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 2enk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKYT QNNFITGVRA INEFCLKSSD LEQLRKIRRR SPHEDTESFT DATA SEQUENCE VYLRSDVEAK SLEVWGSPEA LAREKKLRKE AEIEYRERLF RNQKILREYR DATA SEQUENCE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 S N -0.789 114.921 115.700 0.016 0.000 2.732 2 S HA 0.433 4.917 4.470 0.023 0.000 0.293 2 S C -1.599 173.018 174.600 0.028 0.000 1.159 2 S CA -0.407 57.806 58.200 0.022 0.000 0.847 2 S CB 1.445 64.657 63.200 0.019 0.000 1.169 2 S HN 0.002 8.321 8.310 0.015 0.000 0.501 3 S N 0.425 116.145 115.700 0.034 0.000 2.582 3 S HA 0.084 4.574 4.470 0.033 0.000 0.296 3 S C -0.291 174.335 174.600 0.043 0.000 1.118 3 S CA 0.872 59.096 58.200 0.040 0.000 0.947 3 S CB 0.851 64.082 63.200 0.052 0.000 1.131 3 S HN -0.011 8.319 8.310 0.034 0.000 0.453 4 G N 3.620 112.439 108.800 0.033 0.000 2.679 4 G HA2 0.364 4.341 3.960 0.028 0.000 0.202 4 G HA3 0.364 4.335 3.960 0.019 0.000 0.202 4 G C -1.042 173.874 174.900 0.028 0.000 1.566 4 G CA 0.307 45.423 45.100 0.027 0.000 1.074 4 G HN 0.439 8.746 8.290 0.028 0.000 0.564 5 S N -1.910 113.796 115.700 0.010 0.000 2.732 5 S HA 0.380 4.853 4.470 0.006 0.000 0.293 5 S C -1.126 173.468 174.600 -0.010 0.000 1.159 5 S CA -0.267 57.929 58.200 -0.006 0.000 0.847 5 S CB 1.995 65.172 63.200 -0.038 0.000 1.169 5 S HN 0.141 8.455 8.310 0.006 0.000 0.501 6 S N 0.320 116.007 115.700 -0.021 0.000 2.681 6 S HA 0.444 4.908 4.470 -0.009 0.000 0.299 6 S C -0.369 174.220 174.600 -0.018 0.000 1.113 6 S CA -0.166 58.024 58.200 -0.016 0.000 1.013 6 S CB 1.743 64.933 63.200 -0.017 0.000 1.076 6 S HN 0.469 8.758 8.310 -0.036 0.000 0.534 7 G N 0.226 109.021 108.800 -0.009 0.000 2.940 7 G HA2 0.188 4.149 3.960 0.002 0.000 0.164 7 G HA3 0.188 4.152 3.960 0.007 0.000 0.164 7 G C -1.184 173.722 174.900 0.008 0.000 1.326 7 G CA -0.085 45.017 45.100 0.002 0.000 1.020 7 G HN -0.038 8.247 8.290 -0.008 0.000 0.586 8 K N -2.787 117.632 120.400 0.033 0.000 1.226 8 K HA -0.255 4.131 4.320 0.110 0.000 0.750 8 K C -1.542 175.116 176.600 0.097 0.000 1.872 8 K CA 0.957 57.275 56.287 0.051 0.000 1.268 8 K CB -0.038 32.438 32.500 -0.040 0.000 2.312 8 K HN -0.005 8.268 8.250 0.038 0.000 0.456 9 Y N -2.851 117.450 120.300 0.002 0.000 2.485 9 Y HA 0.325 4.874 4.550 -0.002 0.000 0.345 9 Y C -0.695 175.210 175.900 0.008 0.000 0.998 9 Y CA -0.548 57.553 58.100 0.002 0.000 1.059 9 Y CB 1.226 39.687 38.460 0.002 0.000 1.234 9 Y HN -0.104 8.102 8.280 -0.123 0.000 0.461 10 T N 1.788 116.377 114.554 0.058 0.000 3.047 10 T HA 0.017 4.324 4.350 -0.071 0.000 0.340 10 T C -1.159 173.590 174.700 0.081 0.000 1.421 10 T CA -0.798 61.297 62.100 -0.008 0.000 1.090 10 T CB 0.790 69.622 68.868 -0.061 0.000 1.292 10 T HN 0.008 8.340 8.240 0.155 0.000 0.480 11 Q N 3.170 123.019 119.800 0.081 0.000 2.312 11 Q HA 0.282 4.683 4.340 0.102 0.000 0.263 11 Q C -0.714 175.332 176.000 0.078 0.000 0.995 11 Q CA -0.757 55.100 55.803 0.090 0.000 0.853 11 Q CB 1.856 30.650 28.738 0.093 0.000 1.300 11 Q HN 0.270 8.575 8.270 0.059 0.000 0.448 12 N N 1.332 120.089 118.700 0.096 0.000 2.972 12 N HA 0.196 4.988 4.740 0.087 0.000 0.262 12 N C -0.060 175.517 175.510 0.112 0.000 1.478 12 N CA -0.635 52.480 53.050 0.109 0.000 0.841 12 N CB 2.652 41.220 38.487 0.136 0.000 1.512 12 N HN 0.014 8.458 8.380 0.108 0.000 0.548 13 N N -0.673 118.105 118.700 0.130 0.000 2.272 13 N HA -0.213 4.502 4.740 -0.041 0.000 0.185 13 N C -0.632 174.782 175.510 -0.160 0.000 1.014 13 N CA 1.824 54.881 53.050 0.011 0.000 0.870 13 N CB 