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 2ksk_1_A DATA FIRST_RESID 1 DATA SEQUENCE HTPTPTPIcK SRSHEYKGRc IQDMDcNAAc VKESESYTGG FcNGRPPFKQ DATA SEQUENCE cFcTKPcKRE RAAATLRWPG L 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 H HA 0.000 4.542 4.556 -0.024 0.000 0.000 1 H C 0.000 175.313 175.328 -0.026 0.000 0.000 1 H CA 0.000 56.033 56.048 -0.025 0.000 0.000 1 H CB 0.000 29.743 29.762 -0.032 0.000 0.000 2 T N 1.535 116.072 114.554 -0.029 0.000 3.429 2 T HA -0.204 4.122 4.350 -0.040 0.000 0.417 2 T C -1.327 173.339 174.700 -0.057 0.000 0.767 2 T CA 0.221 62.280 62.100 -0.067 0.000 2.141 2 T CB -0.535 68.259 68.868 -0.124 0.000 1.699 2 T HN 0.063 8.311 8.240 0.013 0.000 0.685 3 P HA 0.046 4.456 4.420 -0.017 0.000 0.234 3 P C -1.477 175.804 177.300 -0.032 0.000 1.167 3 P CA 0.660 63.747 63.100 -0.021 0.000 0.763 3 P CB 0.338 32.030 31.700 -0.013 0.000 0.835 4 T N -5.761 108.773 114.554 -0.033 0.000 2.843 4 T HA 0.148 4.479 4.350 -0.032 0.000 0.337 4 T C -2.450 172.233 174.700 -0.028 0.000 1.754 4 T CA -2.481 59.601 62.100 -0.030 0.000 1.052 4 T CB -0.153 68.699 68.868 -0.026 0.000 1.588 4 T HN -0.811 7.334 8.240 -0.034 0.075 0.493 5 P HA 0.018 4.423 4.420 -0.025 0.000 0.226 5 P C -1.010 176.281 177.300 -0.015 0.000 1.153 5 P CA 0.663 63.751 63.100 -0.021 0.000 0.777 5 P CB 0.312 32.002 31.700 -0.017 0.000 0.794 6 T N -4.000 110.546 114.554 -0.013 0.000 2.853 6 T HA 0.271 4.615 4.350 -0.010 0.000 0.311 6 T C -2.923 171.772 174.700 -0.009 0.000 1.307 6 T CA -3.654 58.440 62.100 -0.009 0.000 1.019 6 T CB 1.427 70.292 68.868 -0.005 0.000 1.264 6 T HN -0.781 7.397 8.240 -0.014 0.053 0.497 7 P HA 0.013 4.427 4.420 -0.010 0.000 0.270 7 P C -1.942 175.356 177.300 -0.003 0.000 1.242 7 P CA -0.244 62.852 63.100 -0.007 0.000 0.768 7 P CB 0.250 31.947 31.700 -0.006 0.000 0.820 8 I N 2.125 122.690 120.570 -0.007 0.000 2.433 8 I HA 0.238 4.536 4.170 0.011 -0.122 0.292 8 I C -0.118 175.997 176.117 -0.005 0.000 1.001 8 I CA -2.619 58.681 61.300 -0.001 0.000 1.119 8 I CB 1.858 39.853 38.000 -0.009 0.000 1.289 8 I HN -0.203 7.999 8.210 -0.013 0.000 0.438 9 c N 6.475 125.086 118.600 0.017 0.000 2.771 9 c HA 0.472 5.037 4.570 -0.008 0.000 0.333 9 c C -1.533 172.583 174.090 0.043 0.000 1.267 9 c CA -1.984 54.358 56.329 0.021 0.000 1.721 9 c CB 3.262 45.796 42.510 0.040 0.000 2.222 9 c HN 0.930 9.181 8.230 0.034 0.000 0.485 10 K N 0.075 120.486 120.400 0.018 0.000 2.422 10 K HA 