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 2gvb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE HPVLVKITLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPAK 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 4.493 4.480 0.022 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 6.913 127.521 120.570 0.064 0.000 2.352 2 I HA -0.001 4.209 4.170 0.067 0.000 0.303 2 I C -0.413 175.751 176.117 0.078 0.000 1.194 2 I CA -0.252 61.095 61.300 0.078 0.000 1.518 2 I CB -1.617 36.452 38.000 0.115 0.000 1.489 2 I HN 0.533 8.784 8.210 0.069 0.000 0.702 3 K N 5.873 126.313 120.400 0.067 0.000 2.159 3 K HA 0.579 5.160 4.320 0.081 -0.213 0.242 3 K C -0.417 176.246 176.600 0.104 0.000 1.043 3 K CA 0.596 56.930 56.287 0.078 0.000 0.856 3 K CB 1.230 33.765 32.500 0.059 0.000 1.072 3 K HN 0.036 8.292 8.250 0.055 0.027 0.514 4 V N -3.322 116.674 119.914 0.136 0.000 2.934 4 V HA 0.120 4.496 4.120 0.137 -0.174 0.256 4 V C -2.910 173.315 176.094 0.219 0.000 1.791 4 V CA -0.415 61.978 62.300 0.155 0.000 0.927 4 V CB 3.267 35.159 31.823 0.116 0.000 1.354 4 V HN -0.178 8.094 8.190 0.136 0.000 0.455 5 E N 6.124 126.449 120.200 0.209 0.000 2.182 5 E HA 0.384 5.077 4.350 0.309 -0.158 0.258 5 E C -0.886 175.848 176.600 0.223 0.000 0.879 5 E CA -1.807 54.730 56.400 0.228 0.000 0.754 5 E CB 2.486 32.265 29.700 0.132 0.000 1.162 5 E HN 0.505 8.877 8.360 0.215 0.117 0.419 6 I N 7.473 128.147 120.570 0.173 0.000 2.471 6 I HA -0.103 4.091 4.170 0.041 0.000 0.294 6 I C -0.698 175.516 176.117 0.161 0.000 1.123 6 I CA 0.349 61.684 61.300 0.059 0.000 1.336 6 I CB -0.391 37.517 38.000 -0.153 0.000 1.430 6 I HN 0.038 8.446 8.210 0.330 0.000 0.533 7 K N 9.222 129.772 120.400 0.249 0.000 2.370 7 K HA -0.172 4.201 4.320 0.087 0.000 0.263 7 K C -0.464 176.205 176.600 0.115 0.000 0.983 7 K CA 0.922 57.309 56.287 0.167 0.000 0.873 7 K CB -1.255 31.403 32.500 0.263 0.000 0.979 7 K HN -0.402 8.110 8.250 0.437 0.000 0.529 8 P HA -0.026 4.434 4.420 0.066 0.000 0.222 8 P C 0.714 178.046 177.300 0.053 0.000 1.153 8 P CA 2.154 65.290 63.100 0.059 0.000 0.798 8 P CB 0.449 32.171 31.700 0.038 0.000 0.796 9 S N -3.124 112.614 115.700 0.063 0.000 2.575 9 S HA -0.040 4.449 4.470 0.031 0.000 0.215 9 S C -0.173 174.457 174.600 0.050 0.000 0.966 9 S CA 0.348 58.577 58.200 0.050 0.000 0.911 9 S CB -0.201 63.032 63.200 0.055 0.000 0.780 9 S HN -0.117 8.209 8.310 0.079 0.031 0.514 10 Q N -0.625 119.216 119.800 0.068 0.000 2.211 10 Q HA 0.223 4.581 4.340 0.031 0.000 0.301 10 Q C -1.253 174.781 176.000 0.055 0.000 0.884 10 Q CA -1.423 54.410 55.803 0.049 0.000 1.115 10 Q CB -0.397 28.368 28.738 0.045 0.000 1.217 10 Q HN -0.702 7.419 8.270 0.087 0.201 0.451 11 A N -1.496 121.354 122.820 0.050 0.000 2.423 11 A HA 0.317 4.908 4.320 0.104 -0.209 0.246 11 A C -1.121 176.479 177.584 0.028 0.000 1.278 11 A CA -0.588 51.489 52.037 0.067 0.000 0.903 11 A CB 0.937 19.975 19.000 0.064 0.000 0.997 11 A HN -0.411 7.695 8.150 0.035 0.065 0.510 12 Q N -2.441 117.346 