0.462 38.991 38.487 0.070 0.000 0.975 13 N HN 0.109 8.586 8.380 0.163 0.000 0.433 14 F N -5.497 114.492 119.950 0.065 0.000 2.522 14 F HA 0.343 4.919 4.527 0.081 0.000 0.324 14 F C -0.344 175.505 175.800 0.082 0.000 1.077 14 F CA -1.352 56.693 58.000 0.075 0.000 0.944 14 F CB 2.985 42.026 39.000 0.070 0.000 1.175 14 F HN -0.858 7.656 8.300 0.413 0.034 0.468 15 I N 2.557 123.280 120.570 0.255 0.000 2.509 15 I HA 0.488 4.762 4.170 0.173 0.000 0.293 15 I C -1.123 175.096 176.117 0.169 0.000 1.020 15 I CA -1.962 59.459 61.300 0.201 0.000 1.088 15 I CB 3.973 42.107 38.000 0.223 0.000 1.267 15 I HN 0.180 8.542 8.210 0.254 0.000 0.430 16 T N 6.858 121.467 114.554 0.091 0.000 2.795 16 T HA -0.009 4.307 4.350 -0.056 0.000 0.314 16 T C 1.005 175.768 174.700 0.105 0.000 1.069 16 T CA 0.926 63.028 62.100 0.004 0.000 1.071 16 T CB 0.438 69.253 68.868 -0.088 0.000 0.988 16 T HN 0.188 8.476 8.240 0.081 0.000 0.543 17 G N 1.298 110.141 108.800 0.071 0.000 2.505 17 G HA2 -0.251 4.062 3.960 0.588 0.000 0.214 17 G HA3 -0.251 3.879 3.960 0.283 0.000 0.214 17 G C 0.591 175.621 174.900 0.215 0.000 1.237 17 G CA 1.535 46.809 45.100 0.290 0.000 0.802 17 G HN 0.520 8.785 8.290 -0.043 0.000 0.549 18 V N 1.553 121.539 119.914 0.121 0.000 2.546 18 V HA -0.379 3.806 4.120 0.107 0.000 0.254 18 V C 1.307 177.461 176.094 0.099 0.000 1.076 18 V CA 2.670 65.027 62.300 0.094 0.000 1.087 18 V CB -0.565 31.286 31.823 0.048 0.000 0.674 18 V HN -0.034 8.204 8.190 0.080 0.000 0.470 19 R N -2.898 117.662 120.500 0.100 0.000 2.115 19 R HA -0.276 4.109 4.340 0.075 0.000 0.230 19 R C 0.965 177.371 176.300 0.177 0.000 1.111 19 R CA 2.743 58.907 56.100 0.106 0.000 0.976 19 R CB -1.005 29.349 30.300 0.090 0.000 0.870 19 R HN -0.066 8.221 8.270 0.086 0.034 0.445 20 A N -0.585 122.390 122.820 0.259 0.000 1.975 20 A HA -0.048 4.637 4.320 0.608 0.000 0.215 20 A C 2.187 179.991 177.584 0.367 0.000 1.170 20 A CA 2.550 54.848 52.037 0.434 0.000 0.656 20 A CB -0.354 18.852 19.000 0.343 0.000 0.821 20 A HN -0.121 8.034 8.150 0.235 0.137 0.449 21 I N -2.180 118.523 120.570 0.222 0.000 2.546 21 I HA -0.553 3.724 4.170 0.178 0.000 0.255 21 I C 1.426 177.634 176.117 0.152 0.000 1.163 21 I CA 3.914 65.316 61.300 0.170 0.000 1.457 21 I CB -0.407 37.667 38.000 0.123 0.000 1.092 21 I HN 0.120 8.368 8.210 0.202 0.083 0.434 22 N N -1.967 116.809 118.700 0.126 0.000 2.402 22 N HA -0.096 4.690 4.740 0.076 0.000 0.174 22 N C 2.116 177.653 175.510 0.045 0.000 1.027 22 N CA 2.670 55.766 53.050 0.076 0.000 0.891 22 N CB 0.488 39.004 38.487 0.049 0.000 1.016 22 N HN -0.454 7.978 8.380 0.136 0.030 0.439 23 E N 0.927 121.152 120.200 0.043 0.000 2.030 23 E HA -0.157 4.120 4.350 -0.121 0.000 0.189 23 E C 1.031 177.534 176.600 -0.160 0.000 0.974 23 E CA 2.229 58.564 56.400 -0.109 0.000 0.807 23 E CB 0.232 29.807 29.700 -0.210 0.000 0.771 23 E HN -0.727 7.613 8.360 0.111 0.086 0.451 24 F N -5.368 114.599 119.950 0.028 0.000 2.502 24 F HA -0.132 4.390 4.527 -0.007 0.000 0.298 24 F C -0.641 175.221 175.800 0.104 0.000 1.111 24 F CA 1.844 59.867 58.000 0.039 0.000 1.445 24 F CB 0.934 39.969 39.000 0.059 0.000 1.081 24 F HN -0.197 8.194 8.300 0.324 0.103 0.558 25 C N -2.892 116.568 119.300 0.266 0.000 3.873 25 C HA -0.389 4.374 4.460 0.204 -0.181 0.302 25 C C -1.148 174.054 174.990 0.354 0.000 1.266 25 C CA 0.747 59.933 59.018 0.279 0.000 2.185 25 C CB -2.843 25.071 27.740 0.291 0.000 1.380 25 C HN -0.263 8.051 8.230 0.224 0.050 0.623 26 L N -3.593 117.772 121.223 0.238 0.000 2.293 26 L HA 0.128 4.560 4.340 0.154 0.000 0.264 