0.846 5.411 4.320 0.094 -0.188 0.251 10 K C -1.611 175.088 176.600 0.165 0.000 0.933 10 K CA -1.485 54.804 56.287 0.003 0.000 0.798 10 K CB 2.898 35.200 32.500 -0.331 0.000 1.238 10 K HN 0.106 8.357 8.250 0.001 0.000 0.428 11 S N 0.917 116.836 115.700 0.365 0.000 2.541 11 S HA 0.223 4.986 4.470 0.488 0.000 0.271 11 S C -1.867 172.901 174.600 0.281 0.000 1.133 11 S CA -0.828 57.625 58.200 0.422 0.000 0.876 11 S CB 2.977 66.417 63.200 0.400 0.000 1.105 11 S HN 1.032 9.438 8.310 0.338 0.106 0.470 12 R N 2.966 123.460 120.500 -0.010 0.000 2.410 12 R HA 0.321 4.251 4.340 -0.684 0.000 0.288 12 R C -1.166 174.834 176.300 -0.499 0.000 1.051 12 R CA -0.927 54.866 56.100 -0.511 0.000 1.021 12 R CB 1.011 30.917 30.300 -0.656 0.000 1.032 12 R HN 0.198 8.539 8.270 0.119 0.000 0.481 13 S N 2.437 117.820 115.700 -0.529 0.000 2.647 13 S HA 0.143 4.299 4.470 -0.523 0.000 0.284 13 S C -1.049 173.095 174.600 -0.760 0.000 1.134 13 S CA -0.931 56.949 58.200 -0.533 0.000 1.027 13 S CB 0.955 63.989 63.200 -0.277 0.000 1.180 13 S HN 0.392 8.423 8.310 -0.466 0.000 0.521 14 H N -0.600 118.446 119.070 -0.039 0.000 3.074 14 H HA 0.283 4.809 4.556 -0.049 0.000 0.227 14 H C -1.415 173.903 175.328 -0.016 0.000 1.365 14 H CA 0.526 56.555 56.048 -0.031 0.000 1.078 14 H CB 0.258 30.009 29.762 -0.017 0.000 2.347 14 H HN 0.126 8.339 8.280 -0.112 0.000 0.567 15 E N -0.778 119.454 120.200 0.053 0.000 2.895 15 E HA 0.006 4.383 4.350 0.044 0.000 0.254 15 E C -1.042 175.590 176.600 0.055 0.000 1.139 15 E CA 1.224 57.659 56.400 0.059 0.000 1.832 15 E CB 1.486 31.236 29.700 0.083 0.000 2.683 15 E HN -0.098 8.264 8.360 0.003 0.000 1.040 16 Y N 1.132 121.397 120.300 -0.058 0.000 2.839 16 Y HA 0.027 4.548 4.550 -0.048 0.000 0.361 16 Y C -2.205 173.648 175.900 -0.078 0.000 1.008 16 Y CA -0.225 57.839 58.100 -0.061 0.000 1.534 16 Y CB 0.609 39.035 38.460 -0.057 0.000 1.395 16 Y HN -0.339 8.022 8.280 0.134 0.000 0.534 17 K N -2.746 117.604 120.400 -0.083 0.000 2.920 17 K HA 0.343 4.662 4.320 -0.078 -0.046 0.175 17 K C -1.288 175.246 176.600 -0.110 0.000 1.099 17 K CA -1.347 54.881 56.287 -0.099 0.000 0.939 17 K CB -0.371 32.047 32.500 -0.136 0.000 1.148 17 K HN -0.547 7.576 8.250 -0.086 0.076 0.613 18 G N -0.606 108.108 108.800 -0.145 0.000 2.593 18 G HA2 0.086 4.110 3.960 -0.068 0.000 0.189 18 G HA3 0.086 3.952 3.960 -0.156 0.000 0.189 18 G C -1.784 173.049 174.900 -0.111 0.000 1.560 18 G CA 0.137 45.164 45.100 -0.122 0.000 