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 2ro9_1_A DATA FIRST_RESID 80 DATA SEQUENCE DSEEELKEAF RVFDKDQNGF ISAAELRHVM TNLGEKLTDE EVDEMIREAD DATA SEQUENCE VDGDGQINYE EFVKVMMAK 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 80 D HA 0.000 4.653 4.640 0.022 0.000 0.000 80 D C 0.000 176.321 176.300 0.034 0.000 0.000 80 D CA 0.000 54.015 54.000 0.025 0.000 0.000 80 D CB 0.000 40.814 40.800 0.023 0.000 0.000 81 S N 4.023 119.745 115.700 0.036 0.000 2.370 81 S HA -0.318 4.180 4.470 0.047 0.000 0.226 81 S C 1.752 176.392 174.600 0.066 0.000 1.033 81 S CA 2.977 61.205 58.200 0.046 0.000 1.011 81 S CB 0.128 63.352 63.200 0.039 0.000 0.852 81 S HN 0.369 8.697 8.310 0.030 0.000 0.457 82 E N 0.931 121.170 120.200 0.064 0.000 2.085 82 E HA -0.320 4.097 4.350 0.112 0.000 0.194 82 E C 2.185 178.845 176.600 0.100 0.000 0.994 82 E CA 3.185 59.640 56.400 0.092 0.000 0.801 82 E CB -0.283 29.464 29.700 0.078 0.000 0.743 82 E HN 0.534 8.925 8.360 0.050 0.000 0.453 83 E N -1.783 118.454 120.200 0.063 0.000 2.110 83 E HA -0.313 4.056 4.350 0.033 0.000 0.193 83 E C 2.039 178.676 176.600 0.062 0.000 0.988 83 E CA 3.038 59.465 56.400 0.046 0.000 0.804 83 E CB -0.479 29.237 29.700 0.026 0.000 0.745 83 E HN 0.181 8.479 8.360 0.051 0.093 0.458 84 E N 0.168 120.410 120.200 0.071 0.000 2.110 84 E HA -0.295 4.266 4.350 0.062 -0.174 0.193 84 E C 2.293 178.973 176.600 0.132 0.000 0.988 84 E CA 2.644 59.092 56.400 0.080 0.000 0.804 84 E CB -0.084 29.657 29.700 0.068 0.000 0.745 84 E HN -0.484 7.812 8.360 0.065 0.102 0.458 85 L N 0.068 121.393 121.223 0.171 0.000 2.046 85 L HA -0.333 4.178 4.340 0.286 0.000 0.208 85 L C 1.730 178.822 176.870 0.371 0.000 1.077 85 L CA 3.173 58.179 54.840 0.277 0.000 0.747 85 L CB -0.256 41.965 42.059 0.270 0.000 0.896 85 L HN -0.095 8.120 8.230 0.143 0.101 0.432 86 K N -1.660 118.894 120.400 0.257 0.000 2.147 86 K HA -0.425 4.023 4.320 0.213 0.000 0.205 86 K C 2.317 179.016 176.600 0.165 0.000 1.049 86 K CA 3.959 60.332 56.287 0.143 0.000 0.936 86 K CB -0.450 31.989 32.500 -0.102 0.000 0.722 86 K HN -0.288 8.076 8.250 0.192 0.000 0.446 87 E N -0.349 119.920 120.200 0.115 0.000 2.077 87 E HA -0.341 4.026 4.350 0.028 0.000 0.193 87 E C 2.326 178.959 176.600 0.055 0.000 0.989 87 E CA 2.899 59.334 56.400 0.058 0.000 0.800 87 E CB -0.271 29.448 29.700 0.032 0.000 0.746 87 E HN -0.443 7.860 8.360 0.114 0.124 0.452 88 A N -0.405 122.496 122.820 0.136 0.000 1.902 88 A HA -0.239 4.012 4.320 -0.114 0.000 0.217 88 