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 1trv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DAQDVASEAE VKATPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.334 55.300 0.058 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 V N -2.273 117.715 119.914 0.122 0.000 3.182 2 V HA 0.842 5.323 4.120 0.225 -0.227 0.308 2 V C -1.243 174.934 176.094 0.139 0.000 1.240 2 V CA -2.115 60.294 62.300 0.181 0.000 1.063 2 V CB 3.003 34.970 31.823 0.240 0.000 1.076 2 V HN -0.098 8.155 8.190 0.107 0.000 0.446 3 K N 1.423 121.906 120.400 0.138 0.000 2.588 3 K HA 0.315 4.680 4.320 0.074 0.000 0.250 3 K C -1.536 175.107 176.600 0.071 0.000 0.972 3 K CA -0.655 55.682 56.287 0.084 0.000 0.821 3 K CB 3.006 35.539 32.500 0.055 0.000 1.249 3 K HN 0.159 8.516 8.250 0.180 0.000 0.442 4 Q N 6.887 126.718 119.800 0.052 0.000 2.288 4 Q HA 0.136 4.696 4.340 0.018 -0.209 0.258 4 Q C -0.443 175.566 176.000 0.015 0.000 0.957 4 Q CA -0.099 55.719 55.803 0.026 0.000 0.919 4 Q CB 0.733 29.484 28.738 0.023 0.000 1.185 4 Q HN 0.269 8.570 8.270 0.052 0.000 0.408 5 I N 6.882 127.450 120.570 -0.003 0.000 2.365 5 I HA 0.036 4.227 4.170 0.034 0.000 0.291 5 I C -0.066 176.054 176.117 0.004 0.000 1.004 5 I CA -2.228 59.081 61.300 0.016 0.000 1.311 5 I CB -0.289 37.730 38.000 0.032 0.000 1.401 5 I HN 0.223 8.413 8.210 -0.034 0.000 0.491 6 E N 4.894 125.105 120.200 0.018 0.000 2.216 6 E HA -0.115 4.239 4.350 0.007 0.000 0.192 6 E C -0.659 175.950 176.600 0.015 0.000 0.973 6 E CA 2.156 58.564 56.400 0.013 0.000 0.851 6 E CB 1.056 30.765 29.700 0.015 0.000 0.804 6 E HN 0.622 8.998 8.360 0.028 0.000 0.477 7 S N -6.383 109.333 115.700 0.027 0.000 3.003 7 S HA 0.288 5.075 4.470 0.012 -0.311 0.313 7 S C -0.696 173.935 174.600 0.052 0.000 1.230 7 S CA -0.958 57.257 58.200 0.025 0.000 0.977 7 S CB 2.186 65.399 63.200 0.021 0.000 1.340 7 S HN -0.890 7.444 8.310 0.040 0.000 0.608 8 K N 0.899 121.327 120.400 0.046 0.000 2.228 8 K HA -0.052 4.338 4.320 0.117 0.000 0.202 8 K C 1.793 178.468 176.600 0.126 0.000 1.051 8 K CA 2.666 59.007 56.287 0.090 0.000 0.960 8 K CB 0.111 32.639 32.500 0.046 0.000 0.743 8 K HN 0.136 8.495 8.250 0.028 -0.092 0.458 9 T N 2.018 116.616 114.554 0.074 0.000 2.684 9 T HA -0.415 3.966 4.350 0.051 0.000 0.267 9 T C 1.338 176.071 174.700 0.055 0.000 1.036 9 T CA 4.979 67.112 62.100 0.055 0.000 1.148 9 T CB -0.538 68.350 68.868 0.033 0.000 0.863 9 T HN -0.415 7.835 8.240 0.054 0.022 0.436 10 A N 0.735 123.592 122.820 0.062 0.000 1.969 10 A HA -0.083 4.394 4.320 0.017 -0.147 0.218 10 A C 1.280 178.897 177.584 0.055 0.000 1.169 10 A CA 2.189 54.253 52.037 0.044 0.000 0.635 10 A CB -0.710 18.316 19.000 0.043 0.000 0.810 10 A HN -0.369 7.819 8.150 0.063 0.000 0.445 11 F N -0.206 119.712 119.950 -0.053 0.000 2.069 11 F HA -0.468 4.002 4.527 -0.096 0.000 0.298 11 F C 1.529 177.275 175.800 -0.090 0.000 1.113 11 F CA 3.513 61.462 58.000 -0.084 0.000 1.214 11 F CB 0.120 39.069 39.000 -0.085 0.000 0.978 11 F HN -0.712 7.620 8.300 0.232 0.107 0.474 12 Q N -2.139 117.648 119.800 -0.021 0.000 2.050 12 Q HA -0.443 3.770 4.340 -0.212 0.000 0.202 12 Q C 2.655 178.566 176.000 -0.147 0.000 0.980 12 Q CA 3.511 59.246 55.803 -0.114 0.000 0.840 12 Q CB -0.133 28.608 28.738 0.004 0.000 0.898 12 Q HN -0.007 8.351 8.270 0.146 0.000 0.424 13 E N -0.621 119.529 120.200 -0.084 0.000 2.153 13 E HA -0.343 3.968 4.350 -0.065 0.000 0.194 13 E C 2.250 178.782 176.600 -0.112 0.000 0.988 13 E CA 2.593 58.948 56.400 -0.075 0.000 0.811 13 E CB -0.328 29.349 29.700 -0.038 0.000 0.746 13 E HN -0.487 7.849 8.360 -0.041 0.000 0.466 14 A N -0.193 122.529 122.820 -0.164 0.000 1.898 14 A HA -0.183 4.067 4.320 -0.116 0.000 