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 2jto_1_A DATA FIRST_RESID 1 DATA SEQUENCE NEcVSKGFGc LPQSDcPQEA RLSYGGcSTV ccDLSKLTGc KGKGGEcNPL DATA SEQUENCE DRQcKELQAE SAScGKGQKc cVWLH 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 N HA 0.000 4.770 4.740 0.049 0.000 0.000 1 N C 0.000 175.544 175.510 0.057 0.000 0.000 1 N CA 0.000 53.076 53.050 0.044 0.000 0.000 1 N CB 0.000 38.508 38.487 0.035 0.000 0.000 2 E N 0.415 120.666 120.200 0.085 0.000 2.364 2 E HA 0.281 4.686 4.350 0.092 0.000 0.203 2 E C 0.954 177.588 176.600 0.056 0.000 0.888 2 E CA 0.380 56.850 56.400 0.116 0.000 0.989 2 E CB 0.163 29.999 29.700 0.227 0.000 0.985 2 E HN 0.530 8.947 8.360 0.095 0.000 0.499 3 c N 0.479 119.112 118.600 0.054 0.000 2.367 3 c HA -0.264 4.216 4.570 -0.151 0.000 0.276 3 c C 2.297 176.415 174.090 0.046 0.000 1.195 3 c CA 4.530 60.868 56.329 0.014 0.000 1.756 3 c CB -1.431 41.119 42.510 0.066 0.000 2.046 3 c HN 0.103 8.395 8.230 0.104 0.000 0.453 4 V N -1.497 118.436 119.914 0.031 0.000 2.469 4 V HA -0.393 3.727 4.120 0.000 0.000 0.251 4 V C 1.592 177.673 176.094 -0.022 0.000 1.064 4 V CA 3.734 66.037 62.300 0.005 0.000 1.066 4 V CB 0.205 32.034 31.823 0.010 0.000 0.667 4 V HN 0.249 8.462 8.190 0.038 0.000 0.461 5 S N -1.624 114.069 115.700 -0.012 0.000 2.423 5 S HA -0.213 4.249 4.470 -0.013 0.000 0.231 5 S C 0.929 175.499 174.600 -0.049 0.000 1.014 5 S CA 2.653 60.845 58.200 -0.014 0.000 0.965 5 S CB -0.276 62.936 63.200 0.020 0.000 0.785 5 S HN -0.630 7.523 8.310 0.005 0.160 0.495 6 K N -1.810 118.533 120.400 -0.096 0.000 2.367 6 K HA 0.055 4.294 4.320 -0.136 0.000 0.194 6 K C 0.061 176.441 176.600 -0.367 0.000 1.027 6 K CA -0.946 55.226 56.287 -0.192 0.000 1.075 6 K CB 0.881 33.261 32.500 -0.198 0.000 0.845 6 K HN -0.701 7.366 8.250 -0.079 0.135 0.529 7 G N -0.632 108.008 108.800 -0.267 0.000 2.171 7 G HA2 -0.382 3.486 3.960 -0.154 0.000 0.238 7 G HA3 -0.382 3.405 3.960 -0.289 0.000 0.238 7 G C -1.136 173.535 174.900 -0.381 0.000 1.039 7 G CA 0.230 45.165 45.100 -0.275 0.000 0.759 7 G HN -0.390 7.637 8.290 -0.147 0.175 0.501 8 F N -0.413 119.447 119.950 -0.149 0.000 2.362 8 F HA -0.012 4.463 4.527 -0.087 0.000 0.311 8 F C -0.476 175.287 175.800 -0.062 0.000 1.161 8 F CA 0.812 58.743 58.000 -0.115 0.000 1.085 8 F CB 1.132 40.032 39.000 -0.168 0.000 1.311 8 F HN -0.485 7.690 8.300 -0.026 0.109 0.524 9 G N -0.707 108.220 108.800 0.212 0.000 2.487 9 G HA2 0.358 4.364 3.960 0.076 0.000 0.314 9 G HA3 0.358 4.371 3.960 0.088 0.000 0.314 9 G C -1.984 172.974 174.900 0.097 0.000 1.267 9 G CA -1.094 44.072 45.100 0.109 0.000 0.937 9 G HN -0.241 8.243 8.290 