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 1yjt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGDGVLELVV RGMTCASCVH KIESSLTKHR GILYCSVALA TNKAHIKYDP DATA SEQUENCE EIIGPRDIIH TIESLGFEPS LVKIE 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 4.485 4.480 0.009 0.000 0.000 1 M C 0.000 176.302 176.300 0.003 0.000 0.000 1 M CA 0.000 55.305 55.300 0.008 0.000 0.000 1 M CB 0.000 32.603 32.600 0.005 0.000 0.000 2 G N 2.158 110.956 108.800 -0.003 0.000 3.307 2 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.686 2 G HA3 -0.193 3.759 3.960 -0.014 0.000 0.686 2 G C -1.366 173.523 174.900 -0.018 0.000 0.983 2 G CA -0.788 44.304 45.100 -0.013 0.000 0.804 2 G HN 0.182 8.471 8.290 -0.002 0.000 0.531 3 D N 0.172 120.556 120.400 -0.027 0.000 2.414 3 D HA -0.046 4.578 4.640 -0.027 0.000 0.259 3 D C 0.092 176.346 176.300 -0.076 0.000 1.269 3 D CA -0.415 53.562 54.000 -0.039 0.000 1.028 3 D CB 0.835 41.615 40.800 -0.034 0.000 1.093 3 D HN -0.028 8.326 8.370 -0.028 0.000 0.545 4 G N -3.674 105.054 108.800 -0.119 0.000 2.632 4 G HA2 0.136 4.011 3.960 -0.141 0.000 0.292 4 G HA3 0.136 3.944 3.960 -0.252 0.000 0.292 4 G C -2.603 172.166 174.900 -0.219 0.000 1.465 4 G CA -0.282 44.706 45.100 -0.187 0.000 0.824 4 G HN -0.116 8.114 8.290 -0.100 0.000 0.509 5 V N -2.553 117.239 119.914 -0.203 0.000 2.841 5 V HA 0.679 4.845 4.120 -0.153 -0.139 0.310 5 V C -2.117 173.889 176.094 -0.147 0.000 1.090 5 V CA -2.892 59.312 62.300 -0.161 0.000 0.930 5 V CB 3.429 35.171 31.823 -0.134 0.000 1.014 5 V HN 0.103 8.183 8.190 -0.184 0.000 0.425 6 L N 5.063 126.250 121.223 -0.061 0.000 2.445 6 L HA 0.516 4.851 4.340 -0.008 0.000 0.262 6 L C -2.215 174.722 176.870 0.111 0.000 0.974 6 L CA -0.356 54.498 54.840 0.023 0.000 0.822 6 L CB 4.465 46.570 42.059 0.076 0.000 1.339 6 L HN 0.136 8.372 8.230 0.011 0.000 0.409 7 E N 3.281 123.535 120.200 0.089 0.000 2.179 7 E HA 0.718 5.352 4.350 0.167 -0.183 0.275 7 E C -0.876 175.781 176.600 0.095 0.000 0.945 7 E CA -1.569 54.900 56.400 0.115 0.000 0.792 7 E CB 1.393 31.146 29.700 0.088 0.000 1.125 7 E HN 0.117 8.510 8.360 0.055 0.000 0.397 8 L N -0.665 120.616 121.223 0.096 0.000 2.365 8 L HA 0.689 5.215 4.340 0.062 -0.149 0.273 8 L C -1.151 175.750 176.870 0.051 0.000 1.000 8 L CA -1.550 53.333 54.840 0.071 0.000 0.819 8 L CB 2.361 44.465 42.059 0.075 0.000 1.284 8 L HN 1.018 9.315 8.230 0.111 0.000 0.418 9 V N 3.238 123.174 119.914 0.038 0.000 2.405 9 V HA 0.023 4.291 4.120 0.015 -0.139 0.264 9 V C -0.172 175.933 176.094 0.019 0.000 1.048 9 V CA 0.722 63.035 62.300 0.022 0.000 0.966 9 V CB -0.152 31.682 31.823 0.019 0.000 1.015 9 V HN 