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 2jwk_1_B DATA FIRST_RESID 19 DATA SEQUENCE GSVPVILEVA GIGKYAISIG GERQEGLTEE MVTQLSRQEF DKDNNTLFLV DATA SEQUENCE GGAKEVPYEE VIKALNLLHL AGIK 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.000 19 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 19 G C 0.000 174.892 174.900 -0.013 0.000 0.000 19 G CA 0.000 45.096 45.100 -0.006 0.000 0.000 20 S N 0.761 116.453 115.700 -0.014 0.000 2.368 20 S HA 0.038 4.502 4.470 -0.010 0.000 0.224 20 S C -0.284 174.303 174.600 -0.022 0.000 1.029 20 S CA 1.694 59.885 58.200 -0.014 0.000 0.988 20 S CB 0.441 63.634 63.200 -0.011 0.000 0.838 20 S HN 0.280 8.582 8.310 -0.013 0.000 0.462 21 V N 2.668 122.563 119.914 -0.033 0.000 2.378 21 V HA 0.283 4.381 4.120 -0.037 0.000 0.288 21 V C -1.951 174.097 176.094 -0.076 0.000 1.016 21 V CA -2.709 59.565 62.300 -0.044 0.000 0.840 21 V CB 0.393 32.194 31.823 -0.038 0.000 0.994 21 V HN -0.584 7.587 8.190 -0.032 0.000 0.431 22 P HA -0.104 4.286 4.420 -0.174 -0.074 0.273 22 P C -1.367 175.801 177.300 -0.221 0.000 1.248 22 P CA 0.045 63.053 63.100 -0.152 0.000 0.817 22 P CB 0.720 32.356 31.700 -0.108 0.000 0.995 23 V N -1.265 118.409 119.914 -0.400 0.000 2.384 23 V HA 0.454 4.596 4.120 -0.264 -0.180 0.287 23 V C -0.835 175.103 176.094 -0.261 0.000 1.020 23 V CA -0.404 61.629 62.300 -0.446 0.000 0.850 23 V CB 1.473 32.715 31.823 -0.968 0.000 0.987 23 V HN 0.423 8.325 8.190 -0.481 0.000 0.436 24 I N 7.143 127.652 120.570 -0.102 0.000 2.378 24 I HA 0.436 4.765 4.170 -0.002 -0.160 0.291 24 I C -1.640 174.501 176.117 0.039 0.000 0.992 24 I CA -1.562 59.729 61.300 -0.015 0.000 1.154 24 I CB 2.254 40.248 38.000 -0.010 0.000 1.315 24 I HN 0.901 8.950 8.210 -0.093 0.106 0.448 25 L N 8.112 129.384 121.223 0.082 0.000 2.305 25 L HA 0.757 5.325 4.340 0.098 -0.169 0.284 25 L C -2.107 174.828 176.870 0.109 0.000 1.013 25 L CA -1.497 53.405 54.840 0.104 0.000 0.819 25 L CB 2.863 44.990 42.059 0.115 0.000 1.227 25 L HN 0.636 8.919 8.230 0.088 0.000 0.417 26 E N 7.012 127.283 120.200 0.119 0.000 2.151 26 E HA 0.799 5.445 4.350 0.098 -0.237 0.275 26 E C -0.778 175.917 176.600 0.157 0.000 0.936 26 E CA -1.982 54.484 56.400 0.111 0.000 0.777 26 E CB 3.191 32.934 29.700 0.071 0.000 1.108 26 E HN 1.086 9.403 8.360 0.119 0.114 0.401 27 V N 4.994 124.993 119.914 0.143 0.000 2.408 27 V HA -0.063 4.153 4.120 0.161 0.000 0.267 27 V C -0.855 175.239 176.094 -0.001 0.000 1.047 27 V CA 0.569 62.935 62.300 0.110 0.000 0.937 27 V CB -0.519 31.379 31.823 0.126 0.000 0.999 27 V HN 0.704 8.964 8.190 0.118 0.000 0.472 28 A N 7.970 130.733 