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 2ad9_1_A DATA FIRST_RESID 49 DATA SEQUENCE GDSRSAGVPS RVIHIRKLPI DVTEGEVISL GLPFGKVTNL LMLKGKNQAF DATA SEQUENCE IEMNTEEAAN TMVNYYTSVT PVLRGQPIYI QFSNHKELKT DSSPNQAR 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 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 49 G C 0.000 174.888 174.900 -0.019 0.000 0.946 49 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 50 D N -1.113 119.274 120.400 -0.021 0.000 2.339 50 D HA 0.037 4.664 4.640 -0.022 0.000 0.217 50 D C 0.738 177.019 176.300 -0.031 0.000 1.050 50 D CA 0.244 54.231 54.000 -0.023 0.000 0.856 50 D CB 0.579 41.368 40.800 -0.019 0.000 0.922 50 D HN 0.117 8.475 8.370 -0.019 0.000 0.518 51 S N 0.932 116.610 115.700 -0.037 0.000 2.537 51 S HA -0.241 4.203 4.470 -0.044 0.000 0.240 51 S C 1.217 175.779 174.600 -0.065 0.000 0.981 51 S CA 0.983 59.154 58.200 -0.048 0.000 0.948 51 S CB -0.202 62.969 63.200 -0.049 0.000 0.759 51 S HN -0.103 8.127 8.310 -0.033 0.060 0.531 52 R N 0.362 120.823 120.500 -0.065 0.000 2.083 52 R HA -0.214 4.059 4.340 -0.112 0.000 0.237 52 R C 0.697 176.954 176.300 -0.072 0.000 1.137 52 R CA 1.145 57.195 56.100 -0.084 0.000 0.951 52 R CB -0.088 30.168 30.300 -0.073 0.000 0.851 52 R HN 0.231 8.379 8.270 -0.052 0.090 0.434 53 S N 0.082 115.755 115.700 -0.045 0.000 2.548 53 S HA -0.092 4.370 4.470 -0.013 0.000 0.277 53 S C -0.838 173.751 174.600 -0.019 0.000 1.315 53 S CA 0.353 58.540 58.200 -0.022 0.000 1.050 53 S CB 0.808 64.000 63.200 -0.013 0.000 0.918 53 S HN -0.613 7.672 8.310 -0.041 0.000 0.497 54 A N 4.197 127.022 122.820 0.008 0.000 2.366 54 A HA -0.001 4.285 4.320 -0.056 0.000 0.250 54 A C 0.032 177.602 177.584 -0.023 0.000 1.099 54 A CA 1.091 53.118 52.037 -0.017 0.000 0.794 54 A CB 0.515 19.529 19.000 0.023 0.000 1.056 54 A HN 0.064 8.241 8.150 0.044 0.000 0.499 55 G N -1.331 107.434 108.800 -0.058 0.000 2.327 55 G HA2 -0.034 3.913 3.960 -0.022 0.000 0.193 55 G HA3 -0.034 3.903 3.960 -0.039 0.000 0.193 55 G C -1.181 173.678 174.900 -0.070 0.000 1.535 55 G CA 0.630 45.703 45.100 -0.045 0.000 0.598 55 G HN 0.259 8.490 8.290 -0.099 0.000 1.134 56 V N 3.348 123.198 119.914 -0.107 0.000 2.554 56 V HA 0.444 4.479 4.120 -0.141 0.000 0.258 56 V C -2.222 173.750 176.094 -0.204 0.000 0.919 56 V CA -3.397 58.823 62.300 -0.134 0.000 0.910 56 V CB 0.697 32.470 31.823 -0.084 0.000 1.100 56 V HN -0.326 7.798 8.190 -0.111 0.000 0.491 57 P HA 0.432 4.675 4.420 -0.296 0.000 0.310 57 P C -1.360 175.630 177.300 -0.516 0.000 1.309 57 P CA -0.873 61.937 63.100 -0.483 0.000 0.769 57 P CB 1.556 32.813 31.700 -0.738 0.000 1.327 58 S N -1.414 114.030 115.700 -0.427 0.000 2.806 58 S HA 0.185 4.524 4.470 -0.218 0.000 0.306 58 S C 1.206 175.810 174.600 0.006 0.000 1.167 58 S CA -1.920 56.159 58.200 -0.203 0.000 0.847 58 S CB 1.622 64.776 63.200 -0.077 0.000 1.216 58 S HN 0.181 8.264 8.310 -0.378 0.000 0.532 59 R N 1.354 121.925 120.500 0.117 0.000 2.371 59 R HA -0.257 4.260 4.340 0.296 0.000 0.226 59 R C -0.662 175.768 176.300 0.217 0.000 1.132 59 R CA 2.290 58.514 56.100 0.208 0.000 1.027 59 R CB -0.147 30.228 30.300 0.125 0.000 0.848 59 R HN 0.496 8.800 8.270 0.056 0.000 0.479 60 V N -0.980 119.051 119.914 0.195 0.000 2.407 60 V HA 0.261 4.623 4.120 0.112 -0.175 0.278 60 V C -1.720 174.446 176.094 0.119 0.000 1.037 60 V CA -1.943 60.426 62.300 0.117 0.000 0.900 60 V CB 1.696 33.550 31.823 0.052 0.000 0.983 60 V HN -0.603 7.615 8.190 