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 2k3t_1_A DATA FIRST_RESID -3 DATA SEQUENCE GAMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX GDPGLVSAYG AGLEGGVTGN DATA SEQUENCE PAEFVVNTSN AGAGALSVTI DGPSKVKMDC QECPEGYRVT YTPMAPGSYL DATA SEQUENCE ISIKYGGPYH IGGSPFKAKV TGPRLV 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.980 3.960 0.033 0.000 0.244 -3 G C 0.000 174.922 174.900 0.037 0.000 0.946 -3 G CA 0.000 45.119 45.100 0.031 0.000 0.502 -2 A N 1.051 123.892 122.820 0.034 0.000 2.016 -2 A HA 0.134 4.477 4.320 0.038 0.000 0.217 -2 A C 0.820 178.433 177.584 0.047 0.000 1.162 -2 A CA 0.921 52.980 52.037 0.037 0.000 0.662 -2 A CB 0.322 19.339 19.000 0.027 0.000 0.812 -2 A HN 0.215 8.382 8.150 0.028 0.000 0.450 2428 D N -0.933 119.677 120.400 0.350 0.000 2.927 2428 D HA 0.405 5.185 4.640 0.233 0.000 0.219 2428 D C -1.660 174.791 176.300 0.251 0.000 1.248 2428 D CA -1.445 52.704 54.000 0.248 0.000 0.861 2428 D CB 3.054 43.931 40.800 0.130 0.000 1.677 2428 D HN -0.074 8.522 8.370 0.377 0.000 0.511 2429 P HA 0.012 4.541 4.420 0.183 0.000 0.223 2429 P C 0.676 178.031 177.300 0.091 0.000 1.151 2429 P CA 1.199 64.417 63.100 0.197 0.000 0.787 2429 P CB 0.642 32.479 31.700 0.229 0.000 0.788 2430 G N -1.800 107.044 108.800 0.074 0.000 2.494 2430 G HA2 -0.087 3.897 3.960 0.041 0.000 0.216 2430 G HA3 -0.087 3.896 3.960 0.039 0.000 0.216 2430 G C 1.315 176.238 174.900 0.038 0.000 1.140 2430 G CA 1.029 46.157 45.100 0.046 0.000 0.801 2430 G HN 0.067 8.674 8.290 0.086 -0.265 0.536 2431 L N -0.131 121.117 121.223 0.042 0.000 2.162 2431 L HA 0.079 4.443 4.340 0.040 0.000 0.205 2431 L C 0.628 177.501 176.870 0.005 0.000 1.086 2431 L CA 0.940 55.800 54.840 0.034 0.000 0.778 2431 L CB -0.158 41.931 42.059 0.049 0.000 0.928 2431 L HN -0.872 7.442 8.230 0.059 -0.049 0.446 2432 V N -1.164 118.713 119.914 -0.061 0.000 2.673 2432 V HA -0.171 4.030 4.120 -0.124 -0.155 0.303 2432 V C -0.495 175.574 176.094 -0.041 0.000 1.046 2432 V CA 1.600 63.816 62.300 -0.140 0.000 1.126 2432 V CB -0.417 31.157 31.823 -0.414 0.000 0.934 2432 V HN -0.385 7.774 8.190 -0.052 0.000 0.487 2433 S N 4.609 120.293 115.700 -0.027 0.000 2.851 2433 S HA 0.518 4.984 4.470 -0.007 0.000 0.317 2433 S C -2.168 172.343 174.600 -0.148 0.000 1.144 2433 S CA -2.338 55.817 58.200 -0.075 0.000 0.862 2433 S CB 1.817 64.934 63.200 -0.138 0.000 1.259 2433 S HN -0.258 8.046 8.310 -0.011 0.000 0.564 2434 A N -0.864 121.705 122.820 -0.420 0.000 2.515 2434 A HA 0.738 5.135 4.320 -0.128 -0.154 0.298 2434 A C -1.950 175.160 177.584 -0.790 0.000 1.059 2434 A CA -0.795 51.000 52.037 -0.402 0.000 0.698 2434 A CB 3.047 21.874 19.000 -0.287 0.000 1.289 2434 A HN 0.249 8.082 8.150 -0.529 0.000 0.404 2435 Y N -0.098 120.190 120.300 -0.019 0.000 2.571 2435 Y HA 0.067 4.563 4.550 -0.089 0.000 0.341 2435 Y C -1.733 174.195 175.900 0.048 0.000 1.076 2435 Y CA -0.237 57.849 58.100 -0.024 0.000 1.029 2435 Y CB 3.968 42.429 38.460 0.003 0.000 1.308 2435 Y HN 0.564 8.921 8.280 0.128 0.000 0.461 2436 G N -0.721 108.190 108.800 0.184 0.000 2.515 2436 G HA2 -0.227 3.800 3.960 0.113 0.000 0.686 2436 G HA3 -0.227 3.847 3.960 0.190 0.000 0.686 2436 G C -0.559 174.397 174.900 0.094 0.000 1.274 2436 G CA -0.323 44.864 45.100 0.145 0.000 0.874 2436 G HN -0.054 8.340 8.290 0.174 0.000 0.631 2437 A N 2.322 125.187 122.820 0.075 0.000 2.019 2437 A HA -0.140 4.195 4.320 0.025 0.000 0.219 2437 A C 1.659 179.267 177.584 0.041 0.000 1.164 2437 A CA 2.089 54.150 