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 2e0h_1_A DATA FIRST_RESID 1 DATA SEQUENCE VRDAYIAQNY NcVYHcARDA YcNELcTKNG AKSGScPYLG EHKFAcYcKD DATA SEQUENCE LPDNVPIRVP GKcH 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 V HA 0.000 4.122 4.120 0.004 0.000 0.244 1 V C 0.000 176.095 176.094 0.002 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 R N 2.895 123.397 120.500 0.004 0.000 2.781 2 R HA 0.430 4.767 4.340 -0.005 0.000 0.268 2 R C -2.060 174.242 176.300 0.004 0.000 1.047 2 R CA -1.491 54.611 56.100 0.004 0.000 0.925 2 R CB 2.985 33.294 30.300 0.016 0.000 1.246 2 R HN 0.464 8.699 8.270 0.007 0.040 0.456 3 D N 0.844 121.245 120.400 0.002 0.000 2.283 3 D HA 0.440 5.246 4.640 0.017 -0.157 0.248 3 D C -0.589 175.764 176.300 0.089 0.000 1.072 3 D CA -0.412 53.602 54.000 0.024 0.000 0.929 3 D CB 0.779 41.545 40.800 -0.056 0.000 1.182 3 D HN -0.007 8.363 8.370 0.000 0.000 0.433 4 A N -0.007 122.901 122.820 0.146 0.000 2.577 4 A HA 0.261 4.571 4.320 -0.018 0.000 0.297 4 A C -2.262 175.250 177.584 -0.120 0.000 1.060 4 A CA -0.138 51.915 52.037 0.028 0.000 0.697 4 A CB 3.192 22.227 19.000 0.057 0.000 1.281 4 A HN 0.642 8.930 8.150 0.229 0.000 0.402 5 Y N 2.362 122.558 120.300 -0.173 0.000 2.637 5 Y HA 0.039 4.581 4.550 -0.305 -0.175 0.350 5 Y C 0.199 176.084 175.900 -0.025 0.000 1.069 5 Y CA 0.502 58.472 58.100 -0.216 0.000 1.397 5 Y CB -1.178 37.160 38.460 -0.202 0.000 1.163 5 Y HN 0.405 8.557 8.280 -0.212 0.000 0.527 6 I N 3.620 124.289 120.570 0.165 0.000 2.634 6 I HA 0.004 4.262 4.170 0.147 0.000 0.284 6 I C -1.739 174.524 176.117 0.243 0.000 1.124 6 I CA -0.070 61.349 61.300 0.198 0.000 1.417 6 I CB 1.739 39.855 38.000 0.193 0.000 1.396 6 I HN -0.244 8.059 8.210 0.154 0.000 0.571 7 A N 5.961 128.867 122.820 0.144 0.000 2.346 7 A HA 0.684 5.050 4.320 -0.153 -0.138 0.313 7 A C -0.445 176.987 177.584 -0.254 0.000 1.140 7 A CA -1.966 50.021 52.037 -0.084 0.000 0.826 7 A CB 3.546 22.478 19.000 -0.112 0.000 1.332 7 A HN 0.301 8.527 8.150 0.127 0.000 0.457 8 Q N 0.915 120.351 119.800 -0.606 0.000 2.225 8 Q HA 0.007 4.160 4.340 -0.312 0.000 0.193 8 Q C 0.020 175.807 176.000 -0.355 0.000 0.990 8 Q CA 0.358 55.829 55.803 -0.554 0.000 0.841 8 Q CB 1.674 29.930 28.738 -0.803 0.000 0.941 8 Q HN 0.405 8.323 8.270 -0.586 0.000 0.516 9 N N -0.672 117.819 118.700 -0.349 0.000 4.036 9 N HA 0.057 4.367 4.740 -0.717 0.000 0.178 9 N C -2.258 173.226 175.510 -0.043 0.000 1.378 9 N CA 0.586 53.462 53.050 -0.289 0.000 0.851 9 N CB 2.445 40.876 38.487 -0.093 0.000 1.714 9 