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 2ee9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVSD MNGLGFKPFD LVIPFAVRKG EITGEVHMPS GKTATPEIVD DATA SEQUENCE NKDGTVTVRY APTEVGLHEM HIKYMGSHIP ESPLQFYVNY PNSGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 0.253 115.950 115.700 -0.005 0.000 2.582 2 S HA 0.005 4.472 4.470 -0.005 0.000 0.296 2 S C -0.819 173.778 174.600 -0.006 0.000 1.118 2 S CA -0.517 57.680 58.200 -0.005 0.000 0.947 2 S CB 1.952 65.148 63.200 -0.006 0.000 1.131 2 S HN -0.220 8.087 8.310 -0.005 0.000 0.453 3 S N 3.575 119.271 115.700 -0.006 0.000 3.106 3 S HA -0.172 4.294 4.470 -0.006 0.000 0.363 3 S C 0.589 175.185 174.600 -0.007 0.000 1.191 3 S CA -0.017 58.179 58.200 -0.006 0.000 1.191 3 S CB 0.309 63.505 63.200 -0.006 0.000 0.884 3 S HN 0.153 8.460 8.310 -0.005 0.000 0.526 4 G N 4.305 113.101 108.800 -0.007 0.000 2.866 4 G HA2 0.189 4.144 3.960 -0.008 0.000 0.318 4 G HA3 0.189 4.145 3.960 -0.007 0.000 0.318 4 G C -1.067 173.829 174.900 -0.007 0.000 1.336 4 G CA -0.413 44.682 45.100 -0.007 0.000 1.067 4 G HN 0.212 8.498 8.290 -0.006 0.000 0.515 5 S N 2.096 117.791 115.700 -0.008 0.000 2.686 5 S HA 0.156 4.622 4.470 -0.007 0.000 0.270 5 S C 0.233 174.829 174.600 -0.008 0.000 1.194 5 S CA -0.721 57.474 58.200 -0.007 0.000 0.990 5 S CB 0.795 63.990 63.200 -0.008 0.000 1.029 5 S HN 0.139 8.444 8.310 -0.008 0.000 0.560 6 S N 1.301 116.997 115.700 -0.007 0.000 2.415 6 S HA 0.151 4.617 4.470 -0.007 0.000 0.313 6 S C -0.428 174.168 174.600 -0.007 0.000 1.067 6 S CA -0.079 58.117 58.200 -0.007 0.000 1.099 6 S CB -0.349 62.848 63.200 -0.006 0.000 0.991 6 S HN 0.217 8.523 8.310 -0.007 0.000 0.491 7 G N 4.166 112.961 108.800 -0.008 0.000 2.579 7 G HA2 -0.031 3.924 3.960 -0.008 0.000 0.160 7 G HA3 -0.031 3.923 3.960 -0.010 0.000 0.160 7 G C -0.853 174.042 174.900 -0.009 0.000 1.386 7 G CA 0.488 45.583 45.100 -0.009 0.000 0.713 7 G HN 0.263 8.548 8.290 -0.009 0.000 0.688 8 V N 3.081 122.988 119.914 -0.011 0.000 2.617 8 V HA -0.193 3.920 4.120 -0.012 0.000 0.304 8 V C -0.366 175.722 176.094 -0.010 0.000 1.040 8 V CA 0.513 62.805 62.300 -0.012 0.000 1.149 8 V CB 0.704 32.517 31.823 -0.016 0.000 0.914 8 V HN -0.066 8.117 8.190 -0.012 0.000 0.487 9 S N 7.283 122.978 115.700 -0.009 0.000 2.767 9 S HA 0.213 4.679 4.470 -0.007 0.000 0.300 9 S C -1.102 173.493 174.600 -0.008 0.000 1.123 9 S CA -0.845 57.350 58.200 -0.007 0.000 0.992 9 S CB 2.064 65.261 63.200 -0.005 0.000 1.138 9 S HN -0.047 8.257 8.310 -0.010 0.000 0.550 10 D N 0.239 120.635 120.400 -0.006 0.000 2.103 10 D HA -0.106 4.529 4.640 -0.009 0.000 0.199 10 D C 2.134 178.431 176.300 -0.005 0.000 0.978 10 D CA 2.302 56.298 54.000 -0.006 0.000 0.829 10 D CB 0.349 41.146 40.800 -0.005 0.000 0.981 10 D HN 0.227 8.594 8.370 -0.005 0.000 0.464 11 M N -1.308 118.290 119.600 -0.002 0.000 2.065 11 M HA -0.243 4.238 4.480 0.002 0.000 0.259 11 M C 0.493 176.794 176.300 0.001 0.000 1.069 11 M CA 1.863 57.164 55.300 0.001 0.000 1.110 11 M CB 0.328 32.930 32.600 0.003 0.000 1.328 11 M HN -0.217 8.072 8.290 -0.002 0.000 0.405 12 N N -4.918 113.781 118.700 -0.001 0.000 3.348 12 N HA 0.021 4.756 4.740 -0.008 0.000 0.233 12 N C -1.207 174.300 175.510 -0.006 0.000 1.440 12 N CA -0.065 52.983 53.050 -0.003 0.000 0.887 