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 1apj_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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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 1 S HA 0.000 4.458 4.470 -0.020 0.000 0.327 1 S C 0.000 174.562 174.600 -0.063 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 2055 D N 2.226 122.614 120.400 -0.020 0.000 2.882 2055 D HA -0.374 4.264 4.640 -0.003 0.000 0.229 2055 D C -0.733 175.569 176.300 0.004 0.000 1.167 2055 D CA 0.933 54.932 54.000 -0.001 0.000 0.759 2055 D CB -0.113 40.696 40.800 0.015 0.000 1.088 2055 D HN 0.659 9.015 8.370 -0.023 0.000 0.425 2056 L N -4.313 116.902 121.223 -0.014 0.000 4.191 2056 L HA -0.504 3.816 4.340 -0.033 0.000 0.480 2056 L C -0.718 176.166 176.870 0.023 0.000 1.095 2056 L CA 1.258 56.091 54.840 -0.012 0.000 0.747 2056 L CB -1.464 40.589 42.059 -0.011 0.000 1.700 2056 L HN -0.381 7.789 8.230 -0.028 0.043 0.835 2057 R N -0.739 119.795 120.500 0.057 0.000 2.316 2057 R HA -0.071 4.337 4.340 0.114 0.000 0.314 2057 R C -0.845 175.618 176.300 0.271 0.000 1.069 2057 R CA 0.000 56.199 56.100 0.164 0.000 0.959 2057 R CB 0.358 30.821 30.300 0.271 0.000 0.987 2057 R HN -0.695 7.582 8.270 0.024 0.008 0.446 2058 M N 5.933 125.654 119.600 0.202 0.000 2.018 2058 M HA 0.426 5.288 4.480 0.395 -0.145 0.311 2058 M C -1.273 175.071 176.300 0.073 0.000 0.928 2058 M CA -0.508 54.920 55.300 0.213 0.000 0.911 2058 M CB 0.740 33.377 32.600 0.061 0.000 1.447 2058 M HN 0.317 8.673 8.290 0.110 0.000 0.407 2059 S N 0.857 116.616 115.700 0.098 0.000 2.721 2059 S HA 0.329 4.475 4.470 -0.541 0.000 0.296 2059 S C -1.471 172.888 174.600 -0.402 0.000 1.093 2059 S CA -2.138 55.812 58.200 -0.417 0.000 0.959 2059 S CB 3.254 66.019 63.200 -0.725 0.000 1.301 2059 S HN -0.345 8.307 8.310 0.570 0.000 0.550 2060 Y N -0.742 119.425 120.300 -0.221 0.000 2.359 2060 Y HA -0.038 4.454 4.550 -0.097 0.000 0.334 2060 Y C -0.243 175.536 175.900 -0.201 0.000 1.058 2060 Y CA 0.484 58.470 58.100 -0.191 0.000 1.244 2060 Y CB 0.188 38.500 38.460 -0.246 0.000 1.187 2060 Y HN -0.028 7.926 8.280 -0.543 0.000 0.510 2061 c N 5.188 123.821 118.600 0.056 0.000 2.285 2061 c HA 0.214 4.979 4.570 0.325 0.000 0.335 2061 c C -1.292 172.792 174.090 -0.011 0.000 1.267 2061 c CA -1.308 55.118 56.329 0.161 0.000 1.762 2061 c CB -1.141 41.477 42.510 0.180 0.000 2.365 2061 c HN 0.970 9.258 8.230 0.096 0.000 0.527 2062 Y N 6.040 126.409 120.300 0.115 0.000 2.352 2062 Y HA 0.206 4.989 4.550 0.078 -0.185 0.326 2062 Y C 0.373 176.331 175.900 0.097 0.000 1.166 2062 Y CA -1.098 