122.820 -0.094 0.000 2.140 28 A HA 0.402 4.699 4.320 -0.039 0.000 0.209 28 A C -0.380 177.141 177.584 -0.106 0.000 1.181 28 A CA 0.532 52.519 52.037 -0.083 0.000 0.824 28 A CB 1.191 20.143 19.000 -0.080 0.000 0.879 28 A HN 0.261 8.293 8.150 -0.196 0.000 0.480 29 G N -1.664 107.031 108.800 -0.175 0.000 2.825 29 G HA2 0.044 3.954 3.960 -0.085 0.000 0.100 29 G HA3 0.044 3.932 3.960 -0.121 0.000 0.100 29 G C -1.980 172.817 174.900 -0.171 0.000 1.195 29 G CA -0.042 44.976 45.100 -0.137 0.000 1.317 29 G HN -0.837 7.289 8.290 -0.274 0.000 0.632 30 I N 2.766 123.245 120.570 -0.152 0.000 2.347 30 I HA 0.115 4.221 4.170 -0.107 0.000 0.283 30 I C 0.218 176.241 176.117 -0.157 0.000 1.058 30 I CA -1.275 59.952 61.300 -0.121 0.000 1.202 30 I CB -1.746 36.219 38.000 -0.058 0.000 1.386 30 I HN 0.043 8.175 8.210 -0.130 0.000 0.475 31 G N 4.740 113.401 108.800 -0.232 0.000 2.179 31 G HA2 -0.392 3.651 3.960 0.139 0.000 0.260 31 G HA3 -0.392 3.561 3.960 -0.012 0.000 0.260 31 G C -1.644 173.051 174.900 -0.342 0.000 0.977 31 G CA 0.585 45.608 45.100 -0.128 0.000 0.641 31 G HN 0.040 8.178 8.290 -0.254 0.000 0.533 32 K N -0.414 119.614 120.400 -0.620 0.000 2.213 32 K HA 0.641 4.982 4.320 -0.187 -0.133 0.270 32 K C -1.182 174.991 176.600 -0.713 0.000 1.002 32 K CA -0.974 55.054 56.287 -0.433 0.000 0.868 32 K CB 1.094 33.463 32.500 -0.217 0.000 1.093 32 K HN -0.605 7.212 8.250 -0.600 0.073 0.454 33 Y N 1.436 121.746 120.300 0.017 0.000 2.581 33 Y HA 0.681 5.378 4.550 0.021 -0.135 0.345 33 Y C -1.838 174.075 175.900 0.021 0.000 1.036 33 Y CA -1.919 56.193 58.100 0.021 0.000 1.042 33 Y CB 4.914 43.389 38.460 0.024 0.000 1.289 33 Y HN 0.217 8.556 8.280 0.099 0.000 0.471 34 A N -0.642 122.289 122.820 0.184 0.000 2.386 34 A HA 1.102 5.652 4.320 0.096 -0.173 0.311 34 A C -2.356 175.290 177.584 0.103 0.000 1.068 34 A CA -2.524 49.578 52.037 0.109 0.000 0.743 34 A CB 3.517 22.558 19.000 0.068 0.000 1.258 34 A HN 0.961 9.239 8.150 0.212 0.000 0.429 35 I N -2.541 118.074 120.570 0.075 0.000 2.533 35 I HA 1.043 5.466 4.170 0.066 -0.213 0.290 35 I C -2.075 174.063 176.117 0.035 0.000 1.056 35 I CA -2.100 59.237 61.300 0.061 0.000 1.057 35 I CB 3.951 41.993 38.000 0.069 0.000 1.240 35 I HN 0.838 8.982 8.210 0.067 0.106 0.423 36 S N 5.686 121.396 115.700 0.017 0.000 2.474 36 S HA 0.746 5.440 4.470 0.004 -0.222 0.321 36 S C -0.974 173.609 174.600 -0.028 0.000 1.080 36 S CA -1.684 56.514 58.200 -0.003 0.000 1.106 36 S CB 1.510 64.707 63.200 -0.006 0.000 0.984 36 S HN 1.003 9.202 8.310 0.018 0.121 0.464 37 I N 8.309 128.866 120.570 -0.022 0.000 2.359 37 I HA 0.110 4.238 