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 2kq8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIGDYYINAS ALNVRSGEGT NYRIIGALPQ GQKVQVISEN SGWSKINYNG DATA SEQUENCE QTGYIGTRYL SKLEHHHHHH 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 M HA 0.000 4.508 4.480 0.046 0.000 0.000 1 M C 0.000 176.317 176.300 0.028 0.000 0.000 1 M CA 0.000 55.320 55.300 0.034 0.000 0.000 1 M CB 0.000 32.616 32.600 0.027 0.000 0.000 2 I N -0.538 120.054 120.570 0.037 0.000 5.684 2 I HA -0.334 3.861 4.170 0.042 0.000 0.129 2 I C -1.204 174.929 176.117 0.027 0.000 1.816 2 I CA 0.380 61.699 61.300 0.031 0.000 2.039 2 I CB -0.877 37.132 38.000 0.016 0.000 3.376 2 I HN 0.372 8.610 8.210 0.046 0.000 0.170 3 G N -0.869 107.952 108.800 0.036 0.000 3.233 3 G HA2 -0.082 3.872 3.960 -0.010 0.000 0.234 3 G HA3 -0.082 3.884 3.960 0.010 0.000 0.234 3 G C -0.395 174.523 174.900 0.030 0.000 1.137 3 G CA -0.038 45.072 45.100 0.016 0.000 0.763 3 G HN -0.126 8.133 8.290 0.049 0.061 0.549 4 D N -0.018 120.439 120.400 0.095 0.000 2.367 4 D HA -0.192 4.564 4.640 0.194 0.000 0.255 4 D C -1.138 175.253 176.300 0.153 0.000 1.300 4 D CA 0.707 54.808 54.000 0.167 0.000 0.959 4 D CB -0.048 40.878 40.800 0.210 0.000 1.064 4 D HN -0.378 7.972 8.370 0.093 0.075 0.509 5 Y N 5.938 126.137 120.300 -0.168 0.000 2.696 5 Y HA 0.158 4.674 4.550 -0.057 0.000 0.255 5 Y C -1.625 174.165 175.900 -0.185 0.000 1.103 5 Y CA -0.923 57.091 58.100 -0.144 0.000 1.126 5 Y CB 0.873 39.243 38.460 -0.151 0.000 1.197 5 Y HN -0.438 7.705 8.280 -0.227 0.000 0.574 6 Y N 0.088 120.316 120.300 -0.120 0.000 2.480 6 Y HA -0.125 4.314 4.550 -0.185 0.000 0.338 6 Y C 1.427 177.123 175.900 -0.341 0.000 1.220 6 Y CA 0.536 58.513 58.100 -0.205 0.000 1.430 6 Y CB 0.192 38.567 38.460 -0.141 0.000 1.311 6 Y HN -0.753 7.525 8.280 0.104 0.065 0.575 7 I N 1.222 121.636 120.570 -0.261 0.000 2.179 7 I HA -0.428 3.534 4.170 -0.347 0.000 0.242 7 I C 1.268 177.151 176.117 -0.390 0.000 1.088 7 I CA 2.038 63.108 61.300 -0.385 0.000 1.357 7 I CB 0.254 37.966 38.000 -0.479 0.000 1.051 7 I HN 0.335 8.419 8.210 -0.210 0.000 0.409 8 N N -2.623 115.783 118.700 -0.491 0.000 3.540 8 N HA -0.574 4.064 4.740 -0.301 -0.078 0.224 8 N C 0.214 175.565 175.510 -0.265 0.000 0.162 8 N CA 2.389 55.248 53.050 -0.319 0.000 3.550 8 N CB -0.701 37.700 38.487 -0.143 0.000 1.144 8 N HN -0.445 7.565 8.380 -0.616 0.000 0.272 9 A N -1.692 120.997 122.820 -0.219 0.000 5.949 9 A HA -0.359 3.752 4.320 -0.348 0.000 0.275 