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 2k2x_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 4.751 4.740 0.019 0.000 0.000 1 N C 0.000 175.501 175.510 -0.014 0.000 0.000 1 N CA 0.000 53.053 53.050 0.005 0.000 0.000 1 N CB 0.000 38.488 38.487 0.001 0.000 0.000 2 E N 4.001 124.194 120.200 -0.011 0.000 2.175 2 E HA 0.329 4.615 4.350 -0.107 0.000 0.195 2 E C 1.056 177.592 176.600 -0.107 0.000 0.934 2 E CA 1.360 57.711 56.400 -0.083 0.000 0.870 2 E CB 1.214 30.872 29.700 -0.070 0.000 0.838 2 E HN 0.081 8.455 8.360 0.024 0.000 0.474 3 c N 0.745 119.356 118.600 0.019 0.000 2.432 3 c HA -0.148 4.551 4.570 0.215 0.000 0.280 3 c C 2.062 176.183 174.090 0.052 0.000 1.353 3 c CA 4.213 60.621 56.329 0.132 0.000 1.766 3 c CB -1.653 40.987 42.510 0.215 0.000 1.924 3 c HN -0.434 7.834 8.230 0.063 0.000 0.509 4 V N -0.705 119.209 119.914 0.001 0.000 2.270 4 V HA -0.422 3.681 4.120 -0.028 0.000 0.245 4 V C 2.206 178.249 176.094 -0.085 0.000 1.043 4 V CA 4.297 66.577 62.300 -0.034 0.000 1.014 4 V CB -0.524 31.287 31.823 -0.022 0.000 0.645 4 V HN -0.008 8.166 8.190 0.009 0.022 0.447 5 S N -1.854 113.789 115.700 -0.096 0.000 2.399 5 S HA -0.232 4.179 4.470 -0.098 0.000 0.231 5 S C 1.488 175.983 174.600 -0.175 0.000 1.022 5 S CA 2.788 60.917 58.200 -0.119 0.000 0.983 5 S CB -0.154 62.981 63.200 -0.108 0.000 0.803 5 S HN -0.198 8.064 8.310 -0.079 0.000 0.480 6 K N -2.027 118.235 120.400 -0.231 0.000 2.211 6 K HA 0.064 4.210 4.320 -0.290 0.000 0.201 6 K C 0.195 176.441 176.600 -0.590 0.000 1.052 6 K CA -0.320 55.760 56.287 -0.344 0.000 0.973 6 K CB 0.918 33.264 32.500 -0.257 0.000 0.766 6 K HN -0.448 7.666 8.250 -0.194 0.020 0.466 7 G N -0.568 107.930 108.800 -0.504 0.000 2.600 7 G HA2 -0.284 3.522 3.960 -0.256 0.000 0.251 7 G HA3 -0.284 3.404 3.960 -0.453 0.000 0.251 7 G C -1.441 173.071 174.900 -0.648 0.000 1.142 7 G CA -0.016 44.798 45.100 -0.476 0.000 0.994 7 G HN -0.376 7.651 8.290 -0.296 0.085 0.511 8 F N -0.661 119.289 119.950 0.001 0.000 2.740 8 F HA 0.276 4.815 4.527 0.021 0.000 0.357 8 F C -1.178 174.634 175.800 0.020 0.000 1.141 8 F CA -1.131 56.883 58.000 0.023 0.000 1.044 8 F CB 2.668 41.702 39.000 0.057 0.000 1.430 8 F HN -0.142 8.132 8.300 -0.044 0.000 0.518 9 G N -1.341 107.611 108.800 0.253 0.000 2.531 9 G HA2 0.094 4.115 3.960 0.102 0.000 0.313 9 G HA3 0.094 4.119 3.960 0.108 0.000 0.313 9 G C -1.189 173.777 174.900 0.111 0.000 1.238 9 G CA -1.447 43.733 45.100 0.133 0.000 0.994 9 G HN -0.264 8.211 8.290 0.308 0.000 0.493 10 c N 0.494 119.136 118.600 0.071 0.000 2.859 10 c HA 0.302 5.061 4.570 0.058 -0.155 0.256 10 c C -0.701 