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 1qly_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKKVVALYDY MPMNANDLQL RKGDEYFILE ESNLPWWRAR DKNGQEGYIP DATA SEQUENCE SNYVTEAE 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 L HA 0.000 4.357 4.340 0.028 0.000 0.249 1 L C 0.000 176.724 176.870 -0.244 0.000 1.165 1 L CA 0.000 54.842 54.840 0.004 0.000 0.813 1 L CB 0.000 42.081 42.059 0.037 0.000 0.961 2 K N 3.249 123.316 120.400 -0.556 0.000 2.292 2 K HA -0.021 4.130 4.320 -0.282 0.000 0.290 2 K C -1.201 174.856 176.600 -0.905 0.000 1.083 2 K CA 0.843 56.780 56.287 -0.583 0.000 0.918 2 K CB -0.278 31.961 32.500 -0.436 0.000 1.089 2 K HN 0.014 7.941 8.250 -0.538 0.000 0.473 3 K N 4.585 124.757 120.400 -0.380 0.000 3.146 3 K HA 0.334 4.726 4.320 -0.208 -0.197 0.168 3 K C -1.653 174.948 176.600 0.003 0.000 1.075 3 K CA -0.982 55.199 56.287 -0.177 0.000 0.843 3 K CB 1.558 34.030 32.500 -0.047 0.000 1.002 3 K HN 0.211 8.330 8.250 -0.218 0.000 0.597 4 V N 3.140 123.078 119.914 0.040 0.000 2.434 4 V HA -0.172 4.134 4.120 0.010 -0.180 0.281 4 V C -0.752 175.428 176.094 0.143 0.000 1.005 4 V CA -0.114 62.216 62.300 0.049 0.000 1.089 4 V CB 0.300 32.125 31.823 0.003 0.000 0.978 4 V HN -0.129 8.074 8.190 0.023 0.000 0.474 5 V N 10.152 130.129 119.914 0.106 0.000 2.465 5 V HA 0.118 4.493 4.120 0.425 0.000 0.279 5 V C -1.368 174.771 176.094 0.075 0.000 1.045 5 V CA -2.505 59.913 62.300 0.196 0.000 0.938 5 V CB 1.761 33.646 31.823 0.104 0.000 0.986 5 V HN 0.213 8.307 8.190 0.043 0.121 0.467 6 A N 8.529 131.442 122.820 0.155 0.000 2.454 6 A HA -0.226 3.916 4.320 -0.296 0.000 0.256 6 A C -1.448 176.067 177.584 -0.115 0.000 1.132 6 A CA 1.471 53.458 52.037 -0.084 0.000 0.810 6 A CB 0.513 19.587 19.000 0.123 0.000 1.083 6 A HN -0.179 8.349 8.150 0.631 0.000 0.516 7 L N -4.119 116.965 121.223 -0.231 0.000 2.186 7 L HA 0.194 4.262 4.340 -0.454 0.000 0.182 7 L C -1.387 175.025 176.870 -0.763 0.000 1.190 7 L CA 1.347 55.840 54.840 -0.577 0.000 1.051 7 L CB 1.558 43.151 42.059 -0.775 0.000 2.162 7 L HN -0.071 8.053 8.230 -0.178 0.000 0.494 8 Y N -2.903 117.376 120.300 -0.036 0.000 2.409 8 Y HA 0.122 4.665 4.550 -0.012 0.000 0.343 8 Y C -0.494 175.414 175.900 0.014 0.000 0.973 8 Y CA -2.043 56.032 58.100 -0.042 0.000 1.064 8 Y CB 1.531 39.907 38.460 -0.139 0.000 1.207 8 Y HN -0.545 7.602 8.280 -0.221 0.000 0.452 9 D N 2.939 123.443 120.400 0.175 0.000 2.662 9 D HA -0.302 4.602 4.640 0.137 -0.182 0.233 9 D C -1.417 175.017 176.300 0.224 0.000 1.129 9 D CA 1.284 55.374 54.000 0.150 0.000 0.851 9 D CB 0.057 40.916 40.800 0.097 0.000 1.152 9 D HN 0.139 8.608 8.370 0.165 0.000 0.507 10 Y N 6.784 127.098 120.300 0.024 0.000 2.327 10 