57.060 58.100 0.097 0.000 1.182 2062 Y CB 1.910 40.436 38.460 0.110 0.000 1.216 2062 Y HN 0.042 8.675 8.280 0.588 0.000 0.474 2063 A N 1.381 124.325 122.820 0.206 0.000 2.147 2063 A HA 0.069 4.465 4.320 0.127 0.000 0.211 2063 A C -0.946 176.735 177.584 0.161 0.000 1.160 2063 A CA 0.559 52.681 52.037 0.142 0.000 0.781 2063 A CB 1.052 20.103 19.000 0.084 0.000 0.842 2063 A HN 0.400 8.550 8.150 0.183 0.110 0.475 2064 K N -3.752 116.770 120.400 0.204 0.000 2.482 2064 K HA 0.324 4.744 4.320 0.167 0.000 0.251 2064 K C -2.441 174.298 176.600 0.232 0.000 0.936 2064 K CA -1.938 54.455 56.287 0.178 0.000 0.791 2064 K CB 2.542 35.109 32.500 0.112 0.000 1.213 2064 K HN -0.304 8.066 8.250 0.255 0.033 0.428 2065 F N 4.417 124.395 119.950 0.046 0.000 2.427 2065 F HA 0.369 5.030 4.527 -0.018 -0.145 0.348 2065 F C -0.573 175.229 175.800 0.003 0.000 1.125 2065 F CA -1.961 56.045 58.000 0.010 0.000 0.989 2065 F CB 2.941 41.951 39.000 0.017 0.000 1.165 2065 F HN 0.107 8.818 8.300 0.269 -0.249 0.442 2066 E N 9.645 129.487 120.200 -0.597 0.000 2.325 2066 E HA 0.048 4.229 4.350 -0.282 0.000 0.295 2066 E C 0.308 176.482 176.600 -0.709 0.000 1.461 2066 E CA -2.368 53.745 56.400 -0.477 0.000 1.698 2066 E CB -1.693 27.837 29.700 -0.284 0.000 1.496 2066 E HN 0.032 7.950 8.360 -0.549 0.113 0.474 2067 G N -1.039 107.202 108.800 -0.931 0.000 2.468 2067 G HA2 -0.267 3.543 3.960 -0.252 0.000 0.311 2067 G HA3 -0.267 3.571 3.960 -0.205 0.000 0.311 2067 G C -0.356 174.254 174.900 -0.483 0.000 0.942 2067 G CA 1.048 45.822 45.100 -0.543 0.000 0.893 2067 G HN -0.499 7.221 8.290 -0.822 0.077 0.513 2068 G N -3.713 104.592 108.800 -0.824 0.000 4.187 2068 G HA2 -0.071 3.816 3.960 -0.121 0.000 0.174 2068 G HA3 -0.071 3.743 3.960 -0.243 0.000 0.174 2068 G C -1.474 173.255 174.900 -0.284 0.000 0.947 2068 G CA 0.248 45.152 45.100 -0.327 0.000 0.940 2068 G HN -0.069 7.194 8.290 -1.646 0.039 0.410 2069 K N -2.196 117.924 120.400 -0.468 0.000 2.054 2069 K HA 0.303 4.562 4.320 -0.102 0.000 0.248 2069 K C -2.505 173.968 176.600 -0.211 0.000 1.019 2069 K CA -1.427 54.721 56.287 -0.231 0.000 0.855 2069 K CB 1.830 34.235 32.500 -0.159 0.000 1.473 2069 K HN -0.955 6.766 8.250 -0.698 0.110 0.483 2070 c N -2.095 116.431 118.600 -0.124 0.000 3.318 2070 c HA 0.847 5.639 4.570 0.061 -0.185 0.322 2070 c C -1.716 172.413 174.090 0.065 0.000 1.398 2070 c CA -0.863 55.433 56.329 -0.054 0.000 1.339 2070 c CB 3.291 45.543 42.510 -0.431 0.000 1.668 2070 c HN 0.267 8.419 8.230 -0.129 0.000 0.462 2071 S N -0.364 115.493 115.700 0.261 0.000 2.587 2071 S HA 0.227 4.874 4.470 0.294 0.000 