173.411 174.090 0.035 0.000 1.660 10 c CA -1.261 55.099 56.329 0.053 0.000 1.755 10 c CB -1.189 41.349 42.510 0.047 0.000 3.127 10 c HN 0.177 8.443 8.230 0.060 0.000 0.494 11 L N 2.555 123.798 121.223 0.033 0.000 2.506 11 L HA 0.042 4.395 4.340 0.021 0.000 0.281 11 L C -1.416 175.463 176.870 0.014 0.000 1.228 11 L CA -1.169 53.684 54.840 0.022 0.000 0.850 11 L CB -0.942 41.129 42.059 0.020 0.000 1.110 11 L HN -0.049 8.206 8.230 0.041 0.000 0.496 12 P HA 0.181 4.605 4.420 0.006 0.000 0.274 12 P C 0.391 177.691 177.300 0.001 0.000 1.246 12 P CA -1.097 62.006 63.100 0.006 0.000 0.795 12 P CB 1.067 32.770 31.700 0.006 0.000 1.006 13 Q N -0.546 119.253 119.800 -0.002 0.000 2.226 13 Q HA -0.399 3.935 4.340 -0.010 0.000 0.204 13 Q C 2.300 178.297 176.000 -0.005 0.000 0.975 13 Q CA 3.825 59.625 55.803 -0.006 0.000 0.866 13 Q CB -0.452 28.281 28.738 -0.007 0.000 0.915 13 Q HN 0.532 8.802 8.270 -0.001 0.000 0.440 14 S N -2.664 113.035 115.700 -0.003 0.000 2.387 14 S HA -0.170 4.298 4.470 -0.003 0.000 0.226 14 S C 0.977 175.576 174.600 -0.001 0.000 1.026 14 S CA 2.745 60.944 58.200 -0.002 0.000 0.972 14 S CB -0.404 62.796 63.200 -0.000 0.000 0.814 14 S HN 0.096 8.382 8.310 -0.001 0.023 0.477 15 D N 1.616 122.017 120.400 0.000 0.000 2.165 15 D HA 0.056 4.697 4.640 0.002 0.000 0.213 15 D C 0.608 176.908 176.300 0.001 0.000 0.983 15 D CA 0.953 54.954 54.000 0.002 0.000 0.881 15 D CB 0.745 41.548 40.800 0.005 0.000 1.028 15 D HN -0.613 7.660 8.370 0.001 0.098 0.457 16 c N 1.606 120.206 118.600 -0.000 0.000 2.657 16 c HA 0.143 4.712 4.570 -0.002 0.000 0.404 16 c C -1.536 172.549 174.090 -0.010 0.000 1.291 16 c CA -0.861 55.465 56.329 -0.004 0.000 2.218 16 c CB -0.988 41.518 42.510 -0.006 0.000 2.687 16 c HN -0.362 7.868 8.230 0.001 0.000 0.634 17 P HA 0.086 4.499 4.420 -0.012 0.000 0.277 17 P C 0.113 177.400 177.300 -0.022 0.000 1.271 17 P CA -0.408 62.684 63.100 -0.015 0.000 0.795 17 P CB 1.013 32.705 31.700 -0.013 0.000 1.101 18 Q N -2.436 117.351 119.800 -0.022 0.000 2.369 18 Q HA -0.261 4.063 4.340 -0.027 0.000 0.206 18 Q C 0.545 176.523 176.000 -0.036 0.000 0.963 18 Q CA 2.269 58.056 55.803 -0.027 0.000 0.894 18 Q CB -0.060 28.665 28.738 -0.022 0.000 0.965 18 Q HN 0.353 8.612 8.270 -0.018 0.000 0.475 19 E N -3.150 117.028 120.200 -0.036 0.000 2.166 19 E HA -0.166 4.157 4.350 -0.045 0.000 0.192 19 E C 0.554 177.119 176.600 -0.060 0.000 0.967 19 E CA 1.323 57.698 56.400 -0.043 0.000 0.840 19 E CB -0.121 29.560 29.700 -0.031 0.000 0.795 19 E HN -0.187 8.103 8.360 -0.029 0.052 0.470 20 A N -0.525 122.261 122.820 -0.058 0.000 2.209 20 A HA -0.111 