4.170 -0.070 0.000 0.284 37 I C 0.100 176.198 176.117 -0.032 0.000 1.018 37 I CA -1.049 60.228 61.300 -0.037 0.000 1.173 37 I CB 1.061 39.053 38.000 -0.013 0.000 1.326 37 I HN 1.077 9.177 8.210 -0.009 0.105 0.462 38 G N 9.415 118.187 108.800 -0.047 0.000 2.395 38 G HA2 -0.420 3.517 3.960 -0.039 0.000 0.300 38 G HA3 -0.420 3.523 3.960 -0.028 0.000 0.300 38 G C 0.358 175.245 174.900 -0.022 0.000 0.998 38 G CA 1.101 46.181 45.100 -0.034 0.000 1.046 38 G HN 0.452 8.700 8.290 -0.070 0.000 0.513 39 G N -2.263 106.525 108.800 -0.021 0.000 2.299 39 G HA2 -0.498 3.454 3.960 -0.013 0.000 0.237 39 G HA3 -0.498 3.455 3.960 -0.011 0.000 0.237 39 G C -0.553 174.342 174.900 -0.007 0.000 1.027 39 G CA -0.218 44.874 45.100 -0.013 0.000 0.619 39 G HN 0.164 8.434 8.290 -0.027 0.003 0.513 40 E N 3.329 123.525 120.200 -0.006 0.000 2.229 40 E HA 0.028 4.378 4.350 0.001 0.000 0.283 40 E C -1.748 174.855 176.600 0.003 0.000 1.030 40 E CA -0.902 55.498 56.400 0.000 0.000 0.836 40 E CB 1.205 30.906 29.700 0.002 0.000 1.068 40 E HN -0.200 7.977 8.360 -0.010 0.177 0.401 41 R N 6.932 127.436 120.500 0.008 0.000 2.393 41 R HA 0.517 5.060 4.340 0.015 -0.194 0.310 41 R C -0.744 175.567 176.300 0.019 0.000 0.968 41 R CA -1.206 54.902 56.100 0.014 0.000 0.867 41 R CB 1.750 32.057 30.300 0.013 0.000 1.124 41 R HN 0.486 8.760 8.270 0.007 0.000 0.450 42 Q N 6.637 126.453 119.800 0.027 0.000 2.331 42 Q HA 0.341 4.697 4.340 0.026 0.000 0.267 42 Q C -1.400 174.625 176.000 0.041 0.000 1.006 42 Q CA -1.215 54.607 55.803 0.032 0.000 0.818 42 Q CB 2.539 31.298 28.738 0.036 0.000 1.276 42 Q HN 0.988 9.159 8.270 0.031 0.118 0.450 43 E N 3.415 123.636 120.200 0.035 0.000 2.263 43 E HA 0.129 4.508 4.350 0.047 0.000 0.264 43 E C 0.360 176.982 176.600 0.037 0.000 0.923 43 E CA -0.801 55.621 56.400 0.037 0.000 0.802 43 E CB 1.857 31.571 29.700 0.024 0.000 1.228 43 E HN 0.376 8.753 8.360 0.029 0.000 0.417 44 G N 0.243 109.065 108.800 0.037 0.000 2.160 44 G HA2 -0.401 3.571 3.960 0.020 0.000 0.244 44 G HA3 -0.401 3.574 3.960 0.025 0.000 0.244 44 G C -0.686 174.246 174.900 0.053 0.000 1.022 44 G CA 0.284 45.403 45.100 0.032 0.000 0.741 44 G HN 0.433 8.745 8.290 0.035 0.000 0.508 45 L N -1.206 120.069 121.223 0.086 0.000 2.375 45 L HA 0.297 4.686 4.340 0.081 0.000 0.271 45 L C 0.092 177.065 176.870 0.172 0.000 1.107 45 L CA -1.033 53.874 54.840 0.112 0.000 0.806 45 L CB 0.660 42.789 42.059 0.117 0.000 1.146 45 L HN -0.525 7.760 8.230 0.093 0.000 0.447 46 T N -2.875 111.763 114.554 0.140 0.000 2.881 46 T HA 0.257 4.727 4.350 0.200 0.000 0.278 46 T C 1.277 176.080 174.700 0.172 0.000 