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 1wxb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKYV KILYDFTARN ANELSVLKDE VLEVLEDGRQ WWKLRSRSGQ DATA SEQUENCE AGYVPCNILG EASGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N -0.313 115.385 115.700 -0.003 0.000 2.549 2 S HA 0.116 4.582 4.470 -0.007 0.000 0.286 2 S C -0.169 174.425 174.600 -0.009 0.000 1.314 2 S CA 0.284 58.480 58.200 -0.005 0.000 1.062 2 S CB 1.276 64.475 63.200 -0.001 0.000 0.865 2 S HN -0.010 8.299 8.310 -0.001 0.000 0.498 3 S N 3.569 119.260 115.700 -0.014 0.000 2.384 3 S HA -0.009 4.452 4.470 -0.014 0.000 0.217 3 S C 0.368 174.956 174.600 -0.020 0.000 1.041 3 S CA -0.002 58.188 58.200 -0.018 0.000 0.948 3 S CB 0.296 63.483 63.200 -0.023 0.000 0.872 3 S HN 0.291 8.591 8.310 -0.017 0.000 0.512 4 G N -0.027 108.757 108.800 -0.026 0.000 2.448 4 G HA2 0.335 4.282 3.960 -0.023 0.000 0.324 4 G HA3 0.335 4.271 3.960 -0.041 0.000 0.324 4 G C -0.728 174.160 174.900 -0.021 0.000 1.203 4 G CA -0.386 44.697 45.100 -0.029 0.000 0.954 4 G HN -0.339 7.933 8.290 -0.030 0.000 0.480 5 S N -1.734 113.960 115.700 -0.011 0.000 2.520 5 S HA -0.020 4.456 4.470 0.011 0.000 0.219 5 S C 0.320 174.930 174.600 0.018 0.000 1.028 5 S CA 0.387 58.592 58.200 0.008 0.000 0.921 5 S CB 0.743 63.951 63.200 0.012 0.000 0.844 5 S HN 0.036 8.339 8.310 -0.012 0.000 0.495 6 S N 1.373 117.071 115.700 -0.003 0.000 2.718 6 S HA 0.271 4.764 4.470 0.038 0.000 0.294 6 S C -0.197 174.371 174.600 -0.053 0.000 1.157 6 S CA -0.667 57.534 58.200 0.001 0.000 1.121 6 S CB 0.998 64.206 63.200 0.013 0.000 1.015 6 S HN -0.509 7.792 8.310 -0.016 0.000 0.479 7 G N 3.044 111.769 108.800 -0.124 0.000 3.356 7 G HA2 0.207 4.082 3.960 -0.142 0.000 0.178 7 G HA3 0.207 4.006 3.960 -0.269 0.000 0.178 7 G C -1.398 173.344 174.900 -0.263 0.000 1.175 7 G CA -0.204 44.771 45.100 -0.208 0.000 0.840 7 G HN 0.333 8.541 8.290 -0.137 0.000 0.658 8 K N -0.007 120.138 120.400 -0.424 0.000 2.433 8 K HA 0.324 4.542 4.320 -0.170 0.000 0.252 8 K C -1.630 174.600 176.600 -0.617 0.000 1.015 8 K CA -0.650 55.435 56.287 -0.337 0.000 0.860 8 K CB 2.732 35.127 32.500 -0.175 0.000 1.359 8 K HN -0.002 7.965 8.250 -0.471 0.000 0.452 9 Y N -3.296 117.002 120.300 -0.002 0.000 2.655 9 Y HA 0.155 4.713 4.550 0.013 0.000 0.336 9 Y C -1.968 173.965 175.900 0.054 0.000 1.154 9 Y CA -0.248 57.863 58.100 0.018 0.000 1.055 9 Y CB 3.606 42.075 38.460 0.015 0.000 1.295 9 Y HN 0.206 8.545 8.280 0.099 0.000 0.465 10 V N -0.687 119.387 119.914 0.266 0.000 2.709 10 V HA 0.359 4.697 4.120 0.199 -0.098 0.308 10 V C -2.072 174.107 176.094 0.142 0.000 1.062 10 V CA -2.247 60.179 62.300 0.211 0.000 0.901 10 V CB 4.037 36.027 31.823 0.279 