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 2ksw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPVGSDcEPK LcTMDLVPHc FLNPEKGIVV VHGGcALSKY KcQNPNHEKL DATA SEQUENCE GYTHEcEEAI KNAPRP 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 V HA 0.000 4.029 4.120 -0.152 0.000 0.244 1 V C 0.000 176.039 176.094 -0.091 0.000 1.182 1 V CA 0.000 62.229 62.300 -0.118 0.000 1.235 1 V CB 0.000 31.752 31.823 -0.119 0.000 1.184 2 P HA 0.149 4.630 4.420 -0.025 -0.076 0.271 2 P C -1.451 175.823 177.300 -0.044 0.000 1.233 2 P CA 0.038 63.099 63.100 -0.065 0.000 0.764 2 P CB 0.227 31.874 31.700 -0.089 0.000 0.825 3 V N -2.089 117.813 119.914 -0.019 0.000 2.811 3 V HA 0.322 4.533 4.120 -0.023 -0.104 0.266 3 V C -0.040 176.051 176.094 -0.005 0.000 0.872 3 V CA -0.332 61.958 62.300 -0.018 0.000 0.992 3 V CB 0.414 32.222 31.823 -0.025 0.000 1.016 3 V HN -0.158 8.028 8.190 -0.007 0.000 0.496 4 G N 2.503 111.306 108.800 0.004 0.000 3.574 4 G HA2 -0.071 3.896 3.960 0.011 0.000 0.262 4 G HA3 -0.071 3.901 3.960 0.021 0.000 0.262 4 G C 0.034 174.934 174.900 -0.001 0.000 1.231 4 G CA -0.519 44.586 45.100 0.010 0.000 1.608 4 G HN 0.143 8.436 8.290 0.006 0.000 0.628 5 S N -2.598 113.098 115.700 -0.007 0.000 3.445 5 S HA -0.367 4.095 4.470 -0.013 0.000 0.319 5 S C -0.541 174.048 174.600 -0.018 0.000 1.209 5 S CA 0.852 59.045 58.200 -0.011 0.000 0.934 5 S CB 0.036 63.233 63.200 -0.006 0.000 0.999 5 S HN -0.344 7.866 8.310 -0.008 0.095 0.582 6 D N -2.353 118.031 120.400 -0.026 0.000 2.454 6 D HA 0.097 4.713 4.640 -0.039 0.000 0.219 6 D C -1.249 175.022 176.300 -0.048 0.000 1.081 6 D CA 0.792 54.767 54.000 -0.042 0.000 0.867 6 D CB 1.323 42.088 40.800 -0.058 0.000 1.054 6 D HN -0.304 8.006 8.370 -0.022 0.046 0.500 7 c N -1.667 116.909 118.600 -0.041 0.000 3.241 7 c HA 0.146 4.691 4.570 -0.041 0.000 0.348 7 c C -2.626 171.442 174.090 -0.036 0.000 1.180 7 c CA -0.785 55.518 56.329 -0.043 0.000 1.273 7 c CB 1.857 44.335 42.510 -0.054 0.000 1.620 7 c HN -0.529 7.680 8.230 -0.034 0.000 0.510 8 E N 3.839 124.019 120.200 -0.034 0.000 2.266 8 E HA 0.479 4.810 4.350 -0.032 0.000 0.268 8 E C -2.546 174.034 176.600 -0.033 0.000 0.879 8 E CA -3.187 53.194 56.400 -0.031 0.000 0.762 8 E CB 1.433 31.118 29.700 -0.025 0.000 1.199 8 E HN 0.237 8.577 8.360 -0.034 0.000 0.422 9 P HA 0.113 4.511 4.420 -0.037 0.000 0.269 9 P C -1.187 176.097 177.300 -0.026 0.000 1.263 9 P CA -0.018 63.061 63.100 -0.034 0.000 0.813 9 P CB 0.066 31.743 31.700 -0.038 0.000 0.868 10 K N 2.795 123.181 120.400 -0.024 0.000 2.586 10 K HA 0.189 4.499 4.320 -0.017 0.000 0.198 10 K C -1.038 175.553 176.600 -0.016 0.000 1.170 10 K CA 0.192 56.468 56.287 -0.018 0.000 1.069 10 K CB 1.526 34.015 32.500 -0.018 0.000 0.944 10 K HN 0.395 8.630 8.250 -0.026 0.000 0.572 11 L N -0.067 121.145 121.223 -0.017 0.000 3.390 11 L HA 0.069 4.402 4.340 -0.011 0.000 0.223 11 L C -2.574 174.287 176.870 -0.014 0.000 0.985 11 L CA 0.696 55.528 54.840 -0.014 0.000 1.289 11 L CB 0.164 42.215 42.059 -0.013 0.000 1.682 11 L HN -0.652 7.565 8.230 -0.021 0.000 0.675 12 c N -1.834 116.759 118.600 -0.012 0.000 3.284 12 c HA 0.430 4.996 4.570 -0.007 0.000 0.348 12 c C -2.302 171.785 174.090 -0.005 0.000 1.448 12 c CA -1.574 54.748 56.329 -0.010 0.000 1.223 12 c CB 1.985 44.483 42.510 -0.020 0.000 1.588 12 c HN -0.207 8.016 8.230 -0.011 0.000 0.451 13 T N 1.370 115.924 114.554 0.001 0.000 2.876 13 T HA 0.329 4.682 4.350 0.006 0.000 0.289 13 T C -0.864 173.844 174.700 0.014 0.000 1.014 13 T CA -0.354 61.751 62.100 0.008 0.000 0.986 13 T CB 1.893 70.769 68.868 0.014 0.000 1.021 13 T HN 0.061 8.302 8.240 0.002 0.000 0.458 14 M N 0.255 119.865 119.600 0.018 0.000 2.114 14 M HA 0.119 4.612 4.480 0.022 0.000 0.293 14 M C -1.191 175.138 176.300 0.049 0.000 1.201 14 M CA 0.536 55.854 55.300 0.030 0.000 1.107 14 M CB 0.917 33.536 32.600 0.031 0.000 1.405 14 M HN 0.150 8.449 8.290 0.015 0.000 0.486 15 D N -2.524 117.923 120.400 0.078 0.000 2.827 15 D HA -0.001 4.678 4.640 0.065 0.000 0.336 15 D C -2.039 174.339 176.300 0.130 0.000 1.374 15 D CA 0.105 54.157 54.000 0.087 0.000 0.794 15 D CB 3.407 44.257 40.800 0.083 0.000 1.364 15 D HN 0.012 8.438 8.370 0.095 0.000 0.464 16 L N 0.085 121.359 121.223 0.086 0.000 3.100 16 L HA 0.262 4.644 4.340 0.069 0.000 0.259 16 L C -1.686 175.206 176.870 0.036 0.000 1.316 16 L CA 0.196 55.061 54.840 0.042 0.000 0.992 16 L CB 0.444 42.487 42.059 -0.027 0.000 1.390 16 L HN 0.212 8.480 8.230 0.064 0.000 0.550 17 V N 2.176 122.158 119.914 0.112 0.000 2.235 17 V HA 0.284 4.408 4.120 0.006 0.000 0.266 17 V C -1.803 174.372 176.094 0.135 0.000 1.055 17 V CA -3.466 58.888 62.300 0.090 0.000 0.844 17 V CB 0.669 32.580 31.823 0.147 0.000 1.097 17 V HN -0.482 7.745 8.190 0.164 0.062 0.453 18 P HA 0.140 4.907 4.420 0.263 -0.189 0.270 18 P C -1.149 176.078 177.300 -0.121 0.000 1.242 18 P CA -0.298 62.861 63.100 0.099 0.000 0.768 18 P CB 0.084 31.822 31.700 0.063 0.000 0.820 19 H N 3.176 122.255 119.070 0.014 0.000 2.864 19 H HA 0.362 4.759 4.556 -0.264 0.000 0.354 19 H C -1.361 173.533 175.328 -0.722 0.000 1.208 19 H CA -0.631 55.203 56.048 -0.357 0.000 1.191 19 H CB 5.600 35.083 29.762 -0.466 0.000 1.889 19 H HN 