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 2hdc_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKPPYSYIAL ITMAILQSPQ KKLTLSGICE FISNRFPYYR EKFPAWQNSI DATA SEQUENCE RHNLSLNDCF VKIPREPGNP GKGNYWTLDP QSEDMFDNGS FLRRRKR 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 2 V HA 0.000 3.983 4.120 -0.228 0.000 0.244 2 V C 0.000 175.794 176.094 -0.500 0.000 1.182 2 V CA 0.000 62.123 62.300 -0.295 0.000 1.235 2 V CB 0.000 31.636 31.823 -0.312 0.000 1.184 3 K N 1.944 122.205 120.400 -0.232 0.000 7.329 3 K HA -0.106 4.196 4.320 -0.030 0.000 0.591 3 K C -2.162 174.471 176.600 0.054 0.000 2.583 3 K CA 0.144 56.366 56.287 -0.109 0.000 2.016 3 K CB 0.007 32.405 32.500 -0.170 0.000 2.225 3 K HN -0.111 8.055 8.250 -0.139 0.000 0.215 4 P HA 0.285 4.796 4.420 0.153 0.000 0.274 4 P C -2.323 175.166 177.300 0.315 0.000 1.256 4 P CA -1.000 62.213 63.100 0.188 0.000 0.795 4 P CB -0.265 31.521 31.700 0.142 0.000 1.038 5 P HA -0.005 4.587 4.420 0.287 0.000 0.276 5 P C -1.644 175.828 177.300 0.286 0.000 1.261 5 P CA -0.133 63.097 63.100 0.217 0.000 0.800 5 P CB 1.081 32.801 31.700 0.034 0.000 1.066 6 Y N -2.342 118.000 120.300 0.070 0.000 2.644 6 Y HA 0.042 4.635 4.550 0.071 0.000 0.338 6 Y C -1.038 174.930 175.900 0.114 0.000 1.119 6 Y CA -1.276 56.879 58.100 0.091 0.000 1.060 6 Y CB 3.474 42.003 38.460 0.116 0.000 1.294 6 Y HN -0.351 8.098 8.280 0.282 0.000 0.472 7 S N 1.098 116.905 115.700 0.179 0.000 2.481 7 S HA -0.082 4.432 4.470 0.074 0.000 0.282 7 S C -0.115 174.701 174.600 0.361 0.000 1.243 7 S CA 0.223 58.533 58.200 0.182 0.000 1.078 7 S CB 0.127 63.400 63.200 0.122 0.000 0.916 7 S HN 0.124 8.442 8.310 0.013 0.000 0.495 8 Y N 5.835 126.118 120.300 -0.029 0.000 2.365 8 Y HA -0.103 4.437 4.550 -0.017 0.000 0.293 8 Y C 1.596 177.532 175.900 0.060 0.000 1.119 8 Y CA 1.311 59.386 58.100 -0.043 0.000 1.203 8 Y CB -0.184 38.158 38.460 -0.197 0.000 1.026 8 Y HN 0.357 8.788 8.280 0.252 0.000 0.549 9 I N -2.784 117.923 120.570 0.229 0.000 2.264 9 I HA -0.408 4.000 4.170 0.149 -0.149 0.248 9 I C 1.484 177.722 176.117 0.201 0.000 1.111 9 I CA 3.303 64.705 61.300 0.170 0.000 1.382 9 I CB -1.576 36.497 38.000 0.121 0.000 1.060 9 I HN -0.723 7.685 8.210 0.199 -0.079 0.418 10 A N 1.271 124.244 122.820 0.254 0.000 1.858 10 A HA -0.241 4.278 4.320 0.331 0.000 0.216 10 A C 2.523 180.294 177.584 0.311 0.000 1.190 10 A CA 2.804 55.031 52.037 0.317 0.000 0.617 10 A CB -0.655 18.576 19.000 0.385 0.000 0.827 10 A HN -0.154 8.143 8.150 0.253 0.005 0.443 11 L N -2.354 119.060 121.223 0.319 0.000 2.127 11 L HA -0.263 4.331 4.340 0.423 0.000 0.211 11 L C 2.639 179.715 176.870 0.343 0.000 1.089 11 L CA 2.572 57.627 54.840 0.358 0.000 0.757 11 L CB -1.474 40.769 42.059 0.308 0.000 0.899 11 L HN -0.621 7.791 8.230 0.304 0.000 0.434 12 I N 0.284 120.996 120.570 0.238 0.000 2.133 12 I HA -0.448 3.857 4.170 0.225 0.000 0.238 12 I C 1.788 177.949 176.117 0.074 0.000 1.074 12 I CA 3.924 65.333 61.300 0.182 0.000 1.342 12 I CB -0.482 37.617 38.000 0.166 0.000 1.053 12 I HN 0.661 8.790 8.210 0.219 0.213 0.404 13 T N 1.201 115.747 114.554 -0.014 0.000 2.721 13 T HA -0.453 3.683 4.350 -0.357 0.000 0.268 13 T C 2.139 176.688 174.700 -0.251 0.000 1.038 13 T CA 3.722 65.631 62.100 -0.319 0.000 1.145 13 T CB -0.621 67.875 68.868 -0.619 0.000 0.858 13 T HN 0.458 8.615 8.240 0.050 0.113 