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 2kse_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGKFTQRLSL RVRLTLIFLI LASVTWLLSS FVAWKQTTDN XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXW DATA SEQUENCE EYREDMALAI VAGQLIPWLV ALPIMLIIMM VLLGRE 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 4.508 4.480 0.046 0.000 0.227 1 M C 0.000 176.351 176.300 0.084 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 G N 0.133 108.986 108.800 0.089 0.000 3.134 2 G HA2 0.489 4.513 3.960 0.108 0.000 0.158 2 G HA3 0.489 4.488 3.960 0.065 0.000 0.158 2 G C -0.174 174.802 174.900 0.126 0.000 1.334 2 G CA -0.177 44.981 45.100 0.098 0.000 1.001 2 G HN 0.042 8.376 8.290 0.073 0.000 0.600 3 K N 0.008 120.439 120.400 0.053 0.000 6.211 3 K HA -0.440 3.882 4.320 -0.051 -0.032 0.464 3 K C 0.917 177.465 176.600 -0.087 0.000 0.365 3 K CA 2.321 58.583 56.287 -0.041 0.000 1.948 3 K CB -1.029 31.415 32.500 -0.094 0.000 0.668 3 K HN 0.790 9.522 8.250 0.041 -0.457 0.711 4 F N -1.415 118.540 119.950 0.008 0.000 2.206 4 F HA -0.234 4.294 4.527 0.003 0.000 0.298 4 F C 0.529 176.330 175.800 0.003 0.000 1.090 4 F CA 3.233 61.236 58.000 0.004 0.000 1.323 4 F CB 0.131 39.134 39.000 0.004 0.000 1.028 4 F HN -0.096 8.296 8.300 0.310 0.094 0.492 5 T N -3.754 110.909 114.554 0.181 0.000 2.708 5 T HA -0.247 4.164 4.350 0.101 0.000 0.266 5 T C 1.229 175.964 174.700 0.057 0.000 1.037 5 T CA 2.011 64.171 62.100 0.100 0.000 1.146 5 T CB -0.013 68.900 68.868 0.075 0.000 0.865 5 T HN -0.237 8.123 8.240 0.199 0.000 0.435 6 Q N -0.475 119.348 119.800 0.037 0.000 2.020 6 Q HA -0.130 4.219 4.340 0.015 0.000 0.198 6 Q C 0.165 176.164 176.000 -0.003 0.000 0.974 6 Q CA 1.101 56.911 55.803 0.012 0.000 0.829 6 Q CB 0.434 29.173 28.738 0.001 0.000 0.894 6 Q HN -0.401 7.895 8.270 0.044 0.000 0.433 7 R N -1.731 118.753 120.500 -0.027 0.000 3.266 7 R HA -0.300 4.018 4.340 -0.103 -0.040 0.245 7 R C -0.856 175.421 176.300 -0.037 0.000 0.941 7 R CA 0.503 56.572 56.100 -0.052 0.000 0.638 7 R CB -2.022 28.265 30.300 -0.020 0.000 1.019 7 R HN 0.032 8.166 8.270 -0.036 0.115 0.462 8 L N 0.350 121.551 121.223 -0.037 0.000 2.784 8 L HA 0.250 4.576 4.340 -0.023 0.000 0.241 8 L C 0.022 176.873 176.870 -0.031 0.000 1.352 8 L CA -1.371 53.453 54.840 -0.026 0.000 0.911 8 L CB -1.665 40.384 42.059 -0.016 0.000 1.227 8 L HN 0.108 8.310 8.230 -0.042 0.003 0.501 9 S N 0.012 115.687 115.700 -0.042 0.000 1.694 9 S HA -0.381 4.062 4.470 -0.046 0.000 0.236 9 S C -0.405 174.167 174.600 -0.048 0.000 0.821 9 S CA 2.510 60.685 58.200 -0.041 0.000 1.530 9 S CB -0.361 62.823 63.200 -0.027 0.000 1.703 9 S HN 0.379 8.660 8.310 -0.047 0.000 0.517 10 