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 2a2y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEKLNEIVV RKTKNVEDHV LDVIVLFNQG IDEVILKGTG REISKAVDVY DATA SEQUENCE NSLKDRLGDG VQLVNVQTGS EVRDRRRISY ILLRLKRVY 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 T N -0.698 113.855 114.554 -0.002 0.000 3.631 2 T HA 0.223 4.574 4.350 0.003 0.000 0.256 2 T C -0.642 174.061 174.700 0.004 0.000 1.187 2 T CA -0.261 61.840 62.100 0.002 0.000 1.667 2 T CB 0.698 69.568 68.868 0.003 0.000 0.804 2 T HN -0.103 8.135 8.240 -0.004 0.000 0.639 3 E N 1.651 121.853 120.200 0.003 0.000 2.285 3 E HA -0.183 4.168 4.350 0.002 0.000 0.194 3 E C -0.480 176.131 176.600 0.019 0.000 0.997 3 E CA 1.290 57.694 56.400 0.005 0.000 0.845 3 E CB 0.405 30.105 29.700 -0.001 0.000 0.782 3 E HN 0.140 8.501 8.360 0.002 0.000 0.491 4 K N -4.408 116.003 120.400 0.018 0.000 3.394 4 K HA 0.243 4.585 4.320 0.037 0.000 0.166 4 K C -1.795 174.815 176.600 0.017 0.000 1.063 4 K CA -0.906 55.396 56.287 0.025 0.000 0.764 4 K CB -0.703 31.810 32.500 0.022 0.000 0.870 4 K HN -0.404 7.818 8.250 0.012 0.035 0.556 5 L N -0.363 120.870 121.223 0.017 0.000 2.619 5 L HA 0.212 4.559 4.340 0.011 0.000 0.311 5 L C -2.837 174.041 176.870 0.013 0.000 1.299 5 L CA 0.696 55.543 54.840 0.012 0.000 0.664 5 L CB 1.331 43.394 42.059 0.007 0.000 1.017 5 L HN -0.161 8.081 8.230 0.020 0.000 0.525 6 N N 2.336 121.047 118.700 0.018 0.000 2.439 6 N HA 0.053 4.802 4.740 0.015 0.000 0.243 6 N C -1.332 174.190 175.510 0.020 0.000 1.088 6 N CA -0.827 52.234 53.050 0.019 0.000 0.940 6 N CB 0.351 38.854 38.487 0.026 0.000 1.180 6 N HN -0.609 7.785 8.380 0.023 0.000 0.505 7 E N 4.498 124.707 120.200 0.016 0.000 2.167 7 E HA 0.143 4.607 4.350 0.020 -0.102 0.284 7 E C -1.213 175.402 176.600 0.025 0.000 1.016 7 E CA -0.826 55.584 56.400 0.017 0.000 0.817 7 E CB 0.421 30.127 29.700 0.009 0.000 1.080 7 E HN -0.180 8.187 8.360 0.012 0.000 0.397 8 I N 4.667 125.261 120.570 0.040 0.000 2.828 8 I HA 0.251 4.449 4.170 0.047 0.000 0.302 8 I C -1.834 174.331 176.117 0.079 0.000 1.101 8 I CA -1.285 60.051 61.300 0.061 0.000 1.031 8 I CB 4.451 42.497 38.000 0.077 0.000 1.231 8 I HN 0.779 8.909 8.210 0.043 0.106 0.427 9 V N 3.064 123.031 119.914 0.088 0.000 2.481 9 V HA 0.103 4.424 4.120 0.046 -0.174 0.286 9 V C -1.101 175.056 176.094 0.104 0.000 1.042 9 V CA -0.700 61.641 62.300 0.068 0.000 0.928 9 V CB 0.945 32.790 31.823 0.036 0.000 0.986 9 V HN 0.136 8.378 8.190 0.087 0.000 0.462 10 V N 5.001 124.910 119.914 -0.009 0.000 2.997 10 V HA 0.220 4.039 4.120 -0.502 0.000 0.311 10 V C -1.591 174.388 176.094 -0.192 0.000 1.066 10 V CA -2.146 59.991 62.300 -0.272 0.000 1.039 10 V CB 1.477 33.117 31.823 -0.306 0.000 1.081 10 V HN 0.948 9.002 8.190 -0.007 0.132 0.467 11 R N 2.566 122.900 120.500 -0.277 0.000 2.888 11 R HA 0.276 4.925 4.340 -0.056 -0.343 0.264 11 R C -1.034 175.212 176.300 -0.091 0.000 1.045 11 R CA -1.257 54.787 56.100 -0.093 0.000 0.962 11 R CB 2.911 33.212 30.300 0.002 0.000 1.210 11 R HN 0.215 8.132 8.270 -0.588 0.000 0.479 12 K N -1.599 118.778 120.400 -0.037 0.000 2.358 12 K HA 0.163 4.462 4.320 -0.035 0.000 