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 2k5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFSLRDAKCG QTVKVVKLHG TGALKRRIMD MGITRGCEIY IRKVAPLGDP DATA SEQUENCE IQINVRGYEL SLRKSAAEMI EVELEHHHHH H 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 4.507 4.480 0.044 0.000 0.227 1 M C 0.000 176.354 176.300 0.089 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.054 0.000 1.302 2 F N 8.050 127.986 119.950 -0.023 0.000 2.361 2 F HA 0.310 4.927 4.527 -0.020 -0.103 0.364 2 F C -1.989 173.805 175.800 -0.011 0.000 1.117 2 F CA -0.845 57.147 58.000 -0.014 0.000 1.071 2 F CB 1.446 40.446 39.000 -0.001 0.000 1.188 2 F HN 0.316 8.753 8.300 0.227 0.000 0.464 3 S N 6.146 121.581 115.700 -0.442 0.000 2.767 3 S HA 0.907 5.513 4.470 -0.129 -0.213 0.300 3 S C 0.923 175.271 174.600 -0.421 0.000 1.123 3 S CA -1.925 56.097 58.200 -0.297 0.000 0.992 3 S CB 2.388 65.461 63.200 -0.211 0.000 1.138 3 S HN 0.761 9.190 8.310 -0.565 -0.459 0.550 4 L N 2.665 123.767 121.223 -0.201 0.000 2.201 4 L HA -0.178 4.081 4.340 -0.135 0.000 0.212 4 L C 0.601 177.359 176.870 -0.187 0.000 1.105 4 L CA 2.366 57.116 54.840 -0.151 0.000 0.775 4 L CB 0.030 42.056 42.059 -0.055 0.000 0.913 4 L HN 0.356 8.514 8.230 -0.119 0.000 0.440 5 R N -4.699 115.683 120.500 -0.196 0.000 2.307 5 R HA -0.105 4.161 4.340 -0.123 0.000 0.199 5 R C 0.493 176.662 176.300 -0.218 0.000 1.000 5 R CA 1.239 57.241 56.100 -0.164 0.000 1.023 5 R CB -1.476 28.752 30.300 -0.120 0.000 0.908 5 R HN -0.687 7.441 8.270 -0.191 0.027 0.473 6 D N -1.756 118.410 120.400 -0.390 0.000 2.349 6 D HA -0.001 4.485 4.640 -0.257 0.000 0.215 6 D C -0.313 175.792 176.300 -0.326 0.000 1.016 6 D CA 1.156 54.885 54.000 -0.451 0.000 0.870 6 D CB 0.739 41.030 40.800 -0.848 0.000 0.917 6 D HN -0.390 7.484 8.370 -0.496 0.199 0.524 7 A N -0.878 121.789 122.820 -0.255 0.000 2.302 7 A HA -0.047 4.405 4.320 0.076 -0.087 0.285 7 A C -0.759 176.795 177.584 -0.051 0.000 1.105 7 A CA -0.536 51.470 52.037 -0.052 0.000 0.816 7 A CB 1.831 20.823 19.000 -0.015 0.000 1.067 7 A HN -0.755 7.046 8.150 -0.295 0.171 0.489 8 K N 0.294 120.678 120.400 -0.027 0.000 2.110 8 K HA 0.344 4.638 4.320 -0.044 0.000 0.263 8 K C 0.048 176.604 176.600 -0.073 0.000 0.975 8 K CA -2.571 53.690 56.287 -0.043 0.000 0.895 8 K CB 1.939 34.421 32.500 -0.030 0.000 1.060 8 K HN 0.565 9.231 8.250 0.002 -0.415 0.448 9 C N 0.408 119.669 119.300 -0.065 0.000 2.663 9 C HA -0.262 4.253 4.460 -0.108 -0.119 0.398 9 C C 0.895 175.826 174.990 -0.097 0.000 1.356 9 C CA 0.455 59.425 59.018 -0.079 0.000 1.629 9 C CB -1.138 26.579 27.740 -0.037 0.000 2.402 9 C HN 0.482 8.684 8.230 -0.047 0.000 0.598 10 G N 5.837 114.514 108.800 -0.205 0.000 2.318 10 G HA2 -0.249 3.601 3.960 -0.183 0.000 0.172 10 G HA3 -0.249 3.657 3.960 -0.090 0.000 0.172 10 G C -1.009 173.706 174.900 -0.310 0.000 1.002 10 G CA -0.274 44.702 45.100 -0.206 0.000 0.697 10 G HN 0.677 8.782 8.290 -0.307 0.000 0.483 11 Q N -0.352 119.259 119.800 -0.314 0.000 2.195 11 Q HA 0.210 4.448 4.340 -0.169 0.000 0.250 11 Q C -1.696 174.105 176.000 -0.333 0.000 0.988 11 Q CA -1.380 54.283 55.803 -0.233 0.000 0.911 11 Q CB 2.560 31.240 28.738 -0.096 0.000 1.258 11 Q HN -0.314 7.742 8.270 -0.267 0.055 0.475 12 T N 2.638 117.109 114.554 -0.139 0.000 2.786 12 T HA 0.557 4.991 4.350 -0.084 -0.134 0.283 12 T C -0.747 173.972 174.700 0.032 0.000 0.992 12 T CA -0.380 61.699 62.100 -0.035 0.000 0.954 12 T CB 0.424 69.351 68.868 0.098 0.000 0.934 12 T HN 0.208 8.406 8.240 -0.071 0.000 0.440 13 V N 0.665 120.613 119.914 0.056 0.000 3.019 13 V HA 1.007 5.353 4.120 0.099 -0.167 0.317 13 V C -1.816 174.337 176.094 0.098 0.000 1.094 13 V CA -3.451 58.907 62.300 0.096 0.000 1.000 13 V CB 3.268 35.168 31.823 0.128 0.000 1.060 13 V HN 0.901 9.116 8.190 0.043 0.000 0.443 14 K N 0.434 120.895 120.400 0.102 0.000 2.427 14 K HA 0.526 5.036 4.320 0.087 -0.137 0.252 14 K C -0.676 175.978 176.600 0.089 0.000 0.931 14 K CA -1.385 54.956 56.287 0.089 0.000 0.793 14 K CB 4.424 36.972 32.500 0.079 0.000 1.211 14 K HN 0.281 8.598 8.250 0.111 0.000 0.426 15 V N 4.836 124.797 119.914 0.077 0.000 2.555 15 V HA -0.163 4.123 4.120 0.087 -0.114 0.286 15 V C 0.194 176.325 176.094 0.062 0.000 1.044 15 V CA 1.585 63.929 62.300 0.073 0.000 1.026 15 V CB -0.244 31.615 31.823 0.060 0.000 0.981 15 V HN 0.130 8.363 8.190 0.073 0.000 0.480 16 V N 2.901 122.855 119.914 0.066 0.000 2.950 16 V HA 0.303 4.446 4.120 0.038 0.000 0.231 16 V C -0.350 175.761 176.094 0.028 0.000 1.205 16 V CA 0.803 63.132 62.300 0.048 0.000 1.239 16 V CB 1.090 32.946 31.823 0.054 0.000 1.050 16 V HN 0.951 9.192 8.190 0.084 0.000 0.498 17 K N -1.409 119.012 120.400 0.034 0.000 2.295 17 K HA 0.360 4.653 4.320 -0.045 0.000 0.239 17 K C -1.935 174.659 176.600 -0.010 0.000 0.991 17 K CA -1.581 54.690 56.287 -0.027 0.000 0.845 17 K CB 3.201 35.645 32.500 -0.095 0.000 1.197 17 K HN -0.526 7.768 8.250 0.073 0.000 0.441 18 L N 0.579 121.756 121.223 -0.077 0.000 2.406 18 L HA 0.239 4.616 4.340 0.063 0.000 0.270 18 L C -1.732 175.095 176.870 -0.072 0.000 0.982 18 L CA -1.044 53.786 54.840 -0.016 0.000 0.843 18 L CB 1.360 43.418 42.059 -0.002 0.000 1.225 18 L HN 0.285 8.436 8.230 -0.131 0.000 0.412 19 H N 3.103 122.178 119.070 0.010 0.000 2.508 19 H HA 0.067 4.628 4.556 0.008 0.000 0.358 19 H C -0.162 175.168 175.328 0.003 0.000 1.212 19 H CA 0.332 56.384 56.048 0.007 0.000 1.356 19 H CB 2.119 31.884 29.762 0.006 0.000 1.525 19 H HN -0.404 8.045 8.280 0.282 0.000 0.578 20 G N -1.777 107.100 108.800 0.128 0.000 2.361 20 G HA2 -0.165 3.835 3.960 0.066 0.000 0.331 20 G HA3 -0.165 3.828 3.960 0.055 0.000 0.331 20 G C -1.501 173.423 174.900 0.041 0.000 1.324 20 G CA -0.543 44.598 45.100 0.069 