0.324 0.000 0.481 10 c N 5.025 123.665 118.600 0.066 0.000 2.632 10 c HA 0.269 4.999 4.570 0.048 -0.131 0.415 10 c C -0.217 173.896 174.090 0.038 0.000 1.332 10 c CA 0.158 56.516 56.329 0.048 0.000 1.874 10 c CB -1.918 40.615 42.510 0.037 0.000 2.596 10 c HN 0.556 8.820 8.230 0.058 0.000 0.590 11 L N 3.250 124.492 121.223 0.032 0.000 2.409 11 L HA 0.574 4.928 4.340 0.023 0.000 0.255 11 L C -2.545 174.336 176.870 0.018 0.000 1.027 11 L CA -3.046 51.809 54.840 0.025 0.000 0.834 11 L CB 3.509 45.585 42.059 0.029 0.000 1.426 11 L HN 0.605 8.853 8.230 0.030 0.000 0.411 12 P HA 0.151 4.577 4.420 0.009 0.000 0.271 12 P C 0.335 177.641 177.300 0.009 0.000 1.216 12 P CA -0.379 62.727 63.100 0.010 0.000 0.771 12 P CB 0.719 32.425 31.700 0.009 0.000 0.864 13 Q N 3.385 123.189 119.800 0.006 0.000 2.308 13 Q HA -0.489 3.853 4.340 0.003 0.000 0.209 13 Q C 2.440 178.442 176.000 0.004 0.000 0.985 13 Q CA 3.952 59.757 55.803 0.003 0.000 0.881 13 Q CB -0.499 28.239 28.738 -0.000 0.000 0.917 13 Q HN 0.481 8.754 8.270 0.005 0.000 0.443 14 S N -1.780 113.922 115.700 0.004 0.000 2.357 14 S HA -0.218 4.254 4.470 0.004 0.000 0.221 14 S C 0.955 175.559 174.600 0.006 0.000 1.031 14 S CA 3.070 61.272 58.200 0.005 0.000 0.982 14 S CB -0.427 62.776 63.200 0.005 0.000 0.853 14 S HN -0.053 8.210 8.310 0.005 0.049 0.458 15 D N 0.533 120.938 120.400 0.008 0.000 2.123 15 D HA -0.070 4.576 4.640 0.009 0.000 0.200 15 D C 0.115 176.423 176.300 0.013 0.000 0.976 15 D CA 1.073 55.079 54.000 0.011 0.000 0.831 15 D CB 1.210 42.018 40.800 0.012 0.000 0.974 15 D HN -0.547 7.729 8.370 0.009 0.099 0.469 16 c N 2.058 120.665 118.600 0.013 0.000 2.394 16 c HA 0.483 5.065 4.570 0.020 0.000 0.362 16 c C -2.055 172.041 174.090 0.010 0.000 1.268 16 c CA -3.179 53.159 56.329 0.015 0.000 1.828 16 c CB -0.020 42.500 42.510 0.016 0.000 2.442 16 c HN 0.260 8.390 8.230 0.011 0.107 0.549 17 P HA 0.119 4.542 4.420 0.006 0.000 0.269 17 P C 0.412 177.714 177.300 0.004 0.000 1.209 17 P CA 0.130 63.234 63.100 0.008 0.000 0.776 17 P CB 1.202 32.909 31.700 0.011 0.000 0.876 18 Q N 1.176 120.976 119.800 -0.000 0.000 2.308 18 Q HA -0.399 3.937 4.340 -0.008 0.000 0.209 18 Q C 0.547 176.543 176.000 -0.007 0.000 0.985 18 Q CA 2.711 58.510 55.803 -0.005 0.000 0.881 18 Q CB -0.158 28.577 28.738 -0.006 0.000 0.917 18 Q HN 0.420 8.691 8.270 0.001 0.000 0.443 19 E N -1.792 118.407 120.200 -0.001 0.000 2.158 19 E HA -0.169 4.179 4.350 -0.004 0.000 0.191 19 E C 0.588 177.190 176.600 0.004 0.000 0.982 19 E CA 1.033 57.434 56.400 0.001 0.000 0.823 19 E CB -0.182 29.522 29.700 0.006 0.000 0.766 19 E HN -0.084 8.213 8.360 0.002 0.064 