L N -1.773 119.427 121.223 -0.038 0.000 2.582 10 L HA 0.215 4.527 4.340 -0.047 0.000 0.257 10 L C -1.757 175.098 176.870 -0.024 0.000 0.974 10 L CA 0.388 55.207 54.840 -0.035 0.000 0.851 10 L CB 2.434 44.477 42.059 -0.025 0.000 1.424 10 L HN 0.106 8.248 8.230 -0.030 0.070 0.412 11 R N -1.686 118.801 120.500 -0.021 0.000 3.464 11 R HA 0.056 4.391 4.340 -0.008 0.000 0.053 11 R C -1.243 175.055 176.300 -0.004 0.000 0.786 11 R CA 0.215 56.308 56.100 -0.011 0.000 2.479 11 R CB 1.186 31.479 30.300 -0.011 0.000 1.406 11 R HN 0.232 8.488 8.270 -0.024 0.000 0.473 12 V N -2.028 117.884 119.914 -0.004 0.000 3.698 12 V HA 0.041 4.166 4.120 0.008 0.000 0.280 12 V C -0.729 175.370 176.094 0.009 0.000 0.995 12 V CA -0.421 61.883 62.300 0.006 0.000 1.000 12 V CB 0.705 32.536 31.823 0.012 0.000 1.248 12 V HN -0.315 7.867 8.190 -0.012 0.000 0.429 13 R N -2.371 118.139 120.500 0.017 0.000 2.707 13 R HA 0.055 4.408 4.340 0.021 0.000 0.272 13 R C 0.159 176.477 176.300 0.030 0.000 1.011 13 R CA -0.343 55.770 56.100 0.021 0.000 0.893 13 R CB 2.503 32.814 30.300 0.017 0.000 1.233 13 R HN -0.019 8.262 8.270 0.018 0.000 0.464 14 L N -1.724 119.522 121.223 0.039 0.000 2.824 14 L HA -0.354 4.020 4.340 0.056 0.000 0.395 14 L C -0.186 176.732 176.870 0.079 0.000 1.064 14 L CA 2.846 57.716 54.840 0.050 0.000 3.242 14 L CB -0.680 41.396 42.059 0.028 0.000 0.821 14 L HN 0.622 8.875 8.230 0.038 0.000 0.792 15 T N -0.771 113.824 114.554 0.069 0.000 2.770 15 T HA -0.240 4.181 4.350 0.117 0.000 0.263 15 T C 1.673 176.455 174.700 0.136 0.000 1.039 15 T CA 3.978 66.140 62.100 0.103 0.000 1.142 15 T CB -0.329 68.584 68.868 0.076 0.000 0.868 15 T HN -0.013 8.159 8.240 0.048 0.097 0.435 16 L N 1.599 122.866 121.223 0.074 0.000 2.079 16 L HA -0.170 4.187 4.340 0.030 0.000 0.210 16 L C 2.061 178.964 176.870 0.054 0.000 1.081 16 L CA 3.419 58.285 54.840 0.042 0.000 0.752 16 L CB -0.692 41.371 42.059 0.008 0.000 0.896 16 L HN -0.127 8.136 8.230 0.054 0.000 0.433 17 I N -1.204 119.410 120.570 0.073 0.000 2.142 17 I HA -0.425 3.765 4.170 0.032 0.000 0.240 17 I C 2.681 178.855 176.117 0.095 0.000 1.078 17 I CA 3.133 64.474 61.300 0.069 0.000 1.343 17 I CB -1.489 36.556 38.000 0.076 0.000 1.046 17 I HN -0.335 7.910 8.210 0.075 0.010 0.405 18 F N 0.912 120.870 119.950 0.013 0.000 2.095 18 F HA -0.409 4.131 4.527 0.022 0.000 0.298 18 F C 1.705 177.523 175.800 0.030 0.000 1.104 18 F CA 4.181 62.195 58.000 0.024 0.000 1.232 18 F CB 0.059 39.077 39.000 0.030 0.000 0.987 18 F HN -0.699 7.770 8.300 0.282 0.000 0.475 19 L N -0.636 120.650 121.223 0.105 0.000 1.989 19 L HA -0.486 3.844 4.340 -0.017 0.000 0.211 19 L C 1.857 178.679 176.870 -0.081 