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 1ncv_1_B DATA FIRST_RESID 1 DATA SEQUENCE QPVGINTSTT ccYRFINKKI PKQRLESYRR TTSSHcPREA VIFKTKLDKE DATA SEQUENCE IcADPTQKWV QDFMKHLDKK TQTPKL 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 Q HA 0.000 4.369 4.340 0.048 0.000 0.000 1 Q C 0.000 176.019 176.000 0.031 0.000 0.000 1 Q CA 0.000 55.826 55.803 0.039 0.000 0.000 1 Q CB 0.000 28.757 28.738 0.031 0.000 0.000 2 P HA 0.395 4.945 4.420 0.014 -0.122 0.291 2 P C -1.152 176.154 177.300 0.010 0.000 1.304 2 P CA -1.706 61.407 63.100 0.021 0.000 0.929 2 P CB 2.393 34.117 31.700 0.039 0.000 1.317 3 V N 1.655 121.569 119.914 -0.000 0.000 2.412 3 V HA 0.287 4.405 4.120 -0.004 0.000 0.270 3 V C -1.736 174.355 176.094 -0.006 0.000 1.169 3 V CA -2.251 60.044 62.300 -0.008 0.000 1.319 3 V CB -0.119 31.691 31.823 -0.022 0.000 1.467 3 V HN 0.446 8.634 8.190 -0.003 0.000 0.535 4 G N 3.926 112.729 108.800 0.005 0.000 2.788 4 G HA2 0.573 4.536 3.960 0.005 0.000 0.293 4 G HA3 0.573 4.711 3.960 0.019 -0.167 0.293 4 G C -1.277 173.629 174.900 0.010 0.000 1.305 4 G CA -1.045 44.061 45.100 0.010 0.000 1.005 4 G HN -0.708 7.511 8.290 0.008 0.076 0.496 5 I N 1.230 121.808 120.570 0.013 0.000 3.004 5 I HA 0.135 4.311 4.170 0.010 0.000 0.328 5 I C -1.115 175.012 176.117 0.017 0.000 1.296 5 I CA -1.093 60.214 61.300 0.012 0.000 1.005 5 I CB -0.315 37.691 38.000 0.009 0.000 1.928 5 I HN -0.023 8.197 8.210 0.015 0.000 0.545 6 N N 0.609 119.320 118.700 0.019 0.000 6.072 6 N HA -0.175 4.577 4.740 0.019 0.000 0.361 6 N C -1.891 173.637 175.510 0.030 0.000 1.120 6 N CA 0.281 53.344 53.050 0.023 0.000 1.169 6 N CB 0.401 38.902 38.487 0.023 0.000 1.358 6 N HN -0.422 7.825 8.380 0.017 0.143 0.371 7 T N 2.538 117.112 114.554 0.033 0.000 3.400 7 T HA 0.242 4.619 4.350 0.046 0.000 0.364 7 T C -1.175 173.558 174.700 0.056 0.000 1.636 7 T CA 0.232 62.358 62.100 0.043 0.000 1.211 7 T CB -1.135 67.754 68.868 0.035 0.000 1.180 7 T HN 0.263 8.521 8.240 0.029 0.000 0.730 8 S N 5.356 121.099 115.700 0.072 0.000 4.671 8 S HA -0.047 4.509 4.470 0.143 0.000 0.058 8 S C -1.169 173.492 174.600 0.101 0.000 0.856 8 S CA 0.756 59.021 58.200 0.107 0.000 0.897 8 S CB 0.022 63.285 63.200 0.104 0.000 0.353 8 S HN -0.295 7.974 8.310 0.062 0.078 0.801 9 T N -1.224 113.379 114.554 0.081 0.000 3.444 9 T HA 0.315 4.699 4.350 0.057 0.000 0.265 9 T C -0.902 173.821 174.700 0.038 0.000 1.537 9 T CA -1.002 61.130 62.100 0.054 0.000 1.530 9 T CB -0.072 68.817 68.868 0.035 0.000 0.958 9 T HN 0.055 8.342 8.240 0.079 0.000 0.684 10 T N -0.830 113.756 114.554 0.052 0.000 2.888 10 T HA 0.527 4.916 4.350 -0.035 -0.060 0.288 10 T