0.185 0.083 0.459 61 I N 8.151 128.725 120.570 0.006 0.000 2.707 61 I HA 0.349 4.592 4.170 -0.047 -0.101 0.309 61 I C -1.948 174.122 176.117 -0.078 0.000 1.001 61 I CA -1.122 60.130 61.300 -0.079 0.000 1.129 61 I CB 3.135 41.025 38.000 -0.184 0.000 1.308 61 I HN 0.860 8.968 8.210 0.015 0.111 0.466 62 H N 4.573 123.540 119.070 -0.172 0.000 2.637 62 H HA 0.762 5.467 4.556 -0.032 -0.167 0.363 62 H C -1.944 173.357 175.328 -0.045 0.000 1.131 62 H CA -2.289 53.696 56.048 -0.104 0.000 1.183 62 H CB 3.653 33.321 29.762 -0.156 0.000 1.637 62 H HN 0.941 9.132 8.280 0.027 0.106 0.531 63 I N 3.610 124.026 120.570 -0.257 0.000 2.569 63 I HA 0.850 5.197 4.170 -0.049 -0.207 0.296 63 I C -0.987 174.969 176.117 -0.267 0.000 1.028 63 I CA -1.467 59.725 61.300 -0.179 0.000 1.082 63 I CB 2.960 40.856 38.000 -0.173 0.000 1.264 63 I HN 0.799 8.627 8.210 -0.457 0.107 0.429 64 R N 4.318 124.777 120.500 -0.069 0.000 2.875 64 R HA 0.586 4.853 4.340 -0.123 0.000 0.251 64 R C 0.231 176.426 176.300 -0.175 0.000 1.123 64 R CA -1.720 54.329 56.100 -0.085 0.000 1.064 64 R CB 2.030 32.342 30.300 0.019 0.000 1.205 64 R HN 0.451 8.738 8.270 0.029 0.000 0.503 65 K N -6.752 113.508 120.400 -0.233 0.000 3.547 65 K HA -0.379 3.792 4.320 -0.249 0.000 0.309 65 K C -0.664 175.839 176.600 -0.161 0.000 1.324 65 K CA 0.744 56.868 56.287 -0.272 0.000 0.988 65 K CB -1.832 30.379 32.500 -0.483 0.000 1.261 65 K HN 0.217 8.355 8.250 -0.187 0.000 0.444 66 L N 1.150 122.299 121.223 -0.123 0.000 2.613 66 L HA -0.245 4.044 4.340 -0.085 0.000 0.304 66 L C -1.980 174.849 176.870 -0.068 0.000 1.266 66 L CA 0.608 55.395 54.840 -0.088 0.000 0.868 66 L CB -0.033 41.977 42.059 -0.081 0.000 1.111 66 L HN -0.640 7.423 8.230 -0.131 0.089 0.515 67 P HA -0.023 4.374 4.420 -0.038 0.000 0.271 67 P C 0.998 178.278 177.300 -0.034 0.000 1.233 67 P CA -0.275 62.803 63.100 -0.037 0.000 0.795 67 P CB 0.575 32.261 31.700 -0.024 0.000 0.936 68 I N -5.267 115.287 120.570 -0.027 0.000 2.335 68 I HA -0.294 3.859 4.170 -0.028 0.000 0.251 68 I C 0.024 176.128 176.117 -0.021 0.000 1.129 68 I CA 2.184 63.469 61.300 -0.024 0.000 1.402 68 I CB -0.205 37.784 38.000 -0.019 0.000 1.069 68 I HN 0.129 8.324 8.210 -0.024 0.000 0.424 69 D N -1.970 118.419 120.400 -0.019 0.000 3.484 69 D HA 0.037 4.666 4.640 -0.018 0.000 0.315 69 D C -0.960 175.332 176.300 -0.013 0.000 1.516 69 D CA -0.656 53.335 54.000 -0.016 0.000 0.755 69 D CB -0.389 40.404 40.800 -0.012 0.000 1.306 69 D HN -0.276 8.036 8.370 -0.018 0.047 0.615 70 V N 1.170 121.075 119.914 -0.016 0.000 3.178 70 V HA -0.102 4.014 4.120 -0.006 0.000 0.306 70 V C -0.683 175.406 176.094 -0.009 0.000 1.107 70 V CA 1.062 63.355 62.300 -0.011 0.000 1.195 70 V CB 1.199 33.012 31.823 -0.016 0.000 0.993 70 V HN -0.511 7.666 8.190 -0.021 0.000 0.493 71 T N 4.135 118.688 114.554 -0.001 0.000 2.908 71 T HA 0.349 4.697 4.350 -0.003 0.000 0.290 71 T C 0.885 175.589 174.700 0.007 0.000 1.034 71 T CA -1.628 60.473 62.100 0.001 0.000 1.010 71 T CB 1.871 70.742 68.868 0.004 0.000 1.068 71 T HN -0.105 8.137 8.240 0.003 0.000 0.481 72 E N 6.657 126.861 120.200 0.006 0.000 2.097 72 E HA -0.434 3.925 4.350 0.014 0.000 0.196 72 E C 1.377 177.990 176.600 0.021 0.000 1.000 72 E CA 3.559 59.967 56.400 0.013 0.000 0.804 72 E CB -0.212 29.494 29.700 0.009 0.000 0.740 72 E HN 0.640 9.001 8.360 0.002 0.000 0.454 73 G N -1.451 107.360 108.800 0.019 0.000 2.469 73 G HA2 -0.351 3.623 3.960 0.025 0.000 0.220 73 G HA3 -0.351 3.620 3.960 0.020 0.000 0.220 73 G C 1.434 176.353 174.900 0.032 0.000 1.136 73 G CA 2.125 47.239 45.100 0.024 0.000 0.759 73 G HN -0.321 7.966 8.290 0.014 0.011 0.562 74 E N 1.626 121.845 120.200 0.032 0.000 2.028 74 E HA -0.157 4.222 4.350 0.048 0.000 0.190 74 E C 2.747 179.381 176.600 0.057 0.000 0.984 74 E CA 2.784 59.209 56.400 0.043 0.000 0.800 74 E CB -0.225 29.496 29.700 0.034 0.000 0.758 74 E HN -0.694 7.556 8.360 0.025 0.125 0.448 75 V N -0.966 118.976 119.914 0.047 0.000 2.287 75 V HA -0.403 3.760 4.120 0.071 0.000 0.248 75 V C 2.655 178.792 176.094 0.072 0.000 1.053 75 V CA 4.102 66.436 62.300 0.057 0.000 1.027 75 V CB -0.483 31.359 31.823 0.032 0.000 0.646 75 V HN -0.437 7.773 8.190 0.033 0.000 0.447 76 I N -4.928 115.677 120.570 0.058 0.000 2.394 76 I HA -0.354 3.854 4.170 0.065 0.000 0.251 76 I C 1.399 177.557 176.117 0.069 0.000 1.136 76 I CA 3.102 64.438 61.300 0.060 0.000 1.425 76 I CB -0.917 37.111 38.000 0.047 0.000 1.079 76 I HN 0.479 8.717 8.210 0.047 0.000 0.425 77 S N 0.645 116.385 115.700 0.066 0.000 2.474 77 S HA -0.218 4.289 4.470 0.062 0.000 0.235 77 S C 1.319 175.979 174.600 0.100 0.000 0.997 77 S CA 3.573 61.815 58.200 0.070 0.000 0.949 77 S CB -0.231 63.004 63.200 0.057 0.000 0.766 77 S HN -0.602 7.659 8.310 0.059 0.085 0.517 78 L N -2.759 118.536 121.223 0.120 0.000 2.446 78 L HA 0.029 4.474 4.340 0.175 0.000 0.219 78 L C 0.470 177.386 176.870 0.077 0.000 1.116 78 L CA 0.521 55.455 54.840 0.158 0.000 0.844 78 L CB 0.318 42.515 42.059 0.230 0.000 0.970 78 L HN -0.522 7.629 8.230 0.107 0.143 0.457 79 G N -4.025 104.819 108.800 0.073 0.000 2.921 79 G HA2 0.086 3.888 3.960 -0.264 0.000 0.213 79 G HA3 0.086 4.059 3.960 0.020 0.000 0.213 79 G C 0.784 175.823 174.900 0.232 0.000 1.143 79 G CA 0.048 45.164 45.100 0.027 0.000 0.764 79 G HN -0.958 7.263 8.290 0.094 0.126 0.542 80 L N 2.455 123.787 121.223 0.180 0.000 2.046 80 L HA -0.091 4.308 4.340 0.099 0.000 0.208 80 L C -0.743 176.165 176.870 0.064 0.000 1.077 80 L CA 4.169 59.076 54.840 0.112 0.000 0.747 80 L CB -1.750 40.343 42.059 0.058 0.000 0.896 80 L HN 0.008 8.319 8.230 0.134 0.000 0.432 81 P HA -0.163 4.095 4.420 -0.270 0.000 0.229 81 P C -0.302 176.601 177.300 -0.662 0.000 1.150 81 P CA 1.731 64.593 63.100 -0.397 0.000 0.765 81 P CB -0.500 30.832 31.700 -0.613 0.000 0.783 82 F N -5.695 114.158 119.950 -0.162 0.000 2.500 82 F HA 0.155 4.578 4.527 -0.174 0.000 0.285 82 F C 0.905 176.655 175.800 -0.083 0.000 1.088 82 F CA 1.213 59.119 58.000 -0.157 0.000 1.432 82 F CB 1.182 40.060 39.000 -0.203 0.000 1.131 82 F HN -0.571 7.769 8.300 0.221 0.093 0.582 83 G N -2.460 106.396 108.800 0.093 0.000 2.861 83 G HA2 0.024 3.995 3.960 0.018 0.000 0.140 83 G HA3 0.024 4.026 3.960 0.070 0.000 0.140 83 G C -0.752 174.171 174.900 0.039 0.000 1.440 83 G CA 0.912 46.042 45.100 0.051 0.000 0.907 83 G HN -0.771 7.598 8.290 0.131 0.000 0.686 84 K N 0.194 120.628 120.400 0.057 0.000 2.613 84 K HA 0.177 4.519 4.320 0.037 0.000 0.209 84 K C -0.100 176.534 176.600 0.056 0.000 1.556 84 K CA -1.128 55.187 56.287 0.046 0.000 1.017 84 K CB 3.077 35.597 32.500 0.034 0.000 1.291 84 K HN -0.168 8.127 8.250 0.075 0.000 0.629 85 V N -1.545 118.410 119.914 0.069 0.000 4.665 85 V HA -0.351 3.878 4.120 0.070 -0.067 0.459 85 V C 0.184 176.313 176.094 0.057 0.000 0.691 85 V CA 0.278 62.617 62.300 0.065 0.000 1.763 85 V CB -1.401 30.461 31.823 0.064 0.000 2.086 85 V HN -0.458 7.780 8.190 0.081 0.000 