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 1a6x_1_A DATA FIRST_RESID 70 DATA SEQUENCE MEAPAAAEIS GHIVRSPMVG TFYRTPSPDA KAFIEVGQKV NVGDTLCIVE DATA SEQUENCE AMKMMNQIEA DKSGTVKAIL VESGQPVEFD EPLVVIE 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 70 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 70 M C 0.000 176.299 176.300 -0.002 0.000 1.140 70 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 70 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 71 E N 0.298 120.496 120.200 -0.003 0.000 2.449 71 E HA 0.282 4.629 4.350 -0.004 0.000 0.254 71 E C -0.807 175.790 176.600 -0.005 0.000 0.907 71 E CA -1.265 55.133 56.400 -0.004 0.000 0.840 71 E CB 1.188 30.885 29.700 -0.005 0.000 1.459 71 E HN -0.441 7.917 8.360 -0.002 0.000 0.407 72 A N -0.182 122.634 122.820 -0.007 0.000 1.896 72 A HA -0.162 4.153 4.320 -0.008 0.000 0.220 72 A C 0.166 177.745 177.584 -0.008 0.000 1.206 72 A CA 2.563 54.594 52.037 -0.009 0.000 0.647 72 A CB -1.987 17.005 19.000 -0.013 0.000 0.828 72 A HN 0.474 8.620 8.150 -0.008 0.000 0.455 73 P HA -0.100 4.316 4.420 -0.006 0.000 0.211 73 P C 0.587 177.886 177.300 -0.002 0.000 1.191 73 P CA 1.139 64.236 63.100 -0.006 0.000 0.909 73 P CB 0.354 32.051 31.700 -0.006 0.000 0.770 74 A N -0.647 122.172 122.820 -0.002 0.000 1.344 74 A HA -0.277 4.043 4.320 -0.001 0.000 0.222 74 A C -0.662 176.923 177.584 0.001 0.000 0.391 74 A CA 1.206 53.242 52.037 -0.001 0.000 1.096 74 A CB -1.368 17.632 19.000 -0.000 0.000 1.468 74 A HN 0.166 8.315 8.150 -0.003 0.000 0.722 75 A N -2.678 120.143 122.820 0.002 0.000 2.588 75 A HA 0.346 4.668 4.320 0.004 0.000 0.290 75 A C -0.566 177.022 177.584 0.006 0.000 1.136 75 A CA -0.577 51.462 52.037 0.004 0.000 0.681 75 A CB 1.042 20.044 19.000 0.004 0.000 1.282 75 A HN -0.047 8.040 8.150 0.002 0.064 0.421 76 A N -1.008 121.817 122.820 0.008 0.000 1.344 76 A HA -0.265 4.062 4.320 0.012 0.000 0.222 76 A C -0.284 177.310 177.584 0.015 0.000 0.391 76 A CA 1.325 53.369 52.037 0.012 0.000 1.096 76 A CB -0.895 18.112 19.000 0.012 0.000 1.468 76 A HN 0.448 8.602 8.150 0.007 0.000 0.722 77 E N -2.717 117.490 120.200 0.013 0.000 7.586 77 E HA -0.254 4.099 4.350 0.006 0.000 0.459 77 E C -0.792 175.824 176.600 0.028 0.000 0.356 77 E CA 0.934 57.342 56.400 0.013 0.000 0.644 77 E CB 0.176 29.883 29.700 0.013 0.000 0.967 77 E HN -0.026 8.275 8.360 0.009 0.064 0.271 78 I N -1.680 118.904 120.570 0.023 0.000 4.317 78 I HA 0.156 4.389 4.170 0.105 0.000 0.289 78 I C -0.900 175.231 176.117 0.024 0.000 1.164 78 I CA -0.150 61.185 61.300 0.058 0.000 1.312 78 I CB 1.319 39.347 38.000 0.047 0.000 1.569 78 I HN 0.099 8.309 8.210 0.001 0.000 0.450 79 S N -0.340 115.320 115.700 -0.068 0.000 3.066 79 S HA -0.206 4.203 4.470 -0.101 0.000 0.845 79 S C -0.005 174.388 174.600 -0.345 0.000 0.957 79 S CA -0.143 57.987 58.200 -0.117 0.000 1.344 79 S CB 1.007 64.189 63.200 -0.031 0.000 0.987 79 S HN -0.187 8.089 8.310 -0.058 0.000 0.359 80 G N 2.393 110.998 108.800 -0.325 0.000 2.765 80 G HA2 -0.228 3.255 3.960 -0.556 0.000 0.230 80 G HA3 -0.228 3.641 3.960 -0.235 -0.050 0.230 80 G C -1.421 173.192 174.900 -0.479 0.000 1.238 80 G CA 0.046 44.886 45.100 -0.434 0.000 0.854 80 G HN 0.173 8.344 8.290 -0.198 0.000 0.579 81 H N 0.659 119.724 119.070 -0.007 0.000 2.812 81 H HA 0.160 4.708 4.556 -0.014 0.000 0.355 81 H C -1.244 174.075 175.328 -0.015 0.000 1.207 81 H CA -1.669 54.373 56.048 -0.011 0.000 1.217 81 H CB 3.564 33.321 29.762 -0.008 0.000 1.874 81 H HN -0.028 7.959 8.280 -0.271 0.130 0.581 82 I N -0.532 120.108 120.570 0.118 0.000 2.534 82 I HA 0.131 4.480 4.170 0.034 -0.158 0.286 82 I C -1.219 174.912 176.117 0.023 0.000 1.094 82 I CA -0.235 61.089 61.300 0.041 0.000 1.055 82 I CB 3.088 41.091 38.000 0.005 0.000 1.225 82 I HN 0.317 8.608 8.210 0.135 0.000 0.435 83 V N 8.711 128.638 119.914 0.023 0.000 2.446 83 V HA -0.072 4.054 4.120 0.010 0.000 0.276 83 V C -1.233 174.852 176.094 -0.016 0.000 1.030 83 V CA 0.110 62.421 62.300 0.018 0.000 1.033 83 V CB -0.093 31.769 31.823 0.065 0.000 0.993 83 V HN 1.031 9.138 8.190 0.030 0.101 0.477 84 R N 8.260 128.736 120.500 -0.040 0.000 2.239 84 R HA 0.491 4.981 4.340 -0.076 -0.196 0.332 84 R C -0.259 175.990 176.300 -0.085 0.000 0.988 84 R CA -1.644 54.407 56.100 -0.082 0.000 0.859 84 R CB 1.130 31.355 30.300 -0.126 0.000 1.148 84 R HN 0.144 8.389 8.270 -0.042 0.000 0.482 85 S N 5.416 121.087 115.700 -0.047 0.000 3.361 85 S HA -0.091 4.397 4.470 0.030 0.000 0.396 85 S C -0.675 173.884 174.600 -0.068 0.000 1.165 85 S CA -0.263 57.931 58.200 -0.010 0.000 1.192 85 S CB -0.346 62.872 63.200 0.029 0.000 0.843 85 S HN 0.537 8.824 8.310 -0.040 0.000 0.528 86 P HA 0.045 4.364 4.420 -0.168 0.000 0.245 86 P C -1.840 175.515 177.300 0.093 0.000 1.212 86 P CA 0.753 63.825 63.100 -0.047 0.000 0.774 86 P CB 0.122 31.809 31.700 -0.021 0.000 0.999 87 M N -4.704 114.958 119.600 0.105 0.000 2.274 87 M HA 0.076 4.699 4.480 0.238 0.000 0.272 87 M C -2.212 174.164 176.300 0.126 0.000 1.053 87 M CA -1.374 54.016 55.300 0.149 0.000 0.978 87 M CB 3.170 35.827 32.600 0.095 0.000 1.836 87 M HN -0.933 7.311 8.290 0.064 0.084 0.484 88 V N 2.468 122.473 119.914 0.152 0.000 2.928 88 V HA -0.317 3.970 4.120 0.104 -0.104 0.307 88 V C -0.186 175.951 176.094 0.073 0.000 1.105 88 V CA 0.280 62.644 62.300 0.108 0.000 1.223 88 V CB 0.105 31.988 31.823 0.100 0.000 0.930 88 V HN 0.199 8.509 8.190 0.199 0.000 0.499 89 G N 4.886 113.721 108.800 0.058 0.000 2.530 89 G HA2 0.017 4.003 3.960 0.043 0.000 0.081 89 G HA3 0.017 4.258 3.960 0.055 -0.248 0.081 89 G C -2.202 172.717 174.900 0.031 0.000 1.062 89 G CA 0.470 45.599 45.100 0.048 0.000 1.108 89 G HN 0.386 8.709 8.290 0.054 0.000 0.466 90 T N 3.862 118.431 114.554 0.025 0.000 2.907 90 T HA 0.659 5.082 4.350 -0.045 -0.100 0.290 90 T C -1.816 172.860 174.700 -0.040 0.000 1.066 90 T CA -0.640 61.430 62.100 -0.051 0.000 1.012 90 T CB 3.539 72.342 68.868 -0.107 0.000 1.184 90 T HN 0.037 8.194 8.240 0.047 0.111 0.522 91 F N 2.698 122.427 119.950 -0.368 0.000 2.569 91 F HA 0.401 5.004 4.527 -0.134 -0.157 0.312 91 F C -3.181 172.337 175.800 -0.470 0.000 1.109 91 F CA -1.807 56.027 58.000 -0.277 0.000 0.919 91 F CB 4.260 43.167 39.000 -0.156 0.000 1.211 91 F HN 0.583 8.746 8.300 -0.228 0.000 0.446 92 Y N 4.202 124.185 120.300 -0.527 0.000 2.576 92 Y HA 0.326 4.898 4.550 0.037 0.000 0.346 92 Y C -0.499 175.144 175.900 -0.429 0.000 1.018 92 Y CA -0.664 57.287 58.100 -0.249 0.000 1.050 92 Y CB 4.015 42.405 38.460 -0.117 0.000 1.280 92 Y HN 0.757 8.413 8.280 -0.833 0.124 0.474 93 R N -2.159 118.439 120.500 0.163 0.000 2.344 93 R HA 0.152 4.532 4.340 0.067 0.000 0.209 93 R C -1.348 175.165 176.300 0.357 0.000 0.886 93 R CA 0.717 56.940 56.100 0.205 0.000 1.040 93 R CB 1.627 32.084 30.300 0.261 0.000 1.114 93 R HN 0.456 8.903 8.270 0.294 0.000 0.547 94 T N -5.185 109.545 114.554 0.292 0.000 2.896 94 T HA 0.555 4.964 4.350 0.098 0.000 0.297 94 T C -1.562 173.205 174.700 0.113 0.000 1.108 94 T CA -3.842 58.352 62.100 0.157 0.000 1.004 94 T CB 1.421 70.323 68.868 0.055 0.000 1.159 94 T HN -0.678 7.728 8.240 0.276 0.000 0.499 95 P HA 0.156 4.590 4.420 0.023 0.000 0.236 95 P C -1.000 176.243 177.300 -0.095 0.000 1.177 95 P CA 0.491 63.565 63.100 -0.043 0.000 0.773 95 P CB 0.725 32.351 31.700 -0.123 0.000 0.878 96 S N -2.910 112.743 115.700 -0.078 0.000 2.661 96 S HA 0.321 4.739 4.470 -0.087 0.000 0.268 96 S C -2.353 172.231 174.600 -0.026 0.000 1.162 96 S CA -2.047 56.114 58.200 -0.066 0.000 0.817 96 S CB 0.632 63.794 63.200 -0.063 0.000 1.141 96 S HN -0.712 7.511 8.310 -0.063 0.049 0.477 97 P HA 0.006 4.441 4.420 0.026 0.000 0.216 97 P C -0.315 176.985 177.300 -0.000 0.000 1.156 97 P CA 1.416 64.521 63.100 0.009 0.000 0.855 97 P CB 0.354 32.061 31.700 0.012 0.000 0.786 98 D N -0.382 120.010 120.400 -0.013 0.000 2.722 98 D HA 0.109 4.743 4.640 -0.010 0.000 0.239 98 D C -0.823 175.458 176.300 -0.032 0.000 1.249 98 D CA -0.821 53.169 54.000 -0.017 0.000 0.830 98 D CB -0.177 40.614 40.800 -0.016 0.000 1.025 98 D HN -0.082 8.277 8.370 -0.018 0.000 0.486 99 A N -1.063 121.732 122.820 -0.042 0.000 2.322 99 A HA 0.238 4.516 4.320 -0.069 0.000 0.327 99 A C -0.847 176.691 177.584 -0.078 0.000 1.134 99 A CA -0.745 51.249 52.037 -0.071 0.000 0.831 99 A CB 2.053 20.995 19.000 -0.097 0.000 1.288 99 A HN -0.855 7.187 8.150 -0.032 0.089 0.472 100 K N 0.642 120.976 120.400 -0.110 0.000 2.234 100 K HA -0.132 4.148 4.320 -0.066 0.000 0.251 100 K C -0.994 175.525 176.600 -0.135 0.000 1.011 100 K CA 0.084 56.306 56.287 -0.108 0.000 0.889 100 K CB 0.298 32.727 32.500 -0.118 0.000 1.011 100 K HN 0.036 8.211 8.250 -0.125 0.000 0.505 101 A N -1.500 121.273 122.820 -0.079 0.000 2.290 101 A HA 0.094 4.405 4.320 -0.015 0.000 0.310 101 A C -0.461 177.109 177.584 -0.024 0.000 1.202 101 A CA -0.866 51.158 52.037 -0.021 0.000 0.837 101 A CB 0.939 19.966 19.000 0.045 0.000 1.139 101 A HN -0.162 7.957 8.150 -0.052 0.000 0.509 102 F N 2.941 122.896 119.950 0.007 0.000 2.120 102 F HA -0.336 4.189 4.527 -0.003 0.000 0.300 102 F C 0.372 176.181 175.800 0.014 0.000 1.095 102 F CA 4.067 62.068 58.000 0.002 0.000 1.249 102 F CB 0.668 39.661 39.000 -0.012 0.000 0.995 102 F HN 0.123 8.560 8.300 0.229 0.000 0.480 103 I N -2.981 117.719 120.570 0.218 0.000 2.468 103 I HA 0.128 4.369 4.170 0.118 0.000 0.284 103 I C -2.338 173.840 176.117 0.101 0.000 1.038 103 I CA -0.957 60.427 61.300 0.139 0.000 1.083 103 I CB 1.450 39.532 38.000 0.136 0.000 1.223 103 I HN -0.397 7.950 8.210 0.232 0.002 0.443 104 E N 9.752 129.994 120.200 0.069 0.000 2.105 104 E HA 0.032 4.415 4.350 0.055 0.000 0.285 104 E C -0.719 175.909 176.600 0.047 0.000 1.055 104 E CA -1.309 55.121 56.400 0.051 0.000 0.843 104 E CB 0.285 30.005 29.700 0.033 0.000 1.067 104 E HN 0.255 8.653 8.360 0.063 0.000 0.398 105 V N 6.479 126.422 119.914 0.049 0.000 2.621 105 V HA -0.319 3.827 4.120 0.044 0.000 0.300 105 V C 0.923 177.035 176.094 0.030 0.000 1.031 105 V CA 1.449 63.773 62.300 0.040 0.000 1.210 105 V CB -0.277 31.567 31.823 0.037 0.000 0.864 105 V HN 0.315 8.537 8.190 0.054 0.000 0.477 106 G N 5.504 114.320 108.800 0.027 0.000 2.143 106 G HA2 -0.169 3.801 3.960 0.017 0.000 0.175 106 G HA3 -0.169 3.801 3.960 0.018 0.000 0.175 106 G C -1.536 173.377 174.900 0.022 0.000 1.004 106 G CA -0.305 44.808 45.100 0.020 0.000 0.671 106 G HN 0.365 8.673 8.290 0.030 0.000 0.512 107 Q N -0.744 119.073 119.800 0.028 0.000 2.378 107 Q HA 0.341 4.695 4.340 0.024 0.000 0.276 107 Q C -1.783 174.236 176.000 0.032 0.000 1.083 107 Q CA -1.426 54.395 55.803 0.029 0.000 0.856 107 Q CB 3.519 32.278 28.738 0.035 0.000 1.383 107 Q HN -0.297 7.994 8.270 0.033 0.000 0.458 108 K N 0.074 120.492 120.400 0.031 0.000 2.118 108 K HA 0.377 4.829 4.320 0.033 -0.112 0.254 108 K C -0.717 175.907 176.600 0.039 0.000 0.961 108 K CA -1.429 54.878 56.287 0.032 0.000 0.876 108 K CB 1.749 34.265 32.500 0.026 0.000 1.077 108 K HN 0.124 8.390 8.250 0.028 0.000 0.440 109 V N -2.610 117.331 119.914 0.044 0.000 2.709 109 V HA 0.408 4.556 4.120 0.045 0.000 0.308 109 V C -1.963 174.157 176.094 0.043 0.000 1.062 109 V CA -2.866 59.463 62.300 0.047 0.000 0.901 109 V CB 2.423 34.279 31.823 0.056 0.000 1.003 109 V HN 0.640 8.858 8.190 0.045 0.000 0.425 110 N N 4.247 122.969 118.700 0.036 0.000 2.314 110 N HA 0.157 4.916 4.740 0.032 0.000 0.304 110 N C -0.917 174.607 175.510 0.022 0.000 1.073 110 N CA -1.885 51.182 53.050 0.029 0.000 0.822 110 N CB 2.010 40.512 38.487 0.024 0.000 1.280 110 N HN -0.382 8.196 8.380 0.036 -0.177 0.489 111 V N 2.808 122.731 119.914 0.014 0.000 2.613 111 V HA -0.548 3.726 4.120 -0.001 -0.155 0.289 111 V C 1.452 177.549 176.094 0.005 0.000 0.985 111 V CA 2.447 64.749 62.300 0.003 0.000 1.181 111 V CB -2.175 29.645 31.823 -0.005 0.000 0.883 111 V HN 0.583 8.782 8.190 0.016 0.000 0.465 112 G N 7.756 116.559 108.800 0.005 0.000 2.296 112 G HA2 -0.250 3.941 3.960 0.002 0.000 0.188 112 G HA3 -0.250 3.716 3.960 0.009 0.000 0.188 112 G C -1.183 173.727 174.900 0.017 0.000 1.000 112 G CA -0.516 44.589 45.100 0.007 0.000 0.672 112 G HN 0.100 8.391 8.290 0.002 0.000 0.483 113 D N 2.539 122.953 120.400 0.023 0.000 2.210 113 D HA 0.186 4.854 4.640 0.048 0.000 0.249 113 D C -0.566 175.755 176.300 0.036 0.000 1.078 113 D CA 0.308 54.332 54.000 0.040 0.000 0.875 113 D CB 2.064 42.892 