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 1c3z_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETPREKLKQH SDAcKAESGV SEESLNKVRN REEVDDPKLK EHAFcILKRA DATA SEQUENCE GFIDASGEFQ LDHIKTKFKE NSEHPEKVDD LVAKcAVKKD TPQHSSADFF DATA SEQUENCE KcVHDNRS 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 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1 E C 0.000 176.600 176.600 0.000 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 0.000 0.000 0.812 2 T N 2.960 117.514 114.554 0.000 0.000 1.586 2 T HA -0.140 4.210 4.350 0.000 0.000 0.639 2 T C -0.831 173.870 174.700 0.001 0.000 0.947 2 T CA -0.228 61.872 62.100 0.000 0.000 3.397 2 T CB -0.310 68.558 68.868 -0.000 0.000 1.950 2 T HN 0.055 8.295 8.240 0.000 0.000 0.385 3 P HA -0.104 4.317 4.420 0.002 0.000 0.218 3 P C 0.931 178.232 177.300 0.001 0.000 1.152 3 P CA 0.890 63.991 63.100 0.002 0.000 0.826 3 P CB 0.697 32.399 31.700 0.002 0.000 0.790 4 R N -2.413 118.088 120.500 0.001 0.000 1.200 4 R HA -0.335 4.005 4.340 0.000 0.000 0.019 4 R C 1.177 177.477 176.300 0.001 0.000 0.961 4 R CA 2.438 58.538 56.100 0.001 0.000 1.980 4 R CB -1.647 28.653 30.300 0.000 0.000 0.141 4 R HN 0.240 8.511 8.270 0.001 0.000 0.730 5 E N 1.066 121.267 120.200 0.001 0.000 2.085 5 E HA -0.243 4.108 4.350 0.001 0.000 0.194 5 E C -0.506 176.096 176.600 0.003 0.000 0.994 5 E CA 0.690 57.091 56.400 0.002 0.000 0.801 5 E CB 0.125 29.826 29.700 0.002 0.000 0.743 5 E HN 0.042 8.350 8.360 0.001 0.053 0.453 6 K N -1.632 118.771 120.400 0.005 0.000 3.585 6 K HA -0.216 4.108 4.320 0.007 0.000 0.275 6 K C -1.770 174.837 176.600 0.011 0.000 1.026 6 K CA -0.141 56.150 56.287 0.007 0.000 0.800 6 K CB -1.035 31.469 32.500 0.007 0.000 1.401 6 K HN -0.141 8.111 8.250 0.004 0.000 0.453 7 L N 0.556 121.786 121.223 0.011 0.000 2.565 7 L HA -0.101 4.248 4.340 0.014 0.000 0.275 7 L C 0.212 177.097 176.870 0.024 0.000 1.137 7 L CA 1.056 55.905 54.840 0.015 0.000 0.915 7 L CB -0.206 41.861 42.059 0.013 0.000 1.232 7 L HN 0.146 8.381 8.230 0.009 0.000 0.473 8 K N 4.678 125.100 120.400 0.036 0.000 2.063 8 K HA -0.048 4.297 4.320 0.041 0.000 0.204 8 K C -0.836 175.810 176.600 0.077 0.000 1.039 8 K CA 0.240 56.562 56.287 0.057 0.000 0.957 8 K CB 0.500 33.052 32.500 0.086 0.000 0.764 8 K HN 0.367 8.637 8.250 0.033 0.000 0.447 9 Q N -3.187 116.668 119.800 0.093 0.000 2.541 9 Q HA -0.226 4.163 4.340 0.081 0.000 0.257 9 Q C 0.447 176.554 176.000 0.179 0.000 1.359 9 Q CA 0.162 56.027 55.803 0.103 0.000 0.725 9 Q CB -0.095 28.682 28.738 0.065 0.000 0.833 9 Q HN 0.118 8.432 8.270 0.075 0.000 0.310 10 H N 2.131 121.209 119.070 0.013 0.000 2.421 10 H HA -0.206 4.339 4.556 -0.017 0.000 0.298 10 H C 0.046 175.374 175.328 -0.000 0.000 1.087 10 H CA 2.003 58.049 56.048 -0.003 0.000 1.330 10 H CB 0.317 30.074 29.762 -0.009 0.000 1.388 10 H HN 0.413 8.836 8.280 0.239 0.000 0.526 11 S N -2.355 113.450 115.700 0.175 0.000 2.384 11 S HA 0.192 4.712 4.470 0.084 0.000 0.227 11 S C -0.723 173.935 174.600 0.097 0.000 1.257 11 S CA -0.848 57.433 58.200 0.135 0.000 1.249 11 S CB 0.399 63.749 63.200 0.250 0.000 1.018 11 S HN -0.251 8.150 8.310 0.193 0.024 0.478 12 D N 2.467 122.909 120.400 0.069 0.000 2.117 12 D HA -0.264 4.405 4.640 0.049 0.000 0.197 12 D C 0.456 176.781 176.300 0.041 0.000 0.987 12 D CA 2.893 56.922 54.000 0.049 0.000 0.829 12 D CB -0.420 40.402 40.800 0.036 0.000 0.961 12 D HN -0.363 8.046 8.370 0.066 0.000 0.460 13 A N -1.531 121.313 122.820 0.039 0.000 2.044 13 A HA 0.106 4.446 4.320 0.033 0.000 0.213 13 A C 2.017 179.633 177.584 0.052 0.000 1.169 13 A CA 1.378 53.438 52.037 0.038 0.000 0.724 13 A CB 0.235 19.252 19.000 0.029 0.000 0.840 13 A HN 0.228 8.400 8.150 0.036 0.000 0.463 14 c N -2.037 116.605 118.600 0.070 0.000 2.456 14 c HA -0.225 4.401 4.570 0.092 0.000 0.279 