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 2ki2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRNIYVGNLV YSATSEQVKE LFSQFGKVFN VKLIYDRETK KPKGFGFVEM DATA SEQUENCE QEESVSEAIA KLDNTDFMGR TIRVTEA 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 4.359 4.480 -0.201 0.000 0.000 1 M C 0.000 176.247 176.300 -0.088 0.000 0.000 1 M CA 0.000 55.194 55.300 -0.177 0.000 0.000 1 M CB 0.000 32.431 32.600 -0.282 0.000 0.000 2 R N 0.867 121.330 120.500 -0.061 0.000 2.531 2 R HA 0.463 4.798 4.340 -0.009 0.000 0.260 2 R C -1.076 175.217 176.300 -0.012 0.000 1.144 2 R CA -2.535 53.550 56.100 -0.024 0.000 1.171 2 R CB 1.409 31.695 30.300 -0.023 0.000 1.199 2 R HN 0.215 8.443 8.270 -0.071 0.000 0.594 3 N N -1.755 116.942 118.700 -0.005 0.000 2.354 3 N HA 0.515 5.333 4.740 -0.086 -0.130 0.287 3 N C -0.655 174.714 175.510 -0.236 0.000 1.016 3 N CA -0.597 52.407 53.050 -0.077 0.000 0.871 3 N CB 2.002 40.581 38.487 0.154 0.000 1.299 3 N HN -0.000 8.385 8.380 0.009 0.000 0.482 4 I N 1.736 122.061 120.570 -0.408 0.000 2.498 4 I HA 0.050 4.128 4.170 -0.154 0.000 0.301 4 I C -2.019 173.786 176.117 -0.519 0.000 0.984 4 I CA -0.361 60.757 61.300 -0.303 0.000 1.204 4 I CB 2.315 40.242 38.000 -0.122 0.000 1.362 4 I HN 0.998 8.841 8.210 -0.436 0.106 0.471 5 Y N 7.088 127.212 120.300 -0.293 0.000 2.326 5 Y HA 0.341 4.776 4.550 -0.192 0.000 0.329 5 Y C -2.519 173.363 175.900 -0.031 0.000 0.973 5 Y CA -1.733 56.278 58.100 -0.148 0.000 1.162 5 Y CB 2.970 41.415 38.460 -0.025 0.000 1.147 5 Y HN 0.954 9.137 8.280 0.015 0.106 0.456 6 V N 8.432 128.369 119.914 0.039 0.000 2.540 6 V HA 0.496 4.718 4.120 0.170 0.000 0.302 6 V C -2.315 173.881 176.094 0.169 0.000 1.035 6 V CA -2.570 59.797 62.300 0.112 0.000 0.873 6 V CB 3.708 35.539 31.823 0.014 0.000 0.992 6 V HN -0.327 7.750 8.190 -0.190 0.000 0.428 7 G N 4.514 113.446 108.800 0.220 0.000 3.075 7 G HA2 0.548 4.719 3.960 0.351 0.000 0.253 7 G HA3 0.548 4.667 3.960 0.265 0.000 0.253 7 G C -1.242 173.743 174.900 0.142 0.000 1.353 7 G CA -1.661 43.590 45.100 0.251 0.000 1.051 7 G HN -0.201 8.200 8.290 0.186 0.000 0.553 8 N N -2.767 116.011 118.700 0.130 0.000 2.725 8 N HA -0.376 4.396 4.740 0.053 0.000 0.249 8 N C -1.518 174.003 175.510 0.019 0.000 1.103 8 N CA 1.240 54.326 53.050 0.060 0.000 0.707 8 N CB -1.101 37.413 38.487 0.045 0.000 1.043 8 N HN -0.135 8.351 8.380 0.177 0.000 0.553 9 L N -1.141 120.095 121.223 0.021 0.000 2.326 9 L HA 0.087 4.403 4.340 -0.041 0.000 0.278 9 L C -0.510 176.304 176.870 -0.093 0.000 1.092 9 L CA -0.121 54.697 54.840 -0.037 0.000 0.810 9 L CB 0.598 42.630 42.059 -0.046 0.000 1.153 9 L HN -0.884 7.370 8.230 0.073 0.020 0.439 10 V N 3.812 123.647 119.914 -0.132 0.000 3.267 10 V HA 0.026 