12 N CB 1.188 39.679 38.487 0.006 0.000 1.410 12 N HN -0.609 7.770 8.380 -0.002 0.000 0.502 13 G N -0.342 108.451 108.800 -0.010 0.000 3.645 13 G HA2 0.092 4.047 3.960 -0.008 0.000 0.122 13 G HA3 0.092 4.043 3.960 -0.015 0.000 0.122 13 G C -1.408 173.483 174.900 -0.016 0.000 1.252 13 G CA 0.860 45.953 45.100 -0.012 0.000 1.225 13 G HN 0.033 8.316 8.290 -0.013 0.000 0.541 14 L N 2.287 123.494 121.223 -0.027 0.000 2.335 14 L HA 0.260 4.586 4.340 -0.022 0.000 0.268 14 L C 0.095 176.929 176.870 -0.060 0.000 1.037 14 L CA -0.873 53.947 54.840 -0.033 0.000 0.895 14 L CB -1.069 40.971 42.059 -0.032 0.000 1.266 14 L HN -0.178 8.034 8.230 -0.030 0.000 0.439 15 G N 3.028 111.799 108.800 -0.049 0.000 2.620 15 G HA2 0.095 3.938 3.960 -0.195 0.000 0.200 15 G HA3 0.095 4.035 3.960 -0.033 0.000 0.200 15 G C -0.351 174.418 174.900 -0.219 0.000 1.710 15 G CA 0.152 45.176 45.100 -0.127 0.000 0.919 15 G HN 0.251 8.534 8.290 -0.013 0.000 0.455 16 F N 0.221 120.148 119.950 -0.037 0.000 2.371 16 F HA 0.053 4.570 4.527 -0.016 0.000 0.329 16 F C -0.052 175.723 175.800 -0.042 0.000 1.107 16 F CA -0.582 57.395 58.000 -0.039 0.000 1.137 16 F CB 1.066 40.026 39.000 -0.066 0.000 1.214 16 F HN -0.540 7.946 8.300 0.310 0.000 0.536 17 K N 3.854 124.346 120.400 0.153 0.000 2.524 17 K HA -0.066 4.284 4.320 0.051 0.000 0.279 17 K C -1.058 175.590 176.600 0.079 0.000 0.993 17 K CA -0.771 55.568 56.287 0.088 0.000 1.030 17 K CB 0.093 32.646 32.500 0.087 0.000 0.891 17 K HN 0.325 8.682 8.250 0.177 0.000 0.488 18 P HA -0.044 4.374 4.420 -0.003 0.000 0.273 18 P C -1.794 175.560 177.300 0.091 0.000 1.250 18 P CA -0.375 62.740 63.100 0.026 0.000 0.793 18 P CB 0.565 32.259 31.700 -0.010 0.000 1.011 19 F N 0.580 120.469 119.950 -0.101 0.000 2.646 19 F HA 0.228 4.701 4.527 -0.090 0.000 0.364 19 F C -2.292 173.442 175.800 -0.110 0.000 1.137 19 F CA -1.460 56.466 58.000 -0.123 0.000 1.085 19 F CB 2.152 41.011 39.000 -0.235 0.000 1.331 19 F HN -0.099 8.245 8.300 0.074 0.000 0.472 20 D N 7.824 127.875 120.400 -0.581 0.000 2.210 20 D HA 0.074 4.394 4.640 -0.533 0.000 0.249 20 D C -1.584 174.242 176.300 -0.789 0.000 1.078 20 D CA -0.738 52.914 54.000 -0.580 0.000 0.875 20 D CB 1.808 42.440 40.800 -0.281 0.000 1.175 20 D HN 0.034 8.212 8.370 -0.320 0.000 0.440 21 L N 2.623 123.457 121.223 -0.648 0.000 2.445 21 L HA 0.417 4.530 4.340 -0.377 0.000 0.262 21 L C -2.487 174.233 176.870 -0.249 0.000 0.974 21 L CA -0.548 54.017 54.840 -0.458 0.000 0.822 21 L CB 3.643 45.415 42.059 -0.478 0.000 1.339 21 L HN -0.103 7.818 8.230 -0.515 0.000 0.409 22 V N 3.846 123.658 119.914 -0.170 0.000 2.483 22 V HA 0.284 4.460 4.120 -0.162 -0.152 0.297 22 V C -0.624 175.394 176.094 -0.128 0.000 1.027 22 V CA -2.564 59.649 62.300 -0.146 0.000 0.855 22 V CB 1.370 33.117 31.823 -0.127 0.000 0.995 22 V HN 0.027 8.129 8.190 -0.147 0.000 0.424 23 I N 8.952 129.416 120.570 -0.177 0.000 2.710 23 I HA -0.029 4.082 4.170 -0.099 0.000 0.286 23 I C -0.559 175.439 176.117 -0.199 0.000 1.181 23 I CA -0.320 60.853 61.300 -0.212 0.000 1.430 23 I CB -0.688 37.035 38.000 -0.461 0.000 1.367 23 I HN 0.037 8.126 8.210 -0.202 0.000 0.577 24 P HA -0.028 4.379 4.420 -0.021 0.000 0.214 24 P C -0.236 177.067 177.300 0.006 0.000 1.162 24 P CA 1.229 64.330 63.100 0.003 