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_B 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 4.494 4.480 0.023 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.315 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 6.907 127.515 120.570 0.064 0.000 2.352 2 I HA -0.001 4.210 4.170 0.068 0.000 0.303 2 I C -0.412 175.752 176.117 0.078 0.000 1.194 2 I CA -0.256 61.092 61.300 0.079 0.000 1.518 2 I CB -1.620 36.450 38.000 0.115 0.000 1.489 2 I HN 0.533 8.785 8.210 0.069 0.000 0.702 3 K N 5.870 126.310 120.400 0.067 0.000 2.159 3 K HA 0.579 5.160 4.320 0.082 -0.212 0.242 3 K C -0.416 176.246 176.600 0.104 0.000 1.043 3 K CA 0.600 56.934 56.287 0.079 0.000 0.856 3 K CB 1.229 33.764 32.500 0.059 0.000 1.072 3 K HN 0.036 8.292 8.250 0.056 0.027 0.514 4 V N -3.321 116.675 119.914 0.137 0.000 2.934 4 V HA 0.120 4.495 4.120 0.137 -0.173 0.256 4 V C -2.911 173.315 176.094 0.220 0.000 1.791 4 V CA -0.415 61.978 62.300 0.155 0.000 0.927 4 V CB 3.271 35.163 31.823 0.115 0.000 1.354 4 V HN -0.177 8.095 8.190 0.137 0.000 0.455 5 E N 6.121 126.446 120.200 0.209 0.000 2.182 5 E HA 0.385 5.080 4.350 0.311 -0.158 0.258 5 E C -0.887 175.846 176.600 0.222 0.000 0.879 5 E CA -1.806 54.731 56.400 0.229 0.000 0.754 5 E CB 2.487 32.267 29.700 0.132 0.000 1.162 5 E HN 0.504 8.875 8.360 0.214 0.117 0.419 6 I N 7.468 128.141 120.570 0.171 0.000 2.471 6 I HA -0.103 4.090 4.170 0.038 0.000 0.294 6 I C -0.696 175.518 176.117 0.160 0.000 1.123 6 I CA 0.348 61.681 61.300 0.056 0.000 1.336 6 I CB -0.389 37.515 38.000 -0.160 0.000 1.430 6 I HN 0.043 8.451 8.210 0.329 0.000 0.533 7 K N 9.223 129.772 120.400 0.249 0.000 2.370 7 K HA -0.172 4.201 4.320 0.087 0.000 0.263 7 K C -0.463 176.205 176.600 0.114 0.000 0.983 7 K CA 0.921 57.308 56.287 0.167 0.000 0.873 7 K CB -1.256 31.401 32.500 0.263 0.000 0.979 7 K HN -0.401 8.111 8.250 0.436 0.000 0.529 8 P HA -0.026 4.434 4.420 0.066 0.000 0.222 8 P C 0.717 178.049 177.300 0.053 0.000 1.153 8 P CA 2.156 65.291 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 2.593 9 S HA -0.041 4.448 4.470 0.031 0.000 0.217 9 S C -0.172 174.458 174.600 0.050 0.000 0.966 9 S CA 0.352 58.582 58.200 0.050 0.000 0.914 9 S CB -0.201 63.032 63.200 0.055 0.000 0.776 9 S HN -0.117 8.210 8.310 0.079 0.031 0.523 10 Q N -0.626 119.215 119.800 0.068 0.000 2.211 10 Q HA 0.222 4.581 4.340 0.031 0.000 0.301 10 Q C -1.253 174.780 176.000 0.055 0.000 0.884 10 Q CA -1.423 54.410 55.803 0.049 0.000 1.115 10 Q CB -0.399 28.366 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 -1.501 121.349 122.820 0.050 0.000 2.423 11 A HA 0.313 4.901 4.320 0.104 -0.205 0.246 11 A C -1.127 176.474 177.584 0.028 0.000 1.278 11 A CA -0.582 51.495 52.037 0.067 0.000 0.903 11 A CB 0.930 19.969 19.000 