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 3ncm_1_A DATA FIRST_RESID 1 DATA SEQUENCE YVMFKNAPTP QEFKEGEDAV IVcDVVSSLP PTIIWKHKGR DVILKKDVRF DATA SEQUENCE IVLSNNYLQI RGIKKTDEGT YRcEGRILAR GEINFKDIQV IV 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 1 Y HA 0.000 4.569 4.550 0.031 0.000 0.201 1 Y C 0.000 175.925 175.900 0.041 0.000 1.272 1 Y CA 0.000 58.118 58.100 0.031 0.000 1.940 1 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 2 V N 0.533 120.625 119.914 0.296 0.000 2.559 2 V HA 0.207 4.462 4.120 0.055 -0.101 0.289 2 V C -1.314 174.990 176.094 0.350 0.000 1.036 2 V CA -0.370 62.054 62.300 0.206 0.000 0.887 2 V CB 2.047 33.984 31.823 0.190 0.000 1.022 2 V HN 0.029 8.466 8.190 0.412 0.000 0.442 3 M N 5.972 125.772 119.600 0.334 0.000 2.114 3 M HA 0.250 4.925 4.480 0.325 0.000 0.332 3 M C -1.068 175.397 176.300 0.275 0.000 1.014 3 M CA -1.501 53.991 55.300 0.320 0.000 0.956 3 M CB 1.722 34.493 32.600 0.284 0.000 1.551 3 M HN -0.232 8.084 8.290 0.250 0.124 0.427 4 F N 6.176 126.147 119.950 0.034 0.000 2.471 4 F HA -0.006 4.642 4.527 0.018 -0.111 0.365 4 F C 0.255 176.073 175.800 0.030 0.000 1.095 4 F CA 0.202 58.212 58.000 0.016 0.000 1.174 4 F CB -0.457 38.531 39.000 -0.019 0.000 1.105 4 F HN 0.614 9.301 8.300 0.645 0.000 0.535 5 K N 2.877 123.346 120.400 0.115 0.000 2.400 5 K HA 0.180 4.571 4.320 0.117 0.000 0.246 5 K C -1.728 174.933 176.600 0.101 0.000 0.995 5 K CA -2.328 54.024 56.287 0.108 0.000 0.840 5 K CB 2.463 35.021 32.500 0.095 0.000 1.293 5 K HN 0.600 8.739 8.250 0.020 0.123 0.445 6 N N -0.776 117.986 118.700 0.103 0.000 2.676 6 N HA -0.435 4.362 4.740 0.096 0.000 0.290 6 N C -2.015 173.546 175.510 0.085 0.000 1.109 6 N CA 0.823 53.941 53.050 0.113 0.000 0.779 6 N CB -0.300 38.286 38.487 0.165 0.000 0.947 6 N HN 0.367 8.804 8.380 0.095 0.000 0.566 7 A N 1.234 124.093 122.820 0.064 0.000 3.156 7 A HA 0.373 4.855 4.320 -0.018 -0.173 0.311 7 A C -2.760 174.854 177.584 0.051 0.000 1.129 7 A CA -2.437 49.621 52.037 0.034 0.000 0.809 7 A CB 1.277 20.311 19.000 0.058 0.000 1.257 7 A HN -0.038 8.156 8.150 0.074 0.000 0.491 8 P HA 0.073 4.518 4.420 0.042 0.000 0.263 8 P C -0.128 177.204 177.300 0.053 0.000 1.247 8 P CA -0.232 62.894 63.100 0.043 0.000 0.876 8 P CB -0.536 31.185 31.700 0.034 0.000 0.928 9 T N 2.029 116.617 114.554 0.057 0.000 2.555 9 T HA -0.234 4.169 4.350 0.089 0.000 0.264 9 T C -1.275 173.468 174.700 0.071 0.000 1.083 9 T CA 2.011 64.153 62.100 0.070 0.000 1.179 9 T CB -1.949 66.954 68.868 0.059 0.000 0.863 9 T HN -0.277 7.993 8.240 0.051 0.000 0.412 10 P HA 0.092 4.678 4.420 0.063 -0.129 0.271 10 P C -1.239 176.085 177.300 0.040 0.000 1.380 10 P CA -0.316 62.814 63.100 0.049 0.000 0.992 10 P CB -0.953 30.767 31.700 0.033 0.000 1.230 11 Q N 4.974 124.810 119.800 0.060 0.000 2.207 11 Q HA 0.193 4.528 4.340 -0.008 0.000 0.237 11 Q C -1.875 174.141 176.000 0.026 0.000 0.998 11 Q CA -2.265 53.562 55.803 0.039 0.000 0.951 11 Q CB 2.846 31.656 28.738 0.120 0.000 1.213 11 Q HN 0.813 9.021 8.270 0.084 0.112 0.499 12 E N -1.369 118.783 120.200 -0.079 0.000 2.343 12 E HA 0.752 5.383 4.350 0.058 -0.246 0.286 12 E C -2.084 174.344 176.600 -0.288 0.000 0.915 12 E CA -1.481 54.876 56.400 -0.071 