0.269 2071 S C -2.044 172.718 174.600 0.269 0.000 1.154 2071 S CA -0.082 58.277 58.200 0.264 0.000 0.824 2071 S CB 1.852 65.121 63.200 0.115 0.000 1.118 2071 S HN 0.683 9.174 8.310 0.302 0.000 0.462 2072 S N 0.028 115.812 115.700 0.140 0.000 3.978 2072 S HA -0.148 4.331 4.470 0.016 0.000 0.402 2072 S C -2.306 172.266 174.600 -0.048 0.000 0.927 2072 S CA -0.294 57.936 58.200 0.050 0.000 1.197 2072 S CB -0.645 62.596 63.200 0.068 0.000 0.855 2072 S HN 0.228 8.607 8.310 0.116 0.000 0.524 2073 P HA 0.372 4.588 4.420 -0.712 -0.224 0.293 2073 P C -0.614 176.530 177.300 -0.259 0.000 1.300 2073 P CA -0.988 61.776 63.100 -0.559 0.000 0.792 2073 P CB 0.791 31.921 31.700 -0.950 0.000 0.925 2074 K N 4.619 124.927 120.400 -0.153 0.000 2.436 2074 K HA -0.035 4.273 4.320 -0.019 0.000 0.282 2074 K C 1.383 178.015 176.600 0.055 0.000 1.044 2074 K CA -1.723 54.558 56.287 -0.011 0.000 1.028 2074 K CB -0.903 31.624 32.500 0.045 0.000 0.919 2074 K HN -0.018 8.122 8.250 -0.184 0.000 0.474 2075 S N 2.795 118.515 115.700 0.035 0.000 2.381 2075 S HA -0.398 4.062 4.470 -0.017 0.000 0.230 2075 S C 0.088 174.783 174.600 0.158 0.000 1.052 2075 S CA 2.870 61.098 58.200 0.047 0.000 1.068 2075 S CB 0.152 63.371 63.200 0.033 0.000 0.918 2075 S HN 0.317 8.637 8.310 0.016 0.000 0.448 2076 R N -1.895 118.705 120.500 0.167 0.000 2.546 2076 R HA 0.112 4.523 4.340 0.119 0.000 0.266 2076 R C -1.617 174.801 176.300 0.196 0.000 1.086 2076 R CA -0.713 55.470 56.100 0.139 0.000 1.160 2076 R CB 1.281 31.612 30.300 0.051 0.000 1.138 2076 R HN -0.209 8.153 8.270 0.159 0.003 0.567 2077 N N 0.016 118.723 118.700 0.012 0.000 2.384 2077 N HA 0.468 5.410 4.740 0.207 -0.077 0.301 2077 N C -1.439 174.040 175.510 -0.052 0.000 1.133 2077 N CA -0.799 52.266 53.050 0.026 0.000 0.853 2077 N CB 2.492 40.829 38.487 -0.250 0.000 1.241 2077 N HN 0.022 8.356 8.380 -0.078 0.000 0.502 2078 H N -1.900 117.234 119.070 0.108 0.000 2.949 2078 H HA 0.380 4.977 4.556 0.068 0.000 0.356 2078 H C -0.999 174.461 175.328 0.219 0.000 1.212 2078 H CA -1.098 55.023 56.048 0.122 0.000 1.136 2078 H CB 4.914 34.734 29.762 0.096 0.000 1.869 2078 H HN 0.465 9.007 8.280 0.436 0.000 0.556 2079 S N -0.181 115.634 115.700 0.191 0.000 2.572 2079 S HA 0.309 5.157 4.470 0.103 -0.316 0.279 2079 S C 1.262 175.672 174.600 -0.317 0.000 1.341 2079 S CA 0.500 58.703 58.200 0.005 0.000 1.043 2079 S CB 0.705 63.851 63.200 -0.089 0.000 0.887 2079 S HN 0.293 8.842 8.310 0.151 -0.148 0.516 2080 K N 4.655 124.376 120.400 -1.132 0.000 2.218 2080 K HA -0.448 1.884 4.320 -3.312 0.000 0.205 2080 K C 1.791 177.867 176.600 -0.874 0.000 1.046 2080 K CA 3.588 58.554 56.287 -2.201 0.000 0.933 2080 K CB -0.559 30.202 32.500 -2.898 0.000 0.728 2080 K HN -0.179 7.482 8.250 -0.982 0.000 0.454 2081 Q N -1.861 117.601 119.800 -0.565 0.000 2.020 2081 Q HA -0.325 3.781 4.340 -0.390 0.000 0.198 2081 Q C 1.788 177.627 176.000 -0.269 0.000 0.974 2081 Q CA 3.639 59.217 55.803 -0.376 0.000 0.829 2081 Q CB -0.748 27.803 28.738 -0.311 0.000 0.894 2081 Q HN 0.116 8.020 8.270 -0.545 0.039 0.433 2082 E N -1.750 118.341 120.200 -0.182 0.000 2.333 2082 E HA -0.296 4.002 4.350 -0.086 0.000 0.198 2082 E C 1.297 177.854 176.600 -0.071 0.000 1.007 2082 E CA 2.809 59.164 56.400 -0.075 0.000 0.845 2082 E CB -0.398 29.331 29.700 0.048 0.000 0.766 2082 E HN -0.020 8.157 8.360 -0.187 0.071 0.507 2083 c N -1.830 116.717 118.600 -0.089 0.000 2.543 2083 c HA -0.133 4.431 4.570 -0.010 0.000 0.281 2083 c C 1.696 175.772 174.090 -0.023 0.000 1.276 2083 c CA 2.013 58.340 56.329 -0.003 0.000 1.700 2083 c CB -1.140 41.475 42.510 0.176 0.000 2.093 2083 c HN -0.149 7.793 8.230 -0.183 0.178 0.488 2084 c N -1.812 116.741 118.600 -0.078 0.000 2.697 2084 c HA 0.013 4.594 4.570 0.018 0.000 0.267 2084 c C 0.258 174.285 174.090 -0.104 0.000 1.278 2084 c CA 0.345 56.644 56.329 -0.050 0.000 1.708 2084 c CB -2.406 40.072 42.510 -0.053 0.000 1.860 2084 c HN -0.495 7.641 8.230 -0.156 0.000 0.589 2085 c N 0.346 118.847 118.600 -0.164 0.000 2.508 2085 c HA 0.185 4.598 4.570 -0.261 0.000 0.303 2085 c C 1.368 175.409 174.090 -0.082 0.000 1.496 2085 c CA 1.377 57.584 56.329 -0.203 0.000 2.041 2085 c CB 0.839 43.175 42.510 -0.291 0.000 2.011 2085 c HN -0.050 8.023 8.230 -0.156 0.064 0.655 2086 A N -0.659 122.118 122.820 -0.072 0.000 2.030 2086 A HA 0.085 4.399 4.320 -0.010 0.000 0.215 2086 A C 0.882 178.452 177.584 -0.023 0.000 1.164 2086 A CA 2.609 54.629 52.037 -0.029 0.000 0.697 2086 A CB -0.169 18.821 19.000 -0.017 0.000 0.827 2086 A HN -0.172 7.920 8.150 -0.096 0.000 0.457 2087 L N -4.770 116.426 121.223 -0.044 0.000 2.556 2087 L HA -0.003 4.310 4.340 -0.044 0.000 0.226 2087 L C -1.149 175.720 176.870 -0.002 0.000 1.089 2087 L CA -0.742 54.069 54.840 -0.048 0.000 0.864 2087 L CB 0.726 42.715 42.059 -0.115 0.000 1.067 2087 L HN -0.645 7.551 8.230 -0.057 0.000 0.477 2088 K N -2.985 117.424 120.400 0.015 0.000 4.462 2088 K HA -0.398 4.024 4.320 0.068 -0.061 0.278 2088 K C 0.070 176.710 176.600 0.067 0.000 0.789 2088 K CA 0.544 56.867 56.287 0.060 0.000 0.765 2088 K CB -2.485 30.068 32.500 0.088 0.000 1.839 2088 K HN -0.382 7.890 8.250 -0.008 -0.027 0.418 2089 G N 0.687 109.533 108.800 0.077 0.000 