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 2h41_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSHLVAT SESVTEITAS SFVVSWVSAS DTVSGFRVEY ELSEEGDEPQ DATA SEQUENCE YLDLPSTATS VNIPDLLPGR KYIVNVYQIS EDGEQSLILS TSQTT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 1 G C 0.000 174.979 174.900 0.132 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 P HA 0.104 4.769 4.420 0.408 0.000 0.256 2 P C 0.264 177.909 177.300 0.575 0.000 1.335 2 P CA -0.448 62.870 63.100 0.364 0.000 0.808 2 P CB -0.006 31.782 31.700 0.147 0.000 1.305 3 L N -4.797 116.326 121.223 -0.167 0.000 4.439 3 L HA -0.473 3.592 4.340 -0.458 0.000 0.507 3 L C 0.605 177.471 176.870 -0.006 0.000 0.968 3 L CA 1.242 55.626 54.840 -0.759 0.000 0.963 3 L CB -2.846 37.473 42.059 -2.900 0.000 1.815 3 L HN 0.029 8.038 8.230 -0.159 0.126 1.109 4 G N -5.331 103.557 108.800 0.146 0.000 2.168 4 G HA2 -0.332 3.594 3.960 0.092 0.000 0.257 4 G HA3 -0.332 3.671 3.960 0.073 0.000 0.257 4 G C -0.042 174.968 174.900 0.184 0.000 0.997 4 G CA 0.711 45.887 45.100 0.127 0.000 0.708 4 G HN -0.047 8.171 8.290 0.142 0.157 0.520 5 S N -0.050 115.869 115.700 0.364 0.000 1.291 5 S HA -0.235 4.164 4.470 -0.118 0.000 0.252 5 S C -0.588 174.054 174.600 0.069 0.000 0.669 5 S CA 1.331 59.584 58.200 0.089 0.000 1.038 5 S CB -0.703 62.522 63.200 0.041 0.000 1.076 5 S HN 0.572 9.038 8.310 0.645 0.231 0.489 6 H N -1.576 117.488 119.070 -0.010 0.000 3.010 6 H HA -0.365 4.186 4.556 -0.010 0.000 0.272 6 H C 0.264 175.585 175.328 -0.012 0.000 1.151 6 H CA 0.814 56.856 56.048 -0.011 0.000 1.159 6 H CB -2.370 27.386 29.762 -0.011 0.000 1.295 6 H HN -0.131 8.278 8.280 0.444 0.138 0.344 7 L N -6.596 114.672 121.223 0.076 0.000 4.612 7 L HA -0.547 3.787 4.340 -0.011 0.000 0.463 7 L C 1.764 178.639 176.870 0.008 0.000 1.024 7 L CA 1.351 56.202 54.840 0.017 0.000 0.934 7 L CB -3.119 38.952 42.059 0.021 0.000 1.653 7 L HN 0.392 8.608 8.230 0.078 0.061 1.136 8 V N -1.724 118.222 119.914 0.053 0.000 2.519 8 V HA -0.678 3.439 4.120 0.112 0.070 0.216 8 V C 0.601 176.698 176.094 0.006 0.000 1.118 8 V CA 3.176 65.503 62.300 0.044 0.000 1.054 8 V CB 0.012 31.801 31.823 -0.057 0.000 1.093 8 V HN 0.026 7.661 8.190 0.141 0.639 0.472 9 A N -3.046 119.761 122.820 -0.022 0.000 1.970 9 A HA -0.312 3.988 4.320 -0.033 0.000 0.227 9 A C 0.473 178.050 177.584 -0.011 0.000 1.568 9 A CA 2.392 54.414 52.037 -0.025 0.000 0.813 9 A CB -0.266 18.716 19.000 -0.031 0.000 0.833 9 A HN 0.330 8.406 8.150 -0.039 0.051 0.492 10 T N -2.456 112.094 114.554 -0.006 0.000 14.212 10 T HA -0.309 4.043 4.350 0.004 0.000 0.419 10 T C -0.484 174.212 174.700 -0.007 0.000 1.442 10 T CA 0.205 62.304 62.100 -0.001 0.000 2.332 10 T CB -1.292 67.576 68.868 0.000 0.000 2.754 10 T HN -0.230 8.006 8.240 -0.007 0.000 0.210 11 S N 5.643 121.338 115.700 -0.008 0.000 3.225 11 S HA -0.211 4.255 4.470 -0.007 0.000 0.378 11 S C -0.184 174.408 174.600 -0.013 0.000 1.190 11 S CA 0.810 59.004 58.200 -0.010 0.000 1.104 11 S CB 0.115 63.308 63.200 -0.012 0.000 0.795 11 S HN 0.122 8.427 8.310 -0.008 0.000 0.517 12 E N 4.494 124.689 120.200 -0.009 0.000 0.794 12 E HA -0.305 4.038 4.350 -0.012 0.000 0.205 12 E C 0.484 177.072 176.600 -0.019 0.000 0.535 12 E CA 0.438 56.831 56.400 -0.011 0.000 0.544 12 E CB -2.012 27.687 29.700 -0.003 0.000 1.012 