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 2bpn_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MEATKQPVVF NHSTHKSVKC GDCHHPVNGK EDYRKCGTAG DATA SEQUENCE CHDSMDKKDK SAKGYYHVMH DKNTKFKSCV GCHVEVAGAD AAKKKDLTGC DATA SEQUENCE KKSKCHE 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 A HA 0.000 4.211 4.320 -0.182 0.000 0.244 1 A C 0.000 177.478 177.584 -0.177 0.000 1.274 1 A CA 0.000 51.928 52.037 -0.181 0.000 0.836 1 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 2 P HA 0.308 4.637 4.420 -0.152 0.000 0.323 2 P C -1.086 176.133 177.300 -0.136 0.000 1.309 2 P CA -0.578 62.405 63.100 -0.195 0.000 0.739 2 P CB 1.065 32.607 31.700 -0.262 0.000 1.454 3 K N -0.442 119.892 120.400 -0.110 0.000 2.502 3 K HA 0.172 4.448 4.320 -0.072 0.000 0.254 3 K C -0.896 175.648 176.600 -0.094 0.000 0.947 3 K CA -0.890 55.348 56.287 -0.082 0.000 0.834 3 K CB 1.944 34.408 32.500 -0.061 0.000 1.112 3 K HN 0.094 8.278 8.250 -0.111 0.000 0.427 4 A N 6.777 129.540 122.820 -0.096 0.000 2.500 4 A HA -0.135 4.028 4.320 -0.261 0.000 0.281 4 A C -1.374 176.119 177.584 -0.152 0.000 1.092 4 A CA -1.053 50.884 52.037 -0.167 0.000 0.909 4 A CB -1.186 17.754 19.000 -0.101 0.000 0.958 4 A HN 0.305 8.415 8.150 -0.066 0.000 0.535 5 P HA -0.191 4.198 4.420 -0.052 0.000 0.271 5 P C -1.204 176.069 177.300 -0.044 0.000 1.228 5 P CA -0.059 62.993 63.100 -0.080 0.000 0.797 5 P CB 0.857 32.533 31.700 -0.041 0.000 0.914 6 A N 0.591 123.409 122.820 -0.003 0.000 2.354 6 A HA -0.033 4.290 4.320 0.005 0.000 0.269 6 A C 0.021 177.631 177.584 0.043 0.000 1.109 6 A CA -0.418 51.627 52.037 0.013 0.000 0.800 6 A CB 0.353 19.358 19.000 0.008 0.000 1.045 6 A HN -0.022 8.128 8.150 0.000 0.000 0.489 7 D N 1.160 121.583 120.400 0.037 0.000 2.351 7 D HA -0.311 4.366 4.640 0.061 0.000 0.232 7 D C 1.267 177.593 176.300 0.043 0.000 1.275 7 D CA 0.846 54.868 54.000 0.036 0.000 0.882 7 D CB 0.277 41.076 40.800 -0.002 0.000 1.221 7 D HN -0.151 8.232 8.370 0.021 0.000 0.485 8 G N -2.936 105.889 108.800 0.042 0.000 2.147 8 G HA2 -0.343 3.644 3.960 0.043 0.000 0.128 8 G HA3 -0.343 3.638 3.960 0.035 0.000 0.128 8 G C -0.974 173.970 174.900 0.074 0.000 1.026 8 G CA -0.373 44.756 45.100 0.047 0.000 0.693 8 G HN 0.384 8.691 8.290 0.027 0.000 0.499 9 L N -0.222 121.065 121.223 0.106 0.000 2.296 9 L HA 0.440 4.854 4.340 0.123 0.000 0.286 9 L C -2.223 174.734 176.870 0.145 0.000 1.023 9 L CA -0.899 54.032 54.840 0.151 0.000 0.812 9 L CB 1.441 43.651 42.059 0.251 0.000 1.223 9 L HN -0.543 7.744 8.230 0.094 0.000 0.421 10 K N 4.620 125.085 120.400 0.107 0.000 2.464 10 K HA 0.319 4.698 4.320 0.097 0.000 0.253 10 K C -1.776 174.861 176.600 0.063 0.000 0.933 10 K CA -1.493 54.843 56.287 0.082 0.000 0.801 10 K CB 2.581 35.115 32.500 0.058 0.000 1.271 10 K HN 0.085 8.392 8.250 0.095 0.000 0.430 11 M N 3.552 123.174 119.600 0.036 0.000 2.101 11 M HA 0.261 4.772 4.480 0.051 0.000 0.340 11 M C -1.205 175.117 176.300 0.037 0.000 1.057 11 M CA 0.079 55.397 55.300 0.030 0.000 0.984 11 M CB 1.824 34.414 32.600 -0.016 0.000 1.560 11 M HN 1.001 9.196 8.290 0.022 0.109 0.435 12 E N 3.329 123.566 120.200 0.062 0.000 4.090 12 E HA 0.342 4.733 4.350 0.069 0.000 0.235 12 E C -1.122 175.530 176.600 0.087 0.000 1.187 12 E CA -0.272 56.170 56.400 0.069 0.000 1.308 12 E CB -0.293 29.441 29.700 0.056 0.000 1.222 12 E HN 0.672 9.074 8.360 0.070 0.000 0.414 13 A N 2.253 125.148 122.820 0.124 0.000 1.935 13 A HA 0.128 4.505 4.320 0.095 0.000 0.214 13 A C 0.440 178.104 177.584 0.133 0.000 1.178 13 A CA 1.221 53.338 52.037 0.133 0.000 0.640 13 A CB 0.010 19.119 19.000 0.181 0.000 0.825 13 A HN 0.214 8.454 8.150 0.149 0.000 0.447 14 T N -1.081 113.569 114.554 0.159 0.000 2.973 14 T HA -0.024 4.399 4.350 0.122 0.000 0.308 14 T C 0.258 