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 1yuu_19_A DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 A N 0.674 123.494 122.820 -0.000 0.000 2.346 2 A HA 0.047 4.426 4.320 -0.001 -0.060 0.255 2 A C -0.870 176.713 177.584 -0.000 0.000 1.113 2 A CA -0.096 51.940 52.037 -0.001 0.000 0.798 2 A CB 0.449 19.448 19.000 -0.001 0.000 1.073 2 A HN 0.072 8.222 8.150 0.000 0.000 0.502 3 A N -2.006 120.814 122.820 -0.001 0.000 4.155 3 A HA -0.122 4.197 4.320 -0.002 0.000 0.215 3 A C -1.043 176.540 177.584 -0.002 0.000 1.193 3 A CA -0.183 51.853 52.037 -0.001 0.000 0.829 3 A CB -1.208 17.792 19.000 0.000 0.000 0.939 3 A HN 0.143 8.292 8.150 -0.002 0.000 0.477 4 E N 0.936 121.134 120.200 -0.003 0.000 2.414 4 E HA -0.017 4.331 4.350 -0.002 0.000 0.263 4 E C -1.324 175.275 176.600 -0.003 0.000 1.000 4 E CA -1.831 54.567 56.400 -0.003 0.000 0.914 4 E CB 0.397 30.094 29.700 -0.004 0.000 0.948 4 E HN -0.085 8.273 8.360 -0.003 0.000 0.444 5 P HA -0.000 4.419 4.420 -0.001 0.000 0.275 5 P C -0.991 176.308 177.300 -0.003 0.000 1.276 5 P CA -0.068 63.031 63.100 -0.002 0.000 0.782 5 P CB 0.210 31.909 31.700 -0.001 0.000 0.851 6 L N 4.588 125.809 121.223 -0.003 0.000 2.464 6 L HA -0.067 4.270 4.340 -0.005 0.000 0.264 6 L C 0.969 177.838 176.870 -0.002 0.000 1.199 6 L CA -0.274 54.564 54.840 -0.004 0.000 0.818 6 L CB 0.353 42.410 42.059 -0.005 0.000 1.102 6 L HN 0.045 8.274 8.230 -0.003 0.000 0.473 7 T N 0.895 115.448 114.554 -0.001 0.000 2.766 7 T HA -0.031 4.320 4.350 0.001 0.000 0.295 7 T C 0.745 175.447 174.700 0.004 0.000 1.024 7 T CA -0.250 61.851 62.100 0.001 0.000 1.018 7 T CB 2.180 71.048 68.868 -0.000 0.000 1.002 7 T HN 0.502 9.208 8.240 -0.003 -0.468 0.532 8 E N 4.369 124.572 120.200 0.006 0.000 2.058 8 E HA -0.341 4.014 4.350 0.009 0.000 0.194 8 E C 1.984 178.592 176.600 0.014 0.000 0.997 8 E CA 3.810 60.216 56.400 0.010 0.000 0.801 8 E CB -0.183 29.524 29.700 0.012 0.000 0.746 8 E HN 0.586 8.949 8.360 0.005 0.000 0.450 9 L N -1.512 119.719 121.223 0.014 0.000 1.970 9 L HA -0.282 4.075 4.340 0.029 0.000 0.212 9 L C 2.373 179.253 176.870 0.018 0.000 1.071 9 L CA 4.283 59.135 54.840 0.019 0.000 0.751 9 L CB -0.361 41.706 42.059 0.013 0.000 0.889 9 L HN 0.117 8.353 8.230 0.010 0.000 0.432 10 E N -1.705 118.500 120.200 0.008 0.000 2.048 10 E HA -0.452 3.901 4.350 0.005 0.000 0.202 10 E C 2.584 179.187 176.600 0.006 0.000 1.021 10 E CA 3.550 59.953 56.400 0.004 0.000 0.825 10 E CB -0.556 29.142 29.700 -0.003 0.000 0.756 10 E HN 0.052 8.415 8.360 0.005 0.000 0.454 11 E N -0.855 119.348 120.200 0.004 0.000 2.049 11 E HA -0.349 3.999 4.350 -0.003 0.000 0.198 11 E C 2.540 179.141 176.600 0.003 0.000 1.007 11 E CA 2.939 59.340 56.400 0.002 0.000 0.809 11 E CB -0.319 29.382 29.700 0.003 0.000 0.749 11 E HN 0.227 8.590 8.360 0.004 0.000 0.450 12 S N -0.322 115.386 115.700 0.013 0.000 2.355 12 S HA -0.257 4.216 4.470 0.006 0.000 0.222 12 S C 2.326 176.940 174.600 0.024 0.000 1.031 12 S CA 3.640 61.851 58.200 0.019 0.000 0.993 12 S CB -0.083 63.138 63.200 0.035 0.000 0.859 12 S HN 0.284 8.493 8.310 0.016 0.111 0.453 13 I N -0.658 119.941 120.570 0.049 0.000 2.286 13 I HA -0.343 3.903 4.170 0.127 0.000 0.248 13 I C 1.569 177.700 176.117 0.025 0.000 1.115 13 I CA 3.079 64.428 61.300 0.082 0.000 1.392 13 I CB -0.906 37.159 38.000 0.108 0.000 1.065 13 I HN 0.245 8.481 8.210 0.043 0.000 0.418 14 E N 0.762 120.963 120.200 0.001 0.000 