12 E HN 0.400 8.756 8.360 -0.006 0.000 0.248 13 S N -4.055 111.629 115.700 -0.026 0.000 2.477 13 S HA -0.478 3.979 4.470 -0.037 -0.008 0.282 13 S C -0.655 173.922 174.600 -0.038 0.000 1.017 13 S CA 2.361 60.539 58.200 -0.037 0.000 0.992 13 S CB 0.250 63.423 63.200 -0.045 0.000 0.724 13 S HN 0.022 8.329 8.310 -0.024 -0.011 0.507 14 V N -2.516 117.382 119.914 -0.027 0.000 2.284 14 V HA 0.152 4.262 4.120 -0.017 0.000 0.274 14 V C -1.201 174.897 176.094 0.007 0.000 1.023 14 V CA -1.185 61.107 62.300 -0.013 0.000 0.808 14 V CB 0.184 31.996 31.823 -0.019 0.000 1.035 14 V HN -0.631 7.151 8.190 -0.023 0.395 0.445 15 T N 4.691 119.248 114.554 0.006 0.000 3.065 15 T HA -0.039 4.314 4.350 0.005 0.000 0.234 15 T C -0.197 174.512 174.700 0.015 0.000 1.017 15 T CA 1.348 63.451 62.100 0.005 0.000 1.292 15 T CB 1.560 70.424 68.868 -0.007 0.000 1.005 15 T HN 0.080 8.319 8.240 -0.001 0.000 0.423 16 E N 1.049 121.255 120.200 0.011 0.000 3.222 16 E HA -0.271 4.075 4.350 -0.007 0.000 0.256 16 E C 0.152 176.764 176.600 0.020 0.000 1.064 16 E CA 0.996 57.400 56.400 0.006 0.000 1.023 16 E CB -2.679 27.020 29.700 -0.001 0.000 1.032 16 E HN 0.233 8.595 8.360 0.004 0.000 0.430 17 I N -2.154 118.427 120.570 0.017 0.000 3.030 17 I HA -0.057 4.148 4.170 0.057 0.000 0.270 17 I C 0.209 176.318 176.117 -0.013 0.000 1.211 17 I CA 0.837 62.152 61.300 0.024 0.000 1.479 17 I CB 0.900 38.917 38.000 0.028 0.000 1.105 17 I HN 0.176 8.370 8.210 0.010 0.022 0.447 18 T N -0.091 114.449 114.554 -0.023 0.000 2.923 18 T HA -0.301 4.033 4.350 -0.026 0.000 0.304 18 T C 0.297 174.958 174.700 -0.065 0.000 1.044 18 T CA 1.570 63.648 62.100 -0.035 0.000 1.141 18 T CB 0.439 69.287 68.868 -0.032 0.000 1.023 18 T HN -0.637 7.565 8.240 -0.015 0.029 0.533 19 A N 3.093 125.875 122.820 -0.062 0.000 2.799 19 A HA -0.432 3.848 4.320 -0.066 0.000 0.274 19 A C -0.596 176.902 177.584 -0.144 0.000 1.393 19 A CA 1.520 53.504 52.037 -0.089 0.000 0.909 19 A CB -1.287 17.654 19.000 -0.098 0.000 1.012 19 A HN 0.543 8.667 8.150 -0.043 0.000 0.653 20 S N -8.214 107.415 115.700 -0.119 0.000 3.586 20 S HA -0.480 4.007 4.470 -0.057 -0.051 0.309 20 S C -0.294 174.094 174.600 -0.353 0.000 1.195 20 S CA 0.427 58.530 58.200 -0.162 0.000 0.895 20 S CB -1.741 61.355 63.200 -0.172 0.000 0.983 20 S HN 0.548 8.669 8.310 -0.072 0.145 0.563 21 S N 0.103 115.659 115.700 -0.240 0.000 2.572 21 S HA -0.061 4.339 4.470 -0.434 -0.190 0.262 21 S C -0.275 174.285 174.600 -0.067 0.000 1.375 21 S CA 1.207 59.249 58.200 -0.264 0.000 0.996 21 S CB 1.277 64.403 63.200 -0.124 0.000 0.892 21 S HN -0.139 7.850 8.310 -0.150 0.231 0.562 22 F N -0.825 119.030 119.950 -0.160 0.000 2.576 22 F HA 0.319 4.791 4.527 -0.091 0.000 0.313 22 F C -1.136 174.607 175.800 -0.094 0.000 1.078 22 F CA -1.559 56.367 58.000 -0.122 0.000 0.921 22 F CB 4.556 43.467 39.000 -0.149 0.000 1.232 22 F HN -0.035 8.100 8.300 -0.095 0.109 0.459 23 V N 3.494 123.479 119.914 0.119 0.000 2.325 23 V HA 0.342 4.645 4.120 0.035 -0.162 0.280 23 V C -1.420 174.674 176.094 0.001 0.000 1.016 23 V CA -0.707 61.612 62.300 0.032 0.000 0.818 23 V CB 1.370 33.190 31.823 -0.004 0.000 1.019 23 V HN 0.223 8.466 8.190 0.089 0.000 0.434 24 V N 8.908 128.848 119.914 0.043 0.000 2.513 24 V HA 0.315 4.443 4.120 0.014 0.000 0.299 24 V C -1.348 174.759 176.094 0.023 