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 1n5h_1_A DATA FIRST_RESID 26 DATA SEQUENCE GSHMQALSYR EAVLRAVDRL NEQSSEANLY RLLELDQPPK ADEDPGTPKP DATA SEQUENCE VSFTVKETVc PRPTRQPPEL cDFKENGRVK QcVGTVTLDQ IKDPLDITcN DATA SEQUENCE EVQGV 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 26 G C 0.000 174.925 174.900 0.041 0.000 0.946 26 G CA 0.000 45.117 45.100 0.028 0.000 0.502 27 S N 2.347 118.037 115.700 -0.016 0.000 2.452 27 S HA 0.076 4.573 4.470 0.044 0.000 0.284 27 S C -0.148 174.414 174.600 -0.063 0.000 1.171 27 S CA -0.443 57.755 58.200 -0.003 0.000 1.064 27 S CB 0.449 63.638 63.200 -0.018 0.000 0.967 27 S HN -0.114 8.170 8.310 -0.043 0.000 0.484 28 H N 7.872 126.944 119.070 0.003 0.000 2.486 28 H HA 0.159 4.716 4.556 0.001 0.000 0.239 28 H C -1.360 173.971 175.328 0.004 0.000 1.480 28 H CA -0.965 55.085 56.048 0.003 0.000 1.324 28 H CB -0.446 29.318 29.762 0.003 0.000 1.486 28 H HN 0.365 8.751 8.280 0.177 0.000 0.544 29 M N 0.740 120.364 119.600 0.041 0.000 2.238 29 M HA -0.045 4.463 4.480 0.046 0.000 0.350 29 M C -0.071 176.261 176.300 0.053 0.000 1.321 29 M CA 0.542 55.865 55.300 0.039 0.000 1.097 29 M CB 0.199 32.804 32.600 0.008 0.000 1.713 29 M HN -0.192 8.082 8.290 -0.026 0.000 0.455 30 Q N -0.163 119.669 119.800 0.052 0.000 2.448 30 Q HA -0.268 4.097 4.340 0.042 0.000 0.357 30 Q C -1.448 174.593 176.000 0.070 0.000 1.443 30 Q CA 0.820 56.653 55.803 0.049 0.000 0.996 30 Q CB -1.665 27.093 28.738 0.034 0.000 1.180 30 Q HN 0.436 8.734 8.270 0.047 0.000 0.338 31 A N 0.206 123.074 122.820 0.079 0.000 2.876 31 A HA 0.317 4.685 4.320 0.080 0.000 0.309 31 A C -2.311 175.291 177.584 0.031 0.000 1.168 31 A CA 0.058 52.145 52.037 0.084 0.000 0.762 31 A CB 0.896 20.012 19.000 0.194 0.000 1.262 31 A HN 0.209 8.400 8.150 0.068 0.000 0.435 32 L N 0.721 121.962 121.223 0.030 0.000 2.492 32 L HA 0.250 4.597 4.340 0.012 0.000 0.259 32 L C -1.403 175.491 176.870 0.040 0.000 1.229 32 L CA 0.746 55.601 54.840 0.026 0.000 0.903 32 L CB 0.968 43.044 42.059 0.029 0.000 1.114 32 L HN -0.067 8.185 8.230 0.037 0.000 0.494 33 S N 1.224 116.948 115.700 0.040 0.000 2.571 33 S HA 0.259 4.780 4.470 0.085 0.000 0.284 33 S C -0.569 174.082 174.600 0.085 0.000 1.128 33 S CA -1.191 57.049 58.200 0.065 0.000 0.970 33 S CB 2.373 65.598 63.200 0.041 0.000 1.039 33 S HN -0.774 7.548 8.310 0.020 0.000 0.485 34 Y N 6.838 127.143 120.300 0.009 0.000 2.242 34 Y HA -0.361 4.199 4.550 0.016 0.000 0.291 34 Y C 0.810 176.719 175.900 0.015 0.000 1.137 34 Y CA 4.252 62.361 58.100 0.017 0.000 1.181 34 Y CB 0.608 39.083 38.460 0.025 0.000 0.989 34 Y HN -0.072 8.550 8.280 0.254 -0.190 0.527 35 R N -1.005 119.487 120.500 -0.012 0.000 2.105 35 R HA -0.401 3.835 4.340 -0.173 0.000 0.239 35 R C 1.870 178.070 176.300 -0.166 0.000 1.135 35 R CA 3.374 59.411 56.100 -0.106 0.000 0.967 35 R CB -1.096 29.215 30.300 0.018 0.000 0.861 35 R HN 0.341 8.703 8.270 0.153 0.000 0.442 36 E N -1.458 118.678 120.200 -0.106 0.000 2.106 36 E HA -0.263 4.034 4.350 -0.088 0.000 0.192 36 E C 1.653 178.168 176.600 -0.143 0.000 0.984 36 E CA 2.996 59.338 56.400 -0.098 0.000 0.806 36 E CB -0.377 29.293 29.700 -0.049 0.000 0.750 36 E HN -0.162 8.154 8.360 -0.057 0.010 0.458 37 A N -0.208 122.504 122.820 -0.181 0.000 1.902 37 A HA -0.307 3.940 4.320 -0.121 0.000 0.217 37 A C 2.017 179.461 177.584 -0.233 0.000 1.181 37 A CA 3.322 55.251 52.037 -0.181 0.000 0.623 37 A CB -0.644 18.253 19.000 -0.173 0.000 0.818 37 A HN -0.612 7.345 8.150 -0.176 0.088 0.443 38 V N -1.184 118.501 119.914 -0.381 0.000 2.427 38 V HA -0.449 3.498 4.120 -0.288 0.000 0.248 38 V C 1.660 177.527 176.094 -0.378 