C -1.983 172.669 174.700 -0.081 0.000 1.063 10 T CA -2.496 59.598 62.100 -0.010 0.000 1.010 10 T CB 1.722 70.585 68.868 -0.007 0.000 1.214 10 T HN -0.368 7.862 8.240 0.095 0.067 0.533 11 c N -1.121 117.368 118.600 -0.184 0.000 2.683 11 c HA 0.294 4.757 4.570 -0.178 0.000 0.491 11 c C -0.729 173.136 174.090 -0.375 0.000 1.342 11 c CA 0.706 56.909 56.329 -0.210 0.000 2.476 11 c CB 1.140 43.595 42.510 -0.092 0.000 3.150 11 c HN 0.392 8.869 8.230 -0.175 -0.353 0.551 12 c N -0.339 118.046 118.600 -0.358 0.000 2.486 12 c HA 0.402 4.821 4.570 -0.251 0.000 0.348 12 c C -1.881 172.003 174.090 -0.344 0.000 1.203 12 c CA -3.203 52.970 56.329 -0.260 0.000 1.911 12 c CB 2.273 44.784 42.510 0.001 0.000 2.340 12 c HN -0.469 7.612 8.230 -0.248 0.000 0.511 13 Y N -1.008 119.362 120.300 0.117 0.000 2.665 13 Y HA 0.082 4.387 4.550 -0.410 0.000 0.336 13 Y C -0.017 175.663 175.900 -0.366 0.000 1.085 13 Y CA -0.540 57.440 58.100 -0.201 0.000 1.096 13 Y CB 2.284 40.632 38.460 -0.186 0.000 1.301 13 Y HN 0.041 8.334 8.280 0.022 0.000 0.493 14 R N -0.648 119.503 120.500 -0.582 0.000 3.025 14 R HA -0.255 3.848 4.340 -0.396 0.000 0.266 14 R C -1.746 174.396 176.300 -0.264 0.000 1.060 14 R CA 0.389 56.250 56.100 -0.398 0.000 0.690 14 R CB -2.158 28.068 30.300 -0.123 0.000 1.322 14 R HN 0.407 8.178 8.270 -0.832 0.000 0.382 15 F N -1.852 118.148 119.950 0.084 0.000 2.603 15 F HA 0.518 5.054 4.527 0.014 0.000 0.317 15 F C -1.573 174.248 175.800 0.035 0.000 1.066 15 F CA -3.431 54.603 58.000 0.057 0.000 0.941 15 F CB 1.140 40.207 39.000 0.111 0.000 1.291 15 F HN -0.417 7.021 8.300 -1.438 0.000 0.472 16 I N 2.309 123.017 120.570 0.230 0.000 2.740 16 I HA 0.251 4.518 4.170 0.161 0.000 0.303 16 I C -0.218 175.919 176.117 0.033 0.000 1.044 16 I CA -1.717 59.649 61.300 0.109 0.000 1.064 16 I CB 3.310 41.315 38.000 0.008 0.000 1.249 16 I HN -0.151 8.135 8.210 0.126 0.000 0.433 17 N N 4.679 123.415 118.700 0.060 0.000 2.063 17 N HA -0.450 4.553 4.740 0.123 -0.189 0.158 17 N C -0.728 174.795 175.510 0.021 0.000 0.717 17 N CA 3.034 56.120 53.050 0.058 0.000 0.861 17 N CB 0.131 38.633 38.487 0.025 0.000 0.936 17 N HN 0.270 8.699 8.380 0.083 0.000 1.115 18 K N -0.145 120.167 120.400 -0.146 0.000 2.621 18 K HA 0.130 4.241 4.320 -0.350 0.000 0.233 18 K C -1.364 175.010 176.600 -0.376 0.000 0.972 18 K CA -1.010 55.129 56.287 -0.247 0.000 0.988 18 K CB 0.230 32.684 32.500 -0.076 0.000 1.187 18 K HN -0.423 7.749 8.250 -0.131 0.000 0.471 19 K N 5.844 125.891 120.400 -0.588 0.000 2.526 19 K HA 0.421 4.541 4.320 -0.333 0.000 0.256 19 K C -1.398 175.064 176.600 -0.229 0.000 1.035 19 K CA -1.652 54.363 56.287 -0.454 