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 2ctw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRQR SLSTSGESLY HVLGLDKNAT SDDIKKSYRK LALKYHPDKN DATA SEQUENCE PDNPEAADKF KEINNAHAIL TDATKRNIYD KYGSLGLYVA EQFGEENVNT DATA SEQUENCE YFVSGPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N -0.758 114.945 115.700 0.004 0.000 3.614 2 S HA -0.212 4.260 4.470 0.002 0.000 0.360 2 S C -0.935 173.669 174.600 0.006 0.000 1.023 2 S CA 1.365 59.568 58.200 0.004 0.000 1.114 2 S CB -0.969 62.232 63.200 0.003 0.000 0.907 2 S HN 0.573 8.885 8.310 0.003 0.000 0.470 3 S N -1.161 114.543 115.700 0.006 0.000 2.543 3 S HA 0.144 4.618 4.470 0.008 0.000 0.271 3 S C -0.174 174.429 174.600 0.005 0.000 1.148 3 S CA -0.805 57.399 58.200 0.007 0.000 0.914 3 S CB 1.831 65.036 63.200 0.009 0.000 1.096 3 S HN -0.404 7.901 8.310 0.004 0.008 0.471 4 G N 1.800 110.603 108.800 0.005 0.000 3.990 4 G HA2 0.062 4.024 3.960 0.003 0.000 0.204 4 G HA3 0.062 4.023 3.960 0.003 0.000 0.204 4 G C 0.535 175.437 174.900 0.004 0.000 1.420 4 G CA 0.930 46.033 45.100 0.004 0.000 0.942 4 G HN 0.116 8.409 8.290 0.006 0.000 0.606 5 S N 0.104 115.807 115.700 0.004 0.000 2.620 5 S HA 0.263 4.735 4.470 0.004 0.000 0.234 5 S C 1.447 176.050 174.600 0.006 0.000 1.064 5 S CA 0.449 58.652 58.200 0.004 0.000 0.920 5 S CB 0.319 63.521 63.200 0.003 0.000 0.826 5 S HN -0.130 8.183 8.310 0.004 0.000 0.557 6 S N 2.144 117.848 115.700 0.007 0.000 2.377 6 S HA -0.190 4.285 4.470 0.009 0.000 0.224 6 S C 0.573 175.180 174.600 0.013 0.000 1.042 6 S CA 1.643 59.849 58.200 0.010 0.000 1.086 6 S CB 0.266 63.473 63.200 0.012 0.000 0.995 6 S HN -0.263 8.050 8.310 0.006 0.000 0.428 7 G N 1.285 110.093 108.800 0.014 0.000 2.352 7 G HA2 -0.258 3.711 3.960 0.014 0.000 0.283 7 G HA3 -0.258 3.709 3.960 0.011 0.000 0.283 7 G C -0.798 174.114 174.900 0.020 0.000 0.946 7 G CA 0.159 45.267 45.100 0.014 0.000 1.317 7 G HN -0.164 8.133 8.290 0.013 0.000 0.478 8 R N 1.193 121.710 120.500 0.029 0.000 2.537 8 R HA -0.229 4.132 4.340 0.035 0.000 0.281 8 R C -0.092 176.229 176.300 0.036 0.000 0.988 8 R CA 0.825 56.949 56.100 0.039 0.000 1.077 8 R CB 0.448 30.785 30.300 0.062 0.000 0.932 8 R HN -0.058 8.230 8.270 0.030 0.000 0.409 9 Q N 3.356 123.176 119.800 0.034 0.000 2.221 9 Q HA 0.124 4.476 4.340 0.021 0.000 0.242 9 Q C -0.890 175.132 176.000 0.037 0.000 0.940 9 Q CA -0.981 54.838 55.803 0.028 0.000 0.896 9 Q CB 1.292 30.042 28.738 0.021 0.000 1.226 9 Q HN 0.054 8.344 8.270 0.034 0.000 0.463 10 R N -0.545 119.972 120.500 0.028 0.000 2.410 10 R HA 0.123 4.493 4.340 0.050 0.000 0.288 10 R C -0.468 175.851 176.300 0.032 0.000 1.051 10 R CA -0.228 55.891 56.100 0.032 0.000 1.021 10 R CB 0.722 31.030 30.300 0.013 0.000 1.032 10 R HN 0.052 8.333 8.270 0.019 0.000 0.481 11 S N 0.368 116.093 115.700 0.042 0.000 2.549 11 S HA 0.177 4.663 4.470 0.026 0.000 0.297 11 S C 0.337 174.953 174.600 0.027 0.000 1.115 11 S CA -0.588 57.633 58.200 0.034 0.000 1.059 11 S CB 1.650 64.874 63.200 0.039 0.000 1.046 11 S HN 0.167 8.512 8.310 0.057 0.000 0.506 12 L N 5.581 126.815 121.223 0.019 0.000 2.955 12 L HA 0.140 4.489 4.340 0.015 0.000 0.238 12 L C -0.107 176.770 176.870 0.012 0.000 1.359 12 L CA -0.633 54.216 54.840 0.015 0.000 1.214 12 L CB -2.742 39.324 42.059 0.012 0.000 1.600 12 L HN 0.558 8.798 8.230 0.017 0.000 0.442 13 S N -0.357 115.352 115.700 0.015 0.000 2.345 13 S HA -0.101 4.373 4.470 0.006 0.000 0.219 13 S C 0.379 174.981 174.600 0.004 0.000 1.031 13 S CA 1.531 59.737 58.200 0.010 0.000 0.984 13 S CB 0.667 63.877 63.200 0.016 0.000 0.874 13 S HN -0.358 7.858 8.310 0.023 0.108 0.451 14 T N 1.146 115.701 114.554 0.002 0.000 2.923 14 T HA -0.185 4.153 4.350 -0.020 0.000 0.309 14 T C 0.878 175.573 174.700 -0.007 0.000 1.059 14 T CA 0.598 62.691 62.100 -0.012 0.000 1.133 14 T CB 0.303 