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 2joq_1_A DATA FIRST_RESID 1 DATA SEQUENCE QGHMPSDSKK PTIIYPCLWD YRVIMTTKDT STLKELLETY QRPFKLEFKN DATA SEQUENCE TSKNAKFYSF NVSMEVSNES ERNEIFQKIS QLDKVVQTLG S 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 Q HA 0.000 4.358 4.340 0.029 0.000 0.214 1 Q C 0.000 176.018 176.000 0.030 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 2 G N 1.399 110.229 108.800 0.050 0.000 2.796 2 G HA2 -0.059 3.953 3.960 0.088 0.000 0.571 2 G HA3 -0.059 3.906 3.960 0.009 0.000 0.571 2 G C -1.530 173.437 174.900 0.111 0.000 1.370 2 G CA 0.272 45.407 45.100 0.058 0.000 0.856 2 G HN 1.834 10.157 8.290 0.056 0.000 0.538 3 H N -1.850 117.221 119.070 0.002 0.000 2.961 3 H HA 0.076 4.634 4.556 0.002 0.000 0.371 3 H C -1.072 174.257 175.328 0.002 0.000 1.190 3 H CA -1.179 54.870 56.048 0.002 0.000 1.138 3 H CB 1.348 31.112 29.762 0.002 0.000 1.816 3 H HN -0.026 8.166 8.280 -0.145 0.000 0.551 4 M N 2.457 122.071 119.600 0.024 0.000 2.226 4 M HA 0.085 4.512 4.480 -0.089 0.000 0.324 4 M C -1.144 175.166 176.300 0.016 0.000 1.112 4 M CA -1.126 54.160 55.300 -0.024 0.000 1.176 4 M CB -0.178 32.436 32.600 0.023 0.000 1.430 4 M HN 0.175 8.530 8.290 0.108 0.000 0.462 5 P HA 0.069 4.517 4.420 0.045 0.000 0.280 5 P C -0.887 176.457 177.300 0.073 0.000 1.278 5 P CA -0.428 62.688 63.100 0.027 0.000 0.787 5 P CB 0.572 32.269 31.700 -0.004 0.000 1.163 6 S N -3.280 112.459 115.700 0.066 0.000 2.597 6 S HA -0.042 4.463 4.470 0.059 0.000 0.224 6 S C -0.855 173.765 174.600 0.033 0.000 0.955 6 S CA 0.293 58.525 58.200 0.053 0.000 0.933 6 S CB 0.126 63.355 63.200 0.048 0.000 0.788 6 S HN 0.007 8.352 8.310 0.059 0.000 0.488 7 D N 0.999 121.414 120.400 0.026 0.000 2.304 7 D HA -0.017 4.632 4.640 0.015 0.000 0.247 7 D C -0.358 175.951 176.300 0.016 0.000 1.089 7 D CA 1.202 55.212 54.000 0.016 0.000 0.910 7 D CB 0.844 41.650 40.800 0.010 0.000 1.199 7 D HN -0.526 7.766 8.370 0.027 0.094 0.426 8 S N -0.844 114.864 115.700 0.013 0.000 3.561 8 S HA -0.377 4.099 4.470 0.011 0.000 0.318 8 S C -1.050 173.560 174.600 0.017 0.000 1.181 8 S CA 0.891 59.099 58.200 0.013 0.000 0.916 8 S CB -0.571 62.635 63.200 0.011 0.000 0.966 8 S HN 0.314 8.630 8.310 0.011 0.000 0.550 9 K N 1.902 122.314 120.400 0.019 0.000 2.447 9 K HA -0.197 4.138 4.320 0.025 0.000 0.281 9 K C 0.169 176.783 176.600 0.023 0.000 1.031 9 K CA 0.390 56.691 56.287 0.023 0.000 1.019 9 K CB 0.586 33.100 32.500 0.023 0.000 0.918 9 K HN -0.421 7.810 8.250 0.018 0.029 0.476 10 K N 7.579 127.996 120.400 0.027 0.000 2.436 10 K HA 0.064 4.403 4.320 0.032 0.000 0.282 10 K C -1.534 175.088 176.600 0.037 0.000 1.044 10 K CA -1.332 54.975 56.287 0.033 0.000 1.028 10 K CB -0.506 32.015 32.500 0.036 0.000 0.919 10 K HN 0.202 8.468 8.250 0.026 0.000 0.474 11 P HA 0.021 4.458 4.420 0.029 0.000 0.272 11 P C -0.946 176.385 177.300 0.051 0.000 1.223 11 P CA -0.560 62.561 63.100 0.036 0.000 0.784 11 P CB 0.647 32.363 31.700 0.027 0.000 0.923 12 T N 2.559 117.139 114.554 0.044 0.000 2.799 12 T HA -0.052 4.342 4.350 0.074 0.000 0.296 12 T C -0.163 174.572 174.700 0.058 0.000 0.947 12 T CA 0.681 62.816 62.100 0.057 0.000 1.141 12 T CB 