0.911 9.027 8.190 0.040 0.098 0.477 10 V N 4.304 124.216 119.914 -0.004 0.000 2.217 10 V HA 0.551 4.893 4.120 0.040 -0.198 0.264 10 V C -0.913 175.157 176.094 -0.040 0.000 1.107 10 V CA -2.313 59.981 62.300 -0.009 0.000 0.913 10 V CB -0.787 31.006 31.823 -0.050 0.000 1.153 10 V HN 0.896 8.968 8.190 -0.021 0.105 0.469 11 R N 6.633 127.142 120.500 0.015 0.000 2.316 11 R HA 0.026 4.354 4.340 -0.019 0.000 0.314 11 R C 0.206 176.543 176.300 0.061 0.000 1.069 11 R CA 0.478 56.587 56.100 0.015 0.000 0.959 11 R CB -0.309 30.009 30.300 0.030 0.000 0.987 11 R HN 0.627 8.923 8.270 0.043 0.000 0.446 12 G N 1.838 110.649 108.800 0.019 0.000 2.699 12 G HA2 -0.302 3.729 3.960 0.119 0.000 0.198 12 G HA3 -0.302 3.874 3.960 0.359 0.000 0.198 12 G C -1.714 173.115 174.900 -0.119 0.000 1.033 12 G CA -0.132 45.042 45.100 0.123 0.000 0.728 12 G HN 0.200 8.466 8.290 -0.040 0.000 0.484 13 M N 0.645 119.873 119.600 -0.620 0.000 2.108 13 M HA 0.212 3.991 4.480 -1.169 0.000 0.347 13 M C -1.381 174.666 176.300 -0.422 0.000 1.326 13 M CA -0.132 54.546 55.300 -1.038 0.000 1.126 13 M CB -0.401 31.251 32.600 -1.579 0.000 1.606 13 M HN -0.604 7.401 8.290 -0.475 0.000 0.462 14 T N 6.271 120.670 114.554 -0.259 0.000 3.941 14 T HA 0.158 4.416 4.350 -0.153 0.000 0.320 14 T C -1.463 173.174 174.700 -0.105 0.000 0.912 14 T CA 0.177 62.188 62.100 -0.147 0.000 0.989 14 T CB 0.199 69.008 68.868 -0.099 0.000 1.177 14 T HN -0.102 8.001 8.240 -0.227 0.000 0.507 15 C N -2.666 116.563 119.300 -0.119 0.000 3.291 15 C HA 0.466 4.872 4.460 -0.090 0.000 0.316 15 C C 0.050 174.949 174.990 -0.151 0.000 1.391 15 C CA -2.357 56.598 59.018 -0.105 0.000 1.394 15 C CB 3.266 30.961 27.740 -0.076 0.000 1.744 15 C HN -0.811 7.325 8.230 -0.156 0.000 0.461 16 A N 0.323 123.048 122.820 -0.157 0.000 1.958 16 A HA -0.341 3.877 4.320 -0.170 0.000 0.221 16 A C 1.788 179.074 177.584 -0.497 0.000 1.178 16 A CA 3.657 55.560 52.037 -0.222 0.000 0.642 16 A CB -0.239 18.669 19.000 -0.153 0.000 0.816 16 A HN 0.623 8.703 8.150 -0.117 0.000 0.453 17 S N -1.562 113.845 115.700 -0.488 0.000 2.353 17 S HA -0.247 3.255 4.470 -1.614 0.000 0.222 17 S C 1.820 176.233 174.600 -0.312 0.000 1.035 17 S CA 3.313 61.126 58.200 -0.645 0.000 1.025 17 S CB -0.564 62.519 63.200 -0.194 0.000 0.902 17 S HN -0.313 7.806 8.310 -0.278 0.024 0.440 18 C N 1.414 120.642 119.300 -0.120 0.000 2.429 18 C HA -0.372 4.245 4.460 0.261 0.000 0.277 18 C C 2.140 177.090 174.990 -0.067 0.000 1.262 18 C CA 4.266 63.282 59.018 -0.002 0.000 1.733 18 C CB -1.764 25.861 27.740 -0.191 0.000 2.010 18 C HN -0.259 7.781 8.230 -0.150 0.100 0.483 19 V N 1.325 121.153 119.914 -0.143 0.000 2.219 19 V HA -0.551 3.502 4.120 -0.112 0.000 0.248 19 V C 1.716 177.825 176.094 0.025 0.000 1.053 19 V CA 5.012 67.257 62.300 -0.092 0.000 1.009 19 V CB -0.450 31.314 31.823 -0.099 0.000 0.636 19 V HN 0.210 8.217 8.190 -0.189 0.070 0.445 20 H N -2.484 116.579 119.070 -0.012 0.000 2.457 20 H HA -0.270 4.270 4.556 -0.026 0.000 0.294 20 H C 2.433 177.773 175.328 0.020 0.000 1.064 20 H CA 1.766 57.811 56.048 -0.006 0.000 1.330 20 H CB -0.389 29.370 29.762 -0.005 0.000 1.395 20 H HN 0.059 8.276 8.280 -0.105 0.000 0.541 21 K N 0.956 121.569 120.400 0.355 0.000 2.001 21 K HA -0.382 4.073 4.320 0.226 0.000 0.214 21 K C 2.230 178.944 176.600 0.189 0.000 1.050 21 K CA 3.561 60.005 56.287 0.262 0.000 0.934 21 K CB -0.035 32.651 32.500 0.310 0.000 0.718 21 K HN 0.058 8.432 8.250 0.323 0.070 0.443 22 I N -1.125 119.558 120.570 0.190 0.000 2.113 22 I HA -0.597 3.675 4.170 0.172 0.000 0.238 22 I C 1.803 177.956 176.117 0.060 0.000 1.070 22 I CA 4.105 65.487 61.300 0.136 0.000 1.332 22 I CB -0.268 37.785 38.000 0.089 0.000 1.044 22 I HN 0.073 8.392 8.210 0.182 0.000 0.402 23 E N -0.158 120.052 120.200 0.017 0.000 2.049 23 E HA -0.456 3.841 4.350 -0.089 0.000 0.198 23 E C 2.823 179.403 176.600 -0.034 0.000 1.007 23 E CA 3.673 60.043 56.400 -0.050 0.000 0.809 23 E CB -0.264 29.387 29.700 -0.082 0.000 0.749 23 E HN 0.307 8.683 8.360 0.026 0.000 0.450 24 S N -0.633 115.067 115.700 -0.000 0.000 2.368 24 S HA -0.160 4.291 4.470 -0.032 0.000 0.225 24 S C 1.728 176.332 174.600 0.006 0.000 1.030 24 S CA 3.199 61.392 58.200 -0.012 0.000 0.999 24 S CB -0.060 63.126 63.200 -0.023 0.000 0.844 24 S HN 0.045 8.266 8.310 0.033 0.108 0.459 25 S N 1.277 116.998 115.700 0.035 0.000 2.399 25 S HA -0.226 4.266 4.470 0.037 0.000 0.231 25 S C 1.412 176.055 174.600 0.072 0.000 1.022 25 S CA 3.005 61.234 58.200 0.050 0.000 0.983 25 S CB 0.188 63.426 63.200 0.064 0.000 0.803 25 S HN -0.451 7.820 8.310 0.053 0.071 0.480 26 L N -1.483 119.781 121.223 0.069 0.000 2.044 26 L HA -0.097 4.401 4.340 0.262 0.000 0.205 26 L C 1.433 178.292 176.870 -0.019 0.000 1.075 26 L CA 2.105 57.006 54.840 0.101 0.000 0.747 26 L CB 0.459 42.558 42.059 0.066 0.000 0.903 26 L HN -0.002 8.244 8.230 0.047 0.012 0.435 27 T N -5.511 109.006 114.554 -0.061 0.000 4.282 27 T HA -0.174 4.091 4.350 -0.142 0.000 0.231 27 T C -0.150 174.518 174.700 -0.054 0.000 1.004 27 T CA 1.311 63.357 62.100 -0.089 0.000 1.146 27 T CB -0.943 67.877 68.868 -0.080 0.000 1.285 27 T HN -0.112 8.099 8.240 -0.048 0.000 0.971 28 K N 0.851 121.216 120.400 -0.058 0.000 2.469 28 K HA 0.031 4.344 4.320 -0.013 0.000 0.143 28 K C -0.550 176.067 