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 2bye_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEERKCLQTH RVTVHGVPGP EPFTVFTING GTKAKQLLQQ ILTNEQDIKP DATA SEQUENCE VTTDYFLMEE KYFISKEKNE CRKQPFQRAI GPEEEIMQIL SSWFPEEGYM DATA SEQUENCE GRIVLKTQQE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 E N -0.593 119.608 120.200 0.002 0.000 2.624 2 E HA 0.217 4.569 4.350 0.003 0.000 0.210 2 E C -1.156 175.447 176.600 0.004 0.000 0.997 2 E CA -0.797 55.605 56.400 0.003 0.000 0.999 2 E CB 0.481 30.182 29.700 0.002 0.000 1.040 2 E HN -0.070 8.291 8.360 0.001 0.000 0.469 3 E N 0.312 120.515 120.200 0.004 0.000 2.070 3 E HA -0.078 4.275 4.350 0.005 0.000 0.282 3 E C 0.255 176.859 176.600 0.007 0.000 1.104 3 E CA -0.044 56.359 56.400 0.005 0.000 0.876 3 E CB -0.836 28.867 29.700 0.005 0.000 1.055 3 E HN -0.026 8.254 8.360 0.003 0.081 0.401 4 R N 3.864 124.368 120.500 0.007 0.000 2.127 4 R HA -0.029 4.316 4.340 0.009 0.000 0.217 4 R C 0.189 176.495 176.300 0.011 0.000 1.074 4 R CA 0.368 56.473 56.100 0.009 0.000 0.991 4 R CB 0.489 30.794 30.300 0.007 0.000 0.895 4 R HN 0.287 8.561 8.270 0.007 0.000 0.450 5 K N 0.377 120.783 120.400 0.011 0.000 2.579 5 K HA 0.139 4.468 4.320 0.015 0.000 0.225 5 K C -0.635 175.974 176.600 0.014 0.000 0.992 5 K CA -0.898 55.397 56.287 0.013 0.000 1.018 5 K CB -0.758 31.749 32.500 0.011 0.000 1.249 5 K HN -0.173 8.082 8.250 0.009 0.000 0.489 6 C N 1.280 120.590 119.300 0.017 0.000 2.563 6 C HA 0.033 4.499 4.460 0.010 0.000 0.358 6 C C 0.324 175.326 174.990 0.020 0.000 1.336 6 C CA -2.715 56.312 59.018 0.015 0.000 2.454 6 C CB 0.427 28.176 27.740 0.014 0.000 2.448 6 C HN 0.192 8.434 8.230 0.020 0.000 0.670 7 L N 2.000 123.231 121.223 0.014 0.000 2.536 7 L HA -0.025 4.328 4.340 0.022 0.000 0.282 7 L C -0.522 176.362 176.870 0.024 0.000 1.147 7 L CA -0.209 54.641 54.840 0.017 0.000 0.936 7 L CB -2.013 40.050 42.059 0.007 0.000 1.279 7 L HN 0.090 8.324 8.230 0.007 0.000 0.461 8 Q N 4.557 124.391 119.800 0.056 0.000 2.513 8 Q HA -0.128 4.263 4.340 0.086 0.000 0.227 8 Q C -0.257 175.822 176.000 0.131 0.000 1.257 8 Q CA -0.054 55.820 55.803 0.119 0.000 0.915 8 Q CB -0.954 27.887 28.738 0.173 0.000 1.507 8 Q HN 0.023 8.325 8.270 0.053 0.000 0.543 9 T N 1.098 115.651 114.554 -0.002 0.000 2.794 9 T HA 0.077 4.578 4.350 0.037 -0.129 0.304 9 T C -0.389 174.219 174.700 -0.155 0.000 0.973 9 T CA -1.066 61.015 62.100 -0.032 0.000 0.972 9 T CB 0.447 69.283 68.868 -0.054 0.000 0.952 9 T HN -0.427 7.780 8.240 -0.056 0.000 0.509 10 H N 6.049 125.116 119.070 -0.006 0.000 2.538 10 H HA 0.144 4.687 4.556 -0.021 0.000 0.353 10 H C -1.291 174.033 175.328 -0.008 0.000 1.109 10 H CA -0.687 55.352 56.048 -0.016 0.000 1.192 10 H CB 3.902 33.649 29.762 -0.025 0.000 1.555 10 H HN -0.180 8.208 8.280 0.180 0.000 0.518 11 R N 3.597 124.148 120.500 0.084 0.000 2.297 11 R HA 0.250 4.834 4.340 0.068 -0.203 0.308 11 R C -1.094 175.231 176.300 0.042 0.000 1.029 11 R CA -0.256 55.873 56.100 0.049 0.000 0.929 11 R CB 0.962 31.259 30.300 -0.004 0.000 1.046 11 R HN 0.390 8.691 8.270 0.050 0.000 0.461 12 V N 7.466 127.411 119.914 0.052 0.000 2.378 12 V HA 0.281 4.399 4.120 -0.003 0.000 0.288 12 V C -1.814 174.298 176.094 0.031 0.000 1.016 12 V CA -2.272 60.047 62.300 0.032 0.000 0.840 12 V CB 3.102 34.954 31.823 0.048 0.000 0.994 12 V HN 0.569 8.808 8.190 0.082 0.000 0.431 13 T N 11.111 125.660 114.554 -0.007 0.000 2.752 13 T HA 0.036 4.362 4.350 -0.039 0.000 0.295 13 T C -1.296 173.407 174.700 0.005 0.000 0.923 13 T CA 1.331 63.422 62.100 -0.016 0.000 1.112 13 T CB -0.192 68.663 68.868 -0.021 0.000 0.884 13 T HN 0.421 8.643 8.240 -0.029 0.000 0.525 14 V N 6.077 126.006 119.914 0.025 0.000 2.483 14 V HA -0.013 4.154 4.120 0.079 0.000 0.295 14 V C -0.799 175.307 176.094 0.020 0.000 1.035 14 V CA -0.965 61.376 62.300 