14 c C 1.107 175.254 174.090 0.096 0.000 1.427 14 c CA 2.160 58.549 56.329 0.100 0.000 1.778 14 c CB -2.219 40.376 42.510 0.142 0.000 1.842 14 c HN 0.236 8.429 8.230 0.066 0.076 0.531 15 K N -0.445 119.999 120.400 0.073 0.000 2.288 15 K HA -0.263 4.077 4.320 0.034 0.000 0.201 15 K C 1.745 178.361 176.600 0.028 0.000 1.048 15 K CA 2.333 58.645 56.287 0.042 0.000 0.956 15 K CB -0.337 32.182 32.500 0.032 0.000 0.746 15 K HN -0.188 8.059 8.250 0.071 0.046 0.461 16 A N -2.682 120.157 122.820 0.033 0.000 2.084 16 A HA -0.167 4.164 4.320 0.019 0.000 0.221 16 A C 0.707 178.304 177.584 0.022 0.000 1.161 16 A CA 2.355 54.407 52.037 0.025 0.000 0.653 16 A CB -0.218 18.799 19.000 0.028 0.000 0.802 16 A HN -0.463 7.569 8.150 0.041 0.143 0.457 17 E N -5.319 114.898 120.200 0.029 0.000 3.151 17 E HA 0.026 4.385 4.350 0.014 0.000 0.246 17 E C 0.250 176.865 176.600 0.025 0.000 1.150 17 E CA 0.277 56.691 56.400 0.024 0.000 1.806 17 E CB 1.686 31.403 29.700 0.029 0.000 2.295 17 E HN -0.453 7.891 8.360 0.039 0.040 1.000 18 S N 3.387 119.117 115.700 0.051 0.000 4.085 18 S HA 0.007 4.505 4.470 0.046 0.000 0.189 18 S C -0.430 174.187 174.600 0.029 0.000 1.392 18 S CA 0.045 58.285 58.200 0.067 0.000 0.972 18 S CB -0.850 62.431 63.200 0.135 0.000 1.482 18 S HN -0.297 8.051 8.310 0.063 0.000 0.446 19 G N -0.174 108.604 108.800 -0.036 0.000 4.294 19 G HA2 0.145 4.015 3.960 -0.151 0.000 0.301 19 G HA3 0.145 4.063 3.960 -0.071 0.000 0.301 19 G C -1.365 173.433 174.900 -0.171 0.000 1.321 19 G CA -0.841 44.193 45.100 -0.110 0.000 1.190 19 G HN -0.077 8.132 8.290 -0.021 0.069 0.600 20 V N 1.254 121.038 119.914 -0.216 0.000 2.452 20 V HA -0.174 3.880 4.120 -0.110 0.000 0.286 20 V C -0.480 175.475 176.094 -0.231 0.000 0.995 20 V CA 0.693 62.885 62.300 -0.181 0.000 1.116 20 V CB 0.412 32.161 31.823 -0.123 0.000 0.954 20 V HN -0.059 7.931 8.190 -0.205 0.077 0.473 21 S N 9.000 124.615 115.700 -0.142 0.000 2.633 21 S HA 0.091 4.474 4.470 -0.145 0.000 0.257 21 S C -0.015 174.527 174.600 -0.097 0.000 1.265 21 S CA -0.862 57.267 58.200 -0.119 0.000 0.980 21 S CB 0.816 63.970 63.200 -0.077 0.000 1.017 21 S HN -0.179 8.068 8.310 -0.106 0.000 0.577 22 E N 0.473 120.629 120.200 -0.072 0.000 2.467 22 E HA -0.089 4.226 4.350 -0.059 0.000 0.321 22 E C -1.175 175.402 176.600 -0.039 0.000 1.388 22 E CA 0.854 57.222 56.400 -0.053 0.000 1.508 22 E CB -1.492 28.183 29.700 -0.041 0.000 1.250 22 E HN 0.409 8.728 8.360 -0.068 0.000 0.500 23 E N 1.343 121.519 120.200 -0.041 0.000 3.249 23 E HA 0.079 4.415 4.350 -0.023 0.000 0.184 23 E C 1.002 177.589 176.600 -0.023 0.000 1.163 23 E CA 0.890 57.273 56.400 -0.028 0.000 1.353 23 E CB 1.486 31.169 29.700 -0.029 0.000 1.466 23 E HN 0.143 8.406 8.360 -0.051 0.067 0.502 24 S N 1.360 117.045 115.700 -0.026 0.000 2.406 24 S HA -0.240 4.223 4.470 -0.012 0.000 0.228 24 S C 1.743 176.331 174.600 -0.019 0.000 1.020 24 S CA 3.163 61.353 58.200 -0.017 0.000 0.965 24 S CB 0.015 63.206 63.200 -0.015 0.000 0.798 24 S HN -0.025 8.265 8.310 -0.033 0.000 0.488 25 L N -0.175 121.030 121.223 -0.030 0.000 2.046 25 L HA -0.408 3.909 4.340 -0.038 0.000 0.208 25 L C 2.036 178.882 176.870 -0.040 0.000 1.077 25 L CA 3.442 58.257 54.840 -0.042 0.000 0.747 25 L CB -0.268 41.757 42.059 -0.058 0.000 0.896 25 L HN -0.454 7.737 8.230 -0.037 0.017 0.432 26 N N -1.736 116.948 118.700 -0.027 0.000 2.166 26 N HA -0.274 4.459 4.740 -0.011 0.000 0.186 26 N C 2.140 177.649 175.510 -0.001 0.000 1.019 26 N CA 2.735 55.778 53.050 -0.012 0.000 0.856 26 N CB -0.520 37.962 38.487 -0.008 0.000 0.993 26 N HN -0.041 8.322 8.380 -0.029 0.000 0.426 27 K N -0.814 119.585 120.400 -0.003 0.000 2.209 27 K HA -0.249 4.078 4.320 0.010 0.000 0.204 27 K C 2.081 178.689 176.600 0.013 0.000 1.048 27 K CA 2.700 58.991 56.287 0.006 0.000 0.940 27 K CB -0.174 32.328 32.500 0.003 0.000 0.729 27 K HN -0.665 7.472 8.250 -0.009 0.108 0.451 28 V N -1.198 118.718 119.914 0.003 0.000 2.594 28 V HA -0.419 3.714 4.120 0.022 0.000 0.253 28 V C 0.809 176.926 176.094 0.038 0.000 1.069 28 V CA 2.806 65.110 62.300 0.007 0.000 1.082 28 V CB -0.265 31.535 31.823 -0.037 0.000 0.680 28 V HN -0.583 7.452 8.190 -0.010 0.149 0.469 29 R N -4.455 116.069 120.500 0.040 0.000 2.127 29 R HA -0.249 4.180 4.340 0.149 0.000 0.238 29 R C 0.528 176.879 176.300 0.085 0.000 1.134 29 R CA 1.532 57.685 56.100 0.090 0.000 0.975 29 R CB 0.021 30.366 30.300 0.075 0.000 0.865 29 R HN -0.508 7.625 8.270 0.019 0.149 0.447 30 N N -1.213 117.521 118.700 0.057 0.000 2.443 30 N HA 0.046 4.818 4.740 0.053 0.000 0.293 30 N C -0.186 175.350 175.510 0.045 0.000 1.159 30 N CA -1.032 52.047 53.050 0.048 0.000 0.904 30 N CB 1.915 40.422 38.487 0.034 0.000 1.214 30 N HN -0.341 7.928 8.380 0.045 0.138 0.513 31 R N 2.108 122.631 120.500 0.039 0.000 4.154 31 R HA -0.039 4.508 4.340 0.039 -0.183 0.186 31 R C -0.349 175.965 176.300 0.024 0.000 1.750 31 R CA 0.955 57.075 56.100 0.033 0.000 1.431 31 R CB -2.076 28.240 30.300 0.026 0.000 1.383 31 R HN 0.486 8.777 8.270 0.036 0.000 0.788 32 E N 0.142 120.357 120.200 0.024 0.000 2.364 32 E HA 0.045 4.404 4.350 0.015 0.000 0.203 32 E C -0.838 175.772 176.600 0.017 0.000 0.888 32 E CA 0.104 56.515 56.400 0.018 0.000 0.989 32 E CB 1.195 30.904 29.700 0.016 0.000 0.985 32 E HN 0.037 8.352 8.360 0.029 0.062 0.499 33 E N -1.647 118.565 120.200 0.021 0.000 6.993 33 E HA -0.332 4.033 4.350 0.025 0.000 0.276 33 E C -2.277 174.331 176.600 0.015 0.000 1.113 33 E CA 0.527 56.939 56.400 0.020 0.000 1.400 33 E CB -0.078 29.633 29.700 0.018 0.000 0.936 33 E HN -0.106 8.269 8.360 0.025 0.000 0.285 34 V N 3.819 123.741 119.914 0.014 0.000 2.487 34 V HA 0.177 4.301 4.120 0.007 0.000 0.298 34 V C -1.341 174.758 176.094 0.008 0.000 1.028 34 V CA -1.498 60.807 62.300 0.009 0.000 0.860 34 V CB 2.275 34.101 31.823 0.005 0.000 0.991 34 V HN -0.096 8.104 8.190 0.018 0.000 0.427 35 D N 8.810 129.212 120.400 0.004 0.000 2.295 35 D HA 0.128 4.767 4.640 -0.001 0.000 0.248 35 D C -1.621 174.675 176.300 -0.007 0.000 1.154 35 D CA 0.161 54.161 54.000 -0.001 0.000 0.857 35 D CB 0.862 41.663 40.800 0.000 0.000 1.117 35 D HN 0.191 8.563 8.370 0.004 0.000 0.468 36 D N 1.871 122.263 120.400 -0.013 0.000 2.717 36 D HA 0.260 4.892 4.640 -0.013 0.000 0.223 36 D C -1.283 175.005 176.300 -0.020 0.000 1.240 36 D CA -1.880 52.112 54.000 -0.013 0.000 0.801 36 D CB 3.302 44.098 40.800 -0.007 0.000 1.556 36 D HN -0.313 8.047 8.370 -0.017 0.000 0.462 37 P HA -0.061 4.333 4.420 -0.042 0.000 0.214 37 P C 0.840 178.145 177.300 0.009 0.000 1.162 37 P CA 1.846 64.935 63.100 -0.018 0.000 0.871 37 P CB 0.534 32.228 31.700 -0.011 0.000 0.783 38 K N -2.083 118.327 120.400 0.016 0.000 2.152 38 K HA -0.341 4.013 4.320 0.057 0.000 0.206 38 K C 2.538 179.180 176.600 0.070 0.000 1.048 38 K CA 3.290 59.599 56.287 0.037 0.000 0.933 38 K CB -1.028 31.473 32.500 0.002 0.000 0.721 38 K HN 0.316 8.569 8.250 0.005 0.000 0.447 39 L N -0.264 120.985 121.223 0.043 0.000 1.961 39 L HA -0.380 4.004 4.340 0.073 0.000 0.210 39 L C 1.464 178.393 176.870 0.098 0.000 1.072 39 L CA 3.494 58.371 54.840 0.062 0.000 0.749 39 L CB -0.293 41.783 42.059 0.029 0.000 0.889 39 L HN -0.083 8.134 8.230 0.019 0.024 0.432 40 K N -2.099 118.332 120.400 0.052 0.000 2.097 40 K HA -0.404 3.968 4.320 0.086 0.000 0.206 40 K C 2.558 179.222 176.600 0.106 0.000 1.049 40 K CA 3.393 59.709 56.287 0.048 0.000 0.933 40 K CB -0.263 32.187 32.500 -0.083 0.000 0.717 40 K HN -0.774 7.485 8.250 0.016 0.000 0.442 41 E N -1.888 118.373 120.200 0.101 0.000 2.031 41 E HA -0.347 4.100 4.350 0.161 0.000 0.193 41 E C 2.022 178.755 176.600 0.221 0.000 0.994 