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 1ily_1_A DATA FIRST_RESID 22 DATA SEQUENCE RLRLSVFRSL KHIYAQIIDD EKGVTLVSAS SLALKLKGNK TEVARQVGRA DATA SEQUENCE LAEKALALGI KQVAFDRGPY KYHGRVKALA EGAREGGLEF 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 22 R HA 0.000 4.361 4.340 0.035 0.000 0.208 22 R C 0.000 176.314 176.300 0.023 0.000 0.893 22 R CA 0.000 56.115 56.100 0.026 0.000 0.921 22 R CB 0.000 30.311 30.300 0.019 0.000 0.687 23 L N 1.085 122.321 121.223 0.022 0.000 2.706 23 L HA -0.210 4.286 4.340 -0.000 -0.157 0.282 23 L C -0.127 176.749 176.870 0.010 0.000 1.219 23 L CA 1.261 56.107 54.840 0.011 0.000 0.935 23 L CB -1.095 40.971 42.059 0.013 0.000 1.204 23 L HN -0.154 8.090 8.230 0.025 0.000 0.491 24 R N 5.119 125.610 120.500 -0.015 0.000 2.254 24 R HA 0.142 4.682 4.340 0.001 -0.199 0.318 24 R C -2.116 174.135 176.300 -0.081 0.000 1.031 24 R CA -0.712 55.369 56.100 -0.031 0.000 0.905 24 R CB 1.317 31.590 30.300 -0.046 0.000 1.050 24 R HN 0.183 8.508 8.270 -0.022 -0.068 0.456 25 L N 6.517 127.678 121.223 -0.104 0.000 2.350 25 L HA 0.414 4.767 4.340 -0.183 -0.122 0.275 25 L C -1.627 175.034 176.870 -0.349 0.000 1.099 25 L CA -0.423 54.291 54.840 -0.209 0.000 0.808 25 L CB 2.479 44.358 42.059 -0.300 0.000 1.149 25 L HN 0.174 8.328 8.230 -0.036 0.054 0.442 26 S N 5.653 121.155 115.700 -0.329 0.000 2.737 26 S HA 0.262 4.364 4.470 -0.613 0.000 0.269 26 S C -2.186 172.249 174.600 -0.275 0.000 1.150 26 S CA -0.474 57.489 58.200 -0.394 0.000 1.077 26 S CB 1.703 64.737 63.200 -0.278 0.000 1.075 26 S HN 0.246 8.415 8.310 -0.234 0.000 0.476 27 V N 6.604 126.316 119.914 -0.337 0.000 2.383 27 V HA 0.307 4.575 4.120 0.032 -0.129 0.275 27 V C -1.590 174.433 176.094 -0.119 0.000 1.036 27 V CA -1.116 61.140 62.300 -0.073 0.000 0.889 27 V CB 0.981 32.885 31.823 0.135 0.000 0.985 27 V HN 0.276 8.100 8.190 -0.611 0.000 0.459 28 F N 9.601 129.508 119.950 -0.072 0.000 2.458 28 F HA 0.288 4.710 4.527 -0.176 0.000 0.330 28 F C -2.200 173.822 175.800 0.369 0.000 1.082 28 F CA -1.570 56.468 58.000 0.064 0.000 0.995 28 F CB 3.783 42.803 39.000 0.032 0.000 1.170 28 F HN 0.647 9.019 8.300 0.304 0.111 0.478 29 R N 5.363 125.950 120.500 0.145 0.000 2.518 29 R HA 0.690 5.405 4.340 0.204 -0.253 0.287 29 R C -0.998 175.197 176.300 -0.175 0.000 1.135 29 R CA -1.242 54.910 56.100 0.087 0.000 0.967 29 R CB 2.609 32.994 30.300 0.141 0.000 1.212 29 R HN 0.850 9.060 8.270 -0.101 0.000 0.422 30 S N 5.174 120.833 115.700 -0.069 0.000 2.324 30 S HA -0.134 4.213 4.470 -0.205 0.000 0.210 30 S C -0.126 174.411 174.600 -0.105 0.000 1.027 30 S CA 2.634 60.761 58.200 -0.122 0.000 0.945 30 S CB 0.451 63.599 63.200 -0.086 0.000 0.908 30 S HN 0.268 8.623 8.310 0.074 0.000 0.496 31 L N -2.638 118.547 121.223 -0.064 0.000 2.186 31 L HA 0.163 4.468 4.340 -0.058 0.000 0.182 31 L C -0.517 176.356 176.870 0.005 0.000 1.190 31 L CA 0.782 55.592 54.840 -0.051 0.000 1.051 31 L CB 1.336 43.352 42.059 -0.071 0.000 2.162 31 L HN -0.159 8.047 8.230 -0.040 0.000 0.494 32 K N -3.846 116.585 120.400 0.052 0.000 2.402 32 K HA 0.099 4.479 4.320 0.100 0.000 0.204 32 K C -1.036 175.778 176.600 0.357 0.000 1.056 32 K CA -0.449 55.933 56.287 0.159 0.000 1.069 