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 2r63_1_A DATA FIRST_RESID 1 DATA SEQUENCE SISSRVKSKM IQLGLNQAEL AQKVGTTQQS IEQLENGKTK RPRFLPELAS DATA SEQUENCE ALGVSVDWLL NGT 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 S HA 0.000 4.431 4.470 -0.065 0.000 0.327 1 S C 0.000 174.561 174.600 -0.065 0.000 1.055 1 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 I N 3.752 124.271 120.570 -0.086 0.000 2.145 2 I HA -0.384 3.683 4.170 -0.172 0.000 0.244 2 I C 0.888 176.967 176.117 -0.065 0.000 1.075 2 I CA 2.938 64.170 61.300 -0.114 0.000 1.332 2 I CB 0.068 37.998 38.000 -0.116 0.000 1.033 2 I HN 0.438 8.598 8.210 -0.084 0.000 0.410 3 S N -0.755 114.929 115.700 -0.027 0.000 2.383 3 S HA -0.463 4.026 4.470 0.032 0.000 0.229 3 S C 1.893 176.505 174.600 0.020 0.000 1.030 3 S CA 3.335 61.543 58.200 0.013 0.000 1.002 3 S CB -0.620 62.594 63.200 0.023 0.000 0.829 3 S HN 0.341 8.623 8.310 -0.033 0.008 0.467 4 S N 1.205 116.907 115.700 0.003 0.000 2.359 4 S HA -0.349 4.134 4.470 0.022 0.000 0.224 4 S C 1.827 176.443 174.600 0.026 0.000 1.035 4 S CA 3.451 61.658 58.200 0.011 0.000 1.018 4 S CB -0.331 62.867 63.200 -0.003 0.000 0.876 4 S HN 0.018 8.208 8.310 -0.013 0.112 0.448 5 R N 1.052 121.549 120.500 -0.004 0.000 2.080 5 R HA -0.318 4.053 4.340 0.052 0.000 0.236 5 R C 2.802 179.193 176.300 0.151 0.000 1.137 5 R CA 3.174 59.284 56.100 0.018 0.000 0.943 5 R CB -0.104 30.078 30.300 -0.197 0.000 0.846 5 R HN -0.730 7.413 8.270 -0.044 0.101 0.431 6 V N 0.034 120.026 119.914 0.130 0.000 2.214 6 V HA -0.561 3.735 4.120 0.293 0.000 0.247 6 V C 1.606 177.785 176.094 0.142 0.000 1.051 6 V CA 4.341 66.753 62.300 0.187 0.000 1.003 6 V CB -0.459 31.450 31.823 0.144 0.000 0.635 6 V HN -0.088 8.131 8.190 0.048 0.000 0.447 7 K N -0.869 119.589 120.400 0.097 0.000 2.000 7 K HA -0.384 3.979 4.320 0.071 0.000 0.218 7 K C 2.752 179.396 176.600 0.073 0.000 1.053 7 K CA 3.492 59.823 56.287 0.073 0.000 0.946 7 K CB -0.219 32.313 32.500 0.053 0.000 0.723 7 K HN 0.276 8.469 8.250 0.083 0.106 0.446 8 S N -1.709 114.035 115.700 0.073 0.000 2.400 8 S HA -0.304 4.197 4.470 0.051 0.000 0.232 8 S C 2.320 176.965 174.600 0.074 0.000 1.025 8 S CA 3.488 61.727 58.200 0.066 0.000 0.993 8 S CB -0.809 62.429 63.200 0.063 0.000 0.808 8 S HN 0.230 8.478 8.310 0.070 0.104 0.478 9 K N 2.729 123.192 120.400 0.105 0.000 1.985 9 K HA -0.275 4.088 4.320 0.071 0.000 0.210 9 K C 2.111 178.744 176.600 0.055 0.000 1.047 9 K CA 2.539 58.879 56.287 0.088 0.000 0.932 9 K CB -0.289 32.288 32.500 