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 1wuz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNSQIHYSIP EEAKHGTFVG RIAQDLGLEL TELVPRLFRV ASKDRGDLLE DATA SEQUENCE VNLQNGILFV NSRIDREELc GRSAEcSIHL EVIVDRPLQV FHVEVEVRDI DATA SEQUENCE NDN 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 0.244 1 G HA3 0.000 3.978 3.960 0.030 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.119 45.100 0.031 0.000 0.502 2 N N 2.679 121.405 118.700 0.045 0.000 2.791 2 N HA 0.144 4.900 4.740 0.026 0.000 0.265 2 N C -0.625 174.928 175.510 0.072 0.000 1.580 2 N CA 0.365 53.436 53.050 0.034 0.000 0.809 2 N CB 1.051 39.539 38.487 0.001 0.000 1.178 2 N HN 0.066 8.483 8.380 0.061 0.000 0.499 3 S N -0.123 115.632 115.700 0.092 0.000 2.575 3 S HA 0.083 4.707 4.470 0.257 0.000 0.230 3 S C -1.031 173.656 174.600 0.144 0.000 1.062 3 S CA 0.750 59.046 58.200 0.161 0.000 0.913 3 S CB 1.650 64.928 63.200 0.131 0.000 0.837 3 S HN 0.190 8.537 8.310 0.063 0.000 0.487 4 Q N 0.774 120.617 119.800 0.072 0.000 2.377 4 Q HA -0.000 4.394 4.340 0.090 0.000 0.249 4 Q C -1.125 174.924 176.000 0.081 0.000 1.005 4 Q CA -0.485 55.358 55.803 0.066 0.000 0.912 4 Q CB -0.135 28.611 28.738 0.014 0.000 1.223 4 Q HN -0.398 7.902 8.270 0.050 0.000 0.459 5 I N 4.234 124.851 120.570 0.077 0.000 2.647 5 I HA 0.305 4.420 4.170 -0.091 0.000 0.295 5 I C -2.068 173.950 176.117 -0.165 0.000 1.078 5 I CA -1.730 59.538 61.300 -0.053 0.000 1.048 5 I CB 2.952 40.929 38.000 -0.038 0.000 1.239 5 I HN 0.328 8.614 8.210 0.127 0.000 0.421 6 H N 2.232 121.160 119.070 -0.238 0.000 2.895 6 H HA 0.513 4.918 4.556 -0.562 -0.185 0.373 6 H C -2.284 172.908 175.328 -0.227 0.000 1.174 6 H CA -2.168 53.672 56.048 -0.347 0.000 1.144 6 H CB 3.204 32.896 29.762 -0.116 0.000 1.793 6 H HN 0.032 7.920 8.280 -0.655 0.000 0.551 7 Y N -1.995 118.350 120.300 0.076 0.000 2.630 7 Y HA 0.203 4.722 4.550 -0.051 0.000 0.337 7 Y C -1.441 174.454 175.900 -0.007 0.000 1.051 7 Y CA -2.008 56.078 58.100 -0.024 0.000 1.121 7 Y CB 2.903 41.304 38.460 -0.099 0.000 1.299 7 Y HN 0.530 8.586 8.280 -0.190 0.109 0.498 8 S N -0.780 114.978 115.700 0.096 0.000 2.561 8 S HA 0.438 4.936 4.470 0.046 0.000 0.303 8 S C -1.822 172.730 174.600 -0.081 0.000 1.110 8 S CA -0.222 57.993 58.200 0.025 0.000 1.034 8 S CB 1.979 65.213 63.200 0.056 0.000 1.010 8 S HN 0.028 8.361 8.310 0.038 0.000 0.482 9 I N 3.356 123.897 120.570 -0.049 0.000 2.586 9 I HA 0.585 4.699 4.170 -0.093 0.000 0.288 9 I C -3.384 172.721 176.117 -0.020 0.000 1.147 9 I CA -3.636 57.623 61.300 -0.067 0.000 1.047 9 I CB 4.537 42.485 38.000 -0.087 0.000 1.244 9 I HN 0.247 8.448 8.210 -0.016 0.000 0.429 10 P HA 0.117 4.695 4.420 0.012 -0.151 0.271 10 P C -0.875 176.433 177.300 0.013 0.000 1.216 10 P CA -0.766 62.342 63.100 0.014 0.000 0.771 10 P CB 0.220 31.938 31.700 0.029 0.000 0.864 11 E N 0.690 120.896 120.200 0.010 0.000 2.485 11 E HA -0.436 3.918 4.350 0.007 0.000 0.266 11 E C 0.074 176.686 176.600 0.020 0.000 1.137 11 E CA 1.530 57.936 56.400 0.011 0.000 1.010 11 E CB 0.313 30.018 29.700 0.008 0.000 0.986 11 E HN -0.338 7.925 8.360 0.009 0.102 0.460 12 E N -4.599 115.615 120.200 0.024 0.000 2.637 12 E HA -0.450 4.086 4.350 0.033 -0.166 0.265 12 E C -1.766 174.861 176.600 0.044 0.000 1.073 12 E CA 0.646 57.065 56.400 0.032 0.000 0.778 12 E CB -0.386 29.329 29.700 0.026 0.000 1.362 12 E HN -0.065 8.207 8.360 0.020 0.100 0.413 13 A N -2.057 120.792 122.820 0.048 0.000 2.671 13 A HA -0.003 4.356 4.320 0.064 0.000 0.306 13 A C -0.152 177.493 177.584 0.102 0.000 1.473 13 A CA -0.712 51.363 52.037 0.063 0.000 1.155 13 A CB -0.678 18.346 19.000 0.041 0.000 