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 2kap_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEACDWLRAT GFPQYAQLYE DFLFPIDISL VKREHDFLDR DAIEALCRRL DATA SEQUENCE NTLNKCAVMK 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 K HA 0.000 4.448 4.320 0.214 0.000 0.191 1 K C 0.000 176.669 176.600 0.114 0.000 0.988 1 K CA 0.000 56.380 56.287 0.156 0.000 0.838 1 K CB 0.000 32.569 32.500 0.115 0.000 1.064 2 E N 1.337 121.581 120.200 0.074 0.000 2.160 2 E HA -0.352 4.054 4.350 0.094 0.000 0.195 2 E C 1.487 178.155 176.600 0.113 0.000 0.991 2 E CA 3.460 59.904 56.400 0.073 0.000 0.810 2 E CB -0.427 29.284 29.700 0.019 0.000 0.742 2 E HN 0.464 8.857 8.360 0.056 0.000 0.466 3 A N -0.820 122.042 122.820 0.070 0.000 1.841 3 A HA -0.347 4.090 4.320 0.194 0.000 0.216 3 A C 1.402 179.118 177.584 0.221 0.000 1.199 3 A CA 3.233 55.343 52.037 0.123 0.000 0.621 3 A CB -1.125 17.848 19.000 -0.046 0.000 0.835 3 A HN 0.497 8.644 8.150 0.015 0.012 0.445 4 C N -0.627 118.775 119.300 0.169 0.000 2.401 4 C HA -0.423 4.159 4.460 0.203 0.000 0.276 4 C C 1.893 176.985 174.990 0.171 0.000 1.233 4 C CA 3.882 63.016 59.018 0.194 0.000 1.753 4 C CB -0.479 27.392 27.740 0.218 0.000 2.029 4 C HN -0.097 8.210 8.230 0.128 0.000 0.478 5 D N -0.374 120.126 120.400 0.167 0.000 2.117 5 D HA -0.236 4.467 4.640 0.105 0.000 0.198 5 D C 1.845 178.246 176.300 0.168 0.000 0.982 5 D CA 3.302 57.386 54.000 0.141 0.000 0.828 5 D CB -0.637 40.239 40.800 0.126 0.000 0.967 5 D HN 0.132 8.601 8.370 0.164 0.000 0.464 6 W N 1.726 123.041 121.300 0.024 0.000 2.381 6 W HA -0.308 4.351 4.660 -0.001 0.000 0.301 6 W C 1.646 178.171 176.519 0.010 0.000 1.205 6 W CA 4.140 61.491 57.345 0.010 0.000 1.285 6 W CB 0.189 29.654 29.460 0.009 0.000 1.133 6 W HN -0.170 8.231 8.180 0.369 0.000 0.521 7 L N -1.198 120.076 121.223 0.085 0.000 2.042 7 L HA -0.603 3.549 4.340 -0.314 0.000 0.210 7 L C 2.300 179.108 176.870 -0.103 0.000 1.076 7 L CA 3.447 58.255 54.840 -0.053 0.000 0.749 7 L CB -0.699 41.487 42.059 0.211 0.000 0.893 7 L HN 0.549 8.977 8.230 0.330 0.000 0.432 8 R N -1.059 119.428 120.500 -0.023 0.000 2.091 8 R HA -0.401 3.926 4.340 -0.020 0.000 0.238 8 R C 2.281 178.516 176.300 -0.109 0.000 1.136 8 R CA 2.974 59.053 56.100 -0.035 0.000 0.959 8 R CB -0.674 29.634 30.300 0.014 0.000 0.856 8 R HN 0.215 8.407 8.270 0.047 0.106 0.437 9 A N -2.717 120.014 122.820 -0.149 0.000 1.930 9 A HA -0.120 4.133 4.320 -0.113 0.000 0.217 9 A C 1.986 179.389 177.584 -0.302 0.000 1.175 9 A CA 2.567 54.497 52.037 -0.177 0.000 0.627 9 A CB -0.629 18.299 19.000 -0.119 0.000 0.815 9 A HN -0.387 7.623 8.150 -0.109 0.075 0.443 10 T N -2.421 111.813 114.554 -0.534 0.000 2.995 10 T HA -0.151 3.899 4.350 -0.501 0.000 0.269 10 T C 1.094 175.469 174.700 -0.542 0.000 1.091 10 T CA 1.493 63.202 62.100 -0.652 0.000 1.128 10 T CB 0.747 68.976 68.868 -1.065 0.000 0.891 10 T HN -0.213 7.633 8.240 -0.657 0.000 0.492 11 G N 0.568 109.145 108.800 -0.372 0.000 2.151 11 G HA2 -0.255 3.724 3.960 -0.108 0.000 0.156 11 G HA3 -0.255 3.613 3.960 -0.152 0.000 0.156 11 G C -0.741 174.181 174.900 0.035 0.000 1.017 11 G CA -0.394 44.606 45.100 -0.166 0.000 0.686 11 G HN -0.617 7.342 8.290 -0.341 0.127 0.503 12 F N 0.698 120.495 119.950 -0.256 0.000 2.532 12 F HA 0.522 4.830 4.527 -0.364 0.000 0.313 12 F C -1.582 174.106 175.800 -0.186 0.000 1.301 12 F CA -4.566 53.228 58.000 -0.343 0.000 1.154 12 F CB -0.917 37.733 39.000 -0.583 0.000 1.335 12 F HN 0.267 8.515 8.300 -0.087 0.000 0.542 13 P HA -0.197 4.265 4.420 0.070 0.000 0.220 13 P C 1.265 178.601 177.300 0.060 0.000 1.148 13 P CA 2.098 65.228 63.100 0.050 0.000 0.803 13 P CB 0.108 31.825 31.700 0.029 0.000 0.782 14 Q N -1.217 118.593 119.800 0.016 0.000 2.112 14 Q HA -0.320 4.054 4.340 0.057 0.000 0.206 14 Q C 2.432 178.555 176.000 0.205 0.000 0.987 14 Q CA 3.126 58.961 55.803 0.053 0.000 0.858 14 Q CB -1.497 27.222 28.738 -0.032 0.000 0.905 14 Q HN 0.426 8.655 8.270 -0.037 0.019 0.420 15 Y N -0.777 119.525 120.300 0.003 0.000 2.395 15 Y HA -0.172 4.380 4.550 0.002 0.000 0.293 15 Y C 1.898 177.850 175.900 0.087 0.000 1.123 15 Y CA -0.971 57.148 58.100 0.032 0.000 1.227 15 Y CB -0.848 37.648 38.460 0.061 0.000 1.012 15 Y HN -0.582 7.654 8.280 0.092 0.099 0.552 16 A N -0.520 122.455 122.820 0.258 0.000 1.898 16 A HA -0.252 4.212 4.320 0.240 0.000 0.216 16 A C 2.434 180.139 177.584 0.201 0.000 1.181 16 A CA 2.443 54.610 52.037 0.217 0.000 0.620 16 A CB -0.724 18.377 19.000 0.167 0.000 0.819 16 A HN -0.543 7.663 8.150 0.227 0.080 0.442 17 Q N -0.201 119.687 119.800 0.146 0.000 2.124 17 Q HA -0.249 4.147 4.340 0.093 0.000 0.202 17 Q C 2.422 178.480 176.000 0.096 0.000 0.977 17 Q CA 2.101 57.966 55.803 0.103 0.000 0.850 17 Q CB -0.334 28.444 28.738 0.068 0.000 0.901 17 Q HN -0.021 8.330 8.270 0.135 0.000 0.429 18 L N -0.591 120.698 121.223 0.111 0.000 2.187 18 L HA -0.316 4.020 4.340 -0.006 0.000 0.213 18 L C 1.899 178.832 176.870 0.104 0.000 1.100 18 L CA 2.487 57.360 54.840 0.056 0.000 0.765 18 L CB -0.191 41.890 42.059 0.036 0.000 0.904 18 L HN -0.303 7.936 8.230 0.146 0.078 0.437 19 Y N -0.268 120.051 120.300 0.031 0.000 2.207 19 Y HA -0.395 4.192 4.550 0.060 0.000 0.287 19 Y C 1.462 177.441 175.900 0.132 0.000 1.156 19 Y CA 1.112 59.256 58.100 0.073 0.000 1.182 19 Y CB -0.485 38.032 38.460 0.094 0.000 0.979 19 Y HN -0.575 7.756 8.280 0.288 0.122 0.521 20 E N -3.243 117.031 120.200 0.123 0.000 2.338 20 E HA -0.247 4.145 4.350 0.071 0.000 0.197 20 E C 0.362 176.810 176.600 -0.253 0.000 1.007 20 E CA 2.106 58.499 56.400 -0.011 0.000 0.849 20 E CB -0.090 29.594 29.700 -0.026 0.000 0.774 20 