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 2h3a_1_B DATA FIRST_RESID 101 DATA SEQUENCE MKQRITVTVD SDSYQLLKAY DVNISGLVST TMQNEARRLR AERWKVENQE DATA SEQUENCE GMVEVARFIE MNGSFADENK DW 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 101 M HA 0.000 4.480 4.480 0.000 0.000 0.000 101 M C 0.000 176.300 176.300 -0.000 0.000 0.000 101 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 101 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 102 K N 1.779 122.178 120.400 -0.001 0.000 2.367 102 K HA 0.275 4.595 4.320 -0.000 0.000 0.263 102 K C -0.951 175.647 176.600 -0.003 0.000 1.000 102 K CA -0.330 55.957 56.287 -0.001 0.000 0.891 102 K CB 0.294 32.793 32.500 -0.002 0.000 1.117 102 K HN -0.018 8.231 8.250 -0.002 0.000 0.443 103 Q N 3.521 123.319 119.800 -0.003 0.000 2.372 103 Q HA 0.025 4.362 4.340 -0.006 0.000 0.259 103 Q C -0.503 175.494 176.000 -0.006 0.000 0.993 103 Q CA -0.380 55.420 55.803 -0.005 0.000 0.854 103 Q CB 0.848 29.584 28.738 -0.004 0.000 1.231 103 Q HN 0.256 8.525 8.270 -0.002 0.000 0.462 104 R N 7.225 127.719 120.500 -0.009 0.000 2.309 104 R HA 0.032 4.366 4.340 -0.011 0.000 0.331 104 R C -0.450 175.840 176.300 -0.016 0.000 1.116 104 R CA -0.168 55.925 56.100 -0.013 0.000 0.970 104 R CB 0.033 30.324 30.300 -0.015 0.000 1.024 104 R HN 0.393 8.657 8.270 -0.009 0.000 0.472 105 I N 4.733 125.294 120.570 -0.016 0.000 2.342 105 I HA 0.189 4.347 4.170 -0.019 0.000 0.291 105 I C -1.030 175.068 176.117 -0.032 0.000 1.010 105 I CA -0.173 61.115 61.300 -0.020 0.000 1.308 105 I CB 0.762 38.755 38.000 -0.013 0.000 1.400 105 I HN -0.056 8.147 8.210 -0.012 0.000 0.488 106 T N 6.604 121.133 114.554 -0.042 0.000 2.847 106 T HA 0.244 4.547 4.350 -0.078 0.000 0.291 106 T C -0.740 173.913 174.700 -0.077 0.000 0.998 106 T CA -0.907 61.153 62.100 -0.067 0.000 0.967 106 T CB 1.341 70.171 68.868 -0.064 0.000 0.954 106 T HN 0.146 8.365 8.240 -0.035 0.000 0.441 107 V N 7.722 127.571 119.914 -0.109 0.000 2.288 107 V HA 0.268 4.344 4.120 -0.074 0.000 0.266 107 V C -0.340 175.652 176.094 -0.171 0.000 1.048 107 V CA -1.535 60.701 62.300 -0.108 0.000 0.842 107 V CB 1.007 32.783 31.823 -0.078 0.000 1.064 107 V HN 0.412 8.522 8.190 -0.133 0.000 0.472 108 T N 7.203 121.683 114.554 -0.123 0.000 3.416 108 T HA -0.081 4.159 4.350 -0.183 0.000 0.247 108 T C 0.303 174.936 174.700 -0.110 0.000 0.973 108 T CA 0.449 62.472 62.100 -0.127 0.000 1.166 108 T CB -0.948 67.880 68.868 -0.065 0.000 1.040 108 T HN 0.284 8.473 8.240 -0.085 0.000 0.746 109 V N 5.610 125.417 119.914 -0.178 0.000 2.239 109 V HA -0.225 3.876 4.120 -0.031 0.000 0.147 109 V C 0.834 