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 2dzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRML DFRVEYRDRN VDVVLEDTCT VGEIKQILEN ELQIPVSKML DATA SEQUENCE LKGWKTGDVE DSTVLKSLHL PKNNSLYVLT PDLPPPSSSS HAGALQESLN 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.309 116.013 115.700 0.005 0.000 2.411 2 S HA 0.343 4.817 4.470 0.006 0.000 0.304 2 S C -0.823 173.781 174.600 0.006 0.000 1.098 2 S CA -0.043 58.160 58.200 0.006 0.000 1.068 2 S CB -0.080 63.124 63.200 0.007 0.000 1.032 2 S HN 0.017 8.330 8.310 0.005 0.000 0.511 3 S N 5.267 120.970 115.700 0.006 0.000 2.588 3 S HA 0.084 4.558 4.470 0.007 0.000 0.269 3 S C 0.028 174.632 174.600 0.007 0.000 1.157 3 S CA 0.177 58.381 58.200 0.007 0.000 0.824 3 S CB 1.596 64.800 63.200 0.006 0.000 1.126 3 S HN 0.020 8.334 8.310 0.006 0.000 0.464 4 G N 3.104 111.909 108.800 0.007 0.000 4.677 4 G HA2 -0.246 3.719 3.960 0.007 0.000 0.215 4 G HA3 -0.246 3.719 3.960 0.007 0.000 0.215 4 G C -0.525 174.381 174.900 0.009 0.000 1.506 4 G CA 0.029 45.133 45.100 0.008 0.000 1.016 4 G HN 0.242 8.536 8.290 0.007 0.000 0.653 5 S N 3.647 119.353 115.700 0.010 0.000 2.525 5 S HA 0.173 4.651 4.470 0.013 0.000 0.278 5 S C -0.870 173.739 174.600 0.013 0.000 1.234 5 S CA -0.315 57.892 58.200 0.012 0.000 1.058 5 S CB 0.483 63.690 63.200 0.011 0.000 0.983 5 S HN -0.061 8.210 8.310 0.009 0.044 0.495 6 S N 4.343 120.053 115.700 0.016 0.000 2.538 6 S HA 0.267 4.746 4.470 0.016 0.000 0.288 6 S C -0.583 174.030 174.600 0.023 0.000 1.108 6 S CA -0.465 57.746 58.200 0.018 0.000 0.971 6 S CB 2.136 65.347 63.200 0.017 0.000 1.041 6 S HN -0.091 8.229 8.310 0.017 0.000 0.483 7 G N 0.692 109.506 108.800 0.024 0.000 2.574 7 G HA2 0.239 4.219 3.960 0.033 0.000 0.306 7 G HA3 0.239 4.360 3.960 0.029 -0.144 0.306 7 G C -1.051 173.869 174.900 0.033 0.000 1.334 7 G CA -0.236 44.883 45.100 0.030 0.000 0.954 7 G HN 0.029 8.332 8.290 0.022 0.000 0.500 8 R N 4.771 125.295 120.500 0.040 0.000 2.347 8 R HA 0.136 4.494 4.340 0.031 0.000 0.304 8 R C -0.307 176.021 176.300 0.047 0.000 1.072 8 R CA -0.369 55.755 56.100 0.039 0.000 0.980 8 R CB 0.570 30.896 30.300 0.042 0.000 0.986 8 R HN 0.029 8.325 8.270 0.043 0.000 0.448 9 M N 2.040 121.663 119.600 0.039 0.000 2.249 9 M HA 0.073 4.593 4.480 0.067 0.000 0.351 9 M C -0.497 175.824 176.300 0.036 0.000 1.180 9 M CA -2.575 52.753 55.300 0.048 0.000 1.127 9 M CB 0.049 32.671 32.600 0.037 0.000 1.546 9 M HN 0.285 8.592 8.290 0.029 0.000 0.461 10 L N 1.785 123.048 121.223 0.066 0.000 2.325 10 L HA 0.235 4.519 4.340 -0.093 0.000 0.281 10 L C -1.038 175.806 176.870 -0.043 0.000 1.004 10 L CA -1.021 53.802 54.840 -0.029 0.000 0.823 10 L CB 1.557 43.625 42.059 0.015 0.000 1.236 10 L HN -0.089 8.214 8.230 0.121 0.000 0.415 11 D N 4.472 124.781 120.400 -0.152 0.000 2.422 11 D HA 0.243 5.081 4.640 0.018 -0.187 0.227 11 D C -1.195 174.997 176.300 -0.180 0.000 1.190 11 D CA -1.353 52.596 54.000 -0.086 0.000 0.905 11 D CB 0.650 41.412 40.800 -0.064 0.000 1.034 11 D HN -0.159 8.103 8.370 -0.180 0.000 0.507 12 F N 5.930 125.874 119.950 -0.010 0.000 2.375 12 F HA 0.009 4.638 4.527 -0.034 -0.123 0.362 12 F C -0.931 174.849 175.800 -0.032 0.000 1.129 12 F CA -0.340 57.639 58.000 -0.034 0.000 1.154 12 F CB 0.377 39.342 39.000 -0.059 0.000 1.205 12 F HN 0.662 9.126 8.300 0.272 0.000 0.513 13 R N 5.891 126.446 120.500 0.092 0.000 2.272 13 R HA 0.143 4.659 4.340 0.068 -0.135 0.334 13 R C -1.127 175.221 176.300 0.081 0.000 1.117 13 