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 2kfy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMLGPEGGEG FVVKLRGLPW SCSVEDVQNF LSDCTIHDGA AGVHFIYTRE DATA SEQUENCE GRQSGEAFVE LGSEDDVKMA LKKDRESMGH RYIEVFKSHR TEMDWVLKHS DATA SEQUENCE GP 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 M HA 0.000 4.493 4.480 0.021 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 M N -0.789 118.817 119.600 0.010 0.000 2.621 2 M HA 0.206 4.689 4.480 0.005 0.000 0.421 2 M C -1.734 174.568 176.300 0.004 0.000 1.180 2 M CA 0.615 55.919 55.300 0.006 0.000 0.875 2 M CB 0.091 32.695 32.600 0.008 0.000 1.572 2 M HN 0.319 8.614 8.290 0.010 0.000 0.541 3 L N -4.962 116.263 121.223 0.003 0.000 3.519 3 L HA 0.521 4.862 4.340 0.001 0.000 0.323 3 L C -0.564 176.307 176.870 0.001 0.000 1.289 3 L CA -0.334 54.507 54.840 0.002 0.000 1.039 3 L CB -0.126 41.934 42.059 0.002 0.000 1.438 3 L HN -0.413 7.820 8.230 0.004 0.000 0.619 4 G N -0.914 107.887 108.800 0.001 0.000 2.606 4 G HA2 0.274 4.234 3.960 -0.000 0.000 0.300 4 G HA3 0.274 4.234 3.960 -0.000 0.000 0.300 4 G C -3.086 171.813 174.900 -0.001 0.000 1.360 4 G CA -0.307 44.793 45.100 -0.000 0.000 0.783 4 G HN -0.480 7.811 8.290 0.001 0.000 0.484 5 P HA 0.122 4.540 4.420 -0.003 0.000 0.273 5 P C -0.920 176.376 177.300 -0.007 0.000 1.250 5 P CA -0.482 62.615 63.100 -0.004 0.000 0.793 5 P CB 0.775 32.472 31.700 -0.003 0.000 1.011 6 E N -0.613 119.582 120.200 -0.009 0.000 2.460 6 E HA 0.196 4.536 4.350 -0.016 0.000 0.277 6 E C -0.974 175.615 176.600 -0.020 0.000 1.010 6 E CA -0.291 56.102 56.400 -0.013 0.000 0.838 6 E CB 2.328 32.024 29.700 -0.006 0.000 1.448 6 E HN 0.106 8.462 8.360 -0.007 0.000 0.462 7 G N -0.131 108.654 108.800 -0.026 0.000 4.541 7 G HA2 0.253 4.222 3.960 0.016 0.000 0.246 7 G HA3 0.253 4.143 3.960 -0.117 0.000 0.246 7 G C -1.670 173.247 174.900 0.028 0.000 1.034 7 G CA 0.156 45.239 45.100 -0.028 0.000 0.818 7 G HN 0.273 8.552 8.290 -0.017 0.000 0.359 8 G N -1.774 107.050 108.800 0.040 0.000 2.495 8 G HA2 0.251 4.312 3.960 0.170 0.000 0.294 8 G HA3 0.251 4.395 3.960 0.129 -0.107 0.294 8 G C -2.016 172.920 174.900 0.059 0.000 1.397 8 G CA 0.453 45.616 45.100 0.105 0.000 0.790 8 G HN -0.918 7.381 8.290 0.015 0.000 0.486 9 E N -2.387 117.865 120.200 0.087 0.000 2.858 9 E HA 0.214 4.570 4.350 0.011 0.000 0.195 9 E C -1.162 175.422 176.600 -0.027 0.000 0.952 9 E CA -0.331 56.082 56.400 0.021 0.000 1.294 9 E CB 2.080 31.767 29.700 -0.023 0.000 1.048 9 E HN -0.184 8.282 8.360 0.177 0.000 0.485 10 G N -0.259 108.539 108.800 -0.002 0.000 2.684 10 G HA2 0.156 3.849 3.960 -0.445 0.000 0.290 10 G HA3 0.156 4.047 3.960 -0.115 0.000 0.290 10 G C -1.065 173.865 174.900 0.049 0.000 1.425 10 G CA -0.196 44.811 45.100 -0.155 0.000 0.822 10 G HN -0.741 7.599 8.290 0.084 0.000 0.482 11 F N 0.694 120.679 119.950 0.058 0.000 2.913 11 F HA 0.109 4.670 4.527 0.056 0.000 0.306 11 F C -1.638 174.205 175.800 0.072 0.000 1.205 11 F CA -2.601 55.438 58.000 0.065 0.000 1.359 11 F CB -2.197 36.849 39.000 0.077 0.000 1.260 11 F HN 0.298 8.349 8.300 -0.416 0.000 0.545 12 V N -1.428 118.607 119.914 0.201 0.000 2.962 12 V HA 0.446 4.778 4.120 0.161 -0.116 0.313 12 V C -1.854 174.335 176.094 0.158 0.000 1.099 12 V CA -1.952 60.433 62.300 0.143 0.000 0.971 12 V CB 4.366 36.215 31.823 0.043 0.000 1.028 12 V HN -0.469 7.729 8.190 0.180 0.100 0.430 13 V N -3.320 116.705 119.914 0.186 0.000 3.078 13 V HA 0.767 5.087 4.120 0.212 -0.074 0.311 13 V C -1.760 174.500 176.094 0.276 0.000 1.138 13 V CA -3.236 59.190 62.300 0.210 0.000 1.007 13 V CB 3.697 35.621 31.823 