0.468 20 A N -1.376 121.450 122.820 0.010 0.000 2.021 20 A HA 0.040 4.378 4.320 0.030 0.000 0.216 20 A C 0.722 178.303 177.584 -0.005 0.000 1.163 20 A CA 0.556 52.603 52.037 0.018 0.000 0.676 20 A CB 0.500 19.520 19.000 0.034 0.000 0.818 20 A HN -0.383 7.650 8.150 0.009 0.122 0.453 21 R N -0.513 119.978 120.500 -0.015 0.000 2.549 21 R HA -0.241 4.295 4.340 -0.028 -0.213 0.336 21 R C 0.086 176.348 176.300 -0.063 0.000 0.891 21 R CA 1.067 57.148 56.100 -0.032 0.000 1.102 21 R CB -1.193 29.092 30.300 -0.026 0.000 0.899 21 R HN -0.523 7.742 8.270 -0.008 0.000 0.407 22 L N 4.653 125.821 121.223 -0.093 0.000 2.448 22 L HA 0.223 4.462 4.340 -0.168 0.000 0.258 22 L C 0.717 177.493 176.870 -0.156 0.000 1.104 22 L CA -0.646 54.099 54.840 -0.158 0.000 0.800 22 L CB 1.049 42.991 42.059 -0.196 0.000 1.241 22 L HN 0.127 8.310 8.230 -0.079 0.000 0.472 23 S N -2.026 113.513 115.700 -0.268 0.000 2.651 23 S HA 0.147 4.538 4.470 -0.131 0.000 0.246 23 S C 0.223 174.667 174.600 -0.260 0.000 1.039 23 S CA -0.013 58.053 58.200 -0.224 0.000 1.013 23 S CB 0.074 63.149 63.200 -0.208 0.000 0.861 23 S HN 0.126 8.186 8.310 -0.417 0.000 0.485 24 Y N 0.737 120.954 120.300 -0.139 0.000 2.574 24 Y HA -0.197 4.312 4.550 -0.067 0.000 0.294 24 Y C -0.079 175.789 175.900 -0.052 0.000 1.142 24 Y CA 0.762 58.803 58.100 -0.099 0.000 1.314 24 Y CB -0.103 38.271 38.460 -0.142 0.000 0.991 24 Y HN -0.291 7.837 8.280 -0.132 0.072 0.555 25 G N -1.507 107.329 108.800 0.060 0.000 2.274 25 G HA2 -0.421 3.552 3.960 0.022 0.000 0.251 25 G HA3 -0.421 3.553 3.960 0.023 0.000 0.251 25 G C 0.055 174.990 174.900 0.058 0.000 0.836 25 G CA 0.691 45.814 45.100 0.039 0.000 1.246 25 G HN 0.096 8.315 8.290 0.013 0.078 0.355 26 G N -1.423 107.410 108.800 0.055 0.000 4.887 26 G HA2 0.015 3.999 3.960 0.041 0.000 0.220 26 G HA3 0.015 4.013 3.960 0.064 0.000 0.220 26 G C -1.735 173.190 174.900 0.043 0.000 0.775 26 G CA -0.085 45.045 45.100 0.051 0.000 1.041 26 G HN 0.127 8.446 8.290 0.047 0.000 0.627 27 c N -1.609 117.012 118.600 0.035 0.000 2.779 27 c HA 0.569 5.157 4.570 0.031 0.000 0.314 27 c C 0.541 174.644 174.090 0.021 0.000 1.231 27 c CA -1.946 54.401 56.329 0.030 0.000 1.652 27 c CB 2.606 45.134 42.510 0.031 0.000 2.198 27 c HN -0.445 7.804 8.230 0.031 0.000 0.483 28 S N 1.059 116.771 115.700 0.019 0.000 2.389 28 S HA -0.350 4.128 4.470 0.014 0.000 0.231 28 S C 0.536 175.143 174.600 0.012 0.000 1.052 28 S CA 2.887 61.096 58.200 0.015 0.000 1.053 28 S CB 0.144 63.352 63.200 0.014 0.000 0.886 28 S HN 0.467 8.790 8.310 0.022 0.000 0.456 29 T N -1.791 112.770 114.554 0.012 0.000 3.467 29 T HA 0.012 4.366 4.350 