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 2p7c_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKIPQISDA ELEVMKVIWK HSSINTNEVI KELSKTSTWS PKTIQTMLLR DATA SEQUENCE LIKKGALNHH KEGRVFVYTP NIDESDYIEV KS 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 K N 2.220 122.625 120.400 0.007 0.000 2.331 2 K HA 0.382 4.708 4.320 0.010 0.000 0.238 2 K C -1.104 175.511 176.600 0.026 0.000 1.058 2 K CA -0.946 55.349 56.287 0.014 0.000 0.871 2 K CB 1.810 34.319 32.500 0.014 0.000 1.292 2 K HN 0.115 8.370 8.250 0.009 0.000 0.470 3 K N 0.028 120.452 120.400 0.039 0.000 2.297 3 K HA 0.031 4.391 4.320 0.066 0.000 0.286 3 K C -0.779 175.851 176.600 0.050 0.000 1.053 3 K CA 0.052 56.376 56.287 0.062 0.000 0.940 3 K CB 0.005 32.563 32.500 0.096 0.000 1.019 3 K HN 0.093 8.365 8.250 0.037 0.000 0.475 4 I N 4.158 124.757 120.570 0.048 0.000 2.188 4 I HA 0.029 4.214 4.170 0.026 0.000 0.237 4 I C -1.139 174.995 176.117 0.028 0.000 1.073 4 I CA -0.198 61.122 61.300 0.033 0.000 1.359 4 I CB -1.308 36.709 38.000 0.029 0.000 1.083 4 I HN 0.468 8.713 8.210 0.059 0.000 0.412 5 P HA 0.016 4.434 4.420 -0.003 0.000 0.282 5 P C -1.328 175.982 177.300 0.017 0.000 1.249 5 P CA -0.700 62.406 63.100 0.009 0.000 0.806 5 P CB 0.618 32.314 31.700 -0.006 0.000 0.984 6 Q N 1.172 120.970 119.800 -0.003 0.000 2.344 6 Q HA 0.012 4.368 4.340 0.026 0.000 0.253 6 Q C -0.538 175.441 176.000 -0.034 0.000 1.050 6 Q CA -0.599 55.204 55.803 -0.001 0.000 0.912 6 Q CB 0.023 28.756 28.738 -0.008 0.000 1.258 6 Q HN 0.150 8.410 8.270 -0.016 0.000 0.443 7 I N 4.900 125.449 120.570 -0.034 0.000 2.662 7 I HA 0.068 4.140 4.170 -0.163 0.000 0.291 7 I C -0.390 175.630 176.117 -0.162 0.000 1.046 7 I CA -0.757 60.452 61.300 -0.152 0.000 1.361 7 I CB 0.475 38.304 38.000 -0.286 0.000 1.429 7 I HN 0.219 8.447 8.210 0.029 0.000 0.558 8 S N 1.783 117.356 115.700 -0.212 0.000 2.819 8 S HA 0.228 4.631 4.470 -0.112 0.000 0.299 8 S C -0.351 174.153 174.600 -0.160 0.000 1.192 8 S CA -1.565 56.547 58.200 -0.145 0.000 0.847 8 S CB 1.345 64.488 63.200 -0.095 0.000 1.224 8 S HN -0.323 7.832 8.310 -0.258 0.000 0.537 9 D N 1.508 121.866 120.400 -0.069 0.000 2.088 9 D HA -0.227 4.395 4.640 -0.030 0.000 0.191 9 D C 0.879 177.193 176.300 0.024 0.000 0.992 9 D CA 3.726 57.719 54.000 -0.012 0.000 0.831 9 D CB -0.039 40.787 40.800 0.044 0.000 0.973 9 D HN 0.495 8.840 8.370 -0.042 0.000 0.447 10 A N -1.963 120.881 122.820 0.040 0.000 1.972 10 A HA -0.202 4.452 4.320 0.324 -0.139 0.219 10 A C 2.137 179.619 177.584 -0.171 0.000 1.169 10 A CA 2.751 54.790 52.037 0.003 0.000 0.635 10 A CB -0.882 17.995 19.000 -0.205 0.000 0.810 10 A HN 0.352 8.516 8.150 0.023 0.000 0.446 11 E N -0.932 119.156 120.200 -0.187 0.000 2.031 11 E HA -0.288 3.908 4.350 -0.257 0.000 0.193 11 E C 2.168 178.634 176.600 -0.223 0.000 0.994 11 E CA 3.184 59.450 56.400 -0.224 0.000 