41 E CA 2.932 59.424 56.400 0.154 0.000 0.800 41 E CB -0.252 29.518 29.700 0.117 0.000 0.752 41 E HN 0.308 8.589 8.360 0.066 0.119 0.447 42 H N 0.546 119.672 119.070 0.093 0.000 2.387 42 H HA -0.312 4.289 4.556 0.076 0.000 0.299 42 H C 1.826 177.223 175.328 0.115 0.000 1.099 42 H CA 2.949 59.044 56.048 0.079 0.000 1.315 42 H CB 0.512 30.293 29.762 0.031 0.000 1.380 42 H HN 0.200 8.504 8.280 0.251 0.127 0.513 43 A N -1.441 121.446 122.820 0.112 0.000 1.865 43 A HA -0.348 3.999 4.320 0.046 0.000 0.217 43 A C 1.776 179.496 177.584 0.227 0.000 1.191 43 A CA 3.018 55.149 52.037 0.156 0.000 0.623 43 A CB -1.066 18.114 19.000 0.300 0.000 0.826 43 A HN -0.380 7.877 8.150 0.195 0.010 0.444 44 F N -2.380 117.637 119.950 0.112 0.000 2.202 44 F HA -0.383 4.253 4.527 0.181 0.000 0.301 44 F C 0.967 176.808 175.800 0.067 0.000 1.082 44 F CA 3.304 61.377 58.000 0.123 0.000 1.313 44 F CB -0.396 38.669 39.000 0.108 0.000 1.024 44 F HN -0.522 8.006 8.300 0.380 0.000 0.495 45 c N -3.881 114.674 118.600 -0.076 0.000 2.432 45 c HA -0.180 4.227 4.570 -0.271 0.000 0.280 45 c C 1.455 175.411 174.090 -0.223 0.000 1.353 45 c CA 1.746 57.957 56.329 -0.197 0.000 1.766 45 c CB -1.783 40.665 42.510 -0.103 0.000 1.924 45 c HN 0.165 8.294 8.230 0.055 0.134 0.509 46 I N -1.443 119.029 120.570 -0.164 0.000 2.703 46 I HA -0.054 4.069 4.170 -0.079 0.000 0.259 46 I C 1.861 177.993 176.117 0.024 0.000 1.151 46 I CA -0.240 61.027 61.300 -0.054 0.000 1.470 46 I CB -1.191 36.819 38.000 0.016 0.000 1.112 46 I HN -0.267 7.705 8.210 -0.139 0.154 0.437 47 L N 1.382 122.649 121.223 0.073 0.000 2.017 47 L HA -0.412 4.105 4.340 0.296 0.000 0.208 47 L C 1.944 178.810 176.870 -0.007 0.000 1.073 47 L CA 3.964 58.898 54.840 0.157 0.000 0.745 47 L CB -1.261 40.974 42.059 0.292 0.000 0.894 47 L HN 0.250 8.444 8.230 0.075 0.082 0.432 48 K N -2.655 117.580 120.400 -0.275 0.000 2.211 48 K HA -0.257 4.123 4.320 -0.196 -0.177 0.203 48 K C 2.741 179.215 176.600 -0.210 0.000 1.050 48 K CA 2.713 58.819 56.287 -0.302 0.000 0.945 48 K CB -0.155 32.029 32.500 -0.527 0.000 0.732 48 K HN -0.417 7.565 8.250 -0.448 0.000 0.451 49 R N -2.721 117.642 120.500 -0.228 0.000 2.140 49 R HA -0.102 4.084 4.340 -0.257 0.000 0.213 49 R C 2.020 178.185 176.300 -0.225 0.000 1.059 49 R CA 1.171 57.101 56.100 -0.283 0.000 1.000 49 R CB -0.197 29.802 30.300 -0.503 0.000 0.910 49 R HN -0.605 7.397 8.270 -0.226 0.132 0.455 50 A N -3.206 119.541 122.820 -0.122 0.000 2.019 50 A HA -0.154 4.119 4.320 -0.078 0.000 0.219 50 A C 0.280 177.693 177.584 -0.285 0.000 1.164 50 A CA 1.453 53.430 52.037 -0.101 0.000 0.644 50 A CB 0.075 19.148 19.000 0.123 0.000 0.805 50 A HN 0.266 8.179 8.150 -0.072 0.194 0.449 51 G N -4.758 103.902 108.800 -0.233 0.000 2.167 51 G HA2 -0.243 3.622 3.960 -0.158 0.000 0.194 51 G HA3 -0.243 3.550 3.960 -0.279 0.000 0.194 51 G C -0.604 174.110 174.900 -0.310 0.000 1.027 51 G CA -0.140 44.809 45.100 -0.253 0.000 0.717 51 G HN -0.662 7.519 8.290 -0.138 0.025 0.501 52 F N -1.599 118.340 119.950 -0.019 0.000 2.389 52 F HA 0.158 4.684 4.527 -0.001 0.000 0.275 52 F C 0.211 176.004 175.800 -0.012 0.000 1.009 52 F CA 1.381 59.369 58.000 -0.021 0.000 1.187 52 F CB 1.432 40.389 39.000 -0.071 0.000 1.139 52 F HN -0.746 7.572 8.300 0.030 0.000 0.613 53 I N -0.469 120.260 120.570 0.265 0.000 2.532 53 I HA 0.061 4.499 4.170 0.202 -0.147 0.292 53 I C -1.076 175.118 176.117 0.128 0.000 1.014 53 I CA -0.915 60.522 61.300 0.230 0.000 1.340 53 I CB 2.105 40.345 38.000 0.400 0.000 1.422 53 I HN -0.636 7.753 8.210 0.298 0.000 0.528 54 D N 6.835 127.299 120.400 0.105 0.000 2.388 54 D HA 0.168 4.820 4.640 0.020 0.000 0.254 54 D C 0.978 177.342 176.300 0.106 0.000 1.111 54 D CA -1.292 52.741 54.000 0.055 0.000 0.993 54 D CB 1.519 42.327 40.800 0.012 0.000 1.118 54 D HN -0.413 