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 2adr_1_A DATA FIRST_RESID 102 DATA SEQUENCE RSFVCEVCTR AFARQEHLKR HYRSHTNEKP YPCGLCNRAF TRRDLLIRHA DATA SEQUENCE QKIHSGNLGE 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 102 R HA 0.000 4.279 4.340 -0.101 0.000 0.208 102 R C 0.000 176.187 176.300 -0.189 0.000 0.893 102 R CA 0.000 56.014 56.100 -0.144 0.000 0.921 102 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 103 S N -1.326 114.220 115.700 -0.258 0.000 2.587 103 S HA 0.203 4.497 4.470 -0.293 0.000 0.269 103 S C -1.485 172.912 174.600 -0.337 0.000 1.154 103 S CA -0.276 57.774 58.200 -0.251 0.000 0.824 103 S CB 2.232 65.396 63.200 -0.060 0.000 1.118 103 S HN -0.276 7.882 8.310 -0.253 0.000 0.462 104 F N 2.695 122.687 119.950 0.071 0.000 2.405 104 F HA 0.072 4.622 4.527 0.038 0.000 0.358 104 F C -1.100 174.789 175.800 0.149 0.000 1.151 104 F CA 0.373 58.423 58.000 0.082 0.000 1.161 104 F CB 0.192 39.243 39.000 0.086 0.000 1.245 104 F HN 0.187 8.615 8.300 0.214 0.000 0.545 105 V N 2.731 122.765 119.914 0.200 0.000 2.435 105 V HA 0.198 4.629 4.120 0.300 -0.130 0.290 105 V C -0.375 175.812 176.094 0.155 0.000 1.030 105 V CA -2.358 60.058 62.300 0.193 0.000 0.881 105 V CB 1.822 33.702 31.823 0.094 0.000 0.983 105 V HN -0.206 8.046 8.190 0.102 0.000 0.445 106 C N 8.143 127.551 119.300 0.180 0.000 2.657 106 C HA -0.005 4.545 4.460 0.151 0.000 0.420 106 C C 0.033 175.087 174.990 0.106 0.000 1.323 106 C CA 0.908 60.017 59.018 0.152 0.000 1.894 106 C CB 0.974 28.830 27.740 0.194 0.000 2.681 106 C HN 0.215 8.602 8.230 0.261 0.000 0.613 107 E N 7.469 127.740 120.200 0.118 0.000 2.368 107 E HA -0.061 4.317 4.350 0.047 0.000 0.188 107 E C -1.010 175.613 176.600 0.038 0.000 1.061 107 E CA 1.540 57.986 56.400 0.076 0.000 0.933 107 E CB -0.549 29.197 29.700 0.077 0.000 1.091 107 E HN 0.435 8.906 8.360 0.185 0.000 0.458 108 V N -1.792 118.081 119.914 -0.069 0.000 3.137 108 V HA 0.049 4.094 4.120 -0.126 0.000 0.236 108 V C 0.661 176.652 176.094 -0.172 0.000 1.260 108 V CA 1.114 63.273 62.300 -0.237 0.000 1.244 108 V CB 1.430 32.796 31.823 -0.762 0.000 1.016 108 V HN -0.518 7.544 8.190 -0.048 0.100 0.477 109 C N -4.218 115.010 119.300 -0.120 0.000 3.255 109 C HA 0.526 4.987 4.460 0.002 0.000 0.282 109 C C -0.535 174.484 174.990 0.048 0.000 1.441 109 C CA -2.208 56.816 59.018 0.011 0.000 1.785 109 C CB 0.572 28.378 27.740 0.111 0.000 2.583 109 C HN -0.248 7.904 8.230 -0.129 0.000 0.615 110 T N -0.722 113.857 