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 2jz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIFPGATVRV TNVDDTYYRF EGLVQRVSDG KAAVLFENGN WDKLVTFRLS DATA SEQUENCE ELEAVKPILE HHHHHH 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 4.293 4.480 -0.311 0.000 0.227 1 M C 0.000 176.027 176.300 -0.456 0.000 1.140 1 M CA 0.000 55.114 55.300 -0.310 0.000 0.988 1 M CB 0.000 32.444 32.600 -0.259 0.000 1.302 2 I N 1.565 121.733 120.570 -0.670 0.000 2.647 2 I HA 0.387 4.336 4.170 -0.367 0.000 0.295 2 I C -1.582 174.078 176.117 -0.762 0.000 1.078 2 I CA -0.085 60.899 61.300 -0.526 0.000 1.048 2 I CB 2.150 40.008 38.000 -0.237 0.000 1.239 2 I HN 0.185 7.988 8.210 -0.679 0.000 0.421 3 F N 2.843 122.786 119.950 -0.012 0.000 2.629 3 F HA 0.376 4.896 4.527 -0.012 0.000 0.316 3 F C -2.718 173.071 175.800 -0.019 0.000 1.081 3 F CA -3.572 54.419 58.000 -0.014 0.000 0.954 3 F CB 1.451 40.443 39.000 -0.013 0.000 1.337 3 F HN -0.134 8.146 8.300 -0.032 0.000 0.474 4 P HA -0.216 4.376 4.420 0.043 -0.146 0.261 4 P C -0.249 177.092 177.300 0.069 0.000 1.203 4 P CA 0.414 63.562 63.100 0.081 0.000 0.767 4 P CB -0.692 31.042 31.700 0.058 0.000 0.785 5 G N 4.091 112.913 108.800 0.037 0.000 2.192 5 G HA2 -0.331 3.632 3.960 0.006 0.000 0.193 5 G HA3 -0.331 3.648 3.960 0.032 0.000 0.193 5 G C -1.318 173.603 174.900 0.034 0.000 0.999 5 G CA -0.244 44.873 45.100 0.027 0.000 0.659 5 G HN 0.755 8.948 8.290 0.017 0.107 0.503 6 A N 1.101 123.947 122.820 0.043 0.000 2.312 6 A HA 0.383 4.727 4.320 0.040 0.000 0.326 6 A C -1.313 176.270 177.584 -0.003 0.000 1.172 6 A CA -1.254 50.803 52.037 0.034 0.000 0.821 6 A CB 1.663 20.693 19.000 0.051 0.000 1.166 6 A HN -0.426 7.700 8.150 0.048 0.053 0.493 7 T N 5.995 120.547 114.554 -0.003 0.000 2.794 7 T HA 0.408 4.884 4.350 -0.033 -0.145 0.296 7 T C -0.559 174.129 174.700 -0.021 0.000 0.949 7 T CA 0.235 62.325 62.100 -0.016 0.000 1.101 7 T CB 0.227 69.094 68.868 -0.001 0.000 0.905 7 T HN 0.322 8.568 8.240 0.009 0.000 0.516 8 V N 1.044 120.936 119.914 -0.036 0.000 2.962 8 V HA 0.954 5.206 4.120 -0.026 -0.147 0.313 8 V C -2.505 173.578 176.094 -0.018 0.000 1.099 8 V CA -3.219 59.061 62.300 -0.033 0.000 0.971 8 V CB 3.592 35.389 31.823 -0.043 0.000 1.028 8 V HN 1.017 9.174 8.190 -0.054 0.000 0.430 9 R N 2.223 122.714 120.500 -0.015 0.000 2.562 9 R HA 0.702 5.236 4.340 0.050 -0.164 0.298 9 R C -1.140 175.143 176.300 -0.028 0.000 0.961 9 R CA -2.247 53.851 56.100 -0.002 0.000 0.881 9 R CB 3.610 33.892 30.300 -0.032 0.000 1.159 9 R HN 0.840 9.095 8.270 -0.025 0.000 0.450 10 V N 7.843 127.752 119.914 -0.009 0.000 2.427 10 V HA 0.084 4.252 4.120 -0.151 -0.138 0.268 