3.934 4.120 -0.353 0.000 0.317 10 V C 1.464 177.458 176.094 -0.167 0.000 1.131 10 V CA -1.875 60.266 62.300 -0.265 0.000 1.031 10 V CB 2.562 34.207 31.823 -0.296 0.000 1.159 10 V HN -0.010 8.120 8.190 -0.101 0.000 0.454 11 Y N 0.616 120.904 120.300 -0.020 0.000 2.069 11 Y HA -0.123 4.622 4.550 -0.023 -0.209 0.278 11 Y C 0.746 176.630 175.900 -0.027 0.000 1.175 11 Y CA 2.048 60.136 58.100 -0.020 0.000 1.134 11 Y CB -0.088 38.367 38.460 -0.007 0.000 0.965 11 Y HN 0.114 7.800 8.280 -0.991 0.000 0.498 12 S N -3.241 112.528 115.700 0.114 0.000 2.486 12 S HA 0.096 4.583 4.470 0.028 0.000 0.144 12 S C -0.763 173.842 174.600 0.009 0.000 1.542 12 S CA -0.568 57.662 58.200 0.050 0.000 1.262 12 S CB -0.567 62.671 63.200 0.063 0.000 1.462 12 S HN -0.504 7.867 8.310 0.102 0.000 0.381 13 A N 4.325 127.131 122.820 -0.023 0.000 1.838 13 A HA -0.064 4.240 4.320 -0.028 0.000 0.215 13 A C -0.075 177.493 177.584 -0.026 0.000 1.273 13 A CA 2.135 54.153 52.037 -0.032 0.000 0.602 13 A CB 0.474 19.446 19.000 -0.048 0.000 0.934 13 A HN 0.038 8.169 8.150 -0.032 0.000 0.461 14 T N -5.477 109.052 114.554 -0.042 0.000 3.266 14 T HA 0.046 4.372 4.350 -0.040 0.000 0.264 14 T C 0.344 174.990 174.700 -0.090 0.000 0.839 14 T CA -0.017 62.052 62.100 -0.051 0.000 0.828 14 T CB 0.908 69.751 68.868 -0.041 0.000 1.255 14 T HN -0.443 7.767 8.240 -0.051 0.000 0.652 15 S N 2.950 118.588 115.700 -0.103 0.000 2.369 15 S HA -0.369 3.974 4.470 -0.212 0.000 0.225 15 S C 1.374 175.892 174.600 -0.136 0.000 1.043 15 S CA 3.712 61.823 58.200 -0.148 0.000 1.074 15 S CB -0.225 62.901 63.200 -0.123 0.000 0.962 15 S HN -0.228 8.033 8.310 -0.083 0.000 0.433 16 E N -0.721 119.425 120.200 -0.090 0.000 2.409 16 E HA -0.212 4.097 4.350 -0.069 0.000 0.198 16 E C 0.677 177.245 176.600 -0.053 0.000 1.024 16 E CA 1.971 58.332 56.400 -0.065 0.000 0.861 16 E CB -0.364 29.309 29.700 -0.045 0.000 0.788 16 E HN 0.203 8.516 8.360 -0.078 0.000 0.521 17 Q N -2.270 117.494 119.800 -0.060 0.000 2.339 17 Q HA -0.068 4.254 4.340 -0.030 0.000 0.205 17 Q C 1.447 177.416 176.000 -0.053 0.000 0.925 17 Q CA 2.165 57.941 55.803 -0.044 0.000 0.898 17 Q CB 0.749 29.465 28.738 -0.036 0.000 1.013 17 Q HN -0.354 7.656 8.270 -0.072 0.217 0.504 18 V N 0.007 119.860 119.914 -0.102 0.000 2.878 18 V HA -0.138 3.952 4.120 -0.050 0.000 0.250 18 V C 0.505 176.545 176.094 -0.089 0.000 1.075 18 V CA 1.786 64.014 62.300 -0.121 0.000 1.096 18 V CB 0.259 31.922 31.823 -0.268 0.000 0.724 18 V HN 0.341 8.259 8.190 -0.130 0.194 0.467 19 K N -0.585 119.750 120.400 -0.109 0.000 2.218 19 K HA -0.391 3.933 4.320 0.006 0.000 0.205 19 K C 1.700 178.340 176.600 0.066 0.000 1.046 19 K CA 3.260 59.539 56.287 -0.015 0.000 0.933 19 K CB -0.910 31.575 