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 1oqp_1_A DATA FIRST_RESID 93 DATA SEQUENCE GSGERDSREE ILKAFRLFDD DNSGTITIKD LRRVAKELGE NLTEEELQEM DATA SEQUENCE IAEADRNDDN EIDEDEFIRI MKKTSLF 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 93 G HA2 0.000 nan 3.960 nan 0.000 0.000 93 G HA3 0.000 3.956 3.960 -0.006 0.000 0.000 93 G C 0.000 174.895 174.900 -0.008 0.000 0.000 93 G CA 0.000 45.096 45.100 -0.006 0.000 0.000 94 S N 1.828 117.523 115.700 -0.009 0.000 2.329 94 S HA -0.107 4.356 4.470 -0.011 0.000 0.215 94 S C 1.248 175.839 174.600 -0.015 0.000 1.031 94 S CA -0.201 57.992 58.200 -0.012 0.000 0.985 94 S CB 0.779 63.972 63.200 -0.012 0.000 0.917 94 S HN -0.166 8.139 8.310 -0.008 0.000 0.441 95 G N 2.249 111.039 108.800 -0.017 0.000 2.793 95 G HA2 -0.593 3.356 3.960 -0.019 0.000 0.334 95 G HA3 -0.593 3.357 3.960 -0.016 0.000 0.334 95 G C 1.020 175.906 174.900 -0.024 0.000 1.186 95 G CA 1.803 46.892 45.100 -0.018 0.000 0.960 95 G HN 0.223 8.503 8.290 -0.015 0.000 0.562 96 E N 5.787 125.974 120.200 -0.022 0.000 2.031 96 E HA -0.268 4.065 4.350 -0.029 0.000 0.193 96 E C 2.327 178.908 176.600 -0.030 0.000 0.994 96 E CA 2.472 58.857 56.400 -0.026 0.000 0.800 96 E CB 0.110 29.798 29.700 -0.021 0.000 0.752 96 E HN 0.055 8.404 8.360 -0.018 0.000 0.447 97 R N -0.059 120.425 120.500 -0.025 0.000 4.164 97 R HA -0.012 4.309 4.340 -0.032 0.000 0.195 97 R C -1.399 174.883 176.300 -0.029 0.000 1.712 97 R CA -0.407 55.677 56.100 -0.027 0.000 1.457 97 R CB -1.314 28.975 30.300 -0.018 0.000 1.387 97 R HN -0.379 7.878 8.270 -0.021 0.000 0.785 98 D N -1.113 119.262 120.400 -0.042 0.000 2.419 98 D HA 0.226 4.848 4.640 -0.030 0.000 0.234 98 D C 0.692 176.948 176.300 -0.073 0.000 1.014 98 D CA -1.662 52.312 54.000 -0.044 0.000 0.919 98 D CB 3.214 43.991 40.800 -0.040 0.000 1.366 98 D HN -0.340 7.943 8.370 -0.048 0.058 0.490 99 S N 4.917 120.579 115.700 -0.064 0.000 2.407 99 S HA -0.484 4.072 4.470 -0.143 -0.171 0.235 99 S C 1.484 175.959 174.600 -0.209 0.000 1.036 99 S CA 3.198 61.333 58.200 -0.109 0.000 1.013 99 S CB -0.056 63.150 63.200 0.010 0.000 0.820 99 S HN 0.536 8.829 8.310 -0.029 0.000 0.476 100 R N 1.383 121.804 120.500 -0.133 0.000 2.134 100 R HA -0.468 3.797 4.340 -0.126 0.000 0.248 100 R C 1.982 178.178 176.300 -0.173 0.000 1.143 100 R CA 3.384 59.404 56.100 -0.133 0.000 0.957 100 R CB -0.195 30.052 30.300 -0.088 0.000 0.867 100 R HN 0.100 8.677 8.270 -0.087 -0.359 0.441 101 E N -2.362 117.740 120.200 -0.163 0.000 2.038 101 E HA -0.313 3.966 4.350 -0.119 0.000 0.195 101 E C 2.487 178.942 176.600 -0.242 0.000 1.000 101 E CA 3.222 59.528 56.400 -0.156 0.000 0.803 101 E CB -0.843 28.787 29.700 -0.117 0.000 0.750 101 E HN 0.218 8.381 8.360 -0.139 0.114 0.448 102 E N -0.195 119.763 120.200 -0.404 0.000 2.051 102 E HA -0.281 