A C 1.828 179.530 177.584 0.197 0.000 1.181 88 A CA 3.009 55.114 52.037 0.113 0.000 0.623 88 A CB -0.783 18.430 19.000 0.356 0.000 0.818 88 A HN -0.110 8.073 8.150 0.183 0.077 0.443 89 F N -0.391 119.702 119.950 0.237 0.000 2.095 89 F HA -0.418 4.088 4.527 -0.035 0.000 0.298 89 F C 1.614 177.400 175.800 -0.022 0.000 1.104 89 F CA 3.071 61.124 58.000 0.088 0.000 1.232 89 F CB 0.132 39.230 39.000 0.163 0.000 0.987 89 F HN 0.034 8.584 8.300 0.545 0.077 0.475 90 R N -2.732 117.697 120.500 -0.119 0.000 2.120 90 R HA -0.370 3.751 4.340 -0.364 0.000 0.234 90 R C 1.658 177.806 176.300 -0.254 0.000 1.123 90 R CA 3.179 59.141 56.100 -0.230 0.000 0.975 90 R CB -0.197 30.056 30.300 -0.078 0.000 0.866 90 R HN -0.122 8.140 8.270 0.111 0.074 0.446 91 V N -2.153 117.612 119.914 -0.248 0.000 2.358 91 V HA -0.341 3.648 4.120 -0.218 0.000 0.246 91 V C 1.293 177.190 176.094 -0.328 0.000 1.047 91 V CA 2.627 64.743 62.300 -0.306 0.000 1.035 91 V CB -0.050 31.526 31.823 -0.412 0.000 0.658 91 V HN -0.332 7.613 8.190 -0.200 0.126 0.452 92 F N -4.090 115.726 119.950 -0.222 0.000 2.186 92 F HA -0.263 4.197 4.527 -0.111 0.000 0.299 92 F C 1.017 176.636 175.800 -0.301 0.000 1.090 92 F CA 2.165 60.023 58.000 -0.238 0.000 1.307 92 F CB 0.140 38.935 39.000 -0.341 0.000 1.019 92 F HN -0.493 7.575 8.300 -0.386 0.000 0.489 93 D N -1.525 118.692 120.400 -0.305 0.000 2.470 93 D HA 0.073 4.589 4.640 -0.207 0.000 0.226 93 D C -0.051 176.137 176.300 -0.187 0.000 1.196 93 D CA -1.217 52.597 54.000 -0.309 0.000 0.979 93 D CB -0.722 39.738 40.800 -0.567 0.000 1.059 93 D HN -0.464 7.627 8.370 -0.466 0.000 0.515 94 K N 5.327 125.658 120.400 -0.114 0.000 2.026 94 K HA -0.268 3.983 4.320 -0.114 0.000 0.208 94 K C 1.145 177.687 176.600 -0.096 0.000 1.048 94 K CA 2.660 58.881 56.287 -0.110 0.000 0.929 94 K CB 0.078 32.503 32.500 -0.126 0.000 0.713 94 K HN -0.403 7.798 8.250 -0.082 0.000 0.439 95 D N -3.868 116.489 120.400 -0.073 0.000 2.182 95 D HA -0.166 4.445 4.640 -0.049 0.000 0.201 95 D C -0.340 175.938 176.300 -0.036 0.000 0.986 95 D CA 1.183 55.156 54.000 -0.044 0.000 0.847 95 D CB 0.251 41.043 40.800 -0.013 0.000 0.942 95 D HN 0.059 8.390 8.370 -0.066 0.000 0.467 96 Q N -4.297 115.466 119.800 -0.062 0.000 2.470 96 Q HA -0.292 4.110 4.340 -0.120 -0.134 0.294 96 Q C -1.204 174.802 176.000 0.009 0.000 1.356 96 Q CA 1.031 56.796 55.803 -0.062 0.000 0.805 96 Q CB -1.509 27.193 28.738 -0.060 0.000 1.157 96 Q HN -0.368 7.893 8.270 -0.089 -0.044 0.431 97 N N -2.990 