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 2jn9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKTLRLNNV TLEMAAYQEE SEPKRKIAFT LNVTSETYHD IAVLLYEKTF DATA SEQUENCE NVEVPERDLA FRGEMTNYST SLTNLYEPGA VSEFYIEITE IDKNADSLEH DATA SEQUENCE HHHHH 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 4.458 4.480 -0.037 0.000 0.227 1 M C 0.000 176.242 176.300 -0.097 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 V N 5.388 125.207 119.914 -0.158 0.000 2.242 2 V HA -0.154 3.833 4.120 -0.222 0.000 0.242 2 V C -0.964 174.948 176.094 -0.304 0.000 1.240 2 V CA 1.200 63.324 62.300 -0.294 0.000 1.211 2 V CB -0.833 30.639 31.823 -0.585 0.000 1.338 2 V HN 0.494 8.607 8.190 -0.128 0.000 0.499 3 K N 6.459 126.744 120.400 -0.191 0.000 2.262 3 K HA 0.124 4.342 4.320 -0.171 0.000 0.200 3 K C 0.506 177.016 176.600 -0.151 0.000 1.058 3 K CA 0.703 56.897 56.287 -0.155 0.000 0.974 3 K CB 1.303 33.745 32.500 -0.096 0.000 0.910 3 K HN 0.111 8.233 8.250 -0.150 0.038 0.484 4 T N 4.242 118.719 114.554 -0.129 0.000 3.182 4 T HA -0.071 4.220 4.350 -0.098 0.000 0.274 4 T C -1.759 172.862 174.700 -0.131 0.000 0.997 4 T CA 1.411 63.446 62.100 -0.108 0.000 1.082 4 T CB -0.875 67.947 68.868 -0.076 0.000 1.005 4 T HN -0.005 8.163 8.240 -0.119 0.000 0.688 5 L N 7.196 128.326 121.223 -0.155 0.000 2.356 5 L HA 0.476 4.731 4.340 -0.142 0.000 0.277 5 L C -2.461 174.330 176.870 -0.132 0.000 0.996 5 L CA -0.859 53.878 54.840 -0.171 0.000 0.822 5 L CB 3.623 45.516 42.059 -0.276 0.000 1.256 5 L HN -0.302 7.838 8.230 -0.150 0.000 0.413 6 R N 4.583 125.031 120.500 -0.086 0.000 2.561 6 R HA 0.557 5.016 4.340 -0.072 -0.163 0.297 6 R C -1.593 174.694 176.300 -0.022 0.000 0.969 6 R CA -1.589 54.478 56.100 -0.056 0.000 0.879 6 R CB 3.272 33.552 30.300 -0.034 0.000 1.178 6 R HN 0.669 8.898 8.270 -0.068 0.000 0.445 7 L N 3.390 124.607 121.223 -0.009 0.000 2.360 7 L HA 0.399 5.001 4.340 0.100 -0.201 0.265 7 L C 0.040 176.953 176.870 0.073 0.000 1.066 7 L CA -1.087 53.796 54.840 0.072 0.000 0.929 7 L CB -0.391 41.740 42.059 0.119 0.000 1.306 7 L HN 0.956 9.068 8.230 -0.032 0.099 0.434 8 N N 6.855 125.585 118.700 0.050 0.000 2.610 8 N HA -0.452 4.288 4.740 0.001 0.000 0.271 8 N C -0.662 174.843 175.510 -0.009 0.000 1.146 8 N CA 1.066 54.123 53.050 0.012 0.000 0.711 8 N CB -0.852 37.636 38.487 0.002 0.000 0.883 8 N HN 0.747 9.160 8.380 0.055 0.000 0.548 9 N N -7.915 110.776 118.700 -0.015 0.000 2.951 9 N HA -0.456 4.270 4.740 -0.022 0.000 0.218 9 N C -1.541 173.955 175.510 -0.024 0.000 0.858 9 N CA 2.379 55.415 53.050 -0.023 0.000 1.050 9 N CB -0.659 37.809 38.487 -0.031 0.000 1.012 9 N HN 0.376 8.750 8.380 -0.010 0.000 0.611 10 V N 2.085 121.987 119.914 -0.020 0.000 2.353 10 V HA 0.058 4.157 4.120 -0.034 0.000 0.264 10 V C -0.796 175.275 176.094 -0.038 0.000 1.049 10 V CA -0.694 61.588 62.300 -0.029 0.000 0.896 10 V CB 0.268 32.075 31.823 -0.026 0.000 1.025 10 V HN -0.691 7.258 8.190 -0.009 0.235 0.475 11 T N 8.158 122.686 114.554 -0.043 0.000 2.919 11 T HA 0.043 4.492 4.350 -0.064 -0.137 0.302 11 T C -0.815 173.844 174.700 -0.068 0.000 1.031 11 T CA 0.808 62.874 62.100 -0.056 0.000 1.127 11 T CB 0.531 69.371 68.868 -0.047 0.000 0.952 11 T HN 0.238 8.456 8.240 -0.038 0.000 0.540 12 L N 7.718 128.881 121.223 -0.100 0.000 2.388 12 L HA 0.440 4.732 4.340 -0.079 0.000 0.264 12 L C -2.563 174.236 176.870 -0.118 0.000 0.998 12 L CA -0.633 54.136 54.840 -0.119 0.000 0.817 12 L CB 3.883 45.816 42.059 -0.210 0.000 1.338 12 L HN 0.816 8.979 8.230 -0.112 0.000 0.414 13 E N 2.255 122.409 120.200 -0.077 0.000 2.299 13 E HA 0.278 4.578 4.350 -0.083 0.000 0.260 13 E C -1.037 175.547 176.600 -0.026 0.000 0.944 13 E CA -1.174 55.191 56.400 -0.057 