0.000 0.784 12 E CB 2.326 31.976 29.700 -0.082 0.000 1.251 12 E HN -0.276 7.946 8.360 -0.229 0.000 0.407 13 F N 3.232 123.162 119.950 -0.034 0.000 2.746 13 F HA 0.294 4.799 4.527 -0.035 0.000 0.378 13 F C -1.157 174.625 175.800 -0.030 0.000 1.165 13 F CA -1.316 56.660 58.000 -0.040 0.000 1.089 13 F CB 4.878 43.837 39.000 -0.068 0.000 1.439 13 F HN 0.406 8.849 8.300 0.239 0.000 0.516 14 K N 0.233 120.753 120.400 0.200 0.000 2.138 14 K HA 0.215 4.573 4.320 0.064 0.000 0.263 14 K C -1.351 175.293 176.600 0.075 0.000 0.965 14 K CA -1.743 54.599 56.287 0.093 0.000 0.868 14 K CB 2.478 35.018 32.500 0.068 0.000 1.083 14 K HN 0.172 8.602 8.250 0.299 0.000 0.443 15 E N 5.023 125.252 120.200 0.048 0.000 2.415 15 E HA -0.372 4.155 4.350 0.033 -0.157 0.260 15 E C 0.841 177.453 176.600 0.020 0.000 1.016 15 E CA 1.666 58.085 56.400 0.033 0.000 0.924 15 E CB -0.026 29.691 29.700 0.028 0.000 0.961 15 E HN 0.393 8.779 8.360 0.043 0.000 0.459 16 G N 6.119 114.923 108.800 0.007 0.000 2.147 16 G HA2 -0.515 3.450 3.960 -0.011 0.000 0.244 16 G HA3 -0.515 3.446 3.960 0.002 0.000 0.244 16 G C -1.694 173.200 174.900 -0.010 0.000 1.005 16 G CA 0.173 45.271 45.100 -0.004 0.000 0.713 16 G HN 0.508 8.800 8.290 0.004 0.000 0.515 17 E N -1.041 119.153 120.200 -0.010 0.000 2.249 17 E HA 0.222 4.568 4.350 -0.006 0.000 0.263 17 E C -1.698 174.863 176.600 -0.066 0.000 0.950 17 E CA -2.667 53.729 56.400 -0.007 0.000 0.827 17 E CB 2.920 32.651 29.700 0.053 0.000 1.220 17 E HN -0.568 7.760 8.360 -0.005 0.029 0.411 18 D N 1.951 122.310 120.400 -0.068 0.000 2.402 18 D HA 0.004 4.702 4.640 -0.179 -0.165 0.235 18 D C -1.096 175.069 176.300 -0.226 0.000 1.226 18 D CA 0.855 54.770 54.000 -0.141 0.000 0.918 18 D CB -0.831 39.913 40.800 -0.092 0.000 1.043 18 D HN 0.199 8.552 8.370 -0.028 0.000 0.506 19 A N 4.669 127.221 122.820 -0.447 0.000 2.256 19 A HA 0.316 3.971 4.320 -1.109 0.000 0.318 19 A C -2.215 174.821 177.584 -0.913 0.000 1.103 19 A CA -1.601 49.815 52.037 -1.036 0.000 0.860 19 A CB 2.767 20.994 19.000 -1.289 0.000 1.182 19 A HN 0.562 8.465 8.150 -0.411 0.000 0.501 20 V N -1.871 117.378 119.914 -1.109 0.000 2.760 20 V HA 0.252 4.188 4.120 -0.513 -0.124 0.309 20 V C -1.196 174.628 176.094 -0.449 0.000 1.077 20 V CA -1.506 60.482 62.300 -0.520 0.000 0.910 20 V CB 3.735 35.490 31.823 -0.114 0.000 1.008 20 V HN -0.004 6.969 8.190 -2.030 0.000 0.424 21 I N 5.370 125.659 120.570 -0.468 0.000 2.304 21 I HA 0.027 4.300 4.170 -0.195 -0.221 0.291 21 I C 0.144 176.098 176.117 -0.272 0.000 1.018 21 I CA -0.829 60.257 61.300 -0.357 0.000 1.260 21 I CB 0.669 38.258 38.000 -0.685 0.000 1.390 21 I HN 0.084 7.903 8.210 -0.555 0.058 0.475 22 V N 9.507 129.283 119.914 -0.231 0.000 2.439 22 V HA -0.089 2.941 4.120 -1.817 0.000 0.271 22 V C -1.441 174.358 176.094 -0.491 0.000 1.040 22 V CA -0.124 61.768 62.300 -0.680 0.000 1.002 22 V CB -0.838 30.898 31.823 -0.144 0.000 1.000 22 V HN -0.033 8.286 8.190 -0.037 -0.151 0.477 23 c N 8.694 126.814 118.600 -0.800 0.000 3.277 23 c HA 0.084 4.573 4.570 -0.135 0.000 0.352 23 c C -2.110 171.899 174.090 -0.134 0.000 0.998 23 c CA -1.005 55.179 56.329 -0.242 0.000 1.303 23 c CB 0.514 42.988 42.510 -0.060 0.000 1.698 23 c HN 0.648 7.703 8.230 -1.958 0.000 0.574 24 D N 5.743 126.160 120.400 0.028 0.000 2.255 24 D HA 0.221 5.035 4.640 0.290 0.000 0.249 24 D C -1.417 174.841 176.300 -0.069 0.000 1.078 24 D CA 0.213 54.310 54.000 0.162 0.000 0.896 24 D CB 3.014 43.963 40.800 0.248 0.000 1.194 24 D HN -0.080 8.192 8.370 0.017 0.108 0.429 25 V N 3.190 123.034 119.914 -0.117 0.000 2.711 25 V HA 0.323 4.476 4.120 -0.267 -0.193 0.304 25 V C -0.249 175.770 176.094 -0.124 0.000 1.097 25 V CA -1.339 60.795 62.300 -0.276 0.000 0.906 25 V CB 3.497 34.954 31.823 -0.610 0.000 1.015 25 V HN 0.396 8.571 8.190 -0.026 0.000 0.427 26 V N 8.487 128.375 119.914 -0.043 0.000 2.162 26 V HA 0.105 4.193 4.120 -0.054 0.000 0.255 26 V C -0.583 175.418 176.094 -0.155 0.000 1.304 26 V CA -0.969 61.311 62.300 -0.032 0.000 1.198 26 V CB -2.630 29.274 31.823 0.136 0.000 1.333 26 V HN 1.077 9.142 8.190 0.006 0.129 0.493 27 S N 5.941 121.537 115.700 -0.174 0.000 2.614 27 S HA 0.326 4.859 4.470 -0.164 -0.161 0.265 27 S C 0.364 174.779 174.600 -0.308 0.000 1.303 27 S CA -0.156 57.927 58.200 -0.195 0.000 1.000 27 S CB 1.105 64.232 63.200 -0.120 0.000 0.935 27 S HN -0.446 7.746 8.310 -0.140 0.033 0.551 28 S N 2.153 117.680 115.700 -0.290 0.000 2.492 28 S HA -0.340 3.868 4.470 -0.438 0.000 0.234 28 S C -0.059 174.426 174.600 -0.191 0.000 1.050 28 S CA 3.161 61.193 58.200 -0.280 0.000 1.203 28 S CB 0.251 63.368 63.200 -0.139 0.000 1.161 28 S HN 0.325 8.512 8.310 -0.205 0.000 0.417 29 L N -4.427 116.729 121.223 -0.111 0.000 1.301 29 L HA 0.162 4.454 4.340 -0.080 0.000 0.088 29 L C -2.207 174.637 176.870 -0.045 0.000 1.466 29 L CA 0.658 55.454 54.840 -0.074 0.000 1.141 29 L CB -0.877 41.147 42.059 -0.059 0.000 2.338 29 L HN -0.467 7.707 8.230 -0.093 0.000 0.453 30 P HA 0.058 4.470 4.420 -0.014 0.000 0.214 30 P C -1.522 175.770 177.300 -0.015 0.000 1.162 30 P CA 1.306 64.396 63.100 -0.018 0.000 0.879 30 P CB -1.521 30.172 31.700 -0.013 0.000 0.786 31 P HA 0.194 4.613 4.420 -0.002 0.000 0.300 31 P C -1.073 176.219 177.300 -0.014 0.000 1.294 31 P CA -0.216 62.878 63.100 -0.011 0.000 0.757 31 P CB 0.912 32.605 31.700 -0.012 0.000 1.377 32 T N -3.985 110.563 114.554 -0.011 0.000 2.669 32 T HA 0.205 4.537 4.350 -0.030 0.000 0.302 32 T C -1.920 172.762 174.700 -0.030 0.000 1.659 32 T CA -1.447 60.645 62.100 -0.014 0.000 0.979 32 T CB 1.638 70.517 68.868 0.018 0.000 1.895 32 T HN -0.225 8.011 8.240 -0.006 0.000 0.466 33 I N 0.534 121.076 120.570 -0.046 0.000 2.793 33 I HA 0.429 4.704 4.170 -0.106 -0.169 0.313 33 I C -1.603 174.462 176.117 -0.086 0.000 0.998 33 I CA -2.061 59.166 61.300 -0.120 0.000 1.140 33 I CB 2.785 40.638 38.000 -0.246 0.000 1.327 33 I HN 0.173 8.374 8.210 -0.015 0.000 0.491 34 I N 3.782 124.271 120.570 -0.136 0.000 2.466 34 I HA 0.192 4.399 4.170 0.061 0.000 0.289 34 I C -1.507 174.547 176.117 -0.105 0.000 1.026 34 I CA -1.196 60.082 61.300 -0.037 0.000 1.078 34 I CB 2.930 40.932 38.000 0.003 0.000 1.249 34 I HN 0.014 8.061 8.210 -0.169 0.062 0.429 35 W N 7.250 128.612 121.300 0.103 0.000 2.342 35 W HA 0.148 5.041 4.660 0.173 -0.129 0.310 35 W C -1.195 175.384 176.519 0.099 0.000 1.128 35 W CA -0.204 57.233 57.345 0.154 0.000 1.322 35 W CB 0.609 30.204 29.460 0.225 0.000 1.251 35 W HN 0.552 