N HN -0.403 7.786 8.380 -0.318 0.000 0.771 10 Y N 4.599 124.884 120.300 -0.026 0.000 2.373 10 Y HA 0.177 4.709 4.550 -0.030 0.000 0.336 10 Y C -1.414 174.404 175.900 -0.137 0.000 0.979 10 Y CA 0.235 58.313 58.100 -0.036 0.000 1.080 10 Y CB 3.842 42.347 38.460 0.075 0.000 1.190 10 Y HN 0.500 8.856 8.280 0.127 0.000 0.446 11 N N -0.241 118.395 118.700 -0.107 0.000 2.782 11 N HA -0.411 4.300 4.740 -0.048 0.000 0.251 11 N C -2.244 173.214 175.510 -0.087 0.000 1.101 11 N CA 1.074 54.080 53.050 -0.073 0.000 0.764 11 N CB -0.215 38.225 38.487 -0.079 0.000 1.122 11 N HN 0.340 8.571 8.380 -0.249 0.000 0.561 12 c N -2.800 115.721 118.600 -0.132 0.000 2.351 12 c HA 0.363 4.893 4.570 -0.067 0.000 0.326 12 c C -0.681 173.297 174.090 -0.186 0.000 1.272 12 c CA -2.163 54.093 56.329 -0.121 0.000 1.650 12 c CB 1.785 44.224 42.510 -0.117 0.000 2.257 12 c HN -0.164 7.917 8.230 -0.184 0.039 0.505 13 V N 0.253 120.106 119.914 -0.102 0.000 2.834 13 V HA 0.214 4.300 4.120 -0.056 0.000 0.301 13 V C -0.747 175.336 176.094 -0.019 0.000 1.066 13 V CA -0.956 61.309 62.300 -0.057 0.000 1.052 13 V CB 1.013 32.811 31.823 -0.043 0.000 1.021 13 V HN 0.025 8.184 8.190 -0.052 0.000 0.480 14 Y N 0.970 121.340 120.300 0.116 0.000 2.281 14 Y HA -0.098 4.571 4.550 0.199 0.000 0.337 14 Y C 0.778 176.812 175.900 0.224 0.000 1.304 14 Y CA 0.308 58.549 58.100 0.235 0.000 1.465 14 Y CB 0.908 39.571 38.460 0.338 0.000 1.350 14 Y HN 0.147 8.748 8.280 0.536 0.000 0.575 15 H N 3.288 122.528 119.070 0.284 0.000 3.195 15 H HA 0.037 4.563 4.556 -0.048 0.000 0.241 15 H C -1.121 173.828 175.328 -0.633 0.000 1.823 15 H CA -0.347 55.631 56.048 -0.117 0.000 1.466 15 H CB -1.307 28.398 29.762 -0.095 0.000 1.819 15 H HN 0.440 9.135 8.280 0.692 0.000 0.575 16 c N 4.476 122.918 118.600 -0.263 0.000 2.734 16 c HA -0.190 4.138 4.570 -0.402 0.000 0.398 16 c C -0.422 173.612 174.090 -0.093 0.000 1.090 16 c CA -0.714 55.523 56.329 -0.153 0.000 1.251 16 c CB -2.825 39.819 42.510 0.225 0.000 1.789 16 c HN -0.047 8.111 8.230 -0.026 0.056 0.556 17 A N 6.301 129.011 122.820 -0.182 0.000 1.902 17 A HA -0.108 4.199 4.320 -0.022 0.000 0.217 17 A C -0.222 177.470 177.584 0.180 0.000 1.181 17 A CA 2.387 54.434 52.037 0.017 0.000 0.623 17 A CB 0.418 19.458 19.000 0.066 0.000 0.818 17 A HN 0.450 8.267 8.150 -0.481 0.045 0.443 18 R N -5.065 115.545 120.500 0.183 0.000 2.686 18 R HA 0.251 4.737 4.340 0.244 0.000 0.283 18 R C 0.294 176.697 176.300 0.171 0.000 0.978 18 R CA -2.129 54.092 56.100 0.202 0.000 0.897 18 R CB 2.021 32.407 30.300 