1.123 13 A HN -0.292 7.858 8.150 0.038 0.023 0.545 14 K N 3.369 123.834 120.400 0.109 0.000 2.455 14 K HA -0.240 4.176 4.320 0.160 0.000 0.269 14 K C -0.081 176.666 176.600 0.244 0.000 0.972 14 K CA 0.233 56.609 56.287 0.149 0.000 0.938 14 K CB 0.894 33.447 32.500 0.088 0.000 0.931 14 K HN -0.494 7.806 8.250 0.084 0.000 0.507 15 H N 1.182 120.298 119.070 0.077 0.000 3.157 15 H HA -0.460 4.264 4.556 0.118 -0.098 0.299 15 H C 0.703 176.143 175.328 0.187 0.000 0.961 15 H CA 1.929 58.053 56.048 0.128 0.000 1.428 15 H CB -0.800 29.035 29.762 0.122 0.000 1.459 15 H HN 0.349 8.840 8.280 0.352 0.000 0.566 16 G N 4.428 113.468 108.800 0.399 0.000 2.168 16 G HA2 -0.375 3.914 3.960 0.548 0.000 0.197 16 G HA3 -0.375 3.722 3.960 0.228 0.000 0.197 16 G C -0.500 174.555 174.900 0.259 0.000 0.997 16 G CA -0.413 44.904 45.100 0.361 0.000 0.658 16 G HN 0.159 8.640 8.290 0.370 0.031 0.513 17 T N 2.543 117.230 114.554 0.222 0.000 2.897 17 T HA 0.091 4.548 4.350 0.178 0.000 0.294 17 T C -0.265 174.555 174.700 0.199 0.000 1.004 17 T CA 0.663 62.870 62.100 0.179 0.000 1.106 17 T CB 1.181 70.123 68.868 0.123 0.000 0.949 17 T HN -0.604 7.720 8.240 0.214 0.045 0.520 18 F N 6.467 126.457 119.950 0.067 0.000 2.563 18 F HA -0.154 4.532 4.527 0.053 -0.127 0.363 18 F C -1.344 174.472 175.800 0.028 0.000 1.123 18 F CA 1.145 59.170 58.000 0.042 0.000 1.307 18 F CB 0.635 39.647 39.000 0.020 0.000 1.115 18 F HN 0.335 8.829 8.300 0.322 0.000 0.592 19 V N 2.798 122.159 119.914 -0.921 0.000 3.141 19 V HA 0.216 4.045 4.120 -0.653 -0.101 0.225 19 V C -1.293 174.147 176.094 -1.089 0.000 1.352 19 V CA -0.832 60.984 62.300 -0.806 0.000 1.316 19 V CB 2.781 34.421 31.823 -0.305 0.000 1.126 19 V HN -0.170 7.651 8.190 -0.615 0.000 0.493 20 G N -2.776 105.444 108.800 -0.966 0.000 2.050 20 G HA2 -0.070 3.760 3.960 -0.217 0.000 0.274 20 G HA3 -0.070 3.514 3.960 -0.627 0.000 0.274 20 G C -2.845 171.733 174.900 -0.536 0.000 1.733 20 G CA -0.001 44.743 45.100 -0.594 0.000 0.905 20 G HN -1.018 6.869 8.290 -0.672 0.000 0.728 21 R N 3.359 123.827 120.500 -0.054 0.000 2.936 21 R HA -0.304 4.110 4.340 -0.053 -0.106 0.361 21 R C 0.696 176.854 176.300 -0.238 0.000 0.873 21 R CA 0.740 56.784 56.100 -0.093 0.000 1.041 21 R CB -0.713 29.583 30.300 -0.007 0.000 0.924 21 R HN 0.355 8.767 8.270 0.237 0.000 0.401 22 I N 6.062 126.460 120.570 -0.286 0.000 2.252 22 I HA -0.288 3.858 4.170 -0.039 0.000 0.245 22 I C 0.585 176.702 176.117 -0.001 0.000 1.102 22 I CA 2.915 64.158 61.300 -0.095 0.000 1.385 22 I CB 0.471 38.510 38.000 0.065 0.000 1.064 22 I HN 0.197 8.258 8.210 -0.249 0.000 0.414 23 A N -1.402 121.377 122.820 -0.067 0.000 1.897 23 A HA -0.405 3.841 4.320 -0.123 0.000 0.215 23 A C 1.660 179.195 177.584 -0.081 0.000 1.181 23 A CA 3.452 55.423 52.037 -0.109 0.000 0.620 23 A CB -0.865 18.039 19.000 -0.160 0.000 0.821 23 A HN -0.679 7.422 8.150 -0.082 0.000 0.443 24 Q N -1.774 117.989 119.800 -0.062 0.000 2.096 24 Q HA -0.341 3.970 4.340 -0.048 0.000 0.204 24 Q C 1.826 177.806 176.000 -0.032 0.000 0.982 24 Q CA 3.023 58.799 55.803 -0.044 0.000 0.850 24 Q CB -0.461 28.257 28.738 -0.032 0.000 0.901 24 Q HN 0.197 8.428 8.270 -0.065 0.000 0.422 25 D N -1.646 118.745 120.400 -0.014 0.000 2.277 25 D HA -0.133 4.506 4.640 -0.002 0.000 0.208 25 D C 1.652 177.930 176.300 -0.035 0.000 0.962 25 D CA 2.029 56.033 54.000 0.007 0.000 0.865 25 D CB 0.232 41.090 40.800 0.096 0.000 0.939 25 D HN -0.568 7.785 8.370 -0.015 0.008 0.510 26 L N -2.490 118.686 121.223 -0.079 0.000 2.131 26 L HA -0.001 4.342 4.340 -0.237 -0.145 0.206 26 L C 1.223 178.006 176.870 -0.145 0.000 1.087 26 L CA 0.415 55.137 54.840 -0.197 0.000 0.767 26 L CB 1.402 43.279 42.059 -0.304 0.000 0.917 26 L HN -0.563 7.482 8.230 -0.059 0.150 0.441 27 G N -1.131 107.613 108.800 -0.093 0.000 2.270 27 G HA2 -0.245 3.687 3.960 -0.047 0.000 0.224 27 G HA3 -0.245 3.685 3.960 -0.050 0.000 0.224 27 G C -0.835 174.035 174.900 -0.050 0.000 1.079 27 G CA -0.027 45.038 45.100 -0.059 0.000 0.807 27 G HN 0.149 8.284 8.290 -0.087 0.103 0.492 28 L N -3.084 118.101 121.223 -0.063 0.000 2.401 28 L HA 0.402 4.729 4.340 -0.021 0.000 0.266 28 L C -0.970 175.861 176.870 -0.065 0.000 0.991 28 L CA -1.536 53.277 54.840 -0.045 0.000 0.818 28 L CB 1.342 43.386 42.059 -0.026 0.000 1.321 28 L HN -0.832 7.348 8.230 -0.083 0.000 0.413 29 E N 1.154 121.326 120.200 -0.045 0.000 2.384 29 E HA 0.012 4.330 4.350 -0.054 0.000 0.266 29 E C 1.665 178.219 176.600 -0.077 0.000 1.012 29 E CA -0.364 56.005 56.400 -0.051 0.000 0.901 29 E CB 1.030 30.712 29.700 -0.030 0.000 0.967 29 E HN 0.186 8.531 8.360 -0.025 0.000 0.435 30 L N 3.275 124.448 121.223 -0.085 0.000 2.187 30 L HA -0.243 4.003 4.340 -0.157 0.000 0.213 30 L C 0.897 177.721 176.870 -0.075 0.000 1.100 30 L CA 2.443 57.220 54.840 -0.104 0.000 0.765 30 L CB -0.820 41.189 42.059 -0.084 0.000 0.904 30 L HN 0.411 8.598 8.230 -0.072 0.000 0.437 31 T N -7.039 107.486 114.554 -0.048 0.000 3.148 31 T HA -0.023 4.311 4.350 -0.026 0.000 0.253 31 T C 0.492 175.183 174.700 -0.015 0.000 1.134 31 T CA 1.781 63.865 62.100 -0.027 0.000 1.051 31 T CB -0.727 68.130 68.868 -0.019 0.000 0.959 31 T HN -0.259 7.917 8.240 -0.046 0.037 0.525 32 E N 0.039 120.227 120.200 -0.021 0.000 2.434 32 E HA 0.101 4.462 4.350 0.018 0.000 0.207 32 E C 0.823 177.438 176.600 0.024 0.000 0.929 32 E CA 0.403 56.807 56.400 0.007 0.000 1.001 32 E CB 0.452 30.160 29.700 0.013 0.000 1.016 32 E HN -0.100 8.017 8.360 -0.044 0.216 0.502 33 L N 0.132 121.334 121.223 -0.035 0.000 2.056 33 L HA -0.297 4.091 4.340 0.079 0.000 0.207 33 L C 1.792 178.711 176.870 0.082 0.000 1.078 33 L CA 3.475 58.293 54.840 -0.038 0.000 0.749 33 L CB -0.540 41.297 42.059 -0.370 0.000 0.901 33 L HN -0.640 7.542 8.230 -0.079 0.000 0.433 34 V N -0.577 119.359 119.914 0.037 0.000 2.231 34 V HA -0.337 3.831 4.120 0.079 0.000 0.248 34 V C -0.201 175.937 176.094 0.075 0.000 1.054 34 V CA 5.803 68.138 62.300 0.059 0.000 1.015 34 V CB -2.480 29.361 31.823 0.031 0.000 0.638 34 V HN -0.324 7.863 8.190 -0.004 0.000 0.444 35 P HA -0.130 4.320 4.420 0.050 0.000 0.226 35 P C 0.333 177.679 177.300 0.078 0.000 1.153 35 P CA 1.378 64.513 63.100 0.058 0.000 0.777 35 P CB -0.410 31.316 31.700 0.043 0.000 0.794 36 R N -3.213 117.355 120.500 0.114 0.000 2.335 36 R HA 0.113 4.520 4.340 0.111 0.000 0.223 36 R C -0.419 175.977 176.300 0.160 0.000 0.940 36 R CA -0.959 55.231 56.100 0.149 0.000 1.086 36 R CB -0.055 30.377 30.300 0.220 0.000 1.073 36 R HN -0.657 7.503 8.270 0.117 0.180 0.504 37 L N -2.612 118.692 121.223 0.136 0.000 3.795 37 L HA -0.405 3.998 4.340 0.106 0.000 0.489 37 L C -0.658 176.296 176.870 0.141 0.000 1.259 37 L CA 0.736 55.643 54.840 0.111 0.000 0.765 37 L CB -3.281 38.810 42.059 0.053 0.000 1.519 37 L HN -0.598 7.604 8.230 0.119 0.099 0.842 38 F N 1.687 121.667 119.950 0.050 0.000 2.518 38 F HA -0.256 4.318 4.527 0.077 0.000 0.359 38 F C -0.436 175.394 175.800 0.051 0.000 1.118 38 F CA 2.080 60.121 58.000 0.069 0.000 1.287 38 F CB 0.865 39.920 39.000 0.091 0.000 1.132 38 F HN -0.574 7.936 8.300 0.350 0.000 0.587 39 R N 4.759 125.129 120.500 -0.216 0.000 2.680 39 R HA 0.295 4.653 4.340 0.031 0.000 0.269 39 R C -2.420 173.778 176.300 -0.169 0.000 1.026 39 R CA -0.861 55.179 56.100 -0.099 0.000 0.889 39 R CB 4.386 