0.200 12 K C 1.001 177.599 176.600 -0.004 0.000 1.030 12 K CA 1.267 57.539 56.287 -0.024 0.000 1.097 12 K CB -0.076 32.416 32.500 -0.014 0.000 0.862 12 K HN 0.454 8.801 8.250 -0.021 -0.109 0.534 13 T N -0.505 114.053 114.554 0.007 0.000 3.014 13 T HA -0.100 4.259 4.350 0.014 0.000 0.263 13 T C 0.981 175.699 174.700 0.031 0.000 1.078 13 T CA 1.842 63.954 62.100 0.019 0.000 1.135 13 T CB 0.149 69.031 68.868 0.023 0.000 0.895 13 T HN -0.030 8.157 8.240 0.005 0.055 0.480 14 K N -0.773 119.655 120.400 0.047 0.000 2.780 14 K HA -0.023 4.333 4.320 0.060 0.000 0.169 14 K C -0.684 175.949 176.600 0.055 0.000 1.121 14 K CA 1.279 57.609 56.287 0.071 0.000 1.272 14 K CB 0.789 33.377 32.500 0.147 0.000 1.772 14 K HN -0.474 7.801 8.250 0.042 0.000 0.475 15 N N -6.836 111.909 118.700 0.074 0.000 3.227 15 N HA 0.107 4.864 4.740 0.028 0.000 0.241 15 N C 0.092 175.639 175.510 0.061 0.000 1.480 15 N CA -0.023 53.056 53.050 0.049 0.000 0.886 15 N CB 2.897 41.412 38.487 0.046 0.000 1.406 15 N HN -0.226 8.230 8.380 0.125 0.000 0.514 16 V N -1.316 118.623 119.914 0.041 0.000 2.283 16 V HA -0.174 3.970 4.120 0.041 0.000 0.243 16 V C 0.874 177.017 176.094 0.082 0.000 1.039 16 V CA 3.170 65.499 62.300 0.049 0.000 1.016 16 V CB 0.327 32.166 31.823 0.026 0.000 0.650 16 V HN 0.242 8.450 8.190 0.029 0.000 0.449 17 E N -1.407 118.830 120.200 0.062 0.000 2.265 17 E HA -0.308 4.078 4.350 0.060 0.000 0.196 17 E C 1.544 178.189 176.600 0.075 0.000 0.996 17 E CA 2.749 59.185 56.400 0.060 0.000 0.832 17 E CB -1.203 28.521 29.700 0.040 0.000 0.756 17 E HN 0.358 8.746 8.360 0.046 0.000 0.491 18 D N -0.996 119.459 120.400 0.092 0.000 2.144 18 D HA -0.242 4.430 4.640 0.053 0.000 0.199 18 D C 2.174 178.529 176.300 0.092 0.000 0.984 18 D CA 3.107 57.161 54.000 0.090 0.000 0.834 18 D CB -0.331 40.540 40.800 0.118 0.000 0.955 18 D HN 0.514 8.810 8.370 0.092 0.129 0.465 19 H N -0.510 118.578 119.070 0.029 0.000 2.512 19 H HA -0.006 4.570 4.556 0.033 0.000 0.279 19 H C 2.460 177.814 175.328 0.043 0.000 0.999 19 H CA 2.947 59.016 56.048 0.035 0.000 1.283 19 H CB 0.476 30.260 29.762 0.037 0.000 1.421 19 H HN -0.603 7.736 8.280 0.270 0.103 0.554 20 V N 1.180 121.177 119.914 0.138 0.000 2.591 20 V HA -0.342 3.843 4.120 0.109 0.000 0.249 20 V C 0.626 176.759 176.094 0.066 0.000 1.053 20 V CA 3.234 65.592 62.300 0.097 0.000 1.068 20 V CB 0.033 31.903 31.823 0.079 0.000 0.689 20 V HN -0.284 7.842 8.190 0.140 0.148 0.462 21 L N -0.215 121.037 121.223 0.049 0.000 2.044 21 L HA -0.404 3.960 4.340 0.041 0.000 0.205 21 L C 1.737 178.615 176.870 0.014 0.000 1.075 21 L CA 3.644 58.503 54.840 0.032 0.000 0.747 21 L CB -0.612 41.461 42.059 0.022 0.000 0.903 21 L HN 0.306 8.444 8.230 0.056 0.125 0.435 22 D N -1.662 118.724 120.400 -0.024 0.000 2.219 22 D HA -0.207 4.409 4.640 -0.040 0.000 0.205 22 D C 2.538 178.826 176.300 -0.019 0.000 0.970 22 D CA 3.225 57.190 54.000 -0.058 0.000 0.851 22 D CB -0.123 40.575 40.800 -0.169 0.000 0.943 22 D HN -0.599 7.750 8.370 -0.034 0.000 0.488 23 V N 1.080 121.004 119.914 0.016 0.000 2.302 23 V HA -0.318 3.834 4.120 0.053 0.000 0.243 23 V C 1.453 177.615 176.094 0.114 