4.388 4.320 -0.090 -0.233 0.212 20 A C -0.132 177.387 177.584 -0.108 0.000 1.158 20 A CA 0.449 52.439 52.037 -0.078 0.000 0.742 20 A CB -0.236 18.732 19.000 -0.053 0.000 0.790 20 A HN -0.104 8.020 8.150 -0.043 0.000 0.472 21 R N -1.325 119.120 120.500 -0.091 0.000 2.413 21 R HA 0.021 4.514 4.340 -0.085 -0.204 0.333 21 R C -0.134 176.083 176.300 -0.139 0.000 1.074 21 R CA -0.233 55.811 56.100 -0.094 0.000 0.982 21 R CB -1.374 28.886 30.300 -0.066 0.000 0.981 21 R HN -0.273 7.882 8.270 -0.072 0.071 0.452 22 L N 4.532 125.645 121.223 -0.183 0.000 2.472 22 L HA -0.067 4.082 4.340 -0.318 0.000 0.260 22 L C 1.132 177.859 176.870 -0.239 0.000 1.209 22 L CA 0.327 55.000 54.840 -0.277 0.000 0.817 22 L CB 0.731 42.595 42.059 -0.326 0.000 1.106 22 L HN -0.304 7.829 8.230 -0.162 0.000 0.479 23 S N -0.954 114.521 115.700 -0.375 0.000 2.524 23 S HA -0.064 4.315 4.470 -0.152 0.000 0.216 23 S C -0.058 174.450 174.600 -0.154 0.000 0.987 23 S CA 0.421 58.467 58.200 -0.256 0.000 0.909 23 S CB 0.342 63.380 63.200 -0.271 0.000 0.781 23 S HN 0.169 8.118 8.310 -0.601 0.000 0.521 24 Y N 1.143 121.436 120.300 -0.012 0.000 2.394 24 Y HA -0.195 4.365 4.550 0.017 0.000 0.351 24 Y C 0.030 175.939 175.900 0.014 0.000 1.272 24 Y CA -0.238 57.870 58.100 0.013 0.000 1.508 24 Y CB 0.748 39.233 38.460 0.042 0.000 1.369 24 Y HN -0.707 7.248 8.280 -0.466 0.046 0.639 25 G N -3.656 105.269 108.800 0.208 0.000 3.013 25 G HA2 0.103 4.118 3.960 0.091 0.000 0.278 25 G HA3 0.103 4.117 3.960 0.089 0.000 0.278 25 G C -0.729 174.224 174.900 0.089 0.000 1.353 25 G CA -1.112 44.055 45.100 0.112 0.000 1.043 25 G HN -0.076 8.355 8.290 0.235 0.000 0.523 26 G N -1.762 107.073 108.800 0.059 0.000 2.232 26 G HA2 -0.265 3.715 3.960 0.033 0.000 0.226 26 G HA3 -0.265 3.789 3.960 0.040 -0.070 0.226 26 G C 0.243 175.168 174.900 0.040 0.000 0.996 26 G CA -0.055 45.071 45.100 0.043 0.000 0.626 26 G HN 0.216 8.537 8.290 0.052 0.000 0.509 27 c N -1.892 116.738 118.600 0.049 0.000 2.711 27 c HA -0.036 4.559 4.570 0.040 0.000 0.306 27 c C 1.377 175.485 174.090 0.031 0.000 1.479 27 c CA -0.826 55.529 56.329 0.043 0.000 2.271 27 c CB 0.298 42.839 42.510 0.052 0.000 2.155 27 c HN 0.195 8.390 8.230 0.061 0.072 0.674 28 S N -0.740 114.975 115.700 0.026 0.000 2.503 28 S HA 0.008 4.489 4.470 0.018 0.000 0.217 28 S C 0.220 174.830 174.600 0.016 0.000 0.999 28 S CA 2.207 60.418 58.200 0.019 0.000 0.914 28 S CB 0.005 63.215 63.200 0.017 0.000 0.782 28 S HN 0.587 8.914 8.310 0.028 0.000 0.520 29 T N -3.301 111.264 114.554 0.018 0.000 3.511 29 T HA 0.139 4.495 4.350 0.010 0.000 0.220 29 T C -1.102 173.605 174.700 