R CA -1.172 54.970 56.100 0.069 0.000 0.966 13 R CB 0.013 30.334 30.300 0.036 0.000 1.049 13 R HN 0.574 8.748 8.270 0.032 0.116 0.477 14 V N 8.322 128.280 119.914 0.075 0.000 2.368 14 V HA 0.098 4.354 4.120 0.061 -0.100 0.266 14 V C -1.272 174.885 176.094 0.105 0.000 1.045 14 V CA -1.382 60.958 62.300 0.066 0.000 0.899 14 V CB -0.337 31.498 31.823 0.020 0.000 1.006 14 V HN 0.532 8.766 8.190 0.072 0.000 0.470 15 E N 9.512 129.796 120.200 0.139 0.000 1.996 15 E HA 0.125 4.543 4.350 0.112 0.000 0.280 15 E C -1.808 174.916 176.600 0.208 0.000 1.092 15 E CA -1.304 55.180 56.400 0.140 0.000 0.862 15 E CB 0.972 30.735 29.700 0.104 0.000 1.066 15 E HN 0.253 8.604 8.360 0.159 0.105 0.396 16 Y N 8.354 128.677 120.300 0.039 0.000 2.446 16 Y HA 0.217 4.796 4.550 0.049 0.000 0.338 16 Y C -0.874 175.039 175.900 0.022 0.000 1.055 16 Y CA -1.421 56.700 58.100 0.034 0.000 1.101 16 Y CB 2.188 40.661 38.460 0.021 0.000 1.221 16 Y HN -0.537 7.873 8.280 0.218 0.000 0.460 17 R N 3.352 123.446 120.500 -0.678 0.000 2.189 17 R HA -0.567 3.594 4.340 -0.298 0.000 0.252 17 R C 1.842 177.828 176.300 -0.523 0.000 1.134 17 R CA 3.053 58.793 56.100 -0.601 0.000 0.954 17 R CB -0.257 29.652 30.300 -0.652 0.000 0.890 17 R HN 0.570 8.536 8.270 -0.506 0.000 0.443 18 D N -1.491 118.441 120.400 -0.780 0.000 2.103 18 D HA -0.142 4.364 4.640 -0.224 0.000 0.190 18 D C 0.031 176.262 176.300 -0.115 0.000 0.997 18 D CA 2.173 56.001 54.000 -0.288 0.000 0.833 18 D CB 0.512 41.265 40.800 -0.077 0.000 0.961 18 D HN -0.253 7.087 8.370 -1.725 -0.005 0.447 19 R N -5.398 115.083 120.500 -0.031 0.000 2.774 19 R HA 0.027 4.361 4.340 -0.011 0.000 0.279 19 R C -2.280 174.066 176.300 0.077 0.000 1.022 19 R CA -0.516 55.594 56.100 0.018 0.000 0.855 19 R CB 1.561 31.875 30.300 0.024 0.000 1.279 19 R HN -0.628 7.652 8.270 0.017 0.000 0.485 20 N N 0.096 118.830 118.700 0.057 0.000 2.422 20 N HA 0.532 5.561 4.740 0.095 -0.232 0.264 20 N C -0.867 174.680 175.510 0.063 0.000 1.063 20 N CA -0.496 52.595 53.050 0.068 0.000 0.959 20 N CB 0.321 38.837 38.487 0.048 0.000 1.087 20 N HN -0.037 8.364 8.380 0.035 0.000 0.483 21 V N 2.478 122.434 119.914 0.070 0.000 2.581 21 V HA 0.189 4.338 4.120 0.048 0.000 0.303 21 V C -2.003 174.122 176.094 0.051 0.000 1.041 21 V CA -2.122 60.211 62.300 0.054 0.000 0.907 21 V CB 3.306 35.160 31.823 0.051 0.000 0.994 21 V HN 0.438 8.678 8.190 0.083 0.000 0.442 22 D N 6.460 126.886 120.400 0.044 0.000 2.225 22 D HA 0.131 4.805 4.640 0.057 0.000 0.248 22 D C -0.984 175.350 176.300 0.058 0.000 1.096 22 D CA -1.060 52.970 54.000 0.049 0.000 0.863 22 D CB 0.779 41.600 40.800 0.036 0.000 1.156 22 D HN 0.128 8.521 8.370 0.038 0.000 0.450 23 V N 4.365 124.333 119.914 0.090 0.000 2.604 23 V HA 0.282 4.442 4.120 0.066 0.000 0.305 23 V C -1.631 174.550 176.094 0.145 0.000 1.043 23 V CA -1.269 61.093 62.300 0.103 0.000 0.888 23 V CB 3.173 35.055 31.823 0.099 0.000 0.995 23 V HN -0.052 8.204 8.190 0.111 0.000 0.429 24 V N 5.717 125.696 119.914 0.109 0.000 2.482 24 V HA 0.739 5.203 4.120 0.155 -0.251 0.295 24 V C -0.714 175.442 176.094 0.104 0.000 1.026 24 V CA -1.373 60.996 62.300 0.114 0.000 0.856 24 V CB 1.405 33.269 31.823 0.068 0.000 1.001 24 V HN 0.227 8.463 8.190 0.077 0.000 0.424 25 L N 2.642 123.950 121.223 0.142 0.000 2.513 25 L HA 0.598 4.981 4.340 0.070 0.000 0.261 25 L C -1.498 175.443 176.870 0.119 0.000 0.945 25 L CA -1.724 53.177 54.840 0.102 0.000 0.848 25 L CB 3.333 45.434 42.059 0.070 0.000 1.334 