0.459 14 M N 0.322 119.910 119.600 -0.020 0.000 2.288 14 M HA -0.149 4.327 4.480 -0.008 0.000 0.266 14 M C 1.173 177.432 176.300 -0.069 0.000 1.072 14 M CA 3.078 58.403 55.300 0.042 0.000 1.132 14 M CB -0.318 32.425 32.600 0.238 0.000 1.386 14 M HN -0.041 8.221 8.290 0.099 0.088 0.432 15 A N 0.080 122.861 122.820 -0.064 0.000 1.969 15 A HA -0.225 3.520 4.320 -0.960 0.000 0.218 15 A C 1.358 178.767 177.584 -0.293 0.000 1.169 15 A CA 2.587 54.390 52.037 -0.390 0.000 0.635 15 A CB -0.765 18.203 19.000 -0.054 0.000 0.810 15 A HN -0.125 7.866 8.150 0.098 0.218 0.445 16 I N -2.348 118.130 120.570 -0.155 0.000 2.400 16 I HA -0.169 3.921 4.170 -0.134 0.000 0.248 16 I C 1.978 178.015 176.117 -0.134 0.000 1.109 16 I CA 1.154 62.379 61.300 -0.125 0.000 1.425 16 I CB 1.088 39.057 38.000 -0.053 0.000 1.094 16 I HN -0.250 7.787 8.210 -0.110 0.107 0.425 17 L N -1.444 119.688 121.223 -0.152 0.000 2.017 17 L HA -0.334 3.946 4.340 -0.100 0.000 0.208 17 L C 1.231 178.048 176.870 -0.089 0.000 1.073 17 L CA 2.742 57.513 54.840 -0.115 0.000 0.745 17 L CB -0.320 41.669 42.059 -0.116 0.000 0.894 17 L HN 0.096 8.103 8.230 -0.178 0.116 0.432 18 Q N -3.501 116.227 119.800 -0.121 0.000 2.376 18 Q HA -0.214 4.085 4.340 -0.069 0.000 0.211 18 Q C 0.035 175.958 176.000 -0.129 0.000 0.986 18 Q CA 1.805 57.531 55.803 -0.128 0.000 0.886 18 Q CB -0.109 28.495 28.738 -0.223 0.000 0.927 18 Q HN 0.243 8.292 8.270 -0.145 0.134 0.457 19 S N -1.402 114.217 115.700 -0.135 0.000 2.252 19 S HA 0.427 4.839 4.470 -0.096 0.000 0.180 19 S C -1.576 172.983 174.600 -0.068 0.000 1.534 19 S CA -3.663 54.473 58.200 -0.107 0.000 1.141 19 S CB 0.198 63.320 63.200 -0.130 0.000 1.122 19 S HN -0.475 7.553 8.310 -0.144 0.196 0.475 20 P HA 0.014 4.418 4.420 -0.028 0.000 0.242 20 P C 0.416 177.705 177.300 -0.018 0.000 1.197 20 P CA 0.972 64.056 63.100 -0.027 0.000 0.765 20 P CB 0.263 31.953 31.700 -0.016 0.000 0.936 21 Q N -1.421 118.366 119.800 -0.023 0.000 2.515 21 Q HA -0.164 4.172 4.340 -0.006 0.000 0.212 21 Q C -0.623 175.376 176.000 -0.002 0.000 0.970 21 Q CA 0.321 56.118 55.803 -0.011 0.000 0.941 21 Q CB -0.328 28.403 28.738 -0.011 0.000 0.998 21 Q HN -0.025 8.141 8.270 -0.035 0.083 0.518 22 K N -3.237 117.159 120.400 -0.008 0.000 3.549 22 K HA -0.319 3.998 4.320 -0.005 0.000 0.275 22 K C -1.147 175.461 176.600 0.012 0.000 1.060 22 K CA 0.969 57.257 56.287 0.001 0.000 0.812 22 K CB -2.760 29.744 32.500 0.007 0.000 1.374 22 K HN -0.609 7.549 8.250 -0.019 0.080 0.455 23 K N -2.426 117.973 120.400 -0.001 0.000 2.774 23 K HA 0.219 4.565 4.320 0.043 0.000 0.283 23 K C -2.845 173.736 176.600 -0.032 0.000 1.050 23 K CA -0.207 56.093 56.287 0.022 0.000 0.872 23 K CB 3.311 35.855 32.500 0.073 0.000 1.434 23 K HN -0.391 7.845 8.250 -0.024 0.000 0.372 24 L N -0.360 120.844 121.223 -0.031 0.000 2.710 24 L HA 0.338 4.597 4.340 -0.135 0.000 0.260 24 L C -3.028 173.780 176.870 -0.103 0.000 0.993 24 L CA 0.048 54.827 54.840 -0.101 0.000 0.877 24 L CB 4.718 46.701 42.059 -0.126 0.000 1.461 24 L HN 0.825 9.075 8.230 0.034 0.000 0.413 25 T N -1.036 113.387 114.554 -0.218 0.000 2.928 25 T HA 0.308 4.542 4.350 -0.193 0.000 0.296 25 T C 0.583 174.999 174.700 -0.473 0.000 1.000 25 T CA -2.193 59.732 62.100 -0.292 0.000 0.989 25 T CB 2.006 70.691 68.868 -0.305 0.000 1.005 25 T HN -0.231 7.874 8.240 -0.225 0.000 0.442 26 L