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 2gva_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 4.503 4.480 0.038 0.000 0.227 1 M C 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 I N 2.212 122.822 120.570 0.067 0.000 2.501 2 I HA -0.017 4.193 4.170 0.066 0.000 0.305 2 I C -0.288 175.875 176.117 0.078 0.000 1.197 2 I CA -0.175 61.172 61.300 0.079 0.000 1.793 2 I CB -2.063 36.006 38.000 0.114 0.000 1.521 2 I HN 0.386 8.641 8.210 0.076 0.000 0.843 3 K N 5.186 125.626 120.400 0.067 0.000 2.188 3 K HA 0.344 4.870 4.320 0.076 -0.161 0.246 3 K C -0.232 176.431 176.600 0.106 0.000 1.026 3 K CA 1.160 57.494 56.287 0.077 0.000 0.871 3 K CB 1.094 33.631 32.500 0.061 0.000 1.042 3 K HN 0.123 8.375 8.250 0.057 0.032 0.509 4 V N -4.006 115.993 119.914 0.141 0.000 3.300 4 V HA 0.216 4.602 4.120 0.144 -0.179 0.289 4 V C -1.680 174.556 176.094 0.237 0.000 1.533 4 V CA -0.543 61.862 62.300 0.176 0.000 1.059 4 V CB 5.337 37.266 31.823 0.175 0.000 1.161 4 V HN 0.205 8.476 8.190 0.134 0.000 0.462 5 E N 1.425 121.775 120.200 0.249 0.000 2.432 5 E HA 0.276 4.823 4.350 0.329 0.000 0.272 5 E C -1.629 175.142 176.600 0.285 0.000 0.937 5 E CA -0.969 55.593 56.400 0.270 0.000 0.812 5 E CB 2.912 32.709 29.700 0.162 0.000 1.377 5 E HN 0.212 8.673 8.360 0.226 0.035 0.399 6 I N 7.041 127.787 120.570 0.293 0.000 2.574 6 I HA -0.143 4.078 4.170 0.084 0.000 0.291 6 I C -0.438 175.803 176.117 0.206 0.000 1.131 6 I CA 0.473 61.860 61.300 0.146 0.000 1.352 6 I CB 0.063 38.068 38.000 0.009 0.000 1.431 6 I HN 0.040 8.572 8.210 0.537 0.000 0.543 7 K N 9.255 129.823 120.400 0.280 0.000 2.323 7 K HA -0.146 4.218 4.320 0.073 0.000 0.259 7 K C -0.143 176.526 176.600 0.115 0.000 0.993 7 K CA 0.433 56.822 56.287 0.169 0.000 0.866 7 K CB -1.229 31.425 32.500 0.257 0.000 0.997 7 K HN -0.209 8.321 8.250 0.467 0.000 0.524 8 P HA 0.002 4.458 4.420 0.059 0.000 0.227 8 P C 0.059 177.386 177.300 0.046 0.000 1.161 8 P CA 1.926 65.056 63.100 0.050 0.000 0.788 8 P CB 0.458 32.173 31.700 0.024 0.000 0.822 9 S N -2.208 113.526 115.700 0.056 0.000 2.575 9 S HA 0.029 4.514 4.470 0.026 0.000 0.215 9 S C 0.154 174.784 174.600 0.050 0.000 0.966 9 S CA 1.205 59.432 58.200 0.045 0.000 0.911 9 S CB -0.289 62.940 63.200 0.048 0.000 0.780 9 S HN -0.102 8.218 8.310 0.070 0.032 0.514 10 Q N -0.397 119.445 119.800 0.071 0.000 2.182 10 Q HA 0.280 4.641 4.340 0.034 0.000 0.270 10 Q C -1.170 174.861 176.000 0.052 0.000 0.861 10 Q CA -1.157 54.679 55.803 0.055 0.000 1.098 10 Q CB -0.318 28.460 28.738 0.067 0.000 1.188 10 Q HN -0.755 7.372 8.270 0.088 0.196 0.464 11 A N -1.388 121.454 122.820 0.038 0.000 2.379 11 A HA 0.242 4.826 4.320 0.085 -0.214 0.236 11 A C -0.852 176.717 177.584 -0.024 0.000 1.272 11 A CA -0.300 51.762 52.037 0.042 0.000 0.886 11 A CB 0.679 19.704 19.000 0.041 0.000 0.962 11 A HN -0.434 7.663 8.150 0.026 0.069 0.504 12 Q N -2.659 117.097 119.800 -0.074 0.000 2.305 12 Q HA 0.292 4.396 4.340 -0.395 0.000 0.271 12 Q C -1.188 174.673 