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 1irz_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAQKKPRVLW THELHNKFLA AVDHLGVERA VPKKILDLMN VDKLTRENVA DATA SEQUENCE SHLQKFRVAL KKVS 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 T HA 0.000 4.354 4.350 0.006 0.000 0.228 1 T C 0.000 174.705 174.700 0.009 0.000 1.109 1 T CA 0.000 62.104 62.100 0.006 0.000 1.349 1 T CB 0.000 68.871 68.868 0.004 0.000 0.612 2 A N 3.010 125.837 122.820 0.012 0.000 2.489 2 A HA 0.182 4.513 4.320 0.018 0.000 0.293 2 A C -1.639 175.959 177.584 0.022 0.000 1.004 2 A CA 0.200 52.248 52.037 0.018 0.000 0.626 2 A CB 0.743 19.754 19.000 0.019 0.000 1.345 2 A HN 0.050 8.206 8.150 0.011 0.000 0.447 3 Q N -0.373 119.448 119.800 0.034 0.000 3.067 3 Q HA -0.135 4.224 4.340 0.033 0.000 0.206 3 Q C -0.350 175.664 176.000 0.023 0.000 1.160 3 Q CA 0.916 56.741 55.803 0.037 0.000 1.181 3 Q CB 0.593 29.369 28.738 0.063 0.000 1.354 3 Q HN 0.026 8.321 8.270 0.042 0.000 0.675 4 K N -0.610 119.801 120.400 0.017 0.000 3.429 4 K HA 0.042 4.365 4.320 0.005 0.000 0.166 4 K C -1.942 174.658 176.600 -0.000 0.000 1.079 4 K CA -0.117 56.174 56.287 0.007 0.000 0.750 4 K CB 0.178 32.681 32.500 0.005 0.000 0.883 4 K HN 0.165 8.427 8.250 0.020 0.000 0.549 5 K N 0.963 121.361 120.400 -0.004 0.000 2.205 5 K HA 0.297 4.610 4.320 -0.012 0.000 0.279 5 K C -2.097 174.489 176.600 -0.024 0.000 1.027 5 K CA -1.696 54.582 56.287 -0.016 0.000 0.932 5 K CB -0.101 32.383 32.500 -0.026 0.000 1.032 5 K HN -0.288 7.962 8.250 0.000 0.000 0.466 6 P HA 0.128 4.533 4.420 -0.026 0.000 0.280 6 P C -0.810 176.465 177.300 -0.041 0.000 1.244 6 P CA -0.294 62.789 63.100 -0.028 0.000 0.784 6 P CB 0.692 32.379 31.700 -0.022 0.000 0.913 7 R N -2.385 118.086 120.500 -0.048 0.000 2.375 7 R HA -0.483 3.815 4.340 -0.071 0.000 0.294 7 R C -1.549 174.699 176.300 -0.088 0.000 1.050 7 R CA 0.075 56.135 56.100 -0.067 0.000 0.957 7 R CB -2.262 28.002 30.300 -0.060 0.000 2.594 7 R HN 0.156 8.401 8.270 -0.041 0.000 0.518 8 V N 0.681 120.531 119.914 -0.106 0.000 2.529 8 V HA -0.173 3.884 4.120 -0.106 0.000 0.292 8 V C 0.535 176.505 176.094 -0.207 0.000 1.028 8 V CA 0.755 62.975 62.300 -0.133 0.000 1.074 8 V CB 0.481 32.224 31.823 -0.133 0.000 0.958 8 V HN -0.110 8.021 8.190 -0.097 0.000 0.481 9 L N 7.793 128.905 121.223 -0.184 0.000 2.189 9 L HA 0.137 4.272 4.340 -0.341 0.000 0.199 9 L C -0.339 176.238 176.870 -0.488 0.000 1.074 9 L CA 1.260 55.940 54.840 -0.268 0.000 0.783 9 L CB 1.119 43.132 42.059 -0.076 0.000 0.955 9 L HN 0.200 8.359 8.230 -0.118 0.000 0.460 10 W N -0.886 120.361 