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 1sh4_30_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEHLREQAGG DATA SEQUENCE DATENFEDVG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 4.259 4.320 -0.102 0.000 0.244 3 A C 0.000 177.451 177.584 -0.222 0.000 1.274 3 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 3 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 4 V N 1.452 121.124 119.914 -0.403 0.000 3.139 4 V HA -0.077 3.840 4.120 -0.340 0.000 0.307 4 V C 0.539 176.246 176.094 -0.644 0.000 1.095 4 V CA 0.190 62.167 62.300 -0.537 0.000 1.160 4 V CB 1.096 32.531 31.823 -0.648 0.000 1.003 4 V HN 0.257 8.196 8.190 -0.418 0.000 0.489 5 K N 5.342 125.475 120.400 -0.445 0.000 2.097 5 K HA -0.240 3.946 4.320 -0.223 0.000 0.205 5 K C -0.488 175.919 176.600 -0.323 0.000 1.050 5 K CA 1.087 57.153 56.287 -0.368 0.000 0.938 5 K CB 0.415 32.684 32.500 -0.385 0.000 0.718 5 K HN 0.349 8.389 8.250 -0.350 0.000 0.442 6 Y N -7.277 112.845 120.300 -0.298 0.000 2.511 6 Y HA -0.324 4.375 4.550 -0.044 -0.175 0.022 6 Y C -0.503 175.114 175.900 -0.473 0.000 1.706 6 Y CA 1.168 59.163 58.100 -0.174 0.000 1.416 6 Y CB -1.156 37.350 38.460 0.077 0.000 2.062 6 Y HN -0.695 7.266 8.280 -0.531 0.000 0.255 7 Y N -0.922 119.526 120.300 0.246 0.000 2.361 7 Y HA 0.302 4.965 4.550 0.187 0.000 0.328 7 Y C -1.072 174.941 175.900 0.188 0.000 1.044 7 Y CA -1.192 57.030 58.100 0.205 0.000 1.085 7 Y CB 3.954 42.540 38.460 0.210 0.000 1.194 7 Y HN 0.612 9.133 8.280 0.403 0.000 0.438 8 T N 0.436 115.095 114.554 0.175 0.000 2.919 8 T HA 0.026 4.667 4.350 0.090 -0.237 0.302 8 T C 1.030 175.838 174.700 0.180 0.000 1.031 8 T CA -0.310 61.832 62.100 0.069 0.000 1.127 8 T CB 0.815 69.604 68.868 -0.132 0.000 0.952 8 T HN 0.239 8.557 8.240 0.130 0.000 0.540 9 L N 3.733 125.049 121.223 0.156 0.000 2.189 9 L HA -0.344 4.115 4.340 0.199 0.000 0.214 9 L C 1.263 178.202 176.870 0.115 0.000 1.097 9 L CA 3.255 58.187 54.840 0.153 0.000 0.764 9 L CB -0.101 42.029 42.059 0.118 0.000 0.900 9 L HN 1.026 9.817 8.230 0.132 -0.482 0.436 10 E N -0.652 119.595 120.200 0.077 0.000 2.048 10 E HA -0.554 3.814 4.350 0.030 0.000 0.202 10 E C 1.902 178.533 176.600 0.053 0.000 1.021 10 E CA 3.483 59.910 56.400 0.046 0.000 0.825 10 E CB -0.479 29.235 29.700 0.022 0.000 0.756 10 E HN 0.170 8.548 8.360 0.066 0.022 0.454 11 E N -1.272 118.994 120.200 0.111 0.000 2.031 11 E HA -0.260 4.102 4.350 0.019 0.000 0.193 11 E C 2.792 179.472 176.600 0.134 0.000 0.994 11 E CA 2.456 58.938 56.400 0.136 0.000 0.800 11 E CB -0.362 29.530 29.700 0.322 0.000 0.752 11 E HN -0.332 8.013 8.360 0.137 0.096 0.447 12 I N 0.032 120.787 120.570 0.308 0.000 2.185 12 I HA -0.598 3.865 4.170 0.488 0.000 0.246 12 I C 2.382 178.580 176.117 0.135 0.000 1.088 12 I CA 3.913 65.427 61.300 0.358 0.000 1.347 12 I CB -0.582 37.661 38.000 0.406 0.000 1.041 12 I HN 0.049 8.472 8.210 