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 1cjg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPVTLYDVA EYAGVSYQTV SRVVNQASHV SAKTREKVEA AMAELNYIPN DATA SEQUENCE RVAQQLAGKQ 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 K N 4.818 125.224 120.400 0.009 0.000 2.299 2 K HA 0.398 4.728 4.320 0.016 0.000 0.268 2 K C -2.100 174.516 176.600 0.026 0.000 1.075 2 K CA -2.184 54.113 56.287 0.017 0.000 0.936 2 K CB -0.185 32.324 32.500 0.015 0.000 1.228 2 K HN -0.074 8.181 8.250 0.007 0.000 0.454 3 P HA -0.110 4.342 4.420 0.053 0.000 0.268 3 P C -1.559 175.788 177.300 0.079 0.000 1.208 3 P CA -0.248 62.884 63.100 0.052 0.000 0.777 3 P CB 0.552 32.280 31.700 0.046 0.000 0.875 4 V N 1.074 121.073 119.914 0.142 0.000 3.126 4 V HA 0.343 4.522 4.120 0.098 0.000 0.314 4 V C -1.388 174.846 176.094 0.232 0.000 1.138 4 V CA -1.938 60.461 62.300 0.165 0.000 1.034 4 V CB 3.910 35.852 31.823 0.198 0.000 1.075 4 V HN -0.287 8.006 8.190 0.172 0.000 0.442 5 T N -1.083 113.527 114.554 0.093 0.000 2.924 5 T HA 0.379 4.871 4.350 0.235 0.000 0.291 5 T C 1.036 175.545 174.700 -0.319 0.000 1.045 5 T CA -2.231 59.903 62.100 0.056 0.000 1.015 5 T CB 2.960 71.895 68.868 0.111 0.000 1.103 5 T HN -0.236 8.014 8.240 0.018 0.000 0.496 6 L N -1.151 119.867 121.223 -0.340 0.000 2.137 6 L HA -0.329 3.548 4.340 -0.771 0.000 0.213 6 L C 1.058 177.740 176.870 -0.312 0.000 1.085 6 L CA 3.274 57.845 54.840 -0.449 0.000 0.760 6 L CB -0.838 41.069 42.059 -0.254 0.000 0.893 6 L HN 0.515 8.702 8.230 -0.070 0.000 0.434 7 Y N -3.058 117.185 120.300 -0.095 0.000 2.220 7 Y HA -0.349 4.215 4.550 0.024 0.000 0.291 7 Y C 2.154 178.025 175.900 -0.049 0.000 1.129 7 Y CA 3.083 61.156 58.100 -0.044 0.000 1.161 7 Y CB -0.632 37.788 38.460 -0.066 0.000 0.997 7 Y HN -0.880 7.247 8.280 -0.209 0.028 0.522 8 D N -0.133 120.306 120.400 0.066 0.000 2.117 8 D HA -0.246 4.439 4.640 0.074 0.000 0.198 8 D C 2.440 178.740 176.300 -0.000 0.000 0.982 8 D CA 3.813 57.830 54.000 0.028 0.000 0.828 8 D CB 0.142 40.944 40.800 0.004 0.000 0.967 8 D HN -0.615 7.677 8.370 0.032 0.097 0.464 9 V N -0.446 119.383 119.914 -0.141 0.000 2.343 9 V HA -0.421 3.665 4.120 -0.057 0.000 0.247 9 V C 1.918 178.018 176.094 0.010 0.000 1.051 9 V CA 3.785 66.011 62.300 -0.124 0.000 1.036 9 V CB -0.975 30.634 31.823 -0.357 0.000 0.654 9 V HN -0.349 7.666 8.190 -0.291 0.000 0.451 10 A N 0.270 123.092 122.820 0.004 0.000 1.877 10 A HA -0.358 3.991 4.320 0.047 0.000 0.216 