0.000 1.051 38 V CA 4.640 66.699 62.300 -0.400 0.000 1.048 38 V CB -0.363 31.167 31.823 -0.489 0.000 0.666 38 V HN -0.245 7.647 8.190 -0.496 0.000 0.456 39 L N 0.448 121.507 121.223 -0.273 0.000 2.046 39 L HA -0.383 3.819 4.340 -0.230 0.000 0.208 39 L C 1.723 178.497 176.870 -0.161 0.000 1.077 39 L CA 3.836 58.553 54.840 -0.204 0.000 0.747 39 L CB -0.139 41.837 42.059 -0.138 0.000 0.896 39 L HN -0.209 7.789 8.230 -0.252 0.081 0.432 40 R N -1.948 118.474 120.500 -0.130 0.000 2.090 40 R HA -0.318 3.980 4.340 -0.070 0.000 0.228 40 R C 2.158 178.415 176.300 -0.072 0.000 1.110 40 R CA 3.421 59.470 56.100 -0.084 0.000 0.973 40 R CB -0.097 30.163 30.300 -0.068 0.000 0.869 40 R HN -0.174 8.013 8.270 -0.140 0.000 0.440 41 A N 0.543 123.313 122.820 -0.084 0.000 1.898 41 A HA -0.302 4.030 4.320 0.019 0.000 0.216 41 A C 1.679 179.257 177.584 -0.011 0.000 1.181 41 A CA 3.205 55.237 52.037 -0.009 0.000 0.620 41 A CB -0.544 18.490 19.000 0.057 0.000 0.819 41 A HN 0.260 8.164 8.150 -0.120 0.174 0.442 42 V N -1.668 118.142 119.914 -0.173 0.000 2.358 42 V HA -0.608 3.489 4.120 -0.038 0.000 0.246 42 V C 1.654 177.718 176.094 -0.050 0.000 1.047 42 V CA 4.918 67.119 62.300 -0.165 0.000 1.035 42 V CB 0.022 31.608 31.823 -0.395 0.000 0.658 42 V HN 0.337 8.247 8.190 -0.287 0.108 0.452 43 D N -0.317 120.043 120.400 -0.067 0.000 2.144 43 D HA -0.141 4.603 4.640 -0.029 -0.122 0.200 43 D C 2.382 178.678 176.300 -0.007 0.000 0.978 43 D CA 3.573 57.552 54.000 -0.035 0.000 0.833 43 D CB 0.072 40.843 40.800 -0.048 0.000 0.961 43 D HN -0.615 7.695 8.370 -0.101 0.000 0.470 44 R N -0.042 120.456 120.500 -0.004 0.000 2.092 44 R HA -0.230 4.114 4.340 0.007 0.000 0.231 44 R C 2.316 178.633 176.300 0.029 0.000 1.119 44 R CA 3.282 59.389 56.100 0.011 0.000 0.970 44 R CB 0.050 30.356 30.300 0.010 0.000 0.864 44 R HN -0.058 8.202 8.270 -0.017 0.000 0.440 45 L N -0.369 120.883 121.223 0.049 0.000 2.046 45 L HA -0.386 3.988 4.340 0.056 0.000 0.208 45 L C 0.792 177.698 176.870 0.059 0.000 1.077 45 L CA 3.842 58.722 54.840 0.067 0.000 0.747 45 L CB -0.054 42.078 42.059 0.122 0.000 0.896 45 L HN 0.245 8.505 8.230 0.050 0.000 0.432 46 N N -1.559 117.180 118.700 0.064 0.000 2.188 46 N HA -0.395 4.404 4.740 0.099 0.000 0.184 46 N C 1.589 177.128 175.510 0.049 0.000 1.018 46 N CA 3.425 56.519 53.050 0.073 0.000 0.858 46 N CB -0.200 38.328 38.487 0.069 0.000 0.989 46 N HN -0.408 8.006 8.380 0.057 0.000 0.426 47 E N -0.470 119.749 120.200 0.031 0.000 2.112 47 E HA -0.181 4.181 4.350 0.021 0.000 0.190 47 E C 2.419 179.031 176.600 0.021 0.000 0.979 47 E CA 2.040 58.453 56.400 0.021 0.000 0.814 47 E CB -0.210 29.497 29.700 0.012 0.000 0.762 47 E HN -0.678 7.699 8.360 0.027 0.000 0.460 48 Q N -1.694 118.119 119.800 0.022 0.000 2.137 48 Q HA -0.055 4.294 4.340 0.015 0.000 0.198 48 Q C 0.771 176.782 176.000 0.018 0.000 0.960 48 Q CA 1.800 57.614 55.803 0.018 0.000 0.847 48 Q CB 1.050 29.799 28.738 0.019 0.000 0.915 48 Q HN -0.130 8.155 8.270 0.025 0.000 0.448 49 S N -1.358 114.356 115.700 0.023 0.000 2.589 49 S HA -0.050 4.424 4.470 0.008 0.000 0.265 49 S C -0.416 174.197 174.600 0.022 0.000 1.342 49 S CA 0.476 58.686 58.200 0.017 0.000 1.005 49 S CB 0.917 64.126 63.200 0.015 0.000 0.909 49 S HN -0.351 7.868 8.310 0.030 0.109 0.555 50 S N 1.300 117.010 115.700 0.017 0.000 2.537 50 S HA 0.094 4.579 4.470 0.025 0.000 0.246 50 S C -0.214 174.405 174.600 0.033 0.000 1.036 50 S CA -0.477 57.736 58.200 0.022 0.000 1.041 50 S CB 0.121 63.329 63.200 0.014 0.000 0.799 50 S HN 0.279 8.594 8.310 0.008 0.000 0.456 51 E N 1.376 121.605 120.200 0.048 0.000 2.416 51 E HA -0.122 4.265 4.350 0.062 0.000 