119.800 -0.022 0.000 2.331 12 Q HA 0.283 4.478 4.340 -0.241 0.000 0.272 12 Q C -1.396 174.507 176.000 -0.162 0.000 1.062 12 Q CA -1.944 53.744 55.803 -0.192 0.000 0.806 12 Q CB 4.025 32.613 28.738 -0.250 0.000 1.312 12 Q HN -0.422 7.776 8.270 -0.002 0.071 0.431 13 F N 0.883 120.861 119.950 0.046 0.000 2.362 13 F HA 0.811 5.523 4.527 0.057 -0.151 0.311 13 F C -0.117 175.705 175.800 0.037 0.000 1.161 13 F CA -2.165 55.865 58.000 0.050 0.000 1.085 13 F CB 1.112 40.145 39.000 0.054 0.000 1.311 13 F HN 0.132 7.840 8.300 -0.988 0.000 0.524 14 T N 1.326 116.079 114.554 0.331 0.000 2.903 14 T HA 0.290 4.732 4.350 0.152 0.000 0.299 14 T C -1.137 173.711 174.700 0.247 0.000 1.093 14 T CA -0.732 61.493 62.100 0.207 0.000 1.002 14 T CB 3.594 72.516 68.868 0.089 0.000 1.127 14 T HN 0.599 9.021 8.240 0.359 0.033 0.488 15 T N 6.209 120.878 114.554 0.192 0.000 2.723 15 T HA 0.431 5.095 4.350 0.163 -0.217 0.297 15 T C -0.100 174.656 174.700 0.093 0.000 0.925 15 T CA 0.112 62.300 62.100 0.148 0.000 1.030 15 T CB -0.225 68.720 68.868 0.128 0.000 0.905 15 T HN 0.297 8.633 8.240 0.161 0.000 0.502 16 R N 6.478 127.028 120.500 0.082 0.000 2.750 16 R HA 0.339 4.695 4.340 0.027 0.000 0.281 16 R C -0.624 175.672 176.300 -0.008 0.000 0.972 16 R CA -2.287 53.834 56.100 0.034 0.000 0.912 16 R CB 3.839 34.157 30.300 0.031 0.000 1.187 16 R HN -0.271 8.064 8.270 0.107 0.000 0.464 17 S N 1.320 116.993 115.700 -0.044 0.000 2.714 17 S HA -0.230 4.178 4.470 -0.102 0.000 0.318 17 S C 0.004 174.459 174.600 -0.242 0.000 1.219 17 S CA 0.963 59.095 58.200 -0.114 0.000 1.175 17 S CB 0.012 63.158 63.200 -0.090 0.000 0.961 17 S HN 0.447 8.740 8.310 -0.028 0.000 0.518 18 G N 5.637 114.140 108.800 -0.495 0.000 2.491 18 G HA2 0.412 4.049 3.960 -0.538 0.000 0.327 18 G HA3 0.412 3.456 3.960 -1.510 0.010 0.327 18 G C -2.483 171.569 174.900 -1.413 0.000 1.189 18 G CA -1.398 43.077 45.100 -1.043 0.000 0.956 18 G HN 0.953 8.875 8.290 -0.418 0.118 0.491 19 V N -0.589 118.706 119.914 -1.032 0.000 2.524 19 V HA 0.387 4.451 4.120 -0.385 -0.175 0.297 19 V C -0.294 175.875 176.094 0.127 0.000 1.035 19 V CA -1.769 60.294 62.300 -0.394 0.000 0.867 19 V CB 2.153 33.874 31.823 -0.170 0.000 1.004 19 V HN -0.027 7.747 8.190 -0.694 0.000 0.426 20 S N 9.314 125.291 115.700 0.462 0.000 2.444 20 S HA -0.290 4.468 4.470 0.481 0.000 0.225 20 S C 0.177 174.889 174.600 0.186 0.000 1.042 20 S CA 3.244 61.677 58.200 0.389 0.000 1.132 20 S CB 0.431 63.765 63.200 0.222 0.000 1.099 20 S HN -0.003 8.597 8.310 0.483 0.000 0.417 21 R N -1.143 119.424 120.500 0.112 0.000 2.583 21 R HA 0.135 4.513 4.340 0.063 0.000 0.282 21 R C -1.571 174.755 176.300 0.042 0.000 1.288 21 R CA 0.081 56.221 56.100 0.066 0.000 1.415 21 R CB -0.193 30.139 30.300 0.053 0.000 1.331 21 R HN 0.135 8.471 8.270 0.110 0.000 0.719 22 Q N -3.392 116.427 119.800 0.033 0.000 2.493 22 Q HA -0.241 4.102 4.340 0.005 0.000 0.260 22 Q C -0.528 175.484 176.000 0.020 0.000 0.905 22 Q CA 0.975 56.788 55.803 0.016 0.000 1.140 