25 L HN -0.323 8.030 8.230 0.205 0.000 0.407 26 E N 1.863 122.109 120.200 0.078 0.000 2.442 26 E HA -0.184 4.378 4.350 0.076 -0.166 0.260 26 E C 0.986 177.637 176.600 0.086 0.000 1.148 26 E CA 0.705 57.149 56.400 0.072 0.000 0.976 26 E CB 1.063 30.791 29.700 0.046 0.000 0.967 26 E HN 0.567 8.962 8.360 0.058 0.000 0.454 27 D N 1.117 121.566 120.400 0.081 0.000 2.371 27 D HA -0.184 4.525 4.640 0.115 0.000 0.221 27 D C 0.947 177.267 176.300 0.034 0.000 0.986 27 D CA 3.010 57.056 54.000 0.076 0.000 0.899 27 D CB -0.235 40.606 40.800 0.068 0.000 0.902 27 D HN 0.210 8.622 8.370 0.071 0.000 0.530 28 T N -3.739 110.831 114.554 0.027 0.000 3.023 28 T HA -0.142 4.206 4.350 -0.003 0.000 0.266 28 T C 0.851 175.552 174.700 0.001 0.000 1.093 28 T CA 1.526 63.631 62.100 0.008 0.000 1.129 28 T CB -0.049 68.825 68.868 0.010 0.000 0.899 28 T HN -0.222 7.969 8.240 0.037 0.071 0.491 29 C N 2.682 121.988 119.300 0.012 0.000 2.689 29 C HA -0.072 4.385 4.460 -0.005 0.000 0.409 29 C C 0.014 174.996 174.990 -0.013 0.000 1.293 29 C CA 1.276 60.295 59.018 0.001 0.000 2.136 29 C CB 1.636 29.380 27.740 0.007 0.000 2.719 29 C HN -0.578 7.530 8.230 0.027 0.138 0.644 30 T N 0.152 114.692 114.554 -0.025 0.000 2.889 30 T HA 0.077 4.478 4.350 -0.053 -0.082 0.291 30 T C 1.750 176.430 174.700 -0.033 0.000 0.995 30 T CA -0.939 61.137 62.100 -0.040 0.000 1.092 30 T CB 1.408 70.251 68.868 -0.042 0.000 0.954 30 T HN 0.111 8.338 8.240 -0.022 0.000 0.506 31 V N 1.041 120.926 119.914 -0.050 0.000 2.439 31 V HA -0.415 3.777 4.120 0.120 0.000 0.253 31 V C 0.916 177.055 176.094 0.075 0.000 1.074 31 V CA 3.467 65.784 62.300 0.029 0.000 1.076 31 V CB -0.806 30.901 31.823 -0.193 0.000 0.664 31 V HN 0.359 8.492 8.190 -0.096 0.000 0.461 32 G N -2.538 106.266 108.800 0.006 0.000 2.432 32 G HA2 -0.359 3.618 3.960 0.029 0.000 0.219 32 G HA3 -0.359 3.593 3.960 -0.012 0.000 0.219 32 G C 0.748 175.639 174.900 -0.014 0.000 1.135 32 G CA 1.525 46.628 45.100 0.004 0.000 0.767 32 G HN -0.404 7.840 8.290 -0.028 0.029 0.550 33 E N 2.534 122.718 120.200 -0.026 0.000 2.033 33 E HA -0.342 3.988 4.350 -0.033 0.000 0.199 33 E C 2.183 178.747 176.600 -0.061 0.000 1.011 33 E CA 2.409 58.786 56.400 -0.038 0.000 0.815 33 E CB -0.560 29.119 29.700 -0.035 0.000 0.755 33 E HN -0.107 8.095 8.360 -0.024 0.144 0.451 34 I N -2.020 118.492 120.570 -0.096 0.000 2.231 34 I HA -0.611 3.465 4.170 -0.157 0.000 0.251 34 I C 1.918 177.961 176.117 -0.123 0.000 1.076 34 I CA 3.519 64.723 61.300 -0.160 0.000 1.347 34 I CB -0.581 37.238 38.000 -0.302 0.000 1.038 34 I HN -0.454 7.701 8.210 -0.091 0.000 0.429 35 K N -1.467 118.880 120.400 -0.089 0.000 1.967 35 K HA -0.393 3.864 4.320 -0.106 0.000 0.212 35 K C 2.419 178.976 176.600 -0.072 0.000 1.044 35 K CA 3.314 59.553 56.287 -0.081 0.000 0.942 35 K CB -0.451 32.018 32.500 -0.051 0.000 0.726 35 K HN -0.554 7.530 8.250 -0.064 0.127 0.440 36 Q N -0.835 118.933 119.800 -0.054 0.000 2.197 36 Q HA -0.297 4.015 4.340 -0.046 0.000 0.207 36 Q C 2.658 178.631 176.000 -0.046 0.000 0.984 36 Q CA 2.727 58.503 55.803 -0.045 0.000 0.869 36 Q CB -0.566 28.152 28.738 -0.034 0.000 0.906 36 Q HN -0.776 7.466 8.270 -0.046 0.000 0.426 37 I N -0.161 120.378 120.570 -0.050 0.000 2.142 37 I HA -0.539 3.612 4.170 -0.032 0.000 0.240 37 I C 2.209 178.298 176.117 -0.047 0.000 1.078 37 I CA 4.217 65.492 61.300 -0.043 0.000 1.343 37 I CB 0.021 37.994 38.000 -0.044 0.000 1.046 37 I HN 0.362 8.410 8.210 -0.056 0.128 0.405 38 L N -2.240 118.943 121.223 -0.066 0.000 2.263 38 L HA -0.429 3.879 4.340 -0.054 0.000 0.216 38 L C 1.811 178.638 176.870 -0.073 0.000 1.111 38 L CA 3.164 57.960 54.840 -0.073 0.000 0.773 38 L CB -0.704 41.290 42.059 -0.108 0.000 0.906 38 L HN -0.305 7.878 8.230 -0.078 0.000 0.439 39 E N -1.059 119.101 120.200 -0.067 0.000 2.152 39 E HA -0.297 4.136 4.350 -0.073 -0.127 0.192 39 E C 2.160 178.738 176.600 -0.037 0.000 0.983 39 E CA 2.876 59.240 56.400 -0.059 0.000 0.818 39 E CB -0.537 29.131 29.700 -0.053 0.000 0.758 39 E HN -0.498 7.660 8.360 -0.065 0.163 0.467 40 N N -1.165 117.517 118.700 -0.030 0.000 2.550 40 N HA -0.146 4.585 4.740 -0.016 0.000 0.186 40 N C 0.488 175.991 175.510 -0.011 0.000 1.110 40 N CA 1.999 55.038 53.050 -0.018 0.000 0.912 40 N CB 0.030 38.508 38.487 -0.014 0.000 0.968 40 N HN -0.106 8.136 8.380 -0.034 0.118 0.448 41 E N -2.878 117.313 120.200 -0.015 0.000 2.441 41 E HA 0.088 4.439 4.350 0.002 0.000 0.212 41 E C 0.392 176.992 176.600 -0.000 0.000 0.840 41 E CA 0.742 57.140 56.400 -0.004 0.000 1.143 41 E CB 1.520 31.220 29.700 0.000 0.000 1.153 41 E HN -0.704 7.443 8.360 -0.026 0.198 0.539 42 L N -2.767 118.445 121.223 -0.019 0.000 2.731 42 L HA 0.192 4.542 4.340 0.018 0.000 0.240 42 L C -0.709 176.148 176.870 -0.021 0.000 1.120 42 L CA -0.263 54.567 54.840 -0.018 0.000 0.913 42 L CB 0.738 42.751 42.059 -0.076 0.000 1.213 42 L HN -0.133 7.887 8.230 -0.035 0.189 0.515 43 Q N -5.456 114.330 119.800 -0.025 0.000 2.480 43 Q HA -0.418 4.018 4.340 -0.020 -0.109 0.265 43 Q C -0.978 175.003 176.000 -0.032 0.000 1.072 43 Q CA 1.190 56.981 55.803 -0.020 0.000 1.018 43 Q CB -2.784 25.952 28.738 -0.003 0.000 1.433 43 Q HN -0.052 8.060 8.270 -0.026 0.143 0.513 44 I N -1.917 118.615 120.570 -0.063 0.000 2.392 44 I HA 0.233 4.369 4.170 -0.056 0.000 0.295 44 I C -2.100 173.973 176.117 -0.074 0.000 0.985 44 I CA -3.272 57.979 61.300 -0.083 0.000 1.221 44 I CB 1.500 39.400 38.000 -0.167 0.000 1.366 44 I HN -0.582 7.546 8.210 -0.075 0.037 0.467 45 P HA 0.082 4.478 4.420 -0.040 0.000 0.271 45 P C 0.682 177.950 177.300 -0.054 0.000 1.233 45 P CA -0.887 62.186 63.100 -0.045 0.000 0.764 45 P CB 0.738 32.420 31.700 -0.030 0.000 0.825 46 V N 4.308 124.192 119.914 -0.051 0.000 2.636 46 V HA -0.519 3.560 4.120 -0.068 0.000 0.258 46 V C 1.897 177.967 176.094 -0.041 0.000 1.092 46 V CA 3.738 66.006 62.300 -0.052 0.000 1.110 46 V CB -0.217 31.581 31.823 -0.042 0.000 0.685 46 V HN 0.476 8.639 8.190 -0.045 0.000 0.481 47 S N -0.867 114.814 115.700 -0.032 0.000 2.355 47 S HA -0.201 4.258 4.470 -0.019 0.000 0.222 47 S C 1.164 175.751 174.600 -0.022 0.000 1.031 47 S CA 3.069 61.255 58.200 -0.022 0.000 0.993 47 S CB -0.269 62.921 63.200 -0.017 0.000 0.859 47 S HN 0.119 8.355 8.310 -0.032 0.055 0.453 48 K N -1.591 118.793 120.400 -0.028 0.000 2.296 48 K HA -0.023 4.540 4.320 -0.010 -0.249 0.200 48 K C -0.067 176.511 176.600 -0.036 0.000 1.048 48 K CA 0.504 56.778 56.287 -0.023 0.000 0.966 48 K CB 0.605 33.092 32.500 -0.021 0.000 0.754 48 K HN -0.325 7.816 8.250 -0.033 0.089 0.466 49 M N -1.046 118.516 119.600 -0.063 0.000 2.216 49 M HA -0.005 4.419 4.480 -0.093 0.000 0.356 49 M C -1.993 174.271 176.300 -0.059 0.000 1.205 49 M CA 0.494 55.742 55.300 -0.087 0.000 1.122 49 M CB 1.372 33.893 32.600 -0.130 0.000 1.571 49 M HN -0.706 7.413 8.290 -0.063 0.133 0.464 50 L N 1.654 122.844 121.223 -0.054 0.000 2.353 50 L HA 0.275 4.597 4.340 -0.031 0.000 0.270 50 L C -1.091 175.724 176.870 -0.092 