0.254 51 E C 0.193 176.851 176.600 0.097 0.000 1.241 51 E CA 0.321 56.771 56.400 0.083 0.000 0.969 51 E CB 1.269 31.047 29.700 0.130 0.000 0.999 51 E HN -0.419 7.891 8.360 0.047 0.078 0.481 52 A N 0.486 123.376 122.820 0.116 0.000 1.924 52 A HA -0.085 4.270 4.320 0.059 0.000 0.211 52 A C -0.398 177.232 177.584 0.077 0.000 1.198 52 A CA 2.170 54.256 52.037 0.081 0.000 0.657 52 A CB 0.474 19.517 19.000 0.070 0.000 0.852 52 A HN 0.458 8.695 8.150 0.145 0.000 0.454 53 N N -4.098 114.670 118.700 0.112 0.000 2.443 53 N HA 0.101 4.836 4.740 -0.009 0.000 0.293 53 N C -0.799 174.724 175.510 0.023 0.000 1.159 53 N CA -0.756 52.302 53.050 0.013 0.000 0.904 53 N CB 2.595 41.035 38.487 -0.078 0.000 1.214 53 N HN -0.488 8.010 8.380 0.197 0.000 0.513 54 L N 0.231 121.409 121.223 -0.074 0.000 2.436 54 L HA 0.135 4.531 4.340 0.093 0.000 0.265 54 L C -0.697 176.072 176.870 -0.169 0.000 1.168 54 L CA 0.184 55.005 54.840 -0.031 0.000 0.815 54 L CB 1.761 43.771 42.059 -0.082 0.000 1.109 54 L HN -0.107 8.061 8.230 -0.103 0.000 0.462 55 Y N -0.385 119.931 120.300 0.026 0.000 2.749 55 Y HA 0.361 5.217 4.550 0.130 -0.229 0.343 55 Y C -0.737 175.212 175.900 0.081 0.000 1.015 55 Y CA -1.573 56.580 58.100 0.089 0.000 1.270 55 Y CB 0.457 38.979 38.460 0.104 0.000 1.097 55 Y HN 0.051 8.472 8.280 0.235 0.000 0.571 56 R N 3.417 123.964 120.500 0.078 0.000 2.641 56 R HA 0.022 4.355 4.340 -0.012 0.000 0.269 56 R C -1.359 175.112 176.300 0.285 0.000 1.074 56 R CA -1.841 54.272 56.100 0.022 0.000 1.133 56 R CB 2.166 32.235 30.300 -0.386 0.000 1.029 56 R HN -0.356 7.875 8.270 -0.065 0.000 0.488 57 L N 2.466 123.775 121.223 0.145 0.000 2.477 57 L HA -0.218 4.358 4.340 0.208 -0.111 0.272 57 L C -0.945 176.101 176.870 0.293 0.000 1.157 57 L CA 1.323 56.254 54.840 0.151 0.000 0.889 57 L CB -0.107 41.885 42.059 -0.113 0.000 1.158 57 L HN 0.413 8.649 8.230 0.010 0.000 0.473 58 L N 6.662 128.033 121.223 0.246 0.000 2.200 58 L HA 0.145 4.508 4.340 0.039 0.000 0.200 58 L C -0.179 176.719 176.870 0.047 0.000 1.072 58 L CA 1.519 56.383 54.840 0.041 0.000 0.787 58 L CB 1.641 43.601 42.059 -0.165 0.000 0.957 58 L HN 0.773 9.033 8.230 0.245 0.117 0.459 59 E N -2.639 117.616 120.200 0.092 0.000 2.314 59 E HA 0.250 4.644 4.350 0.073 0.000 0.272 59 E C -2.490 174.206 176.600 0.161 0.000 0.884 59 E CA -1.316 55.140 56.400 0.093 0.000 0.753 59 E CB 3.288 33.023 29.700 0.059 0.000 1.213 59 E HN -0.573 7.868 8.360 0.134 0.000 0.432 60 L N 3.743 125.057 121.223 0.153 0.000 2.325 60 L HA 0.301 4.840 4.340 0.332 0.000 0.278 60 L C -1.246 175.742 176.870 0.196 0.000 1.023 60 L CA -0.722 54.254 54.840 0.226 0.000 0.811 60 L CB 2.588 44.759 42.059 0.188 0.000 1.249 60 L HN 0.323 8.622 8.230 0.115 0.000 0.431 61 D N 3.951 124.486 120.400 0.225 0.000 2.385 61 D HA 0.229 4.927 4.640 0.097 0.000 0.254 61 D C -1.422 174.951 176.300 0.121 0.000 1.053 61 D CA -0.800 53.282 54.000 0.136 0.000 0.992 61 D CB 3.482 44.340 40.800 0.098 0.000 1.145 61 D HN 0.433 8.886 8.370 0.303 0.098 0.523 62 Q N 0.242 120.059 119.800 0.028 0.000 2.462 62 Q HA 0.303 4.554 4.340 -0.148 0.000 0.247 62 Q C -1.719 174.222 176.000 -0.098 0.000 1.044 62 Q CA -2.752 53.008 55.803 -0.072 0.000 0.803 62 Q CB 0.887 29.593 28.738 -0.053 0.000 1.190 62 Q HN 0.240 8.525 8.270 0.024 0.000 0.507 63 P HA 0.230 4.618 4.420 -0.054 0.000 0.274 63 P C -2.403 174.824 177.300 -0.121 0.000 1.256 63 P CA -1.736 61.305 63.100 -0.098 0.000 0.795 63 P CB -0.006 31.657 31.700 -0.062 0.000 1.038 64 P HA -0.050 4.330 4.420 -0.066 0.000 0.271 64 P C -1.061 176.197 177.300 -0.070 0.000 1.226 64 P CA 0.134 63.196 63.100 -0.064 0.000 0.765 64 P