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 1lm0_1_A DATA FIRST_RESID 32 DATA SEQUENCE SNLNLFYTPS EIVNGKTDTG VKPEAGQRIR VGGMVTVGSM VRDPNSLHVQ DATA SEQUENCE FAVHDSLGGE ILVTYDDLLP DLFREGQGIV AQGVLGEDGK LAATEVLAKH DATA SEQUENCE D 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 32 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 32 S C 0.000 174.589 174.600 -0.019 0.000 1.055 32 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 32 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 33 N N 2.284 120.970 118.700 -0.023 0.000 2.470 33 N HA 0.181 4.901 4.740 -0.032 0.000 0.268 33 N C -0.745 174.744 175.510 -0.036 0.000 1.136 33 N CA 0.079 53.111 53.050 -0.031 0.000 0.961 33 N CB 0.635 39.102 38.487 -0.034 0.000 1.067 33 N HN -0.025 8.342 8.380 -0.020 0.000 0.468 34 L N 1.729 122.927 121.223 -0.042 0.000 2.468 34 L HA -0.092 4.226 4.340 -0.037 0.000 0.253 34 L C -0.201 176.625 176.870 -0.074 0.000 1.237 34 L CA 0.634 55.445 54.840 -0.048 0.000 0.823 34 L CB 0.669 42.701 42.059 -0.045 0.000 1.124 34 L HN 0.240 8.445 8.230 -0.042 0.000 0.504 35 N N -0.645 117.999 118.700 -0.093 0.000 2.616 35 N HA 0.188 4.813 4.740 -0.191 0.000 0.281 35 N C -1.921 173.460 175.510 -0.216 0.000 1.145 35 N CA -0.643 52.306 53.050 -0.169 0.000 0.919 35 N CB 0.263 38.660 38.487 -0.149 0.000 1.509 35 N HN 0.173 8.512 8.380 -0.069 0.000 0.537 36 L N -4.410 116.643 121.223 -0.284 0.000 2.506 36 L HA 0.506 4.734 4.340 -0.187 0.000 0.257 36 L C -2.071 174.665 176.870 -0.223 0.000 0.964 36 L CA -1.898 52.829 54.840 -0.188 0.000 0.836 36 L CB 3.410 45.486 42.059 0.029 0.000 1.384 36 L HN -0.597 7.462 8.230 -0.284 0.000 0.410 37 F N -0.220 119.830 119.950 0.168 0.000 2.410 37 F HA 0.722 5.538 4.527 0.159 -0.194 0.349 37 F C 0.185 176.124 175.800 0.232 0.000 1.117 37 F CA -0.867 57.230 58.000 0.162 0.000 1.104 37 F CB 1.071 40.123 39.000 0.087 0.000 1.122 37 F HN 0.115 8.600 8.300 0.308 0.000 0.483 38 Y N 3.627 124.035 120.300 0.181 0.000 2.545 38 Y HA 0.335 4.951 4.550 0.110 0.000 0.348 38 Y C -0.834 175.133 175.900 0.111 0.000 1.002 38 Y CA -0.925 57.244 58.100 0.115 0.000 1.039 38 Y CB 5.313 43.813 38.460 0.068 0.000 1.271 38 Y HN 0.999 9.522 8.280 0.406 0.000 0.467 39 T N 5.994 120.628 114.554 0.133 0.000 2.870 39 T HA 0.492 5.078 4.350 0.089 -0.182 0.300 39 T C -0.691 174.101 174.700 0.153 0.000 0.989 39 T CA -1.486 60.675 62.100 0.102 0.000 1.139 39 T CB -0.136 68.747 68.868 0.025 0.000 0.920 39 T HN 0.648 8.859 8.240 -0.048 0.000 0.537 40 P HA -0.161 4.347 4.420 0.146 0.000 0.214 40 P C -0.065 177.309 177.300 0.124 0.000 1.163 40 P CA 2.125 65.309 63.100 0.140 0.000 0.883 40 P CB -0.155 31.635 31.700 0.149 0.000 0.788 41 S N -2.358 113.410 115.700 0.114 0.000 2.387 41 S HA -0.263 4.263 4.470 0.102 0.005 0.230 41 S C 1.216 175.871 174.600 0.093 0.000 1.035 41 S CA 2.855 61.116 58.200 0.101 0.000 1.014 41 S CB -0.577 62.679 63.200 0.094 0.000 0.836 41 S HN 0.260 8.636 8.310 0.110 0.000 0.466 42 E N 1.731 121.996 120.200 0.107 0.000 2.017 42 E HA -0.215 4.195 4.350 0.101 0.000 0.193 42 E C 2.722 179.400 176.600 0.129 0.000 0.997 42 E CA 2.476 58.952 56.400 0.128 0.000 0.804 42 E CB 0.061 29.865 29.700 0.172 0.000 0.757 42 E HN -0.793 7.502 8.360 0.113 0.133 0.448 43 I N -5.174 115.482 120.570 0.143 0.000 3.518 43 I HA -0.093 4.120 4.170 0.073 0.000 0.305 43 I C -0.490 175.664 176.117 0.061 0.000 1.204 43 I CA 1.127 62.483 61.300 0.092 0.000 1.211 43 I CB -1.754 36.297 38.000 0.085 0.000 1.018 43 I HN -0.324 7.990 8.210 0.173 0.000 0.500 44 V N 1.523 121.474 119.914 0.062 0.000 3.204 