N 5.028 125.697 121.223 -0.923 0.000 2.021 26 L HA -0.339 3.337 4.340 -1.106 0.000 0.215 26 L C 0.990 177.631 176.870 -0.383 0.000 1.074 26 L CA 3.991 58.238 54.840 -0.988 0.000 0.760 26 L CB -0.446 40.890 42.059 -1.204 0.000 0.889 26 L HN 0.532 8.038 8.230 -1.206 0.000 0.433 27 S N -0.574 114.984 115.700 -0.236 0.000 2.356 27 S HA -0.256 4.184 4.470 -0.049 0.000 0.223 27 S C 2.402 176.955 174.600 -0.078 0.000 1.032 27 S CA 3.731 61.873 58.200 -0.098 0.000 1.005 27 S CB -1.087 62.077 63.200 -0.060 0.000 0.867 27 S HN -0.559 7.798 8.310 -0.236 -0.188 0.449 28 G N 1.803 110.531 108.800 -0.121 0.000 2.442 28 G HA2 -0.255 3.674 3.960 -0.051 0.000 0.219 28 G HA3 -0.255 3.634 3.960 -0.117 0.000 0.219 28 G C 1.570 176.473 174.900 0.004 0.000 1.141 28 G CA 1.928 46.982 45.100 -0.078 0.000 0.763 28 G HN -0.773 7.343 8.290 -0.175 0.069 0.554 29 I N 2.276 122.830 120.570 -0.026 0.000 2.202 29 I HA -0.279 4.087 4.170 0.328 0.000 0.242 29 I C 1.371 177.580 176.117 0.153 0.000 1.091 29 I CA 1.651 63.035 61.300 0.140 0.000 1.368 29 I CB -0.083 37.927 38.000 0.017 0.000 1.058 29 I HN 0.427 8.356 8.210 -0.143 0.195 0.410 30 C N 0.136 119.468 119.300 0.053 0.000 2.411 30 C HA -0.591 3.913 4.460 0.072 0.000 0.279 30 C C 1.689 176.707 174.990 0.046 0.000 1.288 30 C CA 4.488 63.551 59.018 0.075 0.000 1.764 30 C CB -0.564 27.261 27.740 0.141 0.000 1.974 30 C HN -0.010 8.140 8.230 -0.010 0.073 0.498 31 E N 1.524 121.753 120.200 0.048 0.000 2.076 31 E HA -0.158 4.198 4.350 0.009 0.000 0.190 31 E C 1.863 178.476 176.600 0.022 0.000 0.979 31 E CA 2.531 58.946 56.400 0.025 0.000 0.807 31 E CB -0.019 29.693 29.700 0.020 0.000 0.761 31 E HN -0.255 8.015 8.360 0.048 0.119 0.454 32 F N 1.166 121.084 119.950 -0.054 0.000 2.269 32 F HA -0.257 4.227 4.527 -0.072 0.000 0.301 32 F C 1.550 177.316 175.800 -0.055 0.000 1.082 32 F CA 2.801 60.765 58.000 -0.059 0.000 1.360 32 F CB 0.025 38.994 39.000 -0.052 0.000 1.041 32 F HN 0.268 8.519 8.300 0.236 0.190 0.512 33 I N -0.282 119.969 120.570 -0.532 0.000 2.270 33 I HA -0.360 3.268 4.170 -0.902 0.000 0.239 33 I C 1.731 177.655 176.117 -0.322 0.000 1.080 33 I CA 1.114 62.090 61.300 -0.539 0.000 1.383 33 I CB -1.441 36.427 38.000 -0.219 0.000 1.097 33 I HN 0.444 8.435 8.210 -0.177 0.113 0.420 34 S N 1.385 116.934 115.700 -0.252 0.000 2.400 34 S HA -0.345 4.107 4.470 -0.274 -0.146 0.232 34 S C 2.069 176.550 174.600 -0.197 0.000 1.025 34 S CA 3.129 61.202 58.200 -0.213 0.000 0.993 34 S CB -0.530 62.609 63.200 -0.101 0.000 0.808 34 S HN 0.072 8.264 8.310 -0.196 0.000 0.478 35 N N 0.291 118.873 118.700 -0.196 0.000 2.270 35 N HA -0.201 4.457 4.740 -0.137 0.000 0.181 35 N C 1.420 176.765 175.510 -0.275 0.000 1.016 35 N CA 2.023 54.967 53.050 -0.176 0.000 0.870 35 N CB 0.453 38.876 38.487 -0.106 0.000 0.979 35 N HN 0.158 8.305 8.380 -0.186 0.121 0.431 36 R N -1.780 118.452 120.500 -0.446 0.000 2.057 36 R HA -0.119 3.906 4.340 -0.525 0.000 0.224 36 R C 0.935 176.717 176.300 -0.863 0.000 1.136 36 R CA 1.366 57.031 56.100 -0.725 0.000 0.968 36 R CB 1.180 30.823 30.300 -1.095 0.000 0.863 36 R HN -0.499 7.350 8.270 -0.474 0.137 0.433 37 F N -2.366 117.335 119.950 -0.415 0.000 2.402 37 F HA 0.425 4.651 4.527 -0.502 0.000 0.355 37 F C -2.257 173.264 175.800 -0.464 0.000 1.123 37 F CA -2.789 54.852 58.000 -0.599 0.000 1.021 37 F CB 0.210 38.457 39.000 -1.254 0.000 1.160 37 F HN 0.293 8.215 8.300 -0.428 0.121 0.451 38 P HA -0.063 4.292 4.420 -0.108 0.000 0.216 38 P C 0.300 177.581 177.300 -0.032 0.000 1.156 38 P CA 1.437 64.480 63.100 -0.095 0.000 0.855 38 P CB 0.777 32.442 31.700 -0.058 0.000 0.786 39 Y N -1.550 118.676 120.300 -0.124 0.000 2.193 39 Y HA -0.383 4.170 4.550 0.005 0.000 0.285 39 Y C 0.490 176.444 175.900 0.091 0.000 1.166 39 Y CA 3.025 61.114 58.100 -0.018 0.000 1.181 39 Y CB -1.188 37.259 38.460 -0.022 0.000 0.976 39 Y HN 0.147 8.467 8.280 0.066 0.000 0.520 40 Y N -4.447 115.466 120.300 -0.645 0.000 2.242 40 Y HA -0.232 3.610 4.550 -1.180 0.000 0.291 40 Y C 1.830 177.192 175.900 -0.897 0.000 1.137 40 Y CA 1.792 59.242 58.100 -1.084 0.000 1.181 40 Y CB -0.773 36.886 38.460 -1.336 0.000 0.989 40 Y HN 0.001 8.017 8.280 -0.427 0.007 0.527 41 R N -1.700 118.612 120.500 -0.313 0.000 2.275 41 R HA -0.192 4.170 4.340 0.037 0.000 0.199 41 R C 1.477 177.805 176.300 0.047 0.000 0.989 41 R CA 2.203 58.260 56.100 -0.072 0.000 1.016 41 R CB -0.183 30.083 30.300 -0.056 0.000 0.918 41 R HN -0.284 7.736 8.270 -0.237 0.108 0.473 42 E N -0.448 119.770 120.200 0.031 0.000 2.030 42 E HA -0.157 4.234 4.350 0.069 0.000 0.189 42 E C 1.091 177.775 176.600 0.140 0.000 0.974 42 E CA 2.073 58.531 56.400 0.097 0.000 0.807 42 E CB 0.337 30.123 29.700 0.144 0.000 0.771 42 E HN -0.421 7.751 8.360 -0.007 0.183 0.451 43 K N -2.279 118.224 120.400 0.172 0.000 2.021 43 K HA -0.189 4.255 4.320 0.207 0.000 0.205 43 K C 0.743 177.502 176.600 0.266 0.000 1.047 43 K CA 0.422 56.841 56.287 0.220 0.000 0.943 43 K CB 0.665 33.348 32.500 0.305 0.000 0.725 43 K HN -0.473 7.866 8.250 0.148 0.000 0.439 44 F N -0.720 119.228 119.950 -0.004 0.000 2.694 44 F HA -0.238 4.328 4.527 0.015 -0.030 0.215 44 F C -1.739 174.208 175.800 0.246 0.000 1.032 44 F CA -0.481 57.554 58.000 0.058 0.000 0.871 44 F CB -1.119 37.840 39.000 -0.068 0.000 0.776 44 F HN -0.409 7.878 8.300 -0.022 0.000 0.850 45 P HA -0.038 4.546 4.420 0.274 0.000 0.246 45 P C -1.328 176.139 177.300 0.279 0.000 1.686 45 P CA -0.765 62.518 63.100 0.306 0.000 0.867 45 P CB -1.828 29.992 31.700 0.199 0.000 1.733 46 A N -3.301 119.794 122.820 0.459 0.000 3.364 46 A HA -0.222 4.383 4.320 0.474 0.000 0.262 46 A C -0.385 177.361 177.584 0.270 0.000 1.301 46 A CA 0.064 52.320 52.037 0.365 0.000 0.745 46 A CB -2.222 16.883 19.000 0.174 0.000 1.039 46 A HN -0.013 8.462 8.150 0.739 0.119 0.428 47 W N -0.850 120.429 121.300 -0.034 0.000 3.180 47 W HA -0.182 4.393 4.660 -0.142 0.000 0.254 47 W C 0.609 177.112 176.519 -0.027 0.000 1.318 47 W CA 2.256 59.408 57.345 -0.321 0.000 1.608 47 W CB 0.094 28.844 29.460 -1.184 0.000 1.124 47 W HN 0.319 8.824 8.180 0.542 0.000 0.694 48 Q N 1.071 121.085 119.800 0.356 0.000 1.965 48 Q HA -0.354 4.153 4.340 0.278 0.000 0.200 48 Q C 1.343 177.454 176.000 0.185 0.000 0.981 48 Q CA 3.878 59.847 55.803 0.277 0.000 0.834 48 Q CB -0.654 28.247 28.738 0.271 0.000 0.900 48 Q HN 0.286 8.753 8.270 0.460 0.079 0.426 49 N N -1.359 117.431 118.700 0.151 0.000 2.300 49 N HA -0.180 4.661 4.740 0.168 0.000 0.179 49 N C 2.719 178.289 175.510 0.100 0.000 1.016 49 N CA 2.726 55.851 53.050 0.126 0.000 0.876 49 N CB -0.752 37.779 38.487 0.074 0.000 0.979 49 N HN 0.057 8.527 8.380 0.150 0.000 0.432 50 S N 1.776 117.481 115.700 0.008 0.000 2.353 50 S HA -0.353 4.019 