121.300 -0.089 0.000 1.824 10 W HA 0.054 4.670 4.660 -0.074 0.000 0.304 10 W C -1.496 174.952 176.519 -0.118 0.000 1.021 10 W CA -0.649 56.637 57.345 -0.097 0.000 1.088 10 W CB 0.851 30.234 29.460 -0.127 0.000 1.089 10 W HN -0.541 7.644 8.180 0.008 0.000 0.296 11 T N 1.105 115.700 114.554 0.068 0.000 2.919 11 T HA 0.366 4.639 4.350 -0.129 0.000 0.282 11 T C 0.605 175.251 174.700 -0.089 0.000 1.020 11 T CA -2.637 59.373 62.100 -0.150 0.000 0.994 11 T CB 2.625 71.270 68.868 -0.373 0.000 1.180 11 T HN -0.481 7.768 8.240 0.015 0.000 0.566 12 H N -2.104 117.034 119.070 0.112 0.000 2.489 12 H HA -0.280 4.365 4.556 0.150 0.000 0.295 12 H C 1.721 177.145 175.328 0.161 0.000 1.082 12 H CA 2.707 58.833 56.048 0.129 0.000 1.295 12 H CB -0.319 29.487 29.762 0.072 0.000 1.380 12 H HN 0.473 8.197 8.280 -0.928 0.000 0.548 13 E N 0.334 120.650 120.200 0.193 0.000 2.030 13 E HA -0.154 4.345 4.350 0.249 0.000 0.189 13 E C 1.753 178.436 176.600 0.138 0.000 0.974 13 E CA 2.155 58.674 56.400 0.199 0.000 0.807 13 E CB -0.019 29.757 29.700 0.125 0.000 0.771 13 E HN -0.679 7.523 8.360 -0.181 0.050 0.451 14 L N -2.123 119.141 121.223 0.069 0.000 2.349 14 L HA -0.342 3.994 4.340 -0.006 0.000 0.220 14 L C 2.227 179.230 176.870 0.221 0.000 1.130 14 L CA 2.639 57.493 54.840 0.024 0.000 0.791 14 L CB -0.139 41.808 42.059 -0.187 0.000 0.918 14 L HN -0.801 7.434 8.230 0.008 0.000 0.444 15 H N -0.755 118.474 119.070 0.265 0.000 2.448 15 H HA -0.232 4.714 4.556 0.650 0.000 0.292 15 H C 1.686 177.189 175.328 0.293 0.000 1.035 15 H CA 3.403 59.693 56.048 0.402 0.000 1.349 15 H CB 0.481 30.424 29.762 0.302 0.000 1.425 15 H HN 0.184 8.635 8.280 0.371 0.050 0.539 16 N N -0.373 118.462 118.700 0.225 0.000 2.270 16 N HA -0.278 4.510 4.740 0.080 0.000 0.181 16 N C 1.780 177.323 175.510 0.055 0.000 1.016 16 N CA 3.306 56.423 53.050 0.112 0.000 0.870 16 N CB 0.147 38.710 38.487 0.126 0.000 0.979 16 N HN -0.225 8.206 8.380 0.274 0.114 0.431 17 K N 0.473 120.926 120.400 0.088 0.000 2.062 17 K HA -0.266 4.075 4.320 0.034 0.000 0.205 17 K C 1.862 178.515 176.600 0.088 0.000 1.051 17 K CA 3.029 59.356 56.287 0.067 0.000 0.941 17 K CB -0.123 32.416 32.500 0.065 0.000 0.719 17 K HN -0.628 7.680 8.250 0.120 0.014 0.440 18 F N 0.374 120.326 119.950 0.003 0.000 2.365 18 F HA -0.238 4.315 4.527 0.043 0.000 0.300 18 F C 0.991 176.769 175.800 -0.037 0.000 1.090 18 F CA 2.377 60.395 58.000 0.030 0.000 1.408 18 F CB 0.037 39.143 39.000 0.176 0.000 1.060 18 F HN -0.722 7.748 8.300 0.283 0.000 0.534 19 L N -1.160 119.895 121.223 -0.281 0.000 2.127 19 L HA -0.313 