0.168 0.000 1.045 13 V HN 0.540 8.843 8.190 0.188 0.000 0.432 14 K N 0.009 120.567 120.400 0.263 0.000 2.090 14 K HA 0.383 4.831 4.320 0.060 -0.092 0.250 14 K C -1.403 175.208 176.600 0.020 0.000 1.004 14 K CA -0.820 55.531 56.287 0.106 0.000 0.919 14 K CB 2.008 34.551 32.500 0.072 0.000 1.045 14 K HN 0.695 9.002 8.250 0.282 0.112 0.471 15 L N -1.204 119.935 121.223 -0.139 0.000 2.434 15 L HA 0.771 5.271 4.340 -0.043 -0.186 0.260 15 L C -2.013 174.763 176.870 -0.156 0.000 0.983 15 L CA -1.573 53.205 54.840 -0.102 0.000 0.820 15 L CB 4.626 46.637 42.059 -0.080 0.000 1.361 15 L HN 0.508 8.452 8.230 -0.340 0.081 0.410 16 R N 1.785 122.196 120.500 -0.147 0.000 2.643 16 R HA 0.489 4.881 4.340 -0.122 -0.126 0.269 16 R C -1.884 174.284 176.300 -0.220 0.000 1.037 16 R CA -1.275 54.732 56.100 -0.155 0.000 0.894 16 R CB 3.578 33.791 30.300 -0.145 0.000 1.238 16 R HN 0.278 8.454 8.270 -0.156 0.000 0.459 17 G N 3.700 112.383 108.800 -0.195 0.000 2.298 17 G HA2 -0.091 3.690 3.960 -0.298 0.000 0.309 17 G HA3 -0.091 3.739 3.960 -0.385 -0.101 0.309 17 G C -2.088 172.711 174.900 -0.168 0.000 1.279 17 G CA -0.360 44.577 45.100 -0.272 0.000 1.042 17 G HN -0.369 7.850 8.290 -0.117 0.000 0.480 18 L N -2.483 118.628 121.223 -0.187 0.000 0.596 18 L HA -0.342 3.930 4.340 -0.113 0.000 0.356 18 L C -1.760 175.045 176.870 -0.109 0.000 0.994 18 L CA -0.172 54.597 54.840 -0.118 0.000 1.223 18 L CB -1.027 40.986 42.059 -0.076 0.000 0.044 18 L HN -0.270 7.809 8.230 -0.252 0.000 0.093 19 P HA -0.021 4.202 4.420 -0.329 0.000 0.273 19 P C -0.564 176.731 177.300 -0.009 0.000 1.252 19 P CA -0.323 62.675 63.100 -0.169 0.000 0.809 19 P CB 0.608 32.228 31.700 -0.133 0.000 1.017 20 W N -3.269 118.011 121.300 -0.033 0.000 2.389 20 W HA -0.303 4.339 4.660 -0.029 0.000 0.267 20 W C -0.632 175.860 176.519 -0.045 0.000 1.219 20 W CA 0.897 58.222 57.345 -0.033 0.000 1.189 20 W CB 0.175 29.618 29.460 -0.028 0.000 1.129 20 W HN 0.030 8.067 8.180 -0.238 0.000 0.581 21 S N -4.446 111.342 115.700 0.147 0.000 2.607 21 S HA 0.130 4.600 4.470 0.000 0.000 0.273 21 S C -1.784 172.799 174.600 -0.029 0.000 1.148 21 S CA -0.990 57.223 58.200 0.021 0.000 0.833 21 S CB 1.889 65.084 63.200 -0.009 0.000 1.130 21 S HN -0.701 7.619 8.310 0.110 0.055 0.470 22 C N -0.289 118.947 119.300 -0.107 0.000 3.276 22 C HA 0.350 4.783 4.460 -0.046 0.000 0.370 22 C C -2.138 172.749 174.990 -0.171 0.000 1.624 22 C CA -1.760 57.210 59.018 -0.079 0.000 1.179 22 C CB 2.946 30.695 27.740 0.014 0.000 1.909 22 C HN 0.389 8.493 8.230 -0.209 0.000 0.434 23 S N -0.854 114.821 115.700 -0.042 0.000 2.627 23 S HA 0.338 4.717 4.470 -0.151 0.000 0.283 23 S C -0.160 174.560 174.600 0.200 0.000 1.127 23 S CA -1.037 57.157 58.200 -0.009 0.000 0.863 23 S CB 2.210 65.406 63.200 -0.005 0.000 1.121 23 S HN -0.102 8.386 8.310 0.031 -0.160 0.479 24 V N 1.805 121.875 119.914 0.260 0.000 2.913 24 V HA -0.248 4.114 4.120 0.402 0.000 0.260 24 V C 0.298 176.492 176.094 0.167 0.000 1.098 24 V CA 2.455 64.927 62.300 0.287 0.000 1.121 24 V CB 0.069 32.032 31.823 0.234 0.000 0.714 24 V HN 0.567 8.866 8.190 0.181 0.000 0.487 25 E N -1.323 118.952 120.200 0.124 0.000 2.230 25 E HA -0.185 4.219 4.350 0.090 0.000 0.192 25 E C 1.938 178.601 176.600 0.104 0.000 0.987 25 E CA 2.790 59.247 56.400 0.095 0.000 0.841 25 E CB -0.514 29.227 29.700 0.068 0.000 0.783 25 E HN 0.397 8.776 8.360 0.112 0.048 0.481 26 D N 0.078 120.547 120.400 0.115 0.000 2.162 26 D HA -0.125 4.582 4.640 0.110 0.000 0.203 26 D C 2.149 178.541 176.300 0.153 0.000 0.967 26 D CA 3.142 57.212 54.000 0.117 0.000 0.840 26 D CB 