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 1l1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPVTLYDVA EYAGVSYQTV SRVVNQASHV SAKTREKVEA AMAELNYIPN DATA SEQUENCE RCAQQLAGKQ SL 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 6.390 126.798 120.400 0.013 0.000 2.354 2 K HA 0.407 4.741 4.320 0.023 0.000 0.257 2 K C -2.017 174.602 176.600 0.032 0.000 1.062 2 K CA -1.930 54.370 56.287 0.023 0.000 0.971 2 K CB 0.494 33.008 32.500 0.024 0.000 1.305 2 K HN 0.282 8.538 8.250 0.010 0.000 0.449 3 P HA 0.030 4.471 4.420 0.036 0.000 0.263 3 P C -1.569 175.784 177.300 0.088 0.000 1.601 3 P CA -0.474 62.655 63.100 0.048 0.000 1.161 3 P CB -0.813 30.911 31.700 0.040 0.000 1.730 4 V N 6.249 126.236 119.914 0.121 0.000 2.585 4 V HA -0.169 4.027 4.120 0.127 0.000 0.296 4 V C 0.551 176.825 176.094 0.300 0.000 1.035 4 V CA 0.689 63.100 62.300 0.185 0.000 1.084 4 V CB 0.049 32.001 31.823 0.214 0.000 0.953 4 V HN -0.117 8.112 8.190 0.097 0.019 0.483 5 T N 2.940 117.601 114.554 0.178 0.000 2.948 5 T HA 0.336 4.851 4.350 0.275 0.000 0.285 5 T C 1.035 175.636 174.700 -0.165 0.000 1.019 5 T CA -2.624 59.556 62.100 0.133 0.000 1.013 5 T CB 3.338 72.291 68.868 0.142 0.000 1.117 5 T HN 0.505 9.198 8.240 0.124 -0.379 0.533 6 L N -2.681 118.362 121.223 -0.299 0.000 2.353 6 L HA 0.000 3.839 4.340 -0.835 0.000 0.220 6 L C 1.224 177.903 176.870 -0.318 0.000 1.133 6 L CA 2.496 57.041 54.840 -0.491 0.000 0.798 6 L CB -0.673 41.187 42.059 -0.331 0.000 0.922 6 L HN 0.386 8.517 8.230 -0.164 0.000 0.445 7 Y N -1.624 118.634 120.300 -0.070 0.000 2.286 7 Y HA -0.308 4.258 4.550 0.026 0.000 0.293 7 Y C 2.098 177.981 175.900 -0.028 0.000 1.124 7 Y CA 2.957 61.039 58.100 -0.030 0.000 1.178 7 Y CB -0.330 38.092 38.460 -0.062 0.000 1.010 7 Y HN -0.247 7.840 8.280 -0.225 0.058 0.536 8 D N -0.484 119.971 120.400 0.091 0.000 2.144 8 D HA -0.255 4.445 4.640 0.100 0.000 0.200 8 D C 1.985 178.304 176.300 0.030 0.000 0.978 8 D CA 3.900 57.939 54.000 0.064 0.000 0.833 8 D CB 0.081 40.912 40.800 0.051 0.000 0.961 8 D HN -0.703 7.595 8.370 0.060 0.108 0.470 9 V N 0.471 120.325 119.914 -0.101 0.000 2.379 9 V HA -0.351 3.739 4.120 -0.050 0.000 0.245 9 V C 1.426 177.519 176.094 -0.002 0.000 1.044 9 V CA 3.905 66.136 62.300 -0.114 0.000 1.036 9 V CB -0.571 31.035 31.823 -0.362 0.000 0.664 9 V HN -0.569 7.499 8.190 -0.203 0.000 0.453 10 A N -0.651 122.164 122.820 -0.009 0.000 1.972 10 A HA -0.313 4.024 4.320 0.029 0.000 0.219 10 A C 