0.000 1.011 19 K CB 1.231 33.349 32.500 -0.636 0.000 1.343 19 K HN 0.194 7.921 8.250 -0.872 0.000 0.510 20 I N -3.493 116.987 120.570 -0.150 0.000 3.264 20 I HA 0.371 4.528 4.170 -0.022 0.000 0.315 20 I C -2.470 173.640 176.117 -0.011 0.000 1.154 20 I CA -3.412 57.856 61.300 -0.053 0.000 0.962 20 I CB -0.542 37.430 38.000 -0.047 0.000 1.265 20 I HN -0.013 8.065 8.210 -0.220 0.000 0.463 21 P HA 0.295 4.747 4.420 0.054 0.000 0.226 21 P C -0.629 176.692 177.300 0.035 0.000 1.845 21 P CA -0.504 62.622 63.100 0.043 0.000 1.092 21 P CB -0.047 31.686 31.700 0.056 0.000 1.851 22 K N 1.497 121.909 120.400 0.020 0.000 2.559 22 K HA 0.140 4.473 4.320 0.022 0.000 0.236 22 K C -0.102 176.511 176.600 0.022 0.000 1.185 22 K CA -0.968 55.329 56.287 0.017 0.000 1.157 22 K CB -1.699 30.803 32.500 0.003 0.000 1.782 22 K HN 0.028 8.283 8.250 0.009 0.000 0.419 23 Q N -1.837 117.984 119.800 0.035 0.000 7.782 23 Q HA -0.245 4.121 4.340 0.044 0.000 0.362 23 Q C -0.884 175.153 176.000 0.062 0.000 1.113 23 Q CA 1.791 57.620 55.803 0.043 0.000 0.529 23 Q CB -0.935 27.822 28.738 0.031 0.000 0.158 23 Q HN 0.102 8.310 8.270 0.041 0.087 0.882 24 R N -1.180 119.359 120.500 0.065 0.000 2.987 24 R HA 0.358 4.766 4.340 0.113 0.000 0.248 24 R C -2.196 174.174 176.300 0.117 0.000 1.264 24 R CA -1.223 54.933 56.100 0.093 0.000 1.026 24 R CB 3.011 33.358 30.300 0.077 0.000 1.286 24 R HN -0.011 8.289 8.270 0.049 0.000 0.483 25 L N -1.328 119.990 121.223 0.159 0.000 5.602 25 L HA -0.060 4.513 4.340 0.196 -0.116 0.233 25 L C -2.194 174.852 176.870 0.294 0.000 1.128 25 L CA 0.087 55.064 54.840 0.228 0.000 0.716 25 L CB 1.138 43.339 42.059 0.236 0.000 1.411 25 L HN 0.297 8.619 8.230 0.152 0.000 0.183 26 E N 3.878 124.249 120.200 0.286 0.000 2.280 26 E HA 0.313 4.787 4.350 0.208 0.000 0.197 26 E C -0.540 176.207 176.600 0.246 0.000 0.913 26 E CA -0.072 56.479 56.400 0.251 0.000 0.995 26 E CB 0.979 30.769 29.700 0.150 0.000 0.991 26 E HN 0.762 9.275 8.360 0.255 0.000 0.484 27 S N 0.438 116.295 115.700 0.262 0.000 2.568 27 S HA 0.309 4.831 4.470 0.087 0.000 0.302 27 S C -2.233 172.575 174.600 0.346 0.000 1.082 27 S CA -1.210 57.108 58.200 0.197 0.000 1.009 27 S CB 2.010 65.259 63.200 0.081 0.000 1.069 27 S HN -0.573 7.894 8.310 0.260 0.000 0.500 28 Y N 0.681 121.091 120.300 0.184 0.000 2.524 28 Y HA 0.902 5.653 4.550 0.052 -0.170 0.344 28 Y C -1.570 174.344 175.900 0.023 0.000 1.012 28 Y CA -3.550 54.614 58.100 0.107 0.000 1.068 28 Y CB 2.611 41.118 38.460 0.078 0.000 1.249 28 Y HN 0.080 8.335 8.280 -0.041 0.000 0.468 29 R N 3.749 124.498 120.500 0.415 0.000 2.412 29 R HA 0.326 4.841 4.340 0.290 0.000 0.304 29 R