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 1zxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYYLVVNKQQ NAFYEVLNMP NLNEDQRNAF IQSLKDDPSQ SANVLAEAQK DATA SEQUENCE LNDVQAPKA 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 4.574 4.480 0.157 0.000 0.227 1 M C 0.000 176.511 176.300 0.351 0.000 1.140 1 M CA 0.000 55.427 55.300 0.211 0.000 0.988 1 M CB 0.000 32.721 32.600 0.202 0.000 1.302 2 Y N -1.241 119.098 120.300 0.063 0.000 2.921 2 Y HA 0.074 4.662 4.550 0.063 0.000 0.246 2 Y C -0.127 175.849 175.900 0.127 0.000 1.030 2 Y CA 0.674 58.825 58.100 0.085 0.000 1.338 2 Y CB 1.508 40.022 38.460 0.090 0.000 1.493 2 Y HN -0.732 7.746 8.280 0.330 0.000 0.452 3 Y N -1.359 119.048 120.300 0.178 0.000 2.696 3 Y HA 0.157 4.746 4.550 0.066 0.000 0.260 3 Y C -0.737 175.200 175.900 0.062 0.000 1.165 3 Y CA 0.256 58.412 58.100 0.092 0.000 1.189 3 Y CB 0.883 39.394 38.460 0.085 0.000 1.180 3 Y HN -0.244 8.277 8.280 0.402 0.000 0.538 4 L N -1.395 119.872 121.223 0.074 0.000 2.766 4 L HA 0.247 4.592 4.340 0.008 0.000 0.242 4 L C -2.169 174.685 176.870 -0.026 0.000 1.136 4 L CA 0.433 55.289 54.840 0.026 0.000 0.933 4 L CB 1.258 43.360 42.059 0.070 0.000 1.241 4 L HN -0.236 7.997 8.230 0.121 0.070 0.522 5 V N -6.335 113.553 119.914 -0.043 0.000 3.147 5 V HA 0.251 4.337 4.120 -0.056 0.000 0.299 5 V C -1.721 174.334 176.094 -0.064 0.000 1.302 5 V CA -2.279 59.996 62.300 -0.042 0.000 1.015 5 V CB 2.922 34.748 31.823 0.005 0.000 1.086 5 V HN -0.740 7.427 8.190 -0.039 0.000 0.437 6 V N 2.894 122.773 119.914 -0.059 0.000 2.914 6 V HA 0.051 4.144 4.120 -0.046 0.000 0.259 6 V C -1.573 174.497 176.094 -0.041 0.000 1.631 6 V CA 0.330 62.595 62.300 -0.059 0.000 0.886 6 V CB 0.939 32.706 31.823 -0.093 0.000 1.173 6 V HN 0.101 8.263 8.190 -0.048 0.000 0.476 7 N N 6.581 125.268 118.700 -0.021 0.000 5.071 7 N HA -0.220 4.518 4.740 -0.003 0.000 0.359 7 N C 0.379 175.889 175.510 -0.000 0.000 1.477 7 N CA 1.080 54.124 53.050 -0.010 0.000 2.762 7 N CB 0.478 38.954 38.487 -0.019 0.000 0.485 7 N HN 0.314 8.684 8.380 -0.018 0.000 0.771 8 K N 0.278 120.685 120.400 0.012 0.000 9.641 8 K HA -0.587 3.748 4.320 0.025 0.000 0.509 8 K C 0.827 177.453 176.600 0.043 0.000 0.371 8 K CA 2.720 59.020 56.287 0.021 0.000 1.955 8 K CB -1.321 31.181 32.500 0.004 0.000 0.718 8 K HN 0.312 8.569 8.250 0.012 0.000 1.078 9 Q N -1.355 118.467 119.800 0.037 0.000 2.118 9 Q HA -0.448 3.922 4.340 0.049 0.000 0.211 9 Q C 2.138 178.216 176.000 0.130 0.000 0.998 9 Q CA 3.556 59.397 55.803 0.063 0.000 0.872 9 Q CB -0.295 28.472 28.738 0.048 0.000 0.925 9 Q HN 0.315 8.519 8.270 0.016 0.076 0.414 10 Q N -2.092 117.778 119.800 0.117 0.000 2.050 10 Q HA -0.281 4.179 4.340 0.200 0.000 0.202 10 Q C 2.174 178.292 176.000 0.196 