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 1puz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMVFDDIAKR KIRFQTRRGL LELDLIFGRF MEKEFEHLSD KELSEFSEIL DATA SEQUENCE EFQDQELLAL INGHSETDKG HLIPMLEKIR RA 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 4.500 4.480 0.033 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 M N 2.262 121.882 119.600 0.033 0.000 3.844 2 M HA -0.354 4.144 4.480 0.030 0.000 0.160 2 M C -1.715 174.622 176.300 0.061 0.000 1.495 2 M CA 0.773 56.095 55.300 0.037 0.000 1.034 2 M CB -0.900 31.717 32.600 0.028 0.000 1.329 2 M HN 0.024 8.332 8.290 0.030 0.000 0.375 3 V N 4.448 124.411 119.914 0.082 0.000 3.074 3 V HA 0.164 4.346 4.120 0.103 0.000 0.314 3 V C -1.804 174.421 176.094 0.217 0.000 1.117 3 V CA -1.122 61.243 62.300 0.108 0.000 1.014 3 V CB 3.002 34.861 31.823 0.059 0.000 1.057 3 V HN 0.094 8.330 8.190 0.076 0.000 0.438 4 F N 1.372 121.319 119.950 -0.005 0.000 2.636 4 F HA 0.096 4.625 4.527 0.003 0.000 0.310 4 F C -2.544 173.252 175.800 -0.007 0.000 0.981 4 F CA 0.215 58.214 58.000 -0.002 0.000 1.080 4 F CB 1.837 40.836 39.000 -0.003 0.000 1.351 4 F HN 0.008 8.378 8.300 0.115 0.000 0.602 5 D N 5.961 125.949 120.400 -0.686 0.000 2.744 5 D HA 0.004 4.117 4.640 -0.878 0.000 0.304 5 D C -0.711 175.251 176.300 -0.564 0.000 1.179 5 D CA -0.461 53.135 54.000 -0.674 0.000 1.024 5 D CB 3.075 43.695 40.800 -0.300 0.000 1.453 5 D HN -0.069 8.069 8.370 -0.387 0.000 0.529 6 D N -0.009 120.179 120.400 -0.352 0.000 2.239 6 D HA -0.282 4.243 4.640 -0.191 0.000 0.202 6 D C 1.927 178.150 176.300 -0.129 0.000 0.993 6 D CA 2.584 56.466 54.000 -0.197 0.000 0.874 6 D CB -0.026 40.699 40.800 -0.126 0.000 0.922 6 D HN 0.153 8.342 8.370 -0.302 0.000 0.464 7 I N -1.034 119.448 120.570 -0.147 0.000 2.163 7 I HA -0.401 3.711 4.170 -0.096 0.000 0.240 7 I C 1.548 177.625 176.117 -0.066 0.000 1.081 7 I CA 2.597 63.832 61.300 -0.108 0.000 1.353 7 I CB -0.417 37.511 38.000 -0.120 0.000 1.054 7 I HN -0.327 7.737 8.210 -0.184 0.036 0.407 8 A N 0.001 122.792 122.820 -0.049 0.000 2.009 8 A HA -0.452 3.900 4.320 0.054 0.000 0.222 8 A C 1.982 179.667 177.584 0.168 0.000 1.175 8 A CA 3.243 55.333 52.037 0.087 0.000 0.651 8 A CB -1.356 17.793 19.000 0.248 0.000 0.815 8 A HN -0.294 7.723 8.150 -0.115 0.064 0.459 9 K N -1.704 118.794 120.400 0.162 0.000 1.978 9 K HA -0.314 4.364 4.320 0.596 0.000 0.214 9 K C 2.414 179.041 176.600 0.045 0.000 1.049 9 K CA 3.149 59.592 56.287 0.261 0.000 0.939 9 K CB -0.405 32.220 32.500 0.208 0.000 0.721 9 K HN -0.508 7.647 8.250 0.047 0.123 0.441 10 R N -1.145 119.356 120.500 0.002 0.000 2.148 10 R HA -0.269 4.045 4.340 -0.042 0.000 0.227 10 R C 2.189 178.482 176.300 -0.011 0.000 1.103 10 R CA 2.903 58.990 56.100 -0.021 0.000 0.983 10 R CB -0.227 30.067 30.300 -0.010 0.000 0.874 10 R HN -0.419 7.851 8.270 0.000 0.000 0.451 11 K N 1.062 121.439 120.400 -0.038 0.000 