0.982 46 T CA -2.173 60.026 62.100 0.165 0.000 0.989 46 T CB 2.230 71.153 68.868 0.091 0.000 1.058 46 T HN -0.140 8.158 8.240 0.097 0.000 0.529 47 E N 1.071 121.376 120.200 0.175 0.000 2.072 47 E HA -0.399 3.817 4.350 -0.223 0.000 0.191 47 E C 2.302 178.876 176.600 -0.043 0.000 0.985 47 E CA 3.715 60.112 56.400 -0.004 0.000 0.801 47 E CB -0.728 29.002 29.700 0.050 0.000 0.750 47 E HN 0.676 9.163 8.360 0.210 0.000 0.452 48 E N -0.106 120.097 120.200 0.005 0.000 2.077 48 E HA -0.265 4.073 4.350 -0.020 0.000 0.193 48 E C 2.328 178.926 176.600 -0.004 0.000 0.989 48 E CA 2.803 59.200 56.400 -0.005 0.000 0.800 48 E CB -0.377 29.329 29.700 0.009 0.000 0.746 48 E HN 0.025 8.405 8.360 0.034 0.000 0.452 49 M N 0.139 119.747 119.600 0.013 0.000 2.200 49 M HA -0.261 4.228 4.480 0.015 0.000 0.265 49 M C 1.909 178.215 176.300 0.010 0.000 1.066 49 M CA 3.672 58.983 55.300 0.019 0.000 1.127 49 M CB 0.399 33.020 32.600 0.035 0.000 1.379 49 M HN -0.412 7.895 8.290 0.028 0.000 0.420 50 V N -0.300 119.609 119.914 -0.008 0.000 2.490 50 V HA -0.417 3.708 4.120 0.009 0.000 0.250 50 V C 1.570 177.636 176.094 -0.046 0.000 1.061 50 V CA 4.270 66.551 62.300 -0.033 0.000 1.064 50 V CB -0.428 31.327 31.823 -0.114 0.000 0.670 50 V HN 0.389 8.575 8.190 -0.007 0.000 0.461 51 T N 2.471 116.986 114.554 -0.064 0.000 2.708 51 T HA -0.411 3.890 4.350 -0.083 0.000 0.266 51 T C 1.847 176.535 174.700 -0.020 0.000 1.037 51 T CA 4.733 66.798 62.100 -0.060 0.000 1.146 51 T CB -0.851 67.980 68.868 -0.061 0.000 0.865 51 T HN -0.334 7.763 8.240 -0.068 0.102 0.435 52 Q N 2.366 122.163 119.800 -0.005 0.000 2.045 52 Q HA -0.345 4.002 4.340 0.011 0.000 0.206 52 Q C 2.322 178.342 176.000 0.032 0.000 0.991 52 Q CA 3.132 58.943 55.803 0.013 0.000 0.851 52 Q CB -0.699 28.048 28.738 0.014 0.000 0.911 52 Q HN -0.531 7.733 8.270 -0.010 0.000 0.418 53 L N -1.777 119.469 121.223 0.038 0.000 2.017 53 L HA -0.403 3.974 4.340 0.061 0.000 0.208 53 L C 2.205 179.137 176.870 0.105 0.000 1.073 53 L CA 3.269 58.147 54.840 0.064 0.000 0.745 53 L CB -0.370 41.725 42.059 0.061 0.000 0.894 53 L HN -0.327 7.920 8.230 0.028 0.000 0.432 54 S N -0.459 115.299 115.700 0.097 0.000 2.370 54 S HA -0.390 4.265 4.470 0.308 0.000 0.226 54 S C 2.407 177.080 174.600 0.121 0.000 1.033 54 S CA 3.641 61.925 58.200 0.139 0.000 1.011 54 S CB -0.265 62.935 63.200 0.000 0.000 0.852 54 S HN -0.026 8.317 8.310 0.054 0.000 0.457 55 R N 0.537 121.075 120.500 0.064 0.000 2.075 55 R HA -0.274 4.135 4.340 0.114 0.000 0.232 55 R C 2.437 178.813 176.300 0.126 0.000 1.126 55 R CA 3.446 59.599 56.100 0.089 0.000 0.963 55 R CB -0.188 30.135 30.300 0.038 0.000 0.858 55 R HN 0.353 8.537 8.270 0.034 0.106 0.435 56 Q N -0.600 119.259 119.800 0.098 0.000 2.084 56 Q HA -0.336 4.040 4.340 0.061 0.000 0.202 56 Q C 2.390 178.458 176.000 0.113 0.000 0.978 56 Q CA 3.734 59.586 55.803 0.083 0.000 0.844 56 Q CB -0.106 28.668 28.738 0.060 0.000 0.898 56 Q HN 0.030 8.349 8.270 0.082 0.000 0.426 57 E N -0.687 119.618 120.200 0.174 0.000 2.106 57 E HA -0.260 4.169 4.350 0.131 0.000 0.192 57 E C 2.345 179.122 176.600 0.295 0.000 0.984 57 E CA 2.905 59.431 56.400 0.209 0.000 0.806 57 E CB -0.073 29.773 29.700 0.242 0.000 0.750 57 E HN -0.341 8.130 8.360 0.184 0.000 0.458 58 F N 1.006 121.063 119.950 0.178 0.000 2.325 58 F HA -0.059 4.758 4.527 0.234 -0.150 0.299 58 F C 1.269 177.108 175.800 0.064 0.000 1.090 58 F CA 1.970 60.054 58.000 0.141 0.000 1.392 58 F CB 0.391 39.398 39.000 0.011 0.000 1.053 58 F HN -0.269 8.288 8.300 0.429 0.000 0.521 59 D N -1.881 118.511 120.400 -0.013 0.000 2.234 59 D HA -0.163 4.324 4.640 -0.255 0.000 0.205 59 D C 1.357 177.598 176.300 -0.097 0.000 0.962 59 D CA 2.742 56.671 54.000 -0.118 0.000 0.855 59 D CB 0.051 40.830 40.800 -0.034 0.000 0.951 59 D HN -0.185 8.141 8.370 0.110 0.110 0.500 60 K N -2.934 117.448 120.400 -0.030 0.000 2.186 60 K HA -0.043 4.257 4.320 -0.034 0.000 0.202 60 K C -0.267 176.315 176.600 -0.031 0.000 1.052 60 K CA 0.897 57.171 56.287 -0.022 0.000 0.965 60 K CB 0.849 33.354 32.500 0.009 0.000 0.746 60 K HN -0.615 7.645 8.250 0.018 0.000 0.457 61 D N -1.178 119.212 120.400 -0.017 0.000 2.421 61 D HA 0.183 4.806 4.640 -0.029 0.000 0.254 61 D C -1.342 174.935 176.300 -0.037 0.000 1.238 61 D CA -0.838 53.158 54.000 -0.006 0.000 0.919 61 D CB 1.374 42.201 40.800 0.045 0.000 1.152 61 D HN -0.368 8.009 8.370 0.012 0.000 0.552 62 N N 3.703 122.313 118.700 -0.150 0.000 2.449 62 N HA -0.001 4.411 4.740 -0.754 -0.124 0.191 62 N C -0.074 175.462 175.510 0.045 0.000 1.161 62 N CA 0.992 53.864 53.050 -0.295 0.000 0.863 62 N CB 0.369 38.665 38.487 -0.318 0.000 0.980 62 N HN 0.423 8.729 8.380 -0.123 0.000 0.458 63 N N -1.565 117.203 118.700 0.113 0.000 2.238 63 N HA 0.280 5.135 4.740 0.192 0.000 0.235 63 N C -1.462 174.151 175.510 0.172 0.000 1.209 63 N CA -0.223 52.917 53.050 0.150 0.000 0.879 63 N CB 1.121 39.653 38.487 0.075 0.000 1.136 63 N HN -0.025 8.655 8.380 0.074 -0.255 0.517 64 T N 2.225 116.927 114.554 0.246 0.000 2.817 64 T HA -0.219 4.160 4.350 0.049 0.000 0.295 64 T C -0.565 174.214 174.700 0.132 0.000 0.958 64 T CA 1.016 63.200 62.100 0.140 0.000 1.157 64 T CB 0.490 69.431 68.868 0.122 0.000 0.898 64 T HN -0.829 7.624 