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_A 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 45.097 45.100 -0.006 0.000 0.000 20 S N 0.681 116.373 115.700 -0.014 0.000 2.368 20 S HA 0.040 4.504 4.470 -0.009 0.000 0.224 20 S C -0.310 174.276 174.600 -0.022 0.000 1.029 20 S CA 1.675 59.867 58.200 -0.014 0.000 0.988 20 S CB 0.439 63.633 63.200 -0.011 0.000 0.838 20 S HN 0.268 8.570 8.310 -0.012 0.000 0.462 21 V N 2.730 122.624 119.914 -0.033 0.000 2.378 21 V HA 0.293 4.390 4.120 -0.037 0.000 0.288 21 V C -1.909 174.139 176.094 -0.076 0.000 1.016 21 V CA -2.930 59.343 62.300 -0.044 0.000 0.840 21 V CB 0.313 32.113 31.823 -0.038 0.000 0.994 21 V HN -0.578 7.592 8.190 -0.032 0.000 0.431 22 P HA -0.114 4.275 4.420 -0.173 -0.072 0.273 22 P C -1.456 175.711 177.300 -0.221 0.000 1.248 22 P CA -0.014 62.995 63.100 -0.152 0.000 0.817 22 P CB 0.686 32.322 31.700 -0.108 0.000 0.995 23 V N -1.134 118.539 119.914 -0.401 0.000 2.384 23 V HA 0.465 4.603 4.120 -0.268 -0.178 0.287 23 V C -0.798 175.138 176.094 -0.264 0.000 1.020 23 V CA -0.627 61.403 62.300 -0.451 0.000 0.850 23 V CB 1.153 32.384 31.823 -0.986 0.000 0.987 23 V HN 0.433 8.335 8.190 -0.479 0.000 0.436 24 I N 7.225 127.732 120.570 -0.104 0.000 2.378 24 I HA 0.436 4.765 4.170 -0.002 -0.160 0.291 24 I C -1.630 174.511 176.117 0.039 0.000 0.992 24 I CA -1.560 59.730 61.300 -0.016 0.000 1.154 24 I CB 2.250 40.243 38.000 -0.011 0.000 1.315 24 I HN 0.912 8.961 8.210 -0.094 0.106 0.448 25 L N 8.103 129.375 121.223 0.083 0.000 2.305 25 L HA 0.755 5.322 4.340 0.098 -0.168 0.284 25 L C -2.114 174.822 176.870 0.109 0.000 1.013 25 L CA -1.489 53.414 54.840 0.104 0.000 0.819 25 L CB 2.880 45.009 42.059 0.115 0.000 1.227 25 L HN 0.639 8.922 8.230 0.088 0.000 0.417 26 E N 6.951 127.222 120.200 0.119 0.000 2.151 26 E HA 0.797 5.443 4.350 0.098 -0.237 0.275 26 E C -0.746 175.948 176.600 0.157 0.000 0.936 26 E CA -2.003 54.463 56.400 0.111 0.000 0.777 26 E CB 3.276 33.018 29.700 0.071 0.000 1.108 26 E HN 1.086 9.403 8.360 0.120 0.115 0.401 27 V N 5.084 125.084 119.914 0.143 0.000 2.427 27 V HA -0.074 4.143 4.120 0.161 0.000 0.268 27 V C -0.933 175.161 176.094 -0.001 0.000 1.046 27 V CA 0.885 63.251 62.300 0.111 0.000 0.970 27 V CB -0.314 31.585 31.823 0.126 0.000 1.001 27 V HN 0.727 8.988 8.190 0.118 0.000 0.476 28 A N 8.007 130.771 122.820 -0.094 0.000 2.140 28 A HA 0.391 4.688 4.320 -0.039 0.000 0.209 28 A C -0.379 177.142 177.584 -0.105 0.000 1.181 28 A CA 0.506 52.494 52.037 -0.083 0.000 0.824 28 A CB 1.145 20.097 19.000 -0.080 0.000 0.879 28 A