3.825 4.350 -0.405 0.000 0.192 102 E C 2.623 178.684 176.600 -0.898 0.000 0.991 102 E CA 2.608 58.595 56.400 -0.688 0.000 0.799 102 E CB -0.312 28.784 29.700 -1.006 0.000 0.748 102 E HN -0.802 7.249 8.360 -0.372 0.085 0.449 103 I N 0.854 120.880 120.570 -0.906 0.000 2.113 103 I HA -0.515 3.511 4.170 -0.240 0.000 0.242 103 I C 1.908 178.027 176.117 0.003 0.000 1.064 103 I CA 4.535 65.630 61.300 -0.342 0.000 1.320 103 I CB -0.263 37.639 38.000 -0.164 0.000 1.028 103 I HN 0.496 8.214 8.210 -0.819 0.000 0.406 104 L N -0.765 120.414 121.223 -0.073 0.000 2.046 104 L HA -0.394 3.986 4.340 0.067 0.000 0.208 104 L C 2.003 178.909 176.870 0.060 0.000 1.077 104 L CA 3.662 58.509 54.840 0.011 0.000 0.747 104 L CB -0.930 41.094 42.059 -0.058 0.000 0.896 104 L HN 0.273 8.224 8.230 -0.165 0.179 0.432 105 K N -1.322 119.061 120.400 -0.028 0.000 2.009 105 K HA -0.395 3.934 4.320 0.015 0.000 0.210 105 K C 2.256 178.869 176.600 0.022 0.000 1.049 105 K CA 2.765 59.048 56.287 -0.007 0.000 0.929 105 K CB -1.141 31.333 32.500 -0.043 0.000 0.714 105 K HN 0.370 8.488 8.250 -0.109 0.067 0.440 106 A N -0.515 122.320 122.820 0.024 0.000 1.908 106 A HA -0.252 4.016 4.320 -0.086 0.000 0.218 106 A C 2.066 179.547 177.584 -0.173 0.000 1.181 106 A CA 2.962 54.978 52.037 -0.035 0.000 0.627 106 A CB -0.981 18.110 19.000 0.153 0.000 0.818 106 A HN 0.155 8.289 8.150 -0.026 0.000 0.445 107 F N -0.107 119.733 119.950 -0.182 0.000 2.065 107 F HA -0.465 3.473 4.527 -0.982 0.000 0.298 107 F C 1.720 177.402 175.800 -0.197 0.000 1.112 107 F CA 3.949 61.695 58.000 -0.423 0.000 1.212 107 F CB 0.214 39.086 39.000 -0.212 0.000 0.975 107 F HN 0.323 8.706 8.300 0.323 0.110 0.476 108 R N -2.760 117.776 120.500 0.061 0.000 2.080 108 R HA -0.365 3.941 4.340 -0.057 0.000 0.236 108 R C 2.073 178.357 176.300 -0.026 0.000 1.137 108 R CA 2.359 58.459 56.100 -0.001 0.000 0.943 108 R CB -0.469 29.866 30.300 0.059 0.000 0.846 108 R HN -0.068 8.309 8.270 0.178 0.000 0.431 109 L N -3.051 118.185 121.223 0.022 0.000 2.042 109 L HA -0.240 4.136 4.340 0.061 0.000 0.210 109 L C 1.740 178.718 176.870 0.179 0.000 1.076 109 L CA 2.774 57.667 54.840 0.088 0.000 0.749 109 L CB -0.526 41.600 42.059 0.111 0.000 0.893 109 L HN -0.075 8.165 8.230 0.017 0.000 0.432 110 F N -3.647 116.223 119.950 -0.133 0.000 2.102 110 F HA -0.255 4.202 4.527 -0.116 0.000 0.298 110 F C 1.877 177.520 175.800 -0.262 0.000 1.105 110 F CA 0.107 57.987 58.000 -0.199 0.000 1.239 110 F CB -0.428 38.392 39.000 -0.300 0.000 0.991 110 F HN -0.031 8.244 8.300 0.137 0.107 0.474 111 D N -0.643 119.647 120.400 -0.184 0.000 2.885 111 D HA -0.057 4.682 4.640 -0.266 -0.258 0.234 111 D C 0.579 176.795 176.300 -0.141 0.000 1.129 111 D CA -1.305 52.533 54.000 -0.269 0.000 0.991 111 D CB -1.939 38.565 40.800 -0.494 0.000 1.137 111 D HN 0.012 