0.000 1.003 10 V HN 0.022 8.392 8.190 0.299 0.000 0.425 11 K N 8.967 129.423 120.400 0.093 0.000 2.292 11 K HA 0.453 4.993 4.320 0.042 -0.196 0.270 11 K C -0.927 175.682 176.600 0.016 0.000 1.062 11 K CA -2.056 54.257 56.287 0.042 0.000 0.916 11 K CB 0.927 33.438 32.500 0.020 0.000 1.166 11 K HN -0.424 7.883 8.250 0.095 0.000 0.458 12 I N 4.485 125.065 120.570 0.016 0.000 2.845 12 I HA -0.330 3.843 4.170 0.006 0.000 0.296 12 I C 0.436 176.521 176.117 -0.052 0.000 1.216 12 I CA 0.721 62.022 61.300 0.003 0.000 1.438 12 I CB -0.827 37.191 38.000 0.030 0.000 1.342 12 I HN 0.748 8.876 8.210 0.029 0.099 0.577 13 L N 4.906 126.077 121.223 -0.087 0.000 2.388 13 L HA 0.058 4.226 4.340 -0.286 0.000 0.209 13 L C -0.134 176.412 176.870 -0.540 0.000 1.061 13 L CA 0.752 55.392 54.840 -0.333 0.000 0.834 13 L CB 0.914 42.743 42.059 -0.383 0.000 1.029 13 L HN -0.246 7.981 8.230 -0.005 0.000 0.473 14 Y N -3.262 117.034 120.300 -0.006 0.000 2.425 14 Y HA 0.033 4.593 4.550 0.017 0.000 0.344 14 Y C -1.572 174.364 175.900 0.061 0.000 0.969 14 Y CA -2.079 56.034 58.100 0.021 0.000 1.052 14 Y CB 2.648 41.118 38.460 0.017 0.000 1.215 14 Y HN -0.824 7.567 8.280 0.184 0.000 0.451 15 D N 1.623 122.137 120.400 0.189 0.000 2.434 15 D HA -0.233 4.396 4.640 0.142 0.097 0.252 15 D C -1.441 174.988 176.300 0.215 0.000 1.185 15 D CA 0.582 54.676 54.000 0.157 0.000 0.886 15 D CB -0.032 40.824 40.800 0.092 0.000 1.148 15 D HN 0.058 8.522 8.370 0.156 0.000 0.483 16 F N 3.629 123.613 119.950 0.057 0.000 2.480 16 F HA 0.225 4.781 4.527 0.049 0.000 0.329 16 F C -1.590 174.243 175.800 0.055 0.000 1.091 16 F CA -1.047 56.984 58.000 0.052 0.000 0.972 16 F CB 3.537 42.563 39.000 0.043 0.000 1.150 16 F HN -0.473 8.008 8.300 0.302 0.000 0.467 17 T N 8.814 123.016 114.554 -0.586 0.000 2.947 17 T HA 0.146 4.416 4.350 -0.134 0.000 0.337 17 T C -1.682 172.726 174.700 -0.486 0.000 1.139 17 T CA -0.657 61.225 62.100 -0.362 0.000 0.992 17 T CB 0.395 69.122 68.868 -0.235 0.000 1.043 17 T HN 0.189 7.860 8.240 -0.949 0.000 0.498 18 A N 6.371 129.114 122.820 -0.128 0.000 2.572 18 A HA -0.267 4.238 4.320 0.309 0.000 0.256 18 A C 0.760 178.339 177.584 -0.009 0.000 1.041 18 A CA 1.103 53.194 52.037 0.089 0.000 0.790 18 A CB -0.139 18.980 19.000 0.198 0.000 0.947 18 A HN 0.419 8.601 8.150 0.053 0.000 0.518 19 R N 2.102 122.608 120.500 0.009 0.000 2.115 19 R HA -0.246 4.064 4.340 -0.049 0.000 0.226 19 R C -0.371 175.950 176.300 0.036 0.000 1.100 19 R CA 1.219 57.319 56.100 0.000 0.000 0.980 19 R CB 0.412 30.727 30.300 0.025 0.000 0.875 19 R HN 0.169 8.752 8.270 0.095 -0.256 0.445 20 N N -4.562 114.185 118.700 0.078 0.000 3.157 20 N HA 0.159 4.926 4.740 0.045 0.000 0.291 20 N C -0.502 175.061 175.510 0.089 0.000 1.515 20 N CA -0.670 52.420 53.050 0.067 0.000 0.807 20 N CB 2.515 41.036 38.487 0.056 0.000 1.672 20 N HN -0.870 7.663 8.380 0.128 -0.076 0.592 21 A N -0.195 122.669 122.820 0.072 0.000 1.873 21 A HA -0.225 4.138 4.320 0.072 0.000 0.215 21 A C 0.097 177.742 177.584 0.103 0.000 1.186 21 A CA 3.141 55.222 52.037 0.075 0.000 0.616 21 A CB 0.009 19.041 19.000 0.054 0.000 0.823 21 A HN 0.423 8.607 8.150 0.057 0.000 0.442 22 N N -4.648 114.121 118.700 0.115 0.000 2.184 22 N HA -0.344 4.497 4.740 0.168 0.000 0.190 22 N C 0.230 175.882 175.510 0.236 0.000 1.011 22 N CA 1.869 55.025 53.050 0.177 0.000 0.867 22 N CB -0.778 37.806 38.487 0.162 0.000 0.993 22 N HN 0.255 8.691 8.380 0.093 0.000 0.433 23 E N -1.381 118.957 120.200 0.230 0.000 2.283 23 E HA 0.278 5.158 4.350 0.388 -0.297 0.271 23 E C -1.641 175.119 176.600 0.267 0.000 1.031 23 E CA -1.066 55.534 56.400 0.332 0.000 0.868 23 E CB 2.004 31.974 29.700 0.449 0.000 1.094 23 E HN -0.986 7.344 8.360 0.185 0.141 0.401 24 L N 0.822 122.223 121.223 0.297 0.000 2.317 24 L HA 0.369 4.808 4.340 0.165 0.000 0.281 24 L C -0.944 176.106 176.870 0.300 0.000 1.024 24 L CA -1.155 53.816 54.840 0.218 0.000 0.810 24 L CB 2.794 44.936 42.059 0.139 0.000 1.240 24 L HN -0.481 7.958 8.230 0.347 0.000 0.427 25 S N 3.994 119.817 115.700 0.204 0.000 2.430 25 S HA 0.163 4.956 4.470 0.270 -0.161 0.289 25 S C -0.901 173.795 174.600 0.159 0.000 1.143 25 S CA -0.578 57.735 58.200 0.188 0.000 1.067 25 S CB 0.407 63.665 63.200 0.098 0.000 0.964 25 S HN 0.064 8.462 8.310 0.146 0.000 0.485 26 V N -0.002 120.030 119.914 0.197 0.000 3.164 26 V HA 0.418 4.600 4.120 0.103 0.000 0.313 26 V C -2.236 173.932 176.094 0.123 0.000 1.188 26 V CA -2.882 59.501 62.300 0.139 0.000 1.058 26 V CB 3.060 34.963 31.823 0.133 0.000 1.110 26 V HN 0.205 8.566 8.190 0.285 0.000 0.453 27 L N -1.192 120.082 121.223 0.085 0.000 2.230 27 L HA 0.320 4.707 4.340 0.078 0.000 0.255 27 L C -1.157 175.743 176.870 0.050 0.000 1.039 27 L CA -1.667 53.212 54.840 0.065 0.000 0.846 27 L CB 3.823 45.906 42.059 0.040 0.000 1.419 27 L HN -0.564 7.895 8.230 0.070 -0.187 0.435 28 K N -0.177 120.240 120.400 0.029 0.000 2.218 28 K HA -0.163 4.149 4.320 -0.012 0.000 0.276 28 K C -0.270 176.318 176.600 -0.020 0.000 1.022 28 K CA 1.259 57.541 56.287 -0.007 0.000 0.946 28 K CB 0.315 32.801 32.500 -0.024 0.000 1.000 28 K HN -0.022 8.245 8.250 0.029 0.000 0.468 29 D N 0.237 120.613 120.400 -0.040 0.000 3.017 29 D HA -0.323 4.289 4.640 -0.047 0.000 0.220 29 D C -1.650 174.638 176.300 -0.019 0.000 1.141 29 D CA 1.812 55.790 54.000 -0.036 0.000 0.848 29 D CB -0.924 39.856 40.800 -0.033 0.000 1.102 29 D HN 0.239 8.574 8.370 -0.059 0.000 0.427 30 E N -2.667 117.529 120.200 -0.007 0.000 2.222 30 E HA 0.235 4.581 4.350 -0.006 0.000 0.267 30 E C -1.677 174.928 176.600 0.009 0.000 0.963 30 E CA -1.151 55.251 56.400 0.004 0.000 0.837 30 E CB 3.221 32.934 29.700 0.022 0.000 1.183 30 E HN -0.528 7.809 8.360 -0.005 0.020 0.403 31 V N 2.073 121.989 119.914 0.005 0.000 2.482 31 V HA 0.744 5.133 4.120 0.046 -0.241 0.295 31 V C -1.228 174.891 176.094 0.041 0.000 1.026 31 V CA -1.671 60.638 62.300 0.015 0.000 0.856 31 V CB 1.378 33.172 31.823 -0.047 0.000 1.001 31 V HN 0.272 8.459 8.190 -0.005 0.000 0.424 32 L N 4.858 126.146 121.223 0.108 0.000 2.347 32 L HA 0.426 4.828 4.340 0.105 0.000 0.268 32 L C -1.026 175.999 176.870 0.258 0.000 1.019 32 L CA -2.629 52.294 54.840 0.137 0.000 0.806 32 L CB 2.211 44.336 42.059 0.111 0.000 1.339 32 L HN -0.002 8.301 8.230 0.122 0.000 0.463 33 E N 0.104 120.432 120.200 0.213 0.000 2.092 33 E HA 0.209 4.755 4.350 0.328 0.000 0.271 33 E C -1.184 175.444 176.600 0.048 0.000 0.919 33 E CA -1.686 54.829 56.400 0.192 0.000 0.760 33 E CB 1.532 31.335 29.700 0.172 0.000 1.106 33 E HN -0.285 8.161 8.360 0.144 0.000 0.408 34 V N 7.494 127.397 119.914 -0.019 0.000 2.572 34 V HA -0.291 3.834 4.120 0.008 0.000 0.291 34 V C -1.057 174.960 176.094 -0.129 0.000 1.039 34 V CA 1.520 63.780 62.300 -0.067 0.000 1.055 34 V CB 0.829 32.567 31.823 -0.141 0.000 0.969 34 V HN 0.564 8.725 8.190 -0.048 0.000 0.482 35 L N 6.145 127.308 121.223 -0.100 0.000 2.600 35 L HA 0.317 4.589 4.340 -0.114 0.000 0.213 35 L C -0.108 176.696 176.870 -0.110 0.000 1.045 35 L CA 0.435 55.215 54.840 -0.099 0.000 0.863 35 L CB 0.784 42.802 42.059 -0.067 0.000 1.189 35 L HN 0.046 8.238 8.230 -0.064 0.000 0.484 36 E N -0.347 119.799 120.200 -0.090 0.000 2.191 36 E HA 0.240 4.531 4.350 -0.099 0.000 0.263 36 E C -1.966 174.496 176.600 -0.231 0.000 0.881 36 E CA -0.871 55.485 56.400 -0.074 0.000 0.757 36 E CB 2.467 32.218 29.700 0.085 0.000 1.147 36 E HN -0.737 7.591 8.360 -0.054 0.000 0.414 37 D N 3.610 123.791 120.400 -0.364 0.000 2.585 37 D HA 0.058 3.939 4.640 -1.265 0.000 0.254 37 D C 0.364 176.512 176.300 -0.254 0.000 1.067 37 D CA -0.850 52.710 54.000 -0.733 0.000 1.090 37 D CB 2.227 42.465 40.800 -0.936 0.000 1.408 37 D HN 0.232 8.452 8.370 -0.250 0.000 0.554 38 G N -2.908 105.834 108.800 -0.096 0.000 2.168 38 G HA2 -0.312 3.744 3.960 0.160 0.000 0.257 38 G HA3 -0.312 3.658 3.960 0.016 0.000 0.257 38 G C -0.928 174.066 174.900 0.156 0.000 0.997 38 G CA 0.675 45.827 45.100 0.086 0.000 0.708 38 G HN 0.431 8.653 8.290 -0.113 0.000 0.520 39 R N -1.987 118.673 120.500 0.266 0.000 2.888 39 R HA 0.190 4.632 4.340 0.169 0.000 0.266 39 R C 0.178 176.675 176.300 