0.000 0.874 24 P CB 0.218 31.976 31.700 0.097 0.000 0.784 25 F N -0.964 118.981 119.950 -0.008 0.000 2.399 25 F HA 0.098 4.627 4.527 0.003 0.000 0.313 25 F C -1.470 174.310 175.800 -0.033 0.000 1.202 25 F CA -2.042 55.957 58.000 -0.003 0.000 1.192 25 F CB 0.408 39.425 39.000 0.028 0.000 1.256 25 F HN -0.657 7.831 8.300 0.313 0.000 0.558 26 A N 0.933 123.780 122.820 0.044 0.000 2.289 26 A HA 0.146 4.307 4.320 -0.265 0.000 0.298 26 A C -1.443 176.092 177.584 -0.082 0.000 1.208 26 A CA -0.828 51.147 52.037 -0.104 0.000 0.845 26 A CB 0.078 19.089 19.000 0.019 0.000 1.125 26 A HN 0.118 8.452 8.150 0.306 0.000 0.517 27 V N 2.498 122.195 119.914 -0.360 0.000 3.074 27 V HA 0.337 4.303 4.120 -0.257 0.000 0.314 27 V C -1.510 174.437 176.094 -0.244 0.000 1.117 27 V CA -2.299 59.746 62.300 -0.424 0.000 1.014 27 V CB 2.874 34.194 31.823 -0.837 0.000 1.057 27 V HN 0.151 8.099 8.190 -0.402 0.000 0.438 28 R N 4.320 124.724 120.500 -0.161 0.000 2.371 28 R HA 0.264 4.568 4.340 -0.061 0.000 0.312 28 R C -0.712 175.578 176.300 -0.018 0.000 0.980 28 R CA -1.432 54.646 56.100 -0.035 0.000 0.867 28 R CB 0.546 30.883 30.300 0.062 0.000 1.163 28 R HN 0.092 8.233 8.270 -0.215 0.000 0.492 29 K N 3.390 123.760 120.400 -0.049 0.000 2.476 29 K HA -0.339 3.959 4.320 -0.036 0.000 0.273 29 K C -0.214 176.401 176.600 0.026 0.000 1.056 29 K CA 1.307 57.581 56.287 -0.023 0.000 1.150 29 K CB -0.448 32.035 32.500 -0.028 0.000 0.838 29 K HN 0.543 8.749 8.250 -0.073 0.000 0.486 30 G N 4.551 113.382 108.800 0.052 0.000 2.467 30 G HA2 -0.213 3.774 3.960 0.046 0.000 0.103 30 G HA3 -0.213 3.792 3.960 0.076 0.000 0.103 30 G C -0.872 174.081 174.900 0.089 0.000 1.456 30 G CA 0.485 45.625 45.100 0.067 0.000 1.071 30 G HN 0.074 8.393 8.290 0.049 0.000 0.307 31 E N 1.856 122.138 120.200 0.136 0.000 2.296 31 E HA 0.100 4.501 4.350 0.085 0.000 0.196 31 E C -1.282 175.431 176.600 0.188 0.000 1.143 31 E CA -0.400 56.077 56.400 0.128 0.000 1.145 31 E CB 0.487 30.244 29.700 0.096 0.000 1.215 31 E HN 0.253 8.716 8.360 0.171 0.000 0.447 32 I N -1.042 119.633 120.570 0.175 0.000 2.603 32 I HA 0.510 4.962 4.170 0.236 -0.140 0.300 32 I C -1.026 175.146 176.117 0.091 0.000 1.017 32 I CA -1.339 60.067 61.300 0.177 0.000 1.098 32 I CB 3.244 41.324 38.000 0.133 0.000 1.279 32 I HN -0.551 7.611 8.210 0.128 0.125 0.437 33 T N 4.886 119.489 114.554 0.081 0.000 2.821 33 T HA 0.437 4.814 4.350 0.044 0.000 0.306 33 T C -2.266 172.465 174.700 0.051 0.000 1.313 33 T CA -1.361 60.770 62.100 0.053 0.000 1.012 33 T CB 3.255 72.150 68.868 0.045 0.000 1.298 33 T HN 0.295 8.595 8.240 0.101 0.000 0.502 34 G N -0.671 108.157 108.800 0.046 0.000 2.659 34 G HA2 0.434 4.577 3.960 0.068 0.000 0.296 34 G HA3 0.434 4.425 3.960 0.053 0.000 0.296 34 G C -2.546 172.384 174.900 0.051 0.000 1.369 34 G CA -0.648 44.485 45.100 0.056 0.000 0.937 34 G HN -0.003 8.311 8.290 0.039 0.000 0.485 35 E N -0.176 120.069 120.200 0.074 0.000 2.383 35 E HA 0.417 4.770 4.350 0.004 0.000 0.275 35 E C -1.790 174.840 176.600 0.049 0.000 0.918 35 E CA -1.881 54.547 56.400 0.047 0.000 0.764 35 E CB 4.499 34.238 29.700 0.066 0.000 1.252 35 E HN -0.043 8.384 8.360 0.112 0.000 0.449 36 V N 2.221 122.104 119.914 -0.053 0.000 2.588 36 V HA 0.369 4.638 4.120 0.043 -0.124 0.304 36 V C -1.692 174.356 176.094 -0.077 0.000 1.042 36 V CA -1.151 61.095 62.300 -0.090 0.000 0.877 36 V CB 3.175 34.708 31.823 -0.482 0.000 0.996 36 V HN 0.888 8.946 8.190 -0.091 0.079 0.425 37 H N 7.463 126.493 119.070 -0.066 0.000 2.581 37 H HA 0.388 4.895 4.556 -0.083 0.000 0.308 37 H C -0.491 174.771 175.328 -0.111 0.000 1.040 37 H CA -0.842 55.151 56.048 -0.092 0.000 1.231 37 H CB 1.758 31.440 29.762 -0.135 0.000 1.396 37 H HN 0.824 9.107 8.280 0.190 0.110 0.467 38 M N 5.137 124.710 119.600 -0.045 0.000 2.242 38 M HA 0.287 4.577 4.480 -0.316 0.000 0.344 38 M C -0.248 175.869 176.300 -0.305 0.000 1.140 38 M CA -0.472 54.722 55.300 -0.176 0.000 1.160 38 M CB -0.426 32.170 32.600 -0.006 0.000 1.491 38 M HN 0.571 8.719 8.290 -0.077 0.096 0.459 39 P HA -0.025 4.236 4.420 -0.263 0.000 0.221 39 P C 0.023 177.213 177.300 -0.184 0.000 1.150 39 P CA 1.546 64.438 63.100 -0.347 0.000 0.800 39 P CB 0.030 31.475 31.700 -0.425 0.000 0.787 40 S N -2.050 113.556 115.700 -0.156 0.000 2.447 40 S HA -0.125 4.304 4.470 -0.067 0.000 0.233 40 S C 0.755 175.322 174.600 -0.056 0.000 1.006 40 S CA 0.838 58.991 58.200 -0.077 0.000 0.957 40 S CB 0.273 63.447 63.200 -0.044 0.000 0.773 40 S HN -0.026 8.135 8.310 -0.196 0.032 0.507 41 G N -0.753 108.008 108.800 -0.066 0.000 2.151 41 G HA2 -0.238 3.700 3.960 -0.038 0.000 0.140 41 G HA3 -0.238 3.702 3.960 -0.034 0.000 0.140 41 G C -1.288 173.584 174.900 -0.048 0.000 1.020 41 G CA -0.239 44.835 45.100 -0.044 0.000 0.688 41 G HN -0.578 7.503 8.290 -0.092 0.153 0.500 42 K N -1.112 119.254 120.400 -0.056 0.000 2.303 42 K HA 0.393 4.676 4.320 -0.062 0.000 0.233 42 K C -1.136 175.397 176.600 -0.111 0.000 1.046 42 K CA -1.174 55.077 56.287 -0.059 0.000 0.895 42 K CB 2.175 34.664 32.500 -0.018 0.000 1.220 42 K HN -0.253 7.961 8.250 -0.059 0.000 0.470 43 T N -4.236 110.247 114.554 -0.118 0.000 2.896 43 T HA 0.887 5.252 4.350 -0.232 -0.154 0.297 43 T C -1.361 173.294 174.700 -0.075 0.000 1.108 43 T CA -2.373 59.615 62.100 -0.187 0.000 1.004 43 T CB 3.037 71.723 68.868 -0.304 0.000 1.159 43 T HN -0.014 8.179 8.240 -0.077 0.000 0.499 44 A N 0.224 123.000 122.820 -0.072 0.000 2.612 44 A HA 0.401 4.729 4.320 0.015 0.000 0.293 44 A C -2.701 174.864 177.584 -0.032 0.000 1.075 44 A CA -0.367 51.673 52.037 0.005 0.000 0.680 44 A CB 2.795 21.881 19.000 0.142 0.000 1.279 44 A HN 0.510 8.478 8.150 -0.135 0.101 0.411 45 T N -2.020 112.548 114.554 0.023 0.000 2.875 45 T HA 0.538 4.965 4.350 -0.010 -0.082 0.284 45 T C -1.118 173.623 174.700 0.068 0.000 0.995 45 T CA -3.057 59.055 62.100 0.021 0.000 1.060 45 T CB 0.620 69.507 68.868 0.032 0.000 0.967 45 T HN -0.038 8.234 8.240 0.054 0.000 0.476 46 P HA -0.085 4.471 4.420 0.226 0.000 0.288 46 P C -1.292 176.073 177.300 0.109 0.000 1.291 46 P CA -0.510 62.658 63.100 0.114 0.000 0.766 46 P CB 0.942 32.684 31.700 0.069 0.000 1.242 47 E N -0.827 119.431 120.200 0.097 0.000 2.149 47 E HA 0.276 4.655 4.350 0.047 0.000 0.255 47 E C -0.862 175.743 176.600 0.008 0.000 0.888 47 E CA -1.323 55.106 56.400 0.049 0.000 0.742 47 E CB 1.361 31.087 29.700 0.042 0.000 1.164 47 E HN -0.109 8.320 8.360 0.114 0.000 0.422 48 I N 7.754 128.324 120.570 0.000 0.000 2.291 48 I HA -0.092 4.055 4.170 -0.038 0.000 0.292 48 I C -1.193 174.905 176.117 -0.033 0.000 