0.000 1.071 19 L CA 3.796 58.640 54.840 0.007 0.000 0.749 19 L CB -0.074 42.024 42.059 0.065 0.000 0.890 19 L HN 0.317 8.696 8.230 0.248 0.000 0.431 20 I N -1.183 119.355 120.570 -0.055 0.000 2.226 20 I HA -0.476 3.658 4.170 -0.061 0.000 0.245 20 I C 1.452 177.508 176.117 -0.102 0.000 1.100 20 I CA 3.560 64.820 61.300 -0.066 0.000 1.374 20 I CB 0.068 38.039 38.000 -0.048 0.000 1.057 20 I HN 0.247 8.334 8.210 -0.018 0.112 0.413 21 L N 0.147 121.291 121.223 -0.133 0.000 2.012 21 L HA -0.480 3.775 4.340 -0.141 0.000 0.210 21 L C 1.535 178.290 176.870 -0.191 0.000 1.073 21 L CA 3.866 58.607 54.840 -0.164 0.000 0.748 21 L CB -0.422 41.541 42.059 -0.160 0.000 0.891 21 L HN 0.254 8.236 8.230 -0.111 0.181 0.431 22 A N -1.577 121.075 122.820 -0.280 0.000 1.902 22 A HA -0.191 4.035 4.320 -0.157 0.000 0.217 22 A C 2.438 180.040 177.584 0.030 0.000 1.181 22 A CA 2.787 54.721 52.037 -0.171 0.000 0.623 22 A CB -0.741 18.104 19.000 -0.259 0.000 0.818 22 A HN 0.355 8.266 8.150 -0.398 0.000 0.443 23 S N -0.909 114.784 115.700 -0.010 0.000 2.368 23 S HA -0.320 4.200 4.470 0.082 0.000 0.225 23 S C 2.235 176.865 174.600 0.050 0.000 1.030 23 S CA 3.746 61.966 58.200 0.033 0.000 0.999 23 S CB -0.032 63.153 63.200 -0.026 0.000 0.844 23 S HN -0.204 7.984 8.310 -0.078 0.075 0.459 24 V N 1.495 121.389 119.914 -0.034 0.000 2.307 24 V HA -0.460 3.622 4.120 -0.064 0.000 0.245 24 V C 1.398 177.454 176.094 -0.063 0.000 1.045 24 V CA 4.327 66.573 62.300 -0.091 0.000 1.024 24 V CB -0.252 31.441 31.823 -0.217 0.000 0.651 24 V HN 0.438 8.387 8.190 -0.070 0.199 0.449 25 T N 1.494 116.016 114.554 -0.052 0.000 2.684 25 T HA -0.469 3.837 4.350 -0.073 0.000 0.267 25 T C 2.009 176.734 174.700 0.041 0.000 1.036 25 T CA 4.264 66.341 62.100 -0.039 0.000 1.148 25 T CB -0.424 68.404 68.868 -0.066 0.000 0.863 25 T HN -0.099 8.101 8.240 -0.066 0.000 0.436 26 W N 2.349 123.622 121.300 -0.046 0.000 2.335 26 W HA -0.293 4.360 4.660 -0.012 0.000 0.311 26 W C 1.921 178.452 176.519 0.020 0.000 1.213 26 W CA 3.525 60.860 57.345 -0.016 0.000 1.274 26 W CB -0.008 29.437 29.460 -0.024 0.000 1.148 26 W HN 0.179 8.512 8.180 0.255 0.000 0.498 27 L N -0.928 120.475 121.223 0.299 0.000 2.012 27 L HA -0.489 4.031 4.340 0.301 0.000 0.210 27 L C 2.111 179.155 176.870 0.290 0.000 1.073 27 L CA 3.877 58.876 54.840 0.266 0.000 0.748 27 L CB -0.291 41.880 42.059 0.187 0.000 0.891 27 L HN 0.443 8.710 8.230 0.255 0.116 0.431 28 L N -1.445 119.882 121.223 0.172 0.000 2.012 28 L HA -0.498 3.958 4.340 0.193 0.000 0.210 28 L C 1.948 178.938 176.870 0.200 0.000 1.073 28 L CA 3.937 58.870 54.840 0.156 0.000 0.748 28 L CB -0.688 41.391 42.059 0.033 0.000 0.891 