10 A C 1.936 179.573 177.584 0.089 0.000 1.186 10 A CA 3.374 55.450 52.037 0.065 0.000 0.620 10 A CB -0.767 18.305 19.000 0.121 0.000 0.822 10 A HN -0.163 7.957 8.150 -0.050 0.000 0.443 11 E N -0.650 119.614 120.200 0.107 0.000 2.085 11 E HA -0.383 4.008 4.350 0.068 0.000 0.194 11 E C 2.412 179.056 176.600 0.073 0.000 0.994 11 E CA 2.812 59.264 56.400 0.087 0.000 0.801 11 E CB 0.003 29.756 29.700 0.090 0.000 0.743 11 E HN 0.037 8.360 8.360 0.119 0.109 0.453 12 Y N -0.041 120.260 120.300 0.003 0.000 2.114 12 Y HA -0.371 4.181 4.550 0.003 0.000 0.284 12 Y C 1.267 177.168 175.900 0.001 0.000 1.143 12 Y CA 2.790 60.889 58.100 -0.001 0.000 1.135 12 Y CB 0.281 38.736 38.460 -0.008 0.000 0.980 12 Y HN -0.438 7.979 8.280 0.229 0.000 0.499 13 A N -4.813 118.085 122.820 0.131 0.000 2.119 13 A HA -0.165 4.174 4.320 0.031 0.000 0.217 13 A C 0.172 177.745 177.584 -0.020 0.000 1.153 13 A CA 0.688 52.759 52.037 0.057 0.000 0.692 13 A CB 0.668 19.733 19.000 0.108 0.000 0.799 13 A HN -0.164 8.107 8.150 0.203 0.000 0.458 14 G N -2.280 106.509 108.800 -0.018 0.000 2.171 14 G HA2 -0.165 3.785 3.960 -0.017 0.000 0.238 14 G HA3 -0.165 3.770 3.960 -0.042 0.000 0.238 14 G C -0.572 174.328 174.900 -0.001 0.000 1.039 14 G CA 0.021 45.108 45.100 -0.022 0.000 0.759 14 G HN -0.328 7.830 8.290 0.007 0.136 0.501 15 V N -6.316 113.609 119.914 0.017 0.000 3.221 15 V HA 0.536 4.657 4.120 0.001 0.000 0.305 15 V C -2.109 173.999 176.094 0.023 0.000 1.263 15 V CA -3.138 59.169 62.300 0.011 0.000 1.048 15 V CB 2.348 34.175 31.823 0.008 0.000 1.203 15 V HN -0.272 7.835 8.190 0.031 0.101 0.476 16 S N -1.694 113.995 115.700 -0.017 0.000 2.672 16 S HA 0.339 4.821 4.470 0.021 0.000 0.276 16 S C 1.392 175.953 174.600 -0.066 0.000 1.207 16 S CA -2.438 55.721 58.200 -0.068 0.000 1.002 16 S CB 1.918 64.997 63.200 -0.202 0.000 0.998 16 S HN -0.408 7.881 8.310 -0.035 0.000 0.542 17 Y N 0.450 120.757 120.300 0.011 0.000 2.439 17 Y HA 0.008 4.501 4.550 -0.096 0.000 0.292 17 Y C 1.228 177.088 175.900 -0.065 0.000 1.130 17 Y CA 1.504 59.560 58.100 -0.074 0.000 1.254 17 Y CB -0.722 37.616 38.460 -0.204 0.000 1.000 17 Y HN 0.670 8.779 8.280 -0.285 0.000 0.554 18 Q N -0.433 119.124 119.800 -0.406 0.000 2.311 18 Q HA -0.037 4.247 4.340 -0.093 0.000 0.203 18 Q C 2.027 177.962 176.000 -0.109 0.000 0.954 18 Q CA 2.258 57.934 55.803 -0.211 0.000 0.885 18 Q CB -0.429 28.149 28.738 -0.266 0.000 0.963 18 Q HN -0.514 7.254 8.270 -0.804 0.020 0.471 19 