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 1cee_1_B DATA FIRST_RESID 1 DATA SEQUENCE KKKISKADIG APSGFKHVSH VGWDPQNGFD VNNLDPDLRS LFSRAGISEA DATA SEQUENCE QLTDAETSK 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 4.322 4.320 0.003 0.000 0.191 1 K C 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.289 56.287 0.003 0.000 0.838 1 K CB 0.000 32.502 32.500 0.003 0.000 1.064 2 K N 0.803 121.205 120.400 0.004 0.000 2.618 2 K HA 0.140 4.462 4.320 0.004 0.000 0.207 2 K C -1.202 175.400 176.600 0.004 0.000 1.058 2 K CA -0.227 56.063 56.287 0.004 0.000 1.086 2 K CB 0.608 33.111 32.500 0.004 0.000 0.827 2 K HN 0.079 8.331 8.250 0.003 0.000 0.481 3 K N 1.414 121.816 120.400 0.004 0.000 2.378 3 K HA -0.071 4.252 4.320 0.004 0.000 0.288 3 K C -0.331 176.271 176.600 0.004 0.000 1.057 3 K CA -0.492 55.797 56.287 0.004 0.000 0.971 3 K CB -0.047 32.455 32.500 0.004 0.000 0.975 3 K HN -0.426 7.754 8.250 0.004 0.072 0.475 4 I N 3.560 124.133 120.570 0.005 0.000 2.532 4 I HA 0.088 4.401 4.170 0.005 -0.140 0.292 4 I C 0.153 176.273 176.117 0.005 0.000 1.014 4 I CA -2.689 58.614 61.300 0.005 0.000 1.340 4 I CB -0.008 37.996 38.000 0.006 0.000 1.422 4 I HN 0.088 8.302 8.210 0.005 0.000 0.528 5 S N 2.970 118.673 115.700 0.005 0.000 2.568 5 S HA 0.312 4.784 4.470 0.004 0.000 0.293 5 S C 0.985 175.587 174.600 0.004 0.000 1.089 5 S CA -1.538 56.665 58.200 0.004 0.000 0.945 5 S CB 3.218 66.420 63.200 0.003 0.000 1.077 5 S HN 0.151 8.650 8.310 0.005 -0.186 0.485 6 K N 3.733 124.135 120.400 0.004 0.000 2.228 6 K HA -0.309 4.014 4.320 0.004 0.000 0.205 6 K C 0.035 176.637 176.600 0.003 0.000 1.045 6 K CA 3.050 59.339 56.287 0.003 0.000 0.931 6 K CB -0.585 31.916 32.500 0.003 0.000 0.727 6 K HN 0.676 8.928 8.250 0.003 0.000 0.458 7 A N -5.479 117.343 122.820 0.003 0.000 2.275 7 A HA -0.029 4.292 4.320 0.002 0.000 0.212 7 A C 0.100 177.686 177.584 0.003 0.000 1.201 7 A CA 0.713 52.751 52.037 0.002 0.000 0.843 7 A CB -0.260 18.741 19.000 0.002 0.000 0.873 7 A HN -0.409 7.704 8.150 0.003 0.039 0.492 8 D N -0.776 119.626 120.400 0.004 0.000 2.165 8 D HA -0.034 4.608 4.640 0.004 0.000 0.213 8 D C 0.978 177.281 176.300 0.005 0.000 0.983 8 D CA 1.700 55.703 54.000 0.004 0.000 0.881 8 D CB 0.612 41.415 40.800 0.005 0.000 1.028 8 D HN 0.087 8.246 8.370 0.004 0.213 0.457 9 I N 1.740 122.313 120.570 0.006 0.000 2.996 9 I HA -0.310 3.865 4.170 0.008 0.000 0.285 9 I C 0.661 176.782 176.117 0.006 0.000 1.173 9 I CA 1.072 62.376 61.300 0.007 0.000 1.396 9 I CB -1.341 36.664 38.000 0.009 0.000 1.470 9 I HN -0.674 7.540 8.210 0.006 0.000 0.586 10 G N 6.810 115.614 108.800 0.006 0.000 2.479 10 G HA2 -0.090 3.872 3.960 0.003 0.000 0.275 10 G HA3 -0.090 3.873 3.960 0.005 0.000 0.275 10 G C -1.085 