176.930 176.094 0.003 0.000 0.891 109 V CA 1.411 63.671 62.300 -0.067 0.000 1.342 109 V CB 0.026 31.843 31.823 -0.010 0.000 0.803 109 V HN 0.048 8.016 8.190 -0.337 0.020 0.430 110 D N -3.474 116.978 120.400 0.087 0.000 2.792 110 D HA -0.365 4.420 4.640 0.125 -0.070 0.192 110 D C -0.452 175.885 176.300 0.061 0.000 1.007 110 D CA 1.842 55.893 54.000 0.085 0.000 1.020 110 D CB -0.588 40.240 40.800 0.047 0.000 1.089 110 D HN -0.043 8.600 8.370 0.183 -0.163 0.438 111 S N -1.851 113.882 115.700 0.055 0.000 3.526 111 S HA -0.037 4.456 4.470 0.037 0.000 0.222 111 S C 1.229 175.858 174.600 0.048 0.000 1.001 111 S CA 0.977 59.202 58.200 0.041 0.000 0.831 111 S CB 0.821 64.036 63.200 0.025 0.000 0.941 111 S HN 0.024 8.238 8.310 0.058 0.131 0.585 112 D N 3.116 123.545 120.400 0.049 0.000 2.286 112 D HA -0.214 4.451 4.640 0.041 0.000 0.197 112 D C 0.230 176.569 176.300 0.065 0.000 1.015 112 D CA 2.747 56.779 54.000 0.053 0.000 0.871 112 D CB 0.474 41.305 40.800 0.053 0.000 1.044 112 D HN 0.263 8.658 8.370 0.041 0.000 0.459 113 S N -6.485 109.272 115.700 0.094 0.000 4.266 113 S HA -0.022 4.490 4.470 0.069 0.000 0.071 113 S C -1.017 173.647 174.600 0.105 0.000 0.860 113 S CA 0.244 58.494 58.200 0.083 0.000 0.847 113 S CB -0.146 63.091 63.200 0.063 0.000 0.824 113 S HN -0.192 8.191 8.310 0.122 0.000 0.757 114 Y N 3.175 123.476 120.300 0.001 0.000 2.201 114 Y HA -0.264 4.277 4.550 -0.015 0.000 0.292 114 Y C 0.276 176.158 175.900 -0.030 0.000 1.119 114 Y CA 3.576 61.667 58.100 -0.015 0.000 1.127 114 Y CB 0.280 38.731 38.460 -0.015 0.000 1.019 114 Y HN -0.087 8.345 8.280 0.253 0.000 0.514 115 Q N -1.002 118.528 119.800 -0.450 0.000 2.173 115 Q HA -0.442 3.219 4.340 -1.132 0.000 0.208 115 Q C 2.487 178.256 176.000 -0.386 0.000 0.989 115 Q CA 3.668 59.120 55.803 -0.586 0.000 0.872 115 Q CB -1.080 27.562 28.738 -0.160 0.000 0.909 115 Q HN 0.498 8.809 8.270 0.068 0.000 0.420 116 L N -1.548 119.554 121.223 -0.202 0.000 1.976 116 L HA -0.337 3.958 4.340 -0.075 0.000 0.209 116 L C 1.301 178.085 176.870 -0.143 0.000 1.071 116 L CA 2.835 57.616 54.840 -0.099 0.000 0.746 116 L CB -0.577 41.480 42.059 -0.003 0.000 0.890 116 L HN -0.235 7.894 8.230 -0.138 0.018 0.432 117 L N -2.764 118.347 121.223 -0.188 0.000 2.021 117 L HA -0.449 3.770 4.340 -0.201 0.000 0.215 117 L C 2.344 178.717 176.870 -0.828 0.000 1.074 117 L CA 3.308 57.922 54.840 -0.376 0.000 0.760 117 L CB -0.557 41.377 42.059 -0.209 0.000 0.889 117 L HN -0.220 7.931 8.230 -0.133 0.000 0.433 118 K N -2.289 117.762 120.400 -0.583 0.000 2.228 118 K HA -0.189 3.922 4.320 -0.520 -0.102 0.202 118 K C 2.083 178.460 