0.159 41.014 40.800 0.092 0.000 0.972 26 D HN -0.503 7.831 8.370 0.120 0.108 0.482 27 V N 0.180 120.193 119.914 0.166 0.000 2.427 27 V HA -0.334 3.889 4.120 0.171 0.000 0.248 27 V C 0.989 177.199 176.094 0.193 0.000 1.051 27 V CA 3.192 65.597 62.300 0.174 0.000 1.048 27 V CB -0.042 31.870 31.823 0.148 0.000 0.666 27 V HN -0.700 7.599 8.190 0.182 0.000 0.456 28 Q N -2.700 117.188 119.800 0.147 0.000 2.230 28 Q HA -0.318 4.093 4.340 0.118 0.000 0.202 28 Q C 1.568 177.636 176.000 0.114 0.000 0.963 28 Q CA 2.841 58.715 55.803 0.119 0.000 0.866 28 Q CB -0.663 28.128 28.738 0.089 0.000 0.931 28 Q HN -0.519 7.834 8.270 0.138 0.000 0.452 29 N N -0.973 117.805 118.700 0.130 0.000 2.331 29 N HA -0.265 4.521 4.740 0.077 0.000 0.180 29 N C 1.428 177.023 175.510 0.141 0.000 1.019 29 N CA 2.630 55.749 53.050 0.115 0.000 0.881 29 N CB -0.034 38.521 38.487 0.114 0.000 0.972 29 N HN -0.564 7.790 8.380 0.138 0.109 0.435 30 F N -0.497 119.478 119.950 0.043 0.000 2.416 30 F HA -0.070 4.480 4.527 0.037 0.000 0.296 30 F C 0.139 175.961 175.800 0.036 0.000 1.099 30 F CA 1.804 59.828 58.000 0.040 0.000 1.427 30 F CB 0.921 39.949 39.000 0.045 0.000 1.079 30 F HN -0.893 7.449 8.300 0.322 0.151 0.536 31 L N -0.758 120.495 121.223 0.051 0.000 3.029 31 L HA 0.258 4.495 4.340 -0.172 0.000 0.231 31 L C -0.507 176.342 176.870 -0.036 0.000 1.327 31 L CA -1.801 53.020 54.840 -0.031 0.000 1.166 31 L CB -3.060 39.049 42.059 0.084 0.000 1.532 31 L HN -0.521 7.819 8.230 0.183 0.000 0.473 32 S N -1.022 114.633 115.700 -0.076 0.000 2.641 32 S HA -0.128 4.335 4.470 -0.012 0.000 0.239 32 S C -0.228 174.345 174.600 -0.044 0.000 0.972 32 S CA 1.493 59.667 58.200 -0.044 0.000 0.954 32 S CB 0.196 63.364 63.200 -0.054 0.000 0.767 32 S HN -0.278 7.865 8.310 -0.147 0.079 0.539 33 D N -1.167 119.203 120.400 -0.050 0.000 2.503 33 D HA 0.253 4.872 4.640 -0.035 0.000 0.218 33 D C -0.693 175.590 176.300 -0.028 0.000 1.183 33 D CA 0.040 54.015 54.000 -0.042 0.000 0.827 33 D CB 0.880 41.647 40.800 -0.055 0.000 1.034 33 D HN -0.132 8.078 8.370 -0.059 0.124 0.510 34 C N -1.758 117.533 119.300 -0.014 0.000 3.119 34 C HA 0.491 5.101 4.460 -0.011 -0.157 0.359 34 C C -1.441 173.556 174.990 0.013 0.000 1.486 34 C CA -1.990 57.028 59.018 -0.000 0.000 1.556 34 C CB 4.043 31.793 27.740 0.017 0.000 2.063 34 C HN -0.089 8.043 8.230 -0.011 0.090 0.454 35 T N 1.393 115.961 114.554 0.023 0.000 2.893 35 T HA 0.256 4.624 4.350 0.030 0.000 0.293 35 T C -0.688 174.052 174.700 0.067 0.000 1.027 35 T CA -0.871 61.248 62.100 0.032 0.000 0.988 35 T CB 1.940 70.813 68.868 0.008 0.000 1.043 35 T HN -0.085 8.290 8.240 0.025 -0.120 0.461 36 I N 4.263 124.879 120.570 0.077 0.000 3.764 36 I HA 0.345 4.772 4.170 0.119 -0.185 0.336 36 I C 0.242 176.462 176.117 0.171 0.000 1.465 36 I CA -1.269 60.095 61.300 0.107 0.000 1.221 36 I CB -1.586 36.461 38.000 0.078 0.000 1.348 36 I HN 0.463 8.708 8.210 0.059 0.000 0.432 37 H N 1.228 120.326 119.070 0.046 0.000 5.117 37 H HA -0.377 4.214 4.556 0.058 0.000 0.074 37 H C -0.795 174.554 175.328 0.035 0.000 0.550 37 H CA 3.408 59.487 56.048 0.050 0.000 1.091 37 H CB -0.464 29.336 29.762 0.063 0.000 0.520 37 H HN -0.245 8.022 8.280 0.147 0.101 0.712 38 D N -2.522 117.962 120.400 0.141 0.000 2.480 38 D HA 0.153 4.806 4.640 0.021 0.000 0.276 38 D C -0.791 175.543 176.300 0.057 0.000 1.294 38 D CA 0.388 54.432 54.000 0.074 0.000 0.829 38 D CB 3.331 44.197 40.800 0.110 0.000 1.242 38 D HN 0.099 8.474 8.370 0.175 0.100 0.513 39 G N -0.434 108.404 108.800 0.063 0.000 2.662 39 G HA2 -0.328 3.664 3.960 0.052 0.000 0.236 39 G HA3 -0.328 