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 2h5m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNLEIKQGE NKFYIGDDEN NALAEITYRF VDNNEINIDH TGVSDELGGQ DATA SEQUENCE GVGKKLLKAV VEHARENNLK IIASCSFAKH MLEKEDSYQD VYLGLEHHHH DATA SEQUENCE HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.490 4.480 0.017 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 S N 1.356 117.060 115.700 0.007 0.000 4.198 2 S HA 0.170 4.643 4.470 0.004 0.000 0.202 2 S C -0.656 173.943 174.600 -0.001 0.000 1.124 2 S CA -0.195 58.008 58.200 0.003 0.000 1.050 2 S CB 1.236 64.438 63.200 0.004 0.000 1.401 2 S HN 0.465 8.779 8.310 0.008 0.000 0.589 3 N N 1.297 119.993 118.700 -0.005 0.000 2.745 3 N HA 0.156 4.892 4.740 -0.007 0.000 0.256 3 N C -1.708 173.793 175.510 -0.016 0.000 1.268 3 N CA 0.616 53.660 53.050 -0.010 0.000 0.887 3 N CB 2.606 41.085 38.487 -0.013 0.000 1.575 3 N HN -0.130 8.246 8.380 -0.006 0.000 0.496 4 L N 2.904 124.118 121.223 -0.015 0.000 2.672 4 L HA 0.003 4.332 4.340 -0.017 0.000 0.238 4 L C -1.288 175.564 176.870 -0.031 0.000 1.392 4 L CA -0.483 54.346 54.840 -0.018 0.000 1.238 4 L CB -0.814 41.238 42.059 -0.010 0.000 1.548 4 L HN 0.497 8.720 8.230 -0.012 0.000 0.423 5 E N 0.612 120.786 120.200 -0.043 0.000 2.266 5 E HA 0.131 4.454 4.350 -0.045 0.000 0.277 5 E C -0.780 175.773 176.600 -0.078 0.000 1.018 5 E CA -1.870 54.498 56.400 -0.054 0.000 0.840 5 E CB 1.697 31.366 29.700 -0.051 0.000 1.082 5 E HN -0.521 7.735 8.360 -0.044 0.078 0.395 6 I N 3.461 123.992 120.570 -0.066 0.000 2.389 6 I HA -0.269 3.865 4.170 -0.061 0.000 0.295 6 I C -0.290 175.795 176.117 -0.054 0.000 1.117 6 I CA 0.426 61.693 61.300 -0.055 0.000 1.317 6 I CB -0.843 37.117 38.000 -0.065 0.000 1.431 6 I HN 0.223 8.399 8.210 -0.057 0.000 0.521 7 K N 8.362 128.638 120.400 -0.208 0.000 2.205 7 K HA 0.189 4.401 4.320 -0.180 0.000 0.279 7 K C -1.112 175.403 176.600 -0.142 0.000 1.027 7 K CA -1.770 54.304 56.287 -0.354 0.000 0.932 7 K CB 0.799 32.715 32.500 -0.972 0.000 1.032 7 K HN 0.268 8.350 8.250 -0.280 0.000 0.466 8 Q N 2.720 122.541 119.800 0.035 0.000 2.256 8 Q HA 0.653 5.169 4.340 0.053 -0.144 0.257 8 Q C -0.681 175.412 176.000 0.156 0.000 0.936 8 Q CA -1.342 54.509 55.803 0.079 0.000 0.903 8 Q CB 2.483 31.251 28.738 0.050 0.000 1.263 8 Q HN 0.353 8.629 8.270 0.010 0.000 0.440 9 G N 0.944 109.800 108.800 0.094 0.000 3.251 9 G HA2 0.196 4.219 3.960 0.104 0.000 0.248 9 G HA3 0.196 4.192 3.960 0.061 0.000 0.248 9 G C -1.634 173.210 174.900 -0.094 0.000 1.320 9 G CA -1.759 43.377 45.100 0.061 0.000 0.982 9 G HN 0.627 8.771 8.290 -0.066 0.106 0.575 10 E N 1.001 121.134 120.200 -0.113 0.000 1.909 10 E HA -0.253 4.038 4.350 -0.099 0.000 0.253 10 E C 0.010 176.471 176.600 -0.232 0.000 1.268 10 E CA 0.208 56.528 56.400 -0.133 0.000 0.999 10 E CB -1.203 28.431 29.700 -0.110 0.000 1.072 10 E HN 0.269 8.566 8.360 -0.105 0.000 0.428 11 N N 2.161 120.690 118.700 -0.286 0.000 2.727 11 N HA -0.478 3.990 4.740 -0.453 0.000 0.249 11 N C -2.471 172.396 175.510 -1.070 0.000 1.048 11 N CA 1.432 54.129 53.050 -0.587 0.000 0.714 11 N CB -1.701 36.542 38.487 -0.407 0.000 0.959 11 N HN 0.137 8.404 8.380 -0.189 0.000 0.544 12 K N -6.593 113.387 120.400 -0.700 0.000 2.578 12 K HA 0.425 4.449 4.320 -0.494 0.000 0.287 12 K C -2.337 174.036 176.600 -0.378 0.000 1.010 12 K CA -0.780 55.234 56.287 -0.456 0.000 0.889 12 K CB 3.852 36.236 32.500 -0.194 0.000 1.514 12 K HN -0.868 6.982 8.250 -0.525 0.085 0.424 13 F N -1.843 118.246 119.950 0.231 0.000 2.540 13 F HA 0.958 5.798 4.527 0.229 -0.175 0.317 13 F C -1.533 174.443 175.800 0.292 0.000 1.104 13 F CA -1.595 