0.000 0.815 13 E CB 2.684 32.368 29.700 -0.027 0.000 1.252 13 E HN 0.134 8.464 8.360 -0.051 0.000 0.418 14 M N -2.126 117.476 119.600 0.003 0.000 3.331 14 M HA 0.357 4.888 4.480 0.084 0.000 0.281 14 M C -1.520 174.815 176.300 0.059 0.000 1.338 14 M CA -1.267 54.073 55.300 0.066 0.000 0.827 14 M CB 2.501 35.182 32.600 0.135 0.000 1.674 14 M HN -0.174 8.109 8.290 -0.011 0.000 0.477 15 A N -0.856 122.009 122.820 0.075 0.000 1.997 15 A HA 0.366 4.707 4.320 0.035 0.000 0.198 15 A C -0.052 177.567 177.584 0.059 0.000 1.449 15 A CA 0.221 52.285 52.037 0.046 0.000 0.908 15 A CB 1.594 20.605 19.000 0.019 0.000 0.984 15 A HN 0.328 8.540 8.150 0.103 0.000 0.487 16 A N 0.004 122.871 122.820 0.078 0.000 2.893 16 A HA 0.275 4.648 4.320 0.088 0.000 0.333 16 A C -1.964 175.708 177.584 0.147 0.000 1.152 16 A CA -0.817 51.269 52.037 0.083 0.000 0.782 16 A CB 0.401 19.414 19.000 0.021 0.000 1.108 16 A HN -0.510 7.689 8.150 0.081 0.000 0.469 17 Y N 5.139 125.482 120.300 0.073 0.000 2.531 17 Y HA -0.165 4.499 4.550 0.191 0.000 0.347 17 Y C -1.312 174.637 175.900 0.082 0.000 1.024 17 Y CA 0.856 59.023 58.100 0.112 0.000 1.306 17 Y CB -0.059 38.446 38.460 0.074 0.000 1.149 17 Y HN 0.379 8.826 8.280 0.278 0.000 0.527 18 Q N 10.902 130.526 119.800 -0.294 0.000 2.303 18 Q HA 0.344 4.597 4.340 -0.146 0.000 0.267 18 Q C -2.151 173.639 176.000 -0.351 0.000 1.011 18 Q CA -1.285 54.380 55.803 -0.230 0.000 0.740 18 Q CB 3.106 31.798 28.738 -0.076 0.000 1.250 18 Q HN 0.717 8.706 8.270 -0.284 0.111 0.458 19 E N 6.036 126.030 120.200 -0.342 0.000 2.166 19 E HA 0.613 5.047 4.350 -0.242 -0.228 0.275 19 E C -0.847 175.690 176.600 -0.105 0.000 0.941 19 E CA -2.199 54.058 56.400 -0.238 0.000 0.784 19 E CB 1.301 30.880 29.700 -0.202 0.000 1.115 19 E HN 0.260 8.466 8.360 -0.257 0.000 0.399 20 E N 4.982 125.131 120.200 -0.084 0.000 2.052 20 E HA 0.160 4.485 4.350 -0.042 0.000 0.283 20 E C 0.098 176.671 176.600 -0.046 0.000 1.071 20 E CA -1.565 54.805 56.400 -0.051 0.000 0.851 20 E CB 0.464 30.139 29.700 -0.041 0.000 1.066 20 E HN 0.386 8.584 8.360 -0.094 0.105 0.396 21 S N 5.467 121.146 115.700 -0.035 0.000 2.562 21 S HA 0.019 4.460 4.470 -0.047 0.000 0.221 21 S C -0.137 174.446 174.600 -0.028 0.000 0.975 21 S CA 1.564 59.744 58.200 -0.033 0.000 0.918 21 S CB 0.423 63.611 63.200 -0.019 0.000 0.772 21 S HN 0.411 8.705 8.310 -0.027 0.000 0.531 22 E N -0.348 119.839 120.200 -0.022 0.000 2.428 22 E HA 0.384 4.725 4.350 -0.015 0.000 0.259 22 E C -1.583 175.010 176.600 -0.013 0.000 0.930 22 E CA -3.038 53.353 56.400 -0.015 0.000 0.823 22 E CB 0.410 30.104 29.700 -0.010 0.000 1.403 22 E HN -0.752 7.526 8.360 -0.023 0.067 0.415 23 P HA -0.330 4.090 4.420 -0.000 0.000 0.231 23 P C -0.881 176.420 177.300 0.001 0.000 1.139 23 P CA 2.063 65.162 63.100 -0.002 0.000 0.891 23 P CB 0.004 31.703 31.700 -0.001 0.000 0.723 24 K N -3.364 117.034 120.400 -0.004 0.000 2.652 24 K HA 0.244 4.570 4.320 0.009 0.000 0.249 24 K C -1.555 175.036 176.600 -0.015 0.000 0.986 24 K CA -2.102 54.185 56.287 0.001 0.000 0.867 24 K CB 1.339 33.844 32.500 0.010 0.000 1.201 24 K HN 0.082 8.194 8.250 -0.010 0.133 0.450 25 R N 5.348 125.829 120.500 -0.032 0.000 2.488 25 R HA 0.082 4.727 4.340 -0.066 -0.345 0.306 25 R C -0.198 176.067 176.300 -0.057 0.000 1.271 25 R CA 0.111 56.166 56.100 -0.075 0.000 1.022 25 R CB -0.429 29.778 30.300 -0.155 0.000 1.054 25 R HN -0.191 8.267 8.270 -0.024 -0.202 0.500 26 K N 5.720 126.095 120.400 -0.042 0.000 2.263 26 K HA 0.295 4.833 4.320 0.012 -0.211 0.272 26 K C -0.777 175.786 176.600 -0.062 0.000 1.033 26 K CA -1.061 55.210 56.287 -0.027 0.000 0.884 26 K CB 2.173 34.657 32.500 -0.027 0.000 1.107 26 K HN -0.207 8.014 8.250 -0.047 0.000 