0.494 86 T N 5.683 120.273 114.554 0.059 0.000 2.759 86 T HA -0.229 4.148 4.350 0.045 0.000 0.269 86 T C 0.067 174.799 174.700 0.054 0.000 1.042 86 T CA 2.531 64.663 62.100 0.054 0.000 1.140 86 T CB 0.276 69.178 68.868 0.057 0.000 0.864 86 T HN 0.258 8.498 8.240 0.066 0.040 0.455 87 N N -2.992 115.748 118.700 0.066 0.000 3.179 87 N HA 0.126 4.897 4.740 0.051 0.000 0.250 87 N C -2.224 173.333 175.510 0.078 0.000 1.507 87 N CA -1.034 52.055 53.050 0.065 0.000 0.883 87 N CB 1.804 40.330 38.487 0.065 0.000 1.435 87 N HN 0.052 8.364 8.380 0.074 0.112 0.532 88 L N -4.006 117.259 121.223 0.070 0.000 2.322 88 L HA 0.493 4.990 4.340 0.131 -0.079 0.252 88 L C -2.633 174.272 176.870 0.058 0.000 1.055 88 L CA -1.704 53.187 54.840 0.085 0.000 0.849 88 L CB 4.195 46.291 42.059 0.062 0.000 1.446 88 L HN -0.160 8.101 8.230 0.052 0.000 0.416 89 L N -2.388 118.867 121.223 0.053 0.000 2.415 89 L HA 0.554 4.859 4.340 -0.058 0.000 0.256 89 L C -2.228 174.609 176.870 -0.054 0.000 1.010 89 L CA -0.557 54.251 54.840 -0.053 0.000 0.826 89 L CB 3.991 45.928 42.059 -0.204 0.000 1.405 89 L HN 0.414 8.708 8.230 0.107 0.000 0.410 90 M N 2.820 122.369 119.600 -0.086 0.000 2.053 90 M HA 0.252 4.805 4.480 -0.061 -0.109 0.297 90 M C -0.244 176.002 176.300 -0.090 0.000 0.921 90 M CA -1.118 54.139 55.300 -0.071 0.000 0.918 90 M CB 1.206 33.778 32.600 -0.048 0.000 1.499 90 M HN 0.269 8.499 8.290 -0.100 0.000 0.422 91 L N 5.803 126.972 121.223 -0.091 0.000 2.803 91 L HA 0.109 4.404 4.340 -0.075 0.000 0.241 91 L C 0.143 176.983 176.870 -0.050 0.000 1.404 91 L CA -1.583 53.216 54.840 -0.069 0.000 1.211 91 L CB -3.850 38.185 42.059 -0.040 0.000 1.585 91 L HN 0.735 8.816 8.230 -0.083 0.099 0.430 92 K N 2.423 122.794 120.400 -0.049 0.000 2.209 92 K HA -0.256 4.036 4.320 -0.047 0.000 0.204 92 K C 2.344 178.923 176.600 -0.035 0.000 1.048 92 K CA 3.365 59.626 56.287 -0.042 0.000 0.940 92 K CB -0.128 32.349 32.500 -0.038 0.000 0.729 92 K HN -0.421 7.711 8.250 -0.055 0.085 0.451 93 G N -2.282 106.500 108.800 -0.031 0.000 2.559 93 G HA2 -0.171 3.775 3.960 -0.023 0.000 0.216 93 G HA3 -0.171 3.776 3.960 -0.021 0.000 0.216 93 G C 0.527 175.414 174.900 -0.021 0.000 1.126 93 G CA 1.462 46.547 45.100 -0.024 0.000 0.778 93 G HN 0.418 8.667 8.290 -0.033 0.022 0.543 94 K N -1.340 119.046 120.400 -0.022 0.000 2.374 94 K HA 0.175 4.484 4.320 -0.017 0.000 0.202 94 K C -1.280 175.299 176.600 -0.035 0.000 1.040 94 K CA -1.056 55.219 56.287 -0.019 0.000 1.085 94 K CB 0.548 33.049 32.500 0.002 0.000 0.873 94 K HN -0.398 7.672 8.250 -0.026 0.165 0.539 95 N N -1.587 117.086 118.700 -0.045 0.000 2.714 95 N HA -0.406 4.298 4.740 -0.059 0.000 0.253 95 N C -1.813 173.648 175.510 -0.082 0.000 1.024 95 N CA 1.358 54.371 53.050 -0.063 0.000 0.726 95 N CB -1.899 36.547 38.487 -0.068 0.000 0.908 95 N HN -0.236 7.931 8.380 -0.040 0.188 0.542 96 Q N -4.503 115.248 119.800 -0.083 0.000 2.528 96 Q HA 0.642 4.992 4.340 -0.172 -0.113 0.289 96 Q C -1.660 174.259 176.000 -0.135 0.000 1.091 96 Q CA -1.378 54.340 55.803 -0.140 0.000 0.797 96 Q CB 5.342 34.009 28.738 -0.118 0.000 1.466 96 Q HN -0.700 7.531 8.270 -0.065 0.000 0.436 97 A N -2.316 120.392 122.820 -0.187 0.000 2.602 97 A HA 0.507 4.904 4.320 -0.026 -0.092 0.290 97 A C -2.541 175.130 177.584 0.145 0.000 1.114 97 A CA -0.786 51.224 52.037 -0.045 0.000 0.683 97 A CB 3.646 22.618 19.000 -0.046 0.000 1.281 97 A HN 0.751 8.678 8.150 -0.372 0.000 0.416 98 F N -1.840 118.070 119.950 -0.068 0.000 2.523 98 F HA 0.972 5.686 4.527 0.041 -0.163 0.329 98 F C -0.504 175.298 175.800 0.003 0.000 1.061 98 F CA -3.440 54.566 58.000 0.010 0.000 0.967 98 F CB 4.583 43.620 39.000 0.061 0.000 1.218 98 F HN 0.416 8.730 8.300 0.210 0.112 0.480 99 I N 1.482 122.155 120.570 0.173 0.000 2.503 99 I HA 0.312 4.668 4.170 0.127 -0.110 0.282 99 I C -2.621 173.557 176.117 0.103 0.000 1.059 99 I CA -1.121 60.247 61.300 0.113 0.000 1.081 99 I CB 3.149 41.188 38.000 0.065 0.000 1.210 99 I HN 1.033 9.200 8.210 0.111 0.109 0.450 100 E N 10.637 130.912 120.200 0.126 0.000 2.216 100 E HA 0.587 5.194 4.350 0.125 -0.181 0.279 100 E C -1.887 174.771 176.600 0.097 0.000 0.997 100 E CA -1.873 54.601 56.400 0.122 0.000 0.817 100 E CB 2.888 32.673 29.700 0.142 0.000 1.096 100 E HN 0.597 8.921 8.360 0.128 0.113 0.393 101 M N 6.398 126.058 119.600 0.099 0.000 2.572 101 M HA 0.440 5.050 4.480 0.078 -0.083 0.299 101 M C -1.627 174.723 176.300 0.083 0.000 1.205 101 M CA -1.968 53.385 55.300 0.088 0.000 0.876 101 M CB 3.849 36.500 32.600 0.086 0.000 1.728 101 M HN 0.564 8.811 8.290 0.115 0.112 0.458 102 N N 3.777 122.519 118.700 0.071 0.000 2.459 102 N HA -0.193 4.580 4.740 0.055 0.000 0.181 102 N C -1.312 174.232 175.510 0.057 0.000 1.046 102 N CA 1.480 54.565 53.050 0.058 0.000 0.904 102 N CB 0.456 38.972 38.487 0.048 0.000 0.964 102 N HN 0.385 8.807 8.380 0.070 0.000 0.444 103 T N -4.581 110.014 114.554 0.069 0.000 2.933 103 T HA 0.052 4.435 4.350 0.055 0.000 0.305 103 T C -0.326 174.427 174.700 0.088 0.000 1.092 103 T CA -1.960 60.179 62.100 0.066 0.000 1.008 103 T CB 2.131 71.032 68.868 0.054 0.000 1.102 103 T HN -0.950 7.284 8.240 0.080 0.055 0.469 104 E N 4.711 124.957 120.200 0.078 0.000 2.110 104 E HA -0.368 4.055 4.350 0.121 0.000 0.193 104 E C 1.677 178.351 176.600 0.122 0.000 0.988 104 E CA 3.770 60.226 56.400 0.093 0.000 0.804 104 E CB -0.086 29.641 29.700 0.045 0.000 0.745 104 E HN 0.639 9.033 8.360 0.058 0.000 0.458 105 E N -0.971 119.285 120.200 0.093 0.000 2.107 105 E HA -0.186 4.228 4.350 0.106 0.000 0.191 105 E C 2.174 178.841 176.600 0.111 0.000 0.982 105 E CA 2.217 58.673 56.400 0.094 0.000 0.809 105 E CB -0.648 29.088 29.700 0.061 0.000 0.756 105 E HN -0.451 7.952 8.360 0.072 0.000 0.459 106 A N 0.429 123.312 122.820 0.106 0.000 1.873 106 A HA -0.272 4.217 4.320 0.134 -0.089 0.218 106 A C 2.001 179.671 177.584 0.144 0.000 1.193 106 A CA 3.177 55.291 52.037 0.128 0.000 0.629 106 A CB -0.586 18.482 19.000 0.114 0.000 0.826 106 A HN 0.385 8.589 8.150 0.090 0.000 0.447 107 A N -2.497 120.410 122.820 0.145 0.000 1.930 107 A HA -0.411 3.924 4.320 0.024 0.000 0.217 107 A C 1.442 179.110 177.584 0.139 0.000 1.175 107 A CA 3.142 55.255 52.037 0.127 0.000 0.627 107 A CB -0.590 18.556 19.000 0.244 0.000 0.815 107 A HN -0.173 8.068 8.150 0.152 0.000 0.443 108 N N -1.300 117.586 118.700 0.309 0.000 2.069 108 N HA -0.326 4.693 4.740 0.464 0.000 0.191 108 N C 2.113 177.714 175.510 0.152 0.000 1.031 108 N CA 3.730 56.964 53.050 0.307 0.000 0.852 108 N CB 0.065 38.706 38.487 0.256 0.000 1.018 108 N HN 0.059 8.508 8.380 0.292 0.106 0.423 109 T N 1.948 116.587 114.554 0.143 0.000 2.915 109 T HA -0.252 4.186 4.350 0.145 0.000 0.269 109 T C 1.922 176.721 174.700 0.165 0.000 1.071 109 T CA 3.739 65.934 62.100 0.160 0.000 1.132 109 T CB -0.232 68.734 68.868 0.163 0.000 0.878 109 T HN 0.110 8.333 8.240 0.150 0.108 0.479 110 M N 2.586 122.205 119.600 0.032 0.000 2.123 110 M