Y HA 0.146 4.696 4.550 -0.000 0.000 0.325 10 Y C -1.363 174.548 175.900 0.019 0.000 0.999 10 Y CA -0.939 57.171 58.100 0.017 0.000 1.195 10 Y CB 2.594 41.077 38.460 0.038 0.000 1.132 10 Y HN -0.503 7.987 8.280 0.231 -0.072 0.455 11 M N 6.763 126.222 119.600 -0.236 0.000 2.202 11 M HA 0.184 4.627 4.480 -0.063 0.000 0.316 11 M C -2.003 174.172 176.300 -0.209 0.000 1.138 11 M CA -1.586 53.616 55.300 -0.163 0.000 1.151 11 M CB -0.028 32.473 32.600 -0.164 0.000 1.422 11 M HN 0.166 8.233 8.290 -0.372 0.000 0.471 12 P HA 0.063 nan 4.420 nan 0.000 0.281 12 P C -1.927 175.263 177.300 -0.184 0.000 1.252 12 P CA -0.102 62.913 63.100 -0.143 0.000 0.778 12 P CB 0.519 32.154 31.700 -0.109 0.000 0.895 13 M N -0.696 118.768 119.600 -0.227 0.000 2.687 13 M HA 0.257 4.640 4.480 -0.161 0.000 0.413 13 M C -0.887 175.286 176.300 -0.211 0.000 1.216 13 M CA 0.175 55.352 55.300 -0.206 0.000 0.871 13 M CB 1.384 33.853 32.600 -0.218 0.000 1.481 13 M HN -0.041 8.090 8.290 -0.264 0.000 0.521 14 N N 0.318 118.892 118.700 -0.210 0.000 2.804 14 N HA 0.064 4.722 4.740 -0.137 0.000 0.250 14 N C -0.288 175.166 175.510 -0.093 0.000 1.024 14 N CA 0.897 53.856 53.050 -0.151 0.000 0.995 14 N CB 0.883 39.275 38.487 -0.159 0.000 1.690 14 N HN 0.033 8.287 8.380 -0.209 0.000 0.515 15 A N -1.076 121.643 122.820 -0.168 0.000 1.461 15 A HA 0.184 4.423 4.320 -0.134 0.000 0.209 15 A C -1.212 176.175 177.584 -0.329 0.000 1.769 15 A CA 0.520 52.432 52.037 -0.209 0.000 1.456 15 A CB 0.347 19.254 19.000 -0.155 0.000 1.363 15 A HN 0.067 8.085 8.150 -0.220 0.000 0.395 16 N N -0.874 117.454 118.700 -0.620 0.000 2.307 16 N HA 0.107 4.680 4.740 -0.278 0.000 0.248 16 N C -2.175 173.104 175.510 -0.385 0.000 1.322 16 N CA -0.584 52.180 53.050 -0.476 0.000 0.861 16 N CB 1.130 39.319 38.487 -0.497 0.000 1.303 16 N HN -0.110 7.655 8.380 -1.025 0.000 0.498 17 D N -0.251 119.966 120.400 -0.304 0.000 2.648 17 D HA -0.300 4.574 4.640 0.119 -0.163 0.229 17 D C -0.375 175.941 176.300 0.027 0.000 1.119 17 D CA 2.080 56.059 54.000 -0.036 0.000 0.850 17 D CB 0.455 41.225 40.800 -0.049 0.000 1.169 17 D HN -0.362 7.803 8.370 -0.342 0.000 0.489 18 L N 4.068 125.373 121.223 0.136 0.000 2.385 18 L HA 0.011 4.423 4.340 0.120 0.000 0.281 18 L C -0.185 176.800 176.870 0.192 0.000 1.106 18 L CA -1.375 53.573 54.840 0.180 0.000 0.856 18 L CB -0.571 41.678 42.059 0.317 0.000 1.186 18 L HN 0.354 8.614 8.230 0.200 0.090 0.453 19 Q N 4.781 124.661 119.800 0.134 0.000 2.264 19 Q HA -0.146 4.538 4.340 0.109 -0.279 0.296 19 Q C -0.622 175.499 176.000 0.202 0.000 1.103 19 Q CA 0.304 56.183 55.803 0.126 0.000 0.967 19 Q CB -0.065 28.716 28.738 0.072 0.000 1.090 19 Q HN 0.086 8.411 8.270 0.092 0.000 0.379 20 