0.128 0.000 0.716 9 K HN -0.812 7.497 8.250 0.135 0.023 0.439 10 M N -0.654 118.982 119.600 0.060 0.000 2.089 10 M HA -0.517 3.982 4.480 0.031 0.000 0.257 10 M C 2.326 178.645 176.300 0.031 0.000 1.071 10 M CA 4.641 59.966 55.300 0.041 0.000 1.096 10 M CB -0.191 32.436 32.600 0.046 0.000 1.330 10 M HN -0.530 7.809 8.290 0.082 0.000 0.403 11 I N -0.411 120.180 120.570 0.035 0.000 2.091 11 I HA -0.486 3.812 4.170 0.022 -0.114 0.239 11 I C 2.251 178.381 176.117 0.022 0.000 1.061 11 I CA 4.056 65.372 61.300 0.027 0.000 1.317 11 I CB -0.183 37.834 38.000 0.029 0.000 1.031 11 I HN 0.268 8.505 8.210 0.044 0.000 0.401 12 Q N -1.961 117.853 119.800 0.024 0.000 2.096 12 Q HA -0.291 4.059 4.340 0.016 0.000 0.204 12 Q C 2.419 178.426 176.000 0.011 0.000 0.982 12 Q CA 2.570 58.384 55.803 0.018 0.000 0.850 12 Q CB -0.139 28.611 28.738 0.021 0.000 0.901 12 Q HN -0.603 7.686 8.270 0.032 0.000 0.422 13 L N -4.019 117.211 121.223 0.011 0.000 2.191 13 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 13 L C 1.186 178.059 176.870 0.005 0.000 1.103 13 L CA 1.394 56.236 54.840 0.004 0.000 0.769 13 L CB 0.204 42.265 42.059 0.003 0.000 0.908 13 L HN -0.049 8.128 8.230 0.017 0.064 0.438 14 G N -4.179 104.626 108.800 0.008 0.000 2.231 14 G HA2 -0.332 3.685 3.960 0.008 0.000 0.206 14 G HA3 -0.332 3.631 3.960 0.004 0.000 0.206 14 G C -0.274 174.630 174.900 0.008 0.000 0.996 14 G CA -0.308 44.797 45.100 0.007 0.000 0.645 14 G HN 0.047 8.108 8.290 0.012 0.236 0.498 15 L N 1.114 122.344 121.223 0.011 0.000 2.468 15 L HA 0.338 4.683 4.340 0.007 0.000 0.254 15 L C -1.284 175.594 176.870 0.014 0.000 1.171 15 L CA -0.203 54.644 54.840 0.011 0.000 0.809 15 L CB 1.338 43.404 42.059 0.013 0.000 1.155 15 L HN -0.030 8.088 8.230 0.013 0.120 0.473 16 N N -3.120 115.587 118.700 0.012 0.000 3.278 16 N HA 0.158 4.910 4.740 0.019 0.000 0.307 16 N C 0.440 175.956 175.510 0.010 0.000 1.551 16 N CA -0.660 52.398 53.050 0.013 0.000 0.794 16 N CB 1.259 39.751 38.487 0.009 0.000 1.770 16 N HN -0.129 8.255 8.380 0.008 0.000 0.612 17 Q N -1.180 118.626 119.800 0.009 0.000 2.096 17 Q HA -0.385 3.961 4.340 0.010 0.000 0.204 17 Q C 1.861 177.853 176.000 -0.012 0.000 0.982 17 Q CA 4.249 60.054 55.803 0.003 0.000 0.850 17 Q CB -0.330 28.411 28.738 0.004 0.000 0.901 17 Q HN 0.494 8.770 8.270 0.011 0.000 0.422 18 A N -0.924 121.888 122.820 -0.012 0.000 1.832 18 A HA -0.223 4.295 4.320 -0.028 -0.214 0.214 18 A C 1.789 179.359 177.584 -0.023 0.000 1.200 18 A CA 3.079 55.104 52.037 -0.020 0.000 0.610 18 A CB -0.697 18.295 19.000 -0.014 0.000 0.842 18 A HN 0.446 8.968 8.150 -0.006 -0.376 0.444 19 E N -0.583 119.609 120.200 -0.014 0.000 2.086 19 E HA -0.368 3.974 4.350 -0.014 0.000 0.205 19 E C 2.426 179.017 176.600 -0.015 0.000 1.027 19 E CA 3.091 59.484 56.400 -0.012 0.000 0.830 19 E CB -0.815 28.882 29.700 -0.004 0.000 0.751 19 E HN -0.174 8.180 8.360 -0.009 0.000 0.456 20 L N -0.916 120.301 121.223 -0.009 0.000 1.951 20 L HA -0.457 3.886 4.340 0.005 0.000 0.222 20 L C 1.499 178.343 176.870 -0.044 0.000 1.078 20 L CA 3.537 58.372 54.840 -0.007 0.000 0.778 20 L CB -0.563 41.503 42.059 0.013 0.000 0.893 20 L HN 0.153 8.381 8.230 -0.003 0.000 0.436 21 A N -2.593 120.183 122.820 -0.073 0.000 1.917 21 A HA -0.491 3.698 4.320 -0.219 0.000 0.219 21 A C 2.039 179.552 177.584 -0.118 0.000 1.182 21 A CA 3.193 55.147 52.037 -0.139 0.000 0.633 21 A CB -0.879 18.046 19.000 -0.126 0.000 0.819 21 A HN 0.099 8.103 8.150 -0.053 0.114 0.448 22 Q N -0.875 118.882 119.800 -0.071 0.000 1.975 22 Q HA -0.455 3.851 4.340 -0.057 0.000 0.205 22 Q C 2.281 178.255 176.000 -0.045 0.000 0.990 22 Q CA 3.012 58.783 55.803 -0.052 0.000 0.845 22 Q CB -0.130 28.588 28.738 -0.034 0.000 0.913 22 Q HN 0.127 8.356 8.270 -0.057 0.007 0.420 23 K N -1.699 118.682 120.400 -0.032 0.000 2.063 23 K HA -0.267 4.045 4.320 -0.014 0.000 0.208 23 K C 2.414 179.005 176.600 -0.014 0.000 1.048 23 K CA 2.695 58.972 56.287 -0.016 0.000 0.928 23 K CB -0.005 32.492 32.500 -0.006 0.000 0.713 23 K HN -0.107 8.125 8.250 -0.030 0.000 0.442 24 V N -3.842 116.055 119.914 -0.029 0.000 2.295 24 V HA -0.278 3.860 4.120 0.030 0.000 0.246 24 V C 0.725 176.792 176.094 -0.044 0.000 1.049 24 V CA 2.107 64.393 62.300 -0.024 0.000 1.024 24 V CB 0.677 32.446 31.823 -0.090 0.000 0.648 24 V HN -0.012 8.140 8.190 -0.045 0.011 0.447 25 G N -2.338 106.411 108.800 -0.086 0.000 2.203 25 G HA2 -0.302 3.661 3.960 -0.071 0.000 0.231 25 G HA3 -0.302 3.634 3.960 -0.040 0.000 0.231 25 G C -0.565 174.259 174.900 -0.126 0.000 1.058 25 G CA 0.082 45.136 45.100 -0.077 0.000 0.781 25 G HN -0.209 7.827 8.290 -0.102 0.192 0.496 26 T N 1.161 115.562 114.554 -0.255 0.000 2.876 26 T HA 0.368 4.582 4.350 -0.226 0.000 0.277 26 T C -0.802 173.753 174.700 -0.242 0.000 0.997 26 T CA -2.168 59.714 62.100 -0.363 0.000 0.966 26 T CB 1.580 69.849 68.868 -0.997 0.000 1.312 26 T HN -0.228 7.855 8.240 -0.261 0.000 0.598 27 T N -1.784 112.644 114.554 -0.209 0.000 2.909 27 T HA 0.149 4.441 4.350 -0.097 0.000 0.286 27 T C 0.757 175.378 174.700 -0.133 0.000 1.002 