HA -0.386 3.682 4.480 -0.687 0.000 0.263 110 M C 1.746 177.930 176.300 -0.194 0.000 1.069 110 M CA 4.393 59.489 55.300 -0.339 0.000 1.133 110 M CB 0.051 32.400 32.600 -0.419 0.000 1.356 110 M HN 0.211 8.313 8.290 0.054 0.220 0.415 111 V N -0.419 119.409 119.914 -0.143 0.000 2.358 111 V HA -0.484 3.654 4.120 0.031 0.000 0.246 111 V C 1.525 177.621 176.094 0.003 0.000 1.047 111 V CA 3.866 66.092 62.300 -0.124 0.000 1.035 111 V CB -0.372 31.133 31.823 -0.530 0.000 0.658 111 V HN 0.452 8.521 8.190 -0.202 0.000 0.452 112 N N 0.054 118.774 118.700 0.033 0.000 2.142 112 N HA -0.342 4.426 4.740 0.048 0.000 0.186 112 N C 2.159 177.721 175.510 0.086 0.000 1.023 112 N CA 3.698 56.789 53.050 0.068 0.000 0.852 112 N CB 0.188 38.728 38.487 0.089 0.000 0.998 112 N HN -0.363 8.033 8.380 0.026 0.000 0.424 113 Y N 1.477 121.768 120.300 -0.015 0.000 2.139 113 Y HA -0.489 4.077 4.550 0.026 0.000 0.282 113 Y C 1.174 177.061 175.900 -0.023 0.000 1.179 113 Y CA 4.158 62.238 58.100 -0.033 0.000 1.161 113 Y CB -0.104 38.324 38.460 -0.052 0.000 0.970 113 Y HN 0.391 8.688 8.280 0.220 0.116 0.511 114 Y N -6.007 114.219 120.300 -0.123 0.000 2.544 114 Y HA -0.040 4.283 4.550 -0.378 0.000 0.286 114 Y C 1.673 177.469 175.900 -0.173 0.000 1.141 114 Y CA 1.542 59.516 58.100 -0.211 0.000 1.299 114 Y CB -0.614 37.784 38.460 -0.103 0.000 1.030 114 Y HN -0.448 7.781 8.280 0.158 0.146 0.543 115 T N -2.226 112.345 114.554 0.028 0.000 3.081 115 T HA -0.061 4.272 4.350 -0.029 0.000 0.255 115 T C 0.132 174.805 174.700 -0.045 0.000 1.113 115 T CA 2.288 64.379 62.100 -0.016 0.000 1.082 115 T CB 0.035 68.902 68.868 -0.002 0.000 0.939 115 T HN -0.489 7.591 8.240 0.041 0.184 0.506 116 S N 0.117 115.769 115.700 -0.080 0.000 2.438 116 S HA 0.064 4.500 4.470 -0.058 0.000 0.220 116 S C 1.659 176.176 174.600 -0.140 0.000 1.045 116 S CA 2.008 60.150 58.200 -0.096 0.000 0.940 116 S CB 0.798 63.943 63.200 -0.091 0.000 0.863 116 S HN -0.657 7.419 8.310 -0.095 0.177 0.539 117 V N 1.455 121.209 119.914 -0.267 0.000 2.548 117 V HA -0.114 3.876 4.120 -0.216 0.000 0.249 117 V C -0.329 175.686 176.094 -0.132 0.000 1.055 117 V CA 1.076 63.203 62.300 -0.288 0.000 1.065 117 V CB 0.161 31.580 31.823 -0.674 0.000 0.681 117 V HN 0.171 8.020 8.190 -0.387 0.109 0.462 118 T N 2.733 117.229 114.554 -0.097 0.000 2.153 118 T HA -0.190 4.141 4.350 -0.031 0.000 0.179 118 T C -0.918 173.775 174.700 -0.011 0.000 1.064 118 T CA 1.296 63.369 62.100 -0.045 0.000 1.637 118 T CB -0.653 68.188 68.868 -0.044 0.000 0.966 118 T HN -0.097 8.005 8.240 -0.121 0.065 0.412 119 P HA -0.017 4.442 4.420 0.065 0.000 0.245 119 P C -1.002 176.326 177.300 0.047 0.000 1.212 119 P CA -0.244 62.899 63.100 0.071 0.000 0.774 119 P CB 0.798 32.599 31.700 0.168 0.000 0.999 120 V N -5.256 114.674 119.914 0.026 0.000 3.683 120 V HA -0.356 3.938 4.120 0.025 -0.159 0.493 120 V C -0.306 175.802 176.094 0.022 0.000 0.682 120 V CA 0.429 62.743 62.300 0.024 0.000 2.008 120 V CB -1.547 30.288 31.823 0.021 0.000 2.427 120 V HN -0.521 7.570 8.190 0.017 0.109 0.505 121 L N 9.840 131.075 121.223 0.020 0.000 2.415 121 L HA 0.010 4.352 4.340 0.003 0.000 0.269 121 L C 0.462 177.336 176.870 0.007 0.000 1.244 121 L CA -0.127 54.717 54.840 0.007 0.000 1.113 121 L CB -1.065 40.992 42.059 -0.003 0.000 1.352 121 L HN 0.403 8.651 8.230 0.030 0.000 0.433 122 R N 3.349 123.854 120.500 0.009 0.000 4.015 122 R HA -0.375 3.972 4.340 0.012 0.000 0.390 122 R C -0.877 175.429 176.300 