0.355 0.000 0.415 13 Q N -1.914 117.934 119.800 0.080 0.000 2.226 13 Q HA -0.229 4.219 4.340 0.035 -0.087 0.204 13 Q C 1.779 177.741 176.000 -0.063 0.000 0.975 13 Q CA 2.171 57.984 55.803 0.018 0.000 0.866 13 Q CB -0.506 28.242 28.738 0.015 0.000 0.915 13 Q HN 0.346 8.472 8.270 0.100 0.204 0.440 14 K N -3.872 116.443 120.400 -0.143 0.000 2.459 14 K HA -0.090 4.105 4.320 -0.209 0.000 0.193 14 K C 0.039 176.343 176.600 -0.494 0.000 1.030 14 K CA 0.366 56.477 56.287 -0.294 0.000 1.026 14 K CB 0.474 32.772 32.500 -0.336 0.000 0.809 14 K HN -0.201 7.803 8.250 -0.103 0.184 0.504 15 H N 1.020 119.822 119.070 -0.447 0.000 2.632 15 H HA 0.314 4.596 4.556 -0.457 0.000 0.258 15 H C -1.395 173.788 175.328 -0.242 0.000 1.278 15 H CA -0.830 54.885 56.048 -0.555 0.000 1.352 15 H CB -0.802 28.093 29.762 -1.445 0.000 1.418 15 H HN -0.349 7.636 8.280 -0.199 0.175 0.513 16 N N 1.853 120.519 118.700 -0.056 0.000 2.471 16 N HA 0.057 4.817 4.740 0.033 0.000 0.264 16 N C -1.926 173.577 175.510 -0.012 0.000 1.493 16 N CA 0.269 53.318 53.050 -0.003 0.000 0.932 16 N CB 0.445 38.936 38.487 0.006 0.000 1.405 16 N HN 0.198 8.511 8.380 -0.112 0.000 0.505 17 N N -1.352 117.337 118.700 -0.019 0.000 3.575 17 N HA 0.114 4.853 4.740 -0.003 0.000 0.343 17 N C -0.589 174.917 175.510 -0.007 0.000 1.574 17 N CA -0.420 52.621 53.050 -0.016 0.000 0.832 17 N CB 0.691 39.158 38.487 -0.034 0.000 2.151 17 N HN -0.085 8.281 8.380 -0.023 0.000 0.552 18 S N 1.072 116.767 115.700 -0.009 0.000 2.400 18 S HA -0.379 4.097 4.470 0.011 0.000 0.234 18 S C 0.984 175.582 174.600 -0.003 0.000 1.049 18 S CA 2.830 61.029 58.200 -0.001 0.000 1.039 18 S CB 0.008 63.204 63.200 -0.006 0.000 0.856 18 S HN 0.392 8.695 8.310 -0.012 0.000 0.465 19 K N -0.193 120.188 120.400 -0.032 0.000 2.066 19 K HA -0.212 4.074 4.320 -0.056 0.000 0.221 19 K C -0.149 176.457 176.600 0.009 0.000 1.056 19 K CA 1.378 57.633 56.287 -0.053 0.000 0.950 19 K CB 0.138 32.554 32.500 -0.140 0.000 0.726 19 K HN 0.162 8.365 8.250 -0.046 0.019 0.456 20 S N -7.087 108.632 115.700 0.032 0.000 2.708 20 S HA -0.021 4.515 4.470 0.110 0.000 0.274 20 S C -2.108 172.550 174.600 0.098 0.000 0.927 20 S CA 0.074 58.339 58.200 0.107 0.000 1.002 20 S CB 1.168 64.495 63.200 0.211 0.000 1.265 20 S HN -0.267 7.929 8.310 -0.001 0.114 0.457 21 T N 3.119 117.775 114.554 0.170 0.000 2.864 21 T HA 0.392 4.926 4.350 0.122 -0.111 0.310 21 T C -1.369 173.528 174.700 0.328 0.000 1.040 21 T CA 0.353 62.553 62.100 0.167 0.000 0.977 21 T CB 0.840 69.761 68.868 0.088 0.000 0.976 21 T HN 0.499 8.866 8.240 0.212 0.000 0.459 22 W N 6.668 127.965 121.300 -0.006 0.000 2.390 22 W HA 0.640 5.433 4.660 -0.042 -0.158 0.362 22 W C -0.665 175.847 176.519 -0.012 0.000 1.206 22 W CA -2.385 54.936 57.345 -0.040 0.000 1.355 22 W CB 1.718 31.115 29.460 -0.104 0.000 1.278 22 W HN 1.049 9.287 8.180 0.284 0.113 0.653 23 L N -6.432 114.932 