0.000 1.035 24 V CA -2.275 60.070 62.300 0.074 0.000 0.889 24 V CB 2.803 34.733 31.823 0.178 0.000 0.988 24 V HN 0.397 8.635 8.190 0.080 0.000 0.440 25 S N 4.196 119.872 115.700 -0.041 0.000 2.568 25 S HA 0.485 4.579 4.470 -0.794 -0.100 0.293 25 S C -1.390 173.167 174.600 -0.072 0.000 1.089 25 S CA -1.167 56.838 58.200 -0.325 0.000 0.945 25 S CB 2.491 65.501 63.200 -0.317 0.000 1.077 25 S HN -0.095 8.217 8.310 0.005 0.000 0.485 26 W N 1.394 122.606 121.300 -0.146 0.000 3.483 26 W HA 0.349 4.949 4.660 -0.099 0.000 0.378 26 W C -2.662 173.773 176.519 -0.139 0.000 1.097 26 W CA -1.481 55.783 57.345 -0.134 0.000 1.075 26 W CB -0.121 29.252 29.460 -0.145 0.000 1.534 26 W HN 0.370 7.770 8.180 -1.301 0.000 0.610 27 V N 0.187 120.253 119.914 0.254 0.000 2.487 27 V HA 0.256 4.377 4.120 0.001 0.000 0.298 27 V C 0.292 176.552 176.094 0.278 0.000 1.028 27 V CA -1.914 60.468 62.300 0.137 0.000 0.860 27 V CB 2.049 33.927 31.823 0.091 0.000 0.991 27 V HN 0.131 8.552 8.190 0.384 0.000 0.427 28 S N 7.981 123.825 115.700 0.239 0.000 3.737 28 S HA -0.215 4.707 4.470 0.754 0.000 0.182 28 S C 0.904 175.693 174.600 0.315 0.000 1.072 28 S CA -0.046 58.425 58.200 0.452 0.000 1.014 28 S CB -2.086 61.378 63.200 0.439 0.000 1.471 28 S HN 0.806 9.181 8.310 0.108 0.000 0.447 29 A N 2.579 125.558 122.820 0.264 0.000 2.283 29 A HA -0.219 4.177 4.320 0.127 0.000 0.201 29 A C -0.638 177.028 177.584 0.138 0.000 1.382 29 A CA 1.081 53.215 52.037 0.163 0.000 0.900 29 A CB -1.146 17.934 19.000 0.133 0.000 0.732 29 A HN 1.144 9.385 8.150 0.299 0.088 0.552 30 S N -4.437 111.359 115.700 0.161 0.000 2.639 30 S HA -0.003 4.514 4.470 0.079 0.000 0.319 30 S C -1.331 173.334 174.600 0.107 0.000 0.991 30 S CA -0.647 57.615 58.200 0.103 0.000 0.858 30 S CB 1.332 64.571 63.200 0.066 0.000 1.068 30 S HN 0.224 8.402 8.310 0.218 0.263 0.458 31 D N 3.834 124.279 120.400 0.075 0.000 2.349 31 D HA 0.078 4.776 4.640 0.097 0.000 0.215 31 D C 0.693 177.014 176.300 0.036 0.000 1.016 31 D CA 1.133 55.174 54.000 0.068 0.000 0.870 31 D CB 0.159 40.992 40.800 0.054 0.000 0.917 31 D HN 0.506 8.913 8.370 0.061 0.000 0.524 32 T N -7.428 107.136 114.554 0.017 0.000 3.129 32 T HA -0.145 4.204 4.350 -0.001 0.000 0.251 32 T C -0.347 174.329 174.700 -0.040 0.000 1.117 32 T CA -0.351 61.746 62.100 -0.006 0.000 1.034 32 T CB -0.038 68.827 68.868 -0.005 0.000 0.968 32 T HN -0.382 7.817 8.240 0.024 0.056 0.526 33 V N 1.631 121.505 119.914 -0.067 0.000 2.655 33 V HA -0.320 3.831 4.120 -0.183 -0.141 0.300 33 V C -0.377 175.618 176.094 -0.164 0.000 1.044 33 V CA 1.314 63.502 62.300 -0.187 0.000 1.095 33 V CB 0.353 31.946 31.823 -0.384 0.000 0.952 33 V HN -0.793 7.303 8.190 -0.026 0.079 0.485 34 S N 5.467 121.065 115.700 -0.171 0.000 2.503 34 S HA 0.115 4.548 4.470 -0.061 0.000 0.215 34 S C -0.733 173.803 174.600 -0.107 0.000 1.003 34 S CA 1.484 59.623 58.200 -0.101 0.000 0.910 34 S CB 1.523 64.681 63.200 -0.070 0.000 0.790 34 S HN 1.256 9.305 8.310 -0.192 0.146 0.514 35 G N -1.075 107.585 108.800 -0.235 0.000 2.349 35 G HA2 0.198 4.158 3.960 -0.025 0.000 0.294 35 G HA3 0.198 4.133 3.960 -0.042 0.001 0.294 35 G C -3.437 171.220 174.900 -0.405 0.000 1.380 35 G CA 0.694 45.698 45.100 -0.160 0.000 0.811 35 G HN -0.768 7.264 8.290 -0.361 0.042 0.519 36 F N -2.273 117.754 119.950 0.129 0.000 