27 T CA -0.871 61.156 62.100 -0.122 0.000 1.074 27 T CB 1.450 70.281 68.868 -0.062 0.000 0.984 27 T HN -0.204 7.881 8.240 -0.258 0.000 0.495 28 Q N 4.344 124.093 119.800 -0.085 0.000 2.061 28 Q HA -0.453 3.837 4.340 -0.084 0.000 0.204 28 Q C 2.205 178.180 176.000 -0.041 0.000 0.984 28 Q CA 3.907 59.671 55.803 -0.065 0.000 0.846 28 Q CB -0.312 28.401 28.738 -0.041 0.000 0.902 28 Q HN 0.597 8.827 8.270 -0.067 0.000 0.421 29 Q N -1.970 117.816 119.800 -0.024 0.000 2.133 29 Q HA -0.351 3.992 4.340 0.006 0.000 0.208 29 Q C 2.150 178.164 176.000 0.023 0.000 0.991 29 Q CA 3.124 58.928 55.803 0.001 0.000 0.867 29 Q CB -1.027 27.714 28.738 0.005 0.000 0.911 29 Q HN 0.447 8.701 8.270 -0.027 0.000 0.417 30 S N 0.123 115.830 115.700 0.013 0.000 2.399 30 S HA -0.241 4.318 4.470 0.149 0.000 0.231 30 S C 1.928 176.625 174.600 0.162 0.000 1.022 30 S CA 3.466 61.730 58.200 0.106 0.000 0.983 30 S CB -0.381 62.870 63.200 0.086 0.000 0.803 30 S HN -0.416 7.741 8.310 -0.038 0.130 0.480 31 I N 1.139 121.739 120.570 0.050 0.000 2.202 31 I HA -0.424 3.862 4.170 0.193 0.000 0.242 31 I C 1.534 177.702 176.117 0.085 0.000 1.091 31 I CA 1.770 63.123 61.300 0.088 0.000 1.368 31 I CB -1.255 36.752 38.000 0.012 0.000 1.058 31 I HN -0.106 7.948 8.210 -0.029 0.139 0.410 32 E N 0.688 120.918 120.200 0.050 0.000 2.058 32 E HA -0.448 3.925 4.350 0.038 0.000 0.194 32 E C 2.150 178.782 176.600 0.053 0.000 0.997 32 E CA 3.001 59.427 56.400 0.042 0.000 0.801 32 E CB -0.288 29.428 29.700 0.026 0.000 0.746 32 E HN -0.726 7.653 8.360 0.032 0.000 0.450 33 Q N -1.074 118.766 119.800 0.065 0.000 2.096 33 Q HA -0.230 4.136 4.340 0.044 0.000 0.204 33 Q C 2.954 178.995 176.000 0.068 0.000 0.982 33 Q CA 2.549 58.391 55.803 0.065 0.000 0.850 33 Q CB 0.178 28.962 28.738 0.078 0.000 0.901 33 Q HN -0.079 8.231 8.270 0.066 0.000 0.422 34 L N 1.010 122.298 121.223 0.107 0.000 2.013 34 L HA -0.281 4.087 4.340 0.046 0.000 0.212 34 L C 1.882 178.780 176.870 0.047 0.000 1.073 34 L CA 3.168 58.059 54.840 0.085 0.000 0.753 34 L CB -0.586 41.570 42.059 0.162 0.000 0.890 34 L HN 0.287 8.411 8.230 0.151 0.196 0.432 35 E N -2.454 117.777 120.200 0.051 0.000 2.485 35 E HA -0.164 4.200 4.350 0.023 0.000 0.194 35 E C 0.235 176.848 176.600 0.022 0.000 1.098 35 E CA 1.181 57.600 56.400 0.032 0.000 0.878 35 E CB -0.355 29.366 29.700 0.034 0.000 0.939 35 E HN -0.526 7.782 8.360 0.067 0.093 0.503 36 N N -1.333 117.380 118.700 0.022 0.000 2.230 36 N HA 0.021 4.768 4.740 0.011 0.000 0.202 36 N C -0.111 175.402 175.510 0.006 