L N 5.413 126.759 121.223 0.204 0.000 2.467 20 L HA 0.062 4.627 4.340 0.375 0.000 0.270 20 L C 0.985 177.981 176.870 0.210 0.000 1.205 20 L CA 0.634 55.610 54.840 0.226 0.000 0.828 20 L CB 0.145 42.268 42.059 0.106 0.000 1.101 20 L HN 0.098 8.355 8.230 0.207 0.096 0.479 21 R N 0.831 121.479 120.500 0.247 0.000 2.629 21 R HA 0.173 4.580 4.340 0.111 0.000 0.408 21 R C -1.200 175.166 176.300 0.109 0.000 1.057 21 R CA -1.534 54.652 56.100 0.143 0.000 1.119 21 R CB 1.201 31.569 30.300 0.114 0.000 1.403 21 R HN 0.313 8.817 8.270 0.390 0.000 0.576 22 K N -2.430 118.030 120.400 0.099 0.000 5.105 22 K HA -0.308 4.083 4.320 -0.019 -0.082 0.434 22 K C -0.788 175.834 176.600 0.036 0.000 0.960 22 K CA 0.988 57.286 56.287 0.019 0.000 1.082 22 K CB -1.712 30.769 32.500 -0.032 0.000 1.944 22 K HN 0.108 8.361 8.250 0.120 0.069 0.317 23 G N 1.670 110.508 108.800 0.063 0.000 3.532 23 G HA2 -0.253 3.726 3.960 0.031 0.000 0.196 23 G HA3 -0.253 3.722 3.960 0.024 0.000 0.196 23 G C -1.283 173.654 174.900 0.060 0.000 2.074 23 G CA -0.294 44.833 45.100 0.044 0.000 1.323 23 G HN -0.022 8.329 8.290 0.101 0.000 0.439 24 D N 4.926 125.352 120.400 0.044 0.000 2.488 24 D HA -0.078 4.537 4.640 -0.043 0.000 0.238 24 D C -0.846 175.429 176.300 -0.043 0.000 1.138 24 D CA 1.483 55.453 54.000 -0.050 0.000 0.873 24 D CB 0.609 41.316 40.800 -0.155 0.000 1.183 24 D HN 0.078 8.479 8.370 0.052 0.000 0.458 25 E N 1.223 121.392 120.200 -0.053 0.000 2.322 25 E HA -0.078 4.471 4.350 0.331 0.000 0.257 25 E C -1.032 175.523 176.600 -0.075 0.000 1.155 25 E CA 0.046 56.511 56.400 0.108 0.000 0.936 25 E CB 1.377 31.142 29.700 0.109 0.000 1.130 25 E HN 0.043 8.371 8.360 -0.055 0.000 0.465 26 Y N -4.901 115.453 120.300 0.090 0.000 2.477 26 Y HA 0.110 4.755 4.550 0.158 0.000 0.347 26 Y C -0.937 175.058 175.900 0.158 0.000 0.981 26 Y CA -1.407 56.774 58.100 0.135 0.000 1.033 26 Y CB 2.955 41.485 38.460 0.116 0.000 1.245 26 Y HN 0.127 8.575 8.280 0.472 0.115 0.455 27 F N 2.587 122.659 119.950 0.203 0.000 2.420 27 F HA 0.472 5.360 4.527 0.156 -0.267 0.342 27 F C -0.740 175.176 175.800 0.193 0.000 1.113 27 F CA -2.076 56.020 58.000 0.160 0.000 1.059 27 F CB 3.513 42.569 39.000 0.095 0.000 1.128 27 F HN -0.250 8.296 8.300 0.411 0.000 0.475 28 I N 6.510 127.141 120.570 0.102 0.000 2.293 28 I HA -0.021 4.330 4.170 0.301 0.000 0.299 28 I C -0.876 175.386 176.117 0.242 0.000 1.153 28 I CA -1.901 59.526 61.300 0.212 0.000 1.302 28 I CB -2.629 35.459 38.000 0.146 0.000 1.460 28 I HN -0.000 8.016 8.210 -0.323 0.000 0.552 29 L N 5.345 126.735 121.223 0.279 0.000 2.549 29 L HA -0.178 4.309 4.340 0.244 0.000 0.229 29 L C 0.125 177.066 176.870 0.118 0.000 1.158 29 L CA 0.570 55.538 54.840 