52.037 0.039 0.000 0.644 2437 A CB 0.233 19.245 19.000 0.021 0.000 0.805 2437 A HN 0.439 8.634 8.150 0.075 0.000 0.449 2438 G N -2.633 106.237 108.800 0.117 0.000 2.498 2438 G HA2 -0.240 3.761 3.960 0.068 0.000 0.219 2438 G HA3 -0.240 3.985 3.960 0.442 0.000 0.219 2438 G C 0.943 175.881 174.900 0.063 0.000 1.119 2438 G CA 1.509 46.724 45.100 0.192 0.000 0.766 2438 G HN -0.048 8.220 8.290 0.182 0.131 0.552 2439 L N -1.191 119.922 121.223 -0.183 0.000 2.291 2439 L HA -0.259 3.819 4.340 -0.436 0.000 0.214 2439 L C 1.780 178.594 176.870 -0.093 0.000 1.120 2439 L CA 1.996 56.638 54.840 -0.331 0.000 0.799 2439 L CB -0.310 41.407 42.059 -0.569 0.000 0.925 2439 L HN -0.561 7.569 8.230 -0.115 0.030 0.446 2440 E N -2.873 117.310 120.200 -0.028 0.000 2.276 2440 E HA -0.025 4.341 4.350 0.027 0.000 0.193 2440 E C 0.764 177.394 176.600 0.050 0.000 0.983 2440 E CA 1.079 57.490 56.400 0.018 0.000 0.861 2440 E CB 1.723 31.432 29.700 0.015 0.000 0.817 2440 E HN -0.435 7.767 8.360 -0.031 0.140 0.485 2441 G N -2.024 106.811 108.800 0.059 0.000 2.460 2441 G HA2 -0.256 3.786 3.960 0.137 0.000 0.207 2441 G HA3 -0.256 3.978 3.960 0.103 -0.212 0.207 2441 G C -1.380 173.521 174.900 0.002 0.000 1.170 2441 G CA -0.667 44.480 45.100 0.078 0.000 1.151 2441 G HN -0.217 8.100 8.290 0.044 0.000 0.575 2442 G N -0.990 107.815 108.800 0.008 0.000 2.566 2442 G HA2 0.149 4.101 3.960 -0.015 0.000 0.138 2442 G HA3 0.149 4.177 3.960 -0.068 -0.109 0.138 2442 G C -2.495 172.405 174.900 0.001 0.000 1.133 2442 G CA 0.469 45.555 45.100 -0.022 0.000 1.037 2442 G HN -0.324 7.995 8.290 0.048 0.000 0.491 2443 V N 0.326 120.230 119.914 -0.017 0.000 2.876 2443 V HA 0.681 4.980 4.120 0.027 -0.162 0.312 2443 V C 0.306 176.400 176.094 -0.001 0.000 1.085 2443 V CA -2.731 59.572 62.300 0.004 0.000 0.945 2443 V CB 4.203 36.025 31.823 -0.000 0.000 1.017 2443 V HN 0.572 9.112 8.190 -0.049 -0.379 0.428 2444 T N 1.623 116.194 114.554 0.028 0.000 2.934 2444 T HA -0.287 4.236 4.350 0.033 -0.154 0.306 2444 T C 1.588 176.293 174.700 0.009 0.000 1.042 2444 T CA 1.095 63.215 62.100 0.033 0.000 1.145 2444 T CB 0.061 68.964 68.868 0.059 0.000 0.982 2444 T HN 0.370 8.636 8.240 0.043 0.000 0.544 2445 G N 6.160 114.961 108.800 0.001 0.000 2.245 2445 G HA2 -0.470 3.488 3.960 -0.003 0.000 0.264 2445 G HA3 -0.470 3.490 3.960 -0.001 0.000 0.264 2445 G C -1.002 173.881 174.900 -0.029 0.000 0.985 2445 G CA 0.636 45.732 45.100 -0.007 0.000 0.625 2445 G HN 0.770 9.065 8.290 0.007 0.000 0.536 2446 N N 2.190 120.862 118.700 -0.046 0.000 2.473 2446 N HA 0.251 4.959 4.740 -0.053 0.000 0.291 2446 N C -2.174 173.265 175.510 -0.119 0.000 1.083 2446 N CA -2.093 50.918 53.050 -0.066 0.000 0.951 2446 N CB 1.489 39.944 38.487 -0.054 0.000 1.164 2446 N HN -0.503 7.748 8.380 -0.041 0.105 0.480 2447 P HA 0.137 4.571 4.420 -0.209 -0.139 0.276 2447 P C -1.818 175.343 177.300 -0.232 0.000 1.235 2447 P CA -0.329 62.667 63.100 -0.172 0.000 0.772 2447 P CB 0.249 31.884 31.700 -0.108 0.000 0.871 2448 A N 3.951 126.519 122.820 -0.420 0.000 2.291 2448 A HA 0.378 4.548 4.320 -0.251 0.000 0.311 2448 A C -1.894 175.521 177.584 -0.281 0.000 1.224 2448 A CA -1.186 50.579 52.037 -0.452 0.000 0.821 2448 A CB 2.900 21.380 19.000 -0.867 0.000 1.172 2448 A HN 0.771 8.590 8.150 -0.551 0.000 0.494 2449 E N 6.377 126.547 120.200 -0.050 0.000 2.210 2449 E HA 0.820 5.356 4.350 0.032 -0.167 0.266 2449 E C -1.425 175.287 176.600 0.186 0.000 0.883 2449 E CA -1.940 54.484 56.400 0.040 0.000 0.761 