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 1x2n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKNK RGVLPKHATN VMRSWLFQHI GHPYPTEDEK KQIAAQTNLT DATA SEQUENCE LLQVNNWFIN ARRRILQSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 1 G C 0.000 174.898 174.900 -0.003 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 2 S N 1.174 116.872 115.700 -0.004 0.000 2.552 2 S HA 0.384 4.850 4.470 -0.005 0.000 0.289 2 S C -0.200 174.397 174.600 -0.004 0.000 1.304 2 S CA 1.013 59.210 58.200 -0.005 0.000 1.063 2 S CB 1.477 64.674 63.200 -0.006 0.000 0.848 2 S HN 0.406 8.714 8.310 -0.003 0.000 0.499 3 S N 0.487 116.185 115.700 -0.005 0.000 2.564 3 S HA 0.195 4.663 4.470 -0.003 0.000 0.274 3 S C -0.769 173.828 174.600 -0.005 0.000 1.124 3 S CA -0.178 58.020 58.200 -0.004 0.000 0.869 3 S CB 1.427 64.626 63.200 -0.003 0.000 1.105 3 S HN -0.102 8.205 8.310 -0.005 0.000 0.472 4 G N 2.284 111.082 108.800 -0.004 0.000 4.073 4 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.183 4 G HA3 -0.145 3.811 3.960 -0.006 0.000 0.183 4 G C 0.697 175.595 174.900 -0.003 0.000 0.873 4 G CA 0.548 45.645 45.100 -0.005 0.000 0.937 4 G HN 0.065 8.354 8.290 -0.003 0.000 0.344 5 S N 2.223 117.921 115.700 -0.002 0.000 2.381 5 S HA -0.197 4.272 4.470 -0.001 0.000 0.230 5 S C 0.703 175.302 174.600 -0.002 0.000 1.052 5 S CA 1.945 60.144 58.200 -0.001 0.000 1.068 5 S CB -0.530 62.670 63.200 -0.000 0.000 0.918 5 S HN -0.048 8.260 8.310 -0.002 0.000 0.448 6 S N 2.235 117.934 115.700 -0.002 0.000 2.596 6 S HA -0.197 4.272 4.470 -0.001 0.000 0.298 6 S C 0.145 174.744 174.600 -0.002 0.000 1.255 6 S CA 0.668 58.867 58.200 -0.002 0.000 1.083 6 S CB 0.085 63.284 63.200 -0.002 0.000 0.837 6 S HN -0.232 8.076 8.310 -0.002 0.001 0.499 7 G N 2.128 110.927 108.800 -0.002 0.000 2.999 7 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.686 7 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.686 7 G C -1.596 173.302 174.900 -0.002 0.000 1.057 7 G CA -0.402 44.696 45.100 -0.002 0.000 0.784 7 G HN -0.126 8.163 8.290 -0.002 0.000 0.575 8 K N 2.165 122.563 120.400 -0.003 0.000 2.535 8 K HA 0.096 4.415 4.320 -0.003 0.000 0.253 8 K C -0.853 175.745 176.600 -0.003 0.000 0.953 8 K CA -1.039 55.246 56.287 -0.003 0.000 0.863 8 K CB 1.003 33.500 32.500 -0.004 0.000 1.111 8 K HN 0.060 8.308 8.250 -0.003 0.000 0.431 9 N N 5.584 124.283 118.700 -0.002 0.000 2.347 9 N HA -0.207 4.532 4.740 -0.001 0.000 0.278 9 N C 0.745 176.254 175.510 -0.002 0.000 1.367 9 N CA 0.640 53.690 53.050 -0.001 0.000 0.898 9 N CB 0.672 