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 2kz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASAITALTP NQVNDELNKM QAFIRKEAEE KAKEIQLKAD QEYEIEKTNI DATA SEQUENCE VRNETNNIDG NFKSKLKKA 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 4.480 4.480 -0.000 0.000 0.000 1 M C 0.000 176.300 176.300 -0.001 0.000 0.000 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.000 1 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 2 A N -0.063 122.757 122.820 -0.001 0.000 2.798 2 A HA -0.247 4.072 4.320 -0.001 0.000 0.282 2 A C -0.781 176.803 177.584 -0.001 0.000 1.464 2 A CA 1.065 53.101 52.037 -0.001 0.000 0.844 2 A CB -0.923 18.077 19.000 -0.001 0.000 1.006 2 A HN 0.145 8.295 8.150 -0.001 0.000 0.577 3 S N -1.414 114.285 115.700 -0.001 0.000 2.651 3 S HA 0.138 4.608 4.470 -0.001 0.000 0.246 3 S C 0.036 174.635 174.600 -0.001 0.000 1.039 3 S CA -0.558 57.641 58.200 -0.001 0.000 1.013 3 S CB 0.480 63.679 63.200 -0.001 0.000 0.861 3 S HN -0.067 8.210 8.310 -0.001 0.033 0.485 4 A N -0.422 122.397 122.820 -0.001 0.000 1.969 4 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 4 A C 1.657 179.240 177.584 -0.001 0.000 1.169 4 A CA 2.097 54.134 52.037 -0.001 0.000 0.635 4 A CB 0.189 19.188 19.000 -0.001 0.000 0.810 4 A HN -0.330 7.745 8.150 -0.001 0.074 0.445 5 I N -3.488 117.081 120.570 -0.001 0.000 2.208 5 I HA -0.423 3.746 4.170 -0.002 0.000 0.245 5 I C -0.167 175.949 176.117 -0.002 0.000 1.097 5 I CA 1.349 62.648 61.300 -0.002 0.000 1.363 5 I CB -0.157 37.842 38.000 -0.002 0.000 1.051 5 I HN -0.363 7.829 8.210 -0.001 0.017 0.413 6 T N -3.489 111.064 114.554 -0.002 0.000 3.935 6 T HA -0.316 4.033 4.350 -0.002 0.000 0.346 6 T C -1.184 173.514 174.700 -0.003 0.000 0.758 6 T CA 0.877 62.975 62.100 -0.002 0.000 1.874 6 T CB -0.674 68.192 68.868 -0.002 0.000 1.875 6 T HN -0.230 8.009 8.240 -0.002 0.000 0.802 7 A N -1.686 121.133 122.820 -0.003 0.000 2.138 7 A HA 0.164 4.482 4.320 -0.003 0.000 0.203 7 A C 0.024 177.606 177.584 -0.003 0.000 1.286 7 A CA 0.374 52.409 52.037 -0.003 0.000 0.929 7 A CB 0.445 19.444 19.000 -0.003 0.000 0.975 7 A HN -0.254 7.867 8.150 -0.003 0.028 0.480 8 L N -3.839 117.382 121.223 -0.003 0.000 2.783 8 L HA 0.337 4.674 4.340 -0.004 0.000 0.236 8 L C -0.963 175.905 176.870 -0.004 0.000 1.225 8 L CA 1.010 55.848 54.840 -0.004 0.000 1.026 8 L CB -0.176 41.881 42.059 -0.003 0.000 1.314 8 L HN -0.082 8.146 8.230 -0.003 0.000 0.489 9 T N -4.431 110.120 114.554 -0.004 0.000 3.686 9 T HA 0.222 4.569 4.350 -0.005 0.000 0.248 9 T C -1.617 173.080 174.700 -0.005 0.000 1.090 9 T CA -2.823 59.274 62.100 -0.004 0.000 1.659 9 T CB 0.401 69.266 68.868 -0.004 0.000 0.780 9 T HN -0.580 7.553 8.240 -0.004 0.104 0.632 10 P HA 0.152 4.569 4.420 -0.005 0.000 0.288 10 P C -0.212 177.084 177.300 -0.007 0.000 1.291 10 P CA -0.837 62.260 63.100 -0.006 0.000 0.766 10 P CB 0.962 32.658 31.700 -0.007 0.000 1.242 11 N N -1.660 117.035 118.700 -0.007 0.000 2.395 11 N HA -0.155 4.581 4.740 -0.007 0.000 0.175 11 N C 1.623 177.127 175.510 -0.011 0.000 1.029 11 N CA 2.372 55.417 53.050 -0.008 0.000 0.897 11 N CB 0.059 38.542 38.487 -0.007 0.000 0.991 11 N HN 0.190 8.566 8.380 -0.007 0.000 0.441 12 Q N 0.777 120.569 119.800 -0.012 0.000 2.061 12 Q HA -0.278 4.051 4.340 -0.018 0.000 0.204 12 Q C 1.924 177.913 176.000 -0.019 0.000 0.984 12 Q CA 3.609 59.402 55.803 -0.017 0.000 0.846 12 Q CB -0.238 28.491 28.738 -0.016 0.000 0.902 12 Q HN 0.457 8.720 8.270 -0.011 0.000 0.421 13 V N -1.434 118.470 119.914 -0.016 0.000 2.427 13 V HA -0.313 3.796 4.120 -0.019 0.000 0.248 13 V C 1.585 177.670 176.094 -0.015 0.000 1.051 13 V CA 3.151 65.441 62.300 -0.016 0.000 1.048 13 V CB -0.713 31.103 31.823 -0.012 0.000 0.666 13 V HN -0.042 8.140 8.190 -0.013 0.000 0.456 14 N N 0.275 118.968 118.700 -0.012 0.000 2.039 14 N HA -0.352 4.383 4.740 -0.008 0.000 0.193 14 N C 1.757 177.260 175.510 -0.012 0.000 1.044 14 N CA 3.686 56.730 53.050 -0.009 0.000 0.847 14 N CB -0.021 38.462 38.487 -0.007 0.000 1.030 14 N HN -0.633 7.656 8.380 -0.011 0.084 0.422 15 D N -0.552 119.838 120.400 -0.015 0.000 2.123 15 D HA -0.353 4.279 4.640 -0.013 0.000 0.196 15 D C 2.151 178.431 176.300 -0.034 0.000 0.992 15 D CA 3.684 57.672 54.000 -0.020 0.000 0.833 15 D CB -0.281 40.506 40.800 -0.021 0.000 0.954 15 D HN -0.098 8.263 8.370 -0.014 0.000 0.455 16 E N 0.628 120.805 120.200 -0.038 0.000 2.070 16 E HA -0.313 3.993 4.350 -0.073 0.000 0.197 16 E C 2.505 179.074 176.600 -0.051 0.000 1.004 16 E CA 3.025 59.392 56.400 -0.053 0.000 0.805 16 E CB -0.157 29.516 29.700 -0.044 0.000 0.744 16 E HN -0.334 8.008 8.360 -0.031 0.000 0.451 17 L N -2.128 119.077 121.223 -0.030 0.000 2.141 17 L HA -0.374 3.953 4.340 -0.021 0.000 0.209 17 L C 2.409 179.273 176.870 -0.009 0.000 1.094 17 L CA 2.731 57.559 54.840 -0.018 0.000 0.763 17 L CB -0.350 41.703 42.059 -0.010 0.000 0.908 17 L HN -0.085 8.130 8.230 -0.025 0.000 0.437 18 N N 