9 A C -2.346 175.201 177.584 -0.062 0.000 2.055 9 A CA 1.739 53.669 52.037 -0.179 0.000 0.713 9 A CB -0.956 18.035 19.000 -0.016 0.000 1.146 9 A HN 0.260 8.239 8.150 -0.230 0.033 0.370 10 S N -0.025 115.684 115.700 0.015 0.000 2.620 10 S HA 0.260 4.787 4.470 0.095 0.000 0.244 10 S C -1.114 173.541 174.600 0.091 0.000 1.192 10 S CA -0.378 57.880 58.200 0.097 0.000 1.148 10 S CB 0.190 63.510 63.200 0.201 0.000 1.106 10 S HN 0.019 8.330 8.310 0.002 0.000 0.474 11 A N 3.543 126.416 122.820 0.088 0.000 3.005 11 A HA 0.365 4.700 4.320 0.026 0.000 0.282 11 A C -1.942 175.651 177.584 0.015 0.000 1.218 11 A CA -1.426 50.634 52.037 0.039 0.000 0.703 11 A CB 1.769 20.773 19.000 0.007 0.000 1.387 11 A HN -0.297 8.107 8.150 0.104 -0.191 0.592 12 L N 0.033 121.241 121.223 -0.026 0.000 2.536 12 L HA -0.045 4.277 4.340 -0.030 0.000 0.282 12 L C -0.217 176.632 176.870 -0.034 0.000 1.174 12 L CA 0.041 54.858 54.840 -0.039 0.000 0.989 12 L CB -1.577 40.446 42.059 -0.061 0.000 1.311 12 L HN 0.273 8.472 8.230 -0.052 0.000 0.455 13 N N 2.368 121.059 118.700 -0.014 0.000 2.415 13 N HA 0.034 4.783 4.740 0.015 0.000 0.174 13 N C 1.467 176.955 175.510 -0.035 0.000 1.048 13 N CA 1.147 54.197 53.050 -0.001 0.000 0.895 13 N CB 0.571 39.073 38.487 0.024 0.000 1.036 13 N HN -0.140 8.234 8.380 -0.010 0.000 0.449 14 V N 0.820 120.699 119.914 -0.057 0.000 2.261 14 V HA -0.364 3.724 4.120 -0.052 0.000 0.246 14 V C 0.034 176.041 176.094 -0.144 0.000 1.047 14 V CA 3.512 65.755 62.300 -0.094 0.000 1.015 14 V CB 0.422 32.159 31.823 -0.143 0.000 0.642 14 V HN -0.676 7.484 8.190 -0.051 0.000 0.446 15 R N -5.909 114.494 120.500 -0.162 0.000 2.829 15 R HA 0.119 4.367 4.340 -0.152 0.000 0.267 15 R C -1.733 174.497 176.300 -0.117 0.000 1.051 15 R CA -1.507 54.498 56.100 -0.159 0.000 0.927 15 R CB 3.459 33.640 30.300 -0.198 0.000 1.292 15 R HN -0.719 7.460 8.270 -0.152 0.000 0.445 16 S N -3.018 112.627 115.700 -0.093 0.000 2.857 16 S HA -0.322 4.179 4.470 0.052 0.000 0.268 16 S C -0.672 173.893 174.600 -0.059 0.000 1.297 16 S CA 0.949 59.138 58.200 -0.017 0.000 1.280 16 S CB -0.358 62.846 63.200 0.007 0.000 1.562 16 S HN 0.783 9.389 8.310 -0.115 -0.366 0.661 17 G N -2.777 105.960 108.800 -0.104 0.000 3.502 17 G HA2 0.117 3.988 3.960 -0.149 0.000 0.267 17 G HA3 0.117 4.132 3.960 -0.105 -0.117 0.267 17 G C -0.519 174.299 174.900 -0.138 0.000 1.090 17 G CA -0.374 44.651 45.100 -0.125 0.000 0.795 17 G HN 0.192 8.320 8.290 -0.116 0.092 0.535 18 E N 0.275 