121.223 0.235 0.000 2.720 23 L HA 0.416 4.924 4.340 0.129 -0.090 0.261 23 L C -2.065 174.900 176.870 0.159 0.000 1.046 23 L CA -0.457 54.459 54.840 0.126 0.000 0.886 23 L CB 3.044 45.089 42.059 -0.023 0.000 1.493 23 L HN 0.058 8.418 8.230 0.217 0.000 0.407 24 I N -1.461 119.165 120.570 0.094 0.000 2.436 24 I HA 0.678 5.211 4.170 0.247 -0.215 0.289 24 I C -0.970 175.129 176.117 -0.030 0.000 1.010 24 I CA -1.093 60.282 61.300 0.126 0.000 1.098 24 I CB 2.462 40.537 38.000 0.124 0.000 1.266 24 I HN -0.382 7.802 8.210 0.027 0.043 0.434 25 L N 4.593 125.821 121.223 0.009 0.000 2.342 25 L HA 0.625 4.672 4.340 -0.488 0.000 0.276 25 L C -0.154 176.684 176.870 -0.054 0.000 0.997 25 L CA -1.068 53.589 54.840 -0.305 0.000 0.838 25 L CB 0.569 42.181 42.059 -0.745 0.000 1.224 25 L HN 0.735 9.182 8.230 0.361 0.000 0.416 26 H N 3.940 122.968 119.070 -0.071 0.000 2.819 26 H HA -0.419 3.944 4.556 -0.322 0.000 0.315 26 H C -0.730 174.581 175.328 -0.028 0.000 1.242 26 H CA 1.635 57.597 56.048 -0.143 0.000 1.157 26 H CB -2.943 26.790 29.762 -0.047 0.000 1.451 26 H HN 1.091 8.999 8.280 -0.620 0.000 0.430 27 Y N -9.930 110.434 120.300 0.108 0.000 4.535 27 Y HA -0.528 4.075 4.550 0.089 0.000 0.301 27 Y C -0.786 175.174 175.900 0.099 0.000 1.046 27 Y CA 2.232 60.393 58.100 0.102 0.000 1.970 27 Y CB -2.510 36.010 38.460 0.100 0.000 1.093 27 Y HN 0.285 8.559 8.280 -0.009 0.000 0.460 28 K N -0.221 120.331 120.400 0.255 0.000 2.322 28 K HA 0.191 4.668 4.320 0.048 -0.128 0.283 28 K C -0.331 176.281 176.600 0.019 0.000 1.042 28 K CA -1.402 54.935 56.287 0.083 0.000 0.958 28 K CB 0.030 32.529 32.500 -0.001 0.000 0.984 28 K HN -0.658 7.568 8.250 0.282 0.193 0.473 29 V N 4.282 124.119 119.914 -0.128 0.000 2.509 29 V HA 0.379 4.710 4.120 0.026 -0.195 0.284 29 V C -0.294 175.470 176.094 -0.550 0.000 1.047 29 V CA -0.097 62.092 62.300 -0.185 0.000 0.952 29 V CB 0.928 32.632 31.823 -0.198 0.000 0.988 29 V HN 0.382 8.398 8.190 -0.155 0.081 0.469 30 Y N 6.465 126.574 120.300 -0.318 0.000 2.487 30 Y HA 0.378 4.914 4.550 -0.279 -0.153 0.337 30 Y C -1.052 174.553 175.900 -0.491 0.000 1.076 30 Y CA -0.818 57.090 58.100 -0.320 0.000 1.115 30 Y CB 3.897 42.226 38.460 -0.218 0.000 1.235 30 Y HN 1.015 9.232 8.280 0.078 0.109 0.468 31 D N 0.558 120.785 120.400 -0.288 0.000 2.575 31 D HA 0.481 5.319 4.640 0.026 -0.182 0.250 31 D C -1.256 175.059 176.300 0.025 0.000 1.279 31 D CA -0.946 52.956 54.000 -0.164 0.000 0.925 31 D CB 1.595 42.212 40.800 -0.305 0.000 1.261 31 D HN 0.553 8.824 8.370 -0.165 0.000 0.567 32 L N 2.497 123.749 121.223 0.049 0.000 2.515 32 L HA 0.315 4.607 4.340 -0.081 0.000 0.202 32 L C 1.422 178.335 176.870 0.072 0.000 1.056 32 L CA 0.516 55.331 54.840 -0.041 0.000 0.847 32 L CB 1.310 43.259 42.059 -0.184 0.000 1.131 32 L HN 0.979 9.271 8.230 0.103 0.000 0.484 33 T N -1.777 112.833 114.554 0.093 0.000 11.027 33 T HA -0.531 