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 1m7t_21_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DAQDVAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLV 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 4.509 4.480 0.049 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 V N 0.805 120.734 119.914 0.025 0.000 2.769 2 V HA 0.545 4.924 4.120 0.027 -0.242 0.312 2 V C -0.689 175.430 176.094 0.041 0.000 1.058 2 V CA -1.827 60.476 62.300 0.005 0.000 0.952 2 V CB 1.558 33.289 31.823 -0.154 0.000 1.019 2 V HN 0.211 8.438 8.190 0.061 0.000 0.445 3 K N 2.641 123.065 120.400 0.041 0.000 2.565 3 K HA 0.266 4.614 4.320 0.046 0.000 0.249 3 K C -1.607 175.014 176.600 0.036 0.000 0.958 3 K CA -1.548 54.762 56.287 0.039 0.000 0.806 3 K CB 1.592 34.108 32.500 0.027 0.000 1.194 3 K HN 0.063 8.340 8.250 0.044 0.000 0.434 4 Q N 5.853 125.672 119.800 0.032 0.000 2.293 4 Q HA 0.147 4.688 4.340 0.001 -0.201 0.263 4 Q C -0.292 175.714 176.000 0.009 0.000 1.002 4 Q CA 0.362 56.173 55.803 0.013 0.000 0.910 4 Q CB 0.495 29.241 28.738 0.014 0.000 1.185 4 Q HN 0.395 8.689 8.270 0.040 0.000 0.401 5 I N 8.791 129.358 120.570 -0.004 0.000 2.307 5 I HA 0.049 4.235 4.170 0.027 0.000 0.289 5 I C -0.940 175.162 176.117 -0.025 0.000 1.021 5 I CA -0.484 60.824 61.300 0.013 0.000 1.224 5 I CB 0.482 38.532 38.000 0.084 0.000 1.376 5 I HN 0.288 8.480 8.210 -0.029 0.000 0.470 6 E N 6.863 127.059 120.200 -0.007 0.000 2.419 6 E HA 0.075 4.406 4.350 -0.032 0.000 0.190 6 E C -0.906 175.693 176.600 -0.001 0.000 1.040 6 E CA -0.191 56.201 56.400 -0.013 0.000 0.900 6 E CB 0.400 30.098 29.700 -0.003 0.000 1.054 6 E HN 0.479 8.843 8.360 0.007 0.000 0.462 7 S N -3.661 112.045 115.700 0.010 0.000 2.588 7 S HA 0.168 4.648 4.470 0.017 0.000 0.269 7 S C -0.619 174.011 174.600 0.050 0.000 1.157 7 S CA -1.383 56.832 58.200 0.025 0.000 0.824 7 S CB 2.131 65.349 63.200 0.030 0.000 1.126 7 S HN -0.647 7.585 8.310 0.014 0.086 0.464 8 K N 2.541 122.974 120.400 0.055 0.000 2.228 8 K HA -0.074 4.311 4.320 0.109 0.000 0.202 8 K C 1.198 177.871 176.600 0.122 0.000 1.051 8 K CA 2.971 59.313 56.287 0.091 0.000 0.960 8 K CB -0.140 32.397 32.500 0.061 0.000 0.743 8 K HN 0.678 8.952 8.250 0.041 0.000 0.458 9 T N 0.747 115.349 114.554 0.081 0.000 2.942 9 T HA -0.118 4.272 4.350 0.068 0.000 0.265 9 T C 1.486 176.228 174.700 0.069 0.000 1.062 9 T CA 3.042 65.182 62.100 0.066 0.000 1.139 9 T CB -0.235 68.657 68.868 0.041 0.000 0.883 9 T HN -0.161 8.087 8.240 0.061 0.028 0.468 10 A N 2.468 125.335 122.820 0.078 0.000 1.930 10 A HA -0.043 4.466 4.320 0.041 -0.165 0.217 10 A C 1.979 179.624 177.584 0.102 0.000 1.175 10 A CA 2.726 54.805 52.037 0.070 0.000 0.627 10 A CB -0.948 18.088 19.000 0.061 0.000 0.815 10 A HN 0.066 8.262 8.150 0.076 0.000 0.443 11 F N -0.559 119.369 119.950 -0.036 0.000 2.095 11 F HA -0.462 4.008 4.527 -0.095 0.000 0.298 11 F C 1.720 177.475 175.800 -0.075 0.000 1.104 11 F CA 3.291 61.252 58.000 -0.065 0.000 1.232 11 F CB 0.013 38.997 39.000 -0.026 0.000 0.987 11 F HN -0.644 7.815 8.300 0.265 0.000 0.475 12 Q N -2.790 117.006 119.800 -0.007 0.000 2.079 12 Q HA -0.403 3.821 4.340 -0.193 0.000 0.200 12 Q C 2.607 178.544 176.000 -0.105 0.000 0.974 12 Q CA 2.852 58.601 55.803 -0.091 0.000 0.840 12 Q CB -0.670 28.072 28.738 0.006 0.000 0.898 12 Q HN -0.450 7.900 8.270 0.133 0.000 0.430 13 E N 0.443 120.612 120.200 -0.052 0.000 2.058 13 E HA -0.347 3.981 4.350 -0.037 0.000 0.194 13 E C 2.349 178.903 176.600 -0.076 0.000 0.997 13 E CA 2.827 59.200 56.400 -0.045 0.000 0.801 13 E CB -0.184 29.507 29.700 -0.014 0.000 0.746 13 E HN -0.380 7.897 8.360 -0.012 0.075 0.450 14 A N -0.929 121.829 122.820 -0.102 0.000 1.930 14 A HA -0.190 4.085 4.320 -0.075 0.000 0.217 14 A C 