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 1tbo_1_A DATA FIRST_RESID 94 DATA SEQUENCE QTDDPRNKHK FRLHSYSSPT FCDHCGSLLY GLVHQGMKCS CCEMNVHRRC DATA SEQUENCE VRSVPSLCGV DHTERR 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 94 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 94 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 94 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 94 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 95 T N -3.827 110.725 114.554 -0.004 0.000 3.555 95 T HA 0.182 4.530 4.350 -0.003 0.000 0.290 95 T C -0.075 174.622 174.700 -0.005 0.000 0.893 95 T CA 0.162 62.260 62.100 -0.004 0.000 1.029 95 T CB 0.570 69.435 68.868 -0.003 0.000 1.188 95 T HN -0.399 7.839 8.240 -0.004 0.000 0.526 96 D N 4.952 125.348 120.400 -0.006 0.000 2.350 96 D HA 0.054 4.690 4.640 -0.008 0.000 0.249 96 D C -0.913 175.381 176.300 -0.010 0.000 1.119 96 D CA 0.646 54.641 54.000 -0.008 0.000 0.886 96 D CB 0.707 41.502 40.800 -0.008 0.000 1.195 96 D HN -0.298 8.069 8.370 -0.006 0.000 0.437 97 D N 2.968 123.361 120.400 -0.012 0.000 2.412 97 D HA 0.316 4.948 4.640 -0.014 0.000 0.224 97 D C -0.922 175.366 176.300 -0.019 0.000 1.093 97 D CA -2.587 51.404 54.000 -0.015 0.000 0.850 97 D CB 1.864 42.655 40.800 -0.015 0.000 1.046 97 D HN -0.024 8.339 8.370 -0.011 0.000 0.507 98 P HA 0.229 4.635 4.420 -0.023 0.000 0.279 98 P C -1.374 175.905 177.300 -0.034 0.000 1.282 98 P CA -0.842 62.243 63.100 -0.025 0.000 0.788 98 P CB 0.922 32.609 31.700 -0.022 0.000 1.139 99 R N -1.753 118.723 120.500 -0.040 0.000 2.510 99 R HA 0.207 4.509 4.340 -0.063 0.000 0.294 99 R C -1.415 174.846 176.300 -0.065 0.000 1.056 99 R CA -0.463 55.603 56.100 -0.057 0.000 0.918 99 R CB 0.339 30.606 30.300 -0.055 0.000 1.187 99 R HN 0.206 8.455 8.270 -0.035 0.000 0.437 100 N N 3.864 122.514 118.700 -0.083 0.000 3.464 100 N HA 0.254 4.953 4.740 -0.069 0.000 0.335 100 N C -1.212 174.216 175.510 -0.137 0.000 1.489 100 N CA -1.079 51.920 53.050 -0.084 0.000 0.652 100 N CB 1.043 39.494 38.487 -0.061 0.000 2.334 100 N HN 0.197 8.521 8.380 -0.093 0.000 0.560 101 K N -0.774 119.545 120.400 -0.134 0.000 2.155 101 K HA 0.070 4.238 4.320 -0.253 0.000 0.237 101 K C -0.124 176.267 176.600 -0.348 0.000 1.040 101 K CA -0.728 55.436 56.287 -0.206 0.000 0.912 101 K CB 0.595 33.054 32.500 -0.069 0.000 1.137 101 K HN 0.009 8.206 8.250 -0.090 0.000 0.498 102 H N -2.413 116.390 119.070 -0.445 0.000 3.107 102 H HA -0.288 4.007 4.556 -0.434 0.000 0.342 102 H C 1.282 176.170 175.328 -0.733 0.000 1.076 102 H CA 1.720 57.326 56.048 -0.737 0.000 1.356 102 H CB 0.022 28.906 29.762 -1.464 0.000 1.281 102 H HN 0.057 8.028 8.280 -0.515 0.000 0.604 103 K N 3.861 124.049 