115.753 118.700 0.072 0.000 2.187 97 N HA 0.048 4.861 4.740 0.122 0.000 0.212 97 N C 0.586 176.270 175.510 0.290 0.000 1.152 97 N CA -0.294 52.858 53.050 0.170 0.000 0.872 97 N CB 1.091 39.691 38.487 0.189 0.000 1.025 97 N HN -0.206 8.523 8.380 0.063 -0.312 0.514 98 G N -1.224 107.688 108.800 0.188 0.000 2.132 98 G HA2 -0.400 3.773 3.960 0.355 0.000 0.228 98 G HA3 -0.400 3.576 3.960 0.027 0.000 0.228 98 G C -2.024 172.773 174.900 -0.171 0.000 1.000 98 G CA 0.417 45.598 45.100 0.134 0.000 0.693 98 G HN 0.257 8.813 8.290 0.091 -0.212 0.515 99 F N -2.477 117.590 119.950 0.195 0.000 2.619 99 F HA 0.458 5.312 4.527 0.279 -0.160 0.308 99 F C -1.240 174.571 175.800 0.018 0.000 1.097 99 F CA -1.109 56.988 58.000 0.162 0.000 0.953 99 F CB 4.430 43.488 39.000 0.096 0.000 1.287 99 F HN -0.432 8.403 8.300 0.233 -0.395 0.446 100 I N 3.007 123.703 120.570 0.211 0.000 2.378 100 I HA 0.242 4.557 4.170 -0.004 -0.148 0.291 100 I C -0.873 175.313 176.117 0.116 0.000 0.992 100 I CA -1.095 60.242 61.300 0.061 0.000 1.154 100 I CB 2.657 40.629 38.000 -0.046 0.000 1.315 100 I HN 0.487 8.779 8.210 0.308 0.103 0.448 101 S N 6.616 122.363 115.700 0.079 0.000 2.593 101 S HA 0.496 5.076 4.470 0.083 -0.060 0.297 101 S C 0.454 175.091 174.600 0.062 0.000 1.112 101 S CA -1.852 56.390 58.200 0.071 0.000 1.043 101 S CB 2.333 65.563 63.200 0.050 0.000 1.054 101 S HN -0.304 8.228 8.310 0.054 -0.190 0.516 102 A N 3.897 126.751 122.820 0.056 0.000 1.908 102 A HA -0.396 3.958 4.320 0.057 0.000 0.218 102 A C 0.892 178.511 177.584 0.059 0.000 1.181 102 A CA 4.088 56.157 52.037 0.054 0.000 0.627 102 A CB -0.666 18.360 19.000 0.043 0.000 0.818 102 A HN 0.953 9.134 8.150 0.053 0.000 0.445 103 A N -2.104 120.747 122.820 0.052 0.000 1.883 103 A HA -0.388 3.969 4.320 0.062 0.000 0.217 103 A C 2.087 179.720 177.584 0.081 0.000 1.186 103 A CA 3.254 55.326 52.037 0.058 0.000 0.624 103 A CB -0.968 18.056 19.000 0.039 0.000 0.822 103 A HN 0.321 8.497 8.150 0.044 0.001 0.444 104 E N -1.194 119.044 120.200 0.063 0.000 2.072 104 E HA -0.402 3.979 4.350 0.051 0.000 0.191 104 E C 2.306 178.976 176.600 0.118 0.000 0.985 104 E CA 2.728 59.167 56.400 0.065 0.000 0.801 104 E CB -0.465 29.251 29.700 0.026 0.000 0.750 104 E HN -0.365 7.956 8.360 0.050 0.069 0.452 105 L N 0.368 121.655 121.223 0.108 0.000 2.093 105 L HA -0.277 4.179 4.340 0.194 0.000 0.208 105 L C 1.442 178.393 176.870 0.136 0.000 1.085 105 L CA 3.305 58.226 54.840 0.136 0.000 0.755 105 L CB -0.025 42.087 42.059 