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 1klv_1_A DATA FIRST_RESID 18 DATA SEQUENCE GEKIRKKYPD RVPVIVEKAP KARIGDLDKK KYLVPSDLTV GQFYFLIRKR DATA SEQUENCE IHLRAEDALF FFVNNVIPPT SATMGQLYQE HHEEDFFLYI AYSDESVYGL 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.829 3.960 -0.218 0.000 0.244 18 G C 0.000 174.927 174.900 0.045 0.000 0.946 18 G CA 0.000 45.030 45.100 -0.117 0.000 0.502 19 E N 1.128 121.373 120.200 0.075 0.000 2.130 19 E HA -0.238 4.233 4.350 0.202 0.000 0.196 19 E C 1.868 178.556 176.600 0.147 0.000 0.998 19 E CA 2.556 59.031 56.400 0.125 0.000 0.806 19 E CB -0.495 29.225 29.700 0.032 0.000 0.738 19 E HN 0.031 8.409 8.360 0.030 0.000 0.459 20 K N -1.737 118.719 120.400 0.094 0.000 2.155 20 K HA -0.077 4.284 4.320 0.069 0.000 0.203 20 K C 1.817 178.478 176.600 0.102 0.000 1.052 20 K CA 2.473 58.808 56.287 0.079 0.000 0.948 20 K CB -0.427 32.106 32.500 0.055 0.000 0.728 20 K HN -0.075 8.207 8.250 0.066 0.008 0.448 21 I N -2.592 118.072 120.570 0.156 0.000 2.916 21 I HA -0.270 4.176 4.170 0.460 0.000 0.267 21 I C 1.838 178.136 176.117 0.302 0.000 1.263 21 I CA 1.446 62.932 61.300 0.310 0.000 1.471 21 I CB -1.434 36.693 38.000 0.210 0.000 1.089 21 I HN -0.003 8.184 8.210 0.118 0.094 0.468 22 R N 0.548 121.188 120.500 0.233 0.000 2.048 22 R HA -0.131 4.375 4.340 0.278 0.000 0.224 22 R C 1.668 178.042 176.300 0.123 0.000 1.163 22 R CA 1.733 57.986 56.100 0.253 0.000 0.956 22 R CB -0.445 30.094 30.300 0.398 0.000 0.849 22 R HN -0.707 7.513 8.270 0.218 0.181 0.435 23 K N -2.114 118.338 120.400 0.087 0.000 2.127 23 K HA -0.209 4.129 4.320 0.029 0.000 0.208 23 K C 1.786 178.327 176.600 -0.098 0.000 1.047 23 K CA 2.263 58.556 56.287 0.010 0.000 0.927 23 K CB 0.010 32.517 32.500 0.012 0.000 0.716 23 K HN -0.737 7.591 8.250 0.130 0.000 0.450 24 K N -4.424 115.835 120.400 -0.236 0.000 2.067 24 K HA -0.131 3.952 4.320 -0.395 0.000 0.203 24 K C 1.085 177.285 176.600 -0.667 0.000 1.048 24 K CA 2.010 57.949 56.287 -0.579 0.000 0.954 24 K CB 1.173 33.087 32.500 -0.978 0.000 0.737 24 K HN -0.697 7.438 8.250 -0.174 0.010 0.444 25 Y N -2.015 118.306 120.300 0.036 0.000 2.723 25 Y HA 0.391 4.948 4.550 0.011 0.000 0.374 25 Y C -1.447 174.473 175.900 0.033 0.000 1.062 25 Y CA -3.218 54.896 58.100 0.023 0.000 1.321 25 Y CB -0.994 37.475 38.460 0.015 0.000 1.405 25 Y HN -0.526 7.501 8.280 -0.233 0.114 0.583 26 P HA -0.053 4.455 4.420 0.130 -0.010 0.237 26 P C -0.513 176.815 177.300 0.047 0.000 1.178 26 P CA 1.027 64.180 63.100 0.087 0.000 0.766 26 P CB 0.117 31.846 31.700 0.048 0.000 0.876 27 D N -2.426 117.999 120.400 0.042 0.000 2.349 27 D HA 0.092 4.707 4.640 -0.043 0.000 0.214 27 D C -0.384 175.878 176.300 -0.063 0.000 1.063 27 D CA -0.617 53.373 54.000 -0.016 0.000 0.847 27 D CB 0.510 41.316 40.800 0.010 0.000 0.933 27 D HN 0.413 8.767 8.370 0.083 0.066 0.513 28 R N -1.542 118.945 120.500 -0.021 0.000 2.519 28 R HA 0.473 4.761 4.340 -0.087 0.000 0.244 28 R C 0.146 176.330 176.300 -0.193 0.000 1.241 28 R CA -1.194 54.864 56.100 -0.070 0.000 1.120 28 R CB 1.603 31.906 30.300 0.005 0.000 1.333 28 R HN -0.702 7.436 8.270 0.060 0.168 0.587 29 V N -0.405 119.417 119.914 -0.153 0.000 2.398 29 V HA 0.376 4.306 4.120 -0.316 0.000 0.282 29 V C -2.334 173.813 176.094 0.089 0.000 1.014 29 V CA -3.035 59.180 62.300 -0.142 0.000 0.838 29 V CB 2.713 34.415 31.823 -0.203 0.000 1.018 29 V HN 0.041 8.173 8.190 -0.096 0.000 0.432 30 P HA 0.154 4.575 4.420 0.001 0.000 0.260 30 P C -0.616 176.777 177.300 0.155 