0.000 0.980 10 Q CA 3.309 59.203 55.803 0.151 0.000 0.840 10 Q CB -0.719 28.067 28.738 0.080 0.000 0.898 10 Q HN 0.363 8.675 8.270 0.076 0.003 0.424 11 N N -1.627 117.154 118.700 0.135 0.000 2.289 11 N HA -0.238 4.590 4.740 0.148 0.000 0.184 11 N C 1.840 177.455 175.510 0.175 0.000 1.016 11 N CA 2.387 55.518 53.050 0.135 0.000 0.872 11 N CB -0.503 38.026 38.487 0.070 0.000 0.973 11 N HN -0.100 8.274 8.380 0.095 0.062 0.433 12 A N -1.220 121.695 122.820 0.158 0.000 2.016 12 A HA -0.185 4.211 4.320 0.128 0.000 0.217 12 A C 0.896 178.594 177.584 0.191 0.000 1.162 12 A CA 2.527 54.649 52.037 0.141 0.000 0.662 12 A CB -0.686 18.361 19.000 0.079 0.000 0.812 12 A HN 0.525 8.629 8.150 0.137 0.129 0.450 13 F N 0.789 120.795 119.950 0.093 0.000 2.069 13 F HA -0.442 4.120 4.527 0.058 0.000 0.298 13 F C 1.197 177.030 175.800 0.056 0.000 1.113 13 F CA 3.789 61.828 58.000 0.063 0.000 1.214 13 F CB -0.021 39.000 39.000 0.035 0.000 0.978 13 F HN -0.634 7.738 8.300 0.352 0.139 0.474 14 Y N -2.815 117.694 120.300 0.348 0.000 2.256 14 Y HA -0.503 4.201 4.550 0.257 0.000 0.288 14 Y C 2.412 178.394 175.900 0.137 0.000 1.155 14 Y CA 4.271 62.499 58.100 0.213 0.000 1.203 14 Y CB -0.160 38.371 38.460 0.119 0.000 0.980 14 Y HN -0.601 8.011 8.280 0.553 0.000 0.530 15 E N -1.388 118.973 120.200 0.268 0.000 2.028 15 E HA -0.352 4.093 4.350 0.159 0.000 0.190 15 E C 1.860 178.528 176.600 0.114 0.000 0.984 15 E CA 2.865 59.365 56.400 0.166 0.000 0.800 15 E CB -0.066 29.717 29.700 0.137 0.000 0.758 15 E HN -0.804 7.615 8.360 0.284 0.112 0.448 16 V N -2.066 117.909 119.914 0.102 0.000 2.313 16 V HA -0.439 3.749 4.120 0.114 0.000 0.253 16 V C 2.311 178.386 176.094 -0.032 0.000 1.070 16 V CA 3.724 66.051 62.300 0.044 0.000 1.057 16 V CB -0.182 31.609 31.823 -0.053 0.000 0.653 16 V HN 0.351 8.490 8.190 0.121 0.124 0.450 17 L N -5.505 115.719 121.223 0.002 0.000 2.131 17 L HA -0.264 4.053 4.340 -0.039 0.000 0.206 17 L C 0.710 177.597 176.870 0.027 0.000 1.087 17 L CA 1.235 56.075 54.840 0.000 0.000 0.767 17 L CB 0.062 42.132 42.059 0.018 0.000 0.917 17 L HN -0.246 7.927 8.230 0.048 0.086 0.441 18 N N -2.093 116.656 118.700 0.081 0.000 2.209 18 N HA -0.476 4.381 4.740 0.129 -0.039 0.153 18 N C -0.976 174.579 175.510 0.075 0.000 0.326 18 N CA 2.634 55.737 53.050 0.087 0.000 1.500 18 N CB -0.547 37.968 38.487 0.047 0.000 1.300 18 N HN -0.092 8.133 8.380 0.114 0.224 0.409 19 M N -0.359 119.263 119.600 0.037 0.000 2.852 19 M HA 0.466 4.974 4.480 0.045 0.000 0.301 19 M C -1.665 174.642 176.300 0.012 0.000 1.229 19 M CA -2.400 52.917 55.300 0.029 0.000 0.832 19 M CB 1.085 33.696 32.600 0.020 0.000 1.726 19 M HN -0.516 7.785 8.290 0.019 0.000 0.497 20 P HA -0.062 4.358 4.420 0.001 0.000 0.221 20 P C -0.785 176.510 177.300 -0.009 0.000 1.150 20 P CA 1.431 64.532 63.100 0.002 0.000 0.800 20 P CB 0.352 32.056 31.700 0.006 0.000 0.787 21 N N -4.352 114.342 118.700 -0.010 0.000 2.182 21 N HA -0.308 4.422 4.740 -0.016 0.000 0.192 21 N C 0.141 175.633 175.510 -0.031 0.000 1.007 21 N CA 2.112 55.151 53.050 -0.018 0.000 0.873 21 N CB -0.233 38.243 38.487 -0.018 0.000 0.998 21 N HN 0.267 8.616 8.380 -0.004 0.029 0.436 22 L N -3.042 118.158 121.223 -0.039 0.000 2.777 22 L HA 0.143 4.446 4.340 -0.061 0.000 0.241 22 L C -1.615 175.224 176.870 -0.051 0.000 1.854 22 L CA -1.237 53.567 54.840 -0.060 0.000 2.070 22 L CB 2.271 44.275 42.059 -0.091 0.000 2.441 22 L HN -0.699 7.482 8.230 -0.031 0.031 0.587 23 N N -4.295 114.364 118.700 -0.068 0.000 3.148 23 N HA -0.273 4.429 4.740 -0.065 0.000 0.247 23 N C -1.641 173.841 175.510 -0.047 0.000 1.124 23 N CA 0.773 53.791 53.050 -0.053 0.000 0.685 23 N CB -0.590 37.880 38.487 -0.029 0.000 1.075 23 N HN 0.306 8.628 8.380 -0.096 0.000 0.565 24 E N -1.386 118.777 120.200 -0.062 0.000 3.353 24 E HA -0.064 4.264 4.350 -0.035 0.000 0.217 24 E C -0.158 176.409 176.600 -0.055 0.000 1.242 24 E CA 0.372 56.742 56.400 -0.049 0.000 1.162 24 E CB 0.968 30.641 29.700 -0.044 0.000 2.813 24 E HN -0.348 7.961 8.360 -0.085 0.000 0.550 25 D N 0.665 121.026 120.400 -0.065 0.000 2.290 25 D HA -0.112 4.504 4.640 -0.041 0.000 0.224 25 D C 2.365 178.612 176.300 -0.087 0.000 0.967 25 D CA 2.253 56.217 54.000 -0.059 0.000 0.893 25 D CB -0.129 40.642 40.800 -0.049 0.000 1.037 25 D HN 0.258 8.587 8.370 -0.070 0.000 0.477 26 Q N 0.165 119.872 119.800 -0.155 0.000 2.182 26 Q HA -0.369 3.808 4.340 -0.271 0.000 0.213 26 Q C 2.162 177.981 176.000 -0.302 0.000 1.000 26 Q CA 3.374 58.992 55.803 -0.307 0.000 0.889 26 Q CB -0.284 28.190 28.738 -0.440 0.000 0.932 26 Q HN 0.555 8.739 8.270 -0.144 0.000 0.415 27 R N -2.827 117.557 120.500 -0.194 0.000 2.200 27 R HA -0.089 4.227 4.340 -0.040 0.000 0.208 27 R C 2.208 178.482 176.300 -0.044 0.000 1.033 27 R CA 1.883 57.917 56.100 -0.110 0.000 1.000 27 R CB -0.814 29.392 30.300 -0.158 0.000 0.906 27 R HN 0.342 8.487 8.270 -0.177 0.018 0.462 28 N N 0.877 119.556 118.700 -0.035 0.000 2.094 28 N HA -0.311 4.417 4.740 -0.021 0.000 0.191 28 N C 1.582 177.106 175.510 0.024 0.000 1.023 28 N CA 3.478 56.522 53.050 -0.010 0.000 0.857 28 N CB -0.028 38.455 38.487 -0.007 0.000 1.013 28 N HN 0.254 8.442 8.380 -0.055 0.159 0.426 29 A N -1.241 121.627 122.820 0.080 0.000 1.984 29 A HA -0.005 4.349 4.320 0.058 0.000 0.214 29 A C 2.030 179.711 177.584 0.160 0.000 1.173 29 A CA 2.424 54.532 52.037 0.118 0.000 0.673 29 A CB -0.380 18.713 19.000 0.154 0.000 0.830 29 A HN -0.631 7.563 8.150 0.080 0.005 0.453 30 F N -0.630 119.262 119.950 -0.097 0.000 2.128 30 F HA -0.253 