2.561 36 F HA 0.840 5.541 4.527 0.076 -0.128 0.321 36 F C -1.552 174.311 175.800 0.104 0.000 1.065 36 F CA -1.396 56.676 58.000 0.120 0.000 0.934 36 F CB 5.458 44.600 39.000 0.236 0.000 1.215 36 F HN 1.051 9.399 8.300 0.313 0.140 0.471 37 R N 1.895 122.554 120.500 0.265 0.000 2.502 37 R HA 0.847 5.570 4.340 0.241 -0.238 0.300 37 R C -1.837 174.614 176.300 0.251 0.000 0.984 37 R CA -1.233 55.012 56.100 0.242 0.000 0.882 37 R CB 3.626 34.041 30.300 0.191 0.000 1.180 37 R HN 1.094 9.416 8.270 0.259 0.104 0.444 38 V N 6.862 126.922 119.914 0.242 0.000 2.483 38 V HA 0.416 4.732 4.120 0.080 -0.148 0.295 38 V C -1.735 174.557 176.094 0.330 0.000 1.035 38 V CA -0.666 61.755 62.300 0.203 0.000 0.896 38 V CB 2.296 34.227 31.823 0.180 0.000 0.986 38 V HN 1.012 9.247 8.190 0.267 0.115 0.447 39 E N 6.766 127.153 120.200 0.312 0.000 2.224 39 E HA 1.046 5.657 4.350 -0.058 -0.296 0.265 39 E C -1.772 174.936 176.600 0.180 0.000 0.878 39 E CA -2.669 53.832 56.400 0.168 0.000 0.759 39 E CB 3.885 33.768 29.700 0.304 0.000 1.164 39 E HN 0.186 8.695 8.360 0.248 0.000 0.414 40 Y N 2.090 122.379 120.300 -0.019 0.000 2.457 40 Y HA 1.205 6.156 4.550 0.113 -0.334 0.343 40 Y C -2.086 173.864 175.900 0.084 0.000 0.994 40 Y CA -2.787 55.357 58.100 0.073 0.000 1.031 40 Y CB 3.192 41.707 38.460 0.091 0.000 1.246 40 Y HN 0.061 7.926 8.280 -0.692 0.000 0.449 41 E N 0.864 121.184 120.200 0.201 0.000 2.433 41 E HA 0.448 4.852 4.350 0.091 0.000 0.278 41 E C -2.193 174.466 176.600 0.099 0.000 0.976 41 E CA -2.417 54.045 56.400 0.103 0.000 0.793 41 E CB 4.431 34.111 29.700 -0.035 0.000 1.311 41 E HN -0.056 8.470 8.360 0.277 0.000 0.460 42 L N 1.380 122.542 121.223 -0.102 0.000 2.418 42 L HA 0.184 4.246 4.340 -0.752 -0.173 0.274 42 L C 1.259 178.023 176.870 -0.176 0.000 1.135 42 L CA 0.227 54.846 54.840 -0.369 0.000 0.870 42 L CB 0.190 42.035 42.059 -0.357 0.000 1.154 42 L HN 0.563 8.761 8.230 -0.053 0.000 0.462 43 S N 3.627 119.232 115.700 -0.158 0.000 2.555 43 S HA -0.105 4.345 4.470 -0.034 0.000 0.230 43 S C 0.650 175.209 174.600 -0.067 0.000 0.978 43 S CA 1.884 60.045 58.200 -0.065 0.000 0.934 43 S CB 0.164 63.349 63.200 -0.026 0.000 0.766 43 S HN 0.838 8.886 8.310 -0.230 0.124 0.533 44 E N 1.455 121.593 120.200 -0.104 0.000 2.176 44 E HA -0.094 4.225 4.350 -0.051 0.000 0.194 44 E C 1.324 177.883 176.600 -0.067 0.000 0.947 44 E CA 0.758 57.114 56.400 -0.074 0.000 0.960 44 E CB -0.114 29.539 29.700 -0.079 0.000 1.002 44 E HN -0.333 7.854 8.360 -0.163 0.075 0.479 45 E N -1.674 118.474 120.200 -0.086 0.000 2.110 45 E HA -0.233 4.089 4.350 -0.046 0.000 0.193 45 E C 1.031 177.599 176.600 -0.052 0.000 0.988 45 E CA 0.935 57.298 56.400 -0.062 0.000 0.804 45 E CB 0.097 29.757 29.700 -0.067 0.000 0.745 45 E HN 0.172 8.461 8.360 -0.119 0.000 0.458 46 G N -0.139 108.623 108.800 -0.064 0.000 2.162 46 G HA2 -0.392 3.658 3.960 -0.045 0.000 0.260 46 G HA3 -0.392 3.548 3.960 -0.033 0.000 0.260 46 G C -0.921 173.955 174.900 -0.041 0.000 0.976 46 G CA -0.140 44.934 45.100 -0.045 0.000 0.655 46 G HN -0.494 7.727 8.290 -0.090 0.016 0.533 47 D N -0.706 119.667 120.400 -0.045 0.000 2.027 47 D HA -0.251 4.374 4.640 -0.026 0.000 0.227 47 D C 0.060 176.335 176.300 -0.042 0.000 1.419 47 D CA 0.949 54.929 54.000 -0.033 0.000 0.910 47 D CB 0.671 41.458 40.800 -0.021 0.000 