34.635 30.300 -0.086 0.000 1.241 39 R HN -0.201 7.660 8.270 -0.681 0.000 0.463 40 V N 0.570 120.453 119.914 -0.053 0.000 2.656 40 V HA 0.211 4.280 4.120 -0.085 0.000 0.307 40 V C -1.154 174.913 176.094 -0.045 0.000 1.051 40 V CA -1.232 61.041 62.300 -0.044 0.000 0.893 40 V CB 2.228 34.064 31.823 0.021 0.000 0.999 40 V HN 0.035 8.220 8.190 -0.009 0.000 0.426 41 A N 7.281 130.067 122.820 -0.057 0.000 2.599 41 A HA 0.587 4.882 4.320 -0.043 0.000 0.290 41 A C -2.195 175.357 177.584 -0.053 0.000 1.101 41 A CA -0.911 51.095 52.037 -0.052 0.000 0.674 41 A CB 3.044 22.010 19.000 -0.056 0.000 1.277 41 A HN 0.278 8.389 8.150 -0.065 0.000 0.419 42 S N -0.585 115.088 115.700 -0.046 0.000 2.579 42 S HA 0.276 4.717 4.470 -0.048 0.000 0.272 42 S C 0.117 174.697 174.600 -0.033 0.000 1.141 42 S CA -1.055 57.120 58.200 -0.041 0.000 0.843 42 S CB 2.603 65.779 63.200 -0.039 0.000 1.122 42 S HN -0.117 8.169 8.310 -0.041 0.000 0.468 43 K N 1.606 121.991 120.400 -0.025 0.000 2.305 43 K HA -0.142 4.164 4.320 -0.022 0.000 0.199 43 K C 0.700 177.294 176.600 -0.011 0.000 1.047 43 K CA 1.523 57.800 56.287 -0.017 0.000 0.976 43 K CB -0.069 32.425 32.500 -0.011 0.000 0.765 43 K HN 0.412 8.649 8.250 -0.022 0.000 0.474 44 D N -0.257 120.136 120.400 -0.011 0.000 2.096 44 D HA -0.089 4.547 4.640 -0.007 0.000 0.207 44 D C 1.357 177.647 176.300 -0.017 0.000 0.976 44 D CA 2.406 56.398 54.000 -0.013 0.000 0.875 44 D CB 0.475 41.261 40.800 -0.022 0.000 1.009 44 D HN -0.483 7.846 8.370 -0.013 0.033 0.449 45 R N -2.704 117.783 120.500 -0.022 0.000 2.453 45 R HA 0.125 4.455 4.340 -0.016 0.000 0.233 45 R C 0.557 176.843 176.300 -0.024 0.000 0.895 45 R CA -0.137 55.951 56.100 -0.020 0.000 1.028 45 R CB 2.168 32.456 30.300 -0.020 0.000 1.255 45 R HN -0.427 7.826 8.270 -0.028 0.000 0.571 46 G N -0.090 108.691 108.800 -0.030 0.000 2.189 46 G HA2 -0.370 3.681 3.960 -0.037 0.000 0.267 46 G HA3 -0.370 3.573 3.960 -0.028 0.000 0.267 46 G C -1.160 173.717 174.900 -0.039 0.000 0.975 46 G CA 0.767 45.847 45.100 -0.033 0.000 0.644 46 G HN 0.183 8.454 8.290 -0.032 0.000 0.537 47 D N -1.889 118.485 120.400 -0.044 0.000 2.656 47 D HA 0.273 4.874 4.640 -0.064 0.000 0.303 47 D C -1.447 174.803 176.300 -0.083 0.000 1.199 47 D CA -0.688 53.277 54.000 -0.057 0.000 0.797 47 D CB 0.726 41.504 40.800 -0.036 0.000 1.170 47 D HN -0.164 8.101 8.370 -0.040 0.080 0.509 48 L N -1.527 119.636 121.223 -0.099 0.000 2.445 48 L HA 0.123 4.398 4.340 -0.109 0.000 0.207 48 L C -0.881 175.880 176.870 -0.180 0.000 1.053 48 L CA 1.068 55.838 54.840 -0.116 0.000 0.841 48 L CB 0.945 42.952 42.059 -0.087 0.000 1.074 48 L HN -0.445 7.731 8.230 -0.090 0.000 0.479 49 L N -6.926 114.182 121.223 -0.192 0.000 2.654 49 L HA 0.139 4.331 4.340 -0.421 -0.105 0.257 49 L C -1.744 174.935 176.870 -0.319 0.000 1.093 49 L CA -0.609 54.050 54.840 -0.303 0.000 0.903 49 L CB 3.936 45.866 42.059 -0.215 0.000 1.520 49 L HN -0.756 7.388 8.230 -0.143 0.000 0.402 50 E N -2.574 117.307 120.200 -0.532 0.000 2.390 50 E HA 0.395 4.671 4.350 -0.123 0.000 0.277 50 E C -2.590 173.909 176.600 -0.170 0.000 0.939 50 E CA -1.202 54.998 56.400 -0.333 0.000 0.769 50 E CB 4.973 34.492 29.700 -0.302 0.000 1.251 50 E HN -0.192 7.694 8.360 -0.790 0.000 0.450 51 V N 1.337 121.326 119.914 0.124 0.000 2.547 51 V HA 0.324 4.682 4.120 0.200 -0.118 0.299 51 V C -1.791 174.467 176.094 0.274 0.000 1.040 51 V CA -1.817 60.611 62.300 0.212 0.000 0.913 51 V CB 2.150 34.104 31.823 0.217 0.000 0.992 51 V HN 0.164 8.441 8.190 0.144 0.000 0.449 52 N N 7.932 126.774 118.700 0.236 0.000 2.444 52 N HA 0.225 5.049 4.740 0.140 0.000 0.262 52 N C -0.143 175.383 175.510 