39.159 38.487 0.000 0.000 1.203 9 N HN 0.292 8.671 8.380 -0.002 0.000 0.491 10 K N 1.261 121.659 120.400 -0.002 0.000 2.242 10 K HA -0.363 3.955 4.320 -0.004 0.000 0.206 10 K C 0.304 176.903 176.600 -0.003 0.000 1.045 10 K CA 1.704 57.989 56.287 -0.003 0.000 0.930 10 K CB -0.105 32.394 32.500 -0.002 0.000 0.726 10 K HN 0.132 8.380 8.250 -0.002 0.000 0.462 11 R N -0.870 119.629 120.500 -0.001 0.000 2.512 11 R HA 0.145 4.485 4.340 -0.001 0.000 0.291 11 R C -1.327 174.975 176.300 0.004 0.000 1.097 11 R CA -0.264 55.836 56.100 0.001 0.000 0.940 11 R CB 2.466 32.767 30.300 0.001 0.000 1.198 11 R HN -0.698 7.759 8.270 -0.000 -0.188 0.429 12 G N 1.863 110.667 108.800 0.007 0.000 2.620 12 G HA2 0.263 4.230 3.960 0.011 0.000 0.301 12 G HA3 0.263 4.231 3.960 0.013 0.000 0.301 12 G C -1.622 173.292 174.900 0.023 0.000 1.347 12 G CA -0.171 44.937 45.100 0.013 0.000 0.971 12 G HN 0.029 8.322 8.290 0.005 0.000 0.488 13 V N -0.228 119.702 119.914 0.027 0.000 2.851 13 V HA 0.221 4.374 4.120 0.055 0.000 0.307 13 V C -0.829 175.287 176.094 0.036 0.000 1.129 13 V CA -0.130 62.194 62.300 0.039 0.000 0.932 13 V CB 2.350 34.192 31.823 0.031 0.000 1.024 13 V HN 0.046 8.248 8.190 0.020 0.000 0.426 14 L N 5.635 126.890 121.223 0.052 0.000 2.334 14 L HA 0.562 4.900 4.340 -0.003 0.000 0.272 14 L C -1.606 175.270 176.870 0.009 0.000 1.020 14 L CA -2.690 52.158 54.840 0.013 0.000 0.812 14 L CB 0.794 42.840 42.059 -0.021 0.000 1.264 14 L HN 0.077 8.359 8.230 0.087 0.000 0.439 15 P HA 0.154 4.588 4.420 0.023 0.000 0.272 15 P C -0.224 177.079 177.300 0.006 0.000 1.230 15 P CA -1.010 62.096 63.100 0.011 0.000 0.788 15 P CB 0.997 32.712 31.700 0.026 0.000 0.949 16 K N 0.757 121.179 120.400 0.037 0.000 2.103 16 K HA -0.339 4.005 4.320 0.039 0.000 0.207 16 K C 2.082 178.708 176.600 0.043 0.000 1.048 16 K CA 2.830 59.143 56.287 0.043 0.000 0.930 16 K CB -0.863 31.671 32.500 0.056 0.000 0.716 16 K HN 0.480 8.756 8.250 0.042 0.000 0.444 17 H N -1.222 117.822 119.070 -0.044 0.000 2.352 17 H HA -0.257 4.275 4.556 -0.040 0.000 0.299 17 H C 1.345 176.609 175.328 -0.106 0.000 1.097 17 H CA 3.292 59.306 56.048 -0.057 0.000 1.311 17 H CB -0.552 29.180 29.762 -0.050 0.000 1.377 17 H HN 0.158 8.510 8.280 0.146 0.016 0.504 18 A N -2.289 120.344 122.820 -0.311 0.000 1.872 18 A HA -0.302 3.652 4.320 -0.611 0.000 0.214 18 A C 1.574 178.840 177.584 -0.530 0.000 1.187 18 A CA 3.136 54.890 52.037 -0.471 0.000 0.614 18 A CB -0.479 18.301 19.000 -0.368 0.000 0.826 18 A HN -0.491 7.482 8.150 -0.133 0.097 0.442 19 T N -2.682 