E HN -0.605 7.724 8.360 0.143 0.116 0.506 21 D N 0.075 120.338 120.400 -0.227 0.000 2.538 21 D HA 0.119 4.462 4.640 -0.495 0.000 0.234 21 D C 0.259 176.275 176.300 -0.475 0.000 1.191 21 D CA -1.055 52.692 54.000 -0.421 0.000 0.828 21 D CB -0.557 40.018 40.800 -0.374 0.000 0.981 21 D HN -0.614 7.523 8.370 -0.083 0.183 0.490 22 F N -2.690 117.164 119.950 -0.161 0.000 2.605 22 F HA -0.159 4.313 4.527 -0.092 0.000 0.296 22 F C 0.111 175.849 175.800 -0.103 0.000 1.146 22 F CA -0.369 57.571 58.000 -0.101 0.000 1.478 22 F CB -1.465 37.518 39.000 -0.028 0.000 1.107 22 F HN -0.705 7.274 8.300 -0.365 0.102 0.600 23 L N -2.194 118.848 121.223 -0.302 0.000 2.275 23 L HA -0.118 4.244 4.340 0.036 0.000 0.215 23 L C 0.292 177.233 176.870 0.119 0.000 1.119 23 L CA 1.043 55.835 54.840 -0.079 0.000 0.790 23 L CB -1.221 40.773 42.059 -0.109 0.000 0.919 23 L HN -0.277 7.499 8.230 -0.549 0.124 0.443 24 F N -6.702 113.263 119.950 0.025 0.000 2.619 24 F HA 0.442 4.995 4.527 0.043 0.000 0.308 24 F C -3.119 172.707 175.800 0.045 0.000 1.097 24 F CA -3.824 54.196 58.000 0.032 0.000 0.953 24 F CB 0.196 39.200 39.000 0.006 0.000 1.287 24 F HN -0.572 7.401 8.300 -0.490 0.033 0.446 25 P HA 0.217 4.800 4.420 0.069 -0.122 0.277 25 P C -1.539 175.908 177.300 0.244 0.000 1.240 25 P CA -0.654 62.537 63.100 0.152 0.000 0.798 25 P CB 1.141 32.907 31.700 0.109 0.000 0.979 26 I N -1.195 119.459 120.570 0.139 0.000 2.793 26 I HA 0.246 4.563 4.170 0.244 0.000 0.313 26 I C -0.466 175.689 176.117 0.063 0.000 0.998 26 I CA -2.403 58.980 61.300 0.138 0.000 1.140 26 I CB 1.976 40.020 38.000 0.073 0.000 1.327 26 I HN 0.118 8.676 8.210 0.061 -0.311 0.491 27 D N 5.295 125.723 120.400 0.047 0.000 2.441 27 D HA 0.051 4.705 4.640 0.024 0.000 0.243 27 D C 1.114 177.414 176.300 -0.000 0.000 1.257 27 D CA 0.669 54.681 54.000 0.021 0.000 1.027 27 D CB -1.014 39.796 40.800 0.016 0.000 1.084 27 D HN 0.197 8.604 8.370 0.061 0.000 0.514 28 I N 3.589 124.157 120.570 -0.004 0.000 2.185 28 I HA -0.525 3.618 4.170 -0.045 0.000 0.246 28 I C 1.592 177.722 176.117 0.022 0.000 1.088 28 I CA 3.264 64.559 61.300 -0.008 0.000 1.347 28 I CB -0.585 37.417 38.000 0.004 0.000 1.041 28 I HN -0.306 7.884 8.210 0.006 0.024 0.415 29 S N -2.428 113.289 115.700 0.029 0.000 2.382 29 S HA -0.342 4.160 4.470 0.054 0.000 0.228 29 S C 1.720 176.348 174.600 0.047 0.000 1.027 29 S CA 2.955 61.180 58.200 0.041 0.000 0.991 29 S CB -0.245 62.974 63.200 0.031 0.000 0.823 29 S HN 0.024 8.340 8.310 0.022 0.007 0.469 30 L N 1.467 122.708 121.223 0.031 0.000 2.056 30 L HA -0.193 4.171 4.340 0.040 0.000 0.207 30 L C 1.445 178.340 176.870 0.042 0.000 1.078 30 L CA 2.766 57.625 54.840 0.032 0.000 0.749 30 L CB -0.681 41.389 42.059 0.017 0.000 0.901 30 L HN -0.621 7.511 8.230 0.021 0.110 0.433 31 V N 0.382 120.302 119.914 