2.017 14 E HA -0.389 3.953 4.350 -0.014 0.000 0.193 14 E C 2.387 178.945 176.600 -0.069 0.000 0.997 14 E CA 3.284 59.670 56.400 -0.024 0.000 0.804 14 E CB -0.615 29.074 29.700 -0.018 0.000 0.757 14 E HN 0.308 8.567 8.360 0.008 0.106 0.448 15 T N 1.621 116.138 114.554 -0.062 0.000 2.737 15 T HA -0.322 3.993 4.350 -0.059 0.000 0.269 15 T C 1.992 176.589 174.700 -0.171 0.000 1.040 15 T CA 4.520 66.573 62.100 -0.078 0.000 1.142 15 T CB -0.121 68.721 68.868 -0.042 0.000 0.861 15 T HN 0.128 8.239 8.240 -0.034 0.108 0.456 16 V N -0.593 119.163 119.914 -0.262 0.000 2.323 16 V HA -0.344 3.482 4.120 -0.489 0.000 0.244 16 V C 1.216 176.567 176.094 -1.239 0.000 1.041 16 V CA 4.043 65.962 62.300 -0.635 0.000 1.025 16 V CB -0.365 31.181 31.823 -0.460 0.000 0.656 16 V HN -0.219 7.857 8.190 -0.166 0.015 0.451 17 V N 2.127 121.606 119.914 -0.725 0.000 2.252 17 V HA -0.531 3.364 4.120 -0.374 0.000 0.249 17 V C 2.200 178.236 176.094 -0.097 0.000 1.056 17 V CA 4.649 66.759 62.300 -0.316 0.000 1.022 17 V CB -1.267 30.614 31.823 0.096 0.000 0.641 17 V HN 0.456 8.261 8.190 -0.363 0.168 0.445 18 T N -0.403 114.110 114.554 -0.068 0.000 2.746 18 T HA -0.323 4.137 4.350 0.183 0.000 0.267 18 T C 2.380 177.126 174.700 0.076 0.000 1.039 18 T CA 4.776 66.914 62.100 0.063 0.000 1.142 18 T CB -0.360 68.529 68.868 0.036 0.000 0.866 18 T HN 0.589 8.658 8.240 -0.106 0.107 0.444 19 T N 4.886 119.404 114.554 -0.059 0.000 2.635 19 T HA -0.350 4.038 4.350 0.062 0.000 0.267 19 T C 2.018 176.809 174.700 0.151 0.000 1.040 19 T CA 5.344 67.447 62.100 0.005 0.000 1.156 19 T CB -0.303 68.521 68.868 -0.074 0.000 0.863 19 T HN -0.548 7.509 8.240 -0.183 0.072 0.430 20 F N 0.978 120.953 119.950 0.042 0.000 2.046 20 F HA -0.299 4.102 4.527 -0.210 0.000 0.297 20 F C 2.297 178.104 175.800 0.013 0.000 1.123 20 F CA 0.948 58.901 58.000 -0.079 0.000 1.199 20 F CB -1.914 37.016 39.000 -0.117 0.000 0.972 20 F HN 0.349 8.484 8.300 -0.275 0.000 0.474 21 F N -0.574 119.493 119.950 0.195 0.000 2.146 21 F HA -0.348 4.273 4.527 0.157 0.000 0.298 21 F C 1.762 177.640 175.800 0.131 0.000 1.096 21 F CA 3.228 61.330 58.000 0.170 0.000 1.275 21 F CB 0.669 39.796 39.000 0.212 0.000 1.008 21 F HN 0.437 8.912 8.300 0.476 0.111 0.480 22 T N -0.017 114.671 114.554 0.224 0.000 2.622 22 T HA -0.485 3.890 4.350 0.041 0.000 0.266 22 T C 2.373 177.128 174.700 0.092 0.000 1.047 22 T CA 3.907 66.077 62.100 0.117 0.000 1.159 22 T CB -0.541 68.423 68.868 0.160 0.000 0.863 22 T HN 0.311 8.634 8.240 0.316 0.107 0.422 23 F N 3.604 123.543 119.950 -0.020 0.000 2.120 23 F HA -0.430 4.076 4.527 -0.035 0.000 0.300 23 F C 1.384 177.118 175.800 -0.111 0.000 1.095 23 F CA 3.530 61.502 58.000 -0.046 0.000 1.249 23 F CB -0.224 38.769 39.000 -0.012 0.000 0.995 23 F HN -0.271 8.230 8.300 0.335 0.000 0.480 24 A N -2.496 120.345 122.820 0.035 0.000 2.131 24 A HA -0.280 4.084 4.320 -0.080 -0.092 0.220 24 A C 1.843 179.321 177.584 -0.178 0.000 1.158 24 A CA 2.491 54.460 52.037 -0.113 0.000 0.665 24 A CB -0.945 17.950 19.000 -0.175 0.000 0.795 24 A HN 0.537 8.526 8.150 0.071 0.204 0.460 25 R N -2.304 118.073 120.500 -0.205 0.000 2.159 25 R HA -0.342 3.876 4.340 -0.204 0.000 0.237 25 R C 1.695 177.901 176.300 -0.156 0.000 1.131 25 R CA 1.933 57.920 56.100 -0.188 0.000 0.982 25 R CB -1.069 29.132 30.300 -0.164 0.000 0.868 25 R HN -0.211 7.777 8.270 -0.175 0.177 0.453 26 Q N -0.810 118.876 119.800 -0.189 0.000 2.012 