1.858 179.493 177.584 0.084 0.000 1.169 10 A CA 3.219 55.285 52.037 0.049 0.000 0.635 10 A CB -0.865 18.194 19.000 0.099 0.000 0.810 10 A HN -0.060 8.057 8.150 -0.056 0.000 0.446 11 E N -1.316 118.946 120.200 0.103 0.000 2.152 11 E HA -0.268 4.126 4.350 0.074 0.000 0.192 11 E C 1.888 178.542 176.600 0.090 0.000 0.983 11 E CA 2.654 59.109 56.400 0.093 0.000 0.818 11 E CB 0.003 29.761 29.700 0.097 0.000 0.758 11 E HN -0.308 8.006 8.360 0.103 0.108 0.467 12 Y N -1.319 118.983 120.300 0.005 0.000 2.286 12 Y HA -0.213 4.341 4.550 0.007 0.000 0.293 12 Y C 0.822 176.723 175.900 0.001 0.000 1.124 12 Y CA 2.287 60.388 58.100 0.003 0.000 1.178 12 Y CB 0.816 39.276 38.460 -0.000 0.000 1.010 12 Y HN -0.611 7.702 8.280 0.224 0.101 0.536 13 A N -4.420 118.506 122.820 0.176 0.000 2.169 13 A HA 0.025 4.416 4.320 0.118 0.000 0.212 13 A C -0.444 177.159 177.584 0.032 0.000 1.153 13 A CA 0.254 52.353 52.037 0.103 0.000 0.756 13 A CB 1.118 20.174 19.000 0.092 0.000 0.813 13 A HN -0.086 8.172 8.150 0.179 0.000 0.471 14 G N -2.286 106.528 108.800 0.024 0.000 2.225 14 G HA2 -0.255 3.711 3.960 0.010 0.000 0.264 14 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.264 14 G C -0.557 174.354 174.900 0.018 0.000 1.060 14 G CA 0.391 45.496 45.100 0.009 0.000 0.833 14 G HN -0.393 7.773 8.290 0.042 0.149 0.498 15 V N -5.668 114.263 119.914 0.029 0.000 3.221 15 V HA 0.457 4.585 4.120 0.013 0.000 0.305 15 V C -1.564 174.551 176.094 0.033 0.000 1.263 15 V CA -3.168 59.144 62.300 0.020 0.000 1.048 15 V CB 2.609 34.438 31.823 0.009 0.000 1.203 15 V HN -0.317 7.793 8.190 0.040 0.104 0.476 16 S N -0.408 115.295 115.700 0.004 0.000 2.651 16 S HA 0.278 4.797 4.470 0.082 0.000 0.291 16 S C 0.791 175.378 174.600 -0.021 0.000 1.141 16 S CA -0.647 57.550 58.200 -0.005 0.000 1.027 16 S CB 3.036 66.171 63.200 -0.107 0.000 1.043 16 S HN -0.216 8.083 8.310 -0.017 0.000 0.530 17 Y N 2.008 122.310 120.300 0.003 0.000 2.333 17 Y HA -0.085 4.377 4.550 -0.147 0.000 0.290 17 Y C 1.957 177.794 175.900 -0.104 0.000 1.144 17 Y CA 2.492 60.526 58.100 -0.108 0.000 1.228 17 Y CB -1.194 37.126 38.460 -0.234 0.000 0.985 17 Y HN 0.480 8.935 8.280 0.292 0.000 0.542 18 Q N 0.532 119.967 119.800 -0.609 0.000 2.119 18 Q HA -0.230 3.927 4.340 -0.305 0.000 0.201 18 Q C 2.307 178.202 176.000 -0.176 0.000 0.972 18 Q CA 3.220 58.782 55.803 -0.403 0.000 0.847 18 Q CB -1.188 27.281 28.738 -0.449 0.000 0.903 18 Q HN 0.329 8.028 8.270 -0.909 0.025 0.433 19 T N 3.119 