26 L C -0.606 176.309 176.870 0.074 0.000 1.029 26 L CA -1.848 53.081 54.840 0.148 0.000 0.897 26 L CB 1.988 44.107 42.059 0.100 0.000 1.497 26 L HN -0.786 7.573 8.230 0.214 0.000 0.495 27 K N -0.170 120.242 120.400 0.020 0.000 2.118 27 K HA 0.237 4.569 4.320 0.019 0.000 0.254 27 K C 1.270 177.871 176.600 0.002 0.000 0.961 27 K CA -1.294 54.996 56.287 0.005 0.000 0.876 27 K CB 1.565 34.051 32.500 -0.022 0.000 1.077 27 K HN 0.115 8.366 8.250 0.001 0.000 0.440 28 S N 3.783 119.491 115.700 0.014 0.000 2.419 28 S HA -0.260 4.231 4.470 0.034 0.000 0.233 28 S C 1.542 176.145 174.600 0.004 0.000 1.016 28 S CA 3.358 61.572 58.200 0.022 0.000 0.974 28 S CB -0.325 62.895 63.200 0.034 0.000 0.786 28 S HN 0.619 8.939 8.310 0.016 0.000 0.492 29 S N 1.093 116.787 115.700 -0.009 0.000 2.436 29 S HA -0.114 4.493 4.470 -0.007 -0.141 0.228 29 S C 1.445 176.019 174.600 -0.043 0.000 1.014 29 S CA 3.080 61.269 58.200 -0.018 0.000 0.950 29 S CB -0.278 62.911 63.200 -0.019 0.000 0.784 29 S HN 0.160 8.433 8.310 -0.009 0.031 0.504 30 D N 2.960 123.325 120.400 -0.059 0.000 2.091 30 D HA -0.168 4.423 4.640 -0.082 0.000 0.199 30 D C 1.831 178.034 176.300 -0.162 0.000 0.980 30 D CA 2.723 56.667 54.000 -0.092 0.000 0.831 30 D CB -0.207 40.544 40.800 -0.083 0.000 0.987 30 D HN -0.823 7.382 8.370 -0.046 0.138 0.460 31 L N -1.966 119.137 121.223 -0.201 0.000 1.990 31 L HA -0.322 3.653 4.340 -0.608 0.000 0.213 31 L C 2.527 179.147 176.870 -0.417 0.000 1.072 31 L CA 3.244 57.816 54.840 -0.446 0.000 0.755 31 L CB -0.661 41.205 42.059 -0.322 0.000 0.889 31 L HN -0.502 7.652 8.230 -0.128 0.000 0.432 32 E N -4.058 116.074 120.200 -0.114 0.000 2.209 32 E HA -0.376 4.054 4.350 0.133 0.000 0.196 32 E C 0.835 177.426 176.600 -0.016 0.000 0.993 32 E CA 2.041 58.452 56.400 0.018 0.000 0.819 32 E CB -0.798 28.931 29.700 0.049 0.000 0.745 32 E HN -0.598 7.722 8.360 -0.067 0.000 0.477 33 Q N -2.035 117.723 119.800 -0.071 0.000 2.167 33 Q HA -0.187 4.138 4.340 -0.025 0.000 0.202 33 Q C 0.689 176.654 176.000 -0.059 0.000 0.970 33 Q CA 1.222 56.992 55.803 -0.055 0.000 0.855 33 Q CB 0.225 28.924 28.738 -0.065 0.000 0.911 33 Q HN -0.651 7.404 8.270 -0.099 0.156 0.438 34 L N -3.330 117.819 121.223 -0.125 0.000 2.475 34 L HA -0.158 4.142 4.340 -0.068 0.000 0.250 34 L C 0.341 177.231 176.870 0.033 0.000 1.224 34 L CA -0.253 54.529 54.840 -0.096 0.000 0.821 34 L CB 0.364 42.282 42.059 -0.235 0.000 1.141 34 L HN -0.626 7.335 8.230 -0.212 0.141 0.494 35 R N 0.643 121.188 120.500 0.076 0.000 2.522 35 R HA -0.171 4.224 4.340 0.093 0.000 0.284 35 R C -0.457 175.978 176.300 0.226 0.000 1.032 35 R CA 0.735 56.908 56.100 0.122 0.000 1.049 35 R CB 0.441 30.800 30.300 0.098 0.000 0.956 35 R HN 0.320 8.616 8.270 0.044 0.000 0.422 36 K N 4.637 125.145 120.400 0.179 0.000 2.268 36 K HA -0.001 4.464 4.320 0.241 0.000 0.276 36 K C -0.872 175.787 176.600 0.098 0.000 1.080 36 K CA -0.183 56.207 56.287 0.171 0.000 0.910 36 K CB 0.183 32.763 32.500 0.133 0.000 1.163 36 K HN 0.067 8.394 8.250 0.128 0.000 0.465 37 I N 5.092 125.716 120.570 0.089 0.000 2.412 37 I HA 0.122 4.321 4.170 0.049 0.000 0.296 37 I C -0.694 175.402 176.117 -0.035 0.000 0.987 37 I CA -0.840 60.495 61.300 0.059 0.000 1.180 37 I CB 2.031 40.128 38.000 0.162 0.000 1.340 37 I HN -0.065 8.205 8.210 0.100 0.000 0.455 38 R N 5.672 126.127 120.500 -0.075 0.000 2.652 38 R HA 0.260 4.484 4.340 -0.194 0.000 0.372 38 R C -0.340 175.840 176.300 -0.200 0.000 1.104 38 R CA -1.150 54.858 56.100 -0.153 0.000 1.072 38 R CB 0.489 30.716 30.300 -0.123 0.000 1.367 