0.000 1.119 36 N CA -0.993 52.065 53.050 0.014 0.000 0.851 36 N CB 0.347 38.845 38.487 0.018 0.000 0.990 36 N HN -0.449 7.709 8.380 0.030 0.240 0.497 37 G N -0.172 108.629 108.800 0.002 0.000 2.283 37 G HA2 -0.316 3.635 3.960 -0.016 0.000 0.280 37 G HA3 -0.316 3.637 3.960 -0.011 0.000 0.280 37 G C 0.420 175.313 174.900 -0.011 0.000 1.029 37 G CA 1.295 46.389 45.100 -0.010 0.000 0.840 37 G HN -0.317 7.904 8.290 0.006 0.072 0.505 38 K N -1.998 118.399 120.400 -0.005 0.000 2.243 38 K HA 0.016 4.333 4.320 -0.005 0.000 0.201 38 K C -0.437 176.154 176.600 -0.014 0.000 1.051 38 K CA 1.129 57.413 56.287 -0.004 0.000 0.970 38 K CB 1.137 33.642 32.500 0.008 0.000 0.755 38 K HN -0.417 7.813 8.250 0.003 0.021 0.465 39 T N 0.102 114.640 114.554 -0.027 0.000 3.105 39 T HA 0.177 4.505 4.350 -0.037 0.000 0.321 39 T C -0.432 174.227 174.700 -0.069 0.000 1.135 39 T CA -0.578 61.496 62.100 -0.043 0.000 1.053 39 T CB 2.366 71.210 68.868 -0.041 0.000 1.133 39 T HN -0.284 7.940 8.240 -0.027 0.000 0.463 40 K N 3.197 123.556 120.400 -0.068 0.000 2.076 40 K HA -0.091 4.179 4.320 -0.083 0.000 0.204 40 K C -0.133 176.405 176.600 -0.103 0.000 1.051 40 K CA 1.583 57.823 56.287 -0.079 0.000 0.949 40 K CB 0.332 32.795 32.500 -0.062 0.000 0.726 40 K HN 0.350 8.567 8.250 -0.056 0.000 0.443 41 R N 0.312 120.753 120.500 -0.098 0.000 2.755 41 R HA 0.314 4.578 4.340 -0.127 0.000 0.268 41 R C -2.150 174.056 176.300 -0.157 0.000 1.295 41 R CA -2.326 53.706 56.100 -0.115 0.000 1.379 41 R CB -0.469 29.787 30.300 -0.073 0.000 1.170 41 R HN -0.433 7.791 8.270 -0.078 0.000 0.584 42 P HA 0.123 4.408 4.420 -0.225 0.000 0.274 42 P C -0.004 177.070 177.300 -0.377 0.000 1.237 42 P CA -0.854 61.998 63.100 -0.413 0.000 0.793 42 P CB 1.368 32.538 31.700 -0.883 0.000 0.977 43 R N -1.026 119.384 120.500 -0.149 0.000 2.823 43 R HA -0.102 4.243 4.340 0.007 0.000 0.250 43 R C -0.835 175.610 176.300 0.243 0.000 1.332 43 R CA 0.678 56.822 56.100 0.075 0.000 1.259 43 R CB -1.973 28.424 30.300 0.162 0.000 1.225 43 R HN 0.558 8.808 8.270 -0.033 0.000 0.545 44 F N -7.226 112.733 119.950 0.014 0.000 2.965 44 F HA 0.368 4.904 4.527 0.016 0.000 0.321 44 F C -1.636 174.178 175.800 0.024 0.000 1.274 44 F CA -1.754 56.257 58.000 0.018 0.000 0.929 44 F CB -0.187 38.823 39.000 0.017 0.000 1.528 44 F HN -0.320 7.576 8.300 -0.457 0.130 0.494 45 L N 4.414 125.527 121.223 -0.182 0.000 1.990 45 L HA -0.120 4.109 4.340 -0.186 0.000 0.213 45 L C -1.004 175.878 176.870 0.020 0.000 1.072 45 L CA 5.103 59.865 54.840 -0.128 0.000 