0.216 14 A C 2.054 179.499 177.584 -0.232 0.000 1.181 14 A CA 2.993 54.919 52.037 -0.184 0.000 0.620 14 A CB -0.599 18.269 19.000 -0.219 0.000 0.819 14 A HN 0.227 8.054 8.150 -0.170 0.221 0.442 15 L N -3.086 117.928 121.223 -0.347 0.000 2.275 15 L HA -0.420 3.759 4.340 -0.269 0.000 0.215 15 L C 1.883 178.657 176.870 -0.160 0.000 1.119 15 L CA 2.546 57.210 54.840 -0.293 0.000 0.790 15 L CB -0.487 41.345 42.059 -0.379 0.000 0.919 15 L HN -0.372 7.587 8.230 -0.450 0.000 0.443 16 D N -0.774 119.545 120.400 -0.134 0.000 2.103 16 D HA -0.320 4.279 4.640 -0.068 0.000 0.199 16 D C 1.355 177.616 176.300 -0.064 0.000 0.978 16 D CA 3.049 57.001 54.000 -0.080 0.000 0.829 16 D CB 0.314 41.076 40.800 -0.064 0.000 0.981 16 D HN -0.624 7.492 8.370 -0.156 0.160 0.464 17 A N -2.121 120.658 122.820 -0.069 0.000 2.066 17 A HA -0.101 4.196 4.320 -0.038 0.000 0.218 17 A C 1.572 179.126 177.584 -0.051 0.000 1.157 17 A CA 1.999 54.006 52.037 -0.050 0.000 0.670 17 A CB -0.547 18.426 19.000 -0.045 0.000 0.804 17 A HN -0.626 7.474 8.150 -0.083 0.000 0.453 18 A N -3.492 119.286 122.820 -0.070 0.000 1.969 18 A HA -0.288 3.996 4.320 -0.060 0.000 0.218 18 A C 0.417 177.974 177.584 -0.044 0.000 1.169 18 A CA 1.495 53.494 52.037 -0.065 0.000 0.635 18 A CB 0.257 19.205 19.000 -0.085 0.000 0.810 18 A HN -0.618 7.338 8.150 -0.091 0.139 0.445 19 G N -2.281 106.495 108.800 -0.040 0.000 3.031 19 G HA2 -0.429 3.517 3.960 -0.023 0.000 0.289 19 G HA3 -0.429 3.519 3.960 -0.020 0.000 0.289 19 G C -0.451 174.440 174.900 -0.016 0.000 1.393 19 G CA 1.461 46.547 45.100 -0.024 0.000 1.010 19 G HN -0.495 7.751 8.290 -0.050 0.015 0.579 20 D N 3.423 123.817 120.400 -0.010 0.000 2.497 20 D HA 0.270 4.914 4.640 0.007 0.000 0.256 20 D C -0.471 175.832 176.300 0.004 0.000 1.273 20 D CA -0.529 53.472 54.000 0.002 0.000 0.812 20 D CB 1.978 42.781 40.800 0.006 0.000 1.190 20 D HN -0.162 8.200 8.370 -0.012 0.000 0.524 21 K N -0.342 120.054 120.400 -0.008 0.000 2.118 21 K HA 0.075 4.394 4.320 -0.001 0.000 0.240 21 K C -0.059 176.533 176.600 -0.013 0.000 1.035 21 K CA -0.256 56.024 56.287 -0.012 0.000 0.899 21 K CB 0.876 33.359 32.500 -0.028 0.000 1.085 21 K HN -0.906 7.334 8.250 -0.016 0.000 0.498 22 L N -0.937 120.275 121.223 -0.019 0.000 2.482 22 L HA -0.103 4.263 4.340 0.044 0.000 0.273 22 L C -0.326 176.502 176.870 -0.070 0.000 1.228 22 L CA 0.875 55.710 54.840 -0.009 0.000 0.827 22 L CB 1.080 43.134 42.059 -0.007 0.000 1.099 22 L HN 0.338 8.555 8.230 -0.021 0.000 0.494 23 V N 2.065 121.964 119.914 -0.025 0.000 2.555 23 V HA 0.304 4.501 4.120 -0.171 -0.179 0.283 23 V C -1.182 174.923 176.094 0.019 0.000 1.020 23 V CA -0.560 61.710 62.300 -0.050 0.000 0.883 23 V CB 1.306 33.135 31.823 0.010 0.000 1.030 23 V HN -0.187 8.035 8.190 0.053 0.000 0.448 24 V N 8.156 128.006 119.914 -0.108 0.000 3.036 24 V HA 0.748 4.995 4.120 -0.131 -0.206 0.308 24 V C -0.438 175.817 176.094 0.269 0.000 1.070 24 V CA -1.488 60.805 62.300 -0.013 0.000 1.056 24 V CB 1.570 33.390 31.823 -0.004 0.000 1.084 24 V HN 0.219 8.228 8.190 -0.301 0.000 0.471 25 V N 1.409 121.503 119.914 0.301 0.000 2.808 25 V HA 0.139 4.372 4.120 0.189 0.000 0.308 25 V C -2.524 173.521 176.094 -0.082 0.000 1.099 25 V CA -1.129 61.294 62.300 0.205 0.000 0.920 25 V CB 4.018 36.076 31.823 0.391 0.000 1.014 25 V HN -0.099 8.230 8.190 0.232 0.000 0.425 26 D N 5.037 125.128 120.400 -0.515 0.000 2.392 26 D HA 0.356 4.573 4.640 -0.900 -0.118 0.228 26 D C -1.217 174.692 176.300 -0.652 0.000 1.074 26 D CA -1.617 51.865 54.000 -0.864 0.000 0.838 26 D CB 1.481 41.426 40.800 -1.424 0.000 1.067 26 D HN -0.135 7.995 8.370 -0.400 0.000 0.511 27 F N 7.270 126.903 119.950 -0.529 0.000 2.303 27 F