176.600 0.029 0.000 2.062 28 K CA 0.596 56.880 56.287 -0.005 0.000 1.292 28 K CB 0.806 33.320 32.500 0.024 0.000 2.267 28 K HN 0.231 8.349 8.250 -0.130 0.054 0.535 29 H N 3.350 122.424 119.070 0.007 0.000 2.803 29 H HA 0.044 4.603 4.556 0.005 0.000 0.330 29 H C 0.380 175.719 175.328 0.019 0.000 1.057 29 H CA -0.235 55.817 56.048 0.007 0.000 1.458 29 H CB 0.289 30.049 29.762 -0.003 0.000 1.470 29 H HN -0.402 7.919 8.280 0.069 0.000 0.560 30 R N 5.542 126.124 120.500 0.137 0.000 2.698 30 R HA -0.488 3.870 4.340 0.031 0.000 0.266 30 R C 0.725 177.131 176.300 0.176 0.000 1.026 30 R CA 2.039 58.196 56.100 0.094 0.000 1.102 30 R CB 0.148 30.498 30.300 0.082 0.000 0.978 30 R HN 0.456 8.815 8.270 0.149 0.000 0.436 31 G N 1.691 110.556 108.800 0.108 0.000 2.345 31 G HA2 -0.412 3.826 3.960 0.142 0.000 0.218 31 G HA3 -0.412 3.702 3.960 0.255 0.000 0.218 31 G C -0.579 174.383 174.900 0.103 0.000 1.058 31 G CA -0.202 44.995 45.100 0.161 0.000 0.632 31 G HN 0.522 8.849 8.290 0.063 0.000 0.508 32 I N 3.938 124.437 120.570 -0.119 0.000 2.421 32 I HA -0.147 4.052 4.170 0.048 0.000 0.291 32 I C 0.199 176.293 176.117 -0.039 0.000 1.089 32 I CA 0.083 61.290 61.300 -0.155 0.000 1.354 32 I CB -1.439 36.211 38.000 -0.584 0.000 1.413 32 I HN -0.553 7.401 8.210 -0.308 0.071 0.513 33 L N 8.909 130.169 121.223 0.062 0.000 2.068 33 L HA -0.109 4.268 4.340 0.062 0.000 0.204 33 L C 0.211 177.185 176.870 0.174 0.000 1.076 33 L CA 1.691 56.587 54.840 0.093 0.000 0.753 33 L CB 0.568 42.684 42.059 0.095 0.000 0.910 33 L HN 0.788 8.979 8.230 0.105 0.102 0.439 34 Y N -3.135 117.184 120.300 0.032 0.000 2.436 34 Y HA 0.179 4.734 4.550 0.009 0.000 0.327 34 Y C -2.242 173.692 175.900 0.057 0.000 1.138 34 Y CA -1.274 56.850 58.100 0.039 0.000 1.042 34 Y CB 2.568 41.069 38.460 0.068 0.000 1.302 34 Y HN -0.693 7.722 8.280 0.224 0.000 0.439 35 C N 5.007 124.022 119.300 -0.476 0.000 2.364 35 C HA 0.991 5.499 4.460 -0.192 -0.163 0.356 35 C C -1.330 173.067 174.990 -0.988 0.000 1.201 35 C CA -2.279 56.459 59.018 -0.465 0.000 2.227 35 C CB 3.093 30.661 27.740 -0.287 0.000 2.387 35 C HN 0.283 8.127 8.230 -0.644 0.000 0.546 36 S N 1.504 116.715 115.700 -0.816 0.000 2.547 36 S HA 0.334 4.658 4.470 -0.461 -0.131 0.270 36 S C -2.190 172.153 174.600 -0.427 0.000 1.150 36 S CA -0.430 57.413 58.200 -0.596 0.000 0.850 36 S CB 2.886 65.836 63.200 -0.416 0.000 1.118 36 S HN 0.582 8.473 8.310 -0.698 0.000 0.461 37 V N -0.353 119.426 119.914 -0.224 0.000 2.735 37 V HA 0.936 5.102 4.120 -0.113 -0.114 0.310 37 V C -1.827 174.212 176.094 -0.093 0.000 1.061 37 V CA -2.768 59.451 62.300 -0.134 0.000 0.913 37 V CB 3.833 35.585 