3.872 4.350 0.088 0.000 0.419 33 T C 0.556 175.320 174.700 0.107 0.000 1.441 33 T CA 4.010 66.174 62.100 0.105 0.000 2.420 33 T CB -1.245 67.699 68.868 0.127 0.000 2.913 33 T HN -0.258 8.042 8.240 0.099 0.000 1.038 34 K N -2.280 118.205 120.400 0.142 0.000 2.211 34 K HA 0.073 4.633 4.320 0.121 -0.168 0.201 34 K C 2.267 179.000 176.600 0.221 0.000 1.052 34 K CA 1.292 57.674 56.287 0.159 0.000 0.973 34 K CB 0.437 33.038 32.500 0.169 0.000 0.766 34 K HN -0.160 8.120 8.250 0.159 0.066 0.466 35 F N 3.543 123.511 119.950 0.030 0.000 2.202 35 F HA -0.193 4.599 4.527 0.111 -0.198 0.301 35 F C 1.266 177.061 175.800 -0.008 0.000 1.082 35 F CA 1.884 59.882 58.000 -0.004 0.000 1.313 35 F CB -0.527 38.296 39.000 -0.296 0.000 1.024 35 F HN 0.214 8.574 8.300 0.279 0.107 0.495 36 L N -4.342 116.896 121.223 0.025 0.000 2.082 36 L HA -0.537 3.754 4.340 -0.082 0.000 0.223 36 L C 0.794 177.655 176.870 -0.015 0.000 1.086 36 L CA 3.004 57.827 54.840 -0.029 0.000 0.793 36 L CB -0.979 41.093 42.059 0.022 0.000 0.896 36 L HN -0.222 8.047 8.230 0.097 0.019 0.441 37 E N -5.054 115.165 120.200 0.032 0.000 2.158 37 E HA -0.214 4.150 4.350 0.024 0.000 0.191 37 E C 1.635 178.250 176.600 0.025 0.000 0.982 37 E CA 1.576 57.998 56.400 0.036 0.000 0.823 37 E CB 0.261 30.000 29.700 0.064 0.000 0.766 37 E HN -0.225 8.035 8.360 0.072 0.143 0.468 38 E N -2.507 117.712 120.200 0.031 0.000 2.079 38 E HA -0.036 4.349 4.350 0.058 0.000 0.191 38 E C 0.394 176.948 176.600 -0.076 0.000 0.961 38 E CA 0.621 57.049 56.400 0.047 0.000 0.823 38 E CB 1.193 31.030 29.700 0.228 0.000 0.789 38 E HN -0.445 7.790 8.360 0.050 0.155 0.459 39 H N 3.849 122.627 119.070 -0.486 0.000 2.897 39 H HA 0.024 4.253 4.556 -0.545 0.000 0.347 39 H C -1.384 173.749 175.328 -0.324 0.000 1.068 39 H CA -0.799 54.841 56.048 -0.680 0.000 1.426 39 H CB 0.787 29.657 29.762 -1.487 0.000 1.410 39 H HN -0.083 7.855 8.280 -0.389 0.108 0.597 40 P HA -0.007 4.269 4.420 -0.240 0.000 0.288 40 P C 0.412 177.446 177.300 -0.444 0.000 1.291 40 P CA -0.031 62.807 63.100 -0.436 0.000 0.766 40 P CB 0.995 32.478 31.700 -0.363 0.000 1.242 41 G N -1.883 106.806 108.800 -0.184 0.000 3.078 41 G HA2 -0.341 3.730 3.960 0.185 0.000 0.227 41 G HA3 -0.341 3.594 3.960 -0.042 0.000 0.227 41 G C -0.770 174.214 174.900 0.140 0.000 1.306 41 G CA -0.133 44.993 45.100 0.044 0.000 0.841 41 G HN 0.361 8.567 8.290 -0.141 0.000 0.530 42 G N -1.024 107.813 108.800 0.062 0.000 2.406 42 G HA2 -0.146 3.827 3.960 0.022 0.000 0.680 42 G HA3 -0.146 3.867 3.960 0.088 0.000 0.680 42 G C -1.186 173.759 174.900 0.075 0.000 1.338 42 G CA -0.677 44.463 45.100 0.067 0.000 0.941 42 G HN -0.576 7.617 8.290 0.007 0.101 0.633 43 E N -0.346 119.878 120.200 0.040 0.000 2.051 43 E HA -0.385 3.967 4.350 0.004 0.000 0.192 43 E C 1.601 178.233 176.600 0.053 0.000 0.991 43 E CA 2.771 59.188 56.400 0.028 0.000 0.799 43 E CB -0.034 29.679 