0.213 0.000 0.842 29 L CB -0.854 41.318 42.059 0.188 0.000 0.952 29 L HN -0.093 8.316 8.230 0.298 0.000 0.452 30 E N -6.072 114.177 120.200 0.081 0.000 2.389 30 E HA 0.056 4.363 4.350 -0.071 0.000 0.281 30 E C -2.068 174.442 176.600 -0.151 0.000 1.111 30 E CA -0.242 56.140 56.400 -0.029 0.000 0.869 30 E CB 2.972 32.681 29.700 0.014 0.000 1.259 30 E HN -0.756 7.598 8.360 0.127 0.082 0.434 31 E N -0.000 119.971 120.200 -0.382 0.000 2.469 31 E HA 0.343 4.089 4.350 -1.006 0.000 0.237 31 E C -1.095 175.185 176.600 -0.534 0.000 0.840 31 E CA -1.648 54.181 56.400 -0.952 0.000 0.894 31 E CB 2.467 31.193 29.700 -1.623 0.000 1.681 31 E HN 0.344 8.523 8.360 -0.302 0.000 0.401 32 S N -2.938 112.448 115.700 -0.524 0.000 2.680 32 S HA 0.146 4.542 4.470 -0.123 0.000 0.276 32 S C -1.217 173.418 174.600 0.057 0.000 1.189 32 S CA -0.580 57.565 58.200 -0.092 0.000 0.909 32 S CB 1.536 64.766 63.200 0.050 0.000 1.227 32 S HN 0.114 7.832 8.310 -0.987 0.000 0.501 33 N N 0.524 119.269 118.700 0.074 0.000 2.383 33 N HA -0.004 4.784 4.740 0.080 0.000 0.192 33 N C -1.005 174.567 175.510 0.102 0.000 1.141 33 N CA 1.140 54.238 53.050 0.080 0.000 0.851 33 N CB -0.201 38.307 38.487 0.035 0.000 0.976 33 N HN 0.161 8.571 8.380 0.051 0.000 0.465 34 L N -1.207 120.114 121.223 0.163 0.000 2.299 34 L HA 0.632 4.949 4.340 -0.039 0.000 0.268 34 L C -1.388 175.442 176.870 -0.066 0.000 1.012 34 L CA -3.715 51.149 54.840 0.040 0.000 0.816 34 L CB -0.567 41.556 42.059 0.105 0.000 1.355 34 L HN -0.648 7.635 8.230 0.239 0.090 0.457 35 P HA -0.037 nan 4.420 nan 0.000 0.221 35 P C -0.950 175.823 177.300 -0.878 0.000 1.155 35 P CA 1.306 63.932 63.100 -0.790 0.000 0.812 35 P CB 0.414 31.485 31.700 -1.047 0.000 0.801 36 W N -2.548 118.622 121.300 -0.217 0.000 2.316 36 W HA 0.027 4.720 4.660 -0.210 -0.159 0.311 36 W C -0.579 175.947 176.519 0.011 0.000 1.217 36 W CA -0.315 56.947 57.345 -0.139 0.000 1.199 36 W CB 0.315 29.789 29.460 0.023 0.000 1.202 36 W HN -0.616 7.285 8.180 -0.465 0.000 0.528 37 W N 0.728 122.121 121.300 0.155 0.000 3.365 37 W HA 0.409 5.064 4.660 -0.008 0.000 0.477 37 W C -1.170 175.405 176.519 0.093 0.000 1.356 37 W CA -2.586 54.792 57.345 0.055 0.000 1.038 37 W CB 2.447 31.931 29.460 0.041 0.000 2.489 37 W HN 0.497 8.770 8.180 0.245 0.053 0.680 38 R N 0.722 121.445 120.500 0.371 0.000 2.505 38 R HA 0.523 5.278 4.340 0.442 -0.150 0.284 38 R C -1.581 174.912 176.300 0.322 0.000 1.324 38 R CA -1.150 55.148 56.100 0.330 0.000 1.432 38 R CB 0.579 31.012 30.300 0.221 0.000 1.107 38 R HN 0.211 8.592 8.270 0.356 0.103 0.587 39 A N 1.778 124.815 122.820 0.362 0.000 2.346 39 A HA 0.802 5.486 4.320 0.326 -0.168 0.313 39 A C -2.354 175.424 177.584 0.323 0.000 