HA 0.346 4.897 4.527 -0.235 -0.165 0.368 27 F C -0.550 175.043 175.800 -0.345 0.000 1.105 27 F CA -0.172 57.627 58.000 -0.335 0.000 1.153 27 F CB 0.145 38.981 39.000 -0.274 0.000 1.362 27 F HN 0.428 8.513 8.300 -0.358 0.000 0.511 28 S N 3.445 119.045 115.700 -0.167 0.000 2.795 28 S HA 0.343 4.710 4.470 -0.173 0.000 0.308 28 S C -2.179 172.364 174.600 -0.096 0.000 1.098 28 S CA -1.293 56.813 58.200 -0.158 0.000 0.934 28 S CB 3.191 66.287 63.200 -0.173 0.000 1.300 28 S HN -0.197 7.992 8.310 -0.202 0.000 0.566 29 A N -2.036 120.672 122.820 -0.186 0.000 2.375 29 A HA 0.552 5.013 4.320 -0.005 -0.144 0.295 29 A C -0.905 176.438 177.584 -0.401 0.000 1.066 29 A CA -1.257 50.615 52.037 -0.275 0.000 0.722 29 A CB 2.193 20.822 19.000 -0.617 0.000 1.206 29 A HN 0.191 8.204 8.150 -0.227 0.000 0.435 30 T N 3.338 117.792 114.554 -0.167 0.000 2.732 30 T HA -0.122 4.155 4.350 -0.121 0.000 0.261 30 T C 1.374 175.992 174.700 -0.136 0.000 1.040 30 T CA 2.046 64.087 62.100 -0.098 0.000 1.145 30 T CB 0.630 69.522 68.868 0.040 0.000 0.866 30 T HN 0.028 8.495 8.240 0.029 -0.210 0.427 31 W N -2.157 119.138 121.300 -0.008 0.000 2.359 31 W HA -0.197 4.461 4.660 -0.004 0.000 0.275 31 W C -0.855 175.661 176.519 -0.004 0.000 1.217 31 W CA 0.048 57.390 57.345 -0.006 0.000 1.196 31 W CB -1.115 28.341 29.460 -0.007 0.000 1.129 31 W HN -0.346 8.073 8.180 0.399 0.000 0.566 32 C N -0.852 117.865 119.300 -0.971 0.000 2.459 32 C HA 0.078 4.189 4.460 -0.582 0.000 0.374 32 C C 0.303 175.070 174.990 -0.372 0.000 1.241 32 C CA -0.675 57.851 59.018 -0.820 0.000 2.352 32 C CB 2.803 29.819 27.740 -1.207 0.000 2.490 32 C HN -0.701 6.544 8.230 -1.375 0.160 0.583 33 G N 1.508 110.170 108.800 -0.231 0.000 2.615 33 G HA2 0.091 3.986 3.960 -0.107 0.000 0.213 33 G HA3 0.091 4.001 3.960 -0.083 0.000 0.213 33 G C -1.066 173.764 174.900 -0.116 0.000 1.215 33 G CA 1.032 46.057 45.100 -0.126 0.000 0.843 33 G HN 0.361 8.518 8.290 -0.222 0.000 0.571 34 P HA -0.180 4.210 4.420 -0.050 0.000 0.214 34 P C 1.103 178.344 177.300 -0.098 0.000 1.163 34 P CA 1.666 64.717 63.100 -0.081 0.000 0.889 34 P CB -0.169 31.487 31.700 -0.073 0.000 0.790 35 C N -5.563 113.641 119.300 -0.161 0.000 2.419 35 C HA -0.236 4.155 4.460 -0.114 0.000 0.283 35 C C 1.397 176.306 174.990 -0.135 0.000 1.373 35 C CA 2.760 61.680 59.018 -0.165 0.000 1.781 35 C CB -0.075 27.508 27.740 -0.260 0.000 1.886 35 C HN -0.417 7.688 8.230 -0.208 0.000 0.520 36 K N -0.761 119.556 120.400 -0.138 0.000 2.323 36 K HA -0.049 4.224 4.320 -0.077 0.000 0.197 36 K C 1.244 177.840 176.600 -0.008 0.000 1.043 36 K CA 1.739 57.976 56.287 -0.084 0.000 0.997 36 K CB 0.199 32.635 32.500 -0.108 0.000 0.807 36 K HN -0.252 7.719 8.250 -0.164 0.181 0.497 37 M N -0.260 119.339 119.600 -0.000 0.000 2.557 37 M HA -0.227 4.293 4.480 0.067 0.000 0.259 37 M C 1.256 177.644 176.300 0.147 0.000 1.086 37 M CA 3.148 58.486 55.300 0.062 0.000 1.096 37 M CB 0.248 32.873 32.600 0.041 0.000 1.424 37 M HN -0.051 8.094 8.290 -0.036 0.123 0.488 38 I N -2.431 118.210 120.570 0.118 0.000 3.875 38 I HA -0.019 4.299 4.170 0.246 0.000 0.329 38 I C -0.234 176.076 176.117 0.322 0.000 1.295 38 I CA -0.224 61.193 61.300 0.194 0.000 1.129 38 I CB -0.899 37.147 38.000 0.077 0.000 1.008 38 I HN -0.347 7.829 8.210 0.053 0.065 0.413 39 K N 1.013 121.557 120.400 0.240 0.000 2.228 39 K HA 0.076 4.580 4.320 0.307 0.000 0.202 39 K C -1.029 175.742 176.600 0.285 0.000 1.051 39 K CA 4.359 60.794 56.287 0.247 0.000 0.960 39 K CB -2.111 30.462 32.500 0.122 0.000 0.743 39 K HN -0.387 7.792 8.250 0.169 0.172 0.458 40 P HA 0.019 4.486 4.420 0.079 0.000 0.233 40 P C -0.014 177.315 177.300 0.048 0.000 1.167 40 P CA 1.463 64.621 63.100 