117.589 114.554 -0.140 0.000 2.708 19 T HA -0.409 3.911 4.350 -0.050 0.000 0.266 19 T C 1.724 176.396 174.700 -0.047 0.000 1.037 19 T CA 4.992 67.052 62.100 -0.067 0.000 1.146 19 T CB -0.124 68.717 68.868 -0.045 0.000 0.865 19 T HN -0.279 7.742 8.240 -0.176 0.113 0.435 20 V N 1.474 121.354 119.914 -0.057 0.000 2.287 20 V HA -0.477 3.618 4.120 -0.041 0.000 0.248 20 V C 1.702 177.781 176.094 -0.025 0.000 1.053 20 V CA 4.232 66.497 62.300 -0.058 0.000 1.027 20 V CB -1.072 30.673 31.823 -0.129 0.000 0.646 20 V HN -0.238 7.912 8.190 -0.067 0.000 0.447 21 S N -0.563 115.119 115.700 -0.030 0.000 2.382 21 S HA -0.343 4.153 4.470 0.043 0.000 0.228 21 S C 2.002 176.599 174.600 -0.005 0.000 1.027 21 S CA 3.478 61.679 58.200 0.002 0.000 0.991 21 S CB -0.093 63.104 63.200 -0.005 0.000 0.823 21 S HN 0.051 8.329 8.310 -0.054 0.000 0.469 22 R N 0.467 120.951 120.500 -0.027 0.000 2.115 22 R HA -0.271 4.046 4.340 -0.039 0.000 0.230 22 R C 2.452 178.749 176.300 -0.005 0.000 1.111 22 R CA 3.213 59.297 56.100 -0.027 0.000 0.976 22 R CB -0.097 30.185 30.300 -0.029 0.000 0.870 22 R HN -0.176 7.960 8.270 -0.042 0.108 0.445 23 V N 0.300 120.217 119.914 0.006 0.000 2.407 23 V HA -0.328 3.801 4.120 0.015 0.000 0.245 23 V C 1.693 177.807 176.094 0.033 0.000 1.041 23 V CA 3.300 65.612 62.300 0.019 0.000 1.040 23 V CB 0.126 31.963 31.823 0.022 0.000 0.671 23 V HN -0.301 7.756 8.190 -0.000 0.133 0.455 24 V N -1.574 118.372 119.914 0.054 0.000 2.343 24 V HA -0.460 3.704 4.120 0.074 0.000 0.247 24 V C 1.346 177.459 176.094 0.032 0.000 1.051 24 V CA 3.670 66.013 62.300 0.071 0.000 1.036 24 V CB -0.089 31.816 31.823 0.136 0.000 0.654 24 V HN 0.102 8.324 8.190 0.054 0.000 0.451 25 N N -3.245 115.466 118.700 0.019 0.000 2.171 25 N HA -0.127 4.614 4.740 0.001 0.000 0.184 25 N C 0.003 175.511 175.510 -0.003 0.000 1.021 25 N CA 1.446 54.497 53.050 0.001 0.000 0.854 25 N CB 0.962 39.441 38.487 -0.012 0.000 0.994 25 N HN -0.309 8.083 8.380 0.020 0.000 0.426 26 Q N -5.009 114.790 119.800 -0.002 0.000 2.456 26 Q HA -0.329 4.065 4.340 0.002 -0.053 0.325 26 Q C -1.529 174.467 176.000 -0.008 0.000 1.453 26 Q CA 0.857 56.660 55.803 -0.001 0.000 0.848 26 Q CB -3.159 25.581 28.738 0.003 0.000 1.123 26 Q HN -0.089 8.069 8.270 0.001 0.113 0.374 27 A N 1.281 124.091 122.820 -0.018 0.000 1.949 27 A HA 0.186 4.496 4.320 -0.017 0.000 0.200 27 A C -0.576 176.998 177.584 -0.017 0.000 2.254 27 A CA 0.578 52.599 52.037 -0.026 0.000 1.206 27 A CB 1.136 