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 2kpu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSQTLDRDPT LTLSLIAKNT PANSMIMTKL PSVRVKTEGY NPSINVNELF DATA SEQUENCE AYVDLSGSEP GEHDYEVKVE PIPNIKIVEI SPRVVTLQLE HHHHHH 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 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 1 S C 0.000 174.598 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 S N 1.919 117.616 115.700 -0.005 0.000 2.578 2 S HA 0.305 4.772 4.470 -0.005 0.000 0.301 2 S C -0.095 174.499 174.600 -0.010 0.000 1.091 2 S CA -0.605 57.591 58.200 -0.006 0.000 1.032 2 S CB 1.543 64.740 63.200 -0.005 0.000 1.064 2 S HN -0.306 8.001 8.310 -0.005 0.000 0.508 3 Q N 0.316 120.110 119.800 -0.010 0.000 2.046 3 Q HA -0.147 4.185 4.340 -0.013 0.000 0.200 3 Q C 0.168 176.157 176.000 -0.017 0.000 0.975 3 Q CA 1.589 57.384 55.803 -0.013 0.000 0.836 3 Q CB 0.274 29.005 28.738 -0.011 0.000 0.896 3 Q HN 0.358 8.623 8.270 -0.008 0.000 0.428 4 T N 1.944 116.489 114.554 -0.015 0.000 2.770 4 T HA 0.106 4.441 4.350 -0.025 0.000 0.297 4 T C -1.166 173.524 174.700 -0.017 0.000 0.997 4 T CA -0.643 61.445 62.100 -0.019 0.000 0.949 4 T CB 0.316 69.174 68.868 -0.016 0.000 0.941 4 T HN -0.324 7.908 8.240 -0.012 0.000 0.457 5 L N 5.391 126.601 121.223 -0.023 0.000 2.467 5 L HA -0.067 4.268 4.340 -0.009 0.000 0.270 5 L C 1.133 177.997 176.870 -0.010 0.000 1.205 5 L CA 0.266 55.096 54.840 -0.016 0.000 0.828 5 L CB 0.163 42.208 42.059 -0.024 0.000 1.101 5 L HN 0.450 8.661 8.230 -0.032 0.000 0.479 6 D N 0.952 121.354 120.400 0.003 0.000 2.219 6 D HA -0.225 4.418 4.640 0.005 0.000 0.205 6 D C 0.535 176.847 176.300 0.019 0.000 0.970 6 D CA 1.459 55.465 54.000 0.010 0.000 0.851 6 D CB 0.281 41.090 40.800 0.015 0.000 0.943 6 D HN 0.423 8.796 8.370 0.005 0.000 0.488 7 R N -3.678 116.839 120.500 0.028 0.000 3.651 7 R HA -0.223 4.162 4.340 0.074 0.000 0.292 7 R C -2.290 174.072 176.300 0.103 0.000 1.161 7 R CA 0.300 56.435 56.100 0.058 0.000 0.787 7 R CB -0.136 30.170 30.300 0.010 0.000 1.249 7 R HN 0.114 8.379 8.270 0.023 0.019 0.476 8 D N -3.542 116.906 120.400 0.079 0.000 2.479 8 D HA 0.645 5.451 4.640 0.067 -0.126 0.247 8 D C -1.451 174.882 176.300 0.056 0.000 1.119 8 D CA -3.225 50.812 54.000 0.062 0.000 0.922 8 D CB -0.151 40.670 40.800 0.035 0.000 1.014 8 D HN -0.291 8.098 8.370 0.064 0.019 0.510 9 P HA 0.060 4.500 4.420 0.032 0.000 0.274 9 P C -1.036 176.259 177.300 -0.009 0.000 1.231 9 P CA -0.297 62.813 63.100 0.016 0.000 0.790 9 P CB 0.811 32.479 31.700 -0.054 0.000 0.951 10 T N 2.792 117.336 114.554 -0.016 0.000 2.770 10 T HA 0.503 5.025 4.350 -0.016 -0.182 0.297 10 T C -0.668 174.011 174.700 -0.034 0.000 0.997 10 T CA -0.595 61.494 62.100 -0.019 0.000 0.949 10 T CB 0.991 69.853 68.868 -0.009 0.000 0.941 10 T HN -0.045 8.187 8.240 -0.013 0.000 0.457 11 L N 8.094 129.293 121.223 -0.039 0.000 2.276 11 L HA 0.210 4.514 4.340 -0.061 0.000 0.286 11 L C -0.904 175.945 176.870 -0.035 0.000 1.061 11 L CA -0.610 54.200 54.840 -0.050 0.000 0.807 11 L CB 1.023 43.047 42.059 -0.059 0.000 1.177 11 L HN 0.917 9.127 8.230 -0.033 0.000 0.429 12 T N 6.976 121.509 114.554 -0.034 0.000 2.832 12 T HA 0.513 5.075 4.350 -0.011 -0.219 0.313 12 T C -1.005 173.686 174.700 -0.015 0.000 1.035 12 T CA -0.591 61.498 62.100 -0.018 0.000 0.950 12 T