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 3dnj_1_B DATA FIRST_RESID 39 DATA SEQUENCE SLYRVLILND DYTPMEFVVY VLERFFNKSR EDATRIMLHV HQNGVGVCGV DATA SEQUENCE YTYEVAETKV AQVIDSARRH QHPLQCTMEK D 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 39 S HA 0.000 4.499 4.470 0.049 0.000 0.327 39 S C 0.000 174.721 174.600 0.201 0.000 1.055 39 S CA 0.000 58.265 58.200 0.109 0.000 1.107 39 S CB 0.000 63.283 63.200 0.139 0.000 0.593 40 L N 1.334 122.619 121.223 0.104 0.000 2.365 40 L HA 0.267 4.887 4.340 0.325 -0.085 0.267 40 L C -1.127 175.787 176.870 0.074 0.000 1.033 40 L CA -0.833 54.117 54.840 0.182 0.000 0.802 40 L CB 1.882 43.989 42.059 0.080 0.000 1.267 40 L HN 0.096 8.340 8.230 0.023 0.000 0.457 41 Y N -1.262 119.098 120.300 0.099 0.000 2.406 41 Y HA 0.470 5.275 4.550 0.092 -0.200 0.340 41 Y C -1.255 174.694 175.900 0.082 0.000 0.975 41 Y CA -1.175 56.987 58.100 0.103 0.000 1.056 41 Y CB 3.660 42.197 38.460 0.128 0.000 1.210 41 Y HN 0.710 9.210 8.280 0.367 0.000 0.448 42 R N 1.805 122.378 120.500 0.122 0.000 2.357 42 R HA 0.641 5.216 4.340 0.077 -0.189 0.296 42 R C -1.174 175.206 176.300 0.133 0.000 1.052 42 R CA -1.603 54.548 56.100 0.085 0.000 0.988 42 R CB 1.691 31.994 30.300 0.005 0.000 1.025 42 R HN 0.582 8.883 8.270 0.052 0.000 0.469 43 V N 3.755 123.754 119.914 0.141 0.000 2.439 43 V HA 0.380 4.715 4.120 0.118 -0.144 0.282 43 V C -1.412 174.669 176.094 -0.022 0.000 1.039 43 V CA -0.646 61.720 62.300 0.111 0.000 0.913 43 V CB 1.258 33.228 31.823 0.245 0.000 0.983 43 V HN 0.186 8.466 8.190 0.150 0.000 0.460 44 L N 6.005 127.223 121.223 -0.009 0.000 2.346 44 L HA 0.975 5.483 4.340 -0.058 -0.203 0.274 44 L C -0.526 176.327 176.870 -0.027 0.000 1.007 44 L CA -1.949 52.874 54.840 -0.029 0.000 0.818 44 L CB 2.856 44.920 42.059 0.008 0.000 1.284 44 L HN 0.504 8.748 8.230 0.024 0.000 0.424 45 I N -4.388 116.160 120.570 -0.036 0.000 2.648 45 I HA 0.740 5.063 4.170 0.021 -0.141 0.304 45 I C -1.739 174.393 176.117 0.025 0.000 1.009 45 I CA -2.270 59.033 61.300 0.004 0.000 1.114 45 I CB 3.000 41.002 38.000 0.003 0.000 1.293 45 I HN -0.051 8.128 8.210 -0.051 0.000 0.449 46 L N -0.093 121.156 121.223 0.042 0.000 2.331 46 L HA 0.485 4.984 4.340 0.031 -0.141 0.275 46 L C 0.036 176.936 176.870 0.051 0.000 1.022 46 L CA -2.078 52.787 54.840 0.041 0.000 0.812 46 L CB 0.829 42.914 42.059 0.043 0.000 1.257 46 L HN -0.282 7.979 8.230 0.052 0.000 0.435 47 N N 3.136 121.857 118.700 0.034 0.000 2.453 47 N HA -0.122 4.653 4.740 0.058 0.000 0.253 47 N C -1.670 173.868 175.510 0.046 0.000 1.252 47 N CA 1.026 54.097 53.050 0.035 0.000 0.917 47 N CB 1.234 39.712 38.487 -0.015 0.000 1.117 47 N HN -0.015 8.265 8.380 0.018 0.111 0.442 48 D N 0.791 121.227 120.400 0.061 0.000 2.626 48 D HA 0.040 4.703 4.640 0.037 0.000 0.278 48 D C -1.552 174.747 176.300 -0.001 0.000 1.211 48 D CA -1.120 52.918 54.000 0.064 