0.539 9.018 8.280 0.332 0.000 0.574 20 c N -1.436 116.757 118.600 -0.677 0.000 2.330 20 c HA 0.101 4.558 4.570 -0.387 -0.119 0.344 20 c C -1.189 172.257 174.090 -1.073 0.000 1.273 20 c CA 0.093 56.048 56.329 -0.624 0.000 1.879 20 c CB -0.531 41.811 42.510 -0.280 0.000 2.376 20 c HN 0.249 8.232 8.230 -0.412 0.000 0.534 21 F N 1.600 121.409 119.950 -0.235 0.000 2.629 21 F HA 0.357 4.425 4.527 -0.766 0.000 0.316 21 F C -1.765 173.940 175.800 -0.158 0.000 1.081 21 F CA -2.240 55.471 58.000 -0.482 0.000 0.954 21 F CB 3.736 42.371 39.000 -0.609 0.000 1.337 21 F HN 0.434 8.669 8.300 -0.108 0.000 0.474 22 L N 0.413 121.763 121.223 0.212 0.000 2.296 22 L HA 0.332 4.903 4.340 0.193 -0.115 0.286 22 L C -1.348 175.727 176.870 0.342 0.000 1.023 22 L CA -0.967 54.057 54.840 0.307 0.000 0.812 22 L CB 2.113 44.404 42.059 0.387 0.000 1.223 22 L HN 0.368 8.740 8.230 0.238 0.000 0.421 23 N N 4.107 122.934 118.700 0.212 0.000 2.362 23 N HA 0.437 5.276 4.740 0.164 0.000 0.298 23 N C -1.164 174.422 175.510 0.126 0.000 1.048 23 N CA -2.423 50.719 53.050 0.154 0.000 0.858 23 N CB 1.935 40.484 38.487 0.103 0.000 1.218 23 N HN -0.269 8.126 8.380 0.171 0.087 0.488 24 P HA -0.063 4.421 4.420 0.107 0.000 0.230 24 P C -0.838 176.496 177.300 0.057 0.000 1.158 24 P CA 1.507 64.654 63.100 0.079 0.000 0.769 24 P CB 0.290 32.016 31.700 0.044 0.000 0.807 25 E N -4.089 116.140 120.200 0.049 0.000 2.489 25 E HA 0.059 4.429 4.350 0.033 0.000 0.204 25 E C -0.742 175.881 176.600 0.039 0.000 1.006 25 E CA 0.625 57.047 56.400 0.036 0.000 0.936 25 E CB -0.080 29.635 29.700 0.025 0.000 1.002 25 E HN 0.140 8.473 8.360 0.054 0.060 0.488 26 K N -3.254 117.177 120.400 0.051 0.000 2.868 26 K HA 0.104 4.448 4.320 0.040 0.000 0.217 26 K C -0.273 176.364 176.600 0.061 0.000 1.712 26 K CA -0.027 56.289 56.287 0.049 0.000 1.134 26 K CB 2.519 35.047 32.500 0.046 0.000 2.040 26 K HN -0.633 7.480 8.250 0.064 0.175 0.487 27 G N -1.040 107.809 108.800 0.080 0.000 2.214 27 G HA2 -0.198 3.948 3.960 0.116 0.000 0.200 27 G HA3 -0.198 3.805 3.960 0.072 0.000 0.200 27 G C -1.560 173.394 174.900 0.090 0.000 1.126 27 G CA -0.433 44.722 45.100 0.091 0.000 1.284 27 G HN -0.418 7.924 8.290 0.087 0.000 0.493 28 I N 5.792 126.400 120.570 0.064 0.000 2.680 28 I HA -0.061 4.248 4.170 0.047 -0.111 0.286 28 I C -1.014 175.135 176.117 0.053 0.000 1.144 28 I CA 0.802 62.132 61.300 0.049 0.000 1.370 28 I CB -0.385 37.634 38.000 0.031 0.000 1.420 28 I HN 0.158 8.401 8.210 0.056 0.000 0.540 29 V N 10.597 130.555 119.914 0.073 0.000 2.569 29 V HA 0.265 4.425 4.120 0.066 0.000 0.301 29 V C -2.029 