114.554 0.041 0.000 3.795 110 T HA -0.474 4.043 4.350 0.054 -0.134 0.370 110 T C -0.715 174.027 174.700 0.069 0.000 0.761 110 T CA 1.360 63.491 62.100 0.051 0.000 1.923 110 T CB -2.268 66.618 68.868 0.030 0.000 1.795 110 T HN -0.094 8.097 8.240 0.020 0.061 0.762 111 R N -2.459 118.110 120.500 0.114 0.000 2.524 111 R HA 0.043 4.411 4.340 0.047 0.000 0.236 111 R C -1.613 174.758 176.300 0.118 0.000 1.240 111 R CA -1.793 54.367 56.100 0.101 0.000 1.111 111 R CB 1.535 31.917 30.300 0.138 0.000 1.436 111 R HN -0.283 8.072 8.270 0.141 0.000 0.573 112 A N -2.122 120.690 122.820 -0.013 0.000 2.413 112 A HA 0.268 4.773 4.320 0.163 -0.088 0.307 112 A C -1.743 175.721 177.584 -0.199 0.000 1.087 112 A CA -1.095 50.950 52.037 0.013 0.000 0.750 112 A CB 2.221 21.188 19.000 -0.055 0.000 1.296 112 A HN 0.159 8.214 8.150 -0.159 0.000 0.423 113 F N -0.728 119.262 119.950 0.067 0.000 2.923 113 F HA 0.128 4.666 4.527 0.017 0.000 0.323 113 F C -1.349 174.550 175.800 0.165 0.000 1.189 113 F CA -0.490 57.556 58.000 0.076 0.000 0.930 113 F CB 3.633 42.681 39.000 0.081 0.000 1.414 113 F HN -0.055 8.435 8.300 0.315 0.000 0.496 114 A N -0.802 122.223 122.820 0.341 0.000 2.569 114 A HA 0.252 4.904 4.320 0.553 0.000 0.284 114 A C -1.747 175.911 177.584 0.123 0.000 0.948 114 A CA 0.239 52.469 52.037 0.322 0.000 1.007 114 A CB 0.374 19.441 19.000 0.111 0.000 1.232 114 A HN 0.448 8.772 8.150 0.289 0.000 0.530 115 R N -2.330 118.046 120.500 -0.206 0.000 2.710 115 R HA 0.196 4.231 4.340 -0.508 0.000 0.270 115 R C -0.592 175.113 176.300 -0.990 0.000 1.021 115 R CA -1.350 54.429 56.100 -0.533 0.000 0.889 115 R CB 2.324 32.494 30.300 -0.217 0.000 1.243 115 R HN -0.596 7.652 8.270 -0.038 0.000 0.464 116 Q N 1.981 121.280 119.800 -0.835 0.000 2.259 116 Q HA -0.004 3.864 4.340 -0.787 0.000 0.201 116 Q C 1.220 177.061 176.000 -0.265 0.000 0.938 116 Q CA 2.877 58.309 55.803 -0.619 0.000 0.872 116 Q CB 0.487 29.003 28.738 -0.370 0.000 0.971 116 Q HN 0.497 8.425 8.270 -0.570 0.000 0.494 117 E N -1.388 118.723 120.200 -0.149 0.000 2.152 117 E HA -0.238 4.054 4.350 -0.097 0.000 0.192 117 E C 2.111 178.645 176.600 -0.109 0.000 0.983 117 E CA 2.523 58.866 56.400 -0.094 0.000 0.818 117 E CB -0.552 29.108 29.700 -0.066 0.000 0.758 117 E HN 0.611 8.888 8.360 -0.138 0.000 0.467 118 H N 0.268 119.242 119.070 -0.160 0.000 2.261 118 H HA -0.187 4.340 4.556 -0.049 0.000 0.301 118 H C 2.105 177.262 175.328 -0.286 0.000 1.067 118 H CA 3.642 59.617 56.048 -0.121 0.000 