0.348 119.042 118.700 -0.009 0.000 2.013 18 N HA -0.328 4.421 4.740 0.015 0.000 0.195 18 N C 2.049 177.571 175.510 0.020 0.000 1.051 18 N CA 3.592 56.646 53.050 0.007 0.000 0.851 18 N CB -0.218 38.273 38.487 0.006 0.000 1.044 18 N HN -0.110 8.147 8.380 -0.015 0.114 0.422 19 K N -0.309 120.082 120.400 -0.016 0.000 2.025 19 K HA -0.295 4.075 4.320 0.083 0.000 0.207 19 K C 2.230 178.789 176.600 -0.067 0.000 1.049 19 K CA 2.836 59.099 56.287 -0.040 0.000 0.933 19 K CB -0.231 32.158 32.500 -0.186 0.000 0.714 19 K HN -0.198 8.030 8.250 -0.037 0.000 0.438 20 M N 0.247 119.780 119.600 -0.111 0.000 2.073 20 M HA -0.523 3.869 4.480 -0.146 0.000 0.258 20 M C 1.527 177.853 176.300 0.042 0.000 1.070 20 M CA 4.096 59.352 55.300 -0.072 0.000 1.103 20 M CB -0.132 32.431 32.600 -0.062 0.000 1.321 20 M HN -0.126 8.099 8.290 -0.108 0.000 0.405 21 Q N -0.873 118.951 119.800 0.040 0.000 2.050 21 Q HA -0.400 3.970 4.340 0.049 0.000 0.202 21 Q C 2.139 178.196 176.000 0.095 0.000 0.980 21 Q CA 3.285 59.122 55.803 0.056 0.000 0.840 21 Q CB 0.018 28.777 28.738 0.035 0.000 0.898 21 Q HN 0.153 8.313 8.270 0.016 0.119 0.424 22 A N -0.119 122.778 122.820 0.129 0.000 1.883 22 A HA -0.301 4.075 4.320 0.094 0.000 0.217 22 A C 2.159 179.867 177.584 0.207 0.000 1.186 22 A CA 3.068 55.199 52.037 0.156 0.000 0.624 22 A CB -0.970 18.141 19.000 0.186 0.000 0.822 22 A HN -0.222 7.995 8.150 0.111 0.000 0.444 23 F N -1.593 118.356 119.950 -0.003 0.000 2.102 23 F HA -0.303 4.223 4.527 -0.003 0.000 0.298 23 F C 2.205 178.003 175.800 -0.003 0.000 1.105 23 F CA 3.205 61.203 58.000 -0.003 0.000 1.239 23 F CB -0.331 38.668 39.000 -0.002 0.000 0.991 23 F HN 0.217 8.725 8.300 0.524 0.107 0.474 24 I N -1.836 118.849 120.570 0.191 0.000 2.493 24 I HA -0.372 3.853 4.170 0.091 0.000 0.254 24 I C 2.382 178.531 176.117 0.053 0.000 1.160 24 I CA 1.779 63.137 61.300 0.097 0.000 1.445 24 I CB -1.295 36.748 38.000 0.073 0.000 1.086 24 I HN 0.073 8.411 8.210 0.214 0.000 0.433 25 R N 0.807 121.338 120.500 0.053 0.000 2.066 25 R HA -0.325 4.027 4.340 0.020 0.000 0.232 25 R C 2.015 178.316 176.300 0.002 0.000 1.131 25 R CA 3.823 59.938 56.100 0.025 0.000 0.955 25 R CB -0.229 30.088 30.300 0.028 0.000 0.851 25 R HN 0.206 8.397 8.270 0.080 0.127 0.432 26 K N -0.777 119.614 120.400 -0.015 0.000 2.057 26 K HA -0.289 4.007 4.320 -0.039 0.000 0.206 26 K C 2.051 178.623 176.600 -0.047 0.000 1.050 26 K CA 3.747 60.005 56.287 -0.049 0.000 0.935 26 K CB -0.078 