44 V HA -0.036 4.104 4.120 0.033 0.000 0.218 44 V C -0.409 175.707 176.094 0.037 0.000 1.159 44 V CA 0.604 62.930 62.300 0.044 0.000 1.282 44 V CB 1.454 33.306 31.823 0.049 0.000 1.225 44 V HN -0.263 7.834 8.190 0.073 0.136 0.509 45 N N 0.426 119.151 118.700 0.042 0.000 2.412 45 N HA -0.252 4.505 4.740 0.028 0.000 0.279 45 N C 0.359 175.889 175.510 0.033 0.000 1.287 45 N CA 1.415 54.486 53.050 0.035 0.000 0.948 45 N CB -0.991 37.519 38.487 0.038 0.000 1.255 45 N HN -0.756 7.655 8.380 0.051 0.000 0.485 46 G N 4.149 112.963 108.800 0.023 0.000 2.256 46 G HA2 -0.396 3.572 3.960 0.013 0.000 0.272 46 G HA3 -0.396 3.577 3.960 0.021 0.000 0.272 46 G C -1.238 173.673 174.900 0.017 0.000 1.076 46 G CA 0.933 46.044 45.100 0.019 0.000 0.882 46 G HN 0.315 8.616 8.290 0.019 0.000 0.497 47 K N -1.945 118.463 120.400 0.013 0.000 3.668 47 K HA 0.400 4.718 4.320 -0.003 0.000 0.305 47 K C 0.286 176.882 176.600 -0.006 0.000 1.158 47 K CA -0.018 56.272 56.287 0.004 0.000 1.442 47 K CB 1.111 33.620 32.500 0.015 0.000 3.241 47 K HN -0.614 7.644 8.250 0.013 0.000 0.985 48 T N 1.317 115.867 114.554 -0.006 0.000 2.732 48 T HA -0.301 4.038 4.350 -0.019 0.000 0.261 48 T C 1.691 176.386 174.700 -0.007 0.000 1.040 48 T CA 4.364 66.457 62.100 -0.012 0.000 1.145 48 T CB -0.105 68.755 68.868 -0.014 0.000 0.866 48 T HN 0.006 8.248 8.240 0.002 0.000 0.427 49 D N 1.155 121.555 120.400 -0.000 0.000 2.133 49 D HA -0.220 4.418 4.640 -0.003 0.000 0.192 49 D C 1.238 177.538 176.300 -0.001 0.000 1.001 49 D CA 2.894 56.894 54.000 0.001 0.000 0.844 49 D CB -0.051 40.754 40.800 0.007 0.000 0.944 49 D HN 0.014 8.387 8.370 0.005 0.000 0.447 50 T N -2.929 111.625 114.554 0.001 0.000 3.060 50 T HA 0.052 4.402 4.350 -0.000 0.000 0.249 50 T C -0.079 174.619 174.700 -0.003 0.000 1.079 50 T CA 0.107 62.207 62.100 0.000 0.000 1.013 50 T CB 0.704 69.575 68.868 0.005 0.000 0.975 50 T HN -0.434 7.812 8.240 0.004 -0.004 0.518 51 G N 2.724 111.520 108.800 -0.007 0.000 2.395 51 G HA2 -0.272 3.736 3.960 -0.015 0.000 0.300 51 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.300 51 G C 0.116 175.010 174.900 -0.010 0.000 0.998 51 G CA 1.444 46.537 45.100 -0.011 0.000 1.046 51 G HN -0.324 7.743 8.290 -0.007 0.219 0.513 52 V N -6.509 113.400 119.914 -0.008 0.000 2.521 52 V HA -0.055 4.061 4.120 -0.007 0.000 0.239 52 V C 0.768 176.856 176.094 -0.011 0.000 1.053 52 V CA 1.097 63.393 62.300 -0.007 0.000 1.073 52 V CB 0.895 32.717 31.823 -0.001 0.000 0.746 52 V HN -0.579 7.607 8.190 -0.007 0.000 0.476 53 K N 0.277 120.669 120.400 -0.014 0.000 2.218 53 K HA 0.343 4.653 4.320 -0.017 0.000 0.214 53 K C -1.195 175.383 176.600 -0.037 0.000 1.033 53 K CA 0.475 56.749 56.287 -0.021 0.000 0.949 53 K CB -1.219 31.272 32.500 -0.015 0.000 0.993 53 K HN 0.204 8.447 8.250 -0.012 0.000 0.464 54 P HA 0.215 4.593 4.420 -0.069 0.000 0.277 54 P C -1.870 175.402 177.300 -0.045 0.000 1.276 54 P CA -0.379 62.682 63.100 -0.064 0.000 0.788 54 P CB 0.966 32.612 31.700 -0.089 0.000 1.114 55 E N -3.673 116.499 120.200 -0.046 0.000 2.407 55 E HA 0.103 4.434 4.350 -0.031 0.000 0.279 55 E C -1.540 175.037 176.600 -0.038 0.000 1.012 55 E CA -1.090 55.288 56.400 -0.036 0.000 0.800 55 E CB 2.770 32.451 29.700 -0.031 0.000 1.276 55 E HN 0.033 8.359 8.360 -0.055 0.000 0.452 56 A N 2.089 124.889 122.820 -0.032 0.000 2.492 56 A HA -0.227 4.139 4.320 -0.037 -0.068 0.254 56 A C -0.395 177.169 177.584 -0.033 0.000 1.091 56 A CA 1.399 53.416 52.037 -0.033 0.000 0.768 56 A CB -0.705 18.278 19.000 -0.029 0.000 1.028 56 A HN 0.550 8.683 8.150 -0.028 0.000 0.498 57 G N 4.162 112.940 