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 2glw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVLAKFHTT VHRIGRIIIP AGTRKFYGIE QGDFVEIKIV KYEGEEPKEG DATA SEQUENCE TFTARVGEQG SVIIPKALRD VIGIKPGEVI EVLLLGHYKP RN 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 4.497 4.480 0.028 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 D N 3.240 123.663 120.400 0.038 0.000 2.382 2 D HA 0.183 4.847 4.640 0.040 0.000 0.245 2 D C -1.097 175.238 176.300 0.060 0.000 1.120 2 D CA -0.204 53.822 54.000 0.043 0.000 0.890 2 D CB 0.566 41.388 40.800 0.037 0.000 1.201 2 D HN -0.160 8.231 8.370 0.035 0.000 0.433 3 V N 1.988 121.944 119.914 0.070 0.000 2.656 3 V HA 0.431 4.843 4.120 0.111 -0.225 0.307 3 V C -0.492 175.677 176.094 0.125 0.000 1.051 3 V CA -2.466 59.895 62.300 0.101 0.000 0.893 3 V CB 2.375 34.251 31.823 0.088 0.000 0.999 3 V HN 0.065 8.292 8.190 0.062 0.000 0.426 4 L N 6.721 128.048 121.223 0.173 0.000 2.446 4 L HA 0.191 4.590 4.340 0.098 0.000 0.219 4 L C -0.920 176.125 176.870 0.293 0.000 1.116 4 L CA 0.541 55.479 54.840 0.164 0.000 0.844 4 L CB 0.140 42.261 42.059 0.104 0.000 0.970 4 L HN 0.200 8.447 8.230 0.206 0.107 0.457 5 A N -4.471 118.538 122.820 0.315 0.000 2.590 5 A HA 0.167 4.599 4.320 0.187 0.000 0.294 5 A C -3.218 174.532 177.584 0.277 0.000 1.046 5 A CA -0.221 51.991 52.037 0.292 0.000 0.684 5 A CB 2.377 21.637 19.000 0.432 0.000 1.279 5 A HN -0.751 7.533 8.150 0.282 0.035 0.415 6 K N 1.898 122.428 120.400 0.218 0.000 2.471 6 K HA 0.983 5.569 4.320 0.146 -0.179 0.252 6 K C -1.349 175.379 176.600 0.214 0.000 0.938 6 K CA -1.053 55.331 56.287 0.162 0.000 0.796 6 K CB 2.341 34.862 32.500 0.035 0.000 1.161 6 K HN 0.057 8.385 8.250 0.129 0.000 0.425 7 F N 2.619 122.448 119.950 -0.202 0.000 2.686 7 F HA 0.429 4.899 4.527 -0.095 0.000 0.311 7 F C -2.811 172.775 175.800 -0.357 0.000 1.128 7 F CA -1.818 56.072 58.000 -0.184 0.000 0.946 7 F CB 1.483 40.450 39.000 -0.054 0.000 1.336 7 F HN 0.277 8.395 8.300 -0.305 0.000 0.457 8 H N 0.793 119.853 119.070 -0.016 0.000 2.469 8 H HA 0.892 5.453 4.556 -0.231 -0.143 0.342 8 H C -0.444 174.885 175.328 0.002 0.000 1.115 8 H CA -0.822 55.165 56.048 -0.100 0.000 1.204 8 H CB 2.265 32.014 29.762 -0.022 0.000 1.492 8 H HN 0.081 8.543 8.280 0.305 0.000 0.499 9 T N 2.275 116.864 114.554 0.058 0.000 2.821 9 T HA 0.261 4.703 4.350 0.153 0.000 0.306 9 T C -2.122 172.639 174.700 0.103 0.000 1.313 9 T CA -1.486 60.684 62.100 0.118 0.000 1.012 9 T CB 1.599 70.561 68.868 0.155 0.000 1.298 9 T HN 0.317 8.543 8.240 -0.023 0.000 0.502 10 T N 3.827 118.470 114.554 0.148 0.000 2.940 10 T HA 0.681 5.259 4.350 0.094 -0.173 0.288 10 T C 0.335 175.162 174.700 0.213 0.000 1.033 10 T CA -2.147 60.040 62.100 0.145 0.000 1.033 10 T CB 1.876 70.825 68.868 0.135 0.000 1.079 10 T HN 0.176 8.521 8.240 0.175 0.000 0.496 11 V N 5.621 125.612 119.914 0.128 0.000 2.555 11 V HA -0.152 4.061 4.120 0.155 0.000 0.286 11 V C -1.173 174.998 176.094 0.129 0.000 1.044 11 V CA 1.217 63.594 62.300 0.128 0.000 1.026 11 V CB 0.229 32.075 31.823 0.038 0.000 0.981 11 V HN 0.041 8.273 8.190 0.069 0.000 0.480 12 H N 8.084 127.161 119.070 0.012 0.000 2.693 12 H HA 0.370 4.932 4.556 0.009 