2.152 179.624 177.584 -0.187 0.000 1.175 14 A CA 2.910 54.874 52.037 -0.121 0.000 0.627 14 A CB -0.584 18.350 19.000 -0.109 0.000 0.815 14 A HN 0.154 8.251 8.150 -0.088 0.000 0.443 15 L N -2.169 118.873 121.223 -0.302 0.000 2.083 15 L HA -0.460 3.686 4.340 -0.323 0.000 0.209 15 L C 1.767 178.541 176.870 -0.160 0.000 1.083 15 L CA 2.878 57.528 54.840 -0.316 0.000 0.752 15 L CB -0.325 41.459 42.059 -0.460 0.000 0.899 15 L HN -0.170 7.756 8.230 -0.348 0.094 0.433 16 D N -1.642 118.686 120.400 -0.119 0.000 2.219 16 D HA -0.261 4.346 4.640 -0.055 0.000 0.205 16 D C 1.147 177.416 176.300 -0.051 0.000 0.970 16 D CA 2.858 56.818 54.000 -0.066 0.000 0.851 16 D CB 0.077 40.848 40.800 -0.048 0.000 0.943 16 D HN -0.242 7.955 8.370 -0.134 0.093 0.488 17 A N -2.052 120.733 122.820 -0.059 0.000 1.898 17 A HA -0.181 4.122 4.320 -0.028 0.000 0.216 17 A C 1.352 178.917 177.584 -0.033 0.000 1.181 17 A CA 2.452 54.465 52.037 -0.039 0.000 0.620 17 A CB -0.527 18.450 19.000 -0.038 0.000 0.819 17 A HN -0.739 7.222 8.150 -0.079 0.141 0.442 18 A N -2.838 119.955 122.820 -0.045 0.000 1.825 18 A HA -0.308 4.002 4.320 -0.016 0.000 0.214 18 A C 1.197 178.769 177.584 -0.019 0.000 1.206 18 A CA 1.853 53.873 52.037 -0.028 0.000 0.609 18 A CB 0.591 19.569 19.000 -0.037 0.000 0.851 18 A HN -0.800 7.309 8.150 -0.068 0.000 0.445 19 G N -2.039 106.747 108.800 -0.024 0.000 4.269 19 G HA2 -0.510 3.442 3.960 -0.014 0.000 0.290 19 G HA3 -0.510 3.444 3.960 -0.010 0.000 0.290 19 G C -0.208 174.690 174.900 -0.003 0.000 1.570 19 G CA 1.182 46.274 45.100 -0.012 0.000 1.072 19 G HN -0.420 7.848 8.290 -0.037 0.000 0.681 20 D N 4.066 124.466 120.400 -0.000 0.000 2.360 20 D HA 0.140 4.783 4.640 0.004 0.000 0.210 20 D C -0.239 176.064 176.300 0.006 0.000 1.047 20 D CA -0.564 53.438 54.000 0.003 0.000 0.854 20 D CB 0.852 41.654 40.800 0.003 0.000 0.936 20 D HN -0.128 8.242 8.370 -0.001 0.000 0.514 21 K N -0.688 119.716 120.400 0.006 0.000 2.202 21 K HA -0.037 4.295 4.320 0.019 0.000 0.264 21 K C -1.320 175.286 176.600 0.010 0.000 1.010 21 K CA -0.211 56.084 56.287 0.014 0.000 0.940 21 K CB 0.771 33.282 32.500 0.018 0.000 0.983 21 K HN -0.990 7.216 8.250 0.003 0.046 0.475 22 L N 2.688 123.918 121.223 0.012 0.000 2.360 22 L HA 0.038 4.374 4.340 -0.007 0.000 0.276 22 L C -0.688 176.170 176.870 -0.021 0.000 1.121 22 L CA -0.083 54.753 54.840 -0.008 0.000 0.845 22 L CB 0.528 42.573 42.059 -0.022 0.000 1.143 22 L HN 0.108 8.354 8.230 0.026 0.000 0.452 23 V N 8.068 127.978 119.914 -0.008 0.000 2.328 23 V HA 0.204 4.417 4.120 -0.057 -0.127 0.278 23 V C -2.026 174.061 176.094 -0.012 0.000 1.021 23 V CA -0.827 61.463 62.300 -0.017 0.000 0.838 23 V CB 0.525 32.349 31.823 0.001 0.000 0.999 23 V HN 0.974 9.176 8.190 0.021 0.000 0.447 24 V N 10.610 130.413 119.914 -0.184 0.000 2.347 24 V HA 0.669 4.921 4.120 -0.029 -0.149 0.280 24 V C -1.909 174.160 176.094 -0.042 0.000 1.021 24 V CA -2.645 59.527 62.300 -0.214 0.000 0.847 24 V CB 0.982 32.446 31.823 -0.597 0.000 0.990 24 V HN -0.296 7.723 8.190 -0.286 0.000 0.444 25 V N 5.287 125.331 119.914 0.218 0.000 3.046 25 V HA 0.804 5.242 4.120 0.324 -0.124 0.316 25 V C -1.920 174.223 176.094 0.081 0.000 1.104 25 V CA -4.191 58.256 62.300 0.245 0.000 1.006 25 V CB 3.261 35.233 31.823 0.249 0.000 1.058 25 V HN 1.202 9.422 8.190 0.240 0.114 0.440 26 D N 0.128 120.383 120.400 -0.242 0.000 2.649 26 D HA 0.491 5.185 4.640 -0.164 -0.152 0.249 26 D C -1.716 174.419 176.300 -0.275 0.000 1.112 26 D CA -1.544 52.239 54.000 -0.363 0.000 0.850 26 D CB 3.808 44.080 40.800 -0.881 0.000 1.399 26 D HN -0.243 7.987 8.370 -0.233 0.000 0.503 27 F N 5.944 125.785 119.950 -0.181 0.000 2.350 27 F HA 0.564 5.208 4.527 -0.150 -0.206 0.365 27 F C -0.673 175.027 175.800 -0.167 0.000 1.122 