0.012 0.000 0.962 29 T CA -0.207 61.901 62.100 0.012 0.000 1.099 29 T CB 0.969 69.843 68.868 0.010 0.000 1.197 29 T HN -0.363 7.890 8.240 0.022 0.000 0.343 30 V N 1.709 121.631 119.914 0.014 0.000 3.077 30 V HA 0.255 4.381 4.120 0.011 0.000 0.299 30 V C -2.234 173.872 176.094 0.019 0.000 1.276 30 V CA -1.480 60.826 62.300 0.009 0.000 0.993 30 V CB 2.758 34.578 31.823 -0.006 0.000 1.076 30 V HN -0.545 7.655 8.190 0.017 0.000 0.434 31 c N 4.627 123.240 118.600 0.022 0.000 2.539 31 c HA 0.374 5.170 4.570 0.064 -0.188 0.392 31 c C -0.490 173.587 174.090 -0.022 0.000 1.269 31 c CA -0.345 56.006 56.329 0.037 0.000 2.250 31 c CB -0.581 41.983 42.510 0.090 0.000 2.584 31 c HN 0.501 8.739 8.230 0.013 0.000 0.589 32 c N 5.556 124.149 118.600 -0.012 0.000 2.397 32 c HA 0.616 5.342 4.570 -0.090 -0.210 0.325 32 c C -1.668 172.384 174.090 -0.063 0.000 1.201 32 c CA -1.437 54.864 56.329 -0.047 0.000 1.377 32 c CB 3.049 45.558 42.510 -0.002 0.000 2.038 32 c HN 0.429 8.690 8.230 0.051 0.000 0.457 33 D N 8.553 128.831 120.400 -0.203 0.000 2.441 33 D HA 0.034 4.451 4.640 -0.371 0.000 0.243 33 D C 0.557 176.898 176.300 0.068 0.000 1.257 33 D CA -0.415 53.445 54.000 -0.233 0.000 1.027 33 D CB -1.759 38.809 40.800 -0.386 0.000 1.084 33 D HN -0.042 8.200 8.370 -0.213 0.000 0.514 34 L N 2.336 123.690 121.223 0.219 0.000 2.275 34 L HA -0.319 4.080 4.340 0.097 0.000 0.215 34 L C 0.987 177.947 176.870 0.150 0.000 1.119 34 L CA 2.180 57.114 54.840 0.158 0.000 0.790 34 L CB -0.576 41.573 42.059 0.150 0.000 0.919 34 L HN -0.599 7.840 8.230 0.349 0.000 0.443 35 S N -3.162 112.675 115.700 0.230 0.000 2.447 35 S HA -0.215 4.394 4.470 0.123 -0.064 0.233 35 S C 0.800 175.476 174.600 0.127 0.000 1.006 35 S CA 3.064 61.371 58.200 0.180 0.000 0.957 35 S CB -0.419 62.942 63.200 0.268 0.000 0.773 35 S HN 0.136 8.640 8.310 0.388 0.038 0.507 36 K N -1.439 119.024 120.400 0.105 0.000 2.477 36 K HA 0.058 4.418 4.320 0.067 0.000 0.208 36 K C 0.064 176.686 176.600 0.037 0.000 1.117 36 K CA 0.426 56.752 56.287 0.064 0.000 1.039 36 K CB 0.834 33.365 32.500 0.051 0.000 0.937 36 K HN -0.452 7.702 8.250 0.114 0.164 0.570 37 L N -0.062 121.185 121.223 0.039 0.000 2.168 37 L HA -0.014 4.334 4.340 0.014 0.000 0.203 37 L C 1.215 178.099 176.870 0.023 0.000 1.078 37 L CA 2.358 57.213 54.840 0.025 0.000 0.780 37 L CB 0.552 42.628 42.059 0.029 0.000 0.939 37 L HN -0.183 7.975 8.230 0.058 0.106 0.451 38 T N -4.284 110.287 114.554 0.028 0.000 3.401 38 T HA -0.021 4.339 4.350 0.016 0.000 0.225 38 T C 0.595 175.306 174.700 0.018 0.000 0.961 38 T CA 0.062 62.174 62.100 0.020 0.000 1.429 38 T CB 1.022 