10 V C -0.157 175.926 176.094 -0.018 0.000 1.046 10 V CA 0.258 62.512 62.300 -0.077 0.000 0.970 10 V CB -0.844 30.917 31.823 -0.102 0.000 1.001 10 V HN 0.327 8.564 8.190 0.079 0.000 0.476 11 T N 4.825 119.391 114.554 0.020 0.000 3.176 11 T HA 0.037 4.468 4.350 0.134 0.000 0.263 11 T C -0.469 174.372 174.700 0.235 0.000 1.021 11 T CA -0.557 61.622 62.100 0.132 0.000 0.905 11 T CB 0.054 68.963 68.868 0.068 0.000 1.057 11 T HN 0.122 8.349 8.240 -0.021 0.000 0.558 12 N N 2.006 120.821 118.700 0.192 0.000 2.406 12 N HA 0.012 4.803 4.740 0.085 0.000 0.251 12 N C 0.399 175.976 175.510 0.112 0.000 1.069 12 N CA -0.768 52.357 53.050 0.125 0.000 0.947 12 N CB 0.406 38.939 38.487 0.077 0.000 1.111 12 N HN -0.327 8.051 8.380 0.123 0.075 0.497 13 V N 5.091 124.932 119.914 -0.122 0.000 2.626 13 V HA -0.227 3.107 4.120 -1.310 0.000 0.252 13 V C 0.663 176.592 176.094 -0.275 0.000 1.067 13 V CA 1.978 63.952 62.300 -0.545 0.000 1.081 13 V CB -0.136 31.389 31.823 -0.497 0.000 0.686 13 V HN 0.633 8.779 8.190 -0.074 0.000 0.468 14 D N -1.571 118.770 120.400 -0.098 0.000 2.370 14 D HA 0.101 4.702 4.640 -0.066 0.000 0.230 14 D C -1.161 175.155 176.300 0.027 0.000 1.143 14 D CA -0.153 53.823 54.000 -0.039 0.000 0.834 14 D CB 0.528 41.318 40.800 -0.017 0.000 0.944 14 D HN -0.542 7.998 8.370 -0.061 -0.207 0.504 15 D N -1.747 118.693 120.400 0.067 0.000 2.340 15 D HA 0.216 4.927 4.640 0.119 0.000 0.243 15 D C 1.351 177.716 176.300 0.108 0.000 0.988 15 D CA -1.045 53.034 54.000 0.131 0.000 0.959 15 D CB 2.853 43.779 40.800 0.210 0.000 1.226 15 D HN -0.765 7.532 8.370 0.051 0.103 0.509 16 T N 2.888 117.455 114.554 0.022 0.000 2.904 16 T HA -0.098 4.214 4.350 -0.064 0.000 0.267 16 T C 0.309 174.915 174.700 -0.156 0.000 1.059 16 T CA 2.512 64.519 62.100 -0.156 0.000 1.137 16 T CB 0.122 68.739 68.868 -0.419 0.000 0.879 16 T HN 0.257 8.526 8.240 0.049 0.000 0.467 17 Y N -1.422 118.960 120.300 0.136 0.000 2.645 17 Y HA 0.072 4.706 4.550 0.139 0.000 0.307 17 Y C -1.258 174.873 175.900 0.385 0.000 1.151 17 Y CA -1.935 56.261 58.100 0.159 0.000 1.291 17 Y CB -0.970 37.380 38.460 -0.182 0.000 1.135 17 Y HN -0.110 8.671 8.280 0.150 -0.411 0.523 18 Y N 2.443 122.924 120.300 0.301 0.000 2.717 18 Y HA -0.402 4.364 4.550 0.093 -0.160 0.330 18 Y C 0.755 176.687 175.900 0.054 0.000 1.217 18 Y CA 1.460 59.643 58.100 0.138 0.000 1.506 18 Y CB 0.252 38.748 38.460 0.060 0.000 1.268 18 Y HN -0.769 7.684 8.280 0.449 0.096 0.561 19 R N 2.447 122.530 120.500 -0.696 0.000 3.746 19 R HA -0.492 3.461 4.340 -0.645 0.000 0.465 19 R C -1.210 174.873 176.300 -0.360 0.000 0.725 19 R CA 2.285 57.969 56.100 -0.692 0.000 1.545 19 R CB -0.848 28.947 30.300 -0.842 0.000 2.197 19 R HN 0.873 8.800 8.270 -0.571 0.000 0.438 20 F N -1.093 118.841 119.950 -0.027 0.000 2.406 20 F HA 0.007 4.585 4.527 0.085 0.000 0.327 20 F C -0.832 175.080 175.800 0.187 0.000 1.153 20 F CA 0.778 58.849 58.000 0.118 0.000 1.218 20 F CB 0.596 39.718 39.000 0.203 0.000 1.215 20 F HN -0.680 7.464 8.300 0.124 0.231 0.570 21 E N -1.545 118.916 120.200 0.435 0.000 2.199 21 E HA 0.664 5.279 4.350 0.186 -0.154 0.269 21 E C -0.362 176.384 176.600 0.243 0.000 0.899 21 E CA -1.266 55.288 56.400 0.257 0.000 0.772 21 E CB 2.784 32.567 29.700 0.139 0.000 1.155 21 E HN 0.006 8.673 8.360 0.511 0.000 0.408 22 G N 0.188 108.971 108.800 -0.029 0.000 2.798 22 G HA2 0.762 4.619 3.960 -0.244 0.000 0.286 22 G HA3 0.762 4.181 3.960 -0.900 0.000 0.286 22 G C -3.353 171.406 174.900 -0.236 0.000 1.389 22 G CA -0.987 43.900 45.100 -0.355 0.000 0.894 22 G HN 0.834 9.112 8.290 -0.021 0.000 0.488 23 L N -0.537 120.526 121.223 -0.267 0.000 2.325 23 L HA 0.559 4.962 4.340 -0.106 -0.127 0.281 23 L C -0.970 175.808 176.870 -0.152 0.000 1.004 23 L CA -1.466 53.283 54.840 -0.152 0.000 0.823 23 L CB 3.857 45.854 42.059 -0.104 0.000 1.236 23 L HN 0.366 8.259 8.230 -0.376 0.111 0.415 24 V N 8.783 128.640 119.914 -0.095 0.000 2.458 24 V HA -0.149 4.099 4.120 -0.083 -0.178 0.287 24 V C 0.269 176.332 176.094 -0.051 0.000 1.009 24 V CA 1.745 64.005 62.300 -0.067 0.000 1.091 24 V CB -0.756 31.049 31.823 -0.030 0.000 0.960 24 V HN 0.655 8.800 8.190 -0.074 0.000 0.476 25 Q N 9.368 129.130 119.800 -0.063 0.000 2.297 25 Q HA 0.093 4.407 4.340 -0.045 0.000 0.203 25 Q C -0.650 175.335 176.000 -0.026 0.000 0.931 25 Q CA 1.250 57.022 55.803 -0.051 0.000 0.885 25 Q CB 1.107 29.803 28.738 -0.070 0.000 0.991 25 Q HN 1.041 9.152 8.270 -0.079 0.111 0.498 26 R N -5.126 115.361 120.500 -0.022 0.000 2.687 26 R HA 0.207 4.552 4.340 0.008 0.000 0.265 26 R C -2.393 173.905 176.300 -0.004 0.000 1.048 26 R CA -0.770 55.326 56.100 -0.007 0.000 0.884 26 R CB 1.827 32.119 30.300 -0.015 0.000 1.258 26 R HN -0.754 7.497 8.270 -0.031 0.000 0.469 27 V N 3.175 123.095 119.914 0.010 0.000 2.432 27 V HA 0.420 4.708 4.120 0.002 -0.167 0.271 27 V C -0.055 176.039 176.094 0.001 0.000 1.046 27 V CA 0.155 62.459 62.300 0.008 0.000 0.945 27 V CB 0.702 32.537 31.823 0.020 0.000 0.992 27 V HN 0.394 8.595 8.190 0.020 0.000 0.471 28 S N 8.821 124.518 115.700 -0.005 0.000 2.622 28 S HA 0.168 4.633 4.470 -0.007 0.000 0.283 28 S C -0.637 173.960 174.600 -0.005 0.000 1.197 28 S CA -0.608 57.587 58.200 -0.009 0.000 1.146 28 S CB 0.500 63.688 63.200 -0.020 0.000 1.007 28 S HN 0.612 8.791 8.310 -0.004 0.128 0.478 29 D N 