173.818 174.900 0.004 0.000 1.421 10 G CA -0.835 44.267 45.100 0.005 0.000 1.059 10 G HN -0.281 8.013 8.290 0.007 0.000 0.535 11 A N -0.366 122.456 122.820 0.003 0.000 2.409 11 A HA 0.144 4.463 4.320 -0.001 0.000 0.262 11 A C -1.215 176.371 177.584 0.004 0.000 1.113 11 A CA -1.469 50.569 52.037 0.000 0.000 0.790 11 A CB -0.565 18.433 19.000 -0.003 0.000 1.046 11 A HN 0.010 8.161 8.150 0.002 0.000 0.496 12 P HA -0.030 4.403 4.420 0.021 0.000 0.270 12 P C -1.834 175.474 177.300 0.014 0.000 1.216 12 P CA -0.045 63.063 63.100 0.013 0.000 0.788 12 P CB 0.473 32.178 31.700 0.009 0.000 0.883 13 S N -2.704 113.014 115.700 0.030 0.000 2.923 13 S HA 0.322 4.810 4.470 0.029 0.000 0.142 13 S C -0.460 174.169 174.600 0.048 0.000 0.692 13 S CA -0.164 58.055 58.200 0.032 0.000 0.848 13 S CB 0.254 63.465 63.200 0.018 0.000 1.562 13 S HN 0.512 8.847 8.310 0.042 0.000 0.535 14 G N 1.433 110.282 108.800 0.081 0.000 4.154 14 G HA2 -0.157 3.844 3.960 0.069 0.000 0.228 14 G HA3 -0.157 3.839 3.960 0.060 0.000 0.228 14 G C -1.713 173.267 174.900 0.133 0.000 2.157 14 G CA -0.085 45.066 45.100 0.083 0.000 1.088 14 G HN -0.107 8.245 8.290 0.103 0.000 0.506 15 F N 1.999 121.936 119.950 -0.021 0.000 2.514 15 F HA -0.190 4.322 4.527 -0.024 0.000 0.399 15 F C -0.679 175.109 175.800 -0.021 0.000 1.011 15 F CA -0.580 57.401 58.000 -0.032 0.000 1.109 15 F CB 0.710 39.672 39.000 -0.064 0.000 0.980 15 F HN -0.506 7.949 8.300 0.259 0.000 0.538 16 K N 9.627 129.852 120.400 -0.291 0.000 2.464 16 K HA 0.149 4.336 4.320 -0.221 0.000 0.252 16 K C -1.249 175.135 176.600 -0.360 0.000 1.000 16 K CA -1.427 54.700 56.287 -0.265 0.000 0.951 16 K CB -0.174 32.265 32.500 -0.102 0.000 1.183 16 K HN 0.064 8.212 8.250 -0.170 0.000 0.445 17 H N 8.473 127.216 119.070 -0.544 0.000 3.432 17 H HA -0.174 4.078 4.556 -0.508 0.000 0.252 17 H C -0.143 175.056 175.328 -0.216 0.000 1.397 17 H CA -0.009 55.781 56.048 -0.429 0.000 1.549 17 H CB -0.331 29.214 29.762 -0.361 0.000 1.699 17 H HN 0.552 8.624 8.280 -0.345 0.000 0.523 18 V N 4.084 123.957 119.914 -0.068 0.000 2.626 18 V HA -0.259 3.818 4.120 -0.071 0.000 0.252 18 V C -1.143 174.886 176.094 -0.107 0.000 1.067 18 V CA 1.578 63.833 62.300 -0.075 0.000 1.081 18 V CB 0.534 32.326 31.823 -0.052 0.000 0.686 18 V HN -0.198 7.938 8.190 -0.062 0.016 0.468 19 S N -4.185 111.428 115.700 -0.145 0.000 2.542 19 S HA 0.034 4.658 4.470 -0.175 -0.259 0.276 19 S C -2.139 172.330 174.600 -0.218 0.000 1.148 19 S CA -0.664 57.430 58.200 -0.176 0.000 0.886 19 S CB 1.099 64.202 63.200 -0.161 0.000 1.109 19 S HN -0.714 7.499 8.310 -0.121 0.024 0.458 20 H N 5.576 124.440 119.070 -0.344 0.000 2.727 20 H HA 0.167 4.556 4.556 -0.277 0.000 0.330 20 H C -2.321 172.954 175.328 -0.089 0.000 0.986 