0.648 18 G HN 0.094 8.262 8.290 -0.203 0.000 1.097 19 R N -0.784 119.611 120.500 -0.175 0.000 2.545 19 R HA 0.314 4.615 4.340 -0.064 0.000 0.289 19 R C -1.861 174.345 176.300 -0.157 0.000 1.327 19 R CA -0.349 55.670 56.100 -0.135 0.000 1.040 19 R CB 0.790 31.005 30.300 -0.142 0.000 1.176 19 R HN -0.372 7.740 8.270 -0.264 0.000 0.518 20 c N 3.212 121.769 118.600 -0.072 0.000 3.199 20 c HA 0.236 4.792 4.570 -0.024 0.000 0.392 20 c C -2.720 171.382 174.090 0.021 0.000 1.050 20 c CA -0.447 55.867 56.329 -0.024 0.000 1.222 20 c CB 1.905 44.418 42.510 0.005 0.000 1.595 20 c HN 0.388 8.597 8.230 -0.036 0.000 0.560 21 I N 0.856 121.444 120.570 0.030 0.000 4.338 21 I HA 0.254 4.451 4.170 0.045 0.000 0.329 21 I C -0.517 175.623 176.117 0.038 0.000 1.378 21 I CA -0.672 60.650 61.300 0.037 0.000 1.170 21 I CB -0.385 37.632 38.000 0.029 0.000 1.206 21 I HN 0.309 8.536 8.210 0.029 0.000 0.432 22 Q N 1.634 121.456 119.800 0.036 0.000 2.372 22 Q HA 0.063 4.411 4.340 0.012 0.000 0.259 22 Q C -0.231 175.762 176.000 -0.012 0.000 0.993 22 Q CA -0.545 55.266 55.803 0.015 0.000 0.854 22 Q CB 0.492 29.237 28.738 0.011 0.000 1.231 22 Q HN -0.632 7.665 8.270 0.045 0.000 0.462 23 D N 5.796 126.169 120.400 -0.046 0.000 2.123 23 D HA -0.362 4.313 4.640 -0.094 -0.092 0.196 23 D C 1.563 177.676 176.300 -0.312 0.000 0.992 23 D CA 3.540 57.435 54.000 -0.176 0.000 0.833 23 D CB -0.060 40.613 40.800 -0.212 0.000 0.954 23 D HN 0.623 8.983 8.370 -0.015 0.000 0.455 24 M N -0.895 118.569 119.600 -0.227 0.000 2.080 24 M HA -0.448 3.863 4.480 -0.281 0.000 0.260 24 M C 1.553 177.763 176.300 -0.150 0.000 1.068 24 M CA 4.231 59.410 55.300 -0.202 0.000 1.109 24 M CB -0.181 32.347 32.600 -0.120 0.000 1.342 24 M HN -0.284 7.904 8.290 -0.156 0.009 0.405 25 D N -0.750 119.599 120.400 -0.086 0.000 2.097 25 D HA -0.245 4.345 4.640 -0.083 0.000 0.195 25 D C 2.166 178.415 176.300 -0.086 0.000 0.989 25 D CA 3.100 57.067 54.000 -0.056 0.000 0.827 25 D CB -0.708 40.115 40.800 0.038 0.000 0.966 25 D HN -0.425 7.907 8.370 -0.064 0.000 0.456 26 c N -1.180 117.410 118.600 -0.018 0.000 2.410 26 c HA -0.315 4.312 4.570 0.095 0.000 0.281 26 c C 1.997 176.037 174.090 -0.084 0.000 1.318 26 c CA 3.918 60.255 56.329 0.014 0.000 1.776 26 c CB -1.525 41.025 42.510 0.068 0.000 1.942 26 c HN -0.080 8.146 8.230 -0.006 0.000 0.508 27 N N 0.132 118.742 118.700 -0.149 0.000 2.109 27 N HA -0.283 4.407 4.740 -0.086 -0.002 0.188 27 N C 1.313 176.752 