0.027 0.000 0.974 52 N CA -1.585 51.541 53.050 0.127 0.000 0.933 52 N CB 0.946 39.460 38.487 0.046 0.000 1.137 52 N HN -0.066 8.450 8.380 0.227 0.000 0.498 53 L N 3.927 125.152 121.223 0.002 0.000 2.353 53 L HA -0.350 3.934 4.340 -0.092 0.000 0.220 53 L C 1.041 177.885 176.870 -0.043 0.000 1.133 53 L CA 2.277 57.089 54.840 -0.047 0.000 0.798 53 L CB -0.260 41.777 42.059 -0.038 0.000 0.922 53 L HN 0.559 8.807 8.230 0.031 0.000 0.445 54 Q N -1.070 118.711 119.800 -0.032 0.000 2.014 54 Q HA -0.333 3.985 4.340 -0.037 0.000 0.207 54 Q C 1.178 177.152 176.000 -0.042 0.000 0.993 54 Q CA 2.680 58.460 55.803 -0.039 0.000 0.850 54 Q CB 0.159 28.868 28.738 -0.049 0.000 0.916 54 Q HN -0.036 8.557 8.270 -0.023 -0.337 0.417 55 N N -4.254 114.422 118.700 -0.040 0.000 2.241 55 N HA 0.006 4.718 4.740 -0.047 0.000 0.238 55 N C -0.357 175.127 175.510 -0.042 0.000 1.244 55 N CA -0.319 52.706 53.050 -0.043 0.000 0.880 55 N CB 1.464 39.925 38.487 -0.043 0.000 1.179 55 N HN -0.641 7.719 8.380 -0.033 0.000 0.513 56 G N 0.272 109.043 108.800 -0.048 0.000 2.233 56 G HA2 -0.455 3.501 3.960 -0.087 0.000 0.270 56 G HA3 -0.455 3.453 3.960 -0.086 0.000 0.270 56 G C -1.344 173.539 174.900 -0.029 0.000 1.011 56 G CA 1.334 46.395 45.100 -0.065 0.000 0.762 56 G HN -0.043 8.110 8.290 -0.047 0.109 0.511 57 I N -1.219 119.361 120.570 0.017 0.000 2.577 57 I HA 0.142 4.343 4.170 0.051 0.000 0.300 57 I C -1.559 174.632 176.117 0.124 0.000 0.990 57 I CA -1.604 59.739 61.300 0.072 0.000 1.283 57 I CB 2.799 40.856 38.000 0.095 0.000 1.411 57 I HN -0.944 7.232 8.210 0.015 0.043 0.515 58 L N 7.259 128.534 121.223 0.087 0.000 2.272 58 L HA 0.318 4.842 4.340 0.102 -0.123 0.289 58 L C -1.518 175.431 176.870 0.133 0.000 1.032 58 L CA -1.081 53.783 54.840 0.039 0.000 0.810 58 L CB 0.319 42.255 42.059 -0.204 0.000 1.205 58 L HN 0.098 8.376 8.230 0.080 0.000 0.422 59 F N 3.890 123.841 119.950 0.001 0.000 2.556 59 F HA 0.832 5.600 4.527 0.026 -0.226 0.327 59 F C -1.647 174.142 175.800 -0.019 0.000 1.059 59 F CA -3.652 54.355 58.000 0.012 0.000 0.953 59 F CB 2.716 41.735 39.000 0.032 0.000 1.227 59 F HN 0.121 8.545 8.300 0.208 0.000 0.478 60 V N -0.483 119.391 119.914 -0.067 0.000 2.763 60 V HA -0.291 3.672 4.120 -0.261 0.000 0.306 60 V C -0.152 175.689 176.094 -0.423 0.000 1.059 60 V CA 1.990 64.163 62.300 -0.211 0.000 1.138 60 V CB -0.133 31.668 31.823 -0.038 0.000 0.940 60 V HN -0.119 8.249 8.190 0.150 -0.089 0.489 61 N N 4.950 123.329 118.700 -0.535 0.000 2.307 61 N HA 0.099 4.505 4.740 -0.556 0.000 0.248 61 N C -1.539 173.606 175.510 -0.608 0.000 1.322 61 N CA -0.067 52.635 53.050 -0.580 0.000 0.861 61 N CB 1.789 39.984 38.487 -0.486 0.000 1.303 61 N HN 0.090 8.216 8.380 -0.423 0.000 0.498 62 S N -1.307 113.990 115.700 -0.671 0.000 2.755 62 S HA 0.060 4.410 4.470 -0.200 0.000 0.286 62 S C -2.016 172.594 174.600 0.016 0.000 1.207 62 S CA -0.957 57.075 58.200 -0.280 0.000 0.892 62 S CB 1.923 65.043 63.200 -0.133 0.000 1.240 62 S HN -0.664 7.265 8.310 -0.636 0.000 0.525 63 R N 0.712 121.281 120.500 0.115 0.000 2.248 63 R HA -0.025 4.439 4.340 0.207 0.000 0.328 63 R C -0.489 175.843 176.300 0.054 0.000 1.067 63 R CA 0.306 56.482 56.100 0.128 0.000 0.924 63 R CB -0.616 29.735 30.300 0.085 0.000 1.013 63 R HN 0.364 8.675 8.270 0.068 0.000 0.454 64 I N -0.185 120.422 120.570 0.062 0.000 4.035 64 I HA -0.025 4.149 4.170 0.007 0.000 0.321 64 I C -0.139 175.992 176.117 0.024 0.000 1.289 64 I CA -0.993 60.324 61.300 0.027 0.000 1.236 64 I CB 0.421 38.437 38.000 0.026 0.000 1.076 64 I HN 0.274 8.544 8.210 0.100 0.000 0.418 65 D N 0.431 120.852 120.400 0.034 0.000 2.571 65 D HA -0.184 4.541 4.640 0.023 -0.072 0.231 65 D C 1.182 177.490 176.300 0.013 0.000 1.133 65 D CA 1.844 55.858 54.000 0.023 0.000 0.862 65 D CB 0.425 41.239 40.800 0.023 0.000 1.179 65 D HN -0.177 8.223 8.370 0.049 0.000 0.474 66 R N 2.995 123.501 120.500 0.009 0.000 2.139 66 R HA -0.421 4.129 4.340 0.001 -0.209 0.243 66 R C 2.429 178.731 176.300 0.003 0.000 1.145 66 R CA 3.282 59.385 56.100 0.004 0.000 0.976 66 R CB -0.286 30.016 30.300 0.004 0.000 0.866 66 R HN 0.482 8.759 8.270 0.011 0.000 0.449 67 E N -2.501 117.702 120.200 0.006 0.000 2.072 67 E HA -0.230 4.122 4.350 0.003 0.000 0.191 67 E C 1.293 177.895 176.600 0.005 0.000 0.985 67 E CA 2.591 58.994 56.400 0.005 0.000 0.801 67 E CB -0.612 29.091 29.700 0.006 0.000 0.750 67 E HN 0.298 8.635 8.360 0.008 0.027 0.452 68 E N -1.716 118.489 120.200 0.008 0.000 2.030 68 E HA -0.161 4.194 4.350 0.008 0.000 0.189 68 E C 2.398 179.000 176.600 0.002 0.000 0.974 68 E CA 1.814 58.220 56.400 0.009 0.000 0.807 68 E CB 0.368 30.080 29.700 0.020 0.000 0.771 68 E HN -0.520 7.753 8.360 0.011 0.094 0.451 69 L N -1.892 119.331 121.223 0.000 0.000 1.941 69 L HA -0.310 4.021 4.340 -0.015 0.000 0.224 69 L C 1.039 177.901 176.870 -0.014 0.000 1.081 69 L CA 3.347 58.180 54.840 -0.011 0.000 0.784 69 L CB -0.091 41.961 42.059 -0.013 0.000 0.894 69 L HN 0.269 8.405 8.230 0.006 0.097 0.436 70 c N -10.296 108.297 118.600 -0.011 0.000 4.191 70 c HA 0.223 4.787 4.570 -0.011 0.000 0.461 70 c C 1.292 175.378 174.090 -0.007 0.000 1.038 70 c CA -0.300 56.022 56.329 -0.012 0.000 2.329 70 c CB 1.850 44.350 42.510 -0.018 0.000 2.959 70 c HN -0.461 7.764 8.230 -0.008 0.000 0.392 71 G N 3.840 112.636 108.800 -0.006 0.000 4.148 71 G HA2 -0.551 3.407 3.960 -0.002 0.000 0.221 71 G HA3 -0.551 3.443 3.960 -0.002 -0.035 0.221 71 G C 0.209 175.107 174.900 -0.004 0.000 1.373 71 G CA 1.742 46.840 45.100 -0.003 0.000 0.940 71 G HN -0.168 8.117 8.290 -0.008 0.000 0.610 72 R N 2.252 122.749 120.500 -0.004 0.000 2.147 72 R HA -0.263 4.076 4.340 -0.003 0.000 0.225 72 R C -0.109 176.187 176.300 -0.005 0.000 1.120 72 R CA 2.027 58.125 56.100 -0.004 0.000 0.891 72 R CB 0.113 30.411 30.300 -0.004 0.000 0.822 72 R HN 0.026 8.222 8.270 -0.005 0.072 0.433 73 S N -0.698 114.997 115.700 -0.008 0.000 2.670 73 S HA -0.072 4.394 4.470 -0.007 0.000 0.308 73 S C -0.009 174.586 174.600 -0.009 0.000 1.232 73 S CA 0.418 58.613 58.200 -0.009 0.000 1.126 73 S CB -0.333 62.860 63.200 -0.013 0.000 0.897 73 S HN -0.134 8.171 8.310 -0.008 0.000 0.508 74 A N 5.970 128.786 122.820 -0.007 0.000 1.892 74 A HA -0.230 4.087 4.320 -0.004 0.000 0.218 74 A C 0.700 178.279 177.584 -0.008 0.000 1.188 74 A CA 2.099 54.133 52.037 -0.006 0.000 0.631 74 A CB 0.132 19.130 19.000 -0.004 0.000 0.822 74 A HN 0.298 8.444 8.150 -0.006 0.000 0.447 75 E N -1.684 118.510 120.200 -0.011 0.000 2.081 75 E HA 0.095 4.436 4.350 -0.014 0.000 0.276 75 E C -1.698 174.889 176.600 -0.023 0.000 0.950 75 E CA -0.856 55.535 56.400 -0.015 0.000 0.776 75 E CB 0.111 29.803 29.700 -0.013 0.000 1.094 75 E HN -0.018 8.336 8.360 -0.010 0.000 0.402 76 c N 4.115 122.697 118.600 -0.030 0.000 2.322 76 c HA 0.320 4.862 4.570 -0.046 0.000 0.324 76 c C -1.363 172.686 174.090 -0.069 0.000 1.284 76 c CA -0.876 55.425 56.329 -0.047 0.000 1.606 76 c CB 1.513 43.997 42.510 -0.044 0.000 2.251 76 c HN 0.517 8.731 8.230 -0.026 0.000 0.502 77 S N 5.229 120.868 115.700 -0.101 0.000 2.509 77 S HA 0.234 4.637 4.470 -0.112 0.000 0.297 77 S C -1.197 173.215 174.600 -0.312 0.000 1.118 77 S CA -0.953 57.155 58.200 -0.154 0.000 1.074 77 S CB 1.418 64.556 63.200 -0.103 0.000 1.038 77 S HN 0.298 8.551 8.310 -0.095 0.000 