1.499 47 D HN -0.384 7.885 8.370 -0.056 0.067 0.569 48 E N -3.064 117.109 120.200 -0.045 0.000 2.313 48 E HA 0.098 4.418 4.350 -0.050 0.000 0.276 48 E C -1.939 174.574 176.600 -0.145 0.000 1.031 48 E CA -1.973 54.388 56.400 -0.065 0.000 0.857 48 E CB -0.173 29.501 29.700 -0.044 0.000 1.040 48 E HN 0.243 8.582 8.360 -0.034 0.000 0.408 49 P HA -0.011 4.162 4.420 -0.412 0.000 0.275 49 P C -1.002 175.860 177.300 -0.729 0.000 1.228 49 P CA -0.532 62.306 63.100 -0.437 0.000 0.786 49 P CB 0.793 32.277 31.700 -0.360 0.000 0.927 50 Q N 1.570 120.740 119.800 -1.050 0.000 2.345 50 Q HA 0.370 4.331 4.340 -0.633 0.000 0.268 50 Q C -1.201 174.172 176.000 -1.045 0.000 1.054 50 Q CA -0.870 54.348 55.803 -0.975 0.000 0.835 50 Q CB 4.096 32.258 28.738 -0.960 0.000 1.339 50 Q HN -0.039 7.555 8.270 -1.126 0.000 0.447 51 Y N -0.610 119.639 120.300 -0.084 0.000 2.446 51 Y HA 0.979 5.837 4.550 0.068 -0.267 0.345 51 Y C 0.128 176.101 175.900 0.123 0.000 0.984 51 Y CA -1.861 56.262 58.100 0.038 0.000 1.058 51 Y CB 2.946 41.416 38.460 0.016 0.000 1.220 51 Y HN 0.104 8.331 8.280 -0.088 0.000 0.455 52 L N 2.135 123.553 121.223 0.324 0.000 2.381 52 L HA 0.298 4.773 4.340 0.226 0.000 0.274 52 L C -1.675 175.338 176.870 0.240 0.000 0.988 52 L CA -1.235 53.762 54.840 0.261 0.000 0.824 52 L CB 2.791 45.008 42.059 0.264 0.000 1.263 52 L HN 0.816 9.153 8.230 0.350 0.103 0.410 53 D N 4.203 124.720 120.400 0.195 0.000 2.193 53 D HA 0.798 5.770 4.640 0.202 -0.211 0.244 53 D C -0.813 175.605 176.300 0.197 0.000 1.064 53 D CA -0.440 53.669 54.000 0.181 0.000 0.845 53 D CB 1.573 42.448 40.800 0.125 0.000 1.148 53 D HN 0.084 8.558 8.370 0.173 0.000 0.464 54 L N 1.434 122.813 121.223 0.259 0.000 2.333 54 L HA 0.639 5.105 4.340 0.210 0.000 0.263 54 L C -2.041 175.010 176.870 0.302 0.000 1.014 54 L CA -3.487 51.523 54.840 0.284 0.000 0.820 54 L CB 2.430 44.714 42.059 0.374 0.000 1.352 54 L HN 0.799 9.083 8.230 0.292 0.121 0.421 55 P HA 0.238 4.749 4.420 0.152 0.000 0.272 55 P C 0.835 178.348 177.300 0.356 0.000 1.230 55 P CA -0.838 62.392 63.100 0.216 0.000 0.788 55 P CB 0.538 32.327 31.700 0.148 0.000 0.949 56 S N -0.341 115.487 115.700 0.214 0.000 2.493 56 S HA -0.326 4.217 4.470 0.121 0.000 0.243 56 S C 0.628 175.487 174.600 0.431 0.000 0.991 56 S CA 2.993 61.338 58.200 0.240 0.000 0.957 56 S CB -0.648 62.582 63.200 0.049 0.000 0.756 56 S HN 0.394 8.775 8.310 0.118 0.000 0.521 57 T N -5.020 109.702 114.554 0.280 0.000 3.081 57 T HA -0.024 4.429 4.350 0.172 0.000 0.250 57 T C -0.990 173.783 174.700 0.122 0.000 1.100 57 T CA -0.640 61.566 62.100 0.177 0.000 1.038 57 T CB 0.171 69.099 68.868 0.099 0.000 0.962 57 T HN -0.416 7.884 8.240 0.231 0.079 0.516 58 A N 2.087 125.018 122.820 0.185 0.000 2.363 58 A HA 0.122 4.404 4.320 -0.062 0.000 0.270 58 A C -0.771 176.632 177.584 -0.302 0.000 1.121 58 A CA 0.091 52.132 52.037 0.008 0.000 0.800 58 A CB 0.918 20.001 19.000 0.139 0.000 1.052 58 A HN 0.073 8.238 8.150 0.349 0.195 0.493 59 T N -3.336 110.877 114.554 -0.569 0.000 3.275 59 T HA 0.067 3.527 4.350 -1.483 0.000 0.298 59 T C -1.701 172.024 174.700 -1.625 0.000 0.988 59 T CA -0.789 60.633 62.100 -1.131 0.000 0.936 59 T CB 0.397 68.874 68.868 -0.652 0.000 1.159 59 T HN 0.245 8.226 8.240 -0.433 0.000 0.519 60 S N 0.242 115.179 115.700 -1.271 0.000 2.558 60 S