31.823 -0.119 0.000 1.005 37 V HN 0.646 9.157 8.190 -0.195 -0.438 0.428 38 A N 4.350 127.134 122.820 -0.060 0.000 2.374 38 A HA 0.563 4.852 4.320 -0.052 0.000 0.305 38 A C -0.720 176.832 177.584 -0.054 0.000 1.053 38 A CA -1.570 50.441 52.037 -0.044 0.000 0.726 38 A CB 3.000 21.996 19.000 -0.006 0.000 1.229 38 A HN 0.813 8.828 8.150 -0.050 0.105 0.431 39 L N 3.830 125.015 121.223 -0.064 0.000 2.240 39 L HA 0.081 4.366 4.340 -0.092 0.000 0.211 39 L C 1.850 178.692 176.870 -0.046 0.000 1.106 39 L CA 2.484 57.280 54.840 -0.073 0.000 0.793 39 L CB -0.815 41.193 42.059 -0.086 0.000 0.927 39 L HN 0.560 8.753 8.230 -0.061 0.000 0.446 40 A N 2.158 124.960 122.820 -0.030 0.000 1.927 40 A HA -0.221 4.088 4.320 -0.019 0.000 0.220 40 A C 1.052 178.627 177.584 -0.014 0.000 1.185 40 A CA 2.704 54.730 52.037 -0.018 0.000 0.639 40 A CB -0.994 18.001 19.000 -0.008 0.000 0.820 40 A HN 0.381 8.490 8.150 -0.029 0.023 0.451 41 T N -7.526 107.021 114.554 -0.011 0.000 3.182 41 T HA 0.060 4.406 4.350 -0.007 0.000 0.277 41 T C -0.951 173.741 174.700 -0.014 0.000 1.013 41 T CA -1.712 60.384 62.100 -0.007 0.000 0.900 41 T CB 0.867 69.738 68.868 0.006 0.000 1.098 41 T HN -0.546 7.681 8.240 -0.012 0.006 0.543 42 N N 0.814 119.494 118.700 -0.033 0.000 2.698 42 N HA -0.518 4.247 4.740 -0.081 -0.074 0.258 42 N C -1.443 174.042 175.510 -0.041 0.000 0.978 42 N CA 1.696 54.712 53.050 -0.056 0.000 0.777 42 N CB -1.653 36.798 38.487 -0.059 0.000 0.907 42 N HN 0.105 8.233 8.380 -0.036 0.230 0.543 43 K N -4.411 115.974 120.400 -0.025 0.000 2.203 43 K HA 0.770 5.243 4.320 0.010 -0.147 0.251 43 K C -2.020 174.578 176.600 -0.003 0.000 0.944 43 K CA -1.960 54.330 56.287 0.006 0.000 0.829 43 K CB 3.277 35.801 32.500 0.040 0.000 1.125 43 K HN 0.027 8.260 8.250 -0.029 0.000 0.430 44 A N 1.207 124.041 122.820 0.023 0.000 2.330 44 A HA 0.524 4.943 4.320 -0.031 -0.117 0.313 44 A C -2.267 175.389 177.584 0.120 0.000 1.124 44 A CA -1.596 50.454 52.037 0.022 0.000 0.774 44 A CB 2.869 21.877 19.000 0.014 0.000 1.198 44 A HN 1.034 9.210 8.150 0.043 0.000 0.465 45 H N 2.900 122.002 119.070 0.054 0.000 2.476 45 H HA 0.886 5.685 4.556 0.090 -0.189 0.328 45 H C -1.989 173.402 175.328 0.105 0.000 1.073 45 H CA -3.317 52.782 56.048 0.084 0.000 1.229 45 H CB 1.916 31.729 29.762 0.086 0.000 1.432 45 H HN 0.941 9.192 8.280 -0.048 0.000 0.477 46 I N 5.021 125.802 120.570 0.352 0.000 2.382 46 I HA 0.196 4.511 4.170 0.242 0.000 0.285 46 I C -0.323 176.007 176.117 0.355 0.000 1.007 46 I CA -1.209 60.292 61.300 0.334 0.000 1.142 46 I CB 1.245 39.458 38.000 0.356 0.000 1.289 46 I HN 0.586 8.995 8.210 0.331 0.000 0.453 47 