56.547 58.000 0.236 0.000 0.913 13 F CB 4.161 43.262 39.000 0.168 0.000 1.170 13 F HN 0.626 9.088 8.300 0.270 0.000 0.450 14 Y N -2.314 118.121 120.300 0.225 0.000 2.609 14 Y HA 0.931 5.716 4.550 0.134 -0.154 0.336 14 Y C -2.790 173.174 175.900 0.107 0.000 1.129 14 Y CA -2.724 55.457 58.100 0.135 0.000 1.040 14 Y CB 3.170 41.683 38.460 0.089 0.000 1.310 14 Y HN 0.994 9.412 8.280 0.230 0.000 0.460 15 I N 0.080 120.695 120.570 0.074 0.000 2.569 15 I HA 0.472 4.548 4.170 -0.158 0.000 0.290 15 I C -1.056 175.098 176.117 0.062 0.000 1.088 15 I CA -0.591 60.695 61.300 -0.024 0.000 1.047 15 I CB 3.715 41.712 38.000 -0.005 0.000 1.237 15 I HN 0.643 8.971 8.210 0.197 0.000 0.421 16 G N 4.113 112.936 108.800 0.039 0.000 2.335 16 G HA2 0.023 4.014 3.960 0.052 0.000 0.291 16 G HA3 0.023 4.103 3.960 0.116 -0.050 0.291 16 G C -1.792 173.142 174.900 0.057 0.000 1.261 16 G CA 0.368 45.511 45.100 0.072 0.000 0.871 16 G HN -0.112 8.165 8.290 -0.023 0.000 0.491 17 D N 0.542 120.980 120.400 0.064 0.000 2.216 17 D HA 0.211 4.873 4.640 0.036 0.000 0.208 17 D C -0.743 175.599 176.300 0.069 0.000 0.960 17 D CA 1.391 55.421 54.000 0.051 0.000 0.861 17 D CB 1.985 42.808 40.800 0.039 0.000 0.985 17 D HN -0.232 8.180 8.370 0.069 0.000 0.493 18 D N -4.179 116.279 120.400 0.098 0.000 2.615 18 D HA 0.072 4.787 4.640 0.124 0.000 0.267 18 D C -1.227 175.166 176.300 0.155 0.000 1.236 18 D CA -0.698 53.370 54.000 0.112 0.000 0.839 18 D CB 2.705 43.543 40.800 0.063 0.000 1.380 18 D HN -0.965 7.465 8.370 0.101 0.000 0.433 19 E N -1.504 118.771 120.200 0.124 0.000 2.097 19 E HA -0.336 3.983 4.350 -0.052 0.000 0.196 19 E C 1.698 178.272 176.600 -0.043 0.000 1.000 19 E CA 3.377 59.770 56.400 -0.011 0.000 0.804 19 E CB 0.165 29.814 29.700 -0.086 0.000 0.740 19 E HN 0.387 8.812 8.360 0.108 0.000 0.454 20 N N -1.522 117.173 118.700 -0.008 0.000 2.250 20 N HA -0.133 4.589 4.740 -0.030 0.000 0.181 20 N C 0.913 176.433 175.510 0.017 0.000 1.017 20 N CA 2.102 55.147 53.050 -0.009 0.000 0.866 20 N CB 0.417 38.900 38.487 -0.007 0.000 0.985 20 N HN -0.512 8.117 8.380 0.008 -0.244 0.429 21 N N 0.567 119.290 118.700 0.038 0.000 2.597 21 N HA 0.056 4.816 4.740 0.034 0.000 0.269 21 N C -2.020 173.534 175.510 0.073 0.000 1.204 21 N CA -0.973 52.105 53.050 0.045 0.000 0.947 21 N CB -1.004 37.506 38.487 0.039 0.000 1.258 21 N HN -0.231 8.097 8.380 0.043 0.079 0.508 22 A N -1.472 121.403 122.820 0.091 0.000 2.401 22 A HA -0.000 4.428 4.320 0.180 0.000 0.259 22 A C -0.751 176.891 177.584 0.096 0.000 1.103 22 A CA 0.247 52.370 52.037 0.144 0.000 0.789 22 A CB 0.617 19.731 19.000 0.189 0.000 1.035 22 A HN -0.946 7.138 8.150 0.066 0.105 0.491 23 L N 1.277 122.555 121.223 0.092 0.000 2.162 23 L HA 0.182 4.548 4.340 0.043 0.000 0.205 23 L C 0.135 177.038 176.870 0.055 0.000 1.086 23 L CA 1.393 56.268 54.840 0.058 0.000 0.778 23 L CB 0.896 42.982 42.059 0.046 0.000 0.928 23 L HN 0.147 8.333 8.230 0.109 0.109 0.446 24 A N -5.224 117.646 122.820 0.084 0.000 2.408 24 A HA 0.644 5.164 4.320 0.044 -0.173 0.295 24 A C -2.835 174.832 177.584 0.138 0.000 1.040 24 A CA -1.026 51.060 52.037 0.080 0.000 0.707 24 A CB 3.264 22.308 19.000 0.073 0.000 1.235 24 A HN -0.184 8.033 8.150 0.111 0.000 0.418 25 E N 5.187 125.451 120.200 0.107 0.000 2.275 25 E HA 0.796 5.440 4.350 0.259 -0.139 0.270 25 E C -2.449 174.196 176.600 0.074 0.000 0.882 25 E CA -1.554 54.942 56.400 0.159 0.000 0.758 25 E CB 4.463 34.265 29.700 0.170 0.000 1.195 25 E HN 0.800 9.183 8.360 0.038 0.000 0.419 26 I N 7.056 127.728 120.570 0.169 0.000 2.466 26 I HA 0.711 5.051 4.170 0.035 -0.149 0.289 26 I C -2.710 173.538 