32 K CB 1.367 33.960 32.500 0.155 0.000 0.888 32 K HN -0.137 8.101 8.250 -0.020 0.000 0.546 33 H N -0.354 118.789 119.070 0.122 0.000 2.541 33 H HA 0.156 4.859 4.556 0.245 0.000 0.316 33 H C -2.219 173.302 175.328 0.323 0.000 1.043 33 H CA -1.430 54.770 56.048 0.254 0.000 1.232 33 H CB 1.511 31.444 29.762 0.283 0.000 1.406 33 H HN -0.369 8.004 8.280 0.249 0.056 0.469 34 I N 4.839 125.627 120.570 0.363 0.000 2.336 34 I HA 0.252 4.617 4.170 0.324 0.000 0.292 34 I C -2.466 173.792 176.117 0.236 0.000 0.991 34 I CA -1.571 59.896 61.300 0.277 0.000 1.227 34 I CB 2.046 40.114 38.000 0.114 0.000 1.366 34 I HN 0.450 8.793 8.210 0.222 0.000 0.466 35 Y N 7.371 127.764 120.300 0.156 0.000 2.562 35 Y HA 0.452 5.210 4.550 0.089 -0.155 0.345 35 Y C -1.746 174.220 175.900 0.110 0.000 1.045 35 Y CA -1.738 56.440 58.100 0.129 0.000 1.028 35 Y CB 5.118 43.674 38.460 0.160 0.000 1.297 35 Y HN 0.783 9.335 8.280 0.453 0.000 0.463 36 A N 0.239 123.164 122.820 0.175 0.000 2.375 36 A HA 0.489 4.993 4.320 0.081 -0.135 0.295 36 A C -2.654 174.956 177.584 0.043 0.000 1.066 36 A CA -1.267 50.821 52.037 0.085 0.000 0.722 36 A CB 2.957 21.988 19.000 0.051 0.000 1.206 36 A HN 0.828 9.057 8.150 0.132 0.000 0.435 37 Q N 4.715 124.510 119.800 -0.009 0.000 2.368 37 Q HA 0.495 4.956 4.340 -0.008 -0.127 0.263 37 Q C -1.060 174.894 176.000 -0.077 0.000 1.009 37 Q CA -1.682 54.100 55.803 -0.036 0.000 0.818 37 Q CB 2.535 31.238 28.738 -0.059 0.000 1.239 37 Q HN 0.960 9.084 8.270 -0.037 0.124 0.464 38 I N 6.444 126.978 120.570 -0.059 0.000 2.287 38 I HA 0.065 4.178 4.170 -0.095 0.000 0.290 38 I C -1.350 174.738 176.117 -0.050 0.000 1.069 38 I CA -1.050 60.210 61.300 -0.066 0.000 1.237 38 I CB -1.388 36.583 38.000 -0.048 0.000 1.418 38 I HN 1.015 9.097 8.210 -0.037 0.106 0.481 39 I N 6.894 127.428 120.570 -0.060 0.000 2.793 39 I HA 0.192 4.447 4.170 -0.040 -0.109 0.313 39 I C -1.013 175.084 176.117 -0.034 0.000 0.998 39 I CA -1.549 59.722 61.300 -0.048 0.000 1.140 39 I CB 2.322 40.284 38.000 -0.062 0.000 1.327 39 I HN 0.630 8.793 8.210 -0.078 0.000 0.491 40 D N 1.488 121.872 120.400 -0.026 0.000 2.347 40 D HA 0.104 4.738 4.640 -0.011 0.000 0.235 40 D C -0.962 175.327 176.300 -0.019 0.000 1.149 40 D CA 0.065 54.056 54.000 -0.017 0.000 0.850 40 D CB 1.836 42.629 40.800 -0.012 0.000 1.061 40 D HN 0.393 8.611 8.370 -0.029 0.135 0.487 41 D N 6.051 126.442 120.400 -0.014 0.000 2.434 41 D HA 0.056 4.683 4.640 -0.020 0.000 0.232 41 D C -0.863 175.432 176.300 -0.007 0.000 1.166 41 D CA 0.078 54.069 54.000 -0.013 0.000 0.830 41 D CB 0.278 41.072 40.800 -0.010 0.000 0.960 41 D HN 0.435 8.800 8.370 -0.008 0.000 0.497 42 E N -1.927 118.269 120.200 -0.007 0.000 2.288 42 E HA -0.010 4.338 4.350 -0.003 0.000 0.200 42 E C -0.329 176.267 176.600 -0.007 0.000 0.880 42 E CA 0.741 57.139 56.400 -0.004 0.000 0.971 42 E CB 1.224 30.923 29.700 -0.001 0.000 0.954 42 E HN -0.548 7.802 8.360 -0.009 0.005 0.489 43 K N -0.464 119.930 120.400 -0.009 0.000 2.545 43 K HA 0.161 4.474 4.320 -0.012 0.000 0.252 43 K C -1.156 175.434 176.600 -0.016 0.000 0.948 43 K CA -1.162 55.118 56.287 -0.012 0.000 0.827 43 K CB 1.872 34.366 32.500 -0.009 0.000 1.128 43 K HN -0.506 7.739 8.250 -0.009 0.000 0.429 44 G N 2.627 111.415 108.800 -0.020 0.000 2.384 44 G HA2 -0.179 3.865 3.960 -0.030 0.000 0.289 44 G HA3 -0.179 3.764 3.960 -0.028 0.000 0.289 44 G C -0.693 174.192 174.900 -0.026 0.000 0.823 44 G CA 0.991 46.075 45.100 -0.026 0.000 1.740 44 G HN 0.276 8.555 8.290 -0.018 0.000 0.422 45 V N 3.904 123.803 119.914 -0.026 0.000 2.488 45 V HA 0.102 4.207 4.120 -0.024 0.000 0.293 45 V C -0.606 175.472 176.094 -0.027 0.000 1.027 45 V CA -1.493 60.793 62.300 -0.023 0.000 0.862 45 V CB 3.290 35.103 31.823 -0.017 0.000 1.008 45 V HN -0.518 7.656 8.190 -0.026 0.000 0.428 46 T N 9.346 123.882 114.554 -0.030 0.000 2.752 46 T HA -0.100 4.228 4.350 -0.036 0.000 0.295 46 T C -0.715 173.972 174.700 -0.021 0.000 0.923 46 T CA 1.883 63.964 62.100 -0.031 0.000 1.112 46 T CB 0.111 68.957 68.868 -0.036 0.000 0.884 46 T HN 0.375 8.596 8.240 -0.030 0.000 0.525 47 L N 6.692 127.904 121.223 -0.018 0.000 2.356 47 L HA 0.288 4.623 4.340 -0.009 0.000 0.193 47 L C 0.087 176.952 176.870 -0.008 0.000 1.087 47 L CA 1.059 55.893 54.840 -0.011 0.000 0.817 47 L CB 1.041 43.095 42.059 -0.008 0.000 1.035 47 L HN 0.178 8.394 8.230 -0.023 0.000 0.482 48 V N -0.877 119.032 119.914 -0.009 0.000 2.769 48 V HA 0.191 4.310 4.120 -0.001 0.000 0.312 48 V C -2.222 173.870 176.094 -0.003 0.000 1.061 48 V CA -1.149 61.148 62.300 -0.004 0.000 0.931 48 V CB 3.546 35.368 31.823 -0.002 0.000 1.010 48 V HN -0.430 7.752 8.190 -0.014 0.000 0.433 49 S N 5.027 120.731 115.700 0.007 0.000 2.706 49 S HA 0.720 5.449 4.470 0.021 -0.246 0.270 49 S C -1.786 172.821 174.600 0.012 0.000 1.163 49 S CA -1.063 57.152 58.200 0.025 0.000 1.042 49 S CB 1.585 64.816 63.200 0.050 0.000 1.079 49 S HN 0.125 8.438 8.310 0.005 0.000 0.474 50 A N 4.849 127.662 122.820 -0.011 0.000 2.374 50 A HA 0.562 4.837 4.320 -0.075 0.000 0.317 50 A C -2.460 175.012 177.584 -0.187 0.000 1.094 50 A CA -0.956 51.038 52.037 -0.072 0.000 0.765 50 A CB 2.816 21.788 19.000 -0.046 0.000 1.268 50 A HN 0.188 8.340 8.150 0.003 0.000 0.438 51 S N -0.288 115.214 115.700 -0.330 0.000 2.543 51 S HA 0.403 4.661 4.470 -0.488 -0.081 0.271 51 S C 0.031 174.402 174.600 -0.381 0.000 1.148 51 S CA -0.880 56.949 58.200 -0.619 0.000 0.914 51 S CB 3.265 65.419 63.200 -1.744 0.000 1.096 51 S HN -0.057 8.108 8.310 -0.242 0.000 0.471 52 S N 6.193 121.731 115.700 -0.269 0.000 2.343 52 S HA -0.304 4.095 4.470 -0.119 0.000 0.219 52 S C 1.077 175.582 174.600 -0.158 0.000 1.033 52 S CA 4.263 62.372 58.200 -0.152 0.000 1.014 52 S CB -0.204 62.947 63.200 -0.083 0.000 0.915 52 S HN 0.278 8.435 8.310 -0.255 0.000 0.435 53 L N 0.132 121.245 121.223 -0.183 0.000 2.353 53 L HA -0.071 4.459 4.340 -0.107 -0.254 0.220 53 L C 0.884 177.654 176.870 -0.166 0.000 1.133 53 L CA 2.236 56.978 54.840 -0.163 0.000 0.798 53 L CB -0.764 41.165 42.059 -0.217 0.000 0.922 53 L HN 0.128 8.241 8.230 -0.195 0.000 0.445 54 A N -1.069 121.614 122.820 -0.229 0.000 1.835 54 A HA -0.244 4.040 4.320 -0.060 0.000 0.213 54 A C 2.053 179.583 177.584 -0.089 0.000 1.210 54 A CA 2.052 54.002 52.037 -0.145 0.000 0.605 54 A CB -0.243 18.619 19.000 -0.230 0.000 0.860 54 A HN -0.317 7.442 8.150 -0.345 0.184 0.447 55 L N -2.980 118.182 121.223 -0.102 0.000 