0.498 78 I N 3.099 123.483 120.570 -0.310 0.000 2.509 78 I HA 0.284 4.180 4.170 -0.456 0.000 0.293 78 I C -1.518 174.391 176.117 -0.347 0.000 1.020 78 I CA -0.591 60.494 61.300 -0.358 0.000 1.088 78 I CB 3.903 41.801 38.000 -0.169 0.000 1.267 78 I HN -0.106 7.986 8.210 -0.197 0.000 0.430 79 H N 4.345 123.380 119.070 -0.059 0.000 2.492 79 H HA 0.640 5.264 4.556 -0.099 -0.128 0.345 79 H C -1.148 174.113 175.328 -0.113 0.000 1.136 79 H CA -1.621 54.371 56.048 -0.093 0.000 1.202 79 H CB 2.354 32.063 29.762 -0.088 0.000 1.524 79 H HN 0.190 8.262 8.280 -0.347 0.000 0.506 80 L N 0.476 121.680 121.223 -0.032 0.000 2.415 80 L HA 0.367 4.675 4.340 -0.052 0.000 0.256 80 L C -2.888 173.908 176.870 -0.123 0.000 1.010 80 L CA -0.639 54.162 54.840 -0.065 0.000 0.826 80 L CB 4.678 46.715 42.059 -0.038 0.000 1.405 80 L HN 0.646 8.838 8.230 -0.063 0.000 0.410 81 E N 2.510 122.649 120.200 -0.102 0.000 2.244 81 E HA 0.464 4.885 4.350 -0.132 -0.150 0.260 81 E C -1.362 175.177 176.600 -0.102 0.000 0.884 81 E CA -1.458 54.871 56.400 -0.119 0.000 0.777 81 E CB 3.167 32.787 29.700 -0.133 0.000 1.197 81 E HN 0.274 8.587 8.360 -0.078 0.000 0.416 82 V N 6.278 126.139 119.914 -0.089 0.000 2.353 82 V HA 0.096 4.214 4.120 -0.162 -0.096 0.264 82 V C -0.949 174.937 176.094 -0.347 0.000 1.049 82 V CA -1.003 61.196 62.300 -0.168 0.000 0.896 82 V CB -0.343 31.465 31.823 -0.024 0.000 1.025 82 V HN -0.018 8.151 8.190 -0.036 0.000 0.475 83 I N 8.960 129.340 120.570 -0.317 0.000 2.379 83 I HA -0.115 3.862 4.170 -0.322 0.000 0.290 83 I C -0.759 175.127 176.117 -0.385 0.000 1.063 83 I CA 0.265 61.379 61.300 -0.311 0.000 1.351 83 I CB -0.329 37.556 38.000 -0.191 0.000 1.410 83 I HN 0.188 8.249 8.210 -0.248 0.000 0.505 84 V N 2.687 122.354 119.914 -0.412 0.000 2.540 84 V HA 0.606 4.738 4.120 -0.247 -0.160 0.302 84 V C -1.596 174.404 176.094 -0.155 0.000 1.035 84 V CA -3.312 58.810 62.300 -0.297 0.000 0.873 84 V CB 2.180 33.821 31.823 -0.304 0.000 0.992 84 V HN 0.190 8.113 8.190 -0.445 0.000 0.428 85 D N 6.856 127.222 120.400 -0.058 0.000 2.329 85 D HA 0.218 4.827 4.640 -0.052 0.000 0.232 85 D C -1.887 174.420 176.300 0.013 0.000 1.088 85 D CA -0.782 53.201 54.000 -0.028 0.000 0.835 85 D CB 1.726 42.518 40.800 -0.014 0.000 1.078 85 D HN -0.333 8.022 8.370 -0.024 0.000 0.495 86 R N 1.566 122.070 120.500 0.007 0.000 2.448 86 R HA -0.279 4.073 4.340 0.021 0.000 0.336 86 R C -2.735 173.602 176.300 0.062 0.000 1.038 86 R CA -0.540 55.578 56.100 0.030 0.000 0.804 86 R CB -0.556 29.764 30.300 0.033 0.000 2.350 86 R HN 0.255 8.581 8.270 -0.015 -0.065 0.484 87 P HA -0.030 4.404 4.420 0.024 0.000 0.272 87 P C -1.149 176.139 177.300 -0.019 0.000 1.230 87 P CA -0.801 62.317 63.100 0.030 0.000 0.788 87 P CB 0.817 32.549 31.700 0.053 0.000 0.949 88 L N 0.987 122.190 121.223 -0.034 0.000 2.312 88 L HA 0.185 4.652 4.340 -0.086 -0.178 0.287 88 L C -0.255 176.554 176.870 -0.102 0.000 1.091 88 L CA 0.354 55.153 54.840 -0.069 0.000 0.846 88 L CB 0.122 42.153 42.059 -0.047 0.000 1.219 88 L HN 0.219 8.439 8.230 -0.017 0.000 0.439 89 Q N 2.286 121.975 119.800 -0.186 0.000 2.919 89 Q HA 0.240 4.482 4.340 -0.162 0.000 0.323 89 Q C -2.640 173.115 176.000 -0.409 0.000 0.829 89 Q CA -0.755 54.908 55.803 -0.233 0.000 0.803 89 Q CB 2.381 31.008 28.738 -0.185 0.000 1.423 89 Q HN 0.053 8.190 8.270 -0.221 0.000 0.478 90 V N -1.348 118.327 119.914 -0.398 0.000 3.001 90 V HA 0.878 4.852 4.120 -0.619 -0.225 0.314 90 V C -1.231 174.621 176.094 -0.403 0.000 1.099 90 V CA -1.959 60.069 62.300 -0.453 0.000 0.989 90 V CB 3.681 35.375 31.823 -0.216 0.000 1.040 90 V HN 0.217 8.252 8.190 -0.258 0.000 0.434 