4.470 -0.164 0.000 0.222 50 S C 1.455 176.100 174.600 0.075 0.000 1.035 50 S CA 4.093 62.233 58.200 -0.099 0.000 1.025 50 S CB 0.050 63.051 63.200 -0.332 0.000 0.902 50 S HN -0.647 7.669 8.310 0.009 0.000 0.440 51 I N 0.898 121.524 120.570 0.093 0.000 2.133 51 I HA -0.434 3.837 4.170 0.168 0.000 0.238 51 I C 1.789 178.000 176.117 0.156 0.000 1.074 51 I CA 2.668 64.045 61.300 0.128 0.000 1.342 51 I CB -0.761 37.302 38.000 0.104 0.000 1.053 51 I HN -0.145 7.969 8.210 0.064 0.134 0.404 52 R N -2.168 118.427 120.500 0.158 0.000 2.154 52 R HA -0.457 3.999 4.340 0.194 0.000 0.248 52 R C 2.437 178.938 176.300 0.336 0.000 1.155 52 R CA 3.792 60.055 56.100 0.272 0.000 0.979 52 R CB -0.463 30.035 30.300 0.330 0.000 0.869 52 R HN -0.058 8.296 8.270 0.140 0.000 0.452 53 H N 0.918 120.076 119.070 0.147 0.000 2.276 53 H HA -0.211 4.408 4.556 0.106 0.000 0.301 53 H C 2.111 177.487 175.328 0.079 0.000 1.073 53 H CA 3.599 59.701 56.048 0.089 0.000 1.311 53 H CB 0.217 29.986 29.762 0.011 0.000 1.379 53 H HN 0.392 8.627 8.280 0.294 0.222 0.494 54 N N -0.686 118.087 118.700 0.122 0.000 2.520 54 N HA -0.252 4.444 4.740 -0.075 0.000 0.185 54 N C 2.160 177.725 175.510 0.091 0.000 1.068 54 N CA 2.841 55.930 53.050 0.065 0.000 0.911 54 N CB 0.145 38.745 38.487 0.187 0.000 0.961 54 N HN 0.084 8.617 8.380 0.255 0.000 0.446 55 L N 0.406 121.740 121.223 0.185 0.000 2.084 55 L HA -0.027 4.501 4.340 0.312 0.000 0.202 55 L C 0.937 178.046 176.870 0.399 0.000 1.074 55 L CA 2.251 57.311 54.840 0.367 0.000 0.757 55 L CB -0.118 42.159 42.059 0.363 0.000 0.918 55 L HN 0.307 8.480 8.230 0.204 0.180 0.444 56 S N -0.280 115.600 115.700 0.301 0.000 2.356 56 S HA -0.176 3.766 4.470 -0.881 0.000 0.219 56 S C 1.593 175.979 174.600 -0.357 0.000 1.036 56 S CA 3.086 61.186 58.200 -0.167 0.000 0.965 56 S CB 0.593 63.846 63.200 0.089 0.000 0.864 56 S HN 0.242 8.652 8.310 0.368 0.121 0.471 57 L N 3.399 124.460 121.223 -0.271 0.000 2.505 57 L HA -0.219 3.951 4.340 -0.284 0.000 0.275 57 L C -1.685 175.024 176.870 -0.269 0.000 1.264 57 L CA 1.194 55.827 54.840 -0.346 0.000 1.148 57 L CB -1.712 39.957 42.059 -0.649 0.000 1.377 57 L HN 0.201 8.192 8.230 -0.225 0.104 0.442 58 N N 2.379 120.931 118.700 -0.247 0.000 2.498 58 N HA -0.173 4.495 4.740 -0.120 0.000 0.281 58 N C 0.182 175.574 175.510 -0.197 0.000 1.165 58 N CA 1.848 54.800 53.050 -0.164 0.000 2.149 58 N CB 0.379 38.809 38.487 -0.094 0.000 1.976 58 N HN 0.206 8.387 8.380 -0.302 0.018 1.268 59 D N 1.776 121.993 120.400 -0.304 0.000 2.097 59 D HA -0.109 4.446 4.640 -0.142 0.000 0.197 59 D C 0.246 176.307 176.300 -0.399 0.000 0.984 59 D CA 2.506 56.321 54.000 -0.308 0.000 0.826 59 D CB 0.717 41.359 40.800 -0.263 0.000 0.973 59 D HN -0.299 7.869 8.370 -0.336 0.000 0.460 60 C N -2.236 116.646 119.300 -0.696 0.000 4.236 60 C HA -0.335 3.832 4.460 -0.489 0.000 0.311 60 C C -1.342 173.462 174.990 -0.310 0.000 1.225 60 C CA 0.197 58.940 59.018 -0.458 0.000 2.165 60 C CB -1.968 25.637 27.740 -0.226 0.000 1.316 60 C HN -0.304 7.338 8.230 -0.980 0.000 0.670 61 F N -2.874 117.045 119.950 -0.052 0.000 2.780 61 F HA 0.243 4.740 4.527 -0.050 0.000 0.394 61 F C -2.149 173.573 175.800 -0.130 0.000 1.244 61 F CA -3.177 54.785 58.000 -0.064 0.000 1.133 61 F CB 0.636 39.622 39.000 -0.023 0.000 1.528 61 F HN -0.836 6.623 8.300 -1.401 0.000 0.496 62 V N 1.322 