26 Q HA -0.272 3.939 4.340 -0.215 0.000 0.211 26 Q C 0.726 176.643 176.000 -0.138 0.000 1.009 26 Q CA 2.696 58.373 55.803 -0.210 0.000 0.866 26 Q CB 0.372 28.922 28.738 -0.313 0.000 0.945 26 Q HN 0.063 8.049 8.270 -0.209 0.159 0.414 27 E N -3.772 116.363 120.200 -0.109 0.000 2.370 27 E HA 0.201 4.511 4.350 -0.066 0.000 0.259 27 E C -0.877 175.689 176.600 -0.057 0.000 0.947 27 E CA -1.737 54.621 56.400 -0.070 0.000 0.809 27 E CB 2.460 32.130 29.700 -0.050 0.000 1.300 27 E HN 0.104 8.845 8.360 -0.114 -0.449 0.419 28 G N -0.894 107.884 108.800 -0.036 0.000 2.635 28 G HA2 -0.315 3.631 3.960 -0.023 0.000 0.264 28 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.264 28 G C -0.882 174.003 174.900 -0.025 0.000 0.583 28 G CA 0.731 45.817 45.100 -0.023 0.000 1.071 28 G HN 0.151 8.422 8.290 -0.031 0.000 0.270 29 R N -0.408 120.078 120.500 -0.023 0.000 1.709 29 R HA -0.290 4.043 4.340 -0.011 0.000 0.388 29 R C -0.718 175.544 176.300 -0.063 0.000 1.255 29 R CA 0.338 56.428 56.100 -0.017 0.000 1.080 29 R CB -0.073 30.238 30.300 0.019 0.000 3.200 29 R HN 0.239 8.496 8.270 -0.021 0.000 0.488 30 K N 2.763 123.098 120.400 -0.108 0.000 2.652 30 K HA -0.269 3.969 4.320 -0.290 -0.092 0.239 30 K C -1.192 175.214 176.600 -0.322 0.000 1.235 30 K CA 0.906 57.034 56.287 -0.265 0.000 1.191 30 K CB -1.390 30.939 32.500 -0.285 0.000 1.348 30 K HN 0.477 8.684 8.250 -0.072 0.000 0.239 31 D N -0.038 120.301 120.400 -0.102 0.000 2.300 31 D HA 0.037 4.901 4.640 0.372 0.000 0.166 31 D C -1.266 175.132 176.300 0.164 0.000 1.455 31 D CA 0.761 54.880 54.000 0.199 0.000 1.341 31 D CB 1.971 42.952 40.800 0.302 0.000 2.309 31 D HN 0.137 8.380 8.370 -0.091 0.072 0.293 32 S N -0.416 115.340 115.700 0.093 0.000 2.632 32 S HA 0.213 4.782 4.470 0.054 -0.066 0.271 32 S C -0.563 174.013 174.600 -0.040 0.000 1.260 32 S CA -0.479 57.749 58.200 0.046 0.000 1.010 32 S CB 1.577 64.822 63.200 0.076 0.000 0.965 32 S HN -0.183 8.179 8.310 0.087 0.000 0.534 33 L N -1.175 120.018 121.223 -0.049 0.000 2.397 33 L HA 0.499 5.018 4.340 -0.032 -0.198 0.266 33 L C 0.176 177.073 176.870 0.045 0.000 1.040 33 L CA -1.136 53.693 54.840 -0.017 0.000 0.800 33 L CB 1.955 44.008 42.059 -0.009 0.000 1.324 33 L HN 0.253 8.378 8.230 -0.007 0.101 0.469 34 S N -3.197 112.555 115.700 0.086 0.000 2.720 34 S HA 0.326 4.966 4.470 0.076 -0.124 0.287 34 S C 0.915 175.607 174.600 0.153 0.000 1.168 34 S CA -2.125 56.127 58.200 0.087 0.000 0.832 34 S CB 2.266 65.494 63.200 0.046 0.000 1.166 34 S HN -0.141 8.240 8.310 0.119 0.000 0.493 35 V N 3.119 123.109 119.914 0.128 0.000 2.220 35 V HA -0.577 3.688 4.120 0.242 0.000 0.250 35 V C 1.281 177.444 176.094 0.116 0.000 1.056 35 V CA 5.038 67.429 62.300 0.151 0.000 1.016 35 V CB -0.121 31.753 31.823 0.086 0.000 0.639 35 V HN 0.666 8.907 8.190 0.086 0.000 0.446 36 N N -2.313 116.421 118.700 0.056 0.000 2.080 36 N HA -0.349 4.387 4.740 -0.007 0.000 0.189 36 N C 1.776 177.309 175.510 0.038 0.000 1.036 36 N CA 3.182 56.243 53.050 0.017 0.000 0.846 36 N CB -0.354 38.129 38.487 -0.006 0.000 1.015 36 N HN -0.030 8.378 8.380 0.047 0.000 0.423 37 E N 0.559 120.794 120.200 0.057 0.000 2.113 37 E HA -0.487 3.876 4.350 0.022 0.000 0.210 37 E C 2.309 179.065 176.600 0.260 0.000 1.040 37 E CA 3.330 59.790 56.400 0.100 0.000 0.847 37 E CB -0.069 29.673 29.700 0.071 0.000 0.755 37 E HN 0.139 8.927 8.360 0.032 -0.409 0.459 38 F N -0.986 119.027 119.950 0.104 0.000 