K N 9.343 129.932 120.400 0.315 0.000 2.278 47 K HA 0.207 4.689 4.320 0.060 -0.125 0.237 47 K C -1.059 175.642 176.600 0.169 0.000 1.229 47 K CA -1.063 55.333 56.287 0.182 0.000 1.155 47 K CB -1.670 30.964 32.500 0.222 0.000 1.590 47 K HN 0.845 9.189 8.250 0.335 0.107 0.290 48 Y N -0.405 119.960 120.300 0.108 0.000 2.299 48 Y HA 0.235 5.047 4.550 0.088 -0.209 0.326 48 Y C -0.880 175.064 175.900 0.075 0.000 1.164 48 Y CA -2.762 55.401 58.100 0.104 0.000 1.234 48 Y CB 0.891 39.447 38.460 0.160 0.000 1.219 48 Y HN -0.330 7.977 8.280 0.135 0.054 0.497 49 D N 2.277 122.803 120.400 0.210 0.000 2.426 49 D HA -0.032 4.634 4.640 0.043 0.000 0.261 49 D C -0.158 176.258 176.300 0.193 0.000 1.245 49 D CA 0.231 54.307 54.000 0.126 0.000 0.917 49 D CB 0.246 41.117 40.800 0.118 0.000 1.123 49 D HN 0.083 8.467 8.370 0.236 0.127 0.508 50 P HA 0.294 4.900 4.420 0.311 0.000 0.226 50 P C -1.502 175.872 177.300 0.124 0.000 1.758 50 P CA -0.061 63.100 63.100 0.100 0.000 0.896 50 P CB -0.934 30.717 31.700 -0.081 0.000 1.784 51 E N -0.860 119.423 120.200 0.139 0.000 3.701 51 E HA 0.020 4.414 4.350 0.073 0.000 0.206 51 E C 0.771 177.422 176.600 0.085 0.000 1.229 51 E CA 0.157 56.610 56.400 0.089 0.000 1.573 51 E CB 1.351 31.089 29.700 0.063 0.000 1.449 51 E HN 0.152 8.521 8.360 0.183 0.101 0.618 52 I N -3.775 116.851 120.570 0.093 0.000 2.761 52 I HA -0.036 4.165 4.170 0.051 0.000 0.261 52 I C 0.182 176.331 176.117 0.054 0.000 1.198 52 I CA 1.498 62.839 61.300 0.070 0.000 1.482 52 I CB 0.847 38.890 38.000 0.072 0.000 1.100 52 I HN -0.291 7.984 8.210 0.109 0.000 0.445 53 I N 0.658 121.271 120.570 0.073 0.000 2.686 53 I HA 0.408 4.653 4.170 -0.060 -0.112 0.295 53 I C -2.360 173.723 176.117 -0.057 0.000 1.114 53 I CA -1.214 60.066 61.300 -0.033 0.000 1.038 53 I CB 3.599 41.553 38.000 -0.076 0.000 1.238 53 I HN -0.833 7.435 8.210 0.146 0.030 0.420 54 G N 2.508 111.210 108.800 -0.162 0.000 2.735 54 G HA2 0.658 4.690 3.960 0.120 0.000 0.301 54 G HA3 0.658 4.589 3.960 -0.048 0.000 0.301 54 G C -2.214 172.517 174.900 -0.282 0.000 1.279 54 G CA -1.872 43.170 45.100 -0.097 0.000 1.019 54 G HN 0.676 9.333 8.290 -0.178 -0.473 0.497 55 P HA -0.175 4.167 4.420 -0.131 0.000 0.217 55 P C 1.428 178.614 177.300 -0.190 0.000 1.150 55 P CA 2.140 65.190 63.100 -0.083 0.000 0.832 55 P CB 0.574 32.310 31.700 0.061 0.000 0.787 56 R N -1.680 118.691 120.500 -0.215 0.000 2.112 56 R HA -0.379 3.730 4.340 -0.385 0.000 0.242 56 R C 1.665 177.593 176.300 -0.620 0.000 1.137 56 R CA 4.017 59.880 56.100 -0.394 0.000 0.944 56 R CB -0.485 29.640 30.300 -0.292 0.000 0.857 56 R HN 0.514 8.698 8.270 -0.143 0.000 0.435 