174.149 176.094 0.139 0.000 1.044 29 V CA -1.358 60.998 62.300 0.094 0.000 0.874 29 V CB 3.208 35.094 31.823 0.104 0.000 1.002 29 V HN 0.569 8.806 8.190 0.078 0.000 0.424 30 V N 9.332 129.304 119.914 0.097 0.000 2.394 30 V HA 0.927 5.331 4.120 0.107 -0.219 0.282 30 V C -1.043 175.146 176.094 0.158 0.000 1.031 30 V CA -2.499 59.863 62.300 0.104 0.000 0.881 30 V CB 1.160 32.995 31.823 0.021 0.000 0.982 30 V HN 0.190 8.420 8.190 0.067 0.000 0.451 31 V N 4.148 124.229 119.914 0.278 0.000 3.178 31 V HA 0.545 4.718 4.120 0.089 0.000 0.302 31 V C -2.534 173.693 176.094 0.223 0.000 1.262 31 V CA -2.426 59.965 62.300 0.153 0.000 1.030 31 V CB 4.205 36.035 31.823 0.010 0.000 1.074 31 V HN 0.304 8.771 8.190 0.462 0.000 0.438 32 H N -1.307 117.831 119.070 0.113 0.000 2.533 32 H HA 0.281 5.080 4.556 0.151 -0.153 0.343 32 H C 0.327 175.695 175.328 0.067 0.000 1.160 32 H CA -2.877 53.230 56.048 0.098 0.000 1.218 32 H CB 1.508 31.297 29.762 0.044 0.000 1.566 32 H HN 0.159 8.132 8.280 -0.511 0.000 0.522 33 G N 0.675 109.571 108.800 0.160 0.000 2.931 33 G HA2 -0.176 3.990 3.960 0.107 0.000 0.675 33 G HA3 -0.176 3.788 3.960 0.006 0.000 0.675 33 G C -0.057 174.874 174.900 0.052 0.000 1.339 33 G CA -0.619 44.527 45.100 0.076 0.000 0.866 33 G HN -0.487 7.937 8.290 0.223 0.000 0.616 34 G N 0.413 109.246 108.800 0.053 0.000 2.485 34 G HA2 -0.383 3.621 3.960 0.073 0.000 0.221 34 G HA3 -0.383 3.681 3.960 0.040 -0.080 0.221 34 G C 0.985 175.883 174.900 -0.003 0.000 1.115 34 G CA 1.981 47.107 45.100 0.043 0.000 0.751 34 G HN 0.250 8.533 8.290 0.059 0.042 0.567 35 c N 1.916 120.497 118.600 -0.032 0.000 2.413 35 c HA -0.422 4.119 4.570 -0.047 0.000 0.276 35 c C 1.736 175.747 174.090 -0.131 0.000 1.236 35 c CA 3.764 60.054 56.329 -0.066 0.000 1.735 35 c CB -2.055 40.414 42.510 -0.068 0.000 2.031 35 c HN -0.301 7.877 8.230 -0.020 0.040 0.474 36 A N -0.352 122.341 122.820 -0.213 0.000 1.972 36 A HA -0.292 3.774 4.320 -0.423 0.000 0.219 36 A C 1.884 179.096 177.584 -0.620 0.000 1.169 36 A CA 3.070 54.813 52.037 -0.489 0.000 0.635 36 A CB -0.925 17.703 19.000 -0.620 0.000 0.810 36 A HN -0.239 7.815 8.150 -0.159 0.000 0.446 37 L N -2.094 118.988 121.223 -0.236 0.000 2.095 37 L HA -0.163 4.261 4.340 0.141 0.000 0.204 37 L C 1.985 178.894 176.870 0.065 0.000 1.080 37 L CA 2.455 57.317 54.840 0.036 0.000 0.759 37 L CB -0.144 42.013 42.059 0.164 0.000 0.914 37 L HN -0.705 7.323 8.230 -0.124 0.128 0.439 38 S N 0.015 115.719 115.700 0.006 0.000 2.345 38 S HA -0.325 4.159 4.470 0.023 0.000 0.220 38 S C 2.324 176.913 174.600 -0.018 0.000 1.031 38 S CA 4.107 