20 H CA -0.562 55.301 56.048 -0.308 0.000 1.251 20 H CB 1.782 31.274 29.762 -0.450 0.000 1.493 20 H HN 0.053 8.255 8.280 -0.129 0.000 0.515 21 V N 7.465 127.224 119.914 -0.258 0.000 2.350 21 V HA 0.166 4.257 4.120 -0.048 0.000 0.285 21 V C -0.917 175.043 176.094 -0.223 0.000 1.014 21 V CA -1.276 60.961 62.300 -0.106 0.000 0.831 21 V CB 1.214 33.143 31.823 0.176 0.000 1.000 21 V HN 0.272 8.364 8.190 -0.164 0.000 0.433 22 G N 7.165 115.824 108.800 -0.235 0.000 2.716 22 G HA2 0.227 4.090 3.960 -0.160 0.000 0.333 22 G HA3 0.227 4.064 3.960 -0.205 0.000 0.333 22 G C -1.475 173.371 174.900 -0.089 0.000 1.168 22 G CA -1.012 43.979 45.100 -0.181 0.000 1.064 22 G HN 0.000 8.192 8.290 -0.164 0.000 0.479 23 W N 5.220 126.316 121.300 -0.341 0.000 2.112 23 W HA -0.174 4.186 4.660 -0.627 -0.077 0.349 23 W C -1.952 174.427 176.519 -0.233 0.000 1.289 23 W CA 0.285 57.345 57.345 -0.474 0.000 1.256 23 W CB 0.885 29.983 29.460 -0.603 0.000 1.148 23 W HN -0.041 8.146 8.180 0.011 0.000 0.590 24 D N 4.102 123.756 120.400 -1.243 0.000 2.804 24 D HA 0.017 4.083 4.640 -0.958 0.000 0.209 24 D C -1.546 174.004 176.300 -1.249 0.000 1.314 24 D CA -1.245 52.129 54.000 -1.043 0.000 0.894 24 D CB 2.556 43.081 40.800 -0.458 0.000 1.615 24 D HN -0.081 7.338 8.370 -1.674 -0.053 0.571 25 P HA -0.060 4.016 4.420 -0.575 0.000 0.234 25 P C -0.345 176.771 177.300 -0.308 0.000 1.167 25 P CA 1.410 64.111 63.100 -0.665 0.000 0.763 25 P CB 0.510 31.941 31.700 -0.448 0.000 0.835 26 Q N -2.844 116.778 119.800 -0.297 0.000 2.391 26 Q HA 0.070 4.341 4.340 -0.116 0.000 0.243 26 Q C 0.607 176.533 176.000 -0.123 0.000 0.874 26 Q CA 0.676 56.383 55.803 -0.160 0.000 0.950 26 Q CB 0.861 29.519 28.738 -0.134 0.000 1.103 26 Q HN -0.058 7.899 8.270 -0.391 0.078 0.544 27 N N -2.848 115.756 118.700 -0.162 0.000 2.460 27 N HA 0.008 4.717 4.740 -0.051 0.000 0.193 27 N C -1.067 174.419 175.510 -0.040 0.000 1.080 27 N CA 0.492 53.491 53.050 -0.086 0.000 0.869 27 N CB 2.405 40.843 38.487 -0.081 0.000 1.201 27 N HN -0.271 7.861 8.380 -0.256 0.095 0.457 28 G N 0.959 109.695 108.800 -0.107 0.000 2.905 28 G HA2 -0.347 3.708 3.960 0.057 0.000 0.245 28 G HA3 -0.347 3.719 3.960 0.177 0.000 0.245 28 G C -1.116 173.965 174.900 0.303 0.000 1.004 28 G CA 0.029 45.187 45.100 0.098 0.000 1.089 28 G HN -0.061 7.934 8.290 -0.287 0.123 0.456 29 F N -1.741 118.283 119.950 0.122 0.000 2.089 29 F HA -0.420 4.331 4.527 0.226 -0.089 0.456 29 F C -0.710 175.123 175.800 0.055 0.000 1.218 29 F CA 1.576 59.674 58.000 0.163 0.000 1.470 29 F CB 0.070 39.186 39.000 0.193 0.000 2.344 29 F HN -0.299 8.045 8.300 -0.055 -0.077 0.727 30 D N 1.415 121.912 120.400 0.162 0.000 2.788 30 D HA 0.153 4.849 4.640 0.094 0.000 0.289 30 D C -1.433 174.911 176.300 0.072 