0.006 0.000 0.258 29 T C -1.134 173.569 174.700 0.006 0.000 0.999 29 T CA -0.276 61.829 62.100 0.008 0.000 1.148 29 T CB 0.982 69.854 68.868 0.007 0.000 1.186 29 T HN -0.298 7.942 8.240 0.014 0.008 0.401 30 V N 1.508 121.427 119.914 0.007 0.000 3.007 30 V HA 0.224 4.343 4.120 -0.001 0.000 0.311 30 V C -3.025 173.074 176.094 0.009 0.000 1.120 30 V CA -2.162 60.140 62.300 0.003 0.000 0.980 30 V CB 3.729 35.550 31.823 -0.003 0.000 1.033 30 V HN -0.537 7.659 8.190 0.011 0.000 0.429 31 c N 5.868 124.468 118.600 -0.000 0.000 2.369 31 c HA 0.141 4.725 4.570 0.024 0.000 0.358 31 c C -1.135 172.947 174.090 -0.013 0.000 1.274 31 c CA 0.020 56.347 56.329 -0.003 0.000 1.935 31 c CB -0.873 41.624 42.510 -0.022 0.000 2.431 31 c HN 0.682 8.905 8.230 -0.011 0.000 0.545 32 c N 8.013 126.633 118.600 0.033 0.000 2.376 32 c HA 0.417 5.005 4.570 0.031 0.000 0.335 32 c C -1.537 172.648 174.090 0.158 0.000 1.229 32 c CA -0.238 56.127 56.329 0.061 0.000 1.867 32 c CB 3.068 45.617 42.510 0.065 0.000 2.319 32 c HN 0.672 8.941 8.230 0.064 0.000 0.515 33 D N 5.719 126.216 120.400 0.161 0.000 2.374 33 D HA 0.092 5.123 4.640 0.652 0.000 0.240 33 D C 0.165 176.607 176.300 0.237 0.000 1.229 33 D CA -0.133 54.061 54.000 0.323 0.000 0.895 33 D CB -0.093 40.852 40.800 0.242 0.000 1.046 33 D HN 0.409 8.835 8.370 0.093 0.000 0.498 34 L N 6.606 127.970 121.223 0.234 0.000 2.131 34 L HA -0.330 4.092 4.340 0.077 -0.036 0.210 34 L C 2.181 179.081 176.870 0.051 0.000 1.092 34 L CA 2.579 57.472 54.840 0.087 0.000 0.759 34 L CB -0.127 41.941 42.059 0.015 0.000 0.903 34 L HN 0.217 8.676 8.230 0.383 0.000 0.435 35 S N -2.313 113.421 115.700 0.058 0.000 2.419 35 S HA -0.201 4.273 4.470 0.005 0.000 0.233 35 S C 1.150 175.783 174.600 0.054 0.000 1.016 35 S CA 2.686 60.908 58.200 0.038 0.000 0.974 35 S CB -0.155 63.070 63.200 0.041 0.000 0.786 35 S HN 0.059 8.687 8.310 0.117 -0.247 0.492 36 K N -0.502 119.947 120.400 0.082 0.000 2.166 36 K HA -0.110 4.240 4.320 0.049 0.000 0.201 36 K C 0.966 177.593 176.600 0.045 0.000 1.052 36 K CA 1.755 58.080 56.287 0.062 0.000 0.969 36 K CB 0.360 32.904 32.500 0.072 0.000 0.761 36 K HN -0.731 7.605 8.250 0.119 -0.015 0.459 37 L N -2.533 118.721 121.223 0.050 0.000 2.115 37 L HA 0.123 4.481 4.340 0.029 0.000 0.200 37 L C 0.519 177.403 176.870 0.023 0.000 1.094 37 L CA 1.634 56.495 54.840 0.036 0.000 0.769 37 L CB 0.655 42.739 42.059 0.043 0.000 0.931 37 L HN -0.023 8.249 8.230 0.069 0.000 0.455 38 T N -4.931 109.636 114.554 0.022 0.000 3.289 38 T HA 0.085 4.436 4.350 0.002 0.000 0.370 38 T C -1.360 173.340 174.700 0.000 0.000 1.546 38 T CA 0.034 62.138 62.100 0.007 