28 L HN 0.589 8.767 8.230 0.100 0.113 0.431 29 S N -1.072 114.706 115.700 0.130 0.000 2.359 29 S HA -0.372 4.144 4.470 0.077 0.000 0.224 29 S C 2.534 177.203 174.600 0.114 0.000 1.035 29 S CA 4.082 62.330 58.200 0.080 0.000 1.018 29 S CB -0.631 62.543 63.200 -0.043 0.000 0.876 29 S HN 0.008 8.305 8.310 0.103 0.075 0.448 30 S N 1.909 117.702 115.700 0.155 0.000 2.370 30 S HA -0.269 4.129 4.470 -0.119 0.000 0.226 30 S C 2.294 177.020 174.600 0.210 0.000 1.033 30 S CA 3.485 61.714 58.200 0.048 0.000 1.011 30 S CB -0.306 62.934 63.200 0.066 0.000 0.852 30 S HN -0.011 8.425 8.310 0.210 0.000 0.457 31 F N 2.391 122.516 119.950 0.292 0.000 2.102 31 F HA -0.338 4.528 4.527 0.565 0.000 0.298 31 F C 1.107 177.050 175.800 0.239 0.000 1.105 31 F CA 3.731 61.940 58.000 0.348 0.000 1.239 31 F CB 0.186 39.323 39.000 0.227 0.000 0.991 31 F HN 0.079 8.490 8.300 0.497 0.187 0.474 32 V N -2.286 117.863 119.914 0.392 0.000 2.332 32 V HA -0.480 3.794 4.120 0.257 0.000 0.248 32 V C 1.127 177.320 176.094 0.164 0.000 1.055 32 V CA 2.676 65.118 62.300 0.237 0.000 1.038 32 V CB -0.169 31.742 31.823 0.147 0.000 0.651 32 V HN 0.044 8.341 8.190 0.362 0.110 0.450 33 A N -2.746 120.135 122.820 0.101 0.000 1.898 33 A HA -0.113 4.213 4.320 0.011 0.000 0.216 33 A C 1.522 179.132 177.584 0.044 0.000 1.181 33 A CA 1.414 53.455 52.037 0.006 0.000 0.620 33 A CB 0.091 19.023 19.000 -0.113 0.000 0.819 33 A HN -0.253 7.954 8.150 0.104 0.005 0.442 34 W N -0.592 120.709 121.300 0.002 0.000 1.872 34 W HA -0.098 4.532 4.660 -0.050 0.000 0.503 34 W C -0.984 175.522 176.519 -0.023 0.000 0.794 34 W CA 0.072 57.383 57.345 -0.057 0.000 1.972 34 W CB -2.539 26.806 29.460 -0.192 0.000 1.730 34 W HN -0.114 8.001 8.180 0.199 0.185 0.253 35 K N 2.918 123.441 120.400 0.204 0.000 2.249 35 K HA 0.080 4.487 4.320 0.145 0.000 0.280 35 K C 0.108 176.774 176.600 0.109 0.000 1.033 35 K CA -0.194 56.175 56.287 0.135 0.000 0.946 35 K CB 0.697 33.247 32.500 0.085 0.000 1.005 35 K HN -0.272 8.047 8.250 0.164 0.030 0.469 36 Q N 2.092 121.941 119.800 0.081 0.000 2.257 36 Q HA 0.131 4.498 4.340 0.046 0.000 0.262 36 Q C -0.481 175.542 176.000 0.038 0.000 0.997 36 Q CA -0.131 55.702 55.803 0.049 0.000 0.873 36 Q CB 1.376 30.134 28.738 0.034 0.000 1.312 36 Q HN 0.079 8.402 8.270 0.089 0.000 0.450 37 T N 3.119 117.689 114.554 0.026 0.000 3.933 37 T HA 0.198 4.559 4.350 0.018 0.000 0.357 37 T C -1.226 173.481 174.700 0.013 0.000 1.077 37 T CA 0.256 62.368 62.100 0.019 0.000 1.082 37 T CB 0.231 69.111 68.868 0.020 0.000 1.158 37 T HN -0.062 8.192 8.240 0.022 0.000 0.472 38 T N 5.966 120.526 114.554 0.009 0.000 0.541 38 T HA -0.311 4.042 4.350 0.004 0.000 0.774 