0.000 1.003 50 L CA -1.821 52.994 54.840 -0.041 0.000 0.862 50 L CB 0.799 42.855 42.059 -0.006 0.000 1.221 50 L HN 0.215 8.411 8.230 -0.057 0.000 0.430 51 L N 5.584 126.748 121.223 -0.099 0.000 2.513 51 L HA -0.141 4.025 4.340 -0.291 0.000 0.272 51 L C -0.569 176.162 176.870 -0.232 0.000 1.187 51 L CA 0.645 55.370 54.840 -0.192 0.000 0.895 51 L CB -1.143 40.866 42.059 -0.083 0.000 1.147 51 L HN 0.477 8.674 8.230 -0.055 0.000 0.483 52 K N 3.121 123.205 120.400 -0.527 0.000 2.499 52 K HA 0.349 4.533 4.320 -0.227 0.000 0.277 52 K C -0.635 175.427 176.600 -0.897 0.000 1.025 52 K CA -1.621 54.342 56.287 -0.541 0.000 0.900 52 K CB 3.599 35.866 32.500 -0.390 0.000 1.494 52 K HN -0.477 7.365 8.250 -0.681 0.000 0.442 53 G N -1.095 107.455 108.800 -0.417 0.000 2.171 53 G HA2 -0.333 3.766 3.960 0.231 0.000 0.238 53 G HA3 -0.333 3.530 3.960 -0.162 0.000 0.238 53 G C -0.192 174.657 174.900 -0.086 0.000 1.039 53 G CA 0.056 45.094 45.100 -0.103 0.000 0.759 53 G HN 0.319 8.539 8.290 -0.116 0.000 0.501 54 W N -1.805 119.493 121.300 -0.002 0.000 1.777 54 W HA -0.166 4.518 4.660 0.041 0.000 0.376 54 W C 0.066 176.620 176.519 0.058 0.000 1.628 54 W CA -1.478 55.882 57.345 0.026 0.000 1.760 54 W CB 0.334 29.793 29.460 -0.001 0.000 1.367 54 W HN -0.184 8.075 8.180 0.132 0.000 0.722 55 K N -1.258 119.419 120.400 0.460 0.000 2.067 55 K HA -0.069 4.381 4.320 0.217 0.000 0.203 55 K C 0.159 176.865 176.600 0.176 0.000 1.048 55 K CA 1.510 57.951 56.287 0.257 0.000 0.954 55 K CB 0.432 33.068 32.500 0.226 0.000 0.737 55 K HN -0.010 8.624 8.250 0.640 0.000 0.444 56 T N -0.840 113.803 114.554 0.148 0.000 2.815 56 T HA 0.068 4.470 4.350 0.088 0.000 0.289 56 T C 0.304 175.052 174.700 0.080 0.000 1.000 56 T CA -1.230 60.921 62.100 0.085 0.000 0.958 56 T CB 0.780 69.668 68.868 0.034 0.000 0.944 56 T HN -0.690 7.645 8.240 0.159 0.000 0.442 57 G N 6.989 115.842 108.800 0.088 0.000 2.698 57 G HA2 -0.382 3.631 3.960 0.089 0.000 0.346 57 G HA3 -0.382 3.609 3.960 0.052 0.000 0.346 57 G C -1.485 173.482 174.900 0.113 0.000 1.287 57 G CA 0.704 45.854 45.100 0.083 0.000 0.990 57 G HN 0.245 8.587 8.290 0.087 0.000 0.545 58 D N 3.001 123.440 120.400 0.064 0.000 2.344 58 D HA 0.236 4.988 4.640 0.186 0.000 0.239 58 D C -0.942 175.315 176.300 -0.071 0.000 1.064 58 D CA -0.756 53.287 54.000 0.072 0.000 0.829 58 D CB 1.516 42.355 40.800 0.065 0.000 1.129 58 D HN 0.030 8.420 8.370 0.033 0.000 0.506 59 V N 2.711 122.467 119.914 -0.263 0.000 2.607 59 V HA -0.004 3.883 4.120 -0.389 0.000 0.289 59 V C -0.409 175.481 176.094 -0.340 0.000 1.053 59 V CA -0.544 61.423 62.300 -0.555 0.000 0.996 59 V CB 0.993 31.954 31.823 -1.437 0.000 0.995 59 V HN 0.246 8.338 8.190 -0.163 0.000 0.476 60 E N 4.297 124.339 120.200 -0.262 0.000 2.277 60 E HA 0.149 4.439 4.350 -0.099 0.000 0.274 60 E C 0.267 176.774 176.600 -0.155 0.000 1.022 60 E CA -0.964 55.345 56.400 -0.152 0.000 0.853 60 E CB 1.145 30.778 29.700 -0.112 0.000 1.086 60 E HN 0.226 8.419 8.360 -0.277 0.000 0.397 61 D N 1.155 121.505 120.400 -0.082 0.000 2.351 61 D HA -0.255 4.350 4.640 -0.059 0.000 0.216 61 D C 0.334 176.589 176.300 -0.075 0.000 0.968 61 D CA 2.319 56.282 54.000 -0.062 0.000 0.899 61 D CB -0.354 40.430 40.800 -0.028 0.000 0.907 61 D HN 0.499 8.836 8.370 -0.056 0.000 0.514 62 S N -1.317 114.332 115.700 -0.085 0.000 2.631 62 S HA 0.043 4.476 4.470 -0.063 0.000 0.217 62 S C -0.141 174.401 174.600 -0.097 0.000 0.958 62 S CA 0.590 58.744 58.200 -0.076 0.000 0.920 