5.876 126.275 120.400 -0.001 0.000 2.751 29 D HA -0.304 4.337 4.640 0.002 0.000 0.233 29 D C -0.039 176.263 176.300 0.003 0.000 1.149 29 D CA 1.257 55.257 54.000 0.001 0.000 0.682 29 D CB -0.928 39.871 40.800 -0.002 0.000 1.068 29 D HN 0.905 9.274 8.370 -0.001 0.000 0.429 30 G N -4.849 103.953 108.800 0.004 0.000 2.213 30 G HA2 -0.451 3.510 3.960 0.002 0.000 0.236 30 G HA3 -0.451 3.512 3.960 0.005 0.000 0.236 30 G C -0.965 173.938 174.900 0.006 0.000 0.991 30 G CA -0.163 44.940 45.100 0.004 0.000 0.629 30 G HN 0.030 8.306 8.290 0.004 0.016 0.517 31 K N 0.934 121.339 120.400 0.009 0.000 2.240 31 K HA 0.697 5.035 4.320 0.030 0.000 0.237 31 K C -1.948 174.661 176.600 0.014 0.000 1.027 31 K CA -1.747 54.552 56.287 0.019 0.000 0.937 31 K CB 1.896 34.406 32.500 0.017 0.000 1.171 31 K HN -0.331 7.715 8.250 0.005 0.208 0.479 32 A N -1.377 121.461 122.820 0.031 0.000 2.343 32 A HA 0.657 5.125 4.320 0.002 -0.147 0.308 32 A C -2.282 175.312 177.584 0.016 0.000 1.092 32 A CA -1.672 50.376 52.037 0.020 0.000 0.751 32 A CB 3.028 22.041 19.000 0.021 0.000 1.203 32 A HN 0.919 8.994 8.150 0.062 0.112 0.452 33 A N 5.356 128.161 122.820 -0.024 0.000 2.376 33 A HA 0.522 4.795 4.320 -0.078 0.000 0.298 33 A C -1.631 175.901 177.584 -0.087 0.000 1.271 33 A CA -1.269 50.731 52.037 -0.062 0.000 0.926 33 A CB -0.030 18.929 19.000 -0.069 0.000 1.141 33 A HN 1.137 9.273 8.150 -0.024 0.000 0.539 34 V N 6.473 126.330 119.914 -0.095 0.000 2.406 34 V HA 0.076 4.205 4.120 -0.227 -0.145 0.272 34 V C -1.428 174.393 176.094 -0.455 0.000 1.043 34 V CA -0.616 61.538 62.300 -0.243 0.000 0.915 34 V CB 1.051 32.772 31.823 -0.170 0.000 0.988 34 V HN 0.658 8.718 8.190 -0.053 0.098 0.466 35 L N 8.176 129.122 121.223 -0.463 0.000 2.275 35 L HA 0.357 4.489 4.340 -0.347 0.000 0.288 35 L C -1.954 174.563 176.870 -0.588 0.000 1.046 35 L CA -1.339 53.250 54.840 -0.419 0.000 0.805 35 L CB 2.091 44.011 42.059 -0.232 0.000 1.193 35 L HN 0.585 8.477 8.230 -0.366 0.119 0.426 36 F N 7.039 126.840 119.950 -0.248 0.000 2.421 36 F HA 0.300 4.758 4.527 -0.115 0.000 0.337 36 F C -0.697 174.948 175.800 -0.258 0.000 1.105 36 F CA -0.512 57.347 58.000 -0.235 0.000 1.049 36 F CB 2.217 41.009 39.000 -0.347 0.000 1.139 36 F HN -0.285 7.877 8.300 -0.231 0.000 0.479 37 E N 3.360 123.609 120.200 0.082 0.000 2.290 37 E HA 0.291 4.791 4.350 -0.032 -0.169 0.274 37 E C -1.585 175.144 176.600 0.214 0.000 0.889 37 E CA -0.948 55.489 56.400 0.061 0.000 0.760 37 E CB 3.185 32.894 29.700 0.015 0.000 1.206 37 E HN 0.114 8.582 8.360 0.181 0.000 0.419 38 N N 4.638 123.513 118.700 0.292 0.000 2.299 38 N HA 0.173 5.065 4.740 0.253 0.000 0.246 38 N C -0.638 