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 1ih0_11_A DATA FIRST_RESID 91 DATA SEQUENCE GKSEEELSDL FRMFDKNADG YIDLEELKIM LQATGETITE DDIEELMKDG DATA SEQUENCE DKNNDGRIDY DEFLEFMKGV E 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 91 G HA2 0.000 nan 3.960 nan 0.000 0.000 91 G HA3 0.000 3.967 3.960 0.012 0.000 0.000 91 G C 0.000 174.913 174.900 0.021 0.000 0.000 91 G CA 0.000 45.109 45.100 0.014 0.000 0.000 92 K N 3.293 123.710 120.400 0.028 0.000 2.416 92 K HA 0.104 4.515 4.320 0.033 -0.071 0.283 92 K C 0.592 177.217 176.600 0.042 0.000 1.037 92 K CA 0.281 56.590 56.287 0.037 0.000 0.995 92 K CB 0.317 32.846 32.500 0.048 0.000 0.938 92 K HN 0.271 8.538 8.250 0.028 0.000 0.475 93 S N 5.002 120.726 115.700 0.040 0.000 2.612 93 S HA -0.146 4.347 4.470 0.039 0.000 0.253 93 S C 1.040 175.676 174.600 0.061 0.000 1.346 93 S CA 0.262 58.488 58.200 0.043 0.000 0.976 93 S CB 0.732 63.954 63.200 0.037 0.000 0.949 93 S HN 0.588 8.919 8.310 0.036 0.000 0.584 94 E N 0.920 121.159 120.200 0.066 0.000 2.409 94 E HA -0.315 4.098 4.350 0.105 0.000 0.198 94 E C 2.261 178.921 176.600 0.101 0.000 1.024 94 E CA 2.897 59.354 56.400 0.096 0.000 0.861 94 E CB -0.317 29.444 29.700 0.103 0.000 0.788 94 E HN 0.527 8.920 8.360 0.056 0.000 0.521 95 E N -0.920 119.323 120.200 0.072 0.000 2.106 95 E HA -0.259 4.125 4.350 0.057 0.000 0.192 95 E C 2.709 179.351 176.600 0.069 0.000 0.984 95 E CA 3.147 59.583 56.400 0.060 0.000 0.806 95 E CB -0.176 29.549 29.700 0.042 0.000 0.750 95 E HN 0.407 8.738 8.360 0.060 0.065 0.458 96 E N 0.081 120.326 120.200 0.075 0.000 2.075 96 E HA -0.165 4.227 4.350 0.070 0.000 0.190 96 E C 2.376 179.046 176.600 0.117 0.000 0.969 96 E CA 2.282 58.731 56.400 0.081 0.000 0.815 96 E CB 0.313 30.055 29.700 0.069 0.000 0.776 96 E HN -0.680 7.711 8.360 0.071 0.012 0.457 97 L N -0.310 120.995 121.223 0.137 0.000 2.034 97 L HA -0.537 3.932 4.340 0.215 0.000 0.217 97 L C 1.955 178.966 176.870 0.235 0.000 1.077 97 L CA 3.538 58.495 54.840 0.195 0.000 0.769 97 L CB -0.691 41.472 42.059 0.173 0.000 0.890 97 L HN -0.469 7.830 8.230 0.116 0.000 0.435 98 S N -1.270 114.559 115.700 0.215 0.000 2.434 98 S HA -0.415 4.222 4.470 0.279 0.000 0.243 98 S C 2.156 176.850 174.600 0.156 0.000 1.045 98 S CA 3.210 61.525 58.200 0.192 0.000 1.019 98 S CB -0.420 62.836 63.200 0.094 0.000 0.811 98 S HN -0.459 7.958 8.310 0.185 0.004 0.485 99 D N 1.444 121.929 120.400 0.142 0.000 2.144 99 D HA -0.007 4.693 4.640 0.099 0.000 0.207 99 D C 1.613 178.006 176.300 0.156 0.000 0.970 99 D CA 3.324 57.396 54.000 0.120 0.000 