175.014 174.700 0.094 0.000 1.177 14 T CA -0.736 61.444 62.100 0.134 0.000 0.938 14 T CB 1.040 70.005 68.868 0.163 0.000 1.791 14 T HN -0.612 7.733 8.240 0.174 0.000 0.581 15 K N -1.219 119.227 120.400 0.078 0.000 2.520 15 K HA 0.044 4.398 4.320 0.056 0.000 0.205 15 K C -0.704 175.943 176.600 0.077 0.000 1.035 15 K CA 0.033 56.355 56.287 0.059 0.000 1.188 15 K CB -0.258 32.261 32.500 0.032 0.000 0.894 15 K HN 0.105 8.399 8.250 0.074 0.000 0.497 16 Q N -1.409 118.458 119.800 0.112 0.000 2.483 16 Q HA 0.348 4.778 4.340 0.151 0.000 0.245 16 Q C -2.883 173.191 176.000 0.123 0.000 0.902 16 Q CA -2.893 53.010 55.803 0.167 0.000 0.767 16 Q CB 0.320 29.241 28.738 0.304 0.000 1.341 16 Q HN -0.619 7.612 8.270 0.111 0.106 0.453 17 P HA 0.246 4.875 4.420 0.044 -0.182 0.286 17 P C -1.750 175.549 177.300 -0.001 0.000 1.269 17 P CA -0.843 62.283 63.100 0.045 0.000 0.787 17 P CB 0.750 32.477 31.700 0.046 0.000 0.920 18 V N 4.652 124.546 119.914 -0.033 0.000 2.524 18 V HA 0.241 4.311 4.120 -0.084 0.000 0.297 18 V C -0.912 175.167 176.094 -0.025 0.000 1.035 18 V CA -1.316 60.934 62.300 -0.084 0.000 0.867 18 V CB 2.850 34.554 31.823 -0.198 0.000 1.004 18 V HN 1.135 9.182 8.190 -0.016 0.134 0.426 19 V N 7.649 127.566 119.914 0.006 0.000 2.834 19 V HA -0.019 4.141 4.120 0.067 0.000 0.301 19 V C -1.628 174.530 176.094 0.106 0.000 1.066 19 V CA -0.497 61.834 62.300 0.051 0.000 1.052 19 V CB 1.179 33.023 31.823 0.036 0.000 1.021 19 V HN 0.461 8.648 8.190 -0.005 0.000 0.480 20 F N 6.948 126.852 119.950 -0.076 0.000 2.689 20 F HA 0.298 4.786 4.527 -0.066 0.000 0.332 20 F C -2.958 172.794 175.800 -0.080 0.000 1.209 20 F CA -0.891 57.039 58.000 -0.115 0.000 1.028 20 F CB 3.083 41.934 39.000 -0.249 0.000 1.291 20 F HN 0.315 8.717 8.300 0.170 0.000 0.500 21 N N 7.458 125.788 118.700 -0.618 0.000 2.419 21 N HA 0.308 4.795 4.740 -0.421 0.000 0.277 21 N C 0.138 175.190 175.510 -0.764 0.000 1.006 21 N CA -1.128 51.600 53.050 -0.537 0.000 0.923 21 N CB 1.483 39.852 38.487 -0.197 0.000 1.140 21 N HN 0.105 8.281 8.380 -0.339 0.000 0.488 22 H N 4.682 123.360 119.070 -0.654 0.000 2.460 22 H HA -0.293 3.994 4.556 -0.448 0.000 0.297 22 H C 1.979 177.224 175.328 -0.140 0.000 1.103 22 H CA 4.237 60.079 56.048 -0.345 0.000 1.292 22 H CB -0.060 29.660 29.762 -0.070 0.000 1.376 22 H HN 0.858 8.957 8.280 -0.302 0.000 0.531 23 S N -0.816 114.863 115.700 -0.036 0.000 2.370 23 S HA -0.296 4.177 4.470 0.006 0.000 0.226 23 S C 1.877 176.440 174.600 -0.063 0.000 1.033 23 S CA 3.354 61.537 58.200 -0.028 0.000 1.011 23 S CB -0.184 62.993 63.200 -0.037 0.000 0.852 23 S HN -0.301 8.088 8.310 -0.067 -0.119 0.457 24 T N -1.615 112.876 114.554 -0.106 0.000 3.160 24 T HA -0.041 4.194 4.350 -0.192 0.000 0.257 24 T C 0.063 174.499 174.700 -0.441 0.000 1.147 24 T CA 1.716 63.689 62.100 -0.211 0.000 1.064 24 T CB 0.120 68.890 68.868 -0.163 0.000 0.949 24 T HN -0.175 7.895 8.240 -0.119 0.098 0.526 25 H N 0.109 119.129 119.070 -0.083 0.000 2.901 25 H HA 0.292 4.870 4.556 0.036 0.000 0.227 25 H C -1.493 173.877 175.328 0.071 0.000 1.390 25 H CA -0.472 55.586 56.048 0.017 0.000 1.120 25 H CB 0.997 30.820 29.762 0.102 0.000 2.131 25 H HN -0.354 7.758 8.280 -0.001 0.167 0.549 26 K N -0.166 120.296 120.400 0.104 0.000 2.373 26 K HA 0.090 4.514 4.320 0.173 0.000 0.202 26 K C -0.451 176.198 176.600 0.080 0.000 1.025 26 K CA 0.629 56.983 56.287 0.112 0.000 1.115 26 K CB 0.404 32.948 32.500 0.073 0.000 0.858 26 K HN -0.768 7.499 8.250 0.028 0.000 0.525 27 S N -0.402 115.336 115.700 0.063 0.000 2.624 27 S HA 0.168 4.665 4.470 0.045 0.000 0.246 27 S C -1.346 173.290 174.600 0.061 0.000 1.072 27 S CA 0.142 58.369 58.200 0.044 0.000 1.045 27 S CB -0.346 62.860 63.200 0.010 0.000 0.851 27 S HN 0.023 8.307 8.310 0.058 0.061 