0.000 1.651 30 P CA -0.637 62.519 63.100 0.093 0.000 1.139 30 P CB -2.024 29.653 31.700 -0.039 0.000 1.756 31 V N -0.697 119.276 119.914 0.098 0.000 2.881 31 V HA 0.059 4.266 4.120 0.144 0.000 0.303 31 V C -1.506 174.626 176.094 0.064 0.000 1.070 31 V CA -0.794 61.552 62.300 0.077 0.000 1.074 31 V CB 1.444 33.205 31.823 -0.103 0.000 1.012 31 V HN -0.411 7.796 8.190 0.059 0.018 0.482 32 I N 2.148 122.723 120.570 0.009 0.000 2.822 32 I HA 0.380 4.607 4.170 -0.068 -0.098 0.312 32 I C -0.507 175.554 176.117 -0.093 0.000 1.011 32 I CA -3.100 58.118 61.300 -0.137 0.000 1.105 32 I CB 2.023 39.702 38.000 -0.535 0.000 1.291 32 I HN -0.098 8.037 8.210 0.030 0.093 0.474 33 V N 2.862 122.744 119.914 -0.053 0.000 2.789 33 V HA 0.791 5.221 4.120 0.079 -0.262 0.311 33 V C -1.320 174.791 176.094 0.027 0.000 1.073 33 V CA -1.716 60.632 62.300 0.080 0.000 0.921 33 V CB 3.686 35.669 31.823 0.267 0.000 1.009 33 V HN 0.152 8.292 8.190 -0.082 0.000 0.426 34 E N 4.899 125.119 120.200 0.033 0.000 2.447 34 E HA 0.268 4.580 4.350 -0.064 0.000 0.279 34 E C -2.736 173.685 176.600 -0.299 0.000 1.053 34 E CA -1.458 54.894 56.400 -0.080 0.000 0.840 34 E CB 4.428 34.106 29.700 -0.036 0.000 1.409 34 E HN 0.267 8.697 8.360 0.117 0.000 0.461 35 K N -1.477 118.754 120.400 -0.282 0.000 2.281 35 K HA 0.470 4.518 4.320 -0.684 -0.138 0.242 35 K C -0.540 175.975 176.600 -0.141 0.000 0.971 35 K CA -1.803 54.255 56.287 -0.382 0.000 0.834 35 K CB 2.157 34.465 32.500 -0.319 0.000 1.181 35 K HN 0.097 8.251 8.250 -0.161 0.000 0.435 36 A N 1.949 124.724 122.820 -0.075 0.000 2.261 36 A HA 0.176 4.491 4.320 -0.009 0.000 0.275 36 A C -1.678 175.886 177.584 -0.033 0.000 1.246 36 A CA -0.931 51.095 52.037 -0.019 0.000 0.810 36 A CB -1.283 17.725 19.000 0.014 0.000 1.168 36 A HN 0.047 8.144 8.150 -0.089 0.000 0.506 37 P HA -0.107 4.299 4.420 -0.023 0.000 0.275 37 P C -0.905 176.384 177.300 -0.019 0.000 1.276 37 P CA 0.426 63.509 63.100 -0.028 0.000 0.782 37 P CB -1.021 30.659 31.700 -0.034 0.000 0.851 38 K N 1.072 121.463 120.400 -0.015 0.000 3.125 38 K HA -0.387 3.930 4.320 -0.005 0.000 0.268 38 K C -0.744 175.857 176.600 0.002 0.000 1.078 38 K CA 0.208 56.491 56.287 -0.006 0.000 0.775 38 K CB -1.818 30.680 32.500 -0.003 0.000 1.253 38 K HN 0.282 8.521 8.250 -0.018 0.000 0.486 39 A N -2.006 120.811 122.820 -0.005 0.000 2.339 39 A HA -0.144 4.200 4.320 0.041 0.000 0.272 39 A C 0.216 177.819 177.584 0.032 0.000 1.182 39 A CA 0.875 52.922 52.037 0.015 0.000 0.819 39 A CB 0.823 19.804 19.000 -0.032 0.000 1.115 39 A HN -0.507 7.629 8.150 -0.022 0.000 0.512 40 R N -3.389 117.147 120.500 0.060 0.000 2.522 40 R HA 0.062 4.431 4.340 0.049 0.000 0.418 40 R C -1.341 175.011 176.300 0.087 0.000 0.973 40 R CA -0.024 56.115 56.100 0.065 0.000 1.096 40 R CB -0.072 30.268 30.300 0.067 0.000 1.449 40 R HN 0.309 8.629 8.270 0.083 0.000 0.622 41 I N -3.081 117.550 120.570 0.103 0.000 3.210 41 I HA 0.278 4.525 4.170 0.128 0.000 0.316 41 I C 0.156 176.355 176.117 0.136 0.000 1.067 41 I CA -2.301 59.083 61.300 0.141 0.000 1.047 41 I CB 0.895 39.029 38.000 0.223 0.000 1.352 41 I HN -0.731 7.528 8.210 0.082 0.000 0.565 42 G N -1.615 107.283 108.800 0.164 0.000 2.714 42 G HA2 -0.263 3.813 3.960 0.193 0.000 0.278 42 G HA3 -0.263 3.975 3.960 0.280 -0.110 0.278 42 G C -1.676 173.297 174.900 0.121 0.000 1.288 42 G CA -0.285 44.931 45.100 0.192 0.000 1.027 42 G HN -0.313 8.076 8.290 0.164 0.000 0.607 43 D N -3.170 117.251 120.400 0.035 0.000 2.414 43 D HA -0.108 4.542 