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 2ebw_1_A DATA FIRST_RESID 37 DATA SEQUENCE GSSGSSGTSS TIFSGVAIYV NGYTDPSAEE LRKLMMLHGG QYHVYYSRSK DATA SEQUENCE TTHIIATNLP NAKIKELKGE KVIRPEWIVE SIKAGRLLSY IPYQLYT 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 37 G C 0.000 174.900 174.900 0.001 0.000 0.946 37 G CA 0.000 45.101 45.100 0.001 0.000 0.502 38 S N 0.636 116.336 115.700 -0.001 0.000 2.578 38 S HA 0.530 4.999 4.470 -0.002 0.000 0.272 38 S C -1.047 173.550 174.600 -0.004 0.000 1.145 38 S CA -0.759 57.440 58.200 -0.002 0.000 0.835 38 S CB 1.555 64.754 63.200 -0.002 0.000 1.104 38 S HN 0.366 8.676 8.310 -0.001 0.000 0.458 39 S N 2.079 117.775 115.700 -0.007 0.000 2.713 39 S HA 0.286 4.752 4.470 -0.007 0.000 0.283 39 S C 0.882 175.477 174.600 -0.009 0.000 1.161 39 S CA -0.281 57.914 58.200 -0.008 0.000 0.999 39 S CB 0.816 64.010 63.200 -0.011 0.000 1.039 39 S HN 0.199 8.504 8.310 -0.007 0.000 0.548 40 G N 1.059 109.853 108.800 -0.009 0.000 2.456 40 G HA2 -0.034 3.921 3.960 -0.008 0.000 0.213 40 G HA3 -0.034 3.921 3.960 -0.009 0.000 0.213 40 G C 0.181 175.074 174.900 -0.012 0.000 1.215 40 G CA 0.669 45.764 45.100 -0.009 0.000 0.805 40 G HN 0.132 8.416 8.290 -0.009 0.000 0.537 41 S N 0.471 116.163 115.700 -0.014 0.000 2.542 41 S HA 0.164 4.624 4.470 -0.018 0.000 0.245 41 S C 0.224 174.810 174.600 -0.022 0.000 1.325 41 S CA -0.608 57.582 58.200 -0.017 0.000 1.176 41 S CB -0.225 62.966 63.200 -0.016 0.000 1.045 41 S HN -0.235 8.067 8.310 -0.013 0.000 0.481 42 S N 7.004 122.689 115.700 -0.026 0.000 2.359 42 S HA -0.090 4.363 4.470 -0.029 0.000 0.224 42 S C 0.975 175.551 174.600 -0.040 0.000 1.035 42 S CA 1.492 59.672 58.200 -0.033 0.000 1.018 42 S CB 0.376 63.553 63.200 -0.039 0.000 0.876 42 S HN 0.693 8.989 8.310 -0.025 0.000 0.448 43 G N 0.700 109.474 108.800 -0.044 0.000 2.340 43 G HA2 -0.077 3.861 3.960 -0.035 0.000 0.106 43 G HA3 -0.077 3.852 3.960 -0.051 0.000 0.106 43 G C -1.182 173.684 174.900 -0.056 0.000 2.445 43 G CA -0.284 44.788 45.100 -0.046 0.000 1.363 43 G HN 0.362 8.627 8.290 -0.041 0.000 0.412 44 T N 2.418 116.919 114.554 -0.088 0.000 3.149 44 T HA 0.150 4.459 4.350 -0.068 0.000 0.373 44 T C -0.689 173.937 174.700 -0.124 0.000 1.364 44 T CA -0.761 61.277 62.100 -0.103 0.000 1.110 44 T CB -0.336 68.453 68.868 -0.132 0.000 1.127 44 T HN -0.000 8.177 8.240 -0.105 0.000 0.576 45 S N 6.584 122.237 115.700 -0.077 0.000 2.503 45 S HA 0.038 4.464 4.470 -0.073 0.000 0.317 45 S C -0.623 173.943 174.600 -0.057 0.000 1.162 45 S CA 0.953 59.115 58.200 -0.064 0.000 1.124 45 S CB -0.102 63.074 63.200 -0.039 0.000 1.207 45 S HN 0.330 8.604 8.310 -0.059 0.000 0.538 46 S N 5.796 121.454 115.700 -0.070 0.000 2.614 46 S HA 0.212 4.666 4.470 -0.026 0.000 0.275 46 S C -1.236 173.363 174.600 -0.002 0.000 1.161 46 S CA -0.052 58.127 58.200 -0.034 0.000 0.969 46 S CB 2.358 65.548 63.200 -0.017 0.000 1.059 46 S HN -0.380 7.870 8.310 -0.100 0.000 0.482 47 T N 1.654 116.208 114.554 -0.000 0.000 3.242 47 T HA 0.244 4.624 4.350 0.050 0.000 0.253 47 T C 1.441 176.131 174.700 -0.017 0.000 0.946 47 T CA -0.911 61.200 62.100 0.018 0.000 0.944 47 T CB -0.413 68.465 68.868 0.016 0.000 1.122 47 T HN 0.357 8.589 8.240 -0.012 0.000 0.546 48 I N -3.370 117.154 120.570 -0.077 0.000 2.676 48 I HA -0.148 3.896 4.170 -0.210 0.000 0.259 48 I C -0.315 175.531 176.117 -0.451 0.000 1.194 48 I CA 2.301 63.426 61.300 -0.292 0.000 1.473 48 I CB 