176.000 -0.231 0.000 1.046 12 Q CA -1.979 53.658 55.803 -0.276 0.000 0.798 12 Q CB 4.112 32.677 28.738 -0.289 0.000 1.286 12 Q HN -0.456 7.712 8.270 -0.033 0.083 0.435 13 F N 1.673 121.644 119.950 0.036 0.000 2.284 13 F HA 0.672 5.351 4.527 0.043 -0.126 0.297 13 F C -0.032 175.779 175.800 0.020 0.000 1.215 13 F CA -2.313 55.709 58.000 0.037 0.000 1.120 13 F CB 0.999 40.025 39.000 0.043 0.000 1.426 13 F HN 0.149 7.682 8.300 -1.279 0.000 0.514 14 T N -1.658 113.150 114.554 0.423 0.000 2.893 14 T HA 0.237 4.714 4.350 0.212 0.000 0.293 14 T C -0.433 174.415 174.700 0.246 0.000 1.027 14 T CA -1.587 60.667 62.100 0.256 0.000 0.988 14 T CB 2.595 71.531 68.868 0.113 0.000 1.043 14 T HN 0.320 8.788 8.240 0.408 0.017 0.461 15 T N 5.379 120.042 114.554 0.180 0.000 2.728 15 T HA 0.359 4.904 4.350 0.053 -0.163 0.296 15 T C -0.235 174.475 174.700 0.016 0.000 0.940 15 T CA 0.150 62.300 62.100 0.083 0.000 1.013 15 T CB 0.150 69.067 68.868 0.082 0.000 0.912 15 T HN 0.297 8.636 8.240 0.166 0.000 0.484 16 R N 7.041 127.520 120.500 -0.036 0.000 2.621 16 R HA 0.385 4.699 4.340 -0.044 0.000 0.292 16 R C -0.910 175.304 176.300 -0.144 0.000 0.969 16 R CA -1.932 54.128 56.100 -0.067 0.000 0.887 16 R CB 3.187 33.454 30.300 -0.054 0.000 1.180 16 R HN -0.149 8.089 8.270 -0.054 0.000 0.450 17 S N 5.144 120.768 115.700 -0.127 0.000 2.542 17 S HA -0.193 4.175 4.470 -0.170 0.000 0.287 17 S C -0.423 173.994 174.600 -0.305 0.000 1.315 17 S CA 1.275 59.372 58.200 -0.172 0.000 1.037 17 S CB 0.528 63.666 63.200 -0.104 0.000 0.822 17 S HN 0.308 8.567 8.310 -0.085 0.000 0.513 18 G N -0.017 108.513 108.800 -0.449 0.000 2.673 18 G HA2 0.244 3.946 3.960 -0.430 0.000 0.292 18 G HA3 0.244 3.309 3.960 -1.687 -0.117 0.292 18 G C -2.680 171.984 174.900 -0.394 0.000 1.450 18 G CA -0.233 44.394 45.100 -0.789 0.000 0.837 18 G HN 0.215 8.301 8.290 -0.341 0.000 0.505 19 V N -0.187 119.834 119.914 0.179 0.000 2.532 19 V HA 0.486 5.067 4.120 0.475 -0.176 0.294 19 V C 0.109 176.467 176.094 0.440 0.000 1.036 19 V CA -1.340 61.206 62.300 0.410 0.000 0.876 19 V CB 2.806 34.721 31.823 0.154 0.000 1.012 19 V HN 0.172 8.529 8.190 0.278 0.000 0.432 20 S N 9.280 125.100 115.700 0.199 0.000 2.557 20 S HA -0.270 3.984 4.470 -0.360 0.000 0.225 20 S C 0.223 174.816 174.600 -0.011 0.000 1.092 20 S CA 3.009 61.121 58.200 -0.145 0.000 1.310 20 S CB 0.446 63.522 63.200 -0.207 0.000 1.147 20 S HN 0.070 8.562 8.310 0.303 0.000 0.402 21 R N -0.843 119.652 120.500 -0.008 0.000 3.026 21 R HA 0.130 4.478 4.340 0.014 0.000 0.317 21 R C -1.350 174.961 176.300 0.019 0.000 1.278 21 R CA -0.513 55.590 56.100 0.005 0.000 1.407 21 R CB -1.266 29.026 30.300 -0.013 0.000 1.368 21 R HN 0.123 8.382 8.270 -0.019 0.000 0.612 22 Q N -3.990 115.833 119.800 0.038 0.000 2.439 22 Q HA -0.227 4.137 4.340 0.041 0.000 0.247 22 Q C -0.413 175.602 176.000 0.026 0.000 0.899 22 Q CA 1.174 56.997 55.803 0.033 0.000 1.201 22 Q CB -1.415 27.337 28.738 0.022 0.000 1.608 22 Q HN 0.166 8.470 8.270 