3.685 4.340 -0.570 0.000 0.203 19 L C 1.501 178.223 176.870 -0.247 0.000 1.080 19 L CA 2.802 57.419 54.840 -0.371 0.000 0.768 19 L CB -0.316 41.600 42.059 -0.238 0.000 0.924 19 L HN -0.557 7.473 8.230 -0.101 0.140 0.444 20 A N -1.846 120.893 122.820 -0.135 0.000 2.119 20 A HA -0.171 4.104 4.320 -0.075 0.000 0.217 20 A C 1.845 179.400 177.584 -0.050 0.000 1.153 20 A CA 2.510 54.500 52.037 -0.079 0.000 0.692 20 A CB -0.958 18.011 19.000 -0.052 0.000 0.799 20 A HN -0.225 7.866 8.150 -0.099 0.000 0.458 21 A N -1.521 121.251 122.820 -0.081 0.000 1.930 21 A HA -0.157 4.210 4.320 0.078 0.000 0.215 21 A C 1.390 178.920 177.584 -0.090 0.000 1.176 21 A CA 2.388 54.413 52.037 -0.020 0.000 0.632 21 A CB -0.116 18.890 19.000 0.009 0.000 0.819 21 A HN -0.205 7.834 8.150 -0.125 0.037 0.445 22 V N -1.720 118.029 119.914 -0.276 0.000 2.323 22 V HA -0.505 3.499 4.120 -0.193 0.000 0.244 22 V C 1.240 177.243 176.094 -0.152 0.000 1.041 22 V CA 4.220 66.352 62.300 -0.280 0.000 1.025 22 V CB -0.538 30.964 31.823 -0.536 0.000 0.656 22 V HN -0.702 7.236 8.190 -0.419 0.000 0.451 23 D N -1.427 118.891 120.400 -0.138 0.000 2.117 23 D HA -0.303 4.298 4.640 -0.065 0.000 0.197 23 D C 2.873 179.186 176.300 0.022 0.000 0.987 23 D CA 3.649 57.614 54.000 -0.059 0.000 0.829 23 D CB 0.031 40.797 40.800 -0.056 0.000 0.961 23 D HN -0.372 7.881 8.370 -0.195 0.000 0.460 24 H N -0.292 118.729 119.070 -0.081 0.000 2.489 24 H HA -0.180 4.349 4.556 -0.044 0.000 0.295 24 H C 0.872 176.173 175.328 -0.044 0.000 1.082 24 H CA 2.149 58.166 56.048 -0.053 0.000 1.295 24 H CB 0.342 30.076 29.762 -0.047 0.000 1.380 24 H HN -0.415 7.809 8.280 0.086 0.108 0.548 25 L N -5.657 115.506 121.223 -0.099 0.000 2.766 25 L HA 0.214 4.414 4.340 -0.233 0.000 0.242 25 L C -0.846 175.974 176.870 -0.085 0.000 1.136 25 L CA -0.639 54.108 54.840 -0.155 0.000 0.933 25 L CB 1.401 43.383 42.059 -0.128 0.000 1.241 25 L HN -0.720 7.309 8.230 -0.044 0.174 0.522 26 G N -0.867 107.898 108.800 -0.059 0.000 3.421 26 G HA2 -0.287 3.653 3.960 -0.034 0.000 0.656 26 G HA3 -0.287 3.652 3.960 -0.036 0.000 0.656 26 G C -0.345 174.528 174.900 -0.044 0.000 1.007 26 G CA -0.382 44.693 45.100 -0.042 0.000 0.811 26 G HN -0.558 7.500 8.290 -0.050 0.202 0.433 27 V N 1.109 120.993 119.914 -0.049 0.000 2.794 27 V HA -0.321 3.762 4.120 -0.062 0.000 0.260 27 V C -0.184 175.904 176.094 -0.010 0.000 1.103 27 V CA 2.302 64.576 62.300 -0.043 0.000 1.125 27 V CB 0.098 31.895 31.823 -0.043 0.000 0.702 27 V HN 0.287 8.446 8.190 -0.051 0.000 0.494 28 E N -1.817 118.379 120.200 -0.008 0.000 2.072 28 E HA -0.204 