4.640 0.016 0.000 0.259 43 D C -1.026 175.282 176.300 0.013 0.000 1.269 43 D CA 0.991 54.983 54.000 -0.013 0.000 1.028 43 D CB 1.734 42.470 40.800 -0.106 0.000 1.093 43 D HN 0.001 8.364 8.370 -0.013 0.000 0.545 44 L N -1.553 119.677 121.223 0.012 0.000 2.436 44 L HA 0.279 4.819 4.340 0.065 -0.161 0.268 44 L C -0.392 176.478 176.870 -0.000 0.000 0.974 44 L CA -0.615 54.254 54.840 0.047 0.000 0.826 44 L CB 1.999 44.121 42.059 0.106 0.000 1.291 44 L HN 0.074 8.301 8.230 -0.006 0.000 0.406 45 D N 2.488 122.879 120.400 -0.014 0.000 2.271 45 D HA 0.042 4.654 4.640 -0.048 0.000 0.206 45 D C -0.091 176.176 176.300 -0.056 0.000 0.967 45 D CA 1.249 55.222 54.000 -0.045 0.000 0.867 45 D CB 0.796 41.562 40.800 -0.057 0.000 0.960 45 D HN 0.524 8.896 8.370 0.003 0.000 0.509 46 K N -3.505 116.860 120.400 -0.059 0.000 2.556 46 K HA 0.212 4.487 4.320 -0.076 0.000 0.274 46 K C -2.140 174.441 176.600 -0.033 0.000 0.966 46 K CA -0.334 55.893 56.287 -0.099 0.000 0.865 46 K CB 3.378 35.745 32.500 -0.222 0.000 1.444 46 K HN -0.393 7.842 8.250 -0.024 0.000 0.433 47 K N -0.307 120.080 120.400 -0.020 0.000 3.045 47 K HA 0.176 4.622 4.320 0.211 0.000 0.211 47 K C -2.116 174.517 176.600 0.056 0.000 1.141 47 K CA -0.625 55.709 56.287 0.079 0.000 1.036 47 K CB -0.403 32.119 32.500 0.036 0.000 0.851 47 K HN 0.283 8.499 8.250 -0.057 0.000 0.462 48 K N -3.264 117.131 120.400 -0.008 0.000 2.690 48 K HA 0.357 4.906 4.320 0.089 -0.176 0.264 48 K C -1.871 174.680 176.600 -0.082 0.000 1.040 48 K CA -0.465 55.820 56.287 -0.003 0.000 0.946 48 K CB 1.432 33.865 32.500 -0.110 0.000 1.268 48 K HN -0.591 7.495 8.250 -0.177 0.058 0.473 49 Y N 2.583 122.890 120.300 0.012 0.000 2.361 49 Y HA 0.055 4.621 4.550 0.027 0.000 0.332 49 Y C -1.338 174.559 175.900 -0.004 0.000 1.101 49 Y CA -0.895 57.237 58.100 0.054 0.000 1.137 49 Y CB 2.518 41.133 38.460 0.258 0.000 1.207 49 Y HN -0.143 8.447 8.280 0.518 0.000 0.463 50 L N 3.265 124.537 121.223 0.082 0.000 2.287 50 L HA 0.158 4.494 4.340 -0.007 0.000 0.280 50 L C -0.822 176.061 176.870 0.023 0.000 1.055 50 L CA -0.353 54.488 54.840 0.001 0.000 0.863 50 L CB 0.462 42.471 42.059 -0.084 0.000 1.245 50 L HN 0.312 8.573 8.230 0.050 0.000 0.432 51 V N 2.096 122.019 119.914 0.016 0.000 2.715 51 V HA 0.726 4.865 4.120 0.031 0.000 0.310 51 V C -2.249 173.816 176.094 -0.048 0.000 1.054 51 V CA -4.297 58.006 62.300 0.004 0.000 0.928 51 V CB 2.969 34.790 31.823 -0.005 0.000 1.007 51 V HN 0.047 8.238 8.190 0.002 0.000 0.437 52 P HA 0.193 4.570 4.420 -0.072 0.000 0.275 52 P C 0.419 177.675 177.300 -0.074 0.000 1.228 52 P CA -0.530 62.535 63.100 -0.057 0.000 0.786 52 P CB 0.948 32.627 31.700 -0.033 0.000 0.927 53 S N 1.289 116.926 115.700 -0.105 0.000 2.469 53 S HA -0.378 4.103 4.470 -0.116 -0.081 0.238 53 S C 1.187 175.756 174.600 -0.052 0.000 0.998 53 S CA 2.544 60.681 58.200 -0.106 0.000 0.957 53 S CB -0.105 63.009 63.200 -0.144 0.000 0.764 53 S HN 0.356 8.596 8.310 -0.117 0.000 0.514 54 D N 1.262 121.640 120.400 -0.037 0.000 2.347 54 D HA -0.046 4.586 4.640 -0.014 0.000 0.213 54 D C -0.064 176.234 176.300 -0.003 0.000 0.985 54 D CA 0.534 54.524 54.000 -0.016 0.000 0.879 54 D CB 0.256 41.048 40.800 -0.014 0.000 0.919 54 D HN -0.076 8.213 8.370 -0.042 0.056 0.526 55 L N -0.259 120.963 121.223 -0.002 0.000 2.485 55 L HA -0.048 4.307 4.340 0.026 0.000 0.275 55 L C -0.387 176.507 176.870 0.040 0.000 1.207 55 L CA 0.309 55.164 54.840 0.025 0.000 0.855 55 L CB 0.838 42.920 42.059 0.037 0.000 1.114 55 L HN -0.612 