120.371 120.200 -0.174 0.000 2.132 18 E HA -0.101 4.107 4.350 -0.238 0.000 0.193 18 E C 0.709 177.243 176.600 -0.110 0.000 0.951 18 E CA -0.211 56.035 56.400 -0.256 0.000 0.843 18 E CB -0.180 29.188 29.700 -0.554 0.000 0.807 18 E HN -0.277 7.917 8.360 -0.152 0.075 0.467 19 G N -2.089 106.677 108.800 -0.058 0.000 2.179 19 G HA2 -0.202 3.790 3.960 0.054 0.000 0.220 19 G HA3 -0.202 3.775 3.960 0.029 0.000 0.220 19 G C 0.057 174.998 174.900 0.069 0.000 0.990 19 G CA 0.497 45.614 45.100 0.030 0.000 0.646 19 G HN 0.121 8.374 8.290 -0.062 0.000 0.517 20 T N 1.753 116.304 114.554 -0.006 0.000 3.044 20 T HA -0.073 4.319 4.350 0.070 0.000 0.237 20 T C -0.265 174.423 174.700 -0.021 0.000 1.001 20 T CA 1.026 63.130 62.100 0.006 0.000 1.160 20 T CB 1.035 69.867 68.868 -0.061 0.000 0.889 20 T HN -0.409 7.892 8.240 -0.097 -0.119 0.442 21 N N 1.725 120.383 118.700 -0.071 0.000 2.675 21 N HA 0.271 4.902 4.740 -0.181 0.000 0.254 21 N C -1.018 174.425 175.510 -0.113 0.000 1.224 21 N CA 0.045 53.020 53.050 -0.124 0.000 0.777 21 N CB 1.348 39.772 38.487 -0.105 0.000 1.256 21 N HN -0.681 7.831 8.380 -0.101 -0.193 0.531 22 Y N -0.026 120.224 120.300 -0.084 0.000 2.457 22 Y HA 0.108 4.589 4.550 -0.114 0.000 0.263 22 Y C 0.006 175.857 175.900 -0.081 0.000 1.164 22 Y CA 0.044 58.089 58.100 -0.093 0.000 1.274 22 Y CB 0.083 38.492 38.460 -0.084 0.000 1.097 22 Y HN 0.293 8.310 8.280 -0.439 0.000 0.523 23 R N -0.634 119.712 120.500 -0.257 0.000 2.397 23 R HA 0.048 4.369 4.340 -0.031 0.000 0.241 23 R C -0.002 176.233 176.300 -0.108 0.000 0.914 23 R CA 0.065 56.066 56.100 -0.165 0.000 1.071 23 R CB -0.436 29.702 30.300 -0.270 0.000 1.116 23 R HN 0.035 8.020 8.270 -0.363 0.067 0.524 24 I N -1.193 119.307 120.570 -0.116 0.000 2.206 24 I HA -0.264 3.854 4.170 -0.086 0.000 0.239 24 I C 0.160 176.197 176.117 -0.132 0.000 1.078 24 I CA 2.468 63.703 61.300 -0.108 0.000 1.367 24 I CB 0.794 38.727 38.000 -0.111 0.000 1.078 24 I HN -0.576 7.497 8.210 -0.125 0.062 0.413 25 I N -5.494 114.967 120.570 -0.181 0.000 3.354 25 I HA 0.130 4.168 4.170 -0.220 0.000 0.316 25 I C -1.418 174.591 176.117 -0.180 0.000 1.182 25 I CA -1.612 59.526 61.300 -0.270 0.000 0.942 25 I CB 2.692 40.328 38.000 -0.606 0.000 1.299 25 I HN -0.437 7.680 8.210 -0.156 0.000 0.473 26 G N -1.163 107.532 108.800 -0.176 0.000 3.244 26 G HA2 0.177 4.090 3.960 -0.078 0.000 0.197 26 G HA3 0.177 4.099 3.960 -0.063 0.000 0.197 26 G C -2.683 172.163 174.900 -0.089 0.000 1.531 26 G CA -0.109 