1.985 11 K HA -0.301 3.992 4.320 -0.045 0.000 0.210 11 K C 2.079 178.644 176.600 -0.059 0.000 1.047 11 K CA 3.533 59.794 56.287 -0.043 0.000 0.932 11 K CB -0.126 32.336 32.500 -0.063 0.000 0.716 11 K HN 0.172 8.182 8.250 -0.033 0.219 0.439 12 I N -1.555 118.940 120.570 -0.125 0.000 2.143 12 I HA -0.543 3.430 4.170 -0.328 0.000 0.245 12 I C 1.979 177.839 176.117 -0.429 0.000 1.068 12 I CA 4.047 65.146 61.300 -0.336 0.000 1.326 12 I CB -0.343 37.399 38.000 -0.430 0.000 1.028 12 I HN 0.437 8.511 8.210 -0.039 0.112 0.412 13 R N -1.900 118.385 120.500 -0.359 0.000 2.052 13 R HA -0.224 3.837 4.340 -0.464 0.000 0.226 13 R C 2.754 178.935 176.300 -0.198 0.000 1.145 13 R CA 2.837 58.738 56.100 -0.331 0.000 0.952 13 R CB 0.052 30.195 30.300 -0.261 0.000 0.847 13 R HN -0.934 7.161 8.270 -0.306 -0.009 0.431 14 F N 0.051 119.869 119.950 -0.220 0.000 2.214 14 F HA -0.385 4.058 4.527 -0.140 0.000 0.302 14 F C 0.839 176.541 175.800 -0.164 0.000 1.063 14 F CA 2.972 60.877 58.000 -0.159 0.000 1.319 14 F CB -0.201 38.728 39.000 -0.118 0.000 1.046 14 F HN 0.400 8.625 8.300 0.082 0.124 0.505 15 Q N -3.823 115.994 119.800 0.029 0.000 2.089 15 Q HA 0.018 4.401 4.340 0.071 0.000 0.195 15 Q C 0.339 176.219 176.000 -0.201 0.000 0.963 15 Q CA 2.044 57.824 55.803 -0.038 0.000 0.834 15 Q CB 0.984 29.689 28.738 -0.055 0.000 0.906 15 Q HN 0.360 8.387 8.270 -0.029 0.226 0.452 16 T N -3.845 110.468 114.554 -0.403 0.000 2.732 16 T HA -0.213 3.757 4.350 -0.633 0.000 0.365 16 T C -0.222 174.249 174.700 -0.382 0.000 1.077 16 T CA 0.532 62.220 62.100 -0.686 0.000 1.044 16 T CB 0.877 68.943 68.868 -1.336 0.000 1.220 16 T HN -0.708 7.196 8.240 -0.431 0.077 0.517 17 R N 0.726 121.050 120.500 -0.293 0.000 1.238 17 R HA -0.416 4.109 4.340 0.076 -0.139 0.414 17 R C -1.930 174.358 176.300 -0.020 0.000 1.344 17 R CA 1.367 57.430 56.100 -0.060 0.000 1.242 17 R CB -0.290 29.935 30.300 -0.125 0.000 3.546 17 R HN 0.294 8.295 8.270 -0.448 0.000 0.491 18 R N 5.442 125.971 120.500 0.048 0.000 4.091 18 R HA 0.162 4.498 4.340 -0.006 0.000 0.252 18 R C -0.790 175.532 176.300 0.037 0.000 0.962 18 R CA -0.397 55.724 56.100 0.035 0.000 0.763 18 R CB 1.770 32.112 30.300 0.070 0.000 1.819 18 R HN -0.364 7.957 8.270 0.085 0.000 0.382 19 G N 1.099 109.920 108.800 0.035 0.000 3.474 19 G HA2 0.092 4.062 3.960 0.017 0.000 0.269 19 G HA3 0.092 4.062 3.960 0.018 0.000 0.269 19 G C -0.657 174.261 174.900 0.030 0.000 1.339 19 G CA 0.153 45.268 45.100 0.024 0.000 1.258 19 G HN 0.373 8.686 8.290 0.039 0.000 0.560 20 L N 0.577 121.830 121.223 0.049 0.000 2.457 20 L HA 0.228 4.582 4.340 0.023 0.000 0.266 20 L C -0.591 176.308 176.870 0.048 0.000 0.979 20 L CA -0.231 54.634 54.840 0.042 0.000 0.857 20 L CB 2.229 44.316 42.059 0.046 0.000 1.213 20 L HN -0.704 7.532 8.230 0.067 0.034 0.418 21 L N 5.663 126.903 121.223 0.027 0.000 1.961 21 L HA -0.351 4.012 4.340 0.040 0.000 