120.400 -0.353 0.000 3.173 103 K HA 0.078 4.308 4.320 -0.150 0.000 0.255 103 K C -0.708 175.847 176.600 -0.075 0.000 1.235 103 K CA -1.609 54.574 56.287 -0.173 0.000 1.250 103 K CB -1.120 31.339 32.500 -0.068 0.000 1.382 103 K HN -0.073 8.029 8.250 -0.247 0.000 0.421 104 F N 1.137 121.146 119.950 0.099 0.000 2.637 104 F HA -0.330 4.342 4.527 0.065 -0.106 0.372 104 F C 0.245 176.085 175.800 0.067 0.000 1.107 104 F CA 2.317 60.360 58.000 0.071 0.000 1.325 104 F CB -0.037 38.995 39.000 0.054 0.000 1.016 104 F HN -0.692 7.020 8.300 -0.828 0.092 0.593 105 R N 1.511 122.182 120.500 0.284 0.000 2.512 105 R HA 0.339 4.774 4.340 0.158 0.000 0.291 105 R C -1.647 174.761 176.300 0.179 0.000 1.097 105 R CA -1.950 54.265 56.100 0.192 0.000 0.940 105 R CB 1.633 32.041 30.300 0.178 0.000 1.198 105 R HN -0.014 8.420 8.270 0.316 0.025 0.429 106 L N 1.615 122.905 121.223 0.112 0.000 2.534 106 L HA 0.284 4.849 4.340 0.075 -0.180 0.271 106 L C -0.709 176.182 176.870 0.034 0.000 1.178 106 L CA 0.270 55.152 54.840 0.069 0.000 0.907 106 L CB -0.047 42.040 42.059 0.045 0.000 1.164 106 L HN 0.363 8.651 8.230 0.098 0.000 0.482 107 H N 7.306 126.298 119.070 -0.130 0.000 2.760 107 H HA 0.233 4.690 4.556 -0.164 0.000 0.301 107 H C -1.082 173.909 175.328 -0.561 0.000 1.498 107 H CA -0.823 55.043 56.048 -0.303 0.000 1.525 107 H CB 3.123 32.700 29.762 -0.308 0.000 1.771 107 H HN 0.278 8.604 8.280 0.075 0.000 0.827 108 S N -0.770 114.520 115.700 -0.682 0.000 2.721 108 S HA 0.250 4.364 4.470 -0.593 0.000 0.264 108 S C -1.245 173.051 174.600 -0.507 0.000 1.161 108 S CA -0.110 57.757 58.200 -0.555 0.000 1.113 108 S CB 0.532 63.605 63.200 -0.213 0.000 1.079 108 S HN 0.348 8.307 8.310 -0.585 0.000 0.479 109 Y N 3.634 123.939 120.300 0.009 0.000 2.594 109 Y HA 0.225 4.803 4.550 0.047 0.000 0.283 109 Y C 0.798 176.691 175.900 -0.012 0.000 1.140 109 Y CA 0.207 58.318 58.100 0.018 0.000 1.261 109 Y CB 0.825 39.291 38.460 0.010 0.000 1.358 109 Y HN 0.263 8.136 8.280 -0.678 0.000 0.513 110 S N -3.570 112.181 115.700 0.085 0.000 6.756 110 S HA -0.047 4.423 4.470 -0.000 0.000 0.065 110 S C -0.301 174.301 174.600 0.002 0.000 1.337 110 S CA 0.333 58.553 58.200 0.034 0.000 1.217 110 S CB -0.108 63.136 63.200 0.074 0.000 1.427 110 S HN 0.032 8.373 8.310 0.051 0.000 0.516 111 S N 2.218 117.944 115.700 0.043 0.000 2.578 111 S HA 0.321 4.777 4.470 -0.024 0.000 0.301 111 S C -2.644 171.915 174.600 -0.069 0.000 1.091 111 S CA -1.494 56.703 58.200 -0.004 0.000 1.032 111 S CB 0.853 64.085 63.200 0.053 0.000 1.064 111 S HN -0.262 8.109 8.310 0.101 0.000 0.508 112 P HA 0.034 4.643 4.420 -0.222 -0.322 0.275 112 P C -1.254 175.898 177.300 -0.247 0.000 1.227 112 P CA -0.596 62.285 63.100 -0.364 