7.451 8.230 -0.016 0.157 0.485 56 T N -1.614 112.976 114.554 0.060 0.000 2.902 56 T HA 0.249 4.807 4.350 0.063 -0.170 0.280 56 T C 1.399 176.183 174.700 0.140 0.000 0.992 56 T CA -1.625 60.522 62.100 0.078 0.000 1.015 56 T CB 1.195 70.099 68.868 0.059 0.000 1.044 56 T HN -0.077 8.196 8.240 0.056 0.000 0.520 57 V N 1.002 121.013 119.914 0.161 0.000 2.688 57 V HA -0.370 3.936 4.120 0.311 0.000 0.256 57 V C 1.418 177.706 176.094 0.324 0.000 1.084 57 V CA 4.990 67.451 62.300 0.269 0.000 1.103 57 V CB -0.308 31.663 31.823 0.247 0.000 0.688 57 V HN 0.093 8.359 8.190 0.126 0.000 0.480 58 G N -2.798 106.126 108.800 0.206 0.000 2.421 58 G HA2 -0.287 3.780 3.960 0.179 0.000 0.217 58 G HA3 -0.287 3.729 3.960 0.094 0.000 0.217 58 G C 0.887 175.914 174.900 0.212 0.000 1.143 58 G CA 1.762 46.966 45.100 0.172 0.000 0.784 58 G HN 0.346 8.688 8.290 0.149 0.038 0.541 59 Q N 0.880 120.789 119.800 0.183 0.000 2.049 59 Q HA -0.210 4.180 4.340 0.083 0.000 0.198 59 Q C 2.190 178.366 176.000 0.294 0.000 0.971 59 Q CA 2.631 58.535 55.803 0.168 0.000 0.833 59 Q CB -0.178 28.628 28.738 0.113 0.000 0.896 59 Q HN -0.611 7.638 8.270 0.162 0.118 0.434 60 F N 2.045 122.074 119.950 0.132 0.000 2.102 60 F HA -0.384 4.163 4.527 0.034 0.000 0.298 60 F C 1.522 177.405 175.800 0.138 0.000 1.105 60 F CA 2.748 60.793 58.000 0.074 0.000 1.239 60 F CB -0.079 38.931 39.000 0.016 0.000 0.991 60 F HN -0.567 7.975 8.300 0.404 0.000 0.474 61 Y N -2.795 117.574 120.300 0.114 0.000 2.365 61 Y HA -0.499 4.139 4.550 0.147 0.000 0.287 61 Y C 1.830 177.692 175.900 -0.064 0.000 1.162 61 Y CA 3.554 61.661 58.100 0.013 0.000 1.260 61 Y CB -0.435 38.008 38.460 -0.028 0.000 0.976 61 Y HN -0.175 8.393 8.280 0.481 0.000 0.548 62 F N 0.046 120.020 119.950 0.041 0.000 2.147 62 F HA -0.296 4.234 4.527 0.005 0.000 0.291 62 F C 0.881 176.637 175.800 -0.073 0.000 1.093 62 F CA 3.738 61.734 58.000 -0.006 0.000 1.263 62 F CB 0.716 39.727 39.000 0.018 0.000 1.036 62 F HN -0.487 7.857 8.300 0.381 0.185 0.481 63 L N -3.279 118.005 121.223 0.101 0.000 2.353 63 L HA -0.253 4.158 4.340 0.118 0.000 0.220 63 L C 1.661 178.436 176.870 -0.159 0.000 1.133 63 L CA 3.195 58.054 54.840 0.031 0.000 0.798 63 L CB -0.883 41.260 42.059 0.140 0.000 0.922 63 L HN -0.635 7.703 8.230 0.180 0.000 0.445 64 I N -3.498 116.787 120.570 -0.475 0.000 2.731 64 I HA -0.171 3.730 4.170 -0.449 0.000 0.260 64 I C 1.598 177.542 176.117 -0.289 0.000 1.138 64 I CA 1.694 62.658 61.300 -0.560 0.000 1.461 64 I CB -0.248 37.146 38.000 -1.011 0.000 1.128 64 I HN -0.509 7.357 8.210 -0.506 0.040 0.438 65 R N 0.786 121.148 120.500 -0.231 0.000 2.168 65 R HA -0.596 3.664 4.340 -0.134 0.000 0.242 65 R C 2.378 178.589 176.300 -0.149 0.000 1.123 65 R CA 4.338 60.326 56.100 -0.186 0.000 0.928 65 R CB -0.330 29.794 30.300 -0.293 0.000 0.873 65 R HN -0.517 7.613 8.270 -0.233 0.000 0.434 66 K N -4.230 116.075 120.400 -0.159 0.000 2.148 66 K HA -0.148 4.135 4.320 -0.061 0.000 0.204 66 K C 2.788 179.392 176.600 0.007 0.000 1.050 66 K CA 1.655 57.901 56.287 -0.069 0.000 0.942 66 K CB -0.839 31.619 32.500 -0.070 0.000 0.724 66 K HN -0.705 7.415 8.250 -0.217 0.000 0.446 67 R N -1.093 119.401 120.500 -0.010 0.000 2.285 67 R HA -0.176 4.192 4.340 0.047 0.000 0.213 67 R C 1.497 177.825 176.300 0.047 0.000 1.068 67 R CA 1.755 57.878 56.100 0.037 0.000 1.004 67 R CB -0.631 29.728 30.300 0.099 0.000 0.873 67 R HN -0.480 7.643 8.270 -0.054 0.115 0.467 68 I N -3.489 117.097 120.570 0.027 0.000 3.904 68 I HA 0.213 4.483 4.170 