CB -0.145 68.716 68.868 -0.013 0.000 0.984 12 T HN 0.269 8.482 8.240 -0.044 0.000 0.486 13 L N 7.263 128.487 121.223 0.001 0.000 2.322 13 L HA 0.298 4.635 4.340 -0.005 0.000 0.279 13 L C -0.451 176.470 176.870 0.084 0.000 1.036 13 L CA -2.498 52.358 54.840 0.026 0.000 0.807 13 L CB 0.941 43.019 42.059 0.031 0.000 1.226 13 L HN 0.516 8.747 8.230 0.003 0.000 0.433 14 S N 1.091 116.888 115.700 0.161 0.000 2.565 14 S HA 0.003 4.536 4.470 0.105 0.000 0.276 14 S C -1.086 173.622 174.600 0.179 0.000 1.326 14 S CA 0.254 58.558 58.200 0.174 0.000 1.045 14 S CB 0.497 63.833 63.200 0.227 0.000 0.918 14 S HN 0.700 9.120 8.310 0.183 0.000 0.505 15 L N 5.790 127.068 121.223 0.092 0.000 2.290 15 L HA 0.805 5.451 4.340 0.084 -0.255 0.284 15 L C -0.593 176.288 176.870 0.019 0.000 1.078 15 L CA -0.825 54.052 54.840 0.061 0.000 0.815 15 L CB 1.621 43.700 42.059 0.033 0.000 1.162 15 L HN -0.165 8.106 8.230 0.069 0.000 0.435 16 I N 2.047 122.621 120.570 0.006 0.000 3.170 16 I HA 0.533 4.651 4.170 -0.086 0.000 0.312 16 I C -2.205 173.895 176.117 -0.027 0.000 1.085 16 I CA -2.518 58.739 61.300 -0.072 0.000 0.999 16 I CB 4.480 42.341 38.000 -0.232 0.000 1.233 16 I HN 0.966 9.100 8.210 0.060 0.112 0.467 17 A N -0.235 122.543 122.820 -0.071 0.000 2.271 17 A HA 0.355 4.652 4.320 -0.039 0.000 0.317 17 A C -0.900 176.638 177.584 -0.077 0.000 1.245 17 A CA -1.113 50.885 52.037 -0.065 0.000 0.857 17 A CB 0.873 19.817 19.000 -0.093 0.000 1.175 17 A HN 0.208 8.294 8.150 -0.107 0.000 0.512 18 K N 4.740 125.111 120.400 -0.048 0.000 2.221 18 K HA 0.248 4.484 4.320 -0.140 0.000 0.258 18 K C -0.308 176.235 176.600 -0.094 0.000 0.944 18 K CA -0.728 55.490 56.287 -0.115 0.000 0.823 18 K CB 3.103 35.452 32.500 -0.251 0.000 1.113 18 K HN -0.165 8.088 8.250 0.006 0.000 0.431 19 N N 2.018 120.656 118.700 -0.104 0.000 2.725 19 N HA -0.367 4.328 4.740 -0.075 0.000 0.249 19 N C -1.696 173.773 175.510 -0.068 0.000 1.103 19 N CA 0.796 53.800 53.050 -0.077 0.000 0.707 19 N CB -0.562 37.887 38.487 -0.062 0.000 1.043 19 N HN 0.636 8.943 8.380 -0.121 0.000 0.553 20 T N 2.683 117.189 114.554 -0.079 0.000 2.727 20 T HA 0.231 4.530 4.350 -0.085 0.000 0.298 20 T C -1.531 173.127 174.700 -0.069 0.000 0.942 20 T CA -0.963 61.087 62.100 -0.083 0.000 0.997 20 T CB 0.491 69.299 68.868 -0.100 0.000 0.917 20 T HN -0.172 7.996 8.240 -0.086 0.020 0.487 21 P HA 0.113 4.513 4.420 -0.032 0.000 0.274 21 P C -0.479 176.795 177.300 -0.043 0.000 1.246 21 P CA -0.983 62.096 63.100 -0.035 0.000 0.795 21 P CB 0.709 32.401 31.700 -0.014 0.000 1.006 22 A N 0.309 123.111 122.820 -0.030 0.000 2.169 22 A HA -0.118 4.117 4.320 -0.140 0.000 0.212 22 A C 0.303 177.879 177.584 -0.014 0.000 1.153 22 A CA 1.601 53.589 52.037 -0.081 0.000 0.756 22 A CB -0.458 18.492 19.000 -0.083 0.000 0.813 22 A HN 0.335 8.481 8.150 -0.006 0.000 0.471 23 N N -2.680 116.078 118.700 0.098 0.000 2.188 23 N HA -0.174 4.792 4.740 0.377 0.000 0.184 23 N C -0.194 175.390 175.510 0.125 0.000 1.018 23 N CA 1.547 54.718 53.050 0.202 0.000 0.858 23 N CB 0.139 38.717 38.487 0.151 0.000 0.989 23 N HN 0.146 8.521 8.380 0.068 0.045 0.426 24 S N -1.009 114.706 115.700 0.026 0.000 2.415 24 S HA 0.188 4.647 4.470 -0.018 0.000 0.313 24 S C -0.918 173.653 174.600 -0.047 0.000 1.067 24 S CA -0.381 57.805 58.200 -0.022 0.000 1.099 24 S