3.022 2089 G HA2 0.191 4.203 3.960 0.086 0.000 0.157 2089 G HA3 0.191 4.388 3.960 0.116 -0.167 0.157 2089 G C -0.901 174.073 174.900 0.123 0.000 1.468 2089 G CA 0.143 45.303 45.100 0.100 0.000 1.058 2089 G HN -0.488 7.845 8.290 0.072 0.000 0.581 2090 E N -1.782 118.514 120.200 0.160 0.000 2.414 2090 E HA 0.249 4.686 4.350 0.145 0.000 0.208 2090 E C -0.858 175.824 176.600 0.137 0.000 0.820 2090 E CA 0.288 56.792 56.400 0.175 0.000 1.143 2090 E CB 3.394 33.233 29.700 0.231 0.000 1.150 2090 E HN -0.083 8.390 8.360 0.189 0.000 0.540 2091 G N -2.761 106.142 108.800 0.172 0.000 2.708 2091 G HA2 0.428 4.588 3.960 -0.060 0.000 0.289 2091 G HA3 0.428 4.387 3.960 -0.001 0.000 0.289 2091 G C -3.343 171.733 174.900 0.293 0.000 1.416 2091 G CA -0.367 44.780 45.100 0.078 0.000 0.829 2091 G HN -0.511 7.925 8.290 0.243 0.000 0.480 2092 W N 0.174 121.503 121.300 0.050 0.000 3.062 2092 W HA 0.201 5.004 4.660 0.240 0.000 0.336 2092 W C -1.735 174.872 176.519 0.148 0.000 1.224 2092 W CA 0.036 57.462 57.345 0.134 0.000 1.159 2092 W CB 3.565 33.049 29.460 0.041 0.000 1.454 2092 W HN -0.139 8.234 8.180 0.173 -0.089 0.569 2093 G N 3.576 111.534 108.800 -1.402 0.000 2.755 2093 G HA2 -0.501 2.407 3.960 -1.753 0.000 0.686 2093 G HA3 -0.501 2.629 3.960 -1.382 0.000 0.686 2093 G C -0.741 173.982 174.900 -0.296 0.000 1.427 2093 G CA -0.285 43.999 45.100 -1.361 0.000 0.873 2093 G HN -0.370 6.766 8.290 -1.923 0.000 0.580 2094 D N -0.452 119.852 120.400 -0.161 0.000 2.116 2094 D HA -0.267 4.662 4.640 0.480 0.000 0.193 2094 D C -0.066 176.260 176.300 0.045 0.000 0.998 2094 D CA 2.840 56.945 54.000 0.174 0.000 0.836 2094 D CB -0.683 40.212 40.800 0.158 0.000 0.951 2094 D HN 0.214 8.374 8.370 -0.350 0.000 0.449 2095 P HA 0.049 4.430 4.420 -0.064 0.000 0.219 2095 P C -0.821 176.408 177.300 -0.118 0.000 1.832 2095 P CA -1.979 61.074 63.100 -0.078 0.000 1.014 2095 P CB -1.414 30.254 31.700 -0.053 0.000 1.939 2096 c N 3.019 121.493 118.600 -0.211 0.000 1.898 2096 c HA -0.357 4.337 4.570 -0.161 -0.220 0.408 2096 c C 0.213 174.198 174.090 -0.174 0.000 1.543 2096 c CA 1.142 57.329 56.329 -0.236 0.000 1.487 2096 c CB -0.673 41.570 42.510 -0.445 0.000 2.688 2096 c HN -0.076 7.924 8.230 -0.287 0.057 0.577 2097 E N 6.666 126.764 120.200 -0.170 0.000 2.191 2097 E HA 0.131 4.295 4.350 -0.310 0.000 0.263 2097 E C -0.984 175.369 176.600 -0.412 0.000 0.881 2097 E CA -2.245 54.014 56.400 -0.236 0.000 0.757 2097 E CB 1.957 31.655 29.700 -0.003 0.000 1.147 2097 E HN 0.155 8.472 8.360 -0.053 0.011 0.414 2098 L N 4.886 125.598 121.223 -0.852 0.000 2.700 2098 L HA -0.287 