121.368 119.914 0.220 0.000 2.555 62 V HA 0.284 4.388 4.120 -0.026 0.000 0.302 62 V C -1.236 174.735 176.094 -0.205 0.000 1.038 62 V CA -1.433 60.863 62.300 -0.007 0.000 0.887 62 V CB 1.388 33.199 31.823 -0.021 0.000 0.991 62 V HN 0.282 8.592 8.190 0.201 0.000 0.434 63 K N 4.685 124.857 120.400 -0.381 0.000 2.352 63 K HA 0.266 4.218 4.320 -0.614 0.000 0.240 63 K C -1.121 175.287 176.600 -0.320 0.000 1.017 63 K CA -1.722 54.155 56.287 -0.683 0.000 0.851 63 K CB 3.020 34.518 32.500 -1.670 0.000 1.261 63 K HN 0.131 8.200 8.250 -0.300 0.000 0.451 64 I N -3.236 117.217 120.570 -0.195 0.000 2.389 64 I HA 0.533 4.671 4.170 -0.054 0.000 0.288 64 I C -2.072 174.071 176.117 0.044 0.000 0.999 64 I CA -3.321 57.963 61.300 -0.027 0.000 1.129 64 I CB 1.068 39.098 38.000 0.050 0.000 1.288 64 I HN 0.103 8.197 8.210 -0.192 0.000 0.444 65 P HA -0.007 4.472 4.420 0.097 0.000 0.293 65 P C -1.101 176.248 177.300 0.081 0.000 1.298 65 P CA -1.046 62.093 63.100 0.065 0.000 0.757 65 P CB 0.707 32.428 31.700 0.036 0.000 1.262 66 R N -0.112 120.435 120.500 0.079 0.000 2.976 66 R HA -0.264 4.128 4.340 0.087 0.000 0.354 66 R C -0.240 176.095 176.300 0.058 0.000 0.794 66 R CA 0.855 56.999 56.100 0.072 0.000 1.085 66 R CB -1.116 29.218 30.300 0.058 0.000 0.896 66 R HN 0.260 8.576 8.270 0.076 0.000 0.393 67 E N 6.687 126.929 120.200 0.069 0.000 2.243 67 E HA 0.361 4.734 4.350 0.037 0.000 0.260 67 E C -1.385 175.244 176.600 0.048 0.000 0.985 67 E CA -3.296 53.136 56.400 0.053 0.000 0.858 67 E CB 1.368 31.103 29.700 0.058 0.000 1.210 67 E HN 0.035 8.577 8.360 0.090 -0.128 0.411 68 P HA -0.015 4.423 4.420 0.029 0.000 0.225 68 P C -1.399 175.922 177.300 0.035 0.000 1.768 68 P CA -0.046 63.070 63.100 0.027 0.000 0.943 68 P CB -1.668 30.041 31.700 0.015 0.000 1.936 69 G N 0.217 109.049 108.800 0.054 0.000 4.890 69 G HA2 -0.042 3.952 3.960 0.055 0.000 0.225 69 G HA3 -0.042 3.964 3.960 0.075 0.000 0.225 69 G C -2.098 172.858 174.900 0.093 0.000 2.100 69 G CA 0.889 46.031 45.100 0.069 0.000 0.773 69 G HN 0.178 8.421 8.290 0.060 0.083 0.279 70 N N -0.043 118.703 118.700 0.075 0.000 2.723 70 N HA 0.478 5.330 4.740 0.082 -0.063 0.290 70 N C -2.199 173.342 175.510 0.052 0.000 1.882 70 N CA -2.412 50.683 53.050 0.075 0.000 0.851 70 N CB 0.388 38.928 38.487 0.088 0.000 1.234 70 N HN -0.529 7.887 8.380 0.061 0.000 0.491 71 P HA -0.010 4.427 4.420 0.029 0.000 0.244 71 P C 0.036 177.350 177.300 0.023 0.000 1.769 71 P CA -0.767 62.351 63.100 0.030 0.000 1.102 71 P CB -1.340 30.375 31.700 0.025 0.000 1.937 72 G N 5.218 114.033 108.800 0.025 0.000 3.626 72 G HA2 -0.240 3.729 3.960 0.015 0.000 0.241 72 G HA3 -0.240 3.726 3.960 0.010 0.000 0.241 72 G C -1.090 173.823 174.900 0.022 0.000 1.824 72 G CA 0.006 45.116 45.100 0.017 0.000 1.511 72 G HN 0.185 8.469 8.290 0.030 0.024 0.600 73 K N 1.790 122.200 120.400 0.017 0.000 3.350 73 K HA 0.158 4.496 4.320 0.030 0.000 0.181 73 K C -1.233 175.372 176.600 0.008 0.000 1.064 73 K CA -0.419 55.877 56.287 0.016 0.000 0.839 73 K CB 0.418 32.920 32.500 0.003 0.000 0.819 73 K HN -0.330 7.928 8.250 0.012 0.000 0.523 74 G N 1.993 110.811 108.800 0.030 0.000 3.986 74 G HA2 0.216 4.169 3.960 -0.012 0.000 0.343 74 G HA3 0.216 4.204 3.960 0.047 0.000 0.343 74 G C -1.538 173.413 174.900 0.086 0.000 1.413 74 G CA -1.243 43.876 45.100 0.033 0.000 1.143 74 G HN -0.027 8.290 