32.359 32.500 -0.105 0.000 0.715 26 K HN -0.185 8.063 8.250 -0.004 0.000 0.439 27 E N -0.906 119.270 120.200 -0.039 0.000 2.077 27 E HA -0.315 4.010 4.350 -0.042 0.000 0.193 27 E C 2.194 178.787 176.600 -0.012 0.000 0.989 27 E CA 3.135 59.519 56.400 -0.026 0.000 0.800 27 E CB -0.038 29.662 29.700 -0.000 0.000 0.746 27 E HN -0.174 8.167 8.360 -0.031 0.000 0.452 28 A N -0.887 121.931 122.820 -0.002 0.000 1.873 28 A HA -0.240 4.080 4.320 -0.001 0.000 0.215 28 A C 2.318 179.897 177.584 -0.009 0.000 1.186 28 A CA 3.268 55.304 52.037 -0.002 0.000 0.616 28 A CB -0.899 18.104 19.000 0.005 0.000 0.823 28 A HN -0.064 7.980 8.150 0.005 0.109 0.442 29 E N -1.653 118.539 120.200 -0.012 0.000 2.051 29 E HA -0.370 3.972 4.350 -0.014 0.000 0.192 29 E C 2.284 178.872 176.600 -0.021 0.000 0.991 29 E CA 3.519 59.909 56.400 -0.016 0.000 0.799 29 E CB -0.158 29.532 29.700 -0.017 0.000 0.748 29 E HN -0.218 8.136 8.360 -0.011 0.000 0.449 30 E N -0.672 119.513 120.200 -0.025 0.000 2.058 30 E HA -0.310 4.023 4.350 -0.027 0.000 0.194 30 E C 2.125 178.711 176.600 -0.023 0.000 0.997 30 E CA 3.123 59.506 56.400 -0.028 0.000 0.801 30 E CB 0.003 29.682 29.700 -0.036 0.000 0.746 30 E HN 0.088 8.320 8.360 -0.028 0.111 0.450 31 K N -0.802 119.586 120.400 -0.020 0.000 2.057 31 K HA -0.302 4.008 4.320 -0.017 0.000 0.207 31 K C 2.133 178.722 176.600 -0.019 0.000 1.049 31 K CA 3.148 59.425 56.287 -0.017 0.000 0.931 31 K CB -0.194 32.299 32.500 -0.012 0.000 0.714 31 K HN -0.184 8.054 8.250 -0.020 0.000 0.440 32 A N -1.632 121.176 122.820 -0.019 0.000 1.902 32 A HA -0.264 4.041 4.320 -0.024 0.000 0.217 32 A C 2.164 179.732 177.584 -0.027 0.000 1.181 32 A CA 3.129 55.153 52.037 -0.023 0.000 0.623 32 A CB -0.836 18.152 19.000 -0.020 0.000 0.818 32 A HN 0.034 8.174 8.150 -0.017 0.000 0.443 33 K N -1.144 119.241 120.400 -0.025 0.000 2.057 33 K HA -0.387 3.917 4.320 -0.027 0.000 0.206 33 K C 2.013 178.598 176.600 -0.026 0.000 1.050 33 K CA 3.397 59.669 56.287 -0.025 0.000 0.935 33 K CB -0.290 32.197 32.500 -0.023 0.000 0.715 33 K HN -0.073 8.164 8.250 -0.023 0.000 0.439 34 E N -0.202 119.984 120.200 -0.023 0.000 2.051 34 E HA -0.277 4.061 4.350 -0.019 0.000 0.192 34 E C 2.705 179.291 176.600 -0.024 0.000 0.991 34 E CA 3.325 59.712 56.400 -0.021 0.000 0.799 34 E CB -0.007 29.683 29.700 -0.017 0.000 0.748 34 E HN -0.314 8.033 8.360 -0.022 0.000 0.449 35 I N -1.433 119.121 120.570 -0.028 0.000 2.394 35 I HA -0.302 3.851 4.170 -0.029 