176.600 -0.373 0.000 1.051 118 K CA 2.463 58.450 56.287 -0.500 0.000 0.960 118 K CB -0.488 31.741 32.500 -0.452 0.000 0.743 118 K HN -0.606 7.299 8.250 -0.570 0.002 0.458 119 A N 0.217 122.849 122.820 -0.313 0.000 2.024 119 A HA -0.247 3.986 4.320 -0.144 0.000 0.220 119 A C 1.190 178.747 177.584 -0.044 0.000 1.164 119 A CA 2.597 54.543 52.037 -0.152 0.000 0.643 119 A CB -0.380 18.557 19.000 -0.104 0.000 0.806 119 A HN 0.085 7.788 8.150 -0.367 0.227 0.451 120 Y N -6.892 113.368 120.300 -0.067 0.000 2.262 120 Y HA -0.029 4.503 4.550 -0.030 0.000 0.295 120 Y C -0.775 175.108 175.900 -0.028 0.000 1.121 120 Y CA -0.200 57.877 58.100 -0.039 0.000 1.144 120 Y CB 1.252 39.693 38.460 -0.032 0.000 1.043 120 Y HN -0.537 7.463 8.280 -0.239 0.137 0.528 121 D N -4.602 115.649 120.400 -0.249 0.000 4.420 121 D HA 0.026 4.616 4.640 -0.084 0.000 0.108 121 D C -1.728 174.449 176.300 -0.205 0.000 0.419 121 D CA 0.606 54.557 54.000 -0.083 0.000 0.582 121 D CB 1.229 42.129 40.800 0.166 0.000 1.647 121 D HN -0.432 7.356 8.370 -0.878 0.056 0.066 122 V N 0.777 120.374 119.914 -0.528 0.000 2.465 122 V HA 0.151 4.193 4.120 -0.130 0.000 0.263 122 V C -0.864 175.089 176.094 -0.234 0.000 0.981 122 V CA -0.714 61.407 62.300 -0.297 0.000 0.838 122 V CB 1.524 33.218 31.823 -0.217 0.000 1.068 122 V HN -0.427 7.238 8.190 -0.875 0.000 0.458 123 N N 8.212 126.836 118.700 -0.127 0.000 3.063 123 N HA -0.125 4.592 4.740 -0.037 0.000 0.327 123 N C 0.848 176.374 175.510 0.027 0.000 1.225 123 N CA 0.602 53.637 53.050 -0.026 0.000 1.184 123 N CB -1.770 36.730 38.487 0.021 0.000 1.438 123 N HN 0.519 8.834 8.380 -0.110 0.000 0.555 124 I N -6.582 113.992 120.570 0.007 0.000 3.370 124 I HA -0.653 3.529 4.170 0.021 0.000 0.217 124 I C 1.180 177.313 176.117 0.026 0.000 0.506 124 I CA 2.126 63.445 61.300 0.031 0.000 1.314 124 I CB -2.896 35.145 38.000 0.067 0.000 1.060 124 I HN 0.909 8.983 8.210 -0.050 0.106 0.332 125 S N 1.251 116.963 115.700 0.019 0.000 2.401 125 S HA -0.448 4.032 4.470 0.017 0.000 0.236 125 S C 1.825 176.435 174.600 0.018 0.000 1.058 125 S CA 4.660 62.870 58.200 0.017 0.000 1.151 125 S CB -0.256 62.952 63.200 0.013 0.000 1.049 125 S HN 0.494 8.676 8.310 0.017 0.138 0.432 126 G N 0.159 108.970 108.800 0.019 0.000 2.494 126 G HA2 -0.077 3.894 3.960 0.018 0.000 0.216 126 G HA3 -0.077 3.897 3.960 0.022 0.000 0.216 126 G C 1.216 176.132 174.900 0.026 0.000 1.140 126 G CA 1.151 46.264 45.100 0.021 0.000 0.801 126 G HN 0.295 8.595 8.290 0.017 0.000 0.536 127 L N 1.545 122.788 121.223 0.032 0.000 1.973 127 L HA -0.227 4.139 4.340 0.045 0.000 0.208 127 L C 1.393 178.288 176.870 