44.933 45.100 -0.096 0.000 0.747 26 G HN 0.048 8.199 8.290 -0.232 0.000 0.763 27 A N -0.241 122.552 122.820 -0.045 0.000 2.457 27 A HA 0.324 4.627 4.320 -0.029 0.000 0.283 27 A C -1.684 175.906 177.584 0.010 0.000 1.166 27 A CA -0.204 51.822 52.037 -0.019 0.000 0.740 27 A CB -0.380 18.617 19.000 -0.006 0.000 1.181 27 A HN 0.040 8.171 8.150 -0.032 0.000 0.446 28 L N -2.278 118.963 121.223 0.029 0.000 2.559 28 L HA 0.462 4.825 4.340 0.040 0.000 0.276 28 L C -2.660 174.249 176.870 0.065 0.000 1.457 28 L CA -3.291 51.581 54.840 0.053 0.000 0.708 28 L CB -0.537 41.567 42.059 0.074 0.000 0.987 28 L HN -0.245 7.998 8.230 0.023 0.000 0.518 29 P HA 0.239 4.695 4.420 0.059 0.000 0.285 29 P C 0.064 177.387 177.300 0.037 0.000 1.285 29 P CA -1.731 61.397 63.100 0.047 0.000 0.854 29 P CB 1.321 33.043 31.700 0.037 0.000 1.180 30 Q N 2.357 122.176 119.800 0.032 0.000 2.541 30 Q HA -0.314 4.039 4.340 0.022 0.000 0.257 30 Q C -0.633 175.381 176.000 0.023 0.000 1.359 30 Q CA 1.034 56.852 55.803 0.026 0.000 0.725 30 Q CB -0.858 27.896 28.738 0.028 0.000 0.833 30 Q HN 0.560 8.850 8.270 0.033 0.000 0.310 31 G N 1.567 110.378 108.800 0.017 0.000 2.308 31 G HA2 -0.317 3.649 3.960 0.010 0.000 0.221 31 G HA3 -0.317 3.652 3.960 0.015 0.000 0.221 31 G C -1.149 173.758 174.900 0.011 0.000 1.032 31 G CA 0.294 45.403 45.100 0.013 0.000 0.623 31 G HN 0.390 8.690 8.290 0.016 0.000 0.506 32 Q N 0.127 119.938 119.800 0.017 0.000 2.239 32 Q HA 0.225 4.568 4.340 0.006 0.000 0.193 32 Q C -1.111 174.892 176.000 0.005 0.000 1.004 32 Q CA -0.664 55.147 55.803 0.014 0.000 1.040 32 Q CB 1.306 30.063 28.738 0.032 0.000 1.149 32 Q HN -0.269 7.923 8.270 0.024 0.092 0.535 33 K N 0.498 120.890 120.400 -0.013 0.000 2.098 33 K HA 0.122 4.426 4.320 -0.027 0.000 0.257 33 K C -0.714 175.871 176.600 -0.025 0.000 0.999 33 K CA -0.061 56.203 56.287 -0.038 0.000 0.924 33 K CB 0.315 32.766 32.500 -0.082 0.000 1.028 33 K HN 0.111 8.351 8.250 -0.017 0.000 0.466 34 V N -2.106 117.791 119.914 -0.027 0.000 3.401 34 V HA -0.266 3.849 4.120 -0.009 0.000 0.488 34 V C -1.994 174.125 176.094 0.041 0.000 0.682 34 V CA 0.868 63.173 62.300 0.007 0.000 2.033 34 V CB -0.125 31.721 31.823 0.039 0.000 2.477 34 V HN 0.292 8.461 8.190 -0.035 0.000 0.503 35 Q N 3.941 123.758 119.800 0.027 0.000 2.683 35 Q HA 0.331 4.691 4.340 0.032 0.000 0.302 35 Q C -1.974 174.035 176.000 0.015 0.000 1.042 35 Q CA -1.670 54.147 55.803 0.023 0.000 0.773 35 Q CB 3.017 31.763 28.738 0.012 0.000 