3.695 4.340 -0.887 -0.174 0.276 2098 L C 0.096 176.822 176.870 -0.241 0.000 1.200 2098 L CA 0.822 55.217 54.840 -0.741 0.000 0.951 2098 L CB -0.846 40.853 42.059 -0.600 0.000 1.226 2098 L HN 0.412 8.033 8.230 -1.016 0.000 0.489 2099 c N 8.448 126.979 118.600 -0.115 0.000 2.605 2099 c HA 0.135 4.688 4.570 -0.029 0.000 0.404 2099 c C -1.430 172.672 174.090 0.020 0.000 1.284 2099 c CA -1.239 55.079 56.329 -0.019 0.000 2.199 2099 c CB -0.307 42.220 42.510 0.028 0.000 2.647 2099 c HN 0.101 8.153 8.230 -0.119 0.107 0.604 2100 P HA 0.085 4.547 4.420 0.070 0.000 0.276 2100 P C -1.565 175.865 177.300 0.217 0.000 1.261 2100 P CA -0.442 62.719 63.100 0.101 0.000 0.800 2100 P CB 0.695 32.452 31.700 0.095 0.000 1.066 2101 T N -3.309 111.349 114.554 0.173 0.000 2.907 2101 T HA 0.258 4.746 4.350 0.229 0.000 0.292 2101 T C -0.588 173.980 174.700 -0.220 0.000 1.043 2101 T CA -2.123 60.016 62.100 0.065 0.000 1.003 2101 T CB 2.894 71.746 68.868 -0.027 0.000 1.084 2101 T HN -0.004 8.302 8.240 0.110 0.000 0.483 2102 E N 2.692 122.237 120.200 -1.091 0.000 2.390 2102 E HA 0.081 4.027 4.350 -0.769 -0.057 0.261 2102 E C -1.376 174.955 176.600 -0.449 0.000 1.076 2102 E CA -1.683 54.005 56.400 -1.187 0.000 0.905 2102 E CB -0.316 28.234 29.700 -1.918 0.000 0.984 2102 E HN 0.324 7.898 8.360 -1.309 0.000 0.427 2103 P HA 0.189 4.486 4.420 -0.205 0.000 0.249 2103 P C -1.698 175.597 177.300 -0.008 0.000 1.583 2103 P CA -0.947 62.066 63.100 -0.144 0.000 0.988 2103 P CB -0.417 31.241 31.700 -0.070 0.000 1.530 2104 D N 1.365 121.762 120.400 -0.006 0.000 2.629 2104 D HA -0.310 4.347 4.640 0.028 0.000 0.228 2104 D C 0.998 177.365 176.300 0.112 0.000 1.127 2104 D CA 0.523 54.558 54.000 0.059 0.000 0.855 2104 D CB 1.660 42.503 40.800 0.071 0.000 1.180 2104 D HN -0.496 7.627 8.370 -0.091 0.192 0.484 2105 E N 6.013 126.252 120.200 0.064 0.000 2.130 2105 E HA -0.431 3.953 4.350 0.056 0.000 0.196 2105 E C 1.241 177.870 176.600 0.047 0.000 0.998 2105 E CA 3.289 59.720 56.400 0.051 0.000 0.806 2105 E CB 0.046 29.761 29.700 0.025 0.000 0.738 2105 E HN 0.605 8.991 8.360 0.043 0.000 0.459 2106 A N -2.345 120.505 122.820 0.049 0.000 1.873 2106 A HA -0.251 4.059 4.320 -0.016 0.000 0.215 2106 A C 1.398 178.993 177.584 0.018 0.000 1.186 2106 A CA 2.644 54.692 52.037 0.018 0.000 0.616 2106 A CB -0.921 18.089 19.000 0.018 0.000 0.823 2106 A HN -0.684 7.683 8.150 0.054 -0.184 0.442 2107 F N 0.326 120.246 119.950 -0.051 0.000 2.027 2107 F HA -0.467 4.022 4.527 -0.063 0.000 0.297 2107 F C 1.815 177.570 175.800 -0.075 0.000 1.129 2107 F CA 3.357 61.322 58.000 -0.058 0.000 