HN 0.273 8.305 8.150 -0.197 0.000 0.480 29 G N -1.604 107.092 108.800 -0.173 0.000 2.927 29 G HA2 0.051 3.961 3.960 -0.083 0.000 0.111 29 G HA3 0.051 3.939 3.960 -0.120 0.000 0.111 29 G C -1.984 172.816 174.900 -0.167 0.000 1.198 29 G CA 0.011 45.030 45.100 -0.135 0.000 1.382 29 G HN -0.828 7.299 8.290 -0.272 0.000 0.663 30 I N 2.256 122.734 120.570 -0.154 0.000 2.388 30 I HA 0.157 4.262 4.170 -0.107 0.000 0.281 30 I C 0.154 176.176 176.117 -0.158 0.000 1.046 30 I CA -1.173 60.054 61.300 -0.122 0.000 1.187 30 I CB -1.417 36.548 38.000 -0.059 0.000 1.351 30 I HN 0.028 8.157 8.210 -0.135 0.000 0.472 31 G N 4.452 113.112 108.800 -0.233 0.000 2.179 31 G HA2 -0.367 3.677 3.960 0.141 0.000 0.260 31 G HA3 -0.367 3.584 3.960 -0.015 0.000 0.260 31 G C -1.561 173.132 174.900 -0.345 0.000 0.977 31 G CA 0.467 45.490 45.100 -0.129 0.000 0.641 31 G HN 0.060 8.195 8.290 -0.259 0.000 0.533 32 K N -0.378 119.647 120.400 -0.624 0.000 2.213 32 K HA 0.644 4.983 4.320 -0.191 -0.133 0.270 32 K C -1.189 174.980 176.600 -0.717 0.000 1.002 32 K CA -0.984 55.041 56.287 -0.437 0.000 0.868 32 K CB 1.103 33.471 32.500 -0.220 0.000 1.093 32 K HN -0.604 7.211 8.250 -0.602 0.074 0.454 33 Y N 1.480 121.790 120.300 0.017 0.000 2.581 33 Y HA 0.689 5.387 4.550 0.021 -0.136 0.345 33 Y C -1.833 174.080 175.900 0.021 0.000 1.036 33 Y CA -1.940 56.173 58.100 0.021 0.000 1.042 33 Y CB 4.904 43.379 38.460 0.024 0.000 1.289 33 Y HN 0.217 8.554 8.280 0.095 0.000 0.471 34 A N -0.635 122.295 122.820 0.184 0.000 2.386 34 A HA 1.100 5.649 4.320 0.096 -0.171 0.311 34 A C -2.362 175.284 177.584 0.103 0.000 1.068 34 A CA -2.521 49.582 52.037 0.109 0.000 0.743 34 A CB 3.526 22.566 19.000 0.068 0.000 1.258 34 A HN 0.971 9.248 8.150 0.212 0.000 0.429 35 I N -2.610 118.006 120.570 0.076 0.000 2.533 35 I HA 1.033 5.455 4.170 0.066 -0.213 0.290 35 I C -2.010 174.128 176.117 0.035 0.000 1.056 35 I CA -2.001 59.336 61.300 0.062 0.000 1.057 35 I CB 3.930 41.971 38.000 0.069 0.000 1.240 35 I HN 0.832 8.976 8.210 0.067 0.106 0.423 36 S N 5.970 121.680 115.700 0.017 0.000 2.474 36 S HA 0.749 5.443 4.470 0.004 -0.222 0.321 36 S C -0.915 173.667 174.600 -0.029 0.000 1.080 36 S CA -1.984 56.214 58.200 -0.003 0.000 1.106 36 S CB 1.368 64.564 63.200 -0.006 0.000 0.984 36 S HN 0.968 9.167 8.310 0.018 0.121 0.464 37 I N 7.917 128.474 120.570 -0.023 0.000 2.359 37 I HA 0.104 4.231 4.170 -0.071 0.000 0.284 37 I C 0.160 176.257 176.117 -0.033 0.000 1.018 37 I CA -1.019 60.258 61.300 -0.038 0.000 1.173 37 I CB 1.098 39.090 38.000 -0.014 0.000 1.326 37 I HN 1.092 9.193 