CB -0.156 63.010 63.200 -0.056 0.000 0.991 24 S HN -0.888 7.415 8.310 0.008 0.011 0.491 25 M N 7.570 127.153 119.600 -0.027 0.000 2.061 25 M HA 0.343 4.766 4.480 -0.094 0.000 0.346 25 M C -1.786 174.492 176.300 -0.036 0.000 1.112 25 M CA -1.010 54.259 55.300 -0.052 0.000 1.021 25 M CB 2.545 35.127 32.600 -0.030 0.000 1.530 25 M HN 0.472 8.766 8.290 0.006 0.000 0.437 26 I N 8.222 128.759 120.570 -0.054 0.000 2.421 26 I HA -0.112 4.041 4.170 -0.027 0.000 0.291 26 I C -0.010 176.093 176.117 -0.022 0.000 1.089 26 I CA 1.002 62.279 61.300 -0.039 0.000 1.354 26 I CB -0.555 37.412 38.000 -0.054 0.000 1.413 26 I HN 0.573 8.740 8.210 -0.073 0.000 0.513 27 M N 6.678 126.277 119.600 -0.002 0.000 2.453 27 M HA 0.078 4.555 4.480 -0.005 0.000 0.239 27 M C -0.433 175.871 176.300 0.007 0.000 1.151 27 M CA 0.187 55.489 55.300 0.004 0.000 0.989 27 M CB 0.750 33.360 32.600 0.017 0.000 1.548 27 M HN -0.237 8.056 8.290 0.006 0.000 0.479 28 T N 1.966 116.524 114.554 0.006 0.000 2.756 28 T HA 0.116 4.474 4.350 0.013 0.000 0.290 28 T C -0.357 174.344 174.700 0.002 0.000 0.985 28 T CA -0.580 61.527 62.100 0.011 0.000 0.955 28 T CB 0.433 69.315 68.868 0.023 0.000 0.930 28 T HN -0.318 7.837 8.240 0.002 0.086 0.451 29 K N 5.443 125.844 120.400 0.002 0.000 2.448 29 K HA -0.085 4.230 4.320 -0.007 0.000 0.278 29 K C -0.105 176.496 176.600 0.002 0.000 1.009 29 K CA -0.024 56.262 56.287 -0.001 0.000 0.995 29 K CB 0.098 32.599 32.500 0.001 0.000 0.917 29 K HN 0.189 8.442 8.250 0.005 0.000 0.481 30 L N 5.818 127.039 121.223 -0.003 0.000 2.313 30 L HA 0.128 4.471 4.340 0.004 0.000 0.282 30 L C -0.921 175.956 176.870 0.011 0.000 1.092 30 L CA -1.390 53.451 54.840 0.001 0.000 0.831 30 L CB -0.453 41.601 42.059 -0.009 0.000 1.159 30 L HN 0.318 8.543 8.230 -0.008 0.000 0.442 31 P HA 0.352 4.782 4.420 0.017 0.000 0.323 31 P C -1.756 175.560 177.300 0.027 0.000 1.309 31 P CA -0.992 62.119 63.100 0.019 0.000 0.739 31 P CB 1.269 32.979 31.700 0.017 0.000 1.454 32 S N -2.946 112.769 115.700 0.025 0.000 2.526 32 S HA 0.440 5.030 4.470 0.043 -0.094 0.293 32 S C -0.885 173.728 174.600 0.021 0.000 1.092 32 S CA -1.609 56.609 58.200 0.031 0.000 0.980 32 S CB 2.073 65.290 63.200 0.028 0.000 1.048 32 S HN -0.101 8.221 8.310 0.020 0.000 0.483 33 V N 4.461 124.388 119.914 0.022 0.000 2.532 33 V HA 0.184 4.308 4.120 0.007 0.000 0.295 33 V C -2.119 173.978 176.094 0.004 0.000 1.041 33 V CA -2.163 60.143 62.300 0.010 0.000 0.926 33 V CB 2.447 34.273 31.823 0.006 0.000 0.992 33 V HN 1.061 9.270 8.190 0.033 0.000 0.457 34 R N 7.377 127.877 120.500 -0.001 0.000 2.312 34 R HA 0.408 4.899 4.340 -0.008 -0.156 0.310 34 R C -0.850 175.445 176.300 -0.008 0.000 1.064 34 R CA -1.553 54.543 56.100 -0.005 0.000 0.983 34 R CB 0.308 30.606 30.300 -0.004 0.000 1.139 34 R HN -0.246 8.023 8.270 -0.001 0.000 0.536 35 V N 0.739 120.646 119.914 -0.012 0.000 2.407 35 V HA 0.312 4.501 4.120 -0.011 -0.076 0.278 35 V C -1.510 174.576 176.094 -0.013 0.000 1.037 35 V CA -2.159 60.133 62.300 -0.013 0.000 0.900 35 V CB 1.840 33.653 31.823 -0.017 0.000 0.983 35 V HN 0.893 9.074 8.190 -0.015 0.000 0.459 36 K N 7.337 127.732 120.400 -0.008 0.000 2.312 36 K HA 0.098 4.415 4.320 -0.005 0.000 0.287 36 K C -0.709 175.888 176.600 -0.004 0.000 1.062 36 K CA -0.045 56.239 56.287 -0.005 0.000 0.934 36 K CB 0.608 