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 1nwb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQEQAQQFIF KVTDKAVEEI KKVAQENNIE NPILRIRVVP GGCSGFQYAM DATA SEQUENCE GFDDTVEEGD HVFEYDGVKV VIDPFSMPYV NGAELDYVVD FMGGGFTIRN DATA SEQUENCE P 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 M HA 0.000 4.480 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 Q N -0.470 119.331 119.800 0.001 0.000 3.083 2 Q HA 0.038 4.379 4.340 0.003 0.000 0.310 2 Q C -2.200 173.801 176.000 0.002 0.000 0.880 2 Q CA -0.506 55.298 55.803 0.002 0.000 0.809 2 Q CB 2.196 30.935 28.738 0.002 0.000 1.596 2 Q HN 0.362 8.633 8.270 0.001 0.000 0.487 3 E N 0.528 120.730 120.200 0.003 0.000 2.373 3 E HA -0.008 4.345 4.350 0.005 0.000 0.267 3 E C -0.200 176.401 176.600 0.002 0.000 1.032 3 E CA -0.003 56.400 56.400 0.005 0.000 0.889 3 E CB 0.279 29.983 29.700 0.007 0.000 0.984 3 E HN 0.030 8.392 8.360 0.004 0.000 0.425 4 Q N 2.824 122.625 119.800 0.001 0.000 2.655 4 Q HA 0.067 4.400 4.340 -0.011 0.000 0.228 4 Q C -1.017 174.980 176.000 -0.006 0.000 1.186 4 Q CA -0.924 54.875 55.803 -0.007 0.000 1.004 4 Q CB -0.377 28.354 28.738 -0.011 0.000 1.242 4 Q HN 0.282 8.555 8.270 0.005 0.000 0.558 5 A N 4.321 127.139 122.820 -0.003 0.000 2.450 5 A HA 0.059 4.392 4.320 0.021 0.000 0.255 5 A C -0.773 176.805 177.584 -0.010 0.000 1.096 5 A CA 0.878 52.919 52.037 0.007 0.000 0.778 5 A CB 0.247 19.255 19.000 0.013 0.000 1.031 5 A HN 0.118 8.266 8.150 -0.003 0.000 0.494 6 Q N 2.076 121.883 119.800 0.012 0.000 2.507 6 Q HA -0.062 4.266 4.340 -0.019 0.000 0.248 6 Q C -2.135 173.931 176.000 0.110 0.000 0.941 6 Q CA 0.280 56.073 55.803 -0.017 0.000 1.003 6 Q CB 2.370 30.999 28.738 -0.181 0.000 1.517 6 Q HN 0.103 8.402 8.270 0.049 0.000 0.443 7 Q N 5.837 125.729 119.800 0.154 0.000 2.454 7 Q HA 0.223 4.850 4.340 0.478 0.000 0.255 7 Q C -1.784 174.343 176.000 0.210 0.000 1.034 7 Q CA -1.316 54.670 55.803 0.304 0.000 0.736 7 Q CB 1.207 30.112 28.738 0.278 0.000 1.210 7 Q HN 0.215 8.547 8.270 0.102 0.000 0.500 8 F N 5.980 125.870 119.950 -0.100 0.000 2.456 8 F HA 0.036 4.530 4.527 -0.054 0.000 0.358 8 F C -1.175 174.077 175.800 -0.914 0.000 1.095 8 F CA -1.864 55.919 58.000 -0.362 0.000 1.216 8 F CB 0.943 39.771 39.000 -0.286 0.000 1.125 8 F HN 0.140 8.654 8.300 0.356 0.000 0.549 9 I N 7.349 127.655 120.570 -0.440 0.000 2.494 9 I HA -0.081 3.803 4.170 -0.477 0.000 0.289 9 I C -1.892 173.661 176.117 -0.940 0.000 1.106 9 I CA 0.166 61.151 61.300 -0.525 0.000 1.369 9 I CB -1.492 36.457 38.000 -0.086 0.000 1.410 9 I HN 0.225 8.534 8.210 0.165 0.000 0.523 10 F N 8.132 127.417 119.950 -1.107 0.000 2.665 10 F HA 0.237 4.470 4.527 -0.490 0.000 0.308 10 F C -1.998 173.695 175.800 -0.178 0.000 1.112 10 F CA -1.385 56.164 58.000 -0.752 0.000 0.972 10 F CB 4.973 43.211 39.000 -1.271 0.000 1.295 10 F HN -0.247 7.711 8.300 -0.570 0.000 0.440 11 K N 5.528 125.584 120.400 -0.574 0.000 2.613 11 K HA 0.412 4.554 4.320 -0.296 0.000 0.248 11 K C -2.600 173.647 176.600 -0.587 0.000 0.959 11 K CA -1.124 54.910 56.287 -0.421 0.000 0.855 11 K CB 2.509 34.879 32.500 -0.218 0.000 1.143 11 K HN 0.249 7.966 8.250 -0.888 0.000 0.437 12 V N 3.984 123.613 119.914 -0.475 0.000 2.581 12 V HA 0.159 4.096 4.120 -0.305 0.000 0.303 12 V C -0.133 175.868 176.094 -0.155 0.000 1.041 12 V CA -2.458 59.660 62.300 -0.303 0.000 0.907 12 V CB 2.735 34.464 31.823 -0.157 0.000 0.994 12 V HN 0.345 8.276 8.190 -0.431 0.000 0.442 13 T N 4.848 119.363 114.554 -0.064 0.000 2.640 13 T HA -0.098 4.223 4.350 -0.049 