0.853 99 D CB 0.268 41.121 40.800 0.089 0.000 1.007 99 D HN 0.247 8.519 8.370 0.140 0.182 0.469 100 L N 0.498 121.840 121.223 0.198 0.000 1.991 100 L HA -0.553 3.910 4.340 0.206 0.000 0.221 100 L C 1.488 178.511 176.870 0.255 0.000 1.079 100 L CA 3.839 58.843 54.840 0.273 0.000 0.778 100 L CB -0.007 42.284 42.059 0.387 0.000 0.893 100 L HN -0.798 7.546 8.230 0.189 0.000 0.437 101 F N -2.067 117.827 119.950 -0.093 0.000 2.085 101 F HA -0.534 2.537 4.527 -2.427 0.000 0.299 101 F C 1.411 176.986 175.800 -0.374 0.000 1.096 101 F CA 4.087 61.560 58.000 -0.879 0.000 1.227 101 F CB -0.060 38.568 39.000 -0.621 0.000 0.983 101 F HN -0.276 8.220 8.300 0.326 0.000 0.482 102 R N -1.537 119.095 120.500 0.219 0.000 2.062 102 R HA -0.369 4.102 4.340 0.217 0.000 0.229 102 R C 1.878 178.233 176.300 0.093 0.000 1.128 102 R CA 2.696 58.897 56.100 0.168 0.000 0.960 102 R CB -0.205 30.171 30.300 0.127 0.000 0.855 102 R HN -0.645 7.678 8.270 0.238 0.090 0.432 103 M N -1.595 118.063 119.600 0.095 0.000 2.143 103 M HA -0.342 4.164 4.480 0.043 0.000 0.258 103 M C 1.422 177.759 176.300 0.063 0.000 1.071 103 M CA 3.069 58.407 55.300 0.064 0.000 1.088 103 M CB 0.004 32.638 32.600 0.058 0.000 1.360 103 M HN 0.292 8.455 8.290 0.114 0.196 0.404 104 F N -2.322 117.611 119.950 -0.028 0.000 2.094 104 F HA -0.090 4.441 4.527 0.007 0.000 0.291 104 F C 0.498 176.238 175.800 -0.100 0.000 1.109 104 F CA 0.986 58.963 58.000 -0.038 0.000 1.221 104 F CB 1.023 40.042 39.000 0.031 0.000 1.014 104 F HN -0.161 8.136 8.300 0.187 0.116 0.473 105 D N -0.746 119.702 120.400 0.079 0.000 2.449 105 D HA -0.226 4.561 4.640 -0.019 -0.158 0.278 105 D C 1.063 177.408 176.300 0.076 0.000 1.417 105 D CA 0.766 54.771 54.000 0.009 0.000 1.192 105 D CB -0.807 39.980 40.800 -0.020 0.000 1.129 105 D HN -0.276 8.047 8.370 -0.078 0.000 0.539 106 K N 4.825 125.286 120.400 0.102 0.000 2.437 106 K HA 0.036 4.393 4.320 0.061 0.000 0.198 106 K C -0.221 176.413 176.600 0.057 0.000 1.024 106 K CA 0.196 56.527 56.287 0.074 0.000 1.148 106 K CB -0.518 32.028 32.500 0.076 0.000 0.860 106 K HN -0.033 8.298 8.250 0.139 0.003 0.515 107 N N -1.174 117.560 118.700 0.056 0.000 2.171 107 N HA -0.019 4.747 4.740 0.043 0.000 0.212 107 N C -1.114 174.428 175.510 0.055 0.000 1.184 107 N CA -0.651 52.429 53.050 0.050 0.000 0.888 107 N CB 0.429 38.946 38.487 0.050 0.000 1.038 107 N HN -0.797 7.717 8.380 0.059 -0.099 0.517 108 A N -1.134 121.722 122.820 0.061 0.000 2.466 108 A HA -0.293 4.132 4.320 0.069 -0.063 0.295 108 A C -0.398 177.232 177.584 0.075 0.000 1.465 108 A CA 1.150 53.225 