8.022 8.370 0.108 0.000 0.502 55 A N -0.361 122.496 122.820 0.062 0.000 2.139 55 A HA -0.242 4.145 4.320 0.111 0.000 0.221 55 A C 0.173 177.833 177.584 0.127 0.000 1.159 55 A CA 1.998 54.089 52.037 0.090 0.000 0.662 55 A CB -0.663 18.361 19.000 0.041 0.000 0.796 55 A HN 0.458 8.623 8.150 0.025 0.000 0.463 56 S N -2.814 112.940 115.700 0.089 0.000 2.478 56 S HA -0.042 4.465 4.470 0.061 0.000 0.222 56 S C 0.350 174.995 174.600 0.075 0.000 1.008 56 S CA 0.367 58.605 58.200 0.062 0.000 0.928 56 S CB 0.825 64.034 63.200 0.015 0.000 0.781 56 S HN -0.665 7.796 8.310 0.065 -0.113 0.518 57 G N -0.311 108.563 108.800 0.123 0.000 2.141 57 G HA2 -0.194 3.910 3.960 0.241 0.000 0.164 57 G HA3 -0.194 3.800 3.960 0.058 0.000 0.164 57 G C -1.425 173.505 174.900 0.050 0.000 1.009 57 G CA -0.320 44.854 45.100 0.123 0.000 0.677 57 G HN -0.319 7.939 8.290 0.144 0.119 0.508 58 E N 1.737 121.924 120.200 -0.023 0.000 2.129 58 E HA 0.100 4.205 4.350 -0.408 0.000 0.283 58 E C -0.341 176.161 176.600 -0.163 0.000 1.080 58 E CA -1.864 54.397 56.400 -0.232 0.000 0.867 58 E CB 0.703 30.267 29.700 -0.227 0.000 1.056 58 E HN -0.345 8.411 8.360 0.014 -0.388 0.404 59 F N 5.534 125.553 119.950 0.116 0.000 2.529 59 F HA -0.084 4.561 4.527 0.198 0.000 0.365 59 F C -0.706 175.154 175.800 0.099 0.000 1.102 59 F CA -0.823 57.269 58.000 0.153 0.000 1.271 59 F CB 0.306 39.418 39.000 0.187 0.000 1.120 59 F HN 0.059 7.877 8.300 -0.804 0.000 0.579 60 Q N 3.624 123.606 119.800 0.303 0.000 2.700 60 Q HA 0.319 4.765 4.340 0.176 0.000 0.249 60 Q C -0.691 175.437 176.000 0.213 0.000 1.033 60 Q CA -1.224 54.694 55.803 0.193 0.000 0.804 60 Q CB 0.065 28.837 28.738 0.057 0.000 1.164 60 Q HN 0.436 8.885 8.270 0.299 0.000 0.500 61 L N 0.736 122.104 121.223 0.242 0.000 2.217 61 L HA -0.281 4.094 4.340 0.060 0.000 0.211 61 L C 1.082 178.048 176.870 0.159 0.000 1.107 61 L CA 2.659 57.586 54.840 0.146 0.000 0.783 61 L CB -0.222 41.913 42.059 0.125 0.000 0.919 61 L HN 0.105 8.543 8.230 0.347 0.000 0.442 62 D N -2.931 117.587 120.400 0.197 0.000 2.221 62 D HA -0.343 4.395 4.640 0.163 0.000 0.204 62 D C 1.426 177.918 176.300 0.319 0.000 0.982 62 D CA 4.347 58.478 54.000 0.220 0.000 0.857 62 D CB -0.487 40.444 40.800 0.218 0.000 0.934 62 D HN 0.394 8.854 8.370 0.194 0.027 0.475 63 H N -1.664 117.503 119.070 0.163 0.000 2.465 63 H HA -0.016 4.635 4.556 0.157 0.000 0.289 63 H C 2.243 177.781 175.328 0.350 0.000 1.022 63 H CA 1.759 57.946 56.048 0.231 0.000 1.340 63 H CB 1.108 31.026 29.762 0.262 0.000 1.437 63 H HN -0.833 7.668 8.280 0.411 0.026 0.539 64 I N 0.093 120.857 120.570 0.324 0.000 2.193 64 I HA -0.531 3.599 4.170 -0.065 0.000 0.240 64 I C 1.111 177.310 176.117 0.137 0.000 1.084 64 I CA 4.190 65.485 61.300 -0.008 0.000 1.365 64 I CB 0.069 37.827 38.000 -0.403 0.000 1.064 64 I HN -0.564 7.715 8.210 0.270 0.093 0.410 65 K N -1.193 119.274 120.400 0.111 0.000 2.063 65 K HA -0.357 4.029 4.320 0.111 0.000 0.208 65 K C 2.310 178.990 176.600 0.134 0.000 1.048 65 K CA 3.647 60.002 56.287 0.113 0.000 0.928 65 K CB -0.701 31.843 32.500 0.074 0.000 0.713 65 K HN 0.504 8.699 8.250 0.094 0.111 0.442 66 T N 1.623 116.246 114.554 0.117 0.000 2.788 66 T HA -0.331 4.054 4.350 0.059 0.000 0.268 66 T C 1.839 176.578 174.700 0.066 0.000 1.044 66 T CA 4.757 66.900 62.100 0.071 0.000 1.139 66 T CB -0.575 68.309 68.868 0.026 0.000 0.867 66 T HN -0.532 7.787 8.240 0.132 0.000 0.454 67 K N 1.150 121.611 120.400 0.102 0.000 2.002 67 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 67 K C 2.027 178.604 176.600 -0.038 0.000 1.048 67 K CA 2.527 58.836 56.287 0.037 0.000 0.930 67 K CB -0.469 32.099 32.500 0.113 0.000 0.714 67 K HN -0.833 7.412 8.250 0.161 0.101 0.438 68 F N -2.255 117.697 119.950 0.003 0.000 2.269 68 F HA -0.335 4.185 4.527 -0.012 0.000 0.301 68 