0.000 1.340 30 D CA -1.235 52.814 54.000 0.082 0.000 0.831 30 D CB 0.814 41.621 40.800 0.011 0.000 1.103 30 D HN 0.059 8.386 8.370 0.121 0.116 0.476 31 V N -1.032 118.965 119.914 0.138 0.000 2.529 31 V HA -0.185 4.142 4.120 0.016 -0.197 0.292 31 V C 0.666 176.787 176.094 0.045 0.000 1.028 31 V CA 0.340 62.688 62.300 0.079 0.000 1.074 31 V CB -1.010 30.886 31.823 0.122 0.000 0.958 31 V HN -0.294 7.981 8.190 0.247 0.063 0.481 32 N N 6.520 125.235 118.700 0.025 0.000 2.305 32 N HA 0.130 4.881 4.740 0.018 0.000 0.248 32 N C -0.571 174.938 175.510 -0.002 0.000 1.290 32 N CA -0.429 52.634 53.050 0.022 0.000 0.873 32 N CB 1.134 39.645 38.487 0.041 0.000 1.261 32 N HN 0.173 8.565 8.380 0.021 0.000 0.504 33 N N -1.341 117.341 118.700 -0.030 0.000 2.425 33 N HA -0.076 4.634 4.740 -0.050 0.000 0.237 33 N C -1.700 173.749 175.510 -0.102 0.000 1.406 33 N CA 1.014 54.029 53.050 -0.060 0.000 1.198 33 N CB 0.677 39.125 38.487 -0.065 0.000 1.331 33 N HN -0.148 8.211 8.380 -0.035 0.000 0.550 34 L N -0.599 120.550 121.223 -0.124 0.000 2.473 34 L HA -0.127 4.066 4.340 -0.246 0.000 0.265 34 L C -0.132 176.632 176.870 -0.177 0.000 1.243 34 L CA 0.708 55.420 54.840 -0.213 0.000 0.822 34 L CB 1.402 43.283 42.059 -0.296 0.000 1.101 34 L HN -0.406 7.768 8.230 -0.094 0.000 0.507 35 D N 0.103 120.376 120.400 -0.212 0.000 2.357 35 D HA 0.059 4.634 4.640 -0.108 0.000 0.242 35 D C -0.541 175.697 176.300 -0.104 0.000 1.153 35 D CA -0.061 53.857 54.000 -0.137 0.000 0.918 35 D CB 0.662 41.386 40.800 -0.127 0.000 1.181 35 D HN 0.120 8.307 8.370 -0.304 0.000 0.435 36 P HA -0.186 4.208 4.420 -0.043 0.000 0.214 36 P C 0.702 177.982 177.300 -0.034 0.000 1.162 36 P CA 2.383 65.457 63.100 -0.044 0.000 0.879 36 P CB 0.332 32.013 31.700 -0.033 0.000 0.786 37 D N -1.984 118.399 120.400 -0.029 0.000 2.144 37 D HA -0.160 4.476 4.640 -0.007 0.000 0.200 37 D C 2.397 178.695 176.300 -0.005 0.000 0.978 37 D CA 2.728 56.721 54.000 -0.012 0.000 0.833 37 D CB -0.066 40.730 40.800 -0.007 0.000 0.961 37 D HN 0.270 8.621 8.370 -0.033 0.000 0.470 38 L N -1.324 119.880 121.223 -0.031 0.000 2.217 38 L HA -0.289 4.086 4.340 0.058 0.000 0.211 38 L C 1.982 178.842 176.870 -0.017 0.000 1.107 38 L CA 2.078 56.903 54.840 -0.025 0.000 0.783 38 L CB -0.324 41.641 42.059 -0.157 0.000 0.919 38 L HN -0.294 7.904 8.230 -0.054 0.000 0.442 39 R N -0.962 119.505 120.500 -0.055 0.000 2.105 39 R HA -0.370 3.942 4.340 -0.047 0.000 0.239 39 R C 2.676 178.996 176.300 0.032 0.000 1.135 39 R CA 3.820 59.904 56.100 -0.027 0.000 0.967 39 R CB -0.402 29.875 30.300 -0.038 0.000 0.861 39 R HN 0.237 8.238 8.270 -0.068 0.228 0.442 40 S N -0.826 114.891 115.700 0.029 0.000 2.425 40 S HA -0.141 4.344 4.470 0.025 0.000 0.225 40 S C 1.681 176.313 174.600 