52.037 0.063 0.000 0.744 108 A CB -2.466 16.561 19.000 0.046 0.000 1.098 108 A HN -0.511 7.676 8.150 0.061 0.000 0.402 109 D N -1.718 118.747 120.400 0.107 0.000 2.520 109 D HA 0.007 4.718 4.640 0.118 0.000 0.223 109 D C 1.266 177.709 176.300 0.239 0.000 1.186 109 D CA -0.589 53.499 54.000 0.147 0.000 0.821 109 D CB 1.020 41.905 40.800 0.143 0.000 1.072 109 D HN -0.288 8.618 8.370 0.111 -0.469 0.518 110 G N 0.624 109.529 108.800 0.175 0.000 2.168 110 G HA2 -0.419 3.577 3.960 0.059 0.000 0.263 110 G HA3 -0.419 3.555 3.960 0.023 0.000 0.263 110 G C -2.047 172.776 174.900 -0.128 0.000 0.977 110 G CA 0.838 45.975 45.100 0.063 0.000 0.659 110 G HN 0.185 8.807 8.290 0.147 -0.244 0.533 111 Y N -2.562 117.864 120.300 0.210 0.000 2.294 111 Y HA 0.179 5.024 4.550 0.305 -0.112 0.329 111 Y C -1.484 174.413 175.900 -0.006 0.000 1.135 111 Y CA -1.356 56.840 58.100 0.159 0.000 1.213 111 Y CB 2.165 40.687 38.460 0.103 0.000 1.141 111 Y HN -0.749 7.966 8.280 0.279 -0.267 0.446 112 I N 2.954 123.466 120.570 -0.097 0.000 2.710 112 I HA -0.108 4.259 4.170 -0.141 -0.282 0.286 112 I C -0.684 175.368 176.117 -0.109 0.000 1.181 112 I CA 1.126 62.300 61.300 -0.209 0.000 1.430 112 I CB 0.716 38.406 38.000 -0.518 0.000 1.367 112 I HN 0.126 8.177 8.210 -0.265 0.000 0.577 113 D N 4.010 124.358 120.400 -0.087 0.000 2.553 113 D HA 0.200 4.809 4.640 -0.052 0.000 0.249 113 D C -0.088 176.165 176.300 -0.079 0.000 1.062 113 D CA -1.680 52.286 54.000 -0.056 0.000 1.085 113 D CB 1.910 42.704 40.800 -0.010 0.000 1.350 113 D HN -0.812 7.689 8.370 -0.077 -0.176 0.575 114 L N -0.121 121.070 121.223 -0.053 0.000 2.046 114 L HA -0.333 3.967 4.340 -0.068 0.000 0.208 114 L C 1.312 178.175 176.870 -0.012 0.000 1.077 114 L CA 4.275 59.089 54.840 -0.044 0.000 0.747 114 L CB 0.307 42.347 42.059 -0.031 0.000 0.896 114 L HN 0.669 8.875 8.230 -0.040 0.000 0.432 115 E N -3.259 116.940 120.200 -0.002 0.000 2.267 115 E HA -0.398 3.961 4.350 0.015 0.000 0.197 115 E C 2.201 178.823 176.600 0.037 0.000 0.998 115 E CA 3.143 59.553 56.400 0.015 0.000 0.830 115 E CB -0.845 28.864 29.700 0.014 0.000 0.751 115 E HN 0.259 8.615 8.360 -0.007 0.000 0.491 116 E N -1.807 118.416 120.200 0.039 0.000 2.307 116 E HA -0.019 4.396 4.350 0.108 0.000 0.195 116 E C 2.029 178.764 176.600 0.224 0.000 0.975 116 E CA 1.332 57.793 56.400 0.103 0.000 0.878 116 E CB 0.409 30.152 29.700 0.071 0.000 0.845 116 E HN -0.229 8.109 8.360 0.006 0.026 0.488 117 L N 0.646 121.938 121.223 0.115 0.000 1.976 117 L HA -0.429 4.169 4.340 0.431 0.000 0.209 117 L C 1.744 178.738 176.870 0.207 