8.210 -0.009 0.104 0.462 38 G N 9.436 118.208 108.800 -0.047 0.000 2.390 38 G HA2 -0.419 3.517 3.960 -0.039 0.000 0.299 38 G HA3 -0.419 3.524 3.960 -0.028 0.000 0.299 38 G C 0.357 175.244 174.900 -0.022 0.000 1.002 38 G CA 1.099 46.178 45.100 -0.034 0.000 0.979 38 G HN 0.452 8.700 8.290 -0.070 0.000 0.513 39 G N -2.297 106.490 108.800 -0.021 0.000 2.299 39 G HA2 -0.497 3.455 3.960 -0.013 0.000 0.237 39 G HA3 -0.497 3.456 3.960 -0.011 0.000 0.237 39 G C -0.559 174.336 174.900 -0.007 0.000 1.027 39 G CA -0.220 44.872 45.100 -0.013 0.000 0.619 39 G HN 0.164 8.435 8.290 -0.028 0.003 0.513 40 E N 3.305 123.501 120.200 -0.006 0.000 2.229 40 E HA 0.032 4.382 4.350 0.001 0.000 0.283 40 E C -1.752 174.850 176.600 0.003 0.000 1.030 40 E CA -0.922 55.478 56.400 -0.000 0.000 0.836 40 E CB 1.212 30.913 29.700 0.002 0.000 1.068 40 E HN -0.201 7.976 8.360 -0.010 0.178 0.401 41 R N 6.923 127.428 120.500 0.008 0.000 2.393 41 R HA 0.512 5.053 4.340 0.014 -0.193 0.310 41 R C -0.746 175.565 176.300 0.019 0.000 0.968 41 R CA -1.204 54.905 56.100 0.014 0.000 0.867 41 R CB 1.766 32.074 30.300 0.013 0.000 1.124 41 R HN 0.487 8.761 8.270 0.007 0.000 0.450 42 Q N 6.550 126.367 119.800 0.027 0.000 2.331 42 Q HA 0.341 4.697 4.340 0.026 0.000 0.267 42 Q C -1.412 174.613 176.000 0.041 0.000 1.006 42 Q CA -1.211 54.612 55.803 0.032 0.000 0.818 42 Q CB 2.568 31.328 28.738 0.036 0.000 1.276 42 Q HN 0.980 9.151 8.270 0.031 0.117 0.450 43 E N 3.408 123.629 120.200 0.035 0.000 2.263 43 E HA 0.126 4.505 4.350 0.047 0.000 0.264 43 E C 0.363 176.985 176.600 0.037 0.000 0.923 43 E CA -0.790 55.632 56.400 0.037 0.000 0.802 43 E CB 1.848 31.563 29.700 0.024 0.000 1.228 43 E HN 0.375 8.753 8.360 0.029 0.000 0.417 44 G N 0.299 109.120 108.800 0.037 0.000 2.160 44 G HA2 -0.402 3.570 3.960 0.020 0.000 0.244 44 G HA3 -0.402 3.573 3.960 0.025 0.000 0.244 44 G C -0.695 174.236 174.900 0.053 0.000 1.022 44 G CA 0.277 45.396 45.100 0.032 0.000 0.741 44 G HN 0.435 8.746 8.290 0.035 0.000 0.508 45 L N -1.214 120.061 121.223 0.086 0.000 2.375 45 L HA 0.299 4.688 4.340 0.081 0.000 0.271 45 L C 0.110 177.083 176.870 0.172 0.000 1.107 45 L CA -1.061 53.846 54.840 0.112 0.000 0.806 45 L CB 0.668 42.797 42.059 0.117 0.000 1.146 45 L HN -0.527 7.759 8.230 0.093 0.000 0.447 46 T N -2.939 111.700 114.554 0.140 0.000 2.881 46 T HA 0.268 4.738 4.350 0.200 0.000 0.278 46 T C 1.268 176.072 174.700 0.174 0.000 0.982 46 T CA -2.209 59.991 62.100 0.166 0.000 0.989 46 T CB 2.254 71.177 68.868 0.091 0.000 1.058 46 T HN -0.140 8.158 8.240 0.098 0.000 0.529 47 