0.065 0.000 0.997 11 A HN -0.410 7.696 8.150 0.035 0.065 0.510 12 Q N -2.439 117.348 119.800 -0.022 0.000 2.331 12 Q HA 0.282 4.478 4.340 -0.241 0.000 0.272 12 Q C -1.394 174.510 176.000 -0.161 0.000 1.062 12 Q CA -1.943 53.745 55.803 -0.191 0.000 0.806 12 Q CB 4.022 32.610 28.738 -0.250 0.000 1.312 12 Q HN -0.423 7.775 8.270 -0.001 0.071 0.431 13 F N 0.899 120.877 119.950 0.046 0.000 2.362 13 F HA 0.811 5.523 4.527 0.057 -0.151 0.311 13 F C -0.117 175.706 175.800 0.037 0.000 1.161 13 F CA -2.161 55.869 58.000 0.051 0.000 1.085 13 F CB 1.110 40.143 39.000 0.055 0.000 1.311 13 F HN 0.133 7.843 8.300 -0.984 0.000 0.524 14 T N 1.330 116.083 114.554 0.332 0.000 2.903 14 T HA 0.290 4.732 4.350 0.153 0.000 0.299 14 T C -1.137 173.711 174.700 0.247 0.000 1.093 14 T CA -0.731 61.493 62.100 0.207 0.000 1.002 14 T CB 3.595 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 5.096 4.350 0.163 -0.217 0.297 15 T C -0.099 174.657 174.700 0.093 0.000 0.925 15 T CA 0.109 62.298 62.100 0.148 0.000 1.030 15 T CB -0.223 68.722 68.868 0.128 0.000 0.905 15 T HN 0.297 8.634 8.240 0.161 0.000 0.502 16 R N 6.478 127.027 120.500 0.082 0.000 2.750 16 R HA 0.339 4.695 4.340 0.027 0.000 0.281 16 R C -0.626 175.669 176.300 -0.008 0.000 0.972 16 R CA -2.285 53.835 56.100 0.034 0.000 0.912 16 R CB 3.841 34.160 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 0.962 59.094 58.200 -0.114 0.000 1.175 17 S CB 0.013 63.159 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 5.641 114.144 108.800 -0.494 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 -2.482 171.570 174.900 -1.413 0.000 1.189 18 G CA -1.398 43.077 45.100 -1.042 0.000 0.956 18 G HN 0.953 8.875 8.290 -0.417 0.117 0.491 19 V N -0.584 118.711 119.914 -1.033 0.000 2.524 19 V HA 0.387 4.451 4.120 -0.386 -0.175 0.297 19 V C -0.295 175.874 176.094 0.126 0.000 1.035 19 V CA -1.771 60.293 62.300 -0.394 0.000 0.867 19 V CB 2.155 33.876 31.823 -0.170 0.000 1.004 19 V HN -0.026 7.747 8.190 -0.695 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 0.179 174.890 174.600 0.186 0.000 1.042 20 S CA 3.243 61.677 58.200 0.389 0.000 1.132 20 S CB 0.431 63.764 63.200 0.222 0.000 1.099 20 S HN -0.003 8.596 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 0.080 56.220 56.100 0.066 0.000 1.415 21 R CB -0.192 30.140 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 -3.395 116.425 119.800 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 0.974 56.787 55.803 0.016 0.000 1.140 22 Q CB -1.260 27.486 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 -0.881 174.039 174.900 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 -0.804 119.625 120.400 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 -2.871 53.441 56.287 0.041 0.000 0.833 24 K