0.755 45 L CB -2.709 39.267 42.059 -0.139 0.000 0.889 45 L HN -0.515 7.587 8.230 -0.213 0.000 0.432 46 P HA -0.140 4.312 4.420 0.053 0.000 0.216 46 P C 1.338 178.688 177.300 0.084 0.000 1.153 46 P CA 2.733 65.867 63.100 0.056 0.000 0.848 46 P CB -1.015 30.711 31.700 0.043 0.000 0.787 47 E N -1.102 119.167 120.200 0.116 0.000 2.097 47 E HA -0.254 4.152 4.350 0.093 0.000 0.196 47 E C 2.858 179.555 176.600 0.160 0.000 1.000 47 E CA 2.970 59.452 56.400 0.136 0.000 0.804 47 E CB -1.208 28.597 29.700 0.175 0.000 0.740 47 E HN 0.332 8.764 8.360 0.119 0.000 0.454 48 L N 0.087 121.449 121.223 0.230 0.000 2.056 48 L HA -0.377 4.101 4.340 0.231 0.000 0.207 48 L C 1.452 178.412 176.870 0.150 0.000 1.078 48 L CA 2.791 57.771 54.840 0.233 0.000 0.749 48 L CB -0.344 41.883 42.059 0.279 0.000 0.901 48 L HN 0.400 8.563 8.230 0.239 0.211 0.433 49 A N -1.486 121.410 122.820 0.126 0.000 1.908 49 A HA -0.393 4.005 4.320 0.130 0.000 0.218 49 A C 1.927 179.543 177.584 0.053 0.000 1.181 49 A CA 3.152 55.249 52.037 0.100 0.000 0.627 49 A CB -0.707 18.348 19.000 0.092 0.000 0.818 49 A HN 0.397 8.544 8.150 0.120 0.076 0.445 50 S N -0.689 115.042 115.700 0.053 0.000 2.368 50 S HA -0.304 4.173 4.470 0.012 0.000 0.224 50 S C 2.534 177.149 174.600 0.025 0.000 1.029 50 S CA 2.534 60.752 58.200 0.029 0.000 0.988 50 S CB -0.090 63.129 63.200 0.032 0.000 0.838 50 S HN -0.129 8.112 8.310 0.071 0.112 0.462 51 A N 3.218 126.067 122.820 0.048 0.000 1.908 51 A HA -0.241 4.095 4.320 0.027 0.000 0.218 51 A C 1.083 178.683 177.584 0.027 0.000 1.181 51 A CA 2.831 54.893 52.037 0.042 0.000 0.627 51 A CB -0.361 18.679 19.000 0.067 0.000 0.818 51 A HN 0.198 8.218 8.150 0.071 0.173 0.445 52 L N -7.101 114.139 121.223 0.029 0.000 2.592 52 L HA -0.064 4.271 4.340 -0.009 0.000 0.227 52 L C -0.551 176.275 176.870 -0.075 0.000 1.127 52 L CA -0.613 54.219 54.840 -0.012 0.000 0.884 52 L CB 0.093 42.158 42.059 0.010 0.000 1.065 52 L HN -0.248 8.013 8.230 0.052 0.000 0.457 53 G N -0.371 108.394 108.800 -0.058 0.000 2.338 53 G HA2 -0.284 3.643 3.960 -0.055 0.000 0.296 53 G HA3 -0.284 3.627 3.960 -0.082 0.000 0.296 53 G C -0.415 174.389 174.900 -0.159 0.000 1.040 53 G CA 0.568 45.617 45.100 -0.084 0.000 1.004 53 G HN -0.397 7.675 8.290 -0.023 0.205 0.509 54 V N -6.721 113.092 119.914 -0.168 0.000 3.158 54 V HA 0.580 4.479 4.120 -0.368 0.000 0.315 54 V C -1.608 174.443 176.094 -0.071 0.000 1.148 54 V CA -3.522 58.614 62.300 -0.273 0.000 1.042 54 V CB 3.050 34.550 31.823 -0.537 0.000 1.101 54 V HN -0.183 7.847 