0.210 21 L C 0.840 177.722 176.870 0.021 0.000 1.072 21 L CA 3.528 58.384 54.840 0.027 0.000 0.749 21 L CB 0.382 42.450 42.059 0.016 0.000 0.889 21 L HN 0.396 8.636 8.230 0.017 0.000 0.432 22 E N -0.830 119.370 120.200 -0.002 0.000 2.086 22 E HA -0.382 3.959 4.350 -0.015 0.000 0.200 22 E C 2.040 178.604 176.600 -0.059 0.000 1.012 22 E CA 3.472 59.857 56.400 -0.024 0.000 0.812 22 E CB -0.395 29.285 29.700 -0.034 0.000 0.743 22 E HN 0.085 8.444 8.360 -0.003 0.000 0.453 23 L N -2.617 118.563 121.223 -0.072 0.000 2.191 23 L HA -0.227 3.916 4.340 -0.329 0.000 0.212 23 L C 1.888 178.675 176.870 -0.139 0.000 1.103 23 L CA 2.614 57.338 54.840 -0.194 0.000 0.769 23 L CB -0.622 41.381 42.059 -0.093 0.000 0.908 23 L HN -0.145 8.070 8.230 -0.036 -0.007 0.438 24 D N -1.617 118.844 120.400 0.101 0.000 2.183 24 D HA -0.208 4.759 4.640 0.546 0.000 0.203 24 D C 2.092 178.503 176.300 0.185 0.000 0.969 24 D CA 3.331 57.483 54.000 0.254 0.000 0.842 24 D CB 0.233 41.120 40.800 0.146 0.000 0.957 24 D HN -0.093 8.154 8.370 0.067 0.164 0.484 25 L N -0.916 120.351 121.223 0.074 0.000 2.044 25 L HA -0.288 4.101 4.340 0.082 0.000 0.205 25 L C 1.939 178.848 176.870 0.066 0.000 1.075 25 L CA 2.753 57.630 54.840 0.062 0.000 0.747 25 L CB -0.249 41.827 42.059 0.029 0.000 0.903 25 L HN -0.202 7.916 8.230 0.033 0.133 0.435 26 I N -0.599 119.958 120.570 -0.021 0.000 2.074 26 I HA -0.677 3.505 4.170 0.020 0.000 0.238 26 I C 2.131 178.353 176.117 0.175 0.000 1.037 26 I CA 4.430 65.715 61.300 -0.026 0.000 1.301 26 I CB -0.324 37.541 38.000 -0.226 0.000 1.016 26 I HN 0.363 8.420 8.210 -0.079 0.105 0.400 27 F N -2.545 117.580 119.950 0.292 0.000 2.111 27 F HA -0.434 4.388 4.527 0.491 0.000 0.300 27 F C 2.571 178.436 175.800 0.108 0.000 1.088 27 F CA 3.771 61.930 58.000 0.265 0.000 1.243 27 F CB -1.917 37.155 39.000 0.119 0.000 0.996 27 F HN -0.443 7.679 8.300 -0.297 0.000 0.483 28 G N -1.808 107.151 108.800 0.265 0.000 2.631 28 G HA2 -0.415 3.609 3.960 0.106 0.000 0.219 28 G HA3 -0.415 3.665 3.960 0.121 -0.047 0.219 28 G C 1.558 176.541 174.900 0.138 0.000 1.214 28 G CA 2.189 47.377 45.100 0.147 0.000 0.785 28 G HN -0.103 8.247 8.290 0.264 0.099 0.596 29 R N 1.255 121.853 120.500 0.164 0.000 2.075 29 R HA 0.016 4.435 4.340 0.133 0.000 0.220 29 R C 1.985 178.434 176.300 0.247 0.000 1.118 29 R CA 1.956 58.155 56.100 0.165 0.000 0.986 29 R CB 0.237 30.618 30.300 0.134 0.000 0.884 29 R HN -0.706 7.662 8.270 0.164 0.000 0.439 30 F N 2.384 122.410 119.950 0.128 0.000 2.048 30 F HA -0.443 4.149 4.527 0.109 0.000 0.296 30 F C 1.487 177.442 175.800 0.258 0.000 1.109 30 F CA 2.544 60.641 58.000 0.160 0.000 1.214 30 F CB -0.844 38.255 39.000 0.165 0.000 0.963 30 F HN 0.779 9.200 8.300 0.372 0.102 0.491 31 M N -1.364 118.155 119.600 -0.135 0.000 2.059 31 M HA -0.470 3.894 4.480 -0.266 -0.044 0.259 31 M C 1.722 178.116 176.300 0.158 0.000 1.072 31 M CA 