0.000 1.036 23 V CA 3.691 66.030 62.300 0.064 0.000 1.020 23 V CB 0.213 32.088 31.823 0.086 0.000 0.657 23 V HN -0.576 7.494 8.190 0.019 0.132 0.453 24 I N 0.038 120.680 120.570 0.119 0.000 2.423 24 I HA -0.574 3.759 4.170 0.271 0.000 0.254 24 I C 1.575 177.789 176.117 0.162 0.000 1.151 24 I CA 3.651 65.062 61.300 0.185 0.000 1.421 24 I CB -0.187 37.897 38.000 0.140 0.000 1.079 24 I HN -0.259 8.006 8.210 0.092 0.000 0.431 25 V N -0.223 119.740 119.914 0.082 0.000 2.379 25 V HA -0.514 3.617 4.120 0.019 0.000 0.245 25 V C 1.602 177.709 176.094 0.021 0.000 1.044 25 V CA 4.479 66.799 62.300 0.032 0.000 1.036 25 V CB 0.045 31.873 31.823 0.009 0.000 0.664 25 V HN -0.677 7.525 8.190 0.066 0.028 0.453 26 L N -0.927 120.324 121.223 0.047 0.000 2.017 26 L HA -0.426 3.920 4.340 0.009 0.000 0.208 26 L C 2.246 179.162 176.870 0.076 0.000 1.073 26 L CA 3.081 57.947 54.840 0.044 0.000 0.745 26 L CB -0.146 41.944 42.059 0.053 0.000 0.894 26 L HN -0.738 7.445 8.230 0.054 0.080 0.432 27 F N 0.440 120.391 119.950 0.003 0.000 2.091 27 F HA -0.360 4.332 4.527 0.002 -0.164 0.299 27 F C 1.916 177.715 175.800 -0.000 0.000 1.103 27 F CA 1.729 59.732 58.000 0.005 0.000 1.228 27 F CB -0.483 38.528 39.000 0.017 0.000 0.984 27 F HN 0.381 8.841 8.300 0.266 0.000 0.477 28 N N -0.703 117.709 118.700 -0.480 0.000 2.184 28 N HA -0.358 3.839 4.740 -0.905 0.000 0.190 28 N C 1.330 176.614 175.510 -0.377 0.000 1.011 28 N CA 2.901 55.615 53.050 -0.560 0.000 0.867 28 N CB -0.054 38.292 38.487 -0.235 0.000 0.993 28 N HN -0.455 7.860 8.380 -0.108 0.000 0.433 29 Q N -3.885 115.784 119.800 -0.218 0.000 2.415 29 Q HA 0.021 4.280 4.340 -0.134 0.000 0.206 29 Q C 0.414 176.342 176.000 -0.120 0.000 0.946 29 Q CA -0.052 55.671 55.803 -0.134 0.000 0.951 29 Q CB 0.515 29.212 28.738 -0.069 0.000 1.026 29 Q HN -0.306 7.709 8.270 -0.157 0.161 0.510 30 G N -2.166 106.534 108.800 -0.166 0.000 2.163 30 G HA2 -0.309 3.600 3.960 -0.084 0.000 0.213 30 G HA3 -0.309 3.619 3.960 -0.053 0.000 0.213 30 G C -0.609 174.324 174.900 0.055 0.000 0.991 30 G CA -0.132 44.929 45.100 -0.064 0.000 0.653 30 G HN 0.549 8.430 8.290 -0.303 0.227 0.518 31 I N 1.522 122.143 120.570 0.086 0.000 2.349 31 I HA -0.037 4.388 4.170 0.080 -0.206 0.302 31 I C -0.069 176.178 176.117 0.217 0.000 1.180 31 I CA -1.788 59.586 61.300 0.123 0.000 1.405 31 I CB -2.999 35.059 38.000 0.098 0.000 1.474 31 I HN -0.497 7.684 8.210 0.035 0.049 0.632 32 D N 6.561 127.064 120.400 0.172 0.000 2.183 32 D HA 0.024 4.767 4.640 0.172 0.000 0.205 32 D C 0.456 176.787 176.300 0.051 0.000 0.962 32 D CA 2.216 56.297 54.000 0.135 0.000 0.849 32 D CB 0.863 41.724 40.800 0.102 0.000 0.978 32 D HN -0.110 8.333 8.370 0.122 0.000 0.488 33 E N -0.446 119.779 120.200 0.042 0.000 2.266 33 E HA 0.624 5.204 4.350 -0.002 -0.232 0.277 33 E C -1.203 175.408 176.600 0.019 0.000 1.018 33 E CA -0.192 56.217 56.400 0.015 0.000 0.840 33 E CB 2.041 31.747 29.700 0.010 0.000 1.082 33 E HN -0.196 8.195 8.360 0.052 0.000 0.395 34 V N 2.377 122.293 119.914 0.004 0.000 3.147 34 V HA 0.572 4.899 4.120 0.020 -0.194 0.299 34 V C -2.579 173.515 176.094 0.000 0.000 1.302 34 V CA -2.146 