2.084 38 F HA -0.260 4.368 4.527 0.167 0.000 0.296 38 F C 2.061 177.924 175.800 0.104 0.000 1.111 38 F CA 1.749 59.820 58.000 0.119 0.000 1.224 38 F CB 0.062 39.109 39.000 0.079 0.000 0.991 38 F HN 0.276 8.645 8.300 0.308 0.115 0.471 39 K N 0.494 120.697 120.400 -0.330 0.000 2.063 39 K HA -0.494 3.352 4.320 -0.790 0.000 0.208 39 K C 2.068 178.562 176.600 -0.176 0.000 1.048 39 K CA 3.687 59.721 56.287 -0.421 0.000 0.928 39 K CB -0.224 32.131 32.500 -0.241 0.000 0.713 39 K HN 0.215 8.337 8.250 -0.091 0.074 0.442 40 E N -1.460 118.748 120.200 0.014 0.000 2.097 40 E HA -0.354 4.052 4.350 0.093 0.000 0.196 40 E C 2.216 178.969 176.600 0.255 0.000 1.000 40 E CA 3.351 59.857 56.400 0.176 0.000 0.804 40 E CB -0.244 29.585 29.700 0.215 0.000 0.740 40 E HN 0.256 8.632 8.360 0.028 0.000 0.454 41 L N -1.607 119.732 121.223 0.194 0.000 2.017 41 L HA -0.250 3.821 4.340 -0.447 0.000 0.208 41 L C 1.786 178.601 176.870 -0.092 0.000 1.073 41 L CA 3.694 58.466 54.840 -0.112 0.000 0.745 41 L CB -0.048 41.982 42.059 -0.048 0.000 0.894 41 L HN -0.168 8.034 8.230 0.200 0.148 0.432 42 V N -5.918 113.924 119.914 -0.119 0.000 2.323 42 V HA -0.404 3.662 4.120 -0.090 0.000 0.244 42 V C 1.600 177.634 176.094 -0.099 0.000 1.041 42 V CA 3.409 65.630 62.300 -0.132 0.000 1.025 42 V CB -0.800 30.884 31.823 -0.232 0.000 0.656 42 V HN -0.871 7.210 8.190 -0.182 0.000 0.451 43 T N 0.554 115.051 114.554 -0.096 0.000 2.708 43 T HA -0.293 4.016 4.350 -0.069 0.000 0.266 43 T C 1.972 176.662 174.700 -0.017 0.000 1.037 43 T CA 4.502 66.567 62.100 -0.059 0.000 1.146 43 T CB -0.166 68.667 68.868 -0.058 0.000 0.865 43 T HN 0.043 8.210 8.240 -0.121 0.000 0.435 44 Q N 0.200 120.013 119.800 0.021 0.000 2.013 44 Q HA -0.079 4.287 4.340 0.043 0.000 0.195 44 Q C 1.040 177.051 176.000 0.018 0.000 0.974 44 Q CA 2.175 58.010 55.803 0.053 0.000 0.826 44 Q CB 0.850 29.685 28.738 0.161 0.000 0.895 44 Q HN -0.074 8.106 8.270 0.037 0.112 0.448 45 Q N -1.283 118.505 119.800 -0.020 0.000 2.715 45 Q HA 0.204 4.536 4.340 -0.014 0.000 0.399 45 Q C -0.730 175.245 176.000 -0.043 0.000 1.017 45 Q CA -0.760 55.020 55.803 -0.038 0.000 1.077 45 Q CB 0.658 29.348 28.738 -0.079 0.000 1.350 45 Q HN -0.178 7.969 8.270 -0.041 0.099 0.421 46 L N 0.318 121.521 121.223 -0.034 0.000 2.487 46 L HA 0.290 4.617 4.340 -0.021 0.000 0.261 46 L C -2.839 174.011 176.870 -0.032 0.000 1.223 46 L CA -1.694 53.126 54.840 -0.034 0.000 0.883 46 L CB 2.141 44.169 42.059 -0.051 0.000 1.065 46 L HN -0.347 7.866 8.230 -0.028 0.000 0.488 47 P HA 0.054 4.468 4.420 -0.009 0.000 0.217 47 P C 0.145 177.445 177.300 0.001 0.000 1.154 47 P CA 1.400 64.504 63.100 0.007 0.000 0.841 47 P CB 0.704 32.425 31.700 0.035 0.000 0.790 48 H N -1.690 117.372 119.070 -0.013 0.000 2.334 48 H HA 0.050 4.599 4.556 -0.012 0.000 0.307 48 H C 1.841 177.161 175.328 -0.014 0.000 1.092 48 H CA 1.246 57.288 56.048 -0.012 0.000 1.567 48 H CB 1.365 31.122 29.762 -0.008 0.000 1.505 48 H HN -0.304 8.027 8.280 0.084 0.000 0.637 49 L N -0.199 121.035 121.223 0.018 0.000 2.854 49 L HA -0.437 3.970 4.340 0.112 0.000 0.240 49 L C 1.983 178.816 176.870 -0.062 0.000 2.737 49 L CA 2.880 57.730 54.840 0.017 0.000 0.824 49 L CB -0.661 41.398 42.059 -0.000 0.000 2.021 49 L HN -0.142 8.160 8.230 0.120 0.000 0.397 50 L N -4.929 116.239 121.223 -0.091 0.000 2.240 50 L HA -0.219 4.087 4.340 -0.057 0.000 0.211 50 L C 0.664 177.450 176.870 -0.141 0.000 1.106 50 L