4.502 59.721 55.300 -0.134 0.000 1.117 31 M CB -0.127 32.355 32.600 -0.196 0.000 1.320 31 M HN 0.109 8.294 8.290 0.027 0.121 0.408 32 E N -1.834 118.448 120.200 0.136 0.000 2.284 32 E HA -0.347 4.120 4.350 0.194 0.000 0.200 32 E C 1.805 178.509 176.600 0.173 0.000 1.008 32 E CA 2.532 59.027 56.400 0.159 0.000 0.829 32 E CB -0.439 29.330 29.700 0.114 0.000 0.744 32 E HN -0.512 7.906 8.360 0.096 0.000 0.491 33 K N -2.367 118.153 120.400 0.199 0.000 2.141 33 K HA -0.108 4.338 4.320 0.210 0.000 0.202 33 K C 1.357 178.115 176.600 0.263 0.000 1.045 33 K CA 2.987 59.408 56.287 0.223 0.000 0.971 33 K CB 1.120 33.747 32.500 0.211 0.000 0.795 33 K HN 0.213 8.343 8.250 0.207 0.244 0.459 34 E N -0.673 119.676 120.200 0.248 0.000 2.035 34 E HA -0.172 4.295 4.350 0.194 0.000 0.191 34 E C 1.798 178.510 176.600 0.187 0.000 0.966 34 E CA 2.745 59.264 56.400 0.198 0.000 0.823 34 E CB 0.062 29.878 29.700 0.192 0.000 0.791 34 E HN 0.595 8.908 8.360 0.251 0.198 0.459 35 F N -0.164 119.842 119.950 0.094 0.000 2.167 35 F HA -0.381 4.297 4.527 0.252 0.000 0.301 35 F C 1.077 176.919 175.800 0.070 0.000 1.066 35 F CA 3.122 61.221 58.000 0.166 0.000 1.285 35 F CB 0.159 39.242 39.000 0.139 0.000 1.032 35 F HN 0.066 8.504 8.300 0.333 0.061 0.495 36 E N -2.667 117.603 120.200 0.118 0.000 2.047 36 E HA -0.345 3.961 4.350 -0.073 0.000 0.191 36 E C 1.083 177.571 176.600 -0.188 0.000 0.987 36 E CA 2.414 58.786 56.400 -0.047 0.000 0.799 36 E CB 0.202 29.897 29.700 -0.009 0.000 0.752 36 E HN -0.454 8.015 8.360 0.227 0.028 0.449 37 H N -2.611 116.432 119.070 -0.044 0.000 2.399 37 H HA -0.062 4.455 4.556 -0.063 0.000 0.300 37 H C 0.916 176.175 175.328 -0.115 0.000 1.048 37 H CA 1.881 57.892 56.048 -0.063 0.000 1.370 37 H CB 1.032 30.777 29.762 -0.027 0.000 1.428 37 H HN -0.168 8.113 8.280 0.164 0.098 0.534 38 L N 0.713 121.934 121.223 -0.005 0.000 2.771 38 L HA -0.244 4.057 4.340 -0.064 0.000 0.278 38 L C -0.347 176.391 176.870 -0.220 0.000 1.175 38 L CA 0.344 55.128 54.840 -0.092 0.000 0.973 38 L CB -0.209 41.819 42.059 -0.051 0.000 1.286 38 L HN 0.137 8.256 8.230 0.045 0.137 0.481 39 S N 3.804 119.385 115.700 -0.198 0.000 2.624 39 S HA 0.058 4.341 4.470 -0.312 0.000 0.263 39 S C 0.804 175.125 174.600 -0.465 0.000 1.287 39 S CA -0.030 57.999 58.200 -0.286 0.000 0.990 39 S CB 1.078 64.171 63.200 -0.177 0.000 0.950 39 S HN -0.165 8.066 8.310 -0.131 0.000 0.561 40 D N 3.235 123.223 120.400 -0.686 0.000 2.154 40 D HA -0.374 2.939 4.640 -2.211 0.000 0.190 40 D C 2.014 178.038 176.300 -0.459 0.000 1.003 40 D CA 3.960 57.305 54.000 -1.092 0.000 0.849 40 D CB -0.494 39.928 40.800 -0.629 0.000 0.942 40 D HN 0.473 8.515 8.370 -0.547 0.000 0.446 41 K N -0.649 119.606 120.400 -0.241 0.000 2.001 41 K HA -0.404 3.866 4.320 -0.083 0.000 0.214 41 K C 2.237 178.766 176.600 -0.119 0.000 1.050 41 K CA 3.154 59.366 56.287 -0.125 0.000 0.934 41 K CB -0.263 