174.996 175.510 0.206 0.000 1.254 38 N CA -0.391 52.846 53.050 0.312 0.000 0.879 38 N CB 0.834 39.608 38.487 0.479 0.000 1.214 38 N HN 0.142 8.676 8.380 0.257 0.000 0.510 39 G N -1.124 107.766 108.800 0.151 0.000 2.159 39 G HA2 -0.376 3.695 3.960 0.081 0.000 0.227 39 G HA3 -0.376 3.644 3.960 0.100 0.000 0.227 39 G C -0.588 174.373 174.900 0.102 0.000 0.986 39 G CA 0.234 45.397 45.100 0.106 0.000 0.651 39 G HN -0.065 8.773 8.290 0.137 -0.466 0.523 40 N N -2.002 116.775 118.700 0.128 0.000 2.489 40 N HA -0.080 4.705 4.740 0.075 0.000 0.302 40 N C -1.527 174.076 175.510 0.155 0.000 1.028 40 N CA 0.152 53.272 53.050 0.117 0.000 1.764 40 N CB 0.431 38.987 38.487 0.116 0.000 2.226 40 N HN -0.021 8.606 8.380 0.153 -0.155 1.198 41 W N 2.887 124.205 121.300 0.030 0.000 2.272 41 W HA 0.025 4.703 4.660 0.030 0.000 0.318 41 W C -2.026 174.521 176.519 0.047 0.000 1.255 41 W CA 0.877 58.242 57.345 0.034 0.000 1.200 41 W CB 0.651 30.130 29.460 0.031 0.000 1.170 41 W HN -0.278 8.122 8.180 0.367 0.000 0.549 42 D N 2.959 122.838 120.400 -0.869 0.000 2.599 42 D HA 0.364 4.597 4.640 -0.979 -0.180 0.252 42 D C -1.986 173.778 176.300 -0.893 0.000 1.232 42 D CA -1.026 52.461 54.000 -0.854 0.000 0.819 42 D CB 3.510 44.100 40.800 -0.348 0.000 1.401 42 D HN -0.118 7.755 8.370 -0.829 0.000 0.429 43 K N 0.346 120.393 120.400 -0.588 0.000 2.636 43 K HA 0.147 4.326 4.320 -0.236 0.000 0.286 43 K C -1.892 174.636 176.600 -0.120 0.000 1.100 43 K CA 0.249 56.360 56.287 -0.293 0.000 0.991 43 K CB 2.540 34.918 32.500 -0.203 0.000 1.323 43 K HN 0.012 7.964 8.250 -0.496 0.000 0.478 44 L N 8.090 129.241 121.223 -0.121 0.000 2.369 44 L HA 0.189 4.609 4.340 -0.150 -0.170 0.279 44 L C -1.187 175.628 176.870 -0.090 0.000 1.108 44 L CA 0.007 54.778 54.840 -0.116 0.000 0.852 44 L CB 0.629 42.617 42.059 -0.117 0.000 1.169 44 L HN 0.512 8.663 8.230 -0.132 0.000 0.452 45 V N 8.806 128.662 119.914 -0.096 0.000 2.483 45 V HA 0.287 4.288 4.120 -0.199 0.000 0.297 45 V C -1.244 174.609 176.094 -0.402 0.000 1.027 45 V CA -1.379 60.790 62.300 -0.219 0.000 0.855 45 V CB 3.218 34.942 31.823 -0.165 0.000 0.995 45 V HN 0.978 9.108 8.190 -0.100 0.000 0.424 46 T N 9.029 123.349 114.554 -0.390 0.000 2.794 46 T HA 0.157 4.576 4.350 -0.167 -0.170 0.296 46 T C -0.553 173.880 174.700 -0.446 0.000 0.949 46 T CA 1.212 63.138 62.100 -0.289 0.000 1.101 46 T CB 0.268 69.045 68.868 -0.152 0.000 0.905 46 T HN 0.416 8.468 8.240 -0.313 0.000 0.516 47 F N 5.587 125.554 119.950 0.028 0.000 2.661 47 F HA 0.402 4.965 4.527 0.061 0.000 0.347 47 F C -1.185 174.630 175.800 0.025 0.000 1.086 47 F CA -1.747 56.281 58.000 0.048 0.000 1.016 47 F CB 3.783 42.828 