69.156 68.868 -0.024 0.000 1.053 14 T HN -0.073 8.172 8.240 0.010 0.000 0.530 15 S N 4.448 120.141 115.700 -0.013 0.000 2.348 15 S HA -0.232 4.234 4.470 -0.006 0.000 0.221 15 S C 0.882 175.482 174.600 -0.000 0.000 1.033 15 S CA 2.188 60.383 58.200 -0.008 0.000 1.010 15 S CB 0.176 63.367 63.200 -0.014 0.000 0.891 15 S HN 0.283 8.580 8.310 -0.021 0.000 0.442 16 G N -0.599 108.203 108.800 0.004 0.000 4.205 16 G HA2 -0.158 3.824 3.960 0.037 0.000 0.200 16 G HA3 -0.158 3.815 3.960 0.022 0.000 0.200 16 G C -1.800 173.131 174.900 0.051 0.000 1.190 16 G CA -0.298 44.818 45.100 0.027 0.000 0.861 16 G HN -0.429 7.858 8.290 -0.005 0.000 0.326 17 E N 0.040 120.251 120.200 0.018 0.000 2.436 17 E HA -0.074 4.313 4.350 0.061 0.000 0.262 17 E C -1.197 175.441 176.600 0.063 0.000 1.063 17 E CA 0.886 57.300 56.400 0.023 0.000 0.944 17 E CB 0.711 30.364 29.700 -0.078 0.000 0.950 17 E HN -0.083 8.272 8.360 -0.009 0.000 0.444 18 S N 1.482 117.246 115.700 0.107 0.000 2.752 18 S HA 0.094 4.641 4.470 0.128 0.000 0.284 18 S C 0.743 175.325 174.600 -0.030 0.000 1.189 18 S CA -1.066 57.158 58.200 0.041 0.000 0.835 18 S CB 1.437 64.545 63.200 -0.152 0.000 1.192 18 S HN 0.127 8.533 8.310 0.161 0.000 0.506 19 L N 1.927 123.044 121.223 -0.177 0.000 2.089 19 L HA -0.379 3.900 4.340 -0.101 0.000 0.213 19 L C 1.048 177.860 176.870 -0.096 0.000 1.079 19 L CA 3.509 58.213 54.840 -0.227 0.000 0.758 19 L CB -0.654 41.137 42.059 -0.447 0.000 0.891 19 L HN 0.518 8.711 8.230 -0.063 0.000 0.433 20 Y N -5.336 115.031 120.300 0.111 0.000 2.096 20 Y HA -0.568 4.032 4.550 0.083 0.000 0.276 20 Y C 2.137 178.115 175.900 0.131 0.000 1.209 20 Y CA 1.749 59.915 58.100 0.109 0.000 1.137 20 Y CB -1.822 36.705 38.460 0.111 0.000 0.956 20 Y HN -0.259 7.359 8.280 -1.080 0.014 0.506 21 H N -0.420 118.763 119.070 0.188 0.000 2.319 21 H HA -0.310 4.329 4.556 0.138 0.000 0.299 21 H C 2.404 177.787 175.328 0.092 0.000 1.092 21 H CA 3.475 59.599 56.048 0.128 0.000 1.302 21 H CB 0.382 30.205 29.762 0.102 0.000 1.373 21 H HN -0.356 8.140 8.280 0.370 0.006 0.497 22 V N -2.687 117.310 119.914 0.139 0.000 2.428 22 V HA -0.452 3.705 4.120 0.061 0.000 0.255 22 V C 1.374 177.491 176.094 0.037 0.000 1.080 22 V CA 3.568 65.905 62.300 0.060 0.000 1.083 22 V CB -0.269 31.572 31.823 0.030 0.000 0.665 22 V HN -0.036 8.168 8.190 0.171 0.088 0.461 23 L N -5.284 115.979 121.223 0.067 0.000 2.356 23 L HA 0.016 4.415 4.340 0.099 0.000 0.193 23 L C 0.518 177.419 176.870 0.052 0.000 1.087 23 L CA 0.706 55.600 54.840 0.090 0.000 0.817 23 L CB 1.285 43.428 42.059 0.140 0.000 1.035 23 L HN -0.643 7.496 8.230 0.094 0.147 0.482 24 G N -5.105 103.721 108.800 0.042 0.000 2.542 24 G HA2 -0.143 3.765 3.960 -0.087 0.000 0.223 24 G HA3 -0.143 3.821 3.960 0.007 0.000 0.223 24 G C -1.229 173.703 174.900 0.053 0.000 1.041 24 G CA -0.255 44.846 45.100 0.002 0.000 0.928 24 G HN -0.202 8.143 8.290 0.091 0.000 0.558 25 L N -1.920 119.371 121.223 0.112 0.000 2.267 25 L HA 0.349 4.727 4.340 0.063 0.000 0.264 25 L C -1.659 175.281 176.870 0.116 0.000 1.021 25 L CA -1.693 53.207 54.840 0.101 0.000 0.861 25 L CB 2.372 44.495 42.059 0.106 0.000 1.443 25 L HN -0.410 7.803 8.230 0.154 0.109 0.475 26 D N -1.746 118.656 120.400 0.004 0.000 2.654 26 D HA 0.154 4.838 4.640 0.074 0.000 0.255 26 D C 0.577 176.684 176.300 -0.321 0.000 1.101 26 D CA -1.216 52.760 54.000 -0.040 0.000 1.116 26 D CB 2.286 43.076 40.800 -0.018 0.000 1.348 26 D HN -0.083 8.265 8.370 -0.036 0.000 0.609 27 K N -1.182 119.063 120.400 -0.259 0.000 2.283 27 K HA -0.219 3.579 4.320 -0.870 0.000 0.202 27 K C 0.023 176.432 176.600 -0.319 0.000 1.048 27 K CA 1.932 57.982 56.287 -0.395 0.000 0.948 27 K CB 0.073 32.514 32.500 -0.099 0.000 0.742 27 K HN 0.280 8.477 8.250 -0.089 0.000 0.458 28 N N -2.033 116.551 118.700 -0.194 0.000 2.322 28 N HA 