0.460 27 I N 7.811 128.362 120.570 -0.031 0.000 2.278 27 I HA -0.000 4.066 4.170 -0.173 0.000 0.296 27 I C -1.927 174.118 176.117 -0.119 0.000 1.121 27 I CA -0.337 60.931 61.300 -0.053 0.000 1.267 27 I CB -0.534 37.556 38.000 0.149 0.000 1.447 27 I HN 0.879 9.107 8.210 0.030 0.000 0.509 28 A N 8.424 131.127 122.820 -0.194 0.000 2.444 28 A HA 0.462 4.756 4.320 -0.294 -0.151 0.332 28 A C -1.488 176.001 177.584 -0.158 0.000 1.430 28 A CA -2.134 49.785 52.037 -0.197 0.000 0.975 28 A CB 0.653 19.609 19.000 -0.073 0.000 1.147 28 A HN 0.629 8.644 8.150 -0.226 0.000 0.524 29 F N 2.178 122.094 119.950 -0.055 0.000 2.427 29 F HA 0.710 5.387 4.527 -0.025 -0.165 0.346 29 F C -0.730 175.078 175.800 0.014 0.000 1.120 29 F CA -3.477 54.527 58.000 0.006 0.000 1.033 29 F CB 1.833 40.922 39.000 0.148 0.000 1.126 29 F HN -0.085 7.637 8.300 -0.964 0.000 0.462 30 T N 6.261 120.897 114.554 0.137 0.000 2.727 30 T HA 0.290 4.830 4.350 -0.102 -0.251 0.295 30 T C -1.009 173.763 174.700 0.120 0.000 0.915 30 T CA 0.970 63.074 62.100 0.006 0.000 1.066 30 T CB -0.244 68.566 68.868 -0.096 0.000 0.891 30 T HN 0.610 8.817 8.240 0.154 0.125 0.516 31 L N 7.562 128.881 121.223 0.160 0.000 2.262 31 L HA 0.330 4.783 4.340 0.187 0.000 0.288 31 L C -1.548 175.424 176.870 0.169 0.000 1.035 31 L CA -1.466 53.495 54.840 0.202 0.000 0.820 31 L CB 2.069 44.292 42.059 0.273 0.000 1.204 31 L HN 0.405 8.709 8.230 0.123 0.000 0.424 32 N N 5.938 124.706 118.700 0.113 0.000 2.868 32 N HA 0.155 5.215 4.740 0.106 -0.256 0.252 32 N C -0.549 175.032 175.510 0.118 0.000 1.130 32 N CA -1.303 51.802 53.050 0.091 0.000 1.026 32 N CB -0.512 37.990 38.487 0.025 0.000 1.335 32 N HN 0.452 8.890 8.380 0.095 0.000 0.516 33 V N 3.247 123.277 119.914 0.193 0.000 2.811 33 V HA -0.005 4.203 4.120 0.146 0.000 0.302 33 V C 0.574 176.734 176.094 0.111 0.000 1.063 33 V CA 0.945 63.349 62.300 0.174 0.000 1.088 33 V CB 0.882 32.839 31.823 0.224 0.000 0.982 33 V HN 0.064 8.427 8.190 0.288 0.000 0.485 34 T N 3.286 117.882 114.554 0.070 0.000 2.912 34 T HA 0.300 4.637 4.350 -0.022 0.000 0.280 34 T C 0.345 175.036 174.700 -0.014 0.000 0.989 34 T CA -1.809 60.296 62.100 0.008 0.000 0.995 34 T CB 1.994 70.866 68.868 0.007 0.000 1.077 34 T HN 0.260 8.550 8.240 0.084 0.000 0.531 35 S N -0.879 114.772 115.700 -0.082 0.000 2.607 35 S HA -0.168 4.246 4.470 -0.094 0.000 0.224 35 S C 0.526 175.046 174.600 -0.133 0.000 0.969 35 S CA 1.393 59.522 58.200 -0.119 0.000 0.927 35 S CB -0.268 62.843 63.200 -0.149 0.000 0.772 35 S HN 0.322 8.582 8.310 -0.083 0.000 0.533 36 E N 1.219 121.377 120.200 -0.070 0.000 2.017 36 E HA -0.245 4.089 4.350 -0.027 0.000 0.193 36 E C 1.227 177.774 176.600 -0.089 0.000 0.997 36 E CA 2.600 58.972 56.400 -0.048 0.000 0.804 36 E CB 0.296 29.995 29.700 -0.001 0.000 0.757 36 E HN -0.542 7.704 8.360 -0.039 0.090 0.448 37 T N -5.278 109.220 114.554 -0.094 0.000 3.054 37 T HA 0.032 4.337 4.350 -0.074 0.000 0.255 37 T C 0.720 175.275 174.700 -0.241 0.000 1.035 37 T CA -0.471 61.542 62.100 -0.144 0.000 0.941 37 T CB 0.335 69.105 68.868 -0.163 0.000 1.026 37 T HN -0.607 7.599 8.240 -0.057 0.000 0.533 38 Y N 3.512 123.599 120.300 -0.356 0.000 2.465 38 Y HA -0.549 3.839 4.550 -0.270 0.000 0.289 38 Y C 0.095 175.835 175.900 -0.267 0.000 1.150 38 Y CA 3.069 60.987 58.100 -0.303 0.000 1.293 38 Y CB -0.321 38.001 38.460 -0.230 0.000 0.977 38 Y HN -0.604 7.418 8.280 -0.114 0.190 0.556 39 H N -2.584 116.412 119.070 -0.123 0.000 2.265 39 H HA -0.393 4.089 4.556 -0.123 0.000 0.295 39 H C 1.923 177.095 175.328 -0.260 0.000 1.084 39 H CA 3.714 59.668 56.048 -0.156 0.000 1.261 39 H CB -0.707 29.011 29.762 -0.072 0.000 1.360 39 H HN 0.027 7.937 8.280 -0.497 0.071 0.487 40 D