176.117 0.219 0.000 1.026 26 I CA -2.232 59.163 61.300 0.158 0.000 1.078 26 I CB 4.111 42.235 38.000 0.207 0.000 1.249 26 I HN 1.075 9.438 8.210 0.255 0.000 0.429 27 T N 7.703 122.375 114.554 0.197 0.000 2.885 27 T HA 0.513 4.865 4.350 0.003 0.000 0.285 27 T C -1.336 173.454 174.700 0.151 0.000 1.019 27 T CA -2.255 59.915 62.100 0.116 0.000 1.010 27 T CB 1.934 70.880 68.868 0.129 0.000 1.022 27 T HN 0.485 8.827 8.240 0.170 0.000 0.466 28 Y N -2.008 118.319 120.300 0.044 0.000 2.615 28 Y HA 0.964 5.745 4.550 0.014 -0.222 0.341 28 Y C -1.772 174.115 175.900 -0.022 0.000 1.089 28 Y CA -3.022 55.078 58.100 0.001 0.000 1.049 28 Y CB 3.249 41.694 38.460 -0.026 0.000 1.296 28 Y HN -0.011 7.984 8.280 -0.476 0.000 0.470 29 R N -1.503 119.089 120.500 0.154 0.000 2.643 29 R HA 0.256 4.668 4.340 0.119 0.000 0.269 29 R C -2.249 174.091 176.300 0.067 0.000 1.037 29 R CA -1.367 54.796 56.100 0.104 0.000 0.894 29 R CB 3.818 34.161 30.300 0.072 0.000 1.238 29 R HN 0.072 8.518 8.270 0.170 -0.075 0.459 30 F N 3.313 123.345 119.950 0.137 0.000 2.439 30 F HA 0.458 5.270 4.527 0.116 -0.216 0.356 30 F C 1.029 176.871 175.800 0.070 0.000 1.161 30 F CA 0.220 58.283 58.000 0.106 0.000 1.151 30 F CB 0.220 39.274 39.000 0.090 0.000 1.222 30 F HN 0.388 8.953 8.300 0.443 0.000 0.558 31 V N 2.775 122.791 119.914 0.170 0.000 2.407 31 V HA -0.199 3.989 4.120 0.113 0.000 0.245 31 V C -0.600 175.567 176.094 0.122 0.000 1.041 31 V CA 2.047 64.419 62.300 0.121 0.000 1.040 31 V CB 0.355 32.225 31.823 0.078 0.000 0.671 31 V HN 0.181 8.436 8.190 0.108 0.000 0.455 32 D N -1.615 118.870 120.400 0.142 0.000 3.040 32 D HA 0.077 4.771 4.640 0.090 0.000 0.221 32 D C 0.628 177.010 176.300 0.137 0.000 1.515 32 D CA 0.435 54.503 54.000 0.113 0.000 1.379 32 D CB 1.984 42.833 40.800 0.082 0.000 0.992 32 D HN -0.425 8.043 8.370 0.165 0.000 0.234 33 N N -2.342 116.452 118.700 0.156 0.000 2.802 33 N HA 0.035 4.837 4.740 0.103 0.000 0.254 33 N C -0.600 175.060 175.510 0.250 0.000 1.012 33 N CA 1.177 54.313 53.050 0.142 0.000 0.986 33 N CB 2.817 41.349 38.487 0.075 0.000 1.711 33 N HN 0.114 8.946 8.380 0.145 -0.365 0.581 34 N N -0.973 117.862 118.700 0.224 0.000 2.197 34 N HA 0.278 5.277 4.740 0.432 0.000 0.228 34 N C -1.902 173.697 175.510 0.149 0.000 1.212 34 N CA -0.135 53.066 53.050 0.251 0.000 0.883 34 N CB 1.728 40.291 38.487 0.126 0.000 1.107 34 N HN 0.342 8.815 8.380 0.154 0.000 0.519 35 E N -0.216 120.054 120.200 0.117 0.000 2.134 35 E HA 0.579 5.136 4.350 -0.026 -0.222 0.278 35 E C -0.757 175.763 176.600 -0.133 0.000 0.959 35 E CA -0.767 55.633 56.400 -0.000 0.000 0.783 35 E CB 0.541 30.260 29.700 0.032 0.000 1.095 35 E HN -0.406 8.006 8.360 0.185 0.059 0.399 36 I N 0.275 120.704 120.570 -0.236 0.000 2.339 36 I HA 0.654 4.802 4.170 -0.390 -0.212 0.290 36 I C -1.466 174.597 176.117 -0.091 0.000 0.994 36 I CA -2.053 59.056 61.300 -0.318 0.000 1.191 36 I CB 1.073 38.761 38.000 -0.520 0.000 1.343 36 I HN 0.748 8.855 8.210 -0.171 0.000 0.458 37 N N 6.203 124.898 118.700 -0.009 0.000 2.426 37 N HA 0.694 5.750 4.740 0.053 -0.285 0.275 37 N C -0.953 174.616 175.510 0.098 0.000 1.019 37 N CA -1.750 51.331 53.050 0.053 0.000 0.941 37 N CB 2.630 41.153 38.487 0.060 0.000 1.123 37 N HN 0.604 8.872 8.380 -0.016 0.103 0.486 38 I N 6.002 126.631 120.570 0.098 0.000 2.330 38 I HA 0.261 4.715 4.170 0.161 -0.187 0.286 38 I C -1.306 174.877 176.117 0.110 0.000 1.025 38 I CA -0.281 61.092 61.300 0.122 0.000 1.197 38 I CB 0.355 38.414 38.000 0.099 0.000 1.358 38 I HN 0.597 8.749 8.210 0.080 0.106 0.467 39 D N 7.562 128.037 120.400 0.125 0.000 2.514 39 D HA -0.002 4.807 