0.010 0.000 2.324 31 V HA -0.549 3.560 4.120 -0.019 0.000 0.250 31 V C 2.162 178.333 176.094 0.128 0.000 1.060 31 V CA 4.359 66.647 62.300 -0.019 0.000 1.042 31 V CB -0.541 31.182 31.823 -0.167 0.000 0.650 31 V HN -0.102 8.082 8.190 -0.010 0.000 0.450 32 K N -2.134 118.382 120.400 0.193 0.000 2.281 32 K HA -0.244 4.378 4.320 0.503 0.000 0.203 32 K C 1.992 178.731 176.600 0.231 0.000 1.046 32 K CA 2.910 59.369 56.287 0.287 0.000 0.938 32 K CB -0.355 32.242 32.500 0.161 0.000 0.737 32 K HN -0.027 8.292 8.250 0.115 0.000 0.458 33 R N -2.112 118.488 120.500 0.166 0.000 2.093 33 R HA -0.208 4.206 4.340 0.123 0.000 0.224 33 R C 3.290 179.695 176.300 0.176 0.000 1.101 33 R CA 2.838 59.020 56.100 0.137 0.000 0.979 33 R CB -0.244 30.108 30.300 0.087 0.000 0.877 33 R HN -0.419 7.777 8.270 0.134 0.155 0.441 34 E N -1.322 118.993 120.200 0.191 0.000 2.204 34 E HA -0.216 4.217 4.350 0.139 0.000 0.194 34 E C 1.137 177.928 176.600 0.318 0.000 0.989 34 E CA 2.442 58.953 56.400 0.185 0.000 0.824 34 E CB 0.215 29.983 29.700 0.113 0.000 0.756 34 E HN -0.503 7.872 8.360 0.167 0.085 0.477 35 H N -5.580 113.623 119.070 0.222 0.000 2.549 35 H HA 0.487 5.360 4.556 0.528 0.000 0.253 35 H C -0.169 175.317 175.328 0.263 0.000 1.170 35 H CA -2.670 53.601 56.048 0.373 0.000 0.943 35 H CB 0.021 30.035 29.762 0.420 0.000 1.849 35 H HN -0.591 8.032 8.280 0.610 0.023 0.603 36 D N 1.264 121.776 120.400 0.185 0.000 2.354 36 D HA -0.348 4.277 4.640 -0.082 -0.035 0.216 36 D C 0.039 176.339 176.300 0.000 0.000 0.970 36 D CA 1.993 56.012 54.000 0.031 0.000 0.905 36 D CB -0.640 40.207 40.800 0.079 0.000 0.903 36 D HN -0.648 7.877 8.370 0.258 0.000 0.508 37 F N -3.392 116.548 119.950 -0.016 0.000 2.269 37 F HA -0.133 4.393 4.527 -0.002 0.000 0.301 37 F C -0.282 175.500 175.800 -0.030 0.000 1.082 37 F CA 0.058 58.053 58.000 -0.007 0.000 1.360 37 F CB 0.263 39.276 39.000 0.023 0.000 1.041 37 F HN -0.440 8.050 8.300 0.442 0.076 0.512 38 L N -3.203 117.356 121.223 -1.107 0.000 2.387 38 L HA 0.325 4.237 4.340 -0.713 0.000 0.266 38 L C -0.747 175.863 176.870 -0.432 0.000 1.059 38 L CA -1.307 52.990 54.840 -0.905 0.000 0.801 38 L CB 0.586 41.966 42.059 -1.132 0.000 1.223 38 L HN -0.717 6.849 8.230 -1.052 0.033 0.456 39 D N -0.024 120.210 120.400 -0.277 0.000 2.357 39 D HA 0.066 4.624 4.640 -0.135 0.000 0.242 39 D C 1.719 177.942 176.300 -0.130 0.000 1.153 39 D CA -0.182 53.724 54.000 -0.156 0.000 0.918 39 D CB 1.174 41.914 40.800 -0.099 0.000 1.181 39 D HN -0.006 8.200 8.370 -0.274 0.000 0.435 40 R N 1.083 121.533 120.500 -0.083 0.000 2.303 40 R HA -0.372 3.936 4.340 -0.054 0.000 0.225 40 R C 1.343 177.626 176.300 -0.028 0.000 1.114 40 R CA 3.016 59.086 56.100 -0.050 0.000 1.007 40 R CB -0.177 30.104 30.300 -0.032 0.000 0.861 40 R HN 0.516 8.742 8.270 -0.073 0.000 0.471 