0.143 0.000 1.192 18 R HN -0.621 7.693 8.270 0.105 0.019 0.457 19 D N 4.706 125.122 120.400 0.026 0.000 2.191 19 D HA -0.412 4.191 4.640 -0.061 0.000 0.190 19 D C 1.513 177.847 176.300 0.056 0.000 1.007 19 D CA 4.595 58.569 54.000 -0.043 0.000 0.865 19 D CB 0.324 41.028 40.800 -0.160 0.000 0.929 19 D HN 0.618 8.958 8.370 -0.051 0.000 0.447 20 A N -1.214 121.643 122.820 0.061 0.000 1.927 20 A HA -0.336 4.004 4.320 0.033 0.000 0.220 20 A C 1.610 179.268 177.584 0.123 0.000 1.185 20 A CA 2.901 54.980 52.037 0.070 0.000 0.639 20 A CB -1.003 18.034 19.000 0.062 0.000 0.820 20 A HN 0.290 8.466 8.150 0.038 -0.003 0.451 21 Y N -1.591 118.727 120.300 0.031 0.000 2.102 21 Y HA -0.510 4.052 4.550 0.020 0.000 0.280 21 Y C 1.517 177.417 175.900 -0.000 0.000 1.178 21 Y CA 4.213 62.333 58.100 0.033 0.000 1.146 21 Y CB -0.219 38.294 38.460 0.088 0.000 0.968 21 Y HN -0.106 8.218 8.280 0.291 0.131 0.504 22 c N -0.702 118.056 118.600 0.263 0.000 2.466 22 c HA -0.333 4.265 4.570 0.047 0.000 0.278 22 c C 1.909 175.995 174.090 -0.007 0.000 1.288 22 c CA 2.006 58.407 56.329 0.119 0.000 1.722 22 c CB -2.109 40.508 42.510 0.178 0.000 2.017 22 c HN 0.024 8.313 8.230 0.297 0.119 0.488 23 N N 1.266 119.971 118.700 0.009 0.000 2.104 23 N HA -0.398 4.412 4.740 -0.022 -0.083 0.190 23 N C 1.896 177.371 175.510 -0.059 0.000 1.024 23 N CA 3.897 56.933 53.050 -0.023 0.000 0.853 23 N CB -0.083 38.395 38.487 -0.015 0.000 1.008 23 N HN -0.181 8.225 8.380 0.043 0.000 0.424 24 E N 1.388 121.544 120.200 -0.073 0.000 2.023 24 E HA -0.375 3.926 4.350 -0.082 0.000 0.196 24 E C 2.111 178.606 176.600 -0.176 0.000 1.003 24 E CA 3.069 59.402 56.400 -0.111 0.000 0.809 24 E CB 0.018 29.652 29.700 -0.110 0.000 0.755 24 E HN 0.161 8.388 8.360 -0.043 0.107 0.449 25 L N -1.058 119.995 121.223 -0.283 0.000 1.990 25 L HA -0.464 3.662 4.340 -0.357 0.000 0.213 25 L C 1.920 178.640 176.870 -0.249 0.000 1.072 25 L CA 3.191 57.810 54.840 -0.368 0.000 0.755 25 L CB 0.036 41.728 42.059 -0.610 0.000 0.889 25 L HN -0.101 7.938 8.230 -0.319 0.000 0.432 26 c N -0.512 117.978 118.600 -0.183 0.000 2.376 26 c HA -0.402 4.282 4.570 -0.099 -0.174 0.275 26 c C 2.660 176.700 174.090 -0.082 0.000 1.200 26 c CA 3.110 59.376 56.329 -0.104 0.000 1.756 26 c CB -1.918 40.558 42.510 -0.056 0.000 2.050 26 c HN 0.337 8.459 8.230 -0.180 0.000 0.460 27 T N 0.113 114.619 114.554 -0.079 0.000 2.867 27 T HA -0.272 4.218 4.350 -0.050 -0.170 0.268 27 T C 2.755 177.414 174.700 -0.068 0.000 1.057 27 T CA 3.174 65.237 62.100 -0.063 0.000 1.136 27 T CB -0.964 