0.040 0.000 1.073 127 L CA 2.689 57.554 54.840 0.042 0.000 0.746 127 L CB 0.005 42.092 42.059 0.047 0.000 0.891 127 L HN -0.218 7.949 8.230 0.027 0.079 0.433 128 V N -1.133 118.804 119.914 0.038 0.000 2.215 128 V HA -0.626 3.519 4.120 0.041 0.000 0.249 128 V C 1.947 178.059 176.094 0.030 0.000 1.054 128 V CA 4.880 67.201 62.300 0.035 0.000 1.012 128 V CB -0.760 31.080 31.823 0.029 0.000 0.639 128 V HN 0.656 8.735 8.190 0.037 0.133 0.448 129 S N -1.742 113.972 115.700 0.024 0.000 2.407 129 S HA -0.420 4.061 4.470 0.019 0.000 0.235 129 S C 2.493 177.107 174.600 0.022 0.000 1.036 129 S CA 3.768 61.980 58.200 0.020 0.000 1.013 129 S CB -0.647 62.563 63.200 0.016 0.000 0.820 129 S HN -0.252 8.072 8.310 0.023 0.000 0.476 130 T N 5.887 120.455 114.554 0.024 0.000 2.698 130 T HA -0.176 4.185 4.350 0.018 0.000 0.260 130 T C 1.865 176.585 174.700 0.033 0.000 1.044 130 T CA 5.343 67.456 62.100 0.023 0.000 1.149 130 T CB -0.158 68.721 68.868 0.018 0.000 0.864 130 T HN -0.455 7.677 8.240 0.026 0.124 0.419 131 T N 4.622 119.202 114.554 0.043 0.000 2.737 131 T HA -0.398 3.993 4.350 0.069 0.000 0.269 131 T C 1.691 176.421 174.700 0.050 0.000 1.040 131 T CA 5.003 67.137 62.100 0.057 0.000 1.142 131 T CB -0.092 68.814 68.868 0.062 0.000 0.861 131 T HN 0.587 8.737 8.240 0.041 0.115 0.456 132 M N 0.224 119.847 119.600 0.038 0.000 2.073 132 M HA -0.453 4.046 4.480 0.031 0.000 0.258 132 M C 1.898 178.217 176.300 0.031 0.000 1.070 132 M CA 3.415 58.734 55.300 0.031 0.000 1.103 132 M CB -1.040 31.575 32.600 0.024 0.000 1.321 132 M HN 0.837 9.017 8.290 0.036 0.132 0.405 133 Q N -0.154 119.663 119.800 0.030 0.000 2.061 133 Q HA -0.437 3.917 4.340 0.024 0.000 0.204 133 Q C 2.239 178.261 176.000 0.037 0.000 0.984 133 Q CA 3.533 59.353 55.803 0.028 0.000 0.846 133 Q CB -0.507 28.246 28.738 0.024 0.000 0.902 133 Q HN -0.212 8.074 8.270 0.028 0.000 0.421 134 N N 0.541 119.270 118.700 0.049 0.000 2.058 134 N HA -0.305 4.474 4.740 0.065 0.000 0.191 134 N C 2.422 177.968 175.510 0.061 0.000 1.037 134 N CA 3.061 56.152 53.050 0.067 0.000 0.848 134 N CB -0.587 37.959 38.487 0.098 0.000 1.021 134 N HN -0.472 7.937 8.380 0.047 0.000 0.422 135 E N -0.417 119.817 120.200 0.057 0.000 2.204 135 E HA -0.272 4.106 4.350 0.047 0.000 0.195 135 E C 2.178 178.798 176.600 0.033 0.000 0.990 135 E CA 2.642 59.069 56.400 0.045 0.000 0.821 135 E CB -0.351 29.375 29.700 0.043 0.000 0.750 135 E HN 0.636 8.909 8.360 0.059 0.122 0.477 136 A N -0.910 121.928 122.820 0.031 0.000 1.872 136 A HA -0.243 4.090 4.320 0.021 0.000 0.214 136 A C 1.834 179.431 177.584 0.023 0.000 1.187 136 A CA 2.424 54.476 