0.480 28 V N 0.629 120.601 119.914 0.097 0.000 2.760 28 V HA 0.152 4.317 4.120 0.075 0.000 0.309 28 V C -1.196 174.963 176.094 0.108 0.000 1.077 28 V CA -1.516 60.843 62.300 0.099 0.000 0.910 28 V CB 3.232 35.130 31.823 0.125 0.000 1.008 28 V HN -0.650 7.547 8.190 0.122 0.067 0.424 29 K N 5.430 125.881 120.400 0.085 0.000 2.491 29 K HA -0.133 4.244 4.320 0.095 0.000 0.279 29 K C 1.124 177.786 176.600 0.104 0.000 1.026 29 K CA 0.575 56.914 56.287 0.088 0.000 1.070 29 K CB 0.637 33.177 32.500 0.066 0.000 0.887 29 K HN 0.211 8.503 8.250 0.070 0.000 0.481 30 C N 3.725 123.117 119.300 0.154 0.000 2.410 30 C HA -0.206 4.399 4.460 0.241 0.000 0.281 30 C C 1.927 176.984 174.990 0.112 0.000 1.318 30 C CA 1.526 60.675 59.018 0.219 0.000 1.776 30 C CB -1.126 26.832 27.740 0.363 0.000 1.942 30 C HN 0.728 9.053 8.230 0.158 0.000 0.508 31 G N -2.730 106.121 108.800 0.085 0.000 2.776 31 G HA2 -0.153 3.830 3.960 0.038 0.000 0.209 31 G HA3 -0.153 4.051 3.960 0.013 -0.236 0.209 31 G C 0.615 175.487 174.900 -0.047 0.000 1.145 31 G CA 1.153 46.266 45.100 0.021 0.000 0.791 31 G HN 0.340 8.660 8.290 0.100 0.030 0.530 32 D N 0.200 120.580 120.400 -0.033 0.000 2.183 32 D HA 0.085 4.708 4.640 -0.029 0.000 0.205 32 D C 0.063 176.282 176.300 -0.136 0.000 0.962 32 D CA 2.479 56.450 54.000 -0.048 0.000 0.849 32 D CB 0.837 41.635 40.800 -0.003 0.000 0.978 32 D HN 0.404 8.561 8.370 0.006 0.217 0.488 33 C N -4.017 115.144 119.300 -0.231 0.000 2.487 33 C HA 0.052 4.302 4.460 -0.351 0.000 0.311 33 C C 0.536 175.170 174.990 -0.593 0.000 1.367 33 C CA 0.440 59.191 59.018 -0.444 0.000 1.865 33 C CB 1.635 29.012 27.740 -0.606 0.000 2.277 33 C HN -0.668 7.454 8.230 -0.179 0.000 0.521 34 H N 1.432 120.254 119.070 -0.413 0.000 2.726 34 H HA 0.314 4.498 4.556 -0.621 0.000 0.244 34 H C -0.645 174.439 175.328 -0.407 0.000 1.669 34 H CA -1.410 54.273 56.048 -0.608 0.000 1.293 34 H CB -2.161 26.827 29.762 -1.290 0.000 1.640 34 H HN 0.314 8.276 8.280 -0.365 0.099 0.553 35 H N 3.776 122.653 119.070 -0.322 0.000 2.679 35 H HA 0.235 4.542 4.556 -0.415 0.000 0.369 35 H C -1.303 173.886 175.328 -0.231 0.000 1.178 35 H CA -2.706 53.058 56.048 -0.473 0.000 1.419 35 H CB -0.483 28.579 29.762 -1.165 0.000 1.458 35 H HN -0.409 7.494 8.280 -0.570 0.035 0.605 36 P HA 0.000 4.480 4.420 0.099 0.000 0.282 36 P C -1.462 175.975 177.300 0.228 0.000 1.274 36 P CA -0.225 62.947 63.100 0.119 0.000 0.770 36 P CB -0.069 31.685 31.700 0.089 0.000 0.867 37 V N 3.513 123.540 119.914 0.189 0.000 2.667 37 V HA 0.142 4.413 4.120 0.252 0.000 0.308 37 V C -0.161 176.005 176.094 0.120 0.000 1.048 37 V CA -2.357 60.064 62.300 0.201 0.000 0.928 37 V CB 2.156 34.098 31.823 0.199 0.000 1.004 37 V HN -0.456 7.810 8.190 0.127 0.000 0.444 38 N N 3.920 122.683 118.700 0.105 0.000 2.686 38 N HA -0.332 4.447 4.740 0.065 0.000 0.249 38 N C -0.327 175.221 175.510 0.064 0.000 1.082 38 N CA 0.494 53.587 53.050 0.070 0.000 0.725 38 N CB -1.099 37.420 38.487 0.053 0.000 1.009 38 N HN 0.573 9.024 8.380 0.118 0.000 0.545 39 G N -5.514 103.332 108.800 0.077 0.000 2.370 39 G HA2 -0.402 3.591 3.960 0.054 0.000 0.295 39 G HA3 -0.402 3.602 3.960 0.073 0.000 0.295 39 G C -1.531 173.403 174.900 0.057 0.000 1.045 39 G CA 0.078 45.217 45.100 0.065 0.000 1.199 39 G HN 0.153 8.474 8.290 0.097 0.028 0.513 40 K N -0.055 120.386 120.400 0.067 0.000 2.372 40 K HA -0.070 4.279 4.320 0.049 0.000 0.354 40 K C -1.390 175.256 176.600 0.076 0.000 1.394 40 K CA -1.075 55.247 56.287 0.057 0.000 1.138 40 K CB 1.714 34.239 32.500 0.042 0.000 1.399 40 K HN -0.551 7.749 8.250 0.084 0.000 0.480 41 E N 5.742 125.995 120.200 0.089 0.000 3.131 41 E HA -0.338 4.091 4.350 0.132 0.000 0.258 41 E C -1.433 175.278 176.600 0.185 0.000 0.901 41 E CA 2.033 58.523 56.400 0.151 