0.000 0.316 13 T C 0.371 175.068 174.700 -0.005 0.000 1.036 13 T CA -0.453 61.631 62.100 -0.026 0.000 1.009 13 T CB 0.867 69.743 68.868 0.012 0.000 1.017 13 T HN -0.031 8.188 8.240 -0.034 0.000 0.530 14 D N -0.367 120.035 120.400 0.004 0.000 2.249 14 D HA -0.122 4.522 4.640 0.007 0.000 0.205 14 D C 1.873 178.202 176.300 0.048 0.000 0.962 14 D CA 3.028 57.038 54.000 0.016 0.000 0.860 14 D CB 0.200 41.004 40.800 0.007 0.000 0.955 14 D HN 0.324 8.695 8.370 0.001 0.000 0.505 15 K N 0.112 120.548 120.400 0.060 0.000 2.025 15 K HA -0.239 4.125 4.320 0.074 0.000 0.207 15 K C 1.655 178.336 176.600 0.136 0.000 1.049 15 K CA 3.121 59.462 56.287 0.089 0.000 0.933 15 K CB -0.414 32.137 32.500 0.085 0.000 0.714 15 K HN -0.052 8.209 8.250 0.050 0.020 0.438 16 A N -0.986 121.929 122.820 0.159 0.000 1.859 16 A HA -0.360 4.102 4.320 0.237 0.000 0.217 16 A C 1.845 179.501 177.584 0.120 0.000 1.198 16 A CA 3.299 55.440 52.037 0.174 0.000 0.629 16 A CB -0.799 18.317 19.000 0.194 0.000 0.830 16 A HN -0.652 7.581 8.150 0.137 0.000 0.446 17 V N -1.590 118.411 119.914 0.145 0.000 2.324 17 V HA -0.549 3.704 4.120 0.222 0.000 0.250 17 V C 2.091 178.246 176.094 0.101 0.000 1.060 17 V CA 4.418 66.815 62.300 0.163 0.000 1.042 17 V CB -0.418 31.497 31.823 0.154 0.000 0.650 17 V HN -0.664 7.603 8.190 0.128 0.000 0.450 18 E N -0.714 119.536 120.200 0.083 0.000 2.153 18 E HA -0.476 3.906 4.350 0.053 0.000 0.194 18 E C 2.206 178.848 176.600 0.069 0.000 0.988 18 E CA 3.551 59.990 56.400 0.065 0.000 0.811 18 E CB -0.214 29.521 29.700 0.058 0.000 0.746 18 E HN 0.195 8.422 8.360 0.084 0.183 0.466 19 E N 0.106 120.362 120.200 0.093 0.000 2.106 19 E HA -0.278 4.141 4.350 0.114 0.000 0.192 19 E C 2.398 179.034 176.600 0.060 0.000 0.984 19 E CA 3.167 59.632 56.400 0.109 0.000 0.806 19 E CB -0.578 29.244 29.700 0.204 0.000 0.750 19 E HN 0.251 8.448 8.360 0.109 0.229 0.458 20 I N -0.667 119.924 120.570 0.034 0.000 2.286 20 I HA -0.318 3.876 4.170 0.039 0.000 0.245 20 I C 2.183 178.314 176.117 0.023 0.000 1.104 20 I CA 1.757 63.075 61.300 0.029 0.000 1.397 20 I CB -1.472 36.539 38.000 0.019 0.000 1.072 20 I HN -0.287 7.849 8.210 0.041 0.099 0.417 21 K N 0.247 120.665 120.400 0.030 0.000 2.057 21 K HA -0.384 3.942 4.320 0.010 0.000 0.207 21 K C 2.501 179.100 176.600 -0.001 0.000 1.049 21 K CA 4.193 60.490 56.287 0.017 0.000 0.931 21 K CB -0.321 32.196 32.500 0.028 0.000 0.714 21 K HN 0.471 8.642 8.250 0.046 0.107 0.440 22 K N 0.335 120.740 120.400 0.009 0.000 2.001 22 K HA -0.249 4.066 4.320 -0.010 0.000 0.208 22 K C 2.167 178.748 176.600 -0.032 0.000 1.048 22 K CA 3.172 59.457 56.287 -0.003 0.000 0.932 22 K CB -0.197 32.314 32.500 0.018 0.000 0.715 22 K HN 0.129 8.280 8.250 0.026 0.115 0.437 23 V N 0.337 120.236 119.914 -0.025 0.000 2.282 23 V HA -0.467 3.605 4.120 -0.079 0.000 0.249 23 V C 1.526 177.496 176.094 -0.207 0.000 1.057 23 V CA 3.830 66.079 62.300 -0.086 0.000 1.032 23 V CB -0.283 31.538 31.823 -0.002 0.000 0.645 23 V HN 0.043 8.120 8.190 0.012 0.120 0.447 24 A N -3.204 119.528 122.820 -0.147 0.000 1.898 24 A HA -0.249 3.909 4.320 -0.271 0.000 0.216 24 A C 2.338 179.848 177.584 -0.123 0.000 1.181 24 A CA 2.727 54.668 52.037 -0.160 0.000 0.620 24 A CB -0.330 18.627 19.000 -0.071 0.000 0.819 24 A HN 0.102 8.095 8.150 -0.074 0.112 0.442 25 Q N -1.048 118.705 119.800 -0.079 0.000 2.181 25 Q HA -0.354 3.956 4.340 -0.050 0.000 0.205 25 Q C 2.462 178.419 176.000 -0.072 0.000 0.980 25 Q CA 3.064 58.832 55.803 -0.058 0.000 0.862 25 Q CB 0.129 28.846 28.738 -0.035 0.000 0.905 25 Q HN 0.295 8.331 8.270 -0.061 0.198 0.429 26 E N -3.100 117.043 120.200 -0.094 0.000 2.481 26 E HA -0.163 4.145 4.350 -0.069 0.000 0.195 26 E C 0.793 177.318 176.600 -0.124 0.000 1.047 26 E CA 1.318 57.661 56.400 -0.095 0.000 0.867 26 E CB 0.043 29.689 29.700 -0.091 0.000 0.858 26 E HN -0.051 8.128 8.360 -0.106 0.117 0.513 27 N N -2.781 115.820 118.700 -0.165 0.000 2.250 27 N HA -0.034 4.613 4.740 -0.154 0.000 0.190 27 N C -0.216 175.231 175.510 -0.105 0.000 1.116 27 N CA 0.203 53.147 53.050 -0.177 0.000 0.881 27 N CB 1.473 39.772 38.487 -0.312 0.000 1.006 27 N HN -0.163 7.889 8.380 -0.168 0.227 0.491 28 N N -2.548 116.102 118.700 -0.084 0.000 2.869 28 N HA -0.414 4.299 4.740 -0.046 0.000 0.249 28 N C -1.704 173.779 175.510 -0.045 0.000 1.104 28 N CA 1.464 54.483 53.050 -0.053 0.000 0.760 28 N CB -1.642 36.821 38.487 -0.040 0.000 1.108 28 N HN 0.021 8.178 8.380 -0.090 0.168 0.555 29 I N -1.214 119.321 120.570 -0.058 0.000 2.488 29 I HA 0.100 4.255 4.170 -0.025 0.000 0.299 29 I C -0.729 175.373 176.117 -0.026 0.000 0.984 29 I CA -0.189 61.088 61.300 -0.038 0.000 1.250 29 I CB 1.095 39.068 38.000 -0.045 0.000 1.389 29 I HN -0.045 7.984 8.210 -0.082 0.132 0.488 30 E N 2.420 122.613 120.200 -0.012 0.000 2.630 30 E HA 0.081 4.426 4.350 -0.008 0.000 0.218 30 E C -1.296 175.305 176.600 0.001 0.000 0.977 30 E CA -0.486 55.911 56.400 -0.006 0.000 1.038 30 E CB 1.121 30.819 29.700 -0.004 0.000 1.051 30 E HN 0.474 8.830 8.360 -0.007 0.000 0.487 31 N N -2.687 116.015 118.700 0.004 0.000 2.700 31 N HA 0.204 4.949 4.740 0.009 0.000 0.242 31 N C -3.096 172.424 175.510 0.017 0.000 1.541 31 N CA -2.039 51.017 53.050 0.010 0.000 0.764 31 N CB -0.659 37.835 38.487 0.011 0.000 1.319 31 N HN -0.458 7.871 8.380 0.003 0.052 0.518 32 P HA 0.155 4.612 4.420 0.061 0.000 0.281 32 P C -1.776 175.531 177.300 0.012 0.000 1.252 32 P CA -0.640 62.481 63.100 0.035 0.000 0.778 32 P CB 0.607 32.325 31.700 0.030 0.000 0.895 33 I N 4.143 124.730 120.570 0.029 0.000 2.312 33 I HA 0.204 4.487 4.170 -0.051 -0.143 0.290 33 I C -0.782 175.317 176.117 -0.030 0.000 1.008 33 I CA -1.042 60.249 61.300 -0.015 0.000 1.226 33 I CB 1.660 39.659 38.000 -0.001 0.000 1.371 33 I HN -0.274 7.979 8.210 0.071 0.000 0.468 34 L N 9.845 131.004 121.223 -0.107 0.000 2.260 34 L HA 0.577 5.108 4.340 -0.044 -0.217 0.289 34 L C -1.935 174.887 176.870 -0.080 0.000 1.057 34 L CA -1.746 53.032 54.840 -0.104 0.000 0.811 34 L CB 1.624 43.569 42.059 -0.191 0.000 1.184 34 L HN 0.847 8.859 8.230 -0.184 0.108 0.429 35 R N 5.758 126.228 120.500 -0.049 0.000 2.532 35 R HA 0.781 5.293 4.340 -0.059 -0.207 0.295 35 R C -1.793 174.470 176.300 -0.062 0.000 0.968 35 R CA -2.068 53.997 56.100 -0.057 0.000 0.916 35 R CB 2.706 32.968 30.300 -0.063 0.000 1.124 35 R HN -0.270 7.977 8.270 -0.039 0.000 0.463 36 I N 0.992 121.484 120.570 -0.130 0.000 2.359 36 I HA 0.179 4.244 4.170 -0.175 0.000 0.294 36 I C -1.062 174.911 176.117 -0.241 0.000 0.987 36 I CA -1.395 59.754 61.300 -0.252 0.000 1.225 36 I CB 1.431 39.157 38.000 -0.456 0.000 1.366 36 I HN -0.160 7.967 8.210 -0.139 0.000 0.466 37 R N 7.377 127.757 120.500 -0.200 0.000 2.512 37 R HA 0.197 4.432 4.340 -0.174 0.000 0.291 37 R C -2.178 174.068 176.300 -0.091 0.000 1.097 37 R CA -1.278 54.736 56.100 -0.142 0.000 0.940 37 R CB 3.757 34.002 30.300 -0.091 0.000 1.198 37 R HN 0.386 8.571 8.270 -0.141 0.000 0.429 38 V N 5.241 125.065 119.914 -0.150 0.000 2.557 38 V HA -0.202 3.893 4.120 -0.042 0.000 0.301 38 V C -0.907 175.140 176.094 -0.079 0.000 1.026 38 V CA 1.640 63.855 62.300 -0.142 0.000 1.137 38 V CB 0.327 31.947 31.823 -0.337 0.000 0.917 38 V HN 0.174 8.253 8.190 -0.185 0.000 0.484 39 V N 8.034 127.922 119.914 -0.044 0.000 2.656 39 V HA 0.323 4.393 4.120 -0.084 0.000 0.307 39 V C -1.862 174.172 176.094 -0.100 0.000 1.051 39 V CA -3.678 58.568 62.300 -0.089 0.000 0.893 39 V CB 2.710 34.446 31.823 -0.145 0.000 0.999 39 V HN -0.261 7.932 8.190 0.004 0.000 0.426 40 P HA 0.111 4.450 4.420 -0.135 0.000 0.277 40 P C -1.360 175.735 177.300 -0.341 0.000 1.354 40 P CA -0.371 62.632 63.100 -0.162 0.000 0.891 40 P CB -0.387 31.274 31.700 -0.065 0.000 1.058 41 G N 4.149 112.583 108.800 -0.610 0.000 3.142 41 G HA2 0.088 3.838 3.960 -0.351 0.000 0.178 41 G HA3 0.088 3.952 3.960 -0.508 -0.208 0.178 41 G C -1.001 173.542 174.900 -0.595 0.000 1.941 41 G CA -1.268 43.509 45.100 -0.539 0.000 0.902 41 G HN 0.100 7.890 8.290 -0.834 0.000 0.517 42 G N -2.127 106.285 108.800 -0.647 0.000 2.512 42 G HA2 0.154 3.874 3.960 -0.400 0.000 0.181 42 G HA3 0.154 3.980 3.960 -0.223 0.000 0.181 42 G C -0.123 174.701 174.900 -0.127 0.000 1.173 42 G CA -0.002 44.880 45.100 -0.362 0.000 0.988 42 G HN -0.818 7.092 8.290 -0.633 0.000 0.485 43 C N -1.293 117.987 119.300 -0.033 0.000 2.411 43 C HA -0.114 4.389 4.460 0.072 0.000 0.279 43 C C 1.441 176.442 174.990 0.019 0.000 1.288 43 C CA 1.783 60.816 59.018 0.025 0.000 1.764 43 C CB 0.142 27.892 27.740 0.017 0.000 1.974 43 C HN 0.109 8.314 8.230 -0.042 0.000 0.498 44 S N 1.746 117.435 115.700 -0.017 0.000 2.370 44 S HA -0.141 4.333 4.470 0.007 0.000 0.226 44 S C 0.049 174.663 174.600 0.023 0.000 1.033 44 S CA 1.720 59.919 58.200 -0.002 0.000 1.011 44 S CB 0.125 63.319 63.200 -0.010 0.000 0.852 44 S HN -0.081 8.188 8.310 -0.048 0.012 0.457 45 G N -2.275 106.528 108.800 0.004 0.000 2.306 45 G HA2 -0.064 4.003 3.960 0.177 0.000 0.340 45 G HA3 -0.064 4.098 3.960 0.086 -0.151 0.340 45 G C -0.870 174.039 174.900 0.016 0.000 1.630 45 G CA -0.690 44.459 45.100 0.081 0.000 0.937 45 G HN -0.770 7.376 8.290 -0.076 0.098 0.693 46 F N 2.104 122.070 119.950 0.027 0.000 2.783 46 F HA 0.090 4.610 4.527 -0.012 0.000 0.338 46 F C -0.450 175.347 175.800 -0.005 0.000 1.178 46 F CA -0.046 57.966 58.000 0.020 0.000 1.343 46 F CB -1.375 37.673 39.000 0.080 0.000 1.496 46 F HN 0.242 8.854 8.300 0.519 0.000 0.583 47 Q N 0.044 119.854 119.800 0.017 0.000 2.256 47 Q HA 0.065 4.304 4.340 -0.168 0.000 0.254 47 Q C -0.629 175.241 176.000 -0.217 0.000 0.916 47 Q CA -0.910 54.812 55.803 -0.135 0.000 0.932 47 Q CB 1.218 29.914 28.738 -0.070 0.000 1.207 47 Q HN -0.710 7.463 8.270 -0.023 0.083 0.426 48 Y N 0.549 120.865 120.300 0.026 0.000 2.359 48 Y HA -0.055 4.399 4.550 -0.161 0.000 0.330 48 Y C -0.995 174.910 175.900 0.009 0.000 1.143 48 Y CA -1.423 56.644 58.100 -0.054 0.000 1.318 48 Y CB -0.084 38.366 38.460 -0.017 0.000 1.234 48 Y HN -0.057 7.677 8.280 -0.911 0.000 0.522 49 A N 3.906 126.729 122.820 0.005 0.000 2.304 49 A HA 0.182 4.815 4.320 0.522 0.000 0.271 49 A C -1.703 176.090 177.584 0.349 0.000 1.091 49 A CA -0.454 51.681 52.037 0.164 0.000 0.812 49 A CB 1.165 20.090 19.000 -0.125 0.000 1.056 49 A HN 0.365 8.450 8.150 -0.109 0.000 0.489 50 M N -0.639 119.222 119.600 0.435 0.000 2.753 50 M HA 0.409 4.989 4.480 0.167 0.000 0.299 50 M C 0.364 176.741 176.300 0.129 0.000 1.219 50 M CA -0.787 54.625 55.300 0.187 0.000 0.900 50 M CB 3.015 35.575 32.600 -0.067 0.000 1.628 50 M HN -0.430 8.285 8.290 0.709 0.000 0.502 51 G N -2.195 106.630 108.800 0.042 0.000 2.559 