29.700 0.021 0.000 0.748 43 E HN 0.495 8.875 8.360 0.033 0.000 0.449 44 E N -0.337 119.902 120.200 0.066 0.000 2.153 44 E HA -0.328 4.050 4.350 0.047 0.000 0.194 44 E C 1.580 178.250 176.600 0.116 0.000 0.988 44 E CA 3.371 59.811 56.400 0.066 0.000 0.811 44 E CB -1.125 28.602 29.700 0.044 0.000 0.746 44 E HN 0.208 8.602 8.360 0.056 0.000 0.466 45 H N -0.302 118.777 119.070 0.015 0.000 2.423 45 H HA -0.113 4.454 4.556 0.019 0.000 0.297 45 H C 2.404 177.747 175.328 0.025 0.000 1.075 45 H CA 2.207 58.270 56.048 0.025 0.000 1.342 45 H CB -0.259 29.525 29.762 0.038 0.000 1.395 45 H HN 0.178 8.574 8.280 0.213 0.012 0.530 46 L N -1.340 119.927 121.223 0.074 0.000 2.179 46 L HA -0.243 4.054 4.340 -0.070 0.000 0.208 46 L C 2.011 178.891 176.870 0.017 0.000 1.096 46 L CA 2.482 57.304 54.840 -0.031 0.000 0.779 46 L CB -0.400 41.588 42.059 -0.119 0.000 0.922 46 L HN -0.159 7.965 8.230 0.086 0.157 0.443 47 R N -0.627 119.899 120.500 0.043 0.000 2.073 47 R HA -0.251 4.109 4.340 0.032 0.000 0.229 47 R C 1.741 178.068 176.300 0.045 0.000 1.120 47 R CA 2.772 58.895 56.100 0.039 0.000 0.967 47 R CB -0.006 30.315 30.300 0.034 0.000 0.862 47 R HN 0.196 8.373 8.270 0.059 0.128 0.436 48 E N -1.371 118.867 120.200 0.064 0.000 2.086 48 E HA -0.253 4.121 4.350 0.040 0.000 0.200 48 E C 1.369 178.007 176.600 0.062 0.000 1.012 48 E CA 2.518 58.955 56.400 0.062 0.000 0.812 48 E CB -0.100 29.649 29.700 0.082 0.000 0.743 48 E HN 0.060 8.349 8.360 0.079 0.118 0.453 49 Q N -2.777 117.070 119.800 0.077 0.000 2.083 49 Q HA -0.161 4.210 4.340 0.051 0.000 0.198 49 Q C 0.601 176.623 176.000 0.036 0.000 0.969 49 Q CA 0.679 56.512 55.803 0.051 0.000 0.838 49 Q CB 0.285 29.041 28.738 0.031 0.000 0.900 49 Q HN -0.627 7.705 8.270 0.103 0.000 0.436 50 A N -2.354 120.488 122.820 0.037 0.000 2.586 50 A HA -0.366 4.106 4.320 0.055 -0.120 0.231 50 A C 0.492 178.116 177.584 0.066 0.000 1.055 50 A CA 1.492 53.561 52.037 0.054 0.000 0.756 50 A CB -0.162 18.871 19.000 0.055 0.000 0.988 50 A HN -0.168 7.822 8.150 0.035 0.182 0.509 51 G N 1.377 110.241 108.800 0.108 0.000 2.201 51 G HA2 -0.212 4.128 3.960 0.132 0.000 0.212 51 G HA3 -0.212 3.788 3.960 0.067 0.000 0.212 51 G C -1.189 173.790 174.900 0.131 0.000 0.994 51 G CA -0.214 44.952 45.100 0.110 0.000 0.644 51 G HN 0.741 8.981 8.290 0.147 0.138 0.508 52 G N -0.327 108.543 108.800 0.117 0.000 2.345 52 G HA2 -0.148 3.947 3.960 0.148 0.000 0.285 52 G HA3 -0.148 3.879 3.960 0.113 0.000 0.285 52 G C -1.745 173.191 174.900 0.059 0.000 1.297 52 G CA -0.249 44.919 45.100 0.113 0.000 0.875 52 G HN -1.018 7.256 8.290 0.095 0.073 0.506 53 D N 0.216 120.646 120.400 0.049 0.000 6.956 53 D HA -0.426 4.395 4.640 -0.018 -0.192 0.144 53 D C -0.736 175.548 176.300 -0.026 0.000 1.168 53 D CA 1.599 55.601 54.000 0.003 0.000 0.780 53 D CB -0.917 39.893 40.800 0.018 0.000 1.512 53 D HN 0.213 8.630 8.370 0.078 0.000 