0.016 4.686 4.740 -0.117 0.000 0.216 28 N C -1.460 173.973 175.510 -0.127 0.000 1.144 28 N CA -0.193 52.781 53.050 -0.127 0.000 0.830 28 N CB -0.178 38.268 38.487 -0.068 0.000 1.034 28 N HN -0.376 7.874 8.380 -0.155 0.037 0.484 29 A N 0.088 122.786 122.820 -0.203 0.000 2.301 29 A HA 0.141 4.416 4.320 -0.076 0.000 0.298 29 A C -0.459 177.069 177.584 -0.093 0.000 1.185 29 A CA -0.516 51.441 52.037 -0.132 0.000 0.830 29 A CB 0.889 19.807 19.000 -0.136 0.000 1.112 29 A HN -0.743 7.092 8.150 -0.339 0.112 0.508 30 T N 0.798 115.331 114.554 -0.036 0.000 2.913 30 T HA 0.030 4.369 4.350 -0.020 0.000 0.287 30 T C 1.514 176.225 174.700 0.018 0.000 1.008 30 T CA -1.352 60.742 62.100 -0.011 0.000 1.067 30 T CB 2.308 71.173 68.868 -0.004 0.000 0.996 30 T HN -0.491 7.886 8.240 -0.026 -0.153 0.513 31 S N 3.361 119.075 115.700 0.024 0.000 2.393 31 S HA -0.527 3.974 4.470 0.051 0.000 0.234 31 S C 1.506 176.141 174.600 0.058 0.000 1.064 31 S CA 4.078 62.302 58.200 0.040 0.000 1.088 31 S CB -0.898 62.315 63.200 0.022 0.000 0.939 31 S HN 0.577 8.896 8.310 0.014 0.000 0.448 32 D N 1.738 122.165 120.400 0.045 0.000 2.133 32 D HA -0.242 4.434 4.640 0.060 0.000 0.195 32 D C 2.207 178.546 176.300 0.065 0.000 0.997 32 D CA 3.635 57.667 54.000 0.052 0.000 0.840 32 D CB -0.620 40.201 40.800 0.035 0.000 0.947 32 D HN 0.301 8.684 8.370 0.031 0.006 0.452 33 D N -0.391 120.042 120.400 0.055 0.000 2.144 33 D HA -0.213 4.460 4.640 0.054 0.000 0.199 33 D C 2.634 178.993 176.300 0.098 0.000 0.984 33 D CA 3.239 57.275 54.000 0.060 0.000 0.834 33 D CB -0.355 40.467 40.800 0.037 0.000 0.955 33 D HN 0.131 8.418 8.370 0.040 0.107 0.465 34 I N -0.024 120.620 120.570 0.123 0.000 2.202 34 I HA -0.415 3.870 4.170 0.192 0.000 0.242 34 I C 2.135 178.400 176.117 0.247 0.000 1.091 34 I CA 3.631 65.045 61.300 0.190 0.000 1.368 34 I CB -0.032 38.083 38.000 0.191 0.000 1.058 34 I HN -0.578 7.584 8.210 0.101 0.108 0.410 35 K N 0.611 121.140 120.400 0.215 0.000 1.985 35 K HA -0.249 4.215 4.320 0.239 0.000 0.210 35 K C 2.629 179.331 176.600 0.170 0.000 1.047 35 K CA 3.194 59.609 56.287 0.214 0.000 0.932 35 K CB -0.156 32.450 32.500 0.177 0.000 0.716 35 K HN -0.020 8.330 8.250 0.166 0.000 0.439 36 K N -1.290 119.183 120.400 0.122 0.000 2.001 36 K HA -0.416 3.951 4.320 0.078 0.000 0.214 36 K C 2.481 179.130 176.600 0.081 0.000 1.050 36 K CA 3.326 59.664 56.287 0.086 0.000 0.934 36 K CB -0.148 32.388 32.500 0.060 0.000 0.718 36 K HN 0.075 8.392 8.250 0.111 0.000 0.443 37 S N -0.818 114.938 115.700 0.093 0.000 2.359 37 S HA -0.399 4.101 4.470 0.049 0.000 0.223 37 S C 1.825 176.476 174.600 0.086 0.000 1.039 37 S CA 3.201 61.450 58.200 0.082 0.000 1.042 37 S CB -0.186 63.074 63.200 0.100 0.000 0.915 37 S HN -0.382 7.989 8.310 0.101 0.000 0.439 38 Y N 3.152 123.447 120.300 -0.007 0.000 2.181 38 Y HA -0.501 4.044 4.550 -0.008 0.000 0.284 38 Y C 1.233 177.103 175.900 -0.049 0.000 1.179 38 Y CA 3.117 61.173 58.100 -0.073 0.000 1.179 38 Y CB -0.085 38.172 38.460 -0.338 0.000 0.973 38 Y HN -0.015 8.303 8.280 0.239 0.106 0.519 39 R N -2.477 117.936 120.500 -0.145 0.000 2.088 39 R HA -0.519 3.616 4.340 -0.342 0.000 0.232 39 R C 2.002 178.200 176.300 -0.172 0.000 1.136 39 R CA 3.477 59.462 56.100 -0.193 0.000 0.926 39 R CB -0.258 30.025 30.300 -0.028 0.000 0.837 39 R HN -0.434 7.752 8.270 0.060 0.120 0.429 40 K N -0.472 119.875 120.400 -0.089 0.000 2.074 40 K HA -0.312 3.956 4.320 -0.086 0.000 0.209 40 K C 2.646 179.188 176.600 -0.095 0.000 1.048 40 K CA 2.874 59.112 56.287 -0.081 0.000 0.926 40 K CB -0.626 31.843 32.500 -0.051 0.000 0.713 40 K HN -0.722 7.497 8.250 -0.051 0.000 0.444 41 L N -3.492 117.693 121.223 -0.064 0.000 2.465 41 L HA -0.159 4.175 4.340 -0.010 0.000 0.224 41 L C 2.130 179.052 176.870 0.087 0.000 1.145 41 L CA 1.799 56.659 54.840 0.034 0.000 0.834 