33.107 32.500 -0.001 0.000 1.027 36 K HN 0.655 8.901 8.250 -0.008 0.000 0.478 37 T N 5.730 120.282 114.554 -0.003 0.000 2.861 37 T HA 0.717 5.220 4.350 -0.001 -0.154 0.287 37 T C -1.088 173.619 174.700 0.013 0.000 1.003 37 T CA -2.053 60.046 62.100 -0.001 0.000 0.977 37 T CB 3.147 72.006 68.868 -0.014 0.000 0.996 37 T HN 0.740 8.979 8.240 -0.002 0.000 0.448 38 E N 4.286 124.495 120.200 0.015 0.000 1.924 38 E HA 0.065 4.436 4.350 0.036 0.000 0.261 38 E C -0.920 175.700 176.600 0.034 0.000 1.088 38 E CA -0.570 55.846 56.400 0.027 0.000 0.909 38 E CB 0.343 30.055 29.700 0.020 0.000 1.112 38 E HN 0.293 8.552 8.360 0.010 0.107 0.425 39 G N 2.140 110.972 108.800 0.054 0.000 2.341 39 G HA2 -0.114 3.894 3.960 0.080 0.000 0.300 39 G HA3 -0.114 3.869 3.960 0.039 0.000 0.300 39 G C -2.637 172.319 174.900 0.093 0.000 1.706 39 G CA 0.120 45.260 45.100 0.066 0.000 0.916 39 G HN -0.707 7.622 8.290 0.066 0.000 0.716 40 Y N 1.405 121.701 120.300 -0.008 0.000 2.342 40 Y HA 0.081 4.625 4.550 -0.010 0.000 0.334 40 Y C -1.880 174.014 175.900 -0.010 0.000 1.067 40 Y CA 0.009 58.104 58.100 -0.009 0.000 1.128 40 Y CB 1.916 40.371 38.460 -0.007 0.000 1.200 40 Y HN 0.155 8.553 8.280 0.196 0.000 0.464 41 N N 4.953 123.438 118.700 -0.357 0.000 2.577 41 N HA 0.273 4.981 4.740 -0.053 0.000 0.275 41 N C -1.666 173.695 175.510 -0.248 0.000 1.091 41 N CA -2.540 50.394 53.050 -0.193 0.000 0.843 41 N CB 0.546 38.944 38.487 -0.149 0.000 1.295 41 N HN -0.055 7.849 8.380 -0.794 0.000 0.530 42 P HA 0.188 4.566 4.420 -0.069 0.000 0.245 42 P C -1.085 176.200 177.300 -0.026 0.000 1.203 42 P CA 0.564 63.652 63.100 -0.021 0.000 0.792 42 P CB 0.640 32.405 31.700 0.109 0.000 0.997 43 S N -1.692 113.989 115.700 -0.031 0.000 2.691 43 S HA 0.045 4.501 4.470 -0.023 0.000 0.241 43 S C 0.036 174.608 174.600 -0.047 0.000 1.077 43 S CA -0.069 58.114 58.200 -0.028 0.000 0.900 43 S CB 0.609 63.802 63.200 -0.011 0.000 0.805 43 S HN -0.268 7.964 8.310 -0.034 0.057 0.529 44 I N 3.306 123.840 120.570 -0.059 0.000 2.775 44 I HA -0.284 4.006 4.170 -0.061 -0.156 0.290 44 I C -0.969 175.093 176.117 -0.092 0.000 1.203 44 I CA 0.808 62.065 61.300 -0.071 0.000 1.433 44 I CB 0.359 38.316 38.000 -0.073 0.000 1.354 44 I HN -0.576 7.601 8.210 -0.055 0.000 0.579 45 N N 6.593 125.233 118.700 -0.100 0.000 2.456 45 N HA 0.197 4.875 4.740 -0.105 0.000 0.296 45 N C 0.604 176.019 175.510 -0.159 0.000 1.102 45 N CA -1.036 51.944 53.050 -0.117 0.000 0.924 45 N CB 1.845 40.267 38.487 -0.110 0.000 1.186 45 N HN -0.324 8.271 8.380 -0.095 -0.271 0.492 46 V N -0.624 119.197 119.914 -0.155 0.000 3.461 46 V HA -0.250 3.760 4.120 -0.183 0.000 0.267 46 V C 0.028 175.950 176.094 -0.287 0.000 1.186 46 V CA 2.182 64.374 62.300 -0.180 0.000 1.154 46 V CB -0.090 31.663 31.823 -0.118 0.000 0.802 46 V HN 0.484 8.598 8.190 -0.126 0.000 0.474 47 N N -0.204 118.320 118.700 -0.294 0.000 2.392 47 N HA -0.183 4.230 4.740 -0.545 0.000 0.177 47 N C 0.749 175.865 175.510 -0.657 0.000 1.066 47 N CA 1.478 54.272 53.050 -0.428 0.000 0.895 47 N CB 0.305 38.699 38.487 -0.154 0.000 0.988 47 N HN 0.041 8.249 8.380 -0.203 0.050 0.457 48 E N -1.326 118.629 120.200 -0.408 0.000 2.170 48 E HA -0.134 4.073 4.350 -0.238 0.000 0.191 48 E C -0.339 176.049 176.600 -0.352 0.000 0.981 48 E CA 0.992 57.213 56.400 -0.298 0.000 0.830 