8.290 0.045 0.000 0.488 75 N N 2.980 121.719 118.700 0.066 0.000 2.813 75 N HA -0.050 4.827 4.740 0.228 0.000 0.320 75 N C -1.855 173.742 175.510 0.145 0.000 1.315 75 N CA -1.455 51.702 53.050 0.177 0.000 0.871 75 N CB 2.277 40.898 38.487 0.224 0.000 1.241 75 N HN -0.649 7.732 8.380 0.001 0.000 0.602 76 Y N -3.370 117.058 120.300 0.213 0.000 2.479 76 Y HA 0.089 4.730 4.550 0.151 0.000 0.338 76 Y C -2.517 173.584 175.900 0.336 0.000 1.055 76 Y CA -0.199 58.018 58.100 0.195 0.000 1.023 76 Y CB 4.087 42.600 38.460 0.088 0.000 1.287 76 Y HN -0.362 8.184 8.280 0.443 0.000 0.447 77 W N 2.327 123.627 121.300 -0.000 0.000 2.683 77 W HA 0.243 4.846 4.660 -0.094 0.000 0.329 77 W C -1.745 174.683 176.519 -0.151 0.000 1.037 77 W CA -1.287 55.976 57.345 -0.137 0.000 1.232 77 W CB 3.089 32.374 29.460 -0.292 0.000 1.390 77 W HN 1.431 9.683 8.180 0.288 0.100 0.465 78 T N 5.190 119.718 114.554 -0.044 0.000 2.807 78 T HA 0.398 4.745 4.350 -0.004 0.000 0.279 78 T C -2.089 172.565 174.700 -0.076 0.000 0.993 78 T CA -0.608 61.471 62.100 -0.035 0.000 0.970 78 T CB 1.590 70.461 68.868 0.004 0.000 0.950 78 T HN 0.886 9.040 8.240 -0.143 0.000 0.441 79 L N 2.873 124.080 121.223 -0.027 0.000 2.342 79 L HA 0.524 5.003 4.340 0.231 0.000 0.271 79 L C -1.808 175.115 176.870 0.087 0.000 1.008 79 L CA -1.148 53.754 54.840 0.103 0.000 0.818 79 L CB 2.862 45.013 42.059 0.155 0.000 1.296 79 L HN 0.143 8.360 8.230 -0.021 0.000 0.427 80 D N 3.555 124.021 120.400 0.109 0.000 2.432 80 D HA 0.310 4.977 4.640 0.044 0.000 0.258 80 D C -1.379 174.951 176.300 0.051 0.000 1.146 80 D CA -2.770 51.266 54.000 0.061 0.000 1.015 80 D CB 0.756 41.586 40.800 0.049 0.000 1.107 80 D HN 0.159 8.625 8.370 0.160 0.000 0.529 81 P HA 0.141 4.576 4.420 0.024 0.000 0.235 81 P C -1.600 175.715 177.300 0.025 0.000 1.765 81 P CA 0.535 63.650 63.100 0.025 0.000 1.034 81 P CB -1.112 30.600 31.700 0.020 0.000 1.984 82 Q N 1.108 120.925 119.800 0.029 0.000 2.519 82 Q HA 0.024 4.378 4.340 0.024 0.000 0.248 82 Q C 1.510 177.524 176.000 0.022 0.000 0.804 82 Q CA 1.503 57.320 55.803 0.023 0.000 0.979 82 Q CB 1.764 30.512 28.738 0.016 0.000 1.282 82 Q HN 0.345 8.584 8.270 0.036 0.053 0.558 83 S N 1.666 117.373 115.700 0.013 0.000 2.359 83 S HA -0.418 4.040 4.470 -0.020 0.000 0.223 83 S C 1.518 176.098 174.600 -0.033 0.000 1.039 83 S CA 3.930 62.112 58.200 -0.030 0.000 1.042 83 S CB -0.175 62.992 63.200 -0.054 0.000 0.915 83 S HN -0.407 7.921 8.310 0.030 0.000 0.439 84 E N -2.473 117.711 120.200 -0.026 0.000 2.333 84 E HA -0.304 4.050 4.350 0.006 0.000 0.198 84 E C 1.271 177.925 176.600 0.089 0.000 1.007 84 E CA 2.412 58.825 56.400 0.021 0.000 0.845 84 E CB -0.952 28.754 29.700 0.010 0.000 0.766 84 E HN 0.472 8.820 8.360 -0.021 0.000 0.507 85 D N 1.202 121.642 120.400 0.067 0.000 2.110 85 D HA -0.115 4.563 4.640 0.063 0.000 0.202 85 D C 1.914 178.267 176.300 0.088 0.000 0.975 85 D CA 2.927 56.966 54.000 0.066 0.000 0.839 85 D CB 0.413 41.239 40.800 0.042 0.000 0.996 85 D HN -0.701 7.572 8.370 0.045 0.124 0.464 86 M N -1.841 117.819 119.600 0.100 0.000 2.460 86 M HA -0.201 4.323 4.480 0.074 0.000 0.263 86 M C 2.117 178.530 176.300 0.188 0.000 1.071 86 M CA 3.179 58.548 55.300 0.114 0.000 1.096 86 M CB -0.218 32.442 32.600 0.100 0.000 1.408 86 M HN 0.295 8.531 8.290 0.082 0.102 0.463 87 F N 0.487 120.421 119.950 -0.026 