0.000 0.964 41 E CB 0.206 30.022 29.700 0.194 0.000 0.903 41 E HN 0.339 8.743 8.360 0.074 0.000 0.537 42 D N 4.198 124.693 120.400 0.158 0.000 2.217 42 D HA 0.183 4.913 4.640 0.150 0.000 0.243 42 D C -1.170 175.241 176.300 0.186 0.000 1.054 42 D CA -0.762 53.317 54.000 0.131 0.000 0.838 42 D CB 1.774 42.571 40.800 -0.006 0.000 1.162 42 D HN -0.280 8.131 8.370 0.068 0.000 0.472 43 Y N 1.142 121.409 120.300 -0.055 0.000 2.719 43 Y HA 0.217 4.804 4.550 0.062 0.000 0.251 43 Y C -1.131 174.769 175.900 -0.000 0.000 1.159 43 Y CA -0.791 57.254 58.100 -0.091 0.000 1.166 43 Y CB 1.407 39.686 38.460 -0.302 0.000 1.219 43 Y HN 0.231 8.658 8.280 0.245 0.000 0.551 44 R N -0.483 120.087 120.500 0.118 0.000 2.608 44 R HA 0.170 4.564 4.340 0.090 0.000 0.255 44 R C -0.803 175.534 176.300 0.063 0.000 1.086 44 R CA -1.392 54.756 56.100 0.080 0.000 1.125 44 R CB 1.562 31.892 30.300 0.051 0.000 1.193 44 R HN -0.565 8.104 8.270 0.092 -0.343 0.553 45 K N -0.711 119.720 120.400 0.050 0.000 2.578 45 K HA -0.248 4.103 4.320 0.051 0.000 0.279 45 K C 1.021 177.644 176.600 0.039 0.000 0.983 45 K CA 0.965 57.276 56.287 0.040 0.000 1.078 45 K CB 0.065 32.577 32.500 0.021 0.000 0.852 45 K HN 0.178 8.456 8.250 0.047 0.000 0.490 46 C N 0.476 119.814 119.300 0.063 0.000 2.432 46 C HA -0.196 4.317 4.460 0.088 0.000 0.277 46 C C 2.075 177.148 174.990 0.139 0.000 1.249 46 C CA 3.128 62.224 59.018 0.130 0.000 1.725 46 C CB -0.778 27.073 27.740 0.186 0.000 2.028 46 C HN 0.850 9.122 8.230 0.069 0.000 0.477 47 G N -4.069 104.661 108.800 -0.117 0.000 2.662 47 G HA2 -0.150 3.311 3.960 -0.831 0.000 0.215 47 G HA3 -0.150 3.710 3.960 -0.504 -0.202 0.215 47 G C -1.924 172.871 174.900 -0.175 0.000 1.310 47 G CA 0.704 45.527 45.100 -0.461 0.000 0.849 47 G HN -0.025 8.224 8.290 -0.068 0.000 0.568 48 T N -1.911 112.557 114.554 -0.144 0.000 0.541 48 T HA -0.360 3.954 4.350 -0.060 0.000 0.774 48 T C -0.937 173.718 174.700 -0.074 0.000 0.992 48 T CA 0.327 62.383 62.100 -0.073 0.000 4.077 48 T CB 0.008 68.858 68.868 -0.031 0.000 2.303 48 T HN -0.678 7.465 8.240 -0.161 0.000 0.398 49 A N 1.430 124.223 122.820 -0.046 0.000 2.309 49 A HA 0.015 4.307 4.320 -0.048 0.000 0.290 49 A C 0.419 177.984 177.584 -0.033 0.000 1.206 49 A CA 0.301 52.315 52.037 -0.039 0.000 0.850 49 A CB -0.519 18.465 19.000 -0.026 0.000 1.118 49 A HN 0.265 8.395 8.150 -0.034 0.000 0.523 50 G N 3.343 112.120 108.800 -0.038 0.000 2.316 50 G HA2 -0.217 3.727 3.960 -0.026 0.000 0.203 50 G HA3 -0.217 3.725 3.960 -0.029 0.000 0.203 50 G C -0.286 174.581 174.900 -0.056 0.000 0.999 50 G CA -0.302 44.777 45.100 -0.035 0.000 0.649 50 G HN 0.599 8.864 8.290 -0.042 0.000 0.489 51 C N -0.191 119.064 119.300 -0.075 0.000 2.496 51 C HA 0.440 4.796 4.460 -0.173 0.000 0.148 51 C C 0.187 175.083 174.990 -0.157 0.000 2.859 51 C CA -1.456 57.472 59.018 -0.149 0.000 1.950 51 C CB 1.531 29.204 27.740 -0.110 0.000 2.862 51 C HN -0.594 7.537 8.230 -0.063 0.061 0.345 52 H N 2.307 121.387 119.070 0.018 0.000 3.524 52 H HA -0.063 4.707 4.556 0.081 -0.166 0.242 52 H C 0.195 175.444 175.328 -0.131 0.000 1.328 52 H CA 0.692 56.756 56.048 0.027 0.000 1.534 52 H CB -2.040 27.823 29.762 0.168 0.000 1.689 52 H HN 0.315 8.496 8.280 -0.164 0.000 0.537 53 D N 0.578 120.980 120.400 0.003 0.000 2.392 53 D HA -0.041 4.516 4.640 -0.138 0.000 0.206 53 D C 0.235 176.549 176.300 0.023 0.000 1.046 53 D CA -0.076 53.896 54.000 -0.046 0.000 0.865 53 D CB 0.157 40.937 40.800 -0.033 0.000 0.969 53 D HN -0.220 8.158 8.370 0.024 0.007 0.509 54 S N 0.347 116.103 115.700 0.094 0.000 2.515 54 S HA -0.162 4.355 4.470 0.078 0.000 0.285 54 S C -0.555 174.159 174.600 0.190 0.000 1.265 54 S CA 1.138 59.411 58.200 0.122 0.000 1.079 54 S CB 0.140 63.419 63.200 0.131 0.000 0.877 54 S HN -0.753 