CA 0.656 55.444 54.840 -0.087 0.000 0.793 50 L CB 0.009 42.032 42.059 -0.061 0.000 0.927 50 L HN -0.124 8.056 8.230 -0.083 0.000 0.446 51 K N -2.342 117.927 120.400 -0.219 0.000 1.800 51 K HA -0.228 3.966 4.320 -0.210 0.000 0.567 51 K C -0.734 175.794 176.600 -0.121 0.000 1.766 51 K CA 0.774 56.936 56.287 -0.207 0.000 0.996 51 K CB -0.328 32.024 32.500 -0.248 0.000 1.627 51 K HN -0.016 7.960 8.250 -0.237 0.132 0.691 52 D N -2.710 117.631 120.400 -0.098 0.000 2.705 52 D HA -0.173 4.430 4.640 -0.062 0.000 0.240 52 D C 0.158 176.414 176.300 -0.074 0.000 1.137 52 D CA 0.974 54.932 54.000 -0.070 0.000 0.677 52 D CB -0.499 40.268 40.800 -0.055 0.000 1.049 52 D HN 0.195 8.504 8.370 -0.102 0.000 0.427 53 V N -0.959 118.903 119.914 -0.086 0.000 3.383 53 V HA -0.219 3.829 4.120 -0.120 0.000 0.272 53 V C 0.785 176.827 176.094 -0.087 0.000 1.181 53 V CA 1.621 63.862 62.300 -0.099 0.000 1.171 53 V CB -0.729 31.038 31.823 -0.094 0.000 0.800 53 V HN 0.101 8.240 8.190 -0.086 0.000 0.515 54 G N -0.265 108.496 108.800 -0.066 0.000 2.518 54 G HA2 -0.084 3.844 3.960 -0.053 0.000 0.213 54 G HA3 -0.084 3.850 3.960 -0.042 0.000 0.213 54 G C 0.207 175.079 174.900 -0.047 0.000 1.226 54 G CA 0.815 45.884 45.100 -0.052 0.000 0.822 54 G HN -0.515 7.641 8.290 -0.062 0.097 0.546 55 S N 4.049 119.727 115.700 -0.037 0.000 4.175 55 S HA 0.053 4.511 4.470 -0.019 0.000 0.193 55 S C -0.244 174.345 174.600 -0.018 0.000 1.373 55 S CA -0.672 57.515 58.200 -0.023 0.000 0.908 55 S CB -1.149 62.042 63.200 -0.016 0.000 1.547 55 S HN 0.305 9.025 8.310 -0.038 -0.433 0.440 56 L N 4.950 126.155 121.223 -0.031 0.000 2.162 56 L HA -0.039 4.282 4.340 -0.032 0.000 0.205 56 L C 0.721 177.625 176.870 0.057 0.000 1.086 56 L CA 2.723 57.543 54.840 -0.033 0.000 0.778 56 L CB 0.324 42.302 42.059 -0.134 0.000 0.928 56 L HN 0.304 8.447 8.230 -0.042 0.062 0.446 57 D N -1.853 118.573 120.400 0.044 0.000 2.133 57 D HA -0.420 4.281 4.640 0.101 0.000 0.195 57 D C 1.462 177.803 176.300 0.069 0.000 0.997 57 D CA 3.538 57.579 54.000 0.067 0.000 0.840 57 D CB -1.100 39.722 40.800 0.036 0.000 0.947 57 D HN 0.553 8.932 8.370 0.015 0.000 0.452 58 E N -0.434 119.793 120.200 0.045 0.000 2.085 58 E HA -0.369 3.996 4.350 0.026 0.000 0.194 58 E C 2.360 178.987 176.600 0.046 0.000 0.994 58 E CA 2.750 59.170 56.400 0.034 0.000 0.801 58 E CB -0.911 28.799 29.700 0.018 0.000 0.743 58 E HN 0.367 8.746 8.360 0.031 0.000 0.453 59 K N -0.457 119.993 120.400 0.083 0.000 2.026 59 K HA -0.277 4.071 4.320 0.047 0.000 0.208 59 K C 2.312 178.972 176.600 0.100 0.000 1.048 59 K CA 3.037 59.392 56.287 0.113 0.000 0.929 59 K CB -0.435 32.197 32.500 0.220 0.000 0.713 59 K HN -0.533 7.671 8.250 0.089 0.099 0.439 60 M N 0.266 120.007 119.600 0.235 0.000 2.089 60 M HA -0.533 3.889 4.480 -0.096 0.000 0.257 60 M C 1.563 177.854 176.300 -0.015 0.000 1.071 60 M CA 3.862 59.234 55.300 0.121 0.000 1.096 60 M CB -0.012 32.738 32.600 0.249 0.000 1.330 60 M HN 0.253 8.671 8.290 0.307 0.056 0.403 61 K N -2.045 118.364 120.400 0.015 0.000 2.097 61 K HA -0.330 3.985 4.320 -0.010 0.000 0.206 61 K C 2.684 179.266 176.600 -0.031 0.000 1.049 61 K CA 3.154 59.437 56.287 -0.006 0.000 0.933 61 K CB -0.424 32.080 32.500 0.007 0.000 0.717 61 K HN 0.343 8.514 8.250 0.048 0.107 0.442 62 S N -0.221 115.457 115.700 -0.038 0.000 2.370 62 S HA -0.317 4.129 4.470 -0.040 0.000 0.226 62 S C 1.755 176.295 174.600 -0.100 0.000 1.033 62 S CA 