22 Q CB -1.259 27.487 28.738 0.013 0.000 1.435 22 Q HN 0.323 8.614 8.270 0.035 0.000 0.581 23 G N -0.891 107.929 108.800 0.034 0.000 2.763 23 G HA2 -0.020 3.955 3.960 0.024 0.000 0.205 23 G HA3 -0.020 3.964 3.960 0.040 0.000 0.205 23 G C -0.880 174.040 174.900 0.033 0.000 1.137 23 G CA 0.751 45.871 45.100 0.033 0.000 0.839 23 G HN -0.132 8.150 8.290 0.048 0.037 0.596 24 K N -0.805 119.624 120.400 0.048 0.000 2.546 24 K HA 0.288 4.620 4.320 0.020 0.000 0.264 24 K C -3.069 173.551 176.600 0.033 0.000 0.937 24 K CA -2.870 53.441 56.287 0.040 0.000 0.833 24 K CB 1.542 34.076 32.500 0.056 0.000 1.378 24 K HN -0.577 7.714 8.250 0.069 0.000 0.432 25 P HA 0.383 4.837 4.420 -0.193 -0.150 0.281 25 P C -1.560 175.717 177.300 -0.038 0.000 1.286 25 P CA -0.563 62.481 63.100 -0.094 0.000 0.772 25 P CB -0.068 31.587 31.700 -0.074 0.000 0.862 26 Y N 2.037 122.337 120.300 0.001 0.000 2.409 26 Y HA 0.364 4.914 4.550 -0.001 0.000 0.339 26 Y C -1.421 174.480 175.900 0.001 0.000 1.033 26 Y CA -2.874 55.225 58.100 -0.001 0.000 1.094 26 Y CB 1.726 40.184 38.460 -0.004 0.000 1.210 26 Y HN 0.832 8.606 8.280 -0.629 0.128 0.456 27 S N 4.668 120.512 115.700 0.239 0.000 3.489 27 S HA 0.110 4.815 4.470 0.093 -0.179 0.227 27 S C -0.972 173.766 174.600 0.230 0.000 1.360 27 S CA -0.765 57.533 58.200 0.164 0.000 0.934 27 S CB -0.847 62.405 63.200 0.087 0.000 1.410 27 S HN 0.270 8.705 8.310 0.209 0.000 0.483 28 L N 3.074 124.526 121.223 0.381 0.000 2.448 28 L HA 0.143 4.528 4.340 0.074 0.000 0.258 28 L C -1.554 175.388 176.870 0.120 0.000 1.104 28 L CA -0.653 54.299 54.840 0.187 0.000 0.800 28 L CB 2.726 44.865 42.059 0.132 0.000 1.241 28 L HN -0.679 7.899 8.230 0.581 0.000 0.472 29 N N -0.875 117.820 118.700 -0.009 0.000 2.419 29 N HA 0.244 5.312 4.740 0.180 -0.219 0.264 29 N C -0.984 174.578 175.510 0.087 0.000 1.031 29 N CA -1.675 51.382 53.050 0.011 0.000 0.951 29 N CB 0.137 38.293 38.487 -0.551 0.000 1.101 29 N HN -0.060 8.259 8.380 -0.101 0.000 0.488 30 E N 2.824 123.142 120.200 0.197 0.000 2.222 30 E HA 0.590 5.131 4.350 0.154 -0.099 0.267 30 E C -1.366 175.368 176.600 0.224 0.000 0.963 30 E CA -0.738 55.767 56.400 0.175 0.000 0.837 30 E CB 4.040 33.816 29.700 0.128 0.000 1.183 30 E HN 0.664 9.059 8.360 0.227 0.101 0.403 31 Q N -0.326 119.585 119.800 0.184 0.000 3.093 31 Q HA 0.389 4.822 4.340 0.156 0.000 0.330 31 Q C -2.078 173.936 176.000 0.024 0.000 0.947 31 Q CA -1.920 53.981 55.803 0.163 0.000 0.801 31 Q CB 4.890 33.812 28.738 0.306 0.000 1.470 31 Q HN 0.914 9.147 8.270 0.150 0.126 0.498 32 L N -3.534 117.668 121.223 -0.036 0.000 2.277 32 L HA 0.789 5.182 4.340 -0.159 -0.147 0.254 32 L C -1.371 175.360 176.870 -0.231 0.000 1.044 32 L CA -1.070 53.683 54.840 -0.145 0.000 0.842 32 L CB 4.241 46.219 42.059 -0.135 0.000 1.422 32 L HN 0.167 8.403 8.230 0.009 0.000 0.422 33 C N -6.860 112.256 119.300 -0.307 0.000 3.275 33 C HA 0.294 4.644 4.460 -0.183 0.000 0.340 33 C C -2.593 172.209 174.990 -0.313 0.000 1.366 33 C CA -1.415 57.435 