0.000 0.781 112 P CB 0.785 31.993 31.700 -0.820 0.000 0.906 113 T N 3.832 118.314 114.554 -0.121 0.000 2.824 113 T HA 0.132 4.529 4.350 0.079 0.000 0.277 113 T C -0.446 174.204 174.700 -0.083 0.000 0.975 113 T CA -1.055 61.038 62.100 -0.012 0.000 0.966 113 T CB 0.891 69.772 68.868 0.022 0.000 1.054 113 T HN -0.229 7.964 8.240 -0.079 0.000 0.533 114 F N -0.883 119.007 119.950 -0.101 0.000 2.406 114 F HA 0.030 4.514 4.527 -0.072 0.000 0.327 114 F C -0.335 175.369 175.800 -0.161 0.000 1.153 114 F CA 0.194 58.138 58.000 -0.093 0.000 1.218 114 F CB 0.930 39.901 39.000 -0.048 0.000 1.215 114 F HN -0.141 8.480 8.300 0.535 0.000 0.570 115 C N 2.133 121.415 119.300 -0.031 0.000 2.405 115 C HA 0.071 4.366 4.460 -0.275 0.000 0.365 115 C C 0.179 175.166 174.990 -0.005 0.000 1.233 115 C CA -1.468 57.446 59.018 -0.173 0.000 2.230 115 C CB 2.220 29.773 27.740 -0.312 0.000 2.443 115 C HN 0.115 8.260 8.230 0.042 0.110 0.556 116 D N 6.400 126.784 120.400 -0.027 0.000 2.346 116 D HA -0.049 4.601 4.640 0.016 0.000 0.206 116 D C 0.873 177.203 176.300 0.049 0.000 1.001 116 D CA 2.119 56.125 54.000 0.010 0.000 0.871 116 D CB -0.060 40.734 40.800 -0.009 0.000 0.943 116 D HN 0.265 8.584 8.370 -0.086 0.000 0.518 117 H N -0.555 118.502 119.070 -0.021 0.000 2.465 117 H HA 0.102 4.665 4.556 0.011 0.000 0.289 117 H C 0.746 176.102 175.328 0.046 0.000 1.022 117 H CA 1.505 57.559 56.048 0.011 0.000 1.340 117 H CB 1.233 30.996 29.762 0.001 0.000 1.437 117 H HN -0.253 8.065 8.280 0.116 0.032 0.539 118 C N -6.138 113.187 119.300 0.041 0.000 3.403 118 C HA 0.468 4.845 4.460 -0.138 0.000 0.317 118 C C 0.707 175.732 174.990 0.059 0.000 1.346 118 C CA -1.156 57.866 59.018 0.007 0.000 1.743 118 C CB 2.431 30.254 27.740 0.138 0.000 2.308 118 C HN -0.601 7.726 8.230 0.162 0.000 0.675 119 G N 1.781 110.638 108.800 0.095 0.000 2.176 119 G HA2 -0.385 3.858 3.960 0.154 0.000 0.252 119 G HA3 -0.385 3.635 3.960 0.100 0.000 0.252 119 G C -1.011 174.027 174.900 0.230 0.000 1.024 119 G CA 0.508 45.693 45.100 0.142 0.000 0.755 119 G HN -0.286 7.968 8.290 0.090 0.090 0.507 120 S N -0.016 115.817 115.700 0.221 0.000 2.482 120 S HA 0.216 4.787 4.470 0.169 0.000 0.303 120 S C -0.255 174.381 174.600 0.061 0.000 1.091 120 S CA -1.427 56.883 58.200 0.184 0.000 1.057 120 S CB 2.291 65.599 63.200 0.179 0.000 1.031 120 S HN -0.772 7.653 8.310 0.233 0.025 0.485 121 L N 3.505 124.578 121.223 -0.251 0.000 2.558 121 L HA -0.286 3.609 4.340 -0.923 -0.109 0.301 121 L C 0.599 177.407 176.870 -0.104 0.000 1.267 121 L CA 1.339 55.870 54.840 -0.514 0.000 0.854 121 L CB 0.433 42.251 42.059 -0.402 0.000 1.103 121 L HN 0.571 8.661 8.230 -0.234 0.000 0.522 122 L N 1.693 122.741 121.223 -0.292 0.000 