0.000 0.348 12 H C -0.660 174.669 175.328 0.002 0.000 1.222 12 H CA -2.046 54.008 56.048 0.010 0.000 1.270 12 H CB 2.833 32.605 29.762 0.017 0.000 1.798 12 H HN 0.034 8.476 8.280 0.270 0.000 0.592 13 R N -0.348 120.206 120.500 0.091 0.000 2.740 13 R HA -0.290 4.057 4.340 0.011 0.000 0.263 13 R C 1.379 177.707 176.300 0.045 0.000 0.997 13 R CA 2.104 58.229 56.100 0.042 0.000 1.108 13 R CB 0.005 30.328 30.300 0.039 0.000 0.969 13 R HN 0.477 8.796 8.270 0.082 0.000 0.431 14 I N -4.694 115.887 120.570 0.019 0.000 5.574 14 I HA -0.552 3.618 4.170 -0.001 0.000 0.209 14 I C -0.380 175.737 176.117 0.001 0.000 1.800 14 I CA 0.939 62.244 61.300 0.009 0.000 1.734 14 I CB -1.707 36.303 38.000 0.016 0.000 3.304 14 I HN 0.503 8.718 8.210 0.009 0.000 0.243 15 G N -4.032 104.773 108.800 0.007 0.000 2.143 15 G HA2 -0.523 3.434 3.960 -0.005 0.000 0.248 15 G HA3 -0.523 3.409 3.960 -0.046 0.000 0.248 15 G C -1.346 173.561 174.900 0.012 0.000 0.991 15 G CA 0.092 45.186 45.100 -0.010 0.000 0.689 15 G HN -0.190 8.037 8.290 0.019 0.075 0.522 16 R N 0.773 121.302 120.500 0.049 0.000 2.410 16 R HA 0.478 4.985 4.340 0.045 -0.139 0.288 16 R C -1.387 174.958 176.300 0.075 0.000 1.051 16 R CA -0.171 55.961 56.100 0.055 0.000 1.021 16 R CB 2.021 32.349 30.300 0.046 0.000 1.032 16 R HN -0.749 7.515 8.270 0.060 0.042 0.481 17 I N -1.814 118.797 120.570 0.068 0.000 2.934 17 I HA 0.518 4.702 4.170 0.023 0.000 0.306 17 I C -2.516 173.623 176.117 0.036 0.000 1.110 17 I CA -1.791 59.547 61.300 0.063 0.000 1.019 17 I CB 4.234 42.311 38.000 0.129 0.000 1.227 17 I HN 0.453 8.708 8.210 0.075 0.000 0.434 18 I N 0.202 120.774 120.570 0.004 0.000 2.406 18 I HA 0.353 4.520 4.170 -0.005 0.000 0.290 18 I C -0.100 176.045 176.117 0.047 0.000 0.999 18 I CA -2.556 58.742 61.300 -0.004 0.000 1.124 18 I CB 0.700 38.662 38.000 -0.065 0.000 1.289 18 I HN 0.341 8.541 8.210 -0.018 0.000 0.441 19 I N 7.074 127.639 120.570 -0.008 0.000 2.638 19 I HA 0.174 4.348 4.170 0.008 0.000 0.286 19 I C -1.131 174.923 176.117 -0.106 0.000 1.088 19 I CA -2.201 59.026 61.300 -0.122 0.000 1.397 19 I CB 0.199 37.964 38.000 -0.392 0.000 1.414 19 I HN -0.154 8.033 8.210 -0.040 0.000 0.566 20 P HA -0.027 4.383 4.420 -0.018 0.000 0.268 20 P C -0.435 176.817 177.300 -0.080 0.000 1.205 20 P CA -0.028 63.044 63.100 -0.046 0.000 0.771 20 P CB 0.589 32.288 31.700 -0.001 0.000 0.858 21 A N 3.882 126.674 122.820 -0.046 0.000 2.024 21 A HA -0.272 4.015 4.320 -0.054 0.000 0.220 21 A C 2.343 179.911 177.584 -0.026 0.000 1.164 21 A CA 2.976 54.989 52.037 -0.040 0.000 0.643 21 A CB -0.400 18.587 19.000 -0.022 0.000 0.806 21 A HN 0.501 8.633 8.150 -0.030 0.000 0.451 22 G N -3.041 105.748 108.800 -0.018 0.000 2.418 22 G HA2 -0.236 3.738 3.960 0.024 0.000 0.217 22 G HA3 -0.236 3.725 3.960 0.003 0.000 0.217 22 G C 1.466 176.377 174.900 0.019 0.000 1.158 22 G CA 2.359 47.463 45.100 0.006 0.000 0.771 22 G HN 0.404 8.648 8.290 -0.020 0.034 0.545 23 T N 4.218 118.743 114.554 -0.047 0.000 2.821 23 T HA -0.238 4.132 4.350 0.033 0.000 0.267 23 T C 2.021 176.718 174.700 -0.005 0.000 1.046 23 T CA 4.125 66.189 62.100 -0.059 0.000 1.139 23 T CB -0.485 68.192 68.868 -0.319 0.000 0.871 23 T HN -0.722 7.468 