E N 1.108 121.415 120.200 0.177 0.000 2.072 47 E HA -0.401 3.816 4.350 -0.223 0.000 0.191 47 E C 2.303 178.877 176.600 -0.043 0.000 0.985 47 E CA 3.703 60.101 56.400 -0.003 0.000 0.801 47 E CB -0.741 28.991 29.700 0.052 0.000 0.750 47 E HN 0.689 9.176 8.360 0.212 0.000 0.452 48 E N -0.106 120.097 120.200 0.005 0.000 2.077 48 E HA -0.266 4.072 4.350 -0.020 0.000 0.193 48 E C 2.336 178.933 176.600 -0.004 0.000 0.989 48 E CA 2.808 59.206 56.400 -0.005 0.000 0.800 48 E CB -0.378 29.328 29.700 0.009 0.000 0.746 48 E HN 0.021 8.402 8.360 0.035 0.000 0.452 49 M N 0.272 119.880 119.600 0.014 0.000 2.200 49 M HA -0.271 4.218 4.480 0.015 0.000 0.265 49 M C 1.861 178.167 176.300 0.010 0.000 1.066 49 M CA 3.745 59.056 55.300 0.019 0.000 1.127 49 M CB 0.395 33.016 32.600 0.035 0.000 1.379 49 M HN -0.406 7.901 8.290 0.029 0.000 0.420 50 V N -0.220 119.689 119.914 -0.008 0.000 2.490 50 V HA -0.499 3.627 4.120 0.009 0.000 0.250 50 V C 1.310 177.377 176.094 -0.045 0.000 1.061 50 V CA 4.224 66.505 62.300 -0.032 0.000 1.064 50 V CB -0.179 31.576 31.823 -0.113 0.000 0.670 50 V HN 0.418 8.605 8.190 -0.006 0.000 0.461 51 T N 2.404 116.920 114.554 -0.064 0.000 2.708 51 T HA -0.456 3.844 4.350 -0.083 0.000 0.266 51 T C 1.719 176.407 174.700 -0.020 0.000 1.037 51 T CA 5.285 67.350 62.100 -0.060 0.000 1.146 51 T CB -0.492 68.339 68.868 -0.062 0.000 0.865 51 T HN -0.362 7.735 8.240 -0.068 0.103 0.435 52 Q N 2.326 122.123 119.800 -0.005 0.000 2.045 52 Q HA -0.333 4.013 4.340 0.011 0.000 0.206 52 Q C 2.414 178.433 176.000 0.032 0.000 0.991 52 Q CA 3.101 58.912 55.803 0.013 0.000 0.851 52 Q CB -0.666 28.080 28.738 0.014 0.000 0.911 52 Q HN -0.503 7.761 8.270 -0.010 0.000 0.418 53 L N -1.827 119.419 121.223 0.039 0.000 2.027 53 L HA -0.434 3.943 4.340 0.062 0.000 0.206 53 L C 2.179 179.113 176.870 0.105 0.000 1.074 53 L CA 3.232 58.110 54.840 0.064 0.000 0.745 53 L CB -0.310 41.786 42.059 0.061 0.000 0.898 53 L HN -0.311 7.936 8.230 0.028 0.000 0.433 54 S N -0.695 115.064 115.700 0.098 0.000 2.370 54 S HA -0.357 4.299 4.470 0.310 0.000 0.226 54 S C 2.254 176.926 174.600 0.120 0.000 1.033 54 S CA 4.084 62.368 58.200 0.140 0.000 1.011 54 S CB -0.267 62.933 63.200 -0.000 0.000 0.852 54 S HN -0.008 8.335 8.310 0.055 0.000 0.457 55 R N 0.776 121.315 120.500 0.064 0.000 2.075 55 R HA -0.299 4.109 4.340 0.113 0.000 0.232 55 R C 2.358 178.733 176.300 0.126 0.000 1.126 55 R CA 3.453 59.606 56.100 0.088 0.000 0.963 55 R CB -0.160 30.163 30.300 0.038 0.000 0.858 55 R HN 0.366 8.550 8.270 0.034 0.106 0.435 56 Q N -0.592 119.267 119.800 