69.902 68.868 0.020 0.000 1.213 38 T HN -0.352 7.911 8.240 0.038 0.000 0.440 39 G N -0.392 108.419 108.800 0.019 0.000 2.579 39 G HA2 -0.151 3.820 3.960 0.019 0.000 0.080 39 G HA3 -0.151 3.813 3.960 0.006 0.000 0.080 39 G C 0.290 175.191 174.900 0.002 0.000 1.040 39 G CA 0.081 45.188 45.100 0.012 0.000 1.118 39 G HN -0.661 7.642 8.290 0.023 0.000 0.485 40 c N 3.951 122.542 118.600 -0.015 0.000 2.413 40 c HA -0.181 4.357 4.570 -0.054 0.000 0.276 40 c C 1.464 175.536 174.090 -0.030 0.000 1.248 40 c CA 2.515 58.822 56.329 -0.037 0.000 1.742 40 c CB -0.922 41.560 42.510 -0.045 0.000 2.017 40 c HN 0.418 8.640 8.230 -0.013 0.000 0.481 41 K N -1.240 119.151 120.400 -0.016 0.000 2.280 41 K HA -0.293 4.018 4.320 -0.016 0.000 0.202 41 K C 2.304 178.905 176.600 0.001 0.000 1.047 41 K CA 2.368 58.649 56.287 -0.009 0.000 0.942 41 K CB -0.462 32.036 32.500 -0.004 0.000 0.739 41 K HN -0.405 8.027 8.250 -0.012 -0.189 0.457 42 G N -2.013 106.795 108.800 0.013 0.000 2.442 42 G HA2 -0.226 3.756 3.960 0.038 0.000 0.219 42 G HA3 -0.226 3.762 3.960 0.046 0.000 0.219 42 G C 0.467 175.387 174.900 0.033 0.000 1.141 42 G CA 1.785 46.906 45.100 0.034 0.000 0.763 42 G HN -0.317 7.814 8.290 0.010 0.165 0.554 43 K N -2.760 117.651 120.400 0.017 0.000 2.474 43 K HA 0.100 4.424 4.320 0.006 0.000 0.204 43 K C -0.430 176.164 176.600 -0.011 0.000 1.220 43 K CA -0.354 55.938 56.287 0.009 0.000 0.966 43 K CB 2.568 35.085 32.500 0.029 0.000 1.049 43 K HN -0.782 7.473 8.250 0.008 0.000 0.554 44 G N -0.626 108.160 108.800 -0.024 0.000 3.345 44 G HA2 -0.126 3.819 3.960 -0.024 0.000 0.199 44 G HA3 -0.126 3.816 3.960 -0.031 0.000 0.199 44 G C -1.396 173.472 174.900 -0.053 0.000 1.057 44 G CA 0.261 45.342 45.100 -0.032 0.000 0.865 44 G HN -0.222 8.054 8.290 -0.024 0.000 0.449 45 G N 0.725 109.474 108.800 -0.084 0.000 2.795 45 G HA2 -0.324 3.696 3.960 -0.169 0.000 0.664 45 G HA3 -0.324 3.579 3.960 -0.095 0.000 0.664 45 G C -1.688 173.135 174.900 -0.129 0.000 1.381 45 G CA -0.017 45.011 45.100 -0.121 0.000 0.853 45 G HN -0.317 7.921 8.290 -0.086 0.000 0.545 46 E N -1.234 118.874 120.200 -0.153 0.000 2.311 46 E HA 0.263 4.552 4.350 -0.100 0.000 0.281 46 E C -1.486 175.047 176.600 -0.112 0.000 0.905 46 E CA -0.858 55.459 56.400 -0.137 0.000 0.778 46 E CB 3.580 33.165 29.700 -0.191 0.000 1.240 46 E HN -0.072 8.185 8.360 -0.171 0.000 0.410 47 c N 5.871 124.426 118.600 -0.074 0.000 2.415 47 c HA 0.507 5.247 4.570 -0.055 -0.204 0.369 47 c C -0.316 173.746 174.090 -0.047 0.000 1.279 47 c CA -0.329 55.967 56.329 -0.054 0.000 1.886 47 c CB -0.898 41.589 42.510 -0.038 0.000 2.468 47 c HN 0.609 