3.658 3.960 0.043 0.000 0.236 39 G C -0.423 174.504 174.900 0.044 0.000 1.212 39 G CA 0.027 45.157 45.100 0.050 0.000 0.968 39 G HN -0.304 7.894 8.290 0.084 0.142 0.576 40 A N 3.391 126.237 122.820 0.043 0.000 2.277 40 A HA -0.107 4.245 4.320 0.054 0.000 0.208 40 A C -0.027 177.572 177.584 0.024 0.000 1.202 40 A CA 2.488 54.551 52.037 0.043 0.000 0.762 40 A CB -0.892 18.137 19.000 0.048 0.000 0.770 40 A HN 0.464 8.640 8.150 0.043 0.000 0.487 41 A N -4.609 118.223 122.820 0.020 0.000 2.564 41 A HA 0.058 4.374 4.320 -0.006 0.000 0.279 41 A C -0.622 176.957 177.584 -0.009 0.000 1.232 41 A CA -0.120 51.924 52.037 0.011 0.000 0.950 41 A CB 0.111 19.134 19.000 0.039 0.000 1.138 41 A HN -0.267 7.767 8.150 0.034 0.136 0.526 42 G N -2.116 106.660 108.800 -0.040 0.000 3.738 42 G HA2 0.213 4.227 3.960 -0.130 0.000 0.241 42 G HA3 0.213 4.408 3.960 0.047 -0.208 0.241 42 G C -1.652 173.131 174.900 -0.194 0.000 1.068 42 G CA 0.054 45.107 45.100 -0.077 0.000 0.899 42 G HN -0.196 8.014 8.290 -0.027 0.064 0.519 43 V N 1.331 121.113 119.914 -0.219 0.000 3.185 43 V HA -0.136 3.862 4.120 -0.203 0.000 0.305 43 V C -1.034 174.729 176.094 -0.552 0.000 1.090 43 V CA 0.548 62.681 62.300 -0.278 0.000 1.107 43 V CB 0.852 32.593 31.823 -0.136 0.000 1.061 43 V HN -0.753 7.353 8.190 -0.139 0.000 0.480 44 H N 2.863 121.710 119.070 -0.373 0.000 3.037 44 H HA 0.358 4.890 4.556 -0.041 0.000 0.355 44 H C -1.302 173.652 175.328 -0.623 0.000 1.263 44 H CA -0.949 54.958 56.048 -0.234 0.000 1.129 44 H CB 4.053 33.831 29.762 0.027 0.000 1.861 44 H HN -0.227 7.729 8.280 -0.541 0.000 0.546 45 F N -1.803 118.363 119.950 0.361 0.000 2.685 45 F HA 0.191 4.829 4.527 0.187 0.000 0.315 45 F C -2.214 173.750 175.800 0.273 0.000 1.126 45 F CA -0.611 57.545 58.000 0.261 0.000 0.950 45 F CB 4.139 43.274 39.000 0.224 0.000 1.360 45 F HN 0.078 8.656 8.300 0.463 0.000 0.469 46 I N -3.913 116.904 120.570 0.413 0.000 2.619 46 I HA 0.351 4.561 4.170 0.067 0.000 0.292 46 I C -2.344 173.907 176.117 0.224 0.000 1.100 46 I CA -0.637 60.777 61.300 0.190 0.000 1.043 46 I CB 2.819 40.874 38.000 0.092 0.000 1.239 46 I HN -0.092 8.379 8.210 0.435 0.000 0.420 47 Y N 1.593 121.932 120.300 0.066 0.000 2.853 47 Y HA 0.648 5.367 4.550 0.005 -0.166 0.326 47 Y C -2.465 173.430 175.900 -0.010 0.000 1.384 47 Y CA -1.409 56.703 58.100 0.019 0.000 1.077 47 Y CB 2.219 40.691 38.460 0.019 0.000 1.395 47 Y HN -0.146 7.829 8.280 -0.508 0.000 0.451 48 T N -5.421 109.255 114.554 0.203 0.000 2.865 48 T HA 0.548 4.890 4.350 -0.014 0.000 0.294 48 T C 1.396 176.186 174.700 0.150 0.000 1.119 48 T CA -2.307 59.841 62.100 0.081 0.000 1.007 48 T CB 3.145 72.008 68.868 -0.008 0.000 1.225 48 T HN -0.065 8.340 8.240 0.275 0.000 0.515 49 R N 0.667 121.211 120.500 0.073 0.000 2.193 49 R HA -0.260 4.136 4.340 0.093 0.000 0.229 49 R C 0.617 176.929 176.300 0.020 0.000 1.110 49 R CA 2.017 58.151 56.100 0.057 0.000 0.988 49 R CB -0.751 29.563 30.300 0.023 0.000 0.871 49 R HN 0.476 8.760 8.270 0.023 0.000 0.458 50 E N -0.883 119.317 120.200 0.000 0.000 2.160 50 E HA -0.209 4.124 4.350 -0.028 0.000 0.195 50 E C 0.477 177.058 176.600 -0.032 0.000 0.991 50 E CA 0.684 57.068 56.400 -0.026 0.000 0.810 50 E CB -0.057 29.615 29.700 -0.048 0.000 0.742 50 E HN -0.298 8.026 8.360 0.000 0.036 0.466 51 G N -1.741 107.047 108.800 -0.019 0.000 2.189 51 G HA2 -0.232 3.708 3.960 -0.033 0.000 0.113 51 G HA3 -0.232 3.701 3.960 -0.045 0.000 0.113 51 G C -1.722 173.146 174.900 -0.054 0.000 1.038 51 G CA -0.340 44.738 45.100 -0.037 0.000 0.704 51 G HN -0.303 7.983 8.290 0.011 0.011 0.490 52 R N -4.201 