41 D N -0.773 119.609 120.400 -0.031 0.000 2.097 41 D HA -0.244 4.389 4.640 -0.012 0.000 0.195 41 D C 1.563 177.870 176.300 0.012 0.000 0.989 41 D CA 4.160 58.152 54.000 -0.013 0.000 0.827 41 D CB -0.264 40.527 40.800 -0.015 0.000 0.966 41 D HN 0.215 8.509 8.370 -0.044 0.049 0.456 42 A N -0.669 122.160 122.820 0.014 0.000 2.021 42 A HA -0.075 4.338 4.320 0.154 0.000 0.216 42 A C 2.160 179.832 177.584 0.147 0.000 1.163 42 A CA 2.610 54.702 52.037 0.093 0.000 0.676 42 A CB -0.429 18.602 19.000 0.051 0.000 0.818 42 A HN -0.446 7.684 8.150 -0.033 0.000 0.453 43 I N -0.641 119.964 120.570 0.058 0.000 2.163 43 I HA -0.531 3.782 4.170 0.238 0.000 0.243 43 I C 1.771 177.951 176.117 0.106 0.000 1.085 43 I CA 2.711 64.078 61.300 0.111 0.000 1.347 43 I CB -1.656 36.363 38.000 0.032 0.000 1.044 43 I HN -0.223 7.905 8.210 -0.022 0.069 0.408 44 E N -0.404 119.824 120.200 0.047 0.000 2.085 44 E HA -0.421 3.937 4.350 0.014 0.000 0.194 44 E C 2.419 179.013 176.600 -0.011 0.000 0.994 44 E CA 3.408 59.816 56.400 0.013 0.000 0.801 44 E CB -0.310 29.383 29.700 -0.012 0.000 0.743 44 E HN 0.233 8.497 8.360 0.026 0.111 0.453 45 A N -0.273 122.538 122.820 -0.016 0.000 1.858 45 A HA -0.211 3.952 4.320 -0.261 0.000 0.216 45 A C 2.010 179.547 177.584 -0.078 0.000 1.190 45 A CA 3.015 54.955 52.037 -0.161 0.000 0.617 45 A CB -0.605 18.279 19.000 -0.192 0.000 0.827 45 A HN -0.605 7.560 8.150 0.026 0.000 0.443 46 L N -1.753 119.634 121.223 0.274 0.000 2.017 46 L HA -0.357 4.388 4.340 0.674 0.000 0.208 46 L C 1.766 178.763 176.870 0.213 0.000 1.073 46 L CA 3.372 58.476 54.840 0.440 0.000 0.745 46 L CB -0.088 42.308 42.059 0.561 0.000 0.894 46 L HN -0.097 8.329 8.230 0.328 0.000 0.432 47 C N -2.149 117.234 119.300 0.137 0.000 2.413 47 C HA -0.516 3.976 4.460 0.052 0.000 0.276 47 C C 1.617 176.613 174.990 0.009 0.000 1.236 47 C CA 5.064 64.119 59.018 0.061 0.000 1.735 47 C CB -0.719 27.052 27.740 0.052 0.000 2.031 47 C HN 0.603 8.819 8.230 0.161 0.110 0.474 48 R N -0.171 120.313 120.500 -0.028 0.000 2.083 48 R HA -0.362 3.943 4.340 -0.058 0.000 0.237 48 R C 2.375 178.625 176.300 -0.082 0.000 1.137 48 R CA 3.315 59.371 56.100 -0.074 0.000 0.951 48 R CB -0.494 29.733 30.300 -0.122 0.000 0.851 48 R HN 0.035 8.290 8.270 -0.026 0.000 0.434 49 R N -0.981 119.475 120.500 -0.074 0.000 2.066 49 R HA -0.203 4.082 4.340 -0.092 0.000 0.232 49 R C 2.786 179.066 176.300 -0.032 0.000 1.131 49 R CA 3.010 59.087 56.100 -0.038 0.000 0.955 49 R CB -0.358 29.998 30.300 0.093 0.000 0.851 49 R HN -0.209 8.015 8.270 -0.076 0.000 0.432 50 L N -1.107 120.120 121.223 0.007 0.000 2.141 50 L HA -0.331 3.967 4.340 -0.071 0.000 0.209 50 L C 1.577 178.410 176.870 -0.061 0.000 1.094 50 L CA 3.070 57.881 54.840 -0.048 0.000 0.763 50 L CB -0.740 41.274 42.059 -0.074 0.000 0.908 50 L HN 0.557 