67.872 68.868 -0.054 0.000 0.874 27 T HN 0.172 8.360 8.240 -0.086 0.000 0.466 28 K N 2.344 122.688 120.400 -0.092 0.000 2.103 28 K HA -0.240 4.038 4.320 -0.071 0.000 0.207 28 K C 1.660 178.217 176.600 -0.072 0.000 1.048 28 K CA 2.178 58.411 56.287 -0.089 0.000 0.930 28 K CB -0.361 32.064 32.500 -0.124 0.000 0.716 28 K HN 0.154 8.227 8.250 -0.117 0.107 0.444 29 N N -3.984 114.669 118.700 -0.078 0.000 2.571 29 N HA -0.090 4.624 4.740 -0.044 0.000 0.189 29 N C 0.107 175.597 175.510 -0.034 0.000 1.154 29 N CA 0.324 53.343 53.050 -0.051 0.000 0.907 29 N CB 0.297 38.754 38.487 -0.050 0.000 0.977 29 N HN -0.355 7.863 8.380 -0.101 0.102 0.449 30 G N -2.582 106.196 108.800 -0.036 0.000 2.136 30 G HA2 -0.387 3.598 3.960 -0.028 0.000 0.242 30 G HA3 -0.387 3.561 3.960 -0.021 0.000 0.242 30 G C -0.985 173.901 174.900 -0.024 0.000 0.989 30 G CA -0.005 45.079 45.100 -0.027 0.000 0.682 30 G HN -0.083 7.958 8.290 -0.046 0.222 0.522 31 A N -1.236 121.567 122.820 -0.028 0.000 2.250 31 A HA 0.119 4.564 4.320 -0.018 -0.136 0.283 31 A C 0.091 177.659 177.584 -0.027 0.000 1.206 31 A CA -1.024 50.999 52.037 -0.023 0.000 0.840 31 A CB 1.596 20.584 19.000 -0.020 0.000 1.220 31 A HN -0.575 7.520 8.150 -0.036 0.033 0.505 32 K N -0.448 119.936 120.400 -0.027 0.000 1.991 32 K HA -0.125 4.178 4.320 -0.028 0.000 0.207 32 K C -0.120 176.460 176.600 -0.033 0.000 1.045 32 K CA 1.959 58.228 56.287 -0.030 0.000 0.937 32 K CB 0.673 33.153 32.500 -0.034 0.000 0.720 32 K HN 0.125 8.361 8.250 -0.025 0.000 0.438 33 S N -7.943 107.736 115.700 -0.034 0.000 2.633 33 S HA 0.173 4.703 4.470 -0.035 -0.080 0.271 33 S C -2.072 172.511 174.600 -0.028 0.000 1.112 33 S CA -0.484 57.695 58.200 -0.035 0.000 0.828 33 S CB 2.758 65.935 63.200 -0.039 0.000 1.086 33 S HN -0.690 7.601 8.310 -0.032 0.000 0.461 34 G N -1.338 107.451 108.800 -0.019 0.000 2.727 34 G HA2 0.810 4.810 3.960 0.015 0.000 0.289 34 G HA3 0.810 4.811 3.960 0.025 -0.027 0.289 34 G C -2.312 172.592 174.900 0.007 0.000 1.418 34 G CA -0.506 44.600 45.100 0.010 0.000 0.818 34 G HN 0.230 8.871 8.290 -0.023 -0.365 0.486 35 S N -3.693 112.032 115.700 0.041 0.000 2.611 35 S HA 0.184 4.850 4.470 -0.013 -0.204 0.270 35 S C -1.990 172.638 174.600 0.047 0.000 1.131 35 S CA -0.636 57.569 58.200 0.007 0.000 0.826 35 S CB 2.574 65.752 63.200 -0.037 0.000 1.095 35 S HN 0.260 8.630 8.310 0.099 0.000 0.461 36 c N 1.221 119.785 118.600 -0.059 0.000 2.294 36 c HA 0.760 5.531 4.570 0.079 -0.154 0.319 36 c C -1.249 172.753 174.090 -0.148 0.000 1.164 36 c CA -2.067 54.230 