2449 E CB 3.415 33.104 29.700 -0.017 0.000 1.156 2449 E HN 0.281 8.614 8.360 -0.044 0.000 0.412 2450 F N 3.459 123.428 119.950 0.032 0.000 2.685 2450 F HA 0.565 5.158 4.527 0.015 -0.057 0.315 2450 F C -3.496 172.328 175.800 0.040 0.000 1.126 2450 F CA -1.607 56.407 58.000 0.023 0.000 0.950 2450 F CB 3.406 42.403 39.000 -0.005 0.000 1.360 2450 F HN 0.913 9.178 8.300 -0.059 0.000 0.469 2451 V N 0.159 120.113 119.914 0.066 0.000 2.604 2451 V HA 0.545 4.683 4.120 -0.195 -0.134 0.305 2451 V C -1.862 174.325 176.094 0.155 0.000 1.043 2451 V CA -3.146 59.150 62.300 -0.007 0.000 0.888 2451 V CB 4.091 35.949 31.823 0.058 0.000 0.995 2451 V HN 0.914 9.279 8.190 0.292 0.000 0.429 2452 V N 9.018 128.992 119.914 0.101 0.000 2.372 2452 V HA 0.024 4.362 4.120 0.173 -0.114 0.261 2452 V C -1.386 174.789 176.094 0.134 0.000 1.055 2452 V CA -0.599 61.797 62.300 0.160 0.000 0.930 2452 V CB -1.567 30.358 31.823 0.169 0.000 1.031 2452 V HN 0.833 9.015 8.190 -0.012 0.000 0.479 2453 N N 7.820 126.594 118.700 0.123 0.000 2.414 2453 N HA 0.406 5.428 4.740 0.116 -0.213 0.256 2453 N C 0.649 176.188 175.510 0.048 0.000 1.029 2453 N CA -0.577 52.554 53.050 0.135 0.000 0.948 2453 N CB 2.329 40.992 38.487 0.295 0.000 1.102 2453 N HN 0.309 8.651 8.380 0.105 0.101 0.496 2454 T N 3.570 118.142 114.554 0.029 0.000 3.069 2454 T HA 0.233 4.518 4.350 -0.108 0.000 0.252 2454 T C 0.893 175.611 174.700 0.029 0.000 1.053 2454 T CA 0.700 62.794 62.100 -0.011 0.000 0.964 2454 T CB 0.534 69.438 68.868 0.060 0.000 1.005 2454 T HN -0.102 8.170 8.240 0.052 0.000 0.532 2455 S N 2.960 118.683 115.700 0.038 0.000 2.419 2455 S HA -0.292 4.196 4.470 0.029 0.000 0.235 2455 S C 0.751 175.374 174.600 0.038 0.000 1.019 2455 S CA 2.934 61.155 58.200 0.034 0.000 0.982 2455 S CB -0.273 62.942 63.200 0.025 0.000 0.789 2455 S HN 0.351 8.634 8.310 0.048 0.056 0.490 2456 N N -1.430 117.297 118.700 0.045 0.000 2.446 2456 N HA 0.000 4.766 4.740 0.042 0.000 0.179 2456 N C -0.424 175.115 175.510 0.048 0.000 1.054 2456 N CA 1.358 54.435 53.050 0.046 0.000 0.905 2456 N CB 0.036 38.557 38.487 0.056 0.000 0.973 2456 N HN 0.012 8.399 8.380 0.051 0.024 0.448 2457 A N -2.507 120.344 122.820 0.051 0.000 1.993 2457 A HA 0.161 4.532 4.320 0.085 0.000 0.207 2457 A C -0.227 177.429 177.584 0.119 0.000 1.224 2457 A CA 0.380 52.468 52.037 0.085 0.000 0.749 2457 A CB 1.616 20.655 19.000 0.064 0.000 0.884 2457 A HN -0.125 7.871 8.150 0.040 0.178 0.467 2458 G N -1.109 107.757 108.800 0.110 0.000 3.110 2458 G HA2 -0.279 3.729 3.960 0.079 0.000 0.238 2458 G HA3 -0.279 3.745 3.960 0.106 0.000 0.238 2458 G C -1.990 173.006 174.900 0.159 0.000 1.647 2458 G CA -0.249 44.918 45.100 0.111 0.000 1.146 2458 G HN 0.162 8.504 8.290 0.086 0.000 0.545 2459 A N 2.092 125.027 122.820 0.191 0.000 2.556 2459 A HA 0.453 4.944 4.320 0.285 0.000 0.294 2459 A C -2.437 175.258 177.584 0.185 0.000 1.091 2459 A CA -0.625 51.540 52.037 0.213 0.000 0.704 2459 A CB 2.368 21.437 19.000 0.115 0.000 1.300 2459 A HN 0.004 8.253 8.150 0.165 0.000 0.406 2460 G N -2.622 106.246 108.800 0.113 0.000 2.328 2460 G HA2 -0.072 3.804 3.960 -0.139 0.000 0.299 2460 G HA3 -0.072 3.573 3.960 -0.526 0.000 0.299 2460 G C -2.637 172.100 174.900 -0.271 0.000 1.435 2460 G CA -0.103 44.864 45.100 -0.222 0.000 0.865 2460 G HN -0.074 8.344 8.290 0.213 0.000 0.601 2461 A N -0.983 121.633 122.820 -0.339 0.000 2.425 2461 A HA 0.150 4.415 4.320 -0.091 0.000 0.249 2461 A C -1.317 176.086 177.584 -0.301 0.000 1.084 2461 