0.068 0.000 0.896 14 V CB 2.011 33.930 31.823 0.159 0.000 0.986 14 V HN 0.804 8.884 8.190 0.007 0.115 0.447 15 H N 6.833 125.956 119.070 0.088 0.000 2.592 15 H HA 0.289 4.946 4.556 0.167 0.000 0.265 15 H C 0.311 175.661 175.328 0.037 0.000 0.955 15 H CA 0.797 56.900 56.048 0.092 0.000 1.175 15 H CB 1.521 31.318 29.762 0.058 0.000 1.433 15 H HN 0.525 8.815 8.280 0.182 0.100 0.537 16 G N -1.772 107.080 108.800 0.087 0.000 3.707 16 G HA2 0.016 4.098 3.960 -0.096 0.000 0.286 16 G HA3 0.016 3.972 3.960 -0.007 0.000 0.286 16 G C -0.668 174.159 174.900 -0.123 0.000 1.112 16 G CA -0.855 44.223 45.100 -0.036 0.000 0.861 16 G HN -0.196 8.094 8.290 0.078 0.046 0.534 17 V N -1.594 118.305 119.914 -0.025 0.000 3.096 17 V HA 0.012 4.102 4.120 -0.051 0.000 0.306 17 V C -0.822 175.233 176.094 -0.065 0.000 1.088 17 V CA -3.005 59.291 62.300 -0.006 0.000 1.129 17 V CB -0.498 31.415 31.823 0.150 0.000 1.014 17 V HN -0.737 7.392 8.190 0.037 0.083 0.486 18 P HA 0.034 4.428 4.420 -0.044 0.000 0.235 18 P C -0.194 177.122 177.300 0.027 0.000 1.177 18 P CA 0.497 63.580 63.100 -0.028 0.000 0.785 18 P CB 0.468 32.162 31.700 -0.009 0.000 0.885 19 G N 0.949 109.789 108.800 0.067 0.000 2.690 19 G HA2 -0.083 3.927 3.960 0.083 0.000 0.239 19 G HA3 -0.083 3.913 3.960 0.060 0.000 0.239 19 G C -0.582 174.325 174.900 0.013 0.000 1.233 19 G CA -1.393 43.743 45.100 0.060 0.000 0.847 19 G HN -0.300 8.007 8.290 0.104 0.046 0.588 20 P HA -0.080 4.336 4.420 -0.006 0.000 0.219 20 P C -0.401 176.874 177.300 -0.042 0.000 1.150 20 P CA 0.735 63.824 63.100 -0.019 0.000 0.814 20 P CB 0.415 32.101 31.700 -0.024 0.000 0.787 21 E N 0.208 120.358 120.200 -0.083 0.000 2.418 21 E HA -0.032 4.223 4.350 -0.159 0.000 0.261 21 E C -0.935 175.603 176.600 -0.104 0.000 1.070 21 E CA -0.961 55.345 56.400 -0.156 0.000 0.931 21 E CB -0.215 29.326 29.700 -0.266 0.000 0.954 21 E HN -0.122 8.168 8.360 -0.078 0.023 0.439 22 P HA 0.058 4.543 4.420 0.108 0.000 0.224 22 P C -1.989 175.448 177.300 0.228 0.000 1.157 22 P CA 0.571 63.736 63.100 0.109 0.000 0.799 22 P CB 0.702 32.539 31.700 0.229 0.000 0.809 23 F N -8.334 111.559 119.950 -0.095 0.000 2.605 23 F HA 0.981 5.523 4.527 -0.251 -0.166 0.320 23 F C -2.077 173.584 175.800 -0.232 0.000 1.159 23 F CA -2.467 55.369 58.000 -0.274 0.000 0.999 23 F CB 2.578 41.192 39.000 -0.644 0.000 1.258 23 F HN -0.772 7.245 8.300 -0.431 0.025 0.464 24 T N 1.813 116.240 114.554 -0.212 0.000 2.900 24 T HA 0.289 4.403 4.350 -0.392 0.000 0.303 24 T C -2.567 171.895 174.700 -0.397 0.000 1.142 24 T CA -2.054 59.824 62.100 -0.371 0.000 1.007 24 T CB 2.833 71.426 68.868 -0.458 0.000 1.156 24 T HN 0.625 8.803 8.240 -0.103 0.000 0.490 25 V N 5.320 124.940 119.914 -0.489 0.000 2.448 25 V HA 0.458 4.683 4.120 -0.170 -0.206 0.295 25 V C -1.648 174.151 176.094 -0.491 0.000 1.025 25 V CA -1.490 60.612 62.300 -0.329 0.000 0.859 25 V CB 0.603 32.328 31.823 -0.165 0.000 0.988 25 V HN 0.283 8.166 8.190 -0.511 0.000 0.431 26 F N 5.173 125.108 119.950 -0.024 0.000 2.480 26 F HA 0.292 4.805 4.527 -0.024 0.000 0.329 26 F C -0.433 175.362 175.800 -0.008 0.000 1.091 26 F CA -1.143 56.845 58.000 -0.019 0.000 0.972 26 F CB 2.771 41.761 39.000 -0.017 0.000 1.150 26 F HN 0.089 8.472 8.300 0.139 0.000 0.467 27 T N 3.514 118.167 114.554 0.165 0.000 2.856 27 T HA 0.077 4.605 4.350 0.076 -0.132 0.292 27 T C -0.706 174.051 174.700 0.095 0.000 0.980 27 T CA 0.192 62.347 62.100 0.092 0.000 1.091 27 T CB 0.385 69.280 68.868 0.045 0.000 0.936 27 T HN 0.120 8.470 8.240 0.185 0.000 0.503 28 I N -0.598 120.022 120.570 0.083 0.000 3.474 28 I HA 0.373 4.581 4.170 0.063 0.000 0.294 28 I C -1.993 174.159 176.117 0.058 0.000 1.185 28 I CA -2.246 59.097 61.300 0.072 0.000 1.003 28 I CB 2.896 40.943 38.000 0.079 0.000 1.327 28 I HN 0.567 8.705 8.210 0.088 0.125 0.541 29 N N -3.113 115.617 