F C 1.280 177.075 175.800 -0.008 0.000 1.082 68 F CA 3.746 61.737 58.000 -0.016 0.000 1.360 68 F CB -0.002 38.971 39.000 -0.044 0.000 1.041 68 F HN -0.431 8.046 8.300 0.296 0.000 0.512 69 K N -2.148 118.349 120.400 0.162 0.000 1.975 69 K HA -0.216 4.165 4.320 0.101 0.000 0.210 69 K C 0.783 177.410 176.600 0.045 0.000 1.041 69 K CA 1.571 57.914 56.287 0.093 0.000 0.942 69 K CB 0.313 32.855 32.500 0.070 0.000 0.729 69 K HN -0.286 7.945 8.250 0.166 0.118 0.439 70 E N -0.133 120.080 120.200 0.022 0.000 2.480 70 E HA -0.243 4.105 4.350 -0.002 0.000 0.258 70 E C -1.210 175.380 176.600 -0.017 0.000 0.984 70 E CA 0.375 56.773 56.400 -0.004 0.000 0.930 70 E CB -0.492 29.198 29.700 -0.016 0.000 0.936 70 E HN -0.436 7.941 8.360 0.028 0.000 0.466 71 N N 2.064 120.753 118.700 -0.019 0.000 2.422 71 N HA -0.328 4.395 4.740 -0.028 0.000 0.289 71 N C -2.294 173.201 175.510 -0.025 0.000 1.385 71 N CA 0.807 53.840 53.050 -0.027 0.000 0.639 71 N CB -0.383 38.083 38.487 -0.035 0.000 0.914 71 N HN 0.147 8.517 8.380 -0.015 0.000 0.516 72 S N 0.634 116.320 115.700 -0.023 0.000 2.611 72 S HA 0.292 4.759 4.470 -0.006 0.000 0.268 72 S C -0.794 173.768 174.600 -0.064 0.000 1.156 72 S CA -0.623 57.571 58.200 -0.011 0.000 0.817 72 S CB 1.170 64.395 63.200 0.041 0.000 1.122 72 S HN -0.545 7.745 8.310 -0.032 0.000 0.466 73 E N 1.495 121.653 120.200 -0.069 0.000 2.112 73 E HA -0.078 4.110 4.350 -0.270 0.000 0.190 73 E C -0.702 175.514 176.600 -0.640 0.000 0.979 73 E CA 1.346 57.594 56.400 -0.255 0.000 0.814 73 E CB 0.588 30.247 29.700 -0.070 0.000 0.762 73 E HN 0.403 8.766 8.360 0.005 0.000 0.460 74 H N -3.319 115.768 119.070 0.028 0.000 2.695 74 H HA 0.458 5.025 4.556 0.018 0.000 0.222 74 H C -2.616 172.728 175.328 0.027 0.000 1.412 74 H CA -2.539 53.522 56.048 0.022 0.000 1.347 74 H CB 0.551 30.322 29.762 0.014 0.000 1.858 74 H HN -0.597 7.722 8.280 0.064 0.000 0.519 75 P HA 0.031 4.510 4.420 0.099 0.000 0.275 75 P C -0.783 176.556 177.300 0.064 0.000 1.276 75 P CA 0.570 63.717 63.100 0.078 0.000 0.782 75 P CB -0.492 31.241 31.700 0.055 0.000 0.851 76 E N 0.689 120.924 120.200 0.058 0.000 1.637 76 E HA -0.042 4.328 4.350 0.034 0.000 0.219 76 E C 0.049 176.661 176.600 0.020 0.000 1.053 76 E CA 0.605 57.028 56.400 0.039 0.000 1.275 76 E CB 0.448 30.175 29.700 0.044 0.000 4.322 76 E HN -0.051 8.345 8.360 0.060 0.000 0.847 77 K N 0.198 120.606 120.400 0.014 0.000 2.356 77 K HA 0.072 4.383 4.320 -0.015 0.000 0.195 77 K C 0.995 177.570 176.600 -0.041 0.000 1.037 77 K CA 1.675 57.953 56.287 -0.014 0.000 1.014 77 K CB 0.843 33.330 32.500 -0.022 0.000 0.815 77 K HN -0.459 7.809 8.250 0.031 0.000 0.507 78 V N -1.662 118.228 119.914 -0.040 0.000 2.261 78 V HA -0.573 3.441 4.120 -0.176 0.000 0.246 78 V C 0.929 176.976 176.094 -0.079 0.000 1.047 78 V CA 5.593 67.832 62.300 -0.103 0.000 1.015 78 V CB -0.562 31.222 31.823 -0.065 0.000 0.642 78 V HN 0.127 8.278 8.190 -0.004 0.037 0.446 79 D N -2.133 118.253 120.400 -0.023 0.000 2.133 79 D HA -0.397 4.242 4.640 -0.002 0.000 0.192 79 D C 1.607 177.891 176.300 -0.026 0.000 1.001 79 D CA 2.885 56.879 54.000 -0.010 0.000 0.844 79 D CB -1.119 39.688 40.800 0.011 0.000 0.944 79 D HN 0.217 8.587 8.370 -0.001 0.000 0.447 80 D N -0.334 120.047 120.400 -0.031 0.000 2.149 80 D HA -0.159 4.462 4.640 -0.031 0.000 0.201 80 D C 2.169 178.435 176.300 -0.057 0.000 0.972 80 D CA 2.527 56.505 54.000 -0.037 0.000 0.835 80 D CB 0.142 40.923 40.800 -0.032 0.000 0.966 80 D HN -0.261 8.091 8.370 -0.027 0.002 0.476 81 L N 0.610 121.788 121.223 -0.076 0.000 2.141 81 L HA -0.298 3.990 4.340 -0.087 0.000 0.209 81 L C 1.326 178.134 176.870 -0.103 0.000 1.094 81 L CA 2.650 57.431 54.840 -0.099 0.000 0.763 81 L CB 0.027 42.006 42.059 -0.134 0.000 0.908 81 L HN -0.066 8.032 8.230 -0.074 0.088 0.437 82 V N -0.678 