60.161 62.300 0.013 0.000 1.015 34 V CB 4.710 36.549 31.823 0.028 0.000 1.086 34 V HN -0.018 8.163 8.190 -0.014 0.000 0.437 35 I N 3.814 124.392 120.570 0.013 0.000 2.439 35 I HA 0.410 4.769 4.170 -0.005 -0.192 0.283 35 I C -1.818 174.317 176.117 0.030 0.000 1.023 35 I CA -1.528 59.778 61.300 0.010 0.000 1.100 35 I CB 1.621 39.627 38.000 0.009 0.000 1.238 35 I HN 0.188 8.411 8.210 0.022 0.000 0.445 36 L N 8.910 130.153 121.223 0.033 0.000 2.289 36 L HA 0.681 5.268 4.340 0.074 -0.203 0.285 36 L C -1.407 175.490 176.870 0.045 0.000 1.049 36 L CA -1.126 53.747 54.840 0.055 0.000 0.804 36 L CB 2.089 44.187 42.059 0.064 0.000 1.195 36 L HN 1.166 9.299 8.230 0.014 0.105 0.428 37 K N 2.050 122.475 120.400 0.042 0.000 2.316 37 K HA 1.116 5.715 4.320 0.072 -0.236 0.251 37 K C -0.611 176.009 176.600 0.034 0.000 0.934 37 K CA -2.348 53.966 56.287 0.044 0.000 0.802 37 K CB 3.394 35.901 32.500 0.013 0.000 1.171 37 K HN -0.073 8.204 8.250 0.045 0.000 0.426 38 G N 0.944 109.782 108.800 0.064 0.000 2.690 38 G HA2 0.393 4.361 3.960 0.012 0.000 0.291 38 G HA3 0.393 4.511 3.960 0.023 -0.144 0.291 38 G C -2.840 172.113 174.900 0.089 0.000 1.403 38 G CA -0.959 44.166 45.100 0.041 0.000 0.864 38 G HN -0.109 8.250 8.290 0.115 0.000 0.480 39 T N -2.834 111.757 114.554 0.061 0.000 2.909 39 T HA 0.702 5.326 4.350 0.141 -0.189 0.299 39 T C 1.006 175.736 174.700 0.049 0.000 1.073 39 T CA -2.703 59.449 62.100 0.086 0.000 0.999 39 T CB 3.505 72.415 68.868 0.069 0.000 1.098 39 T HN -0.135 8.122 8.240 0.030 0.000 0.477 40 G N 4.512 113.341 108.800 0.049 0.000 3.344 40 G HA2 -0.594 3.378 3.960 0.021 0.000 0.370 40 G HA3 -0.594 3.380 3.960 0.024 0.000 0.370 40 G C 0.229 175.138 174.900 0.015 0.000 1.646 40 G CA 2.404 47.519 45.100 0.026 0.000 1.686 40 G HN 0.960 9.186 8.290 0.067 0.104 0.823 41 R N 2.881 123.387 120.500 0.011 0.000 2.066 41 R HA -0.106 4.235 4.340 0.002 0.000 0.224 41 R C 3.332 179.630 176.300 -0.004 0.000 1.122 41 R CA 1.833 57.934 56.100 0.002 0.000 0.974 41 R CB -0.025 30.276 30.300 0.001 0.000 0.871 41 R HN -0.195 8.082 8.270 0.013 0.001 0.435 42 E N -0.410 119.787 120.200 -0.006 0.000 2.268 42 E HA -0.207 4.118 4.350 -0.042 0.000 0.195 42 E C 1.228 177.820 176.600 -0.014 0.000 0.995 42 E CA 1.859 58.243 56.400 -0.026 0.000 0.836 42 E CB -0.759 28.920 29.700 -0.034 0.000 0.763 42 E HN -0.020 8.340 8.360 0.000 0.000 0.491 43 I N -0.495 120.082 120.570 0.011 0.000 2.502 43 I HA -0.392 3.799 4.170 0.036 0.000 0.258 43 I C 0.611 176.734 176.117 0.011 0.000 1.172 43 I CA 2.522 63.836 61.300 0.023 0.000 1.430 43 I CB -0.042 37.975 38.000 0.028 0.000 1.086 43 I HN -0.605 7.482 8.210 0.017 0.133 0.440 44 S N -0.263 115.437 115.700 0.001 0.000 2.456 44 S HA -0.071 4.403 4.470 0.007 0.000 0.224 44 S C 1.458 176.054 174.600 -0.006 0.000 1.035 44 S CA 3.168 61.368 58.200 0.000 0.000 0.940 44 S CB -0.227 62.971 63.200 -0.003 0.000 0.799 44 S HN -0.309 7.818 8.310 -0.002 0.181 0.508 45 K N 2.713 123.098 120.400 -0.024 0.000 2.211 45 K HA -0.174 4.130 4.320 -0.026 0.000 0.203 45 K C 1.700 178.276 176.600 -0.040 0.000 1.050 45 K CA 2.345 58.606 56.287 -0.044 0.000 0.945 