38 R HN 0.609 8.851 8.270 -0.047 0.000 0.577 39 R N -2.285 118.085 120.500 -0.216 0.000 3.741 39 R HA -0.381 3.796 4.340 -0.272 0.000 0.292 39 R C -1.418 174.795 176.300 -0.144 0.000 1.176 39 R CA 1.022 56.975 56.100 -0.245 0.000 0.794 39 R CB -1.819 28.289 30.300 -0.319 0.000 1.213 39 R HN 0.320 8.404 8.270 -0.191 0.072 0.494 40 R N -3.490 116.953 120.500 -0.096 0.000 3.641 40 R HA -0.356 3.957 4.340 -0.046 0.000 0.286 40 R C -0.980 175.280 176.300 -0.067 0.000 1.153 40 R CA 0.370 56.433 56.100 -0.061 0.000 0.775 40 R CB -1.933 28.342 30.300 -0.041 0.000 1.215 40 R HN -0.108 8.075 8.270 -0.089 0.034 0.474 41 S N -2.585 113.060 115.700 -0.091 0.000 3.477 41 S HA -0.225 4.178 4.470 -0.111 0.000 0.426 41 S C -1.325 173.241 174.600 -0.057 0.000 0.874 41 S CA 0.305 58.455 58.200 -0.083 0.000 1.341 41 S CB 0.128 63.291 63.200 -0.060 0.000 0.917 41 S HN 0.030 8.141 8.310 -0.113 0.131 0.607 42 P HA -0.050 4.362 4.420 -0.014 0.000 0.226 42 P C -1.114 176.265 177.300 0.132 0.000 1.153 42 P CA 1.083 64.169 63.100 -0.023 0.000 0.777 42 P CB 0.512 32.150 31.700 -0.104 0.000 0.794 43 H N -1.950 117.054 119.070 -0.110 0.000 3.149 43 H HA 0.281 4.797 4.556 -0.067 0.000 0.334 43 H C -1.313 173.964 175.328 -0.084 0.000 1.000 43 H CA -0.176 55.821 56.048 -0.086 0.000 1.415 43 H CB 2.406 32.118 29.762 -0.083 0.000 1.819 43 H HN -0.138 8.109 8.280 0.021 0.045 0.486 44 E N 4.669 124.795 120.200 -0.123 0.000 2.267 44 E HA 0.061 4.370 4.350 -0.068 0.000 0.258 44 E C -0.616 175.917 176.600 -0.112 0.000 1.074 44 E CA -0.316 56.024 56.400 -0.099 0.000 0.915 44 E CB 1.108 30.753 29.700 -0.091 0.000 1.186 44 E HN 0.033 8.263 8.360 -0.216 0.000 0.439 45 D N -2.580 117.775 120.400 -0.073 0.000 2.911 45 D HA -0.257 4.356 4.640 -0.044 0.000 0.227 45 D C -1.246 175.029 176.300 -0.041 0.000 1.164 45 D CA 1.609 55.574 54.000 -0.059 0.000 0.782 45 D CB -1.029 39.727 40.800 -0.074 0.000 1.094 45 D HN 0.344 8.677 8.370 -0.061 0.000 0.425 46 T N -5.851 108.686 114.554 -0.028 0.000 3.041 46 T HA 0.146 4.500 4.350 0.007 0.000 0.321 46 T C -1.231 173.470 174.700 0.002 0.000 1.184 46 T CA -1.560 60.541 62.100 0.003 0.000 1.050 46 T CB 2.198 71.090 68.868 0.040 0.000 1.159 46 T HN -0.729 7.457 8.240 -0.036 0.032 0.469 47 E N 5.042 125.253 120.200 0.019 0.000 2.614 47 E HA -0.132 4.226 4.350 0.014 0.000 0.245 47 E C -0.576 176.038 176.600 0.025 0.000 1.039 47 E CA 1.280 57.696 56.400 0.028 0.000 0.948 47 E CB 0.271 30.002 29.700 0.051 0.000 0.937 47 E HN 0.323 8.699 8.360 0.026 0.000 0.498 48 S N 4.585 120.265 115.700 -0.033 0.000 2.745 48 S HA 0.408 4.721 4.470 -0.261 0.000 0.292 48 S C -0.978 173.584 174.600 -0.065 0.000 1.127 48 S CA -0.485 57.607 58.200 -0.180 0.000 1.007 48 S CB 1.431 64.480 63.200 -0.253 0.000 1.165 48 S HN 0.182 8.474 8.310 -0.029 0.000 0.544 49 F N -3.121 116.802 119.950 -0.045 0.000 2.715 49 F HA 0.426 4.927 4.527 -0.044 0.000 0.318 49 F C -1.641 174.103 175.800 -0.094 0.000 1.141 49 F CA -0.905 57.060 58.000 -0.059 0.000 0.950 49 F CB 1.299 40.265 39.000 -0.057 0.000 1.374 49 F HN -0.337 7.380 8.300 -0.972 0.000 0.477 50 T N 0.943 115.594 114.554 0.161 0.000 2.795 50 T HA 0.432 4.877 4.350 -0.058 -0.131 0.282 50 T C -0.835 173.770 174.700 -0.159 0.000 0.980 50 T CA -1.225 60.852 62.100 -0.039 0.000 1.012 50 T CB 1.158 69.971 68.868 -0.092 0.000 0.936 50 T HN -0.293 8.061 8.240 0.190 0.000 0.457 51 V N -0.821 118.995 119.914 -0.163 0.000 2.715 51 V HA 0.477 4.454 4.120 -0.239 0.000 0.310 51 V C -2.219 173.777 176.094 -0.163 0.000 1.054 51 V CA -2.451 59.769 