1.508 35 Q HN -0.169 8.110 8.270 0.016 0.000 0.459 36 V N -3.693 116.226 119.914 0.008 0.000 2.508 36 V HA -0.088 4.030 4.120 -0.003 0.000 0.281 36 V C -0.743 175.351 176.094 0.001 0.000 1.041 36 V CA 0.215 62.516 62.300 0.000 0.000 1.016 36 V CB 0.467 32.288 31.823 -0.005 0.000 0.984 36 V HN 0.194 8.388 8.190 0.008 0.000 0.478 37 I N 8.958 129.526 120.570 -0.002 0.000 2.270 37 I HA -0.123 4.048 4.170 0.001 0.000 0.239 37 I C 0.297 176.420 176.117 0.011 0.000 1.080 37 I CA 2.282 63.582 61.300 0.001 0.000 1.383 37 I CB 0.814 38.810 38.000 -0.007 0.000 1.097 37 I HN 0.839 9.044 8.210 -0.009 0.000 0.420 38 S N -5.196 110.516 115.700 0.019 0.000 2.586 38 S HA 0.144 4.631 4.470 0.029 0.000 0.277 38 S C -2.028 172.609 174.600 0.061 0.000 1.131 38 S CA -0.501 57.719 58.200 0.035 0.000 0.848 38 S CB 1.781 65.003 63.200 0.036 0.000 1.091 38 S HN -0.705 7.615 8.310 0.016 0.000 0.453 39 E N 2.208 122.449 120.200 0.068 0.000 2.289 39 E HA 0.107 4.656 4.350 0.134 -0.119 0.278 39 E C -0.262 176.409 176.600 0.118 0.000 1.032 39 E CA 0.322 56.784 56.400 0.102 0.000 0.854 39 E CB 0.374 30.121 29.700 0.079 0.000 1.046 39 E HN 0.259 8.650 8.360 0.052 0.000 0.409 40 N N 5.909 124.712 118.700 0.172 0.000 2.504 40 N HA 0.172 4.972 4.740 0.099 0.000 0.280 40 N C -0.509 175.060 175.510 0.098 0.000 1.052 40 N CA -0.610 52.529 53.050 0.148 0.000 0.887 40 N CB 1.541 40.153 38.487 0.209 0.000 1.323 40 N HN 0.690 9.106 8.380 0.236 0.106 0.509 41 S N 4.943 120.658 115.700 0.025 0.000 3.084 41 S HA -0.256 4.185 4.470 -0.049 0.000 0.277 41 S C 0.078 174.617 174.600 -0.102 0.000 1.295 41 S CA 1.600 59.764 58.200 -0.060 0.000 1.170 41 S CB -0.551 62.572 63.200 -0.130 0.000 1.412 41 S HN 0.842 9.174 8.310 0.037 0.000 0.669 42 G N -2.933 105.863 108.800 -0.007 0.000 2.909 42 G HA2 -0.306 3.693 3.960 0.065 0.000 0.198 42 G HA3 -0.306 3.595 3.960 -0.099 0.000 0.198 42 G C -1.033 173.984 174.900 0.195 0.000 1.124 42 G CA -0.184 44.928 45.100 0.020 0.000 0.796 42 G HN -0.178 8.063 8.290 0.055 0.083 0.489 43 W N 1.788 123.126 121.300 0.063 0.000 2.183 43 W HA 0.588 5.383 4.660 0.087 -0.083 0.348 43 W C -0.777 175.843 176.519 0.169 0.000 1.257 43 W CA -2.464 54.952 57.345 0.118 0.000 1.324 43 W CB 0.546 30.097 29.460 0.151 0.000 1.144 43 W HN -0.523 7.686 8.180 0.047 0.000 0.622 44 S N -0.456 115.461 115.700 0.362 0.000 2.541 44 S HA 0.196 4.877 4.470 0.184 -0.101 0.283 44 S C -0.514 174.174 174.600 0.146 0.000 1.196 44 S CA -0.550 57.767 58.200 