4.640 0.110 -0.104 0.249 39 D C -1.228 175.167 176.300 0.157 0.000 1.036 39 D CA 0.513 54.587 54.000 0.124 0.000 0.911 39 D CB 1.998 42.862 40.800 0.106 0.000 1.145 39 D HN 0.458 8.910 8.370 0.137 0.000 0.495 40 H N -1.064 118.047 119.070 0.067 0.000 2.476 40 H HA 0.188 4.776 4.556 0.054 0.000 0.328 40 H C -1.826 173.553 175.328 0.085 0.000 1.073 40 H CA -0.245 55.837 56.048 0.058 0.000 1.229 40 H CB 1.217 30.994 29.762 0.026 0.000 1.432 40 H HN -0.530 7.883 8.280 0.223 0.000 0.477 41 T N 9.061 123.355 114.554 -0.433 0.000 3.170 41 T HA 0.493 4.820 4.350 -0.358 -0.192 0.315 41 T C -1.667 172.801 174.700 -0.387 0.000 0.967 41 T CA -0.371 61.539 62.100 -0.316 0.000 1.024 41 T CB 1.902 70.827 68.868 0.096 0.000 1.018 41 T HN 0.255 8.314 8.240 -0.302 0.000 0.449 42 G N 4.495 113.045 108.800 -0.415 0.000 2.643 42 G HA2 0.589 4.366 3.960 -0.305 0.000 0.305 42 G HA3 0.589 4.435 3.960 -0.189 0.000 0.305 42 G C -3.143 171.666 174.900 -0.151 0.000 1.387 42 G CA -0.556 44.387 45.100 -0.261 0.000 0.982 42 G HN 0.717 8.748 8.290 -0.432 0.000 0.501 43 V N 3.339 123.150 119.914 -0.172 0.000 2.823 43 V HA 0.687 4.957 4.120 -0.036 -0.171 0.312 43 V C -0.443 175.607 176.094 -0.074 0.000 1.072 43 V CA -2.323 59.923 62.300 -0.090 0.000 0.937 43 V CB 3.884 35.658 31.823 -0.082 0.000 1.013 43 V HN 0.168 8.206 8.190 -0.254 0.000 0.430 44 S N 4.534 120.217 115.700 -0.029 0.000 2.488 44 S HA -0.018 4.436 4.470 -0.026 0.000 0.278 44 S C -0.332 174.253 174.600 -0.024 0.000 1.259 44 S CA 0.205 58.393 58.200 -0.020 0.000 1.061 44 S CB 0.187 63.387 63.200 0.000 0.000 0.910 44 S HN 0.561 8.866 8.310 -0.009 0.000 0.491 45 D N 5.496 125.877 120.400 -0.031 0.000 2.144 45 D HA -0.200 4.425 4.640 -0.026 0.000 0.200 45 D C 1.291 177.585 176.300 -0.010 0.000 0.978 45 D CA 2.479 56.464 54.000 -0.025 0.000 0.833 45 D CB 0.583 41.365 40.800 -0.029 0.000 0.961 45 D HN 0.399 8.748 8.370 -0.035 0.000 0.470 46 E N -0.505 119.690 120.200 -0.007 0.000 2.346 46 E HA -0.063 4.286 4.350 -0.001 0.000 0.317 46 E C -1.075 175.527 176.600 0.002 0.000 1.404 46 E CA 0.070 56.469 56.400 -0.002 0.000 1.534 46 E CB -0.807 28.892 29.700 -0.001 0.000 1.309 46 E HN 0.478 8.819 8.360 -0.010 0.013 0.499 47 L N -0.701 120.524 121.223 0.004 0.000 2.920 47 L HA 0.456 4.801 4.340 0.008 0.000 0.168 47 L C 0.246 177.122 176.870 0.009 0.000 1.141 47 L CA 0.050 54.894 54.840 0.007 0.000 0.859 47 L CB 1.905 43.970 42.059 0.010 0.000 1.398 47 L HN -0.172 7.983 8.230 0.003 0.077 0.517 48 G N -2.259 106.547 108.800 0.010 0.000 3.131 48 G HA2 -0.230 3.736 3.960 0.010 0.000 0.198 48 G HA3 -0.230 3.735 3.960 0.009 0.000 0.198 48 G C -0.332 174.576 174.900 0.014 0.000 1.435 48 G CA -0.373 44.733 45.100 0.011 0.000 1.016 48 G HN -0.150 8.438 8.290 0.011 -0.292 0.499 49 G N 1.947 110.756 108.800 0.015 0.000 3.064 49 G HA2 0.124 4.094 3.960 0.017 0.000 0.286 49 G HA3 0.124 4.093 3.960 0.015 0.000 0.286 49 G C -0.019 174.896 174.900 0.025 0.000 0.834 49 G CA -0.582 44.528 45.100 0.017 0.000 1.856 49 G HN 0.101 8.399 8.290 0.013 0.000 0.559 50 Q N 2.907 122.726 119.800 0.033 0.000 2.482 50 Q HA -0.151 4.217 4.340 0.046 0.000 0.209 50 Q C 1.817 177.856 176.000 0.064 0.000 0.961 50 Q CA -0.088 55.745 55.803 0.051 0.000 0.945 50 Q CB -0.344 28.430 28.738 0.060 0.000 1.012 50 Q HN -0.246 8.005 8.270 0.029 0.037 0.515 51 G N -0.231 108.595 108.800 0.043 0.000 2.559 51 G HA2 -0.148 3.836 3.960 0.041 0.000 0.216 51 G HA3 -0.148 3.826 3.960 0.024 0.000 0.216 51 G C 0.645 175.568 174.900 0.039 0.000 1.126 51 G CA 0.908 46.030 45.100 0.037 0.000 0.778 51 G HN 0.318 8.530 8.290 0.033 0.098 0.543 52 V N 