C -1.514 174.922 176.300 0.227 0.000 1.066 29 R CA -1.195 55.074 56.100 0.280 0.000 0.923 29 R CB 1.757 32.150 30.300 0.155 0.000 1.156 29 R HN 0.827 9.168 8.270 0.310 0.115 0.513 30 R N 4.348 124.995 120.500 0.244 0.000 2.782 30 R HA 0.967 5.489 4.340 -0.026 -0.197 0.258 30 R C -0.085 176.257 176.300 0.070 0.000 1.055 30 R CA -1.413 54.705 56.100 0.030 0.000 1.065 30 R CB 3.161 33.372 30.300 -0.149 0.000 1.172 30 R HN 0.187 8.700 8.270 0.404 0.000 0.510 31 T N -2.471 112.103 114.554 0.033 0.000 2.893 31 T HA 0.371 4.759 4.350 0.064 0.000 0.279 31 T C 1.518 176.251 174.700 0.055 0.000 0.991 31 T CA -1.537 60.595 62.100 0.053 0.000 0.950 31 T CB 1.523 70.426 68.868 0.058 0.000 1.223 31 T HN 0.713 8.861 8.240 -0.003 0.090 0.585 32 T N 1.158 115.757 114.554 0.074 0.000 3.970 32 T HA -0.519 4.041 4.350 0.071 -0.167 0.237 32 T C 0.341 175.028 174.700 -0.022 0.000 1.155 32 T CA 2.508 64.636 62.100 0.046 0.000 1.633 32 T CB -1.527 67.447 68.868 0.176 0.000 0.868 32 T HN 0.393 8.686 8.240 0.088 0.000 0.712 33 S N 1.422 117.120 115.700 -0.004 0.000 3.373 33 S HA -0.439 4.011 4.470 -0.033 0.000 0.158 33 S C -1.098 173.474 174.600 -0.047 0.000 0.370 33 S CA 1.289 59.478 58.200 -0.019 0.000 1.391 33 S CB -0.403 62.791 63.200 -0.009 0.000 0.753 33 S HN -0.155 8.072 8.310 0.017 0.093 0.251 34 S N -2.518 113.152 115.700 -0.049 0.000 4.043 34 S HA -0.123 4.349 4.470 -0.130 -0.080 0.402 34 S C -1.104 173.443 174.600 -0.089 0.000 0.815 34 S CA 0.866 59.031 58.200 -0.060 0.000 0.987 34 S CB -1.538 61.627 63.200 -0.059 0.000 0.643 34 S HN -0.242 8.472 8.310 -0.021 -0.416 0.663 35 H N -1.577 117.492 119.070 -0.002 0.000 2.176 35 H HA 0.067 4.623 4.556 0.001 0.000 0.228 35 H C -0.866 174.460 175.328 -0.003 0.000 0.879 35 H CA 0.949 56.996 56.048 -0.001 0.000 1.027 35 H CB 2.858 32.620 29.762 -0.001 0.000 1.356 35 H HN 0.182 9.073 8.280 0.066 -0.572 0.425 36 c N -0.217 118.459 118.600 0.125 0.000 2.401 36 c HA 0.307 4.901 4.570 0.041 0.000 0.356 36 c C -1.075 173.033 174.090 0.030 0.000 1.192 36 c CA -3.776 52.584 56.329 0.051 0.000 2.028 36 c CB -0.063 42.462 42.510 0.025 0.000 2.344 36 c HN -0.165 8.463 8.230 0.137 -0.316 0.525 37 P HA -0.245 4.182 4.420 0.012 0.000 0.220 37 P C -0.344 176.957 177.300 0.002 0.000 1.155 37 P CA 2.395 65.501 63.100 0.010 0.000 0.880 37 P CB 0.129 31.835 31.700 0.011 0.000 0.790 38 R N -6.827 113.670 120.500 -0.004 0.000 2.055 38 R HA 0.236 4.563 4.340 -0.020 0.000 0.190 38 R C -0.443 175.849 176.300 -0.014 0.000 1.443 38 R CA -0.791 55.297 56.100 -0.018 0.000 1.188 38 R CB 2.170 32.450 30.300 -0.034 0.000 1.068 38 R HN -0.349 7.898 8.270 -0.000 0.023 