7.626 8.310 0.114 0.000 0.493 55 M N 7.168 126.852 119.600 0.140 0.000 3.053 55 M HA 0.164 4.790 4.480 0.243 0.000 0.293 55 M C -1.229 175.119 176.300 0.080 0.000 1.470 55 M CA -0.478 54.922 55.300 0.166 0.000 0.582 55 M CB 0.951 33.654 32.600 0.172 0.000 1.435 55 M HN 0.258 8.603 8.290 0.090 0.000 0.451 56 D N 1.914 122.346 120.400 0.052 0.000 2.533 56 D HA 0.272 4.905 4.640 -0.011 0.000 0.247 56 D C -1.217 175.047 176.300 -0.059 0.000 1.056 56 D CA -1.418 52.580 54.000 -0.004 0.000 1.054 56 D CB 3.159 43.959 40.800 0.001 0.000 1.400 56 D HN -0.002 8.416 8.370 0.079 0.000 0.533 57 K N 1.536 121.881 120.400 -0.091 0.000 2.385 57 K HA 0.112 4.297 4.320 -0.224 0.000 0.229 57 K C -0.694 175.849 176.600 -0.095 0.000 1.089 57 K CA -0.196 56.000 56.287 -0.152 0.000 1.060 57 K CB -1.151 31.242 32.500 -0.179 0.000 1.698 57 K HN 0.401 8.609 8.250 -0.070 0.000 0.469 58 K N -0.261 120.101 120.400 -0.064 0.000 3.031 58 K HA -0.085 4.213 4.320 -0.036 0.000 0.290 58 K C -1.436 175.155 176.600 -0.016 0.000 3.020 58 K CA 0.679 56.944 56.287 -0.036 0.000 1.588 58 K CB 0.734 33.214 32.500 -0.034 0.000 3.223 58 K HN 0.000 8.218 8.250 -0.054 0.000 0.272 59 D N 3.219 123.611 120.400 -0.014 0.000 2.658 59 D HA -0.182 4.445 4.640 -0.022 0.000 0.230 59 D C -0.143 176.147 176.300 -0.015 0.000 1.118 59 D CA 1.529 55.521 54.000 -0.013 0.000 0.848 59 D CB 0.617 41.415 40.800 -0.003 0.000 1.160 59 D HN 0.013 8.374 8.370 -0.015 0.000 0.497 60 K N 5.253 125.614 120.400 -0.065 0.000 2.660 60 K HA 0.177 4.429 4.320 -0.113 0.000 0.262 60 K C -0.250 176.202 176.600 -0.247 0.000 0.981 60 K CA -0.921 55.260 56.287 -0.177 0.000 1.532 60 K CB 1.570 33.941 32.500 -0.215 0.000 2.490 60 K HN -0.136 8.074 8.250 -0.066 0.000 0.886 61 S N -3.112 112.315 115.700 -0.455 0.000 3.900 61 S HA -0.186 4.144 4.470 -0.235 0.000 0.700 61 S C 1.022 175.505 174.600 -0.195 0.000 1.109 61 S CA -0.213 57.824 58.200 -0.271 0.000 1.200 61 S CB 0.575 63.718 63.200 -0.095 0.000 0.475 61 S HN 0.017 7.950 8.310 -0.627 0.000 0.721 62 A N 1.100 123.950 122.820 0.049 0.000 1.972 62 A HA -0.159 4.440 4.320 0.464 0.000 0.219 62 A C 1.384 179.198 177.584 0.383 0.000 1.169 62 A CA 2.844 55.047 52.037 0.275 0.000 0.635 62 A CB 0.193 19.290 19.000 0.161 0.000 0.810 62 A HN 0.454 8.614 8.150 0.015 0.000 0.446 63 K N -2.672 117.844 120.400 0.194 0.000 2.209 63 K HA -0.273 4.123 4.320 0.127 0.000 0.204 63 K C 0.987 177.787 176.600 0.332 0.000 1.048 63 K CA 1.782 58.183 56.287 0.190 0.000 0.940 63 K CB -0.365 32.177 32.500 0.069 0.000 0.729 63 K HN -0.108 8.182 8.250 0.091 0.014 0.451 64 G N -1.336 107.632 108.800 0.280 0.000 2.195 64 G HA2 -0.185 3.983 3.960 0.266 0.000 0.264 64 G HA3 -0.185 3.926 3.960 0.252 0.000 0.264 64 G C -0.392 174.762 174.900 0.424 0.000 1.148 64 G CA 0.140 45.425 45.100 0.308 0.000 1.023 64 G HN -0.592 7.656 8.290 0.173 0.146 0.429 65 Y N 8.047 128.480 120.300 0.222 0.000 2.163 65 Y HA -0.342 4.269 4.550 0.100 0.000 0.288 65 Y C 1.373 177.365 175.900 0.153 0.000 1.136 65 Y CA 2.050 60.245 58.100 0.157 0.000 1.147 65 Y CB 0.549 39.102 38.460 0.155 0.000 0.987 65 Y HN 0.457 8.891 8.280 0.440 0.110 0.509 66 Y N -2.040 118.303 120.300 0.072 0.000 2.578 66 Y HA -0.203 4.356 4.550 0.015 0.000 0.297 66 Y C 0.204 176.183 175.900 0.131 0.000 1.176 66 Y CA 0.647 58.753 58.100 0.010 0.000 1.315 66 Y CB -0.460 37.917 38.460 -0.137 0.000 1.031 66 Y HN 0.165 8.692 8.280 0.412 0.000 0.524 67 H N -0.953 118.158 119.070 0.069 0.000 2.592 67 H HA 0.007 4.524 4.556 -0.066 0.000 0.265 67 H C 0.272 175.561 175.328 -0.064 0.000 0.955 67 H CA 1.007 57.060 56.048 0.008 0.000 1.175 67 H CB 0.788 30.611 29.762 0.101 0.000 1.433 67 H HN -0.730 7.612 8.280 0.333 0.138 0.537 68 V N -5.013 114.796 119.914 -0.175 0.000 3.271 