8.966 8.180 0.389 0.000 0.439 36 K N 3.054 123.602 120.400 0.247 0.000 2.354 36 K HA 0.305 4.759 4.320 0.084 -0.084 0.238 36 K C -1.570 175.103 176.600 0.122 0.000 1.068 36 K CA -2.180 54.179 56.287 0.121 0.000 0.925 36 K CB 3.360 35.889 32.500 0.048 0.000 1.286 36 K HN 0.160 8.533 8.250 0.205 0.000 0.500 37 H N -1.981 117.034 119.070 -0.091 0.000 4.403 37 H HA -0.284 4.198 4.556 -0.124 0.000 0.255 37 H C -0.520 174.610 175.328 -0.330 0.000 0.565 37 H CA 1.332 57.285 56.048 -0.158 0.000 0.698 37 H CB 0.498 30.194 29.762 -0.109 0.000 1.053 37 H HN 0.314 8.594 8.280 0.000 0.000 0.299 38 K N 0.418 120.580 120.400 -0.395 0.000 3.077 38 K HA -0.309 3.879 4.320 -0.219 0.000 0.264 38 K C -1.137 175.297 176.600 -0.277 0.000 1.008 38 K CA 0.883 56.980 56.287 -0.317 0.000 0.740 38 K CB -0.937 31.239 32.500 -0.540 0.000 1.273 38 K HN 0.476 8.264 8.250 -0.770 0.000 0.477 39 G N -5.906 102.753 108.800 -0.235 0.000 3.509 39 G HA2 -0.161 3.691 3.960 -0.180 0.000 0.220 39 G HA3 -0.161 3.654 3.960 -0.243 0.000 0.220 39 G C -1.206 173.593 174.900 -0.168 0.000 0.951 39 G CA -0.263 44.715 45.100 -0.204 0.000 0.844 39 G HN -0.288 7.849 8.290 -0.255 0.000 0.568 40 R N -0.649 119.759 120.500 -0.152 0.000 2.532 40 R HA -0.313 3.968 4.340 -0.098 0.000 0.317 40 R C -1.372 174.885 176.300 -0.072 0.000 1.026 40 R CA 0.846 56.883 56.100 -0.106 0.000 0.846 40 R CB -1.281 28.955 30.300 -0.108 0.000 2.375 40 R HN -0.082 8.079 8.270 -0.181 0.000 0.497 41 D N -1.830 118.552 120.400 -0.030 0.000 3.620 41 D HA -0.334 4.452 4.640 0.051 -0.115 0.237 41 D C 1.498 177.788 176.300 -0.017 0.000 1.111 41 D CA 1.529 55.532 54.000 0.006 0.000 1.070 41 D CB -1.039 39.755 40.800 -0.009 0.000 0.891 41 D HN -0.037 8.324 8.370 -0.016 0.000 0.412 42 V N -2.687 117.232 119.914 0.009 0.000 2.515 42 V HA -0.222 3.760 4.120 -0.230 0.000 0.250 42 V C 0.680 176.757 176.094 -0.028 0.000 1.058 42 V CA 3.392 65.627 62.300 -0.108 0.000 1.064 42 V CB -0.208 31.541 31.823 -0.125 0.000 0.675 42 V HN 0.118 8.368 8.190 0.099 0.000 0.461 43 I N -2.685 117.930 120.570 0.076 0.000 2.657 43 I HA -0.299 3.928 4.170 0.096 0.000 0.261 43 I C 0.988 177.124 176.117 0.032 0.000 1.212 43 I CA 1.464 62.813 61.300 0.082 0.000 1.453 43 I CB -1.782 36.289 38.000 0.118 0.000 1.092 43 I HN 0.124 8.392 8.210 0.128 0.019 0.452 44 L N -3.511 117.715 121.223 0.005 0.000 2.416 44 L HA -0.051 4.290 4.340 0.002 0.000 0.216 44 L C 1.063 177.917 176.870 -0.027 0.000 1.098 44 L CA 1.559 56.394 54.840 -0.008 0.000 0.840 44 L CB 0.482 42.532 42.059 -0.014 0.000 0.981 44 L HN -0.589 7.589 8.230 -0.002 0.051 0.462 45 K N -2.089 118.279 120.400 -0.054 0.000 2.244 45 K HA -0.012 4.278 4.320 -0.050 0.000 0.200 45 K C 0.593 177.160 176.600 -0.054 0.000 1.052 45 K CA 0.167 56.412 56.287 -0.069 0.000 0.980 45 K CB 1.246 33.674 32.500 -0.120 0.000 0.838 45 K HN -0.560 7.538 8.250 -0.067 0.112 0.481 46 K N -1.673 118.694 120.400 -0.055 0.000 3.451 46 K HA -0.348 3.991 4.320 0.033 0.000 0.273 46 K C -0.982 175.628 176.600 0.016 0.000 0.944 46 K CA 0.488 56.777 56.287 0.003 0.000 0.734 46 K CB -2.744 29.769 32.500 0.021 0.000 1.437 46 K HN 0.092 8.296 8.250 -0.076 0.000 0.454 47 D N -2.595 117.796 120.400 -0.015 0.000 2.319 47 