51 G HA2 0.225 4.218 3.960 0.055 0.000 0.291 51 G HA3 0.225 4.081 3.960 -0.173 0.000 0.291 51 G C -3.014 171.884 174.900 -0.003 0.000 1.424 51 G CA 0.010 45.086 45.100 -0.039 0.000 0.786 51 G HN -0.068 8.235 8.290 0.023 0.000 0.485 52 F N -3.000 116.954 119.950 0.007 0.000 2.411 52 F HA 0.912 5.591 4.527 -0.022 -0.166 0.352 52 F C -1.789 174.007 175.800 -0.007 0.000 1.123 52 F CA -3.768 54.227 58.000 -0.008 0.000 1.044 52 F CB 1.515 40.514 39.000 -0.001 0.000 1.135 52 F HN -0.009 7.635 8.300 -1.093 0.000 0.461 53 D N 2.782 123.216 120.400 0.058 0.000 2.553 53 D HA 0.285 4.916 4.640 -0.015 0.000 0.249 53 D C -1.272 175.060 176.300 0.054 0.000 1.062 53 D CA -2.187 51.820 54.000 0.012 0.000 1.085 53 D CB 3.845 44.626 40.800 -0.033 0.000 1.350 53 D HN 0.168 8.469 8.370 0.066 0.109 0.575 54 D N -2.509 117.911 120.400 0.032 0.000 2.680 54 D HA 0.209 4.872 4.640 0.038 0.000 0.295 54 D C 0.428 176.737 176.300 0.015 0.000 1.097 54 D CA 0.179 54.198 54.000 0.032 0.000 0.952 54 D CB 2.518 43.342 40.800 0.039 0.000 1.491 54 D HN 0.122 8.500 8.370 0.013 0.000 0.486 55 T N -0.509 114.049 114.554 0.006 0.000 2.689 55 T HA -0.012 4.340 4.350 0.003 0.000 0.308 55 T C -0.551 174.147 174.700 -0.004 0.000 1.021 55 T CA 0.008 62.108 62.100 -0.000 0.000 0.973 55 T CB 1.111 69.976 68.868 -0.005 0.000 1.113 55 T HN -0.379 7.864 8.240 0.004 0.000 0.522 56 V N 0.338 120.250 119.914 -0.004 0.000 3.040 56 V HA 0.159 4.275 4.120 -0.006 0.000 0.312 56 V C -1.402 174.687 176.094 -0.008 0.000 1.115 56 V CA -1.115 61.182 62.300 -0.004 0.000 0.998 56 V CB 2.963 34.788 31.823 0.002 0.000 1.042 56 V HN 0.060 8.247 8.190 -0.004 0.000 0.433 57 E N 3.266 123.461 120.200 -0.009 0.000 2.351 57 E HA 0.078 4.418 4.350 -0.016 0.000 0.255 57 E C 0.337 176.934 176.600 -0.005 0.000 1.188 57 E CA -0.716 55.677 56.400 -0.011 0.000 0.940 57 E CB 0.492 30.183 29.700 -0.014 0.000 1.094 57 E HN 0.082 8.438 8.360 -0.007 0.000 0.474 58 E N 0.880 121.077 120.200 -0.006 0.000 2.545 58 E HA -0.114 4.235 4.350 -0.003 0.000 0.271 58 E C -0.313 176.288 176.600 0.003 0.000 1.508 58 E CA 0.142 56.540 56.400 -0.002 0.000 1.774 58 E CB -1.192 28.506 29.700 -0.004 0.000 1.460 58 E HN 0.405 8.759 8.360 -0.009 0.000 0.449 59 G N -0.267 108.535 108.800 0.004 0.000 2.604 59 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.225 59 G HA3 -0.240 3.727 3.960 0.010 0.000 0.225 59 G C -1.678 173.238 174.900 0.026 0.000 1.059 59 G CA -0.641 44.463 45.100 0.007 0.000 1.203 59 G HN -0.431 7.759 8.290 0.002 0.101 0.630 60 D N 0.168 120.581 120.400 0.022 0.000 2.350 60 D HA 0.116 4.801 4.640 0.075 0.000 0.245 60 D C -0.510 175.830 176.300 0.066 0.000 1.036 60 D CA -0.712 53.318 54.000 0.050 0.000 0.848 60 D CB 2.781 43.592 40.800 0.019 0.000 1.307 60 D HN -0.197 8.179 8.370 0.010 0.000 0.469 61 H N 4.326 123.362 119.070 -0.058 0.000 3.524 61 H HA -0.080 4.490 4.556 0.023 0.000 0.242 61 H C -0.072 175.314 175.328 0.098 0.000 1.328 61 H CA 0.906 56.944 56.048 -0.017 0.000 1.534 61 H CB -0.835 28.824 29.762 -0.172 0.000 1.689 61 H HN 0.071 8.490 8.280 0.233 0.000 0.537 62 V N 5.418 125.428 119.914 0.160 0.000 2.415 62 V HA 0.021 4.479 4.120 0.193 -0.222 0.267 62 V C -1.399 174.915 176.094 0.367 0.000 1.042 62 V CA 0.078 62.498 62.300 0.201 0.000 1.000 62 V CB 0.013 31.901 31.823 0.108 0.000 1.015 62 V HN -0.214 8.012 8.190 0.067 0.004 0.478 63 F N 10.378 130.473 119.950 0.241 0.000 2.427 63 F HA 0.295 4.972 4.527 0.250 0.000 0.348 63 F C -1.491 174.519 175.800 0.349 0.000 1.125 63 F CA -2.823 