2.583 122 L HA 0.152 4.642 4.340 0.249 0.000 0.239 122 L C -0.592 176.152 176.870 -0.209 0.000 1.347 122 L CA -0.488 54.269 54.840 -0.139 0.000 1.246 122 L CB -1.668 40.215 42.059 -0.295 0.000 1.496 122 L HN -0.037 7.916 8.230 -0.462 0.000 0.413 123 Y N 0.831 121.166 120.300 0.059 0.000 2.496 123 Y HA 0.167 4.715 4.550 -0.003 0.000 0.331 123 Y C 1.434 177.337 175.900 0.005 0.000 1.140 123 Y CA -0.144 57.958 58.100 0.002 0.000 1.166 123 Y CB 2.070 40.508 38.460 -0.037 0.000 1.249 123 Y HN -0.372 7.981 8.280 0.221 0.059 0.479 124 G N 1.788 110.719 108.800 0.219 0.000 2.337 124 G HA2 -0.405 3.612 3.960 0.095 0.000 0.290 124 G HA3 -0.405 3.601 3.960 0.076 0.000 0.290 124 G C -0.925 174.007 174.900 0.054 0.000 1.003 124 G CA 1.481 46.643 45.100 0.102 0.000 0.825 124 G HN 0.558 9.029 8.290 0.302 0.000 0.509 125 L N -4.287 116.979 121.223 0.072 0.000 2.860 125 L HA 0.247 4.597 4.340 0.017 0.000 0.251 125 L C -1.111 175.809 176.870 0.084 0.000 1.041 125 L CA 0.091 54.966 54.840 0.059 0.000 0.985 125 L CB 2.001 44.105 42.059 0.075 0.000 1.656 125 L HN -0.319 7.924 8.230 0.096 0.045 0.526 126 V N -5.433 114.528 119.914 0.079 0.000 2.969 126 V HA 0.190 4.350 4.120 0.066 0.000 0.304 126 V C -1.085 175.039 176.094 0.050 0.000 1.192 126 V CA -1.558 60.776 62.300 0.057 0.000 0.962 126 V CB 2.707 34.548 31.823 0.030 0.000 1.045 126 V HN -0.848 7.385 8.190 0.071 0.000 0.428 127 H N 4.481 123.531 119.070 -0.033 0.000 2.362 127 H HA -0.426 4.113 4.556 -0.028 0.000 0.294 127 H C -0.708 174.570 175.328 -0.083 0.000 1.113 127 H CA 3.000 59.020 56.048 -0.048 0.000 1.253 127 H CB 0.575 30.304 29.762 -0.056 0.000 1.363 127 H HN 0.476 8.853 8.280 0.161 0.000 0.494 128 Q N -4.252 115.422 119.800 -0.210 0.000 2.129 128 Q HA 0.074 4.208 4.340 -0.342 0.000 0.164 128 Q C -1.891 174.021 176.000 -0.146 0.000 0.573 128 Q CA 0.370 56.000 55.803 -0.288 0.000 0.812 128 Q CB 2.523 31.022 28.738 -0.398 0.000 1.106 128 Q HN -0.321 7.907 8.270 -0.061 0.005 0.405 129 G N -2.513 106.244 108.800 -0.070 0.000 2.633 129 G HA2 0.192 4.091 3.960 -0.101 0.000 0.299 129 G HA3 0.192 4.152 3.960 0.000 0.000 0.299 129 G C -2.339 172.570 174.900 0.015 0.000 1.501 129 G CA 0.299 45.376 45.100 -0.038 0.000 0.887 129 G HN -0.664 7.580 8.290 -0.077 0.000 0.561 130 M N 1.418 120.998 119.600 -0.032 0.000 2.201 130 M HA 0.244 4.903 4.480 0.097 -0.120 0.345 130 M C -1.052 175.305 176.300 0.094 0.000 1.352 130 M CA -2.757 52.563 55.300 0.033 0.000 1.218 130 M CB -1.658 30.912 32.600 -0.050 0.000 1.512 130 M HN -0.159 8.064 8.290 -0.111 0.000 0.447 131 K N 5.499 126.009 120.400 0.183 0.000 2.227 131 K HA 0.204 4.788 4.320 0.155 -0.170 0.280 131 K C -0.608 176.155 176.600 0.273 0.000 1.041 131 