0.088 0.000 0.904 105 L HN 0.834 8.984 8.230 0.083 0.129 0.435 106 R N -1.200 119.366 120.500 0.109 0.000 2.081 106 R HA -0.523 3.860 4.340 0.072 0.000 0.235 106 R C 1.716 178.073 176.300 0.094 0.000 1.131 106 R CA 3.870 60.023 56.100 0.088 0.000 0.960 106 R CB -0.277 30.066 30.300 0.072 0.000 0.856 106 R HN 0.712 8.821 8.270 0.099 0.221 0.436 107 H N -0.455 118.639 119.070 0.040 0.000 2.357 107 H HA -0.155 4.415 4.556 0.024 0.000 0.301 107 H C 2.407 177.757 175.328 0.037 0.000 1.082 107 H CA 3.936 60.002 56.048 0.030 0.000 1.342 107 H CB 0.457 30.230 29.762 0.019 0.000 1.389 107 H HN -0.289 8.047 8.280 0.222 0.077 0.511 108 V N 0.254 120.302 119.914 0.223 0.000 2.343 108 V HA -0.578 3.651 4.120 0.182 0.000 0.247 108 V C 1.998 178.150 176.094 0.097 0.000 1.051 108 V CA 4.599 67.003 62.300 0.173 0.000 1.036 108 V CB -0.104 31.854 31.823 0.224 0.000 0.654 108 V HN 0.016 8.352 8.190 0.243 0.000 0.451 109 M N -1.616 118.048 119.600 0.106 0.000 2.229 109 M HA -0.273 4.267 4.480 0.100 0.000 0.264 109 M C 2.289 178.594 176.300 0.008 0.000 1.063 109 M CA 2.556 57.902 55.300 0.076 0.000 1.114 109 M CB -1.271 31.377 32.600 0.080 0.000 1.387 109 M HN 0.167 8.534 8.290 0.129 0.000 0.420 110 T N 2.003 116.528 114.554 -0.048 0.000 2.737 110 T HA -0.248 4.205 4.350 -0.064 -0.141 0.265 110 T C 2.832 177.457 174.700 -0.124 0.000 1.038 110 T CA 4.371 66.406 62.100 -0.108 0.000 1.144 110 T CB -0.377 68.372 68.868 -0.198 0.000 0.866 110 T HN -0.079 8.025 8.240 -0.042 0.111 0.434 111 N N 1.942 120.546 118.700 -0.160 0.000 2.166 111 N HA -0.229 4.442 4.740 -0.115 0.000 0.186 111 N C 1.756 177.241 175.510 -0.041 0.000 1.019 111 N CA 2.410 55.399 53.050 -0.102 0.000 0.856 111 N CB -0.179 38.274 38.487 -0.057 0.000 0.993 111 N HN -0.161 8.106 8.380 -0.189 0.000 0.426 112 L N -2.184 119.029 121.223 -0.018 0.000 2.270 112 L HA -0.233 4.107 4.340 -0.001 0.000 0.217 112 L C 0.769 177.638 176.870 -0.002 0.000 1.107 112 L CA 1.076 55.917 54.840 0.003 0.000 0.772 112 L CB 0.146 42.226 42.059 0.035 0.000 0.902 112 L HN -0.285 7.852 8.230 -0.014 0.085 0.439 113 G N -3.826 104.966 108.800 -0.013 0.000 2.141 113 G HA2 -0.379 3.569 3.960 -0.019 0.000 0.231 113 G HA3 -0.379 3.577 3.960 -0.007 0.000 0.231 113 G C -0.614 174.284 174.900 -0.003 0.000 0.984 113 G CA -0.419 44.674 45.100 -0.011 0.000 0.660 113 G HN -0.548 7.553 8.290 -0.025 0.174 0.525 114 E N 0.980 121.182 120.200 0.003 0.000 2.191 114 E HA 0.241 4.597 4.350 0.010 0.000 0.274 114 E C -1.763 