8.240 0.330 -0.015 0.536 65 L N 7.157 128.383 121.223 0.006 0.000 2.462 65 L HA 0.022 4.431 4.340 0.116 0.000 0.272 65 L C -1.844 174.963 176.870 -0.105 0.000 1.166 65 L CA 0.780 55.631 54.840 0.020 0.000 0.880 65 L CB 0.661 42.717 42.059 -0.004 0.000 1.142 65 L HN 0.283 8.500 8.230 -0.022 0.000 0.473 66 F N 6.413 126.361 119.950 -0.004 0.000 2.458 66 F HA 0.746 5.459 4.527 -0.011 -0.192 0.336 66 F C 0.038 175.828 175.800 -0.017 0.000 1.114 66 F CA -1.060 56.926 58.000 -0.023 0.000 0.987 66 F CB 2.712 41.669 39.000 -0.072 0.000 1.130 66 F HN -0.197 8.264 8.300 0.268 0.000 0.458 67 L N 2.011 123.315 121.223 0.136 0.000 2.422 67 L HA 0.635 5.029 4.340 0.090 0.000 0.264 67 L C -2.242 174.683 176.870 0.093 0.000 0.984 67 L CA -0.586 54.307 54.840 0.089 0.000 0.819 67 L CB 3.364 45.446 42.059 0.039 0.000 1.330 67 L HN 0.508 8.794 8.230 0.094 0.000 0.410 68 V N 2.293 122.255 119.914 0.080 0.000 2.487 68 V HA 0.863 5.252 4.120 0.089 -0.215 0.298 68 V C 0.085 176.220 176.094 0.068 0.000 1.028 68 V CA -1.091 61.258 62.300 0.081 0.000 0.860 68 V CB 2.713 34.585 31.823 0.081 0.000 0.991 68 V HN 0.194 8.426 8.190 0.070 0.000 0.427 69 G N 6.728 115.569 108.800 0.069 0.000 2.620 69 G HA2 0.421 4.412 3.960 0.051 0.000 0.301 69 G HA3 0.421 4.407 3.960 0.043 0.000 0.301 69 G C -2.483 172.457 174.900 0.065 0.000 1.347 69 G CA -0.771 44.362 45.100 0.056 0.000 0.971 69 G HN 0.154 8.491 8.290 0.078 0.000 0.488 70 G N -1.603 107.231 108.800 0.057 0.000 2.481 70 G HA2 0.734 4.887 3.960 0.059 0.000 0.315 70 G HA3 0.734 4.734 3.960 0.067 0.000 0.315 70 G C -1.966 172.954 174.900 0.033 0.000 1.231 70 G CA -1.579 43.554 45.100 0.055 0.000 0.968 70 G HN -0.023 8.296 8.290 0.048 0.000 0.482 71 A N -0.182 122.652 122.820 0.023 0.000 2.296 71 A HA 0.243 4.570 4.320 0.012 0.000 0.264 71 A C 1.429 179.020 177.584 0.012 0.000 1.097 71 A CA -0.958 51.087 52.037 0.013 0.000 0.811 71 A CB 0.977 19.979 19.000 0.004 0.000 1.072 71 A HN -0.233 7.931 8.150 0.022 0.000 0.495 72 K N -1.245 119.159 120.400 0.007 0.000 2.152 72 K HA -0.289 4.035 4.320 0.007 0.000 0.206 72 K C 0.818 177.422 176.600 0.008 0.000 1.048 72 K CA 2.392 58.682 56.287 0.006 0.000 0.933 72 K CB -0.221 32.280 32.500 0.002 0.000 0.721 72 K HN 0.488 8.741 8.250 0.005 0.000 0.447 73 E N -2.732 117.470 120.200 0.004 0.000 2.481 73 E HA -0.119 4.233 4.350 0.003 0.000 0.195 73 E C -0.169 176.433 176.600 0.004 0.000 1.047 73 E CA 0.035 56.436 56.400 0.002 0.000 0.867 73 E CB -0.226 29.470 29.700 -0.005 0.000 0.858 73 E HN -0.103 8.235 8.360 0.002 0.023 0.513 74 V N 2.398 122.318 119.914 0.010 0.000 2.498 