8.800 8.230 -0.066 0.000 0.553 48 N N 5.439 124.116 118.700 -0.038 0.000 2.321 48 N HA 0.468 5.197 4.740 -0.019 0.000 0.290 48 N C -2.714 172.789 175.510 -0.011 0.000 1.212 48 N CA -1.767 51.270 53.050 -0.022 0.000 0.767 48 N CB 4.007 42.483 38.487 -0.018 0.000 1.494 48 N HN -0.125 8.232 8.380 -0.039 0.000 0.479 49 P HA 0.078 4.496 4.420 -0.003 0.000 0.271 49 P C 0.679 177.981 177.300 0.003 0.000 1.233 49 P CA -0.146 62.954 63.100 -0.001 0.000 0.789 49 P CB 0.898 32.599 31.700 0.002 0.000 0.951 50 L N -0.901 120.324 121.223 0.003 0.000 2.265 50 L HA -0.256 4.088 4.340 0.005 0.000 0.215 50 L C 0.493 177.368 176.870 0.008 0.000 1.117 50 L CA 2.320 57.163 54.840 0.005 0.000 0.782 50 L CB -0.582 41.479 42.059 0.004 0.000 0.914 50 L HN 0.333 8.564 8.230 0.001 0.000 0.441 51 D N -3.703 116.702 120.400 0.009 0.000 2.219 51 D HA -0.077 4.569 4.640 0.010 0.000 0.205 51 D C 0.344 176.653 176.300 0.015 0.000 0.970 51 D CA 1.586 55.593 54.000 0.011 0.000 0.851 51 D CB -0.221 40.585 40.800 0.009 0.000 0.943 51 D HN -0.137 8.193 8.370 0.007 0.043 0.488 52 R N 0.026 120.536 120.500 0.018 0.000 2.198 52 R HA 0.154 4.511 4.340 0.027 0.000 0.339 52 R C -1.074 175.245 176.300 0.032 0.000 1.020 52 R CA -0.620 55.496 56.100 0.026 0.000 0.864 52 R CB 0.329 30.646 30.300 0.028 0.000 1.105 52 R HN -0.617 7.512 8.270 0.014 0.149 0.463 53 Q N 3.619 123.441 119.800 0.036 0.000 2.281 53 Q HA -0.057 4.304 4.340 0.036 0.000 0.267 53 Q C -0.849 175.189 176.000 0.064 0.000 1.053 53 Q CA 1.204 57.032 55.803 0.042 0.000 0.905 53 Q CB -0.285 28.474 28.738 0.036 0.000 1.195 53 Q HN 0.336 8.627 8.270 0.034 0.000 0.398 54 c N 4.783 123.425 118.600 0.069 0.000 3.347 54 c HA 0.548 5.209 4.570 0.151 0.000 0.116 54 c C -1.365 172.786 174.090 0.101 0.000 2.669 54 c CA -0.076 56.317 56.329 0.106 0.000 0.869 54 c CB 1.590 44.149 42.510 0.082 0.000 1.520 54 c HN 0.677 8.937 8.230 0.051 0.000 0.648 55 K N -0.191 120.244 120.400 0.060 0.000 2.556 55 K HA 0.179 4.533 4.320 0.058 0.000 0.274 55 K C -3.109 173.501 176.600 0.016 0.000 0.966 55 K CA -0.029 56.286 56.287 0.047 0.000 0.865 55 K CB 3.162 35.694 32.500 0.054 0.000 1.444 55 K HN 0.043 8.313 8.250 0.034 0.000 0.433 56 E N 2.255 122.465 120.200 0.016 0.000 2.256 56 E HA 0.135 4.485 4.350 -0.001 0.000 0.268 56 E C -1.910 174.692 176.600 0.004 0.000 0.877 56 E CA -1.093 55.311 56.400 0.006 0.000 0.757 56 E CB 2.227 31.933 29.700 0.010 0.000 1.183 56 E HN 0.067 8.442 8.360 0.025 0.000 0.418 57 L N 7.045 128.266 121.223 -0.004 0.000 2.680 57 L HA 0.382 4.723 4.340 0.000 0.000 0.260 57 L C -1.323 175.543 176.870 -0.007 0.000 0.975 