8.240 -0.083 0.000 0.454 24 R N 0.536 120.985 120.500 -0.084 0.000 2.091 24 R HA -0.381 3.900 4.340 -0.099 0.000 0.238 24 R C 1.951 178.277 176.300 0.044 0.000 1.136 24 R CA 3.719 59.787 56.100 -0.054 0.000 0.959 24 R CB -0.530 29.722 30.300 -0.079 0.000 0.856 24 R HN -0.484 7.713 8.270 -0.122 0.000 0.437 25 K N -0.656 119.777 120.400 0.054 0.000 2.001 25 K HA -0.256 4.081 4.320 0.028 0.000 0.208 25 K C 2.807 179.465 176.600 0.097 0.000 1.048 25 K CA 3.133 59.457 56.287 0.061 0.000 0.932 25 K CB -0.180 32.355 32.500 0.059 0.000 0.715 25 K HN -0.486 7.778 8.250 0.033 0.006 0.437 26 F N 1.257 121.207 119.950 0.001 0.000 2.161 26 F HA -0.322 4.193 4.527 -0.021 0.000 0.300 26 F C 1.322 177.123 175.800 0.002 0.000 1.089 26 F CA 3.068 61.066 58.000 -0.003 0.000 1.282 26 F CB 0.256 39.260 39.000 0.006 0.000 1.010 26 F HN -0.456 8.016 8.300 0.287 0.000 0.485 27 Y N -2.104 118.192 120.300 -0.007 0.000 2.523 27 Y HA -0.077 4.367 4.550 -0.176 0.000 0.279 27 Y C 0.107 175.902 175.900 -0.174 0.000 1.139 27 Y CA 1.514 59.549 58.100 -0.108 0.000 1.296 27 Y CB 1.520 39.966 38.460 -0.023 0.000 1.045 27 Y HN -0.418 8.055 8.280 0.347 0.015 0.538 28 G N 0.057 108.889 108.800 0.054 0.000 2.212 28 G HA2 -0.390 3.554 3.960 -0.026 0.000 0.255 28 G HA3 -0.390 3.518 3.960 -0.085 0.000 0.255 28 G C -0.465 174.483 174.900 0.079 0.000 1.062 28 G CA 0.381 45.478 45.100 -0.005 0.000 0.815 28 G HN -0.611 7.554 8.290 0.057 0.159 0.497 29 I N 0.773 121.402 120.570 0.099 0.000 2.365 29 I HA -0.155 4.066 4.170 0.085 0.000 0.291 29 I C -1.175 174.938 176.117 -0.006 0.000 1.004 29 I CA 0.446 61.773 61.300 0.046 0.000 1.311 29 I CB 0.574 38.543 38.000 -0.052 0.000 1.401 29 I HN -0.334 7.932 8.210 0.094 0.000 0.491 30 E N 5.992 126.184 120.200 -0.013 0.000 2.359 30 E HA 0.307 4.637 4.350 -0.032 0.000 0.266 30 E C -1.446 175.121 176.600 -0.055 0.000 0.920 30 E CA -2.459 53.924 56.400 -0.029 0.000 0.788 30 E CB 3.049 32.741 29.700 -0.014 0.000 1.279 30 E HN 0.236 8.832 8.360 -0.001 -0.237 0.438 31 Q N 0.070 119.835 119.800 -0.058 0.000 2.315 31 Q HA -0.427 4.016 4.340 -0.100 -0.163 0.289 31 Q C 1.274 177.215 176.000 -0.099 0.000 1.044 31 Q CA 1.768 57.522 55.803 -0.081 0.000 0.920 31 Q CB 0.014 28.717 28.738 -0.058 0.000 1.214 31 Q HN 0.353 8.596 8.270 -0.045 0.000 0.392 32 G N 4.757 113.456 108.800 -0.169 0.000 2.241 32 G HA2 -0.363 3.442 3.960 -0.258 0.000 0.244 32 G HA3 -0.363 3.533 3.960 -0.107 0.000 0.244 32 G C -0.031 174.679 174.900 -0.317 0.000 0.998 32 G CA -0.182 44.792 45.100 -0.210 0.000 0.621 32 G HN 0.496 8.669 8.290 -0.195 0.000 0.519 33 D N 2.539 122.803 120.400 -0.227 0.000 2.358 33 D HA 0.168 4.837 4.640 0.047 0.000 0.244 33 D C -1.585 174.513 176.300 -0.336 0.000 1.163 33 D CA 0.666 54.597 54.000 -0.116 0.000 0.945 33 D CB 0.913 41.718 40.800 0.009 0.000 1.152 33 D HN -0.500 7.686 8.370 -0.168 0.083 0.451 34 F N -2.186 117.838 119.950 0.124 0.000 2.469 34 F HA 0.387 5.083 4.527 0.075 -0.124 0.332 34 F C -0.715 175.200 175.800 0.191 0.000 1.103 34 F CA -0.643 57.436 58.000 0.132 0.000 0.979 34 F CB 2.910 41.998 39.000 0.146 0.000 1.137 34 F HN -0.142 8.432 8.300 0.456 0.000 0.463 35 V N -4.219 115.851 119.914 0.259 0.000 