4.222 4.527 -0.087 0.000 0.295 30 F C 1.742 177.437 175.800 -0.174 0.000 1.100 30 F CA 2.446 60.376 58.000 -0.118 0.000 1.260 30 F CB -0.169 38.757 39.000 -0.123 0.000 1.009 30 F HN -0.531 7.924 8.300 0.391 0.079 0.476 31 I N -2.492 118.037 120.570 -0.068 0.000 2.194 31 I HA -0.645 3.237 4.170 -0.481 0.000 0.246 31 I C 1.649 177.695 176.117 -0.119 0.000 1.093 31 I CA 4.466 65.595 61.300 -0.285 0.000 1.355 31 I CB -0.432 37.346 38.000 -0.369 0.000 1.046 31 I HN 0.825 8.862 8.210 -0.025 0.158 0.413 32 Q N -1.329 118.441 119.800 -0.050 0.000 2.123 32 Q HA -0.275 4.063 4.340 -0.003 0.000 0.199 32 Q C 2.313 178.289 176.000 -0.039 0.000 0.966 32 Q CA 2.578 58.369 55.803 -0.020 0.000 0.845 32 Q CB -0.689 28.047 28.738 -0.004 0.000 0.907 32 Q HN -0.366 7.878 8.270 -0.032 0.007 0.439 33 S N 0.768 116.422 115.700 -0.076 0.000 2.400 33 S HA -0.319 4.218 4.470 -0.102 -0.128 0.232 33 S C 1.982 176.521 174.600 -0.102 0.000 1.025 33 S CA 3.479 61.602 58.200 -0.127 0.000 0.993 33 S CB -0.141 62.895 63.200 -0.274 0.000 0.808 33 S HN -0.234 7.811 8.310 -0.068 0.224 0.478 34 L N 1.184 122.358 121.223 -0.081 0.000 1.988 34 L HA -0.167 4.145 4.340 -0.047 0.000 0.207 34 L C 2.589 179.458 176.870 -0.002 0.000 1.071 34 L CA 2.887 57.706 54.840 -0.035 0.000 0.744 34 L CB -0.211 41.846 42.059 -0.002 0.000 0.893 34 L HN -0.050 8.003 8.230 -0.092 0.122 0.433 35 K N -1.502 118.910 120.400 0.020 0.000 2.286 35 K HA -0.339 4.013 4.320 0.054 0.000 0.203 35 K C 2.096 178.709 176.600 0.020 0.000 1.045 35 K CA 2.422 58.732 56.287 0.039 0.000 0.935 35 K CB -0.397 32.135 32.500 0.054 0.000 0.737 35 K HN -0.724 7.535 8.250 0.015 0.000 0.460 36 D N -3.526 116.873 120.400 -0.002 0.000 2.194 36 D HA -0.106 4.540 4.640 0.009 0.000 0.204 36 D C -0.571 175.720 176.300 -0.014 0.000 0.964 36 D CA 2.103 56.100 54.000 -0.006 0.000 0.846 36 D CB 0.934 41.722 40.800 -0.021 0.000 0.962 36 D HN -0.439 7.774 8.370 -0.015 0.149 0.490 37 D N -5.262 115.121 120.400 -0.028 0.000 2.738 37 D HA 0.317 5.138 4.640 -0.043 -0.206 0.229 37 D C -1.825 174.450 176.300 -0.042 0.000 1.200 37 D CA -1.092 52.884 54.000 -0.039 0.000 0.746 37 D CB 2.328 43.102 40.800 -0.042 0.000 1.597 37 D HN -0.573 7.666 8.370 -0.029 0.114 0.471 38 P HA 0.391 4.798 4.420 -0.021 0.000 0.234 38 P C 0.279 177.557 177.300 -0.037 0.000 1.175 38 P CA 0.827 63.907 63.100 -0.033 0.000 0.801 38 P CB 1.021 32.699 31.700 -0.036 0.000 0.891 39 S N -1.690 113.983 115.700 -0.044 0.000 2.382 39 S HA -0.244 4.205 4.470 -0.034 0.000 0.228 39 S C 1.489 176.064 174.600 -0.042 0.000 1.027 39 S CA 2.742 60.919 58.200 -0.039 0.000 0.991 39 S CB -0.383 62.794 63.200 -0.039 0.000 0.823 39 S HN -0.237 8.166 8.310 -0.051 -0.124 0.469 40 Q N -1.343 118.425 119.800 -0.053 0.000 2.392 40 