20.105 19.000 -0.052 0.000 1.110 27 A HN 0.185 8.323 8.150 -0.021 0.000 0.628 28 S N -3.291 112.384 115.700 -0.043 0.000 2.651 28 S HA 0.189 4.698 4.470 0.065 0.000 0.279 28 S C -1.130 173.523 174.600 0.088 0.000 1.148 28 S CA -0.673 57.545 58.200 0.029 0.000 0.837 28 S CB 0.909 64.138 63.200 0.050 0.000 1.138 28 S HN -0.347 7.907 8.310 -0.094 0.000 0.478 29 H N -2.229 116.833 119.070 -0.013 0.000 2.936 29 H HA -0.283 4.263 4.556 -0.016 0.000 0.276 29 H C -1.912 173.405 175.328 -0.019 0.000 1.216 29 H CA 0.280 56.317 56.048 -0.018 0.000 1.132 29 H CB -1.694 28.054 29.762 -0.024 0.000 1.303 29 H HN 0.228 8.700 8.280 0.320 0.000 0.370 30 V N -2.419 117.553 119.914 0.095 0.000 2.487 30 V HA 0.101 4.246 4.120 0.043 0.000 0.298 30 V C -0.644 175.468 176.094 0.031 0.000 1.028 30 V CA -1.160 61.168 62.300 0.047 0.000 0.860 30 V CB 1.747 33.587 31.823 0.028 0.000 0.991 30 V HN -0.738 7.479 8.190 0.094 0.029 0.427 31 S N 5.516 121.228 115.700 0.020 0.000 2.617 31 S HA 0.313 4.791 4.470 0.014 0.000 0.283 31 S C 0.503 175.111 174.600 0.012 0.000 1.189 31 S CA -1.253 56.955 58.200 0.013 0.000 1.036 31 S CB 2.815 66.019 63.200 0.007 0.000 1.014 31 S HN -0.018 8.304 8.310 0.019 0.000 0.522 32 A N 3.928 126.754 122.820 0.011 0.000 1.972 32 A HA -0.320 4.007 4.320 0.012 0.000 0.219 32 A C 2.064 179.655 177.584 0.011 0.000 1.169 32 A CA 3.112 55.155 52.037 0.011 0.000 0.635 32 A CB -0.404 18.602 19.000 0.010 0.000 0.810 32 A HN 0.804 8.960 8.150 0.010 0.000 0.446 33 K N -2.286 118.120 120.400 0.010 0.000 2.009 33 K HA -0.330 3.996 4.320 0.010 0.000 0.210 33 K C 2.507 179.114 176.600 0.012 0.000 1.049 33 K CA 3.266 59.559 56.287 0.010 0.000 0.929 33 K CB -0.331 32.172 32.500 0.007 0.000 0.714 33 K HN 0.075 8.307 8.250 0.008 0.023 0.440 34 T N -2.820 111.740 114.554 0.011 0.000 2.942 34 T HA -0.172 4.187 4.350 0.014 0.000 0.265 34 T C 1.360 176.069 174.700 0.015 0.000 1.062 34 T CA 2.913 65.020 62.100 0.012 0.000 1.139 34 T CB -0.168 68.704 68.868 0.007 0.000 0.883 34 T HN -0.729 7.516 8.240 0.009 0.000 0.468 35 R N 2.660 123.169 120.500 0.015 0.000 2.083 35 R HA -0.423 3.928 4.340 0.017 0.000 0.237 35 R C 1.936 178.249 176.300 0.022 0.000 1.137 35 R CA 4.168 60.279 56.100 0.018 0.000 0.951 35 R CB -0.071 30.239 30.300 0.016 0.000 0.851 35 R HN 0.030 8.233 8.270 0.014 0.075 0.434 36 E N -3.147 117.066 120.200 0.021 0.000 2.274 36 E HA -0.242 4.122 4.350 0.024 0.000 0.194 36 E C 2.129 178.748 176.600 0.031 0.000 