108.800 -0.037 0.000 3.134 57 G HA2 -0.188 3.752 3.960 -0.033 0.000 0.195 57 G HA3 -0.188 3.752 3.960 -0.033 0.000 0.195 57 G C -0.629 174.247 174.900 -0.041 0.000 1.054 57 G CA -0.012 45.066 45.100 -0.036 0.000 0.828 57 G HN 0.700 8.869 8.290 -0.039 0.097 0.462 58 Q N 1.326 121.097 119.800 -0.048 0.000 2.293 58 Q HA 0.107 4.416 4.340 -0.052 0.000 0.251 58 Q C -0.835 175.129 176.000 -0.061 0.000 0.930 58 Q CA -0.471 55.298 55.803 -0.057 0.000 0.893 58 Q CB 1.010 29.707 28.738 -0.069 0.000 1.215 58 Q HN -0.602 7.638 8.270 -0.049 0.000 0.425 59 R N 4.614 125.076 120.500 -0.063 0.000 2.254 59 R HA 0.434 4.905 4.340 -0.060 -0.168 0.318 59 R C -0.420 175.829 176.300 -0.086 0.000 1.031 59 R CA -0.176 55.884 56.100 -0.067 0.000 0.905 59 R CB 0.704 30.967 30.300 -0.061 0.000 1.050 59 R HN 0.266 8.499 8.270 -0.061 0.000 0.456 60 I N -0.094 120.424 120.570 -0.086 0.000 3.354 60 I HA 0.463 4.553 4.170 -0.132 0.000 0.316 60 I C -2.504 173.555 176.117 -0.096 0.000 1.182 60 I CA -2.072 59.165 61.300 -0.106 0.000 0.942 60 I CB 4.703 42.638 38.000 -0.109 0.000 1.299 60 I HN 0.875 9.044 8.210 -0.068 0.000 0.473 61 R N -1.168 119.264 120.500 -0.114 0.000 2.439 61 R HA 0.692 5.199 4.340 0.007 -0.163 0.310 61 R C -1.382 174.999 176.300 0.135 0.000 0.955 61 R CA -1.703 54.365 56.100 -0.054 0.000 0.853 61 R CB 2.430 32.497 30.300 -0.389 0.000 1.171 61 R HN 0.650 8.852 8.270 -0.114 0.000 0.449 62 V N 5.694 125.720 119.914 0.187 0.000 2.530 62 V HA 0.554 4.983 4.120 0.233 -0.170 0.282 62 V C -1.847 174.422 176.094 0.291 0.000 1.048 62 V CA -1.722 60.717 62.300 0.232 0.000 0.997 62 V CB 2.080 34.022 31.823 0.199 0.000 0.987 62 V HN 0.757 9.053 8.190 0.177 0.000 0.477 63 G N 6.591 115.549 108.800 0.262 0.000 2.723 63 G HA2 0.724 4.978 3.960 0.205 0.000 0.295 63 G HA3 0.724 4.816 3.960 0.219 0.000 0.295 63 G C -2.554 172.413 174.900 0.112 0.000 1.464 63 G CA -0.578 44.645 45.100 0.206 0.000 1.012 63 G HN 0.811 9.246 8.290 0.241 0.000 0.522 64 G N 2.606 111.447 108.800 0.068 0.000 2.427 64 G HA2 0.725 4.667 3.960 -0.031 0.000 0.306 64 G HA3 0.725 4.695 3.960 0.017 0.000 0.306 64 G C -2.790 172.073 174.900 -0.060 0.000 1.280 64 G CA 0.623 45.722 45.100 -0.002 0.000 0.837 64 G HN 0.063 8.399 8.290 0.075 0.000 0.482 65 M N -2.646 116.850 119.600 -0.175 0.000 2.238 65 M HA 0.657 5.185 4.480 -0.167 -0.148 0.350 65 M C -1.714 174.481 176.300 -0.174 0.000 1.138 65 M CA -0.568 54.595 55.300 -0.228 0.000 1.040 65 M CB 2.614 35.037 32.600 -0.295 0.000 1.639 65 M HN 0.472 8.614 8.290 -0.246 0.000 0.451 66 V N 5.016 124.890 119.914 -0.067 0.000 2.498 66 V HA 0.114 4.368 4.120 0.224 0.000 0.279 66 V C -0.966 175.213 176.094 0.141 0.000 1.048 66 V CA -0.955 61.398 62.300 0.089 0.000 0.967 66 V CB 2.236 34.078 31.823 0.033 0.000 0.988 66 V HN 0.488 8.591 8.190 -0.145 0.000 0.473 67 T N 9.615 124.334 114.554 0.274 0.000 2.904 67 T HA 0.057 4.556 4.350 0.249 0.000 0.290 67 T C 1.257 176.026 174.700 0.115 0.000 1.018 67 T CA 0.369 62.601 62.100 0.220 0.000 1.075 67 T CB 1.334 70.284 68.868 0.136 0.000 0.986 67 T HN -0.361 8.065 8.240 0.311 0.000 0.523 68 V N 7.271 127.229 119.914 0.073 0.000 2.278 68 V HA -0.282 3.856 4.120 0.030 0.000 0.251 68 V C 0.527 176.649 176.094 0.048 0.000 1.062 68 V CA 3.108 65.433 62.300 0.043 0.000 1.038 68 V CB 0.301 32.140 31.823 0.027 0.000 0.646 68 V HN 0.503 8.740 8.190 0.078 0.000 0.447 69 G N -3.869 104.960 108.800 0.048 0.000 3.448 69 G HA2 0.097 4.082 3.960 0.042 0.000 0.261 69 G HA3 0.097 4.077 3.960 0.033 0.000 0.261 69 G C 0.175 175.114 174.900 0.065 0.000 1.173 69 G CA 0.146 