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 3trx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DCQDVASECE VKCTPTFQFF 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 4.541 4.480 0.102 0.000 0.227 1 M C 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.371 55.300 0.118 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 V N 5.278 125.243 119.914 0.085 0.000 2.901 2 V HA -0.178 4.115 4.120 0.124 -0.099 0.307 2 V C -0.302 175.807 176.094 0.025 0.000 1.084 2 V CA 0.797 63.114 62.300 0.029 0.000 1.184 2 V CB 0.461 32.158 31.823 -0.209 0.000 0.941 2 V HN 0.137 8.370 8.190 0.073 0.000 0.493 3 K N 6.061 126.485 120.400 0.039 0.000 2.468 3 K HA 0.310 4.641 4.320 0.018 0.000 0.252 3 K C -2.276 174.334 176.600 0.016 0.000 0.932 3 K CA -1.616 54.686 56.287 0.025 0.000 0.794 3 K CB 3.497 36.014 32.500 0.028 0.000 1.241 3 K HN -0.078 8.218 8.250 0.076 0.000 0.428 4 Q N 5.179 124.985 119.800 0.009 0.000 2.257 4 Q HA 0.370 4.912 4.340 -0.008 -0.206 0.255 4 Q C -0.594 175.415 176.000 0.014 0.000 0.920 4 Q CA -0.973 54.833 55.803 0.004 0.000 0.927 4 Q CB 1.442 30.184 28.738 0.007 0.000 1.229 4 Q HN 0.260 8.537 8.270 0.012 0.000 0.433 5 I N 5.680 126.256 120.570 0.011 0.000 2.918 5 I HA 0.216 4.411 4.170 0.042 0.000 0.316 5 I C -0.283 175.851 176.117 0.028 0.000 1.001 5 I CA -1.569 59.752 61.300 0.035 0.000 1.142 5 I CB 1.713 39.752 38.000 0.066 0.000 1.356 5 I HN -0.219 7.985 8.210 -0.011 0.000 0.524 6 E N -2.688 117.534 120.200 0.038 0.000 2.633 6 E HA 0.103 4.469 4.350 0.026 0.000 0.214 6 E C -1.021 175.598 176.600 0.031 0.000 0.898 6 E CA -0.148 56.270 56.400 0.030 0.000 1.422 6 E CB 2.098 31.814 29.700 0.026 0.000 1.398 6 E HN 0.154 8.545 8.360 0.051 0.000 0.752 7 S N -3.217 112.509 115.700 0.044 0.000 2.688 7 S HA 0.339 4.943 4.470 0.030 -0.116 0.275 7 S C -0.298 174.344 174.600 0.070 0.000 1.175 7 S CA -1.536 56.689 58.200 0.042 0.000 0.818 7 S CB 2.462 65.682 63.200 0.034 0.000 1.157 7 S HN -0.792 7.552 8.310 0.056 0.000 0.482 8 K N 1.031 121.468 120.400 0.061 0.000 2.007 8 K HA -0.191 4.208 4.320 0.133 0.000 0.206 8 K C 1.745 178.413 176.600 0.115 0.000 1.047 8 K CA 3.396 59.741 56.287 0.098 0.000 0.937 8 K CB -0.347 32.188 32.500 0.059 0.000 0.718 8 K HN 0.522 8.814 8.250 0.041 -0.018 0.438 9 T N 0.004 114.598 114.554 0.066 0.000 2.760 9 T HA -0.349 4.026 4.350 0.041 0.000 0.269 9 T C 1.595 176.321 174.700 0.043 0.000 1.047 9 T CA 3.895 66.022 62.100 0.045 0.000 1.139 9 T CB -0.801 68.084 68.868 0.028 0.000 0.855 9 T HN -0.104 8.167 8.240 0.052 0.000 0.471 10 A N 0.907 123.763 122.820 0.060 0.000 1.854 10 A HA -0.127 4.204 4.320 0.018 0.000 0.214 10 A C 1.447 179.065 177.584 0.056 0.000 1.192 10 A CA 2.656 54.722 52.037 0.047 0.000 0.611 10 A CB -0.904 18.128 19.000 0.054 0.000 0.832 10 A HN -0.741 7.429 8.150 0.068 0.021 0.442 11 F N -0.389 119.536 119.950 -0.042 0.000 2.214 11 F HA -0.452 4.026 4.527 -0.081 0.000 0.302 11 F C 1.810 177.557 175.800 -0.090 0.000 1.063 11 F CA 3.053 61.011 58.000 -0.071 0.000 1.319 11 F CB 0.181 39.145 39.000 -0.061 0.000 1.046 11 F HN -0.418 8.023 8.300 0.234 0.000 0.505 12 Q N -1.947 117.796 119.800 -0.095 0.000 2.033 12 Q HA -0.282 3.890 4.340 -0.280 0.000 0.196 12 Q C 2.316 178.207 176.000 -0.182 0.000 0.970 12 Q CA 3.667 59.367 55.803 -0.172 0.000 0.828 12 Q CB -0.551 28.159 28.738 -0.047 0.000 0.895 12 Q HN -0.368 7.778 8.270 0.045 0.151 0.440 13 E N -0.309 119.827 120.200 -0.107 0.000 2.085 13 E HA -0.334 3.969 4.350 -0.078 0.000 0.194 13 E C 2.021 178.549 176.600 -0.120 0.000 0.994 13 E CA 2.642 58.989 56.400 -0.088 0.000 0.801 13 E CB -0.469 29.202 29.700 -0.048 0.000 0.743 13 E HN -0.591 7.730 8.360 -0.066 0.000 0.453 