0.057 0.000 0.563 23 G N -1.502 107.314 108.800 0.026 0.000 2.570 23 G HA2 -0.088 3.881 3.960 0.014 0.000 0.209 23 G HA3 -0.088 3.877 3.960 0.008 0.000 0.209 23 G C -0.768 174.149 174.900 0.027 0.000 1.168 23 G CA 0.891 46.002 45.100 0.018 0.000 0.831 23 G HN -0.065 8.188 8.290 0.030 0.055 0.564 24 K N -0.825 119.601 120.400 0.044 0.000 2.508 24 K HA 0.384 4.731 4.320 0.045 0.000 0.260 24 K C -2.741 173.926 176.600 0.111 0.000 0.949 24 K CA -3.174 53.148 56.287 0.057 0.000 0.834 24 K CB 1.117 33.643 32.500 0.043 0.000 1.365 24 K HN -0.471 7.807 8.250 0.047 0.000 0.437 25 P HA 0.292 4.928 4.420 0.113 -0.149 0.281 25 P C -1.570 175.823 177.300 0.155 0.000 1.252 25 P CA -0.613 62.547 63.100 0.100 0.000 0.778 25 P CB 0.332 32.051 31.700 0.033 0.000 0.895 26 Y N 1.262 121.555 120.300 -0.011 0.000 2.333 26 Y HA 0.338 4.877 4.550 -0.018 0.000 0.324 26 Y C -1.039 174.850 175.900 -0.019 0.000 1.033 26 Y CA -1.705 56.385 58.100 -0.017 0.000 1.224 26 Y CB 1.394 39.841 38.460 -0.021 0.000 1.120 26 Y HN 0.955 9.103 8.280 0.063 0.169 0.457 27 S N 8.284 123.886 115.700 -0.163 0.000 3.983 27 S HA 0.041 4.535 4.470 -0.344 -0.230 0.194 27 S C -0.400 174.117 174.600 -0.137 0.000 1.464 27 S CA -0.321 57.752 58.200 -0.213 0.000 1.021 27 S CB -1.293 61.848 63.200 -0.099 0.000 1.424 27 S HN 0.428 8.715 8.310 -0.038 0.000 0.473 28 L N 3.529 124.669 121.223 -0.139 0.000 2.472 28 L HA -0.236 4.118 4.340 0.023 0.000 0.273 28 L C -1.576 175.246 176.870 -0.080 0.000 1.254 28 L CA 1.292 56.141 54.840 0.016 0.000 0.823 28 L CB 0.995 43.203 42.059 0.248 0.000 1.096 28 L HN -0.308 7.601 8.230 -0.425 0.066 0.521 29 N N -1.193 117.409 118.700 -0.164 0.000 2.400 29 N HA 0.573 5.565 4.740 -0.036 -0.273 0.288 29 N C -1.089 174.403 175.510 -0.030 0.000 1.024 29 N CA -2.026 50.903 53.050 -0.200 0.000 0.894 29 N CB 1.366 39.256 38.487 -0.996 0.000 1.173 29 N HN -0.397 7.868 8.380 -0.192 0.000 0.487 30 E N 1.172 121.438 120.200 0.111 0.000 2.221 30 E HA 0.447 5.027 4.350 0.119 -0.159 0.268 30 E C -1.499 175.223 176.600 0.204 0.000 0.933 30 E CA -0.699 55.779 56.400 0.129 0.000 0.809 30 E CB 3.833 33.578 29.700 0.076 0.000 1.190 30 E HN 0.236 8.683 8.360 0.145 0.000 0.406 31 Q N 0.201 120.107 119.800 0.176 0.000 3.146 31 Q HA 0.367 4.798 4.340 0.152 0.000 0.318 31 Q C -2.104 173.901 176.000 0.009 0.000 0.992 31 Q CA -1.908 53.989 55.803 0.157 0.000 0.809 31 Q CB 4.713 33.637 28.738 0.309 0.000 1.490 31 Q HN 0.986 9.218 8.270 0.144 0.124 0.493 32 L N -3.928 117.264 121.223 -0.052 0.000 2.341 32 L HA 0.944 5.342 4.340 -0.178 -0.165 0.254 32 L C -0.895 175.825 176.870 -0.250 0.000 1.040 32 L CA -1.328 53.413 54.840 -0.164 0.000 0.837 32 L CB 3.925 45.892 42.059 -0.154 0.000 1.425 32 L HN 0.206 8.432 8.230 -0.006 0.000 0.414 33 C N -5.026 114.079 119.300 -0.326 0.000 3.311 33 C HA 0.329 4.681 4.460 -0.180 0.000 0.325 33 C C -2.500 172.299 174.990 -0.318 0.000 1.352 33 C CA -2.547 56.303 59.018 -0.279 0.000 1.308 33 C CB 2.845 30.382 27.740 -0.339 0.000 1.619 33 C HN 0.800 8.810 8.230 -0.367 0.000 0.469 34 Y N -0.504 119.771 120.300 -0.042 0.000 2.376 34 Y HA 0.412 5.120 4.550 -0.010 -0.164 0.326 34 Y C 0.023 175.931 175.900 0.014 0.000 0.970 34 Y CA -1.123 56.974 58.100 -0.006 0.000 1.248 34 Y CB 1.512 39.977 38.460 0.008 0.000 1.117 34 Y HN -0.482 7.786 8.280 0.151 0.102 0.476 35 V N 4.092 124.079 119.914 0.122 0.000 2.539 35 V HA 0.109 4.416 4.120 0.107 -0.123 0.292 35 V C -0.239 175.923 176.094 0.114 0.000 1.045 35 V CA -1.036 61.323 62.300 0.099 0.000 0.945 35 V CB 0.841 32.693 31.823 0.049 0.000 0.993 35 V HN 0.038 8.263 8.190 0.059 0.000 0.464 36 D N 3.897 124.355 120.400 0.097 0.000 2.399 36 D HA 0.309 5.547 4.640 0.102 -0.537 0.269 36 D C 1.840 178.180 176.300 0.067 0.000 1.105 36 D CA 1.052 55.107 54.000 0.091 0.000 0.844 36 D CB 2.140 42.993 40.800 0.088 0.000 1.372 36 D HN 0.384 8.808 8.370 0.090 0.000 0.517 37 L N -2.438 118.821 121.223 0.059 0.000 2.357 37 L HA -0.209 4.156 4.340 0.043 0.000 0.220 37 L C 1.046 177.939 176.870 0.038 0.000 1.123 37 L CA 2.814 57.681 54.840 0.046 0.000 0.782 37 L CB -1.854 40.232 42.059 0.045 0.000 0.910 37 L HN -0.098 8.171 8.230 0.065 0.000 0.442 38 G N -3.820 105.003 108.800 0.038 0.000 3.735 38 G HA2 0.020 3.993 3.960 0.021 0.000 0.283 38 G HA3 0.020 3.993 3.960 0.021 0.000 0.283 38 G C -1.737 173.181 174.900 0.029 0.000 1.007 38 G CA -0.333 44.783 45.100 0.027 0.000 0.821 38 G HN -0.160 8.083 8.290 0.047 0.075 0.505 39 N N -1.762 116.964 118.700 0.043 0.000 3.343 39 N HA -0.006 4.750 4.740 0.027 0.000 0.225 39 N C -1.425 174.134 175.510 0.082 0.000 1.096 39 N CA -0.323 52.756 53.050 0.047 0.000 1.040 39 N CB 1.160 39.678 38.487 0.051 0.000 1.611 39 N HN -0.127 8.074 8.380 0.050 0.209 0.689 40 E N -0.071 120.178 120.200 0.081 0.000 2.082 40 E HA -0.408 4.004 4.350 0.104 0.000 0.215 40 E C 0.271 177.010 176.600 0.233 0.000 1.048 40 E CA 2.520 59.005 56.400 0.142 0.000 0.869 40 E CB -0.014 29.779 29.700 0.157 0.000 0.773 40 E HN 0.339 8.727 8.360 0.046 0.000 0.466 41 H N -0.933 118.151 119.070 0.022 0.000 2.836 41 H HA 0.000 4.559 4.556 0.006 0.000 0.368 41 H C -1.492 173.868 175.328 0.054 0.000 1.164 41 H CA -2.324 53.738 56.048 0.023 0.000 1.425 41 H CB -0.619 29.157 29.762 0.025 0.000 1.414 41 H HN -0.219 8.238 8.280 0.296 0.000 0.614 42 P HA 0.006 4.954 4.420 0.200 -0.408 0.279 42 P C -1.230 176.309 177.300 0.398 0.000 1.239 42 P CA -0.705 62.526 63.100 0.218 0.000 0.789 42 P CB 0.772 32.487 31.700 0.026 0.000 0.933 43 V N -0.410 119.710 119.914 0.344 0.000 2.357 43 V HA 0.277 4.530 4.120 0.221 0.000 0.284 43 V C -1.028 175.018 176.094 -0.079 0.000 1.018 43 V CA -2.099 60.310 62.300 0.182 0.000 0.841 43 V CB 1.253 33.122 31.823 0.076 0.000 0.991 43 V HN 0.353 8.672 8.190 0.273 0.035 0.437 44 L N 8.980 129.977 121.223 -0.377 0.000 2.565 44 L HA 0.392 4.041 4.340 -1.577 -0.256 0.275 44 L C -0.709 175.917 176.870 -0.406 0.000 1.137 44 L CA 0.337 54.612 54.840 -0.940 0.000 0.915 44 L CB -0.044 41.520 42.059 -0.824 0.000 1.232 44 L HN 0.251 8.447 8.230 -0.058 0.000 0.473 45 V N 8.170 127.876 119.914 -0.347 0.000 2.994 45 V HA 0.407 4.434 4.120 -0.155 0.000 0.318 45 V C -1.461 174.518 176.094 -0.191 0.000 1.085 45 V CA -3.037 59.145 62.300 -0.197 0.000 0.998 45 V CB 4.315 36.054 31.823 -0.139 0.000 1.063 45 V HN 1.110 8.923 8.190 -0.420 0.124 0.447 46 K N 4.167 124.490 120.400 -0.128 0.000 2.107 46 K HA 0.272 4.655 4.320 -0.109 -0.128 0.251 46 K C -0.968 175.562 176.600 -0.117 0.000 1.012 46 K CA -1.083 55.143 56.287 -0.102 0.000 0.920 46 K CB 0.814 33.282 32.500 -0.053 0.000 1.033 46 K HN 0.034 8.224 8.250 -0.101 0.000 0.478 47 I N 1.605 122.118 120.570 -0.095 0.000 2.651 47 I HA 0.275 4.389 4.170 -0.094 0.000 0.287 47 I C -2.136 174.016 176.117 0.059 0.000 1.244 47 I CA -1.956 59.274 61.300 -0.116 0.000 1.061 47 I CB 3.815 41.547 38.000 -0.447 0.000 1.286 47 I HN 0.260 8.438 8.210 -0.053 0.000 0.434 48 T N 10.349 124.963 114.554 0.100 0.000 2.855 48 T HA -0.121 4.292 4.350 0.105 0.000 0.314 48 T C -0.875 173.954 174.700 0.216 0.000 1.077 48 T CA 0.926 63.105 62.100 0.133 0.000 1.095 48 T CB 0.394 69.324 68.868 0.103 0.000 0.987 48 T HN 0.434 8.715 8.240 0.069 0.000 0.546 49 L N 3.625 124.907 121.223 0.098 0.000 2.415 49 L HA 0.184 4.546 4.340 0.037 0.000 0.268 49 L C -2.356 174.417 176.870 -0.163 0.000 0.984 49 L CA -1.395 53.437 54.840 -0.014 0.000 0.853 49 L CB 2.583 44.612 42.059 -0.050 0.000 1.215 49 L HN 0.767 8.968 8.230 0.051 0.060 0.419 50 D N 5.953 126.275 120.400 -0.130 0.000 2.423 50 D HA -0.152 4.433 4.640 -0.092 0.000 0.238 50 D C -0.298 175.875 176.300 -0.210 0.000 1.142 50 D CA 1.421 55.343 54.000 -0.129 0.000 0.884 50 D CB 1.905 42.652 40.800 -0.088 0.000 1.199 50 D HN 0.176 8.486 8.370 -0.100 0.000 0.438 51 E N 4.580 124.676 120.200 -0.173 0.000 1.998 51 E HA -0.391 3.925 4.350 -0.286 -0.138 0.221 51 E C 1.114 177.626 176.600 -0.147 0.000 1.018 51 E CA 2.930 59.218 56.400 -0.186 0.000 0.891 51 E CB 0.135 29.779 29.700 -0.093 0.000 0.807 51 E HN 0.139 8.430 8.360 -0.115 0.000 0.523 52 G N -1.770 106.982 108.800 -0.080 0.000 2.545 52 G HA2 -0.304 3.642 3.960 -0.023 0.000 0.222 52 G HA3 -0.304 3.634 3.960 -0.036 0.000 0.222 52 G C 0.258 175.130 174.900 -0.047 0.000 1.126 52 G CA 0.984 46.057 45.100 -0.044 0.000 0.754 52 G HN 0.148 8.397 8.290 -0.068 0.000 0.583 53 Q N 1.743 121.493 119.800 -0.083 0.000 2.274 53 Q HA 0.015 4.316 4.340 -0.065 0.000 0.280 53 Q C -2.019 173.944 176.000 -0.062 0.000 1.047 53 Q CA -1.797 53.951 55.803 -0.091 0.000 0.907 53 Q CB 0.520 29.175 28.738 -0.137 0.000 1.171 53 Q HN -0.119 8.014 8.270 -0.098 0.078 0.381 54 P HA 0.103 4.736 4.420 0.355 0.000 0.279 54 P C -1.377 176.014 177.300 0.152 0.000 1.239 54 P CA -0.644 62.555 63.100 0.164 0.000 0.789 54 P CB 1.049 32.806 31.700 0.096 0.000 0.933 55 A N 2.211 125.285 122.820 0.424 0.000 2.613 55 A HA -0.230 4.358 4.320 0.447 0.000 0.230 55 A C -0.640 176.997 177.584 0.089 0.000 1.051 55 A CA 