T N 1.740 116.229 114.554 -0.107 0.000 2.777 19 T HA -0.259 4.069 4.350 -0.037 0.000 0.266 19 T C 1.870 176.561 174.700 -0.016 0.000 1.040 19 T CA 4.277 66.348 62.100 -0.048 0.000 1.141 19 T CB -0.557 68.288 68.868 -0.038 0.000 0.868 19 T HN -0.220 7.797 8.240 -0.159 0.128 0.444 20 V N 1.369 121.278 119.914 -0.009 0.000 2.233 20 V HA -0.489 3.646 4.120 0.025 0.000 0.247 20 V C 1.444 177.563 176.094 0.043 0.000 1.050 20 V CA 4.261 66.570 62.300 0.016 0.000 1.010 20 V CB -0.542 31.275 31.823 -0.010 0.000 0.637 20 V HN -0.408 7.769 8.190 -0.022 0.000 0.444 21 S N -1.268 114.456 115.700 0.039 0.000 2.440 21 S HA -0.419 4.102 4.470 0.085 0.000 0.238 21 S C 2.185 176.802 174.600 0.027 0.000 1.010 21 S CA 2.953 61.183 58.200 0.050 0.000 0.972 21 S CB -0.397 62.831 63.200 0.047 0.000 0.774 21 S HN -0.120 8.204 8.310 0.024 0.000 0.501 22 R N 2.430 122.936 120.500 0.010 0.000 2.105 22 R HA -0.238 4.178 4.340 -0.008 -0.080 0.239 22 R C 2.411 178.717 176.300 0.011 0.000 1.135 22 R CA 2.854 58.955 56.100 0.002 0.000 0.967 22 R CB -0.335 29.964 30.300 -0.003 0.000 0.861 22 R HN -0.550 7.700 8.270 0.003 0.021 0.442 23 V N -0.875 119.054 119.914 0.026 0.000 2.446 23 V HA -0.224 3.908 4.120 0.021 0.000 0.244 23 V C 1.268 177.384 176.094 0.036 0.000 1.039 23 V CA 3.168 65.487 62.300 0.031 0.000 1.045 23 V CB 0.141 31.988 31.823 0.041 0.000 0.681 23 V HN -0.114 7.970 8.190 0.032 0.125 0.459 24 V N -1.088 118.861 119.914 0.058 0.000 2.223 24 V HA -0.323 3.824 4.120 0.046 0.000 0.244 24 V C 1.232 177.336 176.094 0.017 0.000 1.045 24 V CA 2.469 64.802 62.300 0.056 0.000 1.000 24 V CB -0.097 31.803 31.823 0.128 0.000 0.635 24 V HN -0.460 7.774 8.190 0.073 0.000 0.445 25 N N -3.618 115.092 118.700 0.017 0.000 2.279 25 N HA 0.129 4.863 4.740 -0.009 0.000 0.226 25 N C -1.580 173.927 175.510 -0.006 0.000 1.126 25 N CA -0.512 52.538 53.050 0.000 0.000 0.846 25 N CB 0.269 38.758 38.487 0.003 0.000 1.050 25 N HN -0.236 8.054 8.380 0.032 0.109 0.502 26 Q N -5.955 113.842 119.800 -0.005 0.000 2.459 26 Q HA -0.374 4.066 4.340 -0.010 -0.106 0.314 26 Q C -1.210 174.774 176.000 -0.027 0.000 1.432 26 Q CA 0.566 56.361 55.803 -0.014 0.000 0.823 26 Q CB -2.995 25.734 28.738 -0.015 0.000 1.124 26 Q HN -0.249 7.952 8.270 0.003 0.071 0.392 27 A N -0.179 122.623 122.820 -0.031 0.000 2.336 27 A HA 0.059 4.337 4.320 -0.070 0.000 0.291 27 A C -1.042 176.496 177.584 -0.077 0.000 1.266 27 A CA -0.226 51.776 52.037 -0.059 0.000 0.891 27 