0.098 0.000 2.084 56 Q HA -0.336 4.040 4.340 0.061 0.000 0.202 56 Q C 2.386 178.454 176.000 0.113 0.000 0.978 56 Q CA 3.729 59.582 55.803 0.082 0.000 0.844 56 Q CB -0.106 28.668 28.738 0.060 0.000 0.898 56 Q HN 0.028 8.347 8.270 0.082 0.000 0.426 57 E N -0.672 119.632 120.200 0.174 0.000 2.106 57 E HA -0.262 4.167 4.350 0.132 0.000 0.192 57 E C 2.342 179.119 176.600 0.295 0.000 0.984 57 E CA 2.917 59.443 56.400 0.209 0.000 0.806 57 E CB -0.071 29.775 29.700 0.243 0.000 0.750 57 E HN -0.338 8.133 8.360 0.184 0.000 0.458 58 F N 1.002 121.059 119.950 0.178 0.000 2.325 58 F HA -0.059 4.758 4.527 0.234 -0.149 0.299 58 F C 1.271 177.109 175.800 0.064 0.000 1.090 58 F CA 1.973 60.057 58.000 0.141 0.000 1.392 58 F CB 0.392 39.397 39.000 0.008 0.000 1.053 58 F HN -0.247 8.310 8.300 0.429 0.000 0.521 59 D N -1.870 118.522 120.400 -0.013 0.000 2.234 59 D HA -0.164 4.322 4.640 -0.255 0.000 0.205 59 D C 1.359 177.600 176.300 -0.098 0.000 0.962 59 D CA 2.753 56.682 54.000 -0.118 0.000 0.855 59 D CB 0.047 40.827 40.800 -0.034 0.000 0.951 59 D HN -0.181 8.146 8.370 0.111 0.110 0.500 60 K N -2.930 117.452 120.400 -0.030 0.000 2.186 60 K HA -0.044 4.255 4.320 -0.034 0.000 0.202 60 K C -0.270 176.311 176.600 -0.031 0.000 1.052 60 K CA 0.927 57.200 56.287 -0.022 0.000 0.965 60 K CB 0.854 33.359 32.500 0.009 0.000 0.746 60 K HN -0.612 7.649 8.250 0.018 0.000 0.457 61 D N -1.213 119.176 120.400 -0.017 0.000 2.421 61 D HA 0.184 4.806 4.640 -0.029 0.000 0.254 61 D C -1.338 174.940 176.300 -0.037 0.000 1.238 61 D CA -0.850 53.146 54.000 -0.006 0.000 0.919 61 D CB 1.360 42.187 40.800 0.045 0.000 1.152 61 D HN -0.369 8.009 8.370 0.013 0.000 0.552 62 N N 3.724 122.333 118.700 -0.151 0.000 2.449 62 N HA -0.003 4.411 4.740 -0.752 -0.125 0.191 62 N C -0.069 175.468 175.510 0.045 0.000 1.161 62 N CA 0.990 53.864 53.050 -0.295 0.000 0.863 62 N CB 0.365 38.660 38.487 -0.319 0.000 0.980 62 N HN 0.425 8.730 8.380 -0.124 0.000 0.458 63 N N -1.538 117.230 118.700 0.113 0.000 2.238 63 N HA 0.289 5.144 4.740 0.191 0.000 0.235 63 N C -1.433 174.180 175.510 0.172 0.000 1.209 63 N CA -0.290 52.850 53.050 0.149 0.000 0.879 63 N CB 1.142 39.674 38.487 0.075 0.000 1.136 63 N HN -0.045 8.636 8.380 0.074 -0.257 0.517 64 T N 2.269 116.970 114.554 0.246 0.000 2.799 64 T HA -0.196 4.184 4.350 0.050 0.000 0.296 64 T C -0.326 174.455 174.700 0.135 0.000 0.947 64 T CA 1.274 63.459 62.100 0.142 0.000 1.141 64 T CB 0.464 69.407 68.868 0.125 0.000 0.891 64 T HN -0.792 7.661 8.240 0.331 -0.015 0.533 65 L N 7.056 128.284 121.223 0.009 0.000 2.462 65 