0.010 0.000 1.153 122 R CA 1.706 57.812 56.100 0.009 0.000 1.451 122 R CB -2.428 27.874 30.300 0.004 0.000 2.004 122 R HN 0.485 8.721 8.270 0.012 0.041 0.568 123 G N -2.788 106.019 108.800 0.013 0.000 4.694 123 G HA2 -0.040 3.929 3.960 0.014 0.000 0.218 123 G HA3 -0.040 3.927 3.960 0.011 0.000 0.218 123 G C -1.695 173.218 174.900 0.022 0.000 0.652 123 G CA 0.165 45.273 45.100 0.014 0.000 0.904 123 G HN 0.048 8.198 8.290 0.013 0.147 0.667 124 Q N -0.578 119.241 119.800 0.031 0.000 2.456 124 Q HA 0.462 4.834 4.340 0.053 0.000 0.284 124 Q C -2.854 173.190 176.000 0.075 0.000 1.061 124 Q CA -3.428 52.409 55.803 0.057 0.000 0.799 124 Q CB 2.356 31.133 28.738 0.065 0.000 1.445 124 Q HN -0.689 7.598 8.270 0.028 0.000 0.411 125 P HA -0.137 4.307 4.420 0.040 0.000 0.271 125 P C -1.627 175.792 177.300 0.198 0.000 1.233 125 P CA 0.201 63.355 63.100 0.089 0.000 0.795 125 P CB 0.331 32.038 31.700 0.011 0.000 0.936 126 I N -2.337 118.311 120.570 0.131 0.000 2.530 126 I HA 0.171 4.503 4.170 0.270 0.000 0.297 126 I C -1.084 175.128 176.117 0.158 0.000 1.011 126 I CA -0.736 60.660 61.300 0.159 0.000 1.107 126 I CB 2.258 40.242 38.000 -0.026 0.000 1.285 126 I HN -0.083 8.147 8.210 0.033 0.000 0.436 127 Y N 4.746 124.984 120.300 -0.103 0.000 2.587 127 Y HA 0.251 4.768 4.550 -0.055 0.000 0.328 127 Y C -1.975 173.884 175.900 -0.067 0.000 0.980 127 Y CA -1.630 56.432 58.100 -0.064 0.000 1.272 127 Y CB 0.180 38.624 38.460 -0.026 0.000 1.094 127 Y HN 0.353 8.803 8.280 0.282 0.000 0.503 128 I N 3.119 123.697 120.570 0.013 0.000 2.646 128 I HA 0.807 5.194 4.170 0.016 -0.208 0.299 128 I C -1.027 175.085 176.117 -0.008 0.000 1.036 128 I CA -1.918 59.364 61.300 -0.030 0.000 1.074 128 I CB 3.634 41.538 38.000 -0.160 0.000 1.258 128 I HN 0.281 8.465 8.210 -0.042 0.000 0.430 129 Q N 2.547 122.351 119.800 0.006 0.000 2.534 129 Q HA 0.320 4.646 4.340 -0.023 0.000 0.290 129 Q C -1.296 174.694 176.000 -0.017 0.000 0.991 129 Q CA -1.904 53.896 55.803 -0.005 0.000 0.783 129 Q CB 4.904 33.651 28.738 0.015 0.000 1.470 129 Q HN 0.308 8.598 8.270 0.032 0.000 0.406 130 F N -0.346 119.588 119.950 -0.027 0.000 2.626 130 F HA -0.192 4.307 4.527 -0.046 0.000 0.354 130 F C 0.780 176.510 175.800 -0.117 0.000 1.168 130 F CA 2.000 59.968 58.000 -0.055 0.000 1.368 130 F CB 0.563 39.539 39.000 -0.040 0.000 1.092 130 F HN 0.271 8.685 8.300 0.190 0.000 0.612 131 S N 0.941 116.696 115.700 0.092 0.000 2.603 131 S HA -0.001 4.335 4.470 -0.224 0.000 0.268 131 S C 0.605 175.122 174.600 -0.139 0.000 1.317 131 S CA -0.270 57.844 58.200 -0.144 0.000 1.012 131 S CB 1.691 64.710 63.200 -0.302 0.000 0.926 131 S HN 0.416 8.769 8.310 0.227 0.093 0.539 132 N N 1.415 119.963 118.700 -0.254 0.000 2.520 132 N HA -0.132 4.473 4.740 -0.225 0.000 0.185 132 N C -0.275 174.996 175.510 -0.397 0.000 1.068 132 N CA 1.248 54.095 53.050 -0.339 0.000 0.911 132 N CB 0.270 38.494 38.487 -0.438 0.000 0.961 132 N HN 0.258 8.461 8.380 -0.294 0.000 0.446 133 H N -0.601 118.455 119.070 -0.024 0.000 2.858 133 H HA 0.345 4.917 4.556 0.027 0.000 0.318 133 H C -1.541 173.789 175.328 0.004 0.000 1.419 133 H CA -1.057 55.005 56.048 0.023 0.000 1.373 133 H CB 2.403 32.232 29.762 0.112 0.000 1.915 133 H HN -0.349 7.810 8.280 -0.097 0.064 0.704 134 K N -0.553 119.956 120.400 0.182 0.000 2.375 134 K HA 0.222 4.596 4.320 0.090 0.000 0.249 134 K C -0.977 175.692 176.600 0.114 0.000 0.942 134 K CA -0.720 55.631 56.287 0.105 0.000 0.806 134 K CB 2.436 