119.180 119.914 -0.092 0.000 2.392 82 V HA -0.617 3.478 4.120 -0.041 0.000 0.249 82 V C 1.411 177.476 176.094 -0.049 0.000 1.059 82 V CA 4.648 66.916 62.300 -0.053 0.000 1.051 82 V CB -0.753 31.050 31.823 -0.033 0.000 0.658 82 V HN 0.668 8.586 8.190 -0.090 0.218 0.455 83 A N -1.109 121.670 122.820 -0.068 0.000 1.902 83 A HA -0.328 3.921 4.320 -0.118 0.000 0.217 83 A C 1.061 178.571 177.584 -0.123 0.000 1.181 83 A CA 3.120 55.099 52.037 -0.097 0.000 0.623 83 A CB -0.722 18.233 19.000 -0.075 0.000 0.818 83 A HN -0.451 7.652 8.150 -0.060 0.011 0.443 84 K N -3.710 116.627 120.400 -0.106 0.000 2.228 84 K HA -0.142 4.108 4.320 -0.116 0.000 0.202 84 K C 2.386 178.903 176.600 -0.139 0.000 1.051 84 K CA 2.399 58.618 56.287 -0.113 0.000 0.960 84 K CB 0.138 32.584 32.500 -0.090 0.000 0.743 84 K HN -0.674 7.521 8.250 -0.091 0.000 0.458 85 c N -3.748 114.768 118.600 -0.140 0.000 2.507 85 c HA -0.047 4.414 4.570 -0.180 0.000 0.280 85 c C 0.308 174.205 174.090 -0.322 0.000 1.345 85 c CA 0.263 56.482 56.329 -0.183 0.000 1.736 85 c CB 0.008 42.444 42.510 -0.124 0.000 2.060 85 c HN 0.011 7.988 8.230 -0.115 0.185 0.498 86 A N -0.154 122.530 122.820 -0.227 0.000 2.648 86 A HA 0.103 3.986 4.320 -0.729 0.000 0.269 86 A C -0.960 176.409 177.584 -0.357 0.000 1.392 86 A CA -0.646 51.216 52.037 -0.292 0.000 1.019 86 A CB -0.479 18.596 19.000 0.125 0.000 1.009 86 A HN 0.035 7.989 8.150 -0.119 0.125 0.565 87 V N -4.447 115.271 119.914 -0.327 0.000 2.493 87 V HA -0.203 3.738 4.120 -0.299 0.000 0.292 87 V C -0.383 175.539 176.094 -0.286 0.000 1.016 87 V CA 0.093 62.218 62.300 -0.291 0.000 1.097 87 V CB 0.617 32.305 31.823 -0.226 0.000 0.947 87 V HN -1.064 6.832 8.190 -0.314 0.105 0.479 88 K N 6.389 126.616 120.400 -0.288 0.000 2.395 88 K HA -0.104 4.185 4.320 -0.051 0.000 0.283 88 K C -0.262 176.283 176.600 -0.092 0.000 1.068 88 K CA 0.229 56.446 56.287 -0.117 0.000 1.039 88 K CB -0.728 31.800 32.500 0.046 0.000 0.924 88 K HN 0.027 8.067 8.250 -0.351 0.000 0.468 89 K N 4.161 124.499 120.400 -0.104 0.000 2.419 89 K HA 0.023 4.239 4.320 -0.173 0.000 0.246 89 K C -0.246 176.311 176.600 -0.073 0.000 1.037 89 K CA -0.782 55.410 56.287 -0.159 0.000 0.982 89 K CB 0.764 33.066 32.500 -0.330 0.000 1.283 89 K HN 0.059 8.263 8.250 -0.078 0.000 0.500 90 D N -3.442 116.912 120.400 -0.076 0.000 2.265 90 D HA -0.204 4.425 4.640 -0.018 0.000 0.208 90 D C -0.302 175.994 176.300 -0.007 0.000 0.977 90 D CA 1.694 55.679 54.000 -0.025 0.000 0.871 90 D CB 0.019 40.812 40.800 -0.012 0.000 0.925 90 D HN 0.280 8.574 8.370 -0.125 0.000 0.485 91 T N -5.369 109.182 114.554 -0.004 0.000 2.900 91 T HA 0.339 4.669 4.350 -0.033 0.000 0.303 91 T C -1.684 172.981 174.700 -0.059 0.000 1.142 91 T CA -3.245 58.840 62.100 -0.025 0.000 1.007 91 T CB 1.840 70.696 68.868 -0.019 0.000 1.156 91 T HN -0.797 7.391 8.240 -0.011 0.046 0.490 92 P HA 0.041 4.435 4.420 -0.044 0.000 0.217 92 P C 0.937 177.939 177.300 -0.497 0.000 1.154 92 P CA 2.016 64.971 63.100 -0.241 0.000 0.841 92 P CB 0.622 32.147 31.700 -0.292 0.000 0.788 93 Q N -5.015 114.284 119.800 -0.835 0.000 2.291 93 Q HA -0.370 3.289 4.340 -1.134 0.000 0.206 93 Q C 1.628 177.545 176.000 -0.139 0.000 0.976 93 Q CA 2.988 58.353 55.803 -0.729 0.000 0.875 93 Q CB -1.252 27.217 28.738 -0.449 0.000 0.927 93 Q HN 0.567 8.401 8.270 -0.727 0.000 0.450 94 H N 0.964 119.932 119.070 -0.170 0.000 2.284 94 H HA -0.249 4.276 4.556 -0.051 0.000 0.304 94 H C 2.254 177.530 175.328 -0.087 0.000 1.069 94 H CA 2.590 58.586 56.048 -0.088 0.000 1.327 94 H CB 0.624 30.334 29.762 -0.087 0.000 1.387 94 H HN -0.786 7.320 8.280 -0.042 0.149 0.498 95 S N -1.348 114.400 115.700 0.079 0.000 2.423 95 S HA -0.455 4.008 4.470 -0.223 -0.127 0.238 95 S C 2.123 176.608 174.600 -0.191 0.000 1.028 95 S CA 2.988 61.104 58.200 -0.140 0.000 