111.639 114.554 -0.389 0.000 2.881 19 T HA -0.440 3.395 4.350 -0.859 0.000 0.270 19 T C 2.267 176.829 174.700 -0.230 0.000 1.068 19 T CA 4.123 65.993 62.100 -0.382 0.000 1.131 19 T CB -0.371 68.495 68.868 -0.004 0.000 0.871 19 T HN -0.224 7.872 8.240 -0.239 0.000 0.479 20 N N 2.609 121.227 118.700 -0.137 0.000 2.028 20 N HA -0.231 4.544 4.740 0.059 0.000 0.194 20 N C 2.120 177.605 175.510 -0.042 0.000 1.050 20 N CA 3.457 56.494 53.050 -0.022 0.000 0.848 20 N CB -0.347 38.157 38.487 0.029 0.000 1.038 20 N HN -0.152 8.005 8.380 -0.150 0.133 0.423 21 V N 0.783 120.612 119.914 -0.141 0.000 2.231 21 V HA -0.498 3.626 4.120 0.006 0.000 0.248 21 V C 2.021 178.085 176.094 -0.049 0.000 1.054 21 V CA 3.901 66.144 62.300 -0.095 0.000 1.015 21 V CB -0.739 30.968 31.823 -0.193 0.000 0.638 21 V HN -0.725 7.329 8.190 -0.227 0.000 0.444 22 M N -2.254 117.163 119.600 -0.305 0.000 2.073 22 M HA -0.563 3.949 4.480 0.052 0.000 0.258 22 M C 2.181 178.550 176.300 0.115 0.000 1.070 22 M CA 4.306 59.414 55.300 -0.320 0.000 1.103 22 M CB -0.688 30.987 32.600 -1.540 0.000 1.321 22 M HN -0.679 7.312 8.290 -0.497 0.000 0.405 23 R N -1.244 119.254 120.500 -0.004 0.000 2.103 23 R HA -0.450 3.963 4.340 0.122 0.000 0.234 23 R C 2.332 178.747 176.300 0.192 0.000 1.132 23 R CA 3.603 59.786 56.100 0.140 0.000 0.925 23 R CB -0.420 30.049 30.300 0.283 0.000 0.842 23 R HN -0.001 8.031 8.270 -0.217 0.108 0.430 24 S N -0.796 115.105 115.700 0.335 0.000 2.368 24 S HA -0.389 4.396 4.470 0.525 0.000 0.226 24 S C 1.943 176.728 174.600 0.308 0.000 1.044 24 S CA 3.608 62.030 58.200 0.370 0.000 1.062 24 S CB -0.251 63.092 63.200 0.237 0.000 0.931 24 S HN -0.163 8.297 8.310 0.250 0.000 0.440 25 W N 2.896 124.283 121.300 0.145 0.000 2.332 25 W HA -0.366 4.360 4.660 0.110 0.000 0.321 25 W C 1.890 178.508 176.519 0.166 0.000 1.219 25 W CA 4.194 61.643 57.345 0.173 0.000 1.277 25 W CB -0.186 29.428 29.460 0.256 0.000 1.161 25 W HN -0.177 8.280 8.180 0.463 0.000 0.476 26 L N -0.945 120.506 121.223 0.380 0.000 2.021 26 L HA -0.561 3.637 4.340 -0.236 0.000 0.215 26 L C 1.912 178.649 176.870 -0.221 0.000 1.074 26 L CA 3.661 58.508 54.840 0.011 0.000 0.760 26 L CB -0.375 41.790 42.059 0.177 0.000 0.889 26 L HN 0.185 8.860 8.230 0.742 0.000 0.433 27 F N -3.905 116.051 119.950 0.010 0.000 2.134 27 F HA -0.431 4.080 4.527 -0.027 0.000 0.299 27 F C 3.193 178.873 175.800 -0.200 0.000 1.097 27 F CA 3.216 61.183 58.000 -0.055 0.000 1.264 27 F CB -0.956 38.042 39.000 -0.003 0.000 1.001 27 F HN 0.058 8.225 8.300 -0.222 -0.000 0.479 28 