0.097 0.000 0.770 40 P CB -0.554 31.140 31.700 -0.011 0.000 0.837 41 F N -3.555 116.479 119.950 0.140 0.000 2.164 41 F HA -0.137 4.428 4.527 0.064 0.000 0.287 41 F C 2.125 177.987 175.800 0.103 0.000 1.086 41 F CA 3.102 61.168 58.000 0.110 0.000 1.249 41 F CB 0.172 39.248 39.000 0.126 0.000 1.059 41 F HN -0.954 7.642 8.300 0.594 0.061 0.490 42 F N 1.659 121.774 119.950 0.275 0.000 2.069 42 F HA -0.474 4.076 4.527 0.038 0.000 0.298 42 F C 1.483 177.269 175.800 -0.023 0.000 1.113 42 F CA 3.357 61.437 58.000 0.133 0.000 1.214 42 F CB 0.191 39.379 39.000 0.314 0.000 0.978 42 F HN -0.670 8.017 8.300 0.645 0.000 0.474 43 H N -1.483 117.613 119.070 0.045 0.000 2.543 43 H HA -0.280 4.137 4.556 -0.231 0.000 0.286 43 H C 1.363 176.534 175.328 -0.262 0.000 1.037 43 H CA 2.184 58.157 56.048 -0.126 0.000 1.250 43 H CB -0.006 29.782 29.762 0.043 0.000 1.373 43 H HN -0.172 8.399 8.280 0.484 0.000 0.580 44 S N -0.681 114.875 115.700 -0.239 0.000 2.368 44 S HA -0.233 4.098 4.470 -0.233 0.000 0.224 44 S C 1.705 176.058 174.600 -0.413 0.000 1.029 44 S CA 3.256 61.293 58.200 -0.272 0.000 0.988 44 S CB 0.113 63.210 63.200 -0.173 0.000 0.838 44 S HN -0.291 7.751 8.310 -0.084 0.218 0.462 45 L N -0.060 120.818 121.223 -0.575 0.000 2.187 45 L HA -0.344 3.901 4.340 -0.157 0.000 0.213 45 L C 1.837 178.255 176.870 -0.754 0.000 1.100 45 L CA 2.389 56.850 54.840 -0.633 0.000 0.765 45 L CB -0.799 40.564 42.059 -1.161 0.000 0.904 45 L HN -0.351 7.430 8.230 -0.599 0.090 0.437 46 S N -1.136 114.018 115.700 -0.911 0.000 2.365 46 S HA -0.415 3.926 4.470 -0.215 0.000 0.225 46 S C 1.624 176.096 174.600 -0.213 0.000 1.039 46 S CA 3.830 61.746 58.200 -0.474 0.000 1.033 46 S CB -0.686 62.182 63.200 -0.553 0.000 0.887 46 S HN -0.595 6.961 8.310 -1.008 0.149 0.447 47 E N -1.145 118.892 120.200 -0.271 0.000 2.340 47 E HA -0.068 4.218 4.350 -0.107 0.000 0.194 47 E C 1.644 178.151 176.600 -0.155 0.000 0.996 47 E CA 1.175 57.478 56.400 -0.161 0.000 0.869 47 E CB 0.060 29.667 29.700 -0.156 0.000 0.835 47 E HN -0.699 7.429 8.360 -0.386 0.000 0.493 48 K N -0.982 119.299 120.400 -0.199 0.000 2.305 48 K HA -0.116 4.032 4.320 -0.287 0.000 0.199 48 K C 0.846 177.155 176.600 -0.484 0.000 1.047 48 K CA 1.403 57.502 56.287 -0.313 0.000 0.976 48 K CB 1.141 33.457 32.500 -0.307 0.000 0.765 48 K HN -0.684 7.342 8.250 -0.223 0.090 0.474 49 Y N 0.522 120.817 120.300 -0.009 0.000 2.662 49 Y HA 0.170 4.761 4.550 0.070 0.000 0.358 49 Y C -0.792 175.203 175.900 0.157 0.000 1.041 49 Y CA -2.055 56.112 58.100 0.112 0.000 1.184 49 Y CB 0.335 38.947 38.460 0.255 0.000 1.114 49 Y HN 0.145 8.327 8.280 0.048 0.127 0.650 50 S N 1.042 116.830 115.700 0.147 0.000 2.595 50 S HA -0.141 4.410 4.470 0.135 0.000 0.235 50 S C 0.832 175.494 174.600 0.105 0.000 0.974 50 S CA 1.576 59.842 58.200 0.111 0.000 0.942 50 S CB 0.086 63.309 63.200 0.039 0.000 0.766 50 S HN 0.131 8.469 8.310 0.047 0.000 0.536 51 N N -0.434 118.349 118.700 0.140 0.000 2.268 51 N HA 0.091 4.861 4.740 0.049 0.000 0.204 51 N C -1.408 174.124 175.510 0.036 0.000 1.124 51 N CA 0.081 53.182 53.050 0.085 0.000 0.838 51 N CB 0.481 39.030 38.487 0.104 0.000 0.994 51 N HN -0.251 8.156 8.380 0.211 0.099 0.489 52 V N -0.849 119.068 119.914 0.005 0.000 2.876 52 V HA 0.085 4.060 4.120 -0.241 0.000 0.312 52 V C -1.394 174.391 176.094 -0.515 0.000 1.085 52 V CA -1.777 60.341 62.300 -0.304 0.000 0.945 52 V CB 3.811 35.349 31.823 -0.476 0.000 1.017 52 V HN -0.508 7.668 8.190 0.120 0.086 0.428 53 I N 4.419 124.663 120.570 -0.543 0.000 2.304 53 I HA 0.120 4.168 4.170 -0.202 0.000 0.291 53 I C -1.504 174.303 176.117 -0.518 0.000 1.018 53 I CA -1.917 59.164 61.300 -0.365 0.000 1.260 53 I CB -1.074 