45.273 45.100 0.046 0.000 0.835 69 G HN 0.067 8.383 8.290 0.044 0.000 0.534 70 S N 1.204 116.964 115.700 0.100 0.000 2.406 70 S HA -0.038 4.499 4.470 0.112 0.000 0.224 70 S C -0.112 174.579 174.600 0.151 0.000 1.030 70 S CA 2.106 60.390 58.200 0.140 0.000 0.958 70 S CB 0.543 63.872 63.200 0.214 0.000 0.811 70 S HN -0.133 8.058 8.310 0.106 0.183 0.489 71 M N 2.304 121.989 119.600 0.143 0.000 2.188 71 M HA 0.002 4.697 4.480 0.162 -0.118 0.354 71 M C -0.255 176.091 176.300 0.077 0.000 1.342 71 M CA -0.511 54.864 55.300 0.124 0.000 1.117 71 M CB -0.153 32.518 32.600 0.118 0.000 1.670 71 M HN -0.333 8.035 8.290 0.129 0.000 0.466 72 V N 0.236 120.188 119.914 0.063 0.000 2.525 72 V HA 0.567 4.709 4.120 0.037 0.000 0.299 72 V C -2.029 174.085 176.094 0.034 0.000 1.034 72 V CA -2.399 59.925 62.300 0.041 0.000 0.863 72 V CB 2.761 34.604 31.823 0.034 0.000 0.999 72 V HN 1.049 9.283 8.190 0.074 0.000 0.423 73 R N 4.718 125.236 120.500 0.031 0.000 2.598 73 R HA 0.316 4.779 4.340 0.043 -0.097 0.279 73 R C -0.872 175.454 176.300 0.043 0.000 0.984 73 R CA -1.525 54.596 56.100 0.036 0.000 0.999 73 R CB 1.485 31.801 30.300 0.026 0.000 1.114 73 R HN 0.212 8.499 8.270 0.029 0.000 0.493 74 D N 1.967 122.405 120.400 0.064 0.000 2.344 74 D HA 0.247 4.911 4.640 0.041 0.000 0.244 74 D C 0.068 176.398 176.300 0.050 0.000 1.134 74 D CA -1.851 52.186 54.000 0.061 0.000 0.930 74 D CB 0.096 40.956 40.800 0.099 0.000 1.175 74 D HN 0.263 8.687 8.370 0.089 0.000 0.437 75 P HA -0.125 4.312 4.420 0.029 0.000 0.220 75 P C 0.592 177.917 177.300 0.041 0.000 1.148 75 P CA 2.073 65.193 63.100 0.033 0.000 0.803 75 P CB 0.543 32.258 31.700 0.025 0.000 0.782 76 N N -0.569 118.166 118.700 0.058 0.000 2.096 76 N HA -0.261 4.514 4.740 0.059 0.000 0.195 76 N C 0.279 175.819 175.510 0.052 0.000 1.017 76 N CA 2.203 55.296 53.050 0.072 0.000 0.870 76 N CB -0.580 37.992 38.487 0.142 0.000 1.024 76 N HN 0.249 8.649 8.380 0.063 0.018 0.434 77 S N -7.183 108.549 115.700 0.052 0.000 3.228 77 S HA -0.397 4.165 4.470 0.036 -0.069 0.282 77 S C -0.919 173.694 174.600 0.022 0.000 1.286 77 S CA 1.365 59.586 58.200 0.034 0.000 1.066 77 S CB -0.878 62.337 63.200 0.024 0.000 1.277 77 S HN -0.084 8.123 8.310 0.065 0.142 0.661 78 L N -9.274 111.954 121.223 0.009 0.000 2.653 78 L HA 0.312 4.640 4.340 -0.020 0.000 0.230 78 L C -1.736 175.081 176.870 -0.088 0.000 1.055 78 L CA 0.131 54.936 54.840 -0.058 0.000 0.880 78 L CB 0.832 42.808 42.059 -0.138 0.000 1.195 78 L HN -0.547 7.628 8.230 0.036 0.077 0.492 79 H N -0.352 118.748 119.070 0.049 0.000 2.527 79 H HA 0.417 5.142 4.556 0.072 -0.126 0.321 79 H C -0.522 174.832 175.328 0.044 0.000 1.087 79 H CA -0.295 55.783 56.048 0.050 0.000 1.337 79 H CB 1.201 30.979 29.762 0.026 0.000 1.440 79 H HN -0.715 7.647 8.280 0.138 0.000 0.490 80 V N -0.323 119.700 119.914 0.182 0.000 2.932 80 V HA 0.643 4.935 4.120 0.070 -0.130 0.307 80 V C -2.359 173.778 176.094 0.072 0.000 1.147 80 V CA -1.631 60.722 62.300 0.089 0.000 0.951 80 V CB 3.191 35.020 31.823 0.009 0.000 1.031 80 V HN 0.975 9.304 8.190 0.231 0.000 0.426 81 Q N 0.369 120.184 119.800 0.026 0.000 2.416 81 Q HA 0.897 5.240 4.340 -0.156 -0.097 0.281 81 Q C -1.913 174.098 176.000 0.017 0.000 1.067 81 Q CA -1.684 54.086 55.803 -0.056 0.000 0.809 81 Q CB 4.419 33.117 28.738 -0.066 0.000 1.418 81 Q HN 0.824 9.114 8.270 0.033 0.000 0.411 82 F N -3.993 115.890 119.950 -0.112 0.000 2.608 82 F HA 0.804 5.509 4.527 -0.043 -0.203 0.309 82 F C -2.367 173.437 175.800 0.008 0.000 1.103 82 F CA -2.366 55.585 58.000 -0.082 0.000 0.954 82 F CB 3.403 42.269 39.000 -0.224 0.000 1.267 82 F HN 0.844 8.793 8.300 -0.585 0.000 0.444 83 A N 1.415 124.394 122.820 0.265 0.000 2.327 83 A HA 0.522 5.070 4.320 0.132 -0.149 0.283 83 A C -1.729 176.092 177.584 0.395 0.000 1.127 83 A CA -1.308 50.865 52.037 0.226 0.000 0.810 83 A CB 1.395 20.482 19.000 0.145 0.000 1.066 83 A HN 0.133 8.444 8.150 0.268 0.000 0.492 84 V N 2.113 122.240 119.914 0.354 0.000 2.971 84 V HA 0.579 5.038 4.120 0.402 -0.098 0.309 84 V C -2.423 173.857 176.094 0.310 0.000 1.130 84 V CA -2.261 60.265 62.300 0.375 0.000 0.964 84 V CB 3.865 35.959 31.823 0.451 0.000 1.029 84 V HN 0.603 8.943 8.190 0.250 0.000 0.427 85 H N 3.763 122.908 119.070 0.124 0.000 2.959 85 H HA 0.982 5.704 4.556 0.088 -0.113 0.296 85 H C -2.466 172.905 175.328 0.071 0.000 1.421 85 H CA -2.041 54.059 56.048 0.087 0.000 1.206 85 H CB 3.727 33.531 29.762 0.069 0.000 1.891 85 H HN 1.000 9.309 8.280 0.047 0.000 0.573 86 D N -2.598 117.831 120.400 0.049 0.000 2.664 86 D HA 0.494 5.028 4.640 -0.177 0.000 0.292 86 D C 0.664 177.020 176.300 0.093 0.000 1.214 86 D CA -1.354 52.629 54.000 -0.028 0.000 0.932 86 D CB 3.223 44.023 40.800 0.000 0.000 1.420 86 D HN -0.366 8.138 8.370 0.223 0.000 0.471 87 S N 0.778 116.506 115.700 0.047 0.000 2.440 87 S HA -0.223 4.297 4.470 0.083 0.000 0.240 87 S C 1.608 176.245 174.600 0.062 0.000 1.014 87 S CA 2.828 61.064 58.200 0.059 0.000 0.980 87 S CB 0.006 63.222 63.200 0.026 0.000 0.775 87 S HN 0.413 8.727 8.310 0.006 0.000 0.499 88 L N -1.393 119.865 121.223 0.058 0.000 2.549 88 L HA -0.210 4.155 4.340 0.043 0.000 0.229 88 L C 0.267 177.177 176.870 0.067 0.000 1.158 88 L CA 0.401 55.273 54.840 0.054 0.000 0.842 88 L CB 0.030 42.118 42.059 0.049 0.000 0.952 88 L HN -0.707 7.639 8.230 0.052 -0.084 0.452 89 G N -1.197 107.659 108.800 0.093 0.000 2.246 89 G HA2 -0.277 3.739 3.960 0.093 0.000 0.273 89 G HA3 -0.277 3.717 3.960 0.056 0.000 0.273 89 G C -0.369 174.571 174.900 0.067 0.000 1.055 89 G CA 0.127 45.274 45.100 0.079 0.000 0.851 89 G HN -0.320 7.870 8.290 0.122 0.173 0.500 90 G N -1.717 107.138 108.800 0.092 0.000 2.638 90 G HA2 0.061 4.056 3.960 0.058 0.000 0.302 90 G HA3 0.061 4.067 3.960 0.076 0.000 0.302 90 G C -3.218 171.754 174.900 0.119 0.000 1.365 90 G CA -0.573 44.576 45.100 0.081 0.000 0.987 90 G HN -0.769 7.596 8.290 0.125 0.000 0.495 91 E N 4.744 125.002 120.200 0.096 0.000 2.199 91 E HA 0.484 5.102 4.350 0.197 -0.150 0.265 91 E C -1.628 175.028 176.600 0.094 0.000 0.882 91 E CA -1.645 54.828 56.400 0.122 0.000 0.759 91 E CB 3.385 33.129 29.700 0.072 0.000 1.148 91 E HN 0.211 8.610 8.360 0.064 0.000 0.412 92 I N 6.451 127.087 120.570 0.110 0.000 2.441 92 I HA 0.310 4.509 4.170 0.048 0.000 0.295 92 I C -2.009 174.138 176.117 0.051 0.000 0.994 92 I CA -2.954 58.389 61.300 0.070 0.000 1.144 92 I CB 3.188 41.233 38.000 0.076 0.000 1.314 92 I HN 0.931 9.233 8.210 0.153 0.000 0.445 93 L N 7.276 128.497 121.223 -0.003 0.000 2.292 93 L HA 0.186 4.622 4.340 -0.050 -0.126 0.284 93 L C -1.071 175.705 176.870 -0.157 0.000 1.065 93 L CA -0.289 54.513 54.840 -0.064 0.000 0.806 93 L CB 1.244 43.271 42.059 -0.053 0.000 1.175 93 L HN 0.430 8.658 8.230 -0.004 0.000 0.431 94 V N 3.681 123.376 119.914 -0.365 0.000 2.555 94 V HA 0.534 4.610 4.120 -0.300 -0.136 0.302 94 V C -0.925 174.822 176.094 -0.577 0.000 1.038 94 V CA -1.684 60.295 62.300 -0.535 0.000 0.887 94 V CB 2.693 33.976 31.823 -0.900 0.000 0.991 94 V HN 1.035 8.853 8.190 -0.442 0.107 0.434 95 T N 2.922 117.293 114.554 -0.304 0.000 2.888 95 T HA 0.529 4.782 4.350 -0.162 0.000 0.284 95 T C -1.794 172.888 174.700 -0.029 0.000 