0.166 0.000 0.333 68 I C -0.226 175.998 176.117 0.178 0.000 1.361 68 I CA -3.566 57.798 61.300 0.107 0.000 1.116 68 I CB -1.745 36.288 38.000 0.055 0.000 1.028 68 I HN -0.204 7.804 8.210 -0.023 0.188 0.398 69 H N -1.350 117.719 119.070 -0.002 0.000 2.776 69 H HA -0.381 4.164 4.556 -0.018 0.000 0.300 69 H C -1.643 173.676 175.328 -0.015 0.000 1.161 69 H CA 1.623 57.667 56.048 -0.007 0.000 1.147 69 H CB -2.442 27.327 29.762 0.013 0.000 1.366 69 H HN -0.284 7.910 8.280 0.174 0.190 0.397 70 L N -6.099 115.122 121.223 -0.002 0.000 2.333 70 L HA 0.505 4.806 4.340 -0.065 0.000 0.269 70 L C -1.971 174.837 176.870 -0.103 0.000 1.010 70 L CA -1.389 53.417 54.840 -0.056 0.000 0.818 70 L CB 2.402 44.443 42.059 -0.029 0.000 1.306 70 L HN -0.914 7.301 8.230 0.012 0.023 0.430 71 R N -1.494 118.942 120.500 -0.108 0.000 2.921 71 R HA 0.039 4.298 4.340 -0.135 0.000 0.268 71 R C -0.688 175.554 176.300 -0.097 0.000 1.008 71 R CA -0.437 55.592 56.100 -0.117 0.000 0.876 71 R CB 1.058 31.287 30.300 -0.119 0.000 1.395 71 R HN -0.058 8.156 8.270 -0.094 0.000 0.443 72 A N 0.472 123.239 122.820 -0.089 0.000 3.669 72 A HA -0.306 3.977 4.320 -0.061 0.000 0.348 72 A C -0.251 177.291 177.584 -0.071 0.000 1.734 72 A CA 2.393 54.389 52.037 -0.069 0.000 0.908 72 A CB -1.497 17.467 19.000 -0.059 0.000 1.468 72 A HN 0.574 8.668 8.150 -0.093 0.000 0.604 73 E N 0.236 120.397 120.200 -0.065 0.000 2.948 73 E HA 0.153 4.454 4.350 -0.080 0.000 0.186 73 E C -0.467 176.097 176.600 -0.061 0.000 0.951 73 E CA -1.248 55.114 56.400 -0.064 0.000 1.308 73 E CB 1.043 30.719 29.700 -0.041 0.000 1.037 73 E HN 0.273 8.597 8.360 -0.059 0.000 0.469 74 D N 1.594 121.954 120.400 -0.067 0.000 2.278 74 D HA -0.215 4.411 4.640 -0.024 0.000 0.234 74 D C -1.040 175.217 176.300 -0.072 0.000 1.344 74 D CA 1.353 55.323 54.000 -0.050 0.000 0.892 74 D CB 1.050 41.818 40.800 -0.052 0.000 1.204 74 D HN -0.408 7.917 8.370 -0.075 0.000 0.489 75 A N -1.592 121.205 122.820 -0.039 0.000 2.330 75 A HA 0.227 4.450 4.320 -0.161 0.000 0.327 75 A C -1.801 175.685 177.584 -0.163 0.000 1.155 75 A CA -0.779 51.218 52.037 -0.068 0.000 0.803 75 A CB 1.707 20.788 19.000 0.135 0.000 1.208 75 A HN 0.214 8.364 8.150 0.000 0.000 0.477 76 L N 0.833 121.681 121.223 -0.625 0.000 2.653 76 L HA 0.765 5.338 4.340 -0.043 -0.259 0.257 76 L C -2.114 174.030 176.870 -1.210 0.000 0.969 76 L CA 0.308 54.853 54.840 -0.491 0.000 0.869 76 L CB 3.807 45.704 42.059 -0.269 0.000 1.439 76 L HN 0.017 7.563 8.230 -1.141 0.000 0.414 77 F N 1.169 121.099 119.950 -0.033 0.000 2.651 77 F HA 0.206 4.571 4.527 -0.270 0.000 0.329 77 F C -1.372 174.033 175.800 -0.658 0.000 1.186 77 F CA -0.817 56.988 58.000 -0.325 0.000 1.046 77 F CB 3.182 42.078 39.000 -0.174 0.000 1.296 77 F HN -0.023 8.364 8.300 0.144 0.000 0.497 78 F N 1.960 121.592 119.950 -0.531 0.000 2.427 78 F HA 0.283 4.759 4.527 -0.337 -0.151 0.352 78 F C -0.662 174.725 175.800 -0.687 0.000 1.100 78 F CA -2.963 54.724 58.000 -0.521 0.000 1.191 78 F CB 0.442 39.230 39.000 -0.352 0.000 1.128 78 F HN -0.078 8.017 8.300 -0.341 0.000 0.533 79 F N 1.107 121.239 119.950 0.304 0.000 2.460 79 F HA 0.626 5.463 4.527 0.151 -0.219 0.341 79 F C -0.727 175.110 175.800 0.062 0.000 1.130 79 F CA -2.010 56.083 58.000 0.156 0.000 0.962 79 F CB 1.710 40.782 39.000 0.120 0.000 1.171 79 F HN 0.487 8.876 8.300 0.148 0.000 0.436 80 V N 2.612 122.591 119.914 0.108 0.000 2.487 80 V HA 0.268 4.380 4.120 -0.014 0.000 0.298 80 V C 0.254 176.041 176.094 -0.512 0.000 1.028 80 