D HA -0.187 4.460 4.640 0.011 0.000 0.235 47 D C 1.489 177.856 176.300 0.112 0.000 1.304 47 D CA 1.205 55.230 54.000 0.041 0.000 0.894 47 D CB 0.956 41.778 40.800 0.036 0.000 1.183 47 D HN -0.090 8.204 8.370 -0.127 0.000 0.472 48 V N 0.256 120.224 119.914 0.090 0.000 2.913 48 V HA -0.232 3.920 4.120 0.053 0.000 0.260 48 V C 0.438 176.579 176.094 0.079 0.000 1.098 48 V CA 2.143 64.484 62.300 0.068 0.000 1.121 48 V CB -0.136 31.712 31.823 0.043 0.000 0.714 48 V HN 0.110 8.344 8.190 0.073 0.000 0.487 49 R N -3.533 117.055 120.500 0.146 0.000 2.997 49 R HA 0.070 4.394 4.340 -0.026 0.000 0.358 49 R C -1.664 174.617 176.300 -0.031 0.000 1.191 49 R CA -0.588 55.540 56.100 0.046 0.000 1.113 49 R CB -0.369 29.944 30.300 0.022 0.000 1.433 49 R HN -0.392 7.971 8.270 0.224 0.041 0.584 50 F N 1.514 121.426 119.950 -0.064 0.000 2.831 50 F HA 0.245 4.803 4.527 -0.130 -0.109 0.346 50 F C -1.592 174.162 175.800 -0.077 0.000 1.224 50 F CA 0.113 58.061 58.000 -0.087 0.000 1.048 50 F CB 3.348 42.316 39.000 -0.053 0.000 1.339 50 F HN -0.663 7.688 8.300 0.185 0.059 0.514 51 I N 5.878 126.419 120.570 -0.047 0.000 2.466 51 I HA 0.272 4.460 4.170 0.030 0.000 0.279 51 I C -1.491 174.603 176.117 -0.038 0.000 1.033 51 I CA -1.267 60.022 61.300 -0.020 0.000 1.123 51 I CB 2.129 40.100 38.000 -0.049 0.000 1.237 51 I HN 0.565 8.551 8.210 -0.193 0.108 0.460 52 V N 7.387 127.314 119.914 0.022 0.000 2.521 52 V HA 0.058 4.383 4.120 -0.003 -0.206 0.286 52 V C 0.258 176.392 176.094 0.067 0.000 1.034 52 V CA -0.789 61.545 62.300 0.056 0.000 1.045 52 V CB -0.384 31.535 31.823 0.160 0.000 0.974 52 V HN 0.262 8.488 8.190 0.060 0.000 0.480 53 L N 6.872 128.142 121.223 0.079 0.000 2.468 53 L HA 0.217 4.565 4.340 0.013 0.000 0.254 53 L C 1.555 178.458 176.870 0.055 0.000 1.171 53 L CA -0.630 54.234 54.840 0.041 0.000 0.809 53 L CB 0.865 42.927 42.059 0.004 0.000 1.155 53 L HN -0.027 8.269 8.230 0.109 0.000 0.473 54 S N 0.116 115.822 115.700 0.010 0.000 2.442 54 S HA -0.210 4.275 4.470 0.026 0.000 0.236 54 S C -0.041 174.566 174.600 0.012 0.000 1.007 54 S CA 2.382 60.588 58.200 0.010 0.000 0.965 54 S CB -0.071 63.121 63.200 -0.014 0.000 0.773 54 S HN 0.351 8.654 8.310 -0.013 0.000 0.504 55 N N -1.363 117.327 118.700 -0.016 0.000 2.313 55 N HA 0.001 4.740 4.740 -0.002 0.000 0.207 55 N C -1.267 174.365 175.510 0.204 0.000 1.141 55 N CA -0.531 52.512 53.050 -0.013 0.000 0.830 55 N CB -1.252 37.083 38.487 -0.254 0.000 1.008 55 N HN -0.463 7.845 8.380 -0.051 0.041 0.481 56 N N -5.734 113.110 118.700 0.240 0.000 2.776 56 N HA -0.404 4.526 4.740 0.316 0.000 0.249 56 N C -1.551 174.336 175.510 0.627 0.000 1.111 56 N CA 1.600 54.858 53.050 0.347 0.000 0.711 56 N CB -1.770 36.819 38.487 0.170 0.000 1.065 56 N HN -0.249 8.134 8.380 0.161 0.094 0.556 57 Y N -4.965 115.476 120.300 0.235 0.000 2.519 57 Y HA 0.292 5.188 4.550 0.391 -0.112 0.324 57 Y C -0.365 175.508 175.900 -0.045 0.000 1.214 57 Y CA -1.321 56.896 58.100 0.196 0.000 1.260 57 Y CB 2.675 41.167 38.460 0.054 0.000 1.311 57 Y HN -0.791 7.898 8.280 0.492 -0.113 0.505 58 L N 0.816 121.828 121.223 -0.352 0.000 2.337 58 L HA 0.284 4.329 4.340 -0.492 0.000 0.269 58 L C -1.585 174.948 176.870 -0.563 0.000 1.018 58 L CA -1.220 