0.000 1.071 117 L CA 3.826 58.782 54.840 0.193 0.000 0.746 117 L CB -0.070 41.982 42.059 -0.012 0.000 0.890 117 L HN -0.138 7.975 8.230 0.014 0.126 0.432 118 K N -1.377 119.079 120.400 0.094 0.000 2.097 118 K HA -0.486 3.863 4.320 0.048 0.000 0.214 118 K C 2.187 178.823 176.600 0.060 0.000 1.052 118 K CA 3.505 59.828 56.287 0.060 0.000 0.932 118 K CB -0.604 31.917 32.500 0.035 0.000 0.716 118 K HN -0.543 7.743 8.250 0.061 0.000 0.455 119 I N -1.505 119.111 120.570 0.076 0.000 2.185 119 I HA -0.482 3.700 4.170 0.020 0.000 0.246 119 I C 2.222 178.332 176.117 -0.011 0.000 1.088 119 I CA 3.279 64.603 61.300 0.040 0.000 1.347 119 I CB -0.323 37.712 38.000 0.058 0.000 1.041 119 I HN -0.385 7.879 8.210 0.096 0.003 0.415 120 M N -2.006 117.589 119.600 -0.008 0.000 2.460 120 M HA -0.247 4.066 4.480 -0.279 0.000 0.263 120 M C 0.773 177.029 176.300 -0.074 0.000 1.071 120 M CA 2.311 57.509 55.300 -0.170 0.000 1.096 120 M CB 0.022 32.446 32.600 -0.293 0.000 1.408 120 M HN 0.271 8.514 8.290 0.135 0.128 0.463 121 L N -2.981 118.235 121.223 -0.010 0.000 2.445 121 L HA 0.271 4.600 4.340 -0.018 0.000 0.207 121 L C 1.994 178.858 176.870 -0.010 0.000 1.053 121 L CA 0.557 55.393 54.840 -0.007 0.000 0.841 121 L CB 0.333 42.399 42.059 0.012 0.000 1.074 121 L HN 0.167 8.188 8.230 0.019 0.221 0.479 122 Q N -0.145 119.654 119.800 -0.003 0.000 2.096 122 Q HA -0.335 4.004 4.340 -0.003 0.000 0.204 122 Q C 2.365 178.358 176.000 -0.013 0.000 0.982 122 Q CA 3.205 59.005 55.803 -0.004 0.000 0.850 122 Q CB 0.140 28.880 28.738 0.003 0.000 0.901 122 Q HN 0.769 8.904 8.270 0.006 0.140 0.422 123 A N -2.906 119.901 122.820 -0.023 0.000 2.015 123 A HA -0.113 4.194 4.320 -0.022 0.000 0.219 123 A C 0.920 178.484 177.584 -0.033 0.000 1.163 123 A CA 2.126 54.145 52.037 -0.030 0.000 0.646 123 A CB -0.054 18.920 19.000 -0.045 0.000 0.806 123 A HN -0.308 7.717 8.150 -0.025 0.110 0.448 124 T N -4.349 110.183 114.554 -0.037 0.000 3.607 124 T HA -0.056 4.272 4.350 -0.036 0.000 0.225 124 T C 0.439 175.126 174.700 -0.022 0.000 0.904 124 T CA -1.536 60.543 62.100 -0.034 0.000 0.962 124 T CB -2.058 66.785 68.868 -0.041 0.000 1.221 124 T HN -0.379 7.691 8.240 -0.038 0.148 0.641 125 G N 1.432 110.222 108.800 -0.018 0.000 2.184 125 G HA2 -0.418 3.536 3.960 -0.011 0.000 0.264 125 G HA3 -0.418 3.536 3.960 -0.011 0.000 0.264 125 G C -1.067 173.827 174.900 -0.009 0.000 0.975 125 G CA 0.322 45.415 45.100 -0.012 0.000 0.642 125 G HN -0.372 7.819 8.290 -0.019 0.087 0.536 126 E N -3.010 117.184 120.200 -0.010 0.000 2.202 126 E HA -0.442 3.960 4.350 -0.005 -0.054 0.169 126 E C -0.852 175.746 176.600 -0.003 0.000 1.536 126 E CA 0.818 57.214 56.400 -0.005 0.000 0.664 126 E CB -2.717 26.981 29.700 -0.004 0.000 1.064 126 E HN -0.412 7.874 8.360 -0.013 0.066 0.327 127 T N -0.612 113.940 114.554 -0.004 0.000 3.697 127 T HA 0.177 4.526 4.350 -0.001 0.000 0.260 127 T C -1.675 173.024 174.700 -0.000 0.000 0.998 127 T CA -0.991 61.108 62.100 -0.002 0.000 1.128 127 T CB 0.390 69.256 68.868 -0.003 0.000 1.082 127 T HN -0.155 8.082 8.240 -0.005 0.000 0.541 128 I N 0.687 121.257 120.570 0.001 0.000 2.608 128 I HA 0.231 4.403 4.170 0.003 0.000 0.295 128 I C -0.286 175.834 176.117 0.004 0.000 1.049 128 I CA -2.072 59.230 61.300 0.003 0.000 1.063 128 I CB 2.444 40.447 38.000 0.005 0.000 1.248 128 I HN -0.489 7.722 8.210 0.001 0.000 0.424 129 T N 4.357 118.914 114.554 0.004 0.000 2.907 129 T HA 0.088 4.440 4.350 0.003 0.000 0.298 129 T C 1.131 175.833 174.700 0.004 0.000 1.017 129 T CA -1.093 61.009 62.100 0.004 0.000 1.118 129 T CB 1.210 70.081 68.868 0.004 0.000 0.948 129 T HN 0.130 8.373 8.240 0.005 0.000 0.531 130 E N 6.739 126.940 120.200 0.003 0.000 2.273 130 E HA -0.377 3.974 4.350 0.002 0.000 0.198 130 E C 1.111 177.711 176.600 0.001 0.000 1.002 130 E CA 3.039 59.440 56.400 0.002 0.000 0.828 130 E CB 0.100 29.800 29.700 0.001 0.000 0.747 130 E HN 0.714 9.076 8.360 0.003 0.000 0.491 131 D N -0.889 119.513 120.400 0.002 0.000 2.149 131 D HA -0.307 4.335 4.640 0.002 0.000 0.198 131 D C 1.906 178.208 176.300 0.003 0.000 0.990 131 D CA 3.720 57.722 54.000 0.003 0.000 0.839 131 D CB -0.075 40.728 40.800 0.005 0.000 0.948 131 D HN -0.737 7.586 8.370 0.003 0.048 0.460 132 D N -0.560 119.842 120.400 0.003 0.000 2.077 132 D HA -0.212 4.432 4.640 0.007 0.000 0.193 132 D C 2.571 178.864 176.300 -0.011 0.000 0.989 132 D CA 3.392 57.393 54.000 0.002 0.000 0.831 132 D CB 0.029 40.832 40.800 0.005 0.000 0.979 132 D HN -0.100 8.145 8.370 0.004 0.127 0.449 133 I N -0.418 120.145 120.570 -0.010 0.000 2.185 133 I HA -0.560 3.592 4.170 -0.030 0.000 0.246 133 I C 2.516 178.615 176.117 -0.031 0.000 1.088 133 I CA 3.830 65.118 61.300 -0.021 0.000 1.347 133 I CB -0.067 37.929 38.000 -0.008 0.000 1.041 133 I HN -0.609 7.599 8.210 -0.003 0.000 0.415 134 E N -1.675 118.515 120.200 -0.018 0.000 2.005 134 E HA -0.323 4.015 4.350 -0.020 0.000 0.191 134 E C 2.317 178.908 176.600 -0.015 0.000 0.987 134 E CA 2.590 58.981 56.400 -0.016 0.000 0.814 134 E CB -0.382 29.314 29.700 -0.007 0.000 0.772 134 E HN -0.418 7.930 8.360 -0.011 0.006 0.453 135 E N 0.424 120.621 120.200 -0.005 0.000 2.012 135 