L HA 0.018 4.429 4.340 0.118 0.000 0.272 65 L C -1.721 175.088 176.870 -0.102 0.000 1.166 65 L CA 0.711 55.564 54.840 0.022 0.000 0.880 65 L CB 0.660 42.717 42.059 -0.003 0.000 1.142 65 L HN 0.263 8.480 8.230 -0.021 0.000 0.473 66 F N 6.433 126.381 119.950 -0.004 0.000 2.458 66 F HA 0.741 5.453 4.527 -0.010 -0.191 0.336 66 F C 0.041 175.831 175.800 -0.017 0.000 1.114 66 F CA -1.056 56.931 58.000 -0.022 0.000 0.987 66 F CB 2.697 41.654 39.000 -0.071 0.000 1.130 66 F HN -0.196 8.266 8.300 0.270 0.000 0.458 67 L N 2.103 123.408 121.223 0.136 0.000 2.422 67 L HA 0.616 5.010 4.340 0.090 0.000 0.264 67 L C -2.218 174.708 176.870 0.093 0.000 0.984 67 L CA -0.424 54.469 54.840 0.089 0.000 0.819 67 L CB 3.149 45.231 42.059 0.039 0.000 1.330 67 L HN 0.536 8.821 8.230 0.093 0.000 0.410 68 V N 2.551 122.514 119.914 0.080 0.000 2.487 68 V HA 0.896 5.286 4.120 0.089 -0.216 0.298 68 V C 0.387 176.522 176.094 0.069 0.000 1.028 68 V CA -1.582 60.767 62.300 0.081 0.000 0.860 68 V CB 2.366 34.238 31.823 0.081 0.000 0.991 68 V HN 0.202 8.434 8.190 0.071 0.000 0.427 69 G N 6.572 115.414 108.800 0.070 0.000 2.620 69 G HA2 0.402 4.393 3.960 0.052 0.000 0.301 69 G HA3 0.402 4.388 3.960 0.044 0.000 0.301 69 G C -2.449 172.490 174.900 0.066 0.000 1.347 69 G CA -0.734 44.400 45.100 0.057 0.000 0.971 69 G HN 0.203 8.540 8.290 0.078 0.000 0.488 70 G N -1.630 107.205 108.800 0.057 0.000 2.481 70 G HA2 0.724 4.877 3.960 0.059 0.000 0.315 70 G HA3 0.724 4.724 3.960 0.067 0.000 0.315 70 G C -1.953 172.967 174.900 0.034 0.000 1.231 70 G CA -1.564 43.570 45.100 0.056 0.000 0.968 70 G HN -0.014 8.305 8.290 0.048 0.000 0.482 71 A N -0.157 122.677 122.820 0.024 0.000 2.296 71 A HA 0.261 4.588 4.320 0.012 0.000 0.264 71 A C 1.442 179.033 177.584 0.012 0.000 1.097 71 A CA -0.927 51.118 52.037 0.013 0.000 0.811 71 A CB 0.999 20.002 19.000 0.005 0.000 1.072 71 A HN -0.227 7.937 8.150 0.022 0.000 0.495 72 K N -1.232 119.172 120.400 0.007 0.000 2.152 72 K HA -0.291 4.033 4.320 0.007 0.000 0.206 72 K C 0.816 177.421 176.600 0.008 0.000 1.048 72 K CA 2.401 58.692 56.287 0.006 0.000 0.933 72 K CB -0.219 32.283 32.500 0.002 0.000 0.721 72 K HN 0.489 8.742 8.250 0.005 0.000 0.447 73 E N -2.728 117.474 120.200 0.004 0.000 2.481 73 E HA -0.118 4.234 4.350 0.003 0.000 0.195 73 E C -0.162 176.440 176.600 0.004 0.000 1.047 73 E CA 0.026 56.427 56.400 0.002 0.000 0.867 73 E CB -0.227 29.470 29.700 -0.005 0.000 0.858 73 E HN -0.104 8.235 8.360 0.002 0.022 0.513 74 V N 2.406 122.326 119.914 0.011 0.000 2.498 74 V HA 0.047 4.169 4.120 0.004 0.000 