CB 1.541 34.075 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 0.381 4.835 4.420 -0.193 -0.150 0.281 25 P C -1.559 175.718 177.300 -0.038 0.000 1.286 25 P CA -0.560 62.484 63.100 -0.093 0.000 0.772 25 P CB -0.073 31.582 31.700 -0.074 0.000 0.862 26 Y N 2.046 122.347 120.300 0.001 0.000 2.409 26 Y HA 0.364 4.913 4.550 -0.001 0.000 0.339 26 Y C -1.420 174.481 175.900 0.001 0.000 1.033 26 Y CA -2.873 55.227 58.100 -0.001 0.000 1.094 26 Y CB 1.724 40.181 38.460 -0.004 0.000 1.210 26 Y HN 0.831 8.606 8.280 -0.629 0.128 0.456 27 S N 4.671 120.515 115.700 0.240 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 -0.766 57.532 58.200 0.164 0.000 0.934 27 S CB -0.846 62.406 63.200 0.087 0.000 1.410 27 S HN 0.270 8.706 8.310 0.210 0.000 0.483 28 L N 3.071 124.523 121.223 0.381 0.000 2.448 28 L HA 0.143 4.527 4.340 0.074 0.000 0.258 28 L C -1.553 175.389 176.870 0.120 0.000 1.104 28 L CA -0.652 54.301 54.840 0.187 0.000 0.800 28 L CB 2.725 44.864 42.059 0.133 0.000 1.241 28 L HN -0.680 7.899 8.230 0.580 0.000 0.472 29 N N -0.870 117.825 118.700 -0.008 0.000 2.419 29 N HA 0.244 5.311 4.740 0.180 -0.219 0.264 29 N C -0.983 174.579 175.510 0.087 0.000 1.031 29 N CA -1.674 51.383 53.050 0.011 0.000 0.951 29 N CB 0.133 38.290 38.487 -0.550 0.000 1.101 29 N HN -0.059 8.261 8.380 -0.100 0.000 0.488 30 E N 2.832 123.150 120.200 0.197 0.000 2.222 30 E HA 0.588 5.130 4.350 0.154 -0.099 0.267 30 E C -1.367 175.368 176.600 0.224 0.000 0.963 30 E CA -0.737 55.768 56.400 0.176 0.000 0.837 30 E CB 4.040 33.816 29.700 0.128 0.000 1.183 30 E HN 0.664 9.060 8.360 0.228 0.101 0.403 31 Q N -0.322 119.588 119.800 0.184 0.000 3.093 31 Q HA 0.389 4.823 4.340 0.156 0.000 0.330 31 Q C -2.077 173.937 176.000 0.024 0.000 0.947 31 Q CA -1.920 53.980 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 0.791 5.183 4.340 -0.159 -0.148 0.254 32 L C -1.370 175.361 176.870 -0.232 0.000 1.044 32 L CA -1.071 53.682 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 0.168 8.403 8.230 0.008 0.000 0.422 33 C N -6.860 112.255 119.300 -0.307 0.000 3.275 33 C HA 0.294 4.643 4.460 -0.184 0.000 0.340 33 C C -2.594 172.208 174.990 -0.314 0.000 1.366 33 C CA -1.419 57.431 59.018 -0.281 0.000 1.227 33 C CB 2.943 30.459 27.740 -0.374 0.000 1.512 33 C HN 0.388 8.407 8.230 -0.352 0.000 0.461 34 Y N -0.165 120.092 120.300 -0.072 0.000 2.575 34 Y HA 0.332 5.021 4.550 -0.023 -0.153 0.326 34 Y C -0.389 175.508 175.900 -0.005 0.000 0.979 34 Y CA -0.959 57.127 58.100 -0.023 0.000 1.286 34 Y CB 0.772 39.232 38.460 -0.000 0.000 1.093 34 Y HN -0.360 7.889 8.280 0.113 0.099 0.501 35 V N 5.684 125.651 119.914 0.089 0.000 2.348 35 V HA 0.037 4.346 4.120 0.095 -0.132 0.270 35 V C -0.093 176.058 176.094 0.096 0.000 1.037 35 V CA -1.890 60.458 