36.819 38.000 -0.178 0.000 1.390 53 I HN -0.205 7.731 8.210 -0.457 0.000 0.475 54 F N 6.582 126.554 119.950 0.036 0.000 2.436 54 F HA 0.234 5.035 4.527 0.247 -0.126 0.340 54 F C -1.009 174.924 175.800 0.220 0.000 1.113 54 F CA -0.962 57.125 58.000 0.145 0.000 1.022 54 F CB 1.686 40.627 39.000 -0.098 0.000 1.128 54 F HN -0.102 8.256 8.300 0.096 0.000 0.466 55 L N 0.869 122.356 121.223 0.439 0.000 2.335 55 L HA 0.423 4.971 4.340 0.196 -0.090 0.268 55 L C -0.775 176.217 176.870 0.203 0.000 1.016 55 L CA -1.002 53.979 54.840 0.236 0.000 0.805 55 L CB 3.262 45.391 42.059 0.117 0.000 1.311 55 L HN 0.073 8.613 8.230 0.517 0.000 0.456 56 E N 0.803 121.030 120.200 0.046 0.000 2.409 56 E HA 0.312 4.679 4.350 -0.174 -0.121 0.259 56 E C -2.000 174.485 176.600 -0.192 0.000 0.932 56 E CA -1.167 55.192 56.400 -0.068 0.000 0.809 56 E CB 2.212 31.952 29.700 0.066 0.000 1.341 56 E HN 0.105 8.488 8.360 0.037 0.000 0.405 57 V N 6.633 126.287 119.914 -0.434 0.000 2.630 57 V HA 0.129 4.091 4.120 -0.263 0.000 0.305 57 V C -1.907 174.010 176.094 -0.295 0.000 1.046 57 V CA -1.004 61.021 62.300 -0.457 0.000 0.934 57 V CB 2.234 33.464 31.823 -0.989 0.000 1.003 57 V HN 0.369 8.197 8.190 -0.603 0.000 0.451 58 D N 2.645 122.969 120.400 -0.126 0.000 2.344 58 D HA 0.377 5.141 4.640 -0.020 -0.136 0.239 58 D C 1.147 177.485 176.300 0.064 0.000 1.064 58 D CA -1.819 52.174 54.000 -0.012 0.000 0.829 58 D CB 2.371 43.184 40.800 0.022 0.000 1.129 58 D HN 0.468 8.774 8.370 -0.106 0.000 0.506 59 V N 2.544 122.539 119.914 0.135 0.000 3.330 59 V HA -0.157 4.053 4.120 0.150 0.000 0.273 59 V C -0.365 175.806 176.094 0.128 0.000 1.179 59 V CA 1.665 64.061 62.300 0.160 0.000 1.174 59 V CB -0.210 31.729 31.823 0.194 0.000 0.794 59 V HN -0.156 8.114 8.190 0.134 0.000 0.527 60 D N -2.274 118.212 120.400 0.142 0.000 2.431 60 D HA 0.061 4.701 4.640 0.000 0.000 0.235 60 D C 0.901 177.223 176.300 0.036 0.000 0.980 60 D CA 2.769 56.811 54.000 0.070 0.000 0.912 60 D CB 0.655 41.534 40.800 0.133 0.000 1.056 60 D HN -0.132 8.353 8.370 0.165 -0.016 0.494 61 D N -0.485 119.944 120.400 0.049 0.000 2.240 61 D HA -0.014 4.636 4.640 0.017 0.000 0.206 61 D C 0.488 176.797 176.300 0.015 0.000 0.963 61 D CA 1.294 55.309 54.000 0.025 0.000 0.863 61 D CB 1.107 41.922 40.800 0.026 0.000 0.973 61 D HN -0.657 7.925 8.370 0.071 -0.169 0.501 62 A N -0.075 122.756 122.820 0.018 0.000 2.793 62 A HA 0.553 5.122 4.320 0.007 -0.245 0.301 62 A C -0.368 177.232 177.584 0.026 0.000 1.172 62 A CA -1.338 50.706 52.037 0.011 0.000 0.973 62 A CB -0.262 18.732 19.000 -0.010 0.000 1.164 62 A HN -0.004 8.056 8.150 0.028 0.107 0.542 63 Q N -1.320 118.494 119.800 0.023 0.000 2.376 63 Q HA -0.403 4.014 4.340 0.043 -0.051 0.211 63 Q C 0.525 176.529 176.000 0.005 0.000 0.986 63 Q CA 2.768 58.583 55.803 0.021 0.000 0.886 63 Q CB -0.815 27.922 28.738 -0.002 0.000 0.927 63 Q HN 0.173 8.384 8.270 0.016 0.069 0.457 64 D N -1.416 118.983 120.400 -0.000 0.000 2.149 64 D HA -0.211 4.420 4.640 -0.016 0.000 0.201 64 D C 1.265 177.550 176.300 -0.026 0.000 0.972 64 D CA 2.103 56.096 54.000 -0.012 0.000 0.835 64 D CB -0.656 40.139 40.800 -0.008 0.000 0.966 64 D HN 0.093 8.392 8.370 0.003 0.072 0.476 65 V N 0.957 120.857 119.914 -0.023 0.000 2.591 65 V HA -0.308 3.733 4.120 -0.132 0.000 0.249 65 V C 1.376 177.457 176.094 -0.023 0.000 1.053 65 V CA 2.678 64.935 62.300 -0.072 0.000 1.068 65 V CB -0.461 31.296 31.823 -0.110 0.000 0.689 65 V HN -0.215 7.872 8.190 -0.003 0.101 0.462 66 A N -0.130 122.725 122.820 0.058 0.000 1.933 66 A HA -0.361 3.879 4.320 -0.134 0.000 0.218 66 A C 1.739 179.260 177.584 -0.105 0.000 1.175 66 A CA 3.272 55.297 52.037 -0.020 0.000 0.628 66 A CB -0.735 