CB -0.037 31.639 31.700 -0.039 0.000 0.835 65 K N 0.154 120.509 120.400 -0.074 0.000 4.361 65 K HA -0.390 3.895 4.320 -0.058 0.000 0.294 65 K C -0.677 175.872 176.600 -0.083 0.000 0.970 65 K CA 0.618 56.867 56.287 -0.062 0.000 0.913 65 K CB -2.218 30.262 32.500 -0.033 0.000 1.583 65 K HN 0.396 8.602 8.250 -0.073 0.000 0.438 66 A N -2.368 120.356 122.820 -0.160 0.000 2.169 66 A HA 0.022 4.252 4.320 -0.151 0.000 0.210 66 A C -1.325 176.223 177.584 -0.060 0.000 1.168 66 A CA 0.883 52.773 52.037 -0.245 0.000 0.813 66 A CB 0.917 19.464 19.000 -0.756 0.000 0.861 66 A HN 0.228 8.276 8.150 -0.171 0.000 0.481 67 D N -4.573 115.803 120.400 -0.040 0.000 2.819 67 D HA 0.122 4.800 4.640 0.062 0.000 0.326 67 D C -1.102 175.205 176.300 0.011 0.000 1.408 67 D CA 0.268 54.280 54.000 0.021 0.000 0.811 67 D CB 0.215 41.027 40.800 0.020 0.000 1.148 67 D HN -0.353 7.976 8.370 -0.068 0.000 0.457 68 E N -0.518 119.686 120.200 0.005 0.000 2.921 68 E HA 0.111 4.465 4.350 0.007 0.000 0.203 68 E C -1.913 174.692 176.600 0.009 0.000 0.975 68 E CA -0.236 56.166 56.400 0.004 0.000 1.225 68 E CB 1.112 30.808 29.700 -0.007 0.000 1.048 68 E HN -0.039 8.323 8.360 0.003 0.000 0.477 69 D N -2.068 118.342 120.400 0.017 0.000 2.381 69 D HA 0.337 4.985 4.640 0.013 0.000 0.245 69 D C -1.309 175.004 176.300 0.022 0.000 1.297 69 D CA -1.803 52.208 54.000 0.017 0.000 0.931 69 D CB 1.223 42.034 40.800 0.017 0.000 1.334 69 D HN -0.267 8.118 8.370 0.024 0.000 0.535 70 P HA 0.121 4.638 4.420 0.018 -0.087 0.211 70 P C 1.274 178.581 177.300 0.011 0.000 1.191 70 P CA 2.064 65.173 63.100 0.015 0.000 0.909 70 P CB 0.721 32.429 31.700 0.013 0.000 0.770 71 G N -3.571 105.235 108.800 0.010 0.000 2.422 71 G HA2 -0.121 3.842 3.960 0.006 0.000 0.218 71 G HA3 -0.121 3.843 3.960 0.008 0.000 0.218 71 G C 0.019 174.924 174.900 0.009 0.000 1.140 71 G CA 0.631 45.736 45.100 0.008 0.000 0.775 71 G HN 0.164 8.460 8.290 0.010 0.000 0.545 72 T N 0.296 114.857 114.554 0.011 0.000 2.788 72 T HA 0.209 4.565 4.350 0.011 0.000 0.287 72 T C -1.720 172.991 174.700 0.018 0.000 1.007 72 T CA -2.498 59.609 62.100 0.013 0.000 1.005 72 T CB -0.150 68.725 68.868 0.012 0.000 1.012 72 T HN -0.791 7.434 8.240 0.012 0.022 0.530 73 P HA -0.102 4.416 4.420 0.028 -0.081 0.275 73 P C -1.840 175.484 177.300 0.040 0.000 1.228 73 P CA -0.294 62.822 63.100 0.027 0.000 0.786 73 P CB 0.438 32.151 31.700 0.022 0.000 0.927 74 K N 0.581 121.018 120.400 0.062 0.000 2.358 74 K HA 0.491 4.855 4.320 0.073 0.000 0.260 74 K C -1.713 174.963 176.600 0.126 0.000 0.956 74 K CA -3.405 52.941 56.287 0.098 0.000 0.834 74 K CB 2.233 34.818 32.500 0.141 0.000 1.102 74 K HN -0.065 8.128 8.250 0.060 0.094 0.431 75 P HA 0.125 4.733 4.420 0.081 -0.140 0.271 75 P C -1.401 176.031 177.300 0.221 0.000 1.226 75 P CA -0.531 62.628 63.100 0.099 0.000 0.765 75 P CB 0.200 31.921 31.700 0.035 0.000 0.835 76 V N 4.064 124.118 119.914 0.233 0.000 2.680 76 V HA 0.459 5.018 4.120 0.731 0.000 0.309 76 V C -1.097 175.104 176.094 0.177 0.000 1.052 76 V CA -0.952 61.581 62.300 0.389 0.000 0.908 76 V CB 3.478 35.485 31.823 0.305 0.000 1.001 76 V HN 1.079 9.235 8.190 0.138 0.117 0.431 77 S N 3.862 119.708 115.700 0.244 0.000 2.566 77 S HA 0.737 5.155 4.470 -0.353 -0.159 0.273 77 S C -1.702 172.949 174.600 0.085 0.000 1.157 77 S CA -0.268 57.898 58.200 -0.057 0.000 0.938 77 S CB 2.410 65.611 63.200 0.002 0.000 1.087 77 S HN 0.549 9.174 8.310 0.526 0.000 0.474 78 F N -0.770 119.224 119.950 0.073 0.000 2.741 78 F HA 0.534 5.162 4.527 0.071 -0.058 0.311 78 F C -2.743 173.089 175.800 0.054 0.000 1.149 78 F CA -1.257 56.783 58.000 0.067 0.000 0.930 78 F CB 2.264 