62.300 -0.134 0.000 0.928 51 V CB 2.116 34.031 31.823 0.154 0.000 1.007 51 V HN 0.503 8.632 8.190 -0.101 0.000 0.437 52 Y N 0.398 120.834 120.300 0.227 0.000 2.567 52 Y HA 0.339 4.968 4.550 0.131 0.000 0.333 52 Y C -0.098 175.848 175.900 0.076 0.000 1.106 52 Y CA -2.195 55.984 58.100 0.131 0.000 1.157 52 Y CB 2.369 40.857 38.460 0.047 0.000 1.277 52 Y HN -0.329 7.959 8.280 0.014 0.000 0.490 53 L N -0.345 120.966 121.223 0.148 0.000 2.305 53 L HA 0.236 4.428 4.340 -0.246 0.000 0.281 53 L C 1.287 178.125 176.870 -0.054 0.000 1.085 53 L CA -0.486 54.312 54.840 -0.071 0.000 0.813 53 L CB 0.042 42.049 42.059 -0.087 0.000 1.157 53 L HN 0.571 8.918 8.230 0.196 0.000 0.436 54 R N 6.721 127.174 120.500 -0.078 0.000 2.117 54 R HA -0.501 3.857 4.340 0.029 0.000 0.243 54 R C 1.874 178.154 176.300 -0.034 0.000 1.143 54 R CA 4.094 60.188 56.100 -0.011 0.000 0.968 54 R CB -0.070 30.241 30.300 0.018 0.000 0.863 54 R HN 0.238 8.413 8.270 -0.159 0.000 0.444 55 S N -3.997 111.670 115.700 -0.055 0.000 2.402 55 S HA -0.246 4.212 4.470 -0.020 0.000 0.229 55 S C 1.746 176.308 174.600 -0.062 0.000 1.021 55 S CA 3.239 61.412 58.200 -0.044 0.000 0.974 55 S CB -0.389 62.785 63.200 -0.044 0.000 0.800 55 S HN 0.152 8.401 8.310 -0.081 0.012 0.484 56 D N 2.182 122.535 120.400 -0.078 0.000 2.091 56 D HA -0.144 4.452 4.640 -0.073 0.000 0.199 56 D C 2.050 178.251 176.300 -0.166 0.000 0.980 56 D CA 3.856 57.801 54.000 -0.091 0.000 0.831 56 D CB 0.367 41.130 40.800 -0.061 0.000 0.987 56 D HN -0.661 7.533 8.370 -0.073 0.132 0.460 57 V N -0.007 119.760 119.914 -0.245 0.000 2.469 57 V HA -0.579 3.283 4.120 -0.430 0.000 0.251 57 V C 1.353 177.087 176.094 -0.601 0.000 1.064 57 V CA 4.311 66.314 62.300 -0.494 0.000 1.066 57 V CB -0.123 31.292 31.823 -0.680 0.000 0.667 57 V HN 0.180 8.264 8.190 -0.177 0.000 0.461 58 E N -0.471 119.523 120.200 -0.343 0.000 2.038 58 E HA -0.379 3.978 4.350 0.012 0.000 0.195 58 E C 2.400 178.973 176.600 -0.046 0.000 1.000 58 E CA 3.168 59.513 56.400 -0.091 0.000 0.803 58 E CB -0.130 29.595 29.700 0.042 0.000 0.750 58 E HN -0.507 7.691 8.360 -0.238 0.019 0.448 59 A N -0.877 121.908 122.820 -0.058 0.000 1.933 59 A HA -0.305 4.017 4.320 0.003 0.000 0.218 59 A C 1.524 179.088 177.584 -0.033 0.000 1.175 59 A CA 3.090 55.110 52.037 -0.028 0.000 0.628 59 A CB -0.645 18.335 19.000 -0.033 0.000 0.814 59 A HN -0.613 7.492 8.150 -0.075 0.000 0.444 60 K N -2.200 118.146 120.400 -0.091 0.000 2.211 60 K HA -0.306 3.977 4.320 -0.062 0.000 0.204 60 K C 1.978 178.573 176.600 -0.008 0.000 1.047 60 K CA 2.201 58.437 56.287 -0.084 0.000 0.935 60 K CB -0.543 31.858 32.500 -0.165 0.000 0.728 60 K HN -0.232 7.840 8.250 -0.141 0.093 0.452 61 S N -2.375 113.345 115.700 0.033 0.000 2.446 61 S HA -0.121 4.517 4.470 0.279 0.000 0.225 61 S C 1.463 176.195 174.600 0.221 0.000 1.016 61 S CA 2.603 60.928 58.200 0.208 0.000 0.943 61 S CB 0.116 63.510 63.200 0.322 0.000 0.786 61 S HN -0.402 7.732 8.310 -0.034 0.155 0.508 62 L N 0.662 121.961 121.223 0.126 0.000 2.209 62 L HA -0.147 4.280 4.340 0.144 0.000 0.207 62 L C 1.431 178.354 176.870 0.087 0.000 1.094 62 L CA 2.100 57.007 54.840 0.111 0.000 0.790 62 L CB 0.149 42.249 42.059 0.069 0.000 0.932 62 L HN -0.473 7.656 8.230 0.081 0.150 0.447 63 E N -2.642 117.590 120.200 0.053 0.000 2.208 63 E HA -0.214 4.150 4.350 0.023 0.000 0.193 63 E C 1.201 177.811 176.600 0.017 0.000 0.988 63 E CA 2.357 58.772 56.400 0.024 0.000 0.828 63 E CB -0.266 29.433 29.700 -0.002 0.000 0.763 63 E HN -0.148 8.238 8.360 0.044 0.000 0.478 64 V N -1.429 118.505 