3.208 61.374 58.200 -0.058 0.000 1.011 62 S CB -0.180 62.987 63.200 -0.055 0.000 0.852 62 S HN -0.530 7.674 8.310 -0.020 0.094 0.457 63 L N 0.452 121.576 121.223 -0.165 0.000 1.960 63 L HA -0.157 4.054 4.340 -0.216 0.000 0.209 63 L C 1.912 178.697 176.870 -0.142 0.000 1.090 63 L CA 2.422 57.124 54.840 -0.229 0.000 0.759 63 L CB 0.344 42.134 42.059 -0.447 0.000 0.892 63 L HN -0.130 7.901 8.230 -0.164 0.101 0.436 64 D N -1.328 118.996 120.400 -0.127 0.000 2.671 64 D HA -0.028 4.760 4.640 -0.057 -0.182 0.228 64 D C 1.655 177.934 176.300 -0.036 0.000 1.102 64 D CA -1.236 52.724 54.000 -0.066 0.000 1.044 64 D CB -1.509 39.261 40.800 -0.050 0.000 1.113 64 D HN 0.215 8.399 8.370 -0.156 0.093 0.480 65 V N 0.584 120.478 119.914 -0.032 0.000 2.828 65 V HA -0.228 3.989 4.120 -0.018 -0.108 0.260 65 V C 0.440 176.530 176.094 -0.007 0.000 1.101 65 V CA 2.443 64.732 62.300 -0.018 0.000 1.123 65 V CB -0.892 30.922 31.823 -0.015 0.000 0.704 65 V HN 0.166 8.260 8.190 -0.042 0.070 0.493 66 N N -2.992 115.705 118.700 -0.004 0.000 2.353 66 N HA -0.052 4.690 4.740 0.003 0.000 0.185 66 N C -0.720 174.793 175.510 0.004 0.000 1.098 66 N CA -0.334 52.717 53.050 0.002 0.000 0.872 66 N CB 0.151 38.642 38.487 0.006 0.000 0.970 66 N HN -0.595 7.723 8.380 -0.008 0.057 0.467 67 Q N -2.582 117.220 119.800 0.002 0.000 2.443 67 Q HA -0.316 4.168 4.340 0.008 -0.138 0.337 67 Q C -0.677 175.330 176.000 0.011 0.000 1.401 67 Q CA 1.189 56.997 55.803 0.008 0.000 0.943 67 Q CB -2.453 26.290 28.738 0.009 0.000 1.177 67 Q HN 0.018 8.175 8.270 -0.003 0.110 0.394 68 D N -2.177 118.230 120.400 0.012 0.000 2.360 68 D HA -0.055 4.593 4.640 0.015 0.000 0.210 68 D C 0.376 176.687 176.300 0.019 0.000 1.047 68 D CA -0.454 53.555 54.000 0.015 0.000 0.854 68 D CB 0.416 41.226 40.800 0.017 0.000 0.936 68 D HN -0.221 8.620 8.370 0.009 -0.465 0.514 69 S N -1.778 113.936 115.700 0.022 0.000 3.476 69 S HA -0.451 4.042 4.470 0.039 0.000 0.309 69 S C -1.905 172.715 174.600 0.033 0.000 1.222 69 S CA 1.734 59.953 58.200 0.031 0.000 0.922 69 S CB -1.404 61.815 63.200 0.031 0.000 1.023 69 S HN 0.261 8.976 8.310 0.018 -0.394 0.591 70 E N 0.571 120.788 120.200 0.027 0.000 2.182 70 E HA 0.405 4.903 4.350 0.034 -0.128 0.258 70 E C -1.308 175.308 176.600 0.027 0.000 0.879 70 E CA -1.645 54.773 56.400 0.031 0.000 0.754 70 E CB 2.639 32.358 29.700 0.033 0.000 1.162 70 E HN 0.039 8.812 8.360 0.022 -0.400 0.419 71 L N 6.623 127.863 121.223 0.027 0.000 2.401 71 L HA 0.124 4.598 4.340 -0.012 -0.140 0.283 71 L C -0.101 176.808 176.870 0.066 0.000 1.151 71 L CA -1.314 53.537 54.840 0.018 0.000 0.942 71 L CB -2.126 39.937 42.059 0.007 0.000 1.283 71 L HN 0.908 9.043 8.230 0.036 0.116 0.442 72 K N 4.915 125.363 120.400 0.080 0.000 2.397 72 K HA -0.218 4.191 4.320 0.149 0.000 0.265 72 K C 0.541 177.270 176.600 0.215 0.000 0.982 72 K CA 0.627 56.998 56.287 0.141 0.000 0.931 72 K CB 0.660 33.234 32.500 0.123 0.000 0.943 72 K HN 0.700 9.433 8.250 0.054 -0.451 0.501 73 F N 4.161 124.200 119.950 0.149 0.000 2.043 73 F HA -0.425 4.254 4.527 0.254 0.000 0.297 73 F C 1.611 177.565 175.800 0.257 0.000 1.118 73 F CA 5.273 63.406 58.000 0.222 0.000 1.202 73 F CB -0.012 39.116 39.000 0.214 0.000 0.965 73 F HN 0.410 8.951 8.300 0.401 0.000 0.482 74 N N -2.544 116.447 118.700 0.485 0.000 2.120 74 N HA -0.352 4.694 4.740 0.509 0.000 0.188 74 N C 2.188 177.828 175.510 0.218 0.000 1.024 74 N CA 3.704 56.978 53.050 