A CA -0.245 51.658 52.037 -0.223 0.000 0.781 2461 A CB 1.037 19.942 19.000 -0.158 0.000 1.019 2461 A HN 0.060 8.007 8.150 -0.339 0.000 0.490 2462 L N 1.224 122.315 121.223 -0.219 0.000 2.362 2462 L HA 0.703 5.169 4.340 -0.006 -0.129 0.271 2462 L C -1.018 175.746 176.870 -0.176 0.000 1.002 2462 L CA -0.722 54.012 54.840 -0.176 0.000 0.818 2462 L CB 3.531 45.316 42.059 -0.456 0.000 1.298 2462 L HN 0.113 8.203 8.230 -0.233 0.000 0.420 2463 S N 4.883 120.527 115.700 -0.094 0.000 2.638 2463 S HA 0.425 4.837 4.470 -0.097 0.000 0.302 2463 S C -2.671 171.907 174.600 -0.036 0.000 1.096 2463 S CA -0.811 57.342 58.200 -0.079 0.000 0.953 2463 S CB 2.037 65.193 63.200 -0.074 0.000 1.107 2463 S HN 0.868 9.153 8.310 -0.041 0.000 0.503 2464 V N 2.034 121.936 119.914 -0.019 0.000 2.882 2464 V HA 0.768 5.109 4.120 0.052 -0.190 0.295 2464 V C -1.775 174.334 176.094 0.025 0.000 1.273 2464 V CA -0.765 61.555 62.300 0.032 0.000 0.949 2464 V CB 3.500 35.365 31.823 0.070 0.000 1.071 2464 V HN 0.215 8.385 8.190 -0.033 0.000 0.432 2465 T N 8.942 123.519 114.554 0.038 0.000 2.916 2465 T HA 0.350 4.709 4.350 0.014 0.000 0.298 2465 T C -1.805 172.910 174.700 0.025 0.000 1.031 2465 T CA -0.944 61.170 62.100 0.023 0.000 0.993 2465 T CB 3.437 72.313 68.868 0.013 0.000 1.045 2465 T HN 0.775 9.052 8.240 0.062 0.000 0.454 2466 I N 4.759 125.328 120.570 -0.001 0.000 2.406 2466 I HA 0.512 4.874 4.170 -0.010 -0.198 0.290 2466 I C -2.014 174.139 176.117 0.060 0.000 0.999 2466 I CA -1.130 60.157 61.300 -0.023 0.000 1.124 2466 I CB 2.295 40.174 38.000 -0.202 0.000 1.289 2466 I HN 0.692 8.901 8.210 -0.001 0.000 0.441 2467 D N 6.231 126.690 120.400 0.098 0.000 2.896 2467 D HA 0.401 5.100 4.640 0.098 0.000 0.241 2467 D C -1.725 174.599 176.300 0.040 0.000 1.188 2467 D CA -0.879 53.170 54.000 0.082 0.000 0.879 2467 D CB 3.508 44.328 40.800 0.033 0.000 1.553 2467 D HN 0.123 8.545 8.370 0.087 0.000 0.515 2468 G N 2.212 110.960 108.800 -0.087 0.000 2.635 2468 G HA2 0.217 4.000 3.960 -0.294 0.000 0.194 2468 G HA3 0.217 3.592 3.960 -0.975 0.000 0.194 2468 G C -2.540 172.110 174.900 -0.416 0.000 1.198 2468 G CA 0.837 45.674 45.100 -0.438 0.000 0.972 2468 G HN -0.520 7.755 8.290 -0.024 0.000 0.520 2469 P HA 0.017 4.319 4.420 -0.196 0.000 0.230 2469 P C -0.956 176.264 177.300 -0.133 0.000 1.158 2469 P CA 0.941 63.869 63.100 -0.288 0.000 0.769 2469 P CB 0.563 32.106 31.700 -0.261 0.000 0.807 2470 S N -5.267 110.390 115.700 -0.072 0.000 2.757 2470 S HA 0.003 4.496 4.470 0.038 0.000 0.285 2470 S C -1.456 173.256 174.600 0.186 0.000 1.196 2470 S CA -1.726 56.523 58.200 0.082 0.000 0.856 2470 S CB 0.874 64.149 63.200 0.125 0.000 1.212 2470 S HN -0.625 7.517 8.310 -0.216 0.039 0.516 2471 K N 0.931 121.426 120.400 0.159 0.000 2.118 2471 K HA 0.120 4.533 4.320 0.154 0.000 0.240 2471 K C -0.618 176.092 176.600 0.184 0.000 1.035 2471 K CA -0.363 56.017 56.287 0.154 0.000 0.899 2471 K CB 0.814 33.367 32.500 0.089 0.000 1.085 2471 K HN 0.164 8.483 8.250 0.115 0.000 0.498 2472 V N -5.430 114.554 119.914 0.117 0.000 3.007 2472 V HA 0.525 4.811 4.120 0.097 -0.108 0.311 2472 V C -0.889 175.253 176.094 0.080 0.000 1.120 2472 V CA -2.931 59.421 62.300 0.087 0.000 0.980 2472 V CB 2.516 34.358 31.823 0.032 0.000 1.033 2472 V HN 0.087 8.334 8.190 0.094 0.000 0.429 2473 K N 4.292 124.745 120.400 0.088 0.000 2.262 2473 K HA 0.248 4.604 4.320 0.059 0.000 0.282 2473 K C -0.987 175.672 176.600 0.098 0.000 1.066 2473 K CA -0.858 55.473 56.287 0.073 0.000 