0.872 54 A N 4.289 127.058 122.820 -0.084 0.000 2.568 54 A HA 0.429 5.043 4.320 -0.040 -0.318 0.287 54 A C 0.432 177.923 177.584 -0.154 0.000 0.967 54 A CA -0.541 51.440 52.037 -0.094 0.000 1.004 54 A CB 1.477 20.408 19.000 -0.115 0.000 1.233 54 A HN 0.746 8.822 8.150 -0.123 0.000 0.513 55 T N 2.886 117.317 114.554 -0.205 0.000 2.701 55 T HA -0.339 3.700 4.350 -0.519 0.000 0.263 55 T C 1.389 176.016 174.700 -0.122 0.000 1.040 55 T CA 5.620 67.522 62.100 -0.331 0.000 1.147 55 T CB -0.213 68.417 68.868 -0.396 0.000 0.865 55 T HN 0.504 8.989 8.240 -0.163 -0.343 0.426 56 E N 1.115 121.276 120.200 -0.064 0.000 2.058 56 E HA -0.365 3.992 4.350 0.013 0.000 0.194 56 E C 1.968 178.596 176.600 0.047 0.000 0.997 56 E CA 3.609 60.011 56.400 0.002 0.000 0.801 56 E CB -0.626 29.074 29.700 -0.000 0.000 0.746 56 E HN 0.315 8.627 8.360 -0.080 0.000 0.450 57 N N -0.942 117.786 118.700 0.047 0.000 2.149 57 N HA -0.323 4.473 4.740 0.093 0.000 0.188 57 N C 2.311 177.909 175.510 0.146 0.000 1.019 57 N CA 3.165 56.268 53.050 0.089 0.000 0.857 57 N CB -0.237 38.296 38.487 0.076 0.000 0.997 57 N HN 0.123 8.512 8.380 0.015 0.000 0.426 58 F N 1.621 121.517 119.950 -0.090 0.000 2.060 58 F HA -0.326 4.124 4.527 -0.129 0.000 0.295 58 F C 1.361 177.157 175.800 -0.006 0.000 1.120 58 F CA 3.001 60.927 58.000 -0.124 0.000 1.205 58 F CB 0.632 39.481 39.000 -0.253 0.000 0.986 58 F HN 0.140 8.413 8.300 0.141 0.112 0.470 59 E N -1.300 118.996 120.200 0.160 0.000 2.160 59 E HA -0.397 3.938 4.350 -0.026 0.000 0.195 59 E C 2.582 179.199 176.600 0.028 0.000 0.991 59 E CA 2.343 58.779 56.400 0.060 0.000 0.810 59 E CB -1.006 28.766 29.700 0.120 0.000 0.742 59 E HN 0.075 8.571 8.360 0.226 0.000 0.466 60 D N 0.262 120.693 120.400 0.051 0.000 2.170 60 D HA -0.237 4.425 4.640 0.036 0.000 0.193 60 D C 1.070 177.391 176.300 0.034 0.000 1.004 60 D CA 3.149 57.177 54.000 0.046 0.000 0.860 60 D CB 0.336 41.176 40.800 0.066 0.000 0.931 60 D HN 0.337 8.735 8.370 0.072 0.015 0.448 61 V N -1.356 118.582 119.914 0.041 0.000 2.759 61 V HA 0.249 4.366 4.120 -0.005 0.000 0.342 61 V C -1.220 174.871 176.094 -0.005 0.000 1.228 61 V CA -1.783 60.531 62.300 0.022 0.000 1.302 61 V CB 0.327 32.184 31.823 0.056 0.000 1.496 61 V HN -0.478 7.628 8.190 0.057 0.118 0.628 62 G N 2.591 111.344 108.800 -0.078 0.000 2.138 62 G HA2 -0.209 3.564 3.960 -0.472 0.000 0.263 62 G HA3 -0.209 3.675 3.960 -0.127 0.000 0.263 62 G C -1.439 173.349 174.900 -0.186 0.000 1.103 62 G CA 1.443 46.417 45.100 -0.210 0.000 1.014 62 G HN -0.215 7.906 8.290 -0.042 0.144 0.418 63 H N 0.770 119.448 119.070 -0.653 0.000 0.000 63 H HA 0.267 4.677 4.556 -0.244 0.000 0.000 63 H C -1.467 nan 175.328 nan 0.000 0.000 63 H CA -0.801 55.026 56.048 -0.368 0.000 0.000 63 H CB 1.708 31.229 29.762 -0.401 0.000 0.000 63 H HN -0.071 7.653 8.280 -0.927 0.000 0.000 64 S N -0.895 114.827 115.700 0.036 0.000 0.000 