0.030 37.754 38.000 -0.459 0.000 1.096 48 I HN -0.165 7.957 8.210 -0.015 0.079 0.443 49 F N -0.563 119.386 119.950 -0.002 0.000 2.881 49 F HA 0.284 4.787 4.527 -0.041 0.000 0.343 49 F C -1.496 174.315 175.800 0.019 0.000 1.233 49 F CA -2.449 55.534 58.000 -0.028 0.000 1.262 49 F CB -1.175 37.772 39.000 -0.087 0.000 0.980 49 F HN -0.632 7.672 8.300 0.077 0.042 0.506 50 S N 0.568 116.358 115.700 0.149 0.000 2.531 50 S HA -0.038 4.692 4.470 0.121 -0.187 0.279 50 S C 1.633 176.311 174.600 0.129 0.000 1.305 50 S CA 1.366 59.638 58.200 0.119 0.000 1.058 50 S CB 0.328 63.572 63.200 0.074 0.000 0.899 50 S HN -0.790 7.505 8.310 0.084 0.066 0.493 51 G N 6.500 115.372 108.800 0.120 0.000 2.305 51 G HA2 -0.382 3.645 3.960 0.112 0.000 0.287 51 G HA3 -0.382 3.644 3.960 0.110 0.000 0.287 51 G C -1.406 173.587 174.900 0.155 0.000 1.036 51 G CA 0.601 45.774 45.100 0.121 0.000 0.887 51 G HN 0.601 8.956 8.290 0.110 0.000 0.505 52 V N 0.774 120.789 119.914 0.168 0.000 2.284 52 V HA 0.100 4.371 4.120 0.251 0.000 0.274 52 V C -1.393 174.772 176.094 0.118 0.000 1.023 52 V CA -2.137 60.284 62.300 0.202 0.000 0.808 52 V CB -0.586 31.398 31.823 0.268 0.000 1.035 52 V HN -0.788 7.480 8.190 0.154 0.014 0.445 53 A N 8.710 131.604 122.820 0.123 0.000 2.328 53 A HA 0.589 5.021 4.320 -0.142 -0.198 0.284 53 A C -1.267 176.333 177.584 0.025 0.000 1.160 53 A CA -1.498 50.517 52.037 -0.037 0.000 0.818 53 A CB 1.318 20.291 19.000 -0.045 0.000 1.087 53 A HN 0.044 8.307 8.150 0.188 0.000 0.504 54 I N -3.407 117.114 120.570 -0.081 0.000 2.740 54 I HA 0.722 5.109 4.170 0.133 -0.138 0.303 54 I C -2.416 173.692 176.117 -0.015 0.000 1.044 54 I CA -2.280 59.029 61.300 0.015 0.000 1.064 54 I CB 3.837 41.823 38.000 -0.023 0.000 1.249 54 I HN -0.154 7.944 8.210 -0.187 0.000 0.433 55 Y N 4.030 124.285 120.300 -0.074 0.000 2.333 55 Y HA 0.375 4.766 4.550 -0.266 0.000 0.324 55 Y C -2.057 173.800 175.900 -0.072 0.000 1.033 55 Y CA -1.351 56.679 58.100 -0.117 0.000 1.224 55 Y CB 1.957 40.408 38.460 -0.015 0.000 1.120 55 Y HN -0.359 8.018 8.280 0.162 0.000 0.457 56 V N 10.302 129.889 119.914 -0.544 0.000 2.508 56 V HA -0.085 4.079 4.120 -0.277 -0.210 0.281 56 V C -0.988 174.665 176.094 -0.735 0.000 1.041 56 V CA 0.266 62.300 62.300 -0.444 0.000 1.016 56 V CB 0.316 32.019 31.823 -0.200 0.000 0.984 56 V HN 0.123 8.047 8.190 -0.442 0.000 0.478 57 N N 7.902 126.326 118.700 -0.459 0.000 2.442 57 N HA 0.116 4.613 4.740 -0.404 0.000 0.274 57 N C -0.497 174.946 175.510 -0.111 0.000 1.002 57 N CA -0.636 52.226 53.050 -0.314 0.000 0.910 57 N CB 2.504 40.921 38.487 -0.117 0.000 1.244 57 N HN -0.028 8.186 8.380 -0.277 0.000 0.492 58 G N 4.902 113.658 108.800 -0.074 0.000 2.693 58 G HA2 -0.330 3.642 3.960 0.020 0.000 0.226 58 G HA3 -0.330 3.653 3.960 0.037 0.000 0.226 58 G C -1.496 173.423 174.900 0.032 0.000 1.354 58 G CA -0.410 44.695 45.100 0.009 0.000 0.873 58 G HN 0.096 8.323 8.290 -0.104 0.000 0.562 59 Y N 1.614 121.899 120.300 -0.025 0.000 2.620 59 Y HA -0.073 4.464 4.550 -0.022 0.000 0.330 59 Y C -1.382 174.508 175.900 -0.017 0.000 1.186 59 Y CA 0.781 58.870 58.100 -0.018 0.000 1.467 59 Y CB 0.836 39.291 38.460 -0.008 0.000 1.262 59 Y HN 0.188 8.596 8.280 0.213 0.000 0.550 60 T N 1.160 115.486 114.554 -0.379 0.000 2.853 60 T HA 0.452 4.823 4.350 0.035 0.000 0.311 60 T C -2.011 172.502 174.700 -0.312 0.000 1.307 60 T CA -2.236 59.756 62.100 -0.180 0.000 1.019 60 T CB 3.619 72.424 68.868 -0.105 0.000 1.264 60 T HN -0.452 7.334 8.240 -0.757 0.000 0.497 61 D N -0.105 120.235 120.400 -0.099 0.000 2.549 61 D HA 0.410 4.960 4.640 -0.151 0.000 0.251 61 D C -2.018 174.260 176.300 -0.037 0.000 1.153 61 D CA -2.875 51.081 54.000 -0.074 0.000 0.861 61 D CB 1.539 42.358 40.800 0.033 0.000 1.207 61 D HN 0.006 8.371 8.370 -0.007 0.000 0.543 62 P HA 0.059 4.423 4.420 -0.092 0.000 0.282 62 P C -0.643 176.567 177.300 -0.150 0.000 1.286 62 P CA -0.558 62.484 63.100 -0.096 0.000 0.777 62 P CB 0.790 32.443 31.700 -0.079 0.000 1.184 63 S N -2.442 113.158 115.700 -0.166 0.000 2.598 63 S HA -0.146 4.296 4.470 -0.271 -0.134 0.256 63 S C 1.964 176.482 174.600 -0.136 0.000 1.350 63 S CA 0.614 58.700 58.200 -0.191 0.000 0.984 63 S CB 0.548 63.651 63.200 -0.161 0.000 0.930 63 S HN -0.006 8.221 8.310 -0.139 0.000 0.577 64 A N 0.067 122.816 122.820 -0.117 0.000 1.930 64 A HA -0.290 4.009 4.320 -0.035 0.000 0.217 64 A C 2.284 179.817 177.584 -0.084 0.000 1.175 64 A CA 3.364 55.370 52.037 -0.052 0.000 0.627 64 A CB -0.483 18.511 19.000 -0.010 0.000 0.815 64 A HN 0.669 8.738 8.150 -0.135 0.000 0.443 65 E N -1.853 118.278 120.200 -0.115 0.000 2.085 65 E HA -0.332 3.881 4.350 -0.228 0.000 0.194 65 E C 2.518 179.017 176.600 -0.168 0.000 0.994 65 E CA 3.378 59.681 56.400 -0.161 0.000 0.801 65 E CB -0.318 29.313 29.700 -0.115 0.000 0.743 65 E HN 0.378 8.679 8.360 -0.099 0.000 0.453 66 E N -1.113 119.011 120.200 -0.127 0.000 2.031 66 E HA -0.282 4.005 4.350 -0.104 0.000 0.193 66 E C 2.602 179.128 176.600 -0.124 0.000 0.994 66 E CA 2.571 58.904 56.400 -0.112 0.000 0.800 66 E CB -0.317 29.327 29.700 -0.094 0.000 0.752 66 E HN -0.774 7.509 8.360 -0.116 0.007 0.447 67 L N -2.441 118.711 121.223 -0.119 0.000 2.275 67 L HA -0.267 3.988 4.340 -0.143 0.000 0.215 67 L C 2.415 179.215 176.870 -0.116 0.000 1.119 67 L CA 2.188 56.959 54.840 -0.115 0.000 0.790 67 L CB -0.679 41.334 42.059 -0.078 0.000 0.919 67 L HN -0.604 7.561 8.230 -0.108 0.000 0.443 68 R N -0.363 119.995 120.500 -0.237 0.000 2.073 68 R HA -0.439 3.546 4.340 -0.591 0.000 0.234 68 R C 1.933 178.055 176.300 -0.296 0.000 1.134 68 R CA 3.849 59.615 56.100 -0.557 0.000 0.952 68 R CB -0.132 29.599 30.300 -0.949 0.000 0.850 68 R HN 0.096 8.074 8.270 -0.229 0.155 0.433 69 K N -1.153 119.124 120.400 -0.204 0.000 2.005 69 K HA -0.130 4.124 4.320 -0.111 0.000 0.206 69 K C 2.442 179.007 176.600 -0.060 0.000 1.044 69 K CA 2.695 58.913 56.287 -0.116 0.000 0.942 69 K CB -0.157 32.287 32.500 -0.094 0.000 0.727 69 K HN -0.819 7.306 8.250 -0.208 0.000 0.439 70 L N -1.178 120.010 121.223 -0.058 0.000 2.198 70 L HA -0.520 3.867 4.340 0.077 0.000 0.218 70 L C 2.174 179.049 176.870 0.009 0.000 1.084 70 L CA 3.022 57.857 54.840 -0.009 0.000 0.779 70 L CB -0.571 41.428 42.059 -0.099 0.000 0.890 70 L HN -0.370 7.809 8.230 -0.084 0.000 0.439 71 M N -2.895 116.662 119.600 -0.072 0.000 2.074 71 M HA -0.419 3.971 4.480 -0.150 0.000 0.259 71 M C 2.366 178.685 176.300 0.032 0.000 1.079 71 M CA 2.373 57.631 55.300 -0.070 0.000 1.119 71 M CB -0.652 31.905 32.600 -0.071 0.000 1.297 71 M HN -0.814 7.386 8.290 -0.093 0.034 0.416 72 M N -0.518 119.093 119.600 0.018 0.000 2.108 72 M HA -0.386 4.269 4.480 0.042 -0.150 0.257 72 M C 3.108 179.426 176.300 0.030 0.000 1.071 72 M CA 3.758 59.075 55.300 0.028 0.000 1.093 72 M CB -0.276 32.329 32.600 0.009 0.000 1.345 72 M HN -0.590 7.697 8.290 -0.005 0.000 0.403 73 L N -5.055 116.184 