62.300 0.079 0.000 0.872 35 V CB -0.553 31.289 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 8.714 129.173 120.400 0.099 0.000 2.144 36 D HA -0.176 4.789 4.640 0.112 -0.258 0.199 36 D C 1.504 177.846 176.300 0.070 0.000 0.984 36 D CA 3.083 57.137 54.000 0.090 0.000 0.834 36 D CB 0.505 41.346 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 -3.390 117.869 121.223 0.059 0.000 4.111 37 L HA -0.375 3.993 4.340 0.047 0.000 0.428 37 L C -0.248 176.646 176.870 0.041 0.000 1.149 37 L CA 1.244 56.111 54.840 0.046 0.000 0.981 37 L CB -0.505 41.575 42.059 0.036 0.000 1.914 37 L HN -0.208 8.048 8.230 0.064 0.012 1.016 38 G N -4.933 103.894 108.800 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 -0.202 174.727 174.900 0.049 0.000 0.982 38 G CA -0.135 44.989 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 0.435 119.173 118.700 0.064 0.000 2.314 39 N HA 0.095 4.872 4.740 0.061 0.000 0.200 39 N C 0.153 175.747 175.510 0.140 0.000 1.135 39 N CA -0.817 52.281 53.050 0.080 0.000 0.835 39 N CB 0.657 39.190 38.487 0.075 0.000 0.989 39 N HN 0.426 8.640 8.380 0.066 0.205 0.478 40 E N -4.458 115.814 120.200 0.120 0.000 4.724 40 E HA -0.386 3.996 4.350 0.054 0.000 0.169 40 E C -0.273 176.379 176.600 0.087 0.000 1.223 40 E CA 2.987 59.465 56.400 0.130 0.000 2.386 40 E CB -1.030 28.815 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 -1.102 117.982 119.070 0.023 0.000 2.508 41 H HA 0.349 4.911 4.556 0.010 0.000 0.344 41 H C -2.162 173.199 175.328 0.056 0.000 1.192 41 H CA -1.955 54.109 56.048 0.025 0.000 1.290 41 H CB 0.451 30.228 29.762 0.026 0.000 1.571 41 H HN 0.080 8.505 8.280 0.421 0.107 0.555 42 P HA 0.010 4.679 4.420 0.198 -0.130 0.280 42 P C -1.517 176.023 177.300 0.401 0.000 1.244 42 P CA -0.517 62.724 63.100 0.235 0.000 0.784 42 P CB 0.754 32.502 31.700 0.079 0.000 0.913 43 V N -0.507 119.593 119.914 0.310 0.000 2.357 43 V HA 0.185 4.419 4.120 0.191 0.000 0.284 43 V C -1.348 174.686 176.094 -0.100 0.000 1.018 43 V CA -2.913 59.478 62.300 0.152 0.000 0.841 43 V CB 1.358 33.216 31.823 0.058 0.000 0.991 43 V HN -0.107 8.174 8.190 0.240 0.052 0.437 44 L N 8.565 129.556 121.223 -0.386 0.000 2.600 44 L HA 0.405 4.126 4.340 -1.466 -0.261 0.278 44 L C -0.831 175.798 176.870 -0.402 0.000 1.139 44 L CA 0.300 54.591 54.840 -0.915 0.000 0.933 44 L CB -0.785 40.759 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 7.749 127.463 119.914 -0.334 0.000 2.881 45 V HA 0.279 4.304 4.120 -0.157 0.000 0.316 45 V C -1.390 174.590 176.094 -0.189 0.000 1.070 45 V CA -3.438 58.745 62.300 -0.195 0.000 0.976 45 V CB 4.085 35.825 31.823 -0.137 0.000 1.038 45 V HN 1.043 8.886 8.190 -0.390 0.113 0.446 46 K N 1.625 121.949 120.400 -0.126 0.000 2.117 46 K HA 0.310 4.691 4.320 -0.106 -0.125 0.240 