38 T C -1.550 173.151 174.700 0.002 0.000 0.992 38 T CA 0.002 62.105 62.100 0.005 0.000 4.077 38 T CB 0.236 69.107 68.868 0.005 0.000 2.303 38 T HN 0.088 8.334 8.240 0.010 0.000 0.398 39 D N 0.138 120.538 120.400 -0.000 0.000 4.160 39 D HA -0.255 4.383 4.640 -0.003 0.000 0.291 39 D C -1.716 174.580 176.300 -0.006 0.000 2.226 39 D CA 0.504 54.502 54.000 -0.004 0.000 1.157 39 D CB 0.112 40.909 40.800 -0.005 0.000 1.020 39 D HN 0.191 8.561 8.370 0.001 0.000 1.219 151 E N -0.007 119.785 120.200 -0.681 0.000 8.964 151 E HA -0.291 3.509 4.350 -0.917 0.000 0.468 151 E C -2.230 174.397 176.600 0.044 0.000 1.286 151 E CA 0.696 56.784 56.400 -0.519 0.000 2.235 151 E CB -0.416 29.149 29.700 -0.225 0.000 1.018 151 E HN -0.380 6.886 8.360 -1.823 0.000 0.273 152 Y N -0.803 119.431 120.300 -0.109 0.000 2.677 152 Y HA -0.070 4.544 4.550 0.107 0.000 0.323 152 Y C -2.093 173.834 175.900 0.046 0.000 0.887 152 Y CA 1.663 59.819 58.100 0.092 0.000 0.888 152 Y CB 1.879 40.535 38.460 0.326 0.000 1.383 152 Y HN 0.201 8.666 8.280 -0.084 -0.235 0.549 153 R N 1.085 121.549 120.500 -0.060 0.000 2.576 153 R HA 0.275 4.498 4.340 -0.194 0.000 0.283 153 R C -1.157 175.093 176.300 -0.084 0.000 1.493 153 R CA -0.925 55.094 56.100 -0.135 0.000 1.170 153 R CB 0.130 30.362 30.300 -0.114 0.000 1.189 153 R HN -0.259 8.022 8.270 0.018 0.000 0.542 154 E N 2.275 122.426 120.200 -0.082 0.000 2.331 154 E HA 0.038 4.338 4.350 -0.083 0.000 0.272 154 E C -0.287 176.285 176.600 -0.046 0.000 1.036 154 E CA -0.376 55.984 56.400 -0.067 0.000 0.864 154 E CB 0.543 30.211 29.700 -0.053 0.000 1.035 154 E HN -0.020 8.290 8.360 -0.083 0.000 0.408 155 D N 2.743 123.120 120.400 -0.039 0.000 2.455 155 D HA -0.134 4.491 4.640 -0.025 0.000 0.265 155 D C -0.402 175.886 176.300 -0.020 0.000 1.284 155 D CA 1.654 55.638 54.000 -0.026 0.000 0.944 155 D CB 0.065 40.853 40.800 -0.021 0.000 1.121 155 D HN 0.036 8.379 8.370 -0.045 0.000 0.525 156 M N 2.811 122.400 119.600 -0.020 0.000 2.465 156 M HA 0.113 4.588 4.480 -0.008 0.000 0.284 156 M C -1.116 175.175 176.300 -0.015 0.000 1.212 156 M CA -1.046 54.246 55.300 -0.013 0.000 0.910 156 M CB 2.378 34.972 32.600 -0.010 0.000 1.725 156 M HN -0.208 8.068 8.290 -0.024 0.000 0.477 157 A N 3.416 126.229 122.820 -0.011 0.000 1.903 157 A HA 0.157 4.468 4.320 -0.014 0.000 0.217 157 A C -0.215 177.359 177.584 -0.016 0.000 1.387 157 A CA 0.761 52.790 52.037 -0.012 0.000 0.604 157 A CB 0.277 19.272 19.000 -0.008 0.000 1.043 157 A HN 0.203 8.349 8.150 -0.006 0.000 0.481 158 L N -1.835 119.381 121.223 -0.011 0.000 2.732 158 L HA 0.205 4.533 4.340 -0.021 0.000 0.246 158 L C -0.964 175.903 176.870 -0.005 0.000 1.407 