53.191 54.840 -0.714 0.000 0.876 58 L CB 1.469 42.550 42.059 -1.629 0.000 1.236 58 L HN -0.128 7.941 8.230 -0.376 -0.064 0.436 59 Q N 5.647 125.225 119.800 -0.370 0.000 2.381 59 Q HA 0.009 4.298 4.340 -0.404 -0.191 0.243 59 Q C -0.490 175.195 176.000 -0.525 0.000 1.154 59 Q CA -0.423 55.154 55.803 -0.378 0.000 0.899 59 Q CB -0.512 28.095 28.738 -0.218 0.000 1.396 59 Q HN 0.009 8.128 8.270 -0.251 0.000 0.485 60 I N 6.690 126.833 120.570 -0.711 0.000 2.337 60 I HA 0.098 3.828 4.170 -1.118 -0.230 0.291 60 I C -1.198 174.609 176.117 -0.516 0.000 1.046 60 I CA -0.803 59.975 61.300 -0.870 0.000 1.324 60 I CB 0.656 38.066 38.000 -0.984 0.000 1.409 60 I HN -0.337 7.363 8.210 -0.721 0.077 0.494 61 R N 8.773 129.049 120.500 -0.373 0.000 2.248 61 R HA -0.125 4.090 4.340 -0.208 0.000 0.328 61 R C -0.077 176.126 176.300 -0.161 0.000 1.067 61 R CA -0.113 55.859 56.100 -0.213 0.000 0.924 61 R CB -0.858 29.361 30.300 -0.135 0.000 1.013 61 R HN -0.066 7.834 8.270 -0.392 0.135 0.454 62 G N 6.040 114.757 108.800 -0.138 0.000 2.358 62 G HA2 -0.361 3.648 3.960 -0.059 0.000 0.224 62 G HA3 -0.361 3.562 3.960 -0.061 0.000 0.224 62 G C -1.245 173.602 174.900 -0.089 0.000 1.073 62 G CA -0.023 45.027 45.100 -0.083 0.000 0.635 62 G HN 0.306 8.419 8.290 -0.149 0.088 0.509 63 I N -0.586 119.898 120.570 -0.144 0.000 6.399 63 I HA -0.481 3.598 4.170 -0.151 0.000 0.126 63 I C -1.245 174.856 176.117 -0.027 0.000 1.513 63 I CA 0.439 61.662 61.300 -0.128 0.000 2.479 63 I CB -0.435 37.446 38.000 -0.199 0.000 2.875 63 I HN 0.028 8.030 8.210 -0.195 0.091 0.285 64 K N 6.288 126.692 120.400 0.007 0.000 2.440 64 K HA -0.188 4.147 4.320 0.024 0.000 0.270 64 K C 1.198 177.828 176.600 0.050 0.000 0.980 64 K CA 0.635 56.941 56.287 0.033 0.000 0.953 64 K CB 0.378 32.907 32.500 0.048 0.000 0.925 64 K HN -0.036 8.219 8.250 0.008 0.000 0.497 65 K N 1.118 121.547 120.400 0.048 0.000 2.360 65 K HA -0.274 3.988 4.320 0.061 0.095 0.201 65 K C 1.546 178.186 176.600 0.066 0.000 1.046 65 K CA 3.102 59.423 56.287 0.056 0.000 0.945 65 K CB -0.083 32.444 32.500 0.044 0.000 0.750 65 K HN 0.544 8.817 8.250 0.039 0.000 0.464 66 T N -2.925 111.668 114.554 0.066 0.000 3.067 66 T HA -0.049 4.340 4.350 0.065 0.000 0.257 66 T C 0.134 174.892 174.700 0.097 0.000 1.105 66 T CA 1.402 63.544 62.100 0.069 0.000 1.104 66 T CB -0.428 68.472 68.868 0.053 0.000 0.925 66 T HN -0.263 7.961 8.240 0.059 0.051 0.498 67 D N 0.019 120.494 120.400 0.125 0.000 2.336 67 D HA 0.116 4.864 4.640 0.180 0.000 0.228 67 D C -0.976 175.492 176.300 0.280 0.000 1.120 67 D CA 0.565 54.685 54.000 0.200 0.000 0.839 67 D CB 0.703 41.638 40.800 0.225 0.000 0.932 67 D HN -0.511 7.766 8.370 0.107 0.157 0.509 68 E N -1.210 119.115 120.200 0.210 0.000 2.250 68 E HA 0.175 4.714 4.350 0.316 0.000 0.265 68 E C -1.300 175.442 176.600 0.236 0.000 1.033 68 E CA -0.904 55.639 56.400 0.237 0.000 0.888 68 E CB 2.393 32.182 29.700 0.149 0.000 1.151 68 E HN -0.974 7.395 8.360 0.154 0.083 0.412 69 G N 0.527 109.479 108.800 0.253 0.000 1.849 69 G HA2 -0.092 3.957 3.960 0.148 0.000 0.066 69 G HA3 -0.092 3.995 3.960 0.212 0.000 0.066 69 G C -2.042 172.966 174.900 0.181 0.000 0.986 69 G CA 0.896 46.115 45.100 0.198 0.000 1.081 69 G HN 0.509 