32.500 -0.025 0.000 0.728 19 K HN -0.224 7.947 8.250 -0.133 0.000 0.454 20 E N -2.240 117.983 120.200 0.037 0.000 2.158 20 E HA -0.247 4.128 4.350 0.042 0.000 0.191 20 E C 1.231 177.874 176.600 0.072 0.000 0.982 20 E CA 2.026 58.453 56.400 0.044 0.000 0.823 20 E CB -0.140 29.572 29.700 0.019 0.000 0.766 20 E HN -0.362 7.963 8.360 0.007 0.039 0.468 21 L N -1.102 120.178 121.223 0.095 0.000 2.249 21 L HA -0.054 4.334 4.340 0.080 0.000 0.207 21 L C 0.978 177.988 176.870 0.233 0.000 1.090 21 L CA 1.237 56.148 54.840 0.118 0.000 0.802 21 L CB 0.354 42.456 42.059 0.072 0.000 0.947 21 L HN -0.288 7.874 8.230 0.078 0.115 0.453 22 F N -0.332 119.639 119.950 0.035 0.000 2.307 22 F HA -0.369 4.215 4.527 0.094 0.000 0.301 22 F C 1.549 177.391 175.800 0.070 0.000 1.076 22 F CA 2.690 60.728 58.000 0.064 0.000 1.383 22 F CB -0.532 38.494 39.000 0.044 0.000 1.055 22 F HN 0.847 9.246 8.300 0.353 0.113 0.526 23 S N -2.509 113.301 115.700 0.182 0.000 2.470 23 S HA -0.208 4.453 4.470 0.043 -0.165 0.225 23 S C 1.993 176.625 174.600 0.053 0.000 1.006 23 S CA 2.403 60.646 58.200 0.073 0.000 0.934 23 S CB -0.202 63.022 63.200 0.041 0.000 0.778 23 S HN -0.237 8.143 8.310 0.195 0.047 0.517 24 Q N 1.160 121.023 119.800 0.105 0.000 2.302 24 Q HA -0.128 4.258 4.340 0.077 0.000 0.202 24 Q C 0.984 177.123 176.000 0.231 0.000 0.936 24 Q CA 2.268 58.148 55.803 0.128 0.000 0.886 24 Q CB 0.254 29.067 28.738 0.124 0.000 0.986 24 Q HN -0.258 7.932 8.270 0.129 0.157 0.487 25 F N -2.481 117.442 119.950 -0.044 0.000 2.680 25 F HA 0.238 4.729 4.527 -0.059 0.000 0.290 25 F C 0.925 176.636 175.800 -0.148 0.000 1.114 25 F CA 0.711 58.662 58.000 -0.081 0.000 1.333 25 F CB 1.729 40.685 39.000 -0.073 0.000 1.091 25 F HN -0.313 8.137 8.300 0.249 0.000 0.606 26 G N -3.423 105.336 108.800 -0.069 0.000 2.748 26 G HA2 0.122 3.963 3.960 -0.197 0.000 0.204 26 G HA3 0.122 3.852 3.960 -0.388 -0.003 0.204 26 G C -1.408 173.450 174.900 -0.071 0.000 1.095 26 G CA -0.255 44.729 45.100 -0.194 0.000 0.775 26 G HN -0.268 7.903 8.290 0.001 0.120 0.531 27 K N -2.217 118.161 120.400 -0.036 0.000 3.239 27 K HA -0.454 3.908 4.320 -0.080 -0.090 0.270 27 K C -0.985 175.580 176.600 -0.057 0.000 1.049 27 K CA -0.166 56.078 56.287 -0.071 0.000 0.769 27 K CB -1.474 30.967 32.500 -0.097 0.000 1.305 27 K HN -0.113 7.943 8.250 -0.012 0.187 0.469 28 V N -0.464 119.482 119.914 0.053 0.000 2.720 28 V HA -0.327 4.066 4.120 0.278 -0.106 0.307 28 V C 0.421 176.572 176.094 0.095 0.000 1.071 28 V CA 1.573 63.978 62.300 0.174 0.000 1.199 28 V CB 0.670 32.630 31.823 0.228 0.000 0.900 28 V HN -0.669 7.564 8.190 0.071 0.000 0.494 29 F N 7.740 127.725 119.950 0.059 0.000 2.317 29 F HA 0.088 4.642 4.527 0.045 0.000 0.290 29 F C -0.157 175.681 175.800 0.063 0.000 1.075 29 F CA 2.363 60.395 58.000 0.052 0.000 1.380 29 F CB 0.668 39.694 39.000 0.045 0.000 1.093 29 F HN 0.686 9.356 8.300 0.617 0.000 0.524 30 N N -0.023 118.844 118.700 0.279 0.000 2.430 30 N HA 0.200 5.032 4.740 0.154 0.000 0.290 30 N C -2.666 172.952 175.510 0.180 0.000 1.063 30 N CA -0.013 53.154 53.050 0.195 0.000 0.883 30 N CB 3.182 41.783 38.487 0.191 0.000 1.465 30 N HN -0.737 7.834 8.380 0.317 0.000 0.493 31 V N 4.334 124.328 119.914 0.132 0.000 2.569 31 V HA 0.324 4.673 4.120 0.140 -0.145 0.301 31 V C -1.691 174.445 176.094 0.069 0.000 1.044 31 V CA -1.254 61.112 62.300 0.109 0.000 0.874 31 V CB 2.350 34.222 31.823 0.081 0.000 1.002 31 V HN 0.313 8.568 8.190 0.109 0.000 0.424 32 K N 7.240 127.682 120.400 0.070 0.000 2.399 32 K HA 0.267 4.575 4.320 -0.019 0.000 0.260 32 K C -2.013 174.554 176.600 -0.055 0.000 1.049 32 K CA -1.555 54.733 56.287 0.001 0.000 0.890 32 K CB 3.394 35.894 32.500 0.000 0.000 1.430 32 K HN -0.187 8.137 8.250 0.124 0.000 0.459 33 L N -2.397 118.728 121.223 -0.164 0.000 2.502 33 L HA 0.200 4.402 4.340 -0.231 0.000 0.253 33 L C -1.034 175.560 176.870 -0.461 0.000 1.070 33 L CA -1.110 53.561 54.840 -0.283 0.000 0.871 33 L CB 3.246 45.133 42.059 -0.285 0.000 1.487 33 L HN -0.062 8.064 8.230 -0.174 0.000 0.408 34 I N -4.353 115.858 120.570 -0.599 0.000 3.217 34 I HA 0.494 4.336 4.170 -0.546 0.000 0.308 34 I C -1.770 173.925 176.117 -0.703 0.000 1.091 34 I CA -1.364 59.541 61.300 -0.659 0.000 1.013 34 I CB 2.227 39.703 38.000 -0.872 0.000 1.250 34 I HN -0.070 7.798 8.210 -0.569 0.000 0.496 35 Y N -3.194 116.999 120.300 -0.178 0.000 2.659 35 Y HA 0.397 4.986 4.550 -0.071 -0.081 0.333 35 Y C 0.105 175.969 175.900 -0.059 0.000 1.064 35 Y CA -0.964 57.083 58.100 -0.089 0.000 1.141 35 Y CB 2.925 41.352 38.460 -0.054 0.000 1.316 35 Y HN -0.161 8.050 8.280 -0.115 0.000 0.509 36 D N -0.614 119.896 120.400 0.183 0.000 2.348 36 D HA -0.094 4.606 4.640 0.100 0.000 0.216 36 D C 0.529 176.889 176.300 0.101 0.000 0.970 36 D CA 0.857 54.930 54.000 0.122 0.000 0.889 36 D CB 0.521 41.398 40.800 0.129 0.000 0.912 36 D HN 0.164 8.683 8.370 0.246 -0.001 0.524 37 R N -3.583 116.982 120.500 0.108 0.000 3.656 37 R HA -0.247 4.132 4.340 0.065 0.000 0.297 37 R C -1.143 175.183 176.300 0.042 0.000 1.166 37 R CA 1.547 57.691 56.100 0.072 0.000 0.799 37 R CB -1.606 28.741 30.300 0.079 0.000 1.285 37 R HN 0.434 8.733 8.270 0.156 0.065 0.477 38 E N -5.557 114.661 120.200 0.030 0.000 2.097 38 E HA -0.031 4.322 4.350 0.005 0.000 0.231 38 E C -0.340 176.256 176.600 -0.005 0.000 1.073 38 E CA 0.135 56.543 56.400 0.013 0.000 1.554 38 E CB 0.443 30.158 29.700 0.026 0.000 3.728 38 E HN 0.110 8.474 8.360 0.038 0.018 