57 D N -1.335 118.814 120.400 -0.417 0.000 2.097 57 D HA -0.184 4.269 4.640 -0.312 0.000 0.197 57 D C 2.696 178.805 176.300 -0.318 0.000 0.984 57 D CA 3.051 56.846 54.000 -0.342 0.000 0.826 57 D CB -0.391 40.249 40.800 -0.266 0.000 0.973 57 D HN -0.690 7.394 8.370 -0.322 0.093 0.460 58 I N 0.622 120.976 120.570 -0.360 0.000 2.151 58 I HA -0.460 3.549 4.170 -0.269 0.000 0.243 58 I C 1.954 177.984 176.117 -0.144 0.000 1.080 58 I CA 2.081 63.218 61.300 -0.271 0.000 1.339 58 I CB -1.194 36.621 38.000 -0.308 0.000 1.039 58 I HN -0.162 7.793 8.210 -0.425 0.000 0.409 59 I N 0.522 120.996 120.570 -0.160 0.000 2.118 59 I HA -0.721 3.443 4.170 -0.011 0.000 0.241 59 I C 1.832 177.969 176.117 0.032 0.000 1.070 59 I CA 5.039 66.298 61.300 -0.067 0.000 1.327 59 I CB -0.382 37.562 38.000 -0.092 0.000 1.034 59 I HN 0.575 8.467 8.210 -0.230 0.179 0.405 60 H N -1.354 117.683 119.070 -0.054 0.000 2.353 60 H HA -0.238 4.295 4.556 -0.037 0.000 0.300 60 H C 3.130 178.423 175.328 -0.057 0.000 1.090 60 H CA 2.507 58.524 56.048 -0.052 0.000 1.327 60 H CB -0.925 28.800 29.762 -0.061 0.000 1.383 60 H HN 0.123 8.210 8.280 -0.321 0.000 0.508 61 T N 2.705 117.281 114.554 0.037 0.000 2.684 61 T HA -0.386 3.956 4.350 -0.014 0.000 0.267 61 T C 1.626 176.335 174.700 0.014 0.000 1.036 61 T CA 4.726 66.814 62.100 -0.019 0.000 1.148 61 T CB 0.083 68.879 68.868 -0.119 0.000 0.863 61 T HN 0.228 8.340 8.240 -0.016 0.118 0.436 62 I N -0.333 120.258 120.570 0.035 0.000 2.252 62 I HA -0.339 3.895 4.170 0.107 0.000 0.245 62 I C 2.243 178.406 176.117 0.077 0.000 1.102 62 I CA 2.659 64.011 61.300 0.088 0.000 1.385 62 I CB -0.874 37.191 38.000 0.109 0.000 1.064 62 I HN 0.219 8.437 8.210 0.015 0.000 0.414 63 E N 2.205 122.442 120.200 0.063 0.000 2.097 63 E HA -0.263 4.291 4.350 0.044 -0.177 0.196 63 E C 3.164 179.746 176.600 -0.029 0.000 1.000 63 E CA 2.917 59.337 56.400 0.034 0.000 0.804 63 E CB -0.624 29.108 29.700 0.053 0.000 0.740 63 E HN 0.462 8.759 8.360 0.074 0.107 0.454 64 S N -0.674 115.010 115.700 -0.025 0.000 2.440 64 S HA -0.261 4.172 4.470 -0.063 0.000 0.240 64 S C 1.191 175.727 174.600 -0.107 0.000 1.014 64 S CA 2.970 61.136 58.200 -0.056 0.000 0.980 64 S CB -0.113 63.066 63.200 -0.035 0.000 0.775 64 S HN 0.121 8.435 8.310 0.007 0.000 0.499 65 L N -3.614 117.524 121.223 -0.140 0.000 2.558 65 L HA 0.063 4.263 4.340 -0.232 0.000 0.225 65 L C 0.188 176.658 176.870 -0.667 0.000 1.128 65 L CA -0.073 54.590 54.840 -0.295 0.000 0.868 65 L CB 0.317 42.282 42.059 -0.158 0.000 1.006 65 L HN -0.235 7.762 8.230 -0.079 0.185 0.454 66 G N -1.791 106.722 108.800 -0.479 0.000 2.255 66 G HA2 -0.374 3.497 