 62.300 0.210 0.000 0.963 73 V CB 4.120 35.948 31.823 0.009 0.000 1.025 73 V HN 0.621 8.957 8.190 0.243 0.000 0.432 74 V N 4.441 124.429 119.914 0.122 0.000 2.495 74 V HA 0.418 4.742 4.120 0.047 -0.176 0.298 74 V C -1.082 175.043 176.094 0.052 0.000 1.031 74 V CA -1.507 60.841 62.300 0.081 0.000 0.871 74 V CB 1.815 33.705 31.823 0.111 0.000 0.988 74 V HN 0.849 9.006 8.190 0.126 0.108 0.432 75 V N 1.318 121.268 119.914 0.060 0.000 2.612 75 V HA 0.945 5.279 4.120 0.075 -0.168 0.301 75 V C -1.074 175.111 176.094 0.151 0.000 1.046 75 V CA -2.957 59.405 62.300 0.104 0.000 0.946 75 V CB 2.184 34.084 31.823 0.127 0.000 1.003 75 V HN 0.678 8.793 8.190 0.051 0.106 0.459 76 M N 3.917 123.599 119.600 0.136 0.000 2.631 76 M HA 0.408 4.953 4.480 0.109 0.000 0.288 76 M C -2.089 174.265 176.300 0.089 0.000 1.260 76 M CA -0.916 54.446 55.300 0.102 0.000 0.842 76 M CB 4.805 37.441 32.600 0.060 0.000 1.743 76 M HN 0.817 9.073 8.290 0.117 0.104 0.461 77 V N 0.487 120.422 119.914 0.035 0.000 2.888 77 V HA 0.638 4.919 4.120 0.024 -0.147 0.309 77 V C -0.423 175.660 176.094 -0.018 0.000 1.114 77 V CA -0.553 61.745 62.300 -0.004 0.000 0.940 77 V CB 3.331 35.096 31.823 -0.096 0.000 1.021 77 V HN 0.339 8.541 8.190 0.020 0.000 0.426 78 T N 2.509 117.055 114.554 -0.013 0.000 3.087 78 T HA 0.241 4.579 4.350 -0.019 0.000 0.283 78 T C -0.018 174.671 174.700 -0.018 0.000 0.956 78 T CA -1.137 60.954 62.100 -0.014 0.000 0.894 78 T CB 1.429 70.295 68.868 -0.002 0.000 1.160 78 T HN 0.811 8.942 8.240 -0.003 0.107 0.532 79 K N -1.359 119.028 120.400 -0.021 0.000 2.489 79 K HA -0.136 4.162 4.320 -0.036 0.000 0.421 79 K C -2.312 174.282 176.600 -0.010 0.000 0.426 79 K CA 2.279 58.551 56.287 -0.024 0.000 1.856 79 K CB -1.824 30.660 32.500 -0.027 0.000 0.710 79 K HN -0.277 7.961 8.250 -0.020 0.000 0.393 80 P HA 0.097 4.518 4.420 -0.003 -0.003 0.277 80 P C 0.283 177.581 177.300 -0.005 0.000 1.271 80 P CA -0.411 62.688 63.100 -0.002 0.000 0.795 80 P CB 0.693 32.395 31.700 0.004 0.000 1.101 81 K N -1.472 118.926 120.400 -0.004 0.000 2.611 81 K HA -0.102 4.214 4.320 -0.007 0.000 0.193 81 K C -0.299 176.300 176.600 -0.002 0.000 1.026 81 K CA 0.182 56.467 56.287 -0.004 0.000 1.063 81 K CB -0.533 31.964 32.500 -0.004 0.000 0.839 81 K HN 0.282 8.530 8.250 -0.002 0.000 0.505 82 A N 0.779 123.599 122.820 -0.001 0.000 2.526 82 A HA -0.059 4.262 4.320 0.001 0.000 0.267 82 A C -0.696 176.888 177.584 -0.000 0.000 1.095 82 A CA 0.745 52.783 52.037 0.001 0.000 0.775 82 A CB -0.305 18.697 19.000 0.002 0.000 1.036 82 A HN -0.328 7.706 8.150 -0.000 0.116 0.510 83 V N 2.979 122.893 119.914 -0.000 0.000 3.049 83 V HA 0.209 4.328 4.120 -0.001 0.000 0.309 83 V C -0.586 175.508 176.094 0.000 0.000 1.148 83 V CA -1.386 60.914 62.300 -0.001 0.000 0.990 83 V CB 2.032 33.854 31.823 -0.002 0.000 1.039 83 V HN 0.015 8.206 8.190 0.000 0.000 0.430 84 S N 3.680 119.380 115.700 0.000 0.000 2.560 84 S HA 0.159 4.630 4.470 0.001 0.000 0.284 84 S C -0.973 173.627 174.600 0.000 0.000 1.327 84 S CA 0.941 59.141 58.200 0.001 0.000 1.055 84 S CB 0.307 63.507 63.200 0.000 0.000 0.868 84 S HN 0.442 8.751 8.310 -0.000 0.000 0.506 85 T N 0.000 114.554 114.554 0.001 0.000 3.816 85 T HA 0.000 4.350 4.350 0.000 0.000 0.228 85 T CA 0.000 62.100 62.100 0.001 0.000 1.349 85 T CB 0.000 68.868 68.868 0.001 0.000 0.612 85 T HN 0.000 8.241 8.240 0.001 0.000 0.658