45 K CB -0.772 31.674 32.500 -0.090 0.000 0.732 45 K HN -0.842 7.289 8.250 -0.027 0.103 0.451 46 A N -1.399 121.406 122.820 -0.026 0.000 1.872 46 A HA -0.233 4.084 4.320 -0.004 0.000 0.214 46 A C 1.129 178.757 177.584 0.075 0.000 1.187 46 A CA 3.207 55.251 52.037 0.012 0.000 0.614 46 A CB -0.674 18.338 19.000 0.019 0.000 0.826 46 A HN -0.398 7.710 8.150 -0.024 0.028 0.442 47 V N -0.954 119.003 119.914 0.071 0.000 2.295 47 V HA -0.561 3.676 4.120 0.195 0.000 0.246 47 V C 1.560 177.696 176.094 0.071 0.000 1.049 47 V CA 4.669 67.035 62.300 0.110 0.000 1.024 47 V CB -0.772 31.091 31.823 0.067 0.000 0.648 47 V HN -0.570 7.646 8.190 0.044 0.000 0.447 48 D N -0.066 120.351 120.400 0.028 0.000 2.087 48 D HA -0.303 4.320 4.640 -0.030 0.000 0.192 48 D C 2.528 178.836 176.300 0.013 0.000 0.993 48 D CA 4.078 58.077 54.000 -0.002 0.000 0.828 48 D CB 0.019 40.818 40.800 -0.001 0.000 0.968 48 D HN -0.663 7.721 8.370 0.023 0.000 0.448 49 V N -0.174 119.771 119.914 0.052 0.000 2.277 49 V HA -0.602 3.562 4.120 0.074 0.000 0.253 49 V C 1.940 178.105 176.094 0.119 0.000 1.067 49 V CA 4.478 66.832 62.300 0.090 0.000 1.047 49 V CB 0.064 31.963 31.823 0.127 0.000 0.649 49 V HN -0.533 7.683 8.190 0.044 0.000 0.447 50 Y N -0.426 119.886 120.300 0.021 0.000 2.133 50 Y HA -0.492 4.066 4.550 0.014 0.000 0.287 50 Y C 1.419 177.322 175.900 0.005 0.000 1.134 50 Y CA 2.220 60.328 58.100 0.013 0.000 1.133 50 Y CB -0.469 37.996 38.460 0.010 0.000 0.987 50 Y HN -0.466 7.952 8.280 0.227 -0.001 0.502 51 N N -1.288 117.081 118.700 -0.552 0.000 2.061 51 N HA -0.541 3.587 4.740 -1.021 0.000 0.193 51 N C 2.309 177.623 175.510 -0.327 0.000 1.030 51 N CA 3.746 56.427 53.050 -0.616 0.000 0.856 51 N CB 0.018 38.319 38.487 -0.309 0.000 1.023 51 N HN 0.281 8.525 8.380 -0.226 0.000 0.424 52 S N 0.055 115.657 115.700 -0.162 0.000 2.383 52 S HA -0.273 4.146 4.470 -0.086 0.000 0.227 52 S C 1.336 175.903 174.600 -0.055 0.000 1.026 52 S CA 3.393 61.544 58.200 -0.081 0.000 0.981 52 S CB 0.091 63.274 63.200 -0.029 0.000 0.818 52 S HN 0.283 8.410 8.310 -0.123 0.110 0.472 53 L N 0.174 121.383 121.223 -0.022 0.000 2.201 53 L HA -0.201 4.158 4.340 0.032 0.000 0.212 53 L C 1.658 178.536 176.870 0.013 0.000 1.105 53 L CA 2.334 57.195 54.840 0.035 0.000 0.775 53 L CB 0.129 42.263 42.059 0.124 0.000 0.913 53 L HN -0.111 7.910 8.230 -0.017 0.198 0.440 54 K N 0.372 120.732 120.400 -0.068 0.000 2.116 54 K HA -0.257 4.086 4.320 0.038 0.000 0.203 54 K C 2.073 178.636 176.600 -0.062 0.000 1.052 54 K CA 2.334 58.585 56.287 -0.059 0.000 0.952 54 K CB -0.800 31.560 32.500 -0.233 0.000 0.729 54 K HN 0.358 8.351 8.250 -0.188 0.145 0.446 55 D N -1.717 118.632 120.400 -0.086 0.000 2.389 55 D HA -0.180 4.425 4.640 -0.057 0.000 0.221 55 D C 1.131 177.413 176.300 -0.030 0.000 0.974 55 D CA 2.085 56.051 54.000 -0.057 0.000 0.923 55 D CB -0.115 40.651 40.800 -0.058 0.000 0.892 55 D HN -0.318 7.892 8.370 -0.122 0.088 0.518 56 R N -3.201 117.287 120.500 -0.020 0.000 2.100 56 R HA -0.086 4.254 4.340 -0.001 0.000 0.220 56 R C 0.469 176.766 176.300 -0.006 0.000 1.091 56 R CA 0.965 57.063 56.100 -0.004 0.000 0.986 56 R CB 0.369 