121.223 0.026 0.000 2.191 73 L HA -0.297 4.024 4.340 -0.031 0.000 0.212 73 L C 0.613 177.451 176.870 -0.053 0.000 1.103 73 L CA 2.819 57.653 54.840 -0.011 0.000 0.769 73 L CB -0.261 41.794 42.059 -0.006 0.000 0.908 73 L HN -0.185 8.055 8.230 0.024 0.005 0.438 74 H N -3.558 115.527 119.070 0.025 0.000 2.524 74 H HA 0.188 4.781 4.556 0.061 0.000 0.299 74 H C 0.134 175.521 175.328 0.098 0.000 1.074 74 H CA -0.628 55.469 56.048 0.081 0.000 1.115 74 H CB -0.031 29.839 29.762 0.181 0.000 1.522 74 H HN -0.323 7.919 8.280 0.200 0.159 0.543 75 G N -1.142 107.730 108.800 0.120 0.000 2.295 75 G HA2 -0.457 3.545 3.960 0.069 0.000 0.287 75 G HA3 -0.457 3.561 3.960 0.096 0.000 0.287 75 G C -1.200 173.775 174.900 0.126 0.000 1.055 75 G CA 0.547 45.708 45.100 0.101 0.000 0.922 75 G HN -0.274 7.882 8.290 0.071 0.176 0.503 76 G N -3.014 105.849 108.800 0.105 0.000 2.820 76 G HA2 0.628 4.787 3.960 0.099 0.000 0.291 76 G HA3 0.628 4.598 3.960 0.018 0.000 0.291 76 G C -2.440 172.489 174.900 0.047 0.000 1.323 76 G CA -1.586 43.555 45.100 0.069 0.000 1.055 76 G HN -0.153 8.089 8.290 0.094 0.104 0.520 77 Q N -1.572 118.234 119.800 0.011 0.000 2.375 77 Q HA 0.384 4.760 4.340 0.059 0.000 0.271 77 Q C -1.838 174.100 176.000 -0.103 0.000 1.074 77 Q CA -1.189 54.609 55.803 -0.009 0.000 0.808 77 Q CB 4.597 33.337 28.738 0.003 0.000 1.327 77 Q HN -0.251 8.011 8.270 -0.014 0.000 0.441 78 Y N 4.520 124.727 120.300 -0.154 0.000 2.376 78 Y HA 0.465 4.893 4.550 -0.204 0.000 0.340 78 Y C -1.065 174.849 175.900 0.024 0.000 0.965 78 Y CA -1.102 56.921 58.100 -0.129 0.000 1.078 78 Y CB 2.580 41.022 38.460 -0.030 0.000 1.193 78 Y HN 0.333 8.704 8.280 0.153 0.000 0.452 79 H N 8.049 126.879 119.070 -0.399 0.000 2.547 79 H HA 0.319 4.880 4.556 0.009 0.000 0.342 79 H C -0.137 175.068 175.328 -0.205 0.000 1.048 79 H CA -1.309 54.650 56.048 -0.149 0.000 1.204 79 H CB 2.495 32.252 29.762 -0.009 0.000 1.493 79 H HN 0.003 7.809 8.280 -0.790 0.000 0.511 80 V N 4.483 124.524 119.914 0.212 0.000 2.358 80 V HA -0.347 3.896 4.120 0.205 0.000 0.246 80 V C -0.260 176.057 176.094 0.372 0.000 1.047 80 V CA 2.576 65.060 62.300 0.306 0.000 1.035 80 V CB 0.399 32.489 31.823 0.444 0.000 0.658 80 V HN 0.364 8.728 8.190 0.291 0.000 0.452 81 Y N -4.598 115.796 120.300 0.157 0.000 2.457 81 Y HA -0.014 4.657 4.550 0.202 0.000 0.333 81 Y C -1.323 174.508 175.900 -0.114 0.000 1.119 81 Y CA -1.725 56.431 58.100 0.093 0.000 1.143 81 Y CB 1.137 39.603 38.460 0.010 0.000 1.230 81 Y HN -0.745 7.839 8.280 0.507 0.000 0.469 82 Y N 3.902 123.923 120.300 -0.465 0.000 2.537 82 Y HA -0.102 3.653 4.550 -1.325 0.000 0.339 82 Y C -1.257 174.444 175.900 -0.331 0.000 1.066 82 Y CA 0.357 57.932 58.100 -0.875 0.000 1.357 82 Y CB -0.285 37.620 38.460 -0.925 0.000 1.175 82 Y HN 0.201 8.434 8.280 -0.078 0.000 0.525 83 S N 6.563 122.067 115.700 -0.327 0.000 2.503 83 S HA 0.214 4.383 4.470 -0.500 0.000 0.301 83 S C -0.427 173.947 174.600 -0.376 0.000 1.087 83 S CA -1.540 56.423 58.200 -0.395 0.000 1.042 83 S CB 1.693 64.753 63.200 -0.233 0.000 1.043 83 S HN -0.195 8.095 8.310 -0.034 0.000 0.489 84 R N 4.369 124.638 120.500 -0.385 0.000 2.254 84 R HA 0.131 4.390 4.340 -0.136 0.000 0.195 84 R C 0.557 176.797 176.300 -0.101 0.000 0.957 84 R CA 1.726 57.696 56.100 -0.216 0.000 1.024 84 R CB 0.329 30.497 30.300 -0.219 0.000 0.952 84 R HN 0.455 8.490 8.270 -0.391 0.000 0.484 85 S N -2.042 113.592 115.700 -0.109 0.000 2.510 