174.840 176.600 0.006 0.000 0.948 114 E CA -1.600 54.806 56.400 0.011 0.000 0.802 114 E CB 2.488 32.205 29.700 0.028 0.000 1.137 114 E HN -0.529 7.776 8.360 0.001 0.055 0.397 115 K N 3.826 124.230 120.400 0.006 0.000 2.527 115 K HA 0.170 4.490 4.320 -0.000 0.000 0.240 115 K C -1.107 175.498 176.600 0.009 0.000 0.989 115 K CA -0.634 55.655 56.287 0.003 0.000 0.985 115 K CB 0.068 32.568 32.500 -0.001 0.000 1.221 115 K HN 0.218 8.473 8.250 0.008 0.000 0.458 116 L N 5.066 126.298 121.223 0.014 0.000 2.375 116 L HA 0.233 4.673 4.340 0.015 -0.091 0.268 116 L C 0.846 177.724 176.870 0.014 0.000 1.058 116 L CA -1.004 53.846 54.840 0.017 0.000 0.803 116 L CB 1.252 43.325 42.059 0.024 0.000 1.212 116 L HN 0.265 8.504 8.230 0.015 0.000 0.451 117 T N 2.989 117.551 114.554 0.013 0.000 2.788 117 T HA 0.054 4.411 4.350 0.011 0.000 0.287 117 T C 0.531 175.239 174.700 0.015 0.000 1.007 117 T CA 0.127 62.234 62.100 0.012 0.000 1.005 117 T CB 1.199 70.073 68.868 0.010 0.000 1.012 117 T HN 0.060 8.596 8.240 0.013 -0.289 0.530 118 D N 2.429 122.837 120.400 0.014 0.000 2.117 118 D HA -0.253 4.399 4.640 0.019 0.000 0.197 118 D C 2.157 178.466 176.300 0.015 0.000 0.987 118 D CA 3.936 57.946 54.000 0.016 0.000 0.829 118 D CB -0.282 40.526 40.800 0.014 0.000 0.961 118 D HN 0.492 8.870 8.370 0.012 0.000 0.460 119 E N -0.448 119.759 120.200 0.012 0.000 2.072 119 E HA -0.199 4.157 4.350 0.011 0.000 0.191 119 E C 2.342 178.948 176.600 0.011 0.000 0.985 119 E CA 3.119 59.526 56.400 0.011 0.000 0.801 119 E CB -0.395 29.310 29.700 0.008 0.000 0.750 119 E HN 0.301 8.661 8.360 0.011 0.007 0.452 120 E N -0.853 119.354 120.200 0.012 0.000 2.072 120 E HA -0.331 4.024 4.350 0.009 0.000 0.191 120 E C 2.432 179.041 176.600 0.015 0.000 0.985 120 E CA 3.039 59.446 56.400 0.012 0.000 0.801 120 E CB -0.202 29.506 29.700 0.013 0.000 0.750 120 E HN 0.137 8.504 8.360 0.012 0.000 0.452 121 V N 0.084 120.010 119.914 0.019 0.000 2.295 121 V HA -0.431 3.706 4.120 0.027 0.000 0.246 121 V C 1.897 178.005 176.094 0.024 0.000 1.049 121 V CA 4.548 66.864 62.300 0.025 0.000 1.024 121 V CB -0.603 31.238 31.823 0.031 0.000 0.648 121 V HN -0.198 8.004 8.190 0.019 0.000 0.447 122 D N -0.510 119.903 120.400 0.021 0.000 2.097 122 D HA -0.306 4.348 4.640 0.024 0.000 0.195 122 D C 1.785 178.094 176.300 0.016 0.000 0.989 122 D CA 3.834 57.846 54.000 0.020 0.000 0.827 122 D CB 0.194 41.004 40.800 0.017 0.000 0.966 122 D HN 0.263 8.529 8.370 0.019 0.115 0.456 123 E N 0.076 120.283 120.200 