0.000 0.984 20 G HN -0.240 8.136 8.290 0.144 0.000 0.586 21 T N -3.731 110.839 114.554 0.027 0.000 3.473 21 T HA 0.032 4.393 4.350 0.019 0.000 0.247 21 T C 1.256 175.962 174.700 0.011 0.000 1.010 21 T CA -0.895 61.215 62.100 0.018 0.000 0.940 21 T CB -0.781 68.095 68.868 0.013 0.000 1.068 21 T HN -0.098 8.157 8.240 0.026 0.000 0.604 22 G N 1.870 110.676 108.800 0.010 0.000 4.148 22 G HA2 -0.503 3.457 3.960 -0.000 0.000 0.221 22 G HA3 -0.503 3.458 3.960 0.002 0.000 0.221 22 G C 0.372 175.274 174.900 0.004 0.000 1.373 22 G CA 1.250 46.352 45.100 0.003 0.000 0.940 22 G HN -0.646 7.531 8.290 0.014 0.122 0.610 23 A N 2.499 125.321 122.820 0.004 0.000 1.940 23 A HA -0.200 4.121 4.320 0.001 0.000 0.219 23 A C 1.400 178.986 177.584 0.004 0.000 1.176 23 A CA 2.872 54.911 52.037 0.003 0.000 0.631 23 A CB -0.445 18.556 19.000 0.002 0.000 0.814 23 A HN -0.132 7.949 8.150 0.005 0.072 0.446 24 L N -2.374 118.853 121.223 0.007 0.000 2.046 24 L HA -0.350 3.994 4.340 0.006 0.000 0.208 24 L C 1.021 177.896 176.870 0.010 0.000 1.077 24 L CA 3.238 58.084 54.840 0.009 0.000 0.747 24 L CB -0.559 41.509 42.059 0.015 0.000 0.896 24 L HN 0.074 8.300 8.230 0.009 0.009 0.432 25 K N -2.250 118.156 120.400 0.010 0.000 2.057 25 K HA -0.424 3.903 4.320 0.012 0.000 0.207 25 K C 2.248 178.851 176.600 0.004 0.000 1.049 25 K CA 3.673 59.965 56.287 0.008 0.000 0.931 25 K CB -0.848 31.653 32.500 0.001 0.000 0.714 25 K HN -0.198 7.972 8.250 0.011 0.086 0.440 26 R N -1.125 119.375 120.500 0.001 0.000 2.081 26 R HA -0.279 4.061 4.340 -0.001 0.000 0.235 26 R C 1.994 178.293 176.300 -0.003 0.000 1.131 26 R CA 2.583 58.683 56.100 -0.001 0.000 0.960 26 R CB -0.505 29.794 30.300 -0.002 0.000 0.856 26 R HN -0.089 8.104 8.270 0.002 0.078 0.436 27 R N -0.697 119.802 120.500 -0.002 0.000 2.073 27 R HA -0.252 4.083 4.340 -0.008 0.000 0.234 27 R C 2.549 178.846 176.300 -0.005 0.000 1.134 27 R CA 3.298 59.395 56.100 -0.005 0.000 0.952 27 R CB -0.331 29.966 30.300 -0.004 0.000 0.850 27 R HN -0.445 7.749 8.270 -0.000 0.077 0.433 28 I N -0.489 120.082 120.570 0.001 0.000 2.127 28 I HA -0.540 3.631 4.170 0.003 0.000 0.241 28 I C 1.911 178.030 176.117 0.004 0.000 1.075 28 I CA 4.054 65.357 61.300 0.004 0.000 1.334 28 I CB 0.075 38.083 38.000 0.012 0.000 1.040 28 I HN 0.072 8.284 8.210 0.003 0.000 0.405 29 M N -2.631 116.971 119.600 0.004 0.000 2.229 29 M HA -0.365 4.386 4.480 0.010 -0.265 0.264 29 M C 1.945 178.244 176.300 -0.003 0.000 1.063 29 M CA 3.295 58.597 55.300 0.004 0.000 1.114 29 M CB 0.068 32.670 32.600 0.004 0.000 1.387 29 M HN 0.140 8.323 8.290 0.003 0.109 0.420 30 D N -0.745 119.650 120.400 -0.009 0.000 2.144 30 D HA -0.199 4.431 4.640 -0.015 0.000 0.200 30 D C 1.909 178.189 176.300 -0.034 0.000 0.978 30 D CA 2.567 56.556 54.000 -0.018 0.000 0.833 30 D CB 0.379 41.168 40.800 -0.018 0.000 0.961 30 D HN -0.251 7.997 8.370 -0.007 0.118 0.470 31 M N -4.069 115.511 119.600 -0.034 0.000 2.476 31 M HA -0.144 4.286 4.480 -0.082 0.000 0.262 31 M C 0.685 176.946 176.300 -0.064 0.000 1.079 31 M CA 1.299 56.564 55.300 -0.058 0.000 1.104 31 M CB 0.947 33.523 32.600 -0.041 0.000 1.409 31 M HN -0.612 7.649 8.290 -0.022 0.016 0.467 32 G N -3.721 105.065 108.800 -0.023 0.000 2.380 32 G HA2 -0.231 3.739 3.960 0.016 0.000 0.197 32 G HA3 -0.231 3.736 3.960 0.011 0.000 0.197 32 G C -0.910 174.013 174.900 0.037 0.000 1.001 32 G CA -0.273 44.833 45.100 0.011 0.000 0.668 32 G HN -0.657 7.458 8.290 -0.014 0.166 0.483 33 I N 4.568 125.155 120.570 0.028 0.000 2.574 33 I HA 0.022 4.223 4.170 0.051 0.000 0.291 33 I C -0.791 175.346 176.117 0.032 0.000 1.131 33 I CA -1.590 59.732 61.300 0.037 0.000 1.352 33 I CB -2.915 35.103 38.000 0.031 0.000 1.431 33 I HN -0.572 7.588 8.210 0.014 0.058 0.543 34 T N 5.127 119.704 114.554 0.039 0.000 2.916 34 T HA 0.450 4.814 4.350 0.025 0.000 0.292 34 T C -0.171 174.549 174.700 0.034 0.000 1.055 34 T CA -2.546 59.573 62.100 0.032 0.000 1.009 34 T CB 2.901 71.788 68.868 0.032 0.000 1.118 34 T HN 0.003 8.271 8.240 0.048 0.000 0.497 35 R N 4.251 124.766 120.500 0.026 0.000 2.402 35 R HA -0.332 4.028 4.340 0.032 0.000 0.331 35 R C 0.395 176.712 176.300 0.029 0.000 1.040 35 R CA 1.349 57.465 56.100 0.026 0.000 0.980 35 R CB -1.174 29.134 30.300 0.014 0.000 0.967 35 R HN 0.538 8.820 8.270 0.020 0.000 0.440 36 G N 3.270 112.092 108.800 0.037 0.000 2.428 36 G HA2 -0.171 3.811 3.960 0.037 0.000 0.199 36 G HA3 -0.171 3.807 3.960 0.031 0.000 0.199 36 G C -0.566 174.361 174.900 0.045 0.000 1.005 36 G CA -0.726 44.396 45.100 0.037 0.000 0.671 36 G HN 0.327 8.550 8.290 0.043 0.092 0.485 37 C N 1.617 120.947 119.300 0.050 0.000 2.644 37 C HA 0.184 4.678 4.460 0.056 0.000 0.417 37 C C -0.292 174.740 174.990 0.070 0.000 1.304 37 C CA -0.830 58.224 59.018 0.059 0.000 2.035 37 C CB 1.913 29.691 27.740 0.063 0.000 2.673 37 C HN -0.390 7.812 8.230 0.047 0.056 0.602 38 E N 3.523 123.770 120.200 0.078 0.000 2.301 38 E HA 0.423 4.944 4.350 0.093 -0.115 0.275 38 E C -1.352 175.313 176.600 0.108 0.000 1.030 38 E CA -1.238 55.219 56.400 0.095 0.000 0.852 38 E CB 1.164 30.926 29.700 0.104 0.000 1.060 38 E HN 0.003 8.406 8.360 0.072 0.000 0.401 39 I N 1.278 121.917 120.570 0.114 0.000 2.410 39 I HA 0.274 4.521 4.170 0.129 0.000 0.286 39 I C -1.736 174.465 176.117 0.140 0.000 1.009 39 I CA -1.268 60.103 61.300 0.118 0.000 1.111 39 I CB 2.793 40.843 38.000 0.083 0.000 1.262 39 I HN 0.951 9.110 8.210 0.107 0.116 0.443 40 Y N 9.584 129.912 120.300 0.046 0.000 2.477 40 Y HA 0.202 4.778 4.550 0.044 0.000 0.349 40 Y C -0.981 174.941 175.900 0.036 0.000 0.977 40 Y CA -1.087 57.038 58.100 0.041 0.000 1.214 40 Y CB 0.909 39.392 38.460 0.037 0.000 1.124 40 Y HN -0.297 8.141 8.280 0.262 0.000 0.521 