0.800 11 E CB -0.329 29.248 29.700 -0.206 0.000 0.752 11 E HN -0.033 8.131 8.360 -0.157 0.102 0.447 12 L N -0.545 120.552 121.223 -0.211 0.000 2.017 12 L HA -0.214 4.009 4.340 -0.195 0.000 0.208 12 L C 1.897 178.710 176.870 -0.095 0.000 1.073 12 L CA 2.939 57.673 54.840 -0.177 0.000 0.745 12 L CB -0.496 41.426 42.059 -0.228 0.000 0.894 12 L HN -0.294 7.802 8.230 -0.223 0.000 0.432 13 E N -1.401 118.794 120.200 -0.007 0.000 2.086 13 E HA -0.477 3.915 4.350 0.070 0.000 0.200 13 E C 2.539 179.155 176.600 0.027 0.000 1.012 13 E CA 3.377 59.825 56.400 0.079 0.000 0.812 13 E CB 0.018 29.873 29.700 0.260 0.000 0.743 13 E HN -0.495 7.869 8.360 0.006 0.000 0.453 14 V N -3.888 116.000 119.914 -0.042 0.000 2.358 14 V HA -0.409 3.693 4.120 -0.030 0.000 0.246 14 V C 1.294 177.208 176.094 -0.300 0.000 1.047 14 V CA 3.505 65.728 62.300 -0.129 0.000 1.035 14 V CB -0.270 31.436 31.823 -0.196 0.000 0.658 14 V HN -0.945 7.203 8.190 -0.070 0.000 0.452 15 M N -0.005 119.309 119.600 -0.477 0.000 2.082 15 M HA -0.566 3.297 4.480 -1.030 0.000 0.258 15 M C 2.114 177.890 176.300 -0.874 0.000 1.069 15 M CA 4.146 58.846 55.300 -0.998 0.000 1.102 15 M CB -0.966 30.794 32.600 -1.400 0.000 1.336 15 M HN -0.856 7.200 8.290 -0.390 0.000 0.404 16 K N -0.536 119.693 120.400 -0.286 0.000 2.044 16 K HA -0.368 4.190 4.320 0.397 0.000 0.210 16 K C 2.450 179.099 176.600 0.081 0.000 1.049 16 K CA 3.603 59.949 56.287 0.099 0.000 0.927 16 K CB -0.151 32.424 32.500 0.125 0.000 0.713 16 K HN -0.363 7.740 8.250 -0.244 0.000 0.443 17 V N -0.740 119.168 119.914 -0.011 0.000 2.427 17 V HA -0.403 3.795 4.120 0.130 0.000 0.248 17 V C 2.049 178.144 176.094 0.001 0.000 1.051 17 V CA 3.752 66.068 62.300 0.027 0.000 1.048 17 V CB -0.043 31.765 31.823 -0.027 0.000 0.666 17 V HN -0.636 7.427 8.190 -0.069 0.086 0.456 18 I N -0.417 120.057 120.570 -0.160 0.000 2.252 18 I HA -0.456 3.630 4.170 -0.140 0.000 0.245 18 I C 1.569 177.717 176.117 0.051 0.000 1.102 18 I CA 3.788 64.989 61.300 -0.166 0.000 1.385 18 I CB -0.349 37.433 38.000 -0.363 0.000 1.064 18 I HN -0.578 7.383 8.210 -0.273 0.086 0.414 19 W N -3.602 117.729 121.300 0.053 0.000 2.425 19 W HA -0.150 4.540 4.660 0.050 0.000 0.277 19 W C 1.526 178.095 176.519 0.082 0.000 1.231 19 W CA 0.403 57.783 57.345 0.058 0.000 1.248 19 W CB -0.820 28.666 29.460 0.043 0.000 1.117 19 W HN 0.212 8.224 8.180 -0.101 0.108 0.568 20 K N -2.293 118.298 120.400 0.318 0.000 2.026 20 K HA -0.213 4.213 4.320 0.176 0.000 0.208 20 K C 0.914 177.618 176.600 0.172 0.000 1.048 20 K CA 1.126 57.552 56.287 0.232 0.000 0.929 20 K CB 0.088 32.735 32.500 0.244 0.000 0.713 20 K HN -0.524 7.772 8.250 0.293 0.130 0.439 21 H N -1.407 117.713 119.070 0.084 0.000 2.597 21 H HA 0.041 4.631 4.556 0.057 0.000 0.370 21 H C 0.373 175.749 175.328 0.081 0.000 1.281 21 H CA 0.614 56.701 56.048 0.066 0.000 1.422 21 H CB 