1.297 118 H CB -0.362 29.401 29.762 0.003 0.000 1.377 118 H HN -0.058 8.307 8.280 0.170 0.017 0.492 119 L N -2.054 118.953 121.223 -0.360 0.000 2.353 119 L HA -0.256 3.516 4.340 -0.948 0.000 0.220 119 L C 1.425 178.204 176.870 -0.151 0.000 1.133 119 L CA 1.929 56.439 54.840 -0.550 0.000 0.798 119 L CB -0.313 41.467 42.059 -0.465 0.000 0.922 119 L HN -0.416 7.650 8.230 -0.273 0.000 0.445 120 K N -0.029 120.306 120.400 -0.109 0.000 1.984 120 K HA -0.318 4.003 4.320 0.002 0.000 0.209 120 K C 1.988 178.607 176.600 0.032 0.000 1.046 120 K CA 2.516 58.788 56.287 -0.025 0.000 0.934 120 K CB -0.811 31.654 32.500 -0.058 0.000 0.717 120 K HN -0.401 7.602 8.250 -0.148 0.158 0.438 121 R N -2.256 118.233 120.500 -0.019 0.000 2.152 121 R HA -0.301 4.030 4.340 -0.016 0.000 0.232 121 R C 2.459 178.758 176.300 -0.001 0.000 1.117 121 R CA 2.758 58.846 56.100 -0.020 0.000 0.981 121 R CB -0.124 30.140 30.300 -0.059 0.000 0.870 121 R HN -0.585 7.648 8.270 -0.062 0.000 0.451 122 H N -1.038 117.984 119.070 -0.081 0.000 2.462 122 H HA -0.176 4.328 4.556 -0.086 0.000 0.292 122 H C 2.225 177.551 175.328 -0.002 0.000 1.049 122 H CA 2.898 58.901 56.048 -0.075 0.000 1.334 122 H CB 0.254 29.931 29.762 -0.142 0.000 1.404 122 H HN -0.517 7.695 8.280 0.059 0.104 0.544 123 Y N 1.257 121.608 120.300 0.084 0.000 2.395 123 Y HA -0.135 4.614 4.550 0.331 0.000 0.293 123 Y C 1.083 176.993 175.900 0.017 0.000 1.123 123 Y CA 2.691 60.871 58.100 0.133 0.000 1.227 123 Y CB 0.051 38.566 38.460 0.091 0.000 1.012 123 Y HN -0.335 7.967 8.280 0.273 0.142 0.552 124 R N -2.180 118.304 120.500 -0.028 0.000 2.193 124 R HA -0.389 3.903 4.340 -0.080 0.000 0.229 124 R C 0.016 176.182 176.300 -0.225 0.000 1.110 124 R CA 2.841 58.878 56.100 -0.106 0.000 0.988 124 R CB 0.126 30.394 30.300 -0.054 0.000 0.871 124 R HN -0.599 7.581 8.270 0.052 0.122 0.458 125 S N -4.303 111.195 115.700 -0.337 0.000 2.602 125 S HA 0.090 4.546 4.470 -0.290 -0.160 0.246 125 S C 0.079 174.331 174.600 -0.580 0.000 1.009 125 S CA 0.127 58.075 58.200 -0.421 0.000 1.052 125 S CB -0.292 62.620 63.200 -0.480 0.000 0.778 125 S HN -0.712 7.249 8.310 -0.350 0.138 0.455 126 H N 1.083 119.934 119.070 -0.365 0.000 2.865 126 H HA 0.337 4.747 4.556 -0.243 0.000 0.247 126 H C -0.429 174.681 175.328 -0.364 0.000 1.181 126 H CA -0.258 55.574 56.048 -0.359 0.000 0.975 126 H CB 1.560 31.062 29.762 -0.433 0.000 1.899 126 H HN -0.310 7.644 8.280 -0.378 0.099 0.651 127 T N -2.526 111.907 114.554 -0.201 0.000 