118.700 0.050 0.000 2.961 29 N HA 0.040 4.921 4.740 0.043 -0.115 0.245 29 N C -0.031 175.502 175.510 0.037 0.000 1.404 29 N CA -0.361 52.713 53.050 0.039 0.000 0.880 29 N CB 2.123 40.625 38.487 0.024 0.000 1.461 29 N HN -0.388 8.021 8.380 0.048 0.000 0.510 30 G N -1.072 107.748 108.800 0.032 0.000 2.686 30 G HA2 -0.388 3.584 3.960 0.021 0.000 0.329 30 G HA3 -0.388 3.587 3.960 0.024 0.000 0.329 30 G C -0.202 174.716 174.900 0.031 0.000 1.187 30 G CA 1.511 46.627 45.100 0.027 0.000 0.965 30 G HN 0.319 8.627 8.290 0.030 0.000 0.549 31 G N 3.392 112.206 108.800 0.023 0.000 4.849 31 G HA2 0.263 4.231 3.960 0.014 0.000 0.247 31 G HA3 0.263 4.236 3.960 0.022 0.000 0.247 31 G C -1.398 173.511 174.900 0.015 0.000 1.128 31 G CA -0.594 44.517 45.100 0.018 0.000 0.864 31 G HN -0.183 8.118 8.290 0.019 0.000 0.567 32 T N 1.259 115.825 114.554 0.020 0.000 2.867 32 T HA -0.139 4.381 4.350 0.014 -0.162 0.297 32 T C -0.137 174.570 174.700 0.012 0.000 0.989 32 T CA 0.271 62.381 62.100 0.017 0.000 1.159 32 T CB -0.045 68.837 68.868 0.024 0.000 0.928 32 T HN -0.691 7.566 8.240 0.028 0.000 0.538 33 K N 3.287 123.692 120.400 0.009 0.000 2.399 33 K HA 0.227 4.549 4.320 0.004 0.000 0.247 33 K C 0.620 177.228 176.600 0.014 0.000 1.036 33 K CA -1.724 54.567 56.287 0.007 0.000 0.977 33 K CB 1.315 33.817 32.500 0.004 0.000 1.272 33 K HN 0.103 8.726 8.250 0.009 -0.367 0.501 34 A N -2.444 120.387 122.820 0.018 0.000 2.076 34 A HA -0.285 4.055 4.320 0.032 0.000 0.220 34 A C 1.657 179.262 177.584 0.036 0.000 1.160 34 A CA 3.430 55.486 52.037 0.031 0.000 0.653 34 A CB -0.561 18.463 19.000 0.040 0.000 0.801 34 A HN 0.838 8.996 8.150 0.013 0.000 0.455 35 K N -1.823 118.593 120.400 0.026 0.000 2.044 35 K HA -0.232 4.113 4.320 0.041 0.000 0.204 35 K C 1.811 178.421 176.600 0.016 0.000 1.045 35 K CA 2.366 58.669 56.287 0.027 0.000 0.951 35 K CB -0.786 31.724 32.500 0.018 0.000 0.738 35 K HN 0.295 8.493 8.250 0.019 0.064 0.443 36 Q N -1.272 118.534 119.800 0.010 0.000 2.291 36 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 36 Q C 2.514 178.513 176.000 -0.001 0.000 0.976 36 Q CA 3.149 58.954 55.803 0.004 0.000 0.875 36 Q CB -0.425 28.317 28.738 0.006 0.000 0.927 36 Q HN 0.274 8.550 8.270 0.011 0.000 0.450 37 L N -0.574 120.652 121.223 0.006 0.000 2.202 37 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 37 L C 1.228 178.086 176.870 -0.021 0.000 1.083 37 L CA 1.576 56.418 54.840 0.003 0.000 0.790 37 L CB -0.372 41.701 42.059 0.023 0.000 0.942 37 L HN 0.041 8.216 8.230 0.014 0.063 0.452 38 L N -0.166 121.057 121.223 -0.000 0.000 2.081 38 L HA -0.531 3.797 4.340 -0.021 0.000 0.212 38 L C 1.721 178.560 176.870 -0.053 0.000 1.080 38 L CA 3.737 58.575 54.840 -0.004 0.000 0.754 38 L CB -0.830 41.265 42.059 0.060 0.000 0.893 38 L HN 0.296 8.418 8.230 0.020 0.119 0.433 39 Q N -1.036 118.738 119.800 -0.043 0.000 2.030 39 Q HA -0.506 3.802 4.340 -0.054 0.000 0.204 39 Q C 2.697 178.613 176.000 -0.140 0.000 0.986 39 Q CA 3.680 59.443 55.803 -0.066 0.000 0.843 39 Q CB -0.167 28.549 28.738 -0.036 0.000 0.904 39 Q HN -0.294 7.972 8.270 -0.017 -0.006 0.420 40 Q N -2.399 117.325 119.800 -0.128 0.000 2.234 40 Q HA -0.278 3.990 4.340 -0.119 0.000 0.206 40 Q C 1.977 177.676 176.000 -0.501 0.000 0.980 40 Q CA 2.290 57.996 55.803 -0.160 0.000 0.869 40 Q CB -0.334 28.386 28.738 -0.030 0.000 0.912 40 Q HN -0.451 7.682 8.270 -0.075 0.092 0.436 41 I N -2.063 118.153 120.570 -0.590 0.000 2.480 41 I HA -0.236 2.356 4.170 -2.629 0.000 0.251 41 I C 1.165 176.688 176.117 -0.990 0.000 1.124 41 I CA 0.350 60.952 61.300 -1.164 0.000 1.444 41 I CB 0.092 37.852 38.000 -0.400 0.000 1.098 41 I HN -0.203 7.692 8.210 -0.312 0.128 0.428 42 L N -2.545 118.409 121.223 -0.449 0.000 2.042 42 L HA -0.287 3.956 4.340 -0.161 0.000 0.210 42 L C 0.703 177.428 176.870 -0.242 0.000 1.076 