E HA -0.301 4.055 4.350 0.011 0.000 0.197 135 E C 2.437 179.041 176.600 0.007 0.000 1.007 135 E CA 2.888 59.292 56.400 0.007 0.000 0.816 135 E CB -0.223 29.487 29.700 0.016 0.000 0.762 135 E HN -0.041 8.215 8.360 -0.002 0.102 0.451 136 L N -1.556 119.663 121.223 -0.006 0.000 2.151 136 L HA -0.367 3.998 4.340 0.043 0.000 0.215 136 L C 2.225 179.018 176.870 -0.127 0.000 1.084 136 L CA 2.867 57.685 54.840 -0.036 0.000 0.764 136 L CB 0.008 42.023 42.059 -0.073 0.000 0.891 136 L HN 0.149 8.280 8.230 -0.004 0.096 0.435 137 M N -3.864 115.672 119.600 -0.105 0.000 2.334 137 M HA -0.283 4.068 4.480 -0.215 0.000 0.266 137 M C 1.358 177.628 176.300 -0.051 0.000 1.082 137 M CA 2.931 58.157 55.300 -0.124 0.000 1.141 137 M CB -0.439 32.105 32.600 -0.094 0.000 1.380 137 M HN -0.785 7.327 8.290 -0.069 0.136 0.440 138 K N -1.266 119.128 120.400 -0.010 0.000 2.063 138 K HA -0.332 3.995 4.320 0.012 0.000 0.208 138 K C 1.771 178.406 176.600 0.057 0.000 1.048 138 K CA 3.335 59.634 56.287 0.020 0.000 0.928 138 K CB -0.358 32.156 32.500 0.023 0.000 0.713 138 K HN 0.075 8.187 8.250 -0.013 0.130 0.442 139 D N -3.961 116.502 120.400 0.106 0.000 2.333 139 D HA 0.092 4.814 4.640 0.136 0.000 0.208 139 D C 1.672 178.197 176.300 0.374 0.000 0.984 139 D CA 1.513 55.635 54.000 0.203 0.000 0.873 139 D CB 0.609 41.554 40.800 0.242 0.000 0.935 139 D HN -0.653 7.767 8.370 0.091 0.005 0.521 140 G N -2.504 106.412 108.800 0.193 0.000 2.683 140 G HA2 -0.153 4.051 3.960 0.406 0.000 0.213 140 G HA3 -0.153 3.546 3.960 -0.436 0.000 0.213 140 G C -0.286 174.647 174.900 0.056 0.000 1.142 140 G CA 0.620 45.729 45.100 0.015 0.000 0.793 140 G HN -0.728 7.412 8.290 0.045 0.176 0.534 141 D N 0.083 120.513 120.400 0.050 0.000 3.179 141 D HA 0.303 5.062 4.640 0.059 -0.084 0.267 141 D C 0.664 177.006 176.300 0.071 0.000 1.348 141 D CA -2.727 51.303 54.000 0.051 0.000 0.897 141 D CB -0.940 39.872 40.800 0.021 0.000 1.062 141 D HN -0.329 8.030 8.370 0.047 0.039 0.494 142 K N 0.594 121.053 120.400 0.099 0.000 2.107 142 K HA -0.367 3.996 4.320 0.072 0.000 0.211 142 K C 1.146 177.785 176.600 0.064 0.000 1.049 142 K CA 2.811 59.147 56.287 0.081 0.000 0.927 142 K CB -0.361 32.191 32.500 0.085 0.000 0.714 142 K HN -0.313 7.918 8.250 0.131 0.098 0.452 143 N N -4.499 114.245 118.700 0.073 0.000 2.331 143 N HA -0.204 4.569 4.740 0.055 0.000 0.180 143 N C -0.084 175.453 175.510 0.046 0.000 1.019 143 N CA 0.368 53.455 53.050 0.063 0.000 0.881 143 N CB 0.060 38.595 38.487 0.081 0.000 0.972 143 N HN 0.088 9.046 8.380 0.090 -0.524 0.435 144 N N -1.243 117.484 118.700 