34.968 32.500 0.053 0.000 1.227 134 K HN 0.069 8.462 8.250 0.237 0.000 0.430 135 E N -1.213 119.047 120.200 0.100 0.000 3.702 135 E HA -0.438 4.142 4.350 0.093 -0.174 0.159 135 E C -1.222 175.439 176.600 0.102 0.000 1.963 135 E CA 0.101 56.555 56.400 0.091 0.000 0.824 135 E CB -1.219 28.519 29.700 0.063 0.000 1.065 135 E HN 0.469 8.886 8.360 0.095 0.000 0.346 136 L N 3.216 124.523 121.223 0.139 0.000 2.490 136 L HA -0.064 4.367 4.340 0.152 0.000 0.274 136 L C -1.027 175.885 176.870 0.070 0.000 1.201 136 L CA 1.371 56.300 54.840 0.147 0.000 0.869 136 L CB 0.637 42.836 42.059 0.234 0.000 1.123 136 L HN -0.084 8.594 8.230 0.147 -0.361 0.484 137 K N 4.868 125.285 120.400 0.027 0.000 2.426 137 K HA 0.446 4.775 4.320 0.015 0.000 0.251 137 K C -1.653 174.932 176.600 -0.024 0.000 0.941 137 K CA -0.849 55.441 56.287 0.004 0.000 0.808 137 K CB 1.735 34.235 32.500 -0.000 0.000 1.265 137 K HN 0.117 8.373 8.250 0.011 0.000 0.432 138 T N -2.288 112.254 114.554 -0.021 0.000 3.275 138 T HA 0.019 4.336 4.350 -0.056 0.000 0.298 138 T C -0.296 174.387 174.700 -0.028 0.000 0.988 138 T CA -0.295 61.785 62.100 -0.034 0.000 0.936 138 T CB 0.036 68.889 68.868 -0.026 0.000 1.159 138 T HN 0.060 8.295 8.240 -0.008 0.000 0.519 139 D N 2.147 122.533 120.400 -0.022 0.000 2.378 139 D HA -0.006 4.626 4.640 -0.014 0.000 0.238 139 D C 0.260 176.547 176.300 -0.022 0.000 1.180 139 D CA 0.733 54.722 54.000 -0.018 0.000 0.895 139 D CB 0.817 41.609 40.800 -0.013 0.000 1.192 139 D HN -0.439 7.919 8.370 -0.021 0.000 0.438 140 S N 1.902 117.591 115.700 -0.017 0.000 2.596 140 S HA 0.046 4.503 4.470 -0.021 0.000 0.260 140 S C -0.043 174.547 174.600 -0.017 0.000 1.336 140 S CA 0.442 58.631 58.200 -0.018 0.000 0.993 140 S CB 1.092 64.284 63.200 -0.013 0.000 0.923 140 S HN 0.047 8.349 8.310 -0.014 0.000 0.567 141 S N 1.743 117.433 115.700 -0.017 0.000 2.600 141 S HA 0.130 4.590 4.470 -0.017 0.000 0.265 141 S C -0.232 174.362 174.600 -0.011 0.000 1.325 141 S CA -1.208 56.983 58.200 -0.015 0.000 1.002 141 S CB -0.112 63.079 63.200 -0.015 0.000 0.921 141 S HN -0.058 8.242 8.310 -0.017 0.000 0.554 142 P HA -0.141 4.275 4.420 -0.007 0.000 0.219 142 P C 0.216 177.512 177.300 -0.007 0.000 1.146 142 P CA 1.356 64.451 63.100 -0.007 0.000 0.808 142 P CB 0.133 31.829 31.700 -0.006 0.000 0.779 143 N N -3.553 115.143 118.700 -0.007 0.000 2.120 143 N HA -0.285 4.451 4.740 -0.006 0.000 0.188 143 N C 1.881 177.387 175.510 -0.006 0.000 1.024 143 N CA 2.625 55.671 53.050 -0.007 0.000 0.852 143 N CB -0.217 38.266 38.487 -0.007 0.000 1.003 143 N HN 0.029 8.367 8.380 -0.008 0.037 0.424 144 Q N 0.613 120.409 119.800 -0.007 0.000 2.135 144 Q HA -0.223 4.113 4.340 -0.006 0.000 0.204 144 Q C 1.063 177.060 176.000 -0.005 0.000 0.981 144 Q CA 2.561 58.360 55.803 -0.006 0.000 0.856 144 Q CB -0.137 28.596 28.738 -0.008 0.000 0.902 144 Q HN -0.072 8.193 8.270 -0.008 0.000 0.425 145 A N -3.302 119.515 122.820 -0.005 0.000 2.172 145 A HA -0.105 4.213 4.320 -0.004 0.000 0.216 145 A C -0.136 177.446 177.584 -0.003 0.000 1.154 145 A CA 0.762 52.797 52.037 -0.004 0.000 0.701 145 A CB 0.281 19.279 19.000 -0.004 0.000 0.789 145 A HN 0.099 8.229 8.150 -0.006 0.017 0.465 146 R N 0.000 120.498 120.500 -0.004 0.000 2.786 146 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 146 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 146 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 146 R HN 0.000 8.078 8.270 -0.004 0.190 0.535