41 L CB -0.652 41.485 42.059 0.131 0.000 0.944 41 L HN 0.147 8.333 8.230 -0.060 0.009 0.451 42 A N -0.274 122.488 122.820 -0.096 0.000 1.997 42 A HA -0.036 4.451 4.320 0.278 0.000 0.212 42 A C 1.269 178.870 177.584 0.029 0.000 1.178 42 A CA 2.498 54.532 52.037 -0.005 0.000 0.698 42 A CB 0.118 18.907 19.000 -0.351 0.000 0.842 42 A HN 0.154 7.969 8.150 -0.202 0.214 0.458 43 L N -3.328 117.863 121.223 -0.053 0.000 2.156 43 L HA -0.202 4.105 4.340 -0.055 0.000 0.208 43 L C 2.500 179.308 176.870 -0.102 0.000 1.095 43 L CA 2.834 57.627 54.840 -0.078 0.000 0.770 43 L CB -0.394 41.597 42.059 -0.114 0.000 0.914 43 L HN 0.086 8.170 8.230 -0.099 0.086 0.439 44 K N -1.423 118.885 120.400 -0.154 0.000 2.076 44 K HA -0.192 4.008 4.320 -0.199 0.000 0.204 44 K C 0.842 177.287 176.600 -0.259 0.000 1.051 44 K CA 2.617 58.749 56.287 -0.257 0.000 0.949 44 K CB -0.224 32.030 32.500 -0.411 0.000 0.726 44 K HN -0.226 7.935 8.250 -0.149 0.000 0.443 45 Y N -3.006 117.263 120.300 -0.052 0.000 2.537 45 Y HA 0.021 4.532 4.550 -0.065 0.000 0.303 45 Y C -1.068 174.626 175.900 -0.343 0.000 1.176 45 Y CA -1.428 56.621 58.100 -0.085 0.000 1.273 45 Y CB -0.942 37.552 38.460 0.057 0.000 1.110 45 Y HN -0.871 7.365 8.280 -0.073 0.000 0.518 46 H N 2.945 121.826 119.070 -0.314 0.000 2.972 46 H HA -0.042 4.021 4.556 -0.881 -0.035 0.343 46 H C -0.267 174.795 175.328 -0.443 0.000 1.054 46 H CA 1.205 56.947 56.048 -0.510 0.000 1.412 46 H CB 1.597 31.189 29.762 -0.283 0.000 1.385 46 H HN -1.011 7.146 8.280 -0.023 0.108 0.600 47 P HA -0.149 4.104 4.420 -0.278 0.000 0.217 47 P C 0.198 177.403 177.300 -0.158 0.000 1.151 47 P CA 2.369 65.231 63.100 -0.397 0.000 0.828 47 P CB 0.768 32.235 31.700 -0.390 0.000 0.788 48 D N -2.538 117.830 120.400 -0.053 0.000 2.149 48 D HA -0.214 4.438 4.640 0.020 0.000 0.201 48 D C 1.595 177.939 176.300 0.073 0.000 0.972 48 D CA 2.198 56.249 54.000 0.086 0.000 0.835 48 D CB 0.181 41.102 40.800 0.202 0.000 0.966 48 D HN -0.684 7.581 8.370 -0.175 0.000 0.476 49 K N -2.850 117.614 120.400 0.106 0.000 2.211 49 K HA -0.125 4.192 4.320 -0.004 0.000 0.203 49 K C 0.398 176.995 176.600 -0.004 0.000 1.050 49 K CA 1.154 57.451 56.287 0.016 0.000 0.945 49 K CB 0.468 32.962 32.500 -0.011 0.000 0.732 49 K HN -0.494 7.899 8.250 0.240 0.000 0.451 50 N N -0.381 118.313 118.700 -0.010 0.000 2.851 50 N HA 0.450 5.186 4.740 -0.005 0.000 0.248 50 N C -2.649 172.853 175.510 -0.012 0.000 1.221 50 N CA -2.000 51.045 53.050 -0.009 0.000 0.847 50 N CB 0.785 39.275 38.487 0.004 0.000 1.150 50 N HN -0.644 7.609 8.380 -0.019 0.116 0.507 51 P HA 0.101 4.514 4.420 -0.011 0.000 0.271 51 P C -0.395 176.904 177.300 -0.002 0.000 1.218 51 P CA 0.017 63.113 63.100 -0.007 0.000 0.780 51 P CB 0.421 32.119 31.700 -0.003 0.000 0.901 52 D N -1.548 118.852 120.400 -0.001 0.000 2.704 52 D HA -0.379 4.263 4.640 0.003 0.000 0.232 52 D C -1.089 175.215 176.300 0.005 0.000 1.183 52 D CA 1.235 55.236 54.000 0.002 0.000 0.647 52 D CB -1.187 39.614 40.800 0.003 0.000 1.013 52 D HN 0.350 8.718 8.370 -0.003 0.000 0.415 53 N N -0.024 118.680 118.700 0.007 0.000 2.407 53 N HA 0.317 5.065 4.740 0.014 0.000 0.277 53 N C -1.361 174.159 175.510 0.017 0.000 0.995 53 N CA -1.975 51.084 53.050 0.014 0.000 0.903 53 N CB 2.204 40.703 38.487 0.020 0.000 1.218 53 N HN -0.320 8.064 8.380 0.004 -0.002 0.487 54 P HA -0.081 4.346 4.420 0.012 0.000 0.214 54 P C 0.616 177.924 177.300 0.013 0.000 1.162 54 P CA 1.931 65.039 63.100 0.013 0.000 0.874 54 P CB 0.316 32.023 31.700 0.011 0.000 0.784 55 E N -0.708 119.503 120.200 0.018 0.000 2.110 55 E HA -0.308 4.041 4.350 -0.002 0.000 0.193 55 E C 1.701 178.303 176.600 0.003 0.000 0.988 55 E CA 2.589 58.996 56.400 0.013 0.000 0.804 55 E CB -1.616 28.106 29.700 0.036 0.000 0.745 55 E HN 0.068 8.442 8.360 0.023 0.000 0.458 56 A N -0.409 122.434 