0.011 0.000 2.085 123 E HA -0.424 3.929 4.350 0.006 0.000 0.194 123 E C 2.245 178.848 176.600 0.004 0.000 0.994 123 E CA 3.110 59.514 56.400 0.007 0.000 0.801 123 E CB 0.000 29.703 29.700 0.004 0.000 0.743 123 E HN 0.216 8.464 8.360 0.011 0.119 0.453 124 M N -0.487 119.116 119.600 0.005 0.000 2.117 124 M HA -0.350 4.124 4.480 -0.011 0.000 0.262 124 M C 2.030 178.332 176.300 0.003 0.000 1.065 124 M CA 4.003 59.301 55.300 -0.002 0.000 1.114 124 M CB 0.130 32.729 32.600 -0.001 0.000 1.361 124 M HN -0.153 8.142 8.290 0.008 0.000 0.408 125 I N -0.423 120.157 120.570 0.017 0.000 2.202 125 I HA -0.501 3.693 4.170 0.040 0.000 0.242 125 I C 2.414 178.548 176.117 0.028 0.000 1.091 125 I CA 2.731 64.050 61.300 0.031 0.000 1.368 125 I CB -1.027 36.996 38.000 0.039 0.000 1.058 125 I HN -0.214 7.916 8.210 0.018 0.091 0.410 126 R N -2.042 118.470 120.500 0.020 0.000 2.092 126 R HA -0.356 3.997 4.340 0.022 0.000 0.231 126 R C 1.655 177.960 176.300 0.009 0.000 1.119 126 R CA 3.160 59.270 56.100 0.016 0.000 0.970 126 R CB -0.006 30.302 30.300 0.012 0.000 0.864 126 R HN 0.456 8.615 8.270 0.018 0.122 0.440 127 E N -2.267 117.934 120.200 0.001 0.000 2.150 127 E HA -0.196 4.149 4.350 -0.008 0.000 0.193 127 E C 1.045 177.637 176.600 -0.014 0.000 0.985 127 E CA 1.973 58.368 56.400 -0.008 0.000 0.814 127 E CB 0.136 29.828 29.700 -0.015 0.000 0.752 127 E HN 0.053 8.287 8.360 0.003 0.128 0.466 128 A N -2.987 119.827 122.820 -0.009 0.000 2.218 128 A HA -0.002 4.298 4.320 -0.034 0.000 0.209 128 A C -0.679 176.914 177.584 0.016 0.000 1.168 128 A CA 0.381 52.411 52.037 -0.012 0.000 0.804 128 A CB 0.710 19.703 19.000 -0.011 0.000 0.834 128 A HN -0.516 7.509 8.150 -0.001 0.124 0.482 129 D N -1.399 119.016 120.400 0.024 0.000 2.396 129 D HA 0.150 5.034 4.640 0.052 -0.213 0.225 129 D C 0.961 177.275 176.300 0.024 0.000 1.121 129 D CA -1.311 52.711 54.000 0.037 0.000 0.853 129 D CB 0.266 41.092 40.800 0.044 0.000 1.043 129 D HN -0.504 7.667 8.370 0.018 0.210 0.500 130 V N 2.640 122.568 119.914 0.023 0.000 2.685 130 V HA 0.032 4.157 4.120 0.007 0.000 0.244 130 V C 0.928 177.034 176.094 0.020 0.000 1.054 130 V CA 1.489 63.797 62.300 0.013 0.000 1.076 130 V CB 0.109 31.935 31.823 0.005 0.000 0.725 130 V HN 0.016 8.224 8.190 0.030 0.000 0.467 131 D N -1.924 118.495 120.400 0.032 0.000 2.339 131 D HA 0.079 4.734 4.640 0.025 0.000 0.217 131 D C 0.911 177.230 176.300 0.032 0.000 1.050 131 D CA 0.431 54.451 54.000 0.034 0.000 0.856 131 D CB -0.014 40.815 