48 E CB 0.545 30.153 29.700 -0.152 0.000 0.775 48 E HN -0.100 7.901 8.360 -0.300 0.179 0.470 49 L N -0.101 120.888 121.223 -0.390 0.000 2.312 49 L HA 0.001 4.259 4.340 -0.137 0.000 0.281 49 L C -1.494 175.124 176.870 -0.419 0.000 1.070 49 L CA -0.197 54.483 54.840 -0.266 0.000 0.805 49 L CB 0.821 42.791 42.059 -0.148 0.000 1.174 49 L HN -0.659 7.350 8.230 -0.368 0.000 0.434 50 F N -0.112 119.871 119.950 0.055 0.000 2.588 50 F HA 0.243 4.796 4.527 0.044 0.000 0.314 50 F C -1.661 174.196 175.800 0.095 0.000 1.069 50 F CA -1.687 56.357 58.000 0.072 0.000 0.931 50 F CB 5.013 44.066 39.000 0.089 0.000 1.260 50 F HN -0.501 7.999 8.300 0.136 -0.119 0.465 51 A N 0.554 123.558 122.820 0.308 0.000 2.303 51 A HA 0.659 5.147 4.320 0.028 -0.152 0.320 51 A C -2.165 175.497 177.584 0.129 0.000 1.192 51 A CA -1.953 50.153 52.037 0.115 0.000 0.821 51 A CB 1.966 20.991 19.000 0.040 0.000 1.188 51 A HN 0.359 8.730 8.150 0.369 0.000 0.492 52 Y N 0.004 120.332 120.300 0.047 0.000 2.562 52 Y HA 0.998 5.740 4.550 -0.021 -0.205 0.343 52 Y C -1.721 174.177 175.900 -0.002 0.000 1.025 52 Y CA -3.579 54.522 58.100 0.001 0.000 1.082 52 Y CB 3.090 41.541 38.460 -0.014 0.000 1.264 52 Y HN 1.040 8.916 8.280 -0.492 0.109 0.478 53 V N -4.835 115.159 119.914 0.134 0.000 2.384 53 V HA 0.612 4.889 4.120 0.031 -0.139 0.287 53 V C -0.812 175.339 176.094 0.094 0.000 1.020 53 V CA -2.577 59.756 62.300 0.055 0.000 0.850 53 V CB 2.134 33.933 31.823 -0.041 0.000 0.987 53 V HN 0.290 8.562 8.190 0.137 0.000 0.436 54 D N 6.420 126.905 120.400 0.142 0.000 2.338 54 D HA -0.007 4.708 4.640 0.127 0.000 0.255 54 D C 0.214 176.511 176.300 -0.004 0.000 1.237 54 D CA 0.337 54.410 54.000 0.122 0.000 0.883 54 D CB 0.156 41.062 40.800 0.178 0.000 1.087 54 D HN 0.461 8.914 8.370 0.139 0.000 0.485 55 L N 4.968 126.145 121.223 -0.077 0.000 2.928 55 L HA 0.181 4.402 4.340 -0.197 0.000 0.246 55 L C -0.389 176.450 176.870 -0.052 0.000 1.239 55 L CA -0.542 54.211 54.840 -0.145 0.000 1.035 55 L CB -0.407 41.519 42.059 -0.221 0.000 1.360 55 L HN -0.317 7.882 8.230 -0.052 0.000 0.529 56 S N -0.930 114.767 115.700 -0.005 0.000 2.370 56 S HA -0.229 4.235 4.470 -0.010 0.000 0.226 56 S C 1.323 175.932 174.600 0.014 0.000 1.033 56 S CA 2.896 61.099 58.200 0.005 0.000 1.011 56 S CB 0.152 63.364 63.200 0.021 0.000 0.852 56 S HN -0.455 8.064 8.310 0.014 -0.200 0.457 57 G N 0.624 109.450 108.800 0.043 0.000 2.977 57 G HA2 0.203 4.176 3.960 0.022 0.000 0.306 57 G HA3 0.203 4.199 3.960 0.061 0.000 0.306 57 G C -1.608 173.320 174.900 0.045 0.000 0.885 57 G CA -0.889 44.237 45.100 0.044 0.000 1.649 57 G HN 0.007 8.337 8.290 0.066 0.000 0.514 58 S N 2.274 117.978 115.700 0.008 0.000 2.686 58 S HA -0.114 4.349 4.470 -0.013 0.000 0.324 58 S C 0.011 174.602 174.600 -0.014 0.000 1.172 58 S CA -0.286 57.909 58.200 -0.008 0.000 1.127 58 S CB -0.367 62.820 63.200 -0.022 0.000 1.338 58 S HN -0.294 8.017 8.310 0.000 0.000 0.547 59 E N 5.577 125.775 120.200 -0.003 0.000 2.055 59 E HA 0.318 4.620 4.350 -0.081 0.000 0.274 59 E C -2.101 174.463 176.600 -0.059 0.000 0.949 59 E CA -3.041 53.302 56.400 -0.094 0.000 0.775 59 E CB 0.175 29.671 29.700 -0.340 0.000 1.097 59 E HN -0.413 8.003 8.360 0.094 0.000 0.404 60 P HA -0.235 4.183 4.420 -0.174 -0.102 0.272 60 P C -0.598 176.649 177.300 -0.088 0.000 1.223 60 P