175.510 -0.118 0.000 1.034 27 N CA 3.740 56.704 53.050 -0.142 0.000 0.846 27 N CB -0.027 38.324 38.487 -0.227 0.000 1.010 27 N HN -0.258 7.876 8.380 -0.182 0.137 0.425 28 A N -1.019 121.715 122.820 -0.143 0.000 1.972 28 A HA -0.201 4.061 4.320 -0.098 0.000 0.219 28 A C 1.998 179.465 177.584 -0.195 0.000 1.169 28 A CA 2.710 54.664 52.037 -0.138 0.000 0.635 28 A CB -0.796 18.125 19.000 -0.131 0.000 0.810 28 A HN -0.426 7.633 8.150 -0.152 0.000 0.446 29 A N -2.675 119.954 122.820 -0.319 0.000 1.908 29 A HA -0.410 3.587 4.320 -0.538 0.000 0.218 29 A C 1.338 178.766 177.584 -0.261 0.000 1.181 29 A CA 3.138 54.873 52.037 -0.504 0.000 0.627 29 A CB -0.581 17.802 19.000 -1.027 0.000 0.818 29 A HN 0.098 8.045 8.150 -0.304 0.020 0.445 30 c N -2.195 116.306 118.600 -0.165 0.000 2.473 30 c HA -0.279 4.219 4.570 -0.121 0.000 0.279 30 c C 1.967 176.054 174.090 -0.005 0.000 1.250 30 c CA 3.569 59.839 56.329 -0.100 0.000 1.713 30 c CB -1.668 40.775 42.510 -0.112 0.000 2.066 30 c HN -0.595 7.538 8.230 -0.162 0.000 0.474 31 V N -1.965 117.953 119.914 0.008 0.000 2.546 31 V HA -0.260 4.116 4.120 0.098 -0.197 0.254 31 V C 1.381 177.483 176.094 0.012 0.000 1.076 31 V CA 2.097 64.420 62.300 0.039 0.000 1.087 31 V CB -1.117 30.715 31.823 0.016 0.000 0.674 31 V HN -0.308 7.870 8.190 -0.020 0.000 0.470 32 K N -2.966 117.414 120.400 -0.034 0.000 2.323 32 K HA -0.065 4.242 4.320 -0.022 0.000 0.197 32 K C 1.260 177.845 176.600 -0.025 0.000 1.043 32 K CA 1.097 57.359 56.287 -0.042 0.000 0.997 32 K CB 0.210 32.660 32.500 -0.085 0.000 0.807 32 K HN -0.406 7.669 8.250 -0.069 0.133 0.497 33 E N -1.372 118.815 120.200 -0.022 0.000 2.076 33 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 33 E C 0.672 177.309 176.600 0.060 0.000 0.979 33 E CA 1.780 58.185 56.400 0.007 0.000 0.807 33 E CB 0.830 30.524 29.700 -0.009 0.000 0.761 33 E HN -0.273 7.924 8.360 -0.038 0.140 0.454 34 S N -2.691 113.077 115.700 0.113 0.000 2.837 34 S HA 0.298 4.829 4.470 0.103 0.000 0.314 34 S C -1.450 173.208 174.600 0.097 0.000 1.098 34 S CA -1.312 56.975 58.200 0.146 0.000 0.903 34 S CB 1.376 64.762 63.200 0.310 0.000 1.310 34 S HN -0.209 8.172 8.310 0.118 0.000 0.581 35 E N -2.210 118.023 120.200 0.055 0.000 2.641 35 E HA 0.179 4.546 4.350 0.029 0.000 0.224 35 E C 0.251 176.835 176.600 -0.027 0.000 0.951 35 E CA 0.348 56.757 56.400 0.016 0.000 1.102 35 E CB 0.768 30.471 29.700 0.004 0.000 1.091 35 E HN 0.154 8.541 8.360 