52.037 0.024 0.000 0.614 136 A CB -0.220 18.793 19.000 0.022 0.000 0.826 136 A HN 0.721 8.653 8.150 0.035 0.239 0.442 137 R N -2.111 118.405 120.500 0.028 0.000 2.055 137 R HA -0.126 4.227 4.340 0.022 0.000 0.228 137 R C 2.415 178.730 176.300 0.026 0.000 1.143 137 R CA 1.796 57.911 56.100 0.026 0.000 0.945 137 R CB 0.203 30.522 30.300 0.031 0.000 0.841 137 R HN -0.126 8.054 8.270 0.032 0.109 0.429 138 R N -3.133 117.386 120.500 0.032 0.000 2.127 138 R HA -0.036 4.318 4.340 0.023 0.000 0.217 138 R C -0.161 176.151 176.300 0.020 0.000 1.074 138 R CA -0.361 55.755 56.100 0.027 0.000 0.991 138 R CB 0.857 31.178 30.300 0.035 0.000 0.895 138 R HN -0.179 8.115 8.270 0.039 0.000 0.450 139 L N -0.345 120.892 121.223 0.023 0.000 3.889 139 L HA -0.296 4.135 4.340 0.021 -0.078 0.559 139 L C -0.461 176.416 176.870 0.012 0.000 1.138 139 L CA 1.241 56.092 54.840 0.018 0.000 0.801 139 L CB -1.838 40.229 42.059 0.014 0.000 1.241 139 L HN -0.331 7.799 8.230 0.029 0.117 0.787 140 R N -0.311 120.196 120.500 0.011 0.000 3.720 140 R HA -0.020 4.321 4.340 0.002 0.000 0.030 140 R C -1.555 174.742 176.300 -0.006 0.000 0.818 140 R CA -0.093 56.007 56.100 0.001 0.000 2.884 140 R CB 1.088 31.386 30.300 -0.003 0.000 0.974 140 R HN 0.028 8.308 8.270 0.017 0.000 0.518 141 A N 0.177 122.989 122.820 -0.013 0.000 2.586 141 A HA 0.158 4.461 4.320 -0.028 0.000 0.298 141 A C -2.601 174.946 177.584 -0.060 0.000 1.013 141 A CA 0.106 52.120 52.037 -0.038 0.000 0.707 141 A CB 1.617 20.585 19.000 -0.053 0.000 1.276 141 A HN -0.127 8.017 8.150 -0.009 0.000 0.414 142 E N 0.387 120.518 120.200 -0.115 0.000 2.450 142 E HA 0.643 4.920 4.350 -0.123 0.000 0.272 142 E C -1.559 174.784 176.600 -0.428 0.000 0.967 142 E CA -1.001 55.295 56.400 -0.172 0.000 0.818 142 E CB 3.163 32.835 29.700 -0.046 0.000 1.401 142 E HN 0.266 8.548 8.360 -0.130 0.000 0.450 143 R N 0.631 120.826 120.500 -0.509 0.000 2.566 143 R HA 0.387 4.040 4.340 -1.146 0.000 0.271 143 R C -1.669 174.317 176.300 -0.523 0.000 1.071 143 R CA -0.584 55.093 56.100 -0.704 0.000 0.915 143 R CB 1.078 31.168 30.300 -0.350 0.000 1.228 143 R HN 0.555 8.642 8.270 -0.306 0.000 0.449 144 W N 1.551 122.853 121.300 0.004 0.000 3.846 144 W HA 0.575 5.237 4.660 0.003 0.000 0.453 144 W C -0.571 175.950 176.519 0.002 0.000 1.244 144 W CA -0.769 56.578 57.345 0.003 0.000 0.870 144 W CB 0.380 29.842 29.460 0.004 0.000 2.310 144 W HN 0.137 7.811 8.180 -0.842 0.000 0.658 145 K N -0.787 119.818 120.400 0.340 0.000 2.047 145 K HA 0.285 4.695 4.320 0.150 0.000 0.244 145 K C -1.141 175.565 176.600 0.176 0.000 1.048 145 K CA -0.921 55.479 56.287 0.187 