0.475 39 E N -5.016 115.176 120.200 -0.013 0.000 6.042 39 E HA -0.223 4.134 4.350 0.012 0.000 0.553 39 E C -2.585 173.993 176.600 -0.036 0.000 1.448 39 E CA -0.149 56.251 56.400 -0.000 0.000 3.050 39 E CB 0.056 29.770 29.700 0.023 0.000 0.781 39 E HN -0.246 8.102 8.360 -0.021 0.000 0.262 40 A N -2.163 120.638 122.820 -0.032 0.000 2.346 40 A HA 0.518 4.789 4.320 -0.081 0.000 0.313 40 A C -2.124 175.425 177.584 -0.058 0.000 1.140 40 A CA -1.794 50.209 52.037 -0.056 0.000 0.826 40 A CB 3.643 22.611 19.000 -0.053 0.000 1.332 40 A HN 0.460 8.607 8.150 -0.005 0.000 0.457 41 V N -1.738 118.138 119.914 -0.063 0.000 2.680 41 V HA 0.583 4.814 4.120 -0.084 -0.161 0.309 41 V C -1.077 175.044 176.094 0.046 0.000 1.052 41 V CA -1.392 60.860 62.300 -0.079 0.000 0.908 41 V CB 3.049 34.740 31.823 -0.219 0.000 1.001 41 V HN -0.117 8.040 8.190 -0.054 0.000 0.431 42 I N 2.202 122.809 120.570 0.061 0.000 2.608 42 I HA 0.768 5.325 4.170 0.250 -0.236 0.295 42 I C -1.395 174.822 176.117 0.166 0.000 1.049 42 I CA -1.731 59.672 61.300 0.172 0.000 1.063 42 I CB 4.235 42.323 38.000 0.148 0.000 1.248 42 I HN 0.896 9.000 8.210 0.009 0.111 0.424 43 F N 5.503 125.498 119.950 0.075 0.000 2.482 43 F HA 0.478 5.168 4.527 0.088 -0.110 0.331 43 F C -1.741 174.110 175.800 0.085 0.000 1.115 43 F CA -1.141 56.883 58.000 0.040 0.000 0.955 43 F CB 4.103 43.055 39.000 -0.080 0.000 1.136 43 F HN 1.024 9.474 8.300 0.437 0.113 0.452 44 K N 6.015 126.593 120.400 0.296 0.000 2.449 44 K HA 0.930 5.582 4.320 0.170 -0.230 0.257 44 K C -1.419 175.305 176.600 0.206 0.000 0.989 44 K CA -1.689 54.720 56.287 0.204 0.000 0.916 44 K CB 2.263 34.863 32.500 0.167 0.000 1.136 44 K HN 0.878 9.328 8.250 0.332 0.000 0.439 45 T N 5.760 120.407 114.554 0.155 0.000 2.844 45 T HA 0.260 4.747 4.350 0.142 -0.052 0.274 45 T C -0.211 174.531 174.700 0.069 0.000 0.991 45 T CA -2.259 59.908 62.100 0.112 0.000 0.983 45 T CB 2.398 71.311 68.868 0.074 0.000 1.310 45 T HN 1.083 9.310 8.240 0.140 0.097 0.596 46 K N 2.940 123.370 120.400 0.051 0.000 3.966 46 K HA -0.312 4.029 4.320 0.036 0.000 0.269 46 K C -1.488 175.127 176.600 0.026 0.000 0.755 46 K CA 1.657 57.962 56.287 0.030 0.000 0.541 46 K CB -2.501 30.000 32.500 0.002 0.000 1.898 46 K HN 0.535 8.818 8.250 0.056 0.000 0.433 47 L N -4.700 116.544 121.223 0.035 0.000 2.494 47 L HA -0.312 4.048 4.340 0.033 0.000 0.652 47 L C -1.722 175.169 176.870 0.035 0.000 1.324 47 L CA -0.244 54.615 54.840 0.031 0.000 1.243 47 L CB -0.800 41.272 42.059 0.021 0.000 2.109 47 L HN -0.835 7.349 8.230 0.047 0.074 0.836 48 D N -4.932 115.496 120.400 0.046 0.000 2.971 48 D HA -0.406 4.399 4.640 0.067 -0.125 0.212 