59.018 -0.280 0.000 1.227 33 C CB 2.946 30.462 27.740 -0.374 0.000 1.512 33 C HN 0.392 8.410 8.230 -0.352 0.000 0.461 34 Y N -0.160 120.098 120.300 -0.071 0.000 2.575 34 Y HA 0.331 5.021 4.550 -0.022 -0.152 0.326 34 Y C -0.388 175.509 175.900 -0.005 0.000 0.979 34 Y CA -0.958 57.128 58.100 -0.023 0.000 1.286 34 Y CB 0.769 39.229 38.460 -0.000 0.000 1.093 34 Y HN -0.359 7.891 8.280 0.115 0.099 0.501 35 V N 5.688 125.656 119.914 0.089 0.000 2.348 35 V HA 0.037 4.346 4.120 0.096 -0.132 0.270 35 V C -0.093 176.058 176.094 0.096 0.000 1.037 35 V CA -1.893 60.454 62.300 0.080 0.000 0.872 35 V CB -0.553 31.290 31.823 0.032 0.000 1.002 35 V HN 0.153 8.350 8.190 0.011 0.000 0.464 36 D N 8.716 129.175 120.400 0.099 0.000 2.144 36 D HA -0.176 4.789 4.640 0.112 -0.258 0.199 36 D C 1.506 177.848 176.300 0.070 0.000 0.984 36 D CA 3.083 57.137 54.000 0.090 0.000 0.834 36 D CB 0.504 41.344 40.800 0.068 0.000 0.955 36 D HN 0.544 8.974 8.370 0.099 0.000 0.465 37 L N -3.387 117.872 121.223 0.059 0.000 4.111 37 L HA -0.375 3.993 4.340 0.047 0.000 0.428 37 L C -0.246 176.648 176.870 0.041 0.000 1.149 37 L CA 1.246 56.114 54.840 0.046 0.000 0.981 37 L CB -0.506 41.575 42.059 0.036 0.000 1.914 37 L HN -0.207 8.049 8.230 0.064 0.012 1.016 38 G N -4.938 103.889 108.800 0.045 0.000 2.141 38 G HA2 -0.347 3.636 3.960 0.038 0.000 0.242 38 G HA3 -0.347 3.633 3.960 0.033 0.000 0.242 38 G C -0.201 174.728 174.900 0.049 0.000 0.982 38 G CA -0.137 44.988 45.100 0.040 0.000 0.662 38 G HN -0.239 8.024 8.290 0.050 0.057 0.527 39 N N 0.443 119.182 118.700 0.064 0.000 2.314 39 N HA 0.096 4.873 4.740 0.062 0.000 0.200 39 N C 0.152 175.746 175.510 0.140 0.000 1.135 39 N CA -0.816 52.282 53.050 0.080 0.000 0.835 39 N CB 0.656 39.188 38.487 0.075 0.000 0.989 39 N HN 0.426 8.640 8.380 0.066 0.206 0.478 40 E N -4.461 115.810 120.200 0.120 0.000 4.724 40 E HA -0.386 3.996 4.350 0.054 0.000 0.169 40 E C -0.274 176.378 176.600 0.087 0.000 1.223 40 E CA 2.986 59.464 56.400 0.130 0.000 2.386 40 E CB -1.029 28.816 29.700 0.241 0.000 1.790 40 E HN 0.704 9.019 8.360 0.081 0.094 0.449 41 H N -1.103 117.981 119.070 0.023 0.000 2.508 41 H HA 0.350 4.911 4.556 0.010 0.000 0.344 41 H C -2.164 173.198 175.328 0.056 0.000 1.192 41 H CA -1.960 54.103 56.048 0.025 0.000 1.290 41 H CB 0.452 30.230 29.762 0.026 0.000 1.571 41 H HN 0.078 8.504 8.280 0.421 0.107 0.555 42 P HA 0.009 4.678 4.420 0.198 -0.130 0.280 42 P C -1.518 176.023 177.300 0.401 0.000 1.244 42 P CA -0.515 62.726 63.100 0.235 0.000 0.784 42 P CB 0.753 32.501 31.700 0.079 0.000 0.913 43 V N -0.517 119.583 119.914 0.310 0.000 2.357 43 V HA 0.185 4.419 4.120 0.191 0.000 0.284 43 V C -1.349 174.685 176.094 -0.100 0.000 1.018 43 V CA -2.914 59.477 62.300 0.152 0.000 0.841 43 V CB 1.361 33.219 31.823 0.058 0.000 0.991 43 V HN -0.108 8.174 8.190 0.240 0.052 0.437 44 L N 8.566 129.557 121.223 -0.386 0.000 2.600 44 L HA 0.405 4.127 4.340 -1.465 -0.261 0.278 44 L C -0.831 175.799 176.870 -0.401 0.000 1.139 44 L