14 A N -0.926 121.805 122.820 -0.149 0.000 1.917 14 A HA -0.261 3.999 4.320 -0.101 0.000 0.219 14 A C 2.038 179.499 177.584 -0.205 0.000 1.182 14 A CA 3.179 55.122 52.037 -0.158 0.000 0.633 14 A CB -0.697 18.203 19.000 -0.166 0.000 0.819 14 A HN 0.171 8.230 8.150 -0.140 0.006 0.448 15 L N -7.209 113.824 121.223 -0.317 0.000 2.465 15 L HA -0.257 3.940 4.340 -0.237 0.000 0.224 15 L C 0.490 177.262 176.870 -0.162 0.000 1.145 15 L CA 1.189 55.859 54.840 -0.282 0.000 0.834 15 L CB -0.389 41.415 42.059 -0.424 0.000 0.944 15 L HN -0.648 7.250 8.230 -0.408 0.087 0.451 16 D N -2.827 117.490 120.400 -0.139 0.000 2.355 16 D HA -0.065 4.530 4.640 -0.075 0.000 0.206 16 D C 0.870 177.131 176.300 -0.064 0.000 1.010 16 D CA 1.696 55.645 54.000 -0.085 0.000 0.875 16 D CB 1.328 42.084 40.800 -0.073 0.000 0.966 16 D HN -0.318 7.742 8.370 -0.160 0.215 0.512 17 A N -2.105 120.673 122.820 -0.070 0.000 2.308 17 A HA 0.268 4.565 4.320 -0.038 0.000 0.217 17 A C 0.507 178.062 177.584 -0.048 0.000 1.216 17 A CA 0.090 52.098 52.037 -0.049 0.000 0.864 17 A CB 0.019 18.993 19.000 -0.043 0.000 0.902 17 A HN -0.074 7.826 8.150 -0.090 0.195 0.499 18 A N -2.568 120.214 122.820 -0.063 0.000 2.307 18 A HA 0.139 4.429 4.320 -0.050 0.000 0.218 18 A C -0.254 177.303 177.584 -0.044 0.000 1.228 18 A CA -0.297 51.705 52.037 -0.058 0.000 0.857 18 A CB 0.211 19.163 19.000 -0.079 0.000 0.897 18 A HN -0.481 7.558 8.150 -0.079 0.064 0.495 19 G N -0.898 107.880 108.800 -0.037 0.000 2.574 19 G HA2 -0.450 3.498 3.960 -0.021 0.000 0.301 19 G HA3 -0.450 3.499 3.960 -0.019 0.000 0.301 19 G C -0.059 174.829 174.900 -0.020 0.000 1.166 19 G CA 1.631 46.717 45.100 -0.024 0.000 0.971 19 G HN -0.437 7.744 8.290 -0.041 0.085 0.542 20 D N 3.547 123.939 120.400 -0.013 0.000 2.399 20 D HA 0.067 4.706 4.640 -0.001 0.000 0.269 20 D C 0.840 177.139 176.300 -0.003 0.000 1.105 20 D CA -0.325 53.673 54.000 -0.003 0.000 0.844 20 D CB 1.422 42.224 40.800 0.003 0.000 1.372 20 D HN 0.118 8.480 8.370 -0.013 0.000 0.517 21 K N 1.648 122.041 120.400 -0.012 0.000 2.457 21 K HA -0.226 4.091 4.320 -0.005 0.000 0.269 21 K C 0.233 176.813 176.600 -0.033 0.000 0.969 21 K CA 0.641 56.917 56.287 -0.019 0.000 0.921 21 K CB 0.249 32.731 32.500 -0.030 0.000 0.940 21 K HN -0.304 7.938 8.250 -0.014 0.000 0.517 22 L N -0.590 120.609 121.223 -0.041 0.000 2.573 22 L HA -0.280 4.066 4.340 0.010 0.000 0.290 22 L C -0.264 176.533 176.870 -0.123 0.000 1.247 22 L CA 1.510 56.321 54.840 -0.049 0.000 0.876 22 L CB 0.670 42.693 42.059 -0.060 0.000 1.123 22 L HN 0.289 8.500 8.230 -0.031 0.000 0.505 23 V N 4.021 123.896 119.914 -0.066 0.000 2.380 23 V HA 0.346 4.524 4.120 -0.182 -0.168 0.272 23 V C -1.189 174.889 176.094 -0.027 0.000 1.011 23 V CA -1.138 61.118 62.300 -0.072 0.000 0.826 23 V CB 0.319 32.155 31.823 0.021 0.000 1.040 23 V HN -0.014 8.183 8.190 0.012 0.000 0.441 24 V N 8.726 128.531 119.914 -0.182 0.000 2.567 24 V HA 0.495 4.617 4.120 -0.277 -0.168 0.289 24 V C -1.041 175.119 176.094 0.111 0.000 1.049 24 V CA -0.773 61.420 62.300 -0.179 0.000 0.969 24 V CB 1.399 33.033 31.823 -0.315 0.000 0.995 24 V HN -0.126 7.854 8.190 -0.350 0.000 0.471 25 V N 5.893 125.887 119.914 0.134 0.000 2.715 25 V HA 0.147 4.316 4.120 0.083 0.000 0.310 25 V C -1.971 174.050 176.094 -0.122 0.000 1.054 25 V CA -1.430 60.911 62.300 0.068 0.000 0.928 25 V CB 3.026 34.938 31.823 0.148 0.000 1.007 25 V HN 0.914 9.042 8.190 0.085 0.113 0.437 26 D N 4.609 124.785 120.400 -0.373 0.000 2.479 26 D HA 0.254 4.461 4.640 -0.722 0.000 0.247 26 D C -0.859 175.104 176.300 -0.561 0.000 1.119 26 D CA -1.716 51.914 54.000 -0.616 0.000 0.922 26 D CB 0.252 40.575 40.800 -0.796 0.000 1.014 26 D HN -0.100 8.093 