1.007 39 T N -2.426 112.130 114.554 0.003 0.000 3.044 39 T HA 0.129 4.459 4.350 -0.032 0.000 0.260 39 T C 0.061 174.735 174.700 -0.043 0.000 1.019 39 T CA -0.560 61.528 62.100 -0.020 0.000 0.921 39 T CB 0.314 69.174 68.868 -0.013 0.000 1.053 39 T HN -0.610 7.648 8.240 0.030 0.000 0.533 40 K N -2.090 118.278 120.400 -0.053 0.000 3.129 40 K HA -0.313 3.820 4.320 -0.312 0.000 0.273 40 K C -1.677 174.951 176.600 0.047 0.000 1.123 40 K CA 0.626 56.794 56.287 -0.198 0.000 0.800 40 K CB -1.127 31.182 32.500 -0.318 0.000 1.238 40 K HN 0.180 8.367 8.250 -0.018 0.052 0.492 41 K N -1.554 118.970 120.400 0.206 0.000 2.203 41 K HA 0.391 4.861 4.320 0.250 0.000 0.251 41 K C -2.407 174.362 176.600 0.281 0.000 0.944 41 K CA -2.986 53.442 56.287 0.235 0.000 0.829 41 K CB 2.315 34.849 32.500 0.058 0.000 1.125 41 K HN -0.358 7.966 8.250 0.155 0.019 0.430 42 P HA 0.179 4.767 4.420 -0.178 -0.275 0.269 42 P C -1.310 176.045 177.300 0.091 0.000 1.252 42 P CA -0.227 62.876 63.100 0.006 0.000 0.780 42 P CB 0.193 31.876 31.700 -0.029 0.000 0.829 43 K N 5.150 125.546 120.400 -0.007 0.000 2.589 43 K HA 0.161 4.616 4.320 -0.069 -0.176 0.298 43 K C -1.311 175.264 176.600 -0.041 0.000 1.136 43 K CA -0.005 56.276 56.287 -0.011 0.000 1.020 43 K CB 2.007 34.569 32.500 0.103 0.000 1.345 43 K HN -0.162 8.033 8.250 -0.092 0.000 0.478 44 G N 5.408 114.187 108.800 -0.035 0.000 3.957 44 G HA2 -0.161 3.908 3.960 0.182 0.000 0.131 44 G HA3 -0.161 3.824 3.960 0.042 0.000 0.131 44 G C -3.625 171.442 174.900 0.279 0.000 2.236 44 G CA 1.206 46.372 45.100 0.109 0.000 1.096 44 G HN 0.159 8.420 8.290 -0.049 0.000 0.322 45 F N -3.067 116.869 119.950 -0.023 0.000 2.926 45 F HA 0.351 4.886 4.527 -0.040 -0.032 0.321 45 F C -2.441 173.281 175.800 -0.130 0.000 1.168 45 F CA -1.460 56.506 58.000 -0.056 0.000 0.890 45 F CB 1.092 40.087 39.000 -0.008 0.000 1.357 45 F HN -0.667 7.285 8.300 -0.579 0.000 0.468 46 G N -3.628 105.172 108.800 0.000 0.000 2.866 46 G HA2 0.704 4.573 3.960 -0.152 0.000 0.289 46 G HA3 0.704 4.615 3.960 -0.082 0.000 0.289 46 G C -3.148 171.757 174.900 0.007 0.000 1.396 46 G CA -1.207 43.849 45.100 -0.073 0.000 0.848 46 G HN 0.622 8.844 8.290 0.073 0.112 0.515 47 F N -1.409 118.452 119.950 -0.150 0.000 2.626 47 F HA 0.794 5.391 4.527 -0.130 -0.148 0.311 47 F C -1.783 174.004 175.800 -0.021 0.000 1.088 47 F CA -1.165 56.775 58.000 -0.099 0.000 0.949 47 F CB 5.431 44.389 39.000 -0.070 0.000 1.322 47 F HN 0.133 8.480 8.300 0.078 0.000 0.461 48 V N 1.864 121.664 119.914 -0.190 0.000 2.817 48 V HA 0.300 4.631 4.120 0.110 -0.145 0.303 48 V C -2.495 173.592 176.094 -0.010 0.000 1.151 48 V CA -0.157 62.142 62.300 -0.002 0.000 0.929 48 V CB 4.556 36.413 31.823 0.056 0.000 1.030 48 V HN 