Q HA 0.035 4.336 4.340 -0.065 0.000 0.203 40 Q C 1.799 177.746 176.000 -0.088 0.000 0.917 40 Q CA 1.902 57.662 55.803 -0.072 0.000 0.939 40 Q CB 0.110 28.797 28.738 -0.086 0.000 1.063 40 Q HN 0.099 8.321 8.270 -0.053 0.016 0.516 41 S N 1.204 116.865 115.700 -0.064 0.000 2.440 41 S HA -0.341 4.079 4.470 -0.083 0.000 0.238 41 S C 0.766 175.344 174.600 -0.036 0.000 1.010 41 S CA 3.815 61.984 58.200 -0.052 0.000 0.972 41 S CB -0.663 62.528 63.200 -0.015 0.000 0.774 41 S HN -0.087 8.063 8.310 -0.051 0.129 0.501 42 A N 0.084 122.886 122.820 -0.031 0.000 2.066 42 A HA -0.211 4.113 4.320 0.006 0.000 0.218 42 A C 1.380 178.951 177.584 -0.021 0.000 1.157 42 A CA 2.413 54.442 52.037 -0.012 0.000 0.670 42 A CB -0.483 18.511 19.000 -0.010 0.000 0.804 42 A HN -0.037 8.046 8.150 -0.036 0.045 0.453 43 N N -0.225 118.436 118.700 -0.064 0.000 2.135 43 N HA -0.171 4.544 4.740 -0.042 0.000 0.186 43 N C 2.146 177.581 175.510 -0.125 0.000 1.027 43 N CA 3.510 56.505 53.050 -0.090 0.000 0.849 43 N CB 0.439 38.841 38.487 -0.141 0.000 1.002 43 N HN 0.011 8.154 8.380 -0.079 0.190 0.425 44 V N -1.253 118.513 119.914 -0.246 0.000 2.287 44 V HA -0.371 3.070 4.120 -1.132 0.000 0.248 44 V C 1.929 178.153 176.094 0.217 0.000 1.053 44 V CA 3.858 65.959 62.300 -0.332 0.000 1.027 44 V CB -1.179 30.470 31.823 -0.289 0.000 0.646 44 V HN -0.545 7.510 8.190 -0.225 0.000 0.447 45 L N -3.352 117.939 121.223 0.113 0.000 2.072 45 L HA 0.020 4.461 4.340 0.168 0.000 0.205 45 L C 2.035 178.980 176.870 0.125 0.000 1.079 45 L CA 2.705 57.625 54.840 0.134 0.000 0.752 45 L CB -2.017 40.096 42.059 0.091 0.000 0.906 45 L HN -0.461 7.790 8.230 0.035 0.000 0.436 46 A N -0.262 122.613 122.820 0.091 0.000 1.873 46 A HA -0.432 3.925 4.320 0.061 0.000 0.218 46 A C 2.467 180.117 177.584 0.110 0.000 1.193 46 A CA 3.195 55.278 52.037 0.076 0.000 0.629 46 A CB -0.872 18.155 19.000 0.045 0.000 0.826 46 A HN 0.033 8.041 8.150 0.062 0.178 0.447 47 E N -2.488 117.827 120.200 0.192 0.000 2.152 47 E HA -0.257 4.177 4.350 0.140 0.000 0.192 47 E C 2.181 178.883 176.600 0.170 0.000 0.983 47 E CA 2.412 58.954 56.400 0.237 0.000 0.818 47 E CB 0.117 30.087 29.700 0.449 0.000 0.758 47 E HN 0.176 8.552 8.360 0.205 0.107 0.467 48 A N 0.482 123.445 122.820 0.238 0.000 1.997 48 A HA -0.343 3.910 4.320 -0.111 0.000 0.221 48 A C 2.374 179.966 177.584 0.013 0.000 1.172 48 A CA 3.174 55.247 52.037 0.060 0.000 0.645 48 A CB -0.965 18.111 19.000 0.127 0.000 0.813 48 A HN 0.504 8.677 8.150 0.375 0.201 0.454 49 Q N -3.676 116.151 119.800 0.046 0.000 2.137 49 Q HA -0.249 4.104 4.340 0.022 0.000 0.198 49 Q C 2.100 178.107 176.000 0.010 0.000 0.960 49 Q CA 2.711 58.530 55.803 0.028 0.000 0.847 49 Q CB 0.157 28.918 28.738 0.038 0.000 0.915 49 Q HN -0.344 7.835 