62.309 58.200 0.003 0.000 0.996 38 S CB -0.062 63.133 63.200 -0.009 0.000 0.882 38 S HN 0.278 8.469 8.310 -0.018 0.108 0.445 39 K N 1.255 121.627 120.400 -0.048 0.000 2.063 39 K HA -0.279 4.010 4.320 -0.052 0.000 0.208 39 K C 1.902 178.481 176.600 -0.036 0.000 1.048 39 K CA 3.323 59.577 56.287 -0.055 0.000 0.928 39 K CB -0.236 32.218 32.500 -0.078 0.000 0.713 39 K HN 0.288 8.391 8.250 -0.067 0.106 0.442 40 Y N -0.603 119.599 120.300 -0.164 0.000 2.151 40 Y HA -0.436 4.182 4.550 -0.102 -0.129 0.284 40 Y C 1.582 177.461 175.900 -0.034 0.000 1.166 40 Y CA 3.299 61.337 58.100 -0.103 0.000 1.163 40 Y CB -0.209 38.198 38.460 -0.088 0.000 0.974 40 Y HN -0.535 7.737 8.280 -0.013 0.000 0.511 41 K N -2.373 117.939 120.400 -0.148 0.000 2.288 41 K HA -0.317 3.780 4.320 -0.370 0.000 0.201 41 K C 0.856 177.346 176.600 -0.182 0.000 1.048 41 K CA 2.331 58.492 56.287 -0.209 0.000 0.956 41 K CB -0.458 32.008 32.500 -0.056 0.000 0.746 41 K HN -0.223 7.938 8.250 0.020 0.100 0.461 42 c N -1.374 117.147 118.600 -0.133 0.000 2.544 42 c HA -0.076 4.437 4.570 -0.096 0.000 0.280 42 c C 2.019 176.029 174.090 -0.134 0.000 1.295 42 c CA 1.526 57.791 56.329 -0.108 0.000 1.702 42 c CB -0.551 41.916 42.510 -0.072 0.000 2.090 42 c HN -0.305 7.698 8.230 -0.105 0.163 0.493 43 Q N 0.550 120.265 119.800 -0.141 0.000 2.096 43 Q HA -0.297 4.163 4.340 -0.112 -0.186 0.204 43 Q C 0.548 176.406 176.000 -0.236 0.000 0.982 43 Q CA 2.023 57.739 55.803 -0.146 0.000 0.850 43 Q CB 0.446 29.122 28.738 -0.103 0.000 0.901 43 Q HN 0.218 8.414 8.270 -0.122 0.000 0.422 44 N N -1.911 116.569 118.700 -0.366 0.000 2.707 44 N HA 0.344 4.839 4.740 -0.409 0.000 0.249 44 N C -1.600 173.642 175.510 -0.447 0.000 1.299 44 N CA -1.471 51.266 53.050 -0.522 0.000 0.769 44 N CB 1.004 38.883 38.487 -1.014 0.000 1.236 44 N HN -0.584 7.566 8.380 -0.383 0.000 0.524 45 P HA -0.013 4.346 4.420 -0.208 -0.064 0.234 45 P C -0.921 176.321 177.300 -0.096 0.000 1.167 45 P CA 1.362 64.357 63.100 -0.175 0.000 0.763 45 P CB -0.031 31.603 31.700 -0.110 0.000 0.835 46 N N -4.510 114.159 118.700 -0.052 0.000 2.356 46 N HA -0.017 4.741 4.740 0.031 0.000 0.178 46 N C -0.270 175.343 175.510 0.171 0.000 1.075 46 N CA 0.437 53.525 53.050 0.063 0.000 0.889 46 N CB 0.103 38.648 38.487 0.096 0.000 0.999 46 N HN 0.048 8.281 8.380 -0.111 0.081 0.464 47 H N 1.595 120.612 119.070 -0.087 0.000 2.597 47 H HA 0.076 4.659 4.556 0.045 0.000 0.370 47 H C -0.646 174.726 175.328 0.073 0.000 1.281 47 H CA 0.214 56.263 56.048 0.002 0.000 1.422 47 H CB 0.889 30.668 29.762 0.028 0.000 1.524 47 H HN -0.701 7.502 8.280 0.066 0.117 