158 L CA 0.386 55.218 54.840 -0.013 0.000 0.861 158 L CB 0.228 42.279 42.059 -0.013 0.000 1.161 158 L HN 0.220 8.447 8.230 -0.006 0.000 0.510 159 A N 1.439 124.259 122.820 -0.002 0.000 1.852 159 A HA -0.020 4.311 4.320 0.019 0.000 0.205 159 A C 0.113 177.708 177.584 0.018 0.000 1.757 159 A CA 0.338 52.385 52.037 0.016 0.000 1.088 159 A CB 0.588 19.605 19.000 0.028 0.000 1.079 159 A HN -0.280 7.866 8.150 -0.008 0.000 0.524 160 I N -0.205 120.368 120.570 0.006 0.000 2.208 160 I HA -0.404 3.784 4.170 0.030 0.000 0.245 160 I C 0.737 176.832 176.117 -0.036 0.000 1.097 160 I CA 2.748 64.047 61.300 -0.003 0.000 1.363 160 I CB 0.190 38.177 38.000 -0.022 0.000 1.051 160 I HN 0.000 8.210 8.210 0.000 0.000 0.413 161 V N -0.102 119.781 119.914 -0.051 0.000 2.287 161 V HA -0.438 3.622 4.120 -0.100 0.000 0.248 161 V C 1.753 177.803 176.094 -0.074 0.000 1.053 161 V CA 4.295 66.549 62.300 -0.077 0.000 1.027 161 V CB -1.175 30.602 31.823 -0.077 0.000 0.646 161 V HN -0.169 7.989 8.190 -0.042 0.007 0.447 162 A N -0.242 122.550 122.820 -0.047 0.000 1.877 162 A HA -0.192 4.102 4.320 -0.042 0.000 0.216 162 A C 2.353 179.894 177.584 -0.073 0.000 1.186 162 A CA 3.283 55.298 52.037 -0.038 0.000 0.620 162 A CB -0.947 18.050 19.000 -0.005 0.000 0.822 162 A HN 0.207 8.338 8.150 -0.033 0.000 0.443 163 G N -2.235 106.521 108.800 -0.073 0.000 2.440 163 G HA2 -0.356 3.475 3.960 -0.215 0.000 0.218 163 G HA3 -0.356 3.559 3.960 -0.076 0.000 0.218 163 G C 1.428 175.990 174.900 -0.563 0.000 1.154 163 G CA 1.827 46.778 45.100 -0.250 0.000 0.767 163 G HN 0.278 8.449 8.290 -0.020 0.107 0.552 164 Q N -0.036 119.627 119.800 -0.228 0.000 2.123 164 Q HA -0.081 4.201 4.340 -0.096 0.000 0.199 164 Q C 2.587 178.633 176.000 0.077 0.000 0.966 164 Q CA 2.671 58.443 55.803 -0.051 0.000 0.845 164 Q CB 0.059 28.825 28.738 0.047 0.000 0.907 164 Q HN -0.311 7.879 8.270 -0.132 0.000 0.439 165 L N 0.204 121.412 121.223 -0.025 0.000 2.017 165 L HA -0.319 4.059 4.340 0.062 0.000 0.208 165 L C 1.829 178.726 176.870 0.046 0.000 1.073 165 L CA 3.047 57.897 54.840 0.017 0.000 0.745 165 L CB -0.747 41.285 42.059 -0.046 0.000 0.894 165 L HN 0.334 8.331 8.230 -0.080 0.184 0.432 166 I N -1.107 119.436 120.570 -0.045 0.000 2.074 166 I HA -0.456 3.725 4.170 0.019 0.000 0.238 166 I C -0.908 175.217 176.117 0.014 0.000 1.037 166 I CA 6.552 67.842 61.300 -0.017 0.000 1.301 166 I CB -2.990 35.000 38.000 -0.017 0.000 1.016 166 I HN 0.595 8.640 8.210 -0.097 0.107 0.400 167 P HA -0.157 4.286 4.420 0.037 0.000 0.219 167 P C 1.308 178.615 177.300 0.012 0.000 1.150 167 P CA 2.483 65.579 63.100 -0.008 0.000 0.814 167 P CB -0.606 31.053 31.700 -0.068 0.000 0.787 168 