1.990 55 L HA -0.365 3.946 4.340 -0.048 0.000 0.213 55 L C 1.522 178.364 176.870 -0.045 0.000 1.072 55 L CA 3.075 57.877 54.840 -0.062 0.000 0.755 55 L CB 0.311 42.333 42.059 -0.062 0.000 0.889 55 L HN -0.382 7.762 8.230 -0.144 0.000 0.432 56 K N -7.683 112.686 120.400 -0.051 0.000 1.960 56 K HA -0.100 4.201 4.320 -0.031 0.000 0.118 56 K C -0.579 176.000 176.600 -0.036 0.000 2.331 56 K CA -0.010 56.255 56.287 -0.035 0.000 1.182 56 K CB 0.268 32.753 32.500 -0.024 0.000 2.595 56 K HN -0.700 7.509 8.250 -0.067 0.000 0.428 57 L N 2.638 123.838 121.223 -0.040 0.000 2.660 57 L HA -0.092 4.235 4.340 -0.023 0.000 0.272 57 L C 0.383 177.232 176.870 -0.035 0.000 1.194 57 L CA 0.553 55.373 54.840 -0.033 0.000 0.945 57 L CB -0.017 42.022 42.059 -0.034 0.000 1.212 57 L HN -0.030 8.174 8.230 -0.044 0.000 0.490 58 K N 4.309 124.698 120.400 -0.020 0.000 2.564 58 K HA 0.108 4.418 4.320 -0.018 0.000 0.205 58 K C 0.345 176.948 176.600 0.004 0.000 1.053 58 K CA -0.264 56.017 56.287 -0.010 0.000 1.072 58 K CB 0.398 32.895 32.500 -0.003 0.000 0.822 58 K HN 0.290 8.532 8.250 -0.014 0.000 0.497 59 G N 0.842 109.642 108.800 -0.001 0.000 3.197 59 G HA2 -0.041 3.923 3.960 0.006 0.000 0.167 59 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.167 59 G C -0.064 174.841 174.900 0.007 0.000 1.914 59 G CA -0.024 45.078 45.100 0.003 0.000 0.956 59 G HN -0.341 7.879 8.290 -0.008 0.066 0.480 60 N N 1.292 119.994 118.700 0.003 0.000 2.327 60 N HA -0.012 4.731 4.740 0.005 0.000 0.257 60 N C 0.368 175.881 175.510 0.006 0.000 1.281 60 N CA 0.225 53.276 53.050 0.002 0.000 0.942 60 N CB 1.113 39.597 38.487 -0.004 0.000 1.199 60 N HN 0.048 8.428 8.380 -0.001 0.000 0.532 61 K N -2.669 117.734 120.400 0.004 0.000 2.329 61 K HA 0.026 4.359 4.320 0.022 0.000 0.198 61 K C 0.150 176.754 176.600 0.007 0.000 1.085 61 K CA 1.361 57.656 56.287 0.013 0.000 0.961 61 K CB 0.292 32.801 32.500 0.015 0.000 0.971 61 K HN 0.252 8.499 8.250 -0.004 0.000 0.502 62 T N -1.641 112.909 114.554 -0.008 0.000 3.044 62 T HA 0.021 4.374 4.350 0.006 0.000 0.255 62 T C 1.419 176.117 174.700 -0.003 0.000 1.073 62 T CA 1.666 63.762 62.100 -0.008 0.000 1.125 62 T CB 0.021 68.872 68.868 -0.029 0.000 0.908 62 T HN -0.429 7.801 8.240 -0.016 0.000 0.480 63 E N 1.758 121.955 120.200 -0.006 0.000 2.038 63 E HA -0.199 4.148 4.350 -0.006 0.000 0.195 63 E C 1.902 178.501 176.600 -0.001 0.000 1.000 63 E CA 2.980 59.377 56.400 -0.005 0.000 0.803 63 E CB -0.229 29.468 29.700 -0.006 0.000 0.750 63 E HN 0.198 8.553 8.360 -0.008 0.000 0.448 64 V N -3.248 116.665 119.914 -0.001 0.000 3.052 64 V HA -0.166 4.111 4.120 -0.002 -0.158 0.254 64 V C 1.330 177.427 176.094 0.004 0.000 1.100 64 V CA 1.098 63.397 62.300 -0.002 0.000 1.112 64 V CB -0.009 31.807 31.823 -0.010 0.000 0.738 64 V HN -0.231 7.958 8.190 -0.002 0.000 0.469 65 A N 0.621 123.449 122.820 0.012 0.000 1.969 65 A HA -0.455 3.883 4.320 0.029 0.000 0.223 65 A C 2.371 179.977 177.584 0.038 0.000 1.218 65 A CA 3.312 55.367 52.037 0.030 0.000 0.667 65 A CB -0.943 18.082 19.000 0.042 0.000 0.826 65 A HN -0.374 7.664 8.150 0.009 0.117 0.472 66 R N -2.050 118.468 120.500 0.030 0.000 2.075 66 R HA -0.285 4.274 4.340 0.048 -0.190 0.230 66 R