0.044 0.000 0.507 36 S N -0.774 114.868 115.700 -0.097 0.000 2.475 36 S HA -0.029 4.355 4.470 -0.143 0.000 0.224 36 S C -0.918 173.532 174.600 -0.250 0.000 1.042 36 S CA 1.037 59.099 58.200 -0.230 0.000 0.935 36 S CB 0.519 63.480 63.200 -0.398 0.000 0.801 36 S HN -0.035 8.232 8.310 -0.071 0.000 0.509 37 Y N -2.323 117.989 120.300 0.020 0.000 2.335 37 Y HA -0.019 4.610 4.550 0.032 -0.060 0.331 37 Y C -0.557 175.354 175.900 0.019 0.000 1.094 37 Y CA -0.103 58.013 58.100 0.026 0.000 1.253 37 Y CB 0.620 39.101 38.460 0.034 0.000 1.203 37 Y HN -0.621 7.641 8.280 -0.030 0.000 0.508 38 T N 3.903 118.555 114.554 0.164 0.000 3.293 38 T HA 0.135 4.535 4.350 0.083 0.000 0.276 38 T C -0.582 174.180 174.700 0.103 0.000 1.003 38 T CA -1.572 60.587 62.100 0.099 0.000 0.916 38 T CB -0.853 68.051 68.868 0.059 0.000 1.134 38 T HN 0.286 8.631 8.240 0.176 0.000 0.530 39 G N -1.011 107.869 108.800 0.133 0.000 2.321 39 G HA2 0.148 4.270 3.960 0.077 0.000 0.296 39 G HA3 0.148 4.200 3.960 0.154 0.000 0.296 39 G C -2.576 172.405 174.900 0.135 0.000 1.287 39 G CA 0.601 45.775 45.100 0.124 0.000 0.846 39 G HN -0.674 7.649 8.290 0.176 0.072 0.508 40 G N -2.138 106.777 108.800 0.193 0.000 2.343 40 G HA2 0.031 4.183 3.960 0.286 0.000 0.298 40 G HA3 0.031 4.071 3.960 0.111 -0.014 0.298 40 G C -3.018 172.026 174.900 0.239 0.000 1.644 40 G CA 0.552 45.786 45.100 0.223 0.000 0.958 40 G HN -0.260 8.317 8.290 0.248 -0.138 0.702 41 F N -1.800 118.192 119.950 0.069 0.000 2.611 41 F HA 0.396 4.954 4.527 0.051 0.000 0.324 41 F C -1.270 174.589 175.800 0.099 0.000 1.061 41 F CA -2.805 55.235 58.000 0.067 0.000 0.954 41 F CB 4.432 43.461 39.000 0.048 0.000 1.301 41 F HN -0.122 8.446 8.300 0.447 0.000 0.482 42 c N 0.293 119.031 118.600 0.230 0.000 2.411 42 c HA 0.182 4.854 4.570 0.170 0.000 0.330 42 c C -1.573 172.622 174.090 0.174 0.000 1.224 42 c CA -0.510 55.920 56.329 0.168 0.000 1.770 42 c CB 0.711 43.282 42.510 0.102 0.000 2.297 42 c HN 0.261 8.738 8.230 0.192 -0.132 0.507 43 N N 3.733 122.520 118.700 0.146 0.000 2.287 43 N HA 0.170 4.978 4.740 0.114 0.000 0.289 43 N C -1.395 174.167 175.510 0.087 0.000 1.066 43 N CA -0.397 52.727 53.050 0.123 0.000 0.841 43 N CB 4.538 43.113 38.487 0.148 0.000 1.599 43 N HN 0.302 8.761 8.380 0.132 0.000 0.476 44 G N 0.810 109.651 108.800 0.068 0.000 2.356 44 G HA2 0.277 4.269 3.960 0.053 0.000 0.312 44 G HA3 0.277 4.263 3.960 0.043 0.000 0.312 44 G C -1.519 173.405 174.900 0.039 