116.277 120.500 -0.036 0.000 2.716 52 R HA 0.380 4.691 4.340 -0.049 0.000 0.271 52 R C -1.926 174.388 176.300 0.023 0.000 1.028 52 R CA -1.603 54.466 56.100 -0.052 0.000 0.883 52 R CB 2.100 32.304 30.300 -0.159 0.000 1.250 52 R HN -0.869 7.404 8.270 0.005 0.000 0.465 53 Q N -0.152 119.672 119.800 0.039 0.000 2.394 53 Q HA 0.034 4.600 4.340 0.202 -0.105 0.248 53 Q C 0.365 176.402 176.000 0.062 0.000 0.992 53 Q CA -0.346 55.522 55.803 0.109 0.000 0.888 53 Q CB 0.245 29.049 28.738 0.110 0.000 1.257 53 Q HN 0.162 8.446 8.270 0.023 0.000 0.462 54 S N 0.108 115.853 115.700 0.074 0.000 2.481 54 S HA -0.152 4.311 4.470 -0.011 0.000 0.231 54 S C 0.660 175.274 174.600 0.023 0.000 0.996 54 S CA 2.108 60.321 58.200 0.020 0.000 0.942 54 S CB 0.741 63.947 63.200 0.010 0.000 0.768 54 S HN 0.508 8.761 8.310 0.122 0.131 0.520 55 G N -0.768 108.067 108.800 0.059 0.000 2.205 55 G HA2 -0.247 3.784 3.960 0.119 0.000 0.180 55 G HA3 -0.247 3.749 3.960 0.061 0.000 0.180 55 G C -2.339 172.573 174.900 0.018 0.000 1.004 55 G CA -0.205 44.936 45.100 0.068 0.000 0.670 55 G HN 0.077 8.378 8.290 0.084 0.040 0.496 56 E N -1.137 119.066 120.200 0.004 0.000 2.446 56 E HA 0.783 5.181 4.350 -0.098 -0.106 0.276 56 E C -2.772 173.784 176.600 -0.073 0.000 0.969 56 E CA -1.579 54.769 56.400 -0.086 0.000 0.800 56 E CB 4.883 34.480 29.700 -0.170 0.000 1.341 56 E HN -0.549 7.834 8.360 0.038 0.000 0.460 57 A N -2.890 119.775 122.820 -0.259 0.000 2.493 57 A HA 0.668 4.920 4.320 -0.113 0.000 0.300 57 A C -2.457 174.784 177.584 -0.572 0.000 1.152 57 A CA -0.450 51.435 52.037 -0.253 0.000 0.643 57 A CB 3.068 22.015 19.000 -0.089 0.000 1.316 57 A HN 0.654 8.583 8.150 -0.368 0.000 0.469 58 F N -5.016 114.889 119.950 -0.074 0.000 2.650 58 F HA 0.577 5.203 4.527 -0.004 -0.101 0.320 58 F C -1.663 174.116 175.800 -0.035 0.000 1.091 58 F CA -0.898 57.085 58.000 -0.027 0.000 0.962 58 F CB 5.238 44.223 39.000 -0.025 0.000 1.363 58 F HN -0.476 7.719 8.300 0.006 0.109 0.482 59 V N -1.140 118.918 119.914 0.240 0.000 2.532 59 V HA 0.286 4.464 4.120 0.097 0.000 0.294 59 V C -1.262 174.932 176.094 0.167 0.000 1.036 59 V CA -1.054 61.334 62.300 0.146 0.000 0.876 59 V CB 1.938 33.826 31.823 0.107 0.000 1.012 59 V HN 0.855 9.226 8.190 0.302 0.000 0.432 60 E N 7.233 127.525 120.200 0.154 0.000 2.390 60 E HA 0.021 4.444 4.350 0.121 0.000 0.261 60 E C -1.307 175.404 176.600 0.186 0.000 1.076 60 E CA 0.876 57.353 56.400 0.129 0.000 0.905 60 E CB 1.171 30.884 29.700 0.021 0.000 0.984 60 E HN -0.242 8.208 8.360 0.151 0.000 0.427 61 L N -2.169 119.200 121.223 0.244 0.000 2.194 61 L HA 0.829 5.554 4.340 0.198 -0.267 0.248 61 L C 0.944 178.002 176.870 0.314 0.000 1.071 61 L CA -2.119 52.863 54.840 0.237 0.000 0.901 61 L CB 3.237 45.397 42.059 0.170 0.000 1.497 61 L HN -0.057 8.324 8.230 0.252 0.000 0.442 62 G N -1.966 106.923 108.800 0.148 0.000 2.608 62 G HA2 0.172 4.161 3.960 0.049 0.000 0.210 62 G HA3 0.172 4.120 3.960 -0.020 0.000 0.210 62 G C -0.555 174.368 174.900 0.039 0.000 1.139 62 G CA 0.243 45.382 45.100 0.065 0.000 0.812 62 G HN 0.448 8.788 8.290 0.084 0.000 0.529 63 S N -2.134 113.471 115.700 -0.159 0.000 2.656 63 S HA 0.163 4.023 4.470 -1.016 0.000 0.273 63 S C -1.199 172.797 174.600 -1.006 0.000 1.168 63 S CA -1.378 56.412 58.200 -0.684 0.000 0.817 63 S CB 2.231 65.189 63.200 -0.403 0.000 1.146 63 S HN -0.820 7.554 8.310 -0.094 -0.121 0.475 64 E N 1.459 120.734 120.200 -1.541 0.000 2.204 64 E HA -0.374 3.697 4.350 -0.464 0.000 0.195 64 E C 1.215 177.638 176.600 -0.295 0.000 0.990 64 E CA 3.539 59.496 56.400 -0.738 0.000 0.821 64 E CB -0.103 29.341 29.700 -0.426 0.000 0.750 64 E HN 0.600 7.885 8.360 -1.792 0.000 0.477 65 D N -3.282 116.952 120.400 -0.277 0.000 2.219 65 D HA -0.196 4.377 4.640 -0.111 0.000 0.205 65 D C 1.901 178.140 176.300 -0.102 0.000 0.970 65 D CA 2.872 56.784 54.000 -0.147 0.000 0.851 65 D CB -0.306 40.417 40.800 -0.129 0.000 0.943 65 D HN 0.283 8.408 8.370 -0.364 0.026 0.488 66 D N -0.985 119.349 120.400 -0.111 0.000 2.162 66 D HA -0.200 4.418 4.640 -0.036 0.000 0.203 66 D C 1.954 178.253 176.300 -0.002 0.000 0.967 66 D CA 3.278 57.252 54.000 -0.044 0.000 0.840 66 D CB 0.543 41.329 40.800 -0.023 0.000 0.972 66 D HN -0.562 7.566 8.370 -0.181 0.133 0.482 67 V N 0.733 120.653 119.914 0.010 0.000 2.427 67 V HA -0.505 3.664 4.120 0.081 0.000 0.248 67 V C 1.018 177.130 176.094 0.029 0.000 1.051 67 V CA 3.655 65.993 62.300 0.062 0.000 1.048 67 V CB -0.015 31.888 31.823 0.134 0.000 0.666 67 V HN -0.663 7.505 8.190 -0.037 0.000 0.456 68 K N -0.915 119.484 120.400 -0.000 0.000 2.026 68 K HA -0.359 3.958 4.320 -0.006 0.000 0.208 68 K C 2.631 179.224 176.600 -0.012 0.000 1.048 68 K CA 3.332 59.613 56.287 -0.010 0.000 0.929 68 K CB -0.179 32.307 32.500 -0.024 0.000 0.713 68 K HN -0.539 7.699 8.250 -0.020 0.000 0.439 69 M N -2.084 117.505 119.600 -0.018 0.000 2.296 69 M HA -0.281 4.182 4.480 -0.028 0.000 0.265 69 M C 1.834 178.125 176.300 -0.015 0.000 1.064 69 M CA 2.986 58.272 55.300 -0.024 0.000 1.109 69 M CB 0.101 32.682 32.600 -0.033 0.000 1.396 69 M HN -0.530 7.745 8.290 -0.025 0.000 0.430 70 A N -1.087 121.741 122.820 0.012 0.000 1.968 70 A HA -0.145 4.191 4.320 0.026 0.000 0.217 70 A C 1.973 179.593 177.584 0.060 0.000 1.169 70 A CA 2.799 54.862 52.037 0.044 0.000 0.638 70 A CB -0.706 18.343 19.000 0.082 0.000 0.812 70 A HN -0.118 7.920 8.150 0.017 0.122 0.446 71 L N -4.383 116.861 121.223 0.035 0.000 2.395 71 L HA -0.199 4.175 4.340 0.056 0.000 0.218 71 L C 1.630 178.514 176.870 0.025 0.000 1.130 71 L CA 1.277 56.134 54.840 0.028 0.000 0.826 71 L CB -0.543 41.507 42.059 -0.015 0.000 0.941 71 L HN -0.702 7.420 8.230 0.021 0.121 0.451 72 K N -1.134 119.270 120.400 0.006 0.000 2.515 72 K HA -0.168 4.153 4.320 0.001 0.000 0.196 72 K C 0.183 176.784 176.600 0.002 0.000 1.038 72 K CA 1.601 57.886 56.287 -0.004 0.000 0.967 72 K CB -0.786 31.700 32.500 -0.024 0.000 0.780 72 K HN -0.304 7.791 8.250 -0.001 0.154 0.483 73 K N -3.580 116.834 120.400 0.022 0.000 2.734 73 K HA 0.380 4.732 4.320 0.052 0.000 0.200 73 K C -0.504 176.225 176.600 0.214 0.000 1.120 73 K CA -0.852 55.465 56.287 0.050 0.000 1.067 73 K CB 0.211 32.622 32.500 -0.148 0.000 0.771 73 K HN -0.768 7.435 8.250 0.039 0.070 0.481 74 D N 1.182 121.688 120.400 0.176 0.000 2.369 74 D HA -0.350 4.427 4.640 0.229 0.000 0.213 74 D C 0.185 176.631 176.300 0.243 0.000 0.982 74 D CA 2.918 57.041 54.000 0.205 0.000 0.931 74 D CB -0.145 40.742 40.800 0.145 0.000 0.889 74 D HN -0.025 8.267 8.370 0.113 0.146 0.487 75 R N -5.415 115.246 120.500 0.268 0.000 2.534 75 R HA 0.265 5.004 4.340 0.355 -0.186 0.438 75 R C -0.376 176.148 176.300 0.373 0.000 0.913 75 R CA -0.937 55.360 56.100 0.329 0.000 1.130 75 R CB 1.425 31.885 30.300 0.267 0.000 1.611 75 R HN -0.329 8.016 8.270 0.240 0.069 0.571 76 E N 1.318 121.759 120.200 0.401 0.000 3.136 76 E HA 0.089 4.578 4.350 0.231 0.000 0.271 76 E C -1.298 175.575 176.600 0.456 0.000 1.454 76 E CA -0.475 56.145 56.400 0.366 0.000 1.194 76 E CB 0.894 30.764 29.700 0.283 0.000 1.175 76 E HN -0.151 8.373 8.360 0.453 0.108 0.726 77 S N -4.458 111.475 115.700 0.389 0.000 2.556 77 S HA 0.343 5.036 4.470 0.296 -0.046 0.271 77 S