0.052 0.000 1.024 40 S CA 3.180 61.399 58.200 0.032 0.000 0.951 40 S CB 0.150 63.360 63.200 0.017 0.000 0.796 40 S HN -0.648 7.653 8.310 0.016 0.018 0.498 41 L N 0.725 122.000 121.223 0.085 0.000 2.209 41 L HA -0.221 4.151 4.340 0.054 0.000 0.207 41 L C 2.021 178.976 176.870 0.142 0.000 1.094 41 L CA 2.599 57.500 54.840 0.101 0.000 0.790 41 L CB -0.040 42.090 42.059 0.118 0.000 0.932 41 L HN -0.768 7.414 8.230 0.082 0.097 0.447 42 F N -0.166 119.752 119.950 -0.054 0.000 2.060 42 F HA -0.388 4.088 4.527 -0.084 0.000 0.295 42 F C 2.160 177.892 175.800 -0.113 0.000 1.120 42 F CA 3.847 61.795 58.000 -0.086 0.000 1.205 42 F CB -0.296 38.651 39.000 -0.089 0.000 0.986 42 F HN 0.834 9.217 8.300 0.334 0.118 0.470 43 S N -1.971 113.785 115.700 0.092 0.000 2.440 43 S HA -0.372 4.216 4.470 -0.044 -0.145 0.238 43 S C 1.732 176.313 174.600 -0.032 0.000 1.010 43 S CA 2.385 60.584 58.200 -0.002 0.000 0.972 43 S CB -0.307 62.900 63.200 0.012 0.000 0.774 43 S HN -0.538 7.864 8.310 0.152 0.000 0.501 44 R N -1.539 118.951 120.500 -0.017 0.000 2.223 44 R HA -0.102 4.220 4.340 -0.030 0.000 0.198 44 R C 0.233 176.497 176.300 -0.058 0.000 0.984 44 R CA 1.272 57.355 56.100 -0.029 0.000 1.018 44 R CB 0.238 30.534 30.300 -0.008 0.000 0.945 44 R HN -0.642 7.483 8.270 0.015 0.154 0.479 45 A N -1.668 121.095 122.820 -0.096 0.000 2.901 45 A HA 0.108 4.369 4.320 -0.099 0.000 0.212 45 A C 1.396 178.870 177.584 -0.182 0.000 2.026 45 A CA 1.333 53.285 52.037 -0.141 0.000 0.806 45 A CB -0.030 18.859 19.000 -0.185 0.000 1.353 45 A HN -0.345 7.542 8.150 -0.089 0.210 0.496 46 G N -3.571 105.054 108.800 -0.293 0.000 2.744 46 G HA2 0.153 4.005 3.960 -0.180 0.000 0.211 46 G HA3 0.153 3.935 3.960 -0.297 0.000 0.211 46 G C 0.777 175.491 174.900 -0.309 0.000 1.146 46 G CA 0.453 45.391 45.100 -0.270 0.000 0.787 46 G HN 0.083 8.126 8.290 -0.412 0.000 0.534 47 I N -1.246 119.102 120.570 -0.371 0.000 3.862 47 I HA 0.215 4.160 4.170 -0.376 0.000 0.328 47 I C -0.448 175.570 176.117 -0.165 0.000 1.474 47 I CA -2.681 58.417 61.300 -0.336 0.000 1.215 47 I CB -2.217 35.565 38.000 -0.363 0.000 1.183 47 I HN -0.264 7.678 8.210 -0.391 0.033 0.413 48 S N 0.402 116.025 115.700 -0.128 0.000 2.597 48 S HA 0.002 4.549 4.470 -0.061 -0.115 0.224 48 S C 0.665 175.233 174.600 -0.053 0.000 0.955 48 S CA -0.205 57.950 58.200 -0.074 0.000 0.933 48 S CB -0.416 62.745 63.200 -0.065 0.000 0.788 48 S HN -0.123 7.991 8.310 -0.147 0.107 0.488 49 E N 0.811 120.978 120.200 -0.055 0.000 2.418 49 E HA -0.106 4.231 4.350 -0.022 0.000 0.197 49 E C -1.213 175.378 176.600 -0.015 0.000 1.026 49 E CA 0.839 57.224 56.400 -0.026 0.000 0.862 49 E CB 0.448 30.141 29.700 -0.012 0.000 0.799 49 E HN 0.217 8.441 8.360 -0.081 0.088 0.518 50 A N -2.535 