3.040 35 V HA 0.608 4.935 4.120 0.344 0.000 0.312 35 V C -2.345 173.828 176.094 0.132 0.000 1.115 35 V CA -2.676 59.744 62.300 0.200 0.000 0.998 35 V CB 3.684 35.467 31.823 -0.066 0.000 1.042 35 V HN 0.743 9.040 8.190 0.179 0.000 0.433 36 E N 2.823 123.114 120.200 0.151 0.000 2.165 36 E HA 0.555 4.852 4.350 -0.089 0.000 0.266 36 E C -2.051 174.531 176.600 -0.031 0.000 0.889 36 E CA -1.652 54.773 56.400 0.042 0.000 0.756 36 E CB 3.020 32.848 29.700 0.213 0.000 1.131 36 E HN 0.381 8.777 8.360 0.225 0.099 0.411 37 I N 5.732 126.176 120.570 -0.210 0.000 2.994 37 I HA 0.596 4.873 4.170 0.010 -0.100 0.306 37 I C -3.357 172.720 176.117 -0.067 0.000 1.195 37 I CA -1.807 59.427 61.300 -0.111 0.000 1.001 37 I CB 4.789 42.709 38.000 -0.134 0.000 1.244 37 I HN 0.416 8.356 8.210 -0.450 0.000 0.437 38 K N 4.181 124.608 120.400 0.045 0.000 2.426 38 K HA 0.840 5.411 4.320 0.180 -0.143 0.251 38 K C -1.806 174.845 176.600 0.084 0.000 0.941 38 K CA -2.082 54.268 56.287 0.105 0.000 0.808 38 K CB 4.436 36.981 32.500 0.076 0.000 1.265 38 K HN 0.579 8.858 8.250 0.048 0.000 0.432 39 I N -0.580 120.055 120.570 0.109 0.000 2.648 39 I HA 0.886 5.179 4.170 -0.025 -0.138 0.304 39 I C -2.102 174.033 176.117 0.031 0.000 1.009 39 I CA -2.302 59.022 61.300 0.039 0.000 1.114 39 I CB 2.895 40.933 38.000 0.064 0.000 1.293 39 I HN 0.714 9.018 8.210 0.156 0.000 0.449 40 V N 1.975 121.893 119.914 0.008 0.000 2.569 40 V HA 0.531 4.832 4.120 0.044 -0.154 0.301 40 V C -1.944 174.179 176.094 0.047 0.000 1.044 40 V CA -0.627 61.694 62.300 0.035 0.000 0.874 40 V CB 3.393 35.238 31.823 0.035 0.000 1.002 40 V HN 0.242 8.417 8.190 -0.025 0.000 0.424 41 K N 5.972 126.409 120.400 0.063 0.000 2.422 41 K HA 0.525 4.904 4.320 0.098 0.000 0.251 41 K C -2.483 174.193 176.600 0.126 0.000 0.933 41 K CA -1.738 54.599 56.287 0.084 0.000 0.798 41 K CB 4.802 37.328 32.500 0.043 0.000 1.238 41 K HN 0.277 8.561 8.250 0.055 0.000 0.428 42 Y N 4.689 124.992 120.300 0.006 0.000 2.330 42 Y HA 0.081 4.634 4.550 0.005 0.000 0.336 42 Y C -1.170 174.731 175.900 0.002 0.000 1.036 42 Y CA -0.376 57.726 58.100 0.005 0.000 1.125 42 Y CB 1.362 39.826 38.460 0.006 0.000 1.194 42 Y HN 0.351 8.774 8.280 0.239 0.000 0.469 43 E N 7.074 126.974 120.200 -0.500 0.000 2.246 43 E HA 0.336 4.594 4.350 -0.154 0.000 0.266 43 E C -0.496 175.842 176.600 -0.437 0.000 0.880 43 E CA -1.106 55.106 56.400 -0.312 0.000 0.762 43 E CB 3.394 32.985 29.700 -0.182 0.000 1.180 43 E HN -0.150 7.765 8.360 -0.741 0.000 0.416 44 G N 5.615 114.272 108.800 -0.237 0.000 2.622 44 G HA2 -0.471 3.454 3.960 -0.059 0.000 0.307 44 G HA3 -0.471 3.399 3.960 -0.150 0.000 0.307 44 G C -0.832 173.942 174.900 -0.209 0.000 1.226 44 G CA 1.688 46.692 45.100 -0.159 0.000 0.997 44 G HN 0.487 8.703 8.290 -0.123 0.000 0.551 45 E N 2.232 122.332 120.200 -0.166 0.000 2.501 45 E HA 0.012 4.471 4.350 0.181 0.000 0.200 45 E C -0.313 176.205 176.600 -0.137 0.000 1.016 45 E CA -0.504 55.877 56.400 -0.032 0.000 0.921 45 E CB 0.001 29.720 29.700 0.032 0.000 1.034 45 E HN 0.319 8.594 8.360 -0.141 0.000 0.468 46 E N -0.754 119.188 120.200 -0.431 0.000 2.246 46 E HA 0.508 4.804 4.350 -0.090 0.000 0.266 46 E C -2.838 173.496 176.600 -0.443 