C 2.411 178.727 176.300 0.026 0.000 1.140 66 R CA 3.459 59.579 56.100 0.033 0.000 0.928 66 R CB -0.160 30.153 30.300 0.021 0.000 0.834 66 R HN -0.134 8.135 8.270 0.021 0.015 0.429 67 Q N -1.140 118.668 119.800 0.013 0.000 2.268 67 Q HA -0.333 4.013 4.340 0.009 0.000 0.210 67 Q C 2.794 178.796 176.000 0.003 0.000 0.988 67 Q CA 3.416 59.223 55.803 0.006 0.000 0.883 67 Q CB -0.466 28.271 28.738 -0.002 0.000 0.911 67 Q HN 0.257 8.533 8.270 0.010 0.000 0.430 68 V N -1.753 118.164 119.914 0.004 0.000 2.649 68 V HA -0.269 3.837 4.120 -0.023 0.000 0.248 68 V C 1.038 177.142 176.094 0.017 0.000 1.054 68 V CA 3.054 65.350 62.300 -0.007 0.000 1.073 68 V CB 0.119 31.930 31.823 -0.021 0.000 0.699 68 V HN 0.360 8.373 8.190 0.010 0.184 0.463 69 G N -1.327 107.501 108.800 0.047 0.000 2.464 69 G HA2 -0.147 3.862 3.960 0.083 0.000 0.217 69 G HA3 -0.147 4.098 3.960 0.108 -0.221 0.217 69 G C 0.777 175.718 174.900 0.069 0.000 1.138 69 G CA 1.884 47.032 45.100 0.079 0.000 0.793 69 G HN 0.326 8.510 8.290 0.045 0.134 0.539 70 R N 2.030 122.557 120.500 0.045 0.000 2.090 70 R HA -0.056 4.455 4.340 0.046 -0.143 0.228 70 R C 2.156 178.471 176.300 0.027 0.000 1.110 70 R CA 1.827 57.949 56.100 0.036 0.000 0.973 70 R CB -1.057 29.258 30.300 0.024 0.000 0.869 70 R HN 0.435 8.516 8.270 0.037 0.211 0.440 71 A N -0.814 122.015 122.820 0.015 0.000 1.968 71 A HA -0.088 4.455 4.320 0.006 -0.219 0.217 71 A C 1.822 179.411 177.584 0.009 0.000 1.169 71 A CA 2.311 54.351 52.037 0.005 0.000 0.638 71 A CB -0.505 18.489 19.000 -0.009 0.000 0.812 71 A HN -0.398 7.760 8.150 0.013 0.000 0.446 72 L N -0.500 120.732 121.223 0.015 0.000 2.005 72 L HA -0.377 3.966 4.340 0.006 0.000 0.207 72 L C 1.250 178.140 176.870 0.033 0.000 1.072 72 L CA 3.644 58.495 54.840 0.018 0.000 0.744 72 L CB -0.062 42.011 42.059 0.025 0.000 0.895 72 L HN -0.392 7.753 8.230 0.019 0.097 0.433 73 A N -2.654 120.200 122.820 0.057 0.000 2.019 73 A HA -0.331 4.038 4.320 0.083 0.000 0.219 73 A C 2.430 180.043 177.584 0.049 0.000 1.164 73 A CA 2.964 55.045 52.037 0.074 0.000 0.644 73 A CB -0.903 18.158 19.000 0.101 0.000 0.805 73 A HN 0.582 8.636 8.150 0.063 0.134 0.449 74 E N -2.478 117.742 120.200 0.034 0.000 2.158 74 E HA -0.274 4.091 4.350 0.025 0.000 0.191 74 E C 2.301 178.912 176.600 0.018 0.000 0.982 74 E CA 2.546 58.960 56.400 0.023 0.000 0.823 74 E CB -0.185 29.525 29.700 0.016 0.000 0.766 74 E HN -0.032 8.109 8.360 0.033 0.238 0.468 75 K N 0.024 120.434 120.400 0.016 0.000 1.975 75 K HA -0.217 4.108 4.320 0.008 0.000 0.210 75 K C 2.511 179.119 176.600 0.014 0.000 1.041 75 K CA 2.743 59.036 56.287 0.011 0.000 0.942 75 K CB 0.017 32.520 32.500 0.006 0.000 0.729 75 K HN -0.331 7.689 8.250 0.018 0.242 0.439 76 A N -0.318 122.512 122.820 0.017 0.000 1.940 76 A HA -0.327 4.000 4.320 0.012 0.000 0.221 76 A C 2.060 179.659 177.584 0.025 0.000 1.190 76 A CA 3.194 55.242 52.037 0.019 0.000 0.647 76 A CB -0.822 18.193 19.000 0.025 0.000 0.821 76 A HN 0.443 8.507 8.150 0.018 0.097 0.457 77 L N -2.518 118.724 121.223 0.031 0.000 2.079 77 L HA -0.375 3.986 4.340 0.034 0.000 0.210 77 L C 2.052 178.934 176.870 0.020 0.000 1.081 77 L CA 2.352 57.210 54.840 0.029 0.000 0.752 77 L CB -0.219 