1.017 95 T CA -2.050 59.959 62.100 -0.152 0.000 1.022 95 T CB 2.569 71.389 68.868 -0.080 0.000 1.013 95 T HN 0.682 8.789 8.240 -0.222 0.000 0.465 96 Y N 3.421 123.667 120.300 -0.091 0.000 2.479 96 Y HA 0.356 5.020 4.550 -0.025 -0.129 0.338 96 Y C -2.665 173.240 175.900 0.010 0.000 1.055 96 Y CA -0.662 57.420 58.100 -0.029 0.000 1.023 96 Y CB 4.392 42.849 38.460 -0.004 0.000 1.287 96 Y HN 0.860 9.221 8.280 0.136 0.000 0.447 97 D N 2.233 122.675 120.400 0.069 0.000 2.804 97 D HA 0.132 4.749 4.640 -0.039 0.000 0.308 97 D C -1.729 174.528 176.300 -0.072 0.000 1.371 97 D CA -0.868 53.114 54.000 -0.029 0.000 0.823 97 D CB 0.496 41.264 40.800 -0.054 0.000 1.126 97 D HN 0.277 8.509 8.370 -0.230 0.000 0.467 98 D N -1.780 118.707 120.400 0.144 0.000 2.692 98 D HA 0.018 4.690 4.640 0.018 -0.022 0.303 98 D C -1.822 174.633 176.300 0.260 0.000 1.278 98 D CA -1.032 53.053 54.000 0.140 0.000 0.852 98 D CB 3.213 44.076 40.800 0.104 0.000 1.375 98 D HN -0.726 7.909 8.370 0.442 0.000 0.453 99 L N 0.337 121.648 121.223 0.146 0.000 2.462 99 L HA -0.100 4.257 4.340 0.029 0.000 0.272 99 L C 0.094 176.992 176.870 0.046 0.000 1.166 99 L CA 0.580 55.463 54.840 0.072 0.000 0.880 99 L CB 0.356 42.442 42.059 0.044 0.000 1.142 99 L HN 0.050 8.345 8.230 0.108 0.000 0.473 100 L N 4.076 125.197 121.223 -0.172 0.000 2.439 100 L HA 0.130 4.151 4.340 -0.532 0.000 0.269 100 L C -0.833 176.002 176.870 -0.058 0.000 1.179 100 L CA -1.893 52.755 54.840 -0.320 0.000 0.828 100 L CB -0.099 41.711 42.059 -0.414 0.000 1.106 100 L HN 0.008 8.139 8.230 -0.164 0.000 0.467 101 P HA 0.011 4.458 4.420 0.046 0.000 0.268 101 P C -0.796 176.521 177.300 0.028 0.000 1.204 101 P CA 0.180 63.307 63.100 0.045 0.000 0.768 101 P CB 0.436 32.180 31.700 0.074 0.000 0.842 102 D N 1.610 122.021 120.400 0.018 0.000 2.882 102 D HA -0.416 4.228 4.640 0.008 0.000 0.229 102 D C -0.774 175.529 176.300 0.006 0.000 1.167 102 D CA 1.482 55.486 54.000 0.005 0.000 0.759 102 D CB -1.470 39.323 40.800 -0.011 0.000 1.088 102 D HN 0.449 8.833 8.370 0.023 0.000 0.425 103 L N -5.915 115.316 121.223 0.012 0.000 4.739 103 L HA -0.456 3.881 4.340 -0.005 0.000 0.437 103 L C -0.643 176.270 176.870 0.072 0.000 1.117 103 L CA 1.121 55.971 54.840 0.015 0.000 0.970 103 L CB -0.665 41.400 42.059 0.011 0.000 1.965 103 L HN -0.565 7.639 8.230 0.008 0.031 0.872 104 F N -2.103 117.746 119.950 -0.168 0.000 2.267 104 F HA -0.464 3.919 4.527 -0.241 0.000 0.352 104 F C -1.236 174.444 175.800 -0.200 0.000 1.111 104 F CA 1.027 58.887 58.000 -0.234 0.000 1.207 104 F CB -0.915 37.885 39.000 -0.334 0.000 1.743 104 F HN -0.191 7.957 8.300 0.077 0.198 0.776 105 R N 5.238 125.626 120.500 -0.186 0.000 2.491 105 R HA -0.003 4.288 4.340 -0.082 0.000 0.283 105 R C -0.695 175.446 176.300 -0.264 0.000 1.072 105 R CA -0.346 55.646 56.100 -0.179 0.000 1.048 105 R CB 0.767 30.945 30.300 -0.202 0.000 0.983 105 R HN 0.066 8.197 8.270 -0.232 0.000 0.450 106 E N 1.738 121.856 120.200 -0.136 0.000 2.342 106 E HA -0.077 4.193 4.350 -0.133 0.000 0.257 106 E C 0.738 177.254 176.600 -0.140 0.000 1.150 106 E CA -0.142 56.193 56.400 -0.108 0.000 0.926 106 E CB 0.260 29.954 29.700 -0.010 0.000 1.074 106 E HN -0.141 8.175 8.360 -0.074 0.000 0.449 107 G N 0.532 109.272 108.800 -0.100 0.000 2.314 107 G HA2 -0.437 3.596 3.960 -0.041 0.000 0.292 107 G HA3 -0.437 3.489 3.960 -0.057 0.000 0.292 107 G C -1.400 173.413 174.900 -0.146 0.000 1.059 107 G CA 0.545 45.596 45.100 -0.083 0.000 0.982 107 G HN 0.386 8.641 8.290 -0.058 0.000 0.505 108 Q N -3.875 115.787 119.800 -0.229 0.000 2.693 108 Q HA 0.233 4.471 