0.000 0.251 35 I C 2.506 178.590 176.117 -0.055 0.000 1.136 35 I CA 2.233 63.512 61.300 -0.035 0.000 1.425 35 I CB -1.202 36.778 38.000 -0.033 0.000 1.079 35 I HN 0.051 8.245 8.210 -0.026 0.000 0.425 36 Q N 1.165 120.932 119.800 -0.054 0.000 2.049 36 Q HA -0.194 4.090 4.340 -0.095 0.000 0.198 36 Q C 2.486 178.445 176.000 -0.067 0.000 0.971 36 Q CA 3.355 59.117 55.803 -0.070 0.000 0.833 36 Q CB -0.122 28.584 28.738 -0.054 0.000 0.896 36 Q HN 0.090 8.134 8.270 -0.043 0.200 0.434 37 L N -3.300 117.896 121.223 -0.044 0.000 2.156 37 L HA -0.070 4.250 4.340 -0.033 0.000 0.208 37 L C 1.967 178.821 176.870 -0.026 0.000 1.095 37 L CA 3.527 58.348 54.840 -0.032 0.000 0.770 37 L CB -0.620 41.426 42.059 -0.021 0.000 0.914 37 L HN 0.341 8.437 8.230 -0.038 0.112 0.439 38 K N -0.977 119.407 120.400 -0.027 0.000 2.031 38 K HA -0.365 3.954 4.320 -0.000 0.000 0.205 38 K C 2.092 178.685 176.600 -0.012 0.000 1.049 38 K CA 3.406 59.686 56.287 -0.012 0.000 0.939 38 K CB -0.246 32.249 32.500 -0.009 0.000 0.717 38 K HN -0.043 8.170 8.250 -0.032 0.017 0.438 39 A N -0.300 122.481 122.820 -0.064 0.000 1.898 39 A HA -0.253 4.045 4.320 -0.036 0.000 0.216 39 A C 1.885 179.357 177.584 -0.186 0.000 1.181 39 A CA 3.173 55.121 52.037 -0.148 0.000 0.620 39 A CB -0.558 18.268 19.000 -0.290 0.000 0.819 39 A HN 0.033 8.031 8.150 -0.075 0.107 0.442 40 D N -1.561 118.751 120.400 -0.146 0.000 2.117 40 D HA -0.257 4.313 4.640 -0.117 0.000 0.198 40 D C 2.697 179.016 176.300 0.032 0.000 0.982 40 D CA 3.645 57.600 54.000 -0.075 0.000 0.828 40 D CB -0.330 40.432 40.800 -0.062 0.000 0.967 40 D HN -0.149 8.144 8.370 -0.129 0.000 0.464 41 Q N -0.709 119.105 119.800 0.024 0.000 2.046 41 Q HA -0.279 4.083 4.340 0.037 0.000 0.200 41 Q C 2.594 178.640 176.000 0.076 0.000 0.975 41 Q CA 3.520 59.348 55.803 0.041 0.000 0.836 41 Q CB 0.080 28.832 28.738 0.023 0.000 0.896 41 Q HN -0.139 8.023 8.270 -0.001 0.108 0.428 42 E N -0.452 119.812 120.200 0.106 0.000 2.150 42 E HA -0.272 4.128 4.350 0.084 0.000 0.193 42 E C 2.778 179.496 176.600 0.197 0.000 0.985 42 E CA 2.973 59.454 56.400 0.136 0.000 0.814 42 E CB 0.022 29.812 29.700 0.150 0.000 0.752 42 E HN -0.193 8.219 8.360 0.087 0.000 0.466 43 Y N -0.829 119.469 120.300 -0.003 0.000 2.220 43 Y HA -0.300 4.248 4.550 -0.003 0.000 0.291 43 Y C 2.486 178.384 175.900 -0.003 0.000 1.129 43 Y CA 2.526 60.624 58.100 -0.003 0.000 1.161 43 Y CB -0.247 38.212 38.460 -0.003 0.000 0.997 43 Y HN 0.053 8.451 