HA 0.646 4.424 4.470 -1.419 -0.159 0.277 60 S C -2.774 171.553 174.600 -0.455 0.000 1.143 60 S CA -0.371 57.234 58.200 -0.991 0.000 0.865 60 S CB 2.611 65.487 63.200 -0.541 0.000 1.102 60 S HN -0.814 6.993 8.310 -0.838 0.000 0.454 61 V N 0.147 119.952 119.914 -0.182 0.000 3.120 61 V HA 0.317 4.430 4.120 -0.012 0.000 0.303 61 V C -2.727 173.390 176.094 0.040 0.000 1.238 61 V CA -1.222 61.097 62.300 0.031 0.000 1.008 61 V CB 3.674 35.639 31.823 0.237 0.000 1.064 61 V HN 0.740 8.825 8.190 -0.175 0.000 0.434 62 N N 5.232 123.940 118.700 0.013 0.000 2.424 62 N HA 0.648 5.640 4.740 0.011 -0.244 0.271 62 N C -0.736 174.743 175.510 -0.052 0.000 0.985 62 N CA -1.264 51.781 53.050 -0.008 0.000 0.921 62 N CB 1.488 39.962 38.487 -0.022 0.000 1.149 62 N HN 0.085 8.472 8.380 0.012 0.000 0.492 63 I N 5.402 125.906 120.570 -0.110 0.000 2.287 63 I HA 0.449 4.449 4.170 -0.284 0.000 0.290 63 I C -2.065 173.843 176.117 -0.349 0.000 1.069 63 I CA -2.820 58.294 61.300 -0.311 0.000 1.237 63 I CB -0.278 37.398 38.000 -0.540 0.000 1.418 63 I HN 0.664 8.736 8.210 -0.041 0.113 0.481 64 P HA 0.342 4.624 4.420 -0.230 0.000 0.301 64 P C -0.508 176.649 177.300 -0.239 0.000 1.309 64 P CA -1.059 61.909 63.100 -0.220 0.000 0.782 64 P CB 1.267 32.895 31.700 -0.120 0.000 1.282 65 D N -5.415 114.881 120.400 -0.175 0.000 2.870 65 D HA -0.414 4.168 4.640 -0.097 0.000 0.228 65 D C -0.481 175.707 176.300 -0.186 0.000 1.147 65 D CA 1.323 55.246 54.000 -0.129 0.000 0.757 65 D CB -1.286 39.478 40.800 -0.060 0.000 1.091 65 D HN 0.281 8.561 8.370 -0.150 0.000 0.429 66 L N -3.370 117.655 121.223 -0.330 0.000 2.375 66 L HA -0.089 3.937 4.340 -0.524 0.000 0.271 66 L C -0.791 175.951 176.870 -0.214 0.000 1.107 66 L CA -0.587 53.957 54.840 -0.493 0.000 0.806 66 L CB 1.001 42.502 42.059 -0.931 0.000 1.146 66 L HN -0.637 7.373 8.230 -0.334 0.020 0.447 67 L N 2.320 123.547 121.223 0.006 0.000 2.283 67 L HA 0.322 4.688 4.340 0.044 0.000 0.287 67 L C -2.243 174.701 176.870 0.124 0.000 1.073 67 L CA -2.471 52.441 54.840 0.120 0.000 0.822 67 L CB -0.062 42.127 42.059 0.218 0.000 1.186 67 L HN 0.266 8.574 8.230 0.130 0.000 0.436 68 P HA -0.147 4.306 4.420 0.054 0.000 0.266 68 P C 0.012 177.359 177.300 0.078 0.000 1.195 68 P CA 0.539 63.671 63.100 0.054 0.000 0.768 68 P CB 0.324 32.039 31.700 0.025 0.000 0.838 69 G N 0.685 109.541 108.800 0.093 0.000 2.147 69 G HA2 -0.421 3.585 3.960 0.077 0.000 0.244 69 G HA3 -0.421 3.572 3.960 0.055 0.000 0.244 69 G C -0.823 174.123 174.900 0.077 0.000 1.005 69 G CA 0.329 45.475 45.100 0.076 0.000 0.713 69 G HN 0.108 8.463 8.290 0.107 0.000 0.515 70 R N -1.288 119.289 120.500 0.128 0.000 2.807 70 R HA 0.388 4.722 4.340 -0.010 0.000 0.276 70 R C -1.625 174.735 176.300 0.099 0.000 0.979 70 R CA -2.515 53.615 56.100 0.050 0.000 0.928 70 R CB 3.204 33.495 30.300 -0.014 0.000 1.191 70 R HN 0.022 8.371 8.270 0.191 0.036 0.471 71 K N 2.314 122.677 120.400 -0.062 0.000 2.185 71 K HA 0.671 5.329 4.320 0.238 -0.196 0.269 71 K C -0.750 175.773 176.600 -0.128 0.000 0.987 71 K CA -0.799 55.513 56.287 0.041 0.000 0.865 71 K CB 1.859 34.372 32.500 0.022 0.000 1.090 71 K HN 0.354 8.521 8.250 -0.137 0.000 0.450 72 Y N 4.347 124.770 120.300 0.205 0.000 2.485 72 Y HA 0.685 5.512 4.550 0.154 -0.185 0.345 72 Y C -0.538 175.473 175.900 0.185 0.000 0.998 72 