CA 0.302 54.593 54.840 -0.914 0.000 0.933 44 L CB -0.784 40.760 42.059 -0.859 0.000 1.266 44 L HN 0.277 8.450 8.230 -0.096 0.000 0.471 45 V N 7.750 127.464 119.914 -0.333 0.000 2.881 45 V HA 0.279 4.305 4.120 -0.156 0.000 0.316 45 V C -1.392 174.589 176.094 -0.189 0.000 1.070 45 V CA -3.440 58.744 62.300 -0.194 0.000 0.976 45 V CB 4.089 35.830 31.823 -0.137 0.000 1.038 45 V HN 1.045 8.888 8.190 -0.390 0.113 0.446 46 K N 1.622 121.947 120.400 -0.126 0.000 2.117 46 K HA 0.311 4.693 4.320 -0.105 -0.125 0.240 46 K C -0.538 176.000 176.600 -0.103 0.000 1.031 46 K CA -0.009 56.221 56.287 -0.096 0.000 0.909 46 K CB 1.203 33.675 32.500 -0.046 0.000 1.097 46 K HN 0.077 8.267 8.250 -0.100 0.000 0.492 47 I N -2.586 117.946 120.570 -0.063 0.000 2.908 47 I HA 0.192 4.331 4.170 -0.051 0.000 0.300 47 I C -2.580 173.586 176.117 0.083 0.000 1.385 47 I CA -0.628 60.638 61.300 -0.056 0.000 1.004 47 I CB 4.458 42.280 38.000 -0.296 0.000 1.309 47 I HN 0.419 8.615 8.210 -0.022 0.000 0.449 48 T N 6.992 121.624 114.554 0.129 0.000 2.909 48 T HA 0.208 4.629 4.350 0.118 0.000 0.286 48 T C -1.357 173.442 174.700 0.165 0.000 1.002 48 T CA -0.714 61.464 62.100 0.129 0.000 1.074 48 T CB 0.803 69.717 68.868 0.076 0.000 0.984 48 T HN 0.267 8.577 8.240 0.116 0.000 0.495 49 L N 4.329 125.579 121.223 0.045 0.000 2.316 49 L HA 0.245 4.545 4.340 -0.066 0.000 0.280 49 L C -1.847 174.886 176.870 -0.229 0.000 1.006 49 L CA -1.947 52.829 54.840 -0.107 0.000 0.836 49 L CB 2.199 44.120 42.059 -0.230 0.000 1.221 49 L HN 0.910 9.079 8.230 0.026 0.077 0.418 50 D N 5.950 126.230 120.400 -0.200 0.000 2.478 50 D HA -0.231 4.309 4.640 -0.166 0.000 0.234 50 D C -0.338 175.810 176.300 -0.254 0.000 1.154 50 D CA 1.831 55.717 54.000 -0.192 0.000 0.874 50 D CB 0.993 41.703 40.800 -0.150 0.000 1.198 50 D HN 0.136 8.404 8.370 -0.171 0.000 0.455 51 E N 2.271 122.350 120.200 -0.201 0.000 2.406 51 E HA -0.467 3.876 4.350 -0.244 -0.140 0.258 51 E C 0.984 177.485 176.600 -0.164 0.000 1.043 51 E CA 2.167 58.454 56.400 -0.190 0.000 0.929 51 E CB -0.300 29.327 29.700 -0.121 0.000 0.969 51 E HN 0.334 8.593 8.360 -0.169 0.000 0.462 52 G N 4.940 113.630 108.800 -0.185 0.000 2.234 52 G HA2 -0.436 3.491 3.960 -0.056 0.000 0.235 52 G HA3 -0.436 3.478 3.960 -0.076 0.000 0.235 52 G C -0.366 174.468 174.900 -0.109 0.000 0.997 52 G CA -0.329 44.710 45.100 -0.102 0.000 0.623 52 G HN 0.268 8.402 8.290 -0.260 0.000 0.514 53 Q N 1.860 121.549 119.800 -0.186 0.000 2.327 53 Q HA 0.187 4.468 4.340 -0.099 0.000 0.254 53 Q C -2.093 173.842 176.000 -0.108 0.000 0.952 53 Q CA -2.492 53.217 55.803 -0.156 0.000 0.884 53 Q CB 0.758 29.375 28.738 -0.202 0.000 1.224 53 Q HN -0.404 7.508 8.270 -0.240 0.214 0.422 54 P HA 0.066 4.674 4.420 0.314 0.000 0.282 54 P C -1.710 175.670 177.300 0.134 0.000 1.274 54 P CA -0.491 62.694 63.100 0.143 0.000 0.770 54 P CB 0.573 32.318 31.700 0.074 0.000 0.867 55 A N 4.234 127.308 122.820 0.424 0.000 2.613 55 A HA -0.251 4.284 4.320 0.359 0.000 0.230 55 A C -0.699 