119.914 0.034 0.000 2.423 64 V HA -0.099 3.980 4.120 -0.068 0.000 0.233 64 V C 0.938 177.012 176.094 -0.033 0.000 1.067 64 V CA 2.018 64.298 62.300 -0.033 0.000 1.073 64 V CB -0.171 31.614 31.823 -0.064 0.000 0.715 64 V HN -0.675 7.528 8.190 0.073 0.030 0.485 65 W N -1.838 119.469 121.300 0.012 0.000 2.392 65 W HA -0.240 4.427 4.660 0.012 0.000 0.279 65 W C 0.854 177.379 176.519 0.011 0.000 1.225 65 W CA 1.717 59.071 57.345 0.015 0.000 1.233 65 W CB 0.482 29.958 29.460 0.026 0.000 1.122 65 W HN -0.451 7.913 8.180 0.306 0.000 0.561 66 G N -4.422 104.505 108.800 0.212 0.000 2.397 66 G HA2 -0.270 3.774 3.960 0.084 0.000 0.211 66 G HA3 -0.270 3.763 3.960 0.122 0.000 0.211 66 G C -1.358 173.612 174.900 0.117 0.000 1.077 66 G CA -0.193 44.984 45.100 0.128 0.000 0.649 66 G HN -0.562 7.731 8.290 0.203 0.118 0.511 67 S N -0.129 115.657 115.700 0.143 0.000 2.596 67 S HA 0.454 4.969 4.470 0.076 0.000 0.270 67 S C -2.170 172.473 174.600 0.071 0.000 1.155 67 S CA -2.181 56.072 58.200 0.088 0.000 0.827 67 S CB 1.690 64.926 63.200 0.060 0.000 1.130 67 S HN -0.593 7.766 8.310 0.210 0.077 0.467 68 P HA 0.074 4.507 4.420 0.021 0.000 0.226 68 P C 0.831 178.103 177.300 -0.047 0.000 1.153 68 P CA 1.438 64.544 63.100 0.009 0.000 0.777 68 P CB 0.691 32.403 31.700 0.019 0.000 0.794 69 E N -1.087 119.092 120.200 -0.036 0.000 2.107 69 E HA -0.216 4.093 4.350 -0.069 0.000 0.191 69 E C 1.704 178.239 176.600 -0.108 0.000 0.982 69 E CA 2.869 59.233 56.400 -0.059 0.000 0.809 69 E CB -0.426 29.257 29.700 -0.029 0.000 0.756 69 E HN 0.523 8.833 8.360 -0.007 0.046 0.459 70 A N -1.199 121.563 122.820 -0.097 0.000 1.940 70 A HA -0.183 4.067 4.320 -0.117 0.000 0.219 70 A C 1.854 179.125 177.584 -0.522 0.000 1.176 70 A CA 2.745 54.677 52.037 -0.175 0.000 0.631 70 A CB -0.740 18.294 19.000 0.057 0.000 0.814 70 A HN -0.552 7.579 8.150 -0.032 0.000 0.446 71 L N -2.148 118.745 121.223 -0.550 0.000 2.131 71 L HA -0.212 3.483 4.340 -1.076 0.000 0.206 71 L C 1.386 178.019 176.870 -0.394 0.000 1.087 71 L CA 2.195 56.631 54.840 -0.674 0.000 0.767 71 L CB -0.161 41.613 42.059 -0.475 0.000 0.917 71 L HN -0.756 7.260 8.230 -0.339 0.011 0.441 72 A N -0.546 122.119 122.820 -0.259 0.000 2.032 72 A HA -0.367 3.841 4.320 -0.187 0.000 0.221 72 A C 2.092 179.569 177.584 -0.178 0.000 1.165 72 A CA 2.998 54.923 52.037 -0.187 0.000 0.645 72 A CB -0.990 17.933 19.000 -0.128 0.000 0.807 72 A HN -0.161 7.781 8.150 -0.227 0.071 0.453 73 R N -3.181 117.199 120.500 -0.199 0.000 2.105 73 R HA -0.327 3.942 4.340 -0.118 0.000 0.239 73 R C 2.732 178.938 176.300 -0.157 0.000 1.135 73 R CA 3.295 59.300 56.100 -0.159 0.000 0.967 73 R CB -0.371 29.836 30.300 -0.156 0.000 0.861 73 R HN -0.444 7.651 8.270 -0.237 0.033 0.442 74 E N -1.142 118.930 120.200 -0.213 0.000 2.190 74 E HA -0.091 4.184 4.350 -0.124 0.000 0.191 74 E C 2.030 178.542 176.600 -0.147 0.000 0.978 74 E CA 2.278 58.577 56.400 -0.170 0.000 0.839 74 E CB 0.132 29.712 29.700 -0.199 0.000 0.787 74 E HN -0.307 7.754 8.360 -0.292 0.124 0.473 75 K N -0.786 119.509 120.400 -0.175 0.000 2.097 75 K HA -0.345 3.881 4.320 -0.156 0.000 0.206 75 K C 2.096 178.622 176.600 -0.124 0.000 1.049 75 K CA 3.336 59.528 56.287 -0.159 0.000 0.933 75 K CB -0.308 32.081 32.500 -0.185 0.000 0.717 75 K HN -0.280 7.760 8.250 -0.210 0.084 0.442 76 K N -0.386 119.946 120.400 -0.113 0.000 2.020 76 K HA -0.322 3.947 4.320 -0.085 0.000 0.212 76 K C 1.949 178.504 176.600 -0.075 0.000 1.050 76 K CA 3.272 59.507 56.287 -0.088 0.000 0.929 76 K CB -0.248 32.205 32.500 -0.078 0.000 0.714 76 