8.056 8.370 -0.247 0.178 0.459 112 D N 3.066 123.411 120.400 -0.092 0.000 2.116 112 D HA -0.304 4.311 4.640 -0.041 0.000 0.193 112 D C 0.643 176.908 176.300 -0.059 0.000 0.998 112 D CA 3.142 57.107 54.000 -0.059 0.000 0.836 112 D CB 0.424 41.193 40.800 -0.052 0.000 0.951 112 D HN 0.256 8.499 8.370 -0.093 0.071 0.449 113 D N -3.840 116.516 120.400 -0.072 0.000 2.371 113 D HA -0.185 4.428 4.640 -0.045 0.000 0.221 113 D C 0.120 176.387 176.300 -0.055 0.000 0.986 113 D CA 0.074 54.039 54.000 -0.058 0.000 0.899 113 D CB -0.173 40.593 40.800 -0.058 0.000 0.902 113 D HN -0.105 8.645 8.370 -0.089 -0.434 0.530 114 N N -2.440 116.217 118.700 -0.071 0.000 2.738 114 N HA -0.358 4.573 4.740 -0.076 -0.236 0.249 114 N C -0.040 175.444 175.510 -0.043 0.000 1.047 114 N CA 0.774 53.790 53.050 -0.057 0.000 0.707 114 N CB -0.689 37.780 38.487 -0.030 0.000 0.937 114 N HN -0.087 8.076 8.380 -0.091 0.162 0.545 115 S N -0.530 115.133 115.700 -0.062 0.000 2.522 115 S HA -0.042 4.416 4.470 -0.019 0.000 0.227 115 S C 0.736 175.334 174.600 -0.003 0.000 0.986 115 S CA 1.383 59.563 58.200 -0.034 0.000 0.929 115 S CB 0.638 63.813 63.200 -0.043 0.000 0.769 115 S HN -0.052 8.692 8.310 -0.098 -0.493 0.529 116 G N 1.142 109.941 108.800 -0.001 0.000 2.148 116 G HA2 -0.393 3.689 3.960 0.173 0.000 0.254 116 G HA3 -0.393 3.639 3.960 0.120 0.000 0.254 116 G C -1.731 173.285 174.900 0.193 0.000 0.981 116 G CA 0.897 46.066 45.100 0.115 0.000 0.670 116 G HN 0.269 8.791 8.290 -0.060 -0.268 0.528 117 T N -5.920 108.620 114.554 -0.023 0.000 2.942 117 T HA 0.403 4.995 4.350 0.193 -0.126 0.327 117 T C -1.378 173.172 174.700 -0.250 0.000 1.360 117 T CA -1.707 60.385 62.100 -0.014 0.000 1.055 117 T CB 3.347 72.251 68.868 0.059 0.000 1.261 117 T HN -0.842 7.372 8.240 -0.129 -0.051 0.485 118 I N 4.638 125.048 120.570 -0.267 0.000 2.301 118 I HA 0.199 4.334 4.170 -0.311 -0.152 0.292 118 I C 0.148 176.197 176.117 -0.113 0.000 1.046 118 I CA -0.462 60.682 61.300 -0.259 0.000 1.282 118 I CB 0.169 38.007 38.000 -0.271 0.000 1.409 118 I HN 0.917 8.934 8.210 -0.128 0.117 0.484 119 T N 4.638 119.127 114.554 -0.108 0.000 2.847 119 T HA 0.434 4.760 4.350 -0.040 0.000 0.279 119 T C 0.846 175.505 174.700 -0.069 0.000 0.984 119 T CA -2.392 59.669 62.100 -0.066 0.000 0.988 119 T CB 2.342 71.173 68.868 -0.061 0.000 1.040 119 T HN 0.667 9.249 8.240 -0.135 -0.423 0.528 120 I N 2.108 122.650 120.570 -0.047 0.000 2.248 120 I HA -0.483 3.656 4.170 -0.052 0.000 0.248 120 I C 0.796 176.874 176.117 -0.065 0.000 1.107 120 I CA 4.552 65.823 61.300 -0.049 0.000 1.373 120 I CB 0.066 38.048 38.000 -0.030 0.000 1.055 120 I HN 0.628 8.819 8.210 -0.032 0.000 0.418 121 K N -1.257 119.106 120.400 -0.061 0.000 2.026 121 K HA -0.439 3.847 4.320 -0.057 0.000 0.208 121 K C 2.200 178.747 176.600 -0.088 0.000 1.048 