3.960 -0.217 0.000 0.239 66 G HA3 -0.374 3.306 3.960 -0.466 0.000 0.239 66 G C -1.069 173.575 174.900 -0.427 0.000 1.083 66 G CA -0.082 44.755 45.100 -0.439 0.000 0.826 66 G HN 0.188 8.135 8.290 -0.255 0.190 0.493 67 F N -3.232 116.722 119.950 0.006 0.000 2.591 67 F HA 0.400 5.014 4.527 0.005 -0.084 0.309 67 F C -1.690 174.116 175.800 0.011 0.000 1.098 67 F CA -2.080 55.924 58.000 0.007 0.000 0.937 67 F CB 2.813 41.816 39.000 0.005 0.000 1.250 67 F HN -0.940 7.348 8.300 -0.020 0.000 0.447 68 E N 2.710 123.028 120.200 0.196 0.000 2.089 68 E HA 0.415 4.826 4.350 0.103 0.000 0.284 68 E C -2.338 174.320 176.600 0.097 0.000 1.023 68 E CA -3.487 52.982 56.400 0.115 0.000 0.819 68 E CB 2.244 31.993 29.700 0.081 0.000 1.076 68 E HN 0.560 9.037 8.360 0.194 0.000 0.396 69 P HA 0.428 5.035 4.420 0.063 -0.149 0.292 69 P C -1.183 176.147 177.300 0.051 0.000 1.283 69 P CA -1.290 61.850 63.100 0.068 0.000 0.835 69 P CB 1.401 33.141 31.700 0.067 0.000 1.017 70 S N 1.310 117.037 115.700 0.045 0.000 2.614 70 S HA 0.348 4.839 4.470 0.036 0.000 0.275 70 S C -1.377 173.248 174.600 0.040 0.000 1.161 70 S CA -0.961 57.261 58.200 0.038 0.000 0.969 70 S CB 2.798 66.018 63.200 0.034 0.000 1.059 70 S HN -0.066 8.347 8.310 0.044 -0.075 0.482 71 L N 1.925 123.173 121.223 0.042 0.000 2.490 71 L HA 0.090 4.606 4.340 0.063 -0.139 0.274 71 L C -1.010 175.884 176.870 0.039 0.000 1.201 71 L CA 1.249 56.120 54.840 0.051 0.000 0.869 71 L CB -0.035 42.058 42.059 0.057 0.000 1.123 71 L HN 0.546 8.799 8.230 0.037 0.000 0.484 72 V N 1.673 121.610 119.914 0.040 0.000 3.359 72 V HA 0.116 4.251 4.120 0.024 0.000 0.204 72 V C -1.080 175.028 176.094 0.024 0.000 1.410 72 V CA -0.021 62.296 62.300 0.028 0.000 1.303 72 V CB 2.095 33.933 31.823 0.026 0.000 1.198 72 V HN 0.767 8.882 8.190 0.049 0.104 0.531 73 K N 0.069 120.486 120.400 0.027 0.000 5.393 73 K HA -0.326 4.131 4.320 0.017 -0.128 0.381 73 K C -0.916 175.688 176.600 0.007 0.000 1.015 73 K CA 1.019 57.314 56.287 0.014 0.000 1.190 73 K CB -1.495 31.006 32.500 0.002 0.000 1.752 73 K HN -0.410 7.766 8.250 0.039 0.098 0.409 74 I N 2.282 122.859 120.570 0.011 0.000 2.186 74 I HA -0.299 3.876 4.170 0.007 0.000 0.228 74 I C 0.859 176.976 176.117 0.000 0.000 1.062 74 I CA 1.861 63.166 61.300 0.008 0.000 1.347 74 I CB 0.333 38.342 38.000 0.014 0.000 1.122 74 I HN 0.764 9.409 8.210 0.018 -0.424 0.402 75 E N 0.000 120.199 120.200 -0.001 0.000 2.725 75 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 75 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 75 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 75 E HN 0.000 8.363 8.360 0.006 0.000 0.440