176.959 177.584 0.123 0.000 1.051 55 A CA 0.465 52.721 52.037 0.364 0.000 0.754 55 A CB 0.585 19.797 19.000 0.353 0.000 0.979 55 A HN 0.049 8.641 8.150 0.736 0.000 0.510 56 Y N 1.724 122.087 120.300 0.105 0.000 2.857 56 Y HA -0.324 4.336 4.550 0.184 0.000 0.381 56 Y C 0.167 176.134 175.900 0.112 0.000 1.369 56 Y CA 0.924 59.054 58.100 0.051 0.000 1.801 56 Y CB -2.048 36.228 38.460 -0.307 0.000 1.271 56 Y HN 0.015 8.495 8.280 0.334 0.000 0.493 57 A N 5.574 128.572 122.820 0.297 0.000 2.532 57 A HA -0.115 4.304 4.320 0.164 0.000 0.248 57 A C -1.728 176.036 177.584 0.299 0.000 1.118 57 A CA -0.677 51.504 52.037 0.239 0.000 0.805 57 A CB -0.670 18.445 19.000 0.192 0.000 1.068 57 A HN -0.055 8.253 8.150 0.263 0.000 0.518 58 P HA 0.231 4.958 4.420 0.203 -0.185 0.280 58 P C -0.883 176.553 177.300 0.227 0.000 1.300 58 P CA -0.308 62.910 63.100 0.197 0.000 0.785 58 P CB -0.379 31.391 31.700 0.116 0.000 0.874 59 G N 0.951 109.948 108.800 0.329 0.000 2.342 59 G HA2 -0.024 4.016 3.960 0.133 0.000 0.297 59 G HA3 -0.024 4.016 3.960 0.133 0.000 0.297 59 G C -2.704 172.367 174.900 0.285 0.000 1.313 59 G CA -0.207 45.023 45.100 0.216 0.000 0.830 59 G HN -0.573 7.965 8.290 0.412 0.000 0.506 60 L N -0.398 120.879 121.223 0.089 0.000 2.472 60 L HA 0.375 4.933 4.340 0.212 -0.091 0.260 60 L C 0.158 177.028 176.870 -0.001 0.000 1.209 60 L CA 1.121 56.027 54.840 0.111 0.000 0.817 60 L CB 1.677 43.745 42.059 0.016 0.000 1.106 60 L HN 0.194 8.431 8.230 0.011 0.000 0.479 61 Y N -0.787 119.545 120.300 0.053 0.000 2.625 61 Y HA 0.403 5.064 4.550 0.071 -0.068 0.338 61 Y C -1.667 174.257 175.900 0.039 0.000 1.123 61 Y CA -0.640 57.496 58.100 0.059 0.000 1.046 61 Y CB 5.265 43.764 38.460 0.064 0.000 1.299 61 Y HN 1.064 9.419 8.280 0.243 0.071 0.464 62 T N -1.099 113.566 114.554 0.185 0.000 3.143 62 T HA 0.538 5.129 4.350 0.105 -0.178 0.312 62 T C 0.155 174.926 174.700 0.119 0.000 0.986 62 T CA -1.375 60.785 62.100 0.101 0.000 1.024 62 T CB 1.775 70.648 68.868 0.009 0.000 1.030 62 T HN 1.177 9.427 8.240 0.235 0.131 0.448 63 V N 4.956 124.949 119.914 0.131 0.000 3.524 63 V HA -0.267 3.961 4.120 0.181 0.000 0.303 63 V C -0.611 175.547 176.094 0.106 0.000 1.130 63 V CA 0.889 63.287 62.300 0.163 0.000 1.225 63 V CB 0.412 32.369 31.823 0.225 0.000 1.056 63 V HN 0.396 8.661 8.190 0.124 0.000 0.495 64 H N 1.416 120.469 119.070 -0.028 0.000 2.689 64 H HA 0.320 4.769 4.556 -0.179 0.000 0.346 64 H C -0.165 174.721 175.328 -0.736 0.000 1.037 64 H CA -1.276 54.639 56.048 -0.221 0.000 1.234 64 H CB 2.306 32.000 29.762 -0.112 0.000 1.572 64 H HN 0.097 8.484 8.280 0.178 0.000 0.524 65 L N 3.103 123.918 121.223 -0.680 0.000 2.622 65 L HA 0.134 1.222 4.340 -5.421 0.000 0.233 65 L C 1.042 177.429 176.870 -0.806 0.000 1.156 65 L CA 1.255 54.934 54.840 -1.936 0.000 0.866 65 L CB -0.346 41.246 42.059 -0.778 0.000 0.980 65 L HN 0.517 8.628 8.230 -0.197 0.000 0.448 66 S N 1.173 116.589 115.700 -0.473 0.000 2.465 66 S HA -0.279 4.017 4.470 -0.290 0.000 0.241 66 