0.996 36 E CA 2.440 58.854 56.400 0.024 0.000 0.840 36 E CB -0.305 29.408 29.700 0.020 0.000 0.772 36 E HN -0.345 8.026 8.360 0.018 0.000 0.491 37 K N -0.180 120.240 120.400 0.032 0.000 2.137 37 K HA -0.137 4.214 4.320 0.051 0.000 0.202 37 K C 1.872 178.503 176.600 0.052 0.000 1.052 37 K CA 2.640 58.953 56.287 0.044 0.000 0.961 37 K CB -0.164 32.358 32.500 0.037 0.000 0.741 37 K HN -0.842 7.259 8.250 0.026 0.165 0.452 38 V N 0.752 120.687 119.914 0.036 0.000 2.407 38 V HA -0.429 3.708 4.120 0.028 0.000 0.245 38 V C 1.706 177.820 176.094 0.034 0.000 1.041 38 V CA 4.816 67.132 62.300 0.027 0.000 1.040 38 V CB 0.090 31.920 31.823 0.011 0.000 0.671 38 V HN 0.091 8.299 8.190 0.029 0.000 0.455 39 E N -0.129 120.095 120.200 0.039 0.000 2.204 39 E HA -0.351 4.036 4.350 0.061 0.000 0.195 39 E C 1.393 178.013 176.600 0.033 0.000 0.990 39 E CA 2.890 59.316 56.400 0.043 0.000 0.821 39 E CB -0.380 29.341 29.700 0.035 0.000 0.750 39 E HN -0.103 8.277 8.360 0.035 0.000 0.477 40 A N -1.655 121.185 122.820 0.034 0.000 1.935 40 A HA -0.208 4.125 4.320 0.021 0.000 0.214 40 A C 0.947 178.536 177.584 0.008 0.000 1.178 40 A CA 2.430 54.486 52.037 0.031 0.000 0.640 40 A CB -0.165 18.867 19.000 0.053 0.000 0.825 40 A HN -0.494 7.558 8.150 0.040 0.121 0.447 41 A N -1.081 121.756 122.820 0.027 0.000 1.930 41 A HA -0.214 4.024 4.320 -0.136 0.000 0.217 41 A C 1.747 179.230 177.584 -0.167 0.000 1.175 41 A CA 2.951 54.960 52.037 -0.046 0.000 0.627 41 A CB -0.357 18.724 19.000 0.136 0.000 0.815 41 A HN -0.294 7.807 8.150 0.055 0.082 0.443 42 M N -5.113 114.463 119.600 -0.041 0.000 2.630 42 M HA -0.262 4.229 4.480 0.019 0.000 0.254 42 M C 0.716 177.030 176.300 0.024 0.000 1.092 42 M CA 2.816 58.142 55.300 0.043 0.000 1.087 42 M CB -0.199 32.535 32.600 0.222 0.000 1.453 42 M HN 0.287 8.577 8.290 -0.001 0.000 0.509 43 A N -1.039 121.759 122.820 -0.036 0.000 2.044 43 A HA -0.010 4.302 4.320 -0.014 0.000 0.213 43 A C 1.220 178.752 177.584 -0.085 0.000 1.169 43 A CA 1.491 53.506 52.037 -0.038 0.000 0.724 43 A CB -0.196 18.792 19.000 -0.020 0.000 0.840 43 A HN -0.436 7.478 8.150 -0.053 0.204 0.463 44 E N -0.745 119.343 120.200 -0.186 0.000 2.033 44 E HA -0.182 4.078 4.350 -0.150 0.000 0.189 44 E C 1.720 178.187 176.600 -0.222 0.000 0.979 44 E CA 1.677 57.920 56.400 -0.261 0.000 0.802 44 E CB 0.304 29.646 29.700 -0.597 0.000 0.763 44 E HN -0.463 7.646 8.360 -0.226 0.116 0.449 45 L N -4.610 116.458 121.223 -0.259 0.000 2.554 45 L HA -0.016 4.259 4.340 -0.109 0.000 0.226 45 L C -0.383 176.466 176.870 -0.035 0.000 1.137 45 L CA -0.144 54.617 54.840 -0.131 0.000 0.863 45 L CB 0.102 42.088 42.059 -0.121 0.000 0.985 45 L HN -0.628 7.395 8.230 -0.346 0.000 0.451 46 N N -2.884 115.801 118.700 -0.025 0.000 2.699 46 N HA -0.456 4.348 4.740 0.002 -0.063 0.257 46 N C -1.490 174.056 175.510 0.061 0.000 1.077 46 N CA 0.468 53.523 53.050 0.008 0.000 0.702 46 N CB -1.332 37.151 38.487 -0.007 0.000 0.886 46 N HN -0.444 7.735 8.380 -0.059 0.166 0.549 47 Y N 0.932 121.202 120.300 -0.051 0.000 2.377 47 Y HA -0.123 4.409 4.550 -0.029 0.000 0.330 47 Y C -1.530 174.353 175.900 -0.028 0.000 1.108 47 Y CA 0.754 58.832 58.100 -0.036 0.000 1.308 47 Y CB 0.629 39.067 38.460 -0.036 0.000 1.216 47 Y HN 0.097 8.358 8.280 0.166 0.119 0.518 48 I N 9.058 129.361 120.570 -0.446 0.000 2.359 48 I HA 0.228 4.132 4.170 -0.443 0.000 0.284 48 I C -2.313 173.378 176.117 -0.711 0.000 1.018 48 I CA -3.107 57.903 61.300 -0.484 0.000 1.173 48 I CB 1.053 38.935 38.000 -0.195 0.000 1.326 48 I HN -0.214 7.911 8.210 -0.142 0.000 0.462 49 P HA -0.084 4.035 4.420 -0.502 0.000 0.266 49 P C -1.070 176.107 177.300 -0.204 0.000 1.215 49 P CA -0.654 62.158 63.100 -0.480 0.000 0.763 49 P CB 0.184 31.705 31.700 -0.299 0.000 0.806 50 N N 4.627 123.270 118.700 -0.096 0.000 2.415 50 N HA 0.012 4.716 4.740 -0.060 0.000 0.246 50 N C 0.718 176.211 175.510 -0.029 0.000 1.078 50 N CA -0.109 52.914 53.050 -0.045 0.000 0.942 50 N CB 0.583 39.069 38.487 -0.003 0.000 1.140 50 N HN 0.191 8.543 8.380 -0.047 0.000 0.501 51 R N 2.649 123.128 120.500 -0.035 0.000 2.153 51 R HA 0.007 4.334 4.340 -0.021 0.000 0.218 51 R C 0.936 177.229 176.300 -0.013 0.000 1.072 51 R CA 1.824 57.909 56.100 -0.024 0.000 0.990 51 R CB -0.686 29.597 30.300 -0.028 0.000 0.889 51 R HN 0.236 8.479 8.270 -0.045 0.000 0.452 52 C N -1.447 117.846 119.300 -0.011 0.000 2.466 52 C HA 0.100 4.727 4.460 -0.005 -0.170 0.278 52 C C 2.457 177.448 174.990 0.002 0.000 1.288 52 C CA 3.116 62.131 59.018 -0.005 0.000 1.722 52 C CB -1.470 26.268 27.740 -0.004 0.000 2.017 52 C HN 0.236 8.427 8.230 -0.016 0.029 0.488 53 A N -1.197 121.626 122.820 0.005 0.000 1.969 53 A HA -0.180 4.149 4.320 0.015 0.000 0.218 53 A C 1.752 179.344 177.584 0.013 0.000 1.169 53 A CA 2.903 54.948 52.037 0.013 0.000 0.635 53 A CB -0.857 18.155 19.000 0.021 0.000 0.810 53 A HN 0.262 8.413 8.150 0.002 0.000 0.445 54 Q N -0.771 119.033 119.800 0.008 0.000 2.079 54 Q