57 L CA 0.402 55.240 54.840 -0.005 0.000 0.920 57 L CB 1.955 44.008 42.059 -0.010 0.000 1.234 57 L HN 0.482 8.708 8.230 -0.007 0.000 0.429 58 Q N 5.708 125.506 119.800 -0.003 0.000 2.500 58 Q HA -0.267 4.070 4.340 -0.005 0.000 0.213 58 Q C -0.085 175.912 176.000 -0.005 0.000 0.974 58 Q CA 2.193 57.993 55.803 -0.004 0.000 0.918 58 Q CB -0.423 28.314 28.738 -0.001 0.000 0.980 58 Q HN 0.505 8.774 8.270 -0.001 0.000 0.505 59 A N -0.961 121.856 122.820 -0.006 0.000 1.969 59 A HA -0.127 4.191 4.320 -0.004 0.000 0.218 59 A C 0.314 177.893 177.584 -0.008 0.000 1.169 59 A CA 1.965 53.999 52.037 -0.006 0.000 0.635 59 A CB -0.315 18.682 19.000 -0.005 0.000 0.810 59 A HN 0.229 8.298 8.150 -0.006 0.077 0.445 60 E N -4.908 115.284 120.200 -0.012 0.000 2.879 60 E HA 0.030 4.372 4.350 -0.012 0.000 0.206 60 E C 1.516 178.106 176.600 -0.017 0.000 0.969 60 E CA 0.640 57.031 56.400 -0.015 0.000 1.496 60 E CB 2.268 31.956 29.700 -0.020 0.000 1.454 60 E HN -0.470 7.882 8.360 -0.014 0.000 0.750 61 S N 0.784 116.472 115.700 -0.020 0.000 2.507 61 S HA -0.138 4.319 4.470 -0.022 0.000 0.235 61 S C 1.216 175.807 174.600 -0.014 0.000 0.988 61 S CA 2.533 60.721 58.200 -0.020 0.000 0.944 61 S CB -0.045 63.141 63.200 -0.025 0.000 0.762 61 S HN -0.239 8.058 8.310 -0.021 0.000 0.526 62 A N 1.638 124.451 122.820 -0.011 0.000 2.076 62 A HA -0.139 4.177 4.320 -0.007 0.000 0.220 62 A C 0.422 178.002 177.584 -0.007 0.000 1.160 62 A CA 1.897 53.929 52.037 -0.007 0.000 0.653 62 A CB -0.256 18.740 19.000 -0.006 0.000 0.801 62 A HN 0.186 8.271 8.150 -0.011 0.059 0.455 63 S N -4.211 111.484 115.700 -0.008 0.000 2.809 63 S HA 0.126 4.592 4.470 -0.007 0.000 0.248 63 S C 0.015 174.610 174.600 -0.009 0.000 1.071 63 S CA -0.742 57.453 58.200 -0.008 0.000 1.059 63 S CB 0.315 63.511 63.200 -0.007 0.000 0.923 63 S HN -0.729 7.541 8.310 -0.010 0.034 0.516 64 c N 1.676 120.269 118.600 -0.011 0.000 2.500 64 c HA 0.028 4.590 4.570 -0.013 0.000 0.273 64 c C 0.742 174.826 174.090 -0.010 0.000 1.428 64 c CA 1.169 57.491 56.329 -0.013 0.000 1.766 64 c CB -0.484 42.016 42.510 -0.017 0.000 1.817 64 c HN 0.064 8.203 8.230 -0.011 0.084 0.543 65 G N 0.367 109.162 108.800 -0.008 0.000 2.846 65 G HA2 -0.525 3.432 3.960 -0.005 0.000 0.317 65 G HA3 -0.525 3.431 3.960 -0.006 0.000 0.317 65 G C -0.346 174.550 174.900 -0.006 0.000 1.210 65 G CA 1.004 46.101 45.100 -0.006 0.000 0.972 65 G HN -0.070 8.166 8.290 -0.008 0.049 0.567 66 K N 6.915 127.312 120.400 -0.006 0.000 2.166 66 K HA -0.183 4.134 4.320 -0.004 0.000 0.273 66 K C -0.348 176.247 176.600 -0.008 0.000 1.095 66 K CA -0.777 55.507 56.287 -0.006 0.000 