30.673 30.300 0.007 0.000 0.888 56 R HN -0.532 7.498 8.270 -0.023 0.226 0.444 57 L N -5.936 115.280 121.223 -0.012 0.000 2.726 57 L HA 0.143 4.473 4.340 -0.018 0.000 0.287 57 L C 0.701 177.562 176.870 -0.015 0.000 1.047 57 L CA 0.888 55.719 54.840 -0.016 0.000 1.304 57 L CB 2.088 44.138 42.059 -0.015 0.000 2.440 57 L HN -0.370 7.853 8.230 -0.012 0.000 0.569 58 G N -0.422 108.375 108.800 -0.004 0.000 3.639 58 G HA2 -0.552 3.426 3.960 0.031 0.000 0.224 58 G HA3 -0.552 3.408 3.960 0.000 0.000 0.224 58 G C 1.209 176.112 174.900 0.006 0.000 1.339 58 G CA 2.015 47.120 45.100 0.009 0.000 0.933 58 G HN -0.214 8.077 8.290 0.000 0.000 0.568 59 D N 2.707 123.100 120.400 -0.011 0.000 2.103 59 D HA -0.123 4.515 4.640 -0.002 0.000 0.199 59 D C 0.980 177.283 176.300 0.006 0.000 0.978 59 D CA 2.201 56.194 54.000 -0.012 0.000 0.829 59 D CB -0.024 40.748 40.800 -0.046 0.000 0.981 59 D HN 0.255 8.519 8.370 -0.020 0.094 0.464 60 G N -2.661 106.139 108.800 -0.001 0.000 3.295 60 G HA2 -0.049 4.042 3.960 0.096 0.000 0.231 60 G HA3 -0.049 3.922 3.960 0.019 0.000 0.231 60 G C -1.954 172.902 174.900 -0.074 0.000 1.277 60 G CA 0.002 45.110 45.100 0.014 0.000 1.013 60 G HN 0.169 8.449 8.290 -0.017 0.000 0.509 61 V N -2.621 117.273 119.914 -0.034 0.000 2.969 61 V HA 0.232 4.388 4.120 -0.085 -0.087 0.304 61 V C -2.074 174.023 176.094 0.005 0.000 1.192 61 V CA -0.736 61.545 62.300 -0.032 0.000 0.962 61 V CB 3.781 35.614 31.823 0.017 0.000 1.045 61 V HN -0.786 7.175 8.190 -0.006 0.225 0.428 62 Q N 3.172 122.963 119.800 -0.016 0.000 2.345 62 Q HA 0.397 4.745 4.340 0.012 0.000 0.275 62 Q C -2.040 173.919 176.000 -0.069 0.000 1.063 62 Q CA -2.168 53.626 55.803 -0.016 0.000 0.819 62 Q CB 5.246 33.975 28.738 -0.016 0.000 1.356 62 Q HN 0.839 8.998 8.270 -0.043 0.085 0.418 63 L N 5.971 127.151 121.223 -0.071 0.000 2.328 63 L HA 0.229 4.411 4.340 -0.262 0.000 0.280 63 L C 0.314 177.129 176.870 -0.092 0.000 1.111 63 L CA -0.373 54.376 54.840 -0.151 0.000 0.909 63 L CB -0.361 41.628 42.059 -0.118 0.000 1.277 63 L HN 0.555 8.772 8.230 -0.021 0.000 0.433 64 V N 1.958 121.817 119.914 -0.091 0.000 2.453 64 V HA -0.133 3.963 4.120 -0.039 0.000 0.247 64 V C -0.203 175.861 176.094 -0.050 0.000 1.048 64 V CA 0.977 63.244 62.300 -0.055 0.000 1.049 64 V CB 0.488 32.285 31.823 -0.045 0.000 0.672 64 V HN -0.309 7.813 8.190 -0.114 0.000 0.457 65 N N -4.265 114.395 118.700 -0.067 0.000 2.961 65 N HA 0.136 4.853 4.740 -0.038 0.000 0.245 65 N C -2.435 173.041 175.510 -0.057 0.000 1.404 65 N CA -0.369 52.653 53.050 -0.047 0.000 0.880 65 N CB 3.757 42.227 38.487 -0.028 0.000 1.461 65 N HN -0.623 7.700 8.380 -0.094 0.000 0.510 66 V N -0.836 119.058 119.914 -0.034 0.000 3.023 66 V HA 0.595 4.885 4.120 -0.026 -0.186 0.294 66 V C -1.980 174.109 176.094 -0.008 0.000 1.324 66 V CA -0.522 61.762 62.300 -0.026 0.000 0.979 66 V CB 4.228 36.032 31.823 -0.031 0.000 1.093 66 V HN 0.237 8.413 8.190 -0.024 0.000 0.434 67 Q N 5.281 125.084 119.800 0.005 0.000 2.565 67 Q HA 0.527 4.861 4.340 -0.011 0.000 0.294 67 Q C -2.161 173.826 176.000 -0.022 0.000 1.005 67 Q CA -1.425 54.379 55.803 0.002 0.000 0.771 67 Q CB 4.801 