40.800 0.047 0.000 1.175 113 D HN 0.223 8.460 8.370 0.021 0.145 0.440 114 T N 4.035 118.625 114.554 0.059 0.000 2.940 114 T HA -0.147 4.299 4.350 -0.068 -0.137 0.309 114 T C -0.668 174.038 174.700 0.010 0.000 1.056 114 T CA 2.250 64.352 62.100 0.003 0.000 1.137 114 T CB 0.214 69.127 68.868 0.075 0.000 0.976 114 T HN 0.475 8.774 8.240 0.099 0.000 0.547 115 L N 2.559 123.731 121.223 -0.086 0.000 2.577 115 L HA 0.202 4.571 4.340 0.049 0.000 0.225 115 L C -1.249 175.574 176.870 -0.078 0.000 1.053 115 L CA 0.712 55.541 54.840 -0.019 0.000 0.866 115 L CB 2.065 44.133 42.059 0.015 0.000 1.132 115 L HN 0.983 9.010 8.230 -0.166 0.104 0.486 116 C N -9.990 109.105 119.300 -0.341 0.000 3.180 116 C HA 0.095 4.246 4.460 -0.514 0.000 0.334 116 C C -2.734 171.810 174.990 -0.743 0.000 1.399 116 C CA -1.077 57.614 59.018 -0.544 0.000 1.185 116 C CB 0.995 28.434 27.740 -0.502 0.000 1.498 116 C HN -0.709 7.278 8.230 -0.405 0.000 0.426 117 I N -2.957 117.185 120.570 -0.713 0.000 3.108 117 I HA 0.497 4.515 4.170 -0.416 -0.098 0.312 117 I C -1.105 174.795 176.117 -0.363 0.000 1.095 117 I CA -2.317 58.714 61.300 -0.448 0.000 1.000 117 I CB 3.541 41.387 38.000 -0.257 0.000 1.229 117 I HN 0.666 8.285 8.210 -0.799 0.111 0.454 118 V N 1.795 121.636 119.914 -0.122 0.000 2.752 118 V HA 0.269 4.522 4.120 -0.032 -0.152 0.302 118 V C -1.754 174.380 176.094 0.067 0.000 1.133 118 V CA -1.720 60.568 62.300 -0.021 0.000 0.919 118 V CB 4.248 36.069 31.823 -0.003 0.000 1.026 118 V HN 0.476 8.510 8.190 -0.087 0.103 0.429 119 E N 7.287 127.563 120.200 0.127 0.000 2.259 119 E HA 0.077 4.503 4.350 0.128 0.000 0.281 119 E C -1.234 175.415 176.600 0.082 0.000 1.037 119 E CA -0.020 56.465 56.400 0.142 0.000 0.854 119 E CB 1.286 31.127 29.700 0.235 0.000 1.051 119 E HN 0.200 8.486 8.360 0.104 0.137 0.409 120 A N 4.576 127.435 122.820 0.064 0.000 2.566 120 A HA 0.407 4.758 4.320 0.051 0.000 0.290 120 A C -1.706 175.902 177.584 0.039 0.000 1.071 120 A CA -0.222 51.845 52.037 0.050 0.000 0.658 120 A CB 3.113 22.141 19.000 0.048 0.000 1.285 120 A HN 0.722 8.908 8.150 0.061 0.000 0.427 121 M N -4.053 115.567 119.600 0.033 0.000 2.169 121 M HA -0.518 3.975 4.480 0.022 0.000 0.196 121 M C -1.057 175.257 176.300 0.024 0.000 0.355 121 M CA 0.998 56.312 55.300 0.025 0.000 0.396 121 M CB -2.040 30.573 32.600 0.021 0.000 1.125 121 M HN 0.439 8.749 8.290 0.034 0.000 0.939 122 K N -3.424 116.993 120.400 0.028 0.000 3.311 122 K HA -0.327 4.012 4.320 0.033 0.000 0.270 122 K C -1.901 174.713 176.600 0.024 0.000 0.927 122 K CA 0.935 57.238 56.287 0.027 0.000 0.706 122 K CB -0.264 32.248 32.500 0.020 0.000 1.418 122 K HN 0.393 8.665 8.250 0.032 -0.002 0.459 123 M N -2.818 116.800 119.600 0.029 0.000 2.822 123 M HA 0.085 4.575 4.480 0.017 0.000 0.275 123 M C -2.611 173.705 176.300 0.026 0.000 1.084 123 M CA -0.271 55.041 55.300 0.021 0.000 0.814 123 M CB 3.251 35.859 32.600 0.014 0.000 1.693 123 M HN 0.083 8.323 8.290 0.038 0.073 0.531 124 M N 1.297 120.906 119.600 0.015 0.000 2.228 124 M HA -0.144 4.357 4.480 0.036 0.000 0.351 124 M C -1.148 175.152 