62 S CB 0.015 63.177 63.200 -0.063 0.000 0.776 62 S HN -0.176 8.000 8.310 -0.090 0.080 0.517 63 T N 2.742 117.213 114.554 -0.138 0.000 2.929 63 T HA 0.092 4.362 4.350 -0.133 0.000 0.284 63 T C -2.052 172.553 174.700 -0.158 0.000 1.014 63 T CA -0.000 62.000 62.100 -0.166 0.000 1.051 63 T CB 2.099 70.820 68.868 -0.245 0.000 1.028 63 T HN -0.296 7.662 8.240 -0.154 0.190 0.485 64 V N 2.348 122.178 119.914 -0.141 0.000 2.713 64 V HA 0.032 4.096 4.120 -0.094 0.000 0.307 64 V C -0.316 175.702 176.094 -0.127 0.000 1.052 64 V CA -1.743 60.490 62.300 -0.112 0.000 0.967 64 V CB 2.401 34.172 31.823 -0.086 0.000 1.019 64 V HN 0.133 8.240 8.190 -0.139 0.000 0.459 65 L N 5.346 126.528 121.223 -0.068 0.000 1.994 65 L HA -0.448 3.890 4.340 -0.002 0.000 0.208 65 L C 1.655 178.467 176.870 -0.097 0.000 1.071 65 L CA 4.007 58.840 54.840 -0.012 0.000 0.745 65 L CB -0.684 41.435 42.059 0.099 0.000 0.892 65 L HN 0.088 8.292 8.230 -0.042 0.000 0.431 66 K N -1.992 118.334 120.400 -0.125 0.000 2.293 66 K HA -0.373 3.808 4.320 -0.232 0.000 0.204 66 K C 1.314 177.549 176.600 -0.609 0.000 1.045 66 K CA 2.576 58.704 56.287 -0.265 0.000 0.933 66 K CB -0.853 31.569 32.500 -0.129 0.000 0.736 66 K HN -0.039 8.170 8.250 -0.069 0.000 0.463 67 S N -1.352 114.130 115.700 -0.364 0.000 2.362 67 S HA -0.173 4.110 4.470 -0.312 0.000 0.221 67 S C 1.381 175.808 174.600 -0.289 0.000 1.032 67 S CA 2.814 60.827 58.200 -0.312 0.000 0.973 67 S CB 0.479 63.572 63.200 -0.177 0.000 0.849 67 S HN -0.544 7.439 8.310 -0.234 0.186 0.465 68 L N -1.611 119.494 121.223 -0.197 0.000 2.217 68 L HA -0.137 4.191 4.340 -0.021 0.000 0.211 68 L C 0.043 176.958 176.870 0.075 0.000 1.107 68 L CA 0.845 55.656 54.840 -0.048 0.000 0.783 68 L CB 0.827 42.872 42.059 -0.023 0.000 0.919 68 L HN -0.534 7.502 8.230 -0.194 0.077 0.442 69 H N -4.606 114.500 119.070 0.061 0.000 2.819 69 H HA -0.360 4.233 4.556 0.061 0.000 0.323 69 H C -0.711 174.664 175.328 0.078 0.000 1.243 69 H CA 0.393 56.478 56.048 0.061 0.000 1.163 69 H CB -2.891 26.893 29.762 0.037 0.000 1.493 69 H HN -0.065 8.047 8.280 -0.238 0.025 0.434 70 L N -0.021 121.320 121.223 0.197 0.000 2.506 70 L HA -0.015 4.428 4.340 0.173 0.000 0.281 70 L C -0.616 176.299 176.870 0.075 0.000 1.228 70 L CA -1.663 53.277 54.840 0.167 0.000 0.850 70 L CB -1.674 40.533 42.059 0.247 0.000 1.110 70 L HN -0.092 8.253 8.230 0.191 0.000 0.496 71 P HA 0.171 4.597 4.420 0.011 0.000 0.275 71 P C -1.119 176.137 177.300 -0.074 0.000 1.270 71 P CA -0.924 62.167 63.100 -0.014 0.000 0.791 71 P CB 0.831 32.522 31.700 -0.015 0.000 1.089 72 K N -2.536 117.829 120.400 -0.059 0.000 2.026 72 K HA -0.333 3.943 4.320 -0.073 0.000 0.208 72 K C -0.263 176.260 176.600 -0.127 0.000 1.048 72 K CA 2.503 58.744 56.287 -0.076 0.000 0.929 72 K CB 0.265 32.739 32.500 -0.043 0.000 0.713 72 K HN 0.202 8.431 8.250 -0.035 0.000 0.439 73 N N -2.906 115.728 118.700 -0.111 0.000 2.485 73 N HA 0.008 4.664 4.740 -0.141 0.000 0.243 73 N C -1.153 174.258 175.510 -0.165 0.000 0.987 73 N CA -0.854 52.121 53.050 -0.124 0.000 0.940 73 N CB -0.227 38.219 38.487 -0.068 0.000 1.122 73 N HN -0.392 7.940 8.380 -0.079 0.000 0.509 74 N N 3.934 122.463 118.700 -0.285 0.000 2.417 74 N HA 0.217 4.845 4.740 -0.186 0.000 0.300 74 N C -1.447 173.985 175.510 -0.129 0.000 1.102 74 N CA -0.103 52.759 53.050 -0.313 0.000 0.886 74 N CB 3.579 41.518 38.487 -0.913 0.000 1.203 74 N HN -0.064 8.118 8.380 -0.330 0.000 0.496 75 S N 1.676 117.364 115.700 -0.020 