3.254 127 T HA 0.132 4.407 4.350 -0.126 0.000 0.267 127 T C 0.440 175.080 174.700 -0.101 0.000 0.946 127 T CA 1.362 63.371 62.100 -0.152 0.000 0.991 127 T CB 1.045 69.811 68.868 -0.169 0.000 1.205 127 T HN -0.434 7.813 8.240 -0.211 -0.134 0.494 128 N N 2.014 120.652 118.700 -0.103 0.000 2.313 128 N HA 0.063 4.770 4.740 -0.054 0.000 0.207 128 N C -1.059 174.410 175.510 -0.069 0.000 1.141 128 N CA 1.103 54.110 53.050 -0.071 0.000 0.830 128 N CB 0.231 38.680 38.487 -0.064 0.000 1.008 128 N HN -0.099 8.202 8.380 -0.131 0.000 0.481 129 E N -0.417 119.734 120.200 -0.081 0.000 2.351 129 E HA 0.143 4.451 4.350 -0.071 0.000 0.255 129 E C -0.570 176.003 176.600 -0.045 0.000 1.188 129 E CA -0.545 55.813 56.400 -0.070 0.000 0.940 129 E CB 0.959 30.613 29.700 -0.077 0.000 1.094 129 E HN -0.593 7.616 8.360 -0.090 0.097 0.474 130 K N 1.449 121.832 120.400 -0.028 0.000 2.402 130 K HA -0.075 4.302 4.320 0.052 -0.026 0.279 130 K C -1.183 175.396 176.600 -0.034 0.000 1.082 130 K CA -0.428 55.867 56.287 0.013 0.000 1.080 130 K CB 0.075 32.587 32.500 0.020 0.000 0.899 130 K HN 0.145 8.372 8.250 -0.037 0.000 0.469 131 P HA -0.011 4.273 4.420 -0.227 0.000 0.255 131 P C -1.250 175.703 177.300 -0.578 0.000 1.301 131 P CA 0.454 63.332 63.100 -0.369 0.000 0.817 131 P CB 0.414 31.804 31.700 -0.517 0.000 1.259 132 Y N 0.327 120.685 120.300 0.098 0.000 2.658 132 Y HA 0.317 4.935 4.550 0.113 0.000 0.362 132 Y C -2.389 173.633 175.900 0.204 0.000 1.017 132 Y CA -3.790 54.402 58.100 0.153 0.000 1.134 132 Y CB 0.425 39.007 38.460 0.203 0.000 1.144 132 Y HN -0.658 7.592 8.280 0.105 0.093 0.655 133 P HA 0.238 4.908 4.420 0.120 -0.178 0.281 133 P C -1.252 176.168 177.300 0.200 0.000 1.286 133 P CA -0.910 62.280 63.100 0.151 0.000 0.772 133 P CB -0.667 31.075 31.700 0.069 0.000 0.862 134 C N 5.243 124.701 119.300 0.263 0.000 2.634 134 C HA -0.074 4.555 4.460 0.281 0.000 0.418 134 C C 1.130 176.199 174.990 0.131 0.000 1.373 134 C CA 0.522 59.708 59.018 0.280 0.000 1.756 134 C CB 1.161 29.182 27.740 0.468 0.000 2.589 134 C HN -0.097 8.175 8.230 0.243 0.103 0.602 135 G N 6.157 114.995 108.800 0.064 0.000 3.518 135 G HA2 0.084 4.062 3.960 0.030 0.000 0.273 135 G HA3 0.084 4.049 3.960 0.009 0.000 0.273 135 G C -0.616 174.252 174.900 -0.053 0.000 1.199 135 G CA 0.257 45.364 45.100 0.013 0.000 0.899 135 G HN 0.705 9.033 8.290 0.063 0.000 0.533 136 L N -1.005 120.155 121.223 -0.105 0.000 2.713 136 L HA 0.339 4.583 4.340 -0.161 0.000 0.223 136 L C 0.379 