A CB 1.079 20.047 19.000 -0.052 0.000 1.366 27 A HN -0.363 7.654 8.150 -0.018 0.122 0.507 28 S N -2.187 113.425 115.700 -0.148 0.000 2.694 28 S HA -0.036 4.379 4.470 -0.092 0.000 0.225 28 S C 0.126 174.695 174.600 -0.052 0.000 1.012 28 S CA 0.511 58.604 58.200 -0.179 0.000 0.896 28 S CB 0.538 63.455 63.200 -0.471 0.000 0.838 28 S HN 0.025 8.221 8.310 -0.190 0.000 0.604 29 H N 2.914 121.979 119.070 -0.010 0.000 2.998 29 H HA 0.127 4.677 4.556 -0.010 0.000 0.241 29 H C -0.807 174.511 175.328 -0.017 0.000 1.852 29 H CA 0.029 56.070 56.048 -0.012 0.000 1.419 29 H CB -1.624 28.130 29.762 -0.013 0.000 1.793 29 H HN 0.295 8.432 8.280 -0.238 0.000 0.553 30 V N 4.432 124.404 119.914 0.097 0.000 5.259 30 V HA 0.048 4.191 4.120 0.037 0.000 0.136 30 V C -1.198 174.918 176.094 0.036 0.000 0.888 30 V CA -0.549 61.779 62.300 0.046 0.000 1.412 30 V CB 1.381 33.218 31.823 0.024 0.000 2.358 30 V HN -0.326 7.876 8.190 0.092 0.044 0.398 31 S N -2.037 113.679 115.700 0.028 0.000 2.688 31 S HA -0.018 4.466 4.470 0.025 0.000 0.266 31 S C -0.866 173.745 174.600 0.018 0.000 1.061 31 S CA -0.357 57.856 58.200 0.021 0.000 0.844 31 S CB 1.073 64.280 63.200 0.012 0.000 1.103 31 S HN -0.513 7.813 8.310 0.026 0.000 0.471 32 A N 0.329 123.158 122.820 0.015 0.000 2.030 32 A HA 0.049 4.378 4.320 0.015 0.000 0.215 32 A C 1.405 178.997 177.584 0.012 0.000 1.164 32 A CA 1.748 53.793 52.037 0.014 0.000 0.697 32 A CB -0.071 18.936 19.000 0.012 0.000 0.827 32 A HN 0.586 8.744 8.150 0.014 0.000 0.457 33 K N -1.544 118.862 120.400 0.010 0.000 1.991 33 K HA -0.269 4.056 4.320 0.009 0.000 0.212 33 K C 2.006 178.612 176.600 0.010 0.000 1.049 33 K CA 2.846 59.139 56.287 0.009 0.000 0.932 33 K CB -0.303 32.200 32.500 0.006 0.000 0.717 33 K HN -0.087 8.169 8.250 0.010 0.000 0.441 34 T N -0.476 114.084 114.554 0.010 0.000 2.951 34 T HA -0.131 4.226 4.350 0.011 0.000 0.268 34 T C 0.849 175.559 174.700 0.016 0.000 1.073 34 T CA 2.874 64.980 62.100 0.011 0.000 1.134 34 T CB -0.077 68.794 68.868 0.006 0.000 0.884 34 T HN -0.429 7.816 8.240 0.009 0.000 0.479 35 R N 2.270 122.780 120.500 0.017 0.000 2.133 35 R HA -0.489 3.863 4.340 0.021 0.000 0.245 35 R C 1.866 178.181 176.300 0.026 0.000 1.137 35 R CA 3.896 60.008 56.100 0.020 0.000 0.947 35 R CB -0.210 30.101 30.300 0.018 0.000 0.865 35 R HN -0.499 7.780 8.270 0.015 0.000 0.437 36 E N -4.189 116.025 120.200 0.024 0.000 2.338 36 E HA -0.217 4.295 4.350 0.029 -0.145 0.197 36 E C 2.212 178.833 