1.140 39 A CA -2.148 50.099 52.037 0.350 0.000 0.826 39 A CB 4.218 23.453 19.000 0.393 0.000 1.332 39 A HN 0.079 8.467 8.150 0.397 0.000 0.457 40 R N 0.293 120.968 120.500 0.292 0.000 2.320 40 R HA 0.880 5.570 4.340 0.193 -0.235 0.319 40 R C -0.008 176.375 176.300 0.138 0.000 0.969 40 R CA -2.167 54.052 56.100 0.198 0.000 0.857 40 R CB 2.347 32.725 30.300 0.131 0.000 1.160 40 R HN -0.115 8.349 8.270 0.324 0.000 0.491 41 D N 7.302 127.760 120.400 0.096 0.000 2.300 41 D HA -0.181 3.918 4.640 -0.903 0.000 0.235 41 D C 0.654 176.772 176.300 -0.304 0.000 1.338 41 D CA 0.005 53.764 54.000 -0.401 0.000 0.903 41 D CB 0.608 41.204 40.800 -0.341 0.000 1.180 41 D HN -0.050 8.442 8.370 0.204 0.000 0.485 42 K N -0.792 119.349 120.400 -0.431 0.000 2.504 42 K HA -0.263 3.976 4.320 -0.135 0.000 0.195 42 K C 0.067 176.595 176.600 -0.121 0.000 1.036 42 K CA 2.066 58.232 56.287 -0.202 0.000 0.984 42 K CB -0.456 31.932 32.500 -0.187 0.000 0.788 42 K HN -0.090 7.710 8.250 -0.751 0.000 0.488 43 N N -2.792 115.838 118.700 -0.115 0.000 2.449 43 N HA -0.063 4.650 4.740 -0.045 0.000 0.191 43 N C 0.281 175.773 175.510 -0.030 0.000 1.161 43 N CA 0.045 53.064 53.050 -0.052 0.000 0.863 43 N CB 0.017 38.487 38.487 -0.027 0.000 0.980 43 N HN -0.225 8.264 8.380 -0.167 -0.210 0.458 44 G N -0.988 107.792 108.800 -0.033 0.000 2.272 44 G HA2 -0.513 3.439 3.960 -0.014 0.000 0.280 44 G HA3 -0.513 3.440 3.960 -0.012 0.000 0.280 44 G C -1.622 173.281 174.900 0.005 0.000 1.067 44 G CA 0.443 45.536 45.100 -0.013 0.000 0.902 44 G HN -0.522 7.637 8.290 -0.054 0.099 0.500 45 Q N -0.837 118.976 119.800 0.020 0.000 2.304 45 Q HA 0.237 4.594 4.340 0.028 0.000 0.270 45 Q C -1.532 174.512 176.000 0.074 0.000 1.035 45 Q CA -1.522 54.303 55.803 0.038 0.000 0.781 45 Q CB 3.497 32.256 28.738 0.036 0.000 1.261 45 Q HN -0.401 8.101 8.270 0.016 -0.223 0.444 46 E N 5.978 126.221 120.200 0.072 0.000 2.259 46 E HA 0.136 4.721 4.350 0.149 -0.145 0.281 46 E C -0.866 175.797 176.600 0.105 0.000 1.027 46 E CA -0.501 55.966 56.400 0.112 0.000 0.838 46 E CB 1.106 30.866 29.700 0.100 0.000 1.066 46 E HN 0.365 8.756 8.360 0.051 0.000 0.401 47 G N 2.122 111.023 108.800 0.169 0.000 2.554 47 G HA2 0.270 4.408 3.960 0.056 0.000 0.306 47 G HA3 0.270 4.180 3.960 -0.036 0.028 0.306 47 G C -2.748 172.368 174.900 0.360 0.000 1.320 47 G CA -0.115 45.050 45.100 0.108 0.000 0.800 47 G HN 0.686 9.115 8.290 0.233 0.000 0.481 48 Y N -2.123 118.255 120.300 0.129 0.000 2.336 48 Y HA 0.703 5.697 4.550 0.223 -0.310 0.335 48 Y C 0.199 176.216 175.900 0.195 0.000 1.046 48 Y CA -2.853 55.350 58.100 0.172 0.000 1.198 48 Y CB 0.348 38.869 38.460 0.102 0.000 1.182 48 Y HN -0.525 7.670 8.280 -0.048 0.056 0.502 