41.858 42.059 0.031 0.000 0.896 77 L HN -0.426 7.713 8.230 0.034 0.112 0.433 78 A N -2.475 120.354 122.820 0.016 0.000 2.084 78 A HA -0.231 4.096 4.320 0.011 0.000 0.221 78 A C 1.417 179.008 177.584 0.010 0.000 1.161 78 A CA 2.604 54.648 52.037 0.012 0.000 0.653 78 A CB -0.571 18.434 19.000 0.009 0.000 0.802 78 A HN -0.086 7.942 8.150 0.017 0.132 0.457 79 L N -5.705 115.525 121.223 0.012 0.000 2.307 79 L HA 0.138 4.482 4.340 0.008 0.000 0.211 79 L C 0.862 177.740 176.870 0.013 0.000 1.099 79 L CA 0.420 55.266 54.840 0.010 0.000 0.816 79 L CB 0.403 42.467 42.059 0.009 0.000 0.952 79 L HN -0.076 7.984 8.230 0.014 0.178 0.455 80 G N -3.904 104.906 108.800 0.017 0.000 2.159 80 G HA2 -0.278 3.744 3.960 0.020 0.000 0.170 80 G HA3 -0.278 3.692 3.960 0.016 0.000 0.170 80 G C -0.612 174.303 174.900 0.026 0.000 1.007 80 G CA -0.412 44.699 45.100 0.019 0.000 0.672 80 G HN -0.649 7.515 8.290 0.019 0.138 0.507 81 I N 2.069 122.657 120.570 0.030 0.000 2.483 81 I HA -0.177 4.016 4.170 0.038 0.000 0.291 81 I C -0.413 175.738 176.117 0.057 0.000 1.112 81 I CA -1.280 60.045 61.300 0.041 0.000 1.350 81 I CB -2.279 35.744 38.000 0.039 0.000 1.419 81 I HN -0.475 7.751 8.210 0.027 0.000 0.523 82 K N 7.892 128.326 120.400 0.056 0.000 2.121 82 K HA -0.030 4.326 4.320 0.059 0.000 0.203 82 K C -0.469 176.183 176.600 0.086 0.000 1.041 82 K CA 1.648 57.971 56.287 0.060 0.000 0.969 82 K CB 1.480 34.005 32.500 0.040 0.000 0.799 82 K HN -0.122 8.157 8.250 0.048 0.000 0.456 83 Q N -3.641 116.212 119.800 0.087 0.000 2.309 83 Q HA 0.225 4.787 4.340 0.139 -0.138 0.264 83 Q C -1.019 175.067 176.000 0.144 0.000 1.008 83 Q CA -0.584 55.288 55.803 0.115 0.000 0.853 83 Q CB 3.040 31.822 28.738 0.074 0.000 1.314 83 Q HN -0.324 7.987 8.270 0.068 0.000 0.448 84 V N -0.220 119.833 119.914 0.232 0.000 3.074 84 V HA 0.608 5.024 4.120 0.119 -0.225 0.314 84 V C -1.453 174.777 176.094 0.226 0.000 1.117 84 V CA -2.951 59.469 62.300 0.200 0.000 1.014 84 V CB 3.809 35.721 31.823 0.148 0.000 1.057 84 V HN 0.485 8.717 8.190 0.305 0.141 0.438 85 A N 1.295 124.201 122.820 0.143 0.000 2.341 85 A HA 0.254 4.676 4.320 0.170 0.000 0.326 85 A C -1.772 175.903 177.584 0.152 0.000 1.402 85 A CA -1.265 50.854 52.037 0.137 0.000 0.957 85 A CB 0.181 19.218 19.000 0.061 0.000 1.151 85 A HN 0.476 8.563 8.150 0.083 0.112 0.533 86 F N 5.065 125.058 119.950 0.072 0.000 2.434 86 F HA -0.099 4.578 4.527 -0.040 -0.174 0.358 86 F C -0.228 175.581 175.800 0.015 0.000 1.136 86 F CA 0.448 58.474 58.000 0.044 0.000 1.157 86 F CB 0.150 39.260 39.000 0.183 0.000 1.167 86 F HN 0.269 8.819 8.300 0.417 0.000 0.539 87 D N 5.909 126.169 120.400 -0.233 0.000 2.908 87 D HA 0.320 4.918 4.640 -0.070 0.000 0.361 87 D C -0.297 175.845 176.300 -0.263 0.000 1.416 87 D CA -0.103 53.801 54.000 -0.160 0.000 0.796 87 D CB 1.014 41.766 40.800 -0.081 0.000 1.185 87 D HN -0.257 7.882 8.370 -0.385 0.000 0.451 88 R N -2.429 117.779 120.500 -0.486 0.000 2.178 88 R HA -0.245 3.764 4.340 -0.552 0.000 0.257 88 R C 0.623 176.799 176.300 -0.206 0.000 1.163 88 R CA 1.332 57.145 56.100 -0.478 0.000 0.981 88 R CB -0.430 29.559 30.300 -0.517 0.000 0.878 88 R HN -0.011 7.818 8.270 -0.735 0.000 0.454 89 G N -0.765 107.999 