8.280 0.371 0.105 0.522 44 E N 0.143 120.438 120.200 0.158 0.000 2.047 44 E HA -0.293 4.101 4.350 0.073 0.000 0.191 44 E C 2.424 179.050 176.600 0.043 0.000 0.987 44 E CA 2.581 59.028 56.400 0.079 0.000 0.799 44 E CB -0.522 29.215 29.700 0.060 0.000 0.752 44 E HN -0.123 8.342 8.360 0.175 0.000 0.449 45 I N -0.502 120.094 120.570 0.044 0.000 2.226 45 I HA -0.528 3.652 4.170 0.017 0.000 0.245 45 I C 2.240 178.362 176.117 0.008 0.000 1.100 45 I CA 4.281 65.595 61.300 0.023 0.000 1.374 45 I CB -0.196 37.819 38.000 0.025 0.000 1.057 45 I HN 0.004 8.251 8.210 0.061 0.000 0.413 46 E N -0.836 119.365 120.200 0.002 0.000 2.051 46 E HA -0.380 3.956 4.350 -0.023 0.000 0.192 46 E C 2.290 178.864 176.600 -0.042 0.000 0.991 46 E CA 3.244 59.626 56.400 -0.031 0.000 0.799 46 E CB -0.579 29.081 29.700 -0.067 0.000 0.748 46 E HN -0.155 8.112 8.360 0.022 0.107 0.449 47 K N -0.067 120.306 120.400 -0.044 0.000 2.032 47 K HA -0.326 3.959 4.320 -0.059 0.000 0.209 47 K C 2.373 178.959 176.600 -0.023 0.000 1.048 47 K CA 3.464 59.726 56.287 -0.041 0.000 0.927 47 K CB -0.064 32.421 32.500 -0.025 0.000 0.712 47 K HN -0.083 8.147 8.250 -0.034 0.000 0.441 48 T N 1.074 115.622 114.554 -0.010 0.000 2.788 48 T HA -0.433 3.911 4.350 -0.009 0.000 0.268 48 T C 1.442 176.135 174.700 -0.011 0.000 1.044 48 T CA 5.872 67.967 62.100 -0.008 0.000 1.139 48 T CB -0.278 68.590 68.868 -0.000 0.000 0.867 48 T HN -0.011 8.227 8.240 -0.003 0.000 0.454 49 N N 1.883 120.576 118.700 -0.012 0.000 2.084 49 N HA -0.300 4.434 4.740 -0.009 0.000 0.190 49 N C 1.972 177.473 175.510 -0.017 0.000 1.030 49 N CA 3.453 56.495 53.050 -0.012 0.000 0.849 49 N CB 0.237 38.716 38.487 -0.012 0.000 1.012 49 N HN -0.259 8.036 8.380 -0.012 0.078 0.423 50 I N 0.206 120.762 120.570 -0.023 0.000 2.252 50 I HA -0.429 3.727 4.170 -0.022 0.000 0.245 50 I C 1.930 178.033 176.117 -0.023 0.000 1.102 50 I CA 4.124 65.408 61.300 -0.025 0.000 1.385 50 I CB 0.023 38.002 38.000 -0.035 0.000 1.064 50 I HN 0.018 8.211 8.210 -0.027 0.000 0.414 51 V N 0.914 120.814 119.914 -0.023 0.000 2.343 51 V HA -0.383 3.722 4.120 -0.025 0.000 0.247 51 V C 2.263 178.345 176.094 -0.021 0.000 1.051 51 V CA 3.704 65.991 62.300 -0.023 0.000 1.036 51 V CB -0.806 31.005 31.823 -0.021 0.000 0.654 51 V HN 0.070 8.246 8.190 -0.024 0.000 0.451 52 R N -0.518 119.972 120.500 -0.017 0.000 2.066 52 R HA -0.394 3.936 4.340 -0.016 0.000 0.232 52 R C 2.224 178.516 176.300 -0.014 0.000 1.131 52 R CA 4.207 