0.054 68.948 68.868 0.044 0.000 0.891 12 T HN -0.049 8.210 8.240 0.033 0.000 0.533 13 I N 5.729 126.355 120.570 0.093 0.000 2.359 13 I HA 0.094 4.264 4.170 0.001 0.000 0.294 13 I C -0.713 175.393 176.117 -0.019 0.000 0.987 13 I CA -1.666 59.652 61.300 0.029 0.000 1.225 13 I CB 1.108 39.144 38.000 0.059 0.000 1.366 13 I HN 0.301 8.594 8.210 0.139 0.000 0.466 14 I N 6.550 127.058 120.570 -0.104 0.000 2.308 14 I HA 0.012 4.207 4.170 0.041 0.000 0.293 14 I C -0.881 175.148 176.117 -0.146 0.000 1.078 14 I CA -0.886 60.382 61.300 -0.053 0.000 1.292 14 I CB -1.653 36.329 38.000 -0.031 0.000 1.423 14 I HN 0.180 8.322 8.210 -0.113 0.000 0.493 15 Y N 8.590 128.919 120.300 0.049 0.000 2.387 15 Y HA 0.288 4.876 4.550 0.064 0.000 0.330 15 Y C -0.777 175.145 175.900 0.037 0.000 1.133 15 Y CA -2.700 55.428 58.100 0.046 0.000 1.152 15 Y CB 1.489 39.964 38.460 0.024 0.000 1.215 15 Y HN -0.103 8.344 8.280 0.277 0.000 0.466 16 P HA 0.565 5.372 4.420 0.325 -0.193 0.276 16 P C -1.910 175.443 177.300 0.089 0.000 1.244 16 P CA -0.737 62.477 63.100 0.191 0.000 0.801 16 P CB 1.456 33.241 31.700 0.141 0.000 1.006 17 C N -0.527 118.823 119.300 0.083 0.000 3.303 17 C HA 0.243 4.725 4.460 0.036 0.000 0.340 17 C C -2.036 173.012 174.990 0.096 0.000 1.274 17 C CA -2.028 57.012 59.018 0.036 0.000 1.234 17 C CB 2.311 30.018 27.740 -0.056 0.000 1.532 17 C HN 0.385 8.708 8.230 0.155 0.000 0.483 18 L N 4.075 125.340 121.223 0.069 0.000 2.477 18 L HA 0.019 4.539 4.340 0.145 -0.094 0.272 18 L C -0.562 176.366 176.870 0.097 0.000 1.157 18 L CA 0.538 55.434 54.840 0.094 0.000 0.889 18 L CB 0.196 42.282 42.059 0.044 0.000 1.158 18 L HN 0.248 8.499 8.230 0.034 0.000 0.473 19 W N 7.192 128.461 121.300 -0.051 0.000 2.606 19 W HA 0.185 4.722 4.660 -0.205 0.000 0.332 19 W C -2.248 174.109 176.519 -0.269 0.000 1.052 19 W CA -0.872 56.356 57.345 -0.196 0.000 1.223 19 W CB 3.794 33.113 29.460 -0.236 0.000 1.383 19 W HN 0.782 9.148 8.180 0.310 0.000 0.524 20 D N 4.791 124.815 120.400 -0.627 0.000 2.256 20 D HA 0.421 5.181 4.640 -0.074 -0.164 0.240 20 D C -1.350 174.736 176.300 -0.356 0.000 1.062 20 D CA -1.156 52.641 54.000 -0.339 0.000 0.832 20 D CB 2.361 42.977 40.800 -0.306 0.000 1.135 20 D HN 0.074 7.698 8.370 -1.244 0.000 0.484 21 Y N 4.577 124.963 120.300 0.144 0.000 2.393 21 Y HA 0.129 4.809 4.550 0.216 0.000 0.341 21 Y C -1.161 174.834 175.900 0.157 0.000 0.988 21 Y CA -1.099 57.121 58.100 0.200 0.000 1.078 21 Y CB 3.037 41.650 38.460 0.255 0.000 1.203 21 Y HN 0.992 9.339 8.280 0.291 0.108 0.453 22 R N 3.522 124.197 120.500 0.292 0.000 2.229 22 R HA 0.474 5.072 4.340 0.204 -0.136 0.332 22 R C -1.725 174.726 176.300 0.252 0.000 0.989 22 R CA -1.753 54.478 56.100 0.217 0.000 0.842 22 R CB 1.000 31.378 30.300 0.129 0.000 1.119 22 R HN 0.100 8.550 8.270 0.300 0.000 0.456 23 V N 8.097 128.171 119.914 0.266 0.000 2.326 23 V HA 0.210 4.467 4.120 0.228 0.000 0.281 23 V C -1.585 174.708 176.094 0.332 0.000 1.015 23 V CA -0.516 61.948 62.300 0.273 0.000 0.823 23 V CB 1.140 33.116 31.823 0.256 0.000 1.009 23 V HN 0.735 9.093 8.190 0.280 0.000 0.436 24 I N 8.711 129.429 120.570 0.246 0.000 2.297 24 I HA 0.436 4.982 4.170 0.270 -0.215 