176.600 0.035 0.000 1.007 36 E CA 2.271 58.688 56.400 0.027 0.000 0.849 36 E CB -0.441 29.272 29.700 0.022 0.000 0.774 36 E HN -0.338 8.034 8.360 0.020 0.000 0.506 37 K N -0.831 119.590 120.400 0.035 0.000 2.137 37 K HA -0.159 4.190 4.320 0.049 0.000 0.202 37 K C 2.350 178.987 176.600 0.062 0.000 1.052 37 K CA 2.714 59.027 56.287 0.044 0.000 0.961 37 K CB 0.170 32.688 32.500 0.029 0.000 0.741 37 K HN -0.328 7.767 8.250 0.028 0.172 0.452 38 V N -0.187 119.758 119.914 0.051 0.000 2.358 38 V HA -0.412 3.749 4.120 0.068 0.000 0.246 38 V C 1.699 177.832 176.094 0.065 0.000 1.047 38 V CA 3.641 65.976 62.300 0.058 0.000 1.035 38 V CB -0.788 31.062 31.823 0.045 0.000 0.658 38 V HN -0.480 7.733 8.190 0.039 0.000 0.452 39 E N -1.141 119.092 120.200 0.055 0.000 2.160 39 E HA -0.353 4.031 4.350 0.057 0.000 0.195 39 E C 2.233 178.864 176.600 0.052 0.000 0.991 39 E CA 2.961 59.392 56.400 0.052 0.000 0.810 39 E CB -0.453 29.270 29.700 0.039 0.000 0.742 39 E HN -0.490 7.827 8.360 0.048 0.071 0.466 40 A N -2.114 120.745 122.820 0.065 0.000 1.969 40 A HA -0.119 4.235 4.320 0.056 0.000 0.218 40 A C 1.479 179.110 177.584 0.078 0.000 1.169 40 A CA 2.358 54.443 52.037 0.079 0.000 0.635 40 A CB -0.849 18.217 19.000 0.109 0.000 0.810 40 A HN -0.581 7.493 8.150 0.068 0.117 0.445 41 A N -1.075 121.807 122.820 0.102 0.000 1.897 41 A HA -0.256 4.019 4.320 -0.075 0.000 0.215 41 A C 1.954 179.496 177.584 -0.070 0.000 1.181 41 A CA 2.717 54.777 52.037 0.038 0.000 0.620 41 A CB -0.779 18.330 19.000 0.183 0.000 0.821 41 A HN -0.461 7.644 8.150 0.114 0.113 0.443 42 M N -2.570 117.041 119.600 0.020 0.000 2.144 42 M HA -0.465 4.093 4.480 0.130 0.000 0.260 42 M C 2.444 178.756 176.300 0.019 0.000 1.067 42 M CA 3.807 59.150 55.300 0.071 0.000 1.095 42 M CB -0.292 32.376 32.600 0.113 0.000 1.365 42 M HN -0.420 7.901 8.290 0.052 0.000 0.406 43 A N -3.650 119.162 122.820 -0.013 0.000 2.016 43 A HA -0.139 4.177 4.320 -0.007 0.000 0.217 43 A C 1.438 178.985 177.584 -0.062 0.000 1.162 43 A CA 2.049 54.073 52.037 -0.022 0.000 0.662 43 A CB -0.543 18.455 19.000 -0.004 0.000 0.812 43 A HN -0.154 7.852 8.150 -0.006 0.140 0.450 44 E N -1.006 119.107 120.200 -0.144 0.000 2.011 44 E HA -0.171 4.101 4.350 -0.130 0.000 0.191 44 E C 1.961 178.451 176.600 -0.184 0.000 0.980 44 E CA 1.477 57.750 56.400 -0.211 0.000 0.814 44 E CB 0.183 29.584 29.700 -0.498 0.000 0.775 44 E HN -0.480 7.773 8.360 -0.177 0.000 0.454 45 L N -4.210 116.873 121.223 -0.233 0.000 2.291 45 L HA -0.072 4.192 4.340 -0.126 0.000 0.214 45 L C -0.002 176.840 176.870 -0.047 0.000 1.120 45 L CA 0.406 55.161 54.840 -0.142 0.000 0.799 45 L CB 0.381 42.346 42.059 -0.157 0.000 0.925 45 L HN -0.627 7.404 8.230 -0.332 0.000 0.446 46 N N -3.363 115.325 118.700 -0.021 0.000 2.681 46 N HA -0.405 4.519 4.740 0.021 -0.171 0.265 46 N C -1.511 174.054 175.510 0.091 0.000 1.157 46 N CA 0.033 53.096 53.050 0.022 0.000 0.674 46 N CB -0.985 37.504 38.487 0.003 0.000 0.887 46 N HN -0.718 7.595 8.380 -0.048 0.038 0.557 47 Y N 1.744 122.019 120.300 -0.041 0.000 2.713 47 Y HA -0.039 4.497 4.550 -0.024 0.000 0.341 47 Y C -0.877 175.011 175.900 -0.020 0.000 1.167 47 Y CA -0.397 57.687 58.100 -0.027 0.000 1.503 47 Y CB -0.059 38.387 38.460 -0.023 0.000 1.199 47 Y HN -0.589 7.811 8.280 0.199 0.000 0.525 48 I N 10.125 130.670 120.570 -0.041 0.000 2.330 48 I HA 0.339 4.357 4.170 -0.253 0.000 0.286 48 I C -2.192 173.770 176.117 -0.259 0.000 1.025 48 I CA -4.000 57.191 61.300 -0.182 0.000 1.197 48 I CB 1.307 39.269 38.000 -0.063 0.000 1.358 48 I HN -0.092 8.204 8.210 0.145 0.000 0.467 49 P HA 0.064 4.460 4.420 -0.041 0.000 0.272 49 P C -0.950 176.280 177.300 -0.116 0.000 1.240 49 P CA -0.930 61.993 63.100 -0.295 0.000 0.791 49 P CB 0.612 32.053 31.700 -0.431 0.000 0.978 50 N N 0.582 119.263 118.700 -0.033 0.000 2.434 50 N HA 0.043 4.767 4.740 -0.026 0.000 0.272 50 N C 1.018 176.511 175.510 -0.028 0.000 1.040 50 N CA -0.540 52.499 53.050 -0.019 0.000 0.956 50 N CB 1.078 39.571 38.487 0.010 0.000 1.108 50 N HN 0.287 8.672 8.380 0.009 0.000 0.481 51 R N 4.365 124.845 120.500 -0.032 0.000 2.189 51 R HA -0.197 4.122 4.340 -0.035 0.000 0.218 51 R C 1.304 177.594 176.300 -0.016 0.000 1.074 51 R CA 2.697 58.779 56.100 -0.029 0.000 0.991 51 R CB -0.023 30.259 30.300 -0.030 0.000 0.883 51 R HN 0.599 8.849 8.270 -0.033 0.000 0.457 52 V N 0.010 119.918 119.914 -0.009 0.000 2.379 52 V HA -0.263 3.854 4.120 -0.004 0.000 0.245 52 V C 1.511 177.606 176.094 0.001 0.000 1.044 52 V CA 2.964 65.262 62.300 -0.003 0.000 1.036 52 V CB -0.952 30.871 31.823 -0.000 0.000 0.664 52 V HN -0.215 7.934 8.190 -0.010 0.034 0.453 53 A N -0.492 122.330 122.820 0.004 0.000 1.877 53 A HA -0.204 4.123 4.320 0.012 0.000 0.216 53 A C 2.432 180.019 177.584 0.006 0.000 1.186 53 A CA 3.346 55.388 52.037 0.009 0.000 0.620 53 A CB -0.967 18.043 19.000 0.017 0.000 0.822 53 A HN 0.085 8.237 8.150 0.004 0.000 0.443 54 Q N -2.207 117.592 