0.373 0.000 0.852 74 N CB -0.604 38.031 38.487 0.246 0.000 1.003 74 N HN 0.286 8.935 8.380 0.449 0.000 0.424 75 E N 0.272 120.546 120.200 0.122 0.000 2.085 75 E HA -0.405 3.943 4.350 -0.003 0.000 0.194 75 E C 1.647 178.164 176.600 -0.138 0.000 0.994 75 E CA 2.862 59.265 56.400 0.004 0.000 0.801 75 E CB 0.040 29.750 29.700 0.016 0.000 0.743 75 E HN -0.471 7.858 8.360 0.164 0.128 0.453 76 Y N -0.603 119.574 120.300 -0.204 0.000 2.133 76 Y HA -0.375 3.903 4.550 -0.454 0.000 0.287 76 Y C 1.648 177.246 175.900 -0.503 0.000 1.134 76 Y CA 2.601 60.470 58.100 -0.385 0.000 1.133 76 Y CB 0.270 38.495 38.460 -0.392 0.000 0.987 76 Y HN -0.042 8.179 8.280 0.073 0.102 0.502 77 W N -1.007 119.924 121.300 -0.615 0.000 2.290 77 W HA -0.580 3.596 4.660 -0.807 0.000 0.311 77 W C 1.813 178.049 176.519 -0.471 0.000 1.238 77 W CA 3.660 60.683 57.345 -0.535 0.000 1.255 77 W CB -0.343 29.053 29.460 -0.108 0.000 1.145 77 W HN 0.433 8.446 8.180 -0.099 0.108 0.506 78 R N -1.977 118.164 120.500 -0.600 0.000 2.159 78 R HA -0.570 3.764 4.340 -0.011 0.000 0.249 78 R C 2.228 178.208 176.300 -0.534 0.000 1.136 78 R CA 3.574 59.467 56.100 -0.346 0.000 0.951 78 R CB -0.722 29.456 30.300 -0.204 0.000 0.876 78 R HN -0.144 7.999 8.270 -0.209 0.001 0.440 79 L N -0.964 119.844 121.223 -0.692 0.000 2.021 79 L HA -0.328 3.788 4.340 -0.374 0.000 0.215 79 L C 1.719 178.263 176.870 -0.544 0.000 1.074 79 L CA 3.557 58.058 54.840 -0.565 0.000 0.760 79 L CB -0.132 41.544 42.059 -0.638 0.000 0.889 79 L HN -0.478 7.254 8.230 -0.823 0.004 0.433 80 I N -3.311 116.732 120.570 -0.878 0.000 2.394 80 I HA -0.378 3.516 4.170 -0.459 0.000 0.251 80 I C 1.825 177.674 176.117 -0.446 0.000 1.136 80 I CA 4.433 65.268 61.300 -0.776 0.000 1.425 80 I CB -0.637 36.664 38.000 -1.164 0.000 1.079 80 I HN 0.493 7.795 8.210 -1.259 0.152 0.425 81 G N -0.470 108.130 108.800 -0.332 0.000 2.418 81 G HA2 -0.312 3.986 3.960 0.564 0.000 0.217 81 G HA3 -0.312 3.952 3.960 0.507 0.000 0.217 81 G C 1.315 176.264 174.900 0.081 0.000 1.158 81 G CA 1.930 47.205 45.100 0.292 0.000 0.771 81 G HN -0.297 7.396 8.290 -0.764 0.139 0.545 82 E N 2.505 122.677 120.200 -0.048 0.000 2.058 82 E HA -0.382 3.965 4.350 -0.005 0.000 0.194 82 E C 2.614 179.191 176.600 -0.039 0.000 0.997 82 E CA 2.962 59.335 56.400 -0.045 0.000 0.801 82 E CB -0.271 29.379 29.700 -0.084 0.000 0.746 82 E HN -0.040 8.162 8.360 -0.142 0.073 0.450 83 L N -0.880 120.295 121.223 -0.079 0.000 2.021 83 L HA -0.428 3.888 4.340 -0.040 0.000 0.215 83 L C 2.061 178.930 176.870 -0.002 0.000 1.074 83 L CA 3.027 57.837 54.840 -0.050 0.000 0.760 83 L CB -0.834 41.177 42.059 -0.080 0.000 0.889 83 L HN 0.525 8.553 8.230 -0.149 0.113 0.433 84 A N -3.629 119.207 122.820 0.027 0.000 2.024 84 A HA -0.358 3.995 4.320 0.055 0.000 0.220 84 A C 0.298 177.911 177.584 0.049 0.000 1.164 84 A CA 2.868 54.942 52.037 0.062 0.000 0.643 84 A CB -0.849 18.224 19.000 0.121 0.000 0.806 84 A HN -0.316 7.847 8.150 0.021 0.000 0.451 85 K N -2.961 117.462 120.400 0.038 0.000 2.029 85 K HA -0.130 4.209 4.320 0.031 0.000 0.205 85 K C 2.324 178.935 176.600 0.019 0.000 1.042 85 K CA 2.456 58.760 56.287 0.028 0.000 0.949 85 K CB 0.394 32.909 32.500 0.026 0.000 0.740 85 K HN -0.385 7.709 8.250 0.032 0.176 0.442 86 E N 0.140 120.346 120.200 0.010 0.000 2.147 86 E HA -0.318 4.037 4.350 0.008 0.000 0.199 86 E C 2.649 179.260 176.600 0.019 0.000 1.005 86 E CA 2.476 58.881 56.400 0.008 