176.300 0.001 0.000 1.233 124 M CA 1.460 56.767 55.300 0.012 0.000 1.129 124 M CB 0.472 33.067 32.600 -0.009 0.000 1.604 124 M HN 0.224 8.517 8.290 0.006 0.000 0.457 125 N N 3.092 121.787 118.700 -0.007 0.000 2.576 125 N HA 0.265 4.991 4.740 -0.024 0.000 0.269 125 N C -1.454 174.006 175.510 -0.082 0.000 1.058 125 N CA -0.500 52.533 53.050 -0.028 0.000 0.860 125 N CB 2.237 40.718 38.487 -0.009 0.000 1.249 125 N HN 0.251 8.542 8.380 0.004 0.091 0.525 126 Q N 4.289 124.025 119.800 -0.108 0.000 2.394 126 Q HA -0.088 4.069 4.340 -0.304 0.000 0.248 126 Q C -0.970 174.925 176.000 -0.175 0.000 0.992 126 Q CA 0.680 56.359 55.803 -0.206 0.000 0.888 126 Q CB 1.044 29.669 28.738 -0.189 0.000 1.257 126 Q HN 0.376 8.602 8.270 -0.073 0.000 0.462 127 I N 4.204 124.631 120.570 -0.238 0.000 2.410 127 I HA 0.264 4.374 4.170 -0.100 0.000 0.286 127 I C -1.798 174.238 176.117 -0.134 0.000 1.009 127 I CA -0.956 60.255 61.300 -0.149 0.000 1.111 127 I CB 1.803 39.732 38.000 -0.118 0.000 1.262 127 I HN 0.914 8.810 8.210 -0.373 0.090 0.443 128 E N 8.553 128.705 120.200 -0.080 0.000 2.197 128 E HA 0.103 4.524 4.350 -0.058 -0.106 0.281 128 E C -0.660 175.922 176.600 -0.031 0.000 0.995 128 E CA -1.302 55.068 56.400 -0.051 0.000 0.808 128 E CB 1.657 31.337 29.700 -0.033 0.000 1.093 128 E HN 0.409 8.730 8.360 -0.066 0.000 0.394 129 A N 5.684 128.495 122.820 -0.015 0.000 2.598 129 A HA -0.234 4.087 4.320 0.002 0.000 0.239 129 A C -0.640 176.930 177.584 -0.023 0.000 1.032 129 A CA 1.421 53.456 52.037 -0.003 0.000 0.760 129 A CB 0.312 19.324 19.000 0.019 0.000 0.946 129 A HN 0.689 8.733 8.150 -0.008 0.101 0.512 130 D N 0.846 121.220 120.400 -0.043 0.000 2.368 130 D HA 0.041 4.649 4.640 -0.053 0.000 0.218 130 D C -1.088 175.140 176.300 -0.120 0.000 1.112 130 D CA 1.024 54.980 54.000 -0.072 0.000 0.834 130 D CB 0.590 41.341 40.800 -0.082 0.000 0.953 130 D HN 0.351 8.697 8.370 -0.040 0.000 0.505 131 K N -0.557 119.783 120.400 -0.101 0.000 2.372 131 K HA 0.025 4.296 4.320 -0.082 0.000 0.354 131 K C -1.737 174.877 176.600 0.024 0.000 1.394 131 K CA -0.352 55.861 56.287 -0.124 0.000 1.138 131 K CB 1.859 34.092 32.500 -0.445 0.000 1.399 131 K HN -0.658 7.492 8.250 -0.047 0.072 0.480 132 S N 3.288 119.013 115.700 0.042 0.000 2.593 132 S HA -0.236 4.409 4.470 0.059 -0.140 0.303 132 S C 0.024 174.699 174.600 0.126 0.000 1.267 132 S CA 1.264 59.506 58.200 0.070 0.000 1.047 132 S CB 0.372 63.601 63.200 0.049 0.000 0.777 132 S HN 0.071 8.391 8.310 0.018 0.000 0.498 133 G N 3.363 112.222 108.800 0.098 0.000 2.342 133 G HA2 0.112 4.108 3.960 0.059 0.000 0.297 133 G HA3 0.112 4.135 3.960 0.105 0.000 0.297 133 G C -2.804 172.125 174.900 0.047 0.000 1.313 133 G CA 0.333 45.481 45.100 0.080 0.000 0.830 133 G HN 0.274 8.610 8.290 0.075 0.000 0.506 134 T N 0.835 115.401 114.554 0.020 0.000 2.888 134 T HA 0.518 5.016 4.350 0.028 -0.131 0.284 134 T C -0.161 174.547 174.700 0.014 0.000 1.017 134 T CA -0.574 61.536 62.100 0.017 0.000 1.022 134 T CB 2.272 71.144 68.868 0.006 0.000 1.013 134 T HN -0.028 8.209 8.240 -0.004 0.000 0.465 135 V N 