46 K C -0.540 175.997 176.600 -0.104 0.000 1.031 46 K CA -0.008 56.221 56.287 -0.096 0.000 0.909 46 K CB 1.203 33.675 32.500 -0.047 0.000 1.097 46 K HN 0.076 8.266 8.250 -0.101 0.000 0.492 47 I N -2.588 117.944 120.570 -0.065 0.000 2.908 47 I HA 0.192 4.331 4.170 -0.053 0.000 0.300 47 I C -2.578 173.588 176.117 0.082 0.000 1.385 47 I CA -0.632 60.633 61.300 -0.058 0.000 1.004 47 I CB 4.462 42.281 38.000 -0.301 0.000 1.309 47 I HN 0.421 8.617 8.210 -0.023 0.000 0.449 48 T N 6.980 121.612 114.554 0.129 0.000 2.909 48 T HA 0.209 4.630 4.350 0.118 0.000 0.286 48 T C -1.358 173.442 174.700 0.167 0.000 1.002 48 T CA -0.719 61.459 62.100 0.129 0.000 1.074 48 T CB 0.807 69.721 68.868 0.076 0.000 0.984 48 T HN 0.268 8.577 8.240 0.116 0.000 0.495 49 L N 4.329 125.580 121.223 0.047 0.000 2.316 49 L HA 0.244 4.546 4.340 -0.064 0.000 0.280 49 L C -1.846 174.887 176.870 -0.228 0.000 1.006 49 L CA -1.948 52.828 54.840 -0.106 0.000 0.836 49 L CB 2.198 44.119 42.059 -0.229 0.000 1.221 49 L HN 0.912 9.081 8.230 0.027 0.077 0.418 50 D N 5.954 126.234 120.400 -0.199 0.000 2.478 50 D HA -0.231 4.309 4.640 -0.166 0.000 0.234 50 D C -0.337 175.811 176.300 -0.254 0.000 1.154 50 D CA 1.833 55.718 54.000 -0.191 0.000 0.874 50 D CB 0.992 41.702 40.800 -0.149 0.000 1.198 50 D HN 0.135 8.404 8.370 -0.170 0.000 0.455 51 E N 2.271 122.350 120.200 -0.201 0.000 2.406 51 E HA -0.468 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 2.166 58.452 56.400 -0.190 0.000 0.929 51 E CB -0.301 29.326 29.700 -0.121 0.000 0.969 51 E HN 0.334 8.593 8.360 -0.168 0.000 0.462 52 G N 4.946 113.635 108.800 -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 -0.367 174.468 174.900 -0.109 0.000 0.997 52 G CA -0.328 44.711 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 1.858 121.546 119.800 -0.185 0.000 2.327 53 Q HA 0.188 4.469 4.340 -0.098 0.000 0.254 53 Q C -2.094 173.841 176.000 -0.108 0.000 0.952 53 Q CA -2.497 53.213 55.803 -0.155 0.000 0.884 53 Q CB 0.761 29.377 28.738 -0.202 0.000 1.224 53 Q HN -0.405 7.507 8.270 -0.240 0.214 0.422 54 P HA 0.066 4.674 4.420 0.315 0.000 0.282 54 P C -1.709 175.672 177.300 0.135 0.000 1.274 54 P CA -0.493 62.693 63.100 0.143 0.000 0.770 54 P CB 0.573 32.317 31.700 0.075 0.000 0.867 55 A N 4.211 127.285 122.820 0.423 0.000 2.613 55 A HA -0.251 4.285 4.320 0.360 0.000 0.230 55 A C -0.684 176.975 177.584 0.125 0.000 1.051 55 A CA 0.458 52.714 52.037 0.364 0.000 0.754 55 A CB 0.596 19.808 19.000 0.353 0.000 0.979 55 A HN 0.055 8.645 8.150 0.734 0.000 0.510 56 Y N 1.786 122.151 120.300 0.108 0.000 2.857 56 Y HA -0.326 4.339 4.550 0.191 0.000 0.381 56 Y C 0.144 176.114 175.900 0.118 0.000 1.369 56 Y CA 0.926 59.059 58.100 0.056 0.000 1.801 56 Y CB -2.118 36.161 38.460 -0.302 0.000 1.271 