60.298 56.100 -0.015 0.000 0.955 52 R CB -0.418 29.876 30.300 -0.011 0.000 0.851 52 R HN 0.330 8.483 8.270 -0.016 0.107 0.432 53 N N -0.947 117.746 118.700 -0.012 0.000 2.120 53 N HA -0.298 4.438 4.740 -0.006 0.000 0.188 53 N C 1.897 177.401 175.510 -0.010 0.000 1.024 53 N CA 3.533 56.577 53.050 -0.009 0.000 0.852 53 N CB 0.026 38.508 38.487 -0.008 0.000 1.003 53 N HN -0.035 8.337 8.380 -0.013 0.000 0.424 54 E N -0.468 119.723 120.200 -0.015 0.000 2.047 54 E HA -0.307 4.037 4.350 -0.010 0.000 0.191 54 E C 2.036 178.620 176.600 -0.027 0.000 0.987 54 E CA 3.657 60.047 56.400 -0.018 0.000 0.799 54 E CB -0.044 29.643 29.700 -0.022 0.000 0.752 54 E HN 0.043 8.393 8.360 -0.017 0.000 0.449 55 T N 1.671 116.206 114.554 -0.032 0.000 2.746 55 T HA -0.402 3.909 4.350 -0.064 0.000 0.267 55 T C 1.966 176.644 174.700 -0.036 0.000 1.039 55 T CA 5.234 67.307 62.100 -0.045 0.000 1.142 55 T CB -0.407 68.437 68.868 -0.040 0.000 0.866 55 T HN 0.010 8.233 8.240 -0.028 0.000 0.444 56 N N 0.507 119.195 118.700 -0.019 0.000 2.188 56 N HA -0.314 4.420 4.740 -0.009 0.000 0.184 56 N C 2.049 177.562 175.510 0.004 0.000 1.018 56 N CA 3.024 56.070 53.050 -0.007 0.000 0.858 56 N CB 0.266 38.751 38.487 -0.003 0.000 0.989 56 N HN -0.078 8.291 8.380 -0.017 0.000 0.426 57 N N 0.120 118.823 118.700 0.006 0.000 2.039 57 N HA -0.297 4.461 4.740 0.029 0.000 0.193 57 N C 2.128 177.667 175.510 0.048 0.000 1.044 57 N CA 3.655 56.720 53.050 0.024 0.000 0.847 57 N CB 0.212 38.711 38.487 0.020 0.000 1.030 57 N HN -0.219 8.082 8.380 -0.002 0.078 0.422 58 I N -0.759 119.822 120.570 0.020 0.000 2.226 58 I HA -0.487 3.768 4.170 0.141 0.000 0.245 58 I C 1.653 177.775 176.117 0.009 0.000 1.100 58 I CA 2.982 64.290 61.300 0.012 0.000 1.374 58 I CB -1.537 36.375 38.000 -0.146 0.000 1.057 58 I HN 0.145 8.351 8.210 -0.007 0.000 0.413 59 D N -0.058 120.318 120.400 -0.039 0.000 2.117 59 D HA -0.262 4.344 4.640 -0.056 0.000 0.197 59 D C 2.529 178.871 176.300 0.071 0.000 0.987 59 D CA 3.947 57.939 54.000 -0.013 0.000 0.829 59 D CB 0.117 40.901 40.800 -0.028 0.000 0.961 59 D HN 0.056 8.397 8.370 -0.048 0.000 0.460 60 G N -1.032 107.808 108.800 0.065 0.000 2.408 60 G HA2 -0.341 3.653 3.960 0.057 0.000 0.217 60 G HA3 -0.341 3.649 3.960 0.050 0.000 0.217 60 G C 1.591 176.551 174.900 0.100 0.000 1.150 60 G CA 1.901 47.042 45.100 0.068 0.000 0.776 60 G HN 0.201 8.409 8.290 0.045 0.108 0.542 61 N N 2.987 121.776 118.700 0.148 0.000 2.106 61 N HA -0.143 