CA -0.328 62.657 63.100 -0.192 0.000 0.784 60 P CB 0.624 32.026 31.700 -0.496 0.000 0.923 61 G N 1.306 110.069 108.800 -0.062 0.000 2.434 61 G HA2 -0.199 3.790 3.960 0.048 0.000 0.671 61 G HA3 -0.199 3.796 3.960 0.059 0.000 0.671 61 G C -2.417 172.539 174.900 0.093 0.000 1.280 61 G CA -0.814 44.309 45.100 0.039 0.000 0.975 61 G HN 0.316 8.414 8.290 -0.116 0.122 0.510 62 E N 1.165 121.422 120.200 0.095 0.000 2.003 62 E HA -0.150 4.401 4.350 0.113 -0.134 0.279 62 E C -1.360 175.309 176.600 0.116 0.000 1.132 62 E CA 0.211 56.670 56.400 0.099 0.000 0.888 62 E CB 0.056 29.793 29.700 0.061 0.000 1.056 62 E HN 0.101 8.510 8.360 0.082 0.000 0.399 63 H N 7.806 126.887 119.070 0.018 0.000 2.637 63 H HA 0.259 4.743 4.556 -0.120 0.000 0.363 63 H C -1.723 173.494 175.328 -0.185 0.000 1.131 63 H CA -0.992 54.984 56.048 -0.120 0.000 1.183 63 H CB 3.940 33.580 29.762 -0.203 0.000 1.637 63 H HN 0.748 9.071 8.280 0.241 0.102 0.531 64 D N 5.708 125.727 120.400 -0.635 0.000 2.317 64 D HA 0.063 4.770 4.640 -0.147 -0.154 0.252 64 D C -1.249 174.781 176.300 -0.451 0.000 1.174 64 D CA 1.089 54.857 54.000 -0.386 0.000 0.866 64 D CB 0.339 40.942 40.800 -0.328 0.000 1.127 64 D HN 0.188 7.966 8.370 -0.986 0.000 0.467 65 Y N 2.615 122.914 120.300 -0.001 0.000 2.524 65 Y HA 0.198 4.789 4.550 0.069 0.000 0.344 65 Y C -0.892 175.008 175.900 0.001 0.000 1.012 65 Y CA -1.035 57.089 58.100 0.041 0.000 1.068 65 Y CB 4.321 42.823 38.460 0.071 0.000 1.249 65 Y HN 0.894 9.140 8.280 0.128 0.111 0.468 66 E N 1.890 122.190 120.200 0.166 0.000 2.259 66 E HA 0.244 4.755 4.350 0.033 -0.141 0.281 66 E C -0.625 175.989 176.600 0.023 0.000 1.027 66 E CA -1.144 55.292 56.400 0.060 0.000 0.838 66 E CB 1.391 31.110 29.700 0.032 0.000 1.066 66 E HN 0.313 8.810 8.360 0.228 0.000 0.401 67 V N 8.329 128.233 119.914 -0.016 0.000 2.397 67 V HA -0.223 3.859 4.120 -0.064 0.000 0.262 67 V C -0.700 175.305 176.094 -0.149 0.000 1.047 67 V CA 0.619 62.880 62.300 -0.064 0.000 1.003 67 V CB -0.303 31.498 31.823 -0.037 0.000 1.037 67 V HN 0.187 8.373 8.190 -0.007 0.000 0.480 68 K N 9.852 130.064 120.400 -0.315 0.000 2.268 68 K HA 0.207 4.354 4.320 -0.287 0.000 0.276 68 K C -1.462 174.781 176.600 -0.595 0.000 1.080 68 K CA -1.140 54.846 56.287 -0.502 0.000 0.910 68 K CB 0.576 32.619 32.500 -0.763 0.000 1.163 68 K HN 0.682 8.730 8.250 -0.335 0.000 0.465 69 V N 6.383 126.140 119.914 -0.261 0.000 2.498 69 V HA -0.031 4.176 4.120 -0.085 -0.139 0.279 69 V C 0.336 176.412 176.094 -0.030 0.000 1.048 69 V CA -0.375 61.857 62.300 -0.113 0.000 0.967 69 V CB 0.708 32.503 31.823 -0.047 0.000 0.988 69 V HN 0.418 8.496 8.190 -0.186 0.000 0.473 70 E N 7.618 127.882 120.200 0.107 0.000 2.414 70 E HA -0.079 4.405 4.350 0.222 0.000 0.263 70 E C -1.364 175.282 176.600 0.077 0.000 1.000 70 E CA -1.316 55.186 56.400 0.169 0.000 0.914 70 E CB -0.326 29.503 29.700 0.215 0.000 0.948 70 E HN 0.033 8.483 8.360 0.149 0.000 0.444 71 P HA -0.129 4.306 4.420 0.025 0.000 0.262 71 P C -1.261 176.054 177.300 0.024 0.000 1.182 71 P CA 0.575 63.697 63.100 0.037 0.000 0.761 71 P CB 0.280 32.004 31.700 0.040 0.000 0.795 72 I N 5.243 125.819 120.570 0.010 0.000 2.315 72 I HA 0.237 4.405 4.170 -0.004 0.000 0.291 72 I C -1.263 174.854 176.117 0.000 0.000 1.006 72 I CA -3.144 58.155 61.300 -0.002 0.000 1.265 72 I CB 0.299 