56 Y HN 0.025 8.504 8.280 0.333 0.000 0.493 57 A N 5.655 128.656 122.820 0.301 0.000 2.532 57 A HA -0.116 4.304 4.320 0.165 0.000 0.248 57 A C -1.577 176.189 177.584 0.302 0.000 1.118 57 A CA -0.590 51.592 52.037 0.241 0.000 0.805 57 A CB -0.716 18.400 19.000 0.192 0.000 1.068 57 A HN 0.028 8.336 8.150 0.262 0.000 0.518 58 P HA 0.277 5.004 4.420 0.205 -0.185 0.280 58 P C -0.830 176.607 177.300 0.228 0.000 1.300 58 P CA -0.285 62.934 63.100 0.198 0.000 0.785 58 P CB -0.545 31.225 31.700 0.117 0.000 0.874 59 G N 0.948 109.949 108.800 0.334 0.000 2.342 59 G HA2 -0.018 4.022 3.960 0.133 0.000 0.297 59 G HA3 -0.018 4.022 3.960 0.132 0.000 0.297 59 G C -2.707 172.366 174.900 0.287 0.000 1.313 59 G CA -0.221 45.010 45.100 0.218 0.000 0.830 59 G HN -0.584 7.959 8.290 0.421 0.000 0.506 60 L N -0.410 120.866 121.223 0.090 0.000 2.472 60 L HA 0.376 4.936 4.340 0.215 -0.091 0.260 60 L C 0.153 177.026 176.870 0.003 0.000 1.209 60 L CA 1.113 56.020 54.840 0.113 0.000 0.817 60 L CB 1.689 43.758 42.059 0.017 0.000 1.106 60 L HN 0.196 8.432 8.230 0.010 0.000 0.479 61 Y N -0.771 119.562 120.300 0.054 0.000 2.625 61 Y HA 0.404 5.065 4.550 0.071 -0.068 0.338 61 Y C -1.664 174.259 175.900 0.039 0.000 1.123 61 Y CA -0.646 57.490 58.100 0.060 0.000 1.046 61 Y CB 5.259 43.758 38.460 0.065 0.000 1.299 61 Y HN 1.069 9.425 8.280 0.246 0.072 0.464 62 T N -1.104 113.561 114.554 0.186 0.000 3.143 62 T HA 0.537 5.128 4.350 0.106 -0.177 0.312 62 T C 0.158 174.930 174.700 0.120 0.000 0.986 62 T CA -1.383 60.778 62.100 0.101 0.000 1.024 62 T CB 1.780 70.653 68.868 0.010 0.000 1.030 62 T HN 1.178 9.427 8.240 0.234 0.131 0.448 63 V N 4.954 124.946 119.914 0.131 0.000 3.524 63 V HA -0.267 3.962 4.120 0.181 0.000 0.303 63 V C -0.610 175.548 176.094 0.107 0.000 1.130 63 V CA 0.888 63.287 62.300 0.164 0.000 1.225 63 V CB 0.411 32.370 31.823 0.225 0.000 1.056 63 V HN 0.396 8.660 8.190 0.124 0.000 0.495 64 H N 1.414 120.467 119.070 -0.027 0.000 2.689 64 H HA 0.320 4.769 4.556 -0.178 0.000 0.346 64 H C -0.166 174.720 175.328 -0.736 0.000 1.037 64 H CA -1.276 54.639 56.048 -0.220 0.000 1.234 64 H CB 2.309 32.004 29.762 -0.112 0.000 1.572 64 H HN 0.097 8.485 8.280 0.179 0.000 0.524 65 L N 3.099 123.914 121.223 -0.679 0.000 2.622 65 L HA 0.135 1.232 4.340 -5.406 0.000 0.233 65 L C 1.041 177.429 176.870 -0.803 0.000 1.156 65 L CA 1.250 54.930 54.840 -1.933 0.000 0.866 65 L CB -0.346 41.245 42.059 -0.780 0.000 0.980 65 L HN 0.516 8.627 8.230 -0.198 0.000 0.448 66 S N 1.168 116.584 115.700 -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 2.493 60.445 58.200 -0.412 0.000 0.964 66 S CB -0.193 62.592 63.200 -0.693 0.000 0.763 66 S HN -0.140 7.887 8.310 -0.312 0.095 0.512 67 S N 0.445 116.015 115.700 -0.216 0.000 2.517 67 S