55.370 58.000 0.322 0.000 0.989 63 F CB 2.814 42.116 39.000 0.504 0.000 1.165 63 F HN 0.713 9.176 8.300 0.476 0.123 0.442 64 E N 5.399 125.597 120.200 -0.004 0.000 2.384 64 E HA -0.137 4.358 4.350 0.084 -0.094 0.266 64 E C -1.123 175.471 176.600 -0.010 0.000 1.012 64 E CA 0.907 57.301 56.400 -0.010 0.000 0.901 64 E CB 0.548 30.214 29.700 -0.056 0.000 0.967 64 E HN 0.200 8.540 8.360 -0.033 0.000 0.435 65 Y N 3.973 124.174 120.300 -0.164 0.000 2.782 65 Y HA 0.116 4.535 4.550 -0.218 0.000 0.329 65 Y C -0.370 175.473 175.900 -0.096 0.000 1.192 65 Y CA -1.393 56.627 58.100 -0.134 0.000 1.216 65 Y CB 2.569 41.014 38.460 -0.026 0.000 1.447 65 Y HN 0.774 9.083 8.280 0.232 0.110 0.616 66 D N 1.501 121.948 120.400 0.079 0.000 2.598 66 D HA -0.214 4.415 4.640 -0.018 0.000 0.231 66 D C 0.841 177.172 176.300 0.051 0.000 1.127 66 D CA 0.996 55.011 54.000 0.025 0.000 1.126 66 D CB -1.643 39.165 40.800 0.012 0.000 1.124 66 D HN 0.325 8.750 8.370 0.091 0.000 0.485 67 G N 3.240 112.065 108.800 0.041 0.000 2.212 67 G HA2 -0.279 3.694 3.960 0.022 0.000 0.255 67 G HA3 -0.279 3.695 3.960 0.025 0.000 0.255 67 G C -1.443 173.485 174.900 0.046 0.000 1.062 67 G CA 0.265 45.385 45.100 0.033 0.000 0.815 67 G HN 0.393 8.663 8.290 0.028 0.038 0.497 68 V N -3.679 116.279 119.914 0.072 0.000 3.120 68 V HA 0.118 4.253 4.120 0.025 0.000 0.303 68 V C -2.164 173.943 176.094 0.022 0.000 1.238 68 V CA -1.832 60.496 62.300 0.047 0.000 1.008 68 V CB 3.232 35.088 31.823 0.055 0.000 1.064 68 V HN -0.894 7.255 8.190 0.101 0.101 0.434 69 K N 2.502 122.883 120.400 -0.032 0.000 2.110 69 K HA 0.279 4.597 4.320 -0.005 0.000 0.263 69 K C -1.655 174.842 176.600 -0.172 0.000 0.975 69 K CA -0.559 55.700 56.287 -0.047 0.000 0.895 69 K CB 1.930 34.424 32.500 -0.009 0.000 1.060 69 K HN -0.152 8.082 8.250 -0.027 0.000 0.448 70 V N 0.711 120.537 119.914 -0.147 0.000 3.087 70 V HA 0.791 5.013 4.120 -0.224 -0.237 0.306 70 V C -1.878 174.240 176.094 0.039 0.000 1.187 70 V CA -1.692 60.480 62.300 -0.214 0.000 0.999 70 V CB 4.389 35.758 31.823 -0.755 0.000 1.049 70 V HN -0.419 7.766 8.190 -0.008 0.000 0.431 71 V N -0.174 119.756 119.914 0.026 0.000 3.114 71 V HA 0.875 5.327 4.120 0.132 -0.252 0.308 71 V C -2.177 173.906 176.094 -0.019 0.000 1.168 71 V CA -2.655 59.676 62.300 0.052 0.000 1.015 71 V CB 4.156 35.989 31.823 0.017 0.000 1.050 71 V HN 1.179 9.236 8.190 -0.030 0.115 0.433 72 I N 0.158 120.683 120.570 -0.075 0.000 2.607 72 I HA 0.151 4.186 4.170 -0.226 0.000 0.290 72 I C -1.357 174.635 176.117 -0.207 0.000 1.129 72 I CA -0.952 60.204 61.300 -0.240 0.000 1.042 72 I CB 4.254 41.945 38.000 -0.515 0.000 1.242 72 I HN -0.680 7.537 8.210 -0.018 -0.017 0.421 73 D N 6.737 127.026 120.400 -0.185 0.000 2.346 73 D HA 0.143 4.931 4.640 -0.067 -0.188 0.236 73 D C -0.334 175.890 176.300 -0.126 0.000 1.259 73 D CA 0.166 54.101 54.000 -0.108 0.000 0.898 73 D CB 0.481 41.234 40.800 -0.078 0.000 1.178 73 D HN -0.339 7.909 8.370 -0.203 0.000 0.457 74 P HA -0.037 4.291 4.420 -0.152 0.000 0.227 74 P C -0.770 176.516 177.300 -0.022 0.000 1.161 74 P CA 2.106 65.184 63.100 -0.035 0.000 0.788 74 P CB 0.153 31.889 31.700 0.060 0.000 0.822 75 F N -2.507 117.371 119.950 -0.121 0.000 2.387 75 F HA -0.128 4.369 4.527 -0.050 0.000 0.294 75 F C 0.970 176.737 175.800 -0.056 0.000 1.093 75 F CA 2.182 60.139 58.000 -0.071 0.000 1.420 75 F CB 0.138 39.103 39.000 -0.058 0.000 1.086 75 F HN -0.208 8.231 8.300 0.273 0.025 0.531 76 S N -1.449 114.261 115.700 0.016 0.000 2.501 76 S HA -0.104 4.374 4.470 0.014 