0.000 2.789 75 S HA 0.341 4.971 4.470 0.043 -0.134 0.286 75 S C -1.436 173.212 174.600 0.081 0.000 1.153 75 S CA -0.578 57.648 58.200 0.042 0.000 1.084 75 S CB 0.994 64.218 63.200 0.041 0.000 1.036 75 S HN 0.263 8.568 8.310 -0.009 0.000 0.484 76 L N 3.460 124.727 121.223 0.072 0.000 2.260 76 L HA 0.371 4.671 4.340 -0.066 0.000 0.265 76 L C -1.846 175.077 176.870 0.088 0.000 1.015 76 L CA -1.383 53.434 54.840 -0.038 0.000 0.826 76 L CB 3.618 45.544 42.059 -0.221 0.000 1.373 76 L HN 0.633 8.790 8.230 0.086 0.125 0.450 77 Y N -7.420 112.832 120.300 -0.080 0.000 2.519 77 Y HA 0.293 5.013 4.550 0.003 -0.168 0.336 77 Y C -2.781 173.098 175.900 -0.035 0.000 1.089 77 Y CA -1.389 56.696 58.100 -0.026 0.000 1.025 77 Y CB 1.734 40.191 38.460 -0.005 0.000 1.318 77 Y HN -0.375 7.532 8.280 -0.623 0.000 0.452 78 V N 1.009 120.991 119.914 0.114 0.000 2.612 78 V HA 0.110 4.177 4.120 -0.088 0.000 0.301 78 V C -0.979 175.217 176.094 0.170 0.000 1.046 78 V CA -1.075 61.241 62.300 0.025 0.000 0.946 78 V CB 2.252 34.013 31.823 -0.104 0.000 1.003 78 V HN -0.105 8.210 8.190 0.208 0.000 0.459 79 L N 5.852 127.137 121.223 0.103 0.000 2.406 79 L HA 0.348 4.809 4.340 0.202 0.000 0.270 79 L C -1.136 175.787 176.870 0.088 0.000 0.982 79 L CA -0.492 54.434 54.840 0.143 0.000 0.843 79 L CB 1.210 43.360 42.059 0.152 0.000 1.225 79 L HN -0.289 7.953 8.230 0.020 0.000 0.412 80 T N -0.341 114.285 114.554 0.121 0.000 3.029 80 T HA 0.569 5.134 4.350 0.041 -0.191 0.346 80 T C -0.635 174.113 174.700 0.079 0.000 1.211 80 T CA -3.967 58.181 62.100 0.080 0.000 1.009 80 T CB 0.832 69.751 68.868 0.085 0.000 1.084 80 T HN 0.084 8.443 8.240 0.199 0.000 0.536 81 P HA -0.071 4.378 4.420 0.050 0.000 0.215 81 P C 0.294 177.617 177.300 0.038 0.000 1.157 81 P CA 1.730 64.858 63.100 0.046 0.000 0.859 81 P CB 0.433 32.156 31.700 0.037 0.000 0.786 82 D N -1.996 118.422 120.400 0.031 0.000 2.077 82 D HA -0.204 4.449 4.640 0.022 0.000 0.196 82 D C 0.019 176.337 176.300 0.029 0.000 0.986 82 D CA 0.601 54.616 54.000 0.024 0.000 0.829 82 D CB -0.850 39.960 40.800 0.017 0.000 0.983 82 D HN 0.180 8.568 8.370 0.028 0.000 0.453 83 L N 0.535 121.779 121.223 0.034 0.000 2.615 83 L HA -0.132 4.228 4.340 0.033 0.000 0.284 83 L C -1.212 175.690 176.870 0.053 0.000 1.237 83 L CA -0.498 54.368 54.840 0.043 0.000 0.905 83 L CB 0.452 42.543 42.059 0.053 0.000 1.149 83 L HN -0.371 7.877 8.230 0.030 0.000 0.499 84 P HA 0.195 4.636 4.420 0.034 0.000 0.273 84 P C -2.056 175.274 177.300 0.050 0.000 1.250 84 P CA -1.654 61.471 63.100 0.040 0.000 0.793 84 P CB -0.615 31.104 31.700 0.031 0.000 1.011 85 P HA 0.183 4.616 4.420 0.021 0.000 0.271 85 P C -1.711 175.601 177.300 0.020 0.000 1.218 85 P CA -1.568 61.544 63.100 0.021 0.000 0.780 85 P CB -0.833 30.871 31.700 0.006 0.000 0.901 86 P HA 0.067 4.506 4.420 0.031 0.000 0.269 86 P C -1.126 176.174 177.300 -0.001 0.000 1.263 86 P CA 0.137 63.241 63.100 0.006 0.000 0.813 86 P CB -0.575 31.109 31.700 -0.027 0.000 0.868 87 S N 4.538 120.245 115.700 0.011 0.000 2.536 87 S HA 0.196 4.667 4.470 0.001 0.000 0.287 87 S C 0.438 175.045 174.600 0.012 0.000 1.101 87 S CA -0.894 57.311 58.200 0.008 0.000 0.950 87 S CB 2.388 65.595 63.200 0.012 0.000 1.056 87 S HN -0.099 8.223 8.310 0.020 0.000 0.481 88 S N 1.914 117.619 115.700 0.008 0.000 2.351 88 S HA -0.100 4.376 4.470 0.010 0.000 0.220 88 S C 0.019 174.626 174.600 0.013 0.000 1.035 88 S CA 1.734 59.939 58.200 0.009 0.000 1.031 88 S CB 0.392 63.594 63.200 