0.930 30.720 29.762 0.047 0.000 1.524 21 H HN -0.601 7.996 8.280 0.528 0.000 0.607 22 S N -0.731 115.072 115.700 0.172 0.000 2.343 22 S HA -0.293 4.247 4.470 0.116 0.000 0.219 22 S C 0.856 175.543 174.600 0.144 0.000 1.033 22 S CA 2.921 61.198 58.200 0.128 0.000 1.014 22 S CB 0.346 63.601 63.200 0.091 0.000 0.915 22 S HN 0.339 8.746 8.310 0.160 0.000 0.435 23 S N 1.101 116.880 115.700 0.131 0.000 3.137 23 S HA 0.144 4.677 4.470 0.105 0.000 0.292 23 S C -1.377 173.269 174.600 0.077 0.000 1.041 23 S CA -0.480 57.779 58.200 0.099 0.000 0.956 23 S CB 2.612 65.857 63.200 0.075 0.000 1.360 23 S HN -0.661 7.730 8.310 0.135 0.000 0.690 24 I N -0.335 120.242 120.570 0.012 0.000 2.918 24 I HA 0.198 4.365 4.170 -0.006 0.000 0.301 24 I C -3.230 172.855 176.117 -0.054 0.000 1.312 24 I CA -1.231 60.049 61.300 -0.034 0.000 1.007 24 I CB 3.704 41.613 38.000 -0.151 0.000 1.281 24 I HN 0.011 8.224 8.210 0.005 0.000 0.440 25 N N 3.673 122.347 118.700 -0.044 0.000 2.370 25 N HA 0.400 5.074 4.740 -0.304 -0.116 0.303 25 N C 1.280 176.833 175.510 0.071 0.000 1.103 25 N CA -1.193 51.821 53.050 -0.059 0.000 0.848 25 N CB 2.981 41.483 38.487 0.025 0.000 1.235 25 N HN -0.044 8.323 8.380 -0.021 0.000 0.496 26 T N 0.020 114.696 114.554 0.203 0.000 2.714 26 T HA -0.510 4.067 4.350 0.379 0.000 0.268 26 T C 1.447 176.237 174.700 0.151 0.000 1.036 26 T CA 4.494 66.762 62.100 0.281 0.000 1.148 26 T CB -0.561 68.495 68.868 0.315 0.000 0.856 26 T HN 0.575 9.007 8.240 0.320 0.000 0.462 27 N N 1.600 120.362 118.700 0.103 0.000 2.084 27 N HA -0.304 4.476 4.740 0.068 0.000 0.190 27 N C 1.934 177.473 175.510 0.048 0.000 1.030 27 N CA 3.149 56.240 53.050 0.068 0.000 0.849 27 N CB -0.394 38.126 38.487 0.056 0.000 1.012 27 N HN -0.007 8.423 8.380 0.109 0.016 0.423 28 E N 0.014 120.230 120.200 0.027 0.000 2.106 28 E HA -0.277 4.085 4.350 0.019 0.000 0.192 28 E C 2.434 178.980 176.600 -0.089 0.000 0.984 28 E CA 2.722 59.104 56.400 -0.029 0.000 0.806 28 E CB -0.376 29.282 29.700 -0.071 0.000 0.750 28 E HN -0.506 7.876 8.360 0.036 0.000 0.458 29 V N 1.370 121.253 119.914 -0.052 0.000 2.237 29 V HA -0.486 3.555 4.120 -0.131 0.000 0.245 29 V C 1.385 177.485 176.094 0.010 0.000 1.046 29 V CA 4.392 66.666 62.300 -0.045 0.000 1.007 29 V CB 0.119 31.953 31.823 0.020 0.000 0.638 29 V HN -0.065 8.127 8.190 0.003 0.000 0.445 30 I N -0.568 120.037 120.570 0.057 0.000 2.179 30 I HA -0.629 3.588 4.170 0.078 0.000 0.242 30 I C 1.844 177.992 176.117 0.052 0.000 1.088 30 I CA 4.784 66.125 61.300 0.068 0.000 1.357 30 I CB -0.309 37.739 38.000 0.080 0.000 1.051 30 I HN 0.318 8.471 8.210 0.083 0.107 0.409 31 K N -0.565 119.860 120.400 0.042 0.000 2.127 31 K HA -0.350 3.993 4.320 0.038 0.000 0.208 31 K C 2.329 178.950 176.600 0.035 0.000 1.047 31 K CA 2.765 59.075 56.287 0.038 0.000 0.927 31 K CB -0.617 31.909 32.500 0.042 0.000 0.716 31 K