38.291 38.000 -0.014 0.000 1.387 72 I HN 0.245 8.460 8.210 0.008 0.000 0.475 73 P HA -0.018 4.406 4.420 0.006 0.000 0.261 73 P C -1.044 176.257 177.300 0.003 0.000 1.203 73 P CA 1.049 64.150 63.100 0.003 0.000 0.767 73 P CB -0.105 31.596 31.700 0.000 0.000 0.785 74 N N -2.212 116.493 118.700 0.007 0.000 2.800 74 N HA -0.405 4.342 4.740 0.011 0.000 0.250 74 N C -1.262 174.255 175.510 0.013 0.000 1.078 74 N CA 1.631 54.687 53.050 0.011 0.000 0.804 74 N CB -0.524 37.971 38.487 0.013 0.000 1.135 74 N HN 0.426 8.811 8.380 0.008 0.000 0.565 75 I N -1.905 118.670 120.570 0.008 0.000 2.498 75 I HA 0.050 4.357 4.170 0.015 -0.127 0.290 75 I C -1.140 174.981 176.117 0.005 0.000 1.032 75 I CA -1.060 60.244 61.300 0.007 0.000 1.073 75 I CB 2.812 40.809 38.000 -0.004 0.000 1.251 75 I HN -0.499 7.658 8.210 0.005 0.056 0.426 76 K N 5.916 126.321 120.400 0.008 0.000 2.249 76 K HA 0.123 4.446 4.320 0.006 0.000 0.280 76 K C -1.026 175.575 176.600 0.002 0.000 1.033 76 K CA -0.737 55.554 56.287 0.006 0.000 0.946 76 K CB 1.236 33.741 32.500 0.009 0.000 1.005 76 K HN 0.522 8.672 8.250 0.013 0.108 0.469 77 I N 5.469 126.039 120.570 -0.000 0.000 2.312 77 I HA -0.059 4.107 4.170 -0.006 0.000 0.291 77 I C -0.544 175.571 176.117 -0.003 0.000 1.031 77 I CA -0.095 61.202 61.300 -0.004 0.000 1.293 77 I CB 0.190 38.186 38.000 -0.007 0.000 1.403 77 I HN 0.435 8.645 8.210 0.001 0.000 0.484 78 V N 8.264 128.176 119.914 -0.003 0.000 2.521 78 V HA -0.036 4.084 4.120 -0.001 0.000 0.239 78 V C -0.058 176.033 176.094 -0.004 0.000 1.053 78 V CA 1.480 63.779 62.300 -0.001 0.000 1.073 78 V CB 0.828 32.651 31.823 0.001 0.000 0.746 78 V HN 0.855 9.043 8.190 -0.003 0.000 0.476 79 E N -1.923 118.273 120.200 -0.006 0.000 2.263 79 E HA 0.206 4.552 4.350 -0.007 0.000 0.264 79 E C -1.914 174.679 176.600 -0.011 0.000 0.923 79 E CA -0.984 55.411 56.400 -0.008 0.000 0.802 79 E CB 2.563 32.259 29.700 -0.006 0.000 1.228 79 E HN -0.609 7.747 8.360 -0.006 0.000 0.417 80 I N -0.577 119.985 120.570 -0.013 0.000 3.578 80 I HA 0.155 4.314 4.170 -0.018 0.000 0.321 80 I C -1.591 174.517 176.117 -0.016 0.000 1.510 80 I CA -1.034 60.255 61.300 -0.018 0.000 1.002 80 I CB 0.889 38.875 38.000 -0.024 0.000 1.427 80 I HN 0.277 8.480 8.210 -0.012 0.000 0.575 81 S N 3.472 119.165 115.700 -0.011 0.000 2.562 81 S HA 0.335 4.944 4.470 -0.010 -0.145 0.275 81 S C -2.158 172.438 174.600 -0.006 0.000 1.281 81 S CA -1.391 56.804 58.200 -0.009 0.000 1.045 81 S CB 0.146 63.342 63.200 -0.007 0.000 0.962 81 S HN -0.017 8.287 8.310 -0.010 0.000 0.503 82 P HA 0.096 4.512 4.420 -0.006 0.000 0.271 82 P C -1.350 175.946 177.300 -0.007 0.000 1.233 82 P CA 0.028 63.125 63.100 -0.005 0.000 0.764 82 P CB 0.333 32.033 31.700 -0.000 0.000 0.825 83 R N -0.362 120.131 120.500 -0.011 0.000 2.115 83 R HA -0.191 4.318 4.340 -0.018 -0.180 0.230 83 R C 0.132 176.425 176.300 -0.011 0.000 1.111 83 R CA 2.015 58.106 56.100 -0.015 0.000 0.976 83 R CB 0.573 30.864 30.300 -0.016 0.000 0.870 83 R HN 0.210 8.473 8.270 -0.011 0.000 0.445 84 V N -3.425 116.483 119.914 -0.009 0.000 2.588 84 V HA 0.488 4.754 4.120 0.006 -0.142 0.304 84 V C -0.765 175.333 176.094 0.005 0.000 1.042 84 V CA -1.898 60.398 62.300 -0.006 0.000 0.877 84 V CB 3.195 35.001 31.823 -0.030 0.000 0.996 84 V HN -0.751 7.407 8.190 -0.011 0.025 0.425 85 V N 