K HN -0.235 7.940 8.250 -0.124 0.000 0.443 77 L N -1.788 119.392 121.223 -0.073 0.000 1.971 77 L HA -0.360 3.951 4.340 -0.048 0.000 0.215 77 L C 2.401 179.236 176.870 -0.059 0.000 1.072 77 L CA 3.121 57.926 54.840 -0.058 0.000 0.758 77 L CB -1.042 40.985 42.059 -0.053 0.000 0.889 77 L HN -0.533 7.649 8.230 -0.081 0.000 0.433 78 R N -3.198 117.260 120.500 -0.071 0.000 2.139 78 R HA -0.424 3.878 4.340 -0.063 0.000 0.243 78 R C 2.444 178.697 176.300 -0.079 0.000 1.145 78 R CA 3.462 59.517 56.100 -0.074 0.000 0.976 78 R CB -0.537 29.712 30.300 -0.086 0.000 0.866 78 R HN -0.543 7.680 8.270 -0.079 0.000 0.449 79 K N 0.075 120.424 120.400 -0.084 0.000 1.991 79 K HA -0.276 3.984 4.320 -0.101 0.000 0.207 79 K C 2.388 178.952 176.600 -0.061 0.000 1.045 79 K CA 3.079 59.315 56.287 -0.085 0.000 0.937 79 K CB -0.134 32.314 32.500 -0.087 0.000 0.720 79 K HN -0.068 8.005 8.250 -0.087 0.124 0.438 80 E N -1.313 118.857 120.200 -0.050 0.000 2.209 80 E HA -0.354 3.977 4.350 -0.032 0.000 0.196 80 E C 2.223 178.812 176.600 -0.017 0.000 0.993 80 E CA 2.805 59.185 56.400 -0.033 0.000 0.819 80 E CB -0.344 29.337 29.700 -0.032 0.000 0.745 80 E HN 0.078 8.405 8.360 -0.056 0.000 0.477 81 A N -0.155 122.651 122.820 -0.023 0.000 1.859 81 A HA -0.384 3.936 4.320 0.000 0.000 0.217 81 A C 1.851 179.447 177.584 0.021 0.000 1.198 81 A CA 3.654 55.686 52.037 -0.009 0.000 0.629 81 A CB -1.133 17.848 19.000 -0.031 0.000 0.830 81 A HN 0.306 8.403 8.150 -0.038 0.031 0.446 82 E N -1.258 118.944 120.200 0.004 0.000 2.085 82 E HA -0.330 4.069 4.350 0.081 0.000 0.194 82 E C 2.448 179.106 176.600 0.097 0.000 0.994 82 E CA 2.874 59.304 56.400 0.049 0.000 0.801 82 E CB -0.180 29.510 29.700 -0.017 0.000 0.743 82 E HN -0.563 7.779 8.360 -0.030 0.000 0.453 83 I N -0.321 120.272 120.570 0.038 0.000 2.208 83 I HA -0.544 3.646 4.170 0.033 0.000 0.245 83 I C 2.169 178.312 176.117 0.043 0.000 1.097 83 I CA 4.115 65.431 61.300 0.028 0.000 1.363 83 I CB -0.274 37.720 38.000 -0.010 0.000 1.051 83 I HN -0.650 7.556 8.210 0.006 0.008 0.413 84 E N -1.906 118.325 120.200 0.051 0.000 2.204 84 E HA -0.373 3.993 4.350 0.028 0.000 0.195 84 E C 2.392 179.055 176.600 0.104 0.000 0.990 84 E CA 3.275 59.709 56.400 0.056 0.000 0.821 84 E CB -0.363 29.366 29.700 0.048 0.000 0.750 84 E HN 0.179 8.563 8.360 0.041 0.000 0.477 85 Y N 0.736 121.040 120.300 0.008 0.000 2.138 85 Y HA -0.295 4.265 4.550 0.016 0.000 0.286 85 Y C 1.231 177.156 175.900 0.042 0.000 1.115 85 Y CA 2.910 61.021 58.100 0.019 0.000 1.105 85 Y CB 0.222 38.689 38.460 0.011 0.000 1.004 85 Y HN -0.846 7.418 8.280 0.221 0.148 0.494 86 R N -2.042 118.420 120.500 -0.063 0.000 2.159 86 R HA -0.421 3.732 4.340 -0.311 0.000 0.237 86 R C 2.330 178.639 176.300 0.014 0.000 1.131 86 R CA 2.994 59.038 56.100 -0.094 0.000 0.982 86 R CB -0.868 29.489 30.300 0.094 0.000 0.868 86 R HN -0.027 8.347 8.270 0.173 0.000 0.453 87 E N -0.067 120.141 120.200 0.013 0.000 2.005 87 E HA -0.372 3.990 4.350 0.020 0.000 0.198 87 E C 2.059 178.677 176.600 0.030 0.000 1.010 87 E CA 3.407 59.818 56.400 0.019 0.000 0.825 87 E CB -0.212 29.481 29.700 -0.010 0.000 0.769 87 E HN 0.072 8.405 8.360 0.014 0.036 0.456 88 R N -2.483 118.006 120.500 -0.018 0.000 2.159 88 R HA -0.252 4.088 4.340 0.001 0.000 0.237 88 R C 2.774 179.048 176.300 -0.044 0.000 1.131 88 R CA 2.525 58.611 56.100 -0.023 0.000 0.982 88 R CB -0.675 29.608 30.300 -0.028 0.000 0.868 88 R HN -0.691 7.563 8.270 -0.026 0.000 0.453 89 L N -0.930 120.227 121.223 -0.110 0.000 2.109 89 L HA -0.322 3.934 4.340 -0.141 0.000 0.207 