0.000 1.144 38 T CB 1.225 70.094 68.868 0.002 0.000 1.379 38 T HN -0.443 7.725 8.240 0.033 0.093 0.478 39 G N 3.201 111.994 108.800 -0.013 0.000 3.805 39 G HA2 0.290 4.233 3.960 -0.028 0.000 0.290 39 G HA3 0.290 4.230 3.960 -0.032 0.000 0.290 39 G C -0.357 174.527 174.900 -0.027 0.000 1.077 39 G CA -0.954 44.130 45.100 -0.026 0.000 0.852 39 G HN 0.388 8.670 8.290 -0.014 0.000 0.531 40 c N 0.964 119.549 118.600 -0.025 0.000 2.403 40 c HA -0.453 4.099 4.570 -0.041 -0.006 0.277 40 c C 1.218 175.293 174.090 -0.025 0.000 1.248 40 c CA 2.902 59.211 56.329 -0.033 0.000 1.762 40 c CB -0.765 41.724 42.510 -0.035 0.000 2.014 40 c HN -0.393 7.807 8.230 -0.020 0.018 0.486 41 K N -1.492 118.898 120.400 -0.016 0.000 2.031 41 K HA -0.189 4.374 4.320 0.007 -0.239 0.205 41 K C 3.211 179.805 176.600 -0.010 0.000 1.049 41 K CA 2.909 59.193 56.287 -0.005 0.000 0.939 41 K CB -0.333 32.164 32.500 -0.004 0.000 0.717 41 K HN 0.076 8.292 8.250 -0.016 0.024 0.438 42 G N -0.752 108.031 108.800 -0.029 0.000 2.450 42 G HA2 -0.227 3.706 3.960 -0.044 0.000 0.220 42 G HA3 -0.227 3.696 3.960 -0.062 0.000 0.220 42 G C 0.711 175.596 174.900 -0.024 0.000 1.130 42 G CA 1.603 46.678 45.100 -0.042 0.000 0.760 42 G HN -0.004 8.265 8.290 -0.034 0.000 0.557 43 K N 0.160 120.548 120.400 -0.020 0.000 2.522 43 K HA -0.007 4.308 4.320 -0.009 0.000 0.194 43 K C -0.371 176.235 176.600 0.011 0.000 1.026 43 K CA -0.563 55.717 56.287 -0.011 0.000 1.119 43 K CB -0.339 32.146 32.500 -0.025 0.000 0.856 43 K HN -0.421 7.795 8.250 -0.025 0.018 0.513 44 G N -1.151 107.669 108.800 0.034 0.000 2.289 44 G HA2 -0.358 3.663 3.960 0.102 0.000 0.280 44 G HA3 -0.358 3.819 3.960 0.130 -0.139 0.280 44 G C -1.109 173.844 174.900 0.088 0.000 1.089 44 G CA 0.129 45.285 45.100 0.093 0.000 0.939 44 G HN -0.235 7.874 8.290 0.020 0.193 0.499 45 G N -2.439 106.376 108.800 0.026 0.000 2.498 45 G HA2 0.856 4.822 3.960 -0.104 0.000 0.312 45 G HA3 0.856 4.829 3.960 -0.082 -0.063 0.312 45 G C -2.947 171.953 174.900 -0.001 0.000 1.230 45 G CA -1.349 43.726 45.100 -0.042 0.000 0.968 45 G HN -0.487 7.814 8.290 0.019 0.000 0.481 46 E N -0.909 119.275 120.200 -0.025 0.000 2.390 46 E HA 0.447 4.811 4.350 0.023 0.000 0.277 46 E C -1.875 174.721 176.600 -0.007 0.000 0.939 46 E CA -1.955 54.460 56.400 0.025 0.000 0.769 46 E CB 4.394 34.165 29.700 0.119 0.000 1.251 46 E HN 0.640 8.927 8.360 -0.123 0.000 0.450 47 c N 3.584 122.190 118.600 0.010 0.000 2.638 47 c HA 0.102 4.660 4.570 -0.019 0.000 0.410 47 c C -0.212 173.891 174.090 0.022 0.000 1.404 47 c CA 0.306 56.636 56.329 0.003 0.000 1.651 47 c CB -2.122 40.394 42.510 0.009 0.000 2.495 47 