0.000 0.903 48 D CB 2.703 43.606 40.800 0.171 0.000 1.408 48 D HN -0.241 8.173 8.370 0.073 0.000 0.454 49 D N -2.608 117.700 120.400 -0.154 0.000 2.342 49 D HA 0.119 4.658 4.640 -0.168 0.000 0.221 49 D C -1.018 175.015 176.300 -0.446 0.000 1.101 49 D CA 0.537 54.342 54.000 -0.325 0.000 0.837 49 D CB -0.004 40.509 40.800 -0.480 0.000 0.938 49 D HN 0.327 8.587 8.370 -0.184 0.000 0.508 50 Y N -2.234 118.088 120.300 0.037 0.000 2.673 50 Y HA 0.221 4.791 4.550 0.033 0.000 0.278 50 Y C 0.467 176.367 175.900 0.001 0.000 1.127 50 Y CA 0.770 58.890 58.100 0.033 0.000 1.261 50 Y CB 1.635 40.125 38.460 0.050 0.000 1.412 50 Y HN 0.042 8.687 8.280 0.090 -0.311 0.496 51 T N 4.670 119.317 114.554 0.154 0.000 2.867 51 T HA -0.060 4.149 4.350 -0.235 0.000 0.297 51 T C -2.020 172.637 174.700 -0.071 0.000 0.989 51 T CA -0.068 62.005 62.100 -0.045 0.000 1.159 51 T CB 0.299 69.206 68.868 0.065 0.000 0.928 51 T HN -0.218 8.534 8.240 0.204 -0.390 0.538 52 P HA 0.133 4.536 4.420 -0.029 0.000 0.271 52 P C 0.670 177.976 177.300 0.011 0.000 1.218 52 P CA -0.626 62.437 63.100 -0.061 0.000 0.780 52 P CB 0.827 32.491 31.700 -0.060 0.000 0.901 53 M N 2.335 121.938 119.600 0.006 0.000 2.106 53 M HA -0.516 3.974 4.480 0.016 0.000 0.259 53 M C 1.863 178.186 176.300 0.038 0.000 1.068 53 M CA 5.265 60.568 55.300 0.006 0.000 1.100 53 M CB -0.431 32.139 32.600 -0.051 0.000 1.351 53 M HN 0.482 8.765 8.290 -0.012 0.000 0.404 54 E N -2.471 117.758 120.200 0.049 0.000 2.153 54 E HA -0.257 4.126 4.350 0.056 0.000 0.194 54 E C 2.458 179.133 176.600 0.125 0.000 0.988 54 E CA 2.936 59.379 56.400 0.072 0.000 0.811 54 E CB -0.853 28.885 29.700 0.064 0.000 0.746 54 E HN 0.326 8.689 8.360 0.038 0.020 0.466 55 F N 1.317 121.263 119.950 -0.007 0.000 2.186 55 F HA -0.247 4.310 4.527 0.051 0.000 0.299 55 F C 1.319 177.197 175.800 0.131 0.000 1.090 55 F CA 3.171 61.189 58.000 0.031 0.000 1.307 55 F CB 0.211 39.157 39.000 -0.091 0.000 1.019 55 F HN -0.635 7.796 8.300 0.219 0.000 0.489 56 V N -0.291 119.648 119.914 0.042 0.000 2.343 56 V HA -0.632 3.448 4.120 -0.067 0.000 0.247 56 V C 1.677 177.753 176.094 -0.029 0.000 1.051 56 V CA 4.881 67.174 62.300 -0.012 0.000 1.036 56 V CB -0.226 31.634 31.823 0.062 0.000 0.654 56 V HN -0.669 7.599 8.190 0.129 0.000 0.451 57 V N 0.165 120.085 119.914 0.010 0.000 2.287 57 V HA -0.568 3.560 4.120 0.013 0.000 0.248 57 V C 1.542 177.643 176.094 0.012 0.000 1.053 57 V CA 4.626 66.937 62.300 0.019 0.000 1.027 57 V CB -0.187 31.656 31.823 0.033 0.000 0.646 57 V HN -0.488 7.719 8.190 0.028 0.000 0.447 58 Y N 0.782 121.000 120.300 -0.138 0.000 2.128 58 Y HA -0.372 4.109 4.550 -0.116 0.000 0.284 58 Y C 1.858 177.629 175.900 -0.214 0.000 1.154 58 Y CA 3.171 61.165 58.100 -0.176 0.000 1.149 58 Y CB -0.129 38.215 38.460 -0.193 0.000 0.976 58 Y HN -0.542 7.808 8.280 0.116 0.000 0.505 59 V N -0.873 118.861 119.914 -0.300 0.000 2.343 59 V HA -0.624 3.390 4.120 -0.177 0.000 0.247 59 V C 1.780 177.931 176.094 0.094 0.000 1.051 59 V CA 4.639 66.853 62.300 -0.145 0.000 1.036 59 V CB -0.134 31.628 31.823 -0.101 0.000 0.654 59 V HN -0.260 7.758 8.190 -0.286 0.000 0.451 60 L N -1.608 119.673 121.223 0.097 0.000 2.083 60 L HA -0.447 4.178 4.340 0.474 0.000 0.209 60 L C 2.354 179.294 176.870 0.117 0.000 1.083 60 L CA 3.332 58.300 54.840 0.212 0.000 0.752 60 L CB -0.468 41.641 42.059 0.083 0.000 0.899 60 L HN -0.438 7.807 8.230 0.025 0.000 0.433 61 E N -1.476 118.700 120.200 -0.041 0.000 2.072 61 E HA -0.288 4.191 4.350 -0.042 -0.155 0.190 61 E C 2.328 178.794 176.600 -0.223 0.000 0.982 61 E CA 2.640 58.980 56.400 -0.099 0.000 0.803 61 E CB -0.122 29.512 29.700 -0.109 0.000 0.755 61 E HN -0.363 7.955 8.360 -0.071 0.000 0.453 62 R N -1.490 118.742 120.500 -0.446 0.000 2.075 62 R HA -0.197 3.784 4.340 -0.598 0.000 0.226 62 R C 1.918 177.758 176.300 -0.766 0.000 1.114 62 R CA 2.801 58.451 56.100 -0.750 0.000 0.972 62 R CB 0.288 29.803 30.300 -1.308 0.000 0.869 62 R HN -0.393 7.588 8.270 -0.483 0.000 0.437 63 F N -6.203 113.533 119.950 -0.358 0.000 2.717 63 F HA 0.060 4.292 4.527 -0.492 0.000 0.297 63 F C -0.468 174.848 175.800 -0.806 0.000 1.113 63 F CA 1.268 58.900 58.000 -0.613 0.000 1.319 63 F CB 1.915 40.424 39.000 -0.818 0.000 1.097 63 F HN -0.258 7.882 8.300 -0.266 0.000 0.595 64 F N -3.072 116.929 119.950 0.086 0.000 2.772 64 F HA 0.495 5.136 4.527 0.190 0.000 0.316 64 F C -0.697 175.147 175.800 0.072 0.000 1.114 64 F CA -1.291 56.783 58.000 0.124 0.000 1.191 64 F CB 1.164 40.241 39.000 0.130 0.000 1.065 64 F HN -0.818 7.523 8.300 0.068 0.000 0.534 65 N N -1.465 117.297 118.700 0.102 0.000 2.725 65 N HA -0.437 4.303 4.740 -0.000 0.000 0.249 65 N C -1.205 174.342 175.510 0.061 0.000 1.103 65 N CA 1.169 54.250 53.050 0.053 0.000 0.707 65 N CB -0.947 37.578 38.487 0.064 0.000 1.043 65 N HN -0.118 8.273 8.380 0.019 0.000 0.553 66 K N -1.750 118.693 120.400 0.071 0.000 2.174 66 K HA 0.262 4.610 4.320 0.047 0.000 0.275 66 K C 0.385 176.995 176.600 0.016 0.000 1.015 66 K CA -1.701 54.615 56.287 0.049 0.000 0.933 66 K CB 0.657 33.191 32.500 0.057 0.000 1.025 66 K HN -0.791 7.496 8.250 0.085 0.014 0.463 67 S N 2.621 118.326 115.700 0.010 0.000 2.589 67 S HA -0.157 4.312 4.470 -0.002 0.000 0.265 67 S C 1.013 175.614 174.600 0.002 0.000 1.342 67 S CA 0.088 58.289 58.200 0.002 0.000 1.005 67 S CB 1.209 64.410 63.200 0.001 0.000 0.909 67 S HN 0.392 8.708 8.310 0.011 0.000 0.555 68 R N 2.461 122.962 120.500 0.001 0.000 2.091 68 R HA -0.278 4.251 4.340 0.004 -0.186 0.238 68 R C 2.511 178.814 176.300 0.005 0.000 1.136 68 R CA 3.227 59.329 56.100 0.004 0.000 0.959 68 R CB -0.645 29.658 30.300 0.005 0.000 0.856 68 R HN 0.623 8.893 8.270 -0.000 0.000 0.437 69 E N -2.646 117.556 120.200 0.003 0.000 2.072 69 E HA -0.290 4.062 