177.240 176.870 -0.016 0.000 1.040 136 L CA 1.001 55.693 54.840 -0.247 0.000 0.894 136 L CB 1.307 42.762 42.059 -1.007 0.000 1.361 136 L HN -0.462 7.653 8.230 -0.029 0.098 0.490 137 C N -4.778 114.602 119.300 0.135 0.000 3.228 137 C HA 0.360 4.939 4.460 0.198 0.000 0.290 137 C C 0.366 175.439 174.990 0.139 0.000 1.301 137 C CA -1.771 57.388 59.018 0.235 0.000 1.703 137 C CB 1.592 29.590 27.740 0.429 0.000 2.141 137 C HN -0.297 8.021 8.230 0.146 0.000 0.656 138 N N 0.030 118.794 118.700 0.107 0.000 2.806 138 N HA -0.373 4.494 4.740 0.053 -0.095 0.248 138 N C -1.384 174.141 175.510 0.025 0.000 1.081 138 N CA 0.970 54.054 53.050 0.058 0.000 0.680 138 N CB -1.038 37.474 38.487 0.042 0.000 0.941 138 N HN -0.161 8.287 8.380 0.113 0.000 0.554 139 R N -2.276 118.235 120.500 0.018 0.000 3.055 139 R HA 0.365 4.618 4.340 -0.144 0.000 0.231 139 R C -2.007 174.167 176.300 -0.209 0.000 1.443 139 R CA -1.425 54.587 56.100 -0.146 0.000 1.063 139 R CB 3.478 33.617 30.300 -0.268 0.000 1.514 139 R HN -0.020 8.304 8.270 0.091 0.000 0.510 140 A N -1.692 120.842 122.820 -0.476 0.000 2.520 140 A HA 0.335 4.741 4.320 -0.097 -0.145 0.298 140 A C -1.730 175.465 177.584 -0.649 0.000 1.051 140 A CA -0.634 51.204 52.037 -0.333 0.000 0.690 140 A CB 2.570 21.472 19.000 -0.164 0.000 1.281 140 A HN 0.250 8.003 8.150 -0.661 0.000 0.402 141 F N -0.627 119.376 119.950 0.089 0.000 2.654 141 F HA 0.434 4.978 4.527 0.028 0.000 0.334 141 F C 0.108 176.014 175.800 0.177 0.000 1.078 141 F CA -1.811 56.241 58.000 0.087 0.000 0.986 141 F CB 4.096 43.130 39.000 0.056 0.000 1.362 141 F HN -0.132 8.226 8.300 0.265 0.101 0.498 142 T N -3.090 111.670 114.554 0.343 0.000 3.018 142 T HA -0.026 4.497 4.350 0.289 0.000 0.246 142 T C -0.467 174.419 174.700 0.310 0.000 1.026 142 T CA 0.433 62.701 62.100 0.280 0.000 1.081 142 T CB 0.865 69.821 68.868 0.146 0.000 0.970 142 T HN 0.122 8.560 8.240 0.330 0.000 0.475 143 R N 0.780 121.340 120.500 0.100 0.000 2.787 143 R HA 0.239 4.573 4.340 -0.010 0.000 0.271 143 R C 0.084 175.909 176.300 -0.792 0.000 0.993 143 R CA -1.266 54.740 56.100 -0.157 0.000 0.993 143 R CB 2.470 32.713 30.300 -0.096 0.000 1.155 143 R HN -0.490 7.852 8.270 0.119 0.000 0.486 144 R N 2.230 122.148 120.500 -0.969 0.000 2.093 144 R HA -0.309 2.861 4.340 -1.950 0.000 0.224 144 R C 0.590 176.580 176.300 -0.517 0.000 1.101 144 R CA 3.629 59.056 56.100 -1.122 0.000 0.979 144 R CB -0.036 29.961 30.300 -0.505 0.000 0.877 144 R HN 0.534 8.500 8.270 -0.507 