0.000 0.871 145 K CB 1.273 33.842 32.500 0.115 0.000 1.445 145 K HN -0.061 8.431 8.250 0.402 0.000 0.514 146 V N -1.135 118.841 119.914 0.102 0.000 2.843 146 V HA -0.146 4.023 4.120 0.081 0.000 0.305 146 V C 0.770 176.893 176.094 0.048 0.000 1.120 146 V CA 0.364 62.707 62.300 0.071 0.000 1.254 146 V CB 0.678 32.526 31.823 0.042 0.000 0.901 146 V HN -0.030 8.210 8.190 0.083 0.000 0.503 147 E N 4.383 124.598 120.200 0.026 0.000 2.097 147 E HA -0.380 3.936 4.350 -0.057 0.000 0.196 147 E C 0.266 176.848 176.600 -0.031 0.000 1.000 147 E CA 1.236 57.622 56.400 -0.025 0.000 0.804 147 E CB -0.341 29.340 29.700 -0.032 0.000 0.740 147 E HN 0.555 8.937 8.360 0.038 0.000 0.454 148 N N -1.440 117.252 118.700 -0.013 0.000 2.725 148 N HA -0.273 4.462 4.740 -0.008 0.000 0.249 148 N C -2.129 173.366 175.510 -0.025 0.000 1.103 148 N CA 0.731 53.773 53.050 -0.014 0.000 0.707 148 N CB -0.179 38.302 38.487 -0.010 0.000 1.043 148 N HN -0.006 8.363 8.380 -0.003 0.010 0.553 149 Q N -2.159 117.622 119.800 -0.031 0.000 2.345 149 Q HA 0.191 4.512 4.340 -0.031 0.000 0.275 149 Q C -1.018 174.962 176.000 -0.034 0.000 1.063 149 Q CA -0.677 55.104 55.803 -0.036 0.000 0.819 149 Q CB 2.154 30.861 28.738 -0.052 0.000 1.356 149 Q HN -0.346 7.878 8.270 -0.030 0.027 0.418 150 E N 2.742 122.924 120.200 -0.030 0.000 2.313 150 E HA 0.070 4.404 4.350 -0.027 0.000 0.276 150 E C 0.376 176.954 176.600 -0.036 0.000 1.031 150 E CA -0.156 56.227 56.400 -0.029 0.000 0.857 150 E CB 0.729 30.415 29.700 -0.023 0.000 1.040 150 E HN 0.188 8.531 8.360 -0.028 0.000 0.408 151 G N 3.687 112.464 108.800 -0.039 0.000 3.161 151 G HA2 0.172 4.099 3.960 -0.055 0.000 0.328 151 G HA3 0.172 4.098 3.960 -0.057 0.000 0.328 151 G C -0.687 174.187 174.900 -0.043 0.000 1.037 151 G CA -0.373 44.697 45.100 -0.049 0.000 1.416 151 G HN 0.388 8.657 8.290 -0.034 0.000 0.486 152 M N 7.268 126.847 119.600 -0.036 0.000 2.999 152 M HA 0.192 4.655 4.480 -0.028 0.000 0.206 152 M C -1.494 174.791 176.300 -0.026 0.000 1.111 152 M CA -0.774 54.509 55.300 -0.028 0.000 0.946 152 M CB -0.457 32.131 32.600 -0.021 0.000 1.330 152 M HN 0.046 8.315 8.290 -0.036 0.000 0.533 153 V N 2.587 122.481 119.914 -0.034 0.000 2.735 153 V HA 0.291 4.403 4.120 -0.013 0.000 0.310 153 V C -0.588 175.494 176.094 -0.020 0.000 1.061 153 V CA -0.511 61.774 62.300 -0.025 0.000 0.913 153 V CB 2.148 33.950 31.823 -0.034 0.000 1.005 153 V HN -0.011 8.152 8.190 -0.044 0.000 0.428 154 E N 6.610 126.810 120.200 0.001 0.000 2.446 154 E HA 0.229 4.581 4.350 0.003 0.000 0.251 154 E C -1.601 175.020 176.600 0.036 0.000 1.087 154 E CA -0.611 55.796 56.400 0.012 