V CA -1.695 60.526 62.300 -0.133 0.000 0.860 80 V CB 1.421 33.212 31.823 -0.054 0.000 0.991 80 V HN 0.063 8.326 8.190 0.121 0.000 0.427 81 N N 7.967 126.442 118.700 -0.375 0.000 2.710 81 N HA -0.430 4.215 4.740 -0.159 0.000 0.249 81 N C -1.178 174.217 175.510 -0.192 0.000 1.059 81 N CA 1.143 53.994 53.050 -0.332 0.000 0.720 81 N CB -0.250 37.870 38.487 -0.612 0.000 0.983 81 N HN 0.977 9.259 8.380 -0.163 0.000 0.544 82 N N -7.486 111.163 118.700 -0.085 0.000 2.780 82 N HA -0.258 4.487 4.740 0.008 0.000 0.248 82 N C -1.666 173.854 175.510 0.016 0.000 1.102 82 N CA 1.222 54.262 53.050 -0.017 0.000 0.697 82 N CB -1.138 37.331 38.487 -0.029 0.000 1.028 82 N HN 0.158 8.492 8.380 -0.050 0.016 0.554 83 V N -3.139 116.795 119.914 0.033 0.000 3.160 83 V HA 0.417 4.599 4.120 0.104 0.000 0.310 83 V C -1.235 174.974 176.094 0.193 0.000 1.181 83 V CA -1.168 61.190 62.300 0.097 0.000 1.047 83 V CB 3.157 35.027 31.823 0.078 0.000 1.068 83 V HN -0.389 7.779 8.190 0.005 0.025 0.441 84 I N -1.460 119.224 120.570 0.190 0.000 2.850 84 I HA 0.434 4.718 4.170 0.190 0.000 0.282 84 I C -1.786 174.426 176.117 0.159 0.000 1.629 84 I CA -2.068 59.350 61.300 0.196 0.000 0.792 84 I CB -0.272 37.875 38.000 0.244 0.000 1.776 84 I HN 0.092 8.398 8.210 0.160 0.000 0.578 85 P HA 0.300 4.789 4.420 0.114 0.000 0.274 85 P C -1.841 175.537 177.300 0.131 0.000 1.246 85 P CA -1.210 61.972 63.100 0.136 0.000 0.795 85 P CB -0.794 30.993 31.700 0.145 0.000 1.006 86 P HA 0.095 4.560 4.420 0.075 0.000 0.286 86 P C -0.564 176.793 177.300 0.096 0.000 1.293 86 P CA -0.667 62.481 63.100 0.080 0.000 0.770 86 P CB 0.569 32.301 31.700 0.053 0.000 1.206 87 T N -5.708 108.887 114.554 0.068 0.000 3.380 87 T HA -0.004 4.433 4.350 0.144 0.000 0.250 87 T C 0.228 174.970 174.700 0.069 0.000 1.082 87 T CA 0.485 62.637 62.100 0.087 0.000 0.968 87 T CB -0.284 68.606 68.868 0.036 0.000 1.027 87 T HN -0.259 8.001 8.240 0.034 0.000 0.575 88 S N -0.011 115.725 115.700 0.060 0.000 2.596 88 S HA 0.099 4.592 4.470 0.039 0.000 0.248 88 S C -1.250 173.381 174.600 0.051 0.000 1.162 88 S CA -0.879 57.349 58.200 0.046 0.000 1.185 88 S CB -0.559 62.663 63.200 0.036 0.000 0.833 88 S HN -0.153 8.074 8.310 0.064 0.121 0.472 89 A N -0.057 122.802 122.820 0.065 0.000 2.535 89 A HA 0.337 4.684 4.320 0.044 0.000 0.296 89 A C -2.053 175.566 177.584 0.059 0.000 1.248 89 A CA -1.013 51.059 52.037 0.059 0.000 0.686 89 A CB 2.843 21.886 19.000 0.072 0.000 1.315 89 A HN -0.947 7.156 8.150 0.079 0.095 0.460 90 T N -5.618 108.963 114.554 0.045 0.000 2.909 90 T HA 0.601 5.099 4.350 0.048 -0.119 0.299 90 T C 0.747 175.457 174.700 0.017 0.000 1.073 90 T CA -2.171 59.949 62.100 0.034 0.000 0.999 90 T CB 3.300 72.179 68.868 0.019 0.000 1.098 90 T HN -0.409 8.040 8.240 0.037 -0.187 0.477 91 M N 1.443 121.038 119.600 -0.009 0.000 2.080 91 M HA -0.327 4.125 4.480 -0.047 0.000 0.260 91 M C 2.241 178.537 176.300 -0.007 0.000 1.068 91 M CA 2.771 58.040 55.300 -0.052 0.000 1.109 91 M CB -1.151 31.352 32.600 -0.162 0.000 1.342 91 M HN 0.457 8.746 8.290 -0.002 0.000 0.405 92 G N -3.034 105.749 108.800 -0.028 0.000 2.513 92 G HA2 -0.386 3.514 3.960 -0.100 0.000 0.219 92 G HA3 -0.386 3.628 3.960 -0.055 -0.087 0.219 92 G C 1.542 176.465 174.900 0.037 0.000 1.160 92 G CA 1.982 47.059 45.100 -0.037 0.000 0.767 92 G HN -0.210 7.997 8.290 -0.038 0.060 0.571 93 Q N 1.461 121.275 119.800 0.025 0.000 2.170 93 Q HA -0.264 4.099 4.340 0.038 0.000 0.203 93 Q C 1.896 177.907 176.000 0.018 0.000 0.976 93 Q CA 