0.000 0.880 46 E CA -3.455 52.779 56.400 -0.277 0.000 0.762 46 E CB 1.464 31.070 29.700 -0.158 0.000 1.180 46 E HN -0.372 7.586 8.360 -0.558 0.067 0.416 47 P HA 0.155 4.566 4.420 -0.014 0.000 0.280 47 P C -1.043 176.247 177.300 -0.018 0.000 1.244 47 P CA -0.596 62.521 63.100 0.029 0.000 0.784 47 P CB 0.632 32.480 31.700 0.246 0.000 0.913 48 K N 3.397 123.787 120.400 -0.017 0.000 2.221 48 K HA 0.349 4.662 4.320 -0.012 0.000 0.258 48 K C -1.035 175.578 176.600 0.022 0.000 0.944 48 K CA -1.876 54.406 56.287 -0.009 0.000 0.823 48 K CB 2.344 34.825 32.500 -0.032 0.000 1.113 48 K HN 0.603 8.851 8.250 -0.003 0.000 0.431 49 E N 0.960 121.176 120.200 0.025 0.000 2.392 49 E HA 0.844 5.383 4.350 0.043 -0.163 0.269 49 E C -1.064 175.563 176.600 0.044 0.000 0.924 49 E CA -2.065 54.359 56.400 0.040 0.000 0.784 49 E CB 4.800 34.528 29.700 0.047 0.000 1.292 49 E HN 0.283 8.654 8.360 0.018 0.000 0.447 50 G N -1.438 107.403 108.800 0.068 0.000 2.766 50 G HA2 0.233 4.240 3.960 0.077 0.000 0.297 50 G HA3 0.233 4.237 3.960 0.073 0.000 0.297 50 G C -2.833 172.171 174.900 0.174 0.000 1.431 50 G CA 0.383 45.539 45.100 0.093 0.000 1.042 50 G HN 0.036 8.372 8.290 0.076 0.000 0.542 51 T N 4.280 118.951 114.554 0.195 0.000 2.841 51 T HA 0.812 5.451 4.350 0.258 -0.134 0.283 51 T C -0.869 174.042 174.700 0.351 0.000 1.000 51 T CA -1.061 61.182 62.100 0.238 0.000 0.977 51 T CB 2.411 71.356 68.868 0.129 0.000 0.979 51 T HN 0.054 8.385 8.240 0.152 0.000 0.446 52 F N 1.676 121.659 119.950 0.056 0.000 2.779 52 F HA 0.402 4.956 4.527 0.046 0.000 0.316 52 F C -2.877 172.971 175.800 0.081 0.000 1.164 52 F CA -1.280 56.754 58.000 0.056 0.000 0.924 52 F CB 0.772 39.800 39.000 0.047 0.000 1.348 52 F HN 0.557 8.927 8.300 0.116 0.000 0.467 53 T N 1.338 115.851 114.554 -0.069 0.000 2.859 53 T HA 0.416 4.727 4.350 -0.253 -0.112 0.281 53 T C -1.133 173.552 174.700 -0.023 0.000 1.005 53 T CA -0.465 61.551 62.100 -0.139 0.000 1.025 53 T CB 1.260 70.126 68.868 -0.003 0.000 0.977 53 T HN -0.078 8.283 8.240 0.202 0.000 0.458 54 A N 3.995 126.781 122.820 -0.056 0.000 2.515 54 A HA 0.453 4.933 4.320 0.265 0.000 0.298 54 A C -2.535 175.101 177.584 0.086 0.000 1.059 54 A CA -1.092 51.019 52.037 0.124 0.000 0.698 54 A CB 3.613 22.682 19.000 0.115 0.000 1.289 54 A HN 0.732 8.818 8.150 -0.106 0.000 0.404 55 R N 1.999 122.515 120.500 0.025 0.000 2.457 55 R HA 0.479 4.676 4.340 -0.479 -0.144 0.284 55 R C -0.365 175.823 176.300 -0.187 0.000 1.024 55 R CA -0.890 55.041 56.100 -0.282 0.000 1.025 55 R CB 1.865 31.930 30.300 -0.392 0.000 1.063 55 R HN 0.311 8.638 8.270 0.094 0.000 0.493 56 V N 4.550 124.322 119.914 -0.236 0.000 2.470 56 V HA -0.002 4.053 4.120 -0.108 0.000 0.276 56 V C -0.577 175.439 176.094 -0.129 0.000 1.040 56 V CA 1.229 63.440 62.300 -0.148 0.000 1.008 56 V CB 0.167 31.901 31.823 -0.148 0.000 0.990 56 V HN 0.047 8.034 8.190 -0.340 0.000 0.477 57 G N 5.648 114.400 108.800 -0.081 0.000 2.671 57 G HA2 0.268 4.184 3.960 -0.073 0.000 0.275 57 G HA3 0.268 4.202 3.960 -0.044 0.000 0.275 57 G C -2.046 172.823 174.900 -0.052 0.000 1.368 57 G CA -2.112 42.951 45.100 -0.062 0.000 1.044 57 G HN -0.160 8.092 8.290 -0.065 0.000 0.543 58 E N -0.935 119.241 