8.866 8.290 0.274 0.098 0.306 70 T N 4.114 118.756 114.554 0.147 0.000 3.348 70 T HA 0.493 5.123 4.350 0.149 -0.191 0.328 70 T C -1.556 173.157 174.700 0.022 0.000 0.913 70 T CA -0.026 62.082 62.100 0.013 0.000 1.043 70 T CB 1.188 69.890 68.868 -0.277 0.000 1.021 70 T HN -0.267 8.094 8.240 0.202 0.000 0.461 71 Y N 5.773 126.159 120.300 0.143 0.000 2.335 71 Y HA -0.087 4.802 4.550 0.346 -0.131 0.331 71 Y C -0.723 175.318 175.900 0.235 0.000 1.094 71 Y CA 0.484 58.770 58.100 0.311 0.000 1.253 71 Y CB 1.346 40.099 38.460 0.489 0.000 1.203 71 Y HN 0.712 9.384 8.280 0.653 0.000 0.508 72 R N 4.497 125.159 120.500 0.271 0.000 2.207 72 R HA 0.487 5.052 4.340 0.117 -0.155 0.334 72 R C -0.667 175.635 176.300 0.003 0.000 1.013 72 R CA -1.513 54.661 56.100 0.123 0.000 0.858 72 R CB 0.869 31.208 30.300 0.065 0.000 1.094 72 R HN 0.266 8.590 8.270 0.272 0.109 0.457 73 c N 7.656 126.191 118.600 -0.109 0.000 2.576 73 c HA 0.018 4.057 4.570 -0.885 0.000 0.401 73 c C -0.871 173.198 174.090 -0.036 0.000 1.314 73 c CA 0.648 56.739 56.329 -0.397 0.000 1.855 73 c CB -0.309 41.991 42.510 -0.350 0.000 2.537 73 c HN 0.541 8.779 8.230 0.013 0.000 0.578 74 E N 4.928 125.064 120.200 -0.107 0.000 2.593 74 E HA 0.365 5.062 4.350 0.329 -0.149 0.232 74 E C -0.081 176.556 176.600 0.062 0.000 1.026 74 E CA -1.440 55.025 56.400 0.108 0.000 0.772 74 E CB 2.360 32.082 29.700 0.037 0.000 1.310 74 E HN 0.039 8.209 8.360 -0.316 0.000 0.413 75 G N 3.424 112.313 108.800 0.148 0.000 2.346 75 G HA2 -0.079 3.829 3.960 -0.087 0.000 0.275 75 G HA3 -0.079 3.887 3.960 0.011 0.000 0.275 75 G C -2.081 172.879 174.900 0.099 0.000 1.190 75 G CA 0.358 45.476 45.100 0.030 0.000 1.015 75 G HN 0.374 8.908 8.290 0.406 0.000 0.441 76 R N 5.534 126.059 120.500 0.043 0.000 2.686 76 R HA 0.932 5.532 4.340 0.078 -0.213 0.286 76 R C -1.833 174.483 176.300 0.027 0.000 0.969 76 R CA -1.631 54.500 56.100 0.052 0.000 0.898 76 R CB 4.666 34.992 30.300 0.045 0.000 1.183 76 R HN 0.639 8.811 8.270 0.005 0.101 0.456 77 I N 3.195 123.784 120.570 0.031 0.000 2.465 77 I HA 0.268 4.442 4.170 0.006 0.000 0.291 77 I C -0.154 175.975 176.117 0.019 0.000 1.014 77 I CA -1.119 60.191 61.300 0.016 0.000 1.093 77 I CB 2.398 40.407 38.000 0.015 0.000 1.267 77 I HN 0.354 8.591 8.210 0.045 0.000 0.431 78 L N 5.963 127.193 121.223 0.013 0.000 2.253 78 L HA -0.044 4.306 4.340 0.016 0.000 0.205 78 L C 1.514 178.391 176.870 0.012 0.000 1.078 78 L CA 2.488 57.336 54.840 0.013 0.000 0.805 78 L CB -0.095 41.971 42.059 0.010 0.000 0.963 78 L HN 0.488 8.723 8.230 0.008 0.000 0.459 79 A N 0.012 122.838 122.820 0.009 0.000 1.858 79 A HA -0.123 4.202 4.320 0.009 0.000 0.216 79 A C 1.560 179.152 177.584 0.013 0.000 1.190 79 A CA 2.370 54.412 52.037 0.009 0.000 0.617 79 A CB -0.410 18.593 19.000 0.005 0.000 0.827 79 A HN -0.077 8.077 8.150 0.006 0.000 0.443 80 R N -0.815 119.695 120.500 0.015 0.000 3.752 80 R HA 0.044 4.396 4.340 0.021 0.000 0.291 80 R C -0.466 175.850 176.300 0.026 0.000 1.433 80 R CA -1.393 54.720 56.100 0.022 0.000 1.518 80 R CB -0.999 29.317 30.300 0.025 0.000 1.413 80 R HN -0.105 8.173 8.270 0.013 0.000 0.676 81 G N 1.239 110.053 108.800 0.024 0.000 2.780 81 G HA2 -0.334 3.829 3.960 0.027 0.000 0.334 81 