HN 0.115 8.285 8.250 0.044 0.106 0.450 32 E N -1.486 118.730 120.200 0.027 0.000 2.030 32 E HA -0.139 4.236 4.350 0.042 0.000 0.189 32 E C 3.062 179.680 176.600 0.030 0.000 0.974 32 E CA 2.705 59.124 56.400 0.031 0.000 0.807 32 E CB 0.014 29.726 29.700 0.020 0.000 0.771 32 E HN -0.580 7.682 8.360 0.011 0.104 0.451 33 L N 0.297 121.550 121.223 0.049 0.000 2.081 33 L HA -0.263 4.137 4.340 0.100 0.000 0.212 33 L C 2.341 179.250 176.870 0.066 0.000 1.080 33 L CA 3.458 58.360 54.840 0.103 0.000 0.754 33 L CB -0.250 41.912 42.059 0.171 0.000 0.893 33 L HN 0.374 8.629 8.230 0.042 0.000 0.433 34 S N -1.224 114.510 115.700 0.058 0.000 2.383 34 S HA -0.253 4.394 4.470 0.042 -0.152 0.227 34 S C 1.177 175.764 174.600 -0.021 0.000 1.026 34 S CA 3.081 61.299 58.200 0.030 0.000 0.981 34 S CB 0.020 63.246 63.200 0.043 0.000 0.818 34 S HN 0.133 8.467 8.310 0.062 0.013 0.472 35 K N -0.720 119.671 120.400 -0.015 0.000 2.031 35 K HA -0.066 4.238 4.320 -0.027 0.000 0.205 35 K C 1.980 178.544 176.600 -0.059 0.000 1.049 35 K CA 1.821 58.092 56.287 -0.027 0.000 0.939 35 K CB -0.018 32.479 32.500 -0.005 0.000 0.717 35 K HN -0.673 7.580 8.250 0.005 0.000 0.438 36 T N -1.480 113.032 114.554 -0.070 0.000 2.643 36 T HA -0.082 4.217 4.350 -0.085 0.000 0.256 36 T C 0.716 175.285 174.700 -0.217 0.000 1.061 36 T CA 1.626 63.661 62.100 -0.108 0.000 1.163 36 T CB 0.859 69.682 68.868 -0.075 0.000 0.865 36 T HN -0.311 7.903 8.240 -0.044 0.000 0.407 37 S N 2.130 117.619 115.700 -0.351 0.000 2.687 37 S HA 0.268 4.361 4.470 -0.628 0.000 0.283 37 S C 0.234 174.502 174.600 -0.553 0.000 1.170 37 S CA -1.406 56.371 58.200 -0.704 0.000 1.008 37 S CB 1.956 64.205 63.200 -1.585 0.000 1.026 37 S HN -0.456 7.697 8.310 -0.263 0.000 0.541 38 T N 0.440 114.613 114.554 -0.635 0.000 2.555 38 T HA -0.298 3.928 4.350 -0.205 0.000 0.264 38 T C 0.036 174.650 174.700 -0.144 0.000 1.083 38 T CA 1.769 63.675 62.100 -0.324 0.000 1.179 38 T CB 0.141 68.858 68.868 -0.252 0.000 0.863 38 T HN 0.129 7.878 8.240 -0.818 0.000 0.412 39 W N 0.924 122.215 121.300 -0.015 0.000 2.473 39 W HA -0.271 4.380 4.660 -0.015 0.000 0.323 39 W C -0.228 176.284 176.519 -0.011 0.000 0.735 39 W CA -1.440 55.895 57.345 -0.016 0.000 0.712 39 W CB -2.056 27.389 29.460 -0.024 0.000 0.959 39 W HN -0.031 7.893 8.180 -0.428 0.000 0.511 40 S N 2.155 117.970 115.700 0.193 0.000 2.634 40 S HA 0.204 4.730 4.470 0.092 0.000 0.261 40 S C -0.445 174.219 174.600 0.107 0.000 1.271 40 S CA -1.655 56.612 58.200 0.113 0.000 0.985 40 S CB 0.475 63.721 63.200 0.077 0.000 0.968 40 S HN -0.408 8.019 8.310 0.195 0.000 0.568 41 P HA -0.254 4.212 4.420 0.077 0.000 0.217 41 P C 0.944 178.277 177.300 0.055 0.000 1.148 41 P CA 2.856 65.996 63.100 0.066 0.000 0.828 41 P CB -0.093 31.637 31.700 0.051 0.000 0.783 42 K N -2.796 117.632 120.400 0.045 0.000 1.991 42 K HA -0.193 4.142 4.320 