32.188 32.500 -0.082 0.000 0.718 41 K HN 0.009 8.128 8.250 -0.219 0.000 0.443 42 E N 0.130 120.252 120.200 -0.131 0.000 2.097 42 E HA -0.317 3.987 4.350 -0.077 0.000 0.196 42 E C 2.464 179.045 176.600 -0.032 0.000 1.000 42 E CA 2.846 59.192 56.400 -0.089 0.000 0.804 42 E CB -0.904 28.740 29.700 -0.093 0.000 0.740 42 E HN -0.063 8.206 8.360 -0.151 0.000 0.454 43 L N -2.149 119.027 121.223 -0.078 0.000 2.189 43 L HA -0.380 4.126 4.340 0.278 0.000 0.214 43 L C 2.206 179.157 176.870 0.135 0.000 1.097 43 L CA 2.779 57.659 54.840 0.066 0.000 0.764 43 L CB -0.695 41.286 42.059 -0.130 0.000 0.900 43 L HN 0.919 8.815 8.230 -0.224 0.200 0.436 44 S N -1.834 113.890 115.700 0.040 0.000 2.368 44 S HA -0.307 4.216 4.470 0.087 0.000 0.225 44 S C 1.946 176.583 174.600 0.062 0.000 1.030 44 S CA 3.275 61.505 58.200 0.050 0.000 0.999 44 S CB -0.274 62.924 63.200 -0.004 0.000 0.844 44 S HN 0.116 8.236 8.310 -0.035 0.169 0.459 45 E N 1.076 121.296 120.200 0.034 0.000 2.047 45 E HA -0.265 4.084 4.350 -0.001 0.000 0.191 45 E C 2.364 179.087 176.600 0.205 0.000 0.987 45 E CA 2.143 58.570 56.400 0.044 0.000 0.799 45 E CB -0.718 28.965 29.700 -0.028 0.000 0.752 45 E HN -0.386 7.872 8.360 -0.001 0.102 0.449 46 F N 0.722 120.722 119.950 0.084 0.000 2.115 46 F HA -0.353 4.292 4.527 0.197 0.000 0.300 46 F C 2.122 178.008 175.800 0.143 0.000 1.092 46 F CA 1.566 59.656 58.000 0.150 0.000 1.245 46 F CB -0.407 38.687 39.000 0.156 0.000 0.995 46 F HN -0.147 8.333 8.300 0.300 0.000 0.481 47 S N -1.815 114.062 115.700 0.295 0.000 2.399 47 S HA -0.372 4.156 4.470 0.096 0.000 0.231 47 S C 2.241 176.934 174.600 0.156 0.000 1.022 47 S CA 3.830 62.122 58.200 0.153 0.000 0.983 47 S CB -0.212 63.050 63.200 0.102 0.000 0.803 47 S HN -0.313 8.158 8.310 0.274 0.003 0.480 48 E N 1.349 121.653 120.200 0.173 0.000 2.072 48 E HA -0.278 4.133 4.350 0.103 0.000 0.191 48 E C 2.174 178.908 176.600 0.223 0.000 0.985 48 E CA 2.985 59.476 56.400 0.152 0.000 0.801 48 E CB -0.029 29.751 29.700 0.133 0.000 0.750 48 E HN -0.009 8.308 8.360 0.181 0.152 0.452 49 I N -0.706 120.047 120.570 0.305 0.000 2.333 49 I HA -0.393 4.027 4.170 0.417 0.000 0.246 49 I C 2.047 178.413 176.117 0.415 0.000 1.106 49 I CA 3.343 64.874 61.300 0.384 0.000 1.411 49 I CB 0.486 38.708 38.000 0.369 0.000 1.082 49 I HN -0.478 7.846 8.210 0.320 0.078 0.420 50 L N -1.180 120.270 121.223 0.377 0.000 2.079 50 L HA -0.424 4.122 4.340 0.343 0.000 0.210 50 L C 1.184 178.171 176.870 0.195 0.000 1.081 50 L CA 2.839 57.837 54.840 0.263 0.000 0.752 50 L CB -0.526 41.573 42.059 0.067 0.000 0.896 50 L HN 0.503 8.854 8.230 0.407 0.124 0.433 51 E N -4.380 115.910 120.200 0.150 0.000 2.197 51 E HA -0.401 4.187 4.350 0.043 -0.213 0.205 51 E C 0.733 177.366 176.600 0.056 0.000 1.029 51 E CA 2.574 59.009 56.400 0.058 0.000 0.828 51 E CB 0.069 29.762 29.700 -0.011 0.000 0.737 51 E HN -0.458 7.882 8.360 0.162 