N -2.162 118.159 120.400 -0.131 0.000 2.194 40 D HA -0.060 4.504 4.640 -0.126 0.000 0.204 40 D C 1.945 178.071 176.300 -0.291 0.000 0.964 40 D CA 2.658 56.550 54.000 -0.179 0.000 0.846 40 D CB 0.451 41.163 40.800 -0.146 0.000 0.962 40 D HN -0.688 7.622 8.370 -0.100 0.000 0.490 41 I N -0.290 120.020 120.570 -0.435 0.000 2.493 41 I HA -0.412 3.559 4.170 -0.332 0.000 0.254 41 I C 1.424 177.204 176.117 -0.561 0.000 1.160 41 I CA 3.135 64.158 61.300 -0.461 0.000 1.445 41 I CB -0.362 37.362 38.000 -0.461 0.000 1.086 41 I HN -0.847 6.990 8.210 -0.450 0.103 0.433 42 A N -1.635 120.714 122.820 -0.786 0.000 2.067 42 A HA -0.138 3.709 4.320 -0.788 0.000 0.219 42 A C 0.863 178.228 177.584 -0.365 0.000 1.158 42 A CA 2.347 53.945 52.037 -0.731 0.000 0.661 42 A CB -0.148 18.381 19.000 -0.786 0.000 0.801 42 A HN 0.054 7.683 8.150 -0.834 0.020 0.452 43 V N -2.794 116.950 119.914 -0.285 0.000 2.725 43 V HA -0.113 3.919 4.120 -0.145 0.000 0.247 43 V C 0.281 176.276 176.094 -0.165 0.000 1.058 43 V CA 1.430 63.626 62.300 -0.174 0.000 1.080 43 V CB 0.492 32.243 31.823 -0.120 0.000 0.713 43 V HN -0.583 7.253 8.190 -0.314 0.166 0.465 44 L N -0.387 120.723 121.223 -0.188 0.000 2.456 44 L HA -0.005 4.276 4.340 -0.099 0.000 0.272 44 L C -1.332 175.396 176.870 -0.237 0.000 1.189 44 L CA 0.908 55.660 54.840 -0.147 0.000 0.846 44 L CB 0.149 42.164 42.059 -0.074 0.000 1.111 44 L HN -0.680 7.312 8.230 -0.227 0.102 0.475 45 L N -4.026 117.047 121.223 -0.249 0.000 2.753 45 L HA 0.394 4.633 4.340 -0.569 -0.239 0.259 45 L C -0.533 176.038 176.870 -0.499 0.000 0.958 45 L CA -0.637 53.863 54.840 -0.566 0.000 0.955 45 L CB 1.258 42.897 42.059 -0.699 0.000 1.317 45 L HN -0.381 7.761 8.230 -0.147 0.000 0.436 46 Y N 0.220 120.573 120.300 0.088 0.000 2.734 46 Y HA -0.643 4.049 4.550 0.235 0.000 0.481 46 Y C 0.976 176.963 175.900 0.145 0.000 1.145 46 Y CA 3.209 61.397 58.100 0.148 0.000 2.851 46 Y CB -1.820 36.670 38.460 0.050 0.000 1.011 46 Y HN 0.605 8.752 8.280 -0.223 0.000 0.572 47 E N -3.578 116.734 120.200 0.187 0.000 4.079 47 E HA -0.424 3.944 4.350 0.030 0.000 0.188 47 E C -0.412 176.152 176.600 -0.061 0.000 1.200 47 E CA 2.427 58.849 56.400 0.036 0.000 2.371 47 E CB -0.805 28.901 29.700 0.009 0.000 1.792 47 E HN 0.182 8.632 8.360 0.233 0.050 0.412 48 K N -1.893 118.376 120.400 -0.218 0.000 2.305 48 K HA 0.296 4.494 4.320 -0.203 0.000 0.268 48 K C -1.633 174.670 176.600 -0.496 0.000 1.034 48 K CA -1.465 54.620 56.287 -0.336 0.000 0.879 48 K CB 2.401 34.666 32.500 -0.392 0.000 1.506 48 K HN -0.004 8.025 8.250 -0.263 0.063 0.425 49 T N 0.191 114.498 114.554 -0.410 0.000 2.904 49 T HA 0.011 4.255 4.350 -0.178 0.000 0.290 49 T C -0.719 173.682 174.700 -0.499 0.000 1.018 49 T CA 0.194 62.103 62.100 -0.318 0.000 1.075 49 T CB 0.786 69.555 68.868 -0.166 0.000 0.986 49 T HN -0.170 7.875 8.240 -0.324 0.000 0.523 50 F N 3.945 123.893 119.950 -0.003 0.000 2.507 50 F HA 0.196 4.735 4.527 0.020 0.000 0.325 50 F C -1.782 174.021 175.800 0.005 0.000 1.116 50 F CA -0.984 57.037 58.000 0.034 0.000 0.930 50 F CB 2.963 42.042 39.000 0.132 0.000 1.146 50 F HN 0.261 8.640 8.300 0.132 0.000 0.447 51 N N 3.866 122.666 118.700 0.167 0.000 2.719 51 N HA 0.196 5.121 4.740 0.037 -0.163 0.243 51 N C -1.012 174.588 175.510 0.151 0.000 1.104 51 N CA -0.848 52.257 53.050 0.091 0.000 0.981 51 N CB 0.216 38.718 38.487 0.026 0.000 1.290 51 N HN 0.479 8.955 8.380 0.160 0.000 0.513 52 V N 5.624 125.672 119.914 0.223 0.000 2.415 52 V HA -0.057 4.281 4.120 0.163 -0.121 0.267 52 V C -1.390 174.814 176.094 0.184 0.000 1.042 52 V CA 0.541 62.979 62.300 0.231 0.000 1.000 52 V CB -1.014 31.025 31.823 0.359 0.000 1.015 52 V HN 0.114 8.449 8.190 0.242 0.000 0.478 53 E