85 S HA 0.133 4.574 4.470 -0.048 0.000 0.230 85 S C 0.683 175.265 174.600 -0.030 0.000 1.066 85 S CA 1.193 59.354 58.200 -0.066 0.000 0.941 85 S CB 0.811 63.964 63.200 -0.079 0.000 0.829 85 S HN -0.329 7.851 8.310 -0.156 0.037 0.530 86 K N 0.619 120.979 120.400 -0.066 0.000 1.965 86 K HA -0.105 4.224 4.320 0.016 0.000 0.214 86 K C 0.534 177.288 176.600 0.256 0.000 1.042 86 K CA 0.684 56.957 56.287 -0.024 0.000 0.950 86 K CB -0.059 32.166 32.500 -0.459 0.000 0.733 86 K HN -0.628 7.545 8.250 -0.128 0.000 0.441 87 T N 1.086 115.833 114.554 0.323 0.000 2.908 87 T HA -0.222 4.352 4.350 0.372 0.000 0.301 87 T C 0.189 174.997 174.700 0.181 0.000 1.019 87 T CA 1.666 63.981 62.100 0.358 0.000 1.152 87 T CB 0.291 69.372 68.868 0.355 0.000 0.966 87 T HN -0.069 8.273 8.240 0.170 0.000 0.540 88 T N 2.648 117.299 114.554 0.160 0.000 3.039 88 T HA 0.010 4.329 4.350 -0.052 0.000 0.250 88 T C 0.002 174.533 174.700 -0.282 0.000 1.052 88 T CA 0.885 62.983 62.100 -0.003 0.000 1.125 88 T CB 0.981 69.924 68.868 0.125 0.000 0.908 88 T HN -0.023 8.231 8.240 0.208 0.111 0.473 89 H N -0.426 118.693 119.070 0.080 0.000 2.946 89 H HA 0.362 4.926 4.556 0.013 0.000 0.365 89 H C -1.139 174.244 175.328 0.092 0.000 1.197 89 H CA -0.533 55.545 56.048 0.050 0.000 1.131 89 H CB 3.916 33.697 29.762 0.033 0.000 1.849 89 H HN -0.603 7.854 8.280 0.294 0.000 0.555 90 I N 1.965 122.645 120.570 0.184 0.000 2.405 90 I HA 0.122 4.422 4.170 0.217 0.000 0.280 90 I C -1.203 174.986 176.117 0.119 0.000 1.027 90 I CA -0.864 60.523 61.300 0.144 0.000 1.161 90 I CB 1.258 39.276 38.000 0.029 0.000 1.300 90 I HN 0.111 8.418 8.210 0.161 0.000 0.463 91 I N 8.123 128.752 120.570 0.099 0.000 2.533 91 I HA 0.462 4.960 4.170 0.107 -0.264 0.284 91 I C -0.960 175.167 176.117 0.015 0.000 1.109 91 I CA -1.465 59.872 61.300 0.063 0.000 1.412 91 I CB -1.248 36.768 38.000 0.026 0.000 1.396 91 I HN -0.188 8.006 8.210 0.108 0.081 0.543 92 A N 6.341 129.191 122.820 0.050 0.000 2.599 92 A HA 0.391 4.722 4.320 0.019 0.000 0.294 92 A C -1.056 176.572 177.584 0.074 0.000 1.055 92 A CA -0.094 51.971 52.037 0.047 0.000 0.683 92 A CB 3.524 22.557 19.000 0.055 0.000 1.278 92 A HN 0.231 8.429 8.150 0.080 0.000 0.412 93 T N 1.826 116.430 114.554 0.084 0.000 3.033 93 T HA -0.001 4.394 4.350 0.075 0.000 0.248 93 T C 0.054 174.798 174.700 0.073 0.000 1.040 93 T CA 2.304 64.456 62.100 0.087 0.000 1.133 93 T CB 0.885 69.831 68.868 0.129 0.000 0.895 93 T HN 0.593 8.885 8.240 0.087 0.000 0.465 94 N N 0.043 118.803 118.700 0.099 0.000 2.405 94 N HA 0.115 4.932 4.740 0.128 0.000 0.274 94 N C -2.700 172.898 175.510 0.147 0.000 1.170 94 N CA 0.121 53.242 53.050 0.118 0.000 0.848 94 N CB 2.308 40.843 38.487 0.080 0.000 1.629 94 N HN -0.150 8.294 8.380 0.107 0.000 0.481 95 L N 1.775 123.126 121.223 0.213 0.000 2.422 95 L HA 0.513 4.905 4.340 0.086 0.000 0.264 95 L C -2.503 174.407 176.870 0.067 0.000 0.984 95 L CA -2.777 52.140 54.840 0.128 0.000 0.819 95 L CB 2.340 44.471 42.059 0.120 0.000 1.330 95 L HN -0.319 8.102 8.230 0.318 0.000 0.410 96 P HA 0.173 4.600 4.420 0.011 0.000 0.271 96 P C -0.246 177.022 177.300 -0.054 0.000 1.218 96 P CA -1.034 62.063 63.100 -0.005 0.000 0.780 96 P CB 1.096 32.794 31.700 -0.003 0.000 0.901 97 N N 2.311 120.982 118.700 -0.048 0.000 2.133 97 N HA -0.414 4.256 4.740 -0.118 0.000 0.193 97 N C 1.211 176.671 175.510 -0.083 0.000 1.012 97 N CA 3.165 56.170 53.050 -0.076 0.000 0.871 97 N