HA 0.098 4.583 4.470 0.024 0.000 0.214 67 S C -0.643 174.146 174.600 0.315 0.000 0.991 67 S CA 0.952 59.186 58.200 0.057 0.000 0.906 67 S CB 1.352 64.640 63.200 0.147 0.000 0.789 67 S HN -0.635 7.365 8.310 -0.424 0.055 0.513 68 F N 1.945 121.913 119.950 0.030 0.000 2.406 68 F HA -0.060 4.597 4.527 0.028 -0.113 0.327 68 F C 0.086 175.901 175.800 0.024 0.000 1.153 68 F CA -1.601 56.417 58.000 0.031 0.000 1.218 68 F CB 0.211 39.238 39.000 0.043 0.000 1.215 68 F HN -0.215 7.759 8.300 -0.178 0.219 0.570 69 K N -1.678 118.858 120.400 0.226 0.000 2.555 69 K HA 0.317 4.709 4.320 0.120 0.000 0.279 69 K C -2.096 174.564 176.600 0.100 0.000 0.986 69 K CA -1.554 54.810 56.287 0.129 0.000 0.880 69 K CB 3.683 36.239 32.500 0.093 0.000 1.474 69 K HN 0.029 8.399 8.250 0.201 0.000 0.433 70 V N 0.014 119.975 119.914 0.079 0.000 2.364 70 V HA 0.098 4.261 4.120 0.072 0.000 0.272 70 V C 0.695 176.830 176.094 0.067 0.000 1.036 70 V CA -1.457 60.884 62.300 0.069 0.000 0.880 70 V CB -0.616 31.242 31.823 0.059 0.000 0.991 70 V HN 0.151 8.384 8.190 0.071 0.000 0.460 71 G N 5.016 113.864 108.800 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 4.249 3.960 0.131 0.000 0.268 71 G C 0.655 175.615 174.900 0.100 0.000 1.213 71 G CA -1.280 43.881 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 -0.556 119.299 119.800 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 -0.056 0.000 0.961 72 Q CA 1.773 57.578 55.803 0.003 0.000 0.945 72 Q CB -0.737 27.973 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 -0.374 119.578 119.950 0.003 0.000 2.797 73 F HA 0.081 4.609 4.527 0.001 0.000 0.302 73 F C 0.079 175.881 175.800 0.002 0.000 1.130 73 F CA -0.192 57.809 58.000 0.001 0.000 1.387 73 F CB 0.058 39.057 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 0.483 109.364 108.800 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 -1.033 173.926 174.900 0.098 0.000 1.096 74 G CA 0.279 45.432 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 -0.820 114.940 115.700 0.099 0.000 2.584 75 S HA 0.007 4.507 4.470 0.051 0.000 0.280 75 S C -0.991 173.637 174.600 0.046 0.000 1.162 75 S CA -0.500 57.739 58.200 0.064 0.000 0.951 75 S CB 2.235 65.469 63.200 0.057 0.000 1.108 75 S HN -0.272 8.104 8.310 0.109 0.000 0.464 76 L N 5.578 126.820 121.223 0.033 0.000 2.516 76 L HA -0.152 4.359 4.340 0.055 -0.139 0.288 76 L C -0.621 176.236 176.870 -0.022 0.000 1.246 76 L CA 1.453 56.310 54.840 0.027 0.000 0.844 76 L CB 0.688 42.767 42.059 0.033 0.000 1.106 76 L HN 0.496 8.745 8.230 0.032 0.000 0.509 77 M N 3.309 122.890 119.600 -0.032 0.000 2.298 77 M HA 0.098 4.494 4.480 -0.139 0.000 0.255 77 M C -1.073 175.168 176.300 -0.099 0.000 1.021 77 M CA -0.760 54.490 55.300 -0.084 0.000 0.968 77 M CB 3.307 35.890 32.600 -0.030 