27 F CA -0.589 57.322 58.000 -0.149 0.000 1.139 27 F CB 0.935 39.871 39.000 -0.106 0.000 1.220 27 F HN 0.758 9.034 8.300 0.142 0.109 0.499 28 S N 2.739 118.359 115.700 -0.132 0.000 2.801 28 S HA 0.434 4.815 4.470 -0.150 0.000 0.312 28 S C -1.581 172.919 174.600 -0.167 0.000 1.112 28 S CA -1.914 56.192 58.200 -0.157 0.000 0.943 28 S CB 3.126 66.216 63.200 -0.185 0.000 1.269 28 S HN 0.340 8.506 8.310 -0.241 0.000 0.558 29 A N -1.734 120.935 122.820 -0.252 0.000 2.572 29 A HA 0.659 5.064 4.320 -0.148 -0.173 0.295 29 A C 1.253 178.685 177.584 -0.254 0.000 1.072 29 A CA -1.082 50.773 52.037 -0.303 0.000 0.691 29 A CB 3.727 22.307 19.000 -0.700 0.000 1.291 29 A HN 0.053 8.043 8.150 -0.266 0.000 0.404 30 T N 2.506 117.009 114.554 -0.085 0.000 2.821 30 T HA -0.247 4.088 4.350 -0.025 0.000 0.267 30 T C 0.841 175.567 174.700 0.044 0.000 1.046 30 T CA 3.019 65.126 62.100 0.012 0.000 1.139 30 T CB 0.114 69.044 68.868 0.103 0.000 0.871 30 T HN 0.682 8.929 8.240 0.013 0.000 0.454 31 W N -3.787 117.511 121.300 -0.004 0.000 3.405 31 W HA 0.260 4.918 4.660 -0.003 0.000 0.300 31 W C -1.442 175.077 176.519 -0.001 0.000 1.286 31 W CA -3.293 54.051 57.345 -0.002 0.000 1.762 31 W CB -1.429 28.030 29.460 -0.001 0.000 1.087 31 W HN -0.646 7.613 8.180 0.131 0.000 0.703 32 C N 2.580 121.629 119.300 -0.418 0.000 2.365 32 C HA 0.223 4.416 4.460 -0.444 0.000 0.351 32 C C 0.304 175.189 174.990 -0.176 0.000 1.240 32 C CA -0.271 58.495 59.018 -0.420 0.000 2.062 32 C CB 1.366 28.793 27.740 -0.520 0.000 2.387 32 C HN -0.650 7.145 8.230 -0.373 0.211 0.537 33 G N 2.774 111.504 108.800 -0.117 0.000 2.688 33 G HA2 0.256 4.188 3.960 -0.046 0.000 0.214 33 G HA3 0.256 4.198 3.960 -0.029 0.000 0.214 33 G C -1.155 173.710 174.900 -0.058 0.000 1.211 33 G CA 1.191 46.256 45.100 -0.058 0.000 0.853 33 G HN 0.394 8.606 8.290 -0.129 0.000 0.591 34 P HA -0.101 4.317 4.420 -0.005 0.000 0.218 34 P C 0.660 177.934 177.300 -0.043 0.000 1.146 34 P CA 1.647 64.729 63.100 -0.030 0.000 0.813 34 P CB -0.434 31.249 31.700 -0.027 0.000 0.778 35 C N -3.945 115.300 119.300 -0.090 0.000 2.429 35 C HA -0.277 4.126 4.460 -0.095 0.000 0.277 35 C C 2.571 177.508 174.990 -0.088 0.000 1.262 35 C CA 3.741 62.694 59.018 -0.108 0.000 1.733 35 C CB -1.160 26.479 27.740 -0.168 0.000 2.010 35 C HN -0.431 7.688 8.230 -0.117 0.040 0.483 36 K N -0.656 119.695 120.400 -0.081 0.000 2.211 36 K HA -0.245 4.033 4.320 -0.070 0.000 0.203 36 K C 2.012 178.572 176.600 -0.068 0.000 1.050 36 K CA 2.796 59.042 56.287 -0.068 0.000 0.945 36 K CB -0.356 32.108 32.500 -0.059 0.000 0.732 36 K HN -0.287 7.820 8.250 -0.087 0.091 0.451 37 M N -2.584 116.988 119.600 -0.048 0.000 2.374 37 M HA -0.240 4.177 4.480 -0.105 0.000 0.264 37 M C 1.165 177.437 176.300 -0.047 0.000 1.067 37 M CA 3.005 58.277 55.300 -0.047 0.000 1.103 37 M CB 0.394 33.016 32.600 0.037 0.000 1.402 37 M HN -0.715 7.414 8.290 -0.037 0.139 0.444 38 I N -2.537 118.052 120.570 0.031 0.000 3.030 38 I HA -0.186 4.216 4.170 0.387 0.000 0.270 38 I C 1.531 177.719 176.117 0.119 0.000 1.211 38 I CA 0.433 61.829 61.300 0.159 0.000 1.479 38 I CB -0.742 37.327 38.000 0.114 0.000 1.105 38 I HN -0.517 7.536 8.210 0.000 0.156 0.447 39 K N 1.499 121.907 120.400 0.014 0.000 2.020 39 K HA -0.183 4.231 4.320 0.156 0.000 0.212 39 K C -0.639 176.017 176.600 0.094 0.000 1.050 39 K CA 6.051 62.385 56.287 0.079 0.000 0.929 39 K CB -2.326 30.188 32.500 0.023 0.000 0.714 39 K HN -0.739 7.380 8.250 -0.034 0.111 0.443 40 P HA -0.202 4.152 4.420 -0.110 0.000 0.216 40 P C 1.430 178.662 177.300 -0.113 0.000 1.157 40 P CA 3.330 66.286 63.100 -0.239 0.000 0.880 40 P CB -0.275 31.076 31.700 -0.582 0.000 0.791 41 F N -4.810 115.240 119.950 0.168 0.000 2.367 41 F HA -0.130 4.466 4.527 0.116 0.000 