56.329 -0.053 0.000 1.497 36 c CB 0.036 42.515 42.510 -0.051 0.000 2.061 36 c HN 0.947 9.551 8.230 -0.157 -0.468 0.438 37 P HA 0.031 4.419 4.420 -0.053 0.000 0.263 37 P C -0.832 176.438 177.300 -0.051 0.000 1.345 37 P CA -0.198 62.907 63.100 0.009 0.000 1.119 37 P CB -0.954 30.843 31.700 0.163 0.000 1.363 38 Y N 4.574 124.585 120.300 -0.481 0.000 2.090 38 Y HA -0.316 3.204 4.550 -1.822 -0.063 0.274 38 Y C 1.286 176.887 175.900 -0.499 0.000 1.110 38 Y CA 1.320 58.743 58.100 -1.129 0.000 1.092 38 Y CB -0.184 37.510 38.460 -1.275 0.000 0.992 38 Y HN 0.123 8.190 8.280 -0.309 0.028 0.479 39 L N -2.015 119.170 121.223 -0.062 0.000 2.480 39 L HA 0.019 4.418 4.340 0.098 0.000 0.243 39 L C 0.028 176.921 176.870 0.037 0.000 1.315 39 L CA -0.127 54.738 54.840 0.042 0.000 1.231 39 L CB -2.047 40.046 42.059 0.056 0.000 1.444 39 L HN -0.017 8.171 8.230 -0.069 0.000 0.409 40 G N 0.359 109.192 108.800 0.055 0.000 2.619 40 G HA2 0.161 4.167 3.960 0.077 0.000 0.305 40 G HA3 0.161 4.170 3.960 0.082 0.000 0.305 40 G C -2.240 172.727 174.900 0.112 0.000 1.330 40 G CA -0.465 44.684 45.100 0.081 0.000 0.789 40 G HN -0.679 7.600 8.290 0.064 0.050 0.487 41 E N 0.168 120.461 120.200 0.155 0.000 2.534 41 E HA -0.331 4.092 4.350 0.122 0.000 0.264 41 E C 0.322 176.994 176.600 0.120 0.000 0.981 41 E CA 1.649 58.151 56.400 0.171 0.000 0.948 41 E CB 0.021 29.900 29.700 0.298 0.000 0.934 41 E HN 0.257 8.718 8.360 0.169 0.000 0.459 42 H N 1.366 120.353 119.070 -0.139 0.000 4.880 42 H HA -0.411 3.996 4.556 -0.247 0.000 0.084 42 H C -1.058 174.205 175.328 -0.108 0.000 0.577 42 H CA 1.323 57.205 56.048 -0.276 0.000 1.124 42 H CB -0.154 29.160 29.762 -0.747 0.000 0.507 42 H HN 0.483 8.783 8.280 0.035 0.000 0.707 43 K N -1.614 118.875 120.400 0.148 0.000 6.399 43 K HA -0.476 4.213 4.320 0.173 -0.265 0.786 43 K C -0.871 175.903 176.600 0.290 0.000 1.948 43 K CA 0.561 56.971 56.287 0.206 0.000 1.668 43 K CB -1.107 31.512 32.500 0.199 0.000 2.091 43 K HN -0.523 7.669 8.250 0.108 0.122 0.304 44 F N -3.029 116.935 119.950 0.024 0.000 2.807 44 F HA -0.523 4.139 4.527 0.170 -0.033 0.297 44 F C -1.727 173.999 175.800 -0.123 0.000 1.024 44 F CA 1.638 59.629 58.000 -0.015 0.000 1.008 44 F CB -2.059 36.841 39.000 -0.167 0.000 1.142 44 F HN 0.388 8.610 8.300 0.038 0.100 0.829 45 A N -1.713 121.052 122.820 -0.092 0.000 2.309 45 A HA 0.297 4.422 4.320 -0.325 0.000 0.317 45 A C -2.575 175.016 177.584 0.011 0.000 1.134 45 A CA -1.834 50.037 52.037 -0.276 0.000 0.866 45 A CB 3.661 22.200 19.000 -0.770 0.000 1.329 45 A HN -0.486 7.650 8.150 -0.024 0.000 0.477 46 c N 0.366 119.007 118.600 0.068 0.000 2.264 46 c HA 0.365 5.037 4.570 0.170 0.000 0.322 46 c C -1.293 172.905 174.090 0.181 0.000 1.210 46 c CA -1.872 54.557 56.329 0.167 0.000 1.539 46 c CB -1.204 41.444 42.510 0.229 0.000 2.167 46 c HN 0.492 8.724 8.230 0.003 0.000 0.463 47 Y N 9.032 129.406 120.300 0.124 0.000 2.335 47 Y HA 0.267 4.956 4.550 -0.013 -0.146 0.331 47 Y C -1.285 174.606 175.900 -0.015 0.000 1.094 47 Y CA -0.592 57.518 58.100 0.016 0.000 1.253 47 Y CB 1.276 39.708 38.460 -0.047 0.000 1.203 47 Y HN 0.692 9.131 8.280 0.266 0.000 0.508 48 c N 6.705 125.451 118.600 0.244 0.000 2.614 48 c HA 0.632 5.363 4.570 0.068 -0.121 0.320 48 c C -2.013 172.126 174.090 0.081 0.000 1.200 48 c CA -2.591 53.803 56.329 0.109 0.000 1.700 48 c CB 3.451 45.999 42.510 0.064 0.000 2.275 48 c HN 1.074 9.482 8.230 0.297 0.000 0.492 49 K N 2.103 122.508 120.400 0.008 0.000 2.378 49 K HA 0.473 4.906 4.320 -0.038 -0.136 0.252 49 K C -0.970 175.616 176.600 -0.023 0.000 0.931 49 K CA -2.213 54.054 56.287 -0.033 0.000 0.794 49 K CB 2.784 35.240 32.500 -0.074 0.000 1.181 49 K HN 0.322 8.573 8.250 0.002 0.000 0.425 50 D N -1.469 118.917 120.400 -0.023 0.000 2.837 50 D HA -0.480 4.151 4.640 -0.015 0.000 0.230 50 D C -0.682 175.614 176.300 -0.006 0.000 1.152 50 D CA 1.861 55.852 54.000 -0.016 0.000 0.736 50 D CB -1.074 39.714 40.800 -0.021 0.000 1.084 50 D HN 0.582 8.934 8.370 -0.030 0.000 0.429 51 L N -0.099 121.127 121.223 0.005 0.000 2.418 51 L HA 0.182 4.525 4.340 0.005 0.000 0.274 51 L C -2.330 174.548 176.870 0.014 0.000 1.135 51 L CA -1.496 53.352 54.840 0.012 0.000 0.870 51 L CB 1.347 43.423 42.059 0.029 0.000 1.154 51 L HN 0.107 8.326 8.230 0.008 0.015 0.462 52 P HA 0.055 4.572 4.420 0.010 -0.091 0.268 52 P C -0.030 177.282 177.300 0.021 0.000 1.205 52 P CA -0.509 62.599 63.100 0.013 0.000 0.771 52 P CB 0.991 32.697 31.700 0.010 0.000 0.858 53 D N 2.062 122.475 120.400 0.021 0.000 2.221 53 D HA -0.393 4.266 4.640 0.031 0.000 0.204 53 D C 1.886 178.206 176.300 0.033 0.000 0.982 53 D CA 3.520 57.537 54.000 0.028 0.000 0.857 53 D CB 0.037 40.852 40.800 0.026 0.000 0.934 53 D HN 0.335 8.715 8.370 0.017 0.000 0.475 54 N N -2.327 116.391 118.700 0.030 0.000 2.096 54 N HA -0.255 4.508 4.740 0.037 0.000 0.195 54 N C -0.080 175.454 175.510 0.040 0.000 1.017 54 N CA 1.860 54.930 53.050 0.034 0.000 0.870 54 N CB 0.133 38.637 38.487 0.028 0.000 1.024 54 N HN -0.179 8.191 8.380 0.025 0.024 0.434 55 V N 2.580 122.516 119.914 0.036 0.000 2.488 55 V HA 