0.004 0.000 0.928 88 S HN 0.418 8.731 8.310 0.004 0.000 0.433 89 S N -1.208 114.500 115.700 0.013 0.000 2.564 89 S HA 0.193 4.678 4.470 0.024 0.000 0.274 89 S C -1.619 172.998 174.600 0.028 0.000 1.124 89 S CA -0.340 57.872 58.200 0.019 0.000 0.869 89 S CB 1.463 64.670 63.200 0.011 0.000 1.105 89 S HN -0.449 7.867 8.310 0.010 0.000 0.472 90 S N 1.792 117.520 115.700 0.047 0.000 2.570 90 S HA 0.197 4.706 4.470 0.064 0.000 0.270 90 S C -0.701 173.980 174.600 0.135 0.000 1.149 90 S CA -0.320 57.922 58.200 0.070 0.000 0.837 90 S CB 1.992 65.223 63.200 0.052 0.000 1.124 90 S HN -0.046 8.294 8.310 0.050 0.000 0.465 91 H N 2.926 121.998 119.070 0.003 0.000 2.426 91 H HA 0.056 4.614 4.556 0.003 0.000 0.286 91 H C -0.549 174.781 175.328 0.004 0.000 0.990 91 H CA -0.454 55.596 56.048 0.003 0.000 1.237 91 H CB 1.222 30.986 29.762 0.002 0.000 1.466 91 H HN 0.098 8.481 8.280 0.172 0.000 0.525 92 A N 1.319 124.164 122.820 0.042 0.000 2.561 92 A HA -0.106 4.166 4.320 -0.080 0.000 0.251 92 A C -0.692 176.872 177.584 -0.033 0.000 1.062 92 A CA 0.646 52.666 52.037 -0.027 0.000 0.761 92 A CB -0.006 18.998 19.000 0.006 0.000 0.986 92 A HN -0.015 8.199 8.150 0.108 0.000 0.510 93 G N 0.986 109.748 108.800 -0.063 0.000 2.673 93 G HA2 -0.107 3.832 3.960 -0.034 0.000 0.566 93 G HA3 -0.107 3.839 3.960 -0.023 0.000 0.566 93 G C -1.212 173.655 174.900 -0.055 0.000 1.170 93 G CA -0.824 44.251 45.100 -0.042 0.000 1.242 93 G HN -0.132 8.103 8.290 -0.092 0.000 0.568 94 A N 3.018 125.803 122.820 -0.058 0.000 2.294 94 A HA 0.332 4.617 4.320 -0.058 0.000 0.330 94 A C -0.266 177.300 177.584 -0.030 0.000 1.133 94 A CA -0.567 51.438 52.037 -0.054 0.000 0.836 94 A CB 1.873 20.835 19.000 -0.064 0.000 1.190 94 A HN -0.141 7.977 8.150 -0.053 0.000 0.492 95 L N 0.204 121.413 121.223 -0.023 0.000 2.307 95 L HA 0.248 4.581 4.340 -0.012 0.000 0.282 95 L C -0.369 176.493 176.870 -0.013 0.000 1.051 95 L CA 0.337 55.169 54.840 -0.014 0.000 0.804 95 L CB 0.756 42.810 42.059 -0.008 0.000 1.197 95 L HN 0.167 8.382 8.230 -0.025 0.000 0.431 96 Q N 3.173 122.967 119.800 -0.010 0.000 2.574 96 Q HA -0.040 4.295 4.340 -0.008 0.000 0.265 96 Q C -1.517 174.479 176.000 -0.007 0.000 0.975 96 Q CA -0.384 55.413 55.803 -0.009 0.000 0.923 96 Q CB 1.369 30.100 28.738 -0.011 0.000 1.518 96 Q HN -0.088 8.176 8.270 -0.009 0.000 0.401 97 E N 3.285 123.482 120.200 -0.005 0.000 3.306 97 E HA -0.140 4.208 4.350 -0.004 0.000 0.230 97 E C -1.547 175.050 176.600 -0.004 0.000 0.992 97 E CA 1.567 57.964 56.400 -0.004 0.000 0.938 97 E CB 0.047 29.745 29.700 -0.004 0.000 0.904 97 E HN 0.330 8.687 8.360 -0.005 0.000 0.568 98 S N 3.129 118.827 115.700 -0.004 0.000 2.586 98 S HA -0.002 4.466 4.470 -0.004 0.000 0.296 98 S C -1.090 173.508 174.600 -0.003 0.000 1.120 98 S CA -0.560 57.638 58.200 -0.004 0.000 0.927 98 S CB 0.605 63.802 63.200 -0.005 0.000 1.114 98 S HN -0.212 8.096 8.310 -0.004 0.000 0.453 99 L N 2.907 124.128 121.223 -0.003 0.000 2.516 99 L HA 0.193 4.532 4.340 -0.002 0.000 0.288 99 L C 0.196 177.065 176.870 -0.002 0.000 1.246 99 L CA 0.659 55.498 54.840 -0.002 0.000 0.844 99 L CB -0.462 41.596 42.059 -0.002 0.000 1.106 99 L HN 0.056 8.284 8.230 -0.003 0.000 0.509 100 N N 0.000 118.699 118.700 -0.002 0.000 1.763 100 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 100 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 100 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 100 N HN 0.000 8.379 8.380 -0.002 0.000 0.667