0.328 0.000 1.020 39 R CA -2.045 54.203 56.100 0.248 0.000 0.963 39 R CB 1.721 32.146 30.300 0.208 0.000 1.197 39 R HN -0.702 7.758 8.270 0.377 0.036 0.481 40 Q N -0.080 119.861 119.800 0.236 0.000 1.991 40 Q HA -0.332 4.132 4.340 0.206 0.000 0.213 40 Q C -0.310 175.927 176.000 0.394 0.000 1.022 40 Q CA 3.209 59.178 55.803 0.278 0.000 0.877 40 Q CB 0.194 29.074 28.738 0.236 0.000 0.970 40 Q HN 0.284 8.653 8.270 0.165 0.000 0.414 41 W N -4.305 117.033 121.300 0.064 0.000 2.573 41 W HA 0.078 4.782 4.660 -0.016 -0.053 0.326 41 W C -0.118 176.641 176.519 0.399 0.000 1.049 41 W CA -1.733 55.675 57.345 0.105 0.000 1.220 41 W CB 1.096 30.581 29.460 0.042 0.000 1.373 41 W HN -0.471 7.961 8.180 0.421 0.000 0.507 42 W N 2.076 123.519 121.300 0.239 0.000 2.215 42 W HA 0.246 5.166 4.660 0.203 -0.138 0.342 42 W C -0.972 175.694 176.519 0.246 0.000 1.237 42 W CA -2.713 54.746 57.345 0.190 0.000 1.283 42 W CB 1.458 30.949 29.460 0.051 0.000 1.131 42 W HN 0.256 8.574 8.180 0.231 0.000 0.606 43 K N 2.350 122.938 120.400 0.314 0.000 2.473 43 K HA 0.663 5.160 4.320 -0.068 -0.218 0.246 43 K C -1.369 175.234 176.600 0.005 0.000 1.011 43 K CA -1.247 55.033 56.287 -0.012 0.000 0.984 43 K CB 1.495 33.814 32.500 -0.302 0.000 1.250 43 K HN -0.145 8.253 8.250 0.247 0.000 0.454 44 L N 4.287 125.535 121.223 0.041 0.000 2.400 44 L HA 0.776 5.370 4.340 0.050 -0.224 0.264 44 L C -0.572 176.308 176.870 0.018 0.000 1.061 44 L CA -2.407 52.465 54.840 0.054 0.000 0.799 44 L CB 1.623 43.744 42.059 0.103 0.000 1.240 44 L HN -0.161 8.105 8.230 0.059 0.000 0.461 45 R N -0.496 120.027 120.500 0.038 0.000 2.514 45 R HA 0.492 5.008 4.340 0.016 -0.167 0.296 45 R C -0.648 175.683 176.300 0.051 0.000 1.012 45 R CA -1.360 54.758 56.100 0.029 0.000 0.897 45 R CB 3.058 33.367 30.300 0.016 0.000 1.184 45 R HN -0.129 8.260 8.270 0.062 -0.083 0.440 46 S N 5.032 120.759 115.700 0.045 0.000 2.608 46 S HA 0.025 4.527 4.470 0.052 0.000 0.261 46 S C 0.978 175.601 174.600 0.038 0.000 1.314 46 S CA -0.828 57.399 58.200 0.045 0.000 0.992 46 S CB 1.280 64.506 63.200 0.043 0.000 0.935 46 S HN 0.249 8.582 8.310 0.039 0.000 0.564 47 R N 2.079 122.598 120.500 0.031 0.000 2.235 47 R HA -0.070 4.288 4.340 0.029 0.000 0.213 47 R C 0.504 176.816 176.300 0.020 0.000 1.059 47 R CA 1.263 57.377 56.100 0.024 0.000 0.997 47 R CB -1.211 29.096 30.300 0.013 0.000 0.884 47 R HN 0.518 8.805 8.270 0.029 0.000 0.462 48 S N -2.732 112.981 115.700 0.021 0.000 2.447 48 S HA -0.066 4.413 4.470 0.016 0.000 0.233 48 S C 0.618 175.229 174.600 0.018 0.000 1.006 48 S CA 1.156 59.367 58.200 0.019 0.000 0.957 48 S CB 0.780 63.992 63.200 0.021 0.000 0.773 48 S HN -0.643 7.642 8.310 0.025 0.040 0.507 49 G N -0.791 108.020 108.800 0.020 0.000 2.143 49 G HA2 -0.277 3.693 3.960 0.016 0.000 0.175 49 G HA3 -0.277 3.692 3.960 0.014 0.000 0.175 49 G C -1.604 173.305 174.900 0.014 0.000 1.004 49 G CA -0.239 44.871 45.100 0.016 0.000 0.671 49 G HN -0.585 7.574 8.290 0.023 0.145 0.512 50 Q N -1.245 118.566 119.800 0.018 0.000 2.214 50 Q HA 0.209 4.556 4.340 0.012 0.000 0.251 50 Q C -1.745 174.260 176.000 0.009 0.000 0.936 50 Q CA -0.956 54.857 55.803 0.016 0.000 0.894 50 Q CB 1.736 30.490 28.738 0.027 0.000 1.252 50 Q HN -0.247 8.037 8.270 0.023 0.000 0.448 51 A N 0.182 122.997 122.820 -0.008 0.000 2.427 51 A HA 0.898 5.391 4.320 -0.029 -0.190 0.298 51 A C -1.649 175.892 177.584 -0.070 0.000 1.036 51 A CA -1.164 50.846 52.037 -0.044 0.000 0.701 51 A CB 3.095 22.053 19.000 -0.070 0.000 1.250 51 A HN 0.241 8.388 8.150 -0.005 0.000 0.412 52 G N 1.662 110.410 108.800 -0.087 0.000 2.687 52 G HA2 0.563 4.513 3.960 -0.114 0.000 0.291 52 G HA3 0.563 4.532 3.960 0.059 0.027 0.291 52 G C -2.588 172.247 174.900 -0.109 0.000 1.420 52 G CA -0.045 45.014 45.100 -0.068 0.000 0.796 52 G HN -0.111 8.139 8.290 -0.066 0.000 0.485 53 Y N -1.883 118.536 120.300 0.198 0.000 2.387 53 Y HA 0.894 5.820 4.550 0.260 -0.220 0.336 53 Y C -0.201 175.952 175.900 0.422 0.000 1.067 53 Y CA -0.815 57.458 58.100 0.288 0.000 1.114 53 Y CB 3.099 41.710 38.460 0.251 0.000 1.208 53 Y HN 0.837 9.172 8.280 0.315 0.134 0.458 54 V N -4.177 116.045 119.914 0.513 0.000 3.159 54 V HA 0.512 4.673 4.120 0.068 0.000 0.308 54 V C -2.670 172.921 176.094 -0.839 0.000 1.190 54 V CA -4.448 57.790 62.300 -0.103 0.000 1.037 54 V CB 1.988 33.580 31.823 -0.384 0.000 1.060 54 V HN 0.513 8.991 8.190 0.479 0.000 0.437 55 P HA 0.319 3.301 4.420 -2.397 0.000 0.275 55 P C 0.403 177.081 177.300 -1.036 0.000 1.227 55 P CA -0.684 61.272 63.100 -1.906 0.000 0.781 55 P CB 0.681 31.408 31.700 -1.621 0.000 0.906 56 C N 0.533 119.266 119.300 -0.945 0.000 2.539 56 C HA -0.166 3.670 4.460 -1.039 0.000 0.271 56 C C 0.422 175.042 174.990 -0.618 0.000 1.412 56 C CA -0.008 58.442 59.018 -0.948 0.000 1.729 56 C CB -0.553 26.466 27.740 -1.200 0.000 1.739 56 C HN 0.384 8.057 8.230 -0.929 0.000 0.570 57 N N -1.063 117.323 118.700 -0.524 0.000 2.188 57 N HA -0.155 4.412 4.740 -0.287 0.000 0.184 57 N C 1.074 176.435 175.510 -0.248 0.000 1.018 57 N CA 2.274 55.117 53.050 -0.345 0.000 0.858 57 N CB -0.117 38.174 38.487 -0.328 0.000 0.989 57 N HN -0.259 7.673 8.380 -0.633 0.069 0.426 58 I N -7.828 112.580 120.570 -0.271 0.000 3.030 58 I HA -0.036 4.273 4.170 0.231 0.000 0.270 58 I C -0.046 176.050 176.117 -0.035 0.000 1.211 58 I CA 0.174 61.467 61.300 -0.011 0.000 1.479 58 I CB 0.780 38.768 38.000 -0.020 0.000 1.105 