W N -0.582 120.673 121.300 -0.074 0.000 2.378 168 W HA -0.312 4.329 4.660 -0.031 0.000 0.313 168 W C 1.722 178.223 176.519 -0.029 0.000 1.197 168 W CA 4.564 61.882 57.345 -0.046 0.000 1.304 168 W CB -0.059 29.367 29.460 -0.057 0.000 1.148 168 W HN -0.615 7.599 8.180 0.239 0.109 0.494 169 L N -1.915 119.442 121.223 0.222 0.000 2.079 169 L HA -0.380 4.040 4.340 0.133 0.000 0.210 169 L C 1.276 178.195 176.870 0.081 0.000 1.081 169 L CA 3.553 58.468 54.840 0.124 0.000 0.752 169 L CB -0.055 42.049 42.059 0.075 0.000 0.896 169 L HN 0.317 8.567 8.230 0.216 0.109 0.433 170 V N -3.533 116.418 119.914 0.062 0.000 2.407 170 V HA -0.351 3.789 4.120 0.033 0.000 0.245 170 V C 1.398 177.501 176.094 0.015 0.000 1.041 170 V CA 3.546 65.866 62.300 0.034 0.000 1.040 170 V CB 0.353 32.195 31.823 0.032 0.000 0.671 170 V HN -0.789 7.431 8.190 0.069 0.011 0.455 171 A N 0.479 123.293 122.820 -0.009 0.000 1.877 171 A HA -0.273 4.018 4.320 -0.048 0.000 0.216 171 A C 1.776 179.346 177.584 -0.024 0.000 1.186 171 A CA 3.262 55.265 52.037 -0.056 0.000 0.620 171 A CB -0.748 18.149 19.000 -0.172 0.000 0.822 171 A HN 0.326 8.289 8.150 -0.003 0.185 0.443 172 L N -0.742 120.497 121.223 0.027 0.000 1.976 172 L HA -0.194 4.182 4.340 0.060 0.000 0.223 172 L C -1.006 175.886 176.870 0.036 0.000 1.081 172 L CA 4.840 59.717 54.840 0.062 0.000 0.784 172 L CB -3.099 39.031 42.059 0.118 0.000 0.896 172 L HN 0.464 8.620 8.230 0.056 0.107 0.438 173 P HA -0.203 4.231 4.420 0.023 0.000 0.215 173 P C 2.044 179.351 177.300 0.010 0.000 1.153 173 P CA 2.927 66.040 63.100 0.021 0.000 0.853 173 P CB -0.370 31.343 31.700 0.020 0.000 0.788 174 I N -1.343 119.229 120.570 0.003 0.000 2.151 174 I HA -0.644 3.522 4.170 -0.006 0.000 0.243 174 I C 2.111 178.224 176.117 -0.007 0.000 1.080 174 I CA 4.591 65.887 61.300 -0.007 0.000 1.339 174 I CB -0.471 37.518 38.000 -0.018 0.000 1.039 174 I HN -0.779 7.362 8.210 0.004 0.072 0.409 175 M N -0.882 118.714 119.600 -0.006 0.000 2.080 175 M HA -0.474 4.003 4.480 -0.005 0.000 0.260 175 M C 2.146 178.452 176.300 0.009 0.000 1.068 175 M CA 4.518 59.818 55.300 -0.000 0.000 1.109 175 M CB -0.080 32.522 32.600 0.002 0.000 1.342 175 M HN -0.075 8.210 8.290 -0.008 0.000 0.405 176 L N -0.933 120.298 121.223 0.014 0.000 2.012 176 L HA -0.436 3.915 4.340 0.017 0.000 0.210 176 L C 2.127 179.004 176.870 0.010 0.000 1.073 176 L CA 3.720 58.569 54.840 0.015 0.000 0.748 176 L CB -0.556 41.514 42.059 0.018 0.000 0.891 176 L HN -0.463 7.711 8.230 0.015 0.065 0.431 177 I N -0.701 119.873 120.570 0.006 0.000 2.226 177 I HA -0.620 3.552 4.170 0.004 0.000 0.245 177 I C 1.828 177.945 176.117 0.000 0.000 1.100 177 I CA 4.683 