1.854 121.794 119.914 0.042 0.000 2.469 52 V HA -0.438 3.696 4.120 0.023 0.000 0.251 52 V C 1.590 177.717 176.094 0.055 0.000 1.064 52 V CA 2.694 65.017 62.300 0.039 0.000 1.066 52 V CB -0.813 31.033 31.823 0.039 0.000 0.667 52 V HN -0.820 7.329 8.190 0.042 0.067 0.461 53 G N -2.213 106.642 108.800 0.092 0.000 2.432 53 G HA2 -0.347 3.694 3.960 0.134 0.000 0.219 53 G HA3 -0.347 3.739 3.960 0.210 0.000 0.219 53 G C 1.083 176.028 174.900 0.075 0.000 1.135 53 G CA 2.140 47.319 45.100 0.131 0.000 0.767 53 G HN -0.324 8.005 8.290 0.098 0.020 0.550 54 K N 0.950 121.381 120.400 0.052 0.000 2.057 54 K HA -0.228 4.121 4.320 0.047 0.000 0.206 54 K C 2.513 179.134 176.600 0.034 0.000 1.050 54 K CA 2.496 58.809 56.287 0.043 0.000 0.935 54 K CB -0.488 32.030 32.500 0.029 0.000 0.715 54 K HN -0.431 7.719 8.250 0.056 0.133 0.439 55 K N -0.149 120.257 120.400 0.010 0.000 2.057 55 K HA -0.256 4.049 4.320 -0.024 0.000 0.206 55 K C 2.420 178.976 176.600 -0.073 0.000 1.050 55 K CA 3.498 59.768 56.287 -0.027 0.000 0.935 55 K CB -0.192 32.291 32.500 -0.028 0.000 0.715 55 K HN -0.877 7.304 8.250 0.018 0.080 0.439 56 L N -0.897 120.301 121.223 -0.042 0.000 1.994 56 L HA -0.362 3.905 4.340 -0.123 0.000 0.208 56 L C 2.199 179.009 176.870 -0.099 0.000 1.071 56 L CA 3.024 57.830 54.840 -0.057 0.000 0.745 56 L CB -0.262 41.827 42.059 0.049 0.000 0.892 56 L HN -0.164 8.065 8.230 -0.001 0.000 0.431 57 L N -1.925 119.261 121.223 -0.062 0.000 2.046 57 L HA -0.379 3.900 4.340 -0.102 0.000 0.208 57 L C 1.486 178.185 176.870 -0.284 0.000 1.077 57 L CA 3.248 58.015 54.840 -0.121 0.000 0.747 57 L CB -0.399 41.623 42.059 -0.062 0.000 0.896 57 L HN -0.238 7.983 8.230 -0.015 0.000 0.432 58 K N -0.619 119.640 120.400 -0.235 0.000 2.063 58 K HA -0.462 3.446 4.320 -0.687 0.000 0.208 58 K C 1.930 178.348 176.600 -0.305 0.000 1.048 58 K CA 3.573 59.667 56.287 -0.321 0.000 0.928 58 K CB -0.163 32.300 32.500 -0.063 0.000 0.713 58 K HN 0.048 8.237 8.250 -0.102 0.000 0.442 59 A N -1.676 120.976 122.820 -0.279 0.000 1.933 59 A HA -0.223 3.938 4.320 -0.264 0.000 0.218 59 A C 2.410 179.789 177.584 -0.341 0.000 1.175 59 A CA 3.027 54.857 52.037 -0.346 0.000 0.628 59 A CB -0.878 17.810 19.000 -0.521 0.000 0.814 59 A HN 0.000 8.002 8.150 -0.247 0.000 0.444 60 V N -0.980 118.742 119.914 -0.320 0.000 2.307 60 V HA -0.536 3.507 4.120 -0.127 0.000 0.245 60 V C 1.973 177.950 176.094 -0.196 0.000 1.045 60 V CA 4.177 66.356 62.300 -0.201 0.000 1.024 60 V CB 0.023 31.762 31.823 -0.140 0.000 0.651 60 V HN -0.641 7.257 8.190 -0.317 0.103 0.449 61 V N 0.221 119.952 119.914 -0.305 0.000 2.343 61 V HA -0.561 3.415 4.120 -0.240 0.000 0.247 61 V C 1.838 177.811 176.094 -0.202 0.000 1.051 61 V CA 5.179 67.283 62.300 -0.326 0.000 1.036 61 V CB -0.632 30.778 31.823 -0.689 0.000 0.654 61 V HN 0.188 8.150 8.190 -0.381 0.000 0.451 62 E N -0.546 119.541 120.200 -0.187 0.000 2.058 62 E HA -0.434 3.874 4.350 -0.071 0.000 0.194 62 E C 2.488 179.087 176.600 -0.001 0.000 0.997 62 E CA 3.345 59.695 56.400 -0.083 0.000 0.801 62 E CB -0.129 29.523 29.700 -0.080 0.000 0.746 62 E HN 0.318 8.415 8.360 -0.255 0.110 0.450 63 H N 0.183 119.185 119.070 -0.113 0.000 2.423 63 H HA -0.019 4.814 4.556 -0.034 -0.297 0.297 63 H C 1.711 177.010 175.328 -0.047 0.000 1.075 63 H CA 2.119 58.132 56.048 -0.058 0.000 1.342 63 H CB 0.101 29.844 29.762 -0.031 0.000 1.395 63 H HN -0.506 7.792 8.280 0.029 0.000 0.530 64 A N -0.045 122.719 122.820 -0.093 0.000 1.898 64 A HA -0.402 3.813 4.320 -0.174 0.000 0.216 64 A C 1.859 179.383 177.584 -0.101 0.000 1.181 64 A CA 3.518 55.475 52.037 -0.133 0.000 0.620 64 A CB -0.580 