0.901 2473 K CB 0.934 33.465 32.500 0.052 0.000 1.089 2473 K HN -0.198 8.108 8.250 0.093 0.000 0.476 2474 M N 4.649 124.298 119.600 0.082 0.000 2.364 2474 M HA 0.371 5.100 4.480 0.142 -0.164 0.334 2474 M C -0.531 175.801 176.300 0.053 0.000 1.107 2474 M CA -0.599 54.755 55.300 0.091 0.000 0.988 2474 M CB 2.976 35.618 32.600 0.070 0.000 1.673 2474 M HN 0.484 8.810 8.290 0.060 0.000 0.441 2475 D N 4.545 124.971 120.400 0.044 0.000 2.477 2475 D HA 0.326 4.979 4.640 0.022 0.000 0.239 2475 D C -2.064 174.241 176.300 0.008 0.000 1.102 2475 D CA -1.142 52.870 54.000 0.021 0.000 0.901 2475 D CB 1.067 41.873 40.800 0.010 0.000 1.026 2475 D HN 0.814 9.219 8.370 0.060 0.000 0.515 2476 C N 5.587 124.896 119.300 0.014 0.000 2.347 2476 C HA 0.564 5.211 4.460 -0.012 -0.195 0.353 2476 C C -0.894 174.127 174.990 0.053 0.000 1.273 2476 C CA -0.873 58.156 59.018 0.018 0.000 1.861 2476 C CB 1.100 28.852 27.740 0.020 0.000 2.420 2476 C HN 0.594 8.837 8.230 0.021 0.000 0.542 2477 Q N 7.302 127.142 119.800 0.067 0.000 2.345 2477 Q HA 0.382 4.765 4.340 0.072 0.000 0.275 2477 Q C -1.579 174.455 176.000 0.057 0.000 1.063 2477 Q CA -1.452 54.386 55.803 0.059 0.000 0.819 2477 Q CB 4.368 33.111 28.738 0.007 0.000 1.356 2477 Q HN 0.743 9.044 8.270 0.051 0.000 0.418 2478 E N 1.510 121.706 120.200 -0.007 0.000 2.343 2478 E HA 0.434 4.655 4.350 -0.453 -0.143 0.269 2478 E C -0.373 176.117 176.600 -0.183 0.000 1.047 2478 E CA -0.466 55.781 56.400 -0.254 0.000 0.874 2478 E CB 1.168 30.669 29.700 -0.331 0.000 1.033 2478 E HN 0.177 8.556 8.360 0.031 0.000 0.409 2479 C N -0.142 119.022 119.300 -0.226 0.000 3.295 2479 C HA 0.495 4.890 4.460 -0.107 0.000 0.341 2479 C C -1.175 173.738 174.990 -0.128 0.000 1.418 2479 C CA -3.407 55.531 59.018 -0.134 0.000 1.240 2479 C CB 1.081 28.768 27.740 -0.089 0.000 1.562 2479 C HN 0.375 8.392 8.230 -0.355 0.000 0.457 2480 P HA -0.220 4.162 4.420 -0.063 0.000 0.221 2480 P C -0.209 177.061 177.300 -0.051 0.000 1.145 2480 P CA 2.202 65.266 63.100 -0.061 0.000 0.795 2480 P CB 0.037 31.712 31.700 -0.042 0.000 0.775 2481 E N -4.261 115.910 120.200 -0.049 0.000 2.481 2481 E HA -0.101 4.240 4.350 -0.015 0.000 0.195 2481 E C 0.359 176.951 176.600 -0.014 0.000 1.047 2481 E CA 0.258 56.644 56.400 -0.024 0.000 0.867 2481 E CB 0.412 30.103 29.700 -0.016 0.000 0.858 2481 E HN -0.219 8.072 8.360 -0.057 0.035 0.513 2482 G N -2.664 106.096 108.800 -0.068 0.000 2.460 2482 G HA2 -0.266 3.627 3.960 -0.111 0.000 0.208 2482 G HA3 -0.266 3.883 3.960 0.036 -0.168 0.208 2482 G C -2.279 172.481 174.900 -0.234 0.000 1.185 2482 G CA -0.485 44.568 45.100 -0.078 0.000 1.262 2482 G HN -0.406 7.634 8.290 -0.108 0.186 0.522 2483 Y N 1.528 121.829 120.300 0.002 0.000 2.338 2483 Y HA 0.501 5.196 4.550 -0.021 -0.157 0.328 2483 Y C -1.224 174.615 175.900 -0.101 0.000 0.965 2483 Y CA -1.087 56.997 58.100 -0.026 0.000 1.208 2483 Y CB 2.272 40.735 38.460 0.004 0.000 1.132 2483 Y HN 0.066 8.485 8.280 0.231 0.000 0.469 2484 R N 3.750 124.249 120.500 -0.001 0.000 2.438 2484 R HA 0.190 4.543 4.340 -0.179 -0.121 0.287 2484 R C -2.008 174.178 176.300 -0.191 0.000 1.077 2484 R CA 0.133 56.162 56.100 -0.119 0.000 1.034 2484 R CB 1.575 31.826 30.300 -0.082 0.000 0.993 2484 R HN 0.515 8.783 8.270 -0.003 0.000 0.459 2485 V N 7.737 127.388 119.914 -0.437 0.000 2.443 2485 V HA 0.465 4.638 4.120 -0.182 -0.163 0.293 2485 V C -1.348 174.602 176.094 -0.239 0.000 1.021 2485 V CA -1.452 60.613 62.300 -0.391 0.000 0.848 2485 V CB 2.152 