48 D C -0.521 175.810 176.300 0.051 0.000 1.243 48 D CA 1.714 55.746 54.000 0.053 0.000 0.781 48 D CB -1.414 39.413 40.800 0.045 0.000 0.894 48 D HN 0.052 8.453 8.370 0.051 0.000 0.392 49 K N 0.844 121.278 120.400 0.057 0.000 2.444 49 K HA 0.372 4.722 4.320 0.051 0.000 0.252 49 K C -2.108 174.538 176.600 0.076 0.000 0.993 49 K CA -1.660 54.660 56.287 0.054 0.000 0.847 49 K CB 4.078 36.599 32.500 0.036 0.000 1.340 49 K HN 0.006 8.184 8.250 0.064 0.111 0.446 50 E N 0.212 120.458 120.200 0.077 0.000 2.199 50 E HA 0.952 5.673 4.350 0.140 -0.287 0.269 50 E C -0.720 175.943 176.600 0.105 0.000 0.899 50 E CA -1.432 55.032 56.400 0.106 0.000 0.772 50 E CB 2.611 32.372 29.700 0.102 0.000 1.155 50 E HN 0.088 8.486 8.360 0.064 0.000 0.408 51 I N 0.242 120.903 120.570 0.151 0.000 2.846 51 I HA 0.374 4.625 4.170 0.136 0.000 0.307 51 I C -1.658 174.623 176.117 0.272 0.000 1.053 51 I CA -2.961 58.438 61.300 0.165 0.000 1.050 51 I CB 4.087 42.128 38.000 0.068 0.000 1.239 51 I HN 0.648 8.975 8.210 0.195 0.000 0.439 52 c N 3.245 122.038 118.600 0.321 0.000 2.562 52 c HA 0.955 5.929 4.570 0.306 -0.221 0.332 52 c C -1.117 173.209 174.090 0.393 0.000 1.201 52 c CA -2.687 53.868 56.329 0.377 0.000 1.803 52 c CB 3.038 45.776 42.510 0.381 0.000 2.328 52 c HN 0.562 8.978 8.230 0.310 0.000 0.500 53 A N 5.236 128.136 122.820 0.133 0.000 3.234 53 A HA 0.335 4.039 4.320 -1.025 0.000 0.247 53 A C -1.752 175.439 177.584 -0.655 0.000 0.938 53 A CA -0.379 51.425 52.037 -0.389 0.000 1.039 53 A CB 1.049 20.111 19.000 0.104 0.000 1.197 53 A HN 0.906 9.063 8.150 0.165 0.092 0.498 54 D N 0.932 120.911 120.400 -0.702 0.000 2.374 54 D HA 0.402 4.876 4.640 -0.277 0.000 0.239 54 D C -1.961 174.286 176.300 -0.089 0.000 0.991 54 D CA -2.776 51.058 54.000 -0.277 0.000 0.960 54 D CB 1.605 42.350 40.800 -0.092 0.000 1.284 54 D HN -0.704 7.249 8.370 -0.696 0.000 0.512 55 P HA 0.366 4.733 4.420 -0.088 0.000 0.324 55 P C -1.900 175.385 177.300 -0.025 0.000 1.720 55 P CA 0.167 63.251 63.100 -0.027 0.000 1.431 55 P CB 0.935 32.654 31.700 0.032 0.000 1.700 56 T N -6.535 108.000 114.554 -0.031 0.000 3.192 56 T HA 0.181 4.554 4.350 -0.016 -0.032 0.295 56 T C -1.311 173.371 174.700 -0.030 0.000 0.947 56 T CA -0.454 61.638 62.100 -0.013 0.000 0.916 56 T CB 1.210 70.094 68.868 0.027 0.000 1.169 56 T HN -0.536 7.672 8.240 -0.053 0.000 0.540 57 Q N 1.573 121.320 119.800 -0.088 0.000 2.341 57 Q HA 0.228 4.558 4.340 -0.017 0.000 0.268 57 Q C 0.232 176.082 176.000 -0.250 0.000 1.013 57 Q CA -1.661 54.076 55.803 -0.110 0.000 0.798 57 Q CB 2.783 31.534 28.738 0.020 0.000 1.253 57 Q HN -0.552 7.635 8.270 -0.137 0.000 0.457 58 K