4.644 4.740 0.079 0.000 0.188 61 N C 2.124 177.733 175.510 0.164 0.000 1.029 61 N CA 3.574 56.715 53.050 0.151 0.000 0.848 61 N CB 0.349 38.950 38.487 0.189 0.000 1.007 61 N HN -0.105 8.367 8.380 0.153 0.000 0.423 62 F N -0.825 119.123 119.950 -0.002 0.000 2.186 62 F HA -0.255 4.271 4.527 -0.002 0.000 0.299 62 F C 1.902 177.701 175.800 -0.002 0.000 1.090 62 F CA 3.310 61.309 58.000 -0.002 0.000 1.307 62 F CB -0.072 38.927 39.000 -0.002 0.000 1.019 62 F HN 0.222 8.884 8.300 0.604 0.000 0.489 63 K N -0.038 120.476 120.400 0.190 0.000 2.057 63 K HA -0.410 3.968 4.320 0.098 0.000 0.206 63 K C 2.099 178.733 176.600 0.057 0.000 1.050 63 K CA 3.648 59.995 56.287 0.100 0.000 0.935 63 K CB -0.127 32.417 32.500 0.073 0.000 0.715 63 K HN 0.085 8.463 8.250 0.214 0.000 0.439 64 S N -0.254 115.476 115.700 0.050 0.000 2.368 64 S HA -0.267 4.215 4.470 0.020 0.000 0.224 64 S C 2.268 176.870 174.600 0.002 0.000 1.029 64 S CA 3.538 61.752 58.200 0.023 0.000 0.988 64 S CB -0.093 63.120 63.200 0.021 0.000 0.838 64 S HN 0.041 8.287 8.310 0.070 0.107 0.462 65 K N 2.377 122.768 120.400 -0.015 0.000 2.057 65 K HA -0.277 4.015 4.320 -0.046 0.000 0.207 65 K C 2.605 179.180 176.600 -0.042 0.000 1.049 65 K CA 3.070 59.325 56.287 -0.054 0.000 0.931 65 K CB -0.094 32.329 32.500 -0.129 0.000 0.714 65 K HN -0.291 7.957 8.250 -0.004 0.000 0.440 66 L N -0.747 120.463 121.223 -0.021 0.000 2.027 66 L HA -0.317 4.011 4.340 -0.020 0.000 0.206 66 L C 2.103 178.973 176.870 0.000 0.000 1.074 66 L CA 2.874 57.711 54.840 -0.006 0.000 0.745 66 L CB -0.069 42.005 42.059 0.026 0.000 0.898 66 L HN -0.095 8.132 8.230 -0.005 0.000 0.433 67 K N -1.551 118.854 120.400 0.007 0.000 2.026 67 K HA -0.284 4.041 4.320 0.007 0.000 0.208 67 K C 1.439 178.039 176.600 -0.001 0.000 1.048 67 K CA 2.507 58.797 56.287 0.006 0.000 0.929 67 K CB 0.157 32.664 32.500 0.011 0.000 0.713 67 K HN -0.250 8.008 8.250 0.014 0.000 0.439 68 K N -1.562 118.835 120.400 -0.005 0.000 2.057 68 K HA -0.187 4.129 4.320 -0.006 0.000 0.206 68 K C 0.809 177.402 176.600 -0.012 0.000 1.050 68 K CA 1.053 57.334 56.287 -0.009 0.000 0.935 68 K CB 0.549 33.041 32.500 -0.012 0.000 0.715 68 K HN -0.306 7.834 8.250 -0.005 0.107 0.439 69 A N 0.000 122.809 122.820 -0.018 0.000 2.254 69 A HA 0.000 4.307 4.320 -0.021 0.000 0.244 69 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 69 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 69 A HN 0.000 8.029 8.150 -0.020 0.109 0.486