0.000 0.937 154 E CB 1.226 30.935 29.700 0.015 0.000 1.254 154 E HN 0.128 8.492 8.360 0.006 0.000 0.479 155 V N -0.439 119.504 119.914 0.047 0.000 6.997 155 V HA 0.128 4.430 4.120 0.102 -0.121 0.226 155 V C 0.502 176.642 176.094 0.077 0.000 1.640 155 V CA -1.669 60.677 62.300 0.076 0.000 0.738 155 V CB 0.734 32.603 31.823 0.076 0.000 1.794 155 V HN 0.005 8.217 8.190 0.037 0.000 0.334 156 A N -1.289 121.580 122.820 0.082 0.000 2.996 156 A HA -0.216 4.172 4.320 0.113 0.000 0.257 156 A C -0.125 177.548 177.584 0.149 0.000 1.394 156 A CA 0.496 52.597 52.037 0.106 0.000 0.820 156 A CB -1.439 17.608 19.000 0.080 0.000 1.054 156 A HN -0.006 8.189 8.150 0.076 0.000 0.619 157 R N -1.982 118.585 120.500 0.112 0.000 2.494 157 R HA -0.247 4.334 4.340 0.099 -0.182 0.291 157 R C -1.182 175.203 176.300 0.142 0.000 0.953 157 R CA 0.660 56.815 56.100 0.092 0.000 1.098 157 R CB 0.126 30.433 30.300 0.013 0.000 0.911 157 R HN -0.431 7.899 8.270 0.089 -0.007 0.407 158 F N 7.223 127.173 119.950 -0.000 0.000 3.167 158 F HA 0.240 4.767 4.527 -0.001 0.000 0.389 158 F C -1.624 174.176 175.800 0.001 0.000 1.233 158 F CA 0.129 58.130 58.000 0.001 0.000 1.238 158 F CB 1.085 40.087 39.000 0.003 0.000 1.971 158 F HN 0.525 8.937 8.300 0.187 0.000 0.651 159 I N 0.200 120.779 120.570 0.015 0.000 3.903 159 I HA 0.068 4.295 4.170 0.095 0.000 0.270 159 I C -0.952 175.146 176.117 -0.033 0.000 1.104 159 I CA 0.171 61.491 61.300 0.033 0.000 1.349 159 I CB 1.107 39.129 38.000 0.036 0.000 1.793 159 I HN -0.388 7.759 8.210 -0.105 0.000 0.407 160 E N 3.776 123.937 120.200 -0.065 0.000 2.290 160 E HA -0.076 4.253 4.350 -0.034 0.000 0.277 160 E C -1.097 175.438 176.600 -0.108 0.000 1.035 160 E CA 0.530 56.894 56.400 -0.060 0.000 0.873 160 E CB 0.464 30.142 29.700 -0.036 0.000 1.029 160 E HN -0.058 8.262 8.360 -0.067 0.000 0.419 161 M N 4.137 123.690 119.600 -0.078 0.000 2.331 161 M HA 0.248 4.670 4.480 -0.098 0.000 0.228 161 M C -1.432 174.842 176.300 -0.045 0.000 0.986 161 M CA -0.130 55.116 55.300 -0.090 0.000 0.972 161 M CB 0.426 32.944 32.600 -0.138 0.000 2.359 161 M HN 0.274 8.536 8.290 -0.047 0.000 0.459 162 N N 2.004 120.686 118.700 -0.030 0.000 3.413 162 N HA 0.368 5.098 4.740 -0.016 0.000 0.273 162 N C -1.753 173.755 175.510 -0.004 0.000 1.458 162 N CA 0.252 53.292 53.050 -0.016 0.000 0.860 162 N CB 1.833 40.310 38.487 -0.016 0.000 1.556 162 N HN 0.478 8.839 8.380 -0.032 0.000 0.475 163 G N 0.750 109.548 108.800 -0.003 0.000 2.653 163 G HA2 0.206 4.171 3.960 0.008 0.000 0.656 163 G HA3 0.206 4.184 3.960 0.030 0.000 0.656 163 G C -2.109 172.803 174.900 0.020 0.000 1.419 163 G