G HA3 -0.334 3.641 3.960 0.026 0.000 0.334 81 G C -0.753 174.170 174.900 0.037 0.000 0.244 81 G CA 0.847 45.964 45.100 0.028 0.000 1.197 81 G HN -0.140 8.104 8.290 0.020 0.058 0.369 82 E N 2.257 122.484 120.200 0.045 0.000 2.212 82 E HA 0.298 4.681 4.350 0.055 0.000 0.268 82 E C -1.419 175.229 176.600 0.080 0.000 0.902 82 E CA -1.661 54.774 56.400 0.059 0.000 0.779 82 E CB 3.591 33.327 29.700 0.061 0.000 1.172 82 E HN -0.525 7.859 8.360 0.040 0.000 0.409 83 I N -0.021 120.610 120.570 0.102 0.000 2.714 83 I HA 0.467 4.730 4.170 0.154 0.000 0.276 83 I C -1.820 174.431 176.117 0.223 0.000 1.196 83 I CA -1.366 60.031 61.300 0.162 0.000 1.068 83 I CB -0.145 37.946 38.000 0.151 0.000 1.291 83 I HN 0.212 8.475 8.210 0.087 0.000 0.530 84 N N 5.531 124.357 118.700 0.209 0.000 2.492 84 N HA 0.322 4.946 4.740 -0.193 0.000 0.289 84 N C -1.807 173.878 175.510 0.292 0.000 1.133 84 N CA -0.959 52.133 53.050 0.070 0.000 0.961 84 N CB 2.305 40.893 38.487 0.170 0.000 1.186 84 N HN 0.059 8.570 8.380 0.218 0.000 0.493 85 F N -6.284 113.628 119.950 -0.063 0.000 2.926 85 F HA 0.648 5.534 4.527 0.389 -0.126 0.321 85 F C -2.269 173.470 175.800 -0.101 0.000 1.168 85 F CA -1.326 56.718 58.000 0.075 0.000 0.890 85 F CB 3.349 42.369 39.000 0.034 0.000 1.357 85 F HN -0.261 7.452 8.300 -0.978 0.000 0.468 86 K N -4.363 116.241 120.400 0.341 0.000 2.625 86 K HA 0.272 4.672 4.320 0.134 0.000 0.284 86 K C -3.188 173.527 176.600 0.192 0.000 0.984 86 K CA -0.925 55.465 56.287 0.172 0.000 0.865 86 K CB 3.957 36.490 32.500 0.056 0.000 1.468 86 K HN 0.328 8.839 8.250 0.435 0.000 0.407 87 D N -0.463 120.016 120.400 0.131 0.000 2.280 87 D HA 0.117 4.809 4.640 0.086 0.000 0.243 87 D C -0.784 175.572 176.300 0.094 0.000 1.129 87 D CA -0.376 53.675 54.000 0.086 0.000 0.848 87 D CB 0.446 41.267 40.800 0.036 0.000 1.107 87 D HN 0.078 8.512 8.370 0.107 0.000 0.471 88 I N 3.884 124.538 120.570 0.141 0.000 2.330 88 I HA 0.150 4.396 4.170 0.126 0.000 0.289 88 I C -1.170 175.055 176.117 0.180 0.000 1.001 88 I CA -1.140 60.262 61.300 0.170 0.000 1.193 88 I CB 1.900 40.050 38.000 0.250 0.000 1.345 88 I HN 0.653 8.862 8.210 0.168 0.102 0.461 89 Q N 6.632 126.508 119.800 0.126 0.000 2.267 89 Q HA 0.202 4.812 4.340 0.132 -0.190 0.255 89 Q C -1.152 174.932 176.000 0.141 0.000 0.923 89 Q CA -0.138 55.739 55.803 0.123 0.000 0.925 89 Q CB 1.375 30.159 28.738 0.077 0.000 1.195 89 Q HN 0.475 8.695 8.270 0.101 0.111 0.417 90 V N 5.533 125.553 119.914 0.177 0.000 2.487 90 V HA 0.178 4.376 4.120 0.129 0.000 0.298 90 V C -1.608 174.571 176.094 0.142 0.000 1.028 90 V CA -1.212 61.175 62.300 0.145 0.000 0.860 90 V CB 2.093 33.969 31.823 0.089 0.000 0.991 90 V HN 0.138 8.335 8.190 0.217 0.124 0.427 91 I N 6.639 127.281 120.570 0.120 0.000 2.569 91 I HA 0.250 4.482 4.170 0.104 0.000 0.296 91 I C -2.163 174.017 176.117 0.105 0.000 1.028 91 I CA -0.771 60.589 61.300 0.099 0.000 1.082 91 I CB 3.381 41.422 38.000 0.068 0.000 1.264 91 I HN 0.128 8.412 8.210 0.122 0.000 0.429 92 V N 0.000 119.969 119.914 0.091 0.000 2.409 92 V HA 0.000 4.333 4.120 0.090 -0.160 0.244 92 V CA 0.000 62.352 62.300 0.087 0.000 1.235 92 V CB 0.000 31.882 31.823 0.099 0.000 1.184 92 V HN 0.000 8.241 8.190 0.085 0.000 0.556