120.200 -0.039 0.000 2.418 58 E HA -0.261 4.068 4.350 -0.036 0.000 0.261 58 E C 0.521 177.101 176.600 -0.035 0.000 1.070 58 E CA 1.445 57.824 56.400 -0.034 0.000 0.931 58 E CB 0.525 30.210 29.700 -0.024 0.000 0.954 58 E HN 0.163 8.503 8.360 -0.034 0.000 0.439 59 Q N 0.149 119.929 119.800 -0.034 0.000 2.450 59 Q HA -0.404 3.916 4.340 -0.034 0.000 0.255 59 Q C -0.838 175.135 176.000 -0.046 0.000 1.003 59 Q CA 0.888 56.670 55.803 -0.036 0.000 1.097 59 Q CB -1.416 27.303 28.738 -0.032 0.000 1.544 59 Q HN 0.767 9.018 8.270 -0.032 0.000 0.531 60 G N -3.878 104.889 108.800 -0.054 0.000 2.160 60 G HA2 -0.443 3.467 3.960 -0.083 0.000 0.251 60 G HA3 -0.443 3.468 3.960 -0.081 0.000 0.251 60 G C -0.462 174.403 174.900 -0.058 0.000 1.008 60 G CA 0.229 45.285 45.100 -0.072 0.000 0.724 60 G HN -0.299 7.910 8.290 -0.052 0.050 0.514 61 S N -0.550 115.126 115.700 -0.039 0.000 2.580 61 S HA 0.447 5.067 4.470 -0.009 -0.156 0.274 61 S C -1.176 173.429 174.600 0.008 0.000 1.329 61 S CA 0.245 58.436 58.200 -0.014 0.000 1.036 61 S CB 2.291 65.482 63.200 -0.015 0.000 0.919 61 S HN -0.575 7.676 8.310 -0.040 0.035 0.515 62 V N 2.871 122.817 119.914 0.054 0.000 2.925 62 V HA 0.355 4.527 4.120 0.085 0.000 0.311 62 V C -2.219 173.966 176.094 0.152 0.000 1.104 62 V CA -2.252 60.115 62.300 0.113 0.000 0.954 62 V CB 4.479 36.389 31.823 0.145 0.000 1.022 62 V HN 0.241 8.467 8.190 0.060 0.000 0.427 63 I N 6.029 126.704 120.570 0.175 0.000 2.362 63 I HA 0.198 4.395 4.170 0.045 0.000 0.289 63 I C -0.518 175.576 176.117 -0.038 0.000 0.994 63 I CA -2.678 58.669 61.300 0.079 0.000 1.158 63 I CB 0.061 38.092 38.000 0.053 0.000 1.315 63 I HN 0.119 8.450 8.210 0.202 0.000 0.451 64 I N 7.013 127.421 120.570 -0.269 0.000 2.575 64 I HA 0.148 3.020 4.170 -2.163 0.000 0.285 64 I C -1.553 174.225 176.117 -0.565 0.000 1.085 64 I CA -2.109 58.659 61.300 -0.886 0.000 1.403 64 I CB 0.474 38.155 38.000 -0.532 0.000 1.409 64 I HN 0.060 8.192 8.210 -0.131 0.000 0.557 65 P HA 0.004 4.316 4.420 -0.179 0.000 0.267 65 P C 0.133 177.318 177.300 -0.191 0.000 1.205 65 P CA -0.304 62.632 63.100 -0.274 0.000 0.765 65 P CB 0.538 32.120 31.700 -0.197 0.000 0.828 66 K N 5.764 126.094 120.400 -0.115 0.000 2.152 66 K HA -0.469 3.799 4.320 -0.086 0.000 0.206 66 K C 1.693 178.251 176.600 -0.070 0.000 1.048 66 K CA 3.485 59.723 56.287 -0.081 0.000 0.933 66 K CB -0.346 32.123 32.500 -0.052 0.000 0.721 66 K HN 0.574 8.768 8.250 -0.094 0.000 0.447 67 A N -3.187 119.596 122.820 -0.062 0.000 1.940 67 A HA -0.183 4.117 4.320 -0.034 0.000 0.219 67 A C 2.170 179.725 177.584 -0.048 0.000 1.176 67 A CA 2.792 54.803 52.037 -0.043 0.000 0.631 67 A CB -0.741 18.241 19.000 -0.030 0.000 0.814 67 A HN 0.214 8.305 8.150 -0.064 0.021 0.446 68 L N -3.282 117.897 121.223 -0.072 0.000 2.179 68 L HA -0.332 3.986 4.340 -0.037 0.000 0.208 68 L C 2.169 178.999 176.870 -0.067 0.000 1.096 68 L CA 2.138 56.939 54.840 -0.065 0.000 0.779 68 L CB -0.418 41.583 42.059 -0.097 0.000 0.922 68 L HN -0.555 7.509 8.230 -0.099 0.107 0.443 69 R N -0.411 120.039 120.500 -0.084 0.000 2.083 69 R HA -0.446 3.856 4.340 -0.063 0.000 0.237 69 R C 2.265 178.538 176.300 -0.045 0.000 1.137 69 R CA 3.909 59.969 56.100 -0.065 