49 I N 4.284 125.089 120.570 0.392 0.000 2.433 49 I HA 0.347 4.633 4.170 0.193 0.000 0.292 49 I C -1.974 174.243 176.117 0.165 0.000 1.001 49 I CA -4.043 57.383 61.300 0.210 0.000 1.119 49 I CB 3.263 41.315 38.000 0.087 0.000 1.289 49 I HN -0.057 8.458 8.210 0.415 -0.055 0.438 50 P HA 0.283 nan 4.420 nan 0.000 0.280 50 P C -1.204 175.888 177.300 -0.346 0.000 1.244 50 P CA -0.741 62.337 63.100 -0.037 0.000 0.784 50 P CB 0.450 32.194 31.700 0.073 0.000 0.913 51 S N 1.301 116.648 115.700 -0.588 0.000 2.514 51 S HA 0.052 4.242 4.470 -0.467 0.000 0.223 51 S C 0.285 174.593 174.600 -0.487 0.000 1.046 51 S CA 0.760 58.602 58.200 -0.597 0.000 0.914 51 S CB 1.134 63.753 63.200 -0.968 0.000 0.807 51 S HN -0.155 7.615 8.310 -0.733 0.100 0.497 52 N N -0.037 118.325 118.700 -0.563 0.000 2.182 52 N HA -0.230 4.178 4.740 -0.553 0.000 0.192 52 N C -0.416 174.649 175.510 -0.742 0.000 1.007 52 N CA 2.204 54.860 53.050 -0.657 0.000 0.873 52 N CB -0.272 37.745 38.487 -0.783 0.000 0.998 52 N HN 0.170 8.172 8.380 -0.631 0.000 0.436 53 Y N -2.712 117.441 120.300 -0.246 0.000 2.698 53 Y HA 0.016 4.554 4.550 -0.019 0.000 0.185 53 Y C -0.095 175.712 175.900 -0.155 0.000 1.078 53 Y CA 0.040 58.079 58.100 -0.101 0.000 1.571 53 Y CB 0.777 39.237 38.460 -0.000 0.000 1.086 53 Y HN -0.902 7.200 8.280 -0.242 0.033 0.487 54 V N -6.111 113.813 119.914 0.016 0.000 0.728 54 V HA -0.462 3.699 4.120 -0.158 -0.136 0.093 54 V C -0.430 175.604 176.094 -0.101 0.000 0.798 54 V CA 1.831 64.057 62.300 -0.123 0.000 3.073 54 V CB -0.522 31.183 31.823 -0.197 0.000 0.257 54 V HN -0.012 8.239 8.190 0.102 0.000 0.080 55 T N -1.479 113.021 114.554 -0.090 0.000 2.658 55 T HA 0.123 4.431 4.350 -0.070 0.000 0.305 55 T C -1.170 173.504 174.700 -0.042 0.000 1.551 55 T CA -1.079 60.984 62.100 -0.062 0.000 0.985 55 T CB 1.557 70.397 68.868 -0.047 0.000 1.731 55 T HN -0.063 8.052 8.240 -0.092 0.070 0.486 56 E N -0.334 119.850 120.200 -0.027 0.000 3.228 56 E HA -0.455 3.888 4.350 -0.012 0.000 0.299 56 E C -1.432 175.160 176.600 -0.014 0.000 1.446 56 E CA 1.743 58.134 56.400 -0.014 0.000 1.835 56 E CB -0.687 29.014 29.700 0.002 0.000 1.933 56 E HN 0.306 8.650 8.360 -0.027 0.000 0.511 57 A N 1.728 124.550 122.820 0.004 0.000 2.613 57 A HA -0.212 4.166 4.320 0.096 0.000 0.230 57 A C -1.295 176.301 177.584 0.020 0.000 1.051 57 A CA 1.403 53.488 52.037 0.080 0.000 0.754 57 A CB 0.397 19.480 19.000 0.138 0.000 0.979 57 A HN 0.162 8.260 8.150 -0.009 0.047 0.510 58 E N 0.000 120.245 120.200 0.076 0.000 2.725 58 E HA 0.000 3.852 4.350 -0.830 0.000 0.291 58 E CA 0.000 56.203 56.400 -0.328 0.000 0.976 58 E CB 0.000 29.555 29.700 -0.243 0.000 0.812 58 E HN 0.000 8.559 8.360 0.332 0.000 0.440