33.557 28.738 0.030 0.000 1.486 67 Q HN 0.939 9.110 8.270 0.014 0.108 0.422 68 T N 0.411 114.913 114.554 -0.085 0.000 3.071 68 T HA 0.734 5.057 4.350 -0.266 -0.133 0.311 68 T C -1.289 173.180 174.700 -0.385 0.000 1.042 68 T CA -0.929 61.035 62.100 -0.228 0.000 1.028 68 T CB 2.207 70.980 68.868 -0.159 0.000 1.068 68 T HN 0.168 8.365 8.240 -0.070 0.000 0.451 69 G N 2.404 110.653 108.800 -0.919 0.000 2.695 69 G HA2 0.261 3.983 3.960 -0.397 0.000 0.290 69 G HA3 0.261 3.889 3.960 -0.555 0.000 0.290 69 G C -2.897 171.346 174.900 -1.096 0.000 1.410 69 G CA -0.562 44.049 45.100 -0.815 0.000 0.844 69 G HN 0.062 7.498 8.290 -1.423 0.000 0.478 70 S N -1.328 114.199 115.700 -0.288 0.000 2.608 70 S HA 0.740 5.326 4.470 -0.018 -0.128 0.291 70 S C -0.895 173.894 174.600 0.316 0.000 1.146 70 S CA -2.192 56.012 58.200 0.008 0.000 1.043 70 S CB 2.994 66.192 63.200 -0.003 0.000 1.037 70 S HN 0.014 8.238 8.310 -0.142 0.000 0.520 71 E N 0.983 121.372 120.200 0.315 0.000 2.454 71 E HA 0.332 4.776 4.350 0.158 0.000 0.279 71 E C -1.966 174.694 176.600 0.100 0.000 1.029 71 E CA -1.072 55.444 56.400 0.194 0.000 0.831 71 E CB 2.635 32.399 29.700 0.108 0.000 1.405 71 E HN 0.581 9.101 8.360 0.267 0.000 0.463 72 V N 0.796 120.740 119.914 0.051 0.000 2.498 72 V HA 0.279 4.594 4.120 0.037 -0.172 0.279 72 V C -0.101 176.005 176.094 0.020 0.000 1.048 72 V CA 0.329 62.648 62.300 0.032 0.000 0.967 72 V CB 0.304 32.138 31.823 0.019 0.000 0.988 72 V HN 0.270 8.482 8.190 0.038 0.000 0.473 73 R N 7.855 128.368 120.500 0.022 0.000 2.631 73 R HA 0.134 4.477 4.340 0.006 0.000 0.289 73 R C -1.251 175.056 176.300 0.012 0.000 1.303 73 R CA -0.018 56.090 56.100 0.014 0.000 0.989 73 R CB 1.213 31.525 30.300 0.021 0.000 1.208 73 R HN 0.913 9.080 8.270 0.025 0.118 0.461 74 D N 3.772 124.176 120.400 0.007 0.000 2.885 74 D HA -0.204 4.439 4.640 0.005 0.000 0.228 74 D C -1.039 175.266 176.300 0.007 0.000 1.091 74 D CA 0.707 54.711 54.000 0.007 0.000 0.763 74 D CB 0.048 40.853 40.800 0.008 0.000 1.092 74 D HN 0.308 8.681 8.370 0.005 0.000 0.439 75 R N -3.707 116.797 120.500 0.007 0.000 3.651 75 R HA -0.353 3.992 4.340 0.008 0.000 0.292 75 R C -1.784 174.522 176.300 0.010 0.000 1.161 75 R CA 0.948 57.053 56.100 0.008 0.000 0.787 75 R CB -0.992 29.312 30.300 0.006 0.000 1.249 75 R HN 0.288 8.562 8.270 0.007 0.000 0.476 76 R N -3.237 117.271 120.500 0.013 0.000 2.680 76 R HA 0.184 4.532 4.340 0.014 0.000 0.269 76 R C -2.001 174.312 176.300 0.022 0.000 1.026 76 R CA -1.511 54.598 56.100 0.015 0.000 0.889 76 R CB 3.086 33.394 30.300 0.014 0.000 1.241 76 R HN -0.405 7.851 8.270 0.014 0.022 0.463 77 R N 3.564 124.078 120.500 0.024 0.000 2.410 77 R HA 0.622 5.164 4.340 0.043 -0.176 0.288 77 R C -0.332 175.990 176.300 0.037 0.000 1.051 77 R CA 0.157 56.277 56.100 0.034 0.000 1.021 77 R CB 0.967 31.284 30.300 0.029 0.000 1.032 77 R HN 0.331 8.612 8.270 0.019 0.000 0.481 78 I N 4.416 125.020 120.570 0.057 0.000 2.994 78 I HA 0.423 4.615 4.170 0.036 0.000 0.306 78 I C -1.800 174.364 176.117 0.078 0.000 1.195 78 I CA -1.921 59.413 61.300 0.057 0.000 1.001 78 I CB 4.695 42.731 38.000 0.059 0.000 1.244 78 I