0.000 0.951 69 R CB -0.437 29.822 30.300 -0.068 0.000 0.851 69 R HN -0.564 7.551 8.270 -0.104 0.093 0.434 70 D N -1.629 118.746 120.400 -0.042 0.000 2.103 70 D HA -0.148 4.474 4.640 -0.031 0.000 0.199 70 D C 2.168 178.451 176.300 -0.029 0.000 0.978 70 D CA 2.802 56.783 54.000 -0.032 0.000 0.829 70 D CB -0.291 40.491 40.800 -0.029 0.000 0.981 70 D HN -0.575 7.767 8.370 -0.047 0.000 0.464 71 V N -0.290 119.607 119.914 -0.028 0.000 2.407 71 V HA -0.400 3.707 4.120 -0.022 0.000 0.248 71 V C 1.879 177.957 176.094 -0.026 0.000 1.055 71 V CA 3.615 65.901 62.300 -0.023 0.000 1.049 71 V CB -0.335 31.477 31.823 -0.018 0.000 0.662 71 V HN -0.735 7.437 8.190 -0.030 0.000 0.455 72 I N -4.384 116.169 120.570 -0.027 0.000 3.059 72 I HA -0.228 3.926 4.170 -0.027 0.000 0.270 72 I C 0.076 176.173 176.117 -0.034 0.000 1.238 72 I CA 1.657 62.941 61.300 -0.027 0.000 1.478 72 I CB 0.077 38.064 38.000 -0.021 0.000 1.097 72 I HN -0.239 7.943 8.210 -0.029 0.011 0.455 73 G N -0.465 108.315 108.800 -0.033 0.000 2.212 73 G HA2 -0.378 3.563 3.960 -0.032 0.000 0.255 73 G HA3 -0.378 3.559 3.960 -0.039 0.000 0.255 73 G C -0.594 174.288 174.900 -0.031 0.000 1.062 73 G CA 0.179 45.258 45.100 -0.034 0.000 0.815 73 G HN -0.502 7.612 8.290 -0.032 0.156 0.497 74 I N -0.322 120.231 120.570 -0.028 0.000 2.472 74 I HA 0.228 4.496 4.170 -0.019 -0.109 0.290 74 I C -0.446 175.657 176.117 -0.024 0.000 1.016 74 I CA -1.820 59.467 61.300 -0.023 0.000 1.348 74 I CB -0.089 37.898 38.000 -0.022 0.000 1.417 74 I HN -0.624 7.567 8.210 -0.031 0.000 0.521 75 K N 5.534 125.920 120.400 -0.023 0.000 2.395 75 K HA 0.526 4.828 4.320 -0.030 0.000 0.247 75 K C -3.035 173.542 176.600 -0.038 0.000 0.973 75 K CA -3.133 53.137 56.287 -0.029 0.000 0.828 75 K CB 2.038 34.521 32.500 -0.028 0.000 1.272 75 K HN 0.275 8.774 8.250 -0.018 -0.261 0.439 76 P HA -0.245 4.351 4.420 -0.104 -0.239 0.264 76 P C 0.743 177.977 177.300 -0.109 0.000 1.193 76 P CA 0.339 63.380 63.100 -0.099 0.000 0.763 76 P CB -0.113 31.522 31.700 -0.109 0.000 0.810 77 G N 4.422 113.136 108.800 -0.144 0.000 2.175 77 G HA2 -0.435 3.449 3.960 -0.127 0.000 0.244 77 G HA3 -0.435 3.470 3.960 -0.092 0.000 0.244 77 G C -0.501 174.379 174.900 -0.033 0.000 0.982 77 G CA -0.233 44.806 45.100 -0.101 0.000 0.641 77 G HN 0.420 8.597 8.290 -0.188 0.000 0.527 78 E N 1.294 121.483 120.200 -0.018 0.000 2.197 78 E HA 0.247 4.601 4.350 0.006 0.000 0.281 78 E C -1.533 175.083 176.600 0.028 0.000 0.995 78 E CA -1.081 55.322 56.400 0.006 0.000 0.808 78 E CB 2.024 31.724 29.700 0.000 0.000 1.093 78 E HN -0.497 7.786 8.360 -0.028 0.060 0.394 79 V N 5.397 125.333 119.914 0.037 0.000 2.465 79 V HA 0.113 4.425 4.120 0.066 -0.153 0.279 79 V C -1.075 175.053 176.094 0.056 0.000 1.045 79 V CA -1.322 61.011 62.300 0.056 0.000 0.938 79 V CB 0.993 32.848 31.823 0.054 0.000 0.986 79 V HN 0.310 8.519 8.190 0.031 0.000 0.467 80 I N 2.909 123.508 120.570 0.048 0.000 2.846 80 I HA 0.519 4.719 4.170 0.051 0.000 0.307 80 I C -2.314 173.800 176.117 -0.004 0.000 1.053 80 I CA -2.409 58.908 61.300 0.029 0.000 1.050 80 I CB 3.505 41.506 38.000 0.002 0.000 1.239 80 I HN 0.527 8.763 8.210 0.045 0.000 0.439 81 E N 2.099 122.283 120.200 -0.028 