2.459 58.278 55.803 0.027 0.000 0.858 93 Q CB -0.316 28.427 28.738 0.009 0.000 0.907 93 Q HN -0.513 7.763 8.270 0.010 -0.001 0.433 94 L N -3.043 118.183 121.223 0.006 0.000 2.275 94 L HA -0.216 3.980 4.340 -0.239 0.000 0.215 94 L C 1.218 178.097 176.870 0.015 0.000 1.119 94 L CA 2.202 56.995 54.840 -0.079 0.000 0.790 94 L CB -1.019 41.028 42.059 -0.020 0.000 0.919 94 L HN -0.654 7.462 8.230 0.018 0.125 0.443 95 Y N -0.014 120.268 120.300 -0.029 0.000 2.040 95 Y HA -0.598 3.999 4.550 0.077 0.000 0.275 95 Y C 1.669 177.620 175.900 0.084 0.000 1.171 95 Y CA 3.920 62.046 58.100 0.044 0.000 1.123 95 Y CB -0.469 38.017 38.460 0.044 0.000 0.963 95 Y HN -0.467 7.803 8.280 0.255 0.162 0.493 96 Q N -4.309 115.588 119.800 0.163 0.000 2.364 96 Q HA -0.227 4.225 4.340 0.186 0.000 0.207 96 Q C 1.192 177.237 176.000 0.075 0.000 0.970 96 Q CA 1.940 57.826 55.803 0.139 0.000 0.888 96 Q CB -0.206 28.592 28.738 0.100 0.000 0.951 96 Q HN -0.108 8.282 8.270 0.200 0.000 0.469 97 E N -1.418 118.710 120.200 -0.120 0.000 2.035 97 E HA -0.058 4.177 4.350 -0.191 0.000 0.191 97 E C 1.072 177.429 176.600 -0.405 0.000 0.966 97 E CA 1.549 57.749 56.400 -0.333 0.000 0.823 97 E CB 0.634 29.958 29.700 -0.627 0.000 0.791 97 E HN -0.612 7.507 8.360 -0.107 0.177 0.459 98 H N -2.018 116.936 119.070 -0.194 0.000 2.640 98 H HA 0.364 4.733 4.556 -0.313 0.000 0.312 98 H C 0.640 175.826 175.328 -0.236 0.000 1.110 98 H CA -2.797 53.111 56.048 -0.232 0.000 1.098 98 H CB -1.532 28.201 29.762 -0.049 0.000 1.485 98 H HN -0.155 7.822 8.280 -0.504 0.000 0.526 99 H N -2.198 116.877 119.070 0.009 0.000 2.489 99 H HA -0.320 4.128 4.556 -0.180 0.000 0.295 99 H C 0.395 175.708 175.328 -0.025 0.000 1.082 99 H CA 1.142 57.124 56.048 -0.109 0.000 1.295 99 H CB -0.803 28.829 29.762 -0.216 0.000 1.380 99 H HN -0.248 7.536 8.280 -0.688 0.083 0.548 100 E N -2.381 117.857 120.200 0.064 0.000 3.668 100 E HA -0.571 3.771 4.350 -0.013 0.000 0.379 100 E C 0.173 176.827 176.600 0.089 0.000 1.449 100 E CA 3.006 59.435 56.400 0.048 0.000 1.618 100 E CB -1.495 28.158 29.700 -0.078 0.000 1.529 100 E HN 0.149 8.163 8.360 -0.493 0.050 0.352 101 E N -0.584 119.588 120.200 -0.045 0.000 2.392 101 E HA -0.007 4.284 4.350 -0.098 0.000 0.256 101 E C -0.357 176.215 176.600 -0.045 0.000 1.145 101 E CA 0.293 56.655 56.400 -0.063 0.000 0.929 101 E CB 0.829 30.507 29.700 -0.037 0.000 0.998 101 E HN -0.256 8.063 8.360 -0.068 0.000 0.442 102 D N 1.450 121.799 120.400 -0.085 0.000 2.845 102 D HA -0.010 4.487 4.640 -0.238 0.000 0.235 102 D C -1.200 174.985 176.300 -0.192 0.000 1.158 102 D CA 0.625 54.526 54.000 -0.165 0.000 0.990 102 D CB -1.988 38.730 40.800 -0.137 0.000 1.094 102 D HN 0.394 8.726 8.370 -0.064 0.000 0.486 103 F N -1.454 118.278 119.950 -0.363 0.000 1.693 103 F HA -0.091 4.237 4.527 -0.333 0.000 0.278 103 F C -2.165 173.408 175.800 -0.379 0.000 1.207 103 F CA 1.627 59.276 58.000 -0.585 0.000 1.296 103 F CB 1.732 40.023 39.000 -1.181 0.000 1.903 103 F HN -0.370 7.780 8.300 -0.135 0.069 0.221 104 F N -5.334 114.813 119.950 0.329 0.000 2.671 104 F HA 0.324 5.010 4.527 0.265 0.000 0.373 104 F C -1.322 174.586 175.800 0.180 0.000 1.122 104 F CA -2.929 55.221 58.000 0.250 0.000 1.082 104 F CB 2.385 41.546 39.000 0.268 0.000 1.399 104 F HN -0.751 7.418 8.300 -0.219 0.000 0.509 105 L N -5.794 115.673 121.223 0.407 0.000 2.331 105 L HA 0.511 5.181 4.340 0.266 -0.170 0.268 105 L C -1.567 175.565 176.870 0.436 0.000 1.015 105 L CA -1.696 53.331 54.840 0.311 0.000 0.807 105 