0.000 0.810 86 E CB -0.736 28.962 29.700 -0.003 0.000 0.736 86 E HN 0.166 8.414 8.360 0.003 0.114 0.460 87 I N -2.314 118.269 120.570 0.022 0.000 2.236 87 I HA -0.401 3.790 4.170 0.036 0.000 0.249 87 I C 0.872 177.004 176.117 0.026 0.000 1.102 87 I CA 2.817 64.135 61.300 0.029 0.000 1.365 87 I CB 0.123 38.140 38.000 0.028 0.000 1.051 87 I HN -0.014 8.199 8.210 0.019 0.008 0.420 88 R N -2.640 117.874 120.500 0.023 0.000 2.123 88 R HA -0.001 4.350 4.340 0.019 0.000 0.209 88 R C 1.170 177.481 176.300 0.018 0.000 1.078 88 R CA 1.048 57.160 56.100 0.020 0.000 1.028 88 R CB 1.400 31.712 30.300 0.020 0.000 0.939 88 R HN -0.250 7.895 8.270 0.023 0.139 0.463 89 K N 1.496 121.907 120.400 0.017 0.000 2.408 89 K HA -0.108 4.220 4.320 0.013 0.000 0.231 89 K C 0.355 176.965 176.600 0.016 0.000 1.261 89 K CA 0.317 56.613 56.287 0.014 0.000 1.193 89 K CB -0.980 31.527 32.500 0.012 0.000 1.431 89 K HN 0.074 8.221 8.250 0.018 0.114 0.243 90 K N 1.473 121.885 120.400 0.019 0.000 2.076 90 K HA -0.088 4.249 4.320 0.028 0.000 0.204 90 K C 0.713 177.325 176.600 0.019 0.000 1.051 90 K CA 1.782 58.083 56.287 0.024 0.000 0.949 90 K CB 0.595 33.112 32.500 0.029 0.000 0.726 90 K HN 0.155 8.347 8.250 0.018 0.068 0.443 91 K N -2.853 117.556 120.400 0.015 0.000 3.204 91 K HA 0.161 4.488 4.320 0.010 0.000 0.196 91 K C -1.924 174.682 176.600 0.009 0.000 1.229 91 K CA -0.126 56.168 56.287 0.012 0.000 0.820 91 K CB 0.047 32.555 32.500 0.013 0.000 1.130 91 K HN -0.100 8.159 8.250 0.014 0.000 0.569 92 D N 1.390 121.795 120.400 0.009 0.000 2.767 92 D HA -0.081 4.564 4.640 0.008 0.000 0.231 92 D C -0.834 175.470 176.300 0.006 0.000 1.105 92 D CA 0.471 54.476 54.000 0.008 0.000 1.024 92 D CB -2.396 38.409 40.800 0.008 0.000 1.123 92 D HN 0.283 8.659 8.370 0.009 0.000 0.470 93 L N -6.320 114.906 121.223 0.006 0.000 2.567 93 L HA 0.368 4.711 4.340 0.005 0.000 0.228 93 L C 0.600 177.473 176.870 0.005 0.000 1.046 93 L CA 0.392 55.235 54.840 0.005 0.000 1.013 93 L CB 0.615 42.677 42.059 0.004 0.000 1.944 93 L HN -0.339 7.815 8.230 0.007 0.080 0.510 94 K N -0.777 119.626 120.400 0.005 0.000 2.099 94 K HA 0.060 4.382 4.320 0.004 0.000 0.203 94 K C 1.534 178.137 176.600 0.005 0.000 1.047 94 K CA 1.549 57.839 56.287 0.005 0.000 0.963 94 K CB 1.289 33.792 32.500 0.005 0.000 0.759 94 K HN -0.562 7.692 8.250 0.006 0.000 0.451 95 I N -3.834 116.739 120.570 0.006 0.000 4.608 95 I HA -0.715 3.459 4.170 0.007 0.000 0.051 95 I C 0.750 176.870 176.117 0.005 0.000 0.619 95 I CA 2.746 64.050 61.300 0.006 0.000 0.844 95 I CB -0.704 37.300 38.000 0.006 0.000 0.772 95 I HN -0.285 7.929 8.210 0.007 0.000 0.161 96 R N -1.672 118.831 120.500 0.004 0.000 2.198 96 R HA -0.348 3.994 4.340 0.003 0.000 0.155 96 R C -1.467 174.835 176.300 0.003 0.000 0.877 96 R CA 2.222 58.325 56.100 0.004 0.000 1.870 96 R CB -0.579 29.724 30.300 0.004 0.000 0.812 96 R HN 0.296 8.507 8.270 0.004 0.061 0.662 97 K N -0.592 119.810 120.400 0.003 0.000 2.609 97 K HA 0.085 4.406 4.320 0.002 0.000 0.261 97 K C -2.526 174.076 176.600 0.003 0.000 0.945 97 K CA -0.158 56.130 56.287 0.003 0.000 0.898 97 K CB 2.253 34.754 32.500 0.002 0.000 1.349 97 K HN -0.028 8.122 8.250 0.004 0.103 0.420 98 K N 0.000 120.402 120.400 0.003 0.000 2.780 98 K HA 0.000 4.321 4.320 0.002 0.000 0.191 98 K CA 0.000 56.288 56.287 0.003 0.000 0.838 98 K CB 0.000 32.502 32.500 0.004 0.000 1.064 98 K HN 0.000 8.251 8.250 0.002 0.000 0.543