K CA -1.198 55.204 56.287 0.192 0.000 0.905 131 K CB 1.627 34.211 32.500 0.139 0.000 1.068 131 K HN 0.113 8.412 8.250 0.200 0.071 0.470 132 C N 8.476 127.970 119.300 0.324 0.000 2.651 132 C HA -0.051 4.640 4.460 0.186 -0.120 0.410 132 C C 0.511 175.567 174.990 0.109 0.000 1.372 132 C CA -0.496 58.647 59.018 0.209 0.000 1.707 132 C CB -0.948 26.873 27.740 0.134 0.000 2.501 132 C HN 0.414 8.781 8.230 0.307 0.047 0.598 133 S N 9.251 124.999 115.700 0.080 0.000 2.930 133 S HA 0.117 4.627 4.470 0.067 0.000 0.257 133 S C -0.594 174.027 174.600 0.036 0.000 1.208 133 S CA 0.765 59.003 58.200 0.064 0.000 1.233 133 S CB -2.192 61.052 63.200 0.073 0.000 0.900 133 S HN 0.372 8.612 8.310 0.071 0.112 0.472 134 C N -0.958 118.364 119.300 0.037 0.000 4.130 134 C HA 0.258 4.730 4.460 0.020 0.000 0.542 134 C C 0.183 175.201 174.990 0.047 0.000 1.142 134 C CA 0.399 59.432 59.018 0.026 0.000 2.532 134 C CB 1.061 28.799 27.740 -0.004 0.000 3.521 134 C HN -0.143 8.011 8.230 0.054 0.108 0.430 135 C N -0.158 119.188 119.300 0.077 0.000 3.724 135 C HA 0.237 4.739 4.460 0.070 0.000 0.327 135 C C -0.582 174.450 174.990 0.071 0.000 1.490 135 C CA -0.873 58.197 59.018 0.087 0.000 1.825 135 C CB 2.010 29.832 27.740 0.137 0.000 2.613 135 C HN -0.433 7.852 8.230 0.091 0.000 0.692 136 E N -1.701 118.540 120.200 0.068 0.000 4.167 136 E HA -0.410 4.048 4.350 0.047 -0.080 0.171 136 E C -2.046 174.585 176.600 0.052 0.000 1.429 136 E CA 0.456 56.884 56.400 0.046 0.000 0.966 136 E CB -2.491 27.218 29.700 0.015 0.000 1.061 136 E HN -0.214 8.193 8.360 0.077 0.000 0.379 137 M N 1.173 120.827 119.600 0.091 0.000 2.149 137 M HA 0.203 4.697 4.480 0.023 0.000 0.273 137 M C -1.946 174.400 176.300 0.076 0.000 0.972 137 M CA -0.562 54.781 55.300 0.072 0.000 0.984 137 M CB 3.509 36.136 32.600 0.046 0.000 1.699 137 M HN -0.515 7.959 8.290 0.135 -0.103 0.462 138 N N 8.223 126.916 118.700 -0.012 0.000 2.444 138 N HA 0.506 5.453 4.740 -0.038 -0.230 0.271 138 N C -0.778 174.612 175.510 -0.200 0.000 1.069 138 N CA 0.276 53.283 53.050 -0.072 0.000 0.965 138 N CB 1.136 39.592 38.487 -0.052 0.000 1.092 138 N HN 0.384 8.754 8.380 -0.017 0.000 0.476 139 V N -3.359 116.349 119.914 -0.342 0.000 3.165 139 V HA 0.597 4.521 4.120 -0.326 0.000 0.309 139 V C -1.120 174.734 176.094 -0.399 0.000 1.267 139 V CA -3.350 58.691 62.300 -0.431 0.000 1.067 139 V CB 3.072 34.462 31.823 -0.722 0.000 1.082 139 V HN -0.042 7.960 8.190 -0.314 0.000 0.451 140 H N 1.251 120.199 119.070 -0.203 0.000 2.423 140 H HA 0.130 4.619 4.556 -0.113 0.000 0.309 140 H C 0.694 175.932 175.328 -0.150 0.000 1.584 140 H CA 0.275 56.242 56.048 -0.134 0.000 1.504 140 H CB 1.878 31.596 29.762 -0.073 0.000 1.740 140 H HN 0.128 8.325 