S C 1.015 175.475 174.600 -0.235 0.000 1.000 66 S CA 2.492 60.445 58.200 -0.412 0.000 0.964 66 S CB -0.195 62.590 63.200 -0.693 0.000 0.763 66 S HN -0.139 7.889 8.310 -0.311 0.095 0.512 67 S N 0.456 116.026 115.700 -0.217 0.000 2.517 67 S HA 0.098 4.583 4.470 0.025 0.000 0.214 67 S C -0.648 174.143 174.600 0.317 0.000 0.991 67 S CA 0.954 59.189 58.200 0.058 0.000 0.906 67 S CB 1.345 64.633 63.200 0.147 0.000 0.789 67 S HN -0.635 7.364 8.310 -0.425 0.055 0.513 68 F N 1.934 121.902 119.950 0.030 0.000 2.406 68 F HA -0.056 4.601 4.527 0.028 -0.113 0.327 68 F C 0.088 175.903 175.800 0.024 0.000 1.153 68 F CA -1.614 56.405 58.000 0.032 0.000 1.218 68 F CB 0.225 39.251 39.000 0.044 0.000 1.215 68 F HN -0.209 7.766 8.300 -0.174 0.220 0.570 69 K N -1.692 118.844 120.400 0.226 0.000 2.548 69 K HA 0.317 4.710 4.320 0.121 0.000 0.282 69 K C -2.099 174.561 176.600 0.100 0.000 1.006 69 K CA -1.548 54.816 56.287 0.129 0.000 0.892 69 K CB 3.677 36.233 32.500 0.093 0.000 1.499 69 K HN 0.017 8.388 8.250 0.201 0.000 0.433 70 V N 0.013 119.974 119.914 0.079 0.000 2.364 70 V HA 0.098 4.261 4.120 0.071 0.000 0.272 70 V C 0.694 176.828 176.094 0.067 0.000 1.036 70 V CA -1.456 60.886 62.300 0.069 0.000 0.880 70 V CB -0.617 31.242 31.823 0.059 0.000 0.991 70 V HN 0.151 8.383 8.190 0.071 0.000 0.460 71 G N 5.015 113.863 108.800 0.081 0.000 2.616 71 G HA2 0.211 4.222 3.960 0.085 0.000 0.268 71 G HA3 0.211 4.250 3.960 0.131 0.000 0.268 71 G C 0.654 175.615 174.900 0.100 0.000 1.213 71 G CA -1.282 43.880 45.100 0.102 0.000 0.926 71 G HN -0.517 7.821 8.290 0.080 0.000 0.523 72 Q N -0.554 119.301 119.800 0.091 0.000 2.482 72 Q HA -0.141 4.198 4.340 -0.001 0.000 0.209 72 Q C -0.402 175.565 176.000 -0.055 0.000 0.961 72 Q CA 1.774 57.579 55.803 0.003 0.000 0.945 72 Q CB -0.738 27.972 28.738 -0.047 0.000 1.012 72 Q HN 0.475 8.814 8.270 0.113 0.000 0.515 73 F N -0.375 119.577 119.950 0.003 0.000 2.797 73 F HA 0.081 4.609 4.527 0.001 0.000 0.302 73 F C 0.080 175.881 175.800 0.002 0.000 1.130 73 F CA -0.190 57.811 58.000 0.001 0.000 1.387 73 F CB 0.059 39.058 39.000 -0.001 0.000 1.107 73 F HN -0.545 7.829 8.300 0.285 0.097 0.577 74 G N 0.482 109.363 108.800 0.134 0.000 2.326 74 G HA2 -0.426 3.571 3.960 0.062 0.000 0.286 74 G HA3 -0.426 3.577 3.960 0.072 0.000 0.286 74 G C -1.034 173.925 174.900 0.098 0.000 1.096 74 G CA 0.278 45.431 45.100 0.088 0.000 1.003 74 G HN -0.549 7.730 8.290 0.110 0.077 0.503 75 S N -0.820 114.939 115.700 0.099 0.000 2.584 75 S HA 0.006 4.507 4.470 0.051 0.000 0.280 75 S C -0.990 173.637 174.600 0.046 0.000 1.162 75 S CA -0.499 57.739 58.200 0.064 0.000 0.951 75 S CB 2.234 65.468 63.200 0.056 0.000 1.108 75 S HN -0.271 8.104 8.310 0.109 0.000 0.464 76 L N 5.576 126.818 121.223 0.032 0.000 2.516 76 L HA -0.152 4.359 4.340 0.054 -0.139 0.288 76 L C -0.619 176.237 176.870 -0.023 0.000 1.246 76 L CA 1.454 56.309 54.840 0.026 0.000 0.844 76 L CB 0.688 42.767 42.059 0.032 0.000 1.106 76 L HN 0.496 8.745 8.230 0.032 0.000 