64 S HA 0.233 4.711 4.470 0.014 0.000 0.000 64 S C 0.089 174.741 174.600 0.086 0.000 0.000 64 S CA -0.542 57.683 58.200 0.043 0.000 0.000 64 S CB 1.042 64.265 63.200 0.038 0.000 0.000 64 S HN -0.415 7.900 8.310 0.009 0.000 0.000 65 T N 0.888 115.478 114.554 0.060 0.000 2.580 65 T HA -0.438 3.954 4.350 0.071 0.000 0.265 65 T C 1.150 175.901 174.700 0.085 0.000 1.063 65 T CA 2.687 64.826 62.100 0.064 0.000 1.170 65 T CB -0.217 68.674 68.868 0.039 0.000 0.863 65 T HN 0.346 8.609 8.240 0.039 0.000 0.418 66 D N 2.249 122.693 120.400 0.073 0.000 2.242 66 D HA -0.397 4.277 4.640 0.056 0.000 0.190 66 D C 2.119 178.493 176.300 0.124 0.000 1.012 66 D CA 3.729 57.776 54.000 0.077 0.000 0.875 66 D CB -0.830 40.009 40.800 0.066 0.000 0.922 66 D HN 0.287 8.691 8.370 0.056 0.000 0.448 67 A N -0.889 122.042 122.820 0.186 0.000 1.855 67 A HA -0.249 4.259 4.320 0.313 0.000 0.215 67 A C 2.205 179.973 177.584 0.306 0.000 1.191 67 A CA 2.932 55.152 52.037 0.306 0.000 0.613 67 A CB -0.437 18.826 19.000 0.438 0.000 0.829 67 A HN -0.083 8.072 8.150 0.160 0.091 0.442 68 R N -1.982 118.688 120.500 0.283 0.000 2.127 68 R HA -0.352 4.191 4.340 0.339 0.000 0.238 68 R C 3.091 179.486 176.300 0.158 0.000 1.134 68 R CA 3.418 59.673 56.100 0.259 0.000 0.975 68 R CB -0.182 30.244 30.300 0.210 0.000 0.865 68 R HN -0.161 8.174 8.270 0.236 0.077 0.447 69 E N -0.480 119.786 120.200 0.109 0.000 2.046 69 E HA -0.193 4.179 4.350 0.037 0.000 0.190 69 E C 2.522 179.131 176.600 0.016 0.000 0.982 69 E CA 1.771 58.200 56.400 0.050 0.000 0.800 69 E CB -0.577 29.143 29.700 0.033 0.000 0.756 69 E HN 0.391 8.695 8.360 0.119 0.127 0.449 70 L N 0.524 121.760 121.223 0.022 0.000 2.043 70 L HA -0.303 3.934 4.340 -0.172 0.000 0.212 70 L C 1.934 178.747 176.870 -0.096 0.000 1.075 70 L CA 2.727 57.512 54.840 -0.092 0.000 0.752 70 L CB -0.456 41.573 42.059 -0.050 0.000 0.891 70 L HN 0.202 8.303 8.230 0.072 0.172 0.432 71 S N -1.231 114.557 115.700 0.146 0.000 2.442 71 S HA -0.384 4.394 4.470 0.512 0.000 0.236 71 S C 1.942 176.655 174.600 0.188 0.000 1.007 71 S CA 3.648 62.054 58.200 0.343 0.000 0.965 71 S CB -0.537 62.911 63.200 0.413 0.000 0.773 71 S HN 0.368 8.598 8.310 0.190 0.194 0.504 72 K N 0.111 120.529 120.400 0.030 0.000 2.152 72 K HA -0.290 3.979 4.320 -0.086 0.000 0.206 72 K C 1.489 178.013 176.600 -0.125 0.000 1.048 72 K CA 2.535 58.784 56.287 -0.063 0.000 0.933 72 K CB -0.461 32.004 32.500 -0.058 0.000 0.721 72 K HN -0.659 7.557 8.250 0.028 0.050 0.447 73 T N -2.926 111.514 114.554 -0.190 0.000 2.995 73 T HA -0.125 4.105 4.350 -0.200 0.000 0.269 73 T C 0.788 175.352 174.700 -0.226 0.000 1.091 73 T CA 2.444 64.377 62.100 -0.277 0.000 1.128 73 T CB 0.324 68.933 68.868 -0.432 0.000 0.891 73 T HN -0.137 7.846 8.240 -0.204 0.135 0.492 74 F N -1.316 118.560 119.950 -0.124 0.000 2.656 74 F HA 0.070 4.522 4.527 -0.125 0.000 0.291 74 F C -0.329 175.359 