0.024 0.000 0.207 42 K C 2.172 178.781 176.600 0.015 0.000 1.045 42 K CA 2.793 59.097 56.287 0.028 0.000 0.937 42 K CB -0.478 32.036 32.500 0.024 0.000 0.720 42 K HN -0.575 7.680 8.250 0.049 0.026 0.438 43 T N 2.900 117.471 114.554 0.029 0.000 2.699 43 T HA -0.416 3.911 4.350 -0.038 0.000 0.268 43 T C 2.133 176.779 174.700 -0.091 0.000 1.036 43 T CA 4.030 66.127 62.100 -0.005 0.000 1.147 43 T CB -0.075 68.856 68.868 0.106 0.000 0.862 43 T HN -0.830 7.443 8.240 0.055 0.000 0.446 44 I N 0.020 120.585 120.570 -0.007 0.000 2.163 44 I HA -0.454 3.650 4.170 -0.110 0.000 0.243 44 I C 2.008 178.065 176.117 -0.101 0.000 1.085 44 I CA 3.595 64.871 61.300 -0.040 0.000 1.347 44 I CB -0.009 38.034 38.000 0.072 0.000 1.044 44 I HN 0.046 8.277 8.210 0.065 0.018 0.408 45 Q N -3.035 116.745 119.800 -0.034 0.000 2.181 45 Q HA -0.369 3.985 4.340 0.023 0.000 0.205 45 Q C 2.328 178.295 176.000 -0.054 0.000 0.980 45 Q CA 2.908 58.708 55.803 -0.006 0.000 0.862 45 Q CB -0.980 27.785 28.738 0.044 0.000 0.905 45 Q HN -0.245 8.025 8.270 0.000 0.000 0.429 46 T N 0.905 115.397 114.554 -0.103 0.000 2.746 46 T HA -0.319 3.987 4.350 -0.074 0.000 0.267 46 T C 1.868 176.469 174.700 -0.164 0.000 1.039 46 T CA 3.792 65.821 62.100 -0.118 0.000 1.142 46 T CB -0.365 68.422 68.868 -0.134 0.000 0.866 46 T HN -0.594 7.579 8.240 -0.112 0.000 0.444 47 M N -1.132 118.320 119.600 -0.247 0.000 2.267 47 M HA -0.249 4.069 4.480 -0.270 0.000 0.263 47 M C 1.021 177.164 176.300 -0.261 0.000 1.063 47 M CA 2.943 58.069 55.300 -0.291 0.000 1.090 47 M CB -0.366 31.988 32.600 -0.412 0.000 1.392 47 M HN -0.445 7.675 8.290 -0.283 0.000 0.422 48 L N -2.876 118.207 121.223 -0.233 0.000 2.116 48 L HA -0.099 4.010 4.340 -0.385 0.000 0.200 48 L C 1.587 178.382 176.870 -0.125 0.000 1.084 48 L CA 2.262 56.938 54.840 -0.274 0.000 0.766 48 L CB 0.110 41.974 42.059 -0.325 0.000 0.930 48 L HN -0.815 7.148 8.230 -0.186 0.155 0.453 49 L N -0.452 120.762 121.223 -0.016 0.000 1.989 49 L HA -0.385 4.025 4.340 0.116 0.000 0.211 49 L C 2.149 179.009 176.870 -0.017 0.000 1.071 49 L CA 3.709 58.573 54.840 0.041 0.000 0.749 49 L CB -0.636 41.459 42.059 0.059 0.000 0.890 49 L HN 0.463 8.688 8.230 -0.010 0.000 0.431 50 R N -2.313 118.156 120.500 -0.052 0.000 2.075 50 R HA -0.313 4.005 4.340 -0.036 0.000 0.232 50 R C 2.634 178.891 176.300 -0.073 0.000 1.126 50 R CA 2.910 58.976 56.100 -0.057 0.000 0.963 50 R CB -0.687 29.572 30.300 -0.068 0.000 0.858 50 R HN -0.193 8.037 8.270 -0.067 0.000 0.435 51 L N 0.053 121.213 121.223 -0.104 0.000 1.990 51 L HA -0.330 3.952 4.340 -0.097 0.000 0.213 51 L C 2.619 179.428 176.870 -0.101 0.000 1.072 51 L CA 3.672 58.444 54.840 -0.113 0.000 0.755 51 L CB -0.504 41.456 42.059 -0.164 0.000 0.889 51 L HN -0.430 7.724 8.230 -0.127 0.000 0.432 52 I N -1.868 118.632 120.570 -0.118 0.000 2.208 52 I HA -0.551 3.771 4.170 -0.147 -0.240 0.245 52 I C 2.534 178.591 176.117 -0.100 0.000 1.097 52 I CA 3.616 64.828 61.300 -0.147 0.000 1.363 52 I CB -0.141 37.710 38.000 -0.248 0.000 1.051 52 I HN -0.076 8.061 8.210 -0.121 0.000 0.413 53 K N -0.401 119.965 120.400 -0.056 0.000 2.097 53 K HA -0.264 4.051 4.320 -0.009 0.000 0.206 53 K C 1.639 178.224 176.600 -0.024 0.000 1.049 53 K CA 2.696 58.969 56.287 -0.023 0.000 0.933 53 K CB 0.013 32.508 32.500 -0.008 0.000 0.717 53 K HN -0.106 7.933 8.250 -0.051 0.181 0.442 54 K N -3.519 116.860 120.400 -0.035 0.000 2.393 54 K HA 0.061 4.370 4.320 -0.019 0.000 0.193 54 K C 0.762 177.346 176.600 -0.026 0.000 1.026 54 K CA 0.091 56.361 56.287 -0.028 0.000 1.064 54 K CB 0.416 32.897 32.500 -0.032 0.000 0.833 54 K HN 0.002 8.118 8.250 -0.047 0.106 0.521 55 G N -0.705 108.073 108.800 -0.036 0.000 2.184 55 G HA2 -0.144 3.796 3.960 -0.033 0.000 0.206 55 G HA3 -0.144 3.807 3.960 -0.015 0.000 0.206 55 G C -0.436 174.447 174.900 -0.028 0.000 0.995 55 G CA -0.455 44.628 45.100 -0.028 0.000 0.651 55 G HN -0.215 nan 8.290 nan 0.000 0.511 56 A N 0.498 123.292 122.820 -0.043 0.000 1.865 56 A HA -0.270 4.045 4.320 -0.008 0.000 0.217 56 A C -1.342 176.216 177.584 -0.044 0.000 1.191 56 A CA 2.374 54.387 52.037 -0.040 0.000 0.623 56 A CB 0.506 19.459 19.000 -0.077 0.000 0.826 56 A HN -0.038 8.008 8.150 -0.054 0.071 0.444 57 L N -7.223 113.948 121.223 -0.086 0.000 2.279 57 L HA 0.249 4.637 4.340 -0.055 -0.081 0.262 57 L C -1.639 175.179 176.870 -0.085 0.000 1.019 57 L CA -0.680 54.103 54.840 -0.095 0.000 0.823 57 L CB 4.156 46.103 42.059 -0.187 0.000 1.358 57 L HN -0.696 7.471 8.230 -0.104 0.000 0.432 58 N N -0.794 117.883 118.700 -0.039 0.000 2.397 58 N HA 0.262 4.907 4.740 -0.159 0.000 0.291 58 N C -2.286 173.293 175.510 0.115 0.000 1.065 58 N CA -1.176 51.857 53.050 -0.029 0.000 0.884 58 N CB 3.460 41.962 38.487 0.025 0.000 1.551 58 N HN 0.198 8.574 8.380 -0.006 0.000 0.487 59 H N 3.797 123.012 119.070 0.242 0.000 2.482 59 H HA 0.532 5.337 4.556 0.199 -0.129 0.344 59 H C -1.002 174.504 175.328 0.297 0.000 1.151 59 H CA -2.109 54.116 56.048 0.295 0.000 1.300 59 H CB 1.188 31.234 29.762 0.473 0.000 1.494 59 H HN 0.249 8.256 8.280 -0.456 0.000 0.542 60 H N 2.356 121.623 119.070 0.330 0.000 2.966 60 H HA 0.195 4.863 4.556 0.186 0.000 0.347 60 H C -1.669 173.780 175.328 0.202 0.000 1.048 60 H CA -0.480 55.692 56.048 0.205 0.000 1.295 60 H CB 3.319 33.157 29.762 0.126 0.000 1.744 60 H HN 0.375 8.878 8.280 0.372 0.000 0.513 61 K N 7.253 127.438 120.400 -0.357 0.000 2.171 61 K HA -0.067 4.164 4.320 -0.149 0.000 0.274 61 K C -0.942 175.294 176.600 -0.608 0.000 1.110 61 K CA -0.665 55.423 56.287 -0.331 0.000 0.952 61 K CB 0.067 32.452 32.500 -0.193 0.000 1.309 61 K HN 0.227 8.407 8.250 -0.116 0.000 0.414 62 E N 6.433 126.317 120.200 -0.527 0.000 2.283 62 E HA 0.012 4.178 4.350 -0.308 0.000 0.278 