C -0.521 174.247 174.600 0.280 0.000 1.135 77 S CA -0.971 57.413 58.200 0.307 0.000 0.858 77 S CB 3.079 66.393 63.200 0.190 0.000 1.114 77 S HN -0.107 8.384 8.310 0.302 0.000 0.468 78 M N 0.534 120.266 119.600 0.220 0.000 2.419 78 M HA -0.073 4.547 4.480 0.232 0.000 0.264 78 M C 0.900 177.234 176.300 0.056 0.000 1.082 78 M CA 2.130 57.538 55.300 0.180 0.000 1.119 78 M CB 0.613 33.312 32.600 0.164 0.000 1.398 78 M HN 0.476 8.867 8.290 0.170 0.000 0.453 79 G N -2.901 105.883 108.800 -0.027 0.000 2.738 79 G HA2 -0.197 3.649 3.960 -0.191 0.000 0.195 79 G HA3 -0.197 3.560 3.960 -0.339 0.000 0.195 79 G C -0.471 174.108 174.900 -0.535 0.000 1.001 79 G CA -0.100 44.840 45.100 -0.266 0.000 0.759 79 G HN -0.174 8.110 8.290 0.031 0.025 0.494 80 H N -2.444 116.653 119.070 0.045 0.000 3.680 80 H HA 0.277 4.846 4.556 0.022 0.000 0.260 80 H C -0.157 175.186 175.328 0.025 0.000 1.183 80 H CA 0.312 56.375 56.048 0.026 0.000 1.159 80 H CB 2.218 31.988 29.762 0.012 0.000 1.567 80 H HN 0.036 8.341 8.280 0.042 0.000 0.648 81 R N -1.206 119.369 120.500 0.125 0.000 2.716 81 R HA 0.178 4.584 4.340 0.110 0.000 0.271 81 R C -2.576 173.807 176.300 0.138 0.000 1.028 81 R CA -0.946 55.214 56.100 0.100 0.000 0.883 81 R CB 2.235 32.556 30.300 0.035 0.000 1.250 81 R HN -0.265 8.071 8.270 0.110 0.000 0.465 82 Y N -0.316 119.966 120.300 -0.029 0.000 2.567 82 Y HA 0.237 4.785 4.550 -0.003 0.000 0.333 82 Y C -2.736 173.105 175.900 -0.098 0.000 1.106 82 Y CA -1.778 56.304 58.100 -0.030 0.000 1.157 82 Y CB 2.600 41.059 38.460 -0.002 0.000 1.277 82 Y HN 0.002 8.388 8.280 0.178 0.000 0.490 83 I N -1.736 118.684 120.570 -0.250 0.000 3.174 83 I HA 0.567 4.507 4.170 -0.559 -0.106 0.313 83 I C -1.622 174.318 176.117 -0.296 0.000 1.155 83 I CA -1.482 59.514 61.300 -0.506 0.000 0.977 83 I CB 5.115 42.490 38.000 -1.042 0.000 1.248 83 I HN 0.816 9.144 8.210 0.197 0.000 0.453 84 E N -0.139 119.899 120.200 -0.271 0.000 2.356 84 E HA 0.659 5.284 4.350 0.086 -0.224 0.275 84 E C -1.616 174.997 176.600 0.021 0.000 0.904 84 E CA -1.643 54.728 56.400 -0.050 0.000 0.757 84 E CB 4.684 34.327 29.700 -0.095 0.000 1.232 84 E HN 0.135 8.274 8.360 -0.367 0.000 0.442 85 V N -0.090 119.914 119.914 0.151 0.000 3.049 85 V HA 0.681 5.081 4.120 0.146 -0.193 0.309 85 V C -1.349 174.911 176.094 0.276 0.000 1.148 85 V CA -2.216 60.199 62.300 0.192 0.000 0.990 85 V CB 3.398 35.361 31.823 0.232 0.000 1.039 85 V HN 0.522 8.735 8.190 0.186 0.088 0.430 86 F N 4.450 124.441 119.950 0.068 0.000 2.693 86 F HA 0.298 4.870 4.527 0.075 0.000 0.309 86 F C -2.143 173.712 175.800 0.092 0.000 1.129 86 F CA -0.894 57.149 58.000 0.072 0.000 0.948 86 F CB 4.426 43.457 39.000 0.052 0.000 1.315 86 F HN -0.072 8.388 8.300 0.266 0.000 0.447 87 K N 4.066 124.323 120.400 -0.239 0.000 2.202 87 K HA -0.046 4.302 4.320 0.046 0.000 0.264 87 K C -1.368 175.359 176.600 0.212 0.000 1.010 87 K CA 0.798 57.064 56.287 -0.034 0.000 0.940 87 K CB 0.820 33.215 32.500 -0.175 0.000 0.983 87 K HN 0.262 7.889 8.250 -1.039 0.000 0.475 88 S N -0.586 115.233 115.700 0.197 0.000 2.794 88 S HA 0.182 4.818 4.470 0.278 0.000 0.299 88 S C -1.871 172.825 174.600 0.159 0.000 1.179 88 S CA -1.817 56.496 58.200 0.187 0.000 0.838 88 S CB 1.564 64.849 63.200 0.141 0.000 1.206 88 S HN -0.152 8.249 8.310 0.151 0.000 0.523 89 H N -3.475 115.613 119.070 0.031 0.000 3.566 89 H HA 0.358 4.977 4.556 -0.035 -0.083 0.259 89 H C 0.287 175.571 175.328 -0.073 0.000 1.184 89 H CA -0.398 55.635 56.048 -0.027 0.000 1.107 89 H CB 0.937 30.684 29.762 -0.025 0.000 1.726 89 H HN 0.456 8.412 8.280 -0.540 0.000 0.743 90 R