122.820 0.039 0.000 1.883 56 A HA -0.318 4.067 4.320 0.108 0.000 0.217 56 A C 1.875 179.488 177.584 0.047 0.000 1.186 56 A CA 2.929 55.002 52.037 0.060 0.000 0.624 56 A CB -1.030 18.002 19.000 0.054 0.000 0.822 56 A HN 0.317 8.763 8.150 0.042 -0.270 0.444 57 A N -2.362 120.485 122.820 0.044 0.000 1.902 57 A HA -0.438 3.960 4.320 0.130 0.000 0.217 57 A C 2.002 179.609 177.584 0.038 0.000 1.181 57 A CA 3.079 55.157 52.037 0.068 0.000 0.623 57 A CB -0.810 18.215 19.000 0.042 0.000 0.818 57 A HN -0.557 7.611 8.150 0.031 0.000 0.443 58 D N -1.316 119.081 120.400 -0.005 0.000 2.092 58 D HA -0.323 4.303 4.640 -0.023 0.000 0.193 58 D C 2.701 178.953 176.300 -0.079 0.000 0.994 58 D CA 3.451 57.431 54.000 -0.034 0.000 0.828 58 D CB -0.195 40.583 40.800 -0.036 0.000 0.963 58 D HN -0.480 7.888 8.370 -0.003 0.000 0.450 59 K N -0.729 119.573 120.400 -0.163 0.000 1.965 59 K HA -0.302 3.852 4.320 -0.276 0.000 0.214 59 K C 2.056 178.543 176.600 -0.188 0.000 1.046 59 K CA 2.608 58.691 56.287 -0.339 0.000 0.944 59 K CB -0.165 31.783 32.500 -0.920 0.000 0.726 59 K HN -0.206 7.952 8.250 -0.153 0.000 0.441 60 F N 0.948 120.739 119.950 -0.265 0.000 2.063 60 F HA -0.455 4.032 4.527 -0.067 0.000 0.298 60 F C 1.676 177.444 175.800 -0.053 0.000 1.109 60 F CA 3.175 61.115 58.000 -0.099 0.000 1.212 60 F CB -0.182 38.792 39.000 -0.043 0.000 0.973 60 F HN 0.131 8.424 8.300 -0.011 0.000 0.480 61 K N -2.299 118.081 120.400 -0.033 0.000 2.218 61 K HA -0.401 3.816 4.320 -0.172 0.000 0.205 61 K C 2.687 179.212 176.600 -0.124 0.000 1.046 61 K CA 3.111 59.334 56.287 -0.106 0.000 0.933 61 K CB -0.571 31.910 32.500 -0.032 0.000 0.728 61 K HN 0.168 8.356 8.250 0.082 0.111 0.454 62 E N -0.875 119.264 120.200 -0.103 0.000 2.086 62 E HA -0.078 4.416 4.350 -0.074 -0.188 0.190 62 E C 2.477 179.032 176.600 -0.075 0.000 0.975 62 E CA 2.526 58.876 56.400 -0.083 0.000 0.813 62 E CB 0.395 30.053 29.700 -0.070 0.000 0.768 62 E HN -0.216 7.917 8.360 -0.095 0.170 0.457 63 I N 0.469 120.996 120.570 -0.071 0.000 2.099 63 I HA -0.678 3.531 4.170 0.065 0.000 0.239 63 I C 1.473 177.612 176.117 0.036 0.000 1.066 63 I CA 5.075 66.388 61.300 0.022 0.000 1.324 63 I CB -0.445 37.602 38.000 0.079 0.000 1.037 63 I HN 0.280 8.358 8.210 -0.096 0.074 0.401 64 N N -0.796 117.826 118.700 -0.130 0.000 2.021 64 N HA -0.495 4.277 4.740 0.053 0.000 0.198 64 N C 2.069 177.536 175.510 -0.073 0.000 1.041 64 N CA 4.104 57.087 53.050 -0.112 0.000 0.862 64 N CB -0.265 38.032 38.487 -0.317 0.000 1.048 64 N HN -0.010 8.174 8.380 -0.326 0.000 0.427 65 N N -0.158 118.479 118.700 -0.104 0.000 2.043 65 N HA -0.343 4.335 4.740 -0.104 0.000 0.193 65 N C 1.609 177.046 175.510 -0.123 0.000 1.037 65 N CA 3.097 56.084 53.050 -0.105 0.000 0.851 65 N CB -0.171 38.257 38.487 -0.099 0.000 1.027 65 N HN -0.719 7.584 8.380 -0.129 0.000 0.422 66 A N 1.101 123.860 122.820 -0.103 0.000 1.852 66 A HA -0.428 3.760 4.320 -0.220 0.000 0.217 66 A C 1.897 179.416 177.584 -0.107 0.000 1.215 66 A CA 3.108 55.071 52.037 -0.124 0.000 0.641 66 A CB -1.328 17.640 19.000 -0.052 0.000 0.838 66 A HN 0.274 8.376 8.150 -0.080 0.000 0.450 67 H N 0.217 119.213 119.070 -0.122 0.000 2.353 67 H HA -0.407 4.071 4.556 -0.131 0.000 0.298 67 H C 2.081 177.267 175.328 -0.236 0.000 1.103 67 H CA 3.598 59.531 56.048 -0.192 0.000 1.293 67 H CB 0.358 29.900 29.762 -0.367 0.000 1.372 67 H HN 0.113 8.465 8.280 0.119 0.000 0.501 68 A N -0.871 121.791 122.820 -0.262 0.000 1.940 68 A HA -0.219 3.891 4.320 -0.350 0.000 0.219 68 A C 3.105 180.530 177.584 -0.264 0.000 1.176 68 A CA 2.928 54.802 52.037 -0.272 0.000 0.631 68 A CB -0.674 18.241 19.000 -0.143 0.000 0.814 68 A HN 0.455 8.431 8.150 -0.105 0.111 0.446 69 I N -1.733 118.694 120.570 -0.239 0.000 2.406 69 I HA -0.397 3.667 4.170 -0.177 0.000 0.249 69 I C 1.920 177.904 176.117 -0.223 