0.607 48 E N 0.388 120.774 120.200 0.309 0.000 2.191 48 E HA 0.099 4.608 4.350 0.266 0.000 0.263 48 E C -1.352 175.444 176.600 0.326 0.000 0.881 48 E CA -1.667 54.895 56.400 0.270 0.000 0.757 48 E CB 1.861 31.636 29.700 0.125 0.000 1.147 48 E HN 0.102 8.620 8.360 0.263 0.000 0.414 49 K N 7.391 128.003 120.400 0.354 0.000 2.361 49 K HA -0.237 3.908 4.320 -0.292 0.000 0.283 49 K C -0.303 176.216 176.600 -0.135 0.000 1.078 49 K CA 0.235 56.492 56.287 -0.049 0.000 1.041 49 K CB -0.444 31.985 32.500 -0.119 0.000 0.932 49 K HN 0.279 8.798 8.250 0.448 0.000 0.462 50 L N 5.321 126.453 121.223 -0.151 0.000 2.660 50 L HA -0.224 4.104 4.340 -0.020 0.000 0.272 50 L C 0.238 177.049 176.870 -0.097 0.000 1.194 50 L CA 0.792 55.580 54.840 -0.087 0.000 0.945 50 L CB -0.324 41.689 42.059 -0.076 0.000 1.212 50 L HN -0.130 7.995 8.230 -0.175 0.000 0.490 51 G N 2.698 111.488 108.800 -0.018 0.000 3.342 51 G HA2 -0.019 3.960 3.960 0.031 0.000 0.252 51 G HA3 -0.019 3.949 3.960 0.012 0.000 0.252 51 G C -0.403 174.500 174.900 0.005 0.000 1.011 51 G CA 0.388 45.493 45.100 0.009 0.000 0.869 51 G HN 0.585 8.889 8.290 0.024 0.000 0.514 52 Y N -1.128 119.158 120.300 -0.023 0.000 3.070 52 Y HA 0.118 4.639 4.550 -0.047 0.000 0.254 52 Y C -1.926 173.954 175.900 -0.034 0.000 1.070 52 Y CA -0.780 57.301 58.100 -0.033 0.000 1.229 52 Y CB 1.610 40.059 38.460 -0.019 0.000 1.264 52 Y HN -0.512 7.835 8.280 0.112 0.000 0.639 53 T N 0.702 115.332 114.554 0.126 0.000 2.909 53 T HA 0.255 4.694 4.350 0.148 0.000 0.286 53 T C 0.979 175.726 174.700 0.079 0.000 1.002 53 T CA -1.023 61.142 62.100 0.109 0.000 1.074 53 T CB 1.223 70.134 68.868 0.071 0.000 0.984 53 T HN -0.517 7.764 8.240 0.068 0.000 0.495 54 H N 4.566 123.665 119.070 0.049 0.000 2.489 54 H HA -0.266 4.317 4.556 0.045 0.000 0.295 54 H C 1.627 176.965 175.328 0.016 0.000 1.082 54 H CA 3.829 59.898 56.048 0.034 0.000 1.295 54 H CB -0.010 29.767 29.762 0.026 0.000 1.380 54 H HN 0.625 9.088 8.280 0.306 0.000 0.548 55 E N -0.626 119.642 120.200 0.114 0.000 2.358 55 E HA -0.095 4.293 4.350 0.065 0.000 0.195 55 E C 1.412 178.022 176.600 0.016 0.000 1.010 55 E CA 1.778 58.213 56.400 0.058 0.000 0.856 55 E CB -0.484 29.243 29.700 0.045 0.000 0.795 55 E HN 0.463 8.851 8.360 0.121 0.045 0.504 56 c N 0.178 118.775 118.600 -0.004 0.000 2.576 56 c HA 0.051 4.591 4.570 -0.049 0.000 0.267 56 c C 1.432 175.488 174.090 -0.056 0.000 1.364 56 c CA -0.317 55.984 56.329 -0.045 0.000 1.723 56 c CB -1.952 40.517 42.510 -0.068 0.000 1.778 56 c HN 0.243 8.291 8.230 0.012 0.188 0.572 57 E N 0.829 121.006 120.200 -0.038 0.000 