18.349 19.000 -0.120 0.000 0.819 64 A HN 0.332 8.332 8.150 -0.061 0.113 0.442 65 R N -1.444 119.015 120.500 -0.069 0.000 2.120 65 R HA -0.253 4.068 4.340 -0.032 0.000 0.234 65 R C 3.118 179.393 176.300 -0.041 0.000 1.123 65 R CA 2.639 58.715 56.100 -0.040 0.000 0.975 65 R CB -0.319 29.968 30.300 -0.021 0.000 0.866 65 R HN -0.029 8.199 8.270 -0.070 0.000 0.446 66 E N -0.602 119.566 120.200 -0.054 0.000 2.051 66 E HA -0.245 4.095 4.350 -0.016 0.000 0.192 66 E C 1.631 178.189 176.600 -0.070 0.000 0.991 66 E CA 2.509 58.882 56.400 -0.044 0.000 0.799 66 E CB -0.213 29.479 29.700 -0.013 0.000 0.748 66 E HN -0.517 7.703 8.360 -0.058 0.105 0.449 67 N N -4.223 114.396 118.700 -0.135 0.000 2.268 67 N HA 0.118 4.819 4.740 -0.065 0.000 0.204 67 N C -1.295 174.185 175.510 -0.050 0.000 1.124 67 N CA -0.008 52.982 53.050 -0.100 0.000 0.838 67 N CB 0.381 38.777 38.487 -0.151 0.000 0.994 67 N HN -0.625 7.634 8.380 -0.202 0.000 0.489 68 N N -1.451 117.222 118.700 -0.045 0.000 2.735 68 N HA -0.410 4.317 4.740 -0.020 0.000 0.248 68 N C -1.441 174.062 175.510 -0.012 0.000 1.083 68 N CA 0.972 54.010 53.050 -0.021 0.000 0.703 68 N CB -1.311 37.171 38.487 -0.008 0.000 1.005 68 N HN -0.676 7.466 8.380 -0.056 0.205 0.550 69 L N -3.668 117.537 121.223 -0.029 0.000 2.439 69 L HA 0.117 4.557 4.340 0.021 -0.088 0.261 69 L C 0.304 177.159 176.870 -0.024 0.000 1.153 69 L CA 0.195 55.024 54.840 -0.018 0.000 0.808 69 L CB 0.809 42.834 42.059 -0.056 0.000 1.126 69 L HN 0.134 8.211 8.230 -0.057 0.119 0.460 70 K N 0.154 120.544 120.400 -0.016 0.000 2.206 70 K HA 0.339 4.809 4.320 -0.001 -0.150 0.264 70 K C -0.890 175.703 176.600 -0.012 0.000 0.967 70 K CA -1.324 54.959 56.287 -0.007 0.000 0.844 70 K CB 1.960 34.462 32.500 0.003 0.000 1.099 70 K HN 0.612 8.739 8.250 -0.008 0.118 0.441 71 I N 4.402 124.994 120.570 0.036 0.000 2.336 71 I HA 0.418 4.735 4.170 0.000 -0.147 0.292 71 I C -1.253 174.994 176.117 0.216 0.000 0.991 71 I CA -0.757 60.590 61.300 0.080 0.000 1.227 71 I CB 1.462 39.512 38.000 0.083 0.000 1.366 71 I HN 0.751 8.879 8.210 0.054 0.115 0.466 72 I N 1.988 122.652 120.570 0.157 0.000 2.647 72 I HA 0.586 4.973 4.170 0.363 0.000 0.295 72 I C -2.257 173.954 176.117 0.156 0.000 1.078 72 I CA -2.092 59.332 61.300 0.206 0.000 1.048 72 I CB 3.428 41.494 38.000 0.109 0.000 1.239 72 I HN 0.451 8.705 8.210 0.073 0.000 0.421 73 A N 3.188 126.118 122.820 0.183 0.000 2.381 73 A HA 0.554 5.220 4.320 0.088 -0.293 0.299 73 A C -0.407 177.244 177.584 0.111 0.000 1.049 73 A CA -0.850 51.249 52.037 0.102 0.000 0.715 73 A CB 2.378 21.388 19.000 0.017 0.000 1.222 73 A HN 0.209 8.532 8.150 0.288 0.000 0.428 74 S N 2.035 117.793 115.700 0.097 0.000 2.501 74 S HA 0.067 4.593 4.470 0.094 0.000 0.220 74 S C 0.139 174.795 174.600 0.094 0.000 0.997 74 S CA 0.485 58.740 58.200 0.092 0.000 0.919 74 S CB 0.507 63.757 63.200 0.082 0.000 0.778 74 S HN 0.331 8.698 8.310 0.093 -0.001 0.523 75 C N 5.394 124.753 119.300 0.099 0.000 2.624 75 C HA -0.132 4.397 4.460 0.115 0.000 0.397 75 C C 0.672 175.734 174.990 0.120 0.000 1.331 75 C CA 1.443 60.530 59.018 0.115 0.000 1.716 75 C CB 0.386 28.202 27.740 0.127 0.000 2.452 75 C HN -0.089 8.156 8.230 0.095 0.042 0.586 76 S N 9.254 125.031 115.700 0.129 0.000 2.419 76 S HA -0.282 4.254 4.470 0.110 0.000 0.235 76 S C 1.300 176.000 174.600 0.167 0.000 1.019 76 S CA 3.734 62.011 58.200 0.127 0.000 0.982 76 S CB -0.352 62.912 63.200 0.107 0.000 0.789 76 S HN 0.857 9.239 8.310 0.120 0.000 0.490 77 F N 2.192 122.166 119.950 0.041 0.000 2.074 77 F HA -0.245 4.322 4.527 0.068 0.000 0.293 77 F C 0.435 176.264 175.800 0.047 0.000 