HA -0.375 3.972 4.340 0.012 0.000 0.200 54 Q C 2.358 178.361 176.000 0.004 0.000 0.974 54 Q CA 3.398 59.206 55.803 0.007 0.000 0.840 54 Q CB -0.232 28.507 28.738 0.001 0.000 0.898 54 Q HN -0.353 7.806 8.270 0.004 0.113 0.430 55 Q N -0.973 118.828 119.800 0.002 0.000 2.124 55 Q HA -0.317 4.023 4.340 -0.000 0.000 0.202 55 Q C 2.799 178.802 176.000 0.004 0.000 0.977 55 Q CA 3.029 58.833 55.803 0.001 0.000 0.850 55 Q CB 0.007 28.744 28.738 -0.001 0.000 0.901 55 Q HN -0.201 7.995 8.270 -0.000 0.074 0.429 56 L N -0.657 120.570 121.223 0.007 0.000 2.023 56 L HA -0.262 4.083 4.340 0.008 0.000 0.205 56 L C 1.893 178.770 176.870 0.013 0.000 1.073 56 L CA 2.609 57.455 54.840 0.010 0.000 0.745 56 L CB -0.197 41.869 42.059 0.012 0.000 0.900 56 L HN -0.441 7.697 8.230 0.007 0.096 0.435 57 A N -1.042 121.787 122.820 0.016 0.000 1.978 57 A HA -0.216 4.118 4.320 0.025 0.000 0.220 57 A C 1.460 179.053 177.584 0.015 0.000 1.170 57 A CA 2.664 54.713 52.037 0.021 0.000 0.636 57 A CB -0.489 18.527 19.000 0.025 0.000 0.810 57 A HN 0.579 8.621 8.150 0.016 0.117 0.448 58 G N -3.719 105.086 108.800 0.010 0.000 3.383 58 G HA2 -0.043 3.920 3.960 0.005 0.000 0.251 58 G HA3 -0.043 3.918 3.960 0.002 0.000 0.251 58 G C -1.113 173.790 174.900 0.005 0.000 1.203 58 G CA -0.754 44.349 45.100 0.005 0.000 0.852 58 G HN -0.484 7.795 8.290 0.009 0.016 0.531 59 K N -0.637 119.767 120.400 0.007 0.000 6.568 59 K HA -0.504 3.864 4.320 0.008 -0.043 0.743 59 K C -1.113 175.490 176.600 0.005 0.000 1.943 59 K CA 0.322 56.613 56.287 0.007 0.000 1.677 59 K CB -0.748 31.755 32.500 0.006 0.000 1.940 59 K HN -0.362 7.692 8.250 0.010 0.202 0.318 60 Q N 5.687 125.490 119.800 0.005 0.000 2.275 60 Q HA -0.262 4.192 4.340 0.003 -0.112 0.293 60 Q C -0.895 175.106 176.000 0.002 0.000 1.129 60 Q CA 1.280 57.085 55.803 0.003 0.000 0.971 60 Q CB 0.410 29.150 28.738 0.004 0.000 1.098 60 Q HN 0.361 8.635 8.270 0.006 0.000 0.386 61 S N 5.166 120.867 115.700 0.001 0.000 2.664 61 S HA 0.423 4.894 4.470 0.001 0.000 0.304 61 S C -0.685 173.915 174.600 -0.000 0.000 1.099 61 S CA -0.737 57.463 58.200 0.001 0.000 1.003 61 S CB 1.282 64.482 63.200 0.000 0.000 1.092 61 S HN 0.096 8.407 8.310 0.001 0.000 0.525 62 L N 0.000 121.223 121.223 -0.000 0.000 2.949 62 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 62 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 62 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 62 L HN 0.000 8.230 8.230 -0.000 0.000 0.502