Q N -1.970 117.720 119.800 -0.182 0.000 2.181 28 Q HA -0.252 3.932 4.340 -0.261 0.000 0.205 28 Q C 1.349 176.919 176.000 -0.717 0.000 0.980 28 Q CA 2.595 58.099 55.803 -0.498 0.000 0.862 28 Q CB 0.017 28.314 28.738 -0.735 0.000 0.905 28 Q HN -0.174 7.947 8.270 -0.114 0.081 0.429 29 H N -4.430 114.405 119.070 -0.393 0.000 2.492 29 H HA 0.296 4.706 4.556 -0.243 0.000 0.264 29 H C -0.203 174.960 175.328 -0.276 0.000 1.150 29 H CA -2.055 53.749 56.048 -0.406 0.000 0.962 29 H CB -0.189 29.126 29.762 -0.745 0.000 1.766 29 H HN -0.291 7.427 8.280 -0.720 0.130 0.589 30 I N 1.057 121.572 120.570 -0.092 0.000 2.181 30 I HA -0.518 3.694 4.170 -0.029 -0.059 0.247 30 I C 0.994 177.127 176.117 0.026 0.000 1.081 30 I CA 2.710 64.005 61.300 -0.009 0.000 1.340 30 I CB 0.193 38.231 38.000 0.065 0.000 1.036 30 I HN -0.670 7.312 8.210 -0.106 0.164 0.417 31 G N -2.571 106.251 108.800 0.037 0.000 2.446 31 G HA2 -0.309 3.686 3.960 0.059 0.000 0.217 31 G HA3 -0.309 3.685 3.960 0.058 0.000 0.217 31 G C -0.199 174.784 174.900 0.138 0.000 1.168 31 G CA 1.174 46.315 45.100 0.068 0.000 0.771 31 G HN 0.105 8.398 8.290 0.017 0.006 0.551 32 H N 0.324 119.401 119.070 0.012 0.000 2.569 32 H HA 0.409 5.025 4.556 0.101 0.000 0.247 32 H C -2.352 173.052 175.328 0.127 0.000 1.346 32 H CA -3.113 52.968 56.048 0.054 0.000 1.502 32 H CB 1.682 31.414 29.762 -0.049 0.000 1.512 32 H HN -0.397 7.875 8.280 0.122 0.081 0.502 33 P HA -0.023 4.146 4.420 -0.418 0.000 0.252 33 P C -2.201 175.073 177.300 -0.044 0.000 1.694 33 P CA 0.069 63.103 63.100 -0.109 0.000 1.163 33 P CB -1.454 30.241 31.700 -0.009 0.000 1.934 34 Y N 1.828 121.931 120.300 -0.329 0.000 2.333 34 Y HA 0.178 4.662 4.550 -0.109 0.000 0.324 34 Y C -2.036 173.902 175.900 0.063 0.000 1.033 34 Y CA -2.798 55.170 58.100 -0.220 0.000 1.224 34 Y CB 2.008 40.108 38.460 -0.600 0.000 1.120 34 Y HN -0.464 7.625 8.280 -0.273 0.028 0.457 35 P HA 0.099 4.255 4.420 -0.440 0.000 0.271 35 P C -1.332 175.884 177.300 -0.141 0.000 1.216 35 P CA -0.526 62.312 63.100 -0.437 0.000 0.771 35 P CB 1.372 32.540 31.700 -0.885 0.000 0.864 36 T N -1.807 112.693 114.554 -0.089 0.000 2.909 36 T HA 0.033 4.387 4.350 0.006 0.000 0.289 36 T C 1.491 176.159 174.700 -0.053 0.000 1.005 36 T CA -2.046 60.037 62.100 -0.028 0.000 1.084 36 T CB 1.540 70.414 68.868 0.009 0.000 0.975 36 T HN -0.180 7.997 8.240 -0.104 0.000 0.509 37 E N 3.812 123.998 120.200 -0.023 0.000 2.233 37 E HA -0.534 3.799 4.350 -0.029 0.000 0.210 37 E C 1.500 178.079 176.600 -0.035 0.000 1.046 37 E CA 4.182 60.567 56.400 -0.024 0.000 0.844 37 E CB -0.197 29.499 29.700 -0.007 0.000 0.741 37 E HN 0.625 8.983 8.360 -0.003 0.000 0.465 38 D N -2.553 117.829 120.400 -0.029 0.000 2.110 38 D HA -0.157 4.469 4.640 -0.024 0.000 0.202 38 D C 2.037 178.304 176.300 -0.056 0.000 0.975 38 D CA 3.090 57.073 54.000 -0.028 0.000 0.839 38 D CB 0.045 40.840 40.800 -0.007 0.000 0.996 38 D HN -0.549 7.783 8.370 -0.019 0.026 0.464 39 E N -0.586 119.563 120.200 -0.085 0.000 2.108 39 E HA -0.460 3.821 4.350 -0.115 0.000 0.203 39 E C 2.596 179.088 176.600 -0.180 0.000 1.022 39 E CA 3.263 59.563 56.400 -0.167 0.000 0.823 39 E CB -0.247 29.254 29.700 -0.332 0.000 0.744 39 E HN -0.463 7.801 8.360 -0.064 0.057 0.456 40 K N -3.124 117.183 120.400 -0.156 0.000 2.147 40 K HA -0.261 3.995 4.320 -0.108 0.000 0.205 40 K C 2.791 179.343 176.600 -0.080 0.000 1.049 40 K CA 2.828 59.050 56.287 -0.108 0.000 0.936 40 K CB -0.355 32.099 32.500 -0.077 0.000 0.722 40 K HN -0.191 7.965 8.250 -0.151 0.003 0.446 41 K N -0.370 119.991 120.400 -0.066 0.000 2.021 41 K HA -0.302 3.991 4.320 -0.045 0.000 0.205 41 K C 2.395 178.966 176.600 -0.049 0.000 1.047 41 K CA 3.390 59.648 56.287 -0.048 0.000 0.943 41 K CB -0.051 32.429 32.500 -0.033 0.000 0.725 41 K HN -0.047 8.025 8.250 -0.067 0.138 0.439 42 Q N -1.212 118.559 119.800 -0.048 0.000 1.993 42 Q HA -0.275 4.049 4.340 -0.027 0.000 0.202 42 Q C 2.574 178.540 176.000 -0.057 0.000 0.984 42 Q CA 2.651 58.431 55.803 -0.038 0.000 0.837 42 Q CB -0.117 28.607 28.738 -0.023 0.000 0.902 42 Q HN 0.105 8.239 8.270 -0.049 0.106 0.423 43 I N -0.475 120.043 120.570 -0.086 0.000 2.087 43 I HA -0.588 3.520 4.170 -0.104 0.000 0.240 43 I C 1.389 177.427 176.117 -0.131 0.000 1.054 43 I CA 3.566 64.795 61.300 -0.119 0.000 1.311 43 I CB -0.627 37.278 38.000 -0.158 0.000 1.024 43 I HN 0.362 8.414 8.210 -0.095 0.102 0.402 44 A N -1.380 121.369 122.820 -0.118 0.000 1.985 44 A HA -0.413 3.847 4.320 -0.139 -0.023 0.223 44 A C 1.982 179.512 177.584 -0.090 0.000 1.189 44 A CA 2.985 54.957 52.037 -0.109 0.000 0.658 44 A CB -0.946 18.007 19.000 -0.079 0.000 0.820 44 A HN -0.414 7.671 8.150 -0.108 0.000 0.464 45 A N -2.110 120.670 122.820 -0.066 0.000 1.840 45 A HA -0.317 3.983 4.320 -0.034 0.000 0.214 45 A C 1.906 179.470 177.584 -0.033 0.000 1.198 45 A CA 2.100 54.113 52.037 -0.040 0.000 0.608 45 A CB -0.506 18.480 19.000 -0.023 0.000 0.839 45 A HN -0.506 7.481 8.150 -0.064 0.125 0.443 46 Q N -3.053 116.721 119.800 -0.044 0.000 2.152 46 Q HA -0.296 4.071 4.340 0.046 0.000 0.206 46 Q C 2.636 178.563 176.000 -0.122 