0.298 41 F C 2.226 178.166 175.800 0.233 0.000 1.094 41 F CA 1.669 59.770 58.000 0.167 0.000 1.409 41 F CB -0.706 38.389 39.000 0.159 0.000 1.064 41 F HN -0.685 7.294 8.300 -0.535 0.000 0.528 42 F N 1.733 121.860 119.950 0.296 0.000 2.113 42 F HA -0.442 4.394 4.527 0.516 0.000 0.297 42 F C 1.666 177.602 175.800 0.226 0.000 1.103 42 F CA 4.513 62.730 58.000 0.361 0.000 1.248 42 F CB 0.142 39.314 39.000 0.286 0.000 0.999 42 F HN 0.532 8.937 8.300 0.505 0.198 0.475 43 H N -1.056 118.153 119.070 0.231 0.000 2.357 43 H HA -0.340 4.245 4.556 0.048 0.000 0.301 43 H C 2.501 177.764 175.328 -0.107 0.000 1.082 43 H CA 3.752 59.828 56.048 0.048 0.000 1.342 43 H CB 0.374 30.178 29.762 0.071 0.000 1.389 43 H HN 0.491 9.040 8.280 0.448 0.000 0.511 44 S N -0.524 115.240 115.700 0.107 0.000 2.370 44 S HA -0.338 4.157 4.470 0.041 0.000 0.226 44 S C 2.540 177.087 174.600 -0.089 0.000 1.033 44 S CA 3.182 61.404 58.200 0.037 0.000 1.011 44 S CB -0.111 63.151 63.200 0.104 0.000 0.852 44 S HN -0.627 7.786 8.310 0.171 0.000 0.457 45 L N 1.193 122.299 121.223 -0.195 0.000 2.042 45 L HA -0.382 3.936 4.340 -0.036 0.000 0.210 45 L C 1.160 177.624 176.870 -0.677 0.000 1.076 45 L CA 2.946 57.592 54.840 -0.324 0.000 0.749 45 L CB -0.213 41.626 42.059 -0.366 0.000 0.893 45 L HN -0.407 7.761 8.230 -0.104 0.000 0.432 46 S N -2.510 112.449 115.700 -1.235 0.000 2.420 46 S HA -0.426 3.256 4.470 -1.313 0.000 0.237 46 S C 1.183 175.586 174.600 -0.328 0.000 1.023 46 S CA 3.127 60.725 58.200 -1.002 0.000 0.991 46 S CB -0.223 62.562 63.200 -0.691 0.000 0.792 46 S HN -0.523 6.976 8.310 -1.203 0.089 0.488 47 E N -2.362 117.719 120.200 -0.197 0.000 2.385 47 E HA -0.069 4.248 4.350 -0.055 0.000 0.194 47 E C 0.884 177.448 176.600 -0.061 0.000 1.013 47 E CA 1.285 57.640 56.400 -0.075 0.000 0.866 47 E CB 0.302 29.985 29.700 -0.027 0.000 0.832 47 E HN -0.568 7.499 8.360 -0.221 0.160 0.500 48 K N -1.429 118.933 120.400 -0.063 0.000 2.334 48 K HA -0.027 4.249 4.320 -0.073 0.000 0.195 48 K C 0.462 176.990 176.600 -0.121 0.000 1.045 48 K CA 0.722 56.969 56.287 -0.066 0.000 1.004 48 K CB 1.580 34.057 32.500 -0.039 0.000 0.837 48 K HN -0.420 7.590 8.250 -0.094 0.183 0.510 49 Y N 0.452 120.659 120.300 -0.155 0.000 2.676 49 Y HA 0.070 4.589 4.550 -0.052 0.000 0.338 49 Y C -0.510 175.352 175.900 -0.062 0.000 1.057 49 Y CA -0.914 57.132 58.100 -0.090 0.000 1.314 49 Y CB -0.616 37.804 38.460 -0.068 0.000 1.164 49 Y HN 0.178 8.496 8.280 0.064 0.000 0.509 50 S N 6.852 122.560 115.700 0.013 0.000 3.122 50 S HA -0.015 4.468 4.470 0.022 0.000 0.249 50 S C -0.472 174.151 174.600 0.038 0.000 1.334 50 S CA 0.277 58.486 58.200 0.015 0.000 1.251 50 S CB -1.201 61.988 63.200 -0.018 0.000 1.034 50 S HN 0.568 8.838 8.310 -0.066 0.000 0.478 51 N N -0.866 117.890 118.700 0.092 0.000 2.070 51 N HA 0.007 4.780 4.740 0.054 0.000 0.284 51 N C -1.881 173.694 175.510 0.108 0.000 1.046 51 N CA 0.573 53.675 53.050 0.085 0.000 0.730 51 N CB 1.695 40.228 38.487 0.076 0.000 1.826 51 N HN -0.274 8.098 8.380 0.144 0.095 0.704 52 V N -3.757 116.263 119.914 0.177 0.000 2.863 52 V HA 0.203 4.462 4.120 0.089 -0.086 0.307 52 V C -1.106 175.086 176.094 0.163 0.000 1.061 52 V CA -1.564 60.825 62.300 0.149 0.000 1.024 52 V CB 1.457 33.372 31.823 0.154 0.000 1.049 52 V HN -0.794 7.551 8.190 0.258 0.000 0.471 53 I N 2.913 123.540 120.570 0.096 0.000 2.312 53 I HA 0.165 4.410 4.170 0.125 0.000 0.290 53 I C -1.981 174.187 176.117 0.086 0.000 1.008 53 I CA -1.098 60.258 61.300 0.093 0.000 1.226 53 I CB 2.154 40.166 38.000 0.021 0.000 1.371 53 I HN -0.274 7.958 8.210 0.038 0.000 0.468 54 F N 8.906 128.782 119.950 -0.123 0.000 2.391 54 F HA 0.442 5.076 4.527 -0.132 -0.186 0.359 54 F C -1.022 174.764 175.800 -0.023 0.000 1.122 54 F CA -1.343 56.564 58.000 -0.156 0.000 1.120 54 F CB 1.155 39.930 39.000 -0.375 0.000 1.142 54 F HN 0.306 8.780 8.300 0.291 0.000 0.483 55 L N 0.551 121.894 121.223 0.200 0.000 2.303 55 L HA 0.848 5.253 4.340 0.108 0.000 0.256 55 L C -2.306 174.653 176.870 0.149 0.000 1.034 55 L CA -2.054 52.872 54.840 0.142 0.000 0.832 55 L CB 3.985 46.087 42.059 0.071 0.000 1.403 55 L HN -0.329 8.018 8.230 0.195 0.000 0.419 56 E N -0.818 119.405 120.200 0.039 0.000 2.191 56 E HA 0.310 4.578 4.350 -0.137 0.000 0.263 56 E C -1.444 175.060 176.600 -0.160 0.000 0.881 56 E CA -1.003 55.353 56.400 -0.074 0.000 0.757 56 E CB 2.869 32.543 29.700 -0.043 0.000 1.147 56 E HN -0.362 8.021 8.360 0.038 0.000 0.414 57 V N 6.682 126.391 119.914 -0.341 0.000 2.334 57 V HA 0.209 4.110 4.120 -0.365 0.000 0.281 57 V C -2.139 173.631 176.094 -0.540 0.000 1.016 57 V CA -1.169 60.804 62.300 -0.546 0.000 0.832 57 V CB 1.486 32.653 31.823 -1.093 0.000 0.999 57 V HN 0.085 8.045 8.190 -0.383 0.000 0.439 58 D N 7.540 127.750 120.400 -0.317 0.000 2.313 58 D HA 0.182 4.823 4.640 -0.203 -0.123 0.239 58 D C 0.291 176.510 176.300 -0.135 0.000 1.142 58 D CA -1.418 52.464 54.000 -0.196 0.000 0.847 58 D CB 1.598 42.335 40.800 -0.105 0.000 1.082 58 D HN 0.112 8.331 8.370 -0.251 0.000 0.480 59 V N 8.817 128.701 119.914 -0.051 0.000 2.688 59 V HA -0.249 3.943 4.120 0.120 0.000 0.256 59 V C -0.238 175.905 176.094 0.081 0.000 1.084 59 V CA 1.738 64.094 62.300 0.092 0.000 1.103 59 V CB 0.373 32.315 31.823 0.199 0.000 0.688 59 V HN 0.109 8.262 8.190 -0.062 0.000 0.480 60 D N -3.078 117.360 120.400 0.063 0.000 2.144 60 D HA -0.162 4.548 4.640 0.117 0.000 0.199 60 D C 1.113 177.441 176.300 0.046 0.000 0.984 60 D CA 2.917 56.966 54.000 0.082 0.000 0.834 60 D CB 0.369 41.222 40.800 0.089 0.000 0.955 60 D HN -0.613 8.001 8.370 0.031 -0.225 0.465 61 D N -1.803 118.606 120.400 0.014 0.000 2.323 61 D HA 0.006 4.655 4.640 0.015 0.000 0.218 61 D C 0.479 176.778 176.300 -0.002 0.000 0.973 61 D CA 1.686 55.688 54.000 0.004 0.000 0.890 61 D CB 1.560 42.355 40.800 -0.010 0.000 1.011 61 D HN -0.439 7.821 8.370 -0.004 0.108 0.499 62 A N 0.963 123.769 122.820 -0.025 0.000 3.197 62 A HA 0.249 4.561 4.320 -0.014 0.000 0.263 62 A C -0.926 176.686 177.584 0.047 0.000 1.524 62 A CA -0.993 51.028 52.037 -0.027 0.000 1.176 62 A CB -1.542 17.372 19.000 -0.145 0.000 1.096 62 A HN 0.589 8.598 8.150 -0.046 0.113 0.655 63 Q N -0.804 119.028 119.800 0.053 0.000 2.482 63 Q HA -0.208 4.195 4.340 0.105 0.000 0.209 63 Q C -0.084 175.947 176.000 0.052 0.000 0.961 63 Q CA 2.025 57.870 55.803 0.071 0.000 0.945 63 Q CB -0.014 28.760 28.738 0.059 0.000 1.012 63 Q HN -0.495 7.712 8.270 0.037 0.086 0.515 64 D N -2.339 118.085 120.400 0.040 0.000 2.327 64 D HA -0.012 4.637 4.640 0.015 0.000 0.205 64 D C 1.134 177.444 176.300 0.016 0.000 0.989 64 D CA 2.035 56.048 54.000 0.023 0.000 0.873 64 D CB 0.588 41.400 40.800 0.021 0.000 0.955 64 D HN 0.246 8.559 8.370 0.037 0.079 0.515 65 V N -3.637 116.305 119.914 0.047 0.000 2.379 65 V HA -0.159 3.961 4.120 -0.000 0.000 0.243 65 V C 1.890 178.040 176.094 0.093 0.000 1.035 65 V CA 2.899 65.238 62.300 0.065 0.000 1.035 65 V CB -0.020 31.836 31.823 0.055 0.000 0.673 65 V HN -0.914 7.206 8.190 0.057 0.104 0.457 66 A N 1.146 124.069 122.820 0.171 0.000 1.869 66 A HA -0.169 4.081 4.320 -0.117 0.000 0.218 66 A C -0.587 176.986 177.584 -0.019 0.000 1.203 66 A CA 4.558 56.613 52.037 0.030 0.000 0.638 66 A CB -2.813 16.216 19.000 0.050 0.000 0.831 66 A HN -0.359 7.931 8.150 0.235 0.000 0.450 67 P HA -0.217 4.188 4.420 -0.024 0.000 0.218 67 P C 0.520 177.776 177.300 -0.074 0.000 1.146 67 P CA 2.041 65.121 63.100 -0.033 0.000 0.813 67 P CB -0.399 31.289 31.700 -0.019 0.000 0.778 68 K N -4.709 115.599 120.400 -0.153 0.000 2.296 68 K HA -0.161 4.059 4.320 -0.167 0.000 0.200 68 K C 1.137 177.538 176.600 -0.331 0.000 1.048 68 K CA 1.840 57.964 56.287 -0.272 0.000 0.966 68 K CB 0.151 32.415 32.500 -0.393 0.000 0.754 68 K HN -0.486 7.524 8.250 -0.143 0.154 0.466 69 Y N -3.172 117.120 120.300 -0.012 0.000 2.444 69 Y HA 0.054 4.603 4.550 -0.002 0.000 0.249 69 Y C 0.233 176.084 175.900 -0.082 0.000 1.134 69 Y CA -0.535 57.542 58.100 -0.038 0.000 1.261 69 Y CB 0.541 38.962 38.460 -0.064 0.000 1.143 69 Y HN -0.389 7.660 8.280 -0.100 0.171 0.523 70 G N 0.201 109.017 108.800 0.028 0.000 2.246 70 G HA2 -0.430 3.519 3.960 -0.018 0.000 0.273 70 G HA3 -0.430 3.529 3.960 -0.000 0.000 0.273 70 G C -0.141 174.736 174.900 -0.038 0.000 1.055 70 G CA 0.549 45.645 45.100 -0.008 0.000 0.851 70 G HN -0.448 7.669 8.290 -0.003 0.171 0.500 71 I N -0.821 119.695 120.570 -0.089 0.000 2.496 71 I HA -0.240 3.849 4.170 -0.136 0.000 0.285 71 I C -0.772 175.291 176.117 -0.089 0.000 1.080 71 I CA 0.871 62.077 61.300 -0.157 0.000 1.404 71 I CB 0.238 38.008 38.000 -0.384 0.000 1.403 71 I HN -0.821 7.336 8.210 -0.089 0.000 0.539 72 R N 7.221 127.683 120.500 -0.064 0.000 2.593 72 R HA 0.197 4.533 4.340 -0.007 0.000 0.258 72 R C -1.246 175.045 176.300 -0.015 0.000 1.410 72 R CA -0.107 55.979 56.100 -0.023 0.000 1.537 72 R CB 0.238 30.531 30.300 -0.012 0.000 1.362 72 R HN 0.407 8.632 8.270 -0.075 0.000 0.734 73 G N 0.937 109.725 108.800 -0.022 0.000 1.932 73 G HA2 0.049 4.008 3.960 -0.002 0.000 0.260 73 G HA3 0.049 3.994 3.960 -0.024 0.000 0.260 73 G C -2.711 172.166 174.900 -0.038 0.000 1.708 73 G CA 0.259 45.347 45.100 -0.020 0.000 0.912 73 G HN -0.043 8.228 8.290 -0.032 0.000 0.710 74 I N -1.072 119.466 120.570 -0.053 0.000 2.607 74 I HA 0.596 4.850 4.170 -0.048 -0.113 0.305 74 I C -1.451 174.612 176.117 -0.091 0.000 0.995 74 I CA -3.603 57.650 61.300 -0.079 0.000 1.148 74 I CB 1.380 39.294 38.000 -0.143 0.000 1.323 74 I HN -0.049 8.130 8.210 -0.052 0.000 0.461 75 P HA 0.339 4.865 4.420 -0.082 -0.155 0.287 75 P C -0.968 176.306 177.300 -0.044 0.000 1.307 75 P CA -0.993 62.062 63.100 -0.075 0.000 0.777 75 P CB 0.237 31.889 31.700 -0.081 0.000 0.883 76 T N 4.354 118.903 114.554 -0.009 0.000 2.856 76 T HA 0.243 4.701 4.350 -0.030 -0.127 0.292 76 T C -1.091 173.632 174.700 0.039 0.000 0.980 76 T CA -0.806 61.295 62.100 0.001 0.000 1.091 76 T CB 1.142 69.998 68.868 -0.021 0.000 0.936 76 T HN -0.177 8.075 8.240 0.020 0.000 0.503 77 L N 6.104 127.342 121.223 0.027 0.000 2.287 77 L HA 0.504 5.018 4.340 0.070 -0.132 0.287 77 L C -2.095 174.851 176.870 0.127 0.000 1.022 77 L CA -0.812 54.078 54.840 0.082 0.000 0.814 77 L CB 2.706 44.825 42.059 0.100 0.000 1.217 77 L HN 1.217 9.309 8.230 -0.008 0.134 0.420 78 L N 3.715 125.051 121.223 0.189 0.000 2.346 78 L HA 0.471 4.841 4.340 0.050 0.000 0.276 78 L C -2.186 174.790 176.870 0.177 0.000 1.006 78 L CA -1.159 53.777 54.840 0.161 0.000 0.817 78 L CB 3.675 45.916 42.059 0.304 0.000 1.272 78 L HN 0.992 9.240 8.230 0.216 0.111 0.421 79 L N 2.270 123.494 121.223 0.001 0.000 2.316 79 L HA 0.681 5.229 4.340 0.062 -0.171 0.280 79 L C -1.349 175.417 176.870 -0.173 0.000 1.006 79 L CA -1.508 53.313 54.840 -0.031 0.000 0.836 79 L CB 0.744 42.733 42.059 -0.115 0.000 1.221 79 L HN 0.651 8.823 8.230 -0.097 0.000 0.418 80 F N 4.767 124.680 119.950 -0.062 0.000 2.422 80 F HA 0.293 4.924 4.527 -0.049 -0.134 0.333 80 F C -1.353 174.405 175.800 -0.070 0.000 1.095 80 F CA -1.024 56.938 58.000 -0.064 0.000 1.038 80 F CB 3.244 42.193 39.000 -0.085 0.000 1.156 80 F HN 1.408 9.784 8.300 0.317 0.114 0.483 81 K N 0.904 121.358 120.400 0.090 0.000 2.637 81 K HA 0.476 4.818 4.320 0.038 0.000 0.248 81 K C -0.572 176.056 176.600 0.047 0.000 0.971 81 K CA -0.119 56.191 