8.370 -0.294 0.000 0.510 27 F N 7.058 126.783 119.950 -0.375 0.000 2.541 27 F HA 0.016 4.436 4.527 -0.179 0.000 0.347 27 F C -0.990 174.630 175.800 -0.300 0.000 1.242 27 F CA 0.852 58.696 58.000 -0.260 0.000 1.123 27 F CB -0.899 37.976 39.000 -0.209 0.000 1.354 27 F HN 0.188 8.381 8.300 -0.178 0.000 0.621 28 S N 2.745 118.361 115.700 -0.139 0.000 2.794 28 S HA 0.393 4.782 4.470 -0.134 0.000 0.299 28 S C -2.024 172.520 174.600 -0.093 0.000 1.179 28 S CA -2.002 56.107 58.200 -0.152 0.000 0.838 28 S CB 2.542 65.600 63.200 -0.236 0.000 1.206 28 S HN 0.008 8.222 8.310 -0.159 0.000 0.523 29 A N -0.799 121.924 122.820 -0.162 0.000 2.292 29 A HA 0.417 4.911 4.320 0.022 -0.161 0.319 29 A C 0.027 177.395 177.584 -0.360 0.000 1.206 29 A CA -0.646 51.253 52.037 -0.229 0.000 0.835 29 A CB 0.893 19.584 19.000 -0.514 0.000 1.164 29 A HN 0.142 8.165 8.150 -0.211 0.000 0.505 30 T N 3.143 117.601 114.554 -0.160 0.000 3.009 30 T HA 0.065 4.346 4.350 -0.115 0.000 0.258 30 T C 1.051 175.685 174.700 -0.110 0.000 1.063 30 T CA 1.497 63.542 62.100 -0.092 0.000 1.139 30 T CB 0.663 69.554 68.868 0.038 0.000 0.890 30 T HN -0.044 8.494 8.240 0.044 -0.272 0.471 31 W N -1.018 120.286 121.300 0.006 0.000 2.407 31 W HA -0.107 4.560 4.660 0.012 0.000 0.305 31 W C -0.299 176.226 176.519 0.010 0.000 1.196 31 W CA 0.277 57.627 57.345 0.008 0.000 1.311 31 W CB -1.436 28.026 29.460 0.004 0.000 1.135 31 W HN -0.497 7.739 8.180 0.092 0.000 0.514 32 C N -1.008 117.355 119.300 -1.561 0.000 2.796 32 C HA -0.199 3.727 4.460 -0.890 0.000 0.394 32 C C 1.457 176.160 174.990 -0.478 0.000 1.276 32 C CA 0.878 59.128 59.018 -1.280 0.000 2.038 32 C CB 2.263 29.010 27.740 -1.655 0.000 2.709 32 C HN -0.468 5.836 8.230 -3.210 0.000 0.709 33 G N 1.701 110.333 108.800 -0.279 0.000 2.688 33 G HA2 0.141 4.035 3.960 -0.110 0.000 0.214 33 G HA3 0.141 4.056 3.960 -0.075 0.000 0.214 33 G C -1.053 173.773 174.900 -0.124 0.000 1.211 33 G CA 0.765 45.785 45.100 -0.134 0.000 0.853 33 G HN 0.361 8.493 8.290 -0.264 0.000 0.591 34 P HA -0.141 4.251 4.420 -0.046 0.000 0.217 34 P C 0.192 177.432 177.300 -0.100 0.000 1.148 34 P CA 1.726 64.778 63.100 -0.080 0.000 0.834 34 P CB -0.421 31.238 31.700 -0.069 0.000 0.783 35 C N -4.681 114.514 119.300 -0.174 0.000 2.457 35 C HA -0.106 4.272 4.460 -0.137 0.000 0.278 35 C C 1.643 176.558 174.990 -0.125 0.000 1.309 35 C CA 2.173 61.084 59.018 -0.179 0.000 1.735 35 C CB -0.159 27.405 27.740 -0.293 0.000 1.992 35 C HN -0.555 7.503 8.230 -0.238 0.029 0.493 36 K N -0.008 120.316 120.400 -0.127 0.000 2.458 36 K HA -0.022 4.286 4.320 -0.020 0.000 0.194 36 K C 1.493 178.108 176.600 0.024 0.000 1.024 36 K CA 0.978 57.238 56.287 -0.045 0.000 1.108 36 K CB -0.714 31.748 32.500 -0.062 0.000 0.846 36 K HN 0.022 8.057 8.250 -0.178 0.109 0.518 37 M N -0.160 119.450 119.600 0.017 0.000 2.506 37 M HA -0.157 4.370 4.480 0.078 0.000 0.260 37 M C -0.220 176.172 176.300 0.153 0.000 1.104 37 M CA 2.610 57.952 55.300 0.069 0.000 1.112 37 M CB 0.516 33.136 32.600 0.033 0.000 1.401 37 M HN -0.331 7.730 8.290 -0.026 0.213 0.473 38 I N -2.864 117.786 120.570 0.134 0.000 3.875 38 I HA 0.138 4.457 4.170 0.250 0.000 0.329 38 I C 0.085 176.427 176.117 0.374 0.000 1.295 38 I CA -1.363 60.068 61.300 0.219 0.000 1.129 38 I CB -1.482 36.575 38.000 0.095 0.000 1.008 38 I HN -0.615 7.596 8.210 0.071 0.041 0.413 39 K N 2.622 123.194 120.400 0.287 0.000 2.057 39 K HA -0.036 4.487 4.320 0.337 0.000 0.206 39 K C -1.258 175.516 176.600 0.291 0.000 1.050 39 K CA 5.579 62.042 56.287 0.294 0.000 0.935 39 K CB -1.626 31.000 32.500 0.210 0.000 0.715 39 K HN -0.761 7.418 8.250 0.211 0.198 0.439 40 P HA -0.073 4.310 4.420 -0.061 0.000 0.236 40 P C -0.676 