41.302 39.000 0.064 0.000 1.312 78 F HN 0.577 8.365 8.300 -0.854 0.000 0.450 79 T N -1.068 113.677 114.554 0.318 0.000 2.824 79 T HA 0.702 5.346 4.350 0.150 -0.204 0.280 79 T C 0.140 175.019 174.700 0.299 0.000 0.995 79 T CA -2.173 60.057 62.100 0.217 0.000 1.009 79 T CB 0.983 69.919 68.868 0.114 0.000 0.955 79 T HN 0.885 9.198 8.240 0.311 0.114 0.452 80 V N -2.334 117.764 119.914 0.306 0.000 2.715 80 V HA 0.908 5.472 4.120 0.364 -0.225 0.310 80 V C -2.132 174.202 176.094 0.400 0.000 1.054 80 V CA -3.022 59.503 62.300 0.375 0.000 0.928 80 V CB 2.972 35.049 31.823 0.424 0.000 1.007 80 V HN 1.103 9.330 8.190 0.244 0.110 0.437 81 K N 2.069 122.736 120.400 0.446 0.000 2.385 81 K HA 0.596 5.296 4.320 0.339 -0.176 0.248 81 K C -0.848 175.877 176.600 0.208 0.000 0.955 81 K CA -2.784 53.700 56.287 0.330 0.000 0.816 81 K CB 4.424 36.897 32.500 -0.045 0.000 1.250 81 K HN 0.269 8.854 8.250 0.559 0.000 0.434 82 E N 5.836 125.940 120.200 -0.160 0.000 2.415 82 E HA 0.089 3.751 4.350 -1.436 -0.174 0.260 82 E C 0.108 176.623 176.600 -0.142 0.000 1.016 82 E CA 0.614 56.650 56.400 -0.608 0.000 0.924 82 E CB 0.628 30.106 29.700 -0.371 0.000 0.961 82 E HN -0.023 8.356 8.360 0.032 0.000 0.459 83 T N 3.828 118.240 114.554 -0.236 0.000 2.881 83 T HA 0.127 4.447 4.350 -0.049 0.000 0.278 83 T C 0.571 175.196 174.700 -0.125 0.000 0.982 83 T CA -2.017 59.978 62.100 -0.176 0.000 0.989 83 T CB 1.531 70.189 68.868 -0.349 0.000 1.058 83 T HN 0.546 8.544 8.240 -0.402 0.000 0.529 84 V N -5.977 113.883 119.914 -0.090 0.000 2.759 84 V HA -0.087 4.007 4.120 -0.043 0.000 0.256 84 V C 0.033 176.084 176.094 -0.071 0.000 1.080 84 V CA 1.022 63.286 62.300 -0.059 0.000 1.101 84 V CB -0.349 31.451 31.823 -0.040 0.000 0.698 84 V HN -0.112 8.018 8.190 -0.099 0.000 0.477 85 c N 2.977 121.519 118.600 -0.097 0.000 2.388 85 c HA 0.472 5.006 4.570 -0.059 0.000 0.362 85 c C -1.205 172.840 174.090 -0.075 0.000 1.266 85 c CA -1.967 54.315 56.329 -0.079 0.000 2.028 85 c CB 0.447 42.903 42.510 -0.090 0.000 2.440 85 c HN -0.030 8.085 8.230 -0.129 0.038 0.547 86 P HA 0.256 4.830 4.420 -0.032 -0.173 0.289 86 P C -1.579 175.709 177.300 -0.019 0.000 1.299 86 P CA -0.749 62.334 63.100 -0.029 0.000 0.766 86 P CB 1.431 33.122 31.700 -0.014 0.000 1.226 87 R N -1.487 119.016 120.500 0.004 0.000 2.621 87 R HA 0.452 4.862 4.340 0.001 -0.068 0.292 87 R C -2.208 174.100 176.300 0.014 0.000 0.969 87 R CA -2.695 53.413 56.100 0.013 0.000 0.887 87 R CB 2.479 32.805 30.300 0.044 0.000 1.180 87 R HN -0.134 8.144 8.270 0.013 0.000 0.450 88 P HA 0.292 4.714 4.420 0.003 0.000 0.290 88 P C -1.117 176.177 177.300 -0.010 0.000 1.275 88 P CA -0.754 62.346 63.100 0.001 0.000 0.841 88 P CB 0.793 32.494 31.700 0.002 0.000 1.042 89 T N 3.063 117.606 114.554 -0.019 0.000 2.927 89 T HA 0.128 4.464 4.350 -0.023 0.000 0.281 89 T C 0.482 175.167 174.700 -0.024 0.000 0.998 89 T CA -0.709 61.375 62.100 -0.027 0.000 1.019 89 T CB 1.481 70.324 68.868 -0.042 0.000 1.061 89 T HN 0.080 8.307 8.240 -0.021 0.000 0.518 90 R N 2.889 123.374 120.500 -0.024 0.000 2.094 90 R HA -0.156 4.174 4.340 -0.017 0.000 0.239 90 R C -0.015 176.270 176.300 -0.025 0.000 1.137 90 R CA 2.169 58.257 56.100 -0.021 0.000 0.943 90 R CB -0.002 30.285 30.300 -0.021 0.000 0.850 90 R HN 0.316 8.571 8.270 -0.025 0.000 0.433 91 Q N -3.511 116.270 119.800 -0.032 0.000 2.199 91 Q HA 0.391 4.713 4.340 -0.031 0.000 0.205 91 Q C -2.341 173.632 176.000 -0.045 0.000 1.001 91 Q CA -2.501 53.280 55.803 -0.036 0.000 1.019 91 Q CB 1.127 29.841 28.738 -0.040 0.000 1.132 91 Q HN -0.213 8.036 8.270 -0.035 0.000 0.530 92 P HA 0.176 4.566 4.420 -0.051 0.000 0.273 92 P