0.849 53.086 52.037 0.334 0.000 0.754 55 A CB 0.134 19.226 19.000 0.154 0.000 0.979 55 A HN -0.093 8.451 8.150 0.657 0.000 0.510 56 Y N 1.586 121.938 120.300 0.087 0.000 2.815 56 Y HA -0.299 4.338 4.550 0.146 0.000 0.346 56 Y C 0.077 176.040 175.900 0.104 0.000 1.267 56 Y CA 1.713 59.827 58.100 0.023 0.000 1.604 56 Y CB -1.526 36.718 38.460 -0.360 0.000 1.218 56 Y HN 0.012 8.527 8.280 0.391 0.000 0.527 57 A N 5.620 128.631 122.820 0.317 0.000 2.281 57 A HA 0.079 4.500 4.320 0.168 0.000 0.271 57 A C -1.741 176.056 177.584 0.354 0.000 1.196 57 A CA -1.492 50.696 52.037 0.252 0.000 0.807 57 A CB -0.745 18.363 19.000 0.180 0.000 1.138 57 A HN 0.239 8.574 8.150 0.307 0.000 0.506 58 P HA 0.118 4.848 4.420 0.268 -0.149 0.281 58 P C -0.578 176.841 177.300 0.199 0.000 1.252 58 P CA -0.287 62.946 63.100 0.223 0.000 0.778 58 P CB 0.084 31.857 31.700 0.122 0.000 0.895 59 G N 1.476 110.409 108.800 0.221 0.000 2.351 59 G HA2 -0.179 3.796 3.960 0.024 0.000 0.296 59 G HA3 -0.179 3.737 3.960 -0.073 0.000 0.296 59 G C -2.203 172.677 174.900 -0.032 0.000 1.685 59 G CA -0.374 44.741 45.100 0.025 0.000 0.936 59 G HN -0.338 8.145 8.290 0.322 0.000 0.714 60 L N 2.429 123.627 121.223 -0.042 0.000 2.593 60 L HA -0.100 4.448 4.340 0.109 -0.143 0.287 60 L C 0.109 176.885 176.870 -0.156 0.000 1.243 60 L CA 1.379 56.216 54.840 -0.004 0.000 0.890 60 L CB 0.128 42.175 42.059 -0.019 0.000 1.134 60 L HN 0.151 8.360 8.230 -0.035 0.000 0.502 61 Y N 4.508 124.842 120.300 0.056 0.000 2.587 61 Y HA 0.397 5.064 4.550 0.073 -0.074 0.337 61 Y C -0.898 175.025 175.900 0.039 0.000 1.065 61 Y CA -0.758 57.377 58.100 0.058 0.000 1.126 61 Y CB 4.572 43.063 38.460 0.052 0.000 1.279 61 Y HN 1.301 9.576 8.280 0.265 0.164 0.489 62 T N -1.940 112.737 114.554 0.205 0.000 3.109 62 T HA 0.524 5.128 4.350 0.110 -0.188 0.311 62 T C 0.024 174.802 174.700 0.130 0.000 1.011 62 T CA -1.485 60.683 62.100 0.113 0.000 1.026 62 T CB 1.890 70.773 68.868 0.026 0.000 1.047 62 T HN 1.185 9.467 8.240 0.284 0.128 0.448 63 V N 4.280 124.271 119.914 0.129 0.000 3.287 63 V HA -0.248 3.966 4.120 0.158 0.000 0.306 63 V C -0.284 175.878 176.094 0.113 0.000 1.103 63 V CA 0.475 62.869 62.300 0.157 0.000 1.159 63 V CB 0.235 32.188 31.823 0.217 0.000 1.036 63 V HN 0.291 8.555 8.190 0.122 0.000 0.487 64 H N 3.545 122.606 119.070 -0.014 0.000 2.529 64 H HA 0.319 4.788 4.556 -0.145 0.000 0.348 64 H C -0.218 174.704 175.328 -0.676 0.000 1.079 64 H CA -1.474 54.460 56.048 -0.191 0.000 1.198 64 H CB 2.530 32.233 29.762 -0.100 0.000 1.521 64 H HN 0.088 8.390 8.280 0.180 0.086 0.514 65 L N 3.502 124.365 121.223 -0.600 0.000 2.622 65 L HA 0.120 1.279 4.340 -5.302 0.000 0.233 65 L C 1.050 177.420 176.870 -0.834 0.000 1.156 65 L CA 1.198 54.915 54.840 -1.873 0.000 0.866 65 L CB -0.536 41.088 42.059 -0.725 0.000 0.980 65 L HN 0.515 8.648 8.230 -0.163 0.000 0.448 66 S N 1.122 116.556 115.700 -0.442 0.000 2.465 66 S HA -0.264 4.038 4.470 -0.281 0.000 0.241 66 S C 1.157 175.613 174.600 -0.240 0.000 1.000 66 S CA 2.665 60.633 58.200 -0.387 0.000 0.964 66 S CB -0.116 62.715 63.200 -0.614 0.000 0.763 66 S HN -0.357 7.714 8.310 -0.234 0.098 0.512 67 S N 0.578 116.127 115.700 -0.252 0.000 2.535 67 S HA 0.116 4.596 4.470 0.018 0.000 0.214 67 S C -0.471 174.315 174.600 0.310 0.000 0.980 67 S CA 0.904 59.126 58.200 0.037 0.000 0.907 67 S CB 0.478 63.761 63.200 0.138 0.000 0.790 67 S HN -0.650 7.310 8.310 -0.485 0.058 0.510 68 F N 2.563 122.533 119.950 0.033 0.000 2.370 68 F HA 0.210 4.905 4.527 0.027 -0.151 0.319 68 F C 0.197 176.010 175.800 0.023 0.000 1.129 68 F CA -2.166 55.853 58.000 0.031 0.000 1.109 68 F CB 0.814 39.839 39.000 0.043 0.000 1.262 68 F HN -0.147 7.762 8.300 -0.286 0.220 0.534 69 K N -2.065 118.474 120.400 0.231 0.000 2.495 69 K HA 0.342 4.730 4.320 0.113 0.000 0.268 69 K C -2.145 174.515 176.600 0.100 0.000 1.008 69 K CA -1.529 54.834 56.287 0.126 0.000 0.882 69 K CB 3.113 35.665 32.500 0.087 0.000 1.443 69 K HN 0.134 8.515 8.250 0.219 0.000 0.447 70 V N -0.163 119.795 119.914 0.073 0.000 2.487 70 V HA 0.337 4.494 4.120 0.062 0.000 0.298 70 V C -0.344 175.778 176.094 0.048 0.000 1.028 70 V CA -1.172 61.164 62.300 0.060 0.000 0.860 70 V CB 0.435 32.290 31.823 0.054 0.000 0.991 70 V HN 0.303 8.531 8.190 0.064 0.000 0.427 71 G N 6.123 114.953 108.800 0.050 0.000 2.404 71 G HA2 -0.136 3.847 3.960 0.039 0.000 0.253 71 G HA3 -0.136 3.851 3.960 0.046 0.000 0.253 71 G C -2.191 172.756 174.900 0.078 0.000 1.253 71 G CA 0.269 45.400 45.100 0.051 0.000 0.917 71 G HN -0.488 7.835 8.290 0.054 0.000 0.480 72 Q N -0.127 119.729 119.800 0.094 0.000 2.453 72 Q HA -0.301 4.137 4.340 0.162 0.000 0.350 72 Q C -0.967 175.199 176.000 0.276 0.000 1.447 72 Q CA 0.626 56.518 55.803 0.150 0.000 0.968 72 Q CB -0.986 27.808 28.738 0.093 0.000 1.175 72 Q HN 0.216 8.532 8.270 0.076 0.000 0.354 73 F N -2.792 117.159 119.950 0.002 0.000 2.794 73 F HA -0.334 4.194 4.527 0.002 0.000 0.335 73 F C -0.962 174.839 175.800 0.002 0.000 0.653 73 F CA 1.446 59.447 58.000 0.001 0.000 1.266 73 F CB -0.867 38.133 39.000 -0.001 0.000 1.666 73 F HN 0.086 8.511 8.300 0.208 0.000 0.314 74 G N -3.027 105.838 108.800 0.108 0.000 2.325 74 G HA2 -0.370 3.615 3.960 0.041 0.000 0.248 74 G HA3 -0.370 3.611 3.960 0.034 0.000 0.248 74 G C -1.278 173.670 174.900 0.080 0.000 1.108 74 G CA -0.188 44.948 45.100 0.060 0.000 0.881 74 G HN -0.291 7.930 8.290 0.112 0.136 0.494 75 S N 0.910 116.661 115.700 0.085 0.000 2.659 75 S HA 0.190 4.691 4.470 0.052 0.000 0.312 75 S C -0.456 174.167 174.600 0.038 0.000 1.114 75 S CA -0.985 57.251 58.200 0.060 0.000 1.063 75 S CB 2.191 65.427 63.200 0.060 0.000 0.996 75 S HN 0.475 8.720 8.310 0.094 0.122 0.478 76 L N 7.422 128.661 121.223 0.027 0.000 2.506 76 L HA 0.115 4.697 4.340 0.046 -0.214 0.281 76 L C -0.296 176.559 176.870 -0.024 0.000 1.228 76 L CA 0.910 55.763 54.840 0.021 0.000 0.850 76 L CB 1.068 43.141 42.059 0.023 0.000 1.110 76 L HN 0.516 8.763 8.230 0.027 0.000 0.496 77 M N 4.280 