HN 0.846 9.101 8.210 0.076 0.000 0.437 79 S N 3.691 119.417 115.700 0.044 0.000 2.586 79 S HA 0.209 4.648 4.470 -0.052 0.000 0.274 79 S C -1.350 173.287 174.600 0.063 0.000 1.281 79 S CA -0.332 57.865 58.200 -0.005 0.000 1.035 79 S CB 0.765 63.940 63.200 -0.041 0.000 0.962 79 S HN 0.002 8.330 8.310 0.031 0.000 0.512 80 Y N -2.260 118.038 120.300 -0.002 0.000 2.534 80 Y HA 0.822 5.502 4.550 -0.005 -0.132 0.345 80 Y C -2.915 172.984 175.900 -0.002 0.000 1.031 80 Y CA -2.207 55.891 58.100 -0.003 0.000 1.022 80 Y CB 3.191 41.650 38.460 -0.003 0.000 1.292 80 Y HN 0.685 8.707 8.280 -0.430 0.000 0.459 81 I N 1.142 121.832 120.570 0.199 0.000 2.509 81 I HA 0.495 4.779 4.170 -0.001 -0.115 0.293 81 I C -2.335 173.893 176.117 0.186 0.000 1.020 81 I CA -2.708 58.655 61.300 0.105 0.000 1.088 81 I CB 4.003 42.030 38.000 0.046 0.000 1.267 81 I HN -0.090 8.260 8.210 0.233 0.000 0.430 82 L N 7.360 128.671 121.223 0.147 0.000 2.277 82 L HA 0.435 4.956 4.340 0.109 -0.116 0.284 82 L C -1.751 175.146 176.870 0.045 0.000 1.028 82 L CA -1.226 53.681 54.840 0.112 0.000 0.835 82 L CB 0.402 42.538 42.059 0.128 0.000 1.215 82 L HN 0.853 9.031 8.230 0.097 0.110 0.425 83 L N 5.375 126.613 121.223 0.025 0.000 2.280 83 L HA 0.393 4.710 4.340 -0.038 0.000 0.287 83 L C -2.408 174.429 176.870 -0.056 0.000 1.023 83 L CA -0.705 54.121 54.840 -0.025 0.000 0.819 83 L CB 2.966 45.019 42.059 -0.010 0.000 1.212 83 L HN 1.118 9.266 8.230 0.038 0.105 0.420 84 R N 5.003 125.448 120.500 -0.091 0.000 2.674 84 R HA 1.051 5.547 4.340 -0.061 -0.193 0.266 84 R C -1.556 174.644 176.300 -0.168 0.000 1.016 84 R CA -1.689 54.356 56.100 -0.092 0.000 1.062 84 R CB 3.323 33.585 30.300 -0.063 0.000 1.142 84 R HN 0.474 8.685 8.270 -0.098 0.000 0.517 85 L N -1.702 119.443 121.223 -0.130 0.000 2.653 85 L HA 0.403 4.735 4.340 -0.218 -0.123 0.257 85 L C -2.797 174.020 176.870 -0.089 0.000 0.969 85 L CA -0.006 54.736 54.840 -0.163 0.000 0.869 85 L CB 5.176 47.127 42.059 -0.180 0.000 1.439 85 L HN -0.067 8.114 8.230 -0.082 0.000 0.414 86 K N 1.216 121.567 120.400 -0.082 0.000 2.468 86 K HA 0.579 5.064 4.320 -0.035 -0.186 0.252 86 K C -2.257 174.306 176.600 -0.061 0.000 0.932 86 K CA -2.398 53.859 56.287 -0.050 0.000 0.794 86 K CB 4.064 36.543 32.500 -0.034 0.000 1.241 86 K HN 1.116 9.180 8.250 -0.100 0.127 0.428 87 R N 5.251 125.709 120.500 -0.070 0.000 2.368 87 R HA 0.121 4.366 4.340 -0.158 0.000 0.302 87 R C -0.910 175.364 176.300 -0.044 0.000 1.002 87 R CA -2.075 53.943 56.100 -0.136 0.000 0.929 87 R CB 0.517 30.627 30.300 -0.317 0.000 1.073 87 R HN -0.096 8.047 8.270 -0.037 0.105 0.464 88 V N 1.622 121.530 119.914 -0.010 0.000 3.643 88 V HA 0.123 4.273 4.120 0.050 0.000 0.280 88 V C -0.946 175.248 176.094 0.166 0.000 1.351 88 V CA -0.791 61.550 62.300 0.068 0.000 1.073 88 V CB -0.029 31.842 31.823 0.079 0.000 0.863 88 V HN 0.289 8.347 8.190 -0.032 0.113 0.436 89 Y N 0.000 120.286 120.300 -0.023 0.000 2.660 89 Y HA 0.000 4.606 4.550 0.094 0.000 0.201 89 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 89 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 89 Y HN 0.000 8.254 8.280 0.041 0.050 0.758