0.291 24 I C -1.009 175.298 176.117 0.316 0.000 1.033 24 I CA -0.679 60.768 61.300 0.246 0.000 1.253 24 I CB 0.282 38.348 38.000 0.110 0.000 1.396 24 I HN 0.062 8.387 8.210 0.191 0.000 0.476 25 M N 6.302 126.189 119.600 0.479 0.000 2.664 25 M HA 0.636 5.472 4.480 0.337 -0.153 0.314 25 M C 0.219 176.840 176.300 0.534 0.000 1.200 25 M CA -1.104 54.474 55.300 0.463 0.000 0.916 25 M CB 4.543 37.415 32.600 0.455 0.000 1.717 25 M HN 0.666 9.312 8.290 0.594 0.000 0.470 26 T N -2.431 112.366 114.554 0.406 0.000 3.235 26 T HA 0.189 4.870 4.350 0.250 -0.181 0.251 26 T C -0.379 174.610 174.700 0.480 0.000 1.060 26 T CA -0.130 62.174 62.100 0.340 0.000 0.949 26 T CB 0.346 69.305 68.868 0.151 0.000 1.020 26 T HN 0.179 8.610 8.240 0.317 0.000 0.564 27 T N -0.447 114.413 114.554 0.509 0.000 2.909 27 T HA 0.109 4.590 4.350 0.220 0.000 0.299 27 T C -1.159 173.564 174.700 0.040 0.000 1.073 27 T CA -2.088 60.153 62.100 0.235 0.000 0.999 27 T CB 1.768 70.708 68.868 0.121 0.000 1.098 27 T HN -0.666 7.818 8.240 0.573 0.099 0.477 28 K N 2.753 122.991 120.400 -0.270 0.000 2.379 28 K HA 0.076 4.385 4.320 -0.018 0.000 0.194 28 K C -0.254 176.280 176.600 -0.110 0.000 1.031 28 K CA 0.473 56.608 56.287 -0.254 0.000 1.037 28 K CB 0.278 32.502 32.500 -0.459 0.000 0.824 28 K HN 0.275 8.380 8.250 -0.242 0.000 0.516 29 D N 0.893 121.239 120.400 -0.090 0.000 2.558 29 D HA 0.049 4.638 4.640 -0.085 0.000 0.221 29 D C -1.110 175.127 176.300 -0.105 0.000 1.143 29 D CA -0.442 53.510 54.000 -0.080 0.000 1.010 29 D CB -0.511 40.260 40.800 -0.050 0.000 1.068 29 D HN -0.525 7.749 8.370 -0.070 0.054 0.511 30 T N 5.791 120.238 114.554 -0.178 0.000 2.782 30 T HA 0.098 4.317 4.350 -0.220 0.000 0.298 30 T C -0.443 174.170 174.700 -0.144 0.000 0.944 30 T CA -0.426 61.526 62.100 -0.248 0.000 1.001 30 T CB -0.407 68.148 68.868 -0.522 0.000 0.932 30 T HN -0.411 7.690 8.240 -0.176 0.032 0.524 31 S N 8.881 124.519 115.700 -0.102 0.000 2.942 31 S HA 0.079 4.519 4.470 -0.051 0.000 0.220 31 S C 1.608 176.165 174.600 -0.071 0.000 0.945 31 S CA 1.080 59.240 58.200 -0.065 0.000 0.851 31 S CB 0.844 64.017 63.200 -0.045 0.000 0.820 31 S HN -0.011 8.239 8.310 -0.099 0.000 0.624 32 T N 6.156 120.668 114.554 -0.069 0.000 2.721 32 T HA -0.356 3.959 4.350 -0.059 0.000 0.268 32 T C 1.747 176.390 174.700 -0.095 0.000 1.038 32 T CA 4.444 66.502 62.100 -0.069 0.000 1.145 32 T CB -0.504 68.329 68.868 -0.058 0.000 0.858 32 T HN 0.289 8.492 8.240 -0.062 0.000 0.459 33 L N 0.080 121.232 121.223 -0.119 0.000 2.012 33 L HA -0.355 3.903 4.340 -0.136 0.000 0.210 33 L C 1.329 178.079 176.870 -0.199 0.000 1.073 33 L CA 3.574 58.324 54.840 -0.150 0.000 0.748 33 L CB -0.378 41.577 42.059 -0.174 0.000 0.891 33 L HN 0.102 8.242 8.230 -0.120 0.019 0.431 34 K N -2.221 118.073 120.400 -0.176 0.000 2.103 34 K HA -0.305 3.710 4.320 -0.509 0.000 0.204 34 K C 2.388 178.867 176.600 -0.202 0.000 1.052 34 K CA 3.252 59.398 56.287 -0.235 0.000 0.945 34 K CB -0.386 32.130 32.500 0.026 0.000 0.722 34 K HN -0.488 7.683 8.250 -0.132 0.000 0.443 35 E N -0.091 120.049 120.200 -0.100 0.000 2.038 35 E HA -0.318 4.017 4.350 -0.025 0.000 0.195 35 E C 2.512 179.070 176.600 -0.070 0.000 