119.800 -0.000 0.000 2.226 54 Q HA -0.322 4.018 4.340 0.001 0.000 0.204 54 Q C 2.369 178.367 176.000 -0.003 0.000 0.975 54 Q CA 3.022 58.823 55.803 -0.004 0.000 0.866 54 Q CB -0.159 28.570 28.738 -0.015 0.000 0.915 54 Q HN -0.393 7.875 8.270 -0.004 0.000 0.440 55 Q N -2.288 117.510 119.800 -0.003 0.000 2.134 55 Q HA -0.194 4.144 4.340 -0.004 0.000 0.195 55 Q C 1.646 177.647 176.000 0.001 0.000 0.958 55 Q CA 2.085 57.886 55.803 -0.003 0.000 0.840 55 Q CB 0.209 28.945 28.738 -0.005 0.000 0.918 55 Q HN -0.624 7.498 8.270 -0.004 0.146 0.467 56 L N -1.516 119.709 121.223 0.003 0.000 2.017 56 L HA -0.208 4.135 4.340 0.004 0.000 0.208 56 L C 0.987 177.861 176.870 0.008 0.000 1.073 56 L CA 2.310 57.153 54.840 0.006 0.000 0.745 56 L CB 0.010 42.073 42.059 0.007 0.000 0.894 56 L HN -0.092 8.140 8.230 0.003 0.000 0.432 57 A N -3.798 119.028 122.820 0.010 0.000 2.072 57 A HA 0.047 4.376 4.320 0.014 0.000 0.216 57 A C 1.983 179.574 177.584 0.012 0.000 1.156 57 A CA 1.241 53.286 52.037 0.013 0.000 0.701 57 A CB 0.129 19.139 19.000 0.017 0.000 0.816 57 A HN -0.463 7.692 8.150 0.009 0.000 0.458 58 G N -1.834 106.971 108.800 0.008 0.000 3.211 58 G HA2 -0.200 3.764 3.960 0.006 0.000 0.235 58 G HA3 -0.200 3.898 3.960 0.002 -0.137 0.235 58 G C -0.477 174.425 174.900 0.004 0.000 1.032 58 G CA -0.324 44.779 45.100 0.005 0.000 1.819 58 G HN -0.153 7.999 8.290 0.006 0.142 0.590 59 K N 0.015 120.419 120.400 0.007 0.000 7.525 59 K HA -0.406 3.919 4.320 0.009 0.000 0.614 59 K C -0.689 175.913 176.600 0.005 0.000 2.593 59 K CA 0.639 56.930 56.287 0.007 0.000 1.986 59 K CB 0.144 32.648 32.500 0.006 0.000 1.989 59 K HN -0.026 8.099 8.250 0.010 0.132 0.290 60 Q N 2.181 121.984 119.800 0.005 0.000 2.454 60 Q HA 0.062 4.404 4.340 0.004 0.000 0.247 60 Q C -0.125 175.877 176.000 0.003 0.000 1.028 60 Q CA 0.013 55.819 55.803 0.004 0.000 0.910 60 Q CB 0.832 29.573 28.738 0.005 0.000 1.276 60 Q HN 0.081 8.355 8.270 0.007 0.000 0.489 61 S N 0.231 115.932 115.700 0.002 0.000 2.545 61 S HA 0.017 4.488 4.470 0.001 0.000 0.275 61 S C -0.266 174.335 174.600 0.002 0.000 1.299 61 S CA -0.317 57.884 58.200 0.001 0.000 1.048 61 S CB 0.232 63.432 63.200 0.000 0.000 0.938 61 S HN 0.007 8.318 8.310 0.002 0.000 0.496 62 L N 0.000 121.224 121.223 0.001 0.000 0.000 62 L HA 0.000 4.341 4.340 0.002 0.000 0.000 62 L CA 0.000 54.841 54.840 0.002 0.000 0.000 62 L CB 0.000 42.060 42.059 0.002 0.000 0.000 62 L HN 0.000 8.231 8.230 0.001 0.000 0.000