41 I N 8.657 129.104 120.570 -0.206 0.000 2.578 41 I HA -0.202 3.954 4.170 -0.024 0.000 0.286 41 I C 0.007 176.063 176.117 -0.101 0.000 1.126 41 I CA 0.047 61.275 61.300 -0.120 0.000 1.380 41 I CB -2.327 35.593 38.000 -0.132 0.000 1.408 41 I HN 0.135 8.144 8.210 -0.334 0.000 0.532 42 R N 8.043 128.566 120.500 0.038 0.000 2.055 42 R HA -0.029 4.411 4.340 0.166 0.000 0.221 42 R C 0.356 176.683 176.300 0.045 0.000 1.154 42 R CA 0.543 56.703 56.100 0.099 0.000 0.975 42 R CB 0.903 31.278 30.300 0.124 0.000 0.869 42 R HN 0.437 8.735 8.270 0.047 0.000 0.437 43 K N -1.309 119.106 120.400 0.026 0.000 2.581 43 K HA 0.179 4.504 4.320 0.009 0.000 0.249 43 K C -2.594 174.007 176.600 0.001 0.000 0.966 43 K CA -1.025 55.270 56.287 0.014 0.000 0.811 43 K CB 2.441 34.954 32.500 0.022 0.000 1.223 43 K HN -0.138 8.024 8.250 0.027 0.105 0.438 44 V N 7.976 127.885 119.914 -0.009 0.000 2.370 44 V HA 0.168 4.279 4.120 -0.014 0.000 0.283 44 V C -0.690 175.397 176.094 -0.012 0.000 1.023 44 V CA -0.894 61.396 62.300 -0.016 0.000 0.857 44 V CB 1.468 33.274 31.823 -0.028 0.000 0.985 44 V HN -0.053 8.131 8.190 -0.010 0.000 0.443 45 A N 8.359 131.173 122.820 -0.010 0.000 2.445 45 A HA 0.187 4.504 4.320 -0.005 0.000 0.242 45 A C -0.638 176.939 177.584 -0.012 0.000 1.075 45 A CA -1.571 50.461 52.037 -0.008 0.000 0.777 45 A CB -0.822 18.174 19.000 -0.007 0.000 1.013 45 A HN -0.145 7.999 8.150 -0.010 0.000 0.493 46 P HA -0.166 4.246 4.420 -0.013 0.000 0.225 46 P C -0.486 176.807 177.300 -0.013 0.000 1.148 46 P CA 1.894 64.987 63.100 -0.011 0.000 0.779 46 P CB -0.102 31.593 31.700 -0.008 0.000 0.780 47 L N -3.975 117.241 121.223 -0.012 0.000 2.478 47 L HA 0.066 4.398 4.340 -0.012 0.000 0.223 47 L C 0.968 177.828 176.870 -0.017 0.000 1.140 47 L CA 0.060 54.892 54.840 -0.013 0.000 0.842 47 L CB -0.332 41.720 42.059 -0.011 0.000 0.953 47 L HN -0.237 7.942 8.230 -0.010 0.045 0.452 48 G N -1.410 107.378 108.800 -0.020 0.000 2.234 48 G HA2 -0.375 3.567 3.960 -0.030 0.000 0.235 48 G HA3 -0.375 3.568 3.960 -0.028 0.000 0.235 48 G C -1.296 173.589 174.900 -0.025 0.000 0.997 48 G CA -0.032 45.052 45.100 -0.026 0.000 0.623 48 G HN 0.028 8.105 8.290 -0.018 0.202 0.514 49 D N 0.203 120.592 120.400 -0.018 0.000 2.857 49 D HA 0.350 4.980 4.640 -0.017 0.000 0.227 49 D C -2.440 173.854 176.300 -0.010 0.000 1.192 49 D CA -3.037 50.954 54.000 -0.015 0.000 0.857 49 D CB 2.180 42.971 40.800 -0.015 0.000 1.645 49 D HN -0.481 7.778 8.370 -0.016 0.101 0.482 50 P HA 0.240 4.654 4.420 -0.010 0.000 0.284 50 P C -1.518 175.778 177.300 -0.006 0.000 1.287 50 P CA -1.006 62.090 63.100 -0.007 0.000 0.824 50 P CB 2.064 33.762 31.700 -0.002 0.000 1.180 51 I N -0.767 119.799 120.570 -0.007 0.000 2.330 51 I HA 0.252 4.537 4.170 -0.008 -0.120 0.289 51 I C -0.921 175.200 176.117 0.007 0.000 1.001 51 I CA -0.871 60.426 61.300 -0.006 0.000 