0.230 7.960 8.190 -0.766 0.000 0.427 49 E N 7.499 127.780 120.200 0.135 0.000 2.129 49 E HA 0.631 5.159 4.350 0.066 -0.139 0.268 49 E C -1.551 175.150 176.600 0.169 0.000 0.900 49 E CA -0.944 55.536 56.400 0.134 0.000 0.755 49 E CB 2.442 32.253 29.700 0.184 0.000 1.117 49 E HN 0.862 9.233 8.360 0.182 0.098 0.410 50 M N 3.227 122.876 119.600 0.081 0.000 2.664 50 M HA 0.354 5.002 4.480 0.279 0.000 0.279 50 M C -1.759 174.519 176.300 -0.038 0.000 1.275 50 M CA -0.715 54.647 55.300 0.104 0.000 0.829 50 M CB 4.960 37.612 32.600 0.086 0.000 1.727 50 M HN -0.140 8.165 8.290 0.025 0.000 0.459 51 Q N 0.103 119.887 119.800 -0.028 0.000 2.793 51 Q HA -0.249 3.988 4.340 -0.171 0.000 0.220 51 Q C 0.371 176.337 176.000 -0.056 0.000 1.123 51 Q CA 1.675 57.429 55.803 -0.083 0.000 1.073 51 Q CB 0.880 29.605 28.738 -0.022 0.000 1.315 51 Q HN 0.582 8.910 8.270 0.096 0.000 0.619 52 E N -1.799 118.368 120.200 -0.055 0.000 2.336 52 E HA -0.034 4.293 4.350 -0.038 0.000 0.214 52 E C -0.073 176.505 176.600 -0.036 0.000 1.144 52 E CA 0.790 57.165 56.400 -0.042 0.000 1.294 52 E CB -0.383 29.294 29.700 -0.039 0.000 1.263 52 E HN 0.423 8.746 8.360 -0.062 0.000 0.439 53 E N -0.821 119.356 120.200 -0.038 0.000 2.406 53 E HA -0.082 4.245 4.350 -0.038 0.000 0.204 53 E C 0.136 176.705 176.600 -0.052 0.000 0.820 53 E CA 1.718 58.093 56.400 -0.042 0.000 1.136 53 E CB 0.423 30.097 29.700 -0.043 0.000 1.129 53 E HN -0.063 8.173 8.360 -0.038 0.102 0.530 54 S N -1.434 114.229 115.700 -0.062 0.000 2.478 54 S HA -0.051 4.366 4.470 -0.089 0.000 0.222 54 S C 1.473 176.033 174.600 -0.065 0.000 1.008 54 S CA 2.171 60.319 58.200 -0.087 0.000 0.928 54 S CB -0.174 62.945 63.200 -0.135 0.000 0.781 54 S HN -0.107 8.172 8.310 -0.052 0.000 0.518 55 V N 3.019 122.908 119.914 -0.043 0.000 2.626 55 V HA -0.352 3.762 4.120 -0.011 0.000 0.252 55 V C 1.579 177.665 176.094 -0.013 0.000 1.067 55 V CA 3.722 66.010 62.300 -0.021 0.000 1.081 55 V CB -0.648 31.163 31.823 -0.020 0.000 0.686 55 V HN -0.211 7.954 8.190 -0.042 0.000 0.468 56 S N -0.416 115.273 115.700 -0.019 0.000 2.355 56 S HA -0.248 4.217 4.470 -0.009 0.000 0.222 56 S C 1.825 176.420 174.600 -0.007 0.000 1.031 56 S CA 3.785 61.977 58.200 -0.013 0.000 0.993 56 S CB -0.223 62.966 63.200 -0.018 0.000 0.859 56 S HN -0.034 8.234 8.310 -0.027 0.026 0.453 57 E N 0.857 121.049 120.200 -0.013 0.000 2.276 57 E HA -0.039 4.312 4.350 0.002 0.000 0.193 57 E C 1.633 178.242 176.600 0.014 0.000 0.983 57 E CA 1.129 57.528 56.400 -0.003 0.000 0.861 57 E CB 0.190 29.884 29.700 -0.011 0.000 0.817 57 E HN -0.378 7.968 8.360 -0.024 0.000 0.485 58 A N 0.084 122.909 122.820 0.008 0.000 1.892 58 A HA -0.225 4.128 4.320 0.055 0.000 0.218 58 A C 1.756 179.390 177.584 