33.592 31.823 -0.638 0.000 0.998 2485 V HN 0.996 8.803 8.190 -0.639 0.000 0.424 2486 T N 10.580 125.099 114.554 -0.058 0.000 2.795 2486 T HA 0.666 5.186 4.350 -0.004 -0.172 0.282 2486 T C -1.078 173.686 174.700 0.107 0.000 0.980 2486 T CA -0.662 61.439 62.100 0.001 0.000 1.012 2486 T CB 1.157 70.004 68.868 -0.034 0.000 0.936 2486 T HN 0.323 8.531 8.240 -0.053 0.000 0.457 2487 Y N 3.730 124.030 120.300 -0.001 0.000 2.581 2487 Y HA 0.968 5.705 4.550 -0.017 -0.198 0.345 2487 Y C -2.341 173.536 175.900 -0.039 0.000 1.036 2487 Y CA -2.808 55.284 58.100 -0.013 0.000 1.042 2487 Y CB 3.373 41.834 38.460 0.002 0.000 1.289 2487 Y HN 1.030 9.206 8.280 -0.173 0.000 0.471 2488 T N 3.878 118.446 114.554 0.024 0.000 2.815 2488 T HA 0.629 5.007 4.350 -0.190 -0.142 0.289 2488 T C -2.027 172.689 174.700 0.027 0.000 1.000 2488 T CA -2.885 59.180 62.100 -0.058 0.000 0.958 2488 T CB 1.126 69.977 68.868 -0.029 0.000 0.944 2488 T HN 0.268 8.594 8.240 0.144 0.000 0.442 2489 P HA 0.343 4.734 4.420 -0.048 0.000 0.279 2489 P C -0.630 176.706 177.300 0.060 0.000 1.252 2489 P CA -0.515 62.559 63.100 -0.043 0.000 0.811 2489 P CB 1.674 33.249 31.700 -0.207 0.000 1.035 2490 M N -5.524 114.165 119.600 0.149 0.000 2.327 2490 M HA 0.384 4.916 4.480 0.087 0.000 0.365 2490 M C -2.047 174.339 176.300 0.143 0.000 0.992 2490 M CA -0.339 55.034 55.300 0.123 0.000 0.985 2490 M CB 2.099 34.756 32.600 0.096 0.000 1.673 2490 M HN -0.267 8.171 8.290 0.246 0.000 0.586 2491 A N -0.124 122.828 122.820 0.219 0.000 2.486 2491 A HA 0.534 4.919 4.320 0.108 0.000 0.300 2491 A C -2.814 174.883 177.584 0.189 0.000 1.048 2491 A CA -2.251 49.883 52.037 0.160 0.000 0.696 2491 A CB 2.295 21.360 19.000 0.109 0.000 1.278 2491 A HN -0.655 7.701 8.150 0.344 0.000 0.405 2492 P HA -0.129 4.481 4.420 0.147 -0.101 0.276 2492 P C -1.160 176.167 177.300 0.044 0.000 1.244 2492 P CA -0.251 62.908 63.100 0.099 0.000 0.801 2492 P CB 1.096 32.833 31.700 0.061 0.000 1.006 2493 G N -0.807 108.020 108.800 0.044 0.000 2.225 2493 G HA2 -0.173 3.782 3.960 -0.009 0.000 0.203 2493 G HA3 -0.173 3.736 3.960 -0.086 0.000 0.203 2493 G C -3.081 171.825 174.900 0.010 0.000 1.335 2493 G CA -0.211 44.878 45.100 -0.018 0.000 1.183 2493 G HN 0.153 8.492 8.290 0.081 0.000 0.488 2494 S N 0.682 116.334 115.700 -0.081 0.000 2.548 2494 S HA 0.901 5.632 4.470 0.162 -0.164 0.276 2494 S C -1.809 172.720 174.600 -0.118 0.000 1.129 2494 S CA -1.172 57.031 58.200 0.005 0.000 0.931 2494 S CB 2.996 66.208 63.200 0.020 0.000 1.068 2494 S HN -0.160 8.049 8.310 -0.168 0.000 0.480 2495 Y N 0.279 120.592 120.300 0.020 0.000 2.352 2495 Y HA 0.234 4.922 4.550 -0.010 -0.144 0.339 2495 Y C -0.766 175.118 175.900 -0.025 0.000 0.992 2495 Y CA -1.280 56.816 58.100 -0.008 0.000 1.100 2495 Y CB 2.424 40.873 38.460 -0.019 0.000 1.192 2495 Y HN 0.757 9.276 8.280 0.399 0.000 0.458 2496 L N 1.982 123.259 121.223 0.091 0.000 2.281 2496 L HA 0.258 4.803 4.340 0.042 -0.180 0.285 2496 L C -0.449 176.448 176.870 0.044 0.000 1.074 2496 L CA -0.374 54.494 54.840 0.045 0.000 0.817 2496 L CB 0.761 42.825 42.059 0.008 0.000 1.168 2496 L HN 0.788 9.052 8.230 0.058 0.000 0.434 2497 I N 5.691 126.281 120.570 0.034 0.000 2.313 2497 I HA 0.219 4.509 4.170 -0.002 -0.122 0.286 2497 I C -0.610 175.575 176.117 0.113 0.000 1.091 2497 I CA -0.585 60.727 61.300 0.021 0.000 1.216 2497 I CB -0.651 37.279 38.000 -0.116 0.000 1.434 2497 I HN 0.823 8.955 8.210 0.051 0.108 0.487 2498 S N 8.640 124.416 115.700 0.126 0.000 2.439 