40.800 0.050 0.000 0.922 131 D HN -0.519 7.990 8.370 0.042 -0.114 0.518 132 G N -0.526 108.293 108.800 0.032 0.000 2.216 132 G HA2 -0.425 3.606 3.960 0.028 0.000 0.269 132 G HA3 -0.425 3.547 3.960 0.020 0.000 0.269 132 G C 0.229 175.147 174.900 0.030 0.000 0.981 132 G CA 1.553 46.669 45.100 0.027 0.000 0.658 132 G HN -0.289 7.959 8.290 0.032 0.061 0.539 133 D N -0.085 120.339 120.400 0.040 0.000 2.332 133 D HA -0.359 4.292 4.640 0.018 0.000 0.209 133 D C 1.691 178.007 176.300 0.027 0.000 0.988 133 D CA 0.348 54.368 54.000 0.033 0.000 0.912 133 D CB -0.346 40.487 40.800 0.055 0.000 0.899 133 D HN -0.453 7.824 8.370 0.047 0.121 0.477 134 G N -0.766 108.060 108.800 0.043 0.000 2.175 134 G HA2 -0.439 3.559 3.960 0.039 0.000 0.244 134 G HA3 -0.439 3.535 3.960 0.024 0.000 0.244 134 G C -1.699 173.240 174.900 0.064 0.000 0.982 134 G CA -0.003 45.121 45.100 0.040 0.000 0.641 134 G HN 0.675 9.606 8.290 0.051 -0.611 0.527 135 Q N -2.106 117.756 119.800 0.104 0.000 2.421 135 Q HA 0.507 5.075 4.340 0.158 -0.134 0.280 135 Q C -1.218 174.935 176.000 0.255 0.000 1.085 135 Q CA -2.059 53.853 55.803 0.183 0.000 0.807 135 Q CB 4.159 33.022 28.738 0.207 0.000 1.405 135 Q HN -0.535 8.139 8.270 0.101 -0.342 0.419 136 I N 1.558 122.299 120.570 0.286 0.000 2.355 136 I HA 0.117 4.559 4.170 0.220 -0.140 0.288 136 I C -1.052 175.226 176.117 0.269 0.000 0.999 136 I CA -1.259 60.201 61.300 0.266 0.000 1.163 136 I CB 1.535 39.704 38.000 0.282 0.000 1.316 136 I HN 0.220 8.594 8.210 0.274 0.000 0.454 137 N N 7.182 125.958 118.700 0.127 0.000 2.379 137 N HA 0.100 4.751 4.740 -0.418 -0.162 0.260 137 N C 0.687 176.104 175.510 -0.155 0.000 1.254 137 N CA -0.757 52.181 53.050 -0.187 0.000 0.958 137 N CB 2.424 40.742 38.487 -0.281 0.000 1.208 137 N HN 0.283 8.749 8.380 0.145 0.000 0.532 138 Y N 2.596 122.531 120.300 -0.608 0.000 2.128 138 Y HA -0.409 3.313 4.550 -1.379 0.000 0.284 138 Y C 1.388 177.070 175.900 -0.364 0.000 1.154 138 Y CA 3.849 61.370 58.100 -0.966 0.000 1.149 138 Y CB 0.284 38.022 38.460 -1.204 0.000 0.976 138 Y HN 0.604 8.639 8.280 -0.409 0.000 0.505 139 E N -2.086 117.867 120.200 -0.412 0.000 2.070 139 E HA -0.580 3.481 4.350 -0.481 0.000 0.197 139 E C 1.978 178.395 176.600 -0.304 0.000 1.004 139 E CA 3.710 59.894 56.400 -0.360 0.000 0.805 139 E CB -1.006 28.603 29.700 -0.151 0.000 0.744 139 E HN -0.241 8.246 8.360 -0.221 -0.260 0.451 140 E N 0.162 120.256 120.200 -0.176 0.000 2.106 140 E HA -0.273 4.017 4.350 -0.100 0.000 0.192 140 E C 