0.985 66 K CB -0.717 31.780 32.500 -0.005 0.000 1.172 66 K HN 0.006 8.252 8.250 -0.006 0.000 0.401 67 G N 5.415 114.210 108.800 -0.008 0.000 2.742 67 G HA2 -0.184 3.794 3.960 -0.007 0.000 0.257 67 G HA3 -0.184 3.739 3.960 -0.012 0.029 0.257 67 G C 0.469 175.361 174.900 -0.014 0.000 1.143 67 G CA -0.391 44.703 45.100 -0.010 0.000 1.064 67 G HN -0.296 7.991 8.290 -0.006 0.000 0.529 68 Q N -1.972 117.822 119.800 -0.011 0.000 2.292 68 Q HA -0.138 4.297 4.340 -0.015 -0.104 0.235 68 Q C -0.805 175.187 176.000 -0.013 0.000 0.910 68 Q CA -0.366 55.430 55.803 -0.012 0.000 0.952 68 Q CB -0.626 28.108 28.738 -0.008 0.000 1.089 68 Q HN 0.162 8.427 8.270 -0.008 0.000 0.431 69 K N 0.430 120.820 120.400 -0.018 0.000 2.473 69 K HA 0.247 4.558 4.320 -0.015 0.000 0.246 69 K C -1.790 174.786 176.600 -0.039 0.000 1.011 69 K CA -1.849 54.426 56.287 -0.020 0.000 0.984 69 K CB -0.726 31.767 32.500 -0.012 0.000 1.250 69 K HN -0.765 7.305 8.250 -0.018 0.169 0.454 70 c N 4.650 123.224 118.600 -0.043 0.000 2.629 70 c HA 0.050 4.741 4.570 -0.079 -0.169 0.410 70 c C -0.422 173.612 174.090 -0.093 0.000 1.339 70 c CA 1.140 57.429 56.329 -0.067 0.000 1.810 70 c CB -1.065 41.413 42.510 -0.053 0.000 2.549 70 c HN -0.016 8.196 8.230 -0.030 0.000 0.589 71 c N 8.538 127.038 118.600 -0.166 0.000 2.498 71 c HA 0.447 4.897 4.570 -0.201 0.000 0.316 71 c C -2.017 171.816 174.090 -0.428 0.000 1.209 71 c CA -1.228 54.931 56.329 -0.284 0.000 1.518 71 c CB 2.440 44.747 42.510 -0.338 0.000 2.147 71 c HN 0.506 8.633 8.230 -0.171 0.000 0.483 72 V N 0.311 119.941 119.914 -0.475 0.000 3.120 72 V HA 0.184 3.984 4.120 -0.533 0.000 0.303 72 V C -2.415 173.473 176.094 -0.343 0.000 1.238 72 V CA -0.525 61.522 62.300 -0.421 0.000 1.008 72 V CB 2.251 33.979 31.823 -0.158 0.000 1.064 72 V HN 0.132 8.096 8.190 -0.377 0.000 0.434 73 W N 2.935 124.270 121.300 0.058 0.000 3.165 73 W HA 0.354 5.055 4.660 0.069 0.000 0.351 73 W C -0.822 175.753 176.519 0.094 0.000 1.164 73 W CA -1.891 55.501 57.345 0.078 0.000 1.074 73 W CB 0.876 30.388 29.460 0.087 0.000 1.499 73 W HN -0.108 8.047 8.180 -0.041 0.000 0.600 74 L N 0.159 121.606 121.223 0.373 0.000 2.017 74 L HA -0.242 4.218 4.340 0.199 0.000 0.208 74 L C 0.099 177.061 176.870 0.153 0.000 1.073 74 L CA 1.940 56.919 54.840 0.230 0.000 0.745 74 L CB -0.136 42.042 42.059 0.199 0.000 0.894 74 L HN 0.043 8.522 8.230 0.415 0.000 0.432 75 H N 0.000 119.179 119.070 0.182 0.000 2.539 75 H HA 0.000 4.604 4.556 0.080 0.000 0.296 75 H CA 0.000 56.130 56.048 0.136 0.000 1.023 75 H CB 0.000 29.847 29.762 0.142 0.000 1.292 75 H HN 0.000 8.613 8.280 0.555 0.000 0.496