62 E C 2.206 178.745 176.600 -0.101 0.000 1.027 62 E CA -0.041 56.181 56.400 -0.296 0.000 0.843 62 E CB 0.475 30.114 29.700 -0.102 0.000 1.062 62 E HN -0.079 8.086 8.360 -0.325 0.000 0.401 63 G N 6.024 114.804 108.800 -0.033 0.000 3.011 63 G HA2 -0.340 3.615 3.960 -0.008 0.000 0.312 63 G HA3 -0.340 3.626 3.960 0.011 0.000 0.312 63 G C 0.911 175.800 174.900 -0.017 0.000 1.189 63 G CA 0.462 45.556 45.100 -0.009 0.000 1.054 63 G HN 0.290 nan 8.290 nan 0.000 0.823 64 R N 0.439 120.934 120.500 -0.007 0.000 2.072 64 R HA -0.016 4.319 4.340 -0.007 0.000 0.221 64 R C 0.286 176.578 176.300 -0.014 0.000 1.166 64 R CA 0.704 56.801 56.100 -0.005 0.000 0.917 64 R CB 0.368 30.672 30.300 0.008 0.000 0.815 64 R HN 0.012 8.284 8.270 0.002 0.000 0.444 65 V N -7.498 112.415 119.914 -0.001 0.000 3.158 65 V HA 0.134 4.238 4.120 -0.026 0.000 0.311 65 V C -1.750 174.380 176.094 0.059 0.000 1.181 65 V CA -2.229 60.077 62.300 0.011 0.000 1.054 65 V CB 2.218 34.056 31.823 0.026 0.000 1.085 65 V HN -0.776 7.421 8.190 0.011 0.000 0.446 66 F N 0.674 120.524 119.950 -0.167 0.000 2.382 66 F HA 0.272 4.833 4.527 -0.242 -0.179 0.331 66 F C -1.787 173.911 175.800 -0.170 0.000 1.121 66 F CA -1.411 56.460 58.000 -0.214 0.000 1.183 66 F CB 0.877 39.712 39.000 -0.275 0.000 1.207 66 F HN -0.119 8.268 8.300 0.144 0.000 0.555 67 V N 1.571 121.363 119.914 -0.204 0.000 2.540 67 V HA 0.304 4.343 4.120 -0.408 -0.165 0.302 67 V C -1.309 174.520 176.094 -0.442 0.000 1.035 67 V CA -1.380 60.716 62.300 -0.340 0.000 0.873 67 V CB 2.688 34.490 31.823 -0.035 0.000 0.992 67 V HN 0.611 8.786 8.190 -0.025 0.000 0.428 68 Y N 7.114 127.061 120.300 -0.588 0.000 2.341 68 Y HA 0.187 4.679 4.550 -0.284 -0.113 0.340 68 Y C -0.232 175.565 175.900 -0.170 0.000 0.997 68 Y CA -0.647 57.220 58.100 -0.387 0.000 1.149 68 Y CB 0.901 39.116 38.460 -0.409 0.000 1.171 68 Y HN 0.805 8.707 8.280 -0.630 0.000 0.494 69 T N 1.493 116.101 114.554 0.090 0.000 2.779 69 T HA 0.457 4.851 4.350 0.073 0.000 0.280 69 T C -2.134 172.600 174.700 0.056 0.000 0.987 69 T CA -3.504 58.641 62.100 0.074 0.000 0.966 69 T CB 0.761 69.682 68.868 0.089 0.000 0.933 69 T HN 0.848 9.163 8.240 0.125 0.000 0.442 70 P HA -0.034 4.413 4.420 0.045 0.000 0.260 70 P C -0.962 176.405 177.300 0.110 0.000 1.207 70 P CA 0.325 63.498 63.100 0.121 0.000 0.780 70 P CB -0.096 31.804 31.700 0.334 0.000 0.789 71 N N 2.631 121.372 118.700 0.068 0.000 2.515 71 N HA -0.171 4.598 4.740 0.049 0.000 0.185 71 N C -0.280 175.272 175.510 0.070 0.000 1.109 71 N CA 1.123 54.204 53.050 0.053 0.000 0.903 71 N CB 0.729 39.228 38.487 0.020 0.000 0.969 71 N HN -0.013 8.390 8.380 0.039 0.000 0.450 72 I N -6.043 114.597 120.570 0.116 0.000 2.648 72 I HA 0.334 4.553 4.170 0.082 0.000 0.304 72 I C -2.021 174.177 176.117 0.135 0.000 1.009 72 I CA -2.183 59.193 61.300 0.127 0.000 1.114 72 I CB 1.752 39.853 38.000 