121 K CA 3.928 60.176 56.287 -0.064 0.000 0.929 121 K CB -0.899 31.569 32.500 -0.053 0.000 0.713 121 K HN -0.112 8.089 8.250 -0.054 0.017 0.439 122 D N 0.722 121.057 120.400 -0.107 0.000 2.092 122 D HA -0.261 4.305 4.640 -0.124 0.000 0.193 122 D C 2.360 178.543 176.300 -0.196 0.000 0.994 122 D CA 3.547 57.461 54.000 -0.143 0.000 0.828 122 D CB -0.199 40.501 40.800 -0.166 0.000 0.963 122 D HN -0.202 8.026 8.370 -0.098 0.082 0.450 123 L N -0.927 120.173 121.223 -0.204 0.000 2.012 123 L HA -0.439 3.654 4.340 -0.411 0.000 0.210 123 L C 2.166 178.923 176.870 -0.189 0.000 1.073 123 L CA 3.212 57.900 54.840 -0.253 0.000 0.748 123 L CB -0.452 41.501 42.059 -0.176 0.000 0.891 123 L HN 0.329 8.463 8.230 -0.160 0.000 0.431 124 R N -1.176 119.250 120.500 -0.124 0.000 2.083 124 R HA -0.413 3.875 4.340 -0.086 0.000 0.237 124 R C 1.902 178.145 176.300 -0.094 0.000 1.137 124 R CA 3.386 59.431 56.100 -0.092 0.000 0.951 124 R CB -0.447 29.814 30.300 -0.066 0.000 0.851 124 R HN 0.361 8.565 8.270 -0.110 0.000 0.434 125 R N -1.036 119.405 120.500 -0.097 0.000 2.097 125 R HA -0.304 3.999 4.340 -0.062 0.000 0.236 125 R C 2.194 178.439 176.300 -0.092 0.000 1.135 125 R CA 2.755 58.806 56.100 -0.082 0.000 0.934 125 R CB -0.999 29.255 30.300 -0.077 0.000 0.846 125 R HN 0.019 8.121 8.270 -0.102 0.107 0.431 126 V N -0.481 119.346 119.914 -0.145 0.000 2.231 126 V HA -0.629 3.437 4.120 -0.090 0.000 0.248 126 V C 1.736 177.760 176.094 -0.116 0.000 1.054 126 V CA 4.656 66.860 62.300 -0.160 0.000 1.015 126 V CB -0.199 31.396 31.823 -0.381 0.000 0.638 126 V HN 0.215 8.295 8.190 -0.183 0.000 0.444 127 A N -1.352 121.388 122.820 -0.133 0.000 1.865 127 A HA -0.401 3.873 4.320 -0.077 0.000 0.217 127 A C 2.088 179.640 177.584 -0.052 0.000 1.191 127 A CA 3.503 55.488 52.037 -0.087 0.000 0.623 127 A CB -0.750 18.197 19.000 -0.088 0.000 0.826 127 A HN 0.379 8.319 8.150 -0.170 0.107 0.444 128 K N -1.907 118.462 120.400 -0.051 0.000 2.020 128 K HA -0.410 3.893 4.320 -0.029 0.000 0.212 128 K C 2.806 179.391 176.600 -0.025 0.000 1.050 128 K CA 2.853 59.120 56.287 -0.035 0.000 0.929 128 K CB -0.453 32.025 32.500 -0.035 0.000 0.714 128 K HN 0.120 8.225 8.250 -0.064 0.107 0.443 129 E N -2.019 118.165 120.200 -0.027 0.000 2.085 129 E HA -0.288 4.056 4.350 -0.010 0.000 0.194 129 E C 2.444 179.041 176.600 -0.004 0.000 0.994 129 E CA 2.275 58.668 56.400 -0.013 0.000 0.801 129 E CB -0.290 29.404 29.700 -0.010 0.000 0.743 129 E HN -0.222 8.115 8.360 -0.039 0.000 0.453 130 L N -4.096 117.124 121.223 -0.005 0.000 2.275 130 L HA -0.194 4.155 4.340 0.015 0.000 0.215 130 L C 1.340 178.211 176.870 0.001 0.000 1.119 130 L CA 1.306 56.150 54.840 0.006 0.000 0.790 130 L CB 0.483 42.548 42.059 0.010 0.000 0.919 130 L HN -0.040 8.109 8.230 -0.017 0.071 0.443 131 G N -4.167 104.629 108.800 -0.007 0.000 2.284 131 G HA2 -0.312 3.696 3.960 -0.008 0.000 0.201 131 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.201 131 G C -0.411 174.482 174.900 -0.011 0.000 0.998 131 G CA -0.366 44.729 45.100 -0.007 0.000 0.651 131 G HN -0.179 7.942 8.290 -0.013 0.161 0.489 132 E N 3.214 123.405 120.200 -0.014 0.000 1.881 132 E HA -0.164 4.179 4.350 -0.012 0.000 0.264 132 E C -0.531 176.055 176.600 -0.024 0.000 1.243 132 E CA -1.041 55.349 56.400 -0.017 0.000 0.965 132 E CB -1.514 28.174 29.700 -0.020 0.000 1.055 132 E HN -0.006 8.285 8.360 -0.016 0.060 0.412 133 N N 5.213 123.902 118.700 -0.019 0.000 2.971 133 N HA -0.143 4.583 4.740 -0.024 0.000 0.294 133 N C -0.552 174.945 175.510 -0.021 0.000 1.210 133 N CA 0.407 53.445 53.050 -0.020 0.000 1.157 133 N CB -0.421 38.057 38.487 -0.015 0.000 1.450 133 N HN -0.025 8.346 8.380 -0.014 0.000 0.527 134 L N 3.003 124.210 121.223 -0.027 0.000 2.439 134 L HA 0.120 4.570 4.340 -0.019 -0.121 0.269 134 L C 1.126 177.982 176.870 -0.023 0.000 1.179 134 L CA 0.048 54.873 54.840 -0.025 0.000 0.828 134 L CB 0.720 42.759 42.059 -0.032 0.000 1.106 134 L HN 0.088 8.243 8.230 -0.033 0.056 0.467 135 T N 0.547 115.090 114.554 -0.018 0.000 2.849 135 T HA 0.015 4.356 4.350 -0.016 0.000 0.284 135 T C 0.886 175.575 174.700 -0.017 0.000 1.004 135 T CA -1.218 60.873 62.100 -0.016 0.000 1.021 135 T CB 1.405 70.266 68.868 -0.011 0.000 1.013 135 T HN 0.666 9.301 8.240 -0.016 -0.405 0.527 136 E N 1.337 121.528 120.200 -0.015 0.000 2.086 136 E HA -0.444 3.895 4.350 -0.017 0.000 0.200 136 E C 2.071 178.665 176.600 -0.010 0.000 1.012 136 E CA 4.712 61.104 56.400 -0.014 0.000 0.812 136 E CB -0.803 28.890 29.700 -0.011 0.000 0.743 136 E HN 0.748 9.100 8.360 -0.014 0.000 0.453 137 E N -2.355 117.841 120.200 -0.008 0.000 2.028 137 E HA -0.276 4.073 4.350 -0.003 0.000 0.191 137 E C 2.675 179.273 176.600 -0.003 0.000 0.988 137 E CA 3.026 59.423 56.400 -0.004 0.000 0.799 137 E CB -0.776 28.922 29.700 -0.003 0.000 0.755 137 E HN 0.320 8.669 8.360 -0.008 0.006 0.447 138 E N 0.745 120.942 120.200 -0.005 0.000 2.049 138 E HA -0.301 4.189 4.350 -0.001 -0.141 0.198 138 E C 2.836 179.433 176.600 -0.005 0.000 1.007 138 E CA 2.835 59.232 56.400 -0.005 0.000 0.809 138 E CB -0.131 29.564 29.700 -0.008 0.000 0.749 138 E HN -0.682 7.674 8.360 -0.007 0.000 0.450 139 L N -1.649 119.566 121.223 -0.013 0.000 2.012 139 L HA -0.343 3.987 4.340 -0.018 0.000 0.210 139 L C 2.565 179.432 176.870 -0.004 0.000 1.073 139 L CA 3.175 58.006 54.840 -0.016 0.000 0.748 139 L CB -0.387 41.655 42.059 -0.029 0.000 0.891 139 L HN 0.246 8.466 8.230 -0.016 0.000 0.431 140 Q N -1.274 118.525 119.800 -0.002 0.000 2.170 140 Q HA -0.409 3.935 4.340 0.007 0.000 0.203 140 Q C 2.654 178.661 176.000 0.012 0.000 0.976 140 Q CA 3.620 59.426 55.803 0.005 0.000 0.858 