91 F N 0.633 120.565 119.950 -0.030 0.000 2.426 91 F HA 0.278 4.840 4.527 0.058 0.000 0.348 91 F C -0.760 175.054 175.800 0.023 0.000 1.124 91 F CA -2.401 55.614 58.000 0.026 0.000 1.008 91 F CB 1.424 40.454 39.000 0.049 0.000 1.139 91 F HN -0.191 7.955 8.300 -0.257 0.000 0.452 92 H N 5.861 125.031 119.070 0.167 0.000 3.026 92 H HA 0.046 4.626 4.556 0.040 0.000 0.289 92 H C -1.211 174.132 175.328 0.025 0.000 1.022 92 H CA 1.322 57.409 56.048 0.065 0.000 1.477 92 H CB 0.173 29.959 29.762 0.039 0.000 1.510 92 H HN 0.091 8.609 8.280 0.397 0.000 0.535 93 V N 7.111 126.993 119.914 -0.054 0.000 2.444 93 V HA 0.477 4.669 4.120 -0.233 -0.211 0.294 93 V C -2.093 173.924 176.094 -0.129 0.000 1.022 93 V CA -1.374 60.840 62.300 -0.145 0.000 0.850 93 V CB 2.940 34.704 31.823 -0.098 0.000 0.992 93 V HN 0.207 8.288 8.190 -0.182 0.000 0.426 94 E N 8.326 128.431 120.200 -0.158 0.000 2.216 94 E HA 0.794 5.352 4.350 -0.005 -0.211 0.260 94 E C -1.424 175.120 176.600 -0.092 0.000 0.880 94 E CA -2.254 54.125 56.400 -0.035 0.000 0.765 94 E CB 3.399 33.162 29.700 0.105 0.000 1.174 94 E HN 0.281 8.472 8.360 -0.282 0.000 0.417 95 V N 2.324 122.195 119.914 -0.071 0.000 2.417 95 V HA 0.685 5.013 4.120 0.005 -0.205 0.291 95 V C -1.426 174.649 176.094 -0.031 0.000 1.024 95 V CA -2.041 60.244 62.300 -0.024 0.000 0.861 95 V CB 2.067 33.899 31.823 0.015 0.000 0.985 95 V HN -0.014 8.132 8.190 -0.073 0.000 0.436 96 E N 5.949 126.144 120.200 -0.009 0.000 2.222 96 E HA 0.648 5.115 4.350 -0.044 -0.144 0.272 96 E C -0.556 176.034 176.600 -0.016 0.000 0.982 96 E CA -2.353 54.033 56.400 -0.022 0.000 0.842 96 E CB 4.177 33.867 29.700 -0.016 0.000 1.144 96 E HN -0.423 7.949 8.360 0.021 0.000 0.397 97 V N -1.336 118.566 119.914 -0.022 0.000 2.607 97 V HA 0.739 5.090 4.120 -0.014 -0.239 0.289 97 V C -0.245 175.846 176.094 -0.004 0.000 1.053 97 V CA -2.015 60.277 62.300 -0.014 0.000 0.996 97 V CB 0.764 32.577 31.823 -0.017 0.000 0.995 97 V HN -0.265 7.908 8.190 -0.029 0.000 0.476 98 R N 4.654 125.156 120.500 0.002 0.000 2.320 98 R HA 0.236 4.581 4.340 0.009 0.000 0.319 98 R C -1.267 175.039 176.300 0.011 0.000 0.969 98 R CA -0.949 55.157 56.100 0.010 0.000 0.857 98 R CB 0.897 31.208 30.300 0.018 0.000 1.160 98 R HN -0.185 8.148 8.270 0.001 -0.063 0.491 99 D N 4.094 124.499 120.400 0.009 0.000 3.024 99 D HA 0.108 4.756 4.640 0.013 0.000 0.354 99 D C -2.422 173.882 176.300 0.007 0.000 1.431 99 D CA -0.016 53.989 54.000 0.009 0.000 0.842 99 D CB 2.595 43.400 40.800 0.008 0.000 1.437 99 D HN 0.178 8.552 8.370 0.007 0.000 0.507 100 I N -0.422 120.152 120.570 0.007 0.000 2.934 100 I HA 0.393 4.565 4.170 0.004 0.000 0.306 100 I C 0.062 176.181 176.117 0.004 0.000 1.110 100 I CA -2.430 58.873 61.300 0.005 0.000 1.019 100 I CB 3.327 41.331 38.000 0.006 0.000 1.227 100 I HN 0.015 8.230 8.210 0.008 0.000 0.434 101 N N 4.833 123.534 118.700 0.003 0.000 2.171 101 N HA -0.193 4.548 4.740 0.001 0.000 0.184 101 N C 0.130 175.642 175.510 0.003 0.000 1.021 101 N CA 1.825 54.876 53.050 0.002 0.000 0.854 101 N CB 0.012 38.499 38.487 0.001 0.000 0.994 101 N HN 0.170 8.551 8.380 0.002 0.000 0.426 102 D N -0.840 119.562 120.400 0.003 0.000 2.228 102 D HA -0.185 4.457 4.640 0.003 0.000 0.203 102 D C 0.100 176.403 176.300 0.004 0.000 0.988 102 D CA 1.807 55.809 54.000 0.004 0.000 0.864 102 D CB -0.010 40.793 40.800 0.004 0.000 0.928 102 D HN 0.240 8.612 8.370 0.003 0.000 0.469 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.743 4.740 0.006 0.000 0.220 103 N CA 0.000 53.054 53.050 0.006 0.000 0.885 103 N CB 0.000 38.491 38.487 0.007 0.000 1.341 103 N HN 0.000 8.242 8.380 0.005 0.141 0.667