1.195 2107 F CB -0.048 38.928 39.000 -0.041 0.000 0.960 2107 F HN -0.245 8.112 8.300 0.225 0.078 0.485 2108 R N -1.499 119.023 120.500 0.036 0.000 2.152 2108 R HA -0.323 4.038 4.340 -0.289 -0.194 0.232 2108 R C 1.763 177.950 176.300 -0.188 0.000 1.117 2108 R CA 1.819 57.855 56.100 -0.105 0.000 0.981 2108 R CB -1.168 29.179 30.300 0.080 0.000 0.870 2108 R HN -0.456 8.008 8.270 0.324 0.000 0.451 2109 Q N -2.419 117.300 119.800 -0.135 0.000 2.308 2109 Q HA -0.240 4.036 4.340 -0.107 0.000 0.209 2109 Q C 1.160 177.033 176.000 -0.210 0.000 0.985 2109 Q CA 2.561 58.282 55.803 -0.137 0.000 0.881 2109 Q CB 0.004 28.683 28.738 -0.099 0.000 0.917 2109 Q HN -0.442 7.624 8.270 -0.074 0.160 0.443 2110 I N -10.110 110.277 120.570 -0.305 0.000 3.790 2110 I HA 0.157 4.390 4.170 -0.299 -0.242 0.305 2110 I C -0.262 175.603 176.117 -0.420 0.000 1.253 2110 I CA -0.390 60.699 61.300 -0.352 0.000 1.355 2110 I CB 1.812 39.585 38.000 -0.379 0.000 1.137 2110 I HN -0.630 7.206 8.210 -0.350 0.164 0.435 2111 c N 2.316 120.605 118.600 -0.518 0.000 2.409 2111 c HA 0.448 4.687 4.570 -0.552 0.000 0.297 2111 c C -1.549 172.284 174.090 -0.428 0.000 1.083 2111 c CA -3.135 52.869 56.329 -0.542 0.000 1.515 2111 c CB -1.924 40.203 42.510 -0.639 0.000 1.869 2111 c HN -0.489 7.301 8.230 -0.553 0.108 0.413 2112 P HA -0.120 4.220 4.420 -0.133 0.000 0.216 2112 P C 0.015 177.281 177.300 -0.056 0.000 1.153 2112 P CA 1.821 64.763 63.100 -0.263 0.000 0.848 2112 P CB 0.492 32.055 31.700 -0.228 0.000 0.787 2113 Y N -3.158 117.129 120.300 -0.021 0.000 2.347 2113 Y HA 0.060 4.617 4.550 0.012 0.000 0.294 2113 Y C 0.476 176.397 175.900 0.035 0.000 1.117 2113 Y CA -0.171 57.932 58.100 0.005 0.000 1.184 2113 Y CB 0.050 38.509 38.460 -0.002 0.000 1.047 2113 Y HN -0.057 7.483 8.280 -1.234 0.000 0.546 2114 G N -2.392 106.427 108.800 0.032 0.000 2.359 2114 G HA2 -0.217 3.845 3.960 0.170 0.000 0.303 2114 G HA3 -0.217 3.849 3.960 0.177 0.000 0.303 2114 G C -1.494 173.436 174.900 0.050 0.000 1.293 2114 G CA -0.498 44.668 45.100 0.111 0.000 0.964 2114 G HN -0.651 7.524 8.290 -0.191 0.000 0.531 2115 S N 2.031 117.828 115.700 0.162 0.000 2.870 2115 S HA -0.186 4.462 4.470 0.030 -0.160 0.334 2115 S C -0.216 174.426 174.600 0.069 0.000 1.115 2115 S CA 1.078 59.342 58.200 0.107 0.000 1.570 2115 S CB -1.634 61.672 63.200 0.176 0.000 1.405 2115 S HN 0.167 8.657 8.310 0.300 0.000 0.605 2116 G N 2.853 111.673 108.800 0.034 0.000 3.178 2116 G HA2 -0.021 3.972 3.960 0.055 0.000 0.134 2116 G HA3 -0.021 4.001 3.960 0.103 0.000 0.134 2116 G C -1.361 173.575 174.900 0.061 0.000 1.143 2116 G CA -0.004 45.135 45.100 0.065 0.000 1.487 2116 G HN -0.144 8.128 8.290 -0.023 0.005 0.711 2117 I N 0.026 120.686 120.570 0.151 0.000 4.869 2117 I HA -0.497 3.926 4.170 0.422 0.000 0.040 2117 I C -0.289 175.894 176.117 0.111 0.000 0.634 2117 I CA 2.917 64.327 61.300 0.183 0.000 0.364 2117 I CB -0.322 37.668 38.000 -0.018 0.000 0.410 2117 I HN 0.012 8.374 8.210 0.254 0.000 0.151 2118 I N -6.140 114.462 120.570 0.054 0.000 2.998 2118 I HA 0.321 4.524 4.170 0.055 0.000 0.338 2118 I C -1.323 174.820 176.117 0.044 0.000 1.413 2118 I CA -1.605 59.725 61.300 0.050 0.000 0.880 2118 I CB 0.261 38.288 38.000 0.045 0.000 2.051 2118 I HN -0.318 7.899 8.210 0.021 0.006 0.561 2119 V N 3.258 123.197 119.914 0.040 0.000 2.703 2119 V HA -0.243 3.890 4.120 0.023 0.000 0.300 2119 V C 0.473 176.591 176.094 0.040 0.000 1.063 2119 V CA 0.954 63.274 62.300 0.033 0.000 1.240 2119 V CB 0.523 32.367 31.823 0.034 0.000 0.845 2119 V HN -0.379 7.839 8.190 0.047 0.000 0.476 2120 G N 7.322 116.144 108.800 0.036 0.000 2.905 2120 G HA2 -0.270 3.750 3.960 0.100 0.000 0.331 2120 G HA3 -0.270 3.705 3.960 0.026 0.000 0.331 2120 G C -1.260 173.679 174.900 0.065 0.000 0.230 2120 G CA -0.203 44.931 45.100 0.056 0.000 1.220 2120 G HN 0.079 8.380 8.290 0.018 0.000 0.296 2121 P HA -0.081 4.366 4.420 0.045 0.000 0.268 2121 P C 0.129 177.463 177.300 0.057 0.000 1.204 2121 P CA 0.090 63.224 63.100 0.057 0.000 0.768 2121 P CB 0.186 31.917 31.700 0.051 0.000 0.842 2122 D N 0.632 121.056 120.400 0.041 0.000 2.845 2122 D HA -0.267 4.390 4.640 0.029 0.000 0.229 2122 D C -1.279 175.047 176.300 0.044 0.000 1.170 2122 D CA 1.604 55.626 54.000 0.036 0.000 0.717 2122 D CB -0.503 40.316 40.800 0.031 0.000 1.073 2122 D HN 0.199 8.590 8.370 0.035 0.000 0.424 2123 D N -0.901 119.528 120.400 0.049 0.000 2.788 2123 D HA 0.203 4.873 4.640 0.050 0.000 0.289 2123 D C -1.844 174.474 176.300 0.030 0.000 1.340 2123 D CA -0.031 53.999 54.000 0.049 0.000 0.831 2123 D CB 0.199 41.042 40.800 0.071 0.000 1.103 2123 D HN -0.456 7.897 8.370 0.047 0.045 0.476 2124 S N -1.345 114.370 115.700 0.026 0.000 2.708 2124 S HA -0.097 4.384 4.470 0.018 0.000 0.274 2124 S C -1.318 173.294 174.600 0.019 0.000 0.927 2124 S CA -0.120 58.093 58.200 0.020 0.000 1.002 2124 S CB 0.850 64.061 63.200 0.018 0.000 1.265 2124 S HN -0.651 7.606 8.310 0.028 0.070 0.457 2125 A N 0.000 122.830 122.820 0.017 0.000 2.254 2125 A HA 0.000 4.328 4.320 0.014 0.000 0.244 2125 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2125 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2125 A HN 0.000 8.160 8.150 0.016 0.000 0.486