N 6.914 127.268 120.400 -0.077 0.000 2.091 58 K HA -0.454 3.850 4.320 -0.027 0.000 0.225 58 K C 1.345 177.924 176.600 -0.035 0.000 1.028 58 K CA 2.960 59.234 56.287 -0.022 0.000 0.965 58 K CB -1.985 30.554 32.500 0.065 0.000 0.786 58 K HN 0.529 8.744 8.250 -0.012 0.028 0.459 59 W N -1.893 119.417 121.300 0.017 0.000 2.325 59 W HA -0.250 4.439 4.660 0.048 0.000 0.299 59 W C 1.862 178.468 176.519 0.145 0.000 1.215 59 W CA 1.318 58.683 57.345 0.033 0.000 1.244 59 W CB -1.153 28.278 29.460 -0.049 0.000 1.140 59 W HN -0.077 8.183 8.180 0.183 0.031 0.523 60 V N 2.474 121.763 119.914 -1.041 0.000 2.379 60 V HA -0.515 3.380 4.120 -0.376 0.000 0.245 60 V C 2.110 178.119 176.094 -0.142 0.000 1.044 60 V CA 3.809 65.675 62.300 -0.723 0.000 1.036 60 V CB -0.668 30.630 31.823 -0.874 0.000 0.664 60 V HN 0.220 7.381 8.190 -1.536 0.108 0.453 61 Q N 0.097 119.787 119.800 -0.183 0.000 2.012 61 Q HA -0.472 3.822 4.340 -0.076 0.000 0.211 61 Q C 2.628 178.642 176.000 0.022 0.000 1.009 61 Q CA 3.309 59.074 55.803 -0.063 0.000 0.866 61 Q CB -1.000 27.706 28.738 -0.053 0.000 0.945 61 Q HN -0.131 7.764 8.270 -0.300 0.195 0.414 62 D N -0.406 120.026 120.400 0.053 0.000 2.078 62 D HA -0.298 4.389 4.640 0.079 0.000 0.193 62 D C 2.018 178.436 176.300 0.196 0.000 0.990 62 D CA 3.915 57.975 54.000 0.099 0.000 0.827 62 D CB -0.122 40.725 40.800 0.079 0.000 0.975 62 D HN -0.083 8.300 8.370 0.023 0.000 0.451 63 F N 1.015 121.030 119.950 0.108 0.000 2.015 63 F HA -0.552 4.163 4.527 0.313 0.000 0.297 63 F C 1.337 177.216 175.800 0.132 0.000 1.141 63 F CA 3.621 61.752 58.000 0.218 0.000 1.192 63 F CB 0.046 39.260 39.000 0.356 0.000 0.957 63 F HN -0.150 8.171 8.300 0.297 0.158 0.491 64 M N -0.478 119.176 119.600 0.091 0.000 2.270 64 M HA -0.636 3.732 4.480 -0.186 0.000 0.254 64 M C 1.715 177.963 176.300 -0.087 0.000 1.072 64 M CA 3.401 58.666 55.300 -0.060 0.000 1.077 64 M CB -0.421 32.170 32.600 -0.015 0.000 1.288 64 M HN 0.329 8.742 8.290 0.358 0.091 0.424 65 K N -4.335 116.055 120.400 -0.017 0.000 2.280 65 K HA -0.310 4.001 4.320 -0.014 0.000 0.202 65 K C 1.527 178.148 176.600 0.035 0.000 1.047 65 K CA 2.472 58.764 56.287 0.009 0.000 0.942 65 K CB -0.107 32.411 32.500 0.031 0.000 0.739 65 K HN -0.314 7.939 8.250 0.018 0.008 0.457 66 H N -1.140 117.879 119.070 -0.086 0.000 2.439 66 H HA 0.070 4.600 4.556 -0.043 0.000 0.299 66 H C 1.527 176.768 175.328 -0.145 0.000 1.033 66 H CA 2.341 58.344 56.048 -0.075 0.000 1.348 66 H CB 1.858 31.614 29.762 -0.009 0.000 1.449 66 H HN -0.294 7.848 8.280 0.079 0.186 0.544 67 L N -0.011 121.016 121.223 -0.326 0.000 1.970 67 L HA -0.322 3.752 4.340 -0.443 0.000 0.212 