1.000 95 S CB -0.227 62.894 63.200 -0.132 0.000 0.797 95 S HN -0.555 7.792 8.310 0.062 0.000 0.487 96 S N 2.419 118.204 115.700 0.143 0.000 2.359 96 S HA -0.361 4.538 4.470 0.714 0.000 0.223 96 S C 1.862 176.640 174.600 0.297 0.000 1.039 96 S CA 2.715 61.155 58.200 0.399 0.000 1.042 96 S CB -0.262 63.233 63.200 0.492 0.000 0.915 96 S HN -0.627 7.726 8.310 0.141 0.041 0.439 97 A N 1.430 124.363 122.820 0.188 0.000 1.978 97 A HA -0.265 4.201 4.320 0.243 0.000 0.220 97 A C 1.535 179.184 177.584 0.109 0.000 1.170 97 A CA 2.424 54.563 52.037 0.170 0.000 0.636 97 A CB -0.512 18.547 19.000 0.097 0.000 0.810 97 A HN -0.522 7.723 8.150 0.158 0.000 0.448 98 D N -2.212 118.163 120.400 -0.043 0.000 2.218 98 D HA -0.224 4.379 4.640 -0.063 0.000 0.204 98 D C 2.244 178.443 176.300 -0.168 0.000 0.976 98 D CA 3.670 57.570 54.000 -0.167 0.000 0.853 98 D CB -0.230 40.355 40.800 -0.360 0.000 0.939 98 D HN -0.541 7.679 8.370 -0.059 0.115 0.481 99 F N -0.676 119.290 119.950 0.027 0.000 2.163 99 F HA -0.205 4.236 4.527 -0.143 0.000 0.297 99 F C 1.119 176.859 175.800 -0.100 0.000 1.094 99 F CA 2.669 60.611 58.000 -0.096 0.000 1.290 99 F CB 0.423 39.330 39.000 -0.155 0.000 1.017 99 F HN -0.575 7.480 8.300 -0.170 0.144 0.483 100 F N -4.948 115.188 119.950 0.311 0.000 2.974 100 F HA -0.023 4.737 4.527 0.388 0.000 0.292 100 F C -1.178 174.675 175.800 0.088 0.000 1.209 100 F CA 0.211 58.346 58.000 0.225 0.000 1.366 100 F CB -1.343 37.733 39.000 0.127 0.000 1.033 100 F HN -0.852 7.704 8.300 0.427 0.000 0.516 101 K N -2.555 118.025 120.400 0.300 0.000 3.164 101 K HA 0.101 4.522 4.320 0.169 0.000 0.214 101 K C 0.339 177.037 176.600 0.164 0.000 1.957 101 K CA 0.882 57.283 56.287 0.190 0.000 1.446 101 K CB 1.239 33.806 32.500 0.112 0.000 2.272 101 K HN -0.883 7.437 8.250 0.281 0.099 0.592 102 c N 0.588 119.237 118.600 0.082 0.000 2.388 102 c HA -0.236 4.337 4.570 0.005 0.000 0.277 102 c C 1.624 175.715 174.090 0.001 0.000 1.210 102 c CA 3.354 59.689 56.329 0.010 0.000 1.743 102 c CB -1.358 41.116 42.510 -0.061 0.000 2.047 102 c HN 0.048 8.202 8.230 0.064 0.113 0.458 103 V N -4.116 115.782 119.914 -0.027 0.000 2.594 103 V HA -0.357 3.650 4.120 -0.189 0.000 0.253 103 V C 1.453 177.469 176.094 -0.130 0.000 1.069 103 V CA 3.238 65.442 62.300 -0.159 0.000 1.082 103 V CB -0.240 31.372 31.823 -0.352 0.000 0.680 103 V HN -0.369 7.823 8.190 0.003 0.000 0.469 104 H N -3.507 115.577 119.070 0.023 0.000 2.448 104 H HA -0.074 4.529 4.556 0.078 0.000 0.292 104 H C 0.593 175.945 175.328 0.041 0.000 1.035 104 H CA 2.938 59.027 56.048 0.068 0.000 1.349 104 H CB 0.105 29.941 29.762 0.123 0.000 1.425 104 H HN -0.134 8.179 8.280 0.286 0.138 0.539 105 D N -2.414 118.066 120.400 0.133 0.000 2.561 105 D HA 0.046 4.732 4.640 0.078 0.000 0.232 105 D C -1.438 174.876 176.300 0.022 0.000 1.198 105 D CA 0.045 54.087 54.000 0.072 0.000 0.826 105 D CB 0.194 41.030 40.800 0.060 0.000 0.992 105 D HN 0.015 8.264 8.370 0.136 0.203 0.490 106 N N 0.758 119.459 118.700 0.001 0.000 2.419 106 N HA -0.057 4.665 4.740 -0.029 0.000 0.264 106 N C -0.031 175.467 175.510 -0.020 0.000 1.031 106 N CA 0.001 53.035 53.050 -0.027 0.000 0.951 106 N CB 0.341 38.791 38.487 -0.061 0.000 1.101 106 N HN -0.656 7.628 8.380 0.005 0.099 0.488 107 R N 4.361 124.849 120.500 -0.021 0.000 2.623 107 R HA 0.028 4.362 4.340 -0.010 0.000 0.271 107 R C 0.622 176.905 176.300 -0.028 0.000 1.043 107 R CA 0.312 56.401 56.100 -0.019 0.000 1.083 107 R CB 0.280 30.569 30.300 -0.019 0.000 0.974 107 R HN 0.273 8.529 8.270 -0.023 0.000 0.436 108 S N 0.000 115.684 115.700 -0.026 0.000 2.498 108 S HA 0.000 4.441 4.470 -0.048 0.000 0.327 108 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 108 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 108 S HN 0.000 8.299 8.310 -0.018 0.000 0.517