8.824 8.230 0.062 0.000 0.437 51 N N -0.918 117.755 118.700 -0.045 0.000 2.331 51 N HA -0.226 4.497 4.740 -0.029 0.000 0.180 51 N C 2.154 177.630 175.510 -0.058 0.000 1.019 51 N CA 2.969 55.995 53.050 -0.040 0.000 0.881 51 N CB -0.606 37.864 38.487 -0.028 0.000 0.972 51 N HN 0.582 8.833 8.380 -0.032 0.110 0.435 52 T N 4.121 118.619 114.554 -0.093 0.000 2.746 52 T HA -0.324 3.975 4.350 -0.085 0.000 0.267 52 T C 1.808 176.404 174.700 -0.173 0.000 1.039 52 T CA 4.695 66.718 62.100 -0.128 0.000 1.142 52 T CB -0.175 68.594 68.868 -0.164 0.000 0.866 52 T HN -0.192 7.904 8.240 -0.093 0.089 0.444 53 L N 0.455 121.534 121.223 -0.240 0.000 2.017 53 L HA -0.328 3.806 4.340 -0.344 0.000 0.208 53 L C 2.002 178.883 176.870 0.018 0.000 1.073 53 L CA 3.099 57.818 54.840 -0.202 0.000 0.745 53 L CB -1.287 40.660 42.059 -0.187 0.000 0.894 53 L HN -0.385 7.713 8.230 -0.220 0.000 0.432 54 N N -0.985 117.713 118.700 -0.005 0.000 2.120 54 N HA -0.343 4.428 4.740 0.052 0.000 0.188 54 N C 2.207 177.740 175.510 0.038 0.000 1.024 54 N CA 2.859 55.926 53.050 0.029 0.000 0.852 54 N CB -0.587 37.909 38.487 0.014 0.000 1.003 54 N HN 0.098 8.454 8.380 -0.041 0.000 0.424 55 K N 1.315 121.724 120.400 0.014 0.000 2.063 55 K HA -0.295 4.035 4.320 0.017 0.000 0.208 55 K C 1.412 178.030 176.600 0.030 0.000 1.048 55 K CA 3.130 59.425 56.287 0.013 0.000 0.928 55 K CB -0.421 32.074 32.500 -0.008 0.000 0.713 55 K HN 0.202 8.327 8.250 -0.010 0.119 0.442 56 C N -2.773 116.560 119.300 0.055 0.000 2.457 56 C HA -0.353 4.123 4.460 0.027 0.000 0.278 56 C C 2.382 177.411 174.990 0.066 0.000 1.309 56 C CA 2.467 61.527 59.018 0.071 0.000 1.735 56 C CB -0.240 27.621 27.740 0.202 0.000 1.992 56 C HN -0.255 8.005 8.230 0.049 0.000 0.493 57 A N -0.448 122.452 122.820 0.132 0.000 1.933 57 A HA -0.065 4.525 4.320 0.249 -0.120 0.218 57 A C 0.672 178.326 177.584 0.117 0.000 1.175 57 A CA 2.443 54.581 52.037 0.169 0.000 0.628 57 A CB 0.468 19.562 19.000 0.157 0.000 0.814 57 A HN -0.315 7.844 8.150 0.141 0.076 0.444 58 V N -8.124 111.837 119.914 0.079 0.000 2.647 58 V HA 0.345 4.503 4.120 0.064 0.000 0.305 58 V C -0.689 175.428 176.094 0.038 0.000 1.162 58 V CA -2.397 59.939 62.300 0.061 0.000 1.248 58 V CB -1.285 30.576 31.823 0.063 0.000 1.508 58 V HN -0.266 7.967 8.190 0.072 0.000 0.647 59 M N -0.529 119.088 119.600 0.028 0.000 3.698 59 M HA 0.030 4.555 4.480 0.012 -0.038 0.183 59 M C -0.269 176.038 176.300 0.011 0.000 1.633 59 M CA 0.266 55.574 55.300 0.013 0.000 1.740 59 M CB -2.456 30.144 32.600 0.000 0.000 1.191 59 M HN -0.118 8.191 8.290 0.032 0.000 0.535 60 K N 0.000 120.409 120.400 0.015 0.000 2.780 60 K HA 0.000 4.328 4.320 0.014 0.000 0.191 60 K CA 0.000 56.294 56.287 0.012 0.000 0.838 60 K CB 0.000 32.508 32.500 0.014 0.000 1.064 60 K HN 0.000 8.194 8.250 0.018 0.067 0.543