108.800 -0.061 0.000 2.936 89 G HA2 -0.253 3.721 3.960 0.024 0.000 0.237 89 G HA3 -0.253 3.733 3.960 0.044 0.000 0.237 89 G C -1.916 173.068 174.900 0.141 0.000 1.403 89 G CA -0.507 44.617 45.100 0.041 0.000 1.011 89 G HN -0.024 8.205 8.290 -0.068 0.020 0.568 90 P HA 0.190 4.686 4.420 0.127 0.000 0.220 90 P C -2.036 175.429 177.300 0.275 0.000 1.778 90 P CA -0.057 63.164 63.100 0.202 0.000 0.912 90 P CB -1.311 30.480 31.700 0.151 0.000 1.861 91 Y N 1.371 121.690 120.300 0.031 0.000 2.447 91 Y HA 0.049 4.622 4.550 0.037 0.000 0.325 91 Y C -0.682 175.279 175.900 0.100 0.000 0.976 91 Y CA -1.227 56.906 58.100 0.056 0.000 1.280 91 Y CB 1.111 39.607 38.460 0.061 0.000 1.104 91 Y HN -0.366 8.012 8.280 0.327 0.098 0.486 92 K N 5.041 125.514 120.400 0.121 0.000 2.350 92 K HA -0.033 4.372 4.320 0.141 0.000 0.279 92 K C -0.134 176.608 176.600 0.237 0.000 1.027 92 K CA -0.534 55.825 56.287 0.120 0.000 0.969 92 K CB 0.844 33.337 32.500 -0.012 0.000 0.954 92 K HN 0.256 8.509 8.250 0.006 0.000 0.474 93 Y N 4.974 125.337 120.300 0.106 0.000 2.735 93 Y HA -0.237 4.436 4.550 0.205 0.000 0.367 93 Y C -0.832 175.144 175.900 0.127 0.000 1.333 93 Y CA -0.462 57.720 58.100 0.137 0.000 1.861 93 Y CB -1.358 37.161 38.460 0.097 0.000 1.457 93 Y HN 0.327 8.791 8.280 0.307 0.000 0.457 94 H N 6.358 125.540 119.070 0.187 0.000 2.889 94 H HA 0.083 4.639 4.556 -0.000 0.000 0.279 94 H C 1.161 176.479 175.328 -0.017 0.000 1.553 94 H CA -1.029 55.045 56.048 0.042 0.000 1.593 94 H CB 3.680 33.468 29.762 0.043 0.000 1.718 94 H HN -0.284 8.267 8.280 0.456 0.003 0.901 95 G N -1.052 107.805 108.800 0.095 0.000 2.434 95 G HA2 -0.198 3.745 3.960 -0.027 0.000 0.214 95 G HA3 -0.198 3.708 3.960 -0.090 0.000 0.214 95 G C 0.724 175.631 174.900 0.013 0.000 1.202 95 G CA 1.350 46.436 45.100 -0.024 0.000 0.788 95 G HN 0.543 8.785 8.290 -0.081 0.000 0.539 96 R N 0.363 120.869 120.500 0.009 0.000 2.148 96 R HA -0.410 3.960 4.340 0.049 0.000 0.230 96 R C 2.171 178.569 176.300 0.164 0.000 1.120 96 R CA 2.626 58.772 56.100 0.076 0.000 0.902 96 R CB -1.620 28.733 30.300 0.088 0.000 0.839 96 R HN -0.146 8.076 8.270 -0.080 0.000 0.431 97 V N -0.765 119.308 119.914 0.266 0.000 2.428 97 V HA -0.472 3.887 4.120 0.397 0.000 0.255 97 V C 1.827 178.119 176.094 0.330 0.000 1.080 97 V CA 4.228 66.759 62.300 0.385 0.000 1.083 97 V CB 0.001 32.153 31.823 0.548 0.000 0.665 97 V HN 0.345 8.700 8.190 0.275 0.000 0.461 98 K N -0.576 119.948 120.400 0.206 0.000 1.975 98 K HA -0.400 4.026 4.320 0.176 0.000 0.217 98 K C 1.623 178.275 176.600 0.088 0.000 1.037 98 K CA 3.629 59.971 56.287 0.092 0.000 0.971 98 K CB -0.285 32.156 32.500 -0.097 0.000 0.749 98 K HN -0.816 7.392 8.250 0.167 0.142 0.444 99 A N -0.714 122.135 122.820 0.049 0.000 1.958 99 A HA -0.246 4.344 4.320 0.027 -0.254 0.221 99 A C 2.551 180.180 177.584 0.075 0.000 1.178 99 A CA 2.886 54.949 52.037 0.043 0.000 0.642 99 A CB -0.669 18.346 19.000 0.024 0.000 0.816 99 A HN -0.353 7.814 8.150 0.028 0.000 0.453 100 L N -2.094 119.196 121.223 0.113 0.000 2.072 100 L HA -0.105 4.518 4.340 0.105 -0.219 0.205 100 L C 1.674 178.660 176.870 0.194 0.000 1.079 100 L CA 2.748 57.672 54.840 0.140 0.000 0.752 100 L CB -0.088 