0.083 0.000 1.188 58 A CA 3.182 55.248 52.037 0.049 0.000 0.631 58 A CB -0.393 18.630 19.000 0.039 0.000 0.822 58 A HN 0.437 8.474 8.150 -0.013 0.106 0.447 59 I N -4.642 115.961 120.570 0.054 0.000 3.035 59 I HA -0.235 3.974 4.170 0.066 0.000 0.271 59 I C 1.360 177.498 176.117 0.035 0.000 1.190 59 I CA 1.678 63.008 61.300 0.050 0.000 1.472 59 I CB 0.303 38.325 38.000 0.037 0.000 1.116 59 I HN -0.826 7.401 8.210 0.036 0.005 0.443 60 A N 0.383 123.218 122.820 0.025 0.000 1.859 60 A HA -0.294 4.034 4.320 0.013 0.000 0.217 60 A C 1.414 179.008 177.584 0.018 0.000 1.198 60 A CA 2.939 54.985 52.037 0.016 0.000 0.629 60 A CB -0.333 18.673 19.000 0.010 0.000 0.830 60 A HN -0.569 7.512 8.150 0.023 0.083 0.446 61 K N -5.134 115.280 120.400 0.023 0.000 2.379 61 K HA 0.008 4.333 4.320 0.009 0.000 0.194 61 K C 0.968 177.581 176.600 0.022 0.000 1.031 61 K CA 0.934 57.232 56.287 0.019 0.000 1.037 61 K CB 0.417 32.930 32.500 0.022 0.000 0.824 61 K HN -0.502 7.765 8.250 0.028 0.000 0.516 62 L N -3.677 117.570 121.223 0.040 0.000 2.228 62 L HA -0.037 4.323 4.340 0.035 0.000 0.196 62 L C -0.284 176.608 176.870 0.036 0.000 1.162 62 L CA 0.829 55.698 54.840 0.047 0.000 0.801 62 L CB 0.833 42.944 42.059 0.087 0.000 0.983 62 L HN -0.719 7.400 8.230 0.047 0.139 0.471 63 D N -2.818 117.607 120.400 0.043 0.000 2.583 63 D HA -0.284 4.667 4.640 0.045 -0.284 0.232 63 D C -0.810 175.507 176.300 0.029 0.000 1.128 63 D CA 1.681 55.705 54.000 0.039 0.000 0.859 63 D CB 0.060 40.883 40.800 0.038 0.000 1.169 63 D HN -0.592 7.808 8.370 0.051 0.000 0.481 64 N N 3.911 122.632 118.700 0.035 0.000 2.551 64 N HA 0.106 4.861 4.740 0.025 0.000 0.308 64 N C -1.700 173.839 175.510 0.047 0.000 0.661 64 N CA 1.056 54.124 53.050 0.031 0.000 1.102 64 N CB 2.215 40.714 38.487 0.018 0.000 2.103 64 N HN -0.169 8.237 8.380 0.043 0.000 1.533 65 T N -1.202 113.395 114.554 0.072 0.000 2.626 65 T HA 0.313 4.708 4.350 0.074 0.000 0.279 65 T C -2.310 172.467 174.700 0.127 0.000 0.983 65 T CA -1.500 60.661 62.100 0.101 0.000 1.059 65 T CB 2.101 71.055 68.868 0.143 0.000 1.396 65 T HN -0.218 8.064 8.240 0.070 0.000 0.519 66 D N 0.590 121.070 120.400 0.133 0.000 2.392 66 D HA 0.206 4.909 4.640 0.105 0.000 0.228 66 D C -1.581 174.798 176.300 0.131 0.000 1.074 66 D CA 0.031 54.093 54.000 0.103 0.000 0.838 66 D CB 0.281 41.099 40.800 0.030 0.000 1.067 66 D HN 0.135 8.577 8.370 0.121 0.000 0.511 67 F N 2.320 122.266 119.950 -0.007 0.000 2.876 67 F HA 0.290 4.812 4.527 -0.009 0.000 0.358 67 F C 0.674 176.464 175.800 -0.016 0.000 1.209 67 F CA -1.527 56.467 58.000 -0.009 0.000 1.051 67 F CB 2.576 41.573 39.000 -0.006 0.000 1.474 67 F HN -0.052 8.384 8.300 0.227 0.000 0.521 68 M N 3.258 123.001 119.600 0.238 