0.509 77 M N 3.308 122.888 119.600 -0.033 0.000 2.298 77 M HA 0.098 4.493 4.480 -0.140 0.000 0.255 77 M C -1.070 175.169 176.300 -0.101 0.000 1.021 77 M CA -0.760 54.489 55.300 -0.086 0.000 0.968 77 M CB 3.298 35.880 32.600 -0.030 0.000 2.037 77 M HN 0.166 8.466 8.290 0.018 0.000 0.478 78 I N 3.548 123.959 120.570 -0.264 0.000 2.752 78 I HA -0.376 3.762 4.170 -0.053 0.000 0.289 78 I C -0.790 175.337 176.117 0.015 0.000 1.197 78 I CA 1.667 62.852 61.300 -0.193 0.000 1.432 78 I CB 0.260 38.049 38.000 -0.352 0.000 1.359 78 I HN 0.559 8.562 8.210 -0.345 0.000 0.571 79 D N 7.922 128.399 120.400 0.127 0.000 2.388 79 D HA 0.038 4.710 4.640 0.052 0.000 0.208 79 D C -0.556 175.797 176.300 0.088 0.000 1.035 79 D CA 0.216 54.267 54.000 0.086 0.000 0.875 79 D CB 1.383 42.235 40.800 0.087 0.000 0.984 79 D HN 0.189 8.598 8.370 0.248 0.110 0.508 80 R N -0.988 119.593 120.500 0.135 0.000 2.403 80 R HA -0.018 4.378 4.340 0.094 0.000 0.169 80 R C -2.408 173.994 176.300 0.170 0.000 1.245 80 R CA -0.157 56.011 56.100 0.115 0.000 0.756 80 R CB -0.384 29.959 30.300 0.072 0.000 1.387 80 R HN -0.842 7.554 8.270 0.210 0.000 0.413 81 L N -0.201 121.173 121.223 0.251 0.000 2.795 81 L HA -0.380 4.313 4.340 0.589 0.000 0.290 81 L C -0.659 176.333 176.870 0.203 0.000 1.206 81 L CA 1.071 56.129 54.840 0.363 0.000 0.919 81 L CB -0.221 42.043 42.059 0.341 0.000 1.227 81 L HN -0.165 8.193 8.230 0.213 0.000 0.483 82 R N 5.520 126.112 120.500 0.152 0.000 2.235 82 R HA -0.048 4.402 4.340 0.182 0.000 0.338 82 R C -1.026 175.423 176.300 0.248 0.000 1.087 82 R CA -0.659 55.535 56.100 0.157 0.000 0.948 82 R CB 0.159 30.480 30.300 0.035 0.000 1.099 82 R HN -0.494 7.832 8.270 0.093 0.000 0.483 83 L N 5.617 127.022 121.223 0.302 0.000 2.439 83 L HA -0.100 4.389 4.340 0.248 0.000 0.269 83 L C -0.720 176.496 176.870 0.576 0.000 1.179 83 L CA 0.099 55.134 54.840 0.326 0.000 0.828 83 L CB 1.335 43.343 42.059 -0.085 0.000 1.106 83 L HN 0.254 8.666 8.230 0.303 0.000 0.467 84 V N -2.002 118.234 119.914 0.535 0.000 3.147 84 V HA 0.622 5.031 4.120 0.482 0.000 0.306 84 V C -2.786 173.361 176.094 0.089 0.000 1.209 84 V CA -4.493 58.044 62.300 0.395 0.000 1.023 84 V CB 1.461 33.410 31.823 0.210 0.000 1.059 84 V HN -0.049 8.412 8.190 0.450 0.000 0.435 85 P HA 0.235 3.746 4.420 -1.934 -0.252 0.269 85 P C -1.244 175.843 177.300 -0.355 0.000 1.209 85 P CA -0.802 61.745 63.100 -0.923 0.000 0.776 85 P CB 0.107 31.422 31.700 -0.642 0.000 0.876 86 A N 2.676 125.333 122.820 -0.272 0.000 2.328 86 A HA 0.016 4.282 4.320 -0.090 0.000 0.284 86 A C -0.822 176.702 177.584 -0.100 0.000 1.160 86 A CA -0.849 51.119 52.037 -0.114 0.000 0.818 86 A CB 1.164 20.135 19.000 -0.047 0.000 1.087 86 A HN -0.041 7.801 8.150 -0.345 0.101 0.504 87 K N 0.000 120.354 120.400 -0.076 0.000 2.780 87 K HA 0.000 4.282 4.320 -0.063 0.000 0.191 87 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 87 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 87 K HN 0.000 8.206 8.250 -0.073 0.000 0.543