176.488 177.300 -0.226 0.000 1.172 40 P CA 1.680 64.752 63.100 -0.047 0.000 0.759 40 P CB -0.718 30.896 31.700 -0.143 0.000 0.843 41 F N -3.960 116.050 119.950 0.100 0.000 2.490 41 F HA -0.053 4.504 4.527 0.050 0.000 0.280 41 F C 1.087 176.950 175.800 0.106 0.000 1.030 41 F CA 2.706 60.762 58.000 0.094 0.000 1.367 41 F CB 1.007 40.080 39.000 0.122 0.000 1.131 41 F HN -0.785 7.570 8.300 0.482 0.234 0.632 42 F N -1.153 118.935 119.950 0.230 0.000 2.569 42 F HA -0.147 4.379 4.527 -0.002 0.000 0.295 42 F C 1.061 176.865 175.800 0.007 0.000 1.115 42 F CA 1.742 59.795 58.000 0.088 0.000 1.450 42 F CB 1.152 40.280 39.000 0.213 0.000 1.107 42 F HN -0.823 7.814 8.300 0.562 0.000 0.563 43 H N -1.277 117.754 119.070 -0.064 0.000 2.551 43 H HA 0.110 4.489 4.556 -0.295 0.000 0.266 43 H C 1.728 176.910 175.328 -0.244 0.000 0.964 43 H CA 1.246 57.187 56.048 -0.178 0.000 1.180 43 H CB 0.191 29.944 29.762 -0.014 0.000 1.408 43 H HN 0.446 8.762 8.280 0.288 0.137 0.563 44 S N 0.114 115.748 115.700 -0.109 0.000 2.470 44 S HA -0.083 4.278 4.470 -0.182 0.000 0.225 44 S C 1.090 175.560 174.600 -0.217 0.000 1.006 44 S CA 1.691 59.786 58.200 -0.174 0.000 0.934 44 S CB -0.292 62.800 63.200 -0.181 0.000 0.778 44 S HN -0.051 8.061 8.310 -0.072 0.154 0.517 45 L N -0.803 120.206 121.223 -0.357 0.000 2.549 45 L HA -0.208 4.018 4.340 -0.190 0.000 0.229 45 L C 1.283 177.883 176.870 -0.450 0.000 1.158 45 L CA 1.415 55.990 54.840 -0.442 0.000 0.842 45 L CB -0.764 40.779 42.059 -0.860 0.000 0.952 45 L HN -0.578 7.372 8.230 -0.410 0.035 0.452 46 S N -0.450 115.031 115.700 -0.366 0.000 2.370 46 S HA -0.439 3.960 4.470 -0.118 0.000 0.226 46 S C 1.326 175.902 174.600 -0.039 0.000 1.033 46 S CA 3.287 61.401 58.200 -0.142 0.000 1.011 46 S CB -0.190 63.001 63.200 -0.015 0.000 0.852 46 S HN -0.575 7.454 8.310 -0.333 0.082 0.457 47 E N -1.577 118.581 120.200 -0.070 0.000 2.166 47 E HA -0.111 4.227 4.350 -0.020 0.000 0.192 47 E C 1.238 177.803 176.600 -0.058 0.000 0.967 47 E CA 1.115 57.486 56.400 -0.048 0.000 0.840 47 E CB 0.294 29.954 29.700 -0.067 0.000 0.795 47 E HN -0.735 7.556 8.360 -0.109 0.004 0.470 48 K N -0.890 119.455 120.400 -0.091 0.000 1.965 48 K HA -0.230 3.988 4.320 -0.170 0.000 0.218 48 K C 1.379 177.870 176.600 -0.182 0.000 1.048 48 K CA 2.088 58.281 56.287 -0.156 0.000 0.960 48 K CB 0.430 32.834 32.500 -0.160 0.000 0.732 48 K HN -0.807 7.380 8.250 -0.105 0.000 0.444 49 Y N -1.261 119.057 120.300 0.029 0.000 2.600 49 Y HA 0.031 4.640 4.550 0.097 0.000 0.351 49 Y C 0.713 176.716 175.900 0.171 0.000 1.042 49 Y CA -0.384 57.799 58.100 0.138 0.000 1.333 49 Y CB -0.819 37.818 38.460 0.295 0.000 1.172 49 Y HN -0.581 7.797 8.280 0.163 0.000 0.517 50 S N 3.980 119.785 115.700 0.175 0.000 2.558 50 S HA -0.044 4.519 4.470 0.155 0.000 0.217 50 S C 0.336 175.012 174.600 0.127 0.000 0.975 50 S CA 0.766 59.046 58.200 0.134 0.000 0.912 50 S CB 0.630 63.866 63.200 0.059 0.000 0.776 50 S HN -0.322 8.039 8.310 0.085 0.000 0.526 51 N N -0.809 117.986 118.700 0.157 0.000 2.280 51 N HA 0.116 4.897 4.740 0.069 0.000 0.192 51 N C -1.288 174.264 175.510 0.069 0.000 1.109 51 N CA -0.114 52.999 53.050 0.104 0.000 0.855 51 N CB 0.341 38.894 38.487 0.111 0.000 0.974 51 N HN 0.101 8.553 8.380 0.217 0.058 0.482 52 V N -0.882 119.080 119.914 0.080 0.000 2.769 52 V HA 0.058 4.078 4.120 -0.167 0.000 0.312 52 V C -1.153 174.735 176.094 -0.343 0.000 1.061 52 V CA -1.294 60.902 62.300 -0.173 0.000 0.931 52 V CB 2.760 34.413 31.823 -0.283 0.000 1.010 52 V HN -0.871 7.368 8.190 0.203 0.073 0.433 53 I N 4.611 124.894 120.570 -0.478 0.000 2.359 53 I HA 0.139 4.221 4.170 -0.146 0.000 0.294 53 I C -1.600 174.149 176.117 -0.613 0.000 0.987 53 I CA -0.555 60.534 61.300 -0.350 0.000 1.225 53 I CB 1.918 39.821 38.000 -0.161 0.000 1.366 53 I HN -0.025 7.930 8.210 -0.424 0.000 0.466 54 F N 3.594 123.538 119.950 -0.010 0.000 2.508 54 F HA 0.612 5.374 4.527 0.127 -0.158 0.325 54 F C -0.428 175.418 175.800 0.078 0.000 1.090 54 F CA -1.440 56.582 58.000 0.036 0.000 0.945 54 F CB 3.061 41.943 39.000 -0.195 0.000 1.156 54 F HN 0.133 8.522 8.300 0.149 0.000 0.463 55 L N -0.896 120.529 121.223 0.337 0.000 2.283 55 L HA 0.655 5.212 4.340 0.122 -0.143 0.259 55 L C -1.132 175.835 176.870 0.163 0.000 1.027 55 L CA -1.040 53.902 54.840 0.170 0.000 0.828 55 L CB 4.122 46.228 42.059 0.080 0.000 1.380 55 L HN 0.304 8.811 8.230 0.461 0.000 0.425 56 E N 0.264 120.474 120.200 0.015 0.000 2.361 56 E HA 0.298 4.706 4.350 -0.122 -0.132 0.270 56 E C -2.001 174.508 176.600 -0.151 0.000 0.911 56 E CA -0.704 55.657 56.400 -0.066 0.000 0.818 56 E CB 3.398 33.097 29.700 -0.001 0.000 1.332 56 E HN 0.468 8.829 8.360 0.002 0.000 0.402 57 V N 6.664 126.389 119.914 -0.315 0.000 2.481 57 V HA 0.018 4.051 4.120 -0.144 0.000 0.286 57 V C -1.990 174.043 176.094 -0.101 0.000 1.042 57 V CA -0.536 61.616 62.300 -0.248 0.000 0.928 57 V CB 1.627 33.159 31.823 -0.485 0.000 0.986 57 V HN -0.077 7.830 8.190 -0.471 0.000 0.462 58 D N 5.658 126.050 120.400 -0.014 0.000 2.359 58 D HA 0.330 5.188 4.640 0.049 -0.189 0.230 58 D C 0.984 177.343 176.300 0.098 0.000 1.118 58 D CA -2.335 51.699 54.000 0.057 0.000 0.844 58 D CB 1.057 41.906 40.800 0.082 0.000 1.059 58 D HN -0.201 8.161 8.370 -0.012 0.000 0.493 59 V N 1.506 121.499 119.914 0.131 0.000 3.559 59 V HA 0.005 4.188 4.120 0.105 0.000 0.272 59 V C -0.634 175.540 176.094 0.132 0.000 1.235 59 V CA 1.387 63.766 62.300 0.131 0.000 1.192 59 V CB -0.165 31.737 31.823 0.132 0.000 0.930 59 V HN -0.230 8.033 8.190 0.121 0.000 0.492 60 D N 0.103 120.589 120.400 0.143 0.000 2.615 60 D HA -0.050 4.590 4.640 0.000 0.000 0.259 60 D C -0.006 176.301 176.300 0.013 0.000 0.999 60 D CA 1.669 55.702 54.000 0.055 0.000 0.938 60 D CB 0.679 41.519 40.800 0.067 0.000 1.121 60 D HN -0.007 8.440 8.370 0.158 0.018 0.487 61 D N -1.148 119.275 120.400 0.038 0.000 2.398 61 D HA 0.110 4.751 4.640 0.001 0.000 0.210 61 D C 0.855 177.167 176.300 0.020 0.000 1.094 61 D CA 0.120 54.131 54.000 0.019 0.000 0.839 61 D CB 1.598 42.413 40.800 0.025 0.000 0.963 61 D HN -0.577 7.835 8.370 0.070 0.000 0.506 62 C N -0.096 119.222 119.300 0.030 0.000 2.751 62 C HA 0.430 5.039 4.460 0.015 -0.139 0.248 62 C C -0.054 174.948 174.990 0.021 0.000 1.710 62 C CA -2.675 56.357 59.018 0.023 0.000 1.676 62 C CB -0.422 27.334 27.740 0.026 0.000 3.106 62 C HN -0.263 7.942 8.230 0.044 0.051 0.502 63 Q N 1.151 120.958 119.800 0.012 0.000 2.291 63 Q HA -0.368 3.978 4.340 0.010 0.000 0.206 63 Q C 1.110 177.099 176.000 -0.018 0.000 0.976 63 Q CA 3.587 59.390 55.803 0.000 0.000 0.875 63 Q CB -0.428 28.305 28.738 -0.008 0.000 0.927 63 Q HN 0.412 8.631 8.270 0.009 0.056 0.450 64 D N -1.617 118.773 120.400 -0.016 0.000 2.117 64 D HA -0.264 4.360 4.640 -0.027 0.000 0.197 64 D C 0.956 177.225 176.300 -0.052 0.000 0.987 64 D CA 2.290 56.274 54.000 -0.026 0.000 0.829 64 D CB -1.146 39.647 40.800 -0.012 0.000 0.961 64 D HN 0.263 8.579 8.370 -0.007 0.049 0.460 65 V N 0.024 119.901 119.914 -0.061 0.000 2.379 65 V HA -0.251 3.756 4.120 -0.189 0.000 0.245 65 V C 1.699 177.700 176.094 -0.155 0.000 1.044 65 V CA 2.466 64.680 62.300 -0.145 0.000 1.036 65 V CB -0.124 31.596 31.823 -0.170 0.000 0.664 65 V HN -0.734 7.437 8.190 -0.032 0.000 0.453 66 A N -0.909 121.869 122.820 -0.070 0.000 1.858 66 A HA -0.320 3.773 4.320 -0.377 0.000 0.216 66 A C 2.234 179.704 177.584 -0.191 0.000 1.190 66 A CA 3.316 