175.800 -0.186 0.000 1.122 74 F CA -0.587 57.354 58.000 -0.099 0.000 1.427 74 F CB 0.949 39.940 39.000 -0.016 0.000 1.125 74 F HN -0.314 7.790 8.300 0.017 0.206 0.583 75 I N -0.993 119.451 120.570 -0.210 0.000 2.836 75 I HA -0.208 3.537 4.170 -0.946 -0.142 0.285 75 I C 0.332 176.218 176.117 -0.386 0.000 1.174 75 I CA 2.043 62.992 61.300 -0.584 0.000 1.405 75 I CB 0.800 38.451 38.000 -0.581 0.000 1.385 75 I HN -0.338 7.801 8.210 -0.118 0.000 0.594 76 I N -2.347 117.940 120.570 -0.471 0.000 4.244 76 I HA 0.295 4.318 4.170 -0.245 0.000 0.318 76 I C -0.885 175.141 176.117 -0.152 0.000 1.282 76 I CA -0.513 60.575 61.300 -0.353 0.000 1.276 76 I CB 2.257 39.845 38.000 -0.686 0.000 1.183 76 I HN 0.741 8.475 8.210 -0.607 0.111 0.431 77 G N -1.023 107.655 108.800 -0.203 0.000 2.492 77 G HA2 -0.015 3.832 3.960 -0.188 0.000 0.065 77 G HA3 -0.015 3.892 3.960 -0.089 0.000 0.065 77 G C -2.631 172.203 174.900 -0.110 0.000 0.956 77 G CA 0.634 45.650 45.100 -0.140 0.000 1.223 77 G HN -0.638 7.438 8.290 -0.356 0.000 0.511 78 E N -0.097 120.107 120.200 0.007 0.000 2.410 78 E HA 0.612 5.166 4.350 0.092 -0.148 0.269 78 E C -0.189 176.559 176.600 0.246 0.000 0.937 78 E CA -1.600 54.873 56.400 0.121 0.000 0.793 78 E CB 3.573 33.373 29.700 0.167 0.000 1.314 78 E HN -0.228 8.144 8.360 0.019 0.000 0.447 79 L N -0.658 120.711 121.223 0.242 0.000 2.610 79 L HA 0.119 4.822 4.340 0.285 -0.192 0.232 79 L C -1.727 175.312 176.870 0.283 0.000 1.149 79 L CA 0.626 55.619 54.840 0.255 0.000 0.872 79 L CB 0.906 43.101 42.059 0.227 0.000 0.992 79 L HN 0.400 8.763 8.230 0.222 0.000 0.447 80 H N -4.191 114.963 119.070 0.139 0.000 4.628 80 H HA -0.132 4.338 4.556 -0.144 0.000 0.289 80 H C -2.366 172.860 175.328 -0.171 0.000 0.627 80 H CA -0.070 55.946 56.048 -0.055 0.000 0.785 80 H CB 0.407 30.145 29.762 -0.039 0.000 1.033 80 H HN -0.337 8.067 8.280 0.361 0.092 0.319 81 P HA -0.001 4.244 4.420 -0.291 0.000 0.239 81 P C -0.811 176.316 177.300 -0.289 0.000 1.184 81 P CA 1.517 64.347 63.100 -0.450 0.000 0.760 81 P CB -0.049 31.328 31.700 -0.539 0.000 0.884 82 D N -2.519 117.794 120.400 -0.145 0.000 2.336 82 D HA 0.004 4.637 4.640 -0.013 0.000 0.228 82 D C -0.320 176.046 176.300 0.111 0.000 1.120 82 D CA 0.452 54.509 54.000 0.095 0.000 0.839 82 D CB 0.261 41.214 40.800 0.255 0.000 0.932 82 D HN -0.430 7.734 8.370 -0.180 0.097 0.509 83 D N -1.998 118.444 120.400 0.071 0.000 2.135 83 D HA 0.084 4.768 4.640 0.073 0.000 0.318 83 D C 0.363 176.688 176.300 0.041 0.000 1.109 83 D CA 0.871 54.918 54.000 0.078 0.000 0.952 83 D CB 1.946 42.828 40.800 0.137 0.000 1.816 83 D HN -0.490 7.709 8.370 0.024 0.185 0.528 84 R N 0.000 120.487 120.500 -0.022 0.000 2.786 84 R HA 0.000 4.345 4.340 0.008 0.000 0.208 84 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 84 R CB 0.000 30.102 30.300 -0.330 0.000 0.687 84 R HN 0.000 8.241 8.270 -0.048 0.000 0.535