0.279 74 V C -1.746 174.373 176.094 0.042 0.000 1.048 74 V CA -2.039 60.271 62.300 0.018 0.000 0.967 74 V CB 0.304 32.140 31.823 0.022 0.000 0.988 74 V HN -0.499 7.506 8.190 0.012 0.193 0.473 75 P HA 0.152 4.616 4.420 0.074 0.000 0.276 75 P C -0.776 176.603 177.300 0.131 0.000 1.244 75 P CA -1.310 61.833 63.100 0.071 0.000 0.801 75 P CB 1.246 32.970 31.700 0.040 0.000 1.006 76 Y N 3.467 123.771 120.300 0.006 0.000 2.274 76 Y HA -0.402 4.155 4.550 0.011 0.000 0.290 76 Y C 1.183 177.089 175.900 0.011 0.000 1.145 76 Y CA 2.500 60.605 58.100 0.008 0.000 1.203 76 Y CB -0.162 38.300 38.460 0.005 0.000 0.984 76 Y HN 0.473 8.889 8.280 0.228 0.000 0.533 77 E N -3.019 117.117 120.200 -0.107 0.000 2.118 77 E HA -0.424 3.706 4.350 -0.367 0.000 0.195 77 E C 2.561 179.100 176.600 -0.101 0.000 0.992 77 E CA 3.842 60.127 56.400 -0.192 0.000 0.804 77 E CB -0.851 28.788 29.700 -0.101 0.000 0.741 77 E HN 0.483 8.830 8.360 0.004 0.015 0.458 78 E N -1.128 119.063 120.200 -0.014 0.000 2.107 78 E HA -0.244 4.117 4.350 0.019 0.000 0.191 78 E C 2.308 178.946 176.600 0.065 0.000 0.982 78 E CA 2.598 59.014 56.400 0.028 0.000 0.809 78 E CB -0.433 29.287 29.700 0.033 0.000 0.756 78 E HN -0.705 7.548 8.360 0.009 0.113 0.459 79 V N 0.705 120.672 119.914 0.088 0.000 2.407 79 V HA -0.494 3.710 4.120 0.141 0.000 0.248 79 V C 1.818 177.960 176.094 0.079 0.000 1.055 79 V CA 4.157 66.539 62.300 0.137 0.000 1.049 79 V CB -0.434 31.541 31.823 0.252 0.000 0.662 79 V HN -0.679 7.463 8.190 0.097 0.106 0.455 80 I N -0.460 120.086 120.570 -0.039 0.000 2.163 80 I HA -0.503 3.639 4.170 -0.047 0.000 0.243 80 I C 1.868 177.960 176.117 -0.042 0.000 1.085 80 I CA 2.459 63.701 61.300 -0.097 0.000 1.347 80 I CB -1.813 36.032 38.000 -0.259 0.000 1.044 80 I HN -0.070 7.979 8.210 -0.112 0.094 0.408 81 K N -0.297 120.089 120.400 -0.024 0.000 2.044 81 K HA -0.427 3.885 4.320 -0.014 0.000 0.210 81 K C 2.272 178.883 176.600 0.017 0.000 1.049 81 K CA 3.809 60.099 56.287 0.005 0.000 0.927 81 K CB -0.217 32.306 32.500 0.037 0.000 0.713 81 K HN -0.475 7.686 8.250 -0.035 0.069 0.443 82 A N -0.796 122.058 122.820 0.056 0.000 1.883 82 A HA -0.247 4.041 4.320 -0.054 0.000 0.217 82 A C 2.335 179.906 177.584 -0.022 0.000 1.186 82 A CA 3.160 55.210 52.037 0.021 0.000 0.624 82 A CB -0.893 18.175 19.000 0.114 0.000 0.822 82 A HN -0.354 7.848 8.150 0.087 0.000 0.444 83 L N -2.801 118.425 121.223 0.005 0.000 2.083 83 L HA -0.503 3.828 4.340 -0.015 0.000 0.209 83 L C 2.369 179.229 176.870 -0.017 0.000 1.083 83 L CA 2.900 57.736 54.840 -0.007 0.000 0.752 83 L CB -0.960 