1.116 77 F CA 2.255 60.283 58.000 0.047 0.000 1.212 77 F CB 0.078 39.089 39.000 0.017 0.000 0.998 77 F HN -0.777 7.667 8.300 0.297 0.034 0.471 78 A N -1.640 121.172 122.820 -0.014 0.000 1.940 78 A HA -0.414 3.719 4.320 -0.311 0.000 0.219 78 A C 1.791 179.258 177.584 -0.195 0.000 1.176 78 A CA 3.030 54.977 52.037 -0.151 0.000 0.631 78 A CB -0.815 18.179 19.000 -0.010 0.000 0.814 78 A HN -0.446 7.834 8.150 0.217 0.000 0.446 79 K N -1.672 118.669 120.400 -0.098 0.000 2.032 79 K HA -0.392 3.761 4.320 -0.278 0.000 0.209 79 K C 1.913 178.459 176.600 -0.089 0.000 1.048 79 K CA 3.371 59.591 56.287 -0.111 0.000 0.927 79 K CB 0.002 32.529 32.500 0.045 0.000 0.712 79 K HN 0.069 8.300 8.250 -0.011 0.012 0.441 80 H N -0.094 118.893 119.070 -0.139 0.000 2.421 80 H HA -0.119 4.680 4.556 -0.070 -0.285 0.298 80 H C 2.462 177.670 175.328 -0.200 0.000 1.087 80 H CA 2.845 58.814 56.048 -0.132 0.000 1.330 80 H CB -0.240 29.456 29.762 -0.109 0.000 1.388 80 H HN -0.649 7.670 8.280 0.064 0.000 0.526 81 M N -1.561 117.831 119.600 -0.347 0.000 2.175 81 M HA -0.427 3.795 4.480 -0.429 0.000 0.264 81 M C 1.750 177.884 176.300 -0.277 0.000 1.063 81 M CA 4.167 59.240 55.300 -0.377 0.000 1.119 81 M CB -0.054 32.314 32.600 -0.386 0.000 1.377 81 M HN -0.488 7.493 8.290 -0.312 0.121 0.415 82 L N -2.057 119.000 121.223 -0.277 0.000 2.156 82 L HA -0.316 3.974 4.340 -0.083 0.000 0.208 82 L C 1.626 178.407 176.870 -0.150 0.000 1.095 82 L CA 2.600 57.285 54.840 -0.258 0.000 0.770 82 L CB -0.497 41.111 42.059 -0.752 0.000 0.914 82 L HN -0.331 7.607 8.230 -0.315 0.103 0.439 83 E N -2.769 117.341 120.200 -0.150 0.000 2.106 83 E HA -0.328 4.057 4.350 0.058 0.000 0.192 83 E C 1.539 178.038 176.600 -0.169 0.000 0.984 83 E CA 2.393 58.754 56.400 -0.065 0.000 0.806 83 E CB -0.159 29.530 29.700 -0.018 0.000 0.750 83 E HN -0.498 7.632 8.360 -0.200 0.110 0.458 84 K N -2.086 118.131 120.400 -0.305 0.000 2.007 84 K HA -0.132 4.023 4.320 -0.275 0.000 0.206 84 K C 1.170 177.614 176.600 -0.260 0.000 1.047 84 K CA 2.026 58.129 56.287 -0.308 0.000 0.937 84 K CB 0.741 33.013 32.500 -0.380 0.000 0.718 84 K HN -0.560 7.358 8.250 -0.376 0.106 0.438 85 E N -0.750 119.268 120.200 -0.305 0.000 1.893 85 E HA 0.014 4.135 4.350 -0.381 0.000 0.269 85 E C -0.062 176.365 176.600 -0.288 0.000 1.129 85 E CA -0.933 55.213 56.400 -0.423 0.000 0.904 85 E CB -0.875 28.302 29.700 -0.871 0.000 1.077 85 E HN -0.533 7.650 8.360 -0.296 0.000 0.407 86 D N 5.824 126.107 120.400 -0.196 0.000 2.218 86 D HA -0.304 4.311 4.640 -0.040 0.000 0.204 86 D C 1.272 177.535 176.300 -0.062 0.000 0.976 86 D CA 3.241 57.184 54.000 -0.095 0.000 0.853 86 D CB 0.254 40.997 40.800 -0.094 0.000 0.939 86 D HN -0.255 7.991 8.370 -0.206 0.000 0.481 87 S N -0.110 115.504 115.700 -0.142 0.000 2.419 87 S HA -0.213 4.252 4.470 -0.009 0.000 0.233 87 S C 1.028 175.719 174.600 0.150 0.000 1.016 87 S CA 2.606 60.776 58.200 -0.051 0.000 0.974 87 S CB -0.240 62.884 63.200 -0.128 0.000 0.786 87 S HN 0.168 8.296 8.310 -0.246 0.035 0.492 88 Y N -1.738 118.558 120.300 -0.007 0.000 2.482 88 Y HA 0.283 4.927 4.550 0.003 -0.093 0.270 88 Y C 0.255 176.209 175.900 0.090 0.000 1.152 88 Y CA -2.295 55.811 58.100 0.009 0.000 1.292 88 Y CB -0.706 37.727 38.460 -0.044 0.000 1.070 88 Y HN -0.529 7.530 8.280 -0.103 0.160 0.528 89 Q N -1.604 118.341 119.800 0.243 0.000 2.259 89 Q HA -0.109 4.456 4.340 0.375 0.000 0.228 89 Q C -0.362 175.723 176.000 0.141 0.000 0.909 89 Q CA 1.063 57.009 55.803 0.238 0.000 0.948 89 Q CB -0.462 28.390 28.738 0.190 0.000 1.041 89 Q HN -0.629 7.546 8.270 0.163 0.193 0.445 90 D N -3.837 116.643 120.400 0.134 