1.193 51 I CB 1.001 38.991 38.000 -0.017 0.000 1.345 51 I HN 0.385 8.591 8.210 -0.007 0.000 0.461 52 Q N 8.508 128.316 119.800 0.014 0.000 2.295 52 Q HA 0.636 5.212 4.340 0.031 -0.217 0.259 52 Q C -0.201 175.824 176.000 0.042 0.000 0.976 52 Q CA -0.298 55.523 55.803 0.030 0.000 0.923 52 Q CB 0.282 29.040 28.738 0.033 0.000 1.185 52 Q HN 0.895 9.074 8.270 0.009 0.097 0.410 53 I N -2.512 118.091 120.570 0.056 0.000 2.865 53 I HA 0.610 4.949 4.170 0.084 -0.118 0.302 53 I C -2.520 173.657 176.117 0.101 0.000 1.140 53 I CA -2.353 58.992 61.300 0.076 0.000 1.021 53 I CB 4.644 42.680 38.000 0.060 0.000 1.233 53 I HN 1.112 9.354 8.210 0.053 0.000 0.427 54 N N 3.494 122.272 118.700 0.131 0.000 2.476 54 N HA 0.579 5.604 4.740 0.116 -0.216 0.257 54 N C -1.429 174.156 175.510 0.124 0.000 0.970 54 N CA -1.266 51.857 53.050 0.123 0.000 0.938 54 N CB 1.392 39.944 38.487 0.108 0.000 1.144 54 N HN -0.105 8.372 8.380 0.162 0.000 0.500 55 V N 5.741 125.735 119.914 0.133 0.000 2.588 55 V HA 0.468 4.656 4.120 0.114 0.000 0.304 55 V C -0.237 175.962 176.094 0.175 0.000 1.042 55 V CA -1.163 61.218 62.300 0.135 0.000 0.877 55 V CB 3.156 35.055 31.823 0.127 0.000 0.996 55 V HN 0.887 9.079 8.190 0.156 0.092 0.425 56 R N 5.654 126.222 120.500 0.114 0.000 3.953 56 R HA -0.398 3.974 4.340 0.053 0.000 0.340 56 R C 0.142 176.369 176.300 -0.122 0.000 1.195 56 R CA 0.914 57.068 56.100 0.090 0.000 0.929 56 R CB -2.658 27.799 30.300 0.263 0.000 1.402 56 R HN 1.300 9.623 8.270 0.089 0.000 0.540 57 G N -4.507 104.211 108.800 -0.137 0.000 2.194 57 G HA2 -0.401 3.460 3.960 -0.164 0.000 0.236 57 G HA3 -0.401 3.312 3.960 -0.412 0.000 0.236 57 G C -0.922 173.771 174.900 -0.346 0.000 0.987 57 G CA -0.093 44.835 45.100 -0.286 0.000 0.635 57 G HN -0.033 8.270 8.290 -0.023 -0.026 0.520 58 Y N 1.014 121.326 120.300 0.020 0.000 2.328 58 Y HA 0.000 4.560 4.550 0.016 0.000 0.337 58 Y C -1.700 174.216 175.900 0.026 0.000 1.008 58 Y CA -1.204 56.908 58.100 0.019 0.000 1.129 58 Y CB 1.263 39.734 38.460 0.018 0.000 1.185 58 Y HN -0.134 7.984 8.280 0.042 0.188 0.476 59 E N 6.220 126.513 120.200 0.154 0.000 2.081 59 E HA 0.512 5.130 4.350 0.111 -0.201 0.276 59 E C -0.990 175.669 176.600 0.099 0.000 0.950 59 E CA -0.895 55.570 56.400 0.108 0.000 0.776 59 E CB 0.947 30.691 29.700 0.073 0.000 1.094 59 E HN 0.367 8.811 8.360 0.141 0.000 0.402 60 L N 3.041 124.316 121.223 0.086 0.000 2.322 60 L HA 0.606 4.979 4.340 0.054 0.000 0.252 60 L C -1.838 175.058 176.870 0.043 0.000 1.055 60 L CA -1.895 52.981 54.840 0.060 0.000 0.849 60 L CB 3.408 45.499 42.059 0.052 0.000 1.446 60 L HN 0.721 9.005 8.230 0.089 0.000 0.416 61 S N -0.095 115.622 115.700 0.028 0.000 2.433 61 S HA 0.468 5.128 4.470 0.022 -0.177 0.310 61 S C -1.410 173.198 174.600 0.013 0.000 1.097 61 S CA -0.445 57.766 58.200 0.019 0.000 1.103 61 S CB 0.675 63.883 