1.064 48 I CA -0.049 61.237 61.300 -0.024 0.000 1.269 48 I CB -0.211 37.778 38.000 -0.019 0.000 1.418 48 I HN 0.466 8.683 8.210 0.011 0.000 0.485 49 V N 9.319 129.203 119.914 -0.050 0.000 2.487 49 V HA 0.137 4.234 4.120 -0.039 0.000 0.298 49 V C -1.675 174.380 176.094 -0.064 0.000 1.028 49 V CA -2.369 59.901 62.300 -0.050 0.000 0.860 49 V CB 2.398 34.192 31.823 -0.049 0.000 0.991 49 V HN -0.337 7.817 8.190 -0.061 0.000 0.427 50 D N 7.066 127.432 120.400 -0.057 0.000 2.352 50 D HA 0.012 4.747 4.640 -0.082 -0.143 0.245 50 D C -0.134 176.130 176.300 -0.060 0.000 1.224 50 D CA -0.625 53.337 54.000 -0.065 0.000 0.879 50 D CB 0.207 40.975 40.800 -0.054 0.000 1.057 50 D HN 0.278 8.621 8.370 -0.046 0.000 0.491 51 N N 5.042 123.700 118.700 -0.070 0.000 2.237 51 N HA -0.287 4.419 4.740 -0.057 0.000 0.222 51 N C 0.053 175.533 175.510 -0.050 0.000 1.311 51 N CA 1.095 54.108 53.050 -0.062 0.000 0.880 51 N CB 0.754 39.198 38.487 -0.070 0.000 1.106 51 N HN -0.015 8.225 8.380 -0.084 0.090 0.435 52 K N -1.883 118.491 120.400 -0.043 0.000 2.522 52 K HA -0.059 4.241 4.320 -0.033 0.000 0.194 52 K C -0.472 176.107 176.600 -0.034 0.000 1.026 52 K CA 0.638 56.904 56.287 -0.035 0.000 1.119 52 K CB -0.472 32.010 32.500 -0.030 0.000 0.856 52 K HN 0.276 8.499 8.250 -0.044 0.000 0.513 53 D N -2.491 117.885 120.400 -0.041 0.000 2.431 53 D HA 0.054 4.675 4.640 -0.032 0.000 0.227 53 D C 0.483 176.758 176.300 -0.042 0.000 1.030 53 D CA 0.784 54.761 54.000 -0.039 0.000 0.897 53 D CB 0.781 41.556 40.800 -0.042 0.000 1.058 53 D HN -0.115 8.119 8.370 -0.048 0.108 0.500 54 G N -1.055 107.713 108.800 -0.053 0.000 2.370 54 G HA2 -0.207 3.722 3.960 -0.051 0.000 0.174 54 G HA3 -0.207 3.724 3.960 -0.049 0.000 0.174 54 G C -0.684 174.166 174.900 -0.083 0.000 1.002 54 G CA 0.041 45.106 45.100 -0.057 0.000 0.730 54 G HN -0.382 7.874 8.290 -0.057 0.000 0.497 55 T N -4.353 110.144 114.554 -0.096 0.000 2.893 55 T HA 0.175 4.427 4.350 -0.163 0.000 0.279 55 T C -1.760 172.856 174.700 -0.140 0.000 0.991 55 T CA -2.670 59.349 62.100 -0.136 0.000 0.950 55 T CB 2.504 71.291 68.868 -0.135 0.000 1.223 55 T HN -0.791 7.400 8.240 -0.082 0.000 0.585 56 V N -2.032 117.777 119.914 -0.176 0.000 2.960 56 V HA 0.667 4.886 4.120 -0.126 -0.175 0.315 56 V C -0.616 175.388 176.094 -0.151 0.000 1.087 56 V CA -1.270 60.936 62.300 -0.158 0.000 0.982 56 V CB 3.823 35.537 31.823 -0.182 0.000 1.039 56 V HN 0.178 8.240 8.190 -0.214 0.000 0.437 57 T N 6.105 120.582 114.554 -0.128 0.000 2.963 57 T HA 0.457 4.893 4.350 -0.157 -0.181 0.328 57 T C -1.051 173.570 174.700 -0.131 0.000 1.048 57 T CA -0.497 61.520 62.100 -0.138 0.000 1.033 57 T CB 1.609 70.400 68.868 -0.127 0.000 1.010 57 T HN 0.373 8.546 8.240 -0.111 0.000 0.469 58 V N 7.604 127.430 119.914 -0.145 0.000 2.370 58 V HA -0.028 4.262 4.120 -0.065 -0.209 0.257 58 V C -0.989 175.001 176.094 -0.172 0.000 1.064 58 V CA -0.827 61.408 62.300 -0.109 0.000 0.975 58 V CB -0.969 30.818 31.823 -0.061 0.000 1.067 58 V HN 0.596 8.689 8.190 -0.161 0.000 0.485 59 R N 8.852 129.293 120.500 -0.097 0.000 2.514 59 R HA 0.627 5.067 4.340 -0.248 -0.249 0.301 59 R C -1.963 174.397 176.300 0.100 0.000 0.962 59 R CA -2.188 53.855 56.100 -0.095 0.000 0.882 59 R CB 3.520 33.761 30.300 -0.099 0.000 1.143 59 R HN 0.077 