4.350 0.003 0.000 0.191 69 E C 2.233 178.833 176.600 0.001 0.000 0.985 69 E CA 3.535 59.937 56.400 0.002 0.000 0.801 69 E CB -0.567 29.133 29.700 0.000 0.000 0.750 69 E HN 0.308 8.669 8.360 0.002 0.000 0.452 70 D N -0.354 120.045 120.400 -0.001 0.000 2.144 70 D HA -0.223 4.412 4.640 -0.010 0.000 0.200 70 D C 2.275 178.574 176.300 -0.002 0.000 0.978 70 D CA 2.962 56.959 54.000 -0.005 0.000 0.833 70 D CB -0.463 40.333 40.800 -0.007 0.000 0.961 70 D HN -0.487 7.882 8.370 -0.000 0.000 0.470 71 A N 0.102 122.925 122.820 0.005 0.000 1.902 71 A HA -0.362 3.964 4.320 0.009 0.000 0.217 71 A C 1.884 179.474 177.584 0.010 0.000 1.181 71 A CA 3.495 55.538 52.037 0.010 0.000 0.623 71 A CB -0.541 18.466 19.000 0.013 0.000 0.818 71 A HN 0.226 8.380 8.150 0.007 0.000 0.443 72 T N 1.284 115.844 114.554 0.010 0.000 2.708 72 T HA -0.467 3.889 4.350 0.011 0.000 0.266 72 T C 2.123 176.833 174.700 0.017 0.000 1.037 72 T CA 5.239 67.346 62.100 0.011 0.000 1.146 72 T CB -0.155 68.718 68.868 0.007 0.000 0.865 72 T HN -0.357 7.888 8.240 0.008 0.000 0.435 73 R N 0.270 120.780 120.500 0.016 0.000 2.092 73 R HA -0.325 4.036 4.340 0.035 0.000 0.231 73 R C 2.437 178.765 176.300 0.046 0.000 1.119 73 R CA 3.571 59.686 56.100 0.026 0.000 0.970 73 R CB -0.245 30.061 30.300 0.009 0.000 0.864 73 R HN -0.474 7.801 8.270 0.009 0.000 0.440 74 I N 0.801 121.383 120.570 0.021 0.000 2.252 74 I HA -0.525 3.663 4.170 0.030 0.000 0.245 74 I C 1.491 177.652 176.117 0.073 0.000 1.102 74 I CA 4.407 65.724 61.300 0.027 0.000 1.385 74 I CB 0.007 37.992 38.000 -0.026 0.000 1.064 74 I HN -0.035 8.178 8.210 0.006 0.000 0.414 75 M N 0.973 120.603 119.600 0.049 0.000 2.108 75 M HA -0.486 4.029 4.480 0.058 0.000 0.261 75 M C 1.557 177.908 176.300 0.085 0.000 1.066 75 M CA 2.993 58.327 55.300 0.056 0.000 1.107 75 M CB -0.411 32.208 32.600 0.031 0.000 1.356 75 M HN -0.373 7.936 8.290 0.032 0.000 0.406 76 L N -2.845 118.425 121.223 0.078 0.000 2.093 76 L HA -0.446 3.945 4.340 0.085 0.000 0.208 76 L C 2.015 178.968 176.870 0.138 0.000 1.085 76 L CA 2.897 57.793 54.840 0.093 0.000 0.755 76 L CB -0.641 41.452 42.059 0.057 0.000 0.904 76 L HN -0.263 8.005 8.230 0.064 0.000 0.435 77 H N 0.194 119.289 119.070 0.041 0.000 2.353 77 H HA -0.296 4.277 4.556 0.029 0.000 0.300 77 H C 2.328 177.675 175.328 0.031 0.000 1.090 77 H CA 3.807 59.872 56.048 0.028 0.000 1.327 77 H CB 0.141 29.906 29.762 0.005 0.000 1.383 77 H HN -0.252 8.163 8.280 0.225 0.000 0.508 78 V N -0.371 119.607 119.914 0.107 0.000 2.358 78 V HA -0.498 3.777 4.120 0.014 -0.147 0.246 78 V C 1.824 177.929 176.094 0.019 0.000 1.047 78 V CA 4.145 66.474 62.300 0.049 0.000 1.035 78 V CB -0.128 31.744 31.823 0.080 0.000 0.658 78 V HN -0.210 8.078 8.190 0.163 0.000 0.452 79 H N -0.034 119.020 119.070 -0.027 0.000 2.352 79 H HA -0.255 4.482 4.556 -0.027 -0.197 0.299 79 H C 1.609 176.900 175.328 -0.062 