67 L C 1.657 178.341 176.870 -0.309 0.000 1.071 67 L CA 2.901 57.465 54.840 -0.459 0.000 0.751 67 L CB -0.973 40.557 42.059 -0.882 0.000 0.889 67 L HN 0.293 8.263 8.230 -0.258 0.105 0.432 68 D N -2.100 118.162 120.400 -0.229 0.000 2.558 68 D HA -0.425 4.126 4.640 -0.148 0.000 0.190 68 D C 0.753 176.972 176.300 -0.135 0.000 1.047 68 D CA 3.252 57.162 54.000 -0.149 0.000 0.880 68 D CB 0.215 40.959 40.800 -0.093 0.000 0.926 68 D HN -0.259 7.977 8.370 -0.224 0.000 0.465 69 K N -4.635 115.681 120.400 -0.140 0.000 2.128 69 K HA -0.154 4.109 4.320 -0.096 0.000 0.202 69 K C 1.105 177.625 176.600 -0.133 0.000 1.050 69 K CA 0.632 56.847 56.287 -0.120 0.000 0.966 69 K CB 0.292 32.738 32.500 -0.089 0.000 0.759 69 K HN -0.474 7.637 8.250 -0.156 0.046 0.454 70 K N -2.850 117.443 120.400 -0.179 0.000 2.298 70 K HA -0.399 3.835 4.320 -0.144 0.000 0.206 70 K C 0.927 177.474 176.600 -0.089 0.000 0.807 70 K CA 1.974 58.177 56.287 -0.140 0.000 1.023 70 K CB -1.518 30.890 32.500 -0.152 0.000 1.086 70 K HN -0.432 7.673 8.250 -0.241 0.000 0.566 71 T N -2.201 112.302 114.554 -0.085 0.000 2.888 71 T HA 0.203 4.519 4.350 -0.057 0.000 0.288 71 T C -1.779 172.883 174.700 -0.064 0.000 1.063 71 T CA -1.741 60.321 62.100 -0.064 0.000 1.010 71 T CB 1.872 70.706 68.868 -0.057 0.000 1.214 71 T HN -0.197 7.946 8.240 -0.104 0.035 0.533 72 Q N -1.074 118.695 119.800 -0.052 0.000 2.814 72 Q HA 0.264 4.573 4.340 -0.052 0.000 0.283 72 Q C -1.035 174.939 176.000 -0.043 0.000 1.071 72 Q CA -1.266 54.509 55.803 -0.046 0.000 0.849 72 Q CB 2.481 31.196 28.738 -0.038 0.000 1.437 72 Q HN 0.090 8.332 8.270 -0.046 0.000 0.492 73 T N -0.923 113.608 114.554 -0.038 0.000 3.101 73 T HA 0.077 4.409 4.350 -0.029 0.000 0.354 73 T C -2.616 172.066 174.700 -0.031 0.000 1.801 73 T CA -0.519 61.561 62.100 -0.033 0.000 1.034 73 T CB 0.628 69.474 68.868 -0.036 0.000 1.882 73 T HN -0.139 8.079 8.240 -0.037 0.000 0.525 74 P HA 0.374 4.778 4.420 -0.026 0.000 0.302 74 P C -1.253 176.033 177.300 -0.023 0.000 1.364 74 P CA -0.724 62.362 63.100 -0.024 0.000 1.045 74 P CB 2.098 33.786 31.700 -0.021 0.000 1.368 75 K N 0.300 120.687 120.400 -0.022 0.000 3.018 75 K HA -0.250 4.057 4.320 -0.021 0.000 0.236 75 K C -1.190 175.398 176.600 -0.020 0.000 0.824 75 K CA 0.614 56.889 56.287 -0.020 0.000 0.597 75 K CB -1.244 31.246 32.500 -0.017 0.000 1.385 75 K HN 0.253 8.490 8.250 -0.022 0.000 0.488 76 L N 0.000 121.210 121.223 -0.022 0.000 2.949 76 L HA 0.000 4.329 4.340 -0.019 0.000 0.249 76 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 76 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 76 L HN 0.000 8.148 8.230 -0.025 0.068 0.502