89 L C 2.116 178.954 176.870 -0.053 0.000 1.086 89 L CA 2.469 57.223 54.840 -0.143 0.000 0.760 89 L CB -0.371 41.511 42.059 -0.295 0.000 0.910 89 L HN -0.684 7.322 8.230 -0.152 0.132 0.437 90 F N 0.200 120.088 119.950 -0.103 0.000 2.069 90 F HA -0.515 3.977 4.527 -0.058 0.000 0.298 90 F C 1.792 177.563 175.800 -0.049 0.000 1.113 90 F CA 5.029 62.990 58.000 -0.064 0.000 1.214 90 F CB 0.023 38.992 39.000 -0.051 0.000 0.978 90 F HN 0.088 8.403 8.300 0.198 0.104 0.474 91 R N -2.567 118.035 120.500 0.170 0.000 2.152 91 R HA -0.353 4.052 4.340 0.108 0.000 0.232 91 R C 1.653 177.968 176.300 0.025 0.000 1.117 91 R CA 2.927 59.079 56.100 0.087 0.000 0.981 91 R CB -0.380 29.954 30.300 0.056 0.000 0.870 91 R HN -0.558 7.819 8.270 0.178 0.000 0.451 92 N N -1.921 116.778 118.700 -0.002 0.000 2.331 92 N HA -0.155 4.576 4.740 -0.015 0.000 0.180 92 N C 0.879 176.363 175.510 -0.044 0.000 1.019 92 N CA 2.397 55.431 53.050 -0.026 0.000 0.881 92 N CB -0.060 38.401 38.487 -0.042 0.000 0.972 92 N HN -0.570 7.685 8.380 0.002 0.126 0.435 93 Q N -2.629 117.125 119.800 -0.075 0.000 2.163 93 Q HA -0.043 4.246 4.340 -0.085 0.000 0.198 93 Q C 0.255 176.211 176.000 -0.073 0.000 0.954 93 Q CA 0.738 56.478 55.803 -0.105 0.000 0.851 93 Q CB 1.330 29.945 28.738 -0.204 0.000 0.928 93 Q HN -0.511 7.564 8.270 -0.079 0.147 0.459 94 K N -2.961 117.412 120.400 -0.046 0.000 0.966 94 K HA -0.304 4.030 4.320 0.023 0.000 0.755 94 K C 0.556 177.144 176.600 -0.020 0.000 2.509 94 K CA 0.381 56.663 56.287 -0.008 0.000 1.659 94 K CB 0.281 32.780 32.500 -0.001 0.000 2.774 94 K HN -0.523 7.704 8.250 -0.038 0.000 0.188 95 I N -0.420 120.156 120.570 0.009 0.000 2.617 95 I HA -0.106 4.061 4.170 -0.005 0.000 0.256 95 I C -0.039 176.079 176.117 0.001 0.000 1.167 95 I CA 1.347 62.652 61.300 0.008 0.000 1.469 95 I CB 0.328 38.345 38.000 0.030 0.000 1.098 95 I HN -0.166 8.058 8.210 0.024 0.000 0.436 96 L N -4.633 116.594 121.223 0.006 0.000 3.176 96 L HA 0.077 4.416 4.340 -0.003 0.000 0.294 96 L C -1.911 174.969 176.870 0.017 0.000 0.981 96 L CA -0.470 54.375 54.840 0.007 0.000 1.015 96 L CB 1.438 43.505 42.059 0.013 0.000 1.591 96 L HN -0.802 7.435 8.230 0.012 0.000 0.371 97 R N 0.819 121.330 120.500 0.018 0.000 2.229 97 R HA 0.287 4.646 4.340 0.031 0.000 0.328 97 R C -0.702 175.628 176.300 0.050 0.000 1.009 97 R CA -0.758 55.359 56.100 0.028 0.000 0.864 97 R CB -0.226 30.083 30.300 0.015 0.000 1.085 97 R HN 0.029 8.306 8.270 0.012 0.000 0.453 98 E N 3.852 124.107 120.200 0.092 0.000 2.263 98 E HA 0.186 4.610 4.350 0.124 0.000 0.268 98 E C -1.005 175.777 176.600 0.303 0.000 0.884 98 E CA -0.713 55.797 56.400 0.183 0.000 0.766 98 E CB 2.029 31.863 29.700 0.223 0.000 1.196 98 E HN 0.298 8.708 8.360 0.084 0.000 0.416 99 Y N -1.596 118.703 120.300 -0.002 0.000 2.542 99 Y HA -0.389 4.160 4.550 -0.001 0.000 0.386 99 Y C -0.168 175.731 175.900 -0.002 0.000 1.680 99 Y CA 0.455 58.554 58.100 -0.001 0.000 1.417 99 Y CB -0.351 38.108 38.460 -0.001 0.000 2.030 99 Y HN -0.100 8.181 8.280 0.002 0.000 0.270 100 R N 1.130 121.736 120.500 0.177 0.000 2.827 100 R HA -0.101 4.274 4.340 0.058 0.000 0.269 100 R C -0.690 175.657 176.300 0.079 0.000 1.048 100 R CA 0.323 56.478 56.100 0.091 0.000 1.173 100 R CB 0.543 30.888 30.300 0.075 0.000 1.070 100 R HN 0.100 8.511 8.270 0.236 0.000 0.498 101 D N 0.000 120.428 120.400 0.047 0.000 6.856 101 D HA 0.000 4.660 4.640 0.034 0.000 0.175 101 D CA 0.000 54.020 54.000 0.034 0.000 0.868 101 D CB 0.000 40.819 40.800 0.031 0.000 0.688 101 D HN 0.000 8.393 8.370 0.038 0.000 0.683