0.000 1.097 79 H CA 2.958 58.986 56.048 -0.033 0.000 1.311 79 H CB 0.227 29.979 29.762 -0.017 0.000 1.377 79 H HN -0.318 8.081 8.280 0.198 0.000 0.504 80 Q N -2.976 116.775 119.800 -0.081 0.000 2.212 80 Q HA -0.106 4.132 4.340 -0.171 0.000 0.199 80 Q C 0.972 176.851 176.000 -0.201 0.000 0.950 80 Q CA 2.016 57.732 55.803 -0.146 0.000 0.863 80 Q CB 0.800 29.491 28.738 -0.078 0.000 0.944 80 Q HN -0.255 7.906 8.270 -0.010 0.103 0.465 81 N N -4.068 114.479 118.700 -0.256 0.000 2.210 81 N HA 0.098 4.720 4.740 -0.197 0.000 0.203 81 N C 0.176 175.595 175.510 -0.152 0.000 1.175 81 N CA 0.243 53.144 53.050 -0.248 0.000 0.894 81 N CB 1.772 39.996 38.487 -0.438 0.000 1.041 81 N HN -0.280 7.940 8.380 -0.267 0.000 0.506 82 G N -0.602 108.124 108.800 -0.123 0.000 2.232 82 G HA2 -0.360 3.557 3.960 -0.071 0.000 0.226 82 G HA3 -0.360 3.561 3.960 -0.064 0.000 0.226 82 G C -1.835 173.049 174.900 -0.027 0.000 0.996 82 G CA 0.358 45.416 45.100 -0.069 0.000 0.626 82 G HN 0.344 8.452 8.290 -0.133 0.101 0.509 83 V N -0.166 119.738 119.914 -0.016 0.000 3.167 83 V HA 0.828 5.172 4.120 0.027 -0.207 0.293 83 V C -2.057 174.088 176.094 0.086 0.000 1.379 83 V CA -2.075 60.241 62.300 0.026 0.000 1.019 83 V CB 2.833 34.669 31.823 0.022 0.000 1.115 83 V HN -0.557 7.547 8.190 -0.041 0.062 0.442 84 G N 3.657 112.507 108.800 0.083 0.000 2.646 84 G HA2 0.421 4.474 3.960 0.155 0.000 0.291 84 G HA3 0.421 4.476 3.960 0.158 0.000 0.291 84 G C -3.061 171.833 174.900 -0.010 0.000 1.445 84 G CA -0.184 44.981 45.100 0.109 0.000 0.814 84 G HN -0.281 8.035 8.290 0.044 0.000 0.495 85 V N 0.127 120.006 119.914 -0.058 0.000 2.407 85 V HA 0.212 4.420 4.120 -0.094 -0.145 0.278 85 V C 0.190 176.178 176.094 -0.176 0.000 1.037 85 V CA -0.093 62.145 62.300 -0.103 0.000 0.900 85 V CB 1.636 33.404 31.823 -0.091 0.000 0.983 85 V HN 0.151 8.300 8.190 -0.067 0.000 0.459 86 C N 7.236 126.364 119.300 -0.287 0.000 2.558 86 C HA 0.165 4.352 4.460 -0.455 0.000 0.288 86 C C -0.332 174.475 174.990 -0.306 0.000 1.338 86 C CA 0.691 59.378 59.018 -0.552 0.000 1.760 86 C CB 1.128 28.035 27.740 -1.388 0.000 2.159 86 C HN 0.845 8.916 8.230 -0.265 0.000 0.518 87 G N -3.438 105.297 108.800 -0.109 0.000 2.328 87 G HA2 0.005 3.897 3.960 -0.114 0.000 0.295 87 G HA3 0.005 4.059 3.960 0.156 0.000 0.295 87 G C -3.423 171.368 174.900 -0.181 0.000 1.413 87 G CA -0.023 45.050 45.100 -0.045 0.000 0.817 87 G HN -0.953 7.269 8.290 -0.112 0.000 0.546 88 V N 0.100 119.663 119.914 -0.586 0.000 2.638 88 V HA 0.824 5.056 4.120 -0.151 -0.203 0.306 88 V C -1.108 174.559 176.094 -0.712 0.000 1.052 88 V CA -1.510 60.551 62.300 -0.399 0.000 0.885 88 V CB 2.881 34.582 31.823 -0.204 0.000 0.999 88 V HN 0.246 7.971 8.190 -0.776 0.000 0.424 89 Y N 4.093 124.466 120.300 0.121 0.000 2.689 89 Y HA 0.342 4.948 4.550 0.094 0.000 0.333 89 Y C -1.132 174.856 175.900 0.147 0.000 1.190 89 Y CA -1.656 