63.200 0.014 0.000 0.992 61 S HN -0.040 8.285 8.310 0.024 0.000 0.469 62 L N 5.612 126.841 121.223 0.010 0.000 2.307 62 L HA 0.365 4.707 4.340 0.004 0.000 0.284 62 L C -1.099 175.769 176.870 -0.002 0.000 1.023 62 L CA -1.655 53.188 54.840 0.005 0.000 0.810 62 L CB 3.358 45.421 42.059 0.007 0.000 1.231 62 L HN 1.033 9.163 8.230 0.012 0.107 0.423 63 R N 4.264 124.761 120.500 -0.004 0.000 2.537 63 R HA 0.012 4.548 4.340 -0.008 -0.201 0.280 63 R C 1.369 177.661 176.300 -0.014 0.000 1.058 63 R CA -0.303 55.792 56.100 -0.008 0.000 1.057 63 R CB -0.065 30.230 30.300 -0.007 0.000 0.973 63 R HN 0.536 8.804 8.270 -0.003 0.000 0.438 64 K N 7.339 127.728 120.400 -0.018 0.000 2.211 64 K HA -0.360 3.941 4.320 -0.032 0.000 0.204 64 K C 1.511 178.094 176.600 -0.028 0.000 1.047 64 K CA 3.285 59.556 56.287 -0.027 0.000 0.935 64 K CB -0.227 32.255 32.500 -0.030 0.000 0.728 64 K HN 0.848 9.595 8.250 -0.016 -0.506 0.452 65 S N -1.351 114.337 115.700 -0.020 0.000 2.365 65 S HA -0.275 4.182 4.470 -0.021 0.000 0.225 65 S C 0.771 175.362 174.600 -0.015 0.000 1.039 65 S CA 2.599 60.788 58.200 -0.018 0.000 1.033 65 S CB -0.324 62.869 63.200 -0.012 0.000 0.887 65 S HN 0.272 8.550 8.310 -0.017 0.022 0.447 66 A N 0.095 122.908 122.820 -0.011 0.000 1.898 66 A HA -0.194 4.127 4.320 0.002 0.000 0.214 66 A C 1.851 179.430 177.584 -0.009 0.000 1.183 66 A CA 2.133 54.168 52.037 -0.004 0.000 0.622 66 A CB -0.255 18.746 19.000 0.001 0.000 0.824 66 A HN -0.597 7.460 8.150 -0.011 0.087 0.444 67 A N -0.969 121.839 122.820 -0.020 0.000 1.978 67 A HA -0.342 3.963 4.320 -0.025 0.000 0.220 67 A C 1.504 179.053 177.584 -0.058 0.000 1.170 67 A CA 2.894 54.910 52.037 -0.035 0.000 0.636 67 A CB -0.720 18.254 19.000 -0.043 0.000 0.810 67 A HN 0.115 8.197 8.150 -0.019 0.056 0.448 68 E N -3.799 116.367 120.200 -0.056 0.000 2.427 68 E HA -0.197 4.092 4.350 -0.102 0.000 0.196 68 E C 1.179 177.735 176.600 -0.072 0.000 1.028 68 E CA 1.559 57.914 56.400 -0.075 0.000 0.864 68 E CB 0.193 29.855 29.700 -0.063 0.000 0.813 68 E HN 0.139 8.352 8.360 -0.042 0.122 0.514 69 M N -2.018 117.559 119.600 -0.037 0.000 2.421 69 M HA 0.059 4.499 4.480 -0.066 0.000 0.258 69 M C -0.957 175.377 176.300 0.057 0.000 1.122 69 M CA -0.413 54.879 55.300 -0.012 0.000 1.078 69 M CB 2.282 34.895 32.600 0.021 0.000 1.380 69 M HN -0.228 7.846 8.290 -0.024 0.201 0.499 70 I N 0.935 121.531 120.570 0.043 0.000 2.496 70 I HA -0.219 4.025 4.170 0.123 0.000 0.285 70 I C -1.981 174.198 176.117 0.103 0.000 1.080 70 I CA 0.617 61.967 61.300 0.082 0.000 1.404 70 I CB 0.316 38.341 38.000 0.042 0.000 1.403 70 I HN -0.349 7.762 8.210 0.006 0.103 0.539 71 E N 7.691 128.001 120.200 0.184 0.000 2.081 71 E HA 0.476 5.089 4.350 0.174 -0.159 0.281 71 E C -0.912 175.785 176.600 0.163 0.000 0.986 71 E CA -1.422 55.099 56.400 0.202 0.000 0.796 71 E CB 1.235 31.110 29.700 