0.000 2.188 87 F HA -0.105 4.389 4.527 -0.053 0.000 0.289 87 F C 1.421 177.207 175.800 -0.024 0.000 1.082 87 F CA 2.353 60.326 58.000 -0.046 0.000 1.282 87 F CB 0.216 39.172 39.000 -0.073 0.000 1.060 87 F HN -0.466 7.859 8.300 0.299 0.154 0.493 88 D N -1.920 118.582 120.400 0.169 0.000 2.133 88 D HA -0.311 4.380 4.640 0.086 0.000 0.195 88 D C 1.615 177.939 176.300 0.039 0.000 0.997 88 D CA 2.810 56.862 54.000 0.087 0.000 0.840 88 D CB 0.162 41.010 40.800 0.081 0.000 0.947 88 D HN -0.274 8.107 8.370 0.211 0.115 0.452 89 N N -0.896 117.828 118.700 0.040 0.000 2.036 89 N HA -0.174 4.579 4.740 0.021 0.000 0.195 89 N C 1.201 176.708 175.510 -0.005 0.000 1.037 89 N CA 1.836 54.898 53.050 0.019 0.000 0.855 89 N CB 0.375 38.876 38.487 0.023 0.000 1.033 89 N HN -0.472 7.946 8.380 0.062 -0.001 0.423 90 G N -1.687 107.092 108.800 -0.034 0.000 2.481 90 G HA2 -0.092 3.845 3.960 -0.039 0.000 0.251 90 G HA3 -0.092 3.802 3.960 -0.110 0.000 0.251 90 G C -1.633 173.226 174.900 -0.068 0.000 1.492 90 G CA -0.256 44.804 45.100 -0.067 0.000 1.060 90 G HN -0.610 7.597 8.290 -0.033 0.064 0.553 91 S N -1.697 113.955 115.700 -0.080 0.000 2.701 91 S HA 0.024 4.489 4.470 -0.009 0.000 0.228 91 S C -0.742 173.893 174.600 0.058 0.000 0.948 91 S CA -0.434 57.758 58.200 -0.014 0.000 1.129 91 S CB 0.643 63.851 63.200 0.013 0.000 1.352 91 S HN -0.253 7.998 8.310 -0.098 0.000 0.446 92 F N 1.568 121.332 119.950 -0.309 0.000 2.975 92 F HA -0.400 3.760 4.527 -0.611 0.000 0.319 92 F C -1.572 174.114 175.800 -0.191 0.000 0.976 92 F CA 0.440 58.244 58.000 -0.326 0.000 1.072 92 F CB -0.742 38.172 39.000 -0.144 0.000 1.165 92 F HN 0.218 8.297 8.300 -0.369 0.000 0.758 93 L N 1.261 122.473 121.223 -0.018 0.000 2.283 93 L HA -0.002 4.378 4.340 0.066 0.000 0.287 93 L C 0.335 177.236 176.870 0.051 0.000 1.073 93 L CA 0.250 55.106 54.840 0.026 0.000 0.822 93 L CB -0.134 41.915 42.059 -0.017 0.000 1.186 93 L HN -0.113 8.009 8.230 -0.181 0.000 0.436 94 R N 6.867 127.433 120.500 0.109 0.000 4.017 94 R HA 0.109 4.518 4.340 0.115 0.000 0.272 94 R C -0.484 175.844 176.300 0.047 0.000 1.516 94 R CA 0.200 56.367 56.100 0.112 0.000 1.519 94 R CB -1.022 29.381 30.300 0.171 0.000 1.422 94 R HN 0.605 8.943 8.270 0.113 0.000 0.719 95 R N -1.012 119.505 120.500 0.028 0.000 2.493 95 R HA -0.116 4.224 4.340 0.001 0.000 0.029 95 R C -1.738 174.564 176.300 0.003 0.000 0.821 95 R CA 0.905 57.008 56.100 0.006 0.000 3.327 95 R CB 0.860 31.158 30.300 -0.004 0.000 0.852 95 R HN -0.413 7.825 8.270 0.029 0.050 0.559 96 R N 0.338 120.839 120.500 0.002 0.000 3.152 96 R HA -0.230 4.108 4.340 -0.003 0.000 0.252 96 R C -1.381 174.916 176.300 -0.004 0.000 0.930 96 R CA 0.247 56.346 56.100 -0.002 0.000 0.642 96 R CB -1.573 28.726 30.300 -0.001 0.000 1.205 96 R HN 0.062 8.335 8.270 0.005 0.000 0.452 97 K N -1.023 119.374 120.400 -0.006 0.000 3.777 97 K HA -0.273 4.042 4.320 -0.008 0.000 0.276 97 K C -0.015 176.579 176.600 -0.009 0.000 0.877 97 K CA 0.818 57.100 56.287 -0.007 0.000 0.724 97 K CB -0.810 31.686 32.500 -0.006 0.000 1.589 97 K HN -0.093 8.154 8.250 -0.005 0.000 0.444 98 R N 0.000 120.493 120.500 -0.011 0.000 2.786 98 R HA 0.000 4.333 4.340 -0.011 0.000 0.208 98 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 98 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 98 R HN 0.000 8.263 8.270 -0.012 0.000 0.535