0.000 1.122 69 I CA 3.388 64.555 61.300 -0.223 0.000 1.431 69 I CB 0.286 38.118 38.000 -0.279 0.000 1.087 69 I HN -0.051 7.901 8.210 -0.226 0.123 0.424 70 L N -3.587 117.487 121.223 -0.249 0.000 2.313 70 L HA -0.160 4.105 4.340 -0.125 0.000 0.214 70 L C 1.097 177.841 176.870 -0.210 0.000 1.119 70 L CA 1.613 56.346 54.840 -0.179 0.000 0.809 70 L CB 0.110 42.105 42.059 -0.106 0.000 0.933 70 L HN -0.166 7.815 8.230 -0.270 0.087 0.449 71 T N -5.847 108.486 114.554 -0.368 0.000 3.473 71 T HA -0.042 4.146 4.350 -0.270 0.000 0.247 71 T C -0.738 173.838 174.700 -0.207 0.000 1.010 71 T CA 0.171 62.056 62.100 -0.358 0.000 0.940 71 T CB -0.277 68.218 68.868 -0.620 0.000 1.068 71 T HN -0.327 7.516 8.240 -0.456 0.123 0.604 72 D N 0.182 120.492 120.400 -0.150 0.000 2.891 72 D HA 0.061 4.649 4.640 -0.087 0.000 0.224 72 D C -0.787 175.471 176.300 -0.069 0.000 1.321 72 D CA -0.145 53.795 54.000 -0.100 0.000 0.929 72 D CB 2.712 43.453 40.800 -0.098 0.000 1.551 72 D HN -0.910 7.242 8.370 -0.150 0.128 0.574 73 A N 7.176 129.966 122.820 -0.051 0.000 1.851 73 A HA -0.269 4.031 4.320 -0.033 0.000 0.216 73 A C 1.495 179.056 177.584 -0.039 0.000 1.195 73 A CA 3.533 55.547 52.037 -0.038 0.000 0.622 73 A CB -0.450 18.532 19.000 -0.030 0.000 0.831 73 A HN 0.474 8.595 8.150 -0.050 0.000 0.444 74 T N 0.504 115.036 114.554 -0.036 0.000 2.594 74 T HA -0.514 3.884 4.350 -0.033 -0.068 0.266 74 T C 2.391 177.069 174.700 -0.035 0.000 1.070 74 T CA 4.630 66.711 62.100 -0.032 0.000 1.166 74 T CB -0.247 68.607 68.868 -0.023 0.000 0.862 74 T HN -0.047 8.172 8.240 -0.035 0.000 0.436 75 K N 0.050 120.431 120.400 -0.033 0.000 2.001 75 K HA -0.278 4.039 4.320 -0.004 0.000 0.208 75 K C 2.368 178.959 176.600 -0.015 0.000 1.048 75 K CA 3.037 59.311 56.287 -0.022 0.000 0.932 75 K CB -0.286 32.191 32.500 -0.038 0.000 0.715 75 K HN -0.832 7.617 8.250 -0.040 -0.223 0.437 76 R N -2.122 118.360 120.500 -0.031 0.000 2.153 76 R HA -0.444 3.898 4.340 0.003 0.000 0.252 76 R C 2.392 178.692 176.300 -0.000 0.000 1.158 76 R CA 3.392 59.488 56.100 -0.006 0.000 0.975 76 R CB -0.566 29.728 30.300 -0.011 0.000 0.871 76 R HN 0.393 8.531 8.270 -0.048 0.103 0.450 77 N N -2.129 116.543 118.700 -0.046 0.000 2.300 77 N HA -0.122 4.568 4.740 -0.083 0.000 0.179 77 N C 2.185 177.572 175.510 -0.206 0.000 1.016 77 N CA 2.354 55.342 53.050 -0.104 0.000 0.876 77 N CB -0.060 38.361 38.487 -0.111 0.000 0.979 77 N HN 0.010 8.345 8.380 -0.047 0.017 0.432 78 I N 0.598 121.065 120.570 -0.171 0.000 2.202 78 I HA -0.508 3.290 4.170 -0.619 0.000 0.242 78 I C 1.436 177.471 176.117 -0.138 0.000 1.091 78 I CA 3.957 65.108 61.300 -0.250 0.000 1.368 78 I CB 0.018 38.002 38.000 -0.027 0.000 1.058 78 I HN -0.066 7.970 8.210 -0.092 0.119 0.410 79 Y N -0.261 119.968 120.300 -0.119 0.000 2.421 79 Y HA -0.264 4.421 4.550 -0.026 -0.150 0.292 79 Y C 1.959 177.810 175.900 -0.082 0.000 1.136 79 Y CA 2.621 60.677 58.100 -0.074 0.000 1.255 79 Y CB 0.002 38.413 38.460 -0.081 0.000 0.991 79 Y HN 0.398 8.753 8.280 0.124 0.000 0.552 80 D N -1.009 119.369 120.400 -0.037 0.000 2.216 80 D HA -0.099 4.522 4.640 -0.031 0.000 0.208 80 D C 1.094 177.314 176.300 -0.134 0.000 0.960 80 D CA 2.091 56.056 54.000 -0.057 0.000 0.861 80 D CB 0.262 41.058 40.800 -0.006 0.000 0.985 80 D HN -0.609 7.596 8.370 -0.029 0.147 0.493 81 K N -1.382 118.858 120.400 -0.267 0.000 2.029 81 K HA -0.120 4.096 4.320 -0.174 0.000 0.205 81 K C 1.237 177.726 176.600 -0.185 0.000 1.042 81 K CA 2.266 58.351 56.287 -0.337 0.000 0.949 81 K CB 0.663 32.747 32.500 -0.693 0.000 0.740 81 K HN -0.111 7.842 8.250 -0.325 0.103 0.442 82 Y N -4.501 115.740 120.300 -0.100 0.000 2.217 82 Y HA -0.021 4.629 4.550 0.167 0.000 0.286 82 Y C 0.975 176.833 175.900 -0.070 0.000 1.117 82 Y CA 0.316 58.407 58.100 -0.014 0.000 1.113 82 Y CB 1.153 39.524 38.460 -0.148 0.000 1.053 82 Y HN -0.115 7.667 8.280 -0.663 0.101 0.501 83 G N -3.316 105.467 108.800 -0.028 0.000 2.250 83 G HA2 -0.157 3.403 3.960 -0.903 0.000 0.189 83 G HA3 -0.157 3.610 3.960 -0.322 0.000 0.189 83 G C -0.151 174.639 174.900 -0.183 0.000 1.298 83 G CA -0.242 44.620 45.100 -0.397 0.000 1.246 83 G HN -0.349 7.966 8.290 0.040 0.000 0.513 84 S N 1.957 117.593 115.700 -0.107 0.000 2.387 84 S HA -0.190 4.515 4.470 0.392 0.000 0.226 84 S C 1.901 176.612 174.600 0.185 0.000 1.026 84 S CA 3.234 61.543 58.200 0.181 0.000 0.972 84 S CB -0.141 63.152 63.200 0.155 0.000 0.814 84 S HN 0.353 8.541 8.310 -0.204 0.000 0.477 85 L N 1.543 122.857 121.223 0.152 0.000 1.994 85 L HA -0.213 4.269 4.340 0.236 0.000 0.208 85 L C 1.786 178.769 176.870 0.189 0.000 1.071 85 L CA 2.628 57.583 54.840 0.191 0.000 0.745 85 L CB -0.570 41.578 42.059 0.148 0.000 0.892 85 L HN -0.216 8.076 8.230 0.103 0.000 0.431 86 G N -2.462 106.464 108.800 0.211 0.000 2.513 86 G HA2 -0.465 3.484 3.960 -0.018 0.000 0.219 86 G HA3 -0.465 3.715 3.960 0.366 0.000 0.219 86 G C 1.324 176.310 174.900 0.144 0.000 1.160 86 G CA 2.205 47.407 45.100 0.171 0.000 0.767 86 G HN 0.129 8.569 8.290 0.249 0.000 0.571 87 L N 0.484 121.824 121.223 0.194 0.000 2.013 87 L HA -0.503 3.923 4.340 0.142 0.000 0.212 87 L C 1.773 178.754 176.870 0.185 0.000 1.073 87 L CA 2.572 57.516 54.840 0.174 0.000 0.753 87 L CB -0.521 41.651 42.059 0.188 0.000 0.890 87 L HN -0.756 7.606 8.230 0.226 0.004 0.432 88 Y N 0.263 120.613 120.300 0.083 0.000 2.014 88 Y HA -0.389 4.197 4.550 0.060 0.000 0.270 88 Y C 2.489 178.451 175.900 0.103 0.000 1.145 88 Y CA 1.851 59.994 58.100 0.071 0.000 1.106 88 Y CB -1.083 37.411 38.460 0.057 0.000 0.968 88 Y HN -0.863 7.528 8.280 0.305 0.072 0.484 89 V N 1.473 121.050 119.914 -0.561 0.000 2.250 89 V HA -0.667 3.082 4.120 -0.618 0.000 0.250 89 V C 1.747 177.840 176.094 -0.002 0.000 1.060 89 V CA 4.766 66.760 62.300 -0.509 0.000 1.030 89 V CB -0.550 30.873 31.823 -0.668 0.000 0.643 89 V HN -0.587 7.333 8.190 -0.449 0.000 0.445 90 A N -4.002 118.813 122.820 -0.008 0.000 2.186 90 A HA -0.326 4.179 4.320 0.093 -0.129 0.219 90 A C 1.952 179.589 177.584 0.089 0.000 1.159 90 A CA 2.578 54.656 52.037 0.068 0.000 0.680 90 A CB -0.996 18.045 19.000 0.069 0.000 0.787 90 A HN 0.058 8.177 8.150 -0.051 0.000 0.467 91 E N -2.446 117.815 120.200 0.102 0.000 2.015 91 E HA -0.268 4.128 4.350 0.077 0.000 0.191 91 E C 1.657 178.293 176.600 0.061 0.000 0.991 91 E CA 2.685 59.145 56.400 0.100 0.000 0.802 91 E CB -0.056 29.741 29.700 0.161 0.000 0.759 91 E HN 0.101 8.300 8.360 0.104 0.223 0.447 92 Q N -2.631 117.192 119.800 0.038 0.000 2.178 92 Q HA -0.115 4.189 4.340 -0.059 0.000 0.195 92 Q C 2.032 177.954 176.000 -0.131 0.000 0.960 92 Q CA 1.375 57.120 55.803 -0.097 0.000 0.843 92 Q CB 0.051 28.651 28.738 -0.229 0.000 0.927 92 Q HN -0.458 7.864 8.270 0.086 0.000 0.487 93 F N 0.870 120.812 119.950 -0.013 0.000 2.051 93 F HA -0.304 4.252 4.527 0.049 0.000 0.296 93 F C 1.046 176.864 175.800 0.029 0.000 1.122 93 F CA 2.479 60.492 58.000 0.023 0.000 1.201 93 F CB 0.638 39.658 39.000 0.033 0.000 0.978 93 F HN -0.430 7.887 8.300 0.028 0.000 0.472 94 G N -5.300 103.630 108.800 0.217 0.000 2.528 94 G HA2 -0.209 3.932 3.960 0.091 0.000 0.681 94 G HA3 -0.209 3.819 3.960 0.115 0.000 0.681 94 G C -0.998 173.968 174.900 0.110 0.000 1.340 94 G CA -0.635 44.541 45.100 0.126 0.000 0.855 94 G HN -0.889 7.467 8.290 0.236 0.076 0.649 95 E N 3.122 123.367 120.200 0.076 0.000 2.086 95 E HA -0.510 3.887 4.350 0.079 0.000 0.200 95 E C 0.871 177.512 176.600 0.069 0.000 1.012 95 E CA 3.629 60.070 56.400 0.068 0.000 0.812 95 E CB 0.164 29.891 29.700 0.045 0.000 0.743 95 E HN 0.540 8.939 8.360 0.064 0.000 0.453 96 E N -4.065 116.171 120.200 0.061 0.000 2.153 96 E HA -0.280 4.097 4.350 0.045 