0.195 0.000 1.062 44 S CB 1.082 64.327 63.200 0.075 0.000 1.009 44 S HN 0.834 9.223 8.310 0.314 0.110 0.502 45 K N 5.869 126.304 120.400 0.058 0.000 2.316 45 K HA 0.192 4.299 4.320 -0.354 0.000 0.289 45 K C -1.367 175.170 176.600 -0.104 0.000 1.070 45 K CA -0.511 55.705 56.287 -0.119 0.000 0.928 45 K CB 0.100 32.563 32.500 -0.061 0.000 1.039 45 K HN 0.770 8.955 8.250 0.087 0.117 0.480 46 I N -0.626 119.850 120.570 -0.156 0.000 2.647 46 I HA 0.458 4.600 4.170 -0.046 0.000 0.295 46 I C -2.515 173.557 176.117 -0.074 0.000 1.078 46 I CA -2.385 58.870 61.300 -0.076 0.000 1.048 46 I CB 3.611 41.591 38.000 -0.033 0.000 1.239 46 I HN -0.362 7.688 8.210 -0.267 0.000 0.421 47 N N 3.315 122.004 118.700 -0.019 0.000 2.483 47 N HA 0.231 4.967 4.740 -0.006 0.000 0.267 47 N C -1.479 174.066 175.510 0.060 0.000 0.998 47 N CA -0.841 52.210 53.050 0.001 0.000 0.918 47 N CB 2.444 40.917 38.487 -0.024 0.000 1.215 47 N HN 0.593 8.968 8.380 -0.008 0.000 0.500 48 Y N 8.689 128.959 120.300 -0.051 0.000 2.841 48 Y HA -0.003 4.525 4.550 -0.036 0.000 0.329 48 Y C -1.151 174.730 175.900 -0.030 0.000 1.062 48 Y CA -1.326 56.751 58.100 -0.039 0.000 1.281 48 Y CB 0.188 38.624 38.460 -0.040 0.000 1.147 48 Y HN 0.708 9.078 8.280 0.151 0.000 0.521 49 N N 7.331 125.888 118.700 -0.239 0.000 2.756 49 N HA -0.343 4.284 4.740 -0.190 0.000 0.248 49 N C -0.261 175.197 175.510 -0.085 0.000 1.062 49 N CA 0.516 53.434 53.050 -0.221 0.000 0.696 49 N CB -0.875 37.392 38.487 -0.368 0.000 0.946 49 N HN 0.530 8.793 8.380 -0.196 0.000 0.548 50 G N -4.597 104.176 108.800 -0.044 0.000 2.241 50 G HA2 -0.469 3.480 3.960 -0.020 0.000 0.244 50 G HA3 -0.469 3.479 3.960 -0.021 0.000 0.244 50 G C -1.438 173.466 174.900 0.007 0.000 0.998 50 G CA 0.022 45.111 45.100 -0.018 0.000 0.621 50 G HN -0.057 8.353 8.290 -0.047 -0.148 0.519 51 Q N 1.766 121.587 119.800 0.034 0.000 2.290 51 Q HA 0.299 4.656 4.340 0.029 0.000 0.259 51 Q C -0.719 175.308 176.000 0.045 0.000 0.941 51 Q CA -1.691 54.141 55.803 0.048 0.000 0.912 51 Q CB 1.117 29.899 28.738 0.073 0.000 1.244 51 Q HN -0.562 7.551 8.270 0.043 0.184 0.441 52 T N 5.694 120.257 114.554 0.014 0.000 2.913 52 T HA 0.291 4.619 4.350 -0.036 0.000 0.287 52 T C 0.074 174.753 174.700 -0.036 0.000 1.008 52 T CA -0.434 61.652 62.100 -0.024 0.000 1.067 52 T CB 1.170 70.020 68.868 -0.029 0.000 0.996 52 T HN 0.383 8.633 8.240 0.017 0.000 0.513 53 G N 0.944 109.674 108.800 -0.116 0.000 2.608 53 G HA2 0.246 4.210 3.960 0.007 0.000 0.291 