N 9.758 130.016 120.200 0.097 0.000 2.191 53 E HA 0.963 5.697 4.350 0.096 -0.326 0.263 53 E C -2.330 174.284 176.600 0.023 0.000 0.881 53 E CA -2.399 54.041 56.400 0.067 0.000 0.757 53 E CB 3.840 33.566 29.700 0.043 0.000 1.147 53 E HN 0.868 9.267 8.360 0.066 0.000 0.414 54 V N 7.562 127.490 119.914 0.023 0.000 2.447 54 V HA 0.713 4.810 4.120 -0.038 0.000 0.292 54 V C -2.301 173.788 176.094 -0.009 0.000 1.021 54 V CA -4.182 58.109 62.300 -0.014 0.000 0.850 54 V CB 3.645 35.451 31.823 -0.028 0.000 1.005 54 V HN 0.380 8.598 8.190 0.048 0.000 0.426 55 P HA -0.054 4.364 4.420 -0.004 0.000 0.219 55 P C 0.454 177.745 177.300 -0.016 0.000 1.150 55 P CA 1.788 64.880 63.100 -0.014 0.000 0.814 55 P CB 0.377 32.065 31.700 -0.019 0.000 0.787 56 E N 0.217 120.401 120.200 -0.027 0.000 2.007 56 E HA -0.312 4.025 4.350 -0.022 0.000 0.194 56 E C 1.306 177.897 176.600 -0.015 0.000 0.999 56 E CA 2.270 58.655 56.400 -0.026 0.000 0.811 56 E CB -0.243 29.433 29.700 -0.040 0.000 0.762 56 E HN 0.287 8.601 8.360 -0.038 0.023 0.450 57 R N -3.814 116.678 120.500 -0.014 0.000 2.313 57 R HA -0.025 4.313 4.340 -0.003 0.000 0.199 57 R C -1.160 175.143 176.300 0.004 0.000 0.958 57 R CA -0.311 55.786 56.100 -0.003 0.000 1.047 57 R CB -0.067 30.234 30.300 0.000 0.000 0.955 57 R HN -0.198 8.059 8.270 -0.021 0.000 0.481 58 D N -1.292 119.112 120.400 0.006 0.000 3.620 58 D HA -0.359 4.343 4.640 0.015 -0.052 0.237 58 D C -1.393 174.925 176.300 0.030 0.000 1.111 58 D CA 1.029 55.038 54.000 0.016 0.000 1.070 58 D CB -1.155 39.654 40.800 0.014 0.000 0.891 58 D HN -0.373 7.791 8.370 -0.001 0.206 0.412 59 L N 2.124 123.373 121.223 0.044 0.000 2.529 59 L HA 0.338 4.727 4.340 0.082 0.000 0.260 59 L C -1.786 175.153 176.870 0.116 0.000 0.997 59 L CA -0.660 54.227 54.840 0.079 0.000 0.885 59 L CB 2.343 44.440 42.059 0.064 0.000 1.185 59 L HN -0.084 8.167 8.230 0.036 0.000 0.442 60 A N 5.188 128.079 122.820 0.119 0.000 2.923 60 A HA 0.056 4.442 4.320 0.110 0.000 0.306 60 A C -1.465 176.230 177.584 0.185 0.000 1.542 60 A CA -0.650 51.459 52.037 0.119 0.000 1.225 60 A CB -1.101 17.940 19.000 0.069 0.000 1.147 60 A HN 0.119 8.329 8.150 0.100 0.000 0.542 61 F N 4.428 124.407 119.950 0.047 0.000 2.450 61 F HA 0.170 4.726 4.527 0.049 0.000 0.332 61 F C -2.227 173.616 175.800 0.071 0.000 1.093 61 F CA -1.200 56.836 58.000 0.059 0.000 1.003 61 F CB 3.793 42.837 39.000 0.074 0.000 1.151 61 F HN 0.311 8.788 8.300 0.296 0.000 0.474 62 R N 5.516 125.592 120.500 -0.708 0.000 2.443 62 R HA 0.382 4.756 4.340 -0.269 -0.195 0.287 62 R C -0.786 175.044 176.300 -0.783 0.000 1.425 62 R CA -1.135 54.659 56.100 -0.511 0.000 1.300 62 R CB 0.864 31.008 30.300 -0.260 0.000 1.129 62 R HN 0.209 7.900 8.270 -0.965 0.000 0.577 63 G N 4.665 113.071 108.800 -0.658 0.000 2.488 63 G HA2 0.614 4.278 3.960 -0.494 0.000 0.318 63 G HA3 0.614 4.586 3.960 0.019 0.000 0.318 63 G C -2.219 172.667 174.900 -0.023 0.000 1.188 63 G CA -1.434 43.463 45.100 -0.338 0.000 0.944 63 G HN 0.151 8.244 8.290 -0.330 0.000 0.495 64 E N -1.603 118.623 120.200 0.043 0.000 2.202 64 E HA 0.398 4.767 4.350 0.032 0.000 0.272 64 E C -1.146 175.514 176.600 0.100 0.000 0.951 64 E CA -2.224 54.206 56.400 0.050 0.000 0.813 64 E CB 2.140 31.849 29.700 0.014 0.000 1.151 64 E HN -0.259 8.141 8.360 0.068 0.000 0.398 65 M N 3.139 122.799 119.600 0.099 0.000 2.084 65 M HA 0.229 4.765 4.480 0.093 0.000 0.351 65 M C 0.263 176.497 176.300 -0.111 0.000 1.240 65 M CA -1.681 53.667 55.300 0.081 0.000 1.083 65 M CB 0.772 33.522 32.600 0.250 0.000 1.593 65 M HN 0.351 8.680 8.290 0.065 0.000 0.463 66 T N 2.550 117.003 114.554 -0.168 0.000 2.977 66 T HA -0.217 4.105 4.350 -0.219 -0.104 0.271 66 T C 0.625 174.900 174.700 -0.709 0.000 1.105 66 T CA 1.019 62.949 62.100 -0.284 0.000 1.116 66 T CB 0.423 69.217 68.868 -0.124 0.000 0.878 66 T HN 0.315 8.495 8.240 -0.101 0.000 0.509 67 N N -3.607 114.616 118.700 -0.796 0.000 2.863 67 N HA -0.424 3.176 4.740 -1.899 0.000 0.245 67 N C -1.839 172.930 175.510 -1.234 0.000 1.001 67 N CA 2.374 54.676 53.050 -1.247 0.000 0.901 67 N CB -1.172 36.853 38.487 -0.770 0.000 1.124 67 N HN -0.462 7.513 8.380 -0.592 0.050 0.582 68 Y N -4.237 115.748 120.300 -0.525 0.000 2.706 68 Y HA 0.108 4.530 4.550 -0.213 0.000 0.255 68 Y C 0.441 176.221 175.900 -0.201 0.000 1.163 68 Y CA -2.032 55.906 58.100 -0.270 0.000 1.174 68 Y CB 0.153 38.524 38.460 -0.148 0.000 1.200 68 Y HN -0.828 7.009 8.280 -0.622 0.070 0.544 69 S N 0.950 116.535 115.700 -0.192 0.000 2.481 69 S HA -0.117 4.319 4.470 -0.055 0.000 0.231 69 S C 0.455 175.089 174.600 0.057 0.000 0.996 69 S CA 2.473 60.645 58.200 -0.047 0.000 0.942 69 S CB 0.121 63.312 63.200 -0.015 0.000 0.768 69 S HN 0.400 8.301 8.310 -0.570 0.067 0.520 70 T N -3.526 111.143 114.554 0.192 0.000 6.386 70 T HA -0.404 4.099 4.350 0.255 0.000 0.278 70 T C -0.904 173.937 174.700 0.236 0.000 2.163 70 T CA 1.786 64.010 62.100 0.207 0.000 3.541 70 T CB -1.346 67.575 68.868 0.088 0.000 1.383 70 T HN -0.212 8.105 8.240 0.210 0.050 1.186 71 S N 0.176 116.072 115.700 0.327 0.000 2.694 71 S HA 0.280 4.948 4.470 0.330 0.000 0.278 71 S C -1.211 173.497 174.600 0.180 0.000 1.152 71 S CA -0.539 57.862 58.200 0.335 0.000 1.010 71 S CB 2.158 65.594 63.200 0.393 0.000 1.104 71 S HN -0.460 8.003 8.310 0.412 0.094 0.547 72 L N -1.865 119.462 121.223 0.175 0.000 2.251 72 L HA 0.196 4.269 4.340 -0.444 0.000 0.244 72 L C -0.740 175.915 176.870 -0.359 0.000 1.095 72 L CA -0.306 54.410 54.840 -0.207 0.000 0.910 72 L CB 2.735 44.701 42.059 -0.155 0.000 1.516 72 L HN -0.033 8.488 8.230 0.484 0.000 0.429 73 T N -4.113 110.136 114.554 -0.509 0.000 0.541 73 T HA -0.421 3.874 4.350 -0.408 -0.189 0.774 73 T C -1.160 173.458 174.700 -0.138 0.000 0.992 73 T CA 0.725 62.571 62.100 -0.423 0.000 4.077 73 T CB 0.150 68.621 68.868 -0.662 0.000 2.303 73 T HN 0.089 8.041 8.240 -0.481 0.000 0.398 74 N N 0.076 118.787 118.700 0.018 0.000 2.801 74 N HA 0.002 4.860 4.740 0.197 0.000 0.280 74 N C -1.589 174.056 175.510 0.226 0.000 0.835 74 N CA 0.675 53.830 53.050 0.175 0.000 1.145 74 N CB 1.122 39.729 38.487 0.200 0.000 1.516 74 N HN 0.324 8.721 8.380 0.027 0.000 1.122 75 L N -1.567 119.805 121.223 0.247 0.000 2.834 75 L HA 0.215 4.660 4.340 0.175 0.000 0.236 75 L C -1.658 175.380 176.870 0.279 0.000 1.457 75 L CA -0.548 54.396 54.840 0.173 0.000 1.512 75 L CB 1.811 43.869 42.059 -0.002 0.000 1.761 75 L HN -0.661 7.765 8.230 0.326 0.000 0.515 76 Y N -3.576 116.761 120.300 0.062 0.000 2.558 76 Y HA -0.150 4.424 4.550 0.039 0.000 0.021 76 Y C -1.294 174.634 175.900 0.047 0.000 1.764 76 Y CA -0.112 58.015 58.100 0.045 0.000 1.384 76 Y CB 0.005 38.486 38.460 0.034 0.000 2.034 76 Y HN -0.061 8.148 8.280 -0.119 0.000 0.261 77 E N 3.155 123.462 120.200 0.179 0.000 3.601 77 E HA -0.285 4.107 4.350 0.071 0.000 0.255 77 E C -1.550 175.115 176.600 0.109 0.000 0.855 77 E CA -0.319 56.148 56.400 0.112 0.000 0.956 77 E CB 0.509 30.270 29.700 0.103 0.000 0.892 77 E HN 0.087 8.555 8.360 0.179 0.000 0.575 78 P HA 0.063 4.669 4.420 0.097 -0.128 0.286 78 P C -1.285 176.045 177.300 0.051 0.000 1.321 78 P CA -0.660 62.485 63.100 0.075 0.000 0.790 78 P CB 0.320 32.058 31.700 0.063 0.000 0.897 79 G N 4.404 113.233 108.800 0.049 0.000 2.722 79 G HA2 0.019 3.994 3.960 0.025 0.000 0.201 79 G HA3 0.019 3.994 3.960 0.025 0.000 0.201 79 G C -1.624 173.287 174.900 0.019 0.000 1.926 79 G CA -0.787 44.331 45.100 0.029 0.000 