0.292 0.000 1.085 71 E HN -0.021 8.453 8.360 0.189 0.000 0.398 72 V N 1.161 121.197 119.914 0.203 0.000 3.155 72 V HA 0.896 5.220 4.120 0.153 -0.112 0.313 72 V C -1.207 175.074 176.094 0.312 0.000 1.162 72 V CA -3.660 58.769 62.300 0.215 0.000 1.048 72 V CB 3.598 35.528 31.823 0.179 0.000 1.092 72 V HN -0.496 7.832 8.190 0.230 0.000 0.447 73 E N -0.350 119.968 120.200 0.196 0.000 2.248 73 E HA 0.267 4.600 4.350 -0.028 0.000 0.267 73 E C -1.607 175.029 176.600 0.061 0.000 0.877 73 E CA -1.901 54.540 56.400 0.068 0.000 0.759 73 E CB 3.367 33.075 29.700 0.015 0.000 1.182 73 E HN 0.281 8.629 8.360 0.155 0.106 0.418 74 L N 6.398 127.567 121.223 -0.091 0.000 2.401 74 L HA 0.083 4.467 4.340 0.073 0.000 0.283 74 L C -0.537 176.323 176.870 -0.017 0.000 1.151 74 L CA -0.711 54.114 54.840 -0.026 0.000 0.942 74 L CB -0.588 41.413 42.059 -0.097 0.000 1.283 74 L HN 0.565 8.552 8.230 -0.404 0.000 0.442 75 E N 6.454 126.674 120.200 0.033 0.000 2.166 75 E HA -0.099 4.279 4.350 0.046 0.000 0.279 75 E C -1.057 175.576 176.600 0.055 0.000 1.095 75 E CA -0.381 56.051 56.400 0.055 0.000 0.888 75 E CB 0.235 29.990 29.700 0.092 0.000 1.041 75 E HN -0.072 8.319 8.360 0.051 0.000 0.414 76 H N 8.955 127.993 119.070 -0.052 0.000 2.683 76 H HA 0.251 4.712 4.556 -0.159 0.000 0.270 76 H C -1.283 174.024 175.328 -0.035 0.000 1.201 76 H CA -1.081 54.914 56.048 -0.087 0.000 1.277 76 H CB -0.655 29.070 29.762 -0.061 0.000 1.400 76 H HN 0.338 8.686 8.280 0.113 0.000 0.504 77 H N 5.778 124.720 119.070 -0.214 0.000 2.595 77 H HA 0.119 4.529 4.556 -0.242 0.000 0.346 77 H C -1.589 173.558 175.328 -0.302 0.000 1.181 77 H CA -1.520 54.378 56.048 -0.251 0.000 1.242 77 H CB 1.600 31.257 29.762 -0.176 0.000 1.652 77 H HN 0.353 8.309 8.280 -0.541 0.000 0.548 78 H N -0.715 118.265 119.070 -0.150 0.000 2.544 78 H HA 0.289 4.728 4.556 -0.194 0.000 0.342 78 H C -0.777 174.500 175.328 -0.085 0.000 1.185 78 H CA -0.965 54.992 56.048 -0.151 0.000 1.264 78 H CB 1.773 31.469 29.762 -0.111 0.000 1.607 78 H HN -0.021 8.397 8.280 0.229 0.000 0.550 79 H N -0.394 118.688 119.070 0.021 0.000 2.483 79 H HA 0.293 4.877 4.556 0.047 0.000 0.338 79 H C -0.445 174.882 175.328 -0.002 0.000 1.152 79 H CA -0.021 56.032 56.048 0.009 0.000 1.264 79 H CB 1.164 30.944 29.762 0.029 0.000 1.510 79 H HN 0.096 8.513 8.280 0.228 0.000 0.530 80 H N -1.863 117.147 119.070 -0.099 0.000 2.918 80 H HA 0.190 4.633 4.556 -0.187 0.000 0.303 80 H C -1.687 173.542 175.328 -0.165 0.000 1.380 80 H CA -0.868 55.084 56.048 -0.161 0.000 1.134 80 H CB 0.695 30.368 29.762 -0.148 0.000 1.842 80 H HN -0.135 8.280 8.280 0.224 0.000 0.533 81 H N 0.000 118.950 119.070 -0.201 0.000 0.000 81 H HA 0.000 4.422 4.556 -0.223 0.000 0.000 81 H CA 0.000 55.890 56.048 -0.263 0.000 0.000 81 H CB 0.000 29.707 29.762 -0.092 0.000 0.000 81 H HN 0.000 8.225 8.280 -0.091 0.000 0.000