c HN 0.487 8.731 8.230 0.023 0.000 0.606 48 N N 5.354 124.057 118.700 0.004 0.000 2.272 48 N HA 0.531 5.305 4.740 0.057 0.000 0.305 48 N C -2.544 172.976 175.510 0.017 0.000 1.103 48 N CA -1.556 51.510 53.050 0.028 0.000 0.791 48 N CB 3.162 41.664 38.487 0.024 0.000 1.356 48 N HN 0.456 8.716 8.380 -0.022 0.106 0.486 49 P HA 0.153 4.582 4.420 0.015 0.000 0.272 49 P C 0.989 178.299 177.300 0.016 0.000 1.223 49 P CA -0.261 62.852 63.100 0.022 0.000 0.784 49 P CB 1.052 32.769 31.700 0.028 0.000 0.923 50 L N -0.237 120.992 121.223 0.009 0.000 2.265 50 L HA -0.323 4.017 4.340 0.000 0.000 0.215 50 L C 1.148 178.025 176.870 0.012 0.000 1.117 50 L CA 2.106 56.949 54.840 0.006 0.000 0.782 50 L CB -0.663 41.398 42.059 0.003 0.000 0.914 50 L HN 0.568 8.803 8.230 0.008 0.000 0.441 51 D N -3.498 116.913 120.400 0.018 0.000 2.312 51 D HA -0.103 4.548 4.640 0.019 0.000 0.211 51 D C -0.234 176.086 176.300 0.033 0.000 0.964 51 D CA 1.326 55.340 54.000 0.023 0.000 0.877 51 D CB 0.262 41.075 40.800 0.022 0.000 0.924 51 D HN -0.237 8.103 8.370 0.018 0.041 0.515 52 R N 0.326 120.851 120.500 0.042 0.000 2.265 52 R HA 0.068 4.451 4.340 0.072 0.000 0.314 52 R C -0.872 175.464 176.300 0.060 0.000 1.053 52 R CA -0.726 55.415 56.100 0.068 0.000 0.931 52 R CB 0.201 30.558 30.300 0.095 0.000 1.024 52 R HN -0.483 7.619 8.270 0.035 0.188 0.457 53 Q N 3.440 123.286 119.800 0.076 0.000 2.296 53 Q HA -0.041 4.321 4.340 0.036 0.000 0.263 53 Q C -0.714 175.338 176.000 0.086 0.000 1.026 53 Q CA 1.080 56.922 55.803 0.065 0.000 0.912 53 Q CB -0.158 28.620 28.738 0.066 0.000 1.198 53 Q HN 0.218 8.540 8.270 0.086 0.000 0.407 54 c N 2.811 121.416 118.600 0.009 0.000 3.249 54 c HA 0.118 4.678 4.570 -0.017 0.000 0.350 54 c C -1.692 172.331 174.090 -0.112 0.000 1.431 54 c CA -0.795 55.486 56.329 -0.080 0.000 1.209 54 c CB 2.441 44.796 42.510 -0.258 0.000 1.546 54 c HN 0.530 8.755 8.230 -0.008 0.000 0.450 55 K N 2.705 123.003 120.400 -0.171 0.000 2.264 55 K HA 0.127 4.392 4.320 -0.092 0.000 0.277 55 K C -1.484 175.014 176.600 -0.170 0.000 1.067 55 K CA -0.268 55.937 56.287 -0.136 0.000 0.900 55 K CB 0.268 32.701 32.500 -0.113 0.000 1.124 55 K HN 0.370 8.465 8.250 -0.259 0.000 0.469 56 E N 5.265 125.391 120.200 -0.123 0.000 2.183 56 E HA 0.537 4.962 4.350 -0.141 -0.160 0.271 56 E C -1.115 175.437 176.600 -0.079 0.000 0.919 56 E CA -1.916 54.416 56.400 -0.112 0.000 0.781 56 E CB 1.283 30.927 29.700 -0.095 0.000 1.140 56 E HN 0.060 8.363 8.360 -0.094 0.000 0.402 57 L N 3.273 124.452 121.223 -0.074 0.000 2.399 57 L HA 0.277 4.588 4.340 -0.049 0.000 0.266 57 L C 0.953 177.798 176.870 -0.042 0.000 1.114 