1.000 35 E CA 3.042 59.407 56.400 -0.059 0.000 0.803 35 E CB -0.305 29.367 29.700 -0.047 0.000 0.750 35 E HN 0.076 8.382 8.360 -0.089 0.000 0.448 36 L N -3.686 117.486 121.223 -0.085 0.000 2.131 36 L HA -0.196 4.125 4.340 -0.033 0.000 0.210 36 L C 2.361 179.260 176.870 0.049 0.000 1.092 36 L CA 3.313 58.132 54.840 -0.036 0.000 0.759 36 L CB -0.709 41.321 42.059 -0.048 0.000 0.903 36 L HN -0.182 7.987 8.230 -0.103 0.000 0.435 37 L N -1.332 119.813 121.223 -0.129 0.000 2.072 37 L HA -0.273 4.036 4.340 -0.052 0.000 0.205 37 L C 2.830 179.709 176.870 0.017 0.000 1.079 37 L CA 2.814 57.533 54.840 -0.203 0.000 0.752 37 L CB -0.603 40.931 42.059 -0.875 0.000 0.906 37 L HN -0.740 7.223 8.230 -0.241 0.122 0.436 38 E N -1.187 118.992 120.200 -0.034 0.000 2.204 38 E HA -0.266 4.240 4.350 0.260 0.000 0.195 38 E C 2.746 179.412 176.600 0.110 0.000 0.990 38 E CA 2.746 59.227 56.400 0.135 0.000 0.821 38 E CB -0.090 29.694 29.700 0.139 0.000 0.750 38 E HN 0.284 8.478 8.360 -0.141 0.082 0.477 39 T N -0.316 114.264 114.554 0.043 0.000 2.881 39 T HA -0.281 4.042 4.350 -0.045 0.000 0.270 39 T C 1.012 175.646 174.700 -0.110 0.000 1.068 39 T CA 3.253 65.310 62.100 -0.072 0.000 1.131 39 T CB -0.426 68.329 68.868 -0.189 0.000 0.871 39 T HN -0.329 7.900 8.240 0.037 0.032 0.479 40 Y N -0.301 120.000 120.300 0.001 0.000 2.583 40 Y HA -0.099 4.457 4.550 0.011 0.000 0.293 40 Y C -0.434 175.492 175.900 0.044 0.000 1.157 40 Y CA 0.708 58.819 58.100 0.019 0.000 1.315 40 Y CB -0.122 38.351 38.460 0.022 0.000 1.021 40 Y HN -0.500 7.837 8.280 0.323 0.137 0.536 41 Q N -6.822 113.085 119.800 0.179 0.000 2.406 41 Q HA -0.443 4.035 4.340 0.128 -0.061 0.236 41 Q C -0.515 175.579 176.000 0.157 0.000 0.799 41 Q CA 1.475 57.360 55.803 0.137 0.000 1.286 41 Q CB -2.592 26.197 28.738 0.084 0.000 1.615 41 Q HN 0.110 8.276 8.270 0.171 0.206 0.621 42 R N -1.270 119.357 120.500 0.211 0.000 2.720 42 R HA 0.537 4.963 4.340 0.143 0.000 0.272 42 R C -1.962 174.483 176.300 0.241 0.000 0.991 42 R CA -2.582 53.631 56.100 0.188 0.000 1.010 42 R CB 0.211 30.614 30.300 0.172 0.000 1.141 42 R HN -0.379 7.975 8.270 0.263 0.073 0.494 43 P HA 0.110 4.560 4.420 0.050 0.000 0.274 43 P C -1.749 175.694 177.300 0.239 0.000 1.246 43 P CA -0.413 62.756 63.100 0.114 0.000 0.795 43 P CB 0.488 32.204 31.700 0.026 0.000 1.006 44 F N -6.880 113.101 119.950 0.052 0.000 2.703 44 F HA 0.436 5.105 4.527 0.067 -0.102 0.308 44 F C -2.314 173.522 175.800 0.061 0.000 1.126 44 F CA -1.743 56.294 58.000 0.061 0.000 0.959 44 F CB 2.627 41.662 39.000 0.058 0.000 1.297 44 F HN -0.368 7.691 8.300 -0.402 0.000 0.441 45 K N 2.285 122.811 120.400 0.209 0.000 2.234 45 K HA 0.331 4.651 4.320 -0.000 0.000 0.277 45 K C -1.988 174.766 176.600 0.257 0.000 1.038 45 K CA -1.124 55.239 56.287 0.126 0.000 0.888 45 K CB 2.229 34.793 32.500 0.106 0.000 1.091 45 K HN 0.603 8.918 8.250 0.288 0.108 0.467 46 L N 7.448 128.795 121.223 0.208 0.000 2.280 46 L HA 0.539 5.182 4.340 0.309 -0.117 0.287 46 L C -0.943 176.059 176.870 0.220 0.000 1.023 46 L CA -1.001 53.998 54.840 0.266 0.000 0.819 46 L CB 0.616 42.848 42.059 0.289 0.000 1.212 46 L HN 0.476 8.756 8.230 0.085 0.000 0.420 47 E N 