18.297 19.000 0.054 0.000 0.814 66 A HN -0.482 7.636 8.150 0.076 0.077 0.444 67 S N -2.685 112.977 115.700 -0.063 0.000 2.423 67 S HA -0.303 4.128 4.470 -0.065 0.000 0.231 67 S C 1.190 175.745 174.600 -0.076 0.000 1.014 67 S CA 2.770 60.931 58.200 -0.063 0.000 0.965 67 S CB -0.183 62.992 63.200 -0.041 0.000 0.785 67 S HN -0.424 7.853 8.310 -0.037 0.010 0.495 68 E N 2.109 122.255 120.200 -0.089 0.000 2.023 68 E HA -0.144 4.175 4.350 -0.051 0.000 0.196 68 E C 0.865 177.412 176.600 -0.089 0.000 1.003 68 E CA 2.167 58.518 56.400 -0.081 0.000 0.809 68 E CB -0.088 29.546 29.700 -0.110 0.000 0.755 68 E HN -0.641 7.524 8.360 -0.092 0.140 0.449 69 A N -2.379 120.348 122.820 -0.155 0.000 2.238 69 A HA -0.035 4.235 4.320 -0.084 0.000 0.208 69 A C -0.915 176.565 177.584 -0.173 0.000 1.177 69 A CA -0.005 51.933 52.037 -0.166 0.000 0.804 69 A CB 0.581 19.405 19.000 -0.293 0.000 0.823 69 A HN -0.667 7.357 8.150 -0.211 0.000 0.482 70 E N -4.746 115.362 120.200 -0.153 0.000 2.240 70 E HA -0.430 3.878 4.350 -0.100 -0.018 0.194 70 E C -1.452 175.058 176.600 -0.149 0.000 1.385 70 E CA 0.324 56.653 56.400 -0.119 0.000 0.686 70 E CB -2.620 27.032 29.700 -0.080 0.000 1.125 70 E HN -0.353 7.788 8.360 -0.145 0.132 0.359 71 V N -0.078 119.713 119.914 -0.205 0.000 2.372 71 V HA -0.085 3.910 4.120 -0.209 0.000 0.261 71 V C 0.390 176.420 176.094 -0.108 0.000 1.055 71 V CA 1.099 63.271 62.300 -0.213 0.000 0.930 71 V CB -0.204 31.412 31.823 -0.345 0.000 1.031 71 V HN -0.197 7.860 8.190 -0.222 0.000 0.479 72 K N 8.292 128.646 120.400 -0.078 0.000 2.514 72 K HA 0.141 4.449 4.320 -0.020 0.000 0.207 72 K C -1.178 175.409 176.600 -0.021 0.000 1.035 72 K CA -0.630 55.636 56.287 -0.035 0.000 1.113 72 K CB 0.149 32.631 32.500 -0.030 0.000 0.846 72 K HN 0.374 8.571 8.250 -0.088 0.000 0.491 73 A N -0.205 122.591 122.820 -0.040 0.000 2.604 73 A HA 0.210 4.526 4.320 -0.007 0.000 0.285 73 A C -1.952 175.596 177.584 -0.060 0.000 1.095 73 A CA -0.299 51.720 52.037 -0.031 0.000 0.842 73 A CB 1.391 20.375 19.000 -0.028 0.000 1.385 73 A HN -0.270 7.763 8.150 -0.068 0.077 0.404 74 T N 1.441 115.966 114.554 -0.048 0.000 2.929 74 T HA 0.441 4.708 4.350 -0.138 0.000 0.284 74 T C -1.270 173.370 174.700 -0.099 0.000 1.014 74 T CA -3.460 58.583 62.100 -0.094 0.000 1.051 74 T CB 1.002 69.828 68.868 -0.069 0.000 1.028 74 T HN -0.175 8.056 8.240 -0.015 0.000 0.485 75 P HA 0.321 4.753 4.420 -0.256 -0.167 0.276 75 P C -1.302 175.769 177.300 -0.382 0.000 1.252 75 P CA -0.608 62.331 63.100 -0.268 0.000 0.802 75 P CB 1.182 32.728 31.700 -0.257 0.000 1.035 76 T N -0.249 113.920 114.554 -0.641 0.000 2.923 76 T HA 0.315 4.340 4.350 -0.542 0.000 0.311 76 T C -1.739 172.382 174.700 -0.966 0.000 1.183 76 T CA 0.376 62.097 62.100 -0.631 0.000 1.020 76 T CB 3.972 72.634 68.868 -0.342 0.000 1.165 76 T HN -0.142 7.686 8.240 -0.686 0.000 0.482 77 F N 2.296 122.002 119.950 -0.406 0.000 2.540 77 F HA 0.890 5.588 4.527 -0.110 -0.236 0.317 77 F C -1.304 174.446 175.800 -0.084 0.000 1.104 77 F CA -1.909 55.939 58.000 -0.252 0.000 0.913 77 F CB 4.012 42.825 39.000 -0.311 0.000 1.170 77 F HN 0.391 8.342 8.300 -0.581 0.000 0.450 78 Q N -0.693 119.244 119.800 0.228 0.000 2.375 78 Q HA 0.382 4.885 4.340 0.272 0.000 0.271 78 Q C -1.592 174.492 176.000 0.140 0.000 1.074 78 Q CA -1.224 54.718 55.803 0.233 0.000 0.808 78 Q CB 4.628 33.532 28.738 0.276 0.000 1.327 78 Q HN 0.162 8.586 8.270 0.256 0.000 0.441 79 F N 0.729 120.673 119.950 -0.010 0.000 2.361 79 F HA 0.210 4.838 4.527 0.168 0.000 0.364 79 F C -1.385 174.321 175.800 -0.158 0.000 1.117 79 F CA -0.884 57.134 58.000 0.030 0.000 1.071 79 F CB 0.824 39.849 39.000 0.042 0.000 1.188 79 F HN 0.868 9.297 