57 L CA -0.981 53.827 54.840 -0.054 0.000 0.804 57 L CB 0.736 42.764 42.059 -0.051 0.000 1.146 57 L HN 0.088 8.266 8.230 -0.086 0.000 0.451 58 Q N 2.239 122.020 119.800 -0.032 0.000 2.124 58 Q HA -0.323 4.001 4.340 -0.025 0.000 0.202 58 Q C 1.909 177.896 176.000 -0.022 0.000 0.977 58 Q CA 3.424 59.212 55.803 -0.025 0.000 0.850 58 Q CB -0.586 28.140 28.738 -0.020 0.000 0.901 58 Q HN 0.698 8.950 8.270 -0.031 0.000 0.429 59 A N -2.034 120.773 122.820 -0.022 0.000 1.970 59 A HA -0.062 4.249 4.320 -0.014 0.000 0.216 59 A C 1.555 179.126 177.584 -0.021 0.000 1.170 59 A CA 2.388 54.414 52.037 -0.018 0.000 0.645 59 A CB -0.898 18.093 19.000 -0.016 0.000 0.816 59 A HN -0.022 8.091 8.150 -0.025 0.023 0.447 60 E N -1.677 118.504 120.200 -0.030 0.000 2.170 60 E HA -0.120 4.212 4.350 -0.029 0.000 0.191 60 E C 2.534 179.113 176.600 -0.035 0.000 0.981 60 E CA 1.477 57.856 56.400 -0.036 0.000 0.830 60 E CB -0.294 29.374 29.700 -0.052 0.000 0.775 60 E HN -0.545 7.689 8.360 -0.035 0.106 0.470 61 S N 1.416 117.095 115.700 -0.035 0.000 2.400 61 S HA -0.377 4.155 4.470 -0.036 -0.084 0.232 61 S C 1.336 175.924 174.600 -0.020 0.000 1.025 61 S CA 3.292 61.474 58.200 -0.031 0.000 0.993 61 S CB -0.318 62.864 63.200 -0.029 0.000 0.808 61 S HN 0.573 8.756 8.310 -0.037 0.105 0.478 62 A N 0.621 123.431 122.820 -0.016 0.000 1.908 62 A HA -0.293 4.022 4.320 -0.008 0.000 0.218 62 A C 1.790 179.370 177.584 -0.007 0.000 1.181 62 A CA 2.659 54.690 52.037 -0.010 0.000 0.627 62 A CB -0.972 18.023 19.000 -0.007 0.000 0.818 62 A HN -0.093 8.015 8.150 -0.018 0.031 0.445 63 S N -0.728 114.966 115.700 -0.009 0.000 2.369 63 S HA -0.390 4.080 4.470 -0.000 0.000 0.225 63 S C 1.573 176.171 174.600 -0.003 0.000 1.043 63 S CA 2.782 60.979 58.200 -0.005 0.000 1.074 63 S CB -0.226 62.968 63.200 -0.010 0.000 0.962 63 S HN -0.184 8.020 8.310 -0.013 0.097 0.433 64 c N -1.296 117.299 118.600 -0.007 0.000 2.432 64 c HA -0.065 4.505 4.570 -0.000 0.000 0.277 64 c C 1.232 175.321 174.090 -0.002 0.000 1.249 64 c CA 0.841 57.167 56.329 -0.004 0.000 1.725 64 c CB -0.361 42.144 42.510 -0.008 0.000 2.028 64 c HN -0.045 8.177 8.230 -0.013 0.000 0.477 65 G N -1.559 107.239 108.800 -0.004 0.000 2.362 65 G HA2 -0.140 3.897 3.960 -0.003 0.000 0.517 65 G HA3 -0.140 3.819 3.960 -0.000 0.000 0.517 65 G C -2.371 172.527 174.900 -0.004 0.000 1.256 65 G CA -0.767 44.331 45.100 -0.003 0.000 1.027 65 G HN -0.385 7.900 8.290 -0.008 0.000 0.491 66 K N 2.306 122.705 120.400 -0.002 0.000 2.448 66 K HA -0.227 4.090 4.320 -0.004 0.000 0.278 66 K C 1.432 178.031 176.600 -0.001 0.000 1.009 66 K CA 1.711 57.996 56.287 -0.002 0.000 0.995 