53 G HA3 0.246 4.161 3.960 -0.074 0.000 0.291 53 G C -3.587 171.168 174.900 -0.242 0.000 1.425 53 G CA 0.546 45.589 45.100 -0.094 0.000 0.787 53 G HN -0.224 7.957 8.290 -0.182 0.000 0.484 54 Y N -2.940 117.330 120.300 -0.050 0.000 2.477 54 Y HA 0.833 5.589 4.550 0.021 -0.194 0.347 54 Y C -1.351 174.353 175.900 -0.326 0.000 0.981 54 Y CA -1.207 56.861 58.100 -0.053 0.000 1.033 54 Y CB 4.318 42.901 38.460 0.204 0.000 1.245 54 Y HN -0.002 8.325 8.280 0.078 0.000 0.455 55 I N -5.950 114.542 120.570 -0.130 0.000 3.074 55 I HA 0.434 4.289 4.170 -0.524 0.000 0.310 55 I C -1.556 174.399 176.117 -0.271 0.000 1.153 55 I CA -3.222 57.891 61.300 -0.312 0.000 0.993 55 I CB 3.607 41.513 38.000 -0.157 0.000 1.237 55 I HN -0.134 8.116 8.210 0.067 0.000 0.443 56 G N -0.219 108.428 108.800 -0.256 0.000 2.358 56 G HA2 -0.010 4.098 3.960 0.248 0.000 0.273 56 G HA3 -0.010 3.988 3.960 0.064 0.000 0.273 56 G C 0.730 175.677 174.900 0.079 0.000 1.215 56 G CA -0.189 44.929 45.100 0.030 0.000 0.910 56 G HN 0.228 8.350 8.290 -0.280 0.000 0.467 57 T N 5.996 120.611 114.554 0.103 0.000 3.077 57 T HA -0.217 4.078 4.350 -0.092 0.000 0.269 57 T C 0.739 175.307 174.700 -0.219 0.000 1.146 57 T CA 2.588 64.638 62.100 -0.083 0.000 1.091 57 T CB -0.110 68.685 68.868 -0.122 0.000 0.892 57 T HN -0.020 8.355 8.240 0.224 0.000 0.533 58 R N -1.470 119.051 120.500 0.036 0.000 2.092 58 R HA -0.116 4.361 4.340 0.229 0.000 0.231 58 R C -0.355 175.906 176.300 -0.064 0.000 1.119 58 R CA 3.163 59.337 56.100 0.125 0.000 0.970 58 R CB 0.548 31.037 30.300 0.316 0.000 0.864 58 R HN -0.023 8.241 8.270 0.140 0.089 0.440 59 Y N -4.179 116.103 120.300 -0.030 0.000 2.331 59 Y HA 0.195 4.841 4.550 -0.027 -0.113 0.334 59 Y C -1.432 174.432 175.900 -0.060 0.000 0.960 59 Y CA -0.505 57.572 58.100 -0.038 0.000 1.130 59 Y CB 1.760 40.201 38.460 -0.031 0.000 1.164 59 Y HN -0.706 7.687 8.280 0.215 0.015 0.458 60 L N 0.316 121.552 121.223 0.022 0.000 2.801 60 L HA 0.307 4.663 4.340 0.026 0.000 0.264 60 L C -1.746 175.129 176.870 0.007 0.000 1.086 60 L CA -0.978 53.864 54.840 0.003 0.000 0.920 60 L CB 4.738 46.769 42.059 -0.046 0.000 1.529 60 L HN -0.007 8.198 8.230 -0.041 0.000 0.399 61 S N -1.179 114.531 115.700 0.017 0.000 2.474 61 S HA 0.451 5.053 4.470 0.038 -0.109 0.321 61 S C -0.485 174.132 174.600 0.029 0.000 1.080 61 S CA -0.920 57.300 58.200 0.035 0.000 1.106 61 S CB 1.091 64.322 63.200 0.052 0.000 0.984 61 S HN 0.125 8.443 8.310 0.014 0.000 0.464 62 K N 2.068 