56.511 58.100 0.112 0.000 1.063 89 Y CB 4.155 42.671 38.460 0.094 0.000 1.294 89 Y HN 0.555 8.926 8.280 0.152 0.000 0.466 90 T N -3.091 111.637 114.554 0.291 0.000 2.795 90 T HA -0.033 4.479 4.350 0.270 0.000 0.314 90 T C 0.705 175.536 174.700 0.218 0.000 1.069 90 T CA -0.149 62.097 62.100 0.244 0.000 1.071 90 T CB 1.259 70.230 68.868 0.171 0.000 0.988 90 T HN 0.029 8.437 8.240 0.280 0.000 0.543 91 Y N 4.233 124.551 120.300 0.030 0.000 2.081 91 Y HA -0.589 3.690 4.550 -0.452 0.000 0.280 91 Y C 1.701 177.509 175.900 -0.152 0.000 1.163 91 Y CA 5.324 63.269 58.100 -0.259 0.000 1.135 91 Y CB -0.191 38.029 38.460 -0.398 0.000 0.970 91 Y HN 0.948 9.407 8.280 0.299 0.000 0.498 92 E N -3.056 117.162 120.200 0.030 0.000 2.152 92 E HA -0.218 4.261 4.350 -0.093 -0.185 0.192 92 E C 2.399 178.945 176.600 -0.090 0.000 0.983 92 E CA 3.145 59.524 56.400 -0.035 0.000 0.818 92 E CB -0.672 29.054 29.700 0.043 0.000 0.758 92 E HN 0.405 8.839 8.360 0.125 0.000 0.467 93 V N 0.720 120.608 119.914 -0.044 0.000 2.379 93 V HA -0.450 3.600 4.120 -0.116 0.000 0.245 93 V C 1.522 177.509 176.094 -0.179 0.000 1.044 93 V CA 4.074 66.319 62.300 -0.092 0.000 1.036 93 V CB -0.185 31.630 31.823 -0.013 0.000 0.664 93 V HN -0.796 7.401 8.190 0.013 0.000 0.453 94 A N 0.007 122.780 122.820 -0.077 0.000 1.908 94 A HA -0.436 3.874 4.320 -0.015 0.000 0.218 94 A C 1.762 179.245 177.584 -0.169 0.000 1.181 94 A CA 3.623 55.631 52.037 -0.049 0.000 0.627 94 A CB -0.869 18.172 19.000 0.067 0.000 0.818 94 A HN 0.244 8.393 8.150 -0.001 0.000 0.445 95 E N -2.002 118.024 120.200 -0.290 0.000 2.110 95 E HA -0.347 3.851 4.350 -0.255 0.000 0.193 95 E C 2.814 179.307 176.600 -0.179 0.000 0.988 95 E CA 3.002 59.241 56.400 -0.268 0.000 0.804 95 E CB -0.075 29.436 29.700 -0.315 0.000 0.745 95 E HN -0.272 7.871 8.360 -0.360 0.000 0.458 96 T N 2.364 116.813 114.554 -0.176 0.000 2.708 96 T HA -0.392 3.877 4.350 -0.136 0.000 0.266 96 T C 1.967 176.545 174.700 -0.203 0.000 1.037 96 T CA 4.598 66.601 62.100 -0.163 0.000 1.146 96 T CB -0.141 68.635 68.868 -0.152 0.000 0.865 96 T HN -0.453 7.594 8.240 -0.181 0.084 0.435 97 K N 1.163 121.412 120.400 -0.252 0.000 2.026 97 K HA -0.217 3.869 4.320 -0.390 0.000 0.208 97 K C 2.528 179.018 176.600 -0.184 0.000 1.048 97 K CA 2.605 58.711 56.287 -0.301 0.000 0.929 97 K CB -0.553 31.760 32.500 -0.311 0.000 0.713 97 K HN -0.356 7.734 8.250 -0.266 0.000 0.439 98 V N -0.015 119.849 119.914 -0.084 0.000 2.287 98 V HA -0.429 3.700 4.120 0.015 0.000 0.248 98 V C 1.972 178.008 176.094 -0.097 0.000 1.053 98 V CA 4.097 66.371 62.300 -0.043 0.000 1.027 98 V CB -0.213 31.587 31.823 -0.038 0.000 0.646 98 V HN -0.161 7.978 8.190 -0.086 0.000 0.447 99 A N -1.891 120.857 122.820 -0.120 0.000 1.902 99 A HA -0.398 3.873 4.320 -0.082 0.000 0.217 99 A C 2.059 179.547 177.584 -0.159 0.000 1.181 99 A CA 3.293 55.264 52.037 -0.111 