0.117 0.464 52 F N -2.059 117.952 119.950 0.102 0.000 2.490 52 F HA -0.121 4.451 4.527 0.076 0.000 0.336 52 F C 0.267 176.126 175.800 0.098 0.000 1.178 52 F CA 0.279 58.336 58.000 0.095 0.000 1.301 52 F CB 0.699 39.764 39.000 0.108 0.000 1.175 52 F HN -0.746 7.660 8.300 0.369 0.116 0.593 53 Q N 1.203 121.227 119.800 0.373 0.000 2.500 53 Q HA -0.105 4.339 4.340 0.174 0.000 0.215 53 Q C 0.558 176.690 176.000 0.220 0.000 1.062 53 Q CA -0.052 55.887 55.803 0.225 0.000 0.996 53 Q CB 0.551 29.390 28.738 0.168 0.000 1.239 53 Q HN 0.067 8.629 8.270 0.486 0.000 0.578 54 D N -0.470 120.034 120.400 0.174 0.000 2.084 54 D HA -0.299 4.498 4.640 0.262 0.000 0.196 54 D C 1.855 178.211 176.300 0.094 0.000 0.985 54 D CA 4.317 58.424 54.000 0.177 0.000 0.826 54 D CB -0.154 40.741 40.800 0.159 0.000 0.978 54 D HN 0.375 8.829 8.370 0.140 0.000 0.456 55 Q N -0.835 119.003 119.800 0.062 0.000 2.014 55 Q HA -0.395 3.943 4.340 -0.005 0.000 0.207 55 Q C 1.937 177.929 176.000 -0.013 0.000 0.993 55 Q CA 4.666 60.476 55.803 0.011 0.000 0.850 55 Q CB -0.344 28.394 28.738 0.000 0.000 0.916 55 Q HN 0.377 8.690 8.270 0.071 0.000 0.417 56 E N -2.272 117.938 120.200 0.017 0.000 2.070 56 E HA -0.356 3.948 4.350 -0.077 0.000 0.197 56 E C 2.470 178.980 176.600 -0.150 0.000 1.004 56 E CA 3.267 59.633 56.400 -0.057 0.000 0.805 56 E CB -0.619 29.111 29.700 0.051 0.000 0.744 56 E HN 0.271 8.675 8.360 0.073 0.000 0.451 57 L N 0.448 121.638 121.223 -0.054 0.000 1.956 57 L HA -0.390 3.870 4.340 -0.134 0.000 0.216 57 L C 1.663 178.489 176.870 -0.074 0.000 1.073 57 L CA 3.351 58.163 54.840 -0.046 0.000 0.762 57 L CB -0.325 41.803 42.059 0.116 0.000 0.889 57 L HN -0.152 8.005 8.230 0.058 0.108 0.433 58 L N -1.532 119.661 121.223 -0.050 0.000 1.956 58 L HA -0.549 3.739 4.340 -0.087 0.000 0.216 58 L C 1.748 178.587 176.870 -0.052 0.000 1.073 58 L CA 3.659 58.461 54.840 -0.064 0.000 0.762 58 L CB -0.849 41.179 42.059 -0.052 0.000 0.889 58 L HN 0.266 8.485 8.230 -0.018 0.000 0.433 59 A N -1.403 121.390 122.820 -0.045 0.000 1.903 59 A HA -0.432 3.927 4.320 0.064 0.000 0.219 59 A C 2.499 180.092 177.584 0.016 0.000 1.191 59 A CA 3.061 55.105 52.037 0.012 0.000 0.638 59 A CB -0.829 18.138 19.000 -0.055 0.000 0.823 59 A HN 0.357 8.371 8.150 -0.059 0.101 0.451 60 L N -0.367 120.810 121.223 -0.078 0.000 1.963 60 L HA -0.502 3.927 4.340 -0.105 -0.152 0.220 60 L C 2.467 179.289 176.870 -0.079 0.000 1.076 60 L CA 3.344 58.111 54.840 -0.121 0.000 0.772 60 L CB -0.061 41.851 42.059 -0.244 0.000 0.892 60 L HN 0.517 8.478 8.230 -0.122 0.196 0.435 61 I N -3.252 117.266 120.570 -0.086 0.000 2.145 61 I HA -0.625 3.495 4.170 -0.083 0.000 0.244 61 I C 2.185 178.268 176.117 -0.057 0.000 1.075 61 I CA 3.719 64.971 61.300 -0.081 0.000 1.332 61 I CB -0.111 37.827 38.000 -0.104 0.000 1.033 61 I HN -0.061 8.091 8.210 -0.097 0.000 0.410 62 N N -2.221 116.458 118.700 -0.036 0.000 