0.000 3.709 68 M HA 0.110 4.613 4.480 0.037 0.000 0.202 68 M C -0.444 175.920 176.300 0.108 0.000 1.360 68 M CA 0.284 55.651 55.300 0.111 0.000 1.600 68 M CB -2.113 30.541 32.600 0.090 0.000 1.061 68 M HN 0.262 8.848 8.290 0.494 0.000 0.575 69 G N 0.235 109.090 108.800 0.090 0.000 2.182 69 G HA2 -0.389 3.581 3.960 0.018 0.000 0.248 69 G HA3 -0.389 3.578 3.960 0.012 0.000 0.248 69 G C -0.463 174.463 174.900 0.042 0.000 1.042 69 G CA 0.836 45.959 45.100 0.038 0.000 0.775 69 G HN -0.177 8.093 8.290 0.102 0.082 0.501 70 R N -2.243 118.304 120.500 0.079 0.000 2.250 70 R HA 0.146 4.483 4.340 -0.005 0.000 0.194 70 R C 0.348 176.644 176.300 -0.008 0.000 0.927 70 R CA 0.970 57.072 56.100 0.005 0.000 1.052 70 R CB 0.831 31.074 30.300 -0.095 0.000 1.055 70 R HN 0.074 8.435 8.270 0.152 0.000 0.537 71 T N -4.812 109.766 114.554 0.040 0.000 3.469 71 T HA 0.021 4.396 4.350 0.024 -0.011 0.242 71 T C -0.738 173.996 174.700 0.057 0.000 0.994 71 T CA -0.239 61.883 62.100 0.037 0.000 1.152 71 T CB 1.559 70.444 68.868 0.028 0.000 1.205 71 T HN -0.568 7.730 8.240 0.097 0.000 0.372 72 I N -0.386 120.233 120.570 0.081 0.000 9.073 72 I HA -0.481 3.755 4.170 0.073 -0.022 0.126 72 I C -1.679 174.475 176.117 0.062 0.000 1.833 72 I CA 0.727 62.067 61.300 0.067 0.000 2.086 72 I CB -0.010 38.017 38.000 0.045 0.000 3.890 72 I HN -0.525 7.756 8.210 0.118 0.000 0.184 73 R N 2.820 123.358 120.500 0.064 0.000 3.268 73 R HA -0.005 4.367 4.340 0.053 0.000 0.217 73 R C -1.025 175.323 176.300 0.080 0.000 1.568 73 R CA 0.027 56.164 56.100 0.062 0.000 1.322 73 R CB -1.323 29.011 30.300 0.057 0.000 1.280 73 R HN 0.292 8.600 8.270 0.064 0.000 0.667 74 V N 4.190 124.147 119.914 0.071 0.000 2.713 74 V HA 0.706 5.047 4.120 0.120 -0.149 0.307 74 V C -0.810 175.325 176.094 0.069 0.000 1.052 74 V CA -2.182 60.169 62.300 0.084 0.000 0.967 74 V CB 3.094 34.958 31.823 0.069 0.000 1.019 74 V HN -0.360 7.832 8.190 0.060 0.034 0.459 75 T N 4.767 119.369 114.554 0.080 0.000 2.775 75 T HA 0.220 4.589 4.350 0.032 0.000 0.320 75 T C -1.973 172.754 174.700 0.045 0.000 1.597 75 T CA -1.492 60.634 62.100 0.044 0.000 1.022 75 T CB 1.878 70.753 68.868 0.012 0.000 1.485 75 T HN 0.881 9.079 8.240 0.116 0.111 0.494 76 E N 3.661 123.871 120.200 0.016 0.000 2.415 76 E HA -0.115 4.232 4.350 -0.005 0.000 0.263 76 E C -0.059 176.558 176.600 0.030 0.000 0.995 76 E CA 1.310 57.716 56.400 0.009 0.000 0.915 76 E CB -0.194 29.508 29.700 0.002 0.000 0.951 76 E HN 0.288 8.653 8.360 0.009 0.000 0.449 77 A N 0.000 122.855 122.820 0.058 0.000 0.000 77 A HA 0.000 4.446 4.320 0.211 0.000 0.000 77 A CA 0.000 52.145 52.037 0.181 0.000 0.000 77 A CB 0.000 19.202 19.000 0.336 0.000 0.000 77 A HN 0.000 8.043 8.150 -0.005 0.104 0.000