41.105 42.059 0.009 0.000 0.899 83 L HN -0.226 8.020 8.230 0.028 0.000 0.433 84 N N -0.630 118.058 118.700 -0.019 0.000 2.120 84 N HA -0.275 4.462 4.740 -0.005 0.000 0.188 84 N C 2.463 177.975 175.510 0.003 0.000 1.024 84 N CA 3.140 56.186 53.050 -0.008 0.000 0.852 84 N CB 0.030 38.505 38.487 -0.021 0.000 1.003 84 N HN 0.056 8.327 8.380 -0.019 0.098 0.424 85 L N -0.888 120.312 121.223 -0.039 0.000 2.083 85 L HA -0.310 3.999 4.340 -0.051 0.000 0.209 85 L C 2.073 178.888 176.870 -0.092 0.000 1.083 85 L CA 3.014 57.811 54.840 -0.072 0.000 0.752 85 L CB -0.491 41.491 42.059 -0.128 0.000 0.899 85 L HN 0.101 8.214 8.230 -0.044 0.090 0.433 86 L N -1.973 119.187 121.223 -0.105 0.000 2.046 86 L HA -0.410 3.804 4.340 -0.211 0.000 0.208 86 L C 2.416 179.198 176.870 -0.146 0.000 1.077 86 L CA 3.393 58.132 54.840 -0.168 0.000 0.747 86 L CB -1.423 40.523 42.059 -0.188 0.000 0.896 86 L HN -0.391 7.786 8.230 -0.088 0.000 0.432 87 H N 0.161 119.140 119.070 -0.152 0.000 2.353 87 H HA -0.228 4.238 4.556 -0.150 0.000 0.300 87 H C 3.091 178.358 175.328 -0.101 0.000 1.090 87 H CA 3.937 59.910 56.048 -0.125 0.000 1.327 87 H CB 0.117 29.827 29.762 -0.087 0.000 1.383 87 H HN -0.404 7.908 8.280 0.053 0.000 0.508 88 L N -0.514 120.676 121.223 -0.054 0.000 2.079 88 L HA -0.281 4.007 4.340 -0.087 0.000 0.210 88 L C 1.001 177.795 176.870 -0.127 0.000 1.081 88 L CA 2.406 57.195 54.840 -0.084 0.000 0.752 88 L CB 0.253 42.291 42.059 -0.036 0.000 0.896 88 L HN -0.115 8.048 8.230 0.017 0.077 0.433 89 A N -4.776 117.964 122.820 -0.134 0.000 2.337 89 A HA 0.146 4.415 4.320 -0.086 0.000 0.227 89 A C 0.018 177.521 177.584 -0.134 0.000 1.259 89 A CA -0.607 51.360 52.037 -0.117 0.000 0.870 89 A CB 0.160 19.096 19.000 -0.106 0.000 0.927 89 A HN -0.622 7.435 8.150 -0.136 0.011 0.497 90 G N -0.799 107.876 108.800 -0.209 0.000 2.295 90 G HA2 -0.271 3.572 3.960 -0.299 0.000 0.287 90 G HA3 -0.271 3.633 3.960 -0.093 0.000 0.287 90 G C -0.163 174.540 174.900 -0.328 0.000 1.055 90 G CA 0.998 45.974 45.100 -0.207 0.000 0.922 90 G HN -0.438 7.490 8.290 -0.257 0.207 0.503 91 I N -3.111 117.151 120.570 -0.513 0.000 3.172 91 I HA -0.070 3.118 4.170 -1.637 0.000 0.278 91 I C -1.255 174.390 176.117 -0.785 0.000 1.174 91 I CA 1.111 61.824 61.300 -0.979 0.000 1.445 91 I CB 1.305 38.752 38.000 -0.922 0.000 1.175 91 I HN 0.414 8.289 8.210 -0.388 0.103 0.447 92 K N 0.000 120.164 120.400 -0.394 0.000 0.000 92 K HA 0.000 4.221 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 32.395 32.500 -0.176 0.000 0.000 92 K HN 0.000 8.057 8.250 -0.321 0.000 0.000