56.287 0.038 0.000 0.858 81 K CB 2.586 35.077 32.500 -0.014 0.000 1.170 81 K HN 1.044 9.209 8.250 0.077 0.131 0.443 82 N N 6.585 125.310 118.700 0.042 0.000 2.756 82 N HA -0.332 4.614 4.740 0.022 -0.192 0.248 82 N C -0.079 175.466 175.510 0.059 0.000 1.062 82 N CA 0.732 53.802 53.050 0.035 0.000 0.696 82 N CB -1.548 36.952 38.487 0.023 0.000 0.946 82 N HN 0.873 9.273 8.380 0.034 0.000 0.548 83 G N -5.870 102.981 108.800 0.085 0.000 2.189 83 G HA2 -0.510 3.507 3.960 0.095 0.000 0.267 83 G HA3 -0.510 3.498 3.960 0.079 0.000 0.267 83 G C -1.079 173.962 174.900 0.236 0.000 0.975 83 G CA 0.202 45.376 45.100 0.124 0.000 0.644 83 G HN 0.498 8.832 8.290 0.072 0.000 0.537 84 E N -0.333 119.980 120.200 0.189 0.000 2.238 84 E HA 0.285 4.747 4.350 0.187 0.000 0.267 84 E C -1.092 175.478 176.600 -0.050 0.000 0.887 84 E CA -1.898 54.574 56.400 0.119 0.000 0.769 84 E CB 3.134 32.867 29.700 0.056 0.000 1.187 84 E HN -0.539 7.693 8.360 0.138 0.210 0.416 85 V N 5.991 125.751 119.914 -0.258 0.000 2.458 85 V HA -0.179 3.548 4.120 -0.934 -0.167 0.287 85 V C -0.071 175.868 176.094 -0.260 0.000 1.009 85 V CA 1.947 63.915 62.300 -0.552 0.000 1.091 85 V CB -0.359 31.125 31.823 -0.564 0.000 0.960 85 V HN 0.652 8.771 8.190 -0.117 0.000 0.476 86 A N 8.098 130.782 122.820 -0.227 0.000 2.390 86 A HA 0.178 4.438 4.320 -0.101 0.000 0.232 86 A C -1.223 176.296 177.584 -0.110 0.000 1.233 86 A CA -0.300 51.658 52.037 -0.131 0.000 0.907 86 A CB 1.478 20.414 19.000 -0.106 0.000 0.967 86 A HN 0.734 8.609 8.150 -0.282 0.106 0.512 87 A N -3.296 119.455 122.820 -0.115 0.000 2.590 87 A HA 0.261 4.618 4.320 0.062 0.000 0.296 87 A C -3.157 174.469 177.584 0.071 0.000 1.050 87 A CA 0.280 52.334 52.037 0.030 0.000 0.697 87 A CB 1.726 20.727 19.000 0.002 0.000 1.277 87 A HN -0.759 7.218 8.150 -0.195 0.056 0.411 88 T N 1.026 115.663 114.554 0.140 0.000 2.912 88 T HA 0.720 5.240 4.350 0.050 -0.140 0.299 88 T C -0.858 173.841 174.700 -0.002 0.000 1.052 88 T CA -1.513 60.614 62.100 0.046 0.000 0.996 88 T CB 2.154 70.995 68.868 -0.045 0.000 1.070 88 T HN 0.004 8.352 8.240 0.180 0.000 0.465 89 K N 6.464 126.832 120.400 -0.054 0.000 2.468 89 K HA 0.429 4.622 4.320 -0.212 0.000 0.252 89 K C -2.149 174.389 176.600 -0.103 0.000 0.932 89 K CA -1.790 54.395 56.287 -0.171 0.000 0.794 89 K CB 4.019 36.328 32.500 -0.319 0.000 1.241 89 K HN 0.846 9.001 8.250 -0.008 0.091 0.428 90 V N 1.109 120.959 119.914 -0.107 0.000 2.680 90 V HA 0.113 4.194 4.120 -0.064 0.000 0.309 90 V C 0.045 176.097 176.094 -0.070 0.000 1.052 90 V CA -1.747 60.508 62.300 -0.075 0.000 0.908 90 V CB 2.043 33.827 31.823 -0.065 0.000 1.001 90 V HN 0.210 8.322 8.190 -0.130 0.000 0.431 91 G N 4.766 113.533 108.800 -0.055 0.000 2.758 91 G HA2 -0.306 3.629 3.960 -0.042 0.000 0.686 91 G HA3 -0.306 3.628 3.960 -0.045 0.000 0.686 91 G C -1.624 173.253 174.900 -0.039 0.000 1.389 91 G CA -0.645 44.428 45.100 -0.046 0.000 0.845 91 G HN 0.107 8.366 8.290 -0.052 0.000 0.572 92 A N 0.779 123.584 122.820 -0.024 0.000 2.406 92 A HA 0.063 4.387 4.320 0.006 0.000 0.243 92 A C -0.662 176.921 177.584 -0.002 0.000 1.082 92 A CA 0.652 52.688 52.037 -0.000 0.000 0.786 92 A CB 0.768 19.777 19.000 0.016 0.000 1.029 92 A HN 0.092 8.227 8.150 -0.024 0.000 0.495 93 L N -4.962 116.274 121.223 0.021 0.000 2.518 93 L HA 0.412 4.798 4.340 -0.015 -0.055 0.257 93 L C -1.263 175.609 176.870 0.003 0.000 0.980 93 L CA -2.319 52.522 54.840 0.001 0.000 0.837 93 L CB 2.478 44.525 42.059 -0.020 0.000 1.410 93 L HN -0.140 8.123 8.230 0.055 0.000 0.410 94 S N 0.107 115.779 115.700 -0.046 0.000 2.617 94 S HA -0.019 4.340 4.470 -0.185 0.000 0.255 94 S C 0.536 175.030 174.600 -0.176 0.000 1.318 94 S CA 0.331 58.448 58.200 -0.139 0.000 0.978 94 S CB 1.083 64.209 63.200 -0.123 