5.484 125.842 120.200 0.264 0.000 2.336 47 E HA 0.375 4.866 4.350 0.234 0.000 0.267 47 E C -2.145 174.688 176.600 0.389 0.000 0.906 47 E CA -2.325 54.230 56.400 0.258 0.000 0.781 47 E CB 4.199 34.001 29.700 0.169 0.000 1.261 47 E HN 0.713 9.245 8.360 0.288 0.000 0.436 48 F N 4.187 124.240 119.950 0.171 0.000 2.427 48 F HA 0.332 4.918 4.527 0.098 0.000 0.348 48 F C -0.726 175.091 175.800 0.028 0.000 1.125 48 F CA -1.306 56.754 58.000 0.099 0.000 0.989 48 F CB 2.025 41.076 39.000 0.085 0.000 1.165 48 F HN 0.347 8.858 8.300 0.352 0.000 0.442 49 K N 7.408 127.460 120.400 -0.580 0.000 2.056 49 K HA -0.016 4.163 4.320 -0.235 0.000 0.205 49 K C 0.003 176.215 176.600 -0.647 0.000 1.035 49 K CA 0.529 56.552 56.287 -0.441 0.000 0.955 49 K CB 0.779 33.120 32.500 -0.265 0.000 0.769 49 K HN 0.578 8.473 8.250 -0.592 0.000 0.447 50 N N -3.995 114.146 118.700 -0.930 0.000 3.185 50 N HA 0.164 4.595 4.740 -0.515 0.000 0.238 50 N C -2.833 172.400 175.510 -0.461 0.000 1.451 50 N CA 0.562 53.258 53.050 -0.591 0.000 0.888 50 N CB 2.674 41.009 38.487 -0.254 0.000 1.413 50 N HN -0.758 6.997 8.380 -1.041 0.000 0.511 51 T N 0.287 114.790 114.554 -0.086 0.000 2.900 51 T HA 0.774 5.279 4.350 -0.015 -0.164 0.295 51 T C -0.649 174.049 174.700 -0.004 0.000 1.044 51 T CA -2.383 59.740 62.100 0.038 0.000 0.995 51 T CB 2.122 71.156 68.868 0.277 0.000 1.072 51 T HN 0.029 8.250 8.240 -0.032 0.000 0.473 52 S N 4.585 120.276 115.700 -0.015 0.000 2.580 52 S HA -0.032 4.459 4.470 0.034 0.000 0.261 52 S C 1.844 176.441 174.600 -0.005 0.000 1.366 52 S CA 0.562 58.778 58.200 0.027 0.000 0.996 52 S CB 0.783 64.072 63.200 0.149 0.000 0.902 52 S HN 0.531 8.818 8.310 -0.037 0.000 0.566 53 K N 0.540 120.946 120.400 0.010 0.000 2.362 53 K HA -0.192 4.132 4.320 0.006 0.000 0.200 53 K C 0.809 177.400 176.600 -0.015 0.000 1.046 53 K CA 2.111 58.400 56.287 0.002 0.000 0.952 53 K CB -0.825 31.680 32.500 0.009 0.000 0.753 53 K HN 0.527 8.795 8.250 0.029 0.000 0.466 54 N N -3.194 115.480 118.700 -0.043 0.000 2.230 54 N HA -0.031 4.682 4.740 -0.046 0.000 0.202 54 N C -1.451 173.989 175.510 -0.118 0.000 1.119 54 N CA -0.957 52.049 53.050 -0.073 0.000 0.851 54 N CB -0.105 38.326 38.487 -0.093 0.000 0.990 54 N HN -0.557 7.751 8.380 -0.038 0.048 0.497 55 A N -2.512 120.231 122.820 -0.128 0.000 2.826 55 A HA -0.466 3.801 4.320 -0.174 -0.051 0.274 55 A C -0.613 176.696 177.584 -0.458 0.000 1.443 55 A CA 1.284 53.211 52.037 -0.184 0.000 0.833 55 A CB -2.041 16.954 19.000 -0.008 0.000 1.023 55 A HN 0.270 8.164 8.150 -0.088 0.204 0.600 56 K N -2.147 117.941 120.400 -0.521 0.000 2.128 56 K HA -0.090 3.905 4.320 -0.541 0.000 0.202 56 K C -0.917 175.098 176.600 -0.974 0.000 1.050 56 K CA 1.422 57.263 56.287 -0.743 0.000 0.966 56 K CB 1.074 33.039 32.500 -0.892 0.000 0.759 56 K HN -0.419 7.567 8.250 -0.390 0.030 0.454 57 F N -2.408 117.285 119.950 -0.427 0.000 2.426 57 F HA 0.256 4.650 4.527 -0.222 0.000 0.348 57 F C -1.035 174.528 175.800 -0.396 0.000 1.124 57 F CA -1.839 55.974 58.000 -0.312 0.000 1.008 57 F CB 0.924 39.844 39.000 -0.133 0.000 1.139 57 F HN -0.236 7.785 8.300 -0.466 0.000 0.452 58 Y N 3.310 123.719 120.300 0.181 0.000 2.342 58 Y HA 