8.300 0.373 0.095 0.464 80 F N 3.759 123.828 119.950 0.199 0.000 2.470 80 F HA 0.281 5.030 4.527 0.171 -0.119 0.329 80 F C -1.341 174.517 175.800 0.096 0.000 1.072 80 F CA -0.949 57.142 58.000 0.151 0.000 0.989 80 F CB 4.026 43.105 39.000 0.131 0.000 1.193 80 F HN 0.627 9.148 8.300 0.368 0.000 0.481 81 K N -1.390 119.172 120.400 0.270 0.000 2.565 81 K HA 0.333 4.728 4.320 0.126 0.000 0.251 81 K C -0.227 176.447 176.600 0.123 0.000 0.956 81 K CA -0.560 55.817 56.287 0.150 0.000 0.809 81 K CB 2.566 35.132 32.500 0.110 0.000 1.267 81 K HN 0.182 8.584 8.250 0.316 0.038 0.438 82 K N 6.136 126.583 120.400 0.077 0.000 3.020 82 K HA -0.378 3.959 4.320 0.028 0.000 0.266 82 K C -0.284 176.358 176.600 0.069 0.000 1.067 82 K CA 1.307 57.626 56.287 0.053 0.000 0.780 82 K CB -1.467 31.062 32.500 0.048 0.000 1.220 82 K HN 1.172 9.458 8.250 0.060 0.000 0.483 83 G N -5.655 103.204 108.800 0.097 0.000 2.160 83 G HA2 -0.429 3.579 3.960 0.081 0.000 0.244 83 G HA3 -0.429 3.566 3.960 0.059 0.000 0.244 83 G C -1.036 174.000 174.900 0.226 0.000 1.022 83 G CA -0.081 45.089 45.100 0.116 0.000 0.741 83 G HN 0.242 8.561 8.290 0.108 0.035 0.508 84 Q N -0.735 119.225 119.800 0.267 0.000 2.292 84 Q HA 0.100 4.578 4.340 0.229 0.000 0.270 84 Q C -1.143 174.969 176.000 0.188 0.000 1.024 84 Q CA -1.625 54.309 55.803 0.218 0.000 0.768 84 Q CB 3.251 32.061 28.738 0.120 0.000 1.250 84 Q HN -0.077 8.249 8.270 0.253 0.096 0.447 85 K N 6.817 127.276 120.400 0.099 0.000 2.416 85 K HA -0.193 3.930 4.320 -0.569 -0.145 0.283 85 K C 0.145 176.687 176.600 -0.097 0.000 1.037 85 K CA 1.251 57.391 56.287 -0.244 0.000 0.995 85 K CB -0.004 32.316 32.500 -0.300 0.000 0.938 85 K HN 0.529 8.888 8.250 0.181 0.000 0.475 86 V N 2.099 121.964 119.914 -0.082 0.000 3.548 86 V HA 0.488 4.595 4.120 -0.022 0.000 0.279 86 V C -0.655 175.414 176.094 -0.041 0.000 1.446 86 V CA -1.020 61.265 62.300 -0.025 0.000 1.023 86 V CB 1.256 33.089 31.823 0.017 0.000 0.820 86 V HN 0.390 8.509 8.190 -0.118 0.000 0.438 87 G N -0.342 108.439 108.800 -0.032 0.000 2.579 87 G HA2 0.145 4.074 3.960 -0.052 0.000 0.292 87 G HA3 0.145 4.006 3.960 -0.164 0.000 0.292 87 G C -3.340 171.627 174.900 0.110 0.000 1.484 87 G CA 0.369 45.442 45.100 -0.044 0.000 0.813 87 G HN -0.839 7.423 8.290 -0.046 0.000 0.515 88 E N -1.896 118.397 120.200 0.154 0.000 2.403 88 E HA 0.563 5.341 4.350 0.561 -0.092 0.280 88 E C -1.823 174.995 176.600 0.363 0.000 1.101 88 E CA -0.895 55.687 56.400 0.303 0.000 0.856 88 E CB 3.205 32.963 29.700 0.097 0.000 1.303 88 E HN 0.064 8.472 8.360 0.079 0.000 0.441 89 F N -2.953 117.114 119.950 0.196 0.000 2.799 89 F HA 0.385 4.960 4.527 0.081 0.000 0.316 89 F C -2.947 172.961 175.800 0.180 0.000 1.155 89 F CA -0.753 57.335 58.000 0.147 0.000 0.916 89 F CB 2.243 41.326 39.000 0.137 0.000 1.294 89 F HN 0.279 8.626 8.300 0.077 0.000 0.447 90 S N -0.056 115.724 115.700 0.134 0.000 2.542 90 S HA 0.299 4.637 4.470 -0.220 0.000 0.293 90 S C -0.799 173.940 174.600 0.230 0.000 1.089 90 S CA -1.176 57.023 58.200 -0.003 0.000 0.961 90 S CB 2.675 65.864 63.200 -0.019 0.000 1.062 90 S HN -0.006 8.504 8.310 0.333 0.000 0.483 91 G N 1.290 110.202 108.800 0.186 0.000 2.322 91 G HA2 -0.008 4.039 3.960 0.145 0.000 0.289 91 G HA3 -0.008 4.141 3.960 0.314 0.000 0.289 91 G C -0.500 174.550 174.900 0.250 0.000 1.687 91 G CA 0.221 45.462 45.100 0.236 0.000 0.944 91 G HN -0.395 7.939 8.290 0.073 0.000 0.718 92 A N 2.385 125.294 122.820 0.149 0.000 2.426 92 A HA 0.022 4.433 4.320 0.152 0.000 0.247 92 A C -0.601 177.047 177.584 0.106 0.000 1.389 92 A CA -0.421 51.686 52.037 0.116 0.000 1.129 92 A CB -0.924 18.097 19.000 0.035 0.000 0.928 92 A HN 0.375 8.589 8.150 0.106 0.000 