8.190 -0.081 0.112 0.448 55 S N -1.073 114.625 115.700 -0.003 0.000 2.646 55 S HA 0.139 4.638 4.470 0.048 0.000 0.276 55 S C 1.360 176.068 174.600 0.179 0.000 1.222 55 S CA -1.583 56.668 58.200 0.085 0.000 1.014 55 S CB 1.799 65.049 63.200 0.083 0.000 0.991 55 S HN 0.027 8.301 8.310 -0.061 0.000 0.533 56 V N 3.808 123.794 119.914 0.120 0.000 2.343 56 V HA -0.365 3.823 4.120 0.113 0.000 0.247 56 V C 0.921 177.081 176.094 0.109 0.000 1.051 56 V CA 3.851 66.214 62.300 0.104 0.000 1.036 56 V CB 0.087 31.944 31.823 0.057 0.000 0.654 56 V HN 0.598 8.838 8.190 0.084 0.000 0.451 57 D N 0.393 120.857 120.400 0.106 0.000 2.127 57 D HA -0.372 4.300 4.640 0.054 0.000 0.190 57 D C 1.822 178.202 176.300 0.135 0.000 1.000 57 D CA 3.282 57.339 54.000 0.096 0.000 0.839 57 D CB -1.172 39.680 40.800 0.086 0.000 0.955 57 D HN -0.543 7.884 8.370 0.093 0.000 0.446 58 W N -0.222 121.074 121.300 -0.007 0.000 2.338 58 W HA -0.310 4.347 4.660 -0.006 0.000 0.304 58 W C 1.541 178.055 176.519 -0.008 0.000 1.212 58 W CA 2.906 60.247 57.345 -0.006 0.000 1.264 58 W CB 0.053 29.512 29.460 -0.002 0.000 1.142 58 W HN -0.366 8.012 8.180 0.329 0.000 0.512 59 L N -3.145 118.226 121.223 0.246 0.000 2.012 59 L HA -0.487 3.709 4.340 -0.241 0.000 0.210 59 L C 2.484 179.257 176.870 -0.162 0.000 1.073 59 L CA 2.681 57.527 54.840 0.010 0.000 0.748 59 L CB -0.105 42.055 42.059 0.169 0.000 0.891 59 L HN -0.531 7.868 8.230 0.407 0.075 0.431 60 L N -3.428 117.748 121.223 -0.078 0.000 2.005 60 L HA -0.309 3.968 4.340 -0.104 0.000 0.207 60 L C 0.745 177.535 176.870 -0.132 0.000 1.072 60 L CA 2.533 57.317 54.840 -0.094 0.000 0.744 60 L CB 0.526 42.556 42.059 -0.049 0.000 0.895 60 L HN 0.111 8.338 8.230 -0.004 0.000 0.433 61 N N -3.278 115.346 118.700 -0.128 0.000 2.220 61 N HA -0.017 4.660 4.740 -0.104 0.000 0.193 61 N C 0.376 175.748 175.510 -0.231 0.000 1.052 61 N CA 1.100 54.073 53.050 -0.127 0.000 0.898 61 N CB 1.451 39.901 38.487 -0.062 0.000 1.080 61 N HN 0.029 8.249 8.380 -0.088 0.108 0.467 62 G N -0.086 108.519 108.800 -0.325 0.000 2.871 62 G HA2 -0.170 3.192 3.960 -1.078 0.000 0.262 62 G HA3 -0.170 3.333 3.960 -0.703 0.036 0.262 62 G C -0.667 174.052 174.900 -0.301 0.000 1.126 62 G CA -0.242 44.491 45.100 -0.611 0.000 1.130 62 G HN 0.219 8.375 8.290 -0.222 0.000 0.549 63 T N 0.000 114.485 114.554 -0.115 0.000 3.816 63 T HA 0.000 4.393 4.350 0.072 0.000 0.228 63 T CA 0.000 62.106 62.100 0.010 0.000 1.349 63 T CB 0.000 68.919 68.868 0.085 0.000 0.612 63 T HN 0.000 8.207 8.240 -0.055 0.000 0.658