122.489 120.400 0.035 0.000 2.350 62 K HA 0.175 4.519 4.320 0.040 0.000 0.160 62 K C -0.333 176.298 176.600 0.052 0.000 1.946 62 K CA 0.588 56.896 56.287 0.035 0.000 1.138 62 K CB 0.356 32.865 32.500 0.015 0.000 1.916 62 K HN 0.693 9.207 8.250 0.037 -0.242 0.522 63 L N 2.668 123.924 121.223 0.054 0.000 2.777 63 L HA 0.112 4.492 4.340 0.067 0.000 0.244 63 L C -0.920 176.070 176.870 0.201 0.000 1.235 63 L CA 0.025 54.910 54.840 0.075 0.000 1.062 63 L CB -0.412 41.650 42.059 0.005 0.000 1.340 63 L HN -0.021 8.635 8.230 0.031 -0.407 0.439 64 E N -3.011 117.310 120.200 0.202 0.000 2.421 64 E HA -0.102 4.510 4.350 0.436 0.000 0.253 64 E C 0.297 177.003 176.600 0.177 0.000 1.277 64 E CA -0.527 56.009 56.400 0.226 0.000 0.968 64 E CB 0.421 30.195 29.700 0.123 0.000 1.040 64 E HN -0.509 7.791 8.360 0.132 0.140 0.512 65 H N -5.457 113.517 119.070 -0.160 0.000 2.992 65 H HA -0.365 4.012 4.556 -0.299 0.000 0.266 65 H C -2.007 173.139 175.328 -0.302 0.000 1.200 65 H CA 1.057 56.965 56.048 -0.234 0.000 1.135 65 H CB -1.713 27.971 29.762 -0.130 0.000 1.282 65 H HN 0.474 8.670 8.280 -0.141 0.000 0.351 66 H N -2.836 116.152 119.070 -0.136 0.000 2.527 66 H HA 0.236 4.733 4.556 -0.098 0.000 0.321 66 H C -0.396 174.808 175.328 -0.206 0.000 1.087 66 H CA -1.433 54.541 56.048 -0.122 0.000 1.337 66 H CB 0.336 30.089 29.762 -0.016 0.000 1.440 66 H HN -0.205 7.757 8.280 -0.474 0.034 0.490 67 H N 1.566 120.661 119.070 0.042 0.000 2.511 67 H HA 0.134 4.540 4.556 -0.249 0.000 0.346 67 H C 0.408 175.756 175.328 0.033 0.000 1.128 67 H CA -0.602 55.386 56.048 -0.099 0.000 1.342 67 H CB 1.059 30.743 29.762 -0.129 0.000 1.470 67 H HN 0.404 8.777 8.280 0.155 0.000 0.546 68 H N 1.676 120.879 119.070 0.221 0.000 2.640 68 H HA 0.092 4.777 4.556 0.216 0.000 0.312 68 H C -0.593 174.894 175.328 0.265 0.000 1.110 68 H CA -0.654 55.519 56.048 0.208 0.000 1.098 68 H CB -1.003 28.846 29.762 0.146 0.000 1.485 68 H HN 0.153 8.103 8.280 -0.550 0.000 0.526 69 H N 0.280 119.439 119.070 0.149 0.000 3.302 69 H HA -0.450 4.155 4.556 0.082 0.000 0.341 69 H C -1.330 174.094 175.328 0.160 0.000 1.049 69 H CA 0.307 56.434 56.048 0.130 0.000 1.073 69 H CB -1.223 28.625 29.762 0.143 0.000 1.565 69 H HN -0.324 7.998 8.280 0.241 0.103 0.375 70 H N 0.000 118.893 119.070 -0.294 0.000 2.539 70 H HA 0.000 4.377 4.556 -0.299 0.000 0.296 70 H CA 0.000 55.894 56.048 -0.257 0.000 1.023 70 H CB 0.000 29.623 29.762 -0.231 0.000 1.292 70 H HN 0.000 8.145 8.280 -0.226 0.000 0.496