Y CA -1.619 56.609 58.100 0.214 0.000 1.059 72 Y CB 4.359 43.005 38.460 0.310 0.000 1.234 72 Y HN 0.783 9.394 8.280 0.551 0.000 0.461 73 I N 0.892 121.637 120.570 0.291 0.000 2.354 73 I HA 0.083 4.351 4.170 0.163 0.000 0.292 73 I C -1.372 174.881 176.117 0.226 0.000 0.989 73 I CA -0.379 61.038 61.300 0.194 0.000 1.188 73 I CB 1.166 39.237 38.000 0.117 0.000 1.342 73 I HN 0.963 9.236 8.210 0.282 0.107 0.457 74 V N 7.973 127.990 119.914 0.173 0.000 2.459 74 V HA 0.675 5.140 4.120 0.221 -0.212 0.295 74 V C -1.324 174.792 176.094 0.036 0.000 1.029 74 V CA -1.739 60.653 62.300 0.153 0.000 0.874 74 V CB 2.069 33.980 31.823 0.147 0.000 0.985 74 V HN 0.963 9.123 8.190 0.130 0.108 0.438 75 N N 6.913 125.608 118.700 -0.008 0.000 2.430 75 N HA 0.647 5.414 4.740 -0.274 -0.190 0.290 75 N C -1.435 173.761 175.510 -0.524 0.000 1.063 75 N CA -0.706 52.189 53.050 -0.258 0.000 0.883 75 N CB 3.630 42.025 38.487 -0.155 0.000 1.465 75 N HN 0.442 8.871 8.380 0.082 0.000 0.493 76 V N 3.535 123.032 119.914 -0.696 0.000 2.394 76 V HA 0.299 4.212 4.120 -0.569 -0.135 0.282 76 V C -1.363 174.241 176.094 -0.818 0.000 1.031 76 V CA -1.167 60.667 62.300 -0.777 0.000 0.881 76 V CB 0.014 31.163 31.823 -1.123 0.000 0.982 76 V HN 1.091 8.822 8.190 -0.577 0.114 0.451 77 Y N 5.563 125.778 120.300 -0.141 0.000 2.393 77 Y HA 0.456 5.182 4.550 -0.054 -0.208 0.341 77 Y C -1.090 174.807 175.900 -0.005 0.000 0.988 77 Y CA -2.292 55.775 58.100 -0.055 0.000 1.078 77 Y CB 2.955 41.396 38.460 -0.032 0.000 1.203 77 Y HN 1.049 9.294 8.280 -0.057 0.000 0.453 78 Q N 1.999 121.865 119.800 0.110 0.000 2.271 78 Q HA 0.572 4.813 4.340 -0.334 -0.101 0.258 78 Q C -1.138 174.768 176.000 -0.156 0.000 0.936 78 Q CA -1.415 54.305 55.803 -0.138 0.000 0.909 78 Q CB 2.624 31.302 28.738 -0.099 0.000 1.253 78 Q HN 0.411 8.751 8.270 0.117 0.000 0.440 79 I N 6.560 126.969 120.570 -0.268 0.000 2.315 79 I HA 0.633 4.970 4.170 -0.101 -0.227 0.291 79 I C -0.334 175.684 176.117 -0.166 0.000 1.006 79 I CA -1.377 59.827 61.300 -0.161 0.000 1.265 79 I CB 1.039 38.963 38.000 -0.127 0.000 1.387 79 I HN 1.113 8.944 8.210 -0.453 0.107 0.475 80 S N 7.333 122.971 115.700 -0.103 0.000 2.645 80 S HA 0.362 4.918 4.470 -0.093 -0.142 0.266 80 S C 1.873 176.434 174.600 -0.064 0.000 1.258 80 S CA -1.528 56.624 58.200 -0.080 0.000 0.990 80 S CB 1.581 64.751 63.200 -0.050 0.000 0.967 80 S HN 0.633 8.894 8.310 -0.081 0.000 0.556 81 E N 0.195 120.366 120.200 -0.048 0.000 2.396 81 E HA -0.248 4.079 4.350 -0.039 0.000 0.200 81 E C 0.220 176.800 176.600 -0.033 0.000 1.023 81 E CA 2.054 58.432 56.400 -0.037 0.000 0.857 81 E CB -0.192 29.492 29.700 -0.025 0.000 0.775 81 E HN 0.252 8.585 8.360 -0.044 0.000 0.525 82 D N -3.797 116.582 120.400 -0.034 0.000 2.349 82 D HA -0.017 4.607 4.640 -0.027 0.000 0.214 82 D C 0.777 177.055 176.300 -0.037 0.000 1.063 82 D CA -0.837 53.144 54.000 -0.031 0.000 0.847 82 D CB -0.379 40.405 40.800 -0.026 0.000 0.933 82 D HN -0.638 7.642 8.370 -0.037 0.067 0.513 83 G N -0.255 108.517 108.800 -0.046 0.000 2.141 83 G HA2 -0.473 3.452 3.960 -0.058 0.000 0.242 83 G HA3 -0.473 3.457 3.960 -0.050 0.000 0.242 83 G C -0.489 174.376 174.900 -0.058 0.000 0.982 83 G CA 0.024 45.092 45.100 -0.053 0.000 0.662 83 G HN -0.087 7.974 8.290 -0.049 0.200 0.527 84 E N 0.849 121.018 120.200 -0.051 