CA -0.264 44.844 45.100 0.014 0.000 0.862 163 G HN 0.666 8.948 8.290 -0.013 0.000 0.639 164 S N -0.272 115.442 115.700 0.023 0.000 2.636 164 S HA 0.866 5.381 4.470 0.075 0.000 0.266 164 S C -2.135 172.508 174.600 0.071 0.000 1.147 164 S CA -0.525 57.697 58.200 0.037 0.000 0.815 164 S CB 1.171 64.362 63.200 -0.016 0.000 1.119 164 S HN 0.469 8.786 8.310 0.012 0.000 0.470 165 F N 1.287 121.236 119.950 -0.001 0.000 2.655 165 F HA 0.022 4.549 4.527 -0.001 0.000 0.324 165 F C -1.828 173.973 175.800 0.000 0.000 1.081 165 F CA 0.303 58.303 58.000 -0.000 0.000 1.088 165 F CB 1.215 40.215 39.000 -0.000 0.000 1.327 165 F HN -0.075 8.304 8.300 0.132 0.000 0.522 166 A N 7.472 130.463 122.820 0.285 0.000 2.457 166 A HA 0.234 4.644 4.320 0.150 0.000 0.283 166 A C -1.609 176.077 177.584 0.171 0.000 1.166 166 A CA -0.316 51.822 52.037 0.168 0.000 0.740 166 A CB 1.226 20.274 19.000 0.080 0.000 1.181 166 A HN 0.143 8.447 8.150 0.256 0.000 0.446 167 D N 2.052 122.536 120.400 0.139 0.000 2.343 167 D HA 0.020 4.741 4.640 0.135 0.000 0.255 167 D C -0.687 175.650 176.300 0.061 0.000 1.187 167 D CA 0.761 54.821 54.000 0.100 0.000 0.875 167 D CB 0.599 41.429 40.800 0.049 0.000 1.136 167 D HN 0.041 8.481 8.370 0.117 0.000 0.469 168 E N 4.821 125.055 120.200 0.056 0.000 3.085 168 E HA 0.090 4.455 4.350 0.026 0.000 0.179 168 E C -1.257 175.358 176.600 0.025 0.000 0.951 168 E CA 0.101 56.521 56.400 0.033 0.000 1.326 168 E CB 0.510 30.227 29.700 0.028 0.000 1.043 168 E HN 0.415 8.818 8.360 0.070 0.000 0.457 169 N N -1.669 117.049 118.700 0.031 0.000 3.315 169 N HA 0.019 4.764 4.740 0.009 0.000 0.320 169 N C -0.520 175.011 175.510 0.034 0.000 1.131 169 N CA 0.066 53.130 53.050 0.023 0.000 1.220 169 N CB 0.902 39.402 38.487 0.023 0.000 3.132 169 N HN -0.277 8.368 8.380 0.039 -0.241 1.288 170 K N -0.841 119.588 120.400 0.050 0.000 1.302 170 K HA 0.019 4.376 4.320 0.061 0.000 0.079 170 K C -1.962 174.689 176.600 0.084 0.000 2.369 170 K CA 0.459 56.783 56.287 0.061 0.000 1.020 170 K CB 0.566 33.097 32.500 0.052 0.000 2.630 170 K HN -0.175 8.106 8.250 0.052 0.000 0.345 171 D N -0.948 119.508 120.400 0.093 0.000 3.672 171 D HA -0.123 4.590 4.640 0.122 0.000 0.216 171 D C -1.462 174.987 176.300 0.249 0.000 1.119 171 D CA 1.570 55.653 54.000 0.138 0.000 0.914 171 D CB -1.099 39.773 40.800 0.121 0.000 0.685 171 D HN -0.024 8.388 8.370 0.069 0.000 0.326 172 W N 0.000 121.305 121.300 0.009 0.000 2.388 172 W HA 0.000 4.663 4.660 0.006 0.000 0.303 172 W CA 0.000 57.349 57.345 0.007 0.000 1.226 172 W CB 0.000 29.463 29.460 0.006 0.000 1.126 172 W HN 0.000 8.256 8.180 0.127 0.000 0.535