L CB 3.157 45.332 42.059 0.193 0.000 1.293 105 L HN -0.268 8.230 8.230 0.447 0.000 0.451 106 Y N -1.047 119.319 120.300 0.109 0.000 2.350 106 Y HA 0.169 4.789 4.550 0.118 0.000 0.338 106 Y C -1.644 174.300 175.900 0.073 0.000 0.961 106 Y CA -0.310 57.848 58.100 0.097 0.000 1.100 106 Y CB 3.519 42.025 38.460 0.077 0.000 1.179 106 Y HN -0.447 8.064 8.280 0.385 0.000 0.454 107 I N 1.651 122.265 120.570 0.073 0.000 2.571 107 I HA 0.255 4.484 4.170 0.099 0.000 0.289 107 I C -2.292 173.875 176.117 0.083 0.000 1.115 107 I CA -0.965 60.377 61.300 0.069 0.000 1.045 107 I CB 3.920 41.926 38.000 0.010 0.000 1.238 107 I HN -0.164 8.017 8.210 -0.049 0.000 0.424 108 A N 5.603 128.510 122.820 0.145 0.000 2.387 108 A HA 1.130 5.667 4.320 0.150 -0.127 0.298 108 A C -2.028 175.757 177.584 0.336 0.000 1.165 108 A CA -2.688 49.453 52.037 0.173 0.000 0.814 108 A CB 4.216 23.281 19.000 0.109 0.000 1.357 108 A HN 0.176 8.425 8.150 0.164 0.000 0.443 109 Y N -7.173 113.200 120.300 0.122 0.000 2.625 109 Y HA 0.859 5.740 4.550 0.296 -0.153 0.338 109 Y C -1.957 174.158 175.900 0.359 0.000 1.123 109 Y CA -2.487 55.765 58.100 0.253 0.000 1.046 109 Y CB 2.638 41.194 38.460 0.160 0.000 1.299 109 Y HN -0.202 7.753 8.280 -0.542 0.000 0.464 110 S N -2.182 113.872 115.700 0.590 0.000 2.705 110 S HA 0.215 4.835 4.470 0.250 0.000 0.280 110 S C -2.088 172.784 174.600 0.453 0.000 1.174 110 S CA -1.447 57.022 58.200 0.448 0.000 0.823 110 S CB 2.668 66.176 63.200 0.514 0.000 1.162 110 S HN -0.144 8.556 8.310 0.650 0.000 0.487 111 D N -0.145 120.462 120.400 0.346 0.000 2.788 111 D HA 0.211 5.183 4.640 0.339 -0.128 0.289 111 D C -1.702 174.804 176.300 0.342 0.000 1.340 111 D CA -0.562 53.631 54.000 0.322 0.000 0.831 111 D CB 0.336 41.253 40.800 0.196 0.000 1.103 111 D HN 0.187 8.718 8.370 0.269 0.000 0.476 112 E N -1.299 119.134 120.200 0.388 0.000 2.277 112 E HA 0.229 4.690 4.350 0.186 0.000 0.266 112 E C -1.626 175.019 176.600 0.074 0.000 0.901 112 E CA -0.920 55.607 56.400 0.211 0.000 0.782 112 E CB 2.599 32.367 29.700 0.113 0.000 1.228 112 E HN -0.367 8.228 8.360 0.493 0.060 0.424 113 S N 0.932 116.613 115.700 -0.033 0.000 2.968 113 S HA 0.119 4.327 4.470 -0.437 0.000 0.243 113 S C -0.035 174.499 174.600 -0.110 0.000 0.799 113 S CA -0.491 57.549 58.200 -0.267 0.000 1.101 113 S CB 1.121 64.111 63.200 -0.350 0.000 1.313 113 S HN 0.286 8.620 8.310 0.040 0.000 0.521 114 V N 2.658 122.546 119.914 -0.044 0.000 3.552 114 V HA -0.225 3.932 4.120 0.062 0.000 0.296 114 V C -0.733 175.370 176.094 0.015 0.000 1.193 114 V CA 1.058 63.369 62.300 0.017 0.000 1.314 114 V CB 0.518 32.345 31.823 0.007 0.000 1.053 114 V HN -0.437 7.730 8.190 -0.039 0.000 0.507 115 Y N 2.415 122.696 120.300 -0.032 0.000 2.385 115 Y HA 0.051 4.578 4.550 -0.037 0.000 0.341 115 Y C 0.101 175.985 175.900 -0.026 0.000 0.965 115 Y CA -0.321 57.762 58.100 -0.029 0.000 1.180 115 Y CB 0.580 39.030 38.460 -0.017 0.000 1.139 115 Y HN 0.152 8.553 8.280 0.201 0.000 0.502 116 G N 4.482 113.241 108.800 -0.069 0.000 2.647 116 G HA2 -0.191 3.769 3.960 0.001 0.000 0.234 116 G HA3 -0.191 3.732 3.960 -0.061 0.000 0.234 116 G C -0.420 174.540 174.900 0.100 0.000 1.252 116 G CA -0.324 44.771 45.100 -0.007 0.000 0.846 116 G HN 0.187 8.318 8.290 -0.265 0.000 0.589 117 L N 0.000 121.263 121.223 0.067 0.000 2.949 117 L HA 0.000 4.409 4.340 0.114 0.000 0.249 117 L CA 0.000 54.886 54.840 0.078 0.000 0.813 117 L CB 0.000 42.086 42.059 0.045 0.000 0.961 117 L HN 0.000 8.250 8.230 0.034 0.000 0.502