0.000 2.197 81 E HA 0.265 4.381 4.350 -0.391 0.000 0.281 81 E C -1.519 174.883 176.600 -0.331 0.000 0.995 81 E CA -1.220 55.049 56.400 -0.217 0.000 0.808 81 E CB 2.264 31.925 29.700 -0.065 0.000 1.093 81 E HN -0.249 8.114 8.360 0.005 0.000 0.394 82 V N 5.549 125.090 119.914 -0.622 0.000 2.495 82 V HA 0.410 4.477 4.120 -0.311 -0.132 0.298 82 V C -1.655 174.192 176.094 -0.412 0.000 1.031 82 V CA -1.271 60.672 62.300 -0.595 0.000 0.871 82 V CB 1.624 32.736 31.823 -1.184 0.000 0.988 82 V HN 0.728 8.386 8.190 -0.885 0.000 0.432 83 L N 5.810 126.956 121.223 -0.128 0.000 2.341 83 L HA 0.577 5.080 4.340 0.045 -0.136 0.278 83 L C -0.927 176.014 176.870 0.119 0.000 1.005 83 L CA -1.643 53.210 54.840 0.021 0.000 0.818 83 L CB 2.290 44.358 42.059 0.015 0.000 1.259 83 L HN 0.735 8.909 8.230 -0.092 0.000 0.418 84 L N 1.725 123.078 121.223 0.218 0.000 2.371 84 L HA 0.019 4.465 4.340 0.177 0.000 0.272 84 L C -0.639 176.346 176.870 0.193 0.000 1.124 84 L CA 0.886 55.869 54.840 0.237 0.000 0.816 84 L CB 0.786 43.092 42.059 0.411 0.000 1.129 84 L HN 0.276 8.657 8.230 0.252 0.000 0.448 85 L N 1.723 123.042 121.223 0.160 0.000 2.577 85 L HA 0.460 4.865 4.340 0.108 0.000 0.225 85 L C 0.584 177.528 176.870 0.124 0.000 1.053 85 L CA -0.434 54.478 54.840 0.120 0.000 0.866 85 L CB 2.385 44.496 42.059 0.087 0.000 1.132 85 L HN 0.805 9.012 8.230 0.146 0.111 0.486 86 G N -4.631 104.267 108.800 0.163 0.000 2.548 86 G HA2 0.169 4.189 3.960 0.101 0.000 0.301 86 G HA3 0.169 4.092 3.960 -0.061 0.000 0.301 86 G C -3.286 171.710 174.900 0.161 0.000 1.349 86 G CA 0.310 45.454 45.100 0.074 0.000 0.792 86 G HN -0.626 7.782 8.290 0.197 0.000 0.481 87 H N -3.006 115.922 119.070 -0.237 0.000 3.012 87 H HA 0.572 5.324 4.556 0.165 -0.097 0.367 87 H C -2.016 173.004 175.328 -0.514 0.000 1.211 87 H CA -1.222 54.769 56.048 -0.094 0.000 1.139 87 H CB 3.191 32.996 29.762 0.072 0.000 1.838 87 H HN 0.027 7.799 8.280 -0.846 0.000 0.550 88 Y N -0.375 120.028 120.300 0.172 0.000 2.442 88 Y HA 0.216 4.755 4.550 -0.018 0.000 0.344 88 Y C -1.438 174.599 175.900 0.228 0.000 0.976 88 Y CA -0.853 57.308 58.100 0.101 0.000 1.040 88 Y CB 4.088 42.573 38.460 0.042 0.000 1.228 88 Y HN 0.897 9.351 8.280 0.460 0.102 0.451 89 K N 2.631 123.209 120.400 0.296 0.000 2.318 89 K HA 0.447 4.945 4.320 0.297 0.000 0.249 89 K C -1.774 174.949 176.600 0.205 0.000 0.942 89 K CA -3.516 52.922 56.287 0.253 0.000 0.808 89 K CB 1.905 34.513 32.500 0.179 0.000 1.189 89 K HN 0.205 8.588 8.250 0.222 0.000 0.428 90 P HA -0.040 4.466 4.420 0.144 0.000 0.267 90 P C -1.249 176.107 177.300 0.093 0.000 1.200 90 P CA 0.026 63.212 63.100 0.144 0.000 0.772 90 P CB 0.482 32.264 31.700 0.136 0.000 0.855 91 R N 1.705 122.245 120.500 0.067 0.000 2.670 91 R HA 0.253 4.622 4.340 0.047 0.000 0.289 91 R C -1.298 175.023 176.300 0.035 0.000 0.965 91 R CA -0.583 55.544 56.100 0.046 0.000 0.899 91 R CB 1.608 31.930 30.300 0.037 0.000 1.173 91 R HN 0.143 8.451 8.270 0.063 0.000 0.456 92 N N 0.000 118.717 118.700 0.029 0.000 1.763 92 N HA 0.000 4.754 4.740 0.023 0.000 0.220 92 N CA 0.000 53.063 53.050 0.022 0.000 0.885 92 N CB 0.000 38.501 38.487 0.023 0.000 1.341 92 N HN 0.000 8.397 8.380 0.028 0.000 0.667