4.340 -0.170 0.000 0.306 108 Q C -2.503 173.345 176.000 -0.253 0.000 0.969 108 Q CA -2.103 53.536 55.803 -0.273 0.000 0.757 108 Q CB 2.458 30.872 28.738 -0.540 0.000 1.494 108 Q HN -0.921 7.205 8.270 -0.240 0.000 0.459 109 G N -0.748 107.931 108.800 -0.201 0.000 2.502 109 G HA2 0.820 4.832 3.960 -0.171 0.000 0.311 109 G HA3 0.820 4.712 3.960 -0.114 0.000 0.311 109 G C -1.828 172.979 174.900 -0.155 0.000 1.270 109 G CA -0.908 44.097 45.100 -0.159 0.000 0.948 109 G HN 0.336 8.532 8.290 -0.158 0.000 0.487 110 I N 1.409 121.877 120.570 -0.171 0.000 3.023 110 I HA 0.596 4.703 4.170 -0.106 0.000 0.312 110 I C -2.191 173.939 176.117 0.021 0.000 1.056 110 I CA -2.643 58.580 61.300 -0.129 0.000 1.033 110 I CB 4.017 41.832 38.000 -0.309 0.000 1.233 110 I HN -0.100 8.019 8.210 -0.152 0.000 0.462 111 V N -5.814 114.159 119.914 0.099 0.000 2.555 111 V HA 0.873 5.307 4.120 0.261 -0.157 0.302 111 V C -1.520 174.766 176.094 0.319 0.000 1.038 111 V CA -3.128 59.319 62.300 0.245 0.000 0.887 111 V CB 2.753 34.753 31.823 0.294 0.000 0.991 111 V HN -0.323 7.915 8.190 0.079 0.000 0.434 112 A N 3.644 126.682 122.820 0.364 0.000 2.343 112 A HA 0.621 5.314 4.320 0.370 -0.151 0.308 112 A C -2.743 174.989 177.584 0.246 0.000 1.092 112 A CA -1.926 50.331 52.037 0.368 0.000 0.751 112 A CB 3.293 22.598 19.000 0.507 0.000 1.203 112 A HN 1.117 9.374 8.150 0.357 0.107 0.452 113 Q N 6.401 126.307 119.800 0.177 0.000 2.257 113 Q HA 0.666 5.175 4.340 0.024 -0.155 0.255 113 Q C -0.892 175.133 176.000 0.041 0.000 0.920 113 Q CA -1.835 54.007 55.803 0.064 0.000 0.927 113 Q CB 2.714 31.467 28.738 0.025 0.000 1.229 113 Q HN 0.641 8.916 8.270 0.206 0.119 0.433 114 G N 3.134 111.935 108.800 0.002 0.000 2.608 114 G HA2 0.673 4.618 3.960 -0.036 0.000 0.291 114 G HA3 0.673 4.676 3.960 -0.013 -0.051 0.291 114 G C -3.787 171.090 174.900 -0.038 0.000 1.425 114 G CA 0.116 45.203 45.100 -0.021 0.000 0.787 114 G HN 0.588 8.869 8.290 -0.014 0.000 0.484 115 V N -0.443 119.444 119.914 -0.046 0.000 2.513 115 V HA 0.724 4.987 4.120 -0.049 -0.173 0.299 115 V C -1.758 174.309 176.094 -0.046 0.000 1.035 115 V CA -3.205 59.066 62.300 -0.047 0.000 0.889 115 V CB 3.705 35.500 31.823 -0.047 0.000 0.988 115 V HN 0.448 8.608 8.190 -0.050 0.000 0.440 116 L N 7.934 129.130 121.223 -0.045 0.000 2.410 116 L HA -0.009 4.306 4.340 -0.042 0.000 0.273 116 L C -0.149 176.697 176.870 -0.039 0.000 1.144 116 L CA 1.049 55.864 54.840 -0.042 0.000 0.863 116 L CB -0.586 41.448 42.059 -0.043 0.000 1.140 116 L HN 0.417 8.618 8.230 -0.048 0.000 0.463 117 G N 2.980 111.757 108.800 -0.038 0.000 2.453 117 G HA2 0.238 4.179 3.960 -0.032 0.000 0.184 117 G HA3 0.238 4.177 3.960 -0.036 0.000 0.184 117 G C 0.240 175.121 174.900 -0.032 0.000 1.342 117 G CA 1.122 46.201 45.100 -0.034 0.000 0.771 117 G HN 0.047 8.313 8.290 -0.040 0.000 0.956 118 E N 1.425 121.604 120.200 -0.034 0.000 3.105 118 E HA 0.330 4.663 4.350 -0.030 0.000 0.219 118 E C -1.549 175.033 176.600 -0.029 0.000 1.064 118 E CA -2.016 54.365 56.400 -0.032 0.000 1.342 118 E CB -0.333 29.344 29.700 -0.038 0.000 1.295 118 E HN -0.563 7.775 8.360 -0.037 0.000 0.438 119 D N 0.034 120.419 120.400 -0.026 0.000 3.421 119 D HA -0.405 4.221 4.640 -0.023 0.000 0.191 119 D C 0.213 176.500 176.300 -0.021 0.000 1.267 119 D CA 1.515 55.502 54.000 -0.023 0.000 0.702 119 D CB -0.785 40.003 40.800 -0.020 0.000 0.925 119 D HN -0.283 7.986 8.370 -0.027 0.085 0.424 120 G N -0.580 108.207 108.800 -0.022 0.000 2.905 120 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.196 120 G HA3 -0.292 3.658 3.960 -0.017 0.000 0.196 