CB -0.360 38.103 38.487 -0.040 0.000 1.011 97 N HN 0.426 8.794 8.380 -0.021 0.000 0.435 98 A N -1.092 121.696 122.820 -0.053 0.000 1.841 98 A HA -0.166 4.130 4.320 -0.041 0.000 0.214 98 A C 2.434 179.985 177.584 -0.054 0.000 1.195 98 A CA 2.476 54.487 52.037 -0.043 0.000 0.611 98 A CB -0.445 18.541 19.000 -0.022 0.000 0.835 98 A HN 0.022 8.128 8.150 -0.038 0.021 0.443 99 K N -0.202 120.167 120.400 -0.053 0.000 2.044 99 K HA -0.280 4.022 4.320 -0.030 0.000 0.210 99 K C 2.757 179.297 176.600 -0.100 0.000 1.049 99 K CA 2.488 58.743 56.287 -0.054 0.000 0.927 99 K CB -0.614 31.864 32.500 -0.036 0.000 0.713 99 K HN -0.537 7.687 8.250 -0.043 0.000 0.443 100 I N -2.541 117.918 120.570 -0.186 0.000 2.623 100 I HA -0.430 3.546 4.170 -0.325 0.000 0.261 100 I C 0.334 176.347 176.117 -0.173 0.000 1.204 100 I CA 3.065 64.185 61.300 -0.299 0.000 1.444 100 I CB -0.554 37.132 38.000 -0.523 0.000 1.094 100 I HN -0.089 8.007 8.210 -0.184 0.004 0.451 101 K N -2.544 117.792 120.400 -0.107 0.000 2.262 101 K HA -0.153 4.127 4.320 -0.066 0.000 0.200 101 K C 2.135 178.714 176.600 -0.035 0.000 1.049 101 K CA 1.918 58.167 56.287 -0.063 0.000 0.979 101 K CB 0.352 32.824 32.500 -0.047 0.000 0.773 101 K HN -0.060 7.914 8.250 -0.101 0.215 0.474 102 E N -1.502 118.682 120.200 -0.027 0.000 2.442 102 E HA -0.101 4.256 4.350 0.012 0.000 0.195 102 E C 0.739 177.350 176.600 0.019 0.000 1.030 102 E CA 1.575 57.978 56.400 0.006 0.000 0.869 102 E CB 0.554 30.267 29.700 0.021 0.000 0.857 102 E HN -0.077 8.126 8.360 -0.042 0.132 0.505 103 L N -1.913 119.302 121.223 -0.014 0.000 3.154 103 L HA 0.320 4.678 4.340 0.030 0.000 0.266 103 L C -0.929 175.938 176.870 -0.004 0.000 1.300 103 L CA -1.594 53.243 54.840 -0.004 0.000 1.028 103 L CB -0.313 41.727 42.059 -0.032 0.000 1.412 103 L HN -0.680 7.478 8.230 -0.043 0.047 0.564 104 K N 1.279 121.677 120.400 -0.004 0.000 2.171 104 K HA -0.171 4.145 4.320 -0.007 0.000 0.274 104 K C 0.215 176.823 176.600 0.013 0.000 1.110 104 K CA 0.741 57.026 56.287 -0.002 0.000 0.952 104 K CB -1.412 31.082 32.500 -0.010 0.000 1.309 104 K HN -0.305 7.873 8.250 -0.002 0.071 0.414 105 G N 4.273 113.086 108.800 0.022 0.000 3.288 105 G HA2 -0.262 3.711 3.960 0.023 0.000 0.195 105 G HA3 -0.262 3.709 3.960 0.018 0.000 0.195 105 G C -0.949 173.964 174.900 0.021 0.000 1.093 105 G CA 0.105 45.218 45.100 0.022 0.000 0.852 105 G HN -0.055 8.251 8.290 0.027 0.000 0.453 106 E N 0.377 120.592 120.200 0.026 0.000 2.435 106 E HA -0.146 4.203 4.350 -0.003 0.000 0.256 106 E C -0.459 176.147 176.600 0.011 0.000 1.245 106 E CA 0.082 56.491 56.400 0.015 0.000 0.989 106 E CB 0.372 30.094 29.700 0.037 0.000 0.983 106 E HN -0.121 8.258 8.360 0.032 0.000 0.480 107 K N 0.737 121.125 120.400 -0.021 0.000 2.389 107 K HA 0.230 4.565 4.320 0.025 0.000 0.261 107 K C -1.354 175.263 176.600 0.027 0.000 1.014 107 K CA -0.810 55.469 56.287 -0.013 0.000 0.920 107 K CB 0.703 33.139 32.500 -0.106 0.000 1.149 107 K HN 0.322 8.542 8.250 -0.050 0.000 0.444 108 V N 7.739 127.692 119.914 0.066 0.000 2.320 108 V HA 0.220 4.590 4.120 0.082 -0.200 0.265 108 V C -1.241 174.900 176.094 0.078 0.000 1.048 108 V CA -0.972 61.379 62.300 0.086 0.000 0.865 108 V CB 0.599 32.499 31.823 0.129 0.000 1.043 108 V HN 0.576 8.817 8.190 0.085 0.000 0.474 109 I N 6.684 127.299 120.570 0.075 0.000 2.428 109 I HA 0.602 5.050 4.170 0.086 -0.227 0.296 109 I C 0.586 176.799 176.117 0.160 0.000 0.985 109 I CA -3.399 57.952 61.300 0.085 0.000 1.260 109 I CB 0.609 38.576 38.000 -0.056 0.000 1.389 109 I HN -0.068 8.196 8.210 0.090 0.000 0.484 110 R N 5.390 126.015 120.500 0.209 0.000 2.694 110 R HA 0.362 5.065 4.340 0.137 -0.280 0.268 110 R C 0.024 176.464 176.300 0.234 0.000 1.061 110 R CA -1.166 55.056 56.100 0.203 0.000 1.133 110 R CB -0.865 29.562 30.300 0.213 0.000 1.020 110 R HN 0.052 8.463 8.270 0.235 0.000 0.475 111 P HA -0.057 4.404 4.420 0.068 0.000 0.239 111 P C -0.460 176.895 177.300 0.091 0.000 1.184 111 P CA 1.481 64.633 63.100 0.086 0.000 0.760 111 P CB 0.181 31.899 31.700 0.030 0.000 0.884 112 E N -1.659 118.656 120.200 0.192 0.000 2.340 112 E HA -0.040 4.381 4.350 0.118 0.000 0.194 112 E C 1.085 177.824 176.600 0.230 0.000 0.996 112 E CA 1.547 58.077 56.400 0.216 0.000 0.869 112 E CB -0.584 29.284 29.700 0.280 0.000 0.835 112 E HN 0.078 8.479 8.360 0.251 0.110 0.493 113 W N 1.943 123.222 121.300 -0.035 0.000 2.374 113 W HA -0.276 3.564 4.660 -1.368 0.000 0.288 113 W C 0.735 177.090 176.519 -0.274 0.000 1.218 113 W CA 4.756 61.736 57.345 -0.608 0.000 1.245 113 W CB -0.255 28.844 29.460 -0.602 0.000 1.126 113 W HN -0.406 8.019 8.180 0.409 0.000 0.545 114 I N -2.806 117.519 120.570 -0.409 0.000 2.296 114 I HA -0.532 3.224 4.170 -0.689 0.000 0.242 114 I C 1.612 177.547 176.117 -0.304 0.000 1.087 114 I CA 3.580 64.544 61.300 -0.560 0.000 1.393 114 I CB 0.076 37.689 38.000 -0.646 0.000 1.093 114 I HN -0.616 7.494 8.210 -0.138 0.017 0.421 115 V N 0.431 120.233 119.914 -0.187 0.000 2.250 115 V HA -0.598 3.442 4.120 -0.134 0.000 0.250 115 V C 2.249 178.295 176.094 -0.080 0.000 1.060 115 V CA 4.729 66.962 62.300 -0.112 0.000 1.030 115 V CB -1.065 30.729 31.823 -0.047 0.000 0.643 115 V HN -0.786 7.312 8.190 -0.153 0.000 0.445 116 E N -1.221 118.954 120.200 -0.042 0.000 2.058 116 E HA -0.403 3.954 4.350 0.011 0.000 0.194 116 E C 2.747 179.313 176.600 -0.057 0.000 0.997 116 E CA 3.371 59.768 56.400 -0.005 0.000 0.801 116 E CB -0.566 29.188 29.700 0.090 0.000 0.746 116 E HN -0.244 8.103 8.360 -0.021 0.000 0.450 117 S N 0.329 115.945 115.700 -0.140 0.000 2.383 117 S HA -0.302 4.167 4.470 -0.141 -0.084 0.229 117 S C 2.101 176.615 174.600 -0.144 0.000 1.030 117 S CA 3.800 61.892 58.200 -0.180 0.000 1.002 117 S CB -0.052 62.955 63.200 -0.321 0.000 0.829 117 S HN -0.795 7.396 8.310 -0.198 0.000 0.467 118 I N 1.714 122.201 120.570 -0.138 0.000 2.193 118 I HA -0.552 3.515 4.170 -0.172 0.000 0.240 118 I C 1.642 177.742 176.117 -0.029 0.000 1.084 118 I CA 3.711 64.928 61.300 -0.139 0.000 1.365 118 I CB -0.060 37.812 38.000 -0.213 0.000 1.064 118 I HN 0.062 8.083 8.210 -0.148 0.101 0.410 119 K N -1.066 119.317 120.400 -0.029 0.000 2.113 119 K HA -0.364 3.961 4.320 0.009 0.000 0.208 119 K C 1.925 178.527 176.600 0.002 0.000 1.047 119 K CA 2.980 59.265 56.287 -0.003 0.000 0.928 119 K CB -0.119 32.379 32.500 -0.002 0.000 0.716 119 K HN -0.113 8.107 8.250 -0.050 0.000 0.446 120 A N -3.537 119.278 122.820 -0.009 0.000 2.021 120 A HA 0.083 4.405 4.320 0.002 0.000 0.216 120 A C 0.181 177.761 177.584 -0.006 0.000 1.163 120 A CA 0.831 52.864 52.037 -0.006 0.000 0.676 120 A CB 0.352 19.346 19.000 -0.010 0.000 0.818 120 A HN -0.185 7.931 8.150 -0.025 0.020 0.453 121 G N -2.772 106.025 108.800 -0.005 0.000 2.137 121 G HA2 -0.268 3.779 3.960 0.074 0.000 0.237 121 G HA3 -0.268 3.704 3.960 0.020 0.000 0.237 121 G C -0.780 174.104 174.900 -0.027 0.000 1.002 