140 Q CB -0.270 28.470 28.738 0.003 0.000 0.907 140 Q HN 0.429 8.519 8.270 -0.005 0.177 0.433 141 E N 0.670 120.877 120.200 0.011 0.000 2.051 141 E HA -0.382 3.978 4.350 0.016 0.000 0.192 141 E C 2.405 179.020 176.600 0.025 0.000 0.991 141 E CA 3.155 59.565 56.400 0.016 0.000 0.799 141 E CB -0.221 29.486 29.700 0.012 0.000 0.748 141 E HN 0.202 8.479 8.360 0.006 0.086 0.449 142 M N -0.414 119.201 119.600 0.027 0.000 2.065 142 M HA -0.477 4.032 4.480 0.049 0.000 0.259 142 M C 2.477 178.813 176.300 0.060 0.000 1.069 142 M CA 4.207 59.533 55.300 0.044 0.000 1.110 142 M CB -0.119 32.504 32.600 0.040 0.000 1.328 142 M HN -0.356 7.945 8.290 0.017 0.000 0.405 143 I N -0.515 120.083 120.570 0.047 0.000 2.068 143 I HA -0.616 3.596 4.170 0.071 0.000 0.238 143 I C 2.216 178.366 176.117 0.056 0.000 1.046 143 I CA 3.852 65.183 61.300 0.052 0.000 1.306 143 I CB -1.310 36.708 38.000 0.030 0.000 1.023 143 I HN 0.338 8.457 8.210 0.030 0.108 0.399 144 A N -1.338 121.506 122.820 0.041 0.000 1.940 144 A HA -0.335 4.007 4.320 0.037 0.000 0.219 144 A C 1.539 179.148 177.584 0.042 0.000 1.176 144 A CA 2.723 54.782 52.037 0.037 0.000 0.631 144 A CB -0.567 18.449 19.000 0.026 0.000 0.814 144 A HN 0.263 8.319 8.150 0.032 0.114 0.446 145 E N -2.174 118.053 120.200 0.045 0.000 2.118 145 E HA -0.346 4.025 4.350 0.036 0.000 0.195 145 E C 1.162 177.797 176.600 0.058 0.000 0.992 145 E CA 2.353 58.780 56.400 0.045 0.000 0.804 145 E CB 0.180 29.906 29.700 0.044 0.000 0.741 145 E HN -0.093 8.284 8.360 0.043 0.009 0.458 146 A N -4.398 118.471 122.820 0.082 0.000 1.956 146 A HA -0.068 4.308 4.320 0.093 0.000 0.212 146 A C -0.174 177.469 177.584 0.098 0.000 1.188 146 A CA 0.657 52.758 52.037 0.107 0.000 0.675 146 A CB 0.467 19.569 19.000 0.171 0.000 0.845 146 A HN -0.688 7.394 8.150 0.084 0.118 0.455 147 D N -0.457 119.994 120.400 0.085 0.000 2.371 147 D HA -0.108 4.719 4.640 0.089 -0.134 0.256 147 D C -0.070 176.264 176.300 0.056 0.000 1.193 147 D CA 0.918 54.962 54.000 0.074 0.000 0.881 147 D CB 0.190 41.027 40.800 0.062 0.000 1.143 147 D HN -0.221 8.091 8.370 0.079 0.105 0.473 148 R N 4.973 125.506 120.500 0.055 0.000 2.596 148 R HA 0.261 4.623 4.340 0.036 0.000 0.369 148 R C -0.367 175.956 176.300 0.038 0.000 1.042 148 R CA -0.430 55.695 56.100 0.041 0.000 1.120 148 R CB 0.458 30.781 30.300 0.038 0.000 1.353 148 R HN 0.658 9.389 8.270 0.065 -0.422 0.564 149 N N -0.407 118.319 118.700 0.042 0.000 2.273 149 N HA 0.039 4.798 4.740 0.033 0.000 0.192 149 N C 0.140 175.669 175.510 0.032 0.000 1.132 149 N CA -0.136 52.937 53.050 0.038 0.000 0.887 149 N CB 0.827 39.342 38.487 0.046 0.000 1.048 149 N HN -0.037 8.660 8.380 0.048 -0.288 0.490 150 D N -2.233 118.186 120.400 0.031 0.000 2.945 150 D HA -0.336 4.319 4.640 0.026 0.000 0.225 150 D C -0.957 175.357 176.300 0.024 