120 G C -1.575 173.311 174.900 -0.024 0.000 1.044 120 G CA -0.258 44.831 45.100 -0.019 0.000 0.778 120 G HN -0.282 7.994 8.290 -0.024 0.000 0.474 121 K N 0.789 121.168 120.400 -0.034 0.000 2.221 121 K HA 0.594 5.002 4.320 -0.049 -0.118 0.243 121 K C -1.399 175.170 176.600 -0.051 0.000 0.968 121 K CA -2.149 54.109 56.287 -0.048 0.000 0.846 121 K CB 2.947 35.412 32.500 -0.058 0.000 1.141 121 K HN -0.293 7.793 8.250 -0.033 0.144 0.434 122 L N -0.665 120.519 121.223 -0.065 0.000 2.341 122 L HA 0.410 4.720 4.340 -0.050 0.000 0.278 122 L C -1.442 175.382 176.870 -0.078 0.000 1.005 122 L CA -1.300 53.504 54.840 -0.060 0.000 0.818 122 L CB 1.615 43.648 42.059 -0.044 0.000 1.259 122 L HN -0.233 7.946 8.230 -0.085 0.000 0.418 123 A N 2.673 125.454 122.820 -0.065 0.000 2.279 123 A HA 0.573 4.988 4.320 -0.080 -0.142 0.306 123 A C -2.013 175.525 177.584 -0.077 0.000 1.300 123 A CA -1.614 50.379 52.037 -0.073 0.000 0.925 123 A CB 1.113 20.076 19.000 -0.063 0.000 1.152 123 A HN 0.705 8.822 8.150 -0.056 0.000 0.544 124 A N 4.151 126.922 122.820 -0.081 0.000 2.356 124 A HA 0.678 5.066 4.320 -0.051 -0.099 0.310 124 A C -1.783 175.680 177.584 -0.201 0.000 1.075 124 A CA -0.769 51.240 52.037 -0.047 0.000 0.746 124 A CB 3.505 22.551 19.000 0.076 0.000 1.221 124 A HN 0.781 8.880 8.150 -0.085 0.000 0.443 125 T N 2.742 117.120 114.554 -0.293 0.000 2.954 125 T HA 0.152 3.393 4.350 -1.847 0.000 0.252 125 T C -0.679 173.935 174.700 -0.143 0.000 0.983 125 T CA 0.276 61.960 62.100 -0.692 0.000 0.941 125 T CB 1.135 69.660 68.868 -0.571 0.000 1.141 125 T HN 0.064 8.216 8.240 -0.147 0.000 0.500 126 E N 3.997 124.225 120.200 0.047 0.000 2.026 126 E HA 0.216 4.658 4.350 0.153 0.000 0.253 126 E C -1.814 174.940 176.600 0.258 0.000 1.056 126 E CA -1.048 55.438 56.400 0.145 0.000 0.927 126 E CB -0.590 29.159 29.700 0.083 0.000 1.172 126 E HN -0.618 7.754 8.360 0.019 0.000 0.445 127 V N -0.296 119.846 119.914 0.380 0.000 2.407 127 V HA 0.575 5.085 4.120 0.361 -0.173 0.278 127 V C -1.039 175.205 176.094 0.249 0.000 1.037 127 V CA -1.798 60.727 62.300 0.376 0.000 0.900 127 V CB 0.980 33.104 31.823 0.501 0.000 0.983 127 V HN -0.384 8.075 8.190 0.448 0.000 0.459 128 L N 7.127 128.470 121.223 0.200 0.000 2.301 128 L HA 0.344 4.755 4.340 0.118 0.000 0.278 128 L C -0.372 176.539 176.870 0.068 0.000 1.022 128 L CA -1.474 53.444 54.840 0.130 0.000 0.854 128 L CB -1.356 40.785 42.059 0.138 0.000 1.226 128 L HN 0.860 9.227 8.230 0.228 0.000 0.429 129 A N 5.849 128.687 122.820 0.029 0.000 3.074 129 A HA 0.036 4.301 4.320 -0.092 0.000 0.251 129 A C -0.175 177.445 177.584 0.060 0.000 1.695 129 A CA -0.670 51.350 52.037 -0.029 0.000 1.343 129 A CB -1.257 17.679 19.000 -0.106 0.000 1.078 129 A HN 0.725 8.904 8.150 0.048 0.000 0.644 130 K N 2.866 123.285 120.400 0.030 0.000 2.989 130 K HA -0.007 4.413 4.320 0.009 -0.096 0.264 130 K C -0.551 176.059 176.600 0.018 0.000 1.228 130 K CA -0.958 55.335 56.287 0.010 0.000 1.186 130 K CB -2.819 29.668 32.500 -0.021 0.000 1.409 130 K HN -0.302 7.868 8.250 0.015 0.088 0.271 131 H N -0.570 118.441 119.070 -0.097 0.000 2.355 131 H HA 0.005 4.499 4.556 -0.104 0.000 0.303 131 H C 0.098 175.377 175.328 -0.080 0.000 1.061 131 H CA 0.483 56.470 56.048 -0.102 0.000 1.368 131 H CB 1.034 30.721 29.762 -0.126 0.000 1.412 131 H HN -0.016 8.349 8.280 0.267 0.075 0.523 132 D N 0.000 120.021 120.400 -0.631 0.000 6.856 132 D HA 0.000 4.296 4.640 -0.573 0.000 0.175 132 D CA 0.000 53.709 54.000 -0.485 0.000 0.868 132 D CB 0.000 40.666 40.800 -0.224 0.000 0.688 132 D HN 0.000 7.965 8.370 -0.674 0.000 0.683