0.000 0.961 94 S HN 0.052 8.520 8.310 -0.040 -0.182 0.582 95 K N 0.772 120.960 120.400 -0.354 0.000 2.155 95 K HA -0.170 4.049 4.320 -0.169 0.000 0.203 95 K C 2.168 178.725 176.600 -0.073 0.000 1.052 95 K CA 2.674 58.802 56.287 -0.266 0.000 0.948 95 K CB -0.178 32.071 32.500 -0.418 0.000 0.728 95 K HN 0.480 8.448 8.250 -0.469 0.000 0.448 96 G N -1.653 107.104 108.800 -0.071 0.000 2.430 96 G HA2 -0.125 3.843 3.960 0.013 0.000 0.216 96 G HA3 -0.125 3.823 3.960 -0.019 0.000 0.216 96 G C 1.231 176.147 174.900 0.027 0.000 1.146 96 G CA 1.276 46.370 45.100 -0.009 0.000 0.793 96 G HN 0.166 8.367 8.290 -0.116 0.019 0.537 97 Q N 0.586 120.393 119.800 0.012 0.000 2.245 97 Q HA -0.147 4.218 4.340 0.042 0.000 0.201 97 Q C 2.047 178.101 176.000 0.090 0.000 0.955 97 Q CA 2.470 58.291 55.803 0.031 0.000 0.870 97 Q CB -0.324 28.407 28.738 -0.013 0.000 0.945 97 Q HN 0.283 8.540 8.270 -0.021 0.000 0.461 98 L N 0.693 121.978 121.223 0.105 0.000 2.023 98 L HA -0.304 4.170 4.340 0.222 0.000 0.205 98 L C 1.403 178.395 176.870 0.204 0.000 1.073 98 L CA 3.406 58.357 54.840 0.185 0.000 0.745 98 L CB 0.039 42.221 42.059 0.205 0.000 0.900 98 L HN -0.482 7.762 8.230 0.063 0.024 0.435 99 K N -1.009 119.493 120.400 0.170 0.000 2.063 99 K HA -0.424 4.037 4.320 0.235 0.000 0.208 99 K C 2.060 178.781 176.600 0.202 0.000 1.048 99 K CA 3.833 60.247 56.287 0.211 0.000 0.928 99 K CB -0.005 32.614 32.500 0.200 0.000 0.713 99 K HN -0.415 7.916 8.250 0.135 0.000 0.442 100 E N -0.999 119.298 120.200 0.163 0.000 2.077 100 E HA -0.301 4.124 4.350 0.126 0.000 0.193 100 E C 2.034 178.751 176.600 0.195 0.000 0.989 100 E CA 2.855 59.344 56.400 0.148 0.000 0.800 100 E CB -1.082 28.686 29.700 0.114 0.000 0.746 100 E HN -0.268 8.176 8.360 0.140 0.000 0.452 101 F N 0.945 120.920 119.950 0.041 0.000 2.134 101 F HA -0.294 4.245 4.527 0.019 0.000 0.299 101 F C 1.527 177.341 175.800 0.024 0.000 1.097 101 F CA 2.068 60.083 58.000 0.025 0.000 1.264 101 F CB 0.158 39.168 39.000 0.017 0.000 1.001 101 F HN -0.721 7.679 8.300 0.323 0.094 0.479 102 L N -1.285 119.940 121.223 0.002 0.000 2.005 102 L HA -0.556 3.621 4.340 -0.272 0.000 0.207 102 L C 1.716 178.587 176.870 0.002 0.000 1.072 102 L CA 3.414 58.192 54.840 -0.103 0.000 0.744 102 L CB -0.488 41.494 42.059 -0.129 0.000 0.895 102 L HN -0.031 8.208 8.230 0.148 0.080 0.433 103 D N -1.233 119.243 120.400 0.127 0.000 2.203 103 D HA -0.339 4.388 4.640 0.145 0.000 0.199 103 D C 0.836 177.155 176.300 0.033 0.000 0.997 103 D CA 3.041 57.108 54.000 0.111 0.000 0.863 103 D CB 0.055 40.921 40.800 0.110 0.000 0.928 103 D HN 0.178 8.655 8.370 0.179 0.000 0.458 104 A N -4.633 118.187 122.820 -0.000 0.000 2.066 104 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 104 A C 0.673 178.201 177.584 -0.093 0.000 1.157 104 A CA 1.971 53.992 52.037 -0.028 0.000 0.670 104 A CB 0.152 19.158 19.000 0.010 0.000 0.804 104 A HN -0.379 7.663 8.150 0.014 0.117 0.453 105 N N -3.995 114.606 118.700 -0.164 0.000 2.463 105 N HA 0.074 4.726 4.740 -0.147 0.000 0.183 105 N C -0.615 174.838 175.510 -0.094 0.000 1.064 105 N CA 0.512 53.454 53.050 -0.181 0.000 0.879 105 N CB 2.811 41.096 38.487 -0.338 0.000 1.148 105 N HN -0.014 8.082 8.380 -0.175 0.179 0.451 106 L N 2.592 123.786 121.223 -0.048 0.000 2.433 106 L HA 0.099 4.439 4.340 -0.000 0.000 0.284 106 L C -1.898 174.984 176.870 0.021 0.000 1.120 106 L CA 0.318 55.167 54.840 0.016 0.000 0.879 106 L CB -1.626 40.500 42.059 0.113 0.000 1.232 106 L HN 0.236 8.306 8.230 -0.052 0.129 0.454 107 V N 0.000 119.917 119.914 0.005 0.000 2.409 107 V HA 0.000 4.125 4.120 0.008 0.000 0.244 107 V CA 0.000 62.302 62.300 0.003 0.000 1.235 107 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 107 V HN 0.000 8.188 8.190 -0.003 0.000 0.556