123.863 119.600 -0.028 0.000 2.333 77 M HA 0.098 4.494 4.480 -0.141 0.000 0.286 77 M C -1.306 174.947 176.300 -0.078 0.000 1.113 77 M CA -0.900 54.352 55.300 -0.080 0.000 0.959 77 M CB 4.063 36.646 32.600 -0.028 0.000 1.776 77 M HN -0.010 8.295 8.290 0.025 0.000 0.492 78 I N 1.932 122.375 120.570 -0.212 0.000 2.692 78 I HA -0.261 4.012 4.170 0.172 0.000 0.284 78 I C -0.908 175.256 176.117 0.078 0.000 1.159 78 I CA 1.424 62.681 61.300 -0.070 0.000 1.423 78 I CB 0.197 38.070 38.000 -0.212 0.000 1.380 78 I HN 0.405 8.443 8.210 -0.287 0.000 0.580 79 D N 6.419 126.925 120.400 0.176 0.000 2.417 79 D HA 0.080 4.759 4.640 0.065 0.000 0.207 79 D C -0.407 175.950 176.300 0.094 0.000 1.075 79 D CA -0.070 53.991 54.000 0.101 0.000 0.851 79 D CB 2.035 42.889 40.800 0.090 0.000 0.976 79 D HN 0.794 9.208 8.370 0.311 0.142 0.505 80 R N -1.156 119.427 120.500 0.139 0.000 2.179 80 R HA -0.049 4.345 4.340 0.090 0.000 0.172 80 R C -2.570 173.821 176.300 0.152 0.000 1.131 80 R CA -0.297 55.868 56.100 0.109 0.000 0.712 80 R CB -0.703 29.638 30.300 0.068 0.000 1.398 80 R HN -0.921 7.434 8.270 0.219 0.045 0.319 81 L N -0.209 121.151 121.223 0.228 0.000 2.822 81 L HA -0.243 4.397 4.340 0.501 0.000 0.288 81 L C -0.688 176.279 176.870 0.162 0.000 1.182 81 L CA 1.066 56.092 54.840 0.310 0.000 0.936 81 L CB -0.243 41.989 42.059 0.289 0.000 1.269 81 L HN 0.030 8.385 8.230 0.208 0.000 0.476 82 R N 3.497 124.070 120.500 0.121 0.000 2.205 82 R HA 0.068 4.498 4.340 0.150 0.000 0.342 82 R C -1.152 175.273 176.300 0.209 0.000 1.058 82 R CA -1.672 54.507 56.100 0.132 0.000 0.904 82 R CB -0.025 30.296 30.300 0.035 0.000 1.089 82 R HN 0.035 8.346 8.270 0.068 0.000 0.471 83 L N 5.036 126.384 121.223 0.209 0.000 2.453 83 L HA -0.076 4.367 4.340 0.172 0.000 0.261 83 L C -0.832 176.348 176.870 0.515 0.000 1.179 83 L CA 0.174 55.133 54.840 0.198 0.000 0.813 83 L CB 1.253 43.098 42.059 -0.356 0.000 1.110 83 L HN 0.074 8.416 8.230 0.188 0.000 0.466 84 V N -3.684 116.552 119.914 0.536 0.000 3.077 84 V HA 0.494 4.973 4.120 0.599 0.000 0.299 84 V C -2.884 173.383 176.094 0.289 0.000 1.276 84 V CA -3.950 58.641 62.300 0.486 0.000 0.993 84 V CB 1.653 33.640 31.823 0.273 0.000 1.076 84 V HN 0.002 8.472 8.190 0.466 0.000 0.434 85 P HA 0.094 3.722 4.420 -1.563 -0.145 0.268 85 P C -1.130 176.006 177.300 -0.273 0.000 1.204 85 P CA -0.568 62.109 63.100 -0.704 0.000 0.768 85 P CB -0.158 31.215 31.700 -0.545 0.000 0.842 86 A N 4.363 127.039 122.820 -0.240 0.000 2.484 86 A HA -0.239 4.039 4.320 -0.070 0.000 0.268 86 A C -1.240 176.288 177.584 -0.094 0.000 1.114 86 A CA 0.761 52.736 52.037 -0.104 0.000 0.780 86 A CB 0.254 19.217 19.000 -0.062 0.000 1.061 86 A HN 0.790 8.639 8.150 -0.333 0.101 0.505 87 K N 0.000 120.358 120.400 -0.069 0.000 2.780 87 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 87 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 87 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 87 K HN 0.000 8.211 8.250 -0.065 0.000 0.543