C -1.372 175.877 177.300 -0.086 0.000 1.250 92 P CA -1.519 61.544 63.100 -0.061 0.000 0.793 92 P CB -0.119 31.544 31.700 -0.061 0.000 1.011 93 P HA -0.112 4.218 4.420 -0.149 0.000 0.221 93 P C 1.465 178.632 177.300 -0.221 0.000 1.150 93 P CA 2.042 65.050 63.100 -0.154 0.000 0.800 93 P CB 0.135 31.756 31.700 -0.133 0.000 0.787 94 E N -2.575 117.519 120.200 -0.177 0.000 2.110 94 E HA -0.336 3.863 4.350 -0.252 0.000 0.193 94 E C 0.870 177.378 176.600 -0.154 0.000 0.988 94 E CA 2.457 58.748 56.400 -0.182 0.000 0.804 94 E CB -1.076 28.556 29.700 -0.112 0.000 0.745 94 E HN 0.180 8.433 8.360 -0.134 0.026 0.458 95 L N -2.700 118.453 121.223 -0.118 0.000 2.187 95 L HA -0.196 4.100 4.340 -0.073 0.000 0.213 95 L C 0.249 177.057 176.870 -0.103 0.000 1.100 95 L CA 1.289 56.074 54.840 -0.090 0.000 0.765 95 L CB 0.372 42.388 42.059 -0.071 0.000 0.904 95 L HN -0.670 7.482 8.230 -0.109 0.012 0.437 96 c N -2.732 115.783 118.600 -0.142 0.000 2.411 96 c HA -0.016 4.494 4.570 -0.100 0.000 0.358 96 c C -0.942 173.039 174.090 -0.181 0.000 1.349 96 c CA 0.138 56.382 56.329 -0.142 0.000 2.326 96 c CB 0.933 43.353 42.510 -0.150 0.000 2.166 96 c HN -0.526 7.472 8.230 -0.163 0.134 0.609 97 D N -0.229 120.089 120.400 -0.136 0.000 2.403 97 D HA -0.048 4.553 4.640 -0.065 0.000 0.278 97 D C -1.191 175.017 176.300 -0.154 0.000 1.230 97 D CA 0.463 54.408 54.000 -0.092 0.000 1.062 97 D CB 1.293 42.079 40.800 -0.023 0.000 1.119 97 D HN 0.131 8.438 8.370 -0.106 0.000 0.557 98 F N -2.095 117.832 119.950 -0.038 0.000 2.556 98 F HA 0.072 4.560 4.527 -0.064 0.000 0.314 98 F C -1.088 174.685 175.800 -0.045 0.000 1.106 98 F CA -1.334 56.638 58.000 -0.046 0.000 0.911 98 F CB 3.775 42.757 39.000 -0.030 0.000 1.190 98 F HN -0.121 8.274 8.300 0.158 0.000 0.448 99 K N 4.308 124.866 120.400 0.263 0.000 2.299 99 K HA 0.301 4.667 4.320 0.077 0.000 0.268 99 K C 0.087 176.721 176.600 0.057 0.000 1.075 99 K CA -0.909 55.439 56.287 0.101 0.000 0.936 99 K CB 0.519 33.046 32.500 0.045 0.000 1.228 99 K HN 0.530 9.000 8.250 0.368 0.000 0.454 100 E N 5.719 125.932 120.200 0.022 0.000 2.265 100 E HA -0.341 3.969 4.350 -0.066 0.000 0.196 100 E C 0.751 177.346 176.600 -0.008 0.000 0.996 100 E CA 3.319 59.705 56.400 -0.022 0.000 0.832 100 E CB -0.087 29.600 29.700 -0.021 0.000 0.756 100 E HN 0.601 8.982 8.360 0.035 0.000 0.491 101 N N -3.731 114.974 118.700 0.008 0.000 2.467 101 N HA -0.104 4.641 4.740 0.009 0.000 0.184 101 N C 0.829 176.352 175.510 0.022 0.000 1.106 101 N CA 0.330 53.387 53.050 0.012 0.000 0.892 101 N CB -0.116 38.378 38.487 0.013 0.000 0.969 101 N HN 0.073 8.427 8.380 0.014 0.035 0.454 102 G N -0.532 108.283 108.800 0.025 0.000 2.651 102 G HA2 0.075 4.060 3.960 0.041 0.000 0.260 102 G HA3 0.075 4.046 3.960 0.019 0.000 0.260 102 G C -2.113 172.834 174.900 0.078 0.000 1.216 102 G CA -0.414 44.710 45.100 0.040 0.000 0.913 102 G HN -0.204 7.901 8.290 0.021 0.198 0.535 103 R N -1.244 119.345 120.500 0.148 0.000 2.457 103 R HA 0.087 4.488 4.340 0.102 0.000 0.284 103 R C -1.085 175.359 176.300 0.240 0.000 1.024 103 R CA -0.483 55.716 56.100 0.166 0.000 1.025 103 R CB 1.453 31.854 30.300 0.169 0.000 1.063 103 R HN -0.595 7.977 8.270 0.179 -0.195 0.493 104 V N 1.430 121.432 119.914 0.148 0.000 2.581 104 V HA 0.842 5.319 4.120 0.240 -0.213 0.303 104 V C -0.583 175.569 176.094 0.096 0.000 1.041 104 V CA -1.488 60.902 62.300 0.150 0.000 0.907 104 V CB 2.332 34.198 31.823 0.071 0.000 0.994 104 V HN 0.389 8.636 8.190 0.096 0.000 0.442 105 K N 4.503 124.958 120.400 0.093 0.000 2.371 105 K HA 0.408 4.826 4.320 -0.006 -0.103 0.251 105 K C -2.453 174.157 176.600 0.016 0.000 0.934 105 K