2.219 57 E HA -0.396 3.913 4.350 -0.069 0.000 0.198 57 E C 2.030 178.607 176.600 -0.037 0.000 0.998 57 E CA 3.206 59.580 56.400 -0.043 0.000 0.818 57 E CB -0.270 29.421 29.700 -0.016 0.000 0.741 57 E HN -0.355 7.910 8.360 -0.014 0.086 0.477 58 E N -0.339 119.846 120.200 -0.025 0.000 2.106 58 E HA -0.243 4.098 4.350 -0.015 0.000 0.192 58 E C 1.621 178.202 176.600 -0.032 0.000 0.984 58 E CA 2.775 59.163 56.400 -0.020 0.000 0.806 58 E CB -0.267 29.429 29.700 -0.007 0.000 0.750 58 E HN -0.613 7.700 8.360 -0.019 0.035 0.458 59 A N -1.388 121.402 122.820 -0.050 0.000 2.076 59 A HA -0.281 4.013 4.320 -0.044 0.000 0.220 59 A C 1.530 179.066 177.584 -0.079 0.000 1.160 59 A CA 2.838 54.835 52.037 -0.068 0.000 0.653 59 A CB -0.803 18.132 19.000 -0.108 0.000 0.801 59 A HN -0.235 7.780 8.150 -0.054 0.102 0.455 60 I N -2.891 117.632 120.570 -0.078 0.000 2.151 60 I HA -0.451 3.660 4.170 -0.099 0.000 0.243 60 I C 1.208 177.289 176.117 -0.061 0.000 1.080 60 I CA 2.488 63.740 61.300 -0.079 0.000 1.339 60 I CB -1.037 36.921 38.000 -0.069 0.000 1.039 60 I HN -0.574 7.432 8.210 -0.072 0.161 0.409 61 K N -4.198 116.176 120.400 -0.043 0.000 2.137 61 K HA -0.147 4.152 4.320 -0.036 0.000 0.202 61 K C 1.374 177.957 176.600 -0.028 0.000 1.052 61 K CA 1.644 57.912 56.287 -0.032 0.000 0.961 61 K CB 0.204 32.692 32.500 -0.021 0.000 0.741 61 K HN -0.534 7.693 8.250 -0.039 0.000 0.452 62 N N -0.524 118.163 118.700 -0.021 0.000 2.289 62 N HA -0.202 4.544 4.740 0.009 0.000 0.184 62 N C 0.016 175.517 175.510 -0.015 0.000 1.016 62 N CA 2.380 55.430 53.050 -0.000 0.000 0.872 62 N CB 0.351 38.849 38.487 0.020 0.000 0.973 62 N HN -0.587 7.778 8.380 -0.024 0.000 0.433 63 A N -1.315 121.475 122.820 -0.050 0.000 2.282 63 A HA 0.260 4.530 4.320 -0.083 0.000 0.319 63 A C -2.227 175.305 177.584 -0.087 0.000 1.121 63 A CA -2.441 49.547 52.037 -0.082 0.000 0.836 63 A CB 0.467 19.398 19.000 -0.115 0.000 1.146 63 A HN -0.181 7.814 8.150 -0.056 0.121 0.494 64 P HA 0.073 4.445 4.420 -0.079 0.000 0.271 64 P C -1.305 175.949 177.300 -0.075 0.000 1.226 64 P CA -0.152 62.894 63.100 -0.089 0.000 0.765 64 P CB 0.184 31.824 31.700 -0.100 0.000 0.835 65 R N 4.006 124.469 120.500 -0.061 0.000 2.787 65 R HA 0.557 4.862 4.340 -0.060 0.000 0.271 65 R C -1.674 174.599 176.300 -0.044 0.000 0.993 65 R CA -1.927 54.141 56.100 -0.054 0.000 0.993 65 R CB -1.309 28.962 30.300 -0.049 0.000 1.155 65 R HN 0.459 8.695 8.270 -0.057 0.000 0.486 66 P HA 0.000 4.401 4.420 -0.031 0.000 0.216 66 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 66 P CB 0.000 31.683 31.700 -0.029 0.000 0.726