4.153 4.350 0.011 0.000 0.190 28 E C 0.677 177.277 176.600 0.001 0.000 0.982 28 E CA 1.948 58.349 56.400 0.002 0.000 0.803 28 E CB -0.072 29.628 29.700 -0.000 0.000 0.755 28 E HN 0.147 8.440 8.360 -0.014 0.058 0.453 29 R N -3.673 116.822 120.500 -0.009 0.000 2.543 29 R HA 0.184 4.523 4.340 -0.001 0.000 0.323 29 R C -0.975 175.318 176.300 -0.011 0.000 1.002 29 R CA -1.641 54.454 56.100 -0.008 0.000 1.106 29 R CB 0.782 31.073 30.300 -0.015 0.000 1.280 29 R HN -0.563 7.612 8.270 -0.017 0.085 0.549 30 A N 1.621 124.434 122.820 -0.012 0.000 2.404 30 A HA -0.038 4.269 4.320 -0.023 0.000 0.273 30 A C -1.026 176.574 177.584 0.026 0.000 1.144 30 A CA 0.370 52.400 52.037 -0.012 0.000 0.806 30 A CB 0.458 19.434 19.000 -0.038 0.000 1.080 30 A HN -0.250 7.716 8.150 -0.013 0.176 0.509 31 V N 0.009 119.943 119.914 0.033 0.000 2.834 31 V HA 0.492 4.650 4.120 0.063 0.000 0.313 31 V C -0.781 175.370 176.094 0.094 0.000 1.060 31 V CA -4.084 58.250 62.300 0.057 0.000 0.989 31 V CB 0.578 32.424 31.823 0.038 0.000 1.041 31 V HN -0.147 8.053 8.190 0.017 0.000 0.459 32 P HA 0.037 4.584 4.420 0.211 0.000 0.227 32 P C 0.744 178.103 177.300 0.097 0.000 1.161 32 P CA 1.810 64.996 63.100 0.142 0.000 0.788 32 P CB 0.302 32.077 31.700 0.125 0.000 0.822 33 K N -0.858 119.582 120.400 0.068 0.000 2.001 33 K HA -0.203 4.144 4.320 0.045 0.000 0.208 33 K C 1.971 178.598 176.600 0.044 0.000 1.048 33 K CA 3.028 59.344 56.287 0.048 0.000 0.932 33 K CB -0.508 32.013 32.500 0.035 0.000 0.715 33 K HN 0.079 8.337 8.250 0.063 0.030 0.437 34 K N -2.448 117.976 120.400 0.041 0.000 2.057 34 K HA -0.194 4.141 4.320 0.025 0.000 0.206 34 K C 2.753 179.381 176.600 0.046 0.000 1.050 34 K CA 2.365 58.671 56.287 0.031 0.000 0.935 34 K CB -0.585 31.923 32.500 0.014 0.000 0.715 34 K HN -0.154 8.121 8.250 0.040 0.000 0.439 35 I N -0.209 120.404 120.570 0.073 0.000 2.567 35 I HA -0.393 3.826 4.170 0.082 0.000 0.257 35 I C 1.267 177.448 176.117 0.107 0.000 1.184 35 I CA 3.028 64.392 61.300 0.107 0.000 1.451 35 I CB -0.379 37.731 38.000 0.183 0.000 1.089 35 I HN -0.478 7.778 8.210 0.077 0.000 0.441 36 L N 0.385 121.659 121.223 0.085 0.000 2.081 36 L HA -0.356 4.018 4.340 0.056 0.000 0.212 36 L C 0.920 177.811 176.870 0.036 0.000 1.080 36 L CA 3.364 58.237 54.840 0.055 0.000 0.754 36 L CB -0.815 41.267 42.059 0.038 0.000 0.893 36 L HN -0.172 7.876 8.230 0.082 0.231 0.433 37 D N -1.279 119.143 120.400 0.036 0.000 2.183 37 D HA -0.150 4.500 4.640 0.017 0.000 0.203 37 D C 1.760 178.079 176.300 0.032 0.000 0.969 37 D CA 3.561 57.577 54.000 0.026 0.000 0.842 37 D CB -0.133 40.681 40.800 0.024 0.000 0.957 37 D HN -0.524 7.749 8.370 0.041 0.122 0.484 38 L N -1.470 119.782 121.223 0.049 0.000 2.079 38 L HA -0.320 4.051 4.340 0.051 0.000 0.210 38 L C 1.087 177.984 176.870 0.044 0.000 1.081 38 L CA 2.809 57.683 54.840 0.056 0.000 0.752 38 L CB -0.001 42.106 42.059 0.079 0.000 0.896 38 L HN -0.767 7.365 8.230 0.057 0.132 0.433 39 M N -4.401 115.223 119.600 0.040 0.000 2.098 39 M HA -0.148 4.338 4.480 0.010 0.000 0.262 39 M C 0.655 176.946 176.300 -0.014 0.000 1.072 39 M CA 1.074 56.377 55.300 0.005 0.000 1.133 39 M CB 0.630 33.214 32.600 -0.026 0.000 1.344 39 M HN -0.382 7.931 8.290 0.053 0.009 0.414 40 N N -2.716 115.977 118.700 -0.012 0.000 2.714 40 N HA -0.334 4.399 4.740 -0.013 0.000 0.250 40 N C -1.176 174.315 175.510 -0.032 0.000 1.117 40 N CA 1.056 54.097 53.050 -0.016 0.000 0.719 40 N CB -0.819 37.663 38.487 -0.007 0.000 1.081 40 N HN -0.382 7.996 8.380 -0.004 0.000 0.557 41 V N -2.831 117.052 119.914 -0.053 0.000 2.743 41 V HA 0.069 4.153 4.120 -0.059 0.000 0.301 41 V C -0.127 175.926 176.094 -0.068 0.000 1.057 41 V CA -0.565 61.692 62.300 -0.072 0.000 1.006 41 V CB 1.122 32.875 31.823 -0.116 0.000 1.024 41 V HN -0.242 7.880 8.190 -0.057 0.034 0.473 42 D N 3.208 123.570 120.400 -0.064 0.000 2.304 42 D HA -0.049 4.564 4.640 -0.045 0.000 0.247 42 D C 0.127 176.386 176.300 -0.068 0.000 1.089 42 D CA 0.377 54.344 54.000 -0.054 0.000 0.910 42 D CB 0.440 41.214 40.800 -0.043 0.000 1.199 42 D HN 0.193 8.525 8.370 -0.063 0.000 0.426 43 K N -3.293 117.073 120.400 -0.056 0.000 3.553 43 K HA -0.313 3.981 4.320 -0.044 0.000 0.303 43 K C -1.033 175.521 176.600 -0.076 0.000 1.327 43 K CA 1.153 57.404 56.287 -0.059 0.000 0.983 43 K CB -0.063 32.398 32.500 -0.066 0.000 1.275 43 K HN 0.263 8.486 8.250 -0.044 0.000 0.453 44 L N 0.950 122.120 121.223 -0.088 0.000 2.265 44 L HA 0.104 4.372 4.340 -0.120 0.000 0.289 44 L C -0.889 175.947 176.870 -0.057 0.000 1.033 44 L CA -0.442 54.335 54.840 -0.106 0.000 0.814 44 L CB 0.665 42.633 42.059 -0.152 0.000 1.203 44 L HN -0.693 7.395 8.230 -0.079 0.094 0.423 45 T N 1.729 116.262 114.554 -0.036 0.000 2.896 45 T HA 0.398 4.742 4.350 -0.010 0.000 0.280 45 T C 0.509 175.214 174.700 0.008 0.000 1.010 45 T CA -2.219 59.876 62.100 -0.009 0.000 0.985 45 T CB 2.239 71.106 68.868 -0.001 0.000 1.208 45 T HN -0.126 8.092 8.240 -0.037 0.000 0.579 46 R N -1.286 119.226 120.500 0.020 0.000 2.153 46 R HA -0.175 4.193 4.340 0.046 0.000 0.218 46 R C 1.908 178.236 176.300 0.045 0.000 1.072 46 R CA 2.558 58.681 56.100 0.038 0.000 0.990 46 R CB -0.299 30.023 30.300 