42 L CA 2.123 56.823 54.840 -0.233 0.000 0.749 42 L CB -0.081 41.924 42.059 -0.090 0.000 0.893 42 L HN -0.198 7.654 8.230 -0.325 0.183 0.432 43 T N -0.734 113.646 114.554 -0.289 0.000 2.476 43 T HA -0.292 4.001 4.350 -0.094 0.000 0.236 43 T C -0.175 174.482 174.700 -0.072 0.000 1.100 43 T CA 1.924 63.930 62.100 -0.156 0.000 1.485 43 T CB -0.334 68.452 68.868 -0.136 0.000 1.093 43 T HN -0.281 7.520 8.240 -0.363 0.221 0.495 44 N N 3.741 122.423 118.700 -0.030 0.000 2.457 44 N HA -0.162 4.596 4.740 0.030 0.000 0.180 44 N C 0.348 175.874 175.510 0.025 0.000 1.050 44 N CA 1.317 54.373 53.050 0.011 0.000 0.906 44 N CB 0.283 38.773 38.487 0.006 0.000 0.968 44 N HN 0.140 8.497 8.380 -0.038 0.000 0.445 45 E N -5.843 114.367 120.200 0.017 0.000 4.005 45 E HA -0.377 3.984 4.350 0.019 0.000 0.349 45 E C -0.622 175.986 176.600 0.015 0.000 0.635 45 E CA 1.927 58.341 56.400 0.023 0.000 1.238 45 E CB -2.542 27.183 29.700 0.041 0.000 1.698 45 E HN 0.083 8.396 8.360 0.002 0.047 0.418 46 Q N -0.348 119.459 119.800 0.011 0.000 1.615 46 Q HA -0.144 4.200 4.340 0.008 0.000 0.457 46 Q C 0.781 176.784 176.000 0.004 0.000 0.949 46 Q CA 1.993 57.801 55.803 0.008 0.000 0.901 46 Q CB -0.336 28.407 28.738 0.007 0.000 0.929 46 Q HN -0.217 7.924 8.270 0.013 0.136 0.395 47 D N -2.284 118.117 120.400 0.002 0.000 2.340 47 D HA -0.036 4.604 4.640 0.000 0.000 0.220 47 D C -0.406 175.892 176.300 -0.002 0.000 1.039 47 D CA -0.254 53.746 54.000 -0.000 0.000 0.866 47 D CB -0.251 40.548 40.800 -0.001 0.000 0.913 47 D HN -0.030 8.341 8.370 0.002 0.000 0.523 48 I N -4.290 116.279 120.570 -0.002 0.000 5.852 48 I HA -0.418 3.838 4.170 -0.009 -0.091 0.156 48 I C -1.324 174.784 176.117 -0.015 0.000 1.816 48 I CA 1.167 62.462 61.300 -0.009 0.000 2.055 48 I CB -0.901 37.094 38.000 -0.008 0.000 3.396 48 I HN -0.403 7.778 8.210 0.001 0.029 0.179 49 K N -0.240 120.154 120.400 -0.010 0.000 2.606 49 K HA 0.268 4.579 4.320 -0.015 0.000 0.196 49 K C -1.771 174.825 176.600 -0.008 0.000 1.048 49 K CA -1.941 54.340 56.287 -0.011 0.000 1.017 49 K CB -0.060 32.435 32.500 -0.008 0.000 1.413 49 K HN -0.330 7.848 8.250 -0.006 0.068 0.568 50 P HA -0.113 4.310 4.420 0.004 0.000 0.293 50 P C -0.512 176.787 177.300 -0.001 0.000 1.285 50 P CA -0.792 62.309 63.100 0.001 0.000 0.775 50 P CB 0.505 32.209 31.700 0.005 0.000 1.351 51 V N 0.152 120.069 119.914 0.004 0.000 2.174 51 V HA 0.172 4.279 4.120 -0.021 0.000 0.259 51 V C -0.735 175.338 176.094 -0.034 0.000 1.261 51 V CA -0.524 61.767 62.300 -0.016 0.000 1.137 51 V CB -2.145 29.667 31.823 -0.018 0.000 1.290 51 V HN 0.198 8.400 8.190 0.020 0.000 0.486 52 T N 3.695 118.231 114.554 -0.029 0.000 2.775 52 T HA -0.044 4.312 4.350 0.010 0.000 0.281 52 T C -0.159 174.489 174.700 -0.087 0.000 0.908 52 T CA 0.351 62.434 62.100 -0.028 0.000 1.123 52 T CB -0.097 68.765 68.868 -0.010 0.000 0.879 52 T HN -0.166 8.035 8.240 -0.023 0.026 0.547 53 T N 4.017 118.445 114.554 -0.211 0.000 2.780 53 T HA 0.067 4.314 4.350 -0.173 0.000 0.263 53 T C -0.575 173.972 174.700 -0.256 0.000 0.993 53 T CA -2.045 59.880 62.100 -0.292 0.000 1.010 53 T CB 1.783 70.379 68.868 -0.455 0.000 1.642 53 T HN -0.264 7.819 8.240 -0.260 0.000 0.587 54 D N -0.650 119.597 120.400 -0.255 0.000 2.346 54 D HA -0.072 4.576 4.640 0.012 0.000 0.248 54 D C -0.761 175.580 176.300 0.069 0.000 1.173 54 D CA 0.872 54.840 54.000 -0.053 0.000 0.878 54 D CB -0.526 40.261 40.800 -0.023 0.000 0.919 54 D HN 0.081 8.258 8.370 -0.321 0.000 0.513 55 Y N -2.536 117.787 120.300 0.039 0.000 2.578 55 Y HA -0.040 4.652 4.550 -0.140 -0.226 0.339 55 Y C -0.227 175.724 175.900 0.084 0.000 1.231 55 Y CA 0.052 58.133 58.100 -0.031 0.000 1.461 55 Y CB -0.062 38.365 38.460 -0.055 0.000 1.323 55 Y HN -0.541 7.435 8.280 -0.246 0.156 0.590 56 F N -4.552 115.503 119.950 0.175 0.000 2.745 56 F HA 0.306 