0.000 1.096 44 G CA -0.271 44.859 45.100 0.050 0.000 0.950 44 G HN 0.255 8.585 8.290 0.068 0.000 0.428 45 R N 3.402 123.923 120.500 0.035 0.000 2.774 45 R HA 0.400 4.745 4.340 0.008 0.000 0.272 45 R C -2.693 173.600 176.300 -0.011 0.000 1.000 45 R CA -3.440 52.671 56.100 0.017 0.000 0.906 45 R CB 1.063 31.384 30.300 0.035 0.000 1.227 45 R HN -0.239 8.057 8.270 0.044 0.000 0.468 46 P HA 0.187 4.499 4.420 -0.181 0.000 0.271 46 P C -1.578 175.672 177.300 -0.083 0.000 1.218 46 P CA -1.102 61.933 63.100 -0.108 0.000 0.780 46 P CB -0.358 31.284 31.700 -0.097 0.000 0.901 47 P HA -0.059 4.127 4.420 -0.391 0.000 0.215 47 P C -0.866 176.057 177.300 -0.628 0.000 1.157 47 P CA 1.279 64.108 63.100 -0.452 0.000 0.859 47 P CB 0.495 31.852 31.700 -0.571 0.000 0.786 48 F N -1.865 118.076 119.950 -0.014 0.000 2.575 48 F HA 0.162 4.680 4.527 -0.016 0.000 0.330 48 F C 0.031 175.818 175.800 -0.022 0.000 1.056 48 F CA -1.584 56.404 58.000 -0.020 0.000 0.964 48 F CB 1.260 40.243 39.000 -0.028 0.000 1.258 48 F HN -0.779 7.569 8.300 0.079 0.000 0.484 49 K N 0.116 120.616 120.400 0.166 0.000 2.455 49 K HA -0.161 4.290 4.320 0.065 -0.092 0.269 49 K C -1.436 175.198 176.600 0.057 0.000 0.972 49 K CA 1.512 57.849 56.287 0.083 0.000 0.938 49 K CB 0.273 32.808 32.500 0.058 0.000 0.931 49 K HN 0.249 8.616 8.250 0.195 0.000 0.507 50 Q N -1.345 118.473 119.800 0.029 0.000 2.416 50 Q HA 0.314 4.631 4.340 -0.039 0.000 0.281 50 Q C -2.799 173.193 176.000 -0.014 0.000 1.067 50 Q CA -1.274 54.516 55.803 -0.022 0.000 0.809 50 Q CB 4.109 32.812 28.738 -0.059 0.000 1.418 50 Q HN 0.474 8.771 8.270 0.045 0.000 0.411 51 c N 2.010 120.574 118.600 -0.061 0.000 2.382 51 c HA 0.314 4.932 4.570 0.081 0.000 0.327 51 c C -1.947 172.096 174.090 -0.078 0.000 1.250 51 c CA -1.048 55.284 56.329 0.004 0.000 1.707 51 c CB 1.125 43.674 42.510 0.065 0.000 2.272 51 c HN 0.295 8.459 8.230 -0.111 0.000 0.506 52 F N 6.830 126.791 119.950 0.018 0.000 2.520 52 F HA 0.388 4.878 4.527 -0.063 0.000 0.322 52 F C -1.387 174.398 175.800 -0.025 0.000 1.103 52 F CA -1.985 56.007 58.000 -0.013 0.000 0.926 52 F CB 4.215 43.230 39.000 0.024 0.000 1.154 52 F HN 0.524 8.974 8.300 0.249 0.000 0.453 53 c N 3.237 121.960 118.600 0.206 0.000 2.401 53 c HA 0.432 5.122 4.570 0.054 -0.088 0.356 53 c C -0.918 173.249 174.090 0.129 0.000 1.192 53 c CA -1.761 54.567 56.329 -0.002 0.000 2.028 53 c CB 2.503 44.709 42.510 -0.507 0.000 2.344 53 c HN 0.805 9.193 