0.000 0.220 76 S C 1.892 176.364 174.600 -0.213 0.000 0.997 76 S CA 1.799 59.937 58.200 -0.104 0.000 0.919 76 S CB -0.398 62.642 63.200 -0.267 0.000 0.778 76 S HN -0.370 7.841 8.310 -0.013 0.091 0.523 77 M N 4.042 123.442 119.600 -0.332 0.000 2.080 77 M HA -0.093 3.885 4.480 -0.837 0.000 0.260 77 M C -1.702 174.364 176.300 -0.389 0.000 1.068 77 M CA 4.937 59.888 55.300 -0.583 0.000 1.109 77 M CB -2.451 29.727 32.600 -0.703 0.000 1.342 77 M HN -0.048 7.870 8.290 -0.269 0.210 0.405 78 P HA -0.072 4.252 4.420 -0.161 0.000 0.245 78 P C -0.244 177.002 177.300 -0.090 0.000 1.212 78 P CA 1.199 64.203 63.100 -0.159 0.000 0.774 78 P CB -0.811 30.781 31.700 -0.179 0.000 0.999 79 Y N -0.583 119.643 120.300 -0.123 0.000 2.458 79 Y HA 0.019 4.576 4.550 0.012 0.000 0.256 79 Y C -0.330 175.614 175.900 0.073 0.000 1.159 79 Y CA 0.754 58.846 58.100 -0.014 0.000 1.261 79 Y CB 1.634 40.089 38.460 -0.008 0.000 1.119 79 Y HN -0.349 7.708 8.280 0.032 0.242 0.524 80 V N -8.085 111.917 119.914 0.146 0.000 3.426 80 V HA 0.191 4.561 4.120 0.418 0.000 0.461 80 V C -1.539 174.761 176.094 0.344 0.000 1.576 80 V CA -1.403 61.065 62.300 0.279 0.000 1.732 80 V CB 0.734 32.627 31.823 0.116 0.000 1.199 80 V HN -0.623 7.413 8.190 0.006 0.158 0.603 81 N N 3.310 122.132 118.700 0.204 0.000 2.412 81 N HA -0.277 4.655 4.740 0.319 0.000 0.279 81 N C 1.082 176.754 175.510 0.270 0.000 1.287 81 N CA 1.461 54.648 53.050 0.228 0.000 0.948 81 N CB -1.342 37.193 38.487 0.080 0.000 1.255 81 N HN -0.458 7.987 8.380 0.107 0.000 0.485 82 G N 5.534 114.537 108.800 0.338 0.000 2.212 82 G HA2 -0.422 3.619 3.960 0.090 0.000 0.267 82 G HA3 -0.422 3.605 3.960 0.111 0.000 0.267 82 G C -0.928 174.106 174.900 0.223 0.000 1.002 82 G CA 0.798 46.011 45.100 0.188 0.000 0.729 82 G HN 0.418 9.000 8.290 0.488 0.000 0.517 83 A N -1.324 121.744 122.820 0.414 0.000 2.280 83 A HA -0.115 4.329 4.320 0.206 0.000 0.268 83 A C -2.235 175.466 177.584 0.195 0.000 1.111 83 A CA 0.075 52.323 52.037 0.353 0.000 0.814 83 A CB 1.865 21.141 19.000 0.460 0.000 1.093 83 A HN -0.515 7.772 8.150 0.563 0.201 0.498 84 E N -2.083 118.179 120.200 0.104 0.000 2.210 84 E HA 0.843 5.135 4.350 -0.443 -0.208 0.266 84 E C -1.718 174.917 176.600 0.057 0.000 0.883 84 E CA -1.842 54.496 56.400 -0.103 0.000 0.761 84 E CB 3.975 33.627 29.700 -0.079 0.000 1.156 84 E HN -0.198 8.260 8.360 0.163 0.000 0.412 85 L N 6.372 127.608 121.223 0.022 0.000 2.318 85 L HA 0.609 5.168 4.340 0.195 -0.103 0.277 85 L C -2.125 174.843 176.870 0.163 0.000 1.008 85 L CA -0.798 54.171 54.840 0.214 0.000 0.846 85 L CB 2.080 44.448 42.059 0.515 0.000 1.220 85 L HN 0.016 8.111 8.230 -0.225 0.000 0.423 86 D N 7.340 127.821 120.400 0.135 0.000 2.428 86 D HA 0.179 4.889 4.640 0.117 0.000 0.221 86 D C -1.408 174.992 176.300 0.167 0.000 1.123 86 D CA -1.336 52.737 54.000 0.121 0.000 0.869 86 D CB 1.061 41.896 40.800 0.059 0.000 1.032 86 D HN 0.106 8.458 8.370 0.113 0.086 0.506 87 Y N 5.326 125.660 120.300 0.056 0.000 2.365 87 Y HA -0.035 4.527 4.550 0.021 0.000 0.340 87 Y C -0.566 175.331 175.900 -0.005 0.000 1.016 87 Y CA 0.941 59.062 58.100 0.037 0.000 1.196 87 Y CB 0.892 39.403 38.460 0.085 0.000 1.167 87 Y HN -0.287 8.194 8.280 0.336 0.000 0.509 88 V N 6.835 126.609 119.914 -0.233 0.000 2.953 88 V HA -0.053 4.031 4.120 -0.060 0.000 0.304 88 V C -0.850 175.147 176.094 -0.162 0.000 1.073 88 V CA -0.006 62.195 62.300 -0.165 0.000 1.064 88 V CB 1.743 33.450 31.823 -0.193 0.000 1.047 88 V HN -0.190 7.727 8.190 -0.454 0.000 0.478 89 V N 4.213 124.089 