4.511 124.440 119.914 0.024 0.000 3.393 135 V HA -0.420 3.722 4.120 0.036 0.000 0.296 135 V C -0.710 175.388 176.094 0.007 0.000 1.204 135 V CA 2.429 64.744 62.300 0.026 0.000 1.323 135 V CB 0.648 32.490 31.823 0.033 0.000 1.017 135 V HN -0.098 8.110 8.190 0.030 0.000 0.511 136 K N 3.768 124.171 120.400 0.005 0.000 2.826 136 K HA 0.145 4.458 4.320 -0.012 0.000 0.195 136 K C -1.558 175.037 176.600 -0.007 0.000 1.516 136 K CA 0.135 56.416 56.287 -0.009 0.000 1.213 136 K CB 3.624 36.110 32.500 -0.024 0.000 1.762 136 K HN -0.063 8.196 8.250 0.015 0.000 0.583 137 A N -0.290 122.527 122.820 -0.004 0.000 2.599 137 A HA 0.109 4.428 4.320 -0.002 0.000 0.306 137 A C -2.671 174.903 177.584 -0.017 0.000 1.014 137 A CA 0.287 52.318 52.037 -0.009 0.000 0.784 137 A CB 1.706 20.695 19.000 -0.019 0.000 1.229 137 A HN -0.138 8.013 8.150 0.002 0.000 0.398 138 I N 1.965 122.524 120.570 -0.017 0.000 2.307 138 I HA 0.126 4.260 4.170 -0.059 0.000 0.289 138 I C 0.065 176.127 176.117 -0.091 0.000 1.021 138 I CA -1.369 59.904 61.300 -0.045 0.000 1.224 138 I CB -1.475 36.530 38.000 0.009 0.000 1.376 138 I HN 0.372 8.578 8.210 -0.007 0.000 0.470 139 L N 5.041 126.176 121.223 -0.147 0.000 2.068 139 L HA 0.140 4.418 4.340 -0.103 0.000 0.204 139 L C 0.670 177.418 176.870 -0.204 0.000 1.076 139 L CA 1.592 56.341 54.840 -0.150 0.000 0.753 139 L CB -0.026 41.948 42.059 -0.142 0.000 0.910 139 L HN 0.248 8.376 8.230 -0.169 0.000 0.439 140 V N -0.934 118.757 119.914 -0.372 0.000 2.785 140 V HA -0.094 4.027 4.120 -0.280 -0.169 0.300 140 V C -1.273 174.640 176.094 -0.303 0.000 1.062 140 V CA -0.962 61.067 62.300 -0.452 0.000 1.029 140 V CB 2.059 33.363 31.823 -0.865 0.000 1.024 140 V HN -0.458 7.444 8.190 -0.481 0.000 0.477 141 E N 3.169 123.294 120.200 -0.124 0.000 2.259 141 E HA 0.228 4.608 4.350 0.051 0.000 0.257 141 E C -0.916 175.781 176.600 0.162 0.000 0.998 141 E CA -2.657 53.761 56.400 0.029 0.000 0.866 141 E CB 2.437 32.146 29.700 0.015 0.000 1.220 141 E HN -0.228 8.058 8.360 -0.123 0.000 0.415 142 S N 1.303 117.115 115.700 0.185 0.000 2.429 142 S HA -0.421 4.306 4.470 0.284 -0.088 0.292 142 S C 0.654 175.314 174.600 0.100 0.000 1.183 142 S CA 1.186 59.520 58.200 0.223 0.000 1.088 142 S CB -0.570 62.783 63.200 0.255 0.000 1.018 142 S HN 0.333 8.736 8.310 0.154 0.000 0.511 143 G N 6.559 115.196 108.800 -0.271 0.000 2.259 143 G HA2 -0.399 2.796 3.960 -1.276 0.000 0.217 143 G HA3 -0.399 3.542 3.960 -0.031 0.000 0.217 143 G C -1.218 173.522 174.900 -0.266 0.000 1.001 143 G CA -0.385 44.448 45.100 -0.445 0.000 0.627 143 G HN 1.233 9.117 8.290 -0.458 0.131 0.501 144 Q N 2.987 122.713 119.800 -0.123 0.000 2.315 144 Q HA 0.136 4.441 4.340 -0.058 0.000 0.289 144 Q C -1.954 173.996 176.000 -0.083 0.000 1.044 144 Q CA -1.127 54.630 55.803 -0.076 0.000 0.920 144 Q CB 0.732 29.432 28.738 -0.064 0.000 1.214 144 Q HN -0.532 7.512 8.270 -0.058 0.192 0.392 145 P HA 0.118 4.641 4.420 -0.036 -0.125 0.274 145 P C -1.351 175.933 177.300 -0.026 0.000 1.231 145 P CA -0.484 62.596 63.100 -0.034 0.000 0.790 145 P CB 0.817 32.507 31.700 -0.018 0.000 0.951 146 V N -3.773 116.141 119.914 0.000 0.000 3.102 146 V HA 0.450 4.556 4.120 -0.025 0.000 0.312 146 V C -1.583 174.528 176.094 0.028 0.000 1.135 146 V CA -3.728 58.574 62.300 0.003 0.000 1.022 146 V CB 3.712 35.550 31.823 0.025 0.000 1.056 146 V HN 0.724 8.794 8.190 0.013 0.128 0.436 147 E N 0.464 120.683 120.200 0.032 0.000 2.431 147 E HA 0.247 4.650 4.350 0.088 0.000 0.268 147 E C -1.570 175.095 176.600 0.109 0.000 0.953 147 E CA -2.906 53.539 56.400 0.076 0.000 0.810 147 E CB 3.918 33.657 29.700 0.066 0.000 1.369 147 E HN 0.107 8.472 8.360 0.008 0.000 0.440 148 F N 2.432 122.381 119.950 -0.002 0.000 2.572 148 F HA -0.233 4.441 4.527 0.003 -0.146 0.370 148 F C 0.600 176.398 175.800 -0.004 0.000 1.103 148 F CA 2.547 60.546 58.000 -0.001 0.000 1.286 148 F CB 0.730 39.729 39.000 -0.001 0.000 1.105 148 F HN 0.102 8.579 8.300 0.294 0.000 0.583 149 D N -0.936 119.123 120.400 -0.569 0.000 3.039 149 D HA -0.476 3.891 4.640 -0.455 0.000 0.222 149 D C -0.639 175.567 176.300 -0.157 0.000 1.179 149 D CA 1.314 55.086 54.000 -0.380 0.000 0.880 149 D CB -0.837 39.814 40.800 -0.247 0.000 1.115 149 D HN 0.108 7.929 8.370 -0.915 0.000 0.416 150 E N -0.954 119.180 120.200 -0.111 0.000 2.283 150 E HA 0.314 4.629 4.350 -0.058 0.000 0.278 150 E C -2.231 174.318 176.600 -0.086 0.000 1.027 150 E CA -2.647 53.712 56.400 -0.069 0.000 0.843 150 E CB 0.996 30.675 29.700 -0.036 0.000 1.062 150 E HN -0.391 7.769 8.360 -0.112 0.133 0.401 151 P HA 0.135 4.663 4.420 -0.087 -0.161 0.280 151 P C -1.429 175.776 177.300 -0.157 0.000 1.244 151 P CA -0.240 62.801 63.100 -0.099 0.000 0.784 151 P CB 1.291 32.941 31.700 -0.084 0.000 0.913 152 L N 0.123 121.241 121.223 -0.175 0.000 2.924 152 L HA 0.291 4.314 4.340 -0.527 0.000 0.172 152 L C -0.286 176.371 176.870 -0.355 0.000 1.292 152 L CA 0.427 55.037 54.840 -0.384 0.000 0.870 152 L CB 1.225 43.133 42.059 -0.253 0.000 1.305 152 L HN 0.907 8.970 8.230 -0.107 0.103 0.535 153 V N -3.731 116.102 119.914 -0.136 0.000 2.715 153 V HA 0.229 4.291 4.120 -0.097 0.000 0.310 153 V C -1.587 174.501 176.094 -0.011 0.000 1.054 153 V CA -1.401 60.872 62.300 -0.045 0.000 0.928 153 V CB 3.237 35.118 31.823 0.096 0.000 1.007 153 V HN -0.650 7.520 8.190 -0.033 0.000 0.437 154 V N 5.854 125.762 119.914 -0.010 0.000 2.384 154 V HA 0.382 4.629 4.120 0.006 -0.124 0.287 154 V C -1.144 174.954 176.094 0.007 0.000 1.020 154 V CA -1.846 60.451 62.300 -0.004 0.000 0.850 154 V CB 0.535 32.344 31.823 -0.024 0.000 0.987 154 V HN 1.015 9.087 8.190 -0.014 0.109 0.436 155 I N 7.018 127.598 120.570 0.017 0.000 2.822 155 I HA 0.333 4.579 4.170 0.010 -0.070 0.312 155 I C -0.716 175.353 176.117 -0.081 0.000 1.011 155 I CA -1.562 59.741 61.300 0.005 0.000 1.105 155 I CB 3.340 41.384 38.000 0.074 0.000 1.291 155 I HN 0.968 9.079 8.210 0.035 0.121 0.474 156 E N 0.000 120.145 120.200 -0.091 0.000 2.725 156 E HA 0.000 4.244 4.350 -0.176 0.000 0.291 156 E CA 0.000 56.316 56.400 -0.140 0.000 0.976 156 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 156 E HN 0.000 8.208 8.360 -0.045 0.126 0.440