8.230 0.263 0.000 0.525 54 T N -2.287 112.381 114.554 0.190 0.000 2.876 54 T HA 0.878 5.533 4.350 0.210 -0.179 0.289 54 T C -1.541 173.340 174.700 0.303 0.000 1.014 54 T CA -1.701 60.535 62.100 0.226 0.000 0.986 54 T CB 2.699 71.661 68.868 0.157 0.000 1.021 54 T HN 0.867 9.082 8.240 0.166 0.125 0.458 55 K N -0.333 120.208 120.400 0.234 0.000 2.512 55 K HA 0.588 5.059 4.320 0.121 -0.078 0.263 55 K C -2.368 174.262 176.600 0.050 0.000 0.966 55 K CA -3.331 53.030 56.287 0.123 0.000 0.851 55 K CB 2.272 34.769 32.500 -0.006 0.000 1.395 55 K HN 0.640 8.897 8.250 0.191 0.107 0.440 56 P HA 0.191 4.737 4.420 0.013 -0.118 0.264 56 P C -0.946 176.350 177.300 -0.007 0.000 1.537 56 P CA -0.595 62.508 63.100 0.005 0.000 1.189 56 P CB -2.028 29.671 31.700 -0.002 0.000 1.687 57 c N 3.491 122.091 118.600 0.001 0.000 2.921 57 c HA -0.113 4.453 4.570 -0.008 0.000 0.270 57 c C -0.111 173.975 174.090 -0.006 0.000 1.509 57 c CA 0.335 56.662 56.329 -0.003 0.000 2.019 57 c CB 0.771 43.283 42.510 0.004 0.000 2.074 57 c HN 0.126 8.362 8.230 0.010 0.000 0.665 58 K N 0.963 121.360 120.400 -0.005 0.000 2.380 58 K HA 0.192 4.508 4.320 -0.007 0.000 0.243 58 K C -0.905 175.693 176.600 -0.004 0.000 1.071 58 K CA -0.653 55.631 56.287 -0.006 0.000 0.942 58 K CB 1.423 33.920 32.500 -0.006 0.000 1.324 58 K HN 0.027 8.275 8.250 -0.003 0.000 0.517 59 R N -0.726 119.771 120.500 -0.004 0.000 3.824 59 R HA -0.332 4.007 4.340 -0.002 0.000 0.502 59 R C -1.064 175.233 176.300 -0.004 0.000 0.241 59 R CA 1.503 57.602 56.100 -0.003 0.000 1.568 59 R CB -0.101 30.198 30.300 -0.001 0.000 1.045 59 R HN 0.134 8.401 8.270 -0.004 0.000 0.545 60 E N -1.978 118.220 120.200 -0.004 0.000 2.329 60 E HA 0.078 4.424 4.350 -0.007 0.000 0.189 60 E C 1.071 177.668 176.600 -0.005 0.000 0.997 60 E CA 1.139 57.536 56.400 -0.005 0.000 1.062 60 E CB 0.770 30.467 29.700 -0.005 0.000 1.260 60 E HN 0.271 8.629 8.360 -0.002 0.000 0.490 61 R N -3.207 117.293 120.500 -0.001 0.000 2.444 61 R HA 0.093 4.432 4.340 -0.002 0.000 0.201 61 R C -0.139 176.162 176.300 0.003 0.000 0.861 61 R CA 0.765 56.866 56.100 0.001 0.000 1.034 61 R CB 0.539 30.844 30.300 0.007 0.000 1.347 61 R HN -0.337 7.933 8.270 0.000 0.000 0.659 62 A N 0.733 123.555 122.820 0.004 0.000 2.745 62 A HA -0.252 4.071 4.320 0.005 0.000 0.296 62 A C -0.725 176.862 177.584 0.005 0.000 1.500 62 A CA 1.959 53.999 52.037 0.004 0.000 0.766 62 A CB -1.670 17.331 19.000 0.002 0.000 1.030 62 A HN 