4.878 4.527 0.075 0.000 0.316 56 F C -3.085 172.746 175.800 0.051 0.000 1.155 56 F CA -1.798 56.252 58.000 0.083 0.000 0.937 56 F CB 1.734 40.765 39.000 0.051 0.000 1.361 56 F HN 0.094 8.194 8.300 -0.333 0.000 0.472 57 L N -1.904 119.503 121.223 0.307 0.000 2.365 57 L HA 1.002 5.605 4.340 0.042 -0.238 0.267 57 L C 0.029 177.041 176.870 0.236 0.000 1.033 57 L CA -1.542 53.392 54.840 0.156 0.000 0.802 57 L CB 2.437 44.564 42.059 0.112 0.000 1.267 57 L HN -0.334 8.133 8.230 0.395 0.000 0.457 58 M N -1.996 117.677 119.600 0.122 0.000 2.365 58 M HA 0.423 5.157 4.480 0.110 -0.188 0.288 58 M C -2.124 174.201 176.300 0.041 0.000 1.152 58 M CA -0.295 55.065 55.300 0.099 0.000 0.948 58 M CB 5.001 37.663 32.600 0.105 0.000 1.729 58 M HN 0.454 8.791 8.290 0.079 0.000 0.487 59 E N 2.583 122.781 120.200 -0.004 0.000 2.089 59 E HA 0.488 5.067 4.350 0.033 -0.209 0.284 59 E C -0.538 175.989 176.600 -0.122 0.000 1.023 59 E CA -1.665 54.716 56.400 -0.030 0.000 0.819 59 E CB 0.718 30.390 29.700 -0.047 0.000 1.076 59 E HN 0.635 8.983 8.360 -0.019 0.000 0.396 60 E N 7.054 127.195 120.200 -0.097 0.000 2.044 60 E HA 0.175 4.384 4.350 -0.236 0.000 0.282 60 E C -1.279 175.184 176.600 -0.227 0.000 1.031 60 E CA -0.249 56.046 56.400 -0.175 0.000 0.824 60 E CB 1.124 30.757 29.700 -0.112 0.000 1.076 60 E HN -0.169 8.175 8.360 -0.027 0.000 0.395 61 K N 5.613 125.789 120.400 -0.373 0.000 2.349 61 K HA 0.410 4.598 4.320 -0.220 0.000 0.243 61 K C -2.360 174.020 176.600 -0.367 0.000 1.058 61 K CA -1.623 54.469 56.287 -0.326 0.000 0.871 61 K CB 2.969 35.237 32.500 -0.387 0.000 1.337 61 K HN -0.514 7.463 8.250 -0.456 0.000 0.469 62 Y N -3.821 116.491 120.300 0.019 0.000 2.974 62 Y HA 0.106 4.681 4.550 0.042 0.000 0.310 62 Y C -0.613 175.168 175.900 -0.198 0.000 1.551 62 Y CA -0.874 57.218 58.100 -0.013 0.000 1.084 62 Y CB 2.982 41.453 38.460 0.018 0.000 1.446 62 Y HN -0.193 8.105 8.280 0.030 0.000 0.472 63 F N -1.232 118.796 119.950 0.130 0.000 2.656 63 F HA 0.116 4.578 4.527 -0.108 0.000 0.291 63 F C 0.192 175.974 175.800 -0.030 0.000 1.122 63 F CA 2.091 60.044 58.000 -0.078 0.000 1.427 63 F CB 1.007 39.884 39.000 -0.205 0.000 1.125 63 F HN -0.074 8.724 8.300 0.397 -0.260 0.583 64 I N -2.280 118.387 120.570 0.161 0.000 5.740 64 I HA -0.534 3.669 4.170 0.056 0.000 0.126 64 I C 0.028 176.178 176.117 0.055 0.000 1.816 64 I CA 1.034 62.375 61.300 0.069 0.000 2.039 64 I CB -2.145 35.861 38.000 0.010 0.000 3.384 64 I HN 0.218 8.980 8.210 0.203 -0.431 0.170 65 S N -0.240 115.501 115.700 0.069 0.000 2.458 65 S HA 0.007 4.479 4.470 0.004 0.000 0.223 65 S C 0.057 174.651 174.600 -0.011 0.000 1.019 65 S CA 1.436 59.642 58.200 0.010 0.000 0.937 65 S CB 0.834 64.011 63.200 -0.038 0.000 0.788 65 S HN 0.358 8.999 8.310 0.128 -0.254 0.511 66 K N 0.521 120.916 120.400 -0.009 0.000 2.430 66 K HA 0.344 4.653 4.320 -0.019 0.000 0.268 66 K C -1.986 174.596 176.600 -0.029 0.000 1.043 66 K CA -1.328 54.944 56.287 -0.025 0.000 0.899 66 K CB 2.106 34.580 32.500 -0.043 0.000 1.472 66 K HN -0.375 8.212 8.250 0.009 -0.332 0.451 67 E N -1.796 118.385 120.200 -0.033 0.000 2.254 67 E HA 0.150 4.486 4.350 -0.023 0.000 0.258 67 E C 0.396 176.959 176.600 -0.061 0.000 1.033 67 E CA -1.034 55.346 56.400 -0.032 0.000 0.893 67 E CB 0.102 29.794 29.700 -0.014 0.000 1.204 67 E HN 0.045 8.386 8.360 -0.032 0.000 0.425 68 K N -2.568 117.799 120.400 -0.055 0.000 10.650 68 K HA -0.398 3.894 4.320 -0.046 0.000 0.497 68 K C -0.653 175.872 176.600 -0.125 0.000 0.451 68 K CA 2.174 58.422 56.287 -0.065 0.000 1.788 68 K CB -0.689 31.782 32.500 -0.049 0.000 0.796 68 K HN 0.473 8.703 8.250 -0.034 0.000 1.210 69 N N 1.668 120.279 118.700 -0.148 0.000 2.425 69 N HA 0.092 4.578 4.740 -0.423 0.000 0.289 69 N C -1.218 174.160 175.510 -0.220 0.000 1.074 69 N CA -0.150 52.754 53.050 -0.244 0.000 0.905 