0.000 2.037 77 M HN 0.169 8.471 8.290 0.020 0.000 0.478 78 I N 3.542 123.956 120.570 -0.260 0.000 2.752 78 I HA -0.375 3.769 4.170 -0.042 0.000 0.289 78 I C -0.791 175.336 176.117 0.017 0.000 1.197 78 I CA 1.665 62.853 61.300 -0.187 0.000 1.432 78 I CB 0.261 38.052 38.000 -0.349 0.000 1.359 78 I HN 0.559 8.564 8.210 -0.342 0.000 0.571 79 D N 7.908 128.385 120.400 0.128 0.000 2.388 79 D HA 0.037 4.709 4.640 0.052 0.000 0.208 79 D C -0.559 175.794 176.300 0.088 0.000 1.035 79 D CA 0.211 54.262 54.000 0.086 0.000 0.875 79 D CB 1.377 42.229 40.800 0.086 0.000 0.984 79 D HN 0.188 8.596 8.370 0.247 0.110 0.508 80 R N -0.995 119.586 120.500 0.135 0.000 2.403 80 R HA -0.018 4.378 4.340 0.093 0.000 0.169 80 R C -2.410 173.992 176.300 0.170 0.000 1.245 80 R CA -0.157 56.011 56.100 0.114 0.000 0.756 80 R CB -0.388 29.955 30.300 0.072 0.000 1.387 80 R HN -0.843 7.553 8.270 0.209 0.000 0.413 81 L N -0.188 121.185 121.223 0.251 0.000 2.795 81 L HA -0.380 4.313 4.340 0.588 0.000 0.290 81 L C -0.659 176.332 176.870 0.203 0.000 1.206 81 L CA 1.070 56.127 54.840 0.363 0.000 0.919 81 L CB -0.221 42.042 42.059 0.340 0.000 1.227 81 L HN -0.164 8.194 8.230 0.212 0.000 0.483 82 R N 5.519 126.111 120.500 0.152 0.000 2.235 82 R HA -0.047 4.402 4.340 0.183 0.000 0.338 82 R C -1.027 175.422 176.300 0.249 0.000 1.087 82 R CA -0.659 55.536 56.100 0.157 0.000 0.948 82 R CB 0.163 30.484 30.300 0.035 0.000 1.099 82 R HN -0.494 7.832 8.270 0.094 0.000 0.483 83 L N 5.625 127.030 121.223 0.303 0.000 2.439 83 L HA -0.100 4.389 4.340 0.249 0.000 0.269 83 L C -0.719 176.496 176.870 0.576 0.000 1.179 83 L CA 0.100 55.136 54.840 0.327 0.000 0.828 83 L CB 1.334 43.344 42.059 -0.082 0.000 1.106 83 L HN 0.253 8.666 8.230 0.304 0.000 0.467 84 V N -1.996 118.237 119.914 0.532 0.000 3.147 84 V HA 0.624 5.028 4.120 0.474 0.000 0.306 84 V C -2.786 173.361 176.094 0.090 0.000 1.209 84 V CA -4.497 58.037 62.300 0.390 0.000 1.023 84 V CB 1.461 33.409 31.823 0.208 0.000 1.059 84 V HN -0.048 8.410 8.190 0.447 0.000 0.435 85 P HA 0.237 3.770 4.420 -1.899 -0.252 0.269 85 P C -1.245 175.846 177.300 -0.349 0.000 1.209 85 P CA -0.810 61.747 63.100 -0.905 0.000 0.776 85 P CB 0.106 31.424 31.700 -0.636 0.000 0.876 86 A N 2.686 125.346 122.820 -0.268 0.000 2.328 86 A HA 0.016 4.283 4.320 -0.088 0.000 0.284 86 A C -0.819 176.705 177.584 -0.099 0.000 1.160 86 A CA -0.851 51.120 52.037 -0.111 0.000 0.818 86 A CB 1.162 20.135 19.000 -0.045 0.000 1.087 86 A HN -0.041 7.805 8.150 -0.340 0.101 0.504 87 K N 0.000 120.355 120.400 -0.076 0.000 2.780 87 K HA 0.000 4.283 4.320 -0.062 0.000 0.191 87 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 87 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 87 K HN 0.000 8.207 8.250 -0.072 0.000 0.543