0.439 8.592 8.150 0.004 0.000 0.489 63 A N -3.040 119.785 122.820 0.008 0.000 2.456 63 A HA 0.233 4.558 4.320 0.008 0.000 0.294 63 A C -2.349 175.244 177.584 0.015 0.000 1.057 63 A CA -0.184 51.859 52.037 0.009 0.000 0.623 63 A CB 0.727 19.731 19.000 0.007 0.000 1.338 63 A HN -0.256 7.890 8.150 0.010 0.010 0.464 64 A N -2.366 120.461 122.820 0.013 0.000 2.548 64 A HA 0.621 4.958 4.320 0.028 0.000 0.262 64 A C -1.493 176.093 177.584 0.005 0.000 1.271 64 A CA -0.040 52.006 52.037 0.015 0.000 0.839 64 A CB 1.742 20.747 19.000 0.010 0.000 1.381 64 A HN 0.110 8.265 8.150 0.008 0.000 0.468 65 T N -2.158 112.384 114.554 -0.019 0.000 3.608 65 T HA 0.039 4.364 4.350 -0.043 0.000 0.293 65 T C -1.271 173.369 174.700 -0.101 0.000 0.933 65 T CA 0.191 62.251 62.100 -0.066 0.000 1.081 65 T CB 0.686 69.491 68.868 -0.106 0.000 1.166 65 T HN 0.016 8.246 8.240 -0.016 0.000 0.500 66 L N -1.606 119.546 121.223 -0.118 0.000 0.598 66 L HA -0.325 3.970 4.340 -0.075 0.000 0.356 66 L C -1.422 175.357 176.870 -0.151 0.000 1.008 66 L CA 0.646 55.431 54.840 -0.092 0.000 1.223 66 L CB 0.858 42.906 42.059 -0.018 0.000 0.045 66 L HN -0.246 7.921 8.230 -0.105 0.000 0.093 67 R N -0.001 120.451 120.500 -0.081 0.000 2.573 67 R HA 0.203 4.385 4.340 -0.264 0.000 0.272 67 R C -0.528 175.820 176.300 0.081 0.000 1.009 67 R CA -0.467 55.550 56.100 -0.137 0.000 1.059 67 R CB 0.980 31.155 30.300 -0.208 0.000 1.112 67 R HN -0.015 8.249 8.270 -0.010 0.000 0.517 68 W N -1.298 119.967 121.300 -0.059 0.000 5.566 68 W HA -0.095 4.543 4.660 -0.036 0.000 0.432 68 W C -1.508 174.987 176.519 -0.041 0.000 1.749 68 W CA -0.754 56.567 57.345 -0.040 0.000 0.922 68 W CB -2.180 27.262 29.460 -0.030 0.000 2.934 68 W HN 0.289 8.236 8.180 -0.388 0.000 1.206 69 P HA -0.066 4.383 4.420 0.048 0.000 0.223 69 P C -0.137 177.205 177.300 0.069 0.000 1.151 69 P CA 0.875 64.009 63.100 0.057 0.000 0.787 69 P CB 0.813 32.517 31.700 0.007 0.000 0.788 70 G N -1.781 107.079 108.800 0.100 0.000 2.579 70 G HA2 -0.090 3.914 3.960 0.073 0.000 0.080 70 G HA3 -0.090 3.900 3.960 0.050 0.000 0.080 70 G C -2.199 172.751 174.900 0.084 0.000 1.040 70 G CA -0.343 44.803 45.100 0.077 0.000 1.118 70 G HN -0.500 7.835 8.290 0.135 0.036 0.485 71 L N 0.000 121.255 121.223 0.053 0.000 0.000 71 L HA 0.000 4.380 4.340 0.066 0.000 0.000 71 L CA 0.000 54.869 54.840 0.048 0.000 0.000 71 L CB 0.000 42.078 42.059 0.032 0.000 0.000 71 L HN 0.000 8.253 8.230 0.039 0.000 0.000