0.000 0.623 99 A CB -0.835 18.108 19.000 -0.096 0.000 0.818 99 A HN -0.355 7.719 8.150 -0.126 0.000 0.443 100 Q N -1.286 118.359 119.800 -0.258 0.000 2.124 100 Q HA -0.361 3.826 4.340 -0.256 0.000 0.202 100 Q C 2.796 178.421 176.000 -0.624 0.000 0.977 100 Q CA 3.264 58.820 55.803 -0.411 0.000 0.850 100 Q CB 0.043 28.477 28.738 -0.508 0.000 0.901 100 Q HN -0.313 7.801 8.270 -0.260 0.000 0.429 101 V N 0.937 120.508 119.914 -0.571 0.000 2.307 101 V HA -0.489 3.281 4.120 -0.584 0.000 0.245 101 V C 1.869 177.911 176.094 -0.087 0.000 1.045 101 V CA 4.298 66.371 62.300 -0.379 0.000 1.024 101 V CB -0.258 31.495 31.823 -0.116 0.000 0.651 101 V HN -0.184 7.730 8.190 -0.460 0.000 0.449 102 I N 0.552 121.089 120.570 -0.056 0.000 2.179 102 I HA -0.403 3.801 4.170 0.056 0.000 0.242 102 I C 2.130 178.267 176.117 0.034 0.000 1.088 102 I CA 2.373 63.682 61.300 0.015 0.000 1.357 102 I CB -1.399 36.601 38.000 0.000 0.000 1.051 102 I HN -0.343 7.816 8.210 -0.086 0.000 0.409 103 D N -0.300 120.099 120.400 -0.003 0.000 2.106 103 D HA -0.385 4.275 4.640 0.034 0.000 0.191 103 D C 2.341 178.714 176.300 0.122 0.000 0.997 103 D CA 3.633 57.654 54.000 0.034 0.000 0.834 103 D CB -0.026 40.777 40.800 0.006 0.000 0.956 103 D HN -0.229 8.114 8.370 -0.046 0.000 0.448 104 S N -0.138 115.658 115.700 0.161 0.000 2.359 104 S HA -0.448 4.307 4.470 0.475 0.000 0.224 104 S C 2.096 177.007 174.600 0.518 0.000 1.035 104 S CA 3.212 61.661 58.200 0.415 0.000 1.018 104 S CB -0.329 63.151 63.200 0.467 0.000 0.876 104 S HN -0.461 7.878 8.310 0.048 0.000 0.448 105 A N 2.020 125.081 122.820 0.402 0.000 1.883 105 A HA -0.348 4.165 4.320 0.320 0.000 0.217 105 A C 2.208 179.857 177.584 0.107 0.000 1.186 105 A CA 3.207 55.437 52.037 0.321 0.000 0.624 105 A CB -0.641 18.561 19.000 0.337 0.000 0.822 105 A HN 0.130 8.468 8.150 0.312 0.000 0.444 106 R N -2.946 117.609 120.500 0.091 0.000 2.092 106 R HA -0.168 4.161 4.340 -0.019 0.000 0.231 106 R C 3.411 179.698 176.300 -0.022 0.000 1.119 106 R CA 1.692 57.799 56.100 0.012 0.000 0.970 106 R CB -0.586 29.722 30.300 0.013 0.000 0.864 106 R HN -0.171 8.164 8.270 0.110 0.000 0.440 107 R N -2.494 118.028 120.500 0.037 0.000 2.237 107 R HA -0.146 4.157 4.340 -0.062 0.000 0.219 107 R C 1.412 177.616 176.300 -0.160 0.000 1.080 107 R CA 2.248 58.330 56.100 -0.031 0.000 0.995 107 R CB -0.346 29.962 30.300 0.013 0.000 0.875 107 R HN -0.418 7.914 8.270 0.104 0.000 0.462 108 H N -2.856 116.091 119.070 -0.205 0.000 2.529 108 H HA 0.091 4.456 4.556 -0.320 0.000 0.277 108 H C -1.398 173.441 175.328 -0.815 0.000 1.004 108 H CA -0.007 55.774 56.048 -0.446 0.000 1.167 108 H CB -0.594 28.826 29.762 -0.569 0.000 1.445 108 H HN -0.658 7.559 8.280 0.116 0.133 0.554 109 Q N -5.203 114.339 119.800 -0.429 0.000 2.478 109 Q HA -0.474 3.791 4.340 -0.237 -0.068 0.286 109 Q C -1.119 174.606 176.000 -0.459 0.000 1.299 109 Q CA 