0.036 0.000 0.889 46 R HN 0.351 8.631 8.270 0.016 0.000 0.452 47 E N -1.055 119.167 120.200 0.037 0.000 2.274 47 E HA -0.281 4.097 4.350 0.046 0.000 0.194 47 E C 1.490 178.126 176.600 0.059 0.000 0.996 47 E CA 2.781 59.207 56.400 0.043 0.000 0.840 47 E CB -0.409 29.310 29.700 0.033 0.000 0.772 47 E HN 0.490 8.843 8.360 0.028 0.024 0.491 48 N N -1.355 117.381 118.700 0.060 0.000 2.250 48 N HA -0.194 4.609 4.740 0.106 0.000 0.181 48 N C 1.972 177.571 175.510 0.148 0.000 1.017 48 N CA 3.425 56.534 53.050 0.097 0.000 0.866 48 N CB -0.037 38.486 38.487 0.060 0.000 0.985 48 N HN -0.315 7.951 8.380 0.041 0.140 0.429 49 V N -0.289 119.688 119.914 0.105 0.000 2.788 49 V HA -0.278 3.923 4.120 0.135 0.000 0.251 49 V C 0.815 176.961 176.094 0.086 0.000 1.068 49 V CA 3.582 65.937 62.300 0.091 0.000 1.090 49 V CB -0.016 31.847 31.823 0.067 0.000 0.710 49 V HN -0.789 7.444 8.190 0.072 0.000 0.467 50 A N -1.031 121.841 122.820 0.088 0.000 2.067 50 A HA -0.255 4.117 4.320 0.088 0.000 0.217 50 A C 1.318 178.944 177.584 0.069 0.000 1.156 50 A CA 2.632 54.716 52.037 0.078 0.000 0.683 50 A CB -0.870 18.169 19.000 0.065 0.000 0.808 50 A HN 0.030 8.120 8.150 0.082 0.110 0.455 51 S N -0.437 115.311 115.700 0.081 0.000 2.362 51 S HA -0.260 4.246 4.470 0.060 0.000 0.221 51 S C 1.686 176.340 174.600 0.090 0.000 1.032 51 S CA 3.689 61.935 58.200 0.077 0.000 0.973 51 S CB 0.102 63.351 63.200 0.082 0.000 0.849 51 S HN -0.526 7.699 8.310 0.093 0.140 0.465 52 H N 2.658 121.710 119.070 -0.030 0.000 2.421 52 H HA -0.201 4.289 4.556 -0.110 0.000 0.298 52 H C 1.698 177.018 175.328 -0.014 0.000 1.087 52 H CA 2.713 58.694 56.048 -0.111 0.000 1.330 52 H CB 0.082 29.647 29.762 -0.328 0.000 1.388 52 H HN -0.748 7.632 8.280 0.167 0.000 0.526 53 L N -1.046 120.108 121.223 -0.115 0.000 2.044 53 L HA -0.268 3.969 4.340 -0.172 0.000 0.205 53 L C 1.512 178.389 176.870 0.011 0.000 1.075 53 L CA 3.362 58.160 54.840 -0.071 0.000 0.747 53 L CB -0.102 41.994 42.059 0.061 0.000 0.903 53 L HN -0.653 7.556 8.230 0.002 0.022 0.435 54 Q N -2.567 117.250 119.800 0.028 0.000 2.364 54 Q HA -0.344 4.016 4.340 0.034 0.000 0.207 54 Q C 2.782 178.802 176.000 0.034 0.000 0.970 54 Q CA 2.961 58.784 55.803 0.034 0.000 0.888 54 Q CB -0.222 28.535 28.738 0.032 0.000 0.951 54 Q HN -0.428 7.862 8.270 0.032 0.000 0.469 55 K N -0.809 119.618 120.400 0.046 0.000 2.228 55 K HA -0.186 4.160 4.320 0.044 0.000 0.202 55 K C 1.824 178.482 176.600 0.096 0.000 1.051 55 K CA 2.726 59.053 56.287 0.068 0.000 0.960 55 K CB -0.114 32.452 32.500 0.110 0.000 0.743 55 K HN -0.227 7.891 8.250 