68 V HA 0.276 4.203 4.120 -0.321 0.000 0.327 68 V C -1.255 174.646 176.094 -0.321 0.000 1.389 68 V CA -0.824 61.306 62.300 -0.284 0.000 1.156 68 V CB -0.424 31.145 31.823 -0.423 0.000 1.103 68 V HN -0.694 7.301 8.190 -0.063 0.158 0.453 69 M N -5.939 113.445 119.600 -0.359 0.000 3.741 69 M HA 0.302 4.504 4.480 -0.463 0.000 0.507 69 M C -1.442 174.360 176.300 -0.830 0.000 1.722 69 M CA 0.128 55.118 55.300 -0.517 0.000 0.692 69 M CB -0.376 31.896 32.600 -0.547 0.000 1.492 69 M HN -0.795 7.237 8.290 -0.308 0.073 0.555 70 H N -2.371 116.384 119.070 -0.524 0.000 2.859 70 H HA 0.133 4.450 4.556 -0.398 0.000 0.125 70 H C -0.183 174.940 175.328 -0.341 0.000 1.201 70 H CA 1.264 57.003 56.048 -0.516 0.000 1.150 70 H CB 2.004 31.168 29.762 -0.997 0.000 0.781 70 H HN -0.723 7.325 8.280 -0.387 0.000 0.238 71 D N 0.082 120.360 120.400 -0.204 0.000 2.563 71 D HA -0.145 4.459 4.640 -0.059 0.000 0.229 71 D C 0.425 176.621 176.300 -0.173 0.000 1.159 71 D CA 2.043 55.949 54.000 -0.156 0.000 0.869 71 D CB 0.915 41.584 40.800 -0.218 0.000 1.203 71 D HN 0.092 8.310 8.370 -0.254 0.000 0.478 72 K N 0.639 120.981 120.400 -0.097 0.000 2.380 72 K HA -0.046 4.213 4.320 -0.102 0.000 0.198 72 K C 0.290 176.852 176.600 -0.063 0.000 1.070 72 K CA 0.975 57.215 56.287 -0.079 0.000 1.040 72 K CB 0.553 33.027 32.500 -0.043 0.000 0.903 72 K HN 0.158 8.376 8.250 -0.054 0.000 0.549 73 N N 3.559 122.230 118.700 -0.047 0.000 2.843 73 N HA 0.100 4.826 4.740 -0.024 0.000 0.284 73 N C -1.298 174.193 175.510 -0.032 0.000 1.274 73 N CA -0.027 53.010 53.050 -0.021 0.000 1.045 73 N CB -1.329 37.168 38.487 0.017 0.000 1.370 73 N HN 0.396 8.752 8.380 -0.040 0.000 0.525 74 T N -2.704 111.796 114.554 -0.092 0.000 2.940 74 T HA 0.213 4.523 4.350 -0.068 0.000 0.288 74 T C 0.115 174.718 174.700 -0.162 0.000 1.045 74 T CA -2.445 59.578 62.100 -0.127 0.000 1.018 74 T CB 2.500 71.229 68.868 -0.232 0.000 1.151 74 T HN -0.589 7.496 8.240 -0.098 0.096 0.529 75 K N 1.682 121.904 120.400 -0.296 0.000 2.057 75 K HA -0.132 4.017 4.320 -0.287 0.000 0.207 75 K C -0.610 175.753 176.600 -0.395 0.000 1.049 75 K CA 2.144 58.145 56.287 -0.477 0.000 0.931 75 K CB 0.171 32.177 32.500 -0.824 0.000 0.714 75 K HN 0.483 8.551 8.250 -0.303 0.000 0.440 76 F N -3.627 116.278 119.950 -0.076 0.000 2.523 76 F HA 0.232 4.731 4.527 -0.048 0.000 0.329 76 F C -0.071 175.678 175.800 -0.085 0.000 1.061 76 F CA -2.777 55.183 58.000 -0.068 0.000 0.967 76 F CB 1.791 40.753 39.000 -0.063 0.000 1.218 76 F HN -0.774 7.323 8.300 -0.337 0.001 0.480 77 K N 0.289 120.768 120.400 0.132 0.000 2.276 77 K HA 0.071 4.384 4.320 -0.011 0.000 0.259 77 K C -0.017 176.549 176.600 -0.056 0.000 1.001 77 K CA 0.845 57.140 56.287 0.013 0.000 0.927 77 K CB 0.188 32.694 32.500 0.010 0.000 0.969 77 K HN 0.485 8.835 8.250 0.168 0.000 0.490 78 S N -0.211 115.413 115.700 -0.126 0.000 3.012 78 S HA 0.221 4.554 4.470 -0.228 0.000 0.254 78 S C 0.697 175.130 174.600 -0.277 0.000 1.030 78 S CA -1.263 56.800 58.200 -0.228 0.000 1.053 78 S CB 2.006 65.039 63.200 -0.278 0.000 1.286 78 S HN 0.061 8.305 8.310 -0.110 0.000 0.633 79 C N -1.377 117.680 119.300 -0.404 0.000 2.464 79 C HA 0.266 4.463 4.460 -0.437 0.000 0.348 79 C C 1.639 176.282 174.990 -0.577 0.000 1.367 79 C CA 1.084 59.791 59.018 -0.519 0.000 2.012 79 C CB -0.010 27.359 27.740 -0.618 0.000 2.434 79 C HN 0.422 8.270 8.230 -0.464 0.104 0.536 80 V N 1.573 121.230 119.914 -0.428 0.000 2.649 80 V HA -0.172 3.802 4.120 -0.243 0.000 0.248 80 V C 2.046 178.087 176.094 -0.089 0.000 1.054 80 V CA 1.530 63.687 62.300 -0.238 0.000 1.073 80 V CB -0.728 30.995 31.823 -0.166 0.000 0.699 80 V HN -0.501 7.416 8.190 -0.456 0.000 0.463 81 G N -0.098 108.632 108.800 -0.116 0.000 2.604 81 G HA2 -0.342 3.576 3.960 -0.069 0.000 0.216 