119.914 -0.064 0.000 2.483 89 V HA 0.439 4.700 4.120 -0.034 -0.161 0.297 89 V C -1.434 174.649 176.094 -0.017 0.000 1.027 89 V CA -1.404 60.883 62.300 -0.021 0.000 0.855 89 V CB 1.866 33.709 31.823 0.034 0.000 0.995 89 V HN 0.262 8.426 8.190 -0.044 0.000 0.424 90 D N 5.580 125.978 120.400 -0.004 0.000 2.738 90 D HA 0.126 4.792 4.640 0.043 0.000 0.308 90 D C -0.682 175.700 176.300 0.138 0.000 1.311 90 D CA -0.464 53.563 54.000 0.045 0.000 0.799 90 D CB 2.690 43.501 40.800 0.018 0.000 1.332 90 D HN -0.150 8.086 8.370 -0.011 0.127 0.441 91 F N -0.611 119.316 119.950 -0.039 0.000 1.398 91 F HA -0.455 4.060 4.527 -0.020 0.000 0.069 91 F C -0.802 174.988 175.800 -0.016 0.000 0.152 91 F CA 1.901 59.885 58.000 -0.027 0.000 0.300 91 F CB -0.120 38.860 39.000 -0.033 0.000 0.715 91 F HN -0.021 8.424 8.300 0.243 0.000 0.665 92 M N 2.555 122.026 119.600 -0.215 0.000 2.652 92 M HA -0.071 4.299 4.480 -0.182 0.000 0.226 92 M C -0.451 175.858 176.300 0.016 0.000 1.244 92 M CA 0.397 55.588 55.300 -0.182 0.000 0.986 92 M CB 0.005 32.422 32.600 -0.305 0.000 1.666 92 M HN -0.091 8.015 8.290 -0.306 0.000 0.460 93 G N -1.953 106.890 108.800 0.071 0.000 3.141 93 G HA2 0.081 4.093 3.960 0.087 0.000 0.140 93 G HA3 0.081 4.091 3.960 0.083 0.000 0.140 93 G C -2.229 172.674 174.900 0.005 0.000 1.162 93 G CA 1.243 46.385 45.100 0.070 0.000 1.485 93 G HN 0.167 8.299 8.290 0.095 0.215 0.713 94 G N -0.589 108.142 108.800 -0.116 0.000 2.512 94 G HA2 0.044 3.975 3.960 -0.164 0.000 0.181 94 G HA3 0.044 4.063 3.960 -0.317 -0.249 0.181 94 G C -1.857 172.706 174.900 -0.562 0.000 1.173 94 G CA 0.172 45.104 45.100 -0.280 0.000 0.988 94 G HN -0.459 7.761 8.290 -0.116 0.000 0.485 95 G N -2.035 106.271 108.800 -0.822 0.000 2.949 95 G HA2 0.469 3.668 3.960 -1.268 0.000 0.285 95 G HA3 0.469 4.083 3.960 -0.577 0.000 0.285 95 G C -2.425 171.673 174.900 -1.337 0.000 1.395 95 G CA -1.049 43.434 45.100 -1.028 0.000 0.901 95 G HN -0.495 7.231 8.290 -0.769 0.102 0.519 96 F N -1.490 118.285 119.950 -0.292 0.000 2.496 96 F HA 0.307 4.667 4.527 -0.278 0.000 0.341 96 F C -1.470 174.259 175.800 -0.117 0.000 1.134 96 F CA -1.043 56.833 58.000 -0.207 0.000 0.968 96 F CB 1.783 40.721 39.000 -0.103 0.000 1.205 96 F HN 0.189 8.327 8.300 -0.269 0.000 0.436 97 T N 4.260 118.845 114.554 0.052 0.000 2.886 97 T HA 0.304 4.683 4.350 0.049 0.000 0.292 97 T C -2.300 172.436 174.700 0.060 0.000 1.012 97 T CA -0.618 61.508 62.100 0.043 0.000 0.982 97 T CB 3.453 72.328 68.868 0.012 0.000 1.018 97 T HN 0.023 8.299 8.240 0.059 0.000 0.451 98 I N 3.845 124.447 120.570 0.053 0.000 2.619 98 I HA 0.325 4.682 4.170 0.104 -0.125 0.292 98 I C -2.040 174.133 176.117 0.093 0.000 1.100 98 I CA -2.039 59.311 61.300 0.083 0.000 1.043 98 I CB 3.339 41.378 38.000 0.065 0.000 1.239 98 I HN 0.360 8.602 8.210 0.054 0.000 0.420 99 R N 6.465 127.023 120.500 0.096 0.000 2.599 99 R HA 0.405 4.789 4.340 0.074 0.000 0.295 99 R C -2.235 174.118 176.300 0.089 0.000 0.963 99 R CA -1.611 54.534 56.100 0.076 0.000 0.883 99 R CB 3.396 33.725 30.300 0.048 0.000 1.171 99 R HN 0.595 8.927 8.270 0.102 0.000 0.450 100 N N 2.600 121.346 118.700 0.078 0.000 2.399 100 N HA 0.318 5.113 4.740 0.091 0.000 0.280 100 N C -2.211 173.328 175.510 0.047 0.000 1.008 100 N CA -2.979 50.117 53.050 0.076 0.000 0.894 100 N CB 1.599 40.133 38.487 0.079 0.000 1.273 100 N HN 0.250 8.670 8.380 0.067 0.000 0.486 101 P HA 0.000 4.434 4.420 0.023 0.000 0.216 101 P CA 0.000 63.116 63.100 0.026 0.000 0.800 101 P CB 0.000 31.713 31.700 0.021 0.000 0.726