42.072 42.059 0.168 0.000 0.906 100 L HN 0.373 8.655 8.230 0.121 0.020 0.436 101 A N -1.228 121.731 122.820 0.230 0.000 1.969 101 A HA -0.334 4.298 4.320 0.520 0.000 0.218 101 A C 1.936 179.607 177.584 0.144 0.000 1.169 101 A CA 3.119 55.331 52.037 0.292 0.000 0.635 101 A CB -0.878 18.243 19.000 0.202 0.000 0.810 101 A HN 0.196 8.265 8.150 0.217 0.212 0.445 102 E N -1.418 118.826 120.200 0.074 0.000 2.072 102 E HA -0.423 3.906 4.350 -0.035 0.000 0.191 102 E C 2.627 179.254 176.600 0.046 0.000 0.985 102 E CA 2.591 59.002 56.400 0.019 0.000 0.801 102 E CB -0.502 29.203 29.700 0.009 0.000 0.750 102 E HN 0.264 8.676 8.360 0.087 0.000 0.452 103 G N -0.178 108.667 108.800 0.076 0.000 2.514 103 G HA2 -0.411 3.747 3.960 0.050 0.000 0.217 103 G HA3 -0.411 3.757 3.960 0.077 -0.162 0.217 103 G C 1.146 176.111 174.900 0.108 0.000 1.198 103 G CA 2.049 47.195 45.100 0.076 0.000 0.780 103 G HN -0.222 8.117 8.290 0.083 0.000 0.565 104 A N 1.972 124.907 122.820 0.192 0.000 1.972 104 A HA -0.099 4.500 4.320 0.198 -0.160 0.219 104 A C 1.136 178.901 177.584 0.302 0.000 1.169 104 A CA 2.405 54.617 52.037 0.293 0.000 0.635 104 A CB -0.277 18.989 19.000 0.443 0.000 0.810 104 A HN 0.176 8.452 8.150 0.210 0.000 0.446 105 R N -2.399 118.179 120.500 0.130 0.000 2.189 105 R HA 0.258 4.894 4.340 -0.054 -0.328 0.203 105 R C 1.785 178.067 176.300 -0.030 0.000 1.012 105 R CA 1.095 57.148 56.100 -0.079 0.000 1.015 105 R CB 0.391 30.485 30.300 -0.342 0.000 0.938 105 R HN 0.185 8.301 8.270 0.124 0.228 0.472 106 E N -2.711 117.491 120.200 0.003 0.000 2.170 106 E HA -0.123 4.218 4.350 -0.014 0.000 0.191 106 E C 1.860 178.471 176.600 0.019 0.000 0.981 106 E CA 1.606 58.008 56.400 0.003 0.000 0.830 106 E CB -0.011 29.693 29.700 0.006 0.000 0.775 106 E HN 0.350 8.497 8.360 0.026 0.229 0.470 107 G N -1.232 107.593 108.800 0.041 0.000 2.394 107 G HA2 -0.079 3.899 3.960 0.030 0.000 0.214 107 G HA3 -0.079 3.938 3.960 0.053 -0.026 0.214 107 G C 0.114 175.040 174.900 0.043 0.000 1.176 107 G CA 0.927 46.053 45.100 0.042 0.000 0.786 107 G HN 0.267 8.475 8.290 0.058 0.117 0.533 108 G N -1.634 107.203 108.800 0.061 0.000 4.103 108 G HA2 -0.029 3.952 3.960 0.036 0.000 0.163 108 G HA3 -0.029 3.963 3.960 0.053 0.000 0.163 108 G C -0.859 174.090 174.900 0.082 0.000 0.840 108 G CA -0.156 44.977 45.100 0.056 0.000 0.905 108 G HN -0.719 7.620 8.290 0.082 0.000 0.377 109 L N 2.372 123.687 121.223 0.153 0.000 2.426 109 L HA 0.092 4.741 4.340 0.193 -0.193 0.271 109 L C -0.991 175.988 176.870 0.181 0.000 1.169 109 L CA 0.367 55.361 54.840 0.257 0.000 0.836 109 L CB 0.545 42.872 42.059 0.447 0.000 1.112 109 L HN -0.092 8.238 8.230 0.166 0.000 0.465 110 E N 1.541 121.842 120.200 0.169 0.000 2.331 110 E HA 0.290 4.479 4.350 -0.269 0.000 0.243 110 E C -1.316 175.318 176.600 0.057 0.000 0.925 110 E CA -1.108 55.268 56.400 -0.040 0.000 0.760 110 E CB 1.225 30.909 29.700 -0.027 0.000 1.254 110 E HN 0.342 8.749 8.360 0.229 0.091 0.419 111 F N 0.000 119.933 119.950 -0.028 0.000 2.286 111 F HA 0.000 4.715 4.527 0.028 -0.171 0.279 111 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 111 F CB 0.000 39.050 39.000 0.083 0.000 1.145 111 F HN 0.000 7.580 8.300 -1.200 0.000 0.574