8.280 -0.138 0.000 0.744 141 R N -0.548 120.010 120.500 0.097 0.000 2.265 141 R HA 0.024 4.362 4.340 -0.002 0.000 0.194 141 R C 0.224 176.531 176.300 0.012 0.000 0.931 141 R CA 1.195 57.310 56.100 0.025 0.000 1.032 141 R CB 0.288 30.610 30.300 0.037 0.000 0.980 141 R HN 0.318 8.692 8.270 0.174 0.000 0.497 142 R N -2.261 118.247 120.500 0.012 0.000 2.437 142 R HA 0.151 4.487 4.340 -0.006 0.000 0.257 142 R C -0.121 176.161 176.300 -0.029 0.000 0.927 142 R CA 0.735 56.829 56.100 -0.010 0.000 1.078 142 R CB 0.124 30.411 30.300 -0.022 0.000 1.161 142 R HN 0.062 8.323 8.270 0.044 0.036 0.529 143 C N -1.861 117.419 119.300 -0.033 0.000 2.563 143 C HA 0.219 4.598 4.460 -0.134 0.000 0.268 143 C C 1.263 176.100 174.990 -0.255 0.000 1.365 143 C CA 0.075 59.015 59.018 -0.131 0.000 1.754 143 C CB -1.196 26.550 27.740 0.010 0.000 1.932 143 C HN 0.244 8.430 8.230 0.008 0.049 0.536 144 V N 0.452 120.273 119.914 -0.156 0.000 2.407 144 V HA -0.372 3.704 4.120 -0.074 0.000 0.248 144 V C 2.012 178.109 176.094 0.005 0.000 1.055 144 V CA 3.426 65.695 62.300 -0.053 0.000 1.049 144 V CB -0.398 31.466 31.823 0.069 0.000 0.662 144 V HN 0.045 8.126 8.190 -0.117 0.040 0.455 145 R N -4.616 115.874 120.500 -0.017 0.000 2.285 145 R HA -0.238 4.119 4.340 0.029 0.000 0.213 145 R C 0.569 176.848 176.300 -0.035 0.000 1.068 145 R CA 2.106 58.205 56.100 -0.002 0.000 1.004 145 R CB -0.379 29.922 30.300 0.001 0.000 0.873 145 R HN 0.333 8.579 8.270 -0.028 0.007 0.467 146 S N -1.889 113.735 115.700 -0.127 0.000 2.483 146 S HA -0.035 4.408 4.470 -0.046 0.000 0.221 146 S C -0.041 174.471 174.600 -0.147 0.000 1.030 146 S CA 0.814 58.920 58.200 -0.156 0.000 0.925 146 S CB 0.935 63.957 63.200 -0.297 0.000 0.795 146 S HN -0.500 7.503 8.310 -0.183 0.198 0.511 147 V N 4.731 124.544 119.914 -0.167 0.000 2.740 147 V HA -0.063 4.074 4.120 0.028 0.000 0.303 147 V C -1.280 174.868 176.094 0.090 0.000 1.054 147 V CA -1.084 61.221 62.300 0.008 0.000 1.106 147 V CB -0.252 31.640 31.823 0.115 0.000 0.957 147 V HN -0.727 7.231 8.190 -0.199 0.112 0.486 148 P HA 0.026 4.488 4.420 0.070 0.000 0.249 148 P C -1.057 176.300 177.300 0.094 0.000 1.241 148 P CA -0.419 62.737 63.100 0.093 0.000 0.781 148 P CB 0.300 32.054 31.700 0.090 0.000 1.088 149 S N -1.977 113.815 115.700 0.153 0.000 3.551 149 S HA -0.358 4.207 4.470 0.158 0.000 0.547 149 S C -1.106 173.482 174.600 -0.020 0.000 0.699 149 S CA 0.650 58.893 58.200 0.072 0.000 1.399 149 S CB -0.510 62.686 63.200 -0.006 0.000 0.922 149 S HN -0.278 8.059 8.310 0.216 0.102 0.818 150 L N 4.713 125.958 121.223 0.037 0.000 2.913 150 L HA 0.317 4.627 4.340 -0.050 0.000 0.283 150 L C -1.574 175.224 176.870 -0.121 0.000 1.336 150 L CA -0.892 53.951 54.840 