2498 S HA 0.428 5.066 4.470 0.280 0.000 0.282 2498 S C -1.127 173.585 174.600 0.187 0.000 1.170 2498 S CA -0.008 58.320 58.200 0.214 0.000 1.054 2498 S CB 0.659 63.988 63.200 0.214 0.000 0.956 2498 S HN 0.475 8.838 8.310 0.089 0.000 0.490 2499 I N 7.022 127.738 120.570 0.243 0.000 2.447 2499 I HA 0.344 4.717 4.170 0.144 -0.117 0.287 2499 I C -1.855 174.347 176.117 0.142 0.000 1.023 2499 I CA -0.753 60.661 61.300 0.191 0.000 1.083 2499 I CB 2.713 40.872 38.000 0.265 0.000 1.245 2499 I HN 0.736 9.162 8.210 0.359 0.000 0.434 2500 K N 6.706 127.150 120.400 0.073 0.000 2.545 2500 K HA 0.690 5.229 4.320 0.074 -0.174 0.252 2500 K C -2.168 174.506 176.600 0.124 0.000 0.948 2500 K CA -1.225 55.087 56.287 0.041 0.000 0.827 2500 K CB 2.983 35.416 32.500 -0.111 0.000 1.128 2500 K HN 0.759 9.046 8.250 0.061 0.000 0.429 2501 Y N 5.226 125.538 120.300 0.019 0.000 2.425 2501 Y HA 0.369 5.063 4.550 -0.012 -0.152 0.344 2501 Y C 0.173 176.105 175.900 0.054 0.000 0.969 2501 Y CA -1.081 57.034 58.100 0.025 0.000 1.052 2501 Y CB 3.803 42.295 38.460 0.053 0.000 1.215 2501 Y HN -0.410 8.028 8.280 0.263 0.000 0.451 2502 G N 6.385 114.988 108.800 -0.328 0.000 2.155 2502 G HA2 -0.399 3.367 3.960 -0.324 0.000 0.257 2502 G HA3 -0.399 3.482 3.960 -0.131 0.000 0.257 2502 G C -0.896 173.987 174.900 -0.029 0.000 0.983 2502 G CA 0.391 45.361 45.100 -0.217 0.000 0.676 2502 G HN 0.772 8.709 8.290 -0.589 0.000 0.528 2503 G N -1.866 106.931 108.800 -0.005 0.000 2.369 2503 G HA2 -0.082 3.859 3.960 -0.032 0.000 0.293 2503 G HA3 -0.082 3.968 3.960 0.150 0.000 0.293 2503 G C -2.701 172.150 174.900 -0.081 0.000 1.301 2503 G CA -0.225 44.888 45.100 0.021 0.000 0.913 2503 G HN -0.433 7.779 8.290 -0.045 0.051 0.540 2504 P HA 0.155 4.388 4.420 -0.310 0.000 0.249 2504 P C -1.942 174.946 177.300 -0.685 0.000 1.593 2504 P CA 0.003 62.810 63.100 -0.489 0.000 0.896 2504 P CB -1.010 30.387 31.700 -0.504 0.000 1.581 2505 Y N -1.310 118.937 120.300 -0.089 0.000 2.409 2505 Y HA 0.097 4.587 4.550 -0.100 0.000 0.343 2505 Y C -0.755 175.117 175.900 -0.047 0.000 0.973 2505 Y CA -1.840 56.219 58.100 -0.068 0.000 1.064 2505 Y CB 2.496 40.958 38.460 0.003 0.000 1.207 2505 Y HN -0.642 7.505 8.280 -0.042 0.108 0.452 2506 H N 3.022 122.183 119.070 0.152 0.000 2.897 2506 H HA 0.006 4.803 4.556 0.072 -0.199 0.347 2506 H C 0.856 176.236 175.328 0.087 0.000 1.068 2506 H CA 1.788 57.885 56.048 0.081 0.000 1.426 2506 H CB 0.421 30.193 29.762 0.018 0.000 1.410 2506 H HN 0.197 8.597 8.280 0.199 0.000 0.597 2507 I N -1.813 118.882 120.570 0.208 0.000 3.079 2507 I HA 0.019 4.404 4.170 0.132 -0.136 0.295 2507 I C 0.642 176.803 176.117 0.074 0.000 1.094 2507 I CA -0.937 60.445 61.300 0.136 0.000 1.295 2507 I CB 0.771 38.842 38.000 0.118 0.000 1.443 2507 I HN 0.387 8.731 8.210 0.223 0.000 0.607 2508 G N 0.304 109.134 108.800 0.049 0.000 2.255 2508 G HA2 -0.208 3.743 3.960 -0.014 0.000 0.267 2508 G HA3 -0.208 3.764 3.960 0.021 0.000 0.267 2508 G C 0.292 175.178 174.900 -0.023 0.000 1.177 2508 G CA 0.976 46.081 45.100 0.008 0.000 1.027 2508 G HN -0.223 8.099 8.290 0.053 0.000 0.437 2509 G N 3.517 112.205 108.800 -0.186 0.000 2.194 2509 G HA2 -0.394 3.337 3.960 -0.381 0.000 0.236 2509 G HA3 -0.394 3.358 3.960 -0.346 0.000 0.236 2509 G C -0.769 173.400 174.900 -1.218 0.000 0.987 2509 G CA -0.123 44.680 45.100 -0.495 0.000 0.635 2509 G HN 0.026 8.221 8.290 -0.158 0.000 0.520 2510 S N 1.908 117.135 115.700 -0.788 0.000 2.584 2510 S HA 0.360 4.225 4.470 -1.131 -0.073 0.273 2510 S C -1.830 172.433 174.600 -0.562 0.000 1.311 2510 S CA -2.320 55.486 58.200 -0.657 0.000 1.034 2510 S CB 1.187 64.369 63.200 -0.030 0.000 0.939 2510 S HN -0.326 7.702 8.310 -0.354 0.069 0.513 2511 P HA 0.115 4.631 4.420 -0.144 -0.183 0.279 2511 P C -1.346 175.718 177.300 -0.393 0.000 1.239 2511 P CA -0.447 62.466 63.100 -0.312 0.000 0.789 2511 P CB 0.754 32.343 31.700 -0.184 0.000 0.933 2512 F N 1.689 121.565 119.950 -0.123 0.000 2.408 2512 F HA 0.163 4.623 4.527 -0.111 0.000 0.344 2512 F C 0.244 175.985 175.800 -0.097 0.000 1.112 2512 F CA -0.826 57.096 58.000 -0.129 0.000 1.096 2512 F CB 2.128 41.012 39.000 -0.193 0.000 1.129 2512 F HN -0.207 8.187 8.300 0.155 0.000 0.486 2513 K N 3.856 124.314 120.400 0.096 0.000 2.273 2513 K HA 0.407 4.942 4.320 0.068 -0.174 0.287 2513 K C -1.088 175.567 176.600 0.091 0.000 1.089 2513 K CA -0.964 55.365 56.287 0.070 0.000 0.909 2513 K CB -0.846 31.672 32.500 0.030 0.000 1.123 2513 K HN 0.370 8.670 8.250 0.084 0.000 0.473 2514 A N 7.207 130.096 122.820 0.115 0.000 2.289 2514 A HA 0.145 4.663 4.320 0.100 -0.138 0.298 2514 A C -1.508 176.189 177.584 0.189 0.000 1.208 2514 A CA -1.049 51.073 52.037 0.140 0.000 0.845 2514 A CB 1.801 20.905 19.000 0.174 0.000 1.125 2514 A HN 0.837 9.062 8.150 0.125 0.000 0.517 2515 K N 4.582 125.066 120.400 0.141 0.000 2.185 2515 K HA 0.605 5.142 4.320 0.147 -0.129 0.269 2515 K C -1.224 175.461 176.600 0.142 0.000 0.987 2515 K CA -0.700 55.666 56.287 0.131 0.000 0.865 2515 K CB 2.099 34.646 32.500 0.078 0.000 1.090 2515 K HN 0.474 8.688 8.250 0.107 0.100 0.450 2516 V N 4.794 124.810 119.914 0.169 0.000 2.709 2516 V HA 0.817 5.223 4.120 0.117 -0.216 0.308 2516 V C -0.530 175.634 176.094 0.117 0.000 1.062 2516 V CA -2.171 60.228 62.300 0.165 0.000 0.901 2516 V CB 3.207 35.205 31.823 0.292 0.000 1.003 2516 V HN 0.876 9.163 8.190 0.162 0.000 0.425 2517 T N 2.198 116.801 114.554 0.081 0.000 2.807 2517 T HA 0.473 4.859 4.350 0.060 0.000 0.277 2517 T C -0.759 173.972 174.700 0.052 0.000 1.006 2517 T CA -2.089 60.046 62.100 0.058 0.000 1.006 2517 T CB 2.973 71.865 68.868 0.040 0.000 1.274 2517 T HN 0.241 8.523 8.240 0.070 0.000 0.569 2518 G N -1.422 107.402 108.800 0.039 0.000 2.631 2518 G HA2 -0.183 3.792 3.960 0.025 0.000 0.504 2518 G HA3 -0.183 3.797 3.960 0.032 0.000 0.504 2518 G C -2.748 172.173 174.900 0.035 0.000 1.306 2518 G CA -0.572 44.548 45.100 0.033 0.000 0.897 2518 G HN 0.201 8.512 8.290 0.034 0.000 0.520 2519 P HA 0.103 4.539 4.420 0.026 0.000 0.274 2519 P C -1.319 176.003 177.300 0.038 0.000 1.231 2519 P CA -0.680 62.437 63.100 0.029 0.000 0.790 2519 P CB 1.136 32.849 31.700 0.023 0.000 0.951 2520 R N 3.075 123.597 120.500 0.035 0.000 2.254 2520 R HA -0.034 4.338 4.340 0.055 0.000 0.318 2520 R C 0.057 176.379 176.300 0.036 0.000 1.031 2520 R CA 0.097 56.221 56.100 0.041 0.000 0.905 2520 R CB 1.045 31.365 30.300 0.034 0.000 1.050 2520 R HN 0.269 8.557 8.270 0.029 0.000 0.456 2521 L N 6.903 128.152 121.223 0.043 0.000 2.529 2521 L HA 0.158 4.516 4.340 0.030 0.000 0.223 2521 L C -0.643 176.247 176.870 0.033 0.000 1.113 2521 L CA 0.679 55.541 54.840 0.037 0.000 0.861 2521 L CB 0.188 42.272 42.059 0.041 0.000 1.012 2521 L HN 0.733 8.996 8.230 0.056 0.000 0.461 2522 V N 0.000 119.935 119.914 0.035 0.000 2.409 2522 V HA 0.000 4.135 4.120 0.025 0.000 0.244 2522 V CA 0.000 62.318 62.300 0.030 0.000 1.235 2522 V CB 0.000 31.845 31.823 0.036 0.000 1.184 2522 V HN 0.000 8.163 8.190 0.039 0.051 0.556