81 G HA3 -0.342 3.597 3.960 -0.034 0.000 0.216 81 G C 0.664 175.570 174.900 0.010 0.000 1.265 81 G CA 2.683 47.753 45.100 -0.051 0.000 0.804 81 G HN 0.462 8.641 8.290 -0.185 0.000 0.579 82 C N 2.156 121.468 119.300 0.019 0.000 2.375 82 C HA -0.369 4.123 4.460 0.054 0.000 0.274 82 C C 1.926 177.007 174.990 0.151 0.000 1.190 82 C CA 3.057 62.126 59.018 0.085 0.000 1.775 82 C CB -1.157 26.653 27.740 0.116 0.000 2.067 82 C HN 0.109 8.323 8.230 -0.027 0.000 0.463 83 H N -1.284 117.776 119.070 -0.016 0.000 2.387 83 H HA -0.345 4.211 4.556 -0.001 0.000 0.299 83 H C 2.110 177.433 175.328 -0.009 0.000 1.099 83 H CA 2.782 58.825 56.048 -0.009 0.000 1.315 83 H CB -0.128 29.626 29.762 -0.013 0.000 1.380 83 H HN -0.654 7.770 8.280 0.240 -0.000 0.513 84 V N 0.967 120.947 119.914 0.110 0.000 2.358 84 V HA -0.371 3.782 4.120 0.056 0.000 0.246 84 V C 1.368 177.483 176.094 0.035 0.000 1.047 84 V CA 3.684 66.017 62.300 0.056 0.000 1.035 84 V CB -0.290 31.553 31.823 0.034 0.000 0.658 84 V HN 0.289 8.297 8.190 0.099 0.241 0.452 85 E N -3.451 116.770 120.200 0.034 0.000 2.516 85 E HA -0.168 4.191 4.350 0.016 0.000 0.199 85 E C 0.803 177.411 176.600 0.013 0.000 1.069 85 E CA 1.403 57.816 56.400 0.021 0.000 0.876 85 E CB -0.138 29.575 29.700 0.020 0.000 0.843 85 E HN -0.038 8.266 8.360 0.043 0.082 0.530 86 V N -1.561 118.360 119.914 0.012 0.000 2.840 86 V HA -0.052 4.059 4.120 -0.015 0.000 0.234 86 V C 0.689 176.769 176.094 -0.023 0.000 1.159 86 V CA 1.053 63.343 62.300 -0.016 0.000 1.194 86 V CB 1.159 32.956 31.823 -0.043 0.000 0.971 86 V HN -0.779 7.286 8.190 0.028 0.141 0.494 87 A N 0.768 123.576 122.820 -0.021 0.000 3.029 87 A HA 0.128 4.430 4.320 -0.030 0.000 0.251 87 A C -0.352 177.233 177.584 0.001 0.000 1.749 87 A CA 0.296 52.322 52.037 -0.017 0.000 1.386 87 A CB -2.251 16.741 19.000 -0.013 0.000 1.043 87 A HN 0.684 8.694 8.150 -0.009 0.135 0.638 88 G N -3.141 105.659 108.800 -0.001 0.000 3.969 88 G HA2 0.110 4.074 3.960 0.006 0.000 0.291 88 G HA3 0.110 4.075 3.960 0.007 0.000 0.291 88 G C -0.861 174.039 174.900 -0.000 0.000 1.016 88 G CA 0.265 45.367 45.100 0.004 0.000 0.819 88 G HN -0.021 8.183 8.290 -0.007 0.081 0.493 89 A N -0.333 122.484 122.820 -0.005 0.000 2.070 89 A HA 0.172 4.490 4.320 -0.003 0.000 0.202 89 A C -0.798 176.784 177.584 -0.005 0.000 1.277 89 A CA 0.879 52.912 52.037 -0.006 0.000 0.872 89 A CB 0.819 19.813 19.000 -0.010 0.000 0.933 89 A HN -0.190 7.955 8.150 -0.008 0.000 0.475 90 D N -1.520 118.876 120.400 -0.005 0.000 2.527 90 D HA 0.104 4.742 4.640 -0.003 0.000 0.233 90 D C -1.038 175.262 176.300 0.000 0.000 1.063 90 D CA -1.069 52.928 54.000 -0.004 0.000 0.880 90 D CB 2.411 43.206 40.800 -0.007 0.000 1.457 90 D HN -0.676 7.690 8.370 -0.007 0.000 0.475 91 A N 0.543 123.364 122.820 0.002 0.000 2.532 91 A HA 0.221 4.546 4.320 0.008 0.000 0.273 91 A C -1.020 176.568 177.584 0.007 0.000 1.342 91 A CA 0.266 52.306 52.037 0.006 0.000 0.929 91 A CB 0.052 19.055 19.000 0.006 0.000 1.051 91 A HN 0.198 8.349 8.150 0.001 0.000 0.521 92 A N -0.825 121.997 122.820 0.004 0.000 2.042 92 A HA 0.284 4.608 4.320 0.007 0.000 0.207 92 A C 1.430 179.017 177.584 0.006 0.000 1.598 92 A CA 0.795 52.835 52.037 0.004 0.000 0.818 92 A CB 0.273 19.273 19.000 0.000 0.000 1.169 92 A HN -0.414 7.643 8.150 0.001 0.094 0.548 93 K N 0.177 120.576 120.400 -0.001 0.000 2.280 93 K HA -0.234 4.262 4.320 -0.002 -0.176 0.202 93 K C 1.862 178.466 176.600 0.008 0.000 1.047 93 K CA 2.693 58.977 56.287 -0.004 0.000 0.942 93 K CB -0.328 32.158 32.500 -0.022 0.000 0.739 93 K HN 0.237 8.484 8.250 -0.005 0.000 0.457 94 K N -2.992 117.415 120.400 0.012 0.000 2.360 94 K HA -0.257 4.080 4.320 0.029 0.000 0.201 94 K C 1.151 177.774 176.600 0.038 0.000 1.046 94 K CA 2.100 58.402 56.287 