55.254 52.037 -0.166 0.000 0.617 66 A CB -0.968 18.011 19.000 -0.035 0.000 0.827 66 A HN -0.444 7.701 8.150 -0.008 0.000 0.443 67 S N -4.134 111.500 115.700 -0.110 0.000 2.500 67 S HA -0.274 4.141 4.470 -0.092 0.000 0.239 67 S C 1.115 175.656 174.600 -0.099 0.000 0.989 67 S CA 2.417 60.562 58.200 -0.091 0.000 0.951 67 S CB -0.110 63.056 63.200 -0.056 0.000 0.759 67 S HN -0.004 8.145 8.310 -0.077 0.115 0.523 68 E N -0.439 119.686 120.200 -0.125 0.000 2.170 68 E HA -0.092 4.220 4.350 -0.064 0.000 0.191 68 E C 0.512 177.044 176.600 -0.113 0.000 0.981 68 E CA 1.811 58.150 56.400 -0.102 0.000 0.830 68 E CB 0.379 30.012 29.700 -0.112 0.000 0.775 68 E HN -0.422 7.706 8.360 -0.147 0.144 0.470 69 C N -2.668 116.506 119.300 -0.209 0.000 2.697 69 C HA 0.007 4.407 4.460 -0.099 0.000 0.267 69 C C -0.787 174.095 174.990 -0.180 0.000 1.278 69 C CA 0.247 59.138 59.018 -0.213 0.000 1.708 69 C CB 1.470 28.937 27.740 -0.455 0.000 1.860 69 C HN -0.405 7.541 8.230 -0.279 0.117 0.589 70 E N -2.724 117.384 120.200 -0.153 0.000 2.389 70 E HA -0.365 3.928 4.350 -0.095 0.000 0.243 70 E C -1.140 175.383 176.600 -0.128 0.000 1.154 70 E CA 0.667 57.001 56.400 -0.111 0.000 0.723 70 E CB -1.639 28.017 29.700 -0.073 0.000 1.261 70 E HN -0.457 7.614 8.360 -0.153 0.198 0.390 71 V N -2.822 116.985 119.914 -0.177 0.000 2.881 71 V HA -0.075 3.954 4.120 -0.152 0.000 0.303 71 V C 0.115 176.150 176.094 -0.099 0.000 1.070 71 V CA -0.346 61.855 62.300 -0.165 0.000 1.074 71 V CB 0.304 31.988 31.823 -0.232 0.000 1.012 71 V HN -0.822 7.240 8.190 -0.213 0.000 0.482 72 K N 2.905 123.259 120.400 -0.076 0.000 2.684 72 K HA 0.204 4.499 4.320 -0.041 0.000 0.189 72 K C -1.439 175.140 176.600 -0.036 0.000 1.154 72 K CA 0.045 56.304 56.287 -0.047 0.000 1.109 72 K CB 0.351 32.828 32.500 -0.038 0.000 0.826 72 K HN 0.587 8.787 8.250 -0.083 0.000 0.501 73 C N -1.786 117.486 119.300 -0.047 0.000 3.234 73 C HA 0.223 4.668 4.460 -0.025 0.000 0.439 73 C C -1.647 173.305 174.990 -0.064 0.000 0.946 73 C CA -0.642 58.352 59.018 -0.039 0.000 1.193 73 C CB 2.250 29.971 27.740 -0.031 0.000 1.579 73 C HN -0.549 7.643 8.230 -0.065 0.000 0.614 74 T N 0.640 115.157 114.554 -0.061 0.000 2.925 74 T HA 0.367 4.709 4.350 -0.140 -0.075 0.285 74 T C -1.827 172.803 174.700 -0.117 0.000 1.021 74 T CA -2.820 59.216 62.100 -0.106 0.000 1.042 74 T CB 0.878 69.695 68.868 -0.085 0.000 1.037 74 T HN -0.163 8.054 8.240 -0.039 0.000 0.481 75 P HA 0.140 4.520 4.420 -0.293 -0.136 0.278 75 P C -1.489 175.571 177.300 -0.399 0.000 1.238 75 P CA -0.682 62.221 63.100 -0.328 0.000 0.794 75 P CB 1.099 32.540 31.700 -0.432 0.000 0.955 76 T N 3.102 117.380 114.554 -0.460 0.000 2.840 76 T HA 0.322 4.462 4.350 -0.351 0.000 0.287 76 T C -1.792 172.617 174.700 -0.485 0.000 0.991 76 T CA -0.420 61.455 62.100 -0.375 0.000 0.964 76 T CB 2.101 70.859 68.868 -0.184 0.000 0.954 76 T HN 0.342 8.224 8.240 -0.416 0.109 0.438 77 F N 6.927 126.673 119.950 -0.339 0.000 2.408 77 F HA 0.611 5.179 4.527 -0.246 -0.189 0.344 77 F C -0.762 174.971 175.800 -0.111 0.000 1.112 77 F CA -1.011 56.787 58.000 -0.336 0.000 1.096 77 F CB 1.834 40.448 39.000 -0.644 0.000 1.129 77 F HN -0.057 7.964 8.300 -0.466 0.000 0.486 78 Q N 0.009 119.947 119.800 0.230 0.000 2.413 78 Q HA 0.459 4.954 4.340 0.258 0.000 0.276 78 Q C -1.377 174.677 176.000 0.090 0.000 1.099 78 Q CA -1.277 54.662 55.803 0.226 0.000 0.814 78 Q CB 4.936 33.854 28.738 0.299 0.000 1.379 78 Q HN 0.590 8.995 8.270 0.224 0.000 0.436 79 F N 0.089 119.926 119.950 -0.188 0.000 2.427 79 F HA 0.244 4.792 4.527 0.034 0.000 0.348 79 F C -1.589 174.009 175.800 -0.337 0.000 1.125 79 F CA -1.215 56.712 58.000 -0.120 0.000 0.989 79 F CB 1.732 40.705 39.000 -0.046 0.000 1.165 79 F HN 0.805 9.188 8.300 0.139 0.000 0.442 80 F N 3.108 123.164 119.950 0.177 0.000 2.508 80 F HA 0.469 5.234 4.527 0.151 -0.147 0.325 80 F C -1.500 174.341 175.800 0.068 0.000 1.090 80 F CA -1.415 56.661 58.000 0.127 0.000 0.945 80 F CB 4.296 43.357 39.000 0.101 0.000 1.156 80 F HN 1.011 9.340 8.300 0.235 0.112 0.463 81 K N -0.456 120.088 120.400 0.240 0.000 2.535 81 K HA 0.436 4.818 4.320 0.103 0.000 0.250 81 K C 0.043 176.704 176.600 0.101 0.000 0.948 81 K CA -0.876 55.489 56.287 0.129 0.000 0.796 81 K CB 2.973 35.531 32.500 0.097 0.000 1.216 81 K HN 0.760 9.053 8.250 0.278 0.124 0.432 82 K N 4.220 124.654 120.400 0.056 0.000 3.274 82 K HA -0.364 3.963 4.320 0.011 0.000 0.305 82 K C -0.404 176.214 176.600 0.031 0.000 1.225 82 K CA 1.471 57.777 56.287 0.031 0.000 0.904 82 K CB -0.843 31.678 32.500 0.034 0.000 1.227 82 K HN 0.921 9.197 8.250 0.043 0.000 0.453 83 G N -5.632 103.199 108.800 0.053 0.000 2.134 83 G HA2 -0.373 3.557 3.960 -0.051 0.000 0.209 83 G HA3 -0.373 3.576 3.960 -0.017 0.000 0.209 83 G C -1.097 173.891 174.900 0.147 0.000 0.993 83 G CA -0.298 44.818 45.100 0.027 0.000 0.669 83 G HN 0.114 8.368 8.290 0.086 0.088 0.519 84 Q N -0.293 119.641 119.800 0.223 0.000 2.337 84 Q HA 0.163 4.654 4.340 0.252 0.000 0.270 84 Q C -1.122 175.046 176.000 0.280 0.000 1.043 84 Q CA -1.546 54.399 55.803 0.238 0.000 0.794 84 Q CB 3.658 32.473 28.738 0.127 0.000 1.281 84 Q HN -0.012 8.257 8.270 0.201 0.122 0.446 85 K N 6.383 126.934 120.400 0.252 0.000 2.401 85 K HA -0.074 4.191 4.320 -0.373 -0.169 0.278 85 K C 0.012 176.592 176.600 -0.033 0.000 1.018 85 K CA 1.252 57.500 56.287 -0.065 0.000 0.981 85 K CB 0.187 32.640 32.500 -0.078 0.000 0.933 85 K HN 0.543 8.970 8.250 0.295 0.000 0.477 86 V N 1.439 121.314 119.914 -0.066 0.000 3.408 86 V HA 0.465 4.576 4.120 -0.016 0.000 0.263 86 V C -0.490 175.569 176.094 -0.058 0.000 1.503 86 V CA -0.648 61.638 62.300 -0.023 0.000 1.046 86 V CB 1.807 33.639 31.823 0.016 0.000 0.851 86 V HN 0.459 8.570 8.190 -0.131 0.000 0.435 87 G N 0.215 108.979 108.800 -0.061 0.000 2.718 87 G HA2 0.265 4.150 3.960 -0.124 0.000 0.295 87 G HA3 0.265 4.015 3.960 -0.349 0.000 0.295 87 G C -3.278 171.626 174.900 0.007 0.000 1.421 87 G CA -0.052 44.965 45.100 -0.138 0.000 0.902 87 G HN -0.840 7.431 8.290 -0.032 0.000 0.501 88 E N 0.435 120.654 120.200 0.033 0.000 2.406 88 E HA 0.415 5.068 4.350 0.284 -0.133 0.297 88 E C -2.039 174.679 176.600 0.197 0.000 0.917 88 E CA -0.522 55.963 56.400 0.142 0.000 0.795 88 E CB 3.102 32.820 29.700 0.029 0.000 1.285 88 E HN -0.034 8.315 8.360 -0.018 0.000 0.400 89 F N 2.781 122.823 119.950 0.153 0.000 2.596 89 F HA 0.505 5.068 4.527 0.059 0.000 0.311 89 F C -2.132 173.775 175.800 0.178 0.000 1.116 89 F CA -0.843 57.226 58.000 0.116 0.000 0.957 89 F CB 3.012 42.061 39.000 0.081 0.000 1.250 89 F HN 0.074 8.430 8.300 0.094 0.000 0.444 90 S N 3.518 119.278 115.700 0.100 0.000 2.747 90 S HA 0.102 4.448 4.470 -0.206 0.000 0.300 90 S C -0.480 174.234 174.600 0.189 0.000 1.121 90 S CA -0.693 57.499 58.200 -0.014 0.000 0.995 90 S CB 2.538 65.719 63.200 -0.033 0.000 1.113 90 S HN 0.128 8.560 8.310 0.204 0.000 0.547 91 G N -1.476 107.389 108.800 0.109 0.000 2.627 91 G HA2 -0.106 3.906 3.960 0.085 0.000 0.680 91 G HA3 -0.106 3.985 3.960 0.218 0.000 0.680 91 G C -1.193 173.820 174.900 0.189 0.000 1.341 91 G CA -0.445 44.749 45.100 0.158 0.000 0.835 91 G HN -0.252 8.034 8.290 -0.007 0.000 0.643 92 A N 3.100 125.985 122.820 0.109 0.000 3.030 92 A HA -0.002 4.394 4.320 0.126 0.000 0.273 92 A C -1.011 176.643 177.584 0.117 0.000 1.841 92 A CA -0.185 51.911 52.037 0.098 0.000 1.479 92 A CB -1.019 17.993 19.000 0.020 0.000 1.048 