0.000 1.158 150 D CA 1.628 55.644 54.000 0.025 0.000 0.805 150 D CB -1.245 39.568 40.800 0.021 0.000 1.098 150 D HN 0.388 9.186 8.370 0.036 -0.407 0.426 151 D N -1.468 118.949 120.400 0.028 0.000 2.407 151 D HA -0.063 4.589 4.640 0.020 0.000 0.208 151 D C 0.628 176.942 176.300 0.022 0.000 1.083 151 D CA 0.018 54.032 54.000 0.025 0.000 0.844 151 D CB 0.703 41.520 40.800 0.028 0.000 0.967 151 D HN 0.006 8.768 8.370 0.035 -0.371 0.506 152 N N -2.298 116.418 118.700 0.026 0.000 2.925 152 N HA -0.453 4.379 4.740 0.025 -0.078 0.244 152 N C -2.216 173.306 175.510 0.021 0.000 1.000 152 N CA 1.946 55.008 53.050 0.021 0.000 0.895 152 N CB -1.333 37.161 38.487 0.011 0.000 1.119 152 N HN -0.034 8.597 8.380 0.031 -0.232 0.569 153 E N -3.132 117.088 120.200 0.033 0.000 2.234 153 E HA 0.437 4.942 4.350 0.015 -0.146 0.266 153 E C -0.991 175.654 176.600 0.075 0.000 0.877 153 E CA -2.282 54.138 56.400 0.033 0.000 0.758 153 E CB 3.008 32.721 29.700 0.022 0.000 1.170 153 E HN -0.034 8.655 8.360 0.040 -0.305 0.415 154 I N 5.010 125.637 120.570 0.095 0.000 2.363 154 I HA 0.134 4.594 4.170 0.176 -0.184 0.292 154 I C 0.383 176.666 176.117 0.277 0.000 1.075 154 I CA -2.444 58.967 61.300 0.186 0.000 1.333 154 I CB -1.733 36.415 38.000 0.246 0.000 1.415 154 I HN 0.839 8.975 8.210 0.052 0.105 0.502 155 D N 6.968 127.524 120.400 0.261 0.000 2.383 155 D HA 0.190 5.073 4.640 0.405 0.000 0.248 155 D C 0.672 177.122 176.300 0.250 0.000 1.170 155 D CA -1.386 52.786 54.000 0.287 0.000 0.977 155 D CB 1.073 41.962 40.800 0.148 0.000 1.120 155 D HN 0.541 9.454 8.370 0.197 -0.425 0.481 156 E N -0.494 119.659 120.200 -0.078 0.000 2.070 156 E HA -0.526 3.175 4.350 -1.081 0.000 0.197 156 E C 1.426 177.952 176.600 -0.124 0.000 1.004 156 E CA 4.242 60.329 56.400 -0.521 0.000 0.805 156 E CB 0.155 29.471 29.700 -0.641 0.000 0.744 156 E HN 0.637 8.989 8.360 -0.013 0.000 0.451 157 D N -0.874 119.498 120.400 -0.045 0.000 2.092 157 D HA -0.312 4.312 4.640 -0.025 0.000 0.193 157 D C 2.342 178.676 176.300 0.056 0.000 0.994 157 D CA 3.535 57.534 54.000 -0.001 0.000 0.828 157 D CB -0.118 40.685 40.800 0.004 0.000 0.963 157 D HN -0.385 8.010 8.370 -0.046 -0.052 0.450 158 E N 0.348 120.611 120.200 0.105 0.000 2.085 158 E HA -0.404 4.004 4.350 0.095 0.000 0.194 158 E C 2.304 179.028 176.600 0.205 0.000 0.994 158 E CA 3.043 59.528 56.400 0.141 0.000 0.801 158 E CB -0.031 29.770 29.700 0.167 0.000 0.743 158 E HN -0.088 8.724 8.360 0.103 -0.391 0.453 159 F N 0.954 120.967 119.950 0.105 0.000 2.075 159 F HA -0.331 4.301 4.527 0.175 0.000 0.297 159 F C 1.548 177.398 175.800 0.083 0.000 1.113 159 F CA 3.371 61.462 58.000 0.151 0.000 1.218 159 F CB 0.152 39.329 39.000 0.295 0.000 0.984 159 F HN 0.109 8.564 8.300 0.379 0.073 0.472 160 I N -0.709 119.895 120.570 0.055 0.000 2.113 160 I HA -0.747 3.366 4.170 -0.094 0.000 0.242 160 I C 1.675 177.757 176.117 -0.059 0.000 1.064 160 I CA 4.752 66.024 61.300 -0.047 0.000 1.320 160 I CB -0.375 37.607 38.000 -0.031 0.000 1.028 160 I HN 0.521 8.707 8.210 0.138 0.107 0.406 161 R N -0.963 119.527 120.500 -0.016 0.000 2.097 161 R HA -0.448 3.883 4.340 -0.015 0.000 0.236 161 R C 2.195 178.476 176.300 -0.032 0.000 1.135 161 R CA 3.804 59.898 56.100 -0.011 0.000 0.934 161 R CB -0.001 30.309 30.300 0.016 0.000 0.846 161 R HN 0.095 8.267 8.270 0.016 0.107 0.431 162 I N -0.162 120.387 120.570 -0.034 0.000 2.394 162 I HA -0.405 3.750 4.170 -0.024 0.000 0.251 162 I C 1.692 177.737 176.117 -0.119 0.000 1.136 162 I CA 3.406 64.678 61.300 -0.047 0.000 1.425 162 I CB 0.239 38.245 38.000 0.010 0.000 1.079 162 I HN 0.207 8.417 8.210 -0.000 0.000 0.425 163 M N -0.207 119.255 119.600 -0.231 0.000 2.117 163 M HA -0.482 3.843 4.480 -0.257 0.000 0.262 163 M C 2.184 178.420 176.300 -0.107 0.000 1.065 163 M CA 3.414 58.571 55.300 -0.239 0.000 1.114 163 M CB -1.089 31.320 32.600 -0.317 0.000 1.361 163 M HN 0.352 8.474 8.290 -0.281 0.000 0.408 164 K N -0.718 119.641 120.400 -0.067 0.000 1.984 164 K HA -0.334 3.975 4.320 -0.018 0.000 0.209 164 K C 2.589 179.165 176.600 -0.040 0.000 1.046 164 K CA 3.378 59.644 56.287 -0.035 0.000 0.934 164 K CB -0.335 32.151 32.500 -0.023 0.000 0.717 164 K HN 0.147 8.350 8.250 -0.079 0.000 0.438 165 K N -0.317 120.060 120.400 -0.038 0.000 2.052 165 K HA -0.353 3.954 4.320 -0.021 0.000 0.215 165 K C 2.415 178.993 176.600 -0.035 0.000 1.053 165 K CA 3.079 59.349 56.287 -0.029 0.000 0.934 165 K CB -0.057 32.431 32.500 -0.021 0.000 0.717 165 K HN 0.183 8.409 8.250 -0.040 0.000 0.450 166 T N -0.714 113.809 114.554 -0.052 0.000 3.129 166 T HA -0.035 4.291 4.350 -0.040 0.000 0.251 166 T C -0.175 174.481 174.700 -0.073 0.000 1.117 166 T CA 1.007 63.074 62.100 -0.056 0.000 1.034 166 T CB 0.274 69.106 68.868 -0.060 0.000 0.968 166 T HN -0.143 8.056 8.240 -0.063 0.004 0.526 167 S N -1.618 114.038 115.700 -0.075 0.000 3.641 167 S HA -0.387 4.045 4.470 -0.065 0.000 0.346 167 S C -0.061 174.444 174.600 -0.158 0.000 1.074 167 S CA 1.652 59.801 58.200 -0.085 0.000 1.026 167 S CB -2.132 61.030 63.200 -0.063 0.000 0.908 167 S HN 0.195 8.270 8.310 -0.062 0.197 0.479 168 L N -2.315 118.776 121.223 -0.220 0.000 2.131 168 L HA -0.168 3.896 4.340 -0.460 0.000 0.206 168 L C -0.116 176.301 176.870 -0.755 0.000 1.087 168 L CA 3.131 57.701 54.840 -0.450 0.000 0.767 168 L CB 0.891 42.715 42.059 -0.392 0.000 0.917 168 L HN 0.087 8.207 8.230 -0.166 0.010 0.441 169 F N 0.000 119.887 119.950 -0.104 0.000 0.000 169 F HA 0.000 4.489 4.527 -0.063 0.000 0.000 169 F CA 0.000 57.949 58.000 -0.086 0.000 0.000 169 F CB 0.000 38.939 39.000 -0.101 0.000 0.000 169 F HN 0.000 8.146 8.300 -0.088 0.101 0.000