0.000 0.985 46 Q CA 2.693 58.479 55.803 -0.028 0.000 0.863 46 Q CB 0.426 29.136 28.738 -0.047 0.000 0.904 46 Q HN -0.391 7.849 8.270 -0.051 0.000 0.422 47 T N -8.212 106.206 114.554 -0.227 0.000 3.044 47 T HA -0.061 3.909 4.350 -0.633 0.000 0.250 47 T C 0.021 174.617 174.700 -0.174 0.000 1.081 47 T CA 0.566 62.453 62.100 -0.355 0.000 1.040 47 T CB 0.728 69.359 68.868 -0.396 0.000 0.962 47 T HN 0.287 8.401 8.240 -0.183 0.016 0.506 48 N N -0.646 117.996 118.700 -0.097 0.000 2.776 48 N HA -0.316 4.412 4.740 -0.040 -0.012 0.250 48 N C -1.332 174.134 175.510 -0.073 0.000 1.112 48 N CA 1.221 54.240 53.050 -0.053 0.000 0.733 48 N CB -1.169 37.312 38.487 -0.009 0.000 1.097 48 N HN -0.081 7.984 8.380 -0.094 0.259 0.558 49 L N -4.285 116.874 121.223 -0.108 0.000 2.332 49 L HA 0.321 4.715 4.340 -0.084 -0.105 0.269 49 L C 0.066 176.887 176.870 -0.082 0.000 1.016 49 L CA -1.705 53.072 54.840 -0.106 0.000 0.809 49 L CB 2.241 44.204 42.059 -0.161 0.000 1.280 49 L HN -0.142 7.896 8.230 -0.130 0.114 0.447 50 T N -2.042 112.474 114.554 -0.064 0.000 2.882 50 T HA 0.124 4.447 4.350 -0.045 0.000 0.287 50 T C 1.397 176.069 174.700 -0.047 0.000 0.992 50 T CA -1.786 60.285 62.100 -0.047 0.000 1.076 50 T CB 1.608 70.457 68.868 -0.033 0.000 0.961 50 T HN 0.176 8.696 8.240 -0.062 -0.317 0.490 51 L N 2.174 123.374 121.223 -0.039 0.000 2.151 51 L HA -0.380 3.936 4.340 -0.040 0.000 0.219 51 L C 2.373 179.230 176.870 -0.020 0.000 1.083 51 L CA 3.821 58.642 54.840 -0.032 0.000 0.782 51 L CB -0.902 41.143 42.059 -0.024 0.000 0.891 51 L HN 0.689 8.897 8.230 -0.036 0.000 0.439 52 L N -2.445 118.767 121.223 -0.018 0.000 2.005 52 L HA -0.374 3.965 4.340 -0.002 0.000 0.207 52 L C 1.950 178.817 176.870 -0.006 0.000 1.072 52 L CA 3.267 58.102 54.840 -0.008 0.000 0.744 52 L CB -0.424 41.630 42.059 -0.008 0.000 0.895 52 L HN -0.155 8.031 8.230 -0.021 0.031 0.433 53 Q N -1.080 118.706 119.800 -0.022 0.000 1.975 53 Q HA -0.402 3.937 4.340 -0.002 0.000 0.205 53 Q C 2.531 178.508 176.000 -0.038 0.000 0.990 53 Q CA 3.337 59.124 55.803 -0.027 0.000 0.845 53 Q CB -0.324 28.380 28.738 -0.056 0.000 0.913 53 Q HN -0.075 8.100 8.270 -0.030 0.077 0.420 54 V N -1.532 118.324 119.914 -0.097 0.000 2.363 54 V HA -0.426 3.481 4.120 -0.355 0.000 0.254 54 V C 2.338 178.435 176.094 0.004 0.000 1.074 54 V CA 3.387 65.588 62.300 -0.164 0.000 1.069 54 V CB -1.063 30.689 31.823 -0.118 0.000 0.659 54 V HN -0.415 7.718 8.190 -0.096 0.000 0.455 55 N N -0.134 118.610 118.700 0.074 0.000 2.092 55 N HA -0.245 4.644 4.740 0.247 0.000 0.189 