0.034 0.153 0.458 56 F N 1.328 121.217 119.950 -0.102 0.000 2.128 56 F HA -0.296 4.201 4.527 -0.050 0.000 0.295 56 F C 1.337 177.108 175.800 -0.047 0.000 1.100 56 F CA 2.396 60.342 58.000 -0.090 0.000 1.260 56 F CB 0.123 39.024 39.000 -0.164 0.000 1.009 56 F HN -0.742 7.494 8.300 0.109 0.129 0.476 57 R N -1.819 118.631 120.500 -0.083 0.000 2.091 57 R HA -0.412 3.769 4.340 -0.265 0.000 0.238 57 R C 2.471 178.669 176.300 -0.170 0.000 1.136 57 R CA 3.682 59.684 56.100 -0.164 0.000 0.959 57 R CB -0.393 29.878 30.300 -0.049 0.000 0.856 57 R HN -0.670 7.637 8.270 0.062 0.000 0.437 58 V N -1.072 118.782 119.914 -0.100 0.000 2.407 58 V HA -0.372 3.705 4.120 -0.072 0.000 0.248 58 V C 1.258 177.284 176.094 -0.112 0.000 1.055 58 V CA 3.784 66.037 62.300 -0.078 0.000 1.049 58 V CB -0.372 31.431 31.823 -0.032 0.000 0.662 58 V HN -0.755 7.395 8.190 -0.056 0.006 0.455 59 A N -2.742 119.990 122.820 -0.146 0.000 2.168 59 A HA -0.158 4.108 4.320 -0.090 0.000 0.215 59 A C 0.530 177.944 177.584 -0.283 0.000 1.152 59 A CA 1.957 53.900 52.037 -0.157 0.000 0.716 59 A CB -0.369 18.588 19.000 -0.071 0.000 0.794 59 A HN -0.513 7.451 8.150 -0.132 0.107 0.465 60 L N -4.006 116.976 121.223 -0.401 0.000 2.354 60 L HA -0.112 3.992 4.340 -0.393 0.000 0.212 60 L C 0.998 177.746 176.870 -0.204 0.000 1.091 60 L CA 1.226 55.831 54.840 -0.393 0.000 0.828 60 L CB 0.182 41.938 42.059 -0.505 0.000 0.973 60 L HN -0.357 7.430 8.230 -0.383 0.213 0.461 61 K N -1.285 119.021 120.400 -0.157 0.000 1.969 61 K HA -0.234 4.033 4.320 -0.089 0.000 0.220 61 K C 1.004 177.557 176.600 -0.078 0.000 1.040 61 K CA 2.211 58.440 56.287 -0.097 0.000 0.981 61 K CB 0.162 32.618 32.500 -0.074 0.000 0.746 61 K HN -0.504 7.541 8.250 -0.170 0.103 0.444 62 K N -0.057 120.303 120.400 -0.066 0.000 2.250 62 K HA 0.029 4.323 4.320 -0.043 0.000 0.285 62 K C -0.691 175.878 176.600 -0.051 0.000 1.097 62 K CA -0.276 55.982 56.287 -0.049 0.000 0.913 62 K CB -0.411 32.068 32.500 -0.036 0.000 1.179 62 K HN -0.003 8.207 8.250 -0.067 0.000 0.462 63 V N 2.344 122.229 119.914 -0.048 0.000 2.380 63 V HA 0.401 4.499 4.120 -0.038 0.000 0.286 63 V C -0.987 175.092 176.094 -0.025 0.000 1.015 63 V CA -0.777 61.498 62.300 -0.041 0.000 0.834 63 V CB -0.264 31.527 31.823 -0.055 0.000 1.009 63 V HN 0.107 8.270 8.190 -0.045 0.000 0.428 64 S N 0.000 115.690 115.700 -0.017 0.000 2.498 64 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 64 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 64 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 64 S HN 0.000 8.300 8.310 -0.017 0.000 0.517