0.557 93 N N 0.156 118.969 118.700 0.189 0.000 3.105 93 N HA 0.051 4.812 4.740 0.035 0.000 0.256 93 N C 0.380 175.955 175.510 0.108 0.000 1.174 93 N CA -1.008 52.109 53.050 0.111 0.000 1.030 93 N CB -0.333 38.221 38.487 0.111 0.000 1.305 93 N HN -0.390 8.038 8.380 0.304 0.134 0.509 94 K N 2.209 122.622 120.400 0.021 0.000 2.211 94 K HA -0.301 4.017 4.320 -0.002 0.000 0.204 94 K C 1.271 177.882 176.600 0.018 0.000 1.047 94 K CA 2.794 59.080 56.287 -0.002 0.000 0.935 94 K CB -0.468 31.962 32.500 -0.117 0.000 0.728 94 K HN -0.320 7.900 8.250 -0.049 0.000 0.452 95 E N -0.030 120.173 120.200 0.006 0.000 2.150 95 E HA -0.232 4.161 4.350 0.071 0.000 0.193 95 E C 1.464 178.068 176.600 0.008 0.000 0.985 95 E CA 2.668 59.087 56.400 0.032 0.000 0.814 95 E CB -0.916 28.796 29.700 0.021 0.000 0.752 95 E HN 0.166 8.480 8.360 -0.028 0.030 0.466 96 K N 0.183 120.572 120.400 -0.018 0.000 2.209 96 K HA -0.238 4.028 4.320 -0.089 0.000 0.204 96 K C 1.535 178.079 176.600 -0.093 0.000 1.048 96 K CA 2.465 58.696 56.287 -0.093 0.000 0.940 96 K CB -0.266 32.124 32.500 -0.182 0.000 0.729 96 K HN -0.480 7.652 8.250 0.001 0.118 0.451 97 L N -2.226 118.989 121.223 -0.013 0.000 2.129 97 L HA -0.472 3.956 4.340 0.147 0.000 0.212 97 L C 1.835 178.730 176.870 0.041 0.000 1.087 97 L CA 2.712 57.582 54.840 0.049 0.000 0.757 97 L CB -0.527 41.521 42.059 -0.018 0.000 0.896 97 L HN -0.557 7.536 8.230 0.005 0.141 0.434 98 E N -0.554 119.659 120.200 0.021 0.000 2.007 98 E HA -0.398 3.969 4.350 0.028 0.000 0.194 98 E C 1.635 178.235 176.600 0.001 0.000 0.999 98 E CA 3.068 59.484 56.400 0.028 0.000 0.811 98 E CB -0.632 29.099 29.700 0.051 0.000 0.762 98 E HN -0.412 7.833 8.360 0.020 0.128 0.450 99 A N -2.874 119.930 122.820 -0.027 0.000 2.024 99 A HA -0.174 4.127 4.320 -0.033 0.000 0.220 99 A C 1.624 179.157 177.584 -0.084 0.000 1.164 99 A CA 2.631 54.636 52.037 -0.054 0.000 0.643 99 A CB -0.753 18.201 19.000 -0.077 0.000 0.806 99 A HN -0.054 8.079 8.150 -0.028 0.000 0.451 100 T N -0.600 113.898 114.554 -0.094 0.000 2.812 100 T HA -0.168 4.042 4.350 -0.233 0.000 0.264 100 T C 2.042 176.729 174.700 -0.021 0.000 1.042 100 T CA 3.224 65.247 62.100 -0.128 0.000 1.140 100 T CB 0.301 69.131 68.868 -0.063 0.000 0.870 100 T HN -0.297 7.780 8.240 -0.080 0.115 0.445 101 I N 1.796 122.434 120.570 0.112 0.000 2.264 101 I HA -0.513 3.872 4.170 0.358 0.000 0.248 101 I C 0.764 176.897 176.117 0.026 0.000 1.111 101 I CA 4.275 65.654 61.300 0.132 0.000 1.382 101 I CB -0.237 37.734 38.000 -0.048 0.000 1.060 101 I HN 0.396 8.555 8.210 0.095 0.109 0.418 102 N N -2.742 115.952 118.700 -0.010 0.000 2.521 102 N HA -0.185 4.557 4.740 0.003 0.000 0.188 102 N C 0.713 176.201 175.510 -0.037 0.000 1.146 102 N CA 1.651 54.695 53.050 -0.011 0.000 0.893 102 N CB 0.242 38.726 38.487 -0.004 0.000 0.975 102 N HN -0.562 7.798 8.380 -0.013 0.013 0.451 103 E N -0.545 119.610 120.200 -0.075 0.000 2.033 103 E HA -0.150 4.141 4.350 -0.098 0.000 0.189 103 E C 0.701 177.243 176.600 -0.097 0.000 0.979 103 E CA 2.424 58.752 56.400 -0.120 0.000 0.802 103 E CB 0.552 30.116 29.700 -0.227 0.000 0.763 103 E HN -0.090 7.982 8.360 -0.074 0.243 0.449 104 L N -0.602 120.568 121.223 -0.089 0.000 2.818 104 L HA 0.218 4.536 4.340 -0.037 0.000 0.243 104 L C 0.046 176.932 176.870 0.026 0.000 1.185 104 L CA -0.581 54.242 54.840 -0.028 0.000 0.988 104 L CB -0.168 41.887 42.059 -0.007 0.000 1.292 104 L HN -0.628 7.539 8.230 -0.106 0.000 0.519 105 V N 0.000 119.926 119.914 0.020 0.000 2.409 105 V HA 0.000 4.145 4.120 0.042 0.000 0.244 105 V CA 0.000 62.318 62.300 0.030 0.000 1.235 105 V CB 0.000 31.839 31.823 0.026 0.000 1.184 105 V HN 0.000 8.112 8.190 0.001 0.078 0.556