0.169 0.000 1.293 72 I HN -0.792 7.437 8.210 0.151 0.072 0.449 73 D N 2.270 122.704 120.400 0.057 0.000 2.181 73 D HA 0.018 4.817 4.640 -0.043 -0.185 0.282 73 D C 0.082 176.346 176.300 -0.060 0.000 1.244 73 D CA 1.446 55.438 54.000 -0.012 0.000 1.190 73 D CB 1.494 42.293 40.800 -0.002 0.000 1.845 73 D HN 0.300 8.697 8.370 0.046 0.000 0.485 74 E N 0.571 120.754 120.200 -0.029 0.000 2.031 74 E HA -0.217 4.101 4.350 -0.053 0.000 0.193 74 E C 0.960 177.535 176.600 -0.042 0.000 0.994 74 E CA 2.202 58.579 56.400 -0.038 0.000 0.800 74 E CB -0.480 29.209 29.700 -0.018 0.000 0.752 74 E HN 0.416 8.773 8.360 -0.006 0.000 0.447 75 S N -1.852 113.843 115.700 -0.008 0.000 2.355 75 S HA -0.208 4.259 4.470 -0.005 0.000 0.210 75 S C -0.449 174.153 174.600 0.004 0.000 1.035 75 S CA 0.857 59.064 58.200 0.013 0.000 1.011 75 S CB 0.890 64.124 63.200 0.057 0.000 1.000 75 S HN -0.176 8.141 8.310 0.012 0.000 0.423 76 D N -2.206 118.231 120.400 0.062 0.000 2.735 76 D HA -0.259 4.610 4.640 0.381 0.000 0.235 76 D C -1.466 174.964 176.300 0.218 0.000 1.175 76 D CA 1.119 55.150 54.000 0.053 0.000 0.683 76 D CB -1.846 38.646 40.800 -0.513 0.000 1.008 76 D HN 0.022 8.460 8.370 0.114 0.000 0.416 77 Y N -4.696 115.697 120.300 0.154 0.000 2.680 77 Y HA -0.403 4.211 4.550 0.107 0.000 0.041 77 Y C -1.897 174.035 175.900 0.052 0.000 1.876 77 Y CA 0.047 58.220 58.100 0.122 0.000 1.286 77 Y CB -0.389 38.180 38.460 0.180 0.000 1.942 77 Y HN -0.154 8.333 8.280 0.345 0.000 0.280 78 I N 8.353 128.898 120.570 -0.042 0.000 2.276 78 I HA 0.112 4.144 4.170 -0.230 0.000 0.290 78 I C -1.009 174.887 176.117 -0.368 0.000 1.109 78 I CA -0.437 60.748 61.300 -0.192 0.000 1.229 78 I CB -0.817 37.153 38.000 -0.050 0.000 1.452 78 I HN 0.357 8.679 8.210 0.187 0.000 0.497 79 E N 9.454 129.242 120.200 -0.686 0.000 1.932 79 E HA -0.028 4.029 4.350 -0.489 0.000 0.275 79 E C -0.321 176.148 176.600 -0.219 0.000 1.159 79 E CA -0.489 55.565 56.400 -0.576 0.000 0.905 79 E CB -0.355 28.942 29.700 -0.670 0.000 1.059 79 E HN 0.275 8.224 8.360 -0.684 0.000 0.400 80 V N 3.242 123.095 119.914 -0.103 0.000 2.811 80 V HA -0.031 4.051 4.120 -0.063 0.000 0.302 80 V C -0.145 175.929 176.094 -0.032 0.000 1.063 80 V CA -0.009 62.260 62.300 -0.051 0.000 1.088 80 V CB 0.719 32.532 31.823 -0.016 0.000 0.982 80 V HN -0.362 7.789 8.190 -0.065 0.000 0.485 81 K N 4.197 124.581 120.400 -0.027 0.000 2.120 81 K HA 0.074 4.385 4.320 -0.016 0.000 0.245 81 K C -0.251 176.346 176.600 -0.004 0.000 1.024 81 K CA -0.048 56.230 56.287 -0.016 0.000 0.906 81 K CB 0.470 32.959 32.500 -0.018 0.000 1.051 81 K HN 0.113 8.345 8.250 -0.030 0.000 0.491 82 S N 0.000 115.701 115.700 0.001 0.000 2.498 82 S HA 0.000 4.476 4.470 0.009 0.000 0.327 82 S CA 0.000 58.203 58.200 0.006 0.000 1.107 82 S CB 0.000 63.204 63.200 0.007 0.000 0.593 82 S HN 0.000 8.310 8.310 -0.001 0.000 0.517