0.000 0.441 145 D N -0.981 119.224 120.400 -0.325 0.000 2.218 145 D HA -0.224 4.307 4.640 -0.180 0.000 0.204 145 D C 1.877 178.030 176.300 -0.245 0.000 0.976 145 D CA 2.556 56.428 54.000 -0.213 0.000 0.853 145 D CB -1.091 39.627 40.800 -0.137 0.000 0.939 145 D HN 0.191 8.387 8.370 -0.290 0.000 0.481 146 L N -1.030 120.010 121.223 -0.305 0.000 2.005 146 L HA -0.290 3.901 4.340 -0.248 0.000 0.207 146 L C 1.677 178.164 176.870 -0.638 0.000 1.072 146 L CA 2.689 57.311 54.840 -0.362 0.000 0.744 146 L CB -0.235 41.672 42.059 -0.254 0.000 0.895 146 L HN -0.483 7.431 8.230 -0.320 0.124 0.433 147 L N -1.445 119.341 121.223 -0.727 0.000 2.081 147 L HA -0.489 3.131 4.340 -1.200 0.000 0.212 147 L C 1.975 178.664 176.870 -0.302 0.000 1.080 147 L CA 3.023 57.469 54.840 -0.658 0.000 0.754 147 L CB -0.091 41.809 42.059 -0.265 0.000 0.893 147 L HN -0.946 6.915 8.230 -0.615 0.000 0.433 148 I N -2.163 118.265 120.570 -0.236 0.000 2.202 148 I HA -0.559 3.555 4.170 -0.092 0.000 0.242 148 I C 1.503 177.552 176.117 -0.113 0.000 1.091 148 I CA 3.925 65.146 61.300 -0.132 0.000 1.368 148 I CB -0.313 37.619 38.000 -0.113 0.000 1.058 148 I HN -0.706 7.323 8.210 -0.279 0.013 0.410 149 R N -1.336 119.084 120.500 -0.135 0.000 2.241 149 R HA -0.355 3.945 4.340 -0.066 0.000 0.224 149 R C 2.147 178.418 176.300 -0.047 0.000 1.101 149 R CA 2.702 58.751 56.100 -0.086 0.000 0.995 149 R CB -0.403 29.846 30.300 -0.085 0.000 0.870 149 R HN -0.603 7.561 8.270 -0.177 0.000 0.463 150 H N -0.178 118.770 119.070 -0.203 0.000 2.294 150 H HA -0.120 4.401 4.556 -0.059 0.000 0.306 150 H C 1.014 176.353 175.328 0.017 0.000 1.065 150 H CA 2.733 58.715 56.048 -0.109 0.000 1.343 150 H CB 0.442 30.058 29.762 -0.244 0.000 1.396 150 H HN -0.461 7.562 8.280 -0.136 0.176 0.506 151 A N -1.345 121.380 122.820 -0.159 0.000 1.854 151 A HA -0.229 4.115 4.320 -0.053 -0.056 0.214 151 A C 2.600 180.143 177.584 -0.069 0.000 1.192 151 A CA 2.550 54.544 52.037 -0.072 0.000 0.611 151 A CB -0.460 18.551 19.000 0.019 0.000 0.832 151 A HN -0.610 7.512 8.150 -0.047 0.000 0.442 152 Q N -3.624 116.144 119.800 -0.053 0.000 2.308 152 Q HA -0.296 4.059 4.340 -0.030 -0.033 0.209 152 Q C 1.740 177.708 176.000 -0.053 0.000 0.985 152 Q CA 2.599 58.376 55.803 -0.043 0.000 0.881 152 Q CB -0.248 28.465 28.738 -0.040 0.000 0.917 152 Q HN -0.376 7.862 8.270 -0.053 0.000 0.443 153 K N -3.544 116.813 120.400 -0.072 0.000 2.308 153 K HA -0.028 4.263 4.320 -0.048 0.000 0.197 153 K C 0.201 176.741 