0.198 4.784 4.550 0.061 0.000 0.338 58 Y C -0.316 175.453 175.900 -0.218 0.000 0.965 58 Y CA -1.342 56.759 58.100 0.002 0.000 1.159 58 Y CB 0.366 38.803 38.460 -0.037 0.000 1.157 58 Y HN 1.064 9.358 8.280 0.199 0.105 0.486 59 S N 4.345 119.917 115.700 -0.213 0.000 2.416 59 S HA 0.110 4.563 4.470 -0.028 0.000 0.287 59 S C -1.159 173.234 174.600 -0.344 0.000 1.139 59 S CA 0.875 58.947 58.200 -0.212 0.000 1.058 59 S CB -0.007 63.071 63.200 -0.203 0.000 0.967 59 S HN 0.779 8.942 8.310 -0.245 0.000 0.495 60 F N 5.472 125.509 119.950 0.145 0.000 2.425 60 F HA 0.370 5.123 4.527 0.195 -0.109 0.331 60 F C -0.825 175.050 175.800 0.125 0.000 1.085 60 F CA -1.304 56.801 58.000 0.175 0.000 1.028 60 F CB 2.974 42.105 39.000 0.218 0.000 1.177 60 F HN 0.879 9.224 8.300 0.256 0.108 0.487 61 N N 1.946 120.841 118.700 0.325 0.000 2.407 61 N HA 0.446 5.435 4.740 0.206 -0.124 0.277 61 N C -1.743 173.919 175.510 0.254 0.000 0.995 61 N CA -0.766 52.419 53.050 0.225 0.000 0.903 61 N CB 2.935 41.502 38.487 0.134 0.000 1.218 61 N HN 0.802 9.298 8.380 0.389 0.118 0.487 62 V N 6.683 126.756 119.914 0.264 0.000 2.555 62 V HA 0.909 5.402 4.120 0.280 -0.205 0.302 62 V C -1.333 174.949 176.094 0.314 0.000 1.038 62 V CA -2.026 60.446 62.300 0.287 0.000 0.887 62 V CB 3.087 35.062 31.823 0.254 0.000 0.991 62 V HN 0.781 9.135 8.190 0.272 0.000 0.434 63 S N 6.443 122.316 115.700 0.289 0.000 2.672 63 S HA 0.899 5.763 4.470 0.273 -0.230 0.291 63 S C -1.275 173.490 174.600 0.275 0.000 1.145 63 S CA -0.531 57.818 58.200 0.248 0.000 1.013 63 S CB 2.174 65.455 63.200 0.135 0.000 1.017 63 S HN 0.308 8.797 8.310 0.299 0.000 0.487 64 M N 1.357 121.139 119.600 0.302 0.000 2.575 64 M HA 0.572 5.196 4.480 0.241 0.000 0.284 64 M C -2.163 174.268 176.300 0.219 0.000 1.253 64 M CA -0.763 54.689 55.300 0.253 0.000 0.861 64 M CB 4.465 37.185 32.600 0.199 0.000 1.733 64 M HN 0.339 8.846 8.290 0.361 0.000 0.462 65 E N 1.500 121.797 120.200 0.161 0.000 2.257 65 E HA 0.067 4.689 4.350 0.154 -0.180 0.278 65 E C -0.067 176.615 176.600 0.135 0.000 1.049 65 E CA 0.498 56.984 56.400 0.143 0.000 0.876 65 E CB 0.159 29.927 29.700 0.114 0.000 1.035 65 E HN 0.458 8.911 8.360 0.154 0.000 0.419 66 V N 2.111 122.138 119.914 0.188 0.000 2.398 66 V HA 0.371 4.548 4.120 0.094 0.000 0.286 66 V C -0.427 175.822 176.094 0.257 0.000 1.026 66 V CA -2.044 60.368 62.300 0.186 0.000 0.868 66 V CB 1.155 33.114 31.823 0.226 0.000 0.982 66 V HN 0.506 8.829 8.190 0.222 0.000 0.443 67 S N 7.511 123.304 115.700 0.155 0.000 2.501 67 S HA -0.003 4.585 4.470 0.197 0.000 0.220 67 S C -0.465 174.169 174.600 0.057 0.000 0.997 67 S CA 1.422 59.707 58.200 0.142 0.000 0.919 67 S CB 0.187 63.438 63.200 0.085 0.000 0.778 67 S HN 0.576 9.234 8.310 0.096 -0.290 0.523 68 N N -2.081 116.551 118.700 -0.115 0.000 3.039 68 N HA 0.196 4.452 4.740 -0.806 0.000 0.257 68 N C -0.815 174.273 175.510 -0.703 0.000 1.497 68 N CA -0.558 52.190 53.050 -0.505 0.000 0.861 68 N CB 0.916 39.242 38.487 -0.267 0.000 1.479 68 N HN -0.892 7.560 8.380 -0.037 -0.095 0.547 69 E N -0.817 118.916 120.200 -0.779 0.000 2.216 69 E HA -0.263 3.743 4.350 -0.574 0.000 0.192 69 E C 1.242 177.680 176.600 -0.269 0.000 