8.316 8.270 -0.053 0.000 0.452 60 Y N 5.643 125.958 120.300 0.025 0.000 2.301 60 Y HA 0.214 4.795 4.550 0.051 0.000 0.325 60 Y C -2.690 173.265 175.900 0.091 0.000 1.103 60 Y CA -0.901 57.248 58.100 0.082 0.000 1.182 60 Y CB 2.331 40.867 38.460 0.127 0.000 1.139 60 Y HN 0.093 8.472 8.280 0.165 0.000 0.443 61 A N 8.949 131.514 122.820 -0.425 0.000 2.354 61 A HA 0.298 4.482 4.320 -0.227 0.000 0.281 61 A C -2.307 174.860 177.584 -0.694 0.000 1.174 61 A CA -3.035 48.770 52.037 -0.387 0.000 0.828 61 A CB -0.403 18.493 19.000 -0.173 0.000 1.099 61 A HN -0.035 7.954 8.150 -0.268 0.000 0.516 62 P HA 0.063 4.081 4.420 -0.670 0.000 0.271 62 P C -0.391 176.761 177.300 -0.246 0.000 1.216 62 P CA -0.324 62.474 63.100 -0.502 0.000 0.771 62 P CB 1.448 32.880 31.700 -0.446 0.000 0.864 63 T N 2.909 117.351 114.554 -0.186 0.000 3.034 63 T HA 0.031 4.477 4.350 0.160 0.000 0.248 63 T C -0.091 174.601 174.700 -0.013 0.000 1.040 63 T CA 1.562 63.673 62.100 0.019 0.000 1.107 63 T CB 0.747 69.641 68.868 0.043 0.000 0.932 63 T HN 0.412 8.535 8.240 -0.194 0.000 0.474 64 E N -0.944 119.128 120.200 -0.214 0.000 2.355 64 E HA 0.188 4.460 4.350 -0.132 0.000 0.261 64 E C -1.468 174.788 176.600 -0.573 0.000 0.943 64 E CA -1.542 54.711 56.400 -0.245 0.000 0.806 64 E CB 2.325 32.013 29.700 -0.021 0.000 1.286 64 E HN -0.258 8.002 8.360 -0.166 0.000 0.424 65 V N -2.760 116.899 119.914 -0.424 0.000 3.134 65 V HA 0.147 3.826 4.120 -0.734 0.000 0.313 65 V C -0.512 175.397 176.094 -0.310 0.000 1.069 65 V CA -2.120 59.891 62.300 -0.480 0.000 1.048 65 V CB 1.417 33.032 31.823 -0.346 0.000 1.119 65 V HN 0.117 8.186 8.190 -0.201 0.000 0.461 66 G N -0.586 107.911 108.800 -0.504 0.000 2.352 66 G HA2 -0.219 3.558 3.960 -0.306 0.000 0.324 66 G HA3 -0.219 3.587 3.960 -0.257 0.000 0.324 66 G C -3.496 171.199 174.900 -0.343 0.000 1.249 66 G CA -0.844 44.027 45.100 -0.382 0.000 1.053 66 G HN -0.541 7.275 8.290 -0.790 0.000 0.492 67 L N 0.704 121.853 121.223 -0.123 0.000 2.282 67 L HA 0.383 4.736 4.340 0.022 0.000 0.288 67 L C -1.292 175.356 176.870 -0.370 0.000 1.033 67 L CA -0.878 53.923 54.840 -0.065 0.000 0.807 67 L CB 1.940 44.032 42.059 0.056 0.000 1.209 67 L HN 0.020 8.180 8.230 -0.117 0.000 0.423 68 H N 5.396 124.097 119.070 -0.616 0.000 2.495 68 H HA 0.457 4.958 4.556 -0.354 -0.157 0.348 68 H C -1.196 173.700 175.328 -0.721 0.000 1.113 68 H CA -1.380 54.247 56.048 -0.702 0.000 1.195 68 H CB 3.161 32.397 29.762 -0.877 0.000 1.521 68 H HN -0.036 7.938 8.280 -0.510 0.000 0.509 69 E N 4.295 124.407 120.200 -0.147 0.000 2.145 69 E HA 0.840 5.439 4.350 0.043 -0.223 0.270 69 E C -1.613 175.149 176.600 0.270 0.000 0.906 69 E CA -1.959 54.475 56.400 0.057 0.000 0.761 69 E CB 2.577 32.307 29.700 0.051 0.000 1.116 69 E HN 0.160 8.476 8.360 -0.074 0.000 0.408 70 M N 7.698 127.537 119.600 0.397 0.000 2.318 70 M HA 0.460 5.274 4.480 0.311 -0.147 0.347 70 M C -1.740 174.811 176.300 0.418 0.000 1.175 70 M CA -0.621 54.905 55.300 0.377 0.000 1.075 70 M CB 3.455 36.253 32.600 0.330 0.000 1.614 70 M HN 0.156 8.680 8.290 0.390 0.000 0.456 71 H N 4.999 124.148 119.070 0.132 0.000 2.970 71 H HA 0.385 5.022 4.556 0.135 0.000 0.315 71 H C -2.173 173.189 175.328 0.057 0.000 0.992 71 H CA -1.008 55.108 56.048 0.113 0.000 1.363 71 H CB 2.366 