CA -1.497 54.795 56.287 0.008 0.000 0.798 105 K CB 4.574 37.024 32.500 -0.083 0.000 1.204 105 K HN 0.809 9.158 8.250 0.164 0.000 0.427 106 Q N 4.924 124.704 119.800 -0.033 0.000 2.456 106 Q HA 0.375 4.853 4.340 -0.047 -0.166 0.234 106 Q C -0.769 175.116 176.000 -0.191 0.000 1.061 106 Q CA -0.855 54.900 55.803 -0.080 0.000 0.896 106 Q CB 0.627 29.326 28.738 -0.065 0.000 1.233 106 Q HN 0.508 8.606 8.270 -0.041 0.147 0.506 107 c N 8.543 126.947 118.600 -0.327 0.000 2.464 107 c HA 0.216 4.794 4.570 -0.267 -0.168 0.370 107 c C -0.963 172.675 174.090 -0.754 0.000 1.267 107 c CA -0.144 55.902 56.329 -0.471 0.000 1.781 107 c CB -1.750 40.542 42.510 -0.363 0.000 2.431 107 c HN 0.539 8.613 8.230 -0.261 0.000 0.556 108 V N 2.487 122.163 119.914 -0.397 0.000 2.709 108 V HA 1.115 5.170 4.120 -0.394 -0.172 0.308 108 V C -1.603 174.400 176.094 -0.152 0.000 1.062 108 V CA -3.119 59.003 62.300 -0.297 0.000 0.901 108 V CB 2.898 34.608 31.823 -0.190 0.000 1.003 108 V HN 0.908 8.823 8.190 -0.264 0.116 0.425 109 G N 2.401 111.150 108.800 -0.085 0.000 2.489 109 G HA2 0.561 4.503 3.960 -0.030 0.000 0.305 109 G HA3 0.561 4.620 3.960 -0.023 -0.113 0.305 109 G C -2.943 171.968 174.900 0.019 0.000 1.311 109 G CA 0.709 45.793 45.100 -0.027 0.000 0.813 109 G HN 0.827 9.072 8.290 -0.074 0.000 0.480 110 T N -0.299 114.270 114.554 0.025 0.000 2.848 110 T HA 0.767 5.336 4.350 0.067 -0.178 0.285 110 T C -1.105 173.621 174.700 0.043 0.000 0.995 110 T CA -1.760 60.366 62.100 0.044 0.000 0.970 110 T CB 2.114 70.999 68.868 0.028 0.000 0.976 110 T HN -0.282 7.966 8.240 0.014 0.000 0.441 111 V N -1.144 118.804 119.914 0.057 0.000 2.851 111 V HA 0.535 4.673 4.120 0.030 0.000 0.307 111 V C -0.538 175.580 176.094 0.040 0.000 1.129 111 V CA -2.800 59.525 62.300 0.041 0.000 0.932 111 V CB 2.881 34.728 31.823 0.041 0.000 1.024 111 V HN 0.714 8.845 8.190 0.079 0.106 0.426 112 T N 4.069 118.637 114.554 0.024 0.000 2.900 112 T HA -0.146 4.351 4.350 0.028 -0.130 0.307 112 T C 0.268 174.972 174.700 0.007 0.000 1.065 112 T CA 0.141 62.252 62.100 0.018 0.000 1.105 112 T CB 0.698 69.571 68.868 0.007 0.000 0.979 112 T HN 0.186 8.437 8.240 0.018 0.000 0.544 113 L N 3.647 124.874 121.223 0.007 0.000 2.408 113 L HA 0.165 4.490 4.340 -0.024 0.000 0.215 113 L C 0.466 177.302 176.870 -0.056 0.000 1.081 113 L CA 1.066 55.897 54.840 -0.015 0.000 0.840 113 L CB 0.433 42.502 42.059 0.016 0.000 1.002 113 L HN 0.685 8.926 8.230 0.017 0.000 0.468 114 D N -1.338 119.036 120.400 -0.043 0.000 2.214 114 D HA -0.010 4.566 4.640 -0.106 0.000 0.217 114 D C 0.800 177.057 176.300 -0.071 0.000 0.973 114 D CA 2.850 56.810 54.000 -0.066 0.000 0.880 114 D CB 0.833 41.617 40.800 -0.026 0.000 1.031 114 D HN -0.662 7.696 8.370 -0.020 0.000 0.468 115 Q N 0.353 120.131 119.800 -0.036 0.000 3.035 115 Q HA 0.130 4.452 4.340 -0.030 0.000 0.354 115 Q C -0.479 175.507 176.000 -0.023 0.000 1.247 115 Q CA -1.505 54.283 55.803 -0.026 0.000 1.068 115 Q CB -0.658 28.075 28.738 -0.008 0.000 1.424 115 Q HN -0.672 7.584 8.270 -0.023 0.000 0.486 116 I N 3.019 123.566 120.570 -0.038 0.000 2.919 116 I HA -0.320 3.957 4.170 -0.018 -0.118 0.299 116 I C -0.047 176.063 176.117 -0.012 0.000 1.221 116 I CA 1.565 62.849 61.300 -0.026 0.000 1.424 116 I CB -0.229 37.747 38.000 -0.040 0.000 1.358 116 I HN -0.629 7.491 8.210 -0.063 0.052 0.551 117 K N 8.007 128.405 120.400 -0.003 0.000 2.395 117 K HA 0.355 4.676 4.320 0.001 0.000 0.245 117 K C -1.875 174.728 176.600 0.005 0.000 1.017 117 K CA -1.287 55.001 56.287 0.001 0.000 0.852 117 K CB 2.761 35.263 32.500 0.003 0.000 1.311 117 K HN -0.033 8.216 8.250 -0.001 0.000 0.452 118 D N -1.496 