69 N CB 1.355 39.765 38.487 -0.129 0.000 1.586 69 N HN -0.035 8.281 8.380 -0.107 0.000 0.490 70 E N 5.829 125.812 120.200 -0.363 0.000 2.261 70 E HA 0.037 4.332 4.350 -0.091 0.000 0.308 70 E C -1.248 175.376 176.600 0.040 0.000 1.400 70 E CA -0.684 55.640 56.400 -0.126 0.000 1.542 70 E CB -1.812 27.869 29.700 -0.031 0.000 1.369 70 E HN 0.513 8.402 8.360 -0.786 0.000 0.493 71 C N -1.140 118.170 119.300 0.017 0.000 2.299 71 C HA -0.366 4.115 4.460 0.036 0.000 0.261 71 C C -0.052 175.022 174.990 0.140 0.000 0.903 71 C CA 0.607 59.662 59.018 0.062 0.000 2.904 71 C CB -0.600 27.168 27.740 0.046 0.000 1.688 71 C HN 0.260 8.393 8.230 -0.031 0.078 0.349 72 R N 6.790 127.364 120.500 0.124 0.000 4.860 72 R HA -0.116 4.369 4.340 0.241 0.000 0.191 72 R C -0.648 175.723 176.300 0.117 0.000 1.936 72 R CA 0.784 56.980 56.100 0.160 0.000 1.609 72 R CB -1.158 29.220 30.300 0.130 0.000 1.392 72 R HN 0.559 8.877 8.270 0.079 0.000 0.844 73 K N 0.160 120.632 120.400 0.121 0.000 2.533 73 K HA 0.069 4.436 4.320 0.078 0.000 0.202 73 K C -0.983 175.679 176.600 0.103 0.000 1.096 73 K CA -0.082 56.259 56.287 0.090 0.000 1.056 73 K CB 1.131 33.669 32.500 0.064 0.000 0.890 73 K HN 0.095 8.342 8.250 0.149 0.093 0.552 74 Q N -0.483 119.404 119.800 0.144 0.000 2.275 74 Q HA 0.369 4.785 4.340 0.128 0.000 0.258 74 Q C -2.486 173.616 176.000 0.170 0.000 0.960 74 Q CA -2.336 53.565 55.803 0.163 0.000 0.801 74 Q CB 2.034 30.899 28.738 0.211 0.000 1.302 74 Q HN -0.360 7.949 8.270 0.167 0.062 0.433 75 P HA 0.111 4.557 4.420 0.043 0.000 0.235 75 P C -1.569 175.772 177.300 0.069 0.000 1.765 75 P CA -0.149 62.993 63.100 0.069 0.000 1.034 75 P CB -1.514 30.213 31.700 0.044 0.000 1.984 76 F N 5.764 125.649 119.950 -0.109 0.000 2.605 76 F HA 0.056 4.498 4.527 -0.142 0.000 0.352 76 F C -2.362 173.252 175.800 -0.309 0.000 1.236 76 F CA -1.080 56.790 58.000 -0.218 0.000 1.267 76 F CB -0.433 38.351 39.000 -0.359 0.000 1.632 76 F HN -0.092 8.252 8.300 0.166 0.056 0.639 77 Q N 2.339 121.876 119.800 -0.438 0.000 2.386 77 Q HA 0.318 4.407 4.340 -0.546 -0.077 0.274 77 Q C -1.882 173.949 176.000 -0.281 0.000 1.011 77 Q CA -1.229 54.334 55.803 -0.400 0.000 0.867 77 Q CB 3.616 32.205 28.738 -0.247 0.000 1.409 77 Q HN -0.504 7.550 8.270 -0.295 0.039 0.395 78 R N 1.993 122.341 120.500 -0.253 0.000 2.255 78 R HA 0.306 4.550 4.340 -0.160 0.000 0.326 78 R C -1.618 174.643 176.300 -0.066 0.000 0.986 78 R CA -2.063 53.938 56.100 -0.166 0.000 0.847 78 R CB 2.001 32.193 30.300 -0.180 0.000 1.111 78 R HN 0.213 8.318 8.270 -0.275 0.000 0.452 79 A N 7.001 129.795 122.820 -0.043 0.000 2.404 79 A HA 0.128 4.639 4.320 0.151 -0.101 0.273 79 A C -0.659 176.916 177.584 -0.015 0.000 1.144 79 A CA -0.800 51.245 52.037 0.014 0.000 0.806 79 A CB 0.440 19.369 19.000 -0.118 0.000 1.080 79 A HN 0.530 8.635 8.150 -0.075 0.000 0.509 80 I N 5.398 126.020 120.570 0.086 0.000 2.363 80 I HA -0.047 4.128 4.170 0.009 0.000 0.292 80 I C -0.388 175.755 176.117 0.043 0.000 1.075 80 I CA 0.203 61.537 61.300 0.057 0.000 1.333 80 I CB -0.291 37.760 38.000 0.085 0.000 1.415 80 I HN 0.554 8.761 8.210 0.204 0.125 0.502 81 G N 5.431 114.218 108.800 -0.021 0.000 2.511 81 G HA2 0.368 4.291 3.960 -0.063 0.000 0.316 81 G HA3 0.368 4.318 3.960 -0.016 0.000 0.316 81 G C -2.162 172.736 174.900 -0.002 0.000 1.210 81 G CA -2.253 42.830 45.100 -0.029 0.000 0.969 81 G HN -0.442 7.826 8.290 -0.036 0.000 0.492 82 P HA -0.209 4.296 4.420 0.014 -0.077 0.215 82 P C 1.178 178.475 177.300 -0.004 0.000 1.157 82 P CA 2.107 65.210 63.100 0.004 0.000 0.868 82 P CB 0.411 32.112 31.700 0.002 0.000 0.788 83 E N -2.880 117.312 120.200 -0.012 0.000 2.085 83 E HA -0.212 4.131 4.350 -0.011 0.000 0.194 83 E C 1.026 177.617 176.600 -0.015 0.000 0.994 83 E CA 1.942 58.333 56.400 -0.014 0.000 0.801 83 E CB -0.566 29.122 29.700 -0.020 