0.025 0.000 0.940 94 K CB -0.706 31.806 32.500 0.021 0.000 0.748 94 K HN -0.362 7.933 8.250 0.008 -0.040 0.465 95 K N -3.818 116.602 120.400 0.032 0.000 2.437 95 K HA 0.101 4.450 4.320 0.047 0.000 0.205 95 K C 0.129 176.757 176.600 0.046 0.000 1.026 95 K CA -0.672 55.638 56.287 0.039 0.000 1.153 95 K CB 0.056 32.574 32.500 0.030 0.000 0.863 95 K HN -0.374 7.709 8.250 0.023 0.181 0.502 96 D N 0.210 120.638 120.400 0.046 0.000 2.526 96 D HA 0.217 4.890 4.640 0.055 0.000 0.293 96 D C 0.961 177.306 176.300 0.076 0.000 1.081 96 D CA 2.039 56.068 54.000 0.049 0.000 0.924 96 D CB 1.643 42.457 40.800 0.023 0.000 1.498 96 D HN 0.379 8.578 8.370 0.041 0.196 0.497 97 L N -2.375 118.891 121.223 0.072 0.000 2.102 97 L HA 0.000 4.455 4.340 0.191 0.000 0.202 97 L C 1.662 178.676 176.870 0.240 0.000 1.076 97 L CA 3.451 58.380 54.840 0.149 0.000 0.761 97 L CB 0.381 42.432 42.059 -0.013 0.000 0.921 97 L HN 0.536 8.684 8.230 0.042 0.108 0.444 98 T N -6.990 107.648 114.554 0.141 0.000 3.054 98 T HA -0.020 4.405 4.350 0.124 0.000 0.255 98 T C 0.422 175.189 174.700 0.112 0.000 1.035 98 T CA -1.125 61.047 62.100 0.120 0.000 0.941 98 T CB 0.287 69.210 68.868 0.092 0.000 1.026 98 T HN -0.766 7.534 8.240 0.099 0.000 0.533 99 G N 0.683 109.547 108.800 0.106 0.000 2.559 99 G HA2 -0.173 3.938 3.960 0.087 0.000 0.235 99 G HA3 -0.173 3.834 3.960 0.078 0.000 0.235 99 G C -0.250 174.730 174.900 0.133 0.000 1.266 99 G CA -0.495 44.663 45.100 0.097 0.000 0.847 99 G HN -0.479 7.848 8.290 0.103 0.025 0.583 100 C N -1.142 118.218 119.300 0.101 0.000 2.513 100 C HA -0.050 4.497 4.460 0.144 0.000 0.292 100 C C 0.051 175.091 174.990 0.083 0.000 1.359 100 C CA 0.280 59.351 59.018 0.088 0.000 1.778 100 C CB 0.349 28.105 27.740 0.026 0.000 2.180 100 C HN 0.104 8.378 8.230 0.073 0.000 0.509 101 K N -0.011 120.428 120.400 0.065 0.000 2.292 101 K HA 0.097 4.580 4.320 0.078 -0.116 0.257 101 K C -0.021 176.618 176.600 0.064 0.000 0.940 101 K CA -0.758 55.565 56.287 0.060 0.000 0.811 101 K CB 0.828 33.346 32.500 0.030 0.000 1.120 101 K HN -0.573 7.710 8.250 0.055 0.000 0.428 102 K N 2.436 122.878 120.400 0.070 0.000 3.573 102 K HA -0.351 4.000 4.320 0.052 0.000 0.280 102 K C -1.032 175.606 176.600 0.064 0.000 1.257 102 K CA 1.528 57.849 56.287 0.057 0.000 0.990 102 K CB -0.471 32.053 32.500 0.041 0.000 1.297 102 K HN 0.252 8.550 8.250 0.080 0.000 0.488 103 S N -2.118 113.635 115.700 0.089 0.000 2.584 103 S HA -0.174 4.393 4.470 0.074 -0.053 0.270 103 S C 0.865 175.509 174.600 0.073 0.000 1.346 103 S CA 0.462 58.717 58.200 0.091 0.000 1.018 103 S CB 0.451 63.728 63.200 0.130 0.000 0.899 103 S HN -0.356 7.929 8.310 0.109 0.090 0.542 104 K N 3.237 123.675 120.400 0.063 0.000 2.057 104 K HA -0.178 4.166 4.320 0.039 0.000 0.207 104 K C 2.035 178.645 176.600 0.017 0.000 1.049 104 K CA 2.786 59.100 56.287 0.046 0.000 0.931 104 K CB -0.034 32.502 32.500 0.060 0.000 0.714 104 K HN -0.151 8.142 8.250 0.072 0.000 0.440 105 C N -3.306 115.984 119.300 -0.015 0.000 2.496 105 C HA -0.157 4.221 4.460 -0.137 0.000 0.281 105 C C 0.662 175.514 174.990 -0.230 0.000 1.250 105 C CA 1.615 60.530 59.018 -0.172 0.000 1.717 105 C CB -0.278 27.287 27.740 -0.292 0.000 2.082 105 C HN -0.656 7.589 8.230 0.025 0.000 0.472 106 H N 0.160 119.258 119.070 0.047 0.000 2.483 106 H HA 0.258 4.840 4.556 0.044 0.000 0.224 106 H C -1.505 173.847 175.328 0.040 0.000 1.690 106 H CA -0.881 55.196 56.048 0.047 0.000 1.217 106 H CB -2.070 27.728 29.762 0.060 0.000 1.619 106 H HN 0.027 8.334 8.280 0.045 0.000 0.528 107 E N 0.000 120.259 120.200 0.099 0.000 2.725 107 E HA 0.000 4.382 4.350 0.080 0.016 0.291 107 E CA 0.000 56.444 56.400 0.073 0.000 0.976 107 E CB 0.000 29.729 29.700 0.048 0.000 0.812 107 E HN 0.000 8.347 8.360 0.058 0.048 0.440