2.272 62 N HA -0.154 4.568 4.740 -0.029 0.000 0.185 62 N C 0.884 176.376 175.510 -0.030 0.000 1.014 62 N CA 1.858 54.898 53.050 -0.017 0.000 0.870 62 N CB 0.851 39.358 38.487 0.034 0.000 0.975 62 N HN 0.003 8.301 8.380 -0.032 0.063 0.433 63 G N -4.064 104.719 108.800 -0.028 0.000 2.151 63 G HA2 -0.304 3.679 3.960 -0.049 0.000 0.156 63 G HA3 -0.304 3.615 3.960 -0.068 0.000 0.156 63 G C -0.421 174.441 174.900 -0.065 0.000 1.017 63 G CA -0.068 45.001 45.100 -0.052 0.000 0.686 63 G HN 0.221 8.239 8.290 -0.018 0.262 0.503 64 H N 0.418 119.452 119.070 -0.060 0.000 2.298 64 H HA 0.127 4.661 4.556 -0.037 0.000 0.318 64 H C 0.847 176.141 175.328 -0.056 0.000 1.064 64 H CA 1.539 57.557 56.048 -0.050 0.000 1.415 64 H CB 1.336 31.070 29.762 -0.048 0.000 1.453 64 H HN 0.623 8.814 8.280 0.099 0.148 0.546 65 S N -1.591 114.161 115.700 0.088 0.000 2.617 65 S HA -0.054 4.446 4.470 0.049 0.000 0.255 65 S C -1.101 173.469 174.600 -0.050 0.000 1.318 65 S CA 1.138 59.331 58.200 -0.011 0.000 0.978 65 S CB 0.785 63.901 63.200 -0.141 0.000 0.961 65 S HN 0.089 8.446 8.310 0.078 0.000 0.582 66 E N -0.701 119.479 120.200 -0.033 0.000 2.393 66 E HA 0.262 4.595 4.350 -0.028 0.000 0.265 66 E C -0.925 175.696 176.600 0.035 0.000 0.941 66 E CA -0.669 55.730 56.400 -0.002 0.000 0.801 66 E CB 3.062 32.785 29.700 0.039 0.000 1.313 66 E HN 0.326 8.690 8.360 0.006 0.000 0.435 67 T N 0.881 115.480 114.554 0.076 0.000 2.809 67 T HA 0.159 4.700 4.350 0.317 0.000 0.284 67 T C -1.006 173.783 174.700 0.149 0.000 0.992 67 T CA -1.105 61.097 62.100 0.170 0.000 0.957 67 T CB 0.537 69.480 68.868 0.125 0.000 0.942 67 T HN 0.092 8.363 8.240 0.052 0.000 0.439 68 D N 5.876 126.384 120.400 0.180 0.000 2.690 68 D HA 0.106 4.801 4.640 0.092 0.000 0.236 68 D C -1.312 175.049 176.300 0.101 0.000 1.218 68 D CA 0.561 54.630 54.000 0.115 0.000 0.829 68 D CB 0.169 41.029 40.800 0.099 0.000 1.009 68 D HN 0.197 8.718 8.370 0.252 0.000 0.482 69 K N -2.187 118.282 120.400 0.116 0.000 2.565 69 K HA 0.202 4.571 4.320 0.082 0.000 0.251 69 K C 0.362 177.023 176.600 0.102 0.000 0.956 69 K CA -0.540 55.813 56.287 0.110 0.000 0.809 69 K CB 1.950 34.536 32.500 0.143 0.000 1.267 69 K HN -0.654 7.570 8.250 0.127 0.102 0.438 70 G N 3.215 112.051 108.800 0.061 0.000 2.813 70 G HA2 -0.121 3.867 3.960 0.047 0.000 0.209 70 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.209 70 G C -0.385 174.559 174.900 0.073 0.000 1.150 70 G CA 0.927 46.049 45.100 0.038 0.000 0.785 70 G HN 0.538 8.849 8.290 0.034 0.000 0.535 71 H N -0.905 118.194 119.070 0.048 0.000 2.547 71 H HA -0.050 4.527 4.556 0.036 0.000 0.272 71 H C 0.798 176.160 175.328 0.056 0.000 0.989 71 H CA 0.371 56.448 56.048 0.047 0.000 1.214 71 H CB 0.341 30.134 29.762 0.050 0.000 1.389 71 H HN 0.041 8.378 8.280 0.187 0.055 0.577 72 L N -2.486 118.852 121.223 0.193 0.000 2.463 72 L HA 0.021 4.440 4.340 0.132 0.000 0.219 