39.000 0.075 0.000 1.368 47 F HN 0.674 8.933 8.300 0.098 0.100 0.505 48 R N -1.322 119.335 120.500 0.263 0.000 2.543 48 R HA 0.059 4.457 4.340 0.096 0.000 0.268 48 R C 1.020 177.381 176.300 0.102 0.000 1.067 48 R CA -0.544 55.636 56.100 0.133 0.000 1.142 48 R CB 0.894 31.256 30.300 0.103 0.000 1.110 48 R HN 0.251 8.725 8.270 0.340 0.000 0.549 49 L N 0.257 121.509 121.223 0.048 0.000 2.141 49 L HA -0.193 4.153 4.340 0.011 0.000 0.209 49 L C 1.798 178.675 176.870 0.012 0.000 1.094 49 L CA 2.944 57.791 54.840 0.013 0.000 0.763 49 L CB -0.989 41.059 42.059 -0.019 0.000 0.908 49 L HN 0.797 9.050 8.230 0.038 0.000 0.437 50 S N -5.415 110.300 115.700 0.025 0.000 2.447 50 S HA -0.284 4.192 4.470 0.011 0.000 0.233 50 S C 0.749 175.367 174.600 0.031 0.000 1.006 50 S CA 2.317 60.530 58.200 0.023 0.000 0.957 50 S CB -0.559 62.658 63.200 0.028 0.000 0.773 50 S HN 0.236 8.550 8.310 0.032 0.015 0.507 51 E N -1.270 118.958 120.200 0.047 0.000 2.478 51 E HA 0.082 4.454 4.350 0.036 0.000 0.194 51 E C -1.318 175.270 176.600 -0.021 0.000 1.045 51 E CA -0.451 55.970 56.400 0.034 0.000 0.868 51 E CB 0.188 29.941 29.700 0.089 0.000 0.885 51 E HN -0.599 7.597 8.360 0.065 0.203 0.505 52 L N -2.799 118.418 121.223 -0.010 0.000 2.323 52 L HA 0.557 5.032 4.340 -0.054 -0.168 0.265 52 L C -1.299 175.557 176.870 -0.023 0.000 1.012 52 L CA -1.568 53.254 54.840 -0.031 0.000 0.820 52 L CB 3.945 45.991 42.059 -0.022 0.000 1.334 52 L HN -0.722 7.331 8.230 0.008 0.182 0.427 53 E N -1.974 118.210 120.200 -0.027 0.000 2.288 53 E HA 0.347 4.681 4.350 -0.026 0.000 0.268 53 E C -1.556 175.027 176.600 -0.027 0.000 0.885 53 E CA -2.550 53.835 56.400 -0.025 0.000 0.767 53 E CB 3.086 32.775 29.700 -0.019 0.000 1.220 53 E HN 0.204 8.545 8.360 -0.032 0.000 0.427 54 A N 2.817 125.621 122.820 -0.027 0.000 2.409 54 A HA 0.288 4.728 4.320 -0.025 -0.135 0.262 54 A C -0.398 177.178 177.584 -0.014 0.000 1.113 54 A CA -0.151 51.872 52.037 -0.023 0.000 0.790 54 A CB 0.582 19.567 19.000 -0.025 0.000 1.046 54 A HN 0.471 8.604 8.150 -0.028 0.000 0.496 55 V N 3.833 123.741 119.914 -0.009 0.000 3.262 55 V HA 0.085 4.201 4.120 -0.007 0.000 0.313 55 V C 0.122 176.219 176.094 0.004 0.000 1.070 55 V CA -1.295 61.003 62.300 -0.004 0.000 1.049 55 V CB 0.952 32.774 31.823 -0.001 0.000 1.157 55 V HN 0.258 8.334 8.190 -0.010 0.107 0.454 56 K N 2.561 122.966 120.400 0.008 0.000 2.201 56 K HA 0.282 4.612 4.320 0.016 0.000 0.278 56 K C -1.033 175.579 176.600 0.019 0.000 1.027 56 K CA -1.643 54.653 56.287 0.015 0.000 0.909 56 K CB -0.800 31.709 32.500 0.016 0.000 1.062 56 K HN 0.238 8.491 8.250 0.006 0.000 0.465 57 P HA 0.053 4.487 4.420 0.024 