120.272 122.820 -0.022 0.000 2.599 50 A HA 0.043 4.357 4.320 -0.009 0.000 0.306 50 A C -2.027 175.550 177.584 -0.013 0.000 1.014 50 A CA -0.466 51.565 52.037 -0.011 0.000 0.784 50 A CB 1.113 20.113 19.000 0.000 0.000 1.229 50 A HN -0.685 7.383 8.150 -0.036 0.061 0.398 51 Q N 0.710 120.506 119.800 -0.008 0.000 2.624 51 Q HA -0.193 4.142 4.340 -0.008 0.000 0.256 51 Q C 0.769 176.768 176.000 -0.000 0.000 1.119 51 Q CA -0.140 55.660 55.803 -0.005 0.000 0.995 51 Q CB 0.757 29.493 28.738 -0.002 0.000 1.318 51 Q HN -0.038 8.229 8.270 -0.006 0.000 0.534 52 L N 0.605 121.829 121.223 0.002 0.000 2.315 52 L HA 0.048 4.395 4.340 0.012 0.000 0.283 52 L C 0.502 177.378 176.870 0.009 0.000 1.089 52 L CA 1.009 55.854 54.840 0.008 0.000 0.833 52 L CB -0.715 41.349 42.059 0.009 0.000 1.170 52 L HN 0.310 8.540 8.230 0.001 0.000 0.442 53 T N 2.095 116.657 114.554 0.013 0.000 3.144 53 T HA 0.107 4.462 4.350 0.009 0.000 0.290 53 T C -0.946 173.763 174.700 0.014 0.000 0.966 53 T CA -0.458 61.649 62.100 0.011 0.000 0.907 53 T CB 0.725 69.599 68.868 0.010 0.000 1.152 53 T HN 0.445 8.695 8.240 0.017 0.000 0.532 54 D N 3.504 123.916 120.400 0.019 0.000 2.503 54 D HA -0.258 4.395 4.640 0.022 0.000 0.280 54 D C -0.327 175.982 176.300 0.016 0.000 1.405 54 D CA 1.072 55.085 54.000 0.022 0.000 1.049 54 D CB 0.076 40.894 40.800 0.030 0.000 1.127 54 D HN -0.389 7.994 8.370 0.021 0.000 0.551 55 A N 4.062 126.890 122.820 0.013 0.000 2.431 55 A HA -0.306 4.020 4.320 0.009 0.000 0.685 55 A C -1.371 176.218 177.584 0.008 0.000 0.140 55 A CA 0.246 52.289 52.037 0.010 0.000 0.038 55 A CB 0.132 19.138 19.000 0.011 0.000 3.966 55 A HN -0.242 7.916 8.150 0.013 0.000 0.547 56 E N 1.199 121.403 120.200 0.007 0.000 2.404 56 E HA -0.048 4.305 4.350 0.005 0.000 0.261 56 E C 0.175 176.778 176.600 0.004 0.000 1.074 56 E CA 0.309 56.712 56.400 0.005 0.000 0.917 56 E CB 0.770 30.472 29.700 0.004 0.000 0.965 56 E HN 0.057 8.421 8.360 0.006 0.000 0.433 57 T N 0.161 114.717 114.554 0.003 0.000 2.888 57 T HA -0.067 4.285 4.350 0.003 0.000 0.301 57 T C 0.307 175.009 174.700 0.002 0.000 1.001 57 T CA 0.503 62.604 62.100 0.002 0.000 1.147 57 T CB 0.531 69.399 68.868 0.001 0.000 0.931 57 T HN -0.011 8.231 8.240 0.003 0.000 0.541 58 S N 3.123 118.825 115.700 0.002 0.000 2.455 58 S HA -0.009 4.462 4.470 0.002 0.000 0.278 58 S C -0.215 174.386 174.600 0.001 0.000 1.216 58 S CA -0.309 57.892 58.200 0.002 0.000 1.055 58 S CB 0.402 63.604 63.200 0.002 0.000 0.939 58 S HN 0.086 8.397 8.310 0.002 0.000 0.494 59 K N 0.000 120.401 120.400 0.001 0.000 0.000 59 K HA 0.000 4.320 4.320 0.001 0.000 0.000 59 K CA 0.000 56.288 56.287 0.001 0.000 0.000 59 K CB 0.000 32.501 32.500 0.001 0.000 0.000 59 K HN 0.000 8.251 8.250 0.001 0.000 0.000