0.988 69 E CA 2.420 58.494 56.400 -0.543 0.000 0.834 69 E CB 0.147 29.597 29.700 -0.416 0.000 0.772 69 E HN 0.404 8.350 8.360 -0.691 0.000 0.479 70 S N 0.177 115.756 115.700 -0.202 0.000 2.356 70 S HA -0.302 4.116 4.470 -0.086 0.000 0.223 70 S C 2.051 176.617 174.600 -0.056 0.000 1.032 70 S CA 3.734 61.874 58.200 -0.100 0.000 1.005 70 S CB -0.282 62.876 63.200 -0.071 0.000 0.867 70 S HN -0.404 7.865 8.310 -0.236 -0.102 0.449 71 E N 1.424 121.592 120.200 -0.054 0.000 2.058 71 E HA -0.344 4.249 4.350 0.055 -0.210 0.194 71 E C 2.257 178.838 176.600 -0.031 0.000 0.997 71 E CA 3.006 59.400 56.400 -0.010 0.000 0.801 71 E CB -0.401 29.290 29.700 -0.015 0.000 0.746 71 E HN -0.291 8.332 8.360 -0.085 -0.314 0.450 72 R N -1.611 118.849 120.500 -0.068 0.000 2.139 72 R HA -0.291 4.099 4.340 0.084 0.000 0.243 72 R C 2.378 178.683 176.300 0.008 0.000 1.145 72 R CA 2.763 58.819 56.100 -0.073 0.000 0.976 72 R CB -0.485 29.601 30.300 -0.358 0.000 0.866 72 R HN -0.676 7.455 8.270 -0.116 0.069 0.449 73 N N -1.055 117.637 118.700 -0.014 0.000 2.220 73 N HA -0.129 4.686 4.740 0.124 0.000 0.182 73 N C 1.782 177.370 175.510 0.130 0.000 1.023 73 N CA 3.125 56.219 53.050 0.075 0.000 0.856 73 N CB 0.572 39.073 38.487 0.024 0.000 0.997 73 N HN -0.455 7.762 8.380 -0.059 0.128 0.429 74 E N 1.292 121.533 120.200 0.067 0.000 2.077 74 E HA -0.234 4.378 4.350 0.058 -0.228 0.193 74 E C 2.567 179.199 176.600 0.053 0.000 0.989 74 E CA 2.772 59.211 56.400 0.065 0.000 0.800 74 E CB -0.351 29.394 29.700 0.075 0.000 0.746 74 E HN 0.059 8.441 8.360 0.038 0.000 0.452 75 I N -0.372 120.210 120.570 0.019 0.000 2.226 75 I HA -0.438 3.713 4.170 -0.033 0.000 0.245 75 I C 1.923 177.961 176.117 -0.132 0.000 1.100 75 I CA 3.705 64.944 61.300 -0.102 0.000 1.374 75 I CB -0.180 37.636 38.000 -0.307 0.000 1.057 75 I HN 0.119 8.340 8.210 0.018 0.000 0.413 76 F N 0.034 119.875 119.950 -0.181 0.000 2.216 76 F HA -0.475 3.956 4.527 -0.160 0.000 0.300 76 F C 1.319 177.098 175.800 -0.034 0.000 1.085 76 F CA 3.333 61.286 58.000 -0.079 0.000 1.326 76 F CB -0.031 39.027 39.000 0.096 0.000 1.027 76 F HN -0.869 7.449 8.300 0.150 0.073 0.497 77 Q N -1.441 118.294 119.800 -0.110 0.000 2.123 77 Q HA -0.319 3.830 4.340 -0.319 0.000 0.199 77 Q C 2.454 178.350 176.000 -0.173 0.000 0.966 77 Q CA 2.691 58.387 55.803 -0.178 0.000 0.845 77 Q CB 0.123 28.840 28.738 -0.036 0.000 0.907 77 Q HN -0.244 7.928 8.270 0.055 0.132 0.439 78 K N 0.127 120.454 120.400 -0.120 0.000 2.148 78 K HA -0.227 4.043 4.320 -0.084 0.000 0.204 78 K C 3.021 179.538 176.600 -0.137 0.000 1.050 78 K CA 2.971 59.197 56.287 -0.101 0.000 0.942 78 K CB -0.252 32.215 32.500 -0.055 0.000 0.724 78 K HN -0.218 7.887 8.250 -0.087 0.093 0.446 79 I N -1.619 118.836 120.570 -0.191 0.000 2.454 79 I HA -0.387 3.702 4.170 -0.134 0.000 0.254 79 I C 1.065 177.075 176.117 -0.179 0.000 1.156 79 I CA 3.209 64.401 61.300 -0.179 0.000 1.433 79 I CB -0.297 37.596 38.000 -0.178 0.000 1.082 79 I HN -0.016 7.959 8.210 -0.213 0.107 0.432 80 S N -2.196 113.351 115.700 -0.255 0.000 2.593 80 S HA -0.125 4.252 4.470 -0.155 0.000 0.217 80 S C 0.797 175.328 174.600 -0.116 0.000 0.966 80 S CA 1.396 59.476 58.200 -0.200 0.000 0.914 80 S CB -0.788 62.245 63.200 -0.279 0.000 0.776 80 S HN -0.594 7.388 8.310 -0.323 0.134 0.523 81 Q N -0.052 119.686 119.800 -0.105 0.000 2.360 81 Q HA -0.016 4.288 4.340 -0.059 0.000 0.202 81 Q C 0.517 176.487 176.000 -0.051 0.000 0.915 81 Q CA 0.222 55.983 55.803 -0.069 0.000 0.943 81 Q CB 0.017 28.715 28.738 -0.066 0.000 1.064 81 Q HN -0.408 7.580 8.270 -0.126 0.207 0.511 82 L N -1.761 119.432 121.223 -0.050 0.000 2.156 82 L HA -0.217 4.100 4.340 -0.038 0.000 0.208 82 L C 1.358 178.222 176.870 -0.010 0.000 1.095 82 L CA 0.989 55.809 54.840 -0.032 0.000 0.770 82 L CB 0.218 42.260 42.059 -0.028 0.000 0.914 82 L HN -0.579 7.538 8.230 -0.064 0.074 0.439 83 D N -6.474 113.924 120.400 -0.004 0.000 2.593 83 D HA -0.378 4.269 4.640 0.011 0.000 0.176 83 D C -0.075 176.251 176.300 0.043 0.000 1.580 83 D CA 2.603 56.611 54.000 0.014 0.000 1.831 83 D CB -1.219 39.587 40.800 0.010 0.000 1.384 83 D HN 0.081 8.416 8.370 -0.016 0.025 0.479 84 K N -2.397 118.033 120.400 0.051 0.000 2.209 84 K HA -0.239 4.139 4.320 0.097 0.000 0.204 84 K C 0.206 176.888 176.600 0.136 0.000 1.048 84 K CA 1.176 57.519 56.287 0.094 0.000 0.940 84 K CB 0.372 32.926 32.500 0.091 0.000 0.729 84 K HN -0.428 7.715 8.250 0.031 0.126 0.451 85 V N -2.604 117.373 119.914 0.104 0.000 2.555 85 V HA -0.002 4.405 4.120 0.182 -0.178 0.286 85 V C 0.267 176.425 176.094 0.107 0.000 1.044 85 V CA 0.061 62.433 62.300 0.121 0.000 1.026 85 V CB 0.890 32.756 31.823 0.071 0.000 0.981 85 V HN -0.707 7.478 8.190 0.064 0.044 0.480 86 V N 4.173 124.167 119.914 0.132 0.000 3.565 86 V HA 0.226 4.398 4.120 0.087 0.000 0.260 86 V C -0.266 175.843 176.094 0.024 0.000 1.231 86 V CA -0.685 61.670 62.300 0.092 0.000 1.100 86 V CB 0.518 32.428 31.823 0.145 0.000 0.807 86 V HN 0.623 8.916 8.190 0.171 0.000 0.454 87 Q N 0.758 120.580 119.800 0.036 0.000 2.331 87 Q HA 0.196 4.552 4.340 0.028 0.000 0.249 87 Q C -1.909 174.141 176.000 0.083 0.000 0.913 87 Q CA -0.384 55.436 55.803 0.029 0.000 0.874 87 Q CB 2.411 31.133 28.738 -0.027 0.000 1.384 87 Q HN -0.754 7.561 8.270 0.074 0.000 0.427 88 T N 3.307 117.925 114.554 0.106 0.000 2.799 88 T HA 0.265 4.733 4.350 0.197 0.000 0.286 88 T C -0.703 174.199 174.700 0.337 0.000 0.973 88 T CA -1.492 60.729 62.100 0.201 0.000 1.035 88 T CB 1.087 69.982 68.868 0.044 0.000 0.932 88 T HN 0.093 8.382 8.240 0.082 0.000 0.469 89 L N 5.185 126.620 121.223 0.354 0.000 2.324 89 L HA 0.295 4.771 4.340 0.228 0.000 0.274 89 L C -0.911 176.125 176.870 0.276 0.000 1.012 89 L CA -0.992 54.005 54.840 0.262 0.000 0.859 89 L CB -0.640 41.504 42.059 0.142 0.000 1.224 89 L HN 0.586 9.019 8.230 0.338 0.000 0.429 90 G N 3.634 112.471 108.800 0.061 0.000 4.649 90 G HA2 0.207 4.177 3.960 0.016 0.000 0.312 90 G HA3 0.207 3.368 3.960 -1.332 0.000 0.312 90 G C -0.361 174.436 174.900 -0.171 0.000 1.403 90 G CA -0.751 44.154 45.100 -0.326 0.000 1.248 90 G HN 0.485 8.814 8.290 0.064 0.000 0.581 91 S N 0.000 115.692 115.700 -0.013 0.000 2.498 91 S HA 0.000 4.473 4.470 0.005 0.000 0.327 91 S CA 0.000 58.208 58.200 0.013 0.000 1.107 91 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 91 S HN 0.000 8.261 8.310 0.009 0.055 0.517