N -2.242 118.053 120.500 -0.342 0.000 3.928 90 R HA -0.518 3.586 4.340 -0.393 0.000 0.417 90 R C -0.238 175.876 176.300 -0.310 0.000 0.647 90 R CA 3.835 59.746 56.100 -0.314 0.000 1.610 90 R CB -1.617 28.573 30.300 -0.183 0.000 2.164 90 R HN -0.387 7.635 8.270 -0.414 0.000 0.406 91 T N 0.526 114.955 114.554 -0.209 0.000 2.821 91 T HA -0.325 3.993 4.350 -0.052 0.000 0.267 91 T C 1.214 175.851 174.700 -0.106 0.000 1.046 91 T CA 4.725 66.791 62.100 -0.057 0.000 1.139 91 T CB -0.491 68.479 68.868 0.170 0.000 0.871 91 T HN -0.338 7.708 8.240 -0.133 0.115 0.454 92 E N 1.407 121.411 120.200 -0.327 0.000 2.106 92 E HA -0.299 4.049 4.350 -0.003 0.000 0.192 92 E C 1.377 177.819 176.600 -0.263 0.000 0.984 92 E CA 2.900 59.187 56.400 -0.189 0.000 0.806 92 E CB -0.379 29.175 29.700 -0.244 0.000 0.750 92 E HN -0.071 7.804 8.360 -0.809 0.000 0.458 93 M N -1.368 117.812 119.600 -0.700 0.000 2.080 93 M HA -0.327 2.611 4.480 -2.570 0.000 0.260 93 M C 1.940 177.831 176.300 -0.682 0.000 1.068 93 M CA 2.892 57.385 55.300 -1.345 0.000 1.109 93 M CB -0.447 31.379 32.600 -1.290 0.000 1.342 93 M HN -0.226 7.581 8.290 -0.664 0.085 0.405 94 D N -1.177 118.993 120.400 -0.384 0.000 2.178 94 D HA -0.253 4.228 4.640 -0.265 0.000 0.202 94 D C 1.792 178.050 176.300 -0.069 0.000 0.974 94 D CA 3.284 57.157 54.000 -0.213 0.000 0.841 94 D CB -0.040 40.674 40.800 -0.142 0.000 0.953 94 D HN -0.319 7.834 8.370 -0.361 0.000 0.478 95 W N -2.383 118.813 121.300 -0.173 0.000 2.525 95 W HA -0.215 4.399 4.660 -0.076 0.000 0.259 95 W C -0.155 176.362 176.519 -0.004 0.000 1.253 95 W CA 2.921 60.220 57.345 -0.078 0.000 1.262 95 W CB 0.556 29.986 29.460 -0.051 0.000 1.122 95 W HN -0.539 7.565 8.180 0.106 0.140 0.607 96 V N -3.551 116.455 119.914 0.152 0.000 3.572 96 V HA 0.060 4.118 4.120 -0.103 0.000 0.260 96 V C 0.296 176.394 176.094 0.007 0.000 1.324 96 V CA -0.543 61.817 62.300 0.100 0.000 1.068 96 V CB 1.701 33.761 31.823 0.394 0.000 0.837 96 V HN -0.866 7.350 8.190 0.113 0.041 0.450 97 L N -1.121 120.082 121.223 -0.032 0.000 2.549 97 L HA -0.178 4.165 4.340 0.006 0.000 0.229 97 L C 0.167 176.994 176.870 -0.072 0.000 1.158 97 L CA 1.573 56.383 54.840 -0.049 0.000 0.842 97 L CB -1.149 40.824 42.059 -0.143 0.000 0.952 97 L HN -0.415 7.765 8.230 -0.084 0.000 0.452 98 K N -6.146 114.195 120.400 -0.098 0.000 2.562 98 K HA 0.104 4.382 4.320 -0.071 0.000 0.201 98 K C -0.798 175.752 176.600 -0.083 0.000 1.131 98 K CA -0.008 56.225 56.287 -0.089 0.000 1.059 98 K CB 0.690 33.138 32.500 -0.086 0.000 0.913 98 K HN -0.405 7.697 8.250 -0.112 0.081 0.563 99 H N -0.770 118.124 119.070 -0.293 0.000 3.566 99 H HA 0.172 4.556 4.556 -0.286 0.000 0.259 99 H C -0.752 174.384 175.328 -0.319 0.000 1.184 99 H CA -0.603 55.228 56.048 -0.363 0.000 1.107 99 H CB 1.846 31.238 29.762 -0.617 0.000 1.726 99 H HN -0.664 7.420 8.280 -0.141 0.111 0.743 100 S N 1.205 116.724 115.700 -0.302 0.000 2.566 100 S HA -0.035 4.285 4.470 -0.250 0.000 0.280 100 S C 0.064 174.477 174.600 -0.312 0.000 1.343 100 S CA 0.895 58.920 58.200 -0.290 0.000 1.036 100 S CB 0.609 63.638 63.200 -0.285 0.000 0.866 100 S HN -0.724 7.444 8.310 -0.237 0.000 0.526 101 G N 0.509 109.163 108.800 -0.243 0.000 2.451 101 G HA2 0.101 3.963 3.960 -0.164 0.000 0.292 101 G HA3 0.101 3.923 3.960 -0.230 0.000 0.292 101 G C -2.911 171.911 174.900 -0.130 0.000 1.427 101 G CA -0.595 44.388 45.100 -0.194 0.000 0.792 101 G HN -0.044 8.128 8.290 -0.196 0.000 0.498 102 P HA 0.000 4.380 4.420 -0.066 0.000 0.216 102 P CA 0.000 63.057 63.100 -0.072 0.000 0.800 102 P CB 0.000 31.663 31.700 -0.061 0.000 0.726