0.000 0.743 83 E HN 0.306 8.656 8.360 -0.017 0.000 0.453 84 E N -0.410 119.779 120.200 -0.018 0.000 1.865 84 E HA -0.068 4.269 4.350 -0.021 0.000 0.269 84 E C -0.909 175.684 176.600 -0.012 0.000 1.177 84 E CA -0.492 55.897 56.400 -0.020 0.000 0.932 84 E CB -0.710 28.973 29.700 -0.028 0.000 1.066 84 E HN -0.116 8.222 8.360 -0.021 0.010 0.405 85 E N 2.884 123.077 120.200 -0.013 0.000 2.392 85 E HA -0.134 4.214 4.350 -0.003 0.000 0.264 85 E C 1.478 178.070 176.600 -0.012 0.000 1.024 85 E CA 0.095 56.489 56.400 -0.010 0.000 0.903 85 E CB 0.776 30.468 29.700 -0.014 0.000 0.963 85 E HN -0.558 7.793 8.360 -0.015 0.000 0.432 86 I N 0.619 121.186 120.570 -0.005 0.000 2.394 86 I HA -0.314 3.859 4.170 0.004 0.000 0.251 86 I C 1.079 177.179 176.117 -0.028 0.000 1.136 86 I CA 3.716 65.013 61.300 -0.004 0.000 1.425 86 I CB 0.038 38.044 38.000 0.010 0.000 1.079 86 I HN 0.550 8.760 8.210 0.000 0.000 0.425 87 M N -0.909 118.663 119.600 -0.047 0.000 2.374 87 M HA -0.295 4.113 4.480 -0.120 0.000 0.264 87 M C 1.529 177.785 176.300 -0.074 0.000 1.067 87 M CA 1.464 56.711 55.300 -0.089 0.000 1.103 87 M CB -0.806 31.733 32.600 -0.102 0.000 1.402 87 M HN 0.125 8.376 8.290 -0.035 0.019 0.444 88 Q N -0.655 119.115 119.800 -0.049 0.000 2.187 88 Q HA -0.260 4.048 4.340 -0.052 0.000 0.199 88 Q C 2.388 178.357 176.000 -0.050 0.000 0.957 88 Q CA 2.645 58.419 55.803 -0.047 0.000 0.857 88 Q CB 0.007 28.723 28.738 -0.037 0.000 0.929 88 Q HN -0.438 7.640 8.270 -0.039 0.169 0.453 89 I N 0.965 121.516 120.570 -0.032 0.000 2.142 89 I HA -0.355 3.792 4.170 -0.038 0.000 0.240 89 I C 2.232 178.378 176.117 0.047 0.000 1.078 89 I CA 2.195 63.492 61.300 -0.006 0.000 1.343 89 I CB -1.162 36.852 38.000 0.024 0.000 1.046 89 I HN -0.526 7.570 8.210 -0.027 0.098 0.405 90 L N -2.560 118.675 121.223 0.020 0.000 2.275 90 L HA -0.196 4.210 4.340 0.109 0.000 0.215 90 L C 2.074 178.935 176.870 -0.014 0.000 1.119 90 L CA 2.246 57.084 54.840 -0.003 0.000 0.790 90 L CB -1.435 40.540 42.059 -0.140 0.000 0.919 90 L HN -0.126 8.094 8.230 -0.018 0.000 0.443 91 S N -1.556 114.114 115.700 -0.050 0.000 2.395 91 S HA -0.209 4.230 4.470 -0.053 0.000 0.225 91 S C 1.249 175.784 174.600 -0.109 0.000 1.027 91 S CA 2.531 60.694 58.200 -0.063 0.000 0.965 91 S CB 0.067 63.230 63.200 -0.063 0.000 0.812 91 S HN -0.396 7.736 8.310 -0.055 0.145 0.482 92 S N -0.328 115.271 115.700 -0.169 0.000 2.561 92 S HA -0.088 4.104 4.470 -0.463 0.000 0.225 92 S C 0.204 174.381 174.600 -0.705 0.000 0.977 92 S CA 0.432 58.379 58.200 -0.422 0.000 0.926 92 S CB 0.480 63.496 63.200 -0.308 0.000 0.769 92 S HN -0.101 7.950 8.310 -0.110 0.193 0.533 93 W N 3.173 124.191 121.300 -0.470 0.000 2.774 93 W HA -0.148 4.468 4.660 -0.352 -0.167 0.353 93 W C -0.355 175.982 176.519 -0.304 0.000 1.373 93 W CA 0.506 57.641 57.345 -0.350 0.000 1.432 93 W CB -1.314 28.042 29.460 -0.173 0.000 1.545 93 W HN -0.754 7.256 8.180 0.012 0.178 0.531 94 F N 7.393 127.353 119.950 0.017 0.000 2.429 94 F HA 0.140 4.721 4.527 0.089 0.000 0.348 94 F C -1.227 174.639 175.800 0.110 0.000 1.109 94 F CA -1.848 56.179 58.000 0.046 0.000 1.232 94 F CB -0.652 38.328 39.000 -0.034 0.000 1.157 94 F HN 0.814 9.283 8.300 -0.456 -0.443 0.564 95 P HA -0.256 4.325 4.420 0.267 0.000 0.220 95 P C 0.738 178.136 177.300 0.162 0.000 1.148 95 P CA 2.058 65.296 63.100 0.231 0.000 0.803 95 P CB 0.202 32.006 31.700 0.173 0.000 0.782 96 E N -3.404 116.876 120.200 0.134 0.000 2.077 96 E HA -0.235 4.142 4.350 0.045 0.000 0.193 96 E C 1.691 178.275 176.600 -0.027 0.000 0.989 96 E CA 2.143 58.571 56.400 0.046 0.000 0.800 96 E CB -0.849 28.850 29.700 -0.000 0.000 0.746 96 E HN 0.499 8.944 8.360 0.185 0.026 0.452 97 E N -2.111 118.067 120.200 -0.038 0.000 2.015 97 E HA -0.343 3.851 4.350 -0.259 0.000 0.191 97 E C 1.504 177.952 176.600 -0.254 0.000 0.991 97 E CA 