0.000 0.194 96 E C 1.586 178.226 176.600 0.067 0.000 0.988 96 E CA 2.369 58.801 56.400 0.054 0.000 0.811 96 E CB -0.968 28.758 29.700 0.043 0.000 0.746 96 E HN 0.382 8.776 8.360 0.058 0.000 0.466 97 N N 0.056 118.819 118.700 0.104 0.000 2.270 97 N HA -0.141 4.652 4.740 0.087 0.000 0.181 97 N C 1.797 177.416 175.510 0.181 0.000 1.016 97 N CA 2.596 55.733 53.050 0.146 0.000 0.870 97 N CB 0.206 38.855 38.487 0.270 0.000 0.979 97 N HN -0.654 7.662 8.380 0.113 0.131 0.431 98 V N -0.882 119.100 119.914 0.114 0.000 3.241 98 V HA -0.357 3.811 4.120 0.081 0.000 0.269 98 V C 0.715 176.799 176.094 -0.017 0.000 1.151 98 V CA 2.423 64.722 62.300 -0.001 0.000 1.158 98 V CB -0.798 30.914 31.823 -0.184 0.000 0.764 98 V HN 0.144 8.265 8.190 0.095 0.126 0.508 99 N N -0.405 118.326 118.700 0.051 0.000 2.083 99 N HA -0.231 4.554 4.740 0.074 0.000 0.190 99 N C 1.605 177.155 175.510 0.068 0.000 1.047 99 N CA 3.578 56.664 53.050 0.061 0.000 0.845 99 N CB 0.080 38.596 38.487 0.048 0.000 1.025 99 N HN -0.735 7.483 8.380 0.063 0.200 0.428 100 T N 0.847 115.405 114.554 0.006 0.000 2.759 100 T HA -0.304 4.027 4.350 -0.033 0.000 0.269 100 T C 2.113 176.771 174.700 -0.071 0.000 1.042 100 T CA 3.729 65.790 62.100 -0.064 0.000 1.140 100 T CB -0.480 68.292 68.868 -0.161 0.000 0.864 100 T HN -0.310 7.927 8.240 -0.004 0.000 0.455 101 Y N -0.021 120.253 120.300 -0.043 0.000 2.097 101 Y HA -0.396 4.077 4.550 -0.128 0.000 0.282 101 Y C 1.145 177.033 175.900 -0.020 0.000 1.152 101 Y CA 3.715 61.771 58.100 -0.073 0.000 1.136 101 Y CB -0.290 38.096 38.460 -0.123 0.000 0.975 101 Y HN -0.794 7.500 8.280 0.047 0.014 0.498 102 F N -5.499 114.418 119.950 -0.054 0.000 2.074 102 F HA -0.278 4.193 4.527 -0.095 0.000 0.290 102 F C 1.685 177.465 175.800 -0.034 0.000 1.118 102 F CA 2.126 60.073 58.000 -0.088 0.000 1.199 102 F CB 0.014 38.923 39.000 -0.151 0.000 1.012 102 F HN -0.970 7.627 8.300 0.495 0.000 0.472 103 V N -2.993 117.040 119.914 0.197 0.000 2.409 103 V HA -0.444 3.744 4.120 0.114 0.000 0.261 103 V C 0.242 176.361 176.094 0.041 0.000 1.099 103 V CA 2.863 65.223 62.300 0.100 0.000 1.100 103 V CB 0.250 32.112 31.823 0.064 0.000 0.677 103 V HN 0.042 8.372 8.190 0.233 0.000 0.460 104 S N -0.447 115.261 115.700 0.014 0.000 2.464 104 S HA 0.116 4.575 4.470 -0.019 0.000 0.313 104 S C -0.769 173.805 174.600 -0.043 0.000 1.078 104 S CA 0.255 58.440 58.200 -0.024 0.000 1.096 104 S CB -0.603 62.566 63.200 -0.052 0.000 1.032 104 S HN -0.734 7.556 8.310 0.028 0.037 0.498 105 G N 4.825 113.602 108.800 -0.039 0.000 2.846 105 G HA2 0.372 4.287 3.960 -0.074 0.000 0.299 105 G HA3 0.372 4.286 3.960 -0.076 0.000 0.299 105 G C -2.377 172.497 174.900 -0.043 0.000 1.242 105 G CA 0.189 45.253 45.100 -0.060 0.000 0.800 105 G HN -0.839 7.438 8.290 -0.023 0.000 0.538 106 P HA 0.029 4.431 4.420 -0.030 0.000 0.239 106 P C -0.647 176.641 177.300 -0.020 0.000 1.184 106 P CA 0.635 63.715 63.100 -0.032 0.000 0.760 106 P CB 0.335 32.013 31.700 -0.036 0.000 0.884 107 S N 0.262 115.952 115.700 -0.016 0.000 2.690 107 S HA 0.283 4.751 4.470 -0.004 0.000 0.291 107 S C -1.254 173.345 174.600 -0.002 0.000 1.138 107 S CA -0.183 58.014 58.200 -0.004 0.000 1.013 107 S CB 1.477 64.681 63.200 0.007 0.000 1.053 107 S HN -0.465 7.723 8.310 -0.020 0.110 0.539 108 S N 0.035 115.735 115.700 0.001 0.000 2.547 108 S HA 0.056 4.527 4.470 0.001 0.000 0.270 108 S C 0.474 175.076 174.600 0.003 0.000 1.150 108 S CA -0.018 58.182 58.200 0.001 0.000 0.850 108 S CB 1.116 64.314 63.200 -0.003 0.000 1.118 108 S HN 0.040 8.351 8.310 0.003 0.000 0.461 109 G N 0.000 108.802 108.800 0.004 0.000 5.446 109 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 109 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 109 G CA 0.000 45.103 45.100 0.005 0.000 0.502 109 G HN 0.000 8.292 8.290 0.003 0.000 0.925