0.006 0.000 0.815 150 L CB 0.417 42.562 42.059 0.144 0.000 1.188 150 L HN -0.324 8.149 8.230 0.404 0.000 0.551 151 C N 0.125 119.060 119.300 -0.607 0.000 2.500 151 C HA 0.091 4.505 4.460 -0.077 0.000 0.367 151 C C 0.862 175.763 174.990 -0.148 0.000 1.283 151 C CA 1.190 59.934 59.018 -0.457 0.000 2.456 151 C CB 0.383 27.701 27.740 -0.703 0.000 2.457 151 C HN 0.354 8.163 8.230 -0.701 0.000 0.632 152 G N 4.721 113.493 108.800 -0.048 0.000 2.148 152 G HA2 -0.251 3.697 3.960 -0.021 0.000 0.203 152 G HA3 -0.251 3.682 3.960 -0.046 0.000 0.203 152 G C -1.618 173.288 174.900 0.010 0.000 0.993 152 G CA -0.044 45.040 45.100 -0.026 0.000 0.661 152 G HN 0.253 8.542 8.290 -0.002 0.000 0.518 153 V N 1.115 121.056 119.914 0.045 0.000 2.370 153 V HA -0.032 4.113 4.120 0.043 0.000 0.257 153 V C -0.789 175.346 176.094 0.069 0.000 1.064 153 V CA -1.117 61.218 62.300 0.058 0.000 0.975 153 V CB -2.043 29.830 31.823 0.082 0.000 1.067 153 V HN -0.244 7.985 8.190 0.065 0.000 0.485 154 D N 6.604 127.039 120.400 0.058 0.000 2.627 154 D HA 0.244 4.972 4.640 0.147 0.000 0.259 154 D C -1.607 174.767 176.300 0.123 0.000 1.164 154 D CA -0.910 53.146 54.000 0.093 0.000 1.087 154 D CB 2.706 43.516 40.800 0.016 0.000 1.217 154 D HN -0.228 8.279 8.370 0.035 -0.116 0.630 155 H N -3.470 115.603 119.070 0.006 0.000 2.995 155 H HA 0.171 4.730 4.556 0.005 0.000 0.305 155 H C -0.886 174.444 175.328 0.002 0.000 1.510 155 H CA -0.858 55.193 56.048 0.004 0.000 1.376 155 H CB 1.280 31.044 29.762 0.003 0.000 1.918 155 H HN -0.218 8.095 8.280 0.054 0.000 0.709 156 T N -4.171 110.345 114.554 -0.063 0.000 3.357 156 T HA -0.289 4.053 4.350 -0.013 0.000 0.422 156 T C -0.386 174.240 174.700 -0.123 0.000 0.768 156 T CA 1.308 63.337 62.100 -0.117 0.000 2.153 156 T CB -1.333 67.390 68.868 -0.242 0.000 1.688 156 T HN 0.208 8.544 8.240 0.160 0.000 0.659 157 E N 0.770 120.936 120.200 -0.056 0.000 2.538 157 E HA -0.031 4.280 4.350 -0.066 0.000 0.207 157 E C 0.230 176.814 176.600 -0.028 0.000 1.002 157 E CA -0.321 56.050 56.400 -0.047 0.000 0.952 157 E CB 0.439 30.122 29.700 -0.028 0.000 1.031 157 E HN -0.005 8.342 8.360 -0.023 0.000 0.476 158 R N 0.405 120.893 120.500 -0.021 0.000 2.081 158 R HA -0.113 4.222 4.340 -0.008 0.000 0.235 158 R C 1.120 177.410 176.300 -0.016 0.000 1.131 158 R CA 1.572 57.665 56.100 -0.012 0.000 0.960 158 R CB 0.096 30.393 30.300 -0.006 0.000 0.856 158 R HN -0.013 8.184 8.270 -0.021 0.061 0.436 159 R N 0.000 120.487 120.500 -0.022 0.000 2.786 159 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 159 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 159 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 159 R HN 0.000 8.253 8.270 -0.028 0.000 0.535