0.000 2.313 84 E HA 0.110 4.429 4.350 -0.051 0.000 0.276 84 E C -0.791 175.782 176.600 -0.045 0.000 1.031 84 E CA -0.803 55.570 56.400 -0.046 0.000 0.857 84 E CB 1.100 30.780 29.700 -0.032 0.000 1.040 84 E HN 0.309 9.029 8.360 -0.047 -0.389 0.408 85 Q N 2.901 122.676 119.800 -0.042 0.000 2.274 85 Q HA 0.734 5.323 4.340 0.001 -0.249 0.260 85 Q C -0.555 175.478 176.000 0.055 0.000 0.974 85 Q CA -1.101 54.697 55.803 -0.008 0.000 0.876 85 Q CB 2.682 31.373 28.738 -0.080 0.000 1.297 85 Q HN 0.220 8.458 8.270 -0.054 0.000 0.446 86 S N 2.971 118.745 115.700 0.123 0.000 2.614 86 S HA 0.207 4.754 4.470 0.128 0.000 0.288 86 S C -1.590 173.113 174.600 0.172 0.000 1.137 86 S CA -1.174 57.105 58.200 0.131 0.000 0.992 86 S CB 1.911 65.150 63.200 0.065 0.000 1.026 86 S HN 0.072 8.458 8.310 0.125 0.000 0.486 87 L N 9.329 130.660 121.223 0.180 0.000 2.500 87 L HA 0.025 4.367 4.340 -0.260 -0.157 0.272 87 L C 0.291 177.121 176.870 -0.067 0.000 1.149 87 L CA 0.928 55.755 54.840 -0.023 0.000 0.897 87 L CB 0.368 42.440 42.059 0.021 0.000 1.178 87 L HN 0.692 9.039 8.230 0.195 0.000 0.473 88 I N 2.465 122.948 120.570 -0.145 0.000 3.939 88 I HA 0.200 4.361 4.170 -0.015 0.000 0.313 88 I C -1.407 174.656 176.117 -0.090 0.000 1.274 88 I CA -0.049 61.210 61.300 -0.069 0.000 1.301 88 I CB 1.531 39.523 38.000 -0.013 0.000 1.105 88 I HN 0.519 8.565 8.210 -0.273 0.000 0.427 89 L N 0.972 122.080 121.223 -0.193 0.000 2.588 89 L HA 0.333 4.632 4.340 -0.068 0.000 0.263 89 L C -2.656 174.104 176.870 -0.182 0.000 0.935 89 L CA 0.564 55.325 54.840 -0.132 0.000 0.891 89 L CB 3.783 45.806 42.059 -0.059 0.000 1.318 89 L HN -0.828 7.213 8.230 -0.316 0.000 0.409 90 S N 6.025 121.663 115.700 -0.104 0.000 2.647 90 S HA 0.884 5.490 4.470 -0.110 -0.202 0.300 90 S C -1.132 173.449 174.600 -0.032 0.000 1.129 90 S CA -0.928 57.223 58.200 -0.082 0.000 1.029 90 S CB 0.757 63.920 63.200 -0.062 0.000 1.007 90 S HN 0.195 8.465 8.310 -0.066 0.000 0.484 91 T N 7.125 121.671 114.554 -0.015 0.000 2.889 91 T HA 0.293 4.640 4.350 -0.004 0.000 0.315 91 T C -2.284 172.425 174.700 0.015 0.000 1.291 91 T CA -1.335 60.762 62.100 -0.005 0.000 1.028 91 T CB 1.041 69.897 68.868 -0.020 0.000 1.235 91 T HN 0.992 9.224 8.240 -0.013 0.000 0.491 92 S N 4.032 119.740 115.700 0.013 0.000 2.621 92 S HA 0.812 5.483 4.470 0.093 -0.145 0.302 92 S C -0.817 173.779 174.600 -0.007 0.000 1.093 92 S CA -0.976 57.251 58.200 0.044 0.000 1.017 92 S CB 2.931 66.163 63.200 0.053 0.000 1.077 92 S HN 0.067 8.377 8.310 0.001 0.000 0.517 93 Q N -1.628 118.194 119.800 0.037 0.000 2.462 93 Q HA 0.321 4.601 4.340 -0.101 0.000 0.285 93 Q C -1.989 174.114 176.000 0.172 0.000 1.035 93 Q CA -0.731 55.026 55.803 -0.077 0.000 0.799 93 Q CB 5.207 33.558 28.738 -0.646 0.000 1.452 93 Q HN 0.709 9.079 8.270 0.166 0.000 0.404 94 T N 2.914 117.556 114.554 0.146 0.000 2.912 94 T HA 0.460 5.150 4.350 0.311 -0.153 0.326 94 T C 0.715 175.603 174.700 0.312 0.000 1.080 94 T CA -1.241 61.003 62.100 0.241 0.000 1.000 94 T CB -0.037 68.903 68.868 0.120 0.000 1.008 94 T HN 0.308 8.562 8.240 0.023 0.000 0.473 95 T N 0.000 114.843 114.554 0.482 0.000 3.816 95 T HA 0.000 4.676 4.350 0.543 0.000 0.228 95 T CA 0.000 62.321 62.100 0.369 0.000 1.349 95 T CB 0.000 68.980 68.868 0.186 0.000 0.612 95 T HN 0.000 8.588 8.240 0.580 0.000 0.658