55 N C 2.143 177.729 175.510 0.126 0.000 1.040 55 N CA 3.165 56.297 53.050 0.136 0.000 0.845 55 N CB -0.335 38.187 38.487 0.057 0.000 1.017 55 N HN -0.622 7.668 8.380 0.024 0.104 0.426 56 N N 1.270 120.011 118.700 0.068 0.000 2.037 56 N HA -0.404 4.353 4.740 0.028 0.000 0.196 56 N C 1.929 177.474 175.510 0.058 0.000 1.034 56 N CA 3.894 56.972 53.050 0.047 0.000 0.861 56 N CB -0.076 38.428 38.487 0.030 0.000 1.039 56 N HN 0.124 8.532 8.380 0.046 0.000 0.427 57 W N 0.709 121.926 121.300 -0.137 0.000 2.318 57 W HA -0.421 4.155 4.660 -0.139 0.000 0.313 57 W C 2.114 178.540 176.519 -0.154 0.000 1.221 57 W CA 4.471 61.696 57.345 -0.200 0.000 1.266 57 W CB -0.017 29.231 29.460 -0.352 0.000 1.150 57 W HN 0.307 8.585 8.180 0.164 0.000 0.496 58 F N -2.030 118.099 119.950 0.297 0.000 2.051 58 F HA -0.493 4.168 4.527 0.224 0.000 0.296 58 F C 2.204 177.958 175.800 -0.077 0.000 1.122 58 F CA 3.586 61.677 58.000 0.151 0.000 1.201 58 F CB -0.478 38.594 39.000 0.121 0.000 0.978 58 F HN -0.718 7.720 8.300 0.231 0.000 0.472 59 I N -1.500 119.147 120.570 0.129 0.000 2.145 59 I HA -0.748 3.406 4.170 -0.027 0.000 0.244 59 I C 2.104 178.183 176.117 -0.063 0.000 1.075 59 I CA 4.632 65.932 61.300 -0.000 0.000 1.332 59 I CB -0.526 37.469 38.000 -0.008 0.000 1.033 59 I HN 0.592 8.913 8.210 0.185 0.000 0.410 60 N N -1.170 117.458 118.700 -0.119 0.000 2.171 60 N HA -0.241 4.424 4.740 -0.126 0.000 0.184 60 N C 1.936 177.293 175.510 -0.256 0.000 1.021 60 N CA 2.808 55.749 53.050 -0.182 0.000 0.854 60 N CB 0.012 38.365 38.487 -0.223 0.000 0.994 60 N HN -0.240 8.075 8.380 -0.106 0.002 0.426 61 A N 0.259 122.833 122.820 -0.410 0.000 1.841 61 A HA -0.308 3.718 4.320 -0.489 0.000 0.216 61 A C 1.873 179.341 177.584 -0.194 0.000 1.199 61 A CA 3.287 55.046 52.037 -0.464 0.000 0.621 61 A CB -0.672 17.834 19.000 -0.823 0.000 0.835 61 A HN 0.358 8.054 8.150 -0.463 0.176 0.445 62 R N -2.315 118.137 120.500 -0.079 0.000 2.153 62 R HA -0.456 3.880 4.340 -0.007 0.000 0.252 62 R C 2.300 178.579 176.300 -0.036 0.000 1.158 62 R CA 3.163 59.248 56.100 -0.025 0.000 0.975 62 R CB -0.862 29.429 30.300 -0.016 0.000 0.871 62 R HN 0.370 8.519 8.270 -0.033 0.101 0.450 63 R N -1.625 118.839 120.500 -0.060 0.000 2.081 63 R HA -0.332 3.994 4.340 -0.023 0.000 0.235 63 R C 2.214 178.488 176.300 -0.044 0.000 1.131 63 R CA 3.683 59.755 56.100 -0.045 0.000 0.960 63 R CB -0.281 29.985 30.300 -0.056 0.000 0.856 63 R HN -0.581 7.533 8.270 -0.082 0.107 0.436 64 R N -1.311 119.146 120.500 -0.072 0.000 2.070 64 R HA -0.308 4.004 4.340 -0.047 0.000 0.233 64 R C 2.649 178.933 176.300 -0.026 0.000 1.137 64 R CA 3.362 59.427 56.100 -0.058 0.000 0.945 64 R CB -0.251 29.995 30.300 -0.090 0.000 0.845 64 R HN -0.062 8.047 8.270 -0.107 0.096 0.430 65 I N -3.073 117.483 120.570 -0.023 0.000 2.394 65 I HA -0.346 3.838 4.170 0.022 0.000 0.251 65 I C 1.161 177.289 176.117 0.019 0.000 1.136 65 I CA 2.801 64.106 61.300 0.010 0.000 1.425 65 I CB -0.281 37.730 38.000 0.018 0.000 1.079 65 I HN -0.672 7.509 8.210 -0.048 0.000 0.425 66 L N -1.614 119.617 121.223 0.013 0.000 1.994 66 L HA -0.460 3.903 4.340 0.037 0.000 0.208 66 L C 2.231 179.113 176.870 0.020 0.000 1.071 66 L CA 2.511 57.367 54.840 0.025 0.000 0.745 66 L CB -0.179 41.896 42.059 0.027 0.000 0.892 66 L HN -0.006 8.024 8.230 -0.000 0.200 0.431 67 Q N -3.586 116.219 119.800 0.009 0.000 2.046 67 Q HA -0.203 4.143 4.340 0.011 0.000 0.200 67 Q C 1.492 177.498 176.000 0.010 0.000 0.975 67 Q CA 1.837 57.645 55.803 0.008 0.000 0.836 67 Q CB 0.521 29.258 28.738 -0.000 0.000 0.896 67 Q HN -0.413 7.858 8.270 0.002 0.000 0.428 68 S N -1.693 114.013 115.700 0.010 0.000 3.517 68 S HA -0.164 4.313 4.470 0.013 0.000 0.284 68 S C -0.379 174.234 174.600 0.022 0.000 1.260 68 S CA 0.627 58.836 58.200 0.015 0.000 0.975 68 S CB -1.682 61.528 63.200 0.016 0.000 1.540 68 S HN -0.406 7.908 8.310 0.006 0.000 0.506 69 G N 5.779 114.591 108.800 0.020 0.000 4.302 69 G HA2 0.091 4.066 3.960 0.024 0.000 0.137 69 G HA3 0.091 4.068 3.960 0.027 0.000 0.137 69 G C -2.196 172.715 174.900 0.019 0.000 1.147 69 G CA 1.211 46.325 45.100 0.023 0.000 1.041 69 G HN -0.151 8.121 8.290 0.017 0.028 0.344 70 P HA -0.001 4.428 4.420 0.014 0.000 0.223 70 P C -0.445 176.862 177.300 0.012 0.000 1.151 70 P CA 0.493 63.602 63.100 0.015 0.000 0.787 70 P CB 0.278 31.988 31.700 0.016 0.000 0.788 71 S N 1.251 116.958 115.700 0.012 0.000 2.452 71 S HA 0.035 4.510 4.470 0.008 0.000 0.284 71 S C 0.123 174.728 174.600 0.009 0.000 1.171 71 S CA -0.273 57.933 58.200 0.009 0.000 1.064 71 S CB 0.683 63.888 63.200 0.008 0.000 0.967 71 S HN -0.499 7.777 8.310 0.013 0.042 0.484 72 S N 6.895 122.599 115.700 0.007 0.000 3.530 72 S HA 0.026 4.500 4.470 0.008 0.000 0.279 72 S C 0.866 175.470 174.600 0.006 0.000 1.280 72 S CA -0.383 57.821 58.200 0.007 0.000 0.946 72 S CB -0.249 62.955 63.200 0.006 0.000 1.501 72 S HN 0.455 8.769 8.310 0.007 0.000 0.498 73 G N 0.000 108.804 108.800 0.007 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 73 G CA 0.000 45.103 45.100 0.006 0.000 0.502 73 G HN 0.000 8.270 8.290 0.008 0.024 0.925