2.082 58.344 56.400 -0.231 0.000 0.802 97 E CB 0.446 29.884 29.700 -0.436 0.000 0.759 97 E HN -0.705 7.599 8.360 0.071 0.098 0.447 98 G N -1.543 107.310 108.800 0.088 0.000 5.359 98 G HA2 -0.408 3.649 3.960 0.161 0.000 0.333 98 G HA3 -0.408 3.812 3.960 0.433 0.000 0.333 98 G C 1.196 176.367 174.900 0.452 0.000 1.365 98 G CA 1.805 47.084 45.100 0.298 0.000 1.008 98 G HN 0.143 8.525 8.290 0.155 0.000 0.816 99 Y N -0.818 119.663 120.300 0.303 0.000 2.467 99 Y HA 0.173 4.913 4.550 0.316 0.000 0.250 99 Y C -1.317 174.737 175.900 0.257 0.000 1.155 99 Y CA -2.135 56.127 58.100 0.270 0.000 1.249 99 Y CB 0.332 38.880 38.460 0.148 0.000 1.146 99 Y HN -0.199 7.634 8.280 -0.672 0.043 0.524 100 M N 2.950 122.533 119.600 -0.028 0.000 2.113 100 M HA -0.011 4.552 4.480 0.138 0.000 0.352 100 M C -1.203 175.018 176.300 -0.132 0.000 1.170 100 M CA 0.109 55.389 55.300 -0.034 0.000 1.053 100 M CB 0.844 33.340 32.600 -0.173 0.000 1.601 100 M HN -0.972 7.113 8.290 -0.251 0.054 0.459 101 G N 4.151 112.996 108.800 0.075 0.000 2.334 101 G HA2 -0.021 3.797 3.960 -0.235 0.000 0.566 101 G HA3 -0.021 4.163 3.960 -0.032 -0.243 0.566 101 G C -2.533 172.581 174.900 0.358 0.000 1.413 101 G CA -0.532 44.606 45.100 0.065 0.000 0.993 101 G HN 0.063 8.448 8.290 0.159 0.000 0.642 102 R N -2.542 118.122 120.500 0.272 0.000 2.687 102 R HA 0.224 4.757 4.340 0.322 0.000 0.265 102 R C -2.609 173.818 176.300 0.210 0.000 1.048 102 R CA -1.430 54.836 56.100 0.276 0.000 0.884 102 R CB 1.962 32.408 30.300 0.243 0.000 1.258 102 R HN -0.217 8.150 8.270 0.161 0.000 0.469 103 I N 1.785 122.477 120.570 0.203 0.000 2.396 103 I HA 0.436 4.859 4.170 0.119 -0.182 0.289 103 I C -0.863 175.344 176.117 0.151 0.000 1.056 103 I CA -1.296 60.090 61.300 0.143 0.000 1.365 103 I CB -0.974 37.090 38.000 0.106 0.000 1.407 103 I HN 0.580 8.913 8.210 0.206 0.000 0.509 104 V N 7.989 127.957 119.914 0.091 0.000 2.713 104 V HA 0.170 4.358 4.120 0.114 0.000 0.307 104 V C -2.338 173.749 176.094 -0.010 0.000 1.052 104 V CA -2.316 60.017 62.300 0.055 0.000 0.967 104 V CB 3.736 35.562 31.823 0.006 0.000 1.019 104 V HN 0.834 8.953 8.190 0.072 0.114 0.459 105 L N 5.381 126.562 121.223 -0.070 0.000 2.318 105 L HA 0.622 5.066 4.340 -0.171 -0.207 0.277 105 L C -0.747 175.949 176.870 -0.289 0.000 1.008 105 L CA -1.376 53.352 54.840 -0.187 0.000 0.846 105 L CB 1.516 43.441 42.059 -0.223 0.000 1.220 105 L HN 0.316 8.596 8.230 -0.037 -0.073 0.423 106 K N 6.435 126.544 120.400 -0.484 0.000 2.526 106 K HA 0.527 4.670 4.320 -0.294 0.000 0.256 106 K C -1.060 175.260 176.600 -0.467 0.000 1.035 106 K CA -2.150 53.808 56.287 -0.549 0.000 1.011 106 K CB 1.861 33.875 32.500 -0.811 0.000 1.343 106 K HN 0.948 8.831 8.250 -0.612 0.000 0.510 107 T N -4.389 109.999 114.554 -0.276 0.000 2.942 107 T HA 0.262 4.774 4.350 0.100 -0.102 0.289 107 T C 0.651 175.409 174.700 0.096 0.000 1.044 107 T CA -2.004 60.087 62.100 -0.015 0.000 1.023 107 T CB 1.961 70.879 68.868 0.085 0.000 1.123 107 T HN 0.157 8.254 8.240 -0.239 0.000 0.512 108 Q N -0.049 119.909 119.800 0.262 0.000 2.283 108 Q HA -0.073 4.710 4.340 0.738 0.000 0.223 108 Q C -1.269 174.849 176.000 0.197 0.000 0.918 108 Q CA 0.392 56.424 55.803 0.380 0.000 0.952 108 Q CB -0.959 27.924 28.738 0.242 0.000 1.030 108 Q HN 0.265 8.633 8.270 0.163 0.000 0.452 109 Q N -0.530 119.365 119.800 0.158 0.000 2.266 109 Q HA 0.120 4.508 4.340 0.081 0.000 0.261 109 Q C -1.611 174.451 176.000 0.104 0.000 0.985 109 Q CA -0.638 55.223 55.803 0.098 0.000 0.873 109 Q CB 1.949 30.724 28.738 0.062 0.000 1.306 109 Q HN -0.735 7.485 8.270 0.159 0.146 0.447 110 E N 0.000 120.246 120.200 0.076 0.000 2.725 110 E HA 0.000 4.400 4.350 0.083 0.000 0.291 110 E CA 0.000 56.442 56.400 0.069 0.000 0.976 110 E CB 0.000 29.737 29.700 0.062 0.000 0.812 110 E HN 0.000 8.397 8.360 0.061 0.000 0.440