2.131 178.677 176.600 -0.091 0.000 0.984 140 E CA 2.093 58.437 56.400 -0.092 0.000 0.806 140 E CB -0.285 29.414 29.700 -0.001 0.000 0.750 140 E HN -0.324 7.949 8.360 -0.148 -0.001 0.458 141 F N 0.930 120.727 119.950 -0.255 0.000 2.134 141 F HA -0.358 4.105 4.527 -0.106 0.000 0.299 141 F C 1.758 177.397 175.800 -0.268 0.000 1.097 141 F CA 3.767 61.651 58.000 -0.194 0.000 1.264 141 F CB 0.085 39.035 39.000 -0.083 0.000 1.001 141 F HN 0.300 8.374 8.300 -0.022 0.213 0.479 142 V N -0.241 119.435 119.914 -0.396 0.000 2.343 142 V HA -0.617 3.312 4.120 -0.319 0.000 0.247 142 V C 1.719 177.645 176.094 -0.279 0.000 1.051 142 V CA 5.009 67.063 62.300 -0.411 0.000 1.036 142 V CB -0.596 30.871 31.823 -0.594 0.000 0.654 142 V HN 0.788 8.457 8.190 -0.545 0.194 0.451 143 K N -0.311 119.944 120.400 -0.242 0.000 2.057 143 K HA -0.341 3.889 4.320 -0.150 0.000 0.207 143 K C 2.672 179.163 176.600 -0.182 0.000 1.049 143 K CA 3.706 59.889 56.287 -0.173 0.000 0.931 143 K CB -0.186 32.236 32.500 -0.131 0.000 0.714 143 K HN -0.585 7.431 8.250 -0.255 0.081 0.440 144 V N 0.523 120.298 119.914 -0.232 0.000 2.358 144 V HA -0.553 3.459 4.120 -0.180 0.000 0.246 144 V C 1.447 177.353 176.094 -0.314 0.000 1.047 144 V CA 4.028 66.174 62.300 -0.255 0.000 1.035 144 V CB 0.030 31.678 31.823 -0.291 0.000 0.658 144 V HN 0.192 8.237 8.190 -0.242 0.000 0.452 145 M N -3.424 115.908 119.600 -0.447 0.000 2.132 145 M HA -0.276 3.978 4.480 -0.376 0.000 0.263 145 M C 2.009 178.193 176.300 -0.193 0.000 1.065 145 M CA 1.665 56.738 55.300 -0.379 0.000 1.122 145 M CB -0.393 31.949 32.600 -0.431 0.000 1.365 145 M HN 0.306 8.156 8.290 -0.529 0.122 0.411 146 M N -2.572 116.928 119.600 -0.168 0.000 2.132 146 M HA -0.200 4.234 4.480 -0.077 0.000 0.263 146 M C 0.135 176.381 176.300 -0.089 0.000 1.065 146 M CA 2.520 57.758 55.300 -0.104 0.000 1.122 146 M CB 1.018 33.559 32.600 -0.098 0.000 1.365 146 M HN 0.092 8.144 8.290 -0.205 0.115 0.411 147 A N -3.100 119.657 122.820 -0.104 0.000 2.759 147 A HA 0.202 4.483 4.320 -0.065 0.000 0.214 147 A C -1.119 176.412 177.584 -0.088 0.000 2.342 147 A CA 0.092 52.080 52.037 -0.082 0.000 1.364 147 A CB 1.220 20.175 19.000 -0.075 0.000 1.221 147 A HN -0.417 7.655 8.150 -0.130 0.000 0.468 148 K N 0.000 120.344 120.400 -0.093 0.000 2.780 148 K HA 0.000 4.288 4.320 -0.102 -0.029 0.191 148 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 148 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 148 K HN 0.000 8.195 8.250 -0.092 0.000 0.543