58 I HN -0.882 7.077 8.210 -0.419 0.000 0.447 59 L N -0.099 120.983 121.223 -0.236 0.000 2.479 59 L HA -0.244 4.028 4.340 -0.113 0.000 0.270 59 L C -0.044 176.741 176.870 -0.141 0.000 1.236 59 L CA 0.556 55.261 54.840 -0.225 0.000 0.823 59 L CB 0.270 42.039 42.059 -0.482 0.000 1.098 59 L HN -0.925 6.941 8.230 -0.388 0.132 0.500 60 G N -1.922 106.852 108.800 -0.043 0.000 2.703 60 G HA2 0.155 4.105 3.960 -0.017 0.000 0.294 60 G HA3 0.155 4.112 3.960 -0.004 0.000 0.294 60 G C -2.254 172.695 174.900 0.082 0.000 1.451 60 G CA -0.721 44.382 45.100 0.005 0.000 0.869 60 G HN -0.232 8.067 8.290 0.016 0.000 0.516 61 E N 0.903 121.155 120.200 0.086 0.000 2.417 61 E HA -0.195 4.247 4.350 0.154 0.000 0.261 61 E C -0.841 175.807 176.600 0.080 0.000 1.000 61 E CA 1.095 57.559 56.400 0.106 0.000 0.919 61 E CB 0.647 30.397 29.700 0.084 0.000 0.955 61 E HN 0.241 8.638 8.360 0.061 0.000 0.455 62 A N 6.553 129.431 122.820 0.097 0.000 2.276 62 A HA 0.346 4.700 4.320 0.058 0.000 0.316 62 A C -1.383 176.244 177.584 0.073 0.000 1.229 62 A CA -0.493 51.593 52.037 0.083 0.000 0.851 62 A CB 0.876 19.946 19.000 0.116 0.000 1.165 62 A HN 0.153 8.375 8.150 0.120 0.000 0.513 63 S N 3.177 118.905 115.700 0.048 0.000 2.618 63 S HA 0.486 4.987 4.470 0.051 0.000 0.277 63 S C -0.637 173.977 174.600 0.025 0.000 1.138 63 S CA -0.731 57.493 58.200 0.039 0.000 0.844 63 S CB 2.413 65.632 63.200 0.032 0.000 1.127 63 S HN 0.138 8.469 8.310 0.035 0.000 0.474 64 G N -0.064 108.749 108.800 0.022 0.000 2.511 64 G HA2 0.500 4.463 3.960 0.005 0.000 0.318 64 G HA3 0.500 4.466 3.960 0.010 0.000 0.318 64 G C -0.885 174.020 174.900 0.008 0.000 1.210 64 G CA -1.345 43.762 45.100 0.011 0.000 0.969 64 G HN 0.171 8.477 8.290 0.026 0.000 0.484 65 P HA -0.025 4.398 4.420 0.003 0.000 0.215 65 P C -0.293 177.009 177.300 0.004 0.000 1.160 65 P CA 0.537 63.638 63.100 0.002 0.000 0.869 65 P CB 0.732 32.431 31.700 -0.001 0.000 0.782 66 S N 1.484 117.186 115.700 0.003 0.000 2.542 66 S HA 0.209 4.681 4.470 0.004 0.000 0.245 66 S C -1.213 173.390 174.600 0.005 0.000 1.325 66 S CA -0.091 58.111 58.200 0.003 0.000 1.176 66 S CB 0.298 63.498 63.200 0.001 0.000 1.045 66 S HN -0.055 8.256 8.310 0.001 0.000 0.481 67 S N 3.947 119.652 115.700 0.008 0.000 2.277 67 S HA 0.048 4.524 4.470 0.010 0.000 0.230 67 S C -0.199 174.410 174.600 0.015 0.000 0.893 67 S CA -0.111 58.096 58.200 0.012 0.000 1.044 67 S CB 0.828 64.037 63.200 0.015 0.000 1.252 67 S HN 0.300 8.616 8.310 0.009 0.000 0.393 68 G N 0.000 108.807 108.800 0.012 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.966 3.960 0.009 0.000 0.000 68 G CA 0.000 45.107 45.100 0.012 0.000 0.000 68 G HN 0.000 8.296 8.290 0.010 0.000 0.000