32.206 29.762 0.129 0.000 1.532 71 H HN 0.870 9.247 8.280 0.342 0.109 0.514 72 I N 4.944 125.568 120.570 0.089 0.000 2.404 72 I HA 0.338 4.678 4.170 0.062 -0.133 0.293 72 I C -1.647 174.453 176.117 -0.029 0.000 0.992 72 I CA -0.817 60.515 61.300 0.053 0.000 1.149 72 I CB 2.542 40.593 38.000 0.085 0.000 1.315 72 I HN 0.483 8.731 8.210 0.064 0.000 0.446 73 K N 4.322 124.709 120.400 -0.022 0.000 2.397 73 K HA 0.547 4.933 4.320 -0.089 -0.120 0.253 73 K C -1.994 174.684 176.600 0.130 0.000 0.932 73 K CA -1.338 54.919 56.287 -0.050 0.000 0.795 73 K CB 3.178 35.579 32.500 -0.166 0.000 1.159 73 K HN 0.285 8.548 8.250 0.020 0.000 0.424 74 Y N 5.994 126.301 120.300 0.011 0.000 2.369 74 Y HA 0.097 4.692 4.550 0.076 0.000 0.337 74 Y C -0.986 174.926 175.900 0.021 0.000 0.961 74 Y CA -2.216 55.923 58.100 0.065 0.000 1.186 74 Y CB 0.683 39.251 38.460 0.180 0.000 1.139 74 Y HN 0.645 9.030 8.280 0.174 0.000 0.494 75 M N 7.296 126.893 119.600 -0.004 0.000 2.298 75 M HA -0.419 4.113 4.480 -0.059 -0.087 0.196 75 M C -0.620 175.603 176.300 -0.129 0.000 0.531 75 M CA 0.908 56.101 55.300 -0.179 0.000 0.459 75 M CB -2.406 29.890 32.600 -0.507 0.000 1.279 75 M HN 0.692 9.037 8.290 0.239 0.089 0.915 76 G N -3.571 105.200 108.800 -0.049 0.000 2.323 76 G HA2 -0.343 3.605 3.960 -0.019 0.000 0.292 76 G HA3 -0.343 3.597 3.960 -0.032 0.000 0.292 76 G C -1.566 173.310 174.900 -0.041 0.000 1.040 76 G CA 0.645 45.724 45.100 -0.036 0.000 0.942 76 G HN 0.390 8.674 8.290 -0.009 0.000 0.506 77 S N -1.568 114.100 115.700 -0.052 0.000 2.603 77 S HA 0.123 4.606 4.470 0.022 0.000 0.274 77 S C -1.119 173.478 174.600 -0.005 0.000 1.168 77 S CA -1.323 56.861 58.200 -0.027 0.000 0.963 77 S CB 1.884 65.029 63.200 -0.091 0.000 1.078 77 S HN -0.486 7.794 8.310 -0.049 0.000 0.477 78 H N 5.925 124.992 119.070 -0.004 0.000 2.815 78 H HA -0.004 4.572 4.556 0.034 0.000 0.350 78 H C 0.508 175.834 175.328 -0.003 0.000 1.080 78 H CA 1.395 57.447 56.048 0.006 0.000 1.433 78 H CB 0.563 30.317 29.762 -0.014 0.000 1.432 78 H HN 0.336 8.752 8.280 0.228 0.000 0.592 79 I N -0.216 120.429 120.570 0.126 0.000 2.664 79 I HA 0.479 4.658 4.170 0.014 0.000 0.308 79 I C -0.122 176.052 176.117 0.095 0.000 0.984 79 I CA -3.573 57.785 61.300 0.098 0.000 1.213 79 I CB -0.248 37.875 38.000 0.204 0.000 1.379 79 I HN -0.183 8.097 8.210 0.116 0.000 0.501 80 P HA -0.064 4.381 4.420 0.040 0.000 0.239 80 P C -0.494 176.853 177.300 0.079 0.000 1.184 80 P CA 1.998 65.133 63.100 0.059 0.000 0.760 80 P CB 0.099 31.828 31.700 0.047 0.000 0.884 81 E N -3.018 117.249 120.200 0.111 0.000 2.415 81 E HA 0.001 4.408 4.350 0.094 0.000 0.197 81 E C -1.240 175.418 176.600 0.097 0.000 1.007 81 E CA 0.186 56.651 56.400 0.109 0.000 0.890 81 E CB 0.304 30.083 29.700 0.132 0.000 0.891 81 E HN 0.110 8.460 8.360 0.136 0.092 0.496 82 S N -0.440 115.313 115.700 0.088 0.000 2.634 82 S HA 0.319 4.880 4.470 0.043 -0.065 0.296 82 S C -2.529 172.080 174.600 0.015 0.000 1.104 82 S CA -2.539 55.691 58.200 0.049 0.000 0.920 82 S CB 2.389 65.622 63.200 0.056 0.000 1.111 82 S HN -0.670 7.584 8.310 0.102 0.118 0.493 83 P HA 0.238 4.677 4.420 -0.216 -0.149 0.273 83 P C -1.560 175.724 177.300 -0.027 0.000 1.250 83 P CA -0.443 62.520 63.100 -0.228 0.000 0.793 83 P CB 1.070 32.419 31.700 -0.586 0.000 1.011 84 L N -4.282 116.980 121.223 0.065 0.000 2.403 84 L HA 0.479 4.869 4.340 0.083 0.000 0.253 84 L C -1.885 175.087 176.870 0.171 0.000 1.045 84 L CA -1.600 53.315 54.840 0.124 0.000 0.845 84 L CB 2.555 44.713 42.059 0.165 0.000 1.447 84 L HN 0.025 8.314 8.230 0.099 0.000 0.411 85 Q N -1.710 118.182 119.800 0.153 0.000 2.347 85 Q HA 0.870 5.424 4.340 -0.001 -0.215 0.271 85 Q C -1.462 174.629 176.000 0.152 0.000 1.064 85 Q CA -1.720 54.130 55.803 0.078 0.000 0.800 85 Q CB 3.211 31.953 28.738 0.007 0.000 1.304 85 Q HN -0.228 8.124 8.270 0.136 0.000 0.438 86 F N 0.194 120.120 119.950 -0.040 0.000 2.579 86 F HA 0.401 4.907 4.527 -0.035 0.000 0.325 86 F C -1.750 174.075 175.800 0.042 0.000 1.162 86 F CA -1.617 56.337 58.000 -0.078 0.000 0.946 86 F CB 1.764 40.550 39.000 -0.356 0.000 1.211 86 F HN 0.297 8.198 8.300 -0.664 0.000 0.447 87 Y N 5.121 125.411 120.300 -0.016 0.000 2.359 87 Y HA 0.086 4.729 4.550 -0.100 -0.153 0.330 87 Y C 0.039 175.928 175.900 -0.018 0.000 1.143 87 Y CA -0.072 57.997 58.100 -0.052 0.000 1.318 87 Y CB 0.760 39.194 38.460 -0.043 0.000 1.234 87 Y HN 0.350 8.787 8.280 0.261 0.000 0.522 88 V N 9.211 128.833 119.914 -0.488 0.000 2.304 88 V HA 0.013 4.034 4.120 -0.165 0.000 0.262 88 V C -0.640 175.167 176.094 -0.477 0.000 1.061 88 V CA -0.858 61.203 62.300 -0.399 0.000 0.872 88 V CB -0.619 30.885 31.823 -0.531 0.000 1.077 88 V HN 0.541 8.270 8.190 -0.769 0.000 0.480 89 N N 7.216 125.811 118.700 -0.174 0.000 2.467 89 N HA -0.059 4.516 4.740 -0.275 0.000 0.262 89 N C -0.914 174.607 175.510 0.018 0.000 1.234 89 N CA 0.034 53.018 53.050 -0.110 0.000 0.952 89 N CB 1.022 39.553 38.487 0.072 0.000 1.158 89 N HN -0.255 8.098 8.380 -0.044 0.000 0.463 90 Y N -1.023 119.381 120.300 0.173 0.000 2.550 90 Y HA -0.064 4.684 4.550 0.330 0.000 0.343 90 Y C -0.455 175.497 175.900 0.087 0.000 1.245 90 Y CA -1.345 56.863 58.100 0.180 0.000 1.462 90 Y CB -0.637 37.888 38.460 0.108 0.000 1.340 90 Y HN 0.017 8.244 8.280 -0.088 0.000 0.604 91 P HA -0.085 4.343 4.420 0.013 0.000 0.271 91 P C -0.871 176.448 177.300 0.030 0.000 1.216 91 P CA 0.112 63.209 63.100 -0.005 0.000 0.776 91 P CB 0.715 32.304 31.700 -0.186 0.000 0.881 92 N N 0.256 118.970 118.700 0.023 0.000 2.721 92 N HA -0.358 4.395 4.740 0.022 0.000 0.249 92 N C -0.750 174.788 175.510 0.047 0.000 1.072 92 N CA 0.692 53.756 53.050 0.023 0.000 0.710 92 N CB -1.003 37.483 38.487 -0.001 0.000 0.993 92 N HN 0.339 8.730 8.380 0.017 0.000 0.547 93 S N -0.291 115.457 115.700 0.081 0.000 2.652 93 S HA 0.057 4.583 4.470 0.093 0.000 0.270 93 S C 0.019 174.664 174.600 0.076 0.000 1.243 93 S CA 0.787 59.048 58.200 0.102 0.000 0.999 93 S CB 1.111 64.407 63.200 0.161 0.000 0.973 93 S HN -0.236 8.116 8.310 0.087 0.010 0.544 94 G N 1.728 110.572 108.800 0.073 0.000 2.767 94 G HA2 -0.121 3.874 3.960 0.058 0.000 0.686 94 G HA3 -0.121 3.873 3.960 0.057 0.000 0.686 94 G C -1.029 173.895 174.900 0.040 0.000 1.213 94 G CA -0.741 44.393 45.100 0.057 0.000 0.803 94 G HN -0.123 8.218 8.290 0.084 0.000 0.603 95 S N 0.000 115.720 115.700 0.034 0.000 2.498 95 S HA 0.000 4.483 4.470 0.022 0.000 0.327 95 S CA 0.000 58.215 58.200 0.024 0.000 1.107 95 S CB 0.000 63.213 63.200 0.021 0.000 0.593 95 S HN 0.000 8.332 8.310 0.036 0.000 0.517