72 L C 1.020 177.947 176.870 0.095 0.000 1.088 72 L CA 1.057 55.983 54.840 0.142 0.000 0.849 72 L CB 0.127 42.286 42.059 0.167 0.000 1.012 72 L HN -0.837 7.458 8.230 0.178 0.042 0.468 73 I N 0.770 121.392 120.570 0.085 0.000 2.143 73 I HA -0.369 3.824 4.170 0.038 0.000 0.245 73 I C -0.955 175.183 176.117 0.036 0.000 1.068 73 I CA 6.094 67.423 61.300 0.049 0.000 1.326 73 I CB -2.654 35.370 38.000 0.039 0.000 1.028 73 I HN -0.339 7.811 8.210 0.099 0.119 0.412 74 P HA -0.038 4.393 4.420 0.017 0.000 0.215 74 P C 1.220 178.530 177.300 0.016 0.000 1.157 74 P CA 2.550 65.670 63.100 0.033 0.000 0.856 74 P CB -0.376 31.355 31.700 0.051 0.000 0.786 75 M N -1.653 117.965 119.600 0.031 0.000 2.202 75 M HA -0.303 4.165 4.480 -0.020 0.000 0.262 75 M C 2.346 178.639 176.300 -0.011 0.000 1.063 75 M CA 2.922 58.225 55.300 0.005 0.000 1.097 75 M CB -0.592 32.029 32.600 0.035 0.000 1.382 75 M HN -0.686 7.589 8.290 0.061 0.052 0.413 76 L N -1.355 119.871 121.223 0.005 0.000 2.017 76 L HA -0.485 3.836 4.340 -0.032 0.000 0.208 76 L C 2.036 178.873 176.870 -0.053 0.000 1.073 76 L CA 3.405 58.231 54.840 -0.023 0.000 0.745 76 L CB -0.537 41.517 42.059 -0.008 0.000 0.894 76 L HN 1.049 9.166 8.230 0.027 0.129 0.432 77 E N -1.158 119.020 120.200 -0.036 0.000 2.049 77 E HA -0.407 3.914 4.350 -0.047 0.000 0.198 77 E C 2.393 178.960 176.600 -0.055 0.000 1.007 77 E CA 3.327 59.702 56.400 -0.042 0.000 0.809 77 E CB -0.678 29.006 29.700 -0.027 0.000 0.749 77 E HN -0.590 7.683 8.360 -0.018 0.076 0.450 78 K N -1.114 119.257 120.400 -0.048 0.000 1.984 78 K HA -0.289 4.004 4.320 -0.045 0.000 0.209 78 K C 2.167 178.729 176.600 -0.064 0.000 1.046 78 K CA 2.889 59.148 56.287 -0.048 0.000 0.934 78 K CB -0.206 32.270 32.500 -0.041 0.000 0.717 78 K HN -0.464 7.763 8.250 -0.038 0.000 0.438 79 I N 0.581 121.098 120.570 -0.088 0.000 2.052 79 I HA -0.521 3.624 4.170 -0.043 0.000 0.235 79 I C 1.751 177.651 176.117 -0.362 0.000 1.046 79 I CA 3.913 65.094 61.300 -0.199 0.000 1.308 79 I CB -0.148 37.756 38.000 -0.161 0.000 1.031 79 I HN 0.419 8.470 8.210 -0.075 0.114 0.395 80 R N -1.893 118.451 120.500 -0.260 0.000 2.174 80 R HA -0.327 3.833 4.340 -0.300 0.000 0.253 80 R C 1.837 178.021 176.300 -0.193 0.000 1.165 80 R CA 2.793 58.755 56.100 -0.232 0.000 0.984 80 R CB -0.335 29.882 30.300 -0.140 0.000 0.873 80 R HN 0.040 8.083 8.270 -0.182 0.117 0.456 81 R N -1.851 118.565 120.500 -0.141 0.000 2.096 81 R HA -0.210 4.082 4.340 -0.080 0.000 0.229 81 R C 0.682 176.930 176.300 -0.085 0.000 1.134 81 R CA 1.428 57.473 56.100 -0.090 0.000 0.917 81 R CB 0.212 30.478 30.300 -0.057 0.000 0.832 81 R HN -0.540 7.524 8.270 -0.127 0.130 0.430 82 A N 0.000 122.782 122.820 -0.063 0.000 2.254 82 A HA 0.000 4.342 4.320 0.036 0.000 0.244 82 A CA 0.000 52.046 52.037 0.015 0.000 0.836 82 A CB 0.000 19.131 19.000 0.217 0.000 0.831 82 A HN 0.000 8.119 8.150 -0.052 0.000 0.486