176.600 -0.100 0.000 1.049 153 K CA 1.667 57.916 56.287 -0.063 0.000 0.991 153 K CB 0.869 33.349 32.500 -0.034 0.000 0.836 153 K HN -0.505 7.548 8.250 -0.084 0.146 0.500 154 I N -3.787 116.668 120.570 -0.191 0.000 3.739 154 I HA -0.050 4.009 4.170 -0.184 0.000 0.272 154 I C 0.987 176.902 176.117 -0.337 0.000 1.167 154 I CA 1.104 62.230 61.300 -0.290 0.000 1.386 154 I CB 1.626 39.372 38.000 -0.424 0.000 1.490 154 I HN -0.303 7.669 8.210 -0.218 0.107 0.452 155 H N 0.581 119.546 119.070 -0.174 0.000 2.281 155 H HA -0.095 4.410 4.556 -0.086 0.000 0.310 155 H C -0.489 174.791 175.328 -0.080 0.000 1.052 155 H CA 1.555 57.530 56.048 -0.121 0.000 1.331 155 H CB 0.925 30.598 29.762 -0.149 0.000 1.419 155 H HN -0.525 7.418 8.280 -0.451 0.067 0.518 156 S N -5.792 109.949 115.700 0.069 0.000 2.627 156 S HA -0.007 4.463 4.470 -0.001 0.000 0.270 156 S C -1.009 173.594 174.600 0.004 0.000 1.147 156 S CA -0.100 58.111 58.200 0.018 0.000 0.944 156 S CB 0.944 64.158 63.200 0.023 0.000 1.201 156 S HN -0.371 7.900 8.310 0.093 0.095 0.479 157 G N -0.624 108.174 108.800 -0.002 0.000 3.190 157 G HA2 0.167 4.151 3.960 -0.010 0.000 0.191 157 G HA3 0.167 4.206 3.960 -0.012 -0.086 0.191 157 G C -2.132 172.765 174.900 -0.006 0.000 1.523 157 G CA 0.437 45.532 45.100 -0.008 0.000 0.842 157 G HN 0.049 8.338 8.290 -0.001 0.000 0.782 158 N N -1.194 117.502 118.700 -0.007 0.000 2.740 158 N HA -0.303 4.434 4.740 -0.005 0.000 0.248 158 N C -0.663 174.844 175.510 -0.004 0.000 1.062 158 N CA 0.543 53.591 53.050 -0.005 0.000 0.704 158 N CB -1.218 37.267 38.487 -0.003 0.000 0.968 158 N HN 0.081 8.456 8.380 -0.008 0.000 0.547 159 L N -3.699 117.521 121.223 -0.006 0.000 3.423 159 L HA -0.261 4.076 4.340 -0.005 0.000 0.671 159 L C -1.027 175.841 176.870 -0.002 0.000 1.083 159 L CA 1.204 56.041 54.840 -0.004 0.000 1.201 159 L CB -0.367 41.691 42.059 -0.002 0.000 1.578 159 L HN 0.105 8.331 8.230 -0.008 0.000 0.839 160 G N 2.192 110.990 108.800 -0.003 0.000 2.368 160 G HA2 -0.179 3.782 3.960 0.002 0.000 0.302 160 G HA3 -0.179 3.779 3.960 -0.002 0.000 0.302 160 G C -2.185 172.711 174.900 -0.006 0.000 1.329 160 G CA -0.715 44.384 45.100 -0.002 0.000 0.935 160 G HN -0.362 7.924 8.290 -0.006 0.000 0.590 161 E N 0.000 120.194 120.200 -0.009 0.000 2.725 161 E HA 0.000 4.328 4.350 -0.037 0.000 0.291 161 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 161 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 161 E HN 0.000 8.356 8.360 -0.007 0.000 0.440