1.496 57.069 55.803 -0.383 0.000 0.826 109 Q CB -2.678 25.882 28.738 -0.296 0.000 1.199 109 Q HN -0.280 7.639 8.270 -0.268 0.191 0.451 110 H N -2.204 116.784 119.070 -0.137 0.000 2.622 110 H HA 0.419 4.922 4.556 -0.088 0.000 0.363 110 H C -1.659 173.642 175.328 -0.044 0.000 1.151 110 H CA -2.718 53.260 56.048 -0.116 0.000 1.184 110 H CB 2.352 31.977 29.762 -0.228 0.000 1.643 110 H HN -0.333 7.781 8.280 -0.276 0.000 0.531 111 P HA 0.058 4.498 4.420 0.035 0.000 0.261 111 P C -0.631 176.740 177.300 0.119 0.000 1.352 111 P CA -0.234 62.906 63.100 0.067 0.000 0.891 111 P CB 0.460 32.155 31.700 -0.009 0.000 1.383 112 L N 1.862 123.190 121.223 0.175 0.000 2.678 112 L HA -0.260 4.352 4.340 0.170 -0.170 0.285 112 L C -1.056 175.894 176.870 0.133 0.000 1.233 112 L CA 0.898 55.846 54.840 0.181 0.000 0.920 112 L CB 0.113 42.333 42.059 0.269 0.000 1.176 112 L HN -0.715 7.570 8.230 0.208 0.070 0.495 113 Q N 6.939 126.803 119.800 0.107 0.000 2.256 113 Q HA 0.205 4.588 4.340 0.071 0.000 0.257 113 Q C -2.104 173.938 176.000 0.070 0.000 0.936 113 Q CA -0.802 55.047 55.803 0.078 0.000 0.903 113 Q CB 2.479 31.257 28.738 0.066 0.000 1.263 113 Q HN 0.516 8.852 8.270 0.109 0.000 0.440 114 C N 4.493 123.827 119.300 0.056 0.000 2.686 114 C HA 0.980 5.645 4.460 0.046 -0.177 0.318 114 C C -1.394 173.618 174.990 0.038 0.000 1.160 114 C CA -1.489 57.559 59.018 0.050 0.000 1.396 114 C CB 2.656 30.432 27.740 0.061 0.000 1.924 114 C HN 0.396 8.657 8.230 0.051 0.000 0.471 115 T N 6.457 121.034 114.554 0.038 0.000 2.681 115 T HA 0.496 4.862 4.350 0.028 0.000 0.296 115 T C -2.377 172.354 174.700 0.051 0.000 1.157 115 T CA -1.397 60.725 62.100 0.037 0.000 1.025 115 T CB 1.204 70.097 68.868 0.040 0.000 1.441 115 T HN 0.716 8.979 8.240 0.038 0.000 0.504 116 M N -2.031 117.610 119.600 0.067 0.000 2.575 116 M HA 0.901 5.608 4.480 0.112 -0.159 0.284 116 M C -2.140 174.263 176.300 0.172 0.000 1.253 116 M CA -0.987 54.384 55.300 0.118 0.000 0.861 116 M CB 4.652 37.314 32.600 0.104 0.000 1.733 116 M HN 0.067 8.396 8.290 0.065 0.000 0.462 117 E N -1.145 119.176 120.200 0.201 0.000 2.383 117 E HA 0.435 4.906 4.350 0.202 0.000 0.275 117 E C -2.111 174.488 176.600 -0.002 0.000 0.918 117 E CA -2.063 54.426 56.400 0.149 0.000 0.764 117 E CB 4.841 34.572 29.700 0.051 0.000 1.252 117 E HN 0.362 8.835 8.360 0.189 0.000 0.449 118 K N 2.507 122.744 120.400 -0.272 0.000 2.524 118 K HA -0.284 3.080 4.320 -1.593 0.000 0.279 118 K C -0.248 176.141 176.600 -0.351 0.000 0.993 118 K CA 0.902 56.738 56.287 -0.753 0.000 1.030 118 K CB -0.103 32.098 32.500 -0.498 0.000 0.891 118 K HN 0.277 8.463 8.250 -0.106 0.000 0.488 119 D N 0.000 120.202 120.400 -0.331 0.000 0.000 119 D HA 0.000 4.569 4.640 -0.118 0.000 0.000 119 D CA 0.000 53.907 54.000 -0.155 0.000 0.000 119 D CB 0.000 40.737 40.800 -0.104 0.000 0.000 119 D HN 0.000 8.009 8.370 -0.433 0.102 0.000