0.192 4.332 4.120 0.034 0.000 0.277 55 V C -1.657 174.464 176.094 0.045 0.000 1.046 55 V CA -2.082 60.240 62.300 0.037 0.000 0.986 55 V CB -0.114 31.730 31.823 0.036 0.000 0.989 55 V HN -0.230 7.853 8.190 0.032 0.126 0.475 56 P HA 0.096 4.557 4.420 0.069 0.000 0.275 56 P C -0.917 176.419 177.300 0.060 0.000 1.266 56 P CA -0.677 62.460 63.100 0.061 0.000 0.793 56 P CB 0.753 32.502 31.700 0.082 0.000 1.074 57 I N -6.390 114.226 120.570 0.077 0.000 2.707 57 I HA 0.332 4.680 4.170 0.098 -0.119 0.309 57 I C -0.555 175.626 176.117 0.107 0.000 1.001 57 I CA -3.551 57.807 61.300 0.096 0.000 1.129 57 I CB 2.696 40.756 38.000 0.100 0.000 1.308 57 I HN -0.322 7.938 8.210 0.082 0.000 0.466 58 R N 5.071 125.663 120.500 0.152 0.000 2.387 58 R HA -0.173 4.402 4.340 0.079 -0.188 0.321 58 R C 0.128 176.493 176.300 0.108 0.000 1.174 58 R CA -0.842 55.340 56.100 0.135 0.000 1.002 58 R CB -1.992 28.433 30.300 0.209 0.000 1.028 58 R HN 0.056 8.446 8.270 0.200 0.000 0.482 59 V N 3.343 123.292 119.914 0.057 0.000 2.924 59 V HA 0.310 4.466 4.120 0.059 0.000 0.305 59 V C -0.347 175.723 176.094 -0.040 0.000 1.073 59 V CA -3.344 58.976 62.300 0.032 0.000 1.098 59 V CB -0.620 31.226 31.823 0.037 0.000 1.000 59 V HN 0.376 8.953 8.190 0.053 -0.355 0.484 60 P HA 0.080 4.368 4.420 -0.220 0.000 0.235 60 P C -1.009 176.237 177.300 -0.090 0.000 1.765 60 P CA -0.091 62.937 63.100 -0.121 0.000 1.034 60 P CB -1.825 29.822 31.700 -0.089 0.000 1.984 61 G N 0.266 109.011 108.800 -0.091 0.000 3.000 61 G HA2 0.178 4.103 3.960 -0.057 0.000 0.170 61 G HA3 0.178 4.117 3.960 -0.035 0.000 0.170 61 G C -1.286 173.567 174.900 -0.079 0.000 1.160 61 G CA 0.359 45.422 45.100 -0.063 0.000 0.945 61 G HN -0.148 8.011 8.290 -0.105 0.069 0.593 62 K N -0.658 119.703 120.400 -0.064 0.000 2.143 62 K HA 0.096 4.386 4.320 -0.050 0.000 0.239 62 K C -1.366 175.101 176.600 -0.222 0.000 1.048 62 K CA 0.259 56.490 56.287 -0.094 0.000 0.867 62 K CB 0.595 33.106 32.500 0.019 0.000 1.088 62 K HN 0.078 8.311 8.250 -0.029 0.000 0.510 63 c N 0.169 118.617 118.600 -0.253 0.000 2.701 63 c HA 0.500 5.010 4.570 -0.379 -0.167 0.336 63 c C -0.913 173.061 174.090 -0.194 0.000 1.123 63 c CA -1.422 54.743 56.329 -0.274 0.000 1.326 63 c CB 0.547 42.992 42.510 -0.109 0.000 1.833 63 c HN -0.119 8.026 8.230 -0.143 0.000 0.473 64 H N 0.000 119.113 119.070 0.071 0.000 2.539 64 H HA 0.000 4.578 4.556 0.037 0.000 0.296 64 H CA 0.000 56.087 56.048 0.064 0.000 1.023 64 H CB 0.000 29.810 29.762 0.080 0.000 1.292 64 H HN 0.000 8.041 8.280 -0.223 0.106 0.496