0.044 0.000 2.663 144 N HA -0.362 4.555 4.740 0.025 -0.162 0.263 144 N C -1.522 173.999 175.510 0.019 0.000 1.109 144 N CA 0.785 53.852 53.050 0.028 0.000 0.701 144 N CB -1.173 37.328 38.487 0.023 0.000 0.879 144 N HN 0.010 8.345 8.380 0.053 0.077 0.550 145 D N -0.249 120.163 120.400 0.019 0.000 2.473 145 D HA 0.102 4.739 4.640 -0.004 0.000 0.230 145 D C -0.222 176.073 176.300 -0.009 0.000 1.097 145 D CA -0.737 53.264 54.000 0.002 0.000 0.861 145 D CB 1.597 42.396 40.800 -0.001 0.000 1.114 145 D HN -0.043 8.779 8.370 0.029 -0.434 0.500 146 G N -0.962 107.838 108.800 -0.000 0.000 2.260 146 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.179 146 G HA3 -0.234 3.718 3.960 -0.014 0.000 0.179 146 G C -1.857 173.040 174.900 -0.005 0.000 1.002 146 G CA -0.015 45.080 45.100 -0.008 0.000 0.677 146 G HN 0.302 8.980 8.290 0.010 -0.381 0.486 147 R N -2.955 117.554 120.500 0.015 0.000 3.278 147 R HA 0.358 4.692 4.340 -0.009 0.000 0.256 147 R C -2.698 173.638 176.300 0.061 0.000 1.230 147 R CA -1.326 54.793 56.100 0.031 0.000 1.006 147 R CB 2.526 32.873 30.300 0.079 0.000 1.440 147 R HN -0.715 7.514 8.270 0.025 0.056 0.449 148 I N -0.658 119.968 120.570 0.093 0.000 2.603 148 I HA 0.271 4.508 4.170 0.111 0.000 0.300 148 I C -1.372 174.928 176.117 0.305 0.000 1.017 148 I CA -2.566 58.804 61.300 0.118 0.000 1.098 148 I CB 1.732 39.719 38.000 -0.023 0.000 1.279 148 I HN 0.491 8.661 8.210 0.091 0.094 0.437 149 D N 2.402 123.009 120.400 0.345 0.000 2.525 149 D HA 0.293 5.145 4.640 0.353 0.000 0.249 149 D C 0.069 176.672 176.300 0.506 0.000 1.072 149 D CA -1.185 53.059 54.000 0.406 0.000 1.067 149 D CB 2.773 43.799 40.800 0.376 0.000 1.282 149 D HN -0.052 8.485 8.370 0.278 0.000 0.587 150 Y N -0.019 120.391 120.300 0.183 0.000 2.439 150 Y HA -0.328 4.393 4.550 0.285 0.000 0.292 150 Y C 0.998 177.011 175.900 0.189 0.000 1.130 150 Y CA 3.373 61.530 58.100 0.095 0.000 1.254 150 Y CB 0.545 38.844 38.460 -0.268 0.000 1.000 150 Y HN 0.344 8.775 8.280 0.252 0.000 0.554 151 D N -1.706 118.831 120.400 0.227 0.000 2.137 151 D HA -0.178 4.533 4.640 0.118 0.000 0.202 151 D C 1.998 178.375 176.300 0.129 0.000 0.970 151 D CA 3.395 57.484 54.000 0.149 0.000 0.837 151 D CB -0.428 40.461 40.800 0.148 0.000 0.981 151 D HN 0.102 8.602 8.370 0.267 0.031 0.475 152 E N -0.507 119.803 120.200 0.184 0.000 2.112 152 E HA -0.213 4.227 4.350 0.150 0.000 0.190 152 E C 2.168 178.897 176.600 0.215 0.000 0.979 152 E CA 2.661 59.174 56.400 0.189 0.000 0.814 152 E CB -0.142 29.677 29.700 0.198 0.000 0.762 152 E HN 0.082 8.573 8.360 0.219 