8.270 0.078 0.138 0.448 50 K N 0.867 121.276 120.400 0.016 0.000 2.076 50 K HA -0.180 4.142 4.320 0.004 0.000 0.204 50 K C 2.385 178.969 176.600 -0.026 0.000 1.051 50 K CA 2.755 59.044 56.287 0.004 0.000 0.949 50 K CB -0.097 32.417 32.500 0.023 0.000 0.726 50 K HN -0.137 8.013 8.250 0.038 0.123 0.443 51 L N -1.780 119.405 121.223 -0.063 0.000 2.017 51 L HA -0.502 3.778 4.340 -0.100 0.000 0.208 51 L C 1.833 178.640 176.870 -0.105 0.000 1.073 51 L CA 3.449 58.213 54.840 -0.127 0.000 0.745 51 L CB -0.706 41.177 42.059 -0.292 0.000 0.894 51 L HN 0.720 8.795 8.230 -0.052 0.124 0.432 52 N N -2.489 116.156 118.700 -0.091 0.000 2.149 52 N HA -0.320 4.374 4.740 -0.076 0.000 0.188 52 N C 0.962 176.447 175.510 -0.041 0.000 1.019 52 N CA 3.049 56.061 53.050 -0.063 0.000 0.857 52 N CB 0.032 38.496 38.487 -0.039 0.000 0.997 52 N HN -0.650 7.675 8.380 -0.091 0.000 0.426 53 D N -1.192 119.189 120.400 -0.031 0.000 2.271 53 D HA 0.032 4.662 4.640 -0.017 0.000 0.206 53 D C 2.043 178.329 176.300 -0.022 0.000 0.967 53 D CA 1.566 55.555 54.000 -0.020 0.000 0.867 53 D CB 0.056 40.850 40.800 -0.010 0.000 0.960 53 D HN -0.687 7.561 8.370 -0.031 0.104 0.509 54 V N 1.320 121.216 119.914 -0.031 0.000 2.660 54 V HA -0.352 3.756 4.120 -0.020 0.000 0.257 54 V C 0.065 176.141 176.094 -0.029 0.000 1.088 54 V CA 3.047 65.329 62.300 -0.029 0.000 1.106 54 V CB 0.205 32.005 31.823 -0.039 0.000 0.686 54 V HN 0.193 8.136 8.190 -0.039 0.224 0.481 55 Q N -4.657 115.123 119.800 -0.034 0.000 2.110 55 Q HA 0.160 4.485 4.340 -0.025 0.000 0.232 55 Q C -1.305 174.680 176.000 -0.024 0.000 0.810 55 Q CA -1.102 54.683 55.803 -0.030 0.000 1.083 55 Q CB 0.742 29.457 28.738 -0.038 0.000 1.193 55 Q HN -0.686 7.517 8.270 -0.039 0.043 0.471 56 A N 1.674 124.482 122.820 -0.020 0.000 2.736 56 A HA 0.404 4.715 4.320 -0.015 0.000 0.335 56 A C -1.235 176.342 177.584 -0.011 0.000 1.446 56 A CA -2.746 49.282 52.037 -0.015 0.000 1.028 56 A CB -0.153 18.839 19.000 -0.013 0.000 1.154 56 A HN -0.185 7.760 8.150 -0.021 0.192 0.507 57 P HA -0.134 4.282 4.420 -0.007 0.000 0.216 57 P C 0.427 177.724 177.300 -0.005 0.000 1.153 57 P CA 0.375 63.471 63.100 -0.007 0.000 0.844 57 P CB 0.615 32.310 31.700 -0.007 0.000 0.787 58 K N -0.224 120.173 120.400 -0.005 0.000 2.286 58 K HA -0.076 4.242 4.320 -0.003 0.000 0.256 58 K C 0.433 177.031 176.600 -0.002 0.000 0.999 58 K CA -0.021 56.264 56.287 -0.003 0.000 0.908 58 K CB 0.422 32.921 32.500 -0.003 0.000 0.981 58 K HN -0.045 8.202 8.250 -0.006 0.000 0.500 59 A N 0.000 122.819 122.820 -0.001 0.000 0.000 59 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 59 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 59 A CB 0.000 19.000 19.000 0.001 0.000 0.000 59 A HN 0.000 8.149 8.150 -0.001 0.000 0.000