118.907 120.400 0.005 0.000 2.477 118 D HA 0.344 5.059 4.640 0.009 -0.069 0.234 118 D C -1.800 174.504 176.300 0.006 0.000 1.048 118 D CA -1.936 52.068 54.000 0.007 0.000 0.959 118 D CB 1.401 42.206 40.800 0.007 0.000 1.408 118 D HN 0.063 8.436 8.370 0.005 0.000 0.496 119 P HA 0.217 4.643 4.420 0.009 0.000 0.276 119 P C -1.332 175.975 177.300 0.011 0.000 1.252 119 P CA -0.496 62.609 63.100 0.009 0.000 0.802 119 P CB 1.311 33.015 31.700 0.007 0.000 1.035 120 L N -2.800 118.433 121.223 0.016 0.000 2.407 120 L HA 0.192 4.545 4.340 0.021 0.000 0.282 120 L C -0.149 176.731 176.870 0.016 0.000 1.110 120 L CA 0.086 54.940 54.840 0.022 0.000 0.863 120 L CB -0.750 41.331 42.059 0.036 0.000 1.207 120 L HN 0.235 8.475 8.230 0.017 0.000 0.454 121 D N 5.972 126.379 120.400 0.012 0.000 2.541 121 D HA 0.053 4.693 4.640 0.000 0.000 0.231 121 D C -1.186 175.112 176.300 -0.003 0.000 1.163 121 D CA 1.121 55.123 54.000 0.003 0.000 1.077 121 D CB -1.618 39.184 40.800 0.003 0.000 1.110 121 D HN 0.311 8.689 8.370 0.014 0.000 0.499 122 I N -2.398 118.167 120.570 -0.009 0.000 2.647 122 I HA 0.603 4.846 4.170 -0.040 -0.096 0.295 122 I C -1.526 174.561 176.117 -0.049 0.000 1.078 122 I CA -1.744 59.535 61.300 -0.034 0.000 1.048 122 I CB 3.568 41.550 38.000 -0.029 0.000 1.239 122 I HN -0.258 7.919 8.210 -0.004 0.031 0.421 123 T N 6.681 121.192 114.554 -0.071 0.000 2.855 123 T HA 0.355 4.672 4.350 -0.056 0.000 0.281 123 T C -1.028 173.612 174.700 -0.100 0.000 1.007 123 T CA -0.838 61.220 62.100 -0.070 0.000 1.009 123 T CB 2.171 71.005 68.868 -0.057 0.000 0.983 123 T HN 0.745 8.854 8.240 -0.081 0.083 0.455 124 c N 5.426 123.972 118.600 -0.089 0.000 2.298 124 c HA 0.549 5.200 4.570 -0.135 -0.162 0.323 124 c C -0.650 173.391 174.090 -0.082 0.000 1.284 124 c CA -1.080 55.187 56.329 -0.104 0.000 1.577 124 c CB 0.266 42.717 42.510 -0.099 0.000 2.249 124 c HN 0.615 8.801 8.230 -0.073 0.000 0.497 125 N N 4.933 123.586 118.700 -0.077 0.000 2.469 125 N HA 0.101 4.811 4.740 -0.050 0.000 0.253 125 N C -1.149 174.336 175.510 -0.042 0.000 0.970 125 N CA -1.051 51.967 53.050 -0.054 0.000 0.940 125 N CB 1.713 40.171 38.487 -0.050 0.000 1.128 125 N HN 0.480 8.698 8.380 -0.091 0.107 0.503 126 E N 6.017 126.195 120.200 -0.036 0.000 2.694 126 E HA -0.285 4.203 4.350 -0.017 -0.148 0.250 126 E C -1.088 175.507 176.600 -0.007 0.000 0.963 126 E CA 1.256 57.645 56.400 -0.019 0.000 0.949 126 E CB 0.215 29.907 29.700 -0.015 0.000 0.911 126 E HN 0.447 8.783 8.360 -0.040 0.000 0.500 127 V N 6.225 126.142 119.914 0.005 0.000 2.398 127 V HA 0.133 4.252 4.120 -0.001 0.000 0.286 127 V C -1.226 174.875 176.094 0.011 0.000 1.026 127 V CA -1.012 61.291 62.300 0.005 0.000 0.868 127 V CB 1.640 33.468 31.823 0.008 0.000 0.982 127 V HN 0.548 8.622 8.190 0.014 0.125 0.443 128 Q N 8.151 127.954 119.800 0.006 0.000 2.294 128 Q HA -0.006 4.341 4.340 0.012 0.000 0.257 128 Q C -0.389 175.612 176.000 0.003 0.000 0.955 128 Q CA 0.115 55.923 55.803 0.007 0.000 0.936 128 Q CB 0.604 29.345 28.738 0.004 0.000 1.188 128 Q HN 0.275 8.547 8.270 0.003 0.000 0.420 129 G N 6.784 115.585 108.800 0.001 0.000 4.332 129 G HA2 0.369 4.326 3.960 -0.006 0.000 0.321 129 G HA3 0.369 4.322 3.960 -0.011 0.000 0.321 129 G C -1.701 173.194 174.900 -0.009 0.000 1.439 129 G CA 0.104 45.200 45.100 -0.007 0.000 0.900 129 G HN 0.377 8.670 8.290 0.005 0.000 0.515 130 V N 0.000 119.911 119.914 -0.005 0.000 2.409 130 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 130 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 130 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 130 V HN 0.000 8.188 8.190 -0.003 0.000 0.556