0.000 2.525 90 D HA -0.068 4.609 4.640 0.063 0.000 0.248 90 D C 0.542 176.878 176.300 0.061 0.000 1.000 90 D CA 1.262 55.310 54.000 0.080 0.000 0.923 90 D CB 0.259 41.101 40.800 0.070 0.000 1.101 90 D HN -0.044 8.291 8.370 0.174 0.140 0.493 91 V N -6.562 113.399 119.914 0.079 0.000 3.307 91 V HA 0.114 4.250 4.120 0.027 0.000 0.253 91 V C -0.690 175.457 176.094 0.089 0.000 1.149 91 V CA 0.165 62.496 62.300 0.051 0.000 1.112 91 V CB 1.145 32.977 31.823 0.016 0.000 0.777 91 V HN -1.015 7.240 8.190 0.108 0.000 0.464 92 Y N 3.496 123.797 120.300 0.002 0.000 2.304 92 Y HA 0.282 5.034 4.550 -0.013 -0.210 0.328 92 Y C -0.065 175.838 175.900 0.006 0.000 1.123 92 Y CA -2.107 55.994 58.100 0.002 0.000 1.218 92 Y CB 1.215 39.688 38.460 0.021 0.000 1.207 92 Y HN -0.613 7.807 8.280 0.234 0.000 0.495 93 L N 9.295 130.180 121.223 -0.563 0.000 2.650 93 L HA -0.011 4.127 4.340 -0.336 0.000 0.239 93 L C -0.002 176.328 176.870 -0.901 0.000 1.412 93 L CA 0.416 54.930 54.840 -0.544 0.000 1.219 93 L CB -2.472 39.420 42.059 -0.279 0.000 1.534 93 L HN 0.583 8.638 8.230 -0.292 0.000 0.430 94 G N 0.465 108.672 108.800 -0.988 0.000 2.683 94 G HA2 -0.030 3.520 3.960 -0.683 0.000 0.213 94 G HA3 -0.030 3.719 3.960 -0.352 0.000 0.213 94 G C -0.460 174.180 174.900 -0.434 0.000 1.142 94 G CA 0.422 45.135 45.100 -0.645 0.000 0.793 94 G HN 0.322 8.077 8.290 -0.747 0.087 0.534 95 L N -1.004 119.982 121.223 -0.396 0.000 2.397 95 L HA 0.155 3.756 4.340 -1.231 0.000 0.263 95 L C -0.155 176.511 176.870 -0.339 0.000 1.136 95 L CA -0.680 53.849 54.840 -0.518 0.000 1.019 95 L CB -2.386 39.600 42.059 -0.121 0.000 1.352 95 L HN -0.560 7.428 8.230 -0.328 0.046 0.420 96 E N 3.790 123.778 120.200 -0.353 0.000 2.079 96 E HA -0.028 4.280 4.350 -0.070 0.000 0.191 96 E C 0.317 176.943 176.600 0.042 0.000 0.961 96 E CA 1.714 58.048 56.400 -0.110 0.000 0.823 96 E CB 0.302 29.977 29.700 -0.042 0.000 0.789 96 E HN 0.146 8.202 8.360 -0.507 0.000 0.459 97 H N -7.550 111.468 119.070 -0.088 0.000 1.910 97 H HA 0.050 4.608 4.556 0.003 0.000 0.125 97 H C -0.075 175.300 175.328 0.079 0.000 0.921 97 H CA 0.427 56.477 56.048 0.003 0.000 0.489 97 H CB 0.323 30.093 29.762 0.014 0.000 0.398 97 H HN -0.147 7.920 8.280 -0.355 0.000 0.281 98 H N 0.738 119.454 119.070 -0.591 0.000 2.516 98 H HA 0.017 4.529 4.556 -0.073 0.000 0.284 98 H C 0.552 175.863 175.328 -0.029 0.000 0.999 98 H CA 0.267 56.153 56.048 -0.271 0.000 1.303 98 H CB 2.462 31.993 29.762 -0.385 0.000 1.452 98 H HN -0.566 7.691 8.280 -0.744 -0.424 0.530 99 H N -0.703 117.992 119.070 -0.626 0.000 1.461 99 H HA -0.446 3.900 4.556 -0.350 0.000 0.092 99 H C -0.466 174.574 175.328 -0.480 0.000 1.699 99 H CA 1.452 57.234 56.048 -0.442 0.000 1.897 99 H CB -0.276 29.385 29.762 -0.168 0.000 2.252 99 H HN -0.035 8.316 8.280 -0.611 -0.438 0.960 100 H N -2.891 116.145 119.070 -0.056 0.000 1.456 100 H HA -0.483 4.087 4.556 0.024 0.000 0.090 100 H C -0.475 174.899 175.328 0.076 0.000 0.600 100 H CA 2.818 58.859 56.048 -0.012 0.000 1.901 100 H CB -0.120 29.646 29.762 0.007 0.000 2.256 100 H HN 0.482 8.859 8.280 0.163 0.000 0.961 101 H N -2.294 116.891 119.070 0.191 0.000 1.795 101 H HA -0.049 4.644 4.556 0.230 0.000 0.117 101 H C -0.787 174.799 175.328 0.430 0.000 1.132 101 H CA 0.360 56.570 56.048 0.270 0.000 0.513 101 H CB 0.892 30.810 29.762 0.260 0.000 0.352 101 H HN 0.010 8.460 8.280 0.282 0.000 0.221 102 H N 0.000 119.209 119.070 0.232 0.000 2.539 102 H HA 0.000 4.561 4.556 0.009 0.000 0.296 102 H CA 0.000 56.116 56.048 0.113 0.000 1.023 102 H CB 0.000 29.796 29.762 0.057 0.000 1.292 102 H HN 0.000 8.564 8.280 0.473 0.000 0.496