74 V HA 0.046 4.168 4.120 0.004 0.000 0.279 74 V C -1.736 174.383 176.094 0.042 0.000 1.048 74 V CA -2.065 60.245 62.300 0.017 0.000 0.967 74 V CB 0.288 32.124 31.823 0.022 0.000 0.988 74 V HN -0.512 7.493 8.190 0.012 0.193 0.473 75 P HA 0.150 4.614 4.420 0.074 0.000 0.276 75 P C -0.772 176.606 177.300 0.131 0.000 1.244 75 P CA -1.305 61.837 63.100 0.071 0.000 0.801 75 P CB 1.243 32.968 31.700 0.040 0.000 1.006 76 Y N 3.456 123.759 120.300 0.006 0.000 2.274 76 Y HA -0.399 4.158 4.550 0.011 0.000 0.290 76 Y C 1.182 177.089 175.900 0.011 0.000 1.145 76 Y CA 2.482 60.587 58.100 0.008 0.000 1.203 76 Y CB -0.160 38.302 38.460 0.005 0.000 0.984 76 Y HN 0.472 8.888 8.280 0.227 0.000 0.533 77 E N -2.981 117.156 120.200 -0.106 0.000 2.118 77 E HA -0.424 3.707 4.350 -0.364 0.000 0.195 77 E C 2.557 179.098 176.600 -0.099 0.000 0.992 77 E CA 3.858 60.143 56.400 -0.191 0.000 0.804 77 E CB -0.852 28.788 29.700 -0.100 0.000 0.741 77 E HN 0.475 8.823 8.360 0.004 0.015 0.458 78 E N -1.391 118.801 120.200 -0.013 0.000 2.107 78 E HA -0.241 4.120 4.350 0.019 0.000 0.191 78 E C 2.167 178.807 176.600 0.066 0.000 0.982 78 E CA 2.680 59.097 56.400 0.028 0.000 0.809 78 E CB -0.585 29.134 29.700 0.033 0.000 0.756 78 E HN -0.730 7.522 8.360 0.010 0.113 0.459 79 V N 0.587 120.555 119.914 0.090 0.000 2.407 79 V HA -0.399 3.806 4.120 0.142 0.000 0.248 79 V C 1.962 178.104 176.094 0.081 0.000 1.055 79 V CA 3.705 66.088 62.300 0.139 0.000 1.049 79 V CB -1.129 30.848 31.823 0.256 0.000 0.662 79 V HN -0.621 7.535 8.190 0.099 0.093 0.455 80 I N -0.191 120.358 120.570 -0.036 0.000 2.179 80 I HA -0.549 3.595 4.170 -0.044 0.000 0.242 80 I C 1.938 178.031 176.117 -0.040 0.000 1.088 80 I CA 2.810 64.053 61.300 -0.095 0.000 1.357 80 I CB -1.828 36.017 38.000 -0.257 0.000 1.051 80 I HN -0.005 8.045 8.210 -0.110 0.094 0.409 81 K N -0.300 120.086 120.400 -0.023 0.000 2.044 81 K HA -0.424 3.888 4.320 -0.014 0.000 0.210 81 K C 2.277 178.888 176.600 0.018 0.000 1.049 81 K CA 3.812 60.103 56.287 0.006 0.000 0.927 81 K CB -0.221 32.302 32.500 0.038 0.000 0.713 81 K HN -0.483 7.678 8.250 -0.034 0.070 0.443 82 A N -0.803 122.051 122.820 0.057 0.000 1.883 82 A HA -0.243 4.045 4.320 -0.052 0.000 0.217 82 A C 2.341 179.912 177.584 -0.022 0.000 1.186 82 A CA 3.158 55.208 52.037 0.021 0.000 0.624 82 A CB -0.892 18.177 19.000 0.114 0.000 0.822 82 A HN -0.363 7.839 8.150 0.087 0.000 0.444 83 L N -2.808 118.418 121.223 0.006 0.000 2.083 83 L HA -0.501 3.830 4.340 -0.015 0.000 0.209 83 L C 2.360 179.220 176.870 -0.017 0.000 1.083 83 L CA 2.890 57.726 54.840 -0.007 0.000 0.752 83 L CB -0.963 41.102 42.059 0.009 0.000 0.899 83 L HN -0.250 7.997 8.230 0.028 0.000 0.433 84 N N -0.617 118.072 118.700 -0.019 0.000 2.120 84 N HA -0.275 4.463 4.740 -0.004 0.000 0.188 84 N C 2.461 177.973 175.510 0.003 0.000 1.024 84 N CA 3.147 56.193 53.050 -0.007 0.000 0.852 84 N CB 0.027 38.502 38.487 -0.021 0.000 1.003 84 N HN 0.051 8.323 8.380 -0.019 0.097 0.424 85 L N -0.890 120.310 121.223 -0.038 0.000 2.083 85 L HA -0.311 3.999 4.340 -0.050 0.000 0.209 85 L C 2.064 178.880 176.870 -0.091 0.000 1.083 85 L CA 3.018 57.816 54.840 -0.071 0.000 0.752 85 L CB -0.484 41.499 42.059 -0.127 0.000 0.899 85 L HN 0.097 8.211 8.230 -0.044 0.090 0.433 86 L N -1.986 119.175 121.223 -0.104 0.000 2.046 86 L HA -0.411 3.802 4.340 -0.211 0.000 0.208 86 L C 2.419 179.202 176.870 -0.146 0.000 1.077 86 L CA 3.398 58.137 54.840 -0.167 0.000 0.747 86 L CB -1.418 40.529 42.059 -0.187 0.000 0.896 86 L HN -0.403 7.775 8.230 -0.087 0.000 0.432 87 H N 0.162 119.141 119.070 -0.152 0.000 2.353 87 H HA -0.228 4.238 4.556 -0.150 0.000 0.300 87 H C 3.087 178.354 175.328 -0.101 0.000 1.090 87 H CA 3.937 59.910 56.048 -0.125 0.000 1.327 87 H CB 0.114 29.824 29.762 -0.087 0.000 1.383 87 H HN -0.391 7.921 8.280 0.053 0.000 0.508 88 L N -0.510 120.680 121.223 -0.055 0.000 2.079 88 L HA -0.280 4.006 4.340 -0.089 0.000 0.210 88 L C 1.001 177.795 176.870 -0.127 0.000 1.081 88 L CA 2.408 57.197 54.840 -0.085 0.000 0.752 88 L CB 0.255 42.292 42.059 -0.036 0.000 0.896 88 L HN -0.115 8.047 8.230 0.016 0.078 0.433 89 A N -4.767 117.973 122.820 -0.134 0.000 2.337 89 A HA 0.147 4.416 4.320 -0.086 0.000 0.227 89 A C 0.023 177.527 177.584 -0.134 0.000 1.259 89 A CA -0.607 51.360 52.037 -0.116 0.000 0.870 89 A CB 0.154 19.090 19.000 -0.106 0.000 0.927 89 A HN -0.621 7.437 8.150 -0.135 0.011 0.497 90 G N -0.796 107.880 108.800 -0.208 0.000 2.295 90 G HA2 -0.272 3.571 3.960 -0.296 0.000 0.287 90 G HA3 -0.272 3.633 3.960 -0.092 0.000 0.287 90 G C -0.160 174.544 174.900 -0.327 0.000 1.055 90 G CA 1.005 45.981 45.100 -0.205 0.000 0.922 90 G HN -0.428 7.501 8.290 -0.257 0.207 0.503 91 I N -3.106 117.156 120.570 -0.513 0.000 3.172 91 I HA -0.072 3.113 4.170 -1.641 0.000 0.278 91 I C -1.248 174.396 176.117 -0.788 0.000 1.174 91 I CA 1.131 61.841 61.300 -0.982 0.000 1.445 91 I CB 1.296 38.742 38.000 -0.924 0.000 1.175 91 I HN 0.410 8.285 8.210 -0.387 0.103 0.447 92 K N 0.000 120.163 120.400 -0.395 0.000 0.000 92 K HA 0.000 4.220 4.320 -0.166 0.000 0.000 92 K CA 0.000 56.180 56.287 -0.179 0.000 0.000 92 K CB 0.000 32.394 32.500 -0.176 0.000 0.000 92 K HN 0.000 8.057 8.250 -0.321 0.000 0.000