65.985 61.300 0.002 0.000 1.374 177 I CB -0.027 37.973 38.000 -0.001 0.000 1.057 177 I HN 0.398 8.501 8.210 0.007 0.111 0.413 178 I N -0.420 120.150 120.570 -0.001 0.000 2.151 178 I HA -0.654 3.512 4.170 -0.006 0.000 0.243 178 I C 1.953 178.073 176.117 0.005 0.000 1.080 178 I CA 4.551 65.851 61.300 -0.001 0.000 1.339 178 I CB -0.099 37.901 38.000 -0.000 0.000 1.039 178 I HN 0.193 8.219 8.210 -0.001 0.184 0.409 179 M N -0.297 119.309 119.600 0.010 0.000 2.156 179 M HA -0.440 4.048 4.480 0.015 0.000 0.264 179 M C 1.864 178.170 176.300 0.010 0.000 1.067 179 M CA 3.502 58.810 55.300 0.013 0.000 1.131 179 M CB 0.441 33.051 32.600 0.017 0.000 1.368 179 M HN -0.432 7.864 8.290 0.010 0.000 0.416 180 M N -0.756 118.849 119.600 0.008 0.000 2.159 180 M HA -0.395 4.089 4.480 0.008 0.000 0.263 180 M C 2.580 178.883 176.300 0.005 0.000 1.063 180 M CA 3.914 59.218 55.300 0.007 0.000 1.110 180 M CB 0.040 32.644 32.600 0.007 0.000 1.374 180 M HN 0.239 8.423 8.290 0.009 0.111 0.411 181 V N 0.184 120.099 119.914 0.002 0.000 2.370 181 V HA -0.423 3.829 4.120 -0.000 -0.133 0.252 181 V C 0.780 176.875 176.094 0.002 0.000 1.068 181 V CA 3.996 66.296 62.300 -0.000 0.000 1.061 181 V CB 0.033 31.854 31.823 -0.004 0.000 0.656 181 V HN 0.353 8.437 8.190 0.002 0.107 0.455 182 L N -3.500 117.726 121.223 0.004 0.000 2.079 182 L HA -0.267 4.217 4.340 0.004 -0.141 0.210 182 L C 1.887 178.760 176.870 0.005 0.000 1.081 182 L CA 2.389 57.232 54.840 0.005 0.000 0.752 182 L CB -0.781 41.282 42.059 0.008 0.000 0.896 182 L HN -0.750 7.469 8.230 0.005 0.014 0.433 183 L N -3.934 117.293 121.223 0.006 0.000 2.083 183 L HA -0.191 4.152 4.340 0.006 0.000 0.209 183 L C 0.941 177.814 176.870 0.004 0.000 1.083 183 L CA 2.256 57.099 54.840 0.005 0.000 0.752 183 L CB 0.241 42.304 42.059 0.006 0.000 0.899 183 L HN -0.269 7.844 8.230 0.006 0.120 0.433 184 G N -4.256 104.546 108.800 0.003 0.000 3.611 184 G HA2 -0.161 3.800 3.960 0.002 0.000 0.217 184 G HA3 -0.161 3.800 3.960 0.003 0.000 0.217 184 G C -1.307 173.594 174.900 0.001 0.000 1.023 184 G CA -0.215 44.886 45.100 0.002 0.000 0.887 184 G HN -0.674 7.527 8.290 0.003 0.091 0.420 185 R N -0.597 119.904 120.500 0.002 0.000 2.687 185 R HA 0.168 4.508 4.340 0.000 0.000 0.265 185 R C -2.429 173.872 176.300 0.002 0.000 1.048 185 R CA -0.526 55.575 56.100 0.001 0.000 0.884 185 R CB 1.828 32.129 30.300 0.001 0.000 1.258 185 R HN -0.268 8.004 8.270 0.003 0.000 0.469 186 E N 0.000 120.201 120.200 0.002 0.000 2.725 186 E HA 0.000 4.353 4.350 0.004 0.000 0.291 186 E CA 0.000 56.402 56.400 0.003 0.000 0.976 186 E CB 0.000 29.702 29.700 0.003 0.000 0.812 186 E HN 0.000 8.360 8.360 0.001 0.000 0.440