121 G CA -0.209 44.901 45.100 0.017 0.000 0.702 121 G HN -0.452 7.676 8.290 -0.017 0.152 0.515 122 R N -3.050 117.401 120.500 -0.081 0.000 2.643 122 R HA 0.253 4.514 4.340 -0.132 0.000 0.269 122 R C -2.447 173.726 176.300 -0.212 0.000 1.037 122 R CA -2.376 53.650 56.100 -0.123 0.000 0.894 122 R CB 1.916 32.175 30.300 -0.068 0.000 1.238 122 R HN -0.103 8.085 8.270 -0.086 0.031 0.459 123 L N 2.125 123.179 121.223 -0.283 0.000 2.462 123 L HA -0.104 3.892 4.340 -0.572 0.000 0.272 123 L C -0.889 175.918 176.870 -0.105 0.000 1.166 123 L CA 0.329 54.961 54.840 -0.347 0.000 0.880 123 L CB 0.375 42.231 42.059 -0.338 0.000 1.142 123 L HN 0.178 8.261 8.230 -0.245 0.000 0.473 124 L N 5.420 126.619 121.223 -0.040 0.000 2.440 124 L HA 0.303 4.695 4.340 0.087 0.000 0.262 124 L C 0.029 177.097 176.870 0.330 0.000 1.072 124 L CA -1.524 53.388 54.840 0.121 0.000 0.798 124 L CB 1.766 43.879 42.059 0.090 0.000 1.307 124 L HN 0.500 8.621 8.230 -0.183 0.000 0.475 125 S N -0.472 115.393 115.700 0.274 0.000 2.593 125 S HA -0.093 4.466 4.470 0.149 0.000 0.269 125 S C -0.760 173.925 174.600 0.141 0.000 1.334 125 S CA 1.188 59.504 58.200 0.193 0.000 1.015 125 S CB 1.096 64.363 63.200 0.112 0.000 0.912 125 S HN 0.185 8.650 8.310 0.257 0.000 0.541 126 Y N -2.894 117.326 120.300 -0.134 0.000 2.467 126 Y HA 0.222 4.373 4.550 -0.665 0.000 0.259 126 Y C 1.223 177.067 175.900 -0.093 0.000 1.084 126 Y CA 0.842 58.662 58.100 -0.466 0.000 1.275 126 Y CB -0.389 37.511 38.460 -0.933 0.000 1.208 126 Y HN 0.036 8.107 8.280 -0.349 0.000 0.511 127 I N 3.442 123.614 120.570 -0.664 0.000 2.087 127 I HA -0.303 3.611 4.170 -0.427 0.000 0.240 127 I C -0.581 175.470 176.117 -0.109 0.000 1.054 127 I CA 4.070 65.120 61.300 -0.416 0.000 1.311 127 I CB -2.830 34.943 38.000 -0.379 0.000 1.024 127 I HN 0.035 7.706 8.210 -0.898 0.000 0.402 128 P HA -0.141 4.200 4.420 -0.131 0.000 0.234 128 P C -1.099 176.071 177.300 -0.217 0.000 1.167 128 P CA 1.281 64.293 63.100 -0.145 0.000 0.763 128 P CB -0.679 30.903 31.700 -0.197 0.000 0.835 129 Y N -4.453 115.820 120.300 -0.044 0.000 2.524 129 Y HA 0.074 4.634 4.550 0.016 0.000 0.266 129 Y C -0.882 175.005 175.900 -0.021 0.000 1.180 129 Y CA -0.749 57.347 58.100 -0.008 0.000 1.244 129 Y CB -0.082 38.389 38.460 0.018 0.000 1.125 129 Y HN -0.450 7.738 8.280 0.222 0.225 0.524 130 Q N 0.048 119.897 119.800 0.082 0.000 2.322 130 Q HA 0.154 4.693 4.340 0.073 -0.156 0.256 130 Q C 0.170 176.145 176.000 -0.042 0.000 0.960 130 Q CA -0.470 55.367 55.803 0.056 0.000 0.934 130 Q CB 0.563 29.361 28.738 0.099 0.000 1.200 130 Q HN -0.744 7.380 8.270 0.046 0.174 0.435 131 L N 6.098 127.260 121.223 -0.102 0.000 1.937 131 L HA -0.237 3.905 4.340 -0.331 0.000 0.213 131 L C 0.981 177.585 176.870 -0.444 0.000 1.077 131 L CA 2.929 57.550 54.840 -0.365 0.000 0.758 131 L CB 0.505 42.250 42.059 -0.523 0.000 0.888 131 L HN -0.321 7.888 8.230 -0.036 0.000 0.433 132 Y N -3.423 116.891 120.300 0.024 0.000 2.593 132 Y HA 0.089 4.648 4.550 0.014 0.000 0.331 132 Y C -0.290 175.624 175.900 0.023 0.000 0.986 132 Y CA -0.729 57.382 58.100 0.018 0.000 1.262 132 Y CB -1.685 36.784 38.460 0.014 0.000 1.098 132 Y HN -0.156 8.110 8.280 -0.023 0.000 0.506 133 T N 0.000 114.623 114.554 0.115 0.000 3.816 133 T HA 0.000 4.411 4.350 0.102 0.000 0.228 133 T CA 0.000 62.154 62.100 0.089 0.000 1.349 133 T CB 0.000 68.913 68.868 0.075 0.000 0.612 133 T HN 0.000 8.285 8.240 0.075 0.000 0.658