0.000 0.307 57 P C -0.560 176.757 177.300 0.030 0.000 1.306 57 P CA -0.681 62.435 63.100 0.026 0.000 0.742 57 P CB 0.584 32.301 31.700 0.029 0.000 1.349 58 I N -1.539 119.049 120.570 0.031 0.000 2.836 58 I HA -0.066 4.122 4.170 0.031 0.000 0.285 58 I C 0.754 176.897 176.117 0.042 0.000 1.174 58 I CA 0.094 61.415 61.300 0.034 0.000 1.405 58 I CB 0.113 38.133 38.000 0.033 0.000 1.385 58 I HN 0.031 8.259 8.210 0.030 0.000 0.594 59 L N 5.266 126.515 121.223 0.043 0.000 2.387 59 L HA 0.062 4.436 4.340 0.057 0.000 0.267 59 L C -0.476 176.433 176.870 0.064 0.000 1.197 59 L CA -0.338 54.533 54.840 0.052 0.000 1.070 59 L CB -2.955 39.130 42.059 0.043 0.000 1.349 59 L HN 0.100 8.353 8.230 0.038 0.000 0.422 60 E N 2.605 122.851 120.200 0.077 0.000 2.374 60 E HA -0.010 4.395 4.350 0.092 0.000 0.260 60 E C -0.304 176.362 176.600 0.110 0.000 1.101 60 E CA -0.363 56.094 56.400 0.096 0.000 0.907 60 E CB 0.869 30.625 29.700 0.093 0.000 1.014 60 E HN -0.554 7.813 8.360 0.075 0.038 0.427 61 H N 2.843 121.931 119.070 0.030 0.000 2.787 61 H HA 0.101 4.605 4.556 -0.087 0.000 0.275 61 H C -0.749 174.608 175.328 0.048 0.000 1.183 61 H CA -0.923 55.114 56.048 -0.018 0.000 1.290 61 H CB -0.488 29.253 29.762 -0.034 0.000 1.438 61 H HN 0.043 8.443 8.280 0.200 0.000 0.487 62 H N 4.429 123.413 119.070 -0.144 0.000 2.562 62 H HA 0.257 4.771 4.556 -0.070 0.000 0.352 62 H C -1.145 174.109 175.328 -0.123 0.000 1.125 62 H CA -0.387 55.586 56.048 -0.124 0.000 1.379 62 H CB 1.068 30.746 29.762 -0.139 0.000 1.464 62 H HN 0.236 8.251 8.280 -0.442 0.000 0.563 63 H N -0.928 118.056 119.070 -0.143 0.000 3.112 63 H HA 0.265 4.782 4.556 -0.066 0.000 0.347 63 H C -1.924 173.279 175.328 -0.208 0.000 1.188 63 H CA -0.576 55.408 56.048 -0.107 0.000 1.240 63 H CB 1.103 30.879 29.762 0.023 0.000 1.920 63 H HN 0.435 8.500 8.280 -0.359 0.000 0.535 64 H N 0.435 119.606 119.070 0.168 0.000 2.946 64 H HA 0.473 5.090 4.556 0.103 0.000 0.365 64 H C -1.261 174.218 175.328 0.252 0.000 1.197 64 H CA -0.891 55.240 56.048 0.139 0.000 1.131 64 H CB 2.680 32.481 29.762 0.065 0.000 1.849 64 H HN 0.870 9.291 8.280 0.236 0.000 0.555 65 H N -1.565 117.639 119.070 0.224 0.000 3.046 65 H HA 0.356 4.958 4.556 0.078 0.000 0.361 65 H C -1.614 173.776 175.328 0.104 0.000 1.235 65 H CA -0.892 55.219 56.048 0.104 0.000 1.146 65 H CB 1.920 31.715 29.762 0.055 0.000 1.859 65 H HN 0.554 8.945 8.280 0.184 0.000 0.548 66 H N 0.000 119.093 119.070 0.039 0.000 2.539 66 H HA 0.000 4.468 4.556 -0.146 0.000 0.296 66 H CA 0.000 56.027 56.048 -0.034 0.000 1.023 66 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 66 H HN 0.000 8.100 8.280 -0.299 0.000 0.496