66 K CB -0.161 32.339 32.500 -0.001 0.000 0.917 66 K HN 0.231 8.481 8.250 -0.001 0.000 0.481 67 G N 2.907 111.706 108.800 -0.002 0.000 2.159 67 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.256 67 G HA3 -0.413 3.548 3.960 0.001 0.000 0.256 67 G C -1.137 173.763 174.900 -0.000 0.000 0.977 67 G CA -0.134 44.966 45.100 -0.000 0.000 0.652 67 G HN 0.553 8.841 8.290 -0.003 0.000 0.531 68 Q N -1.556 118.242 119.800 -0.003 0.000 2.495 68 Q HA 0.203 4.541 4.340 -0.002 0.000 0.287 68 Q C -1.580 174.412 176.000 -0.013 0.000 1.078 68 Q CA -0.922 54.878 55.803 -0.005 0.000 0.793 68 Q CB 4.631 33.367 28.738 -0.002 0.000 1.459 68 Q HN -0.648 7.563 8.270 -0.005 0.056 0.422 69 K N 0.409 120.797 120.400 -0.020 0.000 2.541 69 K HA 0.324 4.623 4.320 -0.035 0.000 0.250 69 K C -1.633 174.934 176.600 -0.055 0.000 0.950 69 K CA -1.277 54.989 56.287 -0.037 0.000 0.805 69 K CB 3.378 35.854 32.500 -0.039 0.000 1.166 69 K HN 0.640 8.881 8.250 -0.015 0.000 0.430 70 c N 6.143 124.705 118.600 -0.064 0.000 2.610 70 c HA 0.072 4.711 4.570 -0.072 -0.113 0.382 70 c C -0.308 173.692 174.090 -0.150 0.000 1.287 70 c CA 0.797 57.075 56.329 -0.085 0.000 1.640 70 c CB -1.582 40.888 42.510 -0.068 0.000 2.335 70 c HN 0.653 8.850 8.230 -0.055 0.000 0.577 71 c N 9.773 128.243 118.600 -0.217 0.000 2.398 71 c HA 0.589 5.105 4.570 -0.369 -0.168 0.364 71 c C -2.037 171.726 174.090 -0.545 0.000 1.219 71 c CA -1.678 54.401 56.329 -0.417 0.000 2.312 71 c CB 2.319 44.517 42.510 -0.520 0.000 2.428 71 c HN 0.680 8.809 8.230 -0.169 0.000 0.564 72 V N 3.890 123.404 119.914 -0.667 0.000 2.823 72 V HA 0.468 4.293 4.120 -0.491 0.000 0.312 72 V C -1.880 173.789 176.094 -0.709 0.000 1.072 72 V CA -1.905 60.060 62.300 -0.558 0.000 0.937 72 V CB 3.456 35.127 31.823 -0.254 0.000 1.013 72 V HN -0.290 7.514 8.190 -0.643 0.000 0.430 73 W N 4.466 125.758 121.300 -0.014 0.000 2.758 73 W HA 0.402 5.009 4.660 -0.088 0.000 0.355 73 W C 1.355 177.774 176.519 -0.167 0.000 1.223 73 W CA -2.211 55.082 57.345 -0.087 0.000 1.182 73 W CB 1.050 30.481 29.460 -0.048 0.000 1.464 73 W HN -0.341 7.785 8.180 -0.091 0.000 0.630 74 L N -0.659 120.533 121.223 -0.052 0.000 2.801 74 L HA 0.285 4.591 4.340 -0.056 0.000 0.250 74 L C -1.045 175.681 176.870 -0.241 0.000 1.222 74 L CA 0.533 55.276 54.840 -0.161 0.000 1.054 74 L CB -1.754 40.216 42.059 -0.149 0.000 1.330 74 L HN 0.133 8.342 8.230 -0.035 0.000 0.426 75 H N 0.000 119.149 119.070 0.132 0.000 2.539 75 H HA 0.000 4.593 4.556 0.062 0.000 0.296 75 H CA 0.000 56.103 56.048 0.091 0.000 1.023 75 H CB 0.000 29.831 29.762 0.114 0.000 1.292 75 H HN 0.000 8.222 8.280 0.073 0.102 0.496