0.872 79 G HN 0.080 8.407 8.290 0.061 0.000 0.581 80 A N -0.184 122.642 122.820 0.010 0.000 2.869 80 A HA 0.232 4.794 4.320 0.002 -0.241 0.197 80 A C -1.400 176.174 177.584 -0.017 0.000 0.953 80 A CA -0.416 51.619 52.037 -0.002 0.000 1.218 80 A CB -0.039 18.958 19.000 -0.006 0.000 1.249 80 A HN -0.023 8.132 8.150 0.008 0.000 0.512 81 V N -1.119 118.786 119.914 -0.015 0.000 3.945 81 V HA 0.137 4.226 4.120 -0.052 0.000 0.196 81 V C 0.171 176.226 176.094 -0.065 0.000 1.110 81 V CA 0.035 62.310 62.300 -0.043 0.000 1.411 81 V CB 1.362 33.157 31.823 -0.046 0.000 1.707 81 V HN -0.747 7.446 8.190 0.006 0.000 0.477 82 S N 2.495 118.174 115.700 -0.036 0.000 2.681 82 S HA 0.093 4.460 4.470 -0.172 0.000 0.313 82 S C -1.143 173.447 174.600 -0.018 0.000 1.137 82 S CA -0.137 58.032 58.200 -0.052 0.000 1.045 82 S CB -0.714 62.545 63.200 0.099 0.000 1.208 82 S HN 0.354 8.549 8.310 0.002 0.116 0.523 83 E N 3.962 124.052 120.200 -0.184 0.000 2.292 83 E HA -0.089 4.335 4.350 -0.063 -0.112 0.265 83 E C -1.247 175.117 176.600 -0.394 0.000 1.093 83 E CA 0.004 56.285 56.400 -0.198 0.000 0.922 83 E CB -0.164 29.405 29.700 -0.217 0.000 1.001 83 E HN -0.299 7.937 8.360 -0.207 0.000 0.444 84 F N 4.083 123.957 119.950 -0.127 0.000 2.618 84 F HA 0.269 4.721 4.527 -0.125 0.000 0.332 84 F C -1.258 174.416 175.800 -0.210 0.000 1.061 84 F CA -1.657 56.275 58.000 -0.114 0.000 0.974 84 F CB 5.259 44.276 39.000 0.028 0.000 1.310 84 F HN 0.346 8.587 8.300 0.125 0.134 0.491 85 Y N -1.416 119.027 120.300 0.239 0.000 2.335 85 Y HA 0.110 4.648 4.550 -0.019 0.000 0.339 85 Y C -0.104 175.768 175.900 -0.046 0.000 0.987 85 Y CA -0.193 57.937 58.100 0.049 0.000 1.140 85 Y CB 1.112 39.606 38.460 0.057 0.000 1.173 85 Y HN 0.334 8.966 8.280 0.587 0.000 0.486 86 I N 4.108 124.568 120.570 -0.184 0.000 2.621 86 I HA 0.277 4.344 4.170 -0.172 0.000 0.276 86 I C -1.179 174.519 176.117 -0.698 0.000 1.118 86 I CA -1.793 59.215 61.300 -0.486 0.000 1.159 86 I CB -0.370 37.145 38.000 -0.809 0.000 1.357 86 I HN -0.034 8.003 8.210 -0.289 0.000 0.513 87 E N 5.292 125.336 120.200 -0.261 0.000 2.046 87 E HA 0.298 4.602 4.350 -0.305 -0.137 0.279 87 E C -1.225 175.306 176.600 -0.115 0.000 0.989 87 E CA -1.958 54.321 56.400 -0.200 0.000 0.798 87 E CB -0.677 28.974 29.700 -0.081 0.000 1.086 87 E HN -0.149 8.164 8.360 -0.079 0.000 0.399 88 I N 7.247 127.765 120.570 -0.088 0.000 2.315 88 I HA 0.123 4.338 4.170 0.075 0.000 0.291 88 I C -0.382 175.802 176.117 0.112 0.000 1.006 88 I CA -0.740 60.601 61.300 0.067 0.000 1.265 88 I CB 0.865 38.973 38.000 0.180 0.000 1.387 88 I HN 0.819 8.838 8.210 -0.145 0.104 0.475 89 T N 5.761 120.381 114.554 0.110 0.000 2.910 89 T HA 0.096 4.491 4.350 0.075 0.000 0.293 89 T C -0.625 174.205 174.700 0.216 0.000 1.015 89 T CA -1.724 60.443 62.100 0.110 0.000 1.094 89 T CB 0.718 69.626 68.868 0.066 0.000 0.968 89 T HN -0.056 8.239 8.240 0.092 0.000 0.521 90 E N 3.246 123.563 120.200 0.195 0.000 2.614 90 E HA -0.237 4.488 4.350 0.625 0.000 0.245 90 E C -0.335 176.434 176.600 0.282 0.000 1.039 90 E CA 0.365 56.952 56.400 0.312 0.000 0.948 90 E CB 0.677 30.448 29.700 0.120 0.000 0.937 90 E HN -0.356 8.068 8.360 0.105 0.000 0.498 91 I N 5.157 125.932 120.570 0.342 0.000 2.752 91 I HA -0.271 3.962 4.170 0.105 0.000 0.289 91 I C -0.925 175.259 176.117 0.112 0.000 1.197 91 I CA 0.911 62.292 61.300 0.135 0.000 1.432 91 I CB 0.716 38.712 38.000 -0.008 0.000 1.359 91 I HN 0.198 8.778 8.210 0.616 0.000 0.571 92 D N 8.677 129.122 120.400 0.076 0.000 2.384 92 D HA 0.145 4.826 4.640 0.068 0.000 0.250 92 D C -0.706 175.623 176.300 0.049 0.000 1.029 92 D CA -0.772 53.265 54.000 0.062 0.000 0.990 92 D CB 1.221 42.053 40.800 0.054 0.000 1.175 92 D HN -0.103 8.308 8.370 0.068 0.000 0.532 93 K N -0.148 120.278 120.400 0.044 0.000 2.446 93 K HA -0.007 4.339 4.320 0.043 0.000 0.203 93 K C 0.151 176.774 176.600 0.037 0.000 1.027 93 K CA -0.215 56.096 56.287 0.040 0.000 1.166 93 K CB 0.111 32.633 32.500 0.035 0.000 0.869 93 K HN 0.226 8.502 8.250 0.043 0.000 0.504 94 N N -0.715 118.007 118.700 0.037 0.000 2.084 94 N HA -0.269 4.488 4.740 0.028 0.000 0.190 94 N C 0.160 175.689 175.510 0.031 0.000 1.030 94 N CA 1.915 54.984 53.050 0.032 0.000 0.849 94 N CB 0.055 38.562 38.487 0.034 0.000 1.012 94 N HN -0.191 8.095 8.380 0.040 0.119 0.423 95 A N 0.061 122.902 122.820 0.035 0.000 2.671 95 A HA -0.043 4.290 4.320 0.022 0.000 0.306 95 A C -0.975 176.624 177.584 0.025 0.000 1.473 95 A CA -0.407 51.646 52.037 0.027 0.000 1.155 95 A CB -0.964 18.051 19.000 0.024 0.000 1.123 95 A HN -0.099 8.075 8.150 0.039 0.000 0.545 96 D N 1.840 122.249 120.400 0.014 0.000 10.890 96 D HA -0.293 4.351 4.640 0.006 0.000 0.359 96 D C -1.801 174.524 176.300 0.041 0.000 3.118 96 D CA 0.731 54.738 54.000 0.012 0.000 2.613 96 D CB 0.526 41.309 40.800 -0.028 0.000 1.178 96 D HN -0.381 7.997 8.370 0.013 0.000 0.941 97 S N -0.640 115.086 115.700 0.042 0.000 2.952 97 S HA 0.203 4.707 4.470 0.056 0.000 0.251 97 S C -1.618 173.019 174.600 0.062 0.000 1.021 97 S CA -0.299 57.930 58.200 0.049 0.000 1.067 97 S CB 0.660 63.879 63.200 0.032 0.000 1.002 97 S HN 0.033 8.361 8.310 0.030 0.000 0.574 98 L N 2.792 124.070 121.223 0.091 0.000 2.309 98 L HA 0.271 4.654 4.340 0.073 0.000 0.282 98 L C -1.104 175.874 176.870 0.180 0.000 1.036 98 L CA -0.901 54.003 54.840 0.107 0.000 0.806 98 L CB 2.386 44.495 42.059 0.084 0.000 1.220 98 L HN -0.443 8.265 8.230 0.095 -0.420 0.429 99 E N 6.075 126.343 120.200 0.113 0.000 1.999 99 E HA -0.025 4.356 4.350 0.051 0.000 0.296 99 E C -0.577 176.096 176.600 0.122 0.000 1.187 99 E CA -0.830 55.618 56.400 0.081 0.000 1.229 99 E CB -2.115 27.606 29.700 0.035 0.000 1.131 99 E HN 0.637 9.045 8.360 0.079 0.000 0.478 100 H N 2.451 121.560 119.070 0.064 0.000 3.392 100 H HA -0.005 4.595 4.556 0.073 0.000 0.253 100 H C -0.880 174.513 175.328 0.107 0.000 1.682 100 H CA -1.195 54.894 56.048 0.069 0.000 1.535 100 H CB -1.847 27.933 29.762 0.031 0.000 1.823 100 H HN 0.020 8.451 8.280 0.337 0.051 0.576 101 H N 5.967 125.041 119.070 0.006 0.000 2.736 101 H HA 0.199 4.724 4.556 -0.052 0.000 0.271 101 H C -1.292 174.117 175.328 0.136 0.000 1.184 101 H CA -0.535 55.514 56.048 0.002 0.000 1.378 101 H CB 0.073 29.818 29.762 -0.028 0.000 1.428 101 H HN -0.000 8.364 8.280 0.211 0.043 0.500 102 H N 6.903 125.923 119.070 -0.083 0.000 3.361 102 H HA 0.044 4.569 4.556 -0.052 0.000 0.386 102 H C -1.750 173.547 175.328 -0.052 0.000 1.599 102 H CA 0.903 56.925 56.048 -0.043 0.000 1.641 102 H CB 0.450 30.224 29.762 0.021 0.000 2.241 102 H HN 0.362 8.637 8.280 -0.008 0.000 0.639 103 H N 5.175 123.992 119.070 -0.421 0.000 2.334 103 H HA 0.096 4.430 4.556 -0.370 0.000 0.307 103 H C -0.642 174.256 175.328 -0.716 0.000 1.092 103 H CA 0.530 56.318 56.048 -0.434 0.000 1.567 103 H CB 1.246 30.849 29.762 -0.265 0.000 1.505 103 H HN 0.537 8.655 8.280 -0.270 0.000 0.637 104 H N -3.322 115.647 119.070 -0.169 0.000 3.367 104 H HA 0.141 4.476 4.556 -0.369 0.000 0.257 104 H C -1.143 174.026 175.328 -0.265 0.000 1.201 104 H CA -0.123 55.782 56.048 -0.238 0.000 1.102 104 H CB 1.179 30.866 29.762 -0.124 0.000 1.656 104 H HN 0.174 8.484 8.280 0.050 0.000 0.662 105 H N 0.000 119.002 119.070 -0.113 0.000 2.539 105 H HA 0.000 4.564 4.556 0.013 0.000 0.296 105 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 105 H CB 0.000 29.764 29.762 0.003 0.000 1.292 105 H HN 0.000 8.248 8.280 -0.054 0.000 0.496