0.000 0.460 153 F N 0.528 120.532 119.950 0.090 0.000 2.333 153 F HA -0.264 4.284 4.527 0.035 0.000 0.300 153 F C 1.141 176.951 175.800 0.017 0.000 1.083 153 F CA 3.103 61.133 58.000 0.049 0.000 1.395 153 F CB 0.275 39.323 39.000 0.081 0.000 1.056 153 F HN 0.190 8.613 8.300 0.387 0.109 0.529 154 L N -1.666 119.633 121.223 0.126 0.000 2.007 154 L HA -0.406 3.951 4.340 0.027 0.000 0.205 154 L C 0.981 177.846 176.870 -0.008 0.000 1.073 154 L CA 2.865 57.701 54.840 -0.006 0.000 0.744 154 L CB 0.058 42.048 42.059 -0.116 0.000 0.898 154 L HN -0.686 7.471 8.230 0.117 0.143 0.435 155 E N -2.292 117.905 120.200 -0.005 0.000 2.153 155 E HA -0.330 3.986 4.350 -0.056 0.000 0.194 155 E C 2.765 179.302 176.600 -0.105 0.000 0.988 155 E CA 2.474 58.841 56.400 -0.055 0.000 0.811 155 E CB -0.421 29.239 29.700 -0.067 0.000 0.746 155 E HN -0.749 7.623 8.360 0.020 0.000 0.466 156 F N -0.606 119.254 119.950 -0.150 0.000 2.416 156 F HA -0.103 4.337 4.527 -0.146 0.000 0.296 156 F C 0.475 176.103 175.800 -0.287 0.000 1.099 156 F CA 2.041 59.914 58.000 -0.211 0.000 1.427 156 F CB 1.089 39.931 39.000 -0.264 0.000 1.079 156 F HN -0.202 8.132 8.300 0.090 0.020 0.536 157 M N -1.237 118.274 119.600 -0.150 0.000 3.003 157 M HA 0.213 4.626 4.480 -0.111 0.000 0.221 157 M C -1.612 174.674 176.300 -0.023 0.000 1.126 157 M CA -1.837 53.345 55.300 -0.197 0.000 0.778 157 M CB -0.029 32.184 32.600 -0.644 0.000 1.380 157 M HN -0.552 7.451 8.290 -0.140 0.203 0.508 158 K N 0.744 121.135 120.400 -0.014 0.000 2.449 158 K HA 0.062 4.427 4.320 0.022 -0.032 0.237 158 K C 0.075 176.690 176.600 0.026 0.000 1.265 158 K CA -0.451 55.841 56.287 0.008 0.000 1.193 158 K CB -2.674 29.817 32.500 -0.014 0.000 1.515 158 K HN -0.227 8.004 8.250 -0.032 0.000 0.259 159 G N 1.305 110.139 108.800 0.056 0.000 2.368 159 G HA2 -0.338 3.672 3.960 0.084 0.000 0.290 159 G HA3 -0.338 3.651 3.960 0.048 0.000 0.290 159 G C -1.836 173.090 174.900 0.043 0.000 1.098 159 G CA 0.276 45.412 45.100 0.060 0.000 1.073 159 G HN 0.242 8.517 8.290 0.082 0.064 0.511 160 V N -4.347 115.595 119.914 0.046 0.000 2.409 160 V HA 0.285 4.419 4.120 0.023 0.000 0.290 160 V C -0.666 175.447 176.094 0.033 0.000 1.017 160 V CA -2.897 59.420 62.300 0.029 0.000 0.841 160 V CB 1.798 33.632 31.823 0.018 0.000 1.003 160 V HN -0.704 7.524 8.190 0.064 0.000 0.426 161 E N 0.000 120.213 120.200 0.021 0.000 0.000 161 E HA 0.000 4.360 4.350 0.016 0.000 0.000 161 E CA 0.000 56.403 56.400 0.004 0.000 0.000 161 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 161 E HN 0.000 8.371 8.360 0.019 0.000 0.000