2.611 122.545 119.914 0.032 0.000 2.540 85 V HA 0.552 4.686 4.120 0.024 0.000 0.302 85 V C -1.169 174.964 176.094 0.066 0.000 1.035 85 V CA -2.288 60.038 62.300 0.044 0.000 0.873 85 V CB 2.626 34.482 31.823 0.054 0.000 0.992 85 V HN 1.123 9.346 8.190 0.055 0.000 0.428 86 T N 8.443 123.022 114.554 0.041 0.000 2.782 86 T HA 0.036 4.541 4.350 0.029 -0.138 0.298 86 T C -0.598 174.157 174.700 0.092 0.000 0.944 86 T CA 0.614 62.740 62.100 0.043 0.000 1.001 86 T CB -0.266 68.606 68.868 0.006 0.000 0.932 86 T HN 0.321 8.576 8.240 0.026 0.000 0.524 87 L N 7.126 128.457 121.223 0.181 0.000 2.307 87 L HA 0.273 4.676 4.340 0.104 0.000 0.284 87 L C -1.654 175.325 176.870 0.180 0.000 1.023 87 L CA -1.341 53.601 54.840 0.171 0.000 0.810 87 L CB 1.758 43.923 42.059 0.177 0.000 1.231 87 L HN 0.620 9.006 8.230 0.261 0.000 0.423 88 Q N 4.432 124.295 119.800 0.105 0.000 2.421 88 Q HA 0.271 4.804 4.340 0.115 -0.124 0.242 88 Q C -1.109 174.927 176.000 0.059 0.000 1.024 88 Q CA -1.328 54.528 55.803 0.089 0.000 0.891 88 Q CB 0.871 29.647 28.738 0.063 0.000 1.222 88 Q HN 0.159 8.475 8.270 0.077 0.000 0.483 89 L N 8.174 129.434 121.223 0.061 0.000 2.313 89 L HA 0.050 4.381 4.340 -0.015 0.000 0.282 89 L C -1.058 175.770 176.870 -0.070 0.000 1.092 89 L CA 0.042 54.877 54.840 -0.009 0.000 0.831 89 L CB 0.048 42.097 42.059 -0.016 0.000 1.159 89 L HN 0.510 8.810 8.230 0.117 0.000 0.442 90 E N 5.711 125.888 120.200 -0.039 0.000 2.214 90 E HA 0.220 4.539 4.350 -0.051 0.000 0.274 90 E C -1.471 175.130 176.600 0.001 0.000 0.977 90 E CA -2.591 53.808 56.400 -0.002 0.000 0.827 90 E CB 3.306 33.068 29.700 0.103 0.000 1.130 90 E HN 0.528 8.767 8.360 -0.015 0.112 0.394 91 H N 4.489 123.650 119.070 0.152 0.000 2.899 91 H HA 0.074 4.697 4.556 0.111 0.000 0.303 91 H C 0.342 175.838 175.328 0.280 0.000 1.042 91 H CA 1.472 57.601 56.048 0.135 0.000 1.479 91 H CB -0.292 29.408 29.762 -0.103 0.000 1.493 91 H HN 0.485 8.910 8.280 0.242 0.000 0.534 92 H N 5.311 124.506 119.070 0.209 0.000 2.548 92 H HA -0.077 4.530 4.556 0.085 0.000 0.265 92 H C -0.888 174.445 175.328 0.008 0.000 0.969 92 H CA 0.725 56.832 56.048 0.099 0.000 1.155 92 H CB 0.556 30.338 29.762 0.034 0.000 1.394 92 H HN -0.348 8.143 8.280 0.351 0.000 0.570 93 H N -0.384 118.750 119.070 0.106 0.000 2.511 93 H HA 0.154 4.656 4.556 -0.090 0.000 0.328 93 H C -1.271 174.027 175.328 -0.051 0.000 1.044 93 H CA -0.499 55.536 56.048 -0.022 0.000 1.212 93 H CB 0.416 30.144 29.762 -0.057 0.000 1.428 93 H HN -0.099 8.353 8.280 0.368 0.049 0.483 94 H N 1.555 120.540 119.070 -0.140 0.000 2.812 94 H HA 0.280 4.648 4.556 -0.314 0.000 0.355 94 H C 0.139 175.298 175.328 -0.282 0.000 1.207 94 H CA -0.980 54.934 56.048 -0.224 0.000 1.217 94 H CB 2.315 32.001 29.762 -0.128 0.000 1.874 94 H HN 0.330 8.635 8.280 0.042 0.000 0.581 95 H N -0.367 118.770 119.070 0.112 0.000 2.297 95 H HA 0.068 4.679 4.556 0.092 0.000 0.317 95 H C 0.547 175.987 175.328 0.188 0.000 1.062 95 H CA 1.304 57.414 56.048 0.104 0.000 1.431 95 H CB 1.146 30.941 29.762 0.056 0.000 1.452 95 H HN 0.528 8.809 8.280 0.003 0.000 0.565 96 H N 0.000 119.197 119.070 0.211 0.000 2.539 96 H HA 0.000 4.608 4.556 0.087 0.000 0.296 96 H CA 0.000 56.117 56.048 0.115 0.000 1.023 96 H CB 0.000 29.805 29.762 0.071 0.000 1.292 96 H HN 0.000 8.499 8.280 0.364 0.000 0.496