92 A HN 0.354 8.545 8.150 0.069 0.000 0.612 93 N N 1.582 120.422 118.700 0.234 0.000 2.296 93 N HA 0.159 4.941 4.740 0.070 0.000 0.294 93 N C -0.425 175.188 175.510 0.172 0.000 1.033 93 N CA -0.159 52.993 53.050 0.170 0.000 0.839 93 N CB 1.749 40.350 38.487 0.191 0.000 1.395 93 N HN -0.065 8.487 8.380 0.372 0.051 0.479 94 K N 3.751 124.186 120.400 0.058 0.000 2.273 94 K HA 0.025 4.398 4.320 0.088 0.000 0.206 94 K C 1.124 177.770 176.600 0.076 0.000 1.072 94 K CA 2.028 58.358 56.287 0.070 0.000 0.953 94 K CB 0.270 32.790 32.500 0.033 0.000 1.043 94 K HN 0.440 8.694 8.250 0.006 0.000 0.477 95 E N -0.211 120.021 120.200 0.053 0.000 2.339 95 E HA -0.391 4.002 4.350 0.072 0.000 0.201 95 E C 1.540 178.149 176.600 0.015 0.000 1.015 95 E CA 2.920 59.347 56.400 0.046 0.000 0.841 95 E CB -0.492 29.224 29.700 0.026 0.000 0.754 95 E HN 0.429 8.808 8.360 0.032 0.000 0.508 96 K N -1.232 119.163 120.400 -0.008 0.000 2.098 96 K HA -0.158 4.086 4.320 -0.126 0.000 0.203 96 K C 1.593 178.168 176.600 -0.042 0.000 1.051 96 K CA 2.463 58.683 56.287 -0.112 0.000 0.957 96 K CB -0.295 32.031 32.500 -0.290 0.000 0.738 96 K HN -0.159 8.025 8.250 0.020 0.077 0.447 97 L N -0.891 120.381 121.223 0.083 0.000 1.997 97 L HA -0.563 3.980 4.340 0.338 0.000 0.216 97 L C 1.521 178.470 176.870 0.132 0.000 1.074 97 L CA 3.387 58.324 54.840 0.161 0.000 0.763 97 L CB -0.558 41.526 42.059 0.041 0.000 0.890 97 L HN -0.126 8.074 8.230 0.096 0.087 0.434 98 E N -1.215 119.042 120.200 0.094 0.000 2.007 98 E HA -0.535 3.864 4.350 0.081 0.000 0.203 98 E C 1.818 178.458 176.600 0.066 0.000 1.020 98 E CA 3.390 59.845 56.400 0.093 0.000 0.845 98 E CB -0.270 29.501 29.700 0.118 0.000 0.779 98 E HN -0.710 7.705 8.360 0.091 0.000 0.466 99 A N -1.703 121.141 122.820 0.040 0.000 1.927 99 A HA -0.432 3.904 4.320 0.026 0.000 0.220 99 A C 2.455 180.037 177.584 -0.004 0.000 1.185 99 A CA 3.183 55.225 52.037 0.010 0.000 0.639 99 A CB -0.756 18.228 19.000 -0.026 0.000 0.820 99 A HN -0.309 7.862 8.150 0.036 0.000 0.451 100 T N 0.800 115.349 114.554 -0.008 0.000 2.684 100 T HA -0.354 3.919 4.350 -0.129 0.000 0.267 100 T C 2.684 177.443 174.700 0.098 0.000 1.036 100 T CA 4.649 66.737 62.100 -0.020 0.000 1.148 100 T CB -0.219 68.690 68.868 0.068 0.000 0.863 100 T HN 0.043 8.165 8.240 -0.011 0.111 0.436 101 I N 2.544 123.238 120.570 0.207 0.000 2.286 101 I HA -0.559 3.833 4.170 0.370 0.000 0.248 101 I C 1.183 177.341 176.117 0.068 0.000 1.115 101 I CA 4.182 65.590 61.300 0.181 0.000 1.392 101 I CB -0.206 37.782 38.000 -0.020 0.000 1.065 101 I HN 0.618 8.757 8.210 0.187 0.183 0.418 102 N N -1.335 117.390 118.700 0.042 0.000 2.519 102 N HA -0.239 4.531 4.740 0.050 0.000 0.186 102 N C 0.975 176.496 175.510 0.019 0.000 1.062 102 N CA 2.370 55.443 53.050 0.039 0.000 0.910 102 N CB -0.182 38.331 38.487 0.044 0.000 0.958 102 N HN -0.295 8.013 8.380 0.045 0.098 0.445 103 E N -0.551 119.650 120.200 0.001 0.000 2.016 103 E HA -0.177 4.152 4.350 -0.034 0.000 0.190 103 E C 0.785 177.376 176.600 -0.016 0.000 0.985 103 E CA 2.446 58.824 56.400 -0.036 0.000 0.802 103 E CB 0.304 29.939 29.700 -0.109 0.000 0.762 103 E HN -0.100 8.108 8.360 0.011 0.159 0.448 104 L N -2.297 118.933 121.223 0.011 0.000 2.628 104 L HA 0.204 4.552 4.340 0.013 0.000 0.229 104 L C 0.479 177.378 176.870 0.049 0.000 1.137 104 L CA -0.507 54.353 54.840 0.034 0.000 0.909 104 L CB -0.229 41.871 42.059 0.068 0.000 1.137 104 L HN -0.670 7.579 8.230 0.031 0.000 0.470 105 V N 0.000 119.942 119.914 0.047 0.000 2.409 105 V HA 0.000 4.145 4.120 0.041 0.000 0.244 105 V CA 0.000 62.327 62.300 0.045 0.000 1.235 105 V CB 0.000 31.855 31.823 0.054 0.000 1.184 105 V HN 0.000 8.049 8.190 0.044 0.167 0.556