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 1osl_1_B 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 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 K N 5.800 126.215 120.400 0.025 0.000 2.484 2 K HA 0.488 4.833 4.320 0.042 0.000 0.226 2 K C -1.428 175.197 176.600 0.041 0.000 1.031 2 K CA -1.882 54.427 56.287 0.037 0.000 1.026 2 K CB 0.047 32.570 32.500 0.038 0.000 1.412 2 K HN 0.231 8.494 8.250 0.022 0.000 0.492 3 P HA -0.070 4.367 4.420 0.029 0.000 0.214 3 P C -1.488 175.847 177.300 0.059 0.000 1.162 3 P CA 0.205 63.330 63.100 0.043 0.000 0.871 3 P CB 0.453 32.176 31.700 0.039 0.000 0.783 4 V N -3.484 116.492 119.914 0.104 0.000 2.789 4 V HA 0.146 4.442 4.120 0.077 -0.129 0.311 4 V C -1.050 175.149 176.094 0.175 0.000 1.073 4 V CA -1.646 60.731 62.300 0.128 0.000 0.921 4 V CB 4.045 35.973 31.823 0.176 0.000 1.009 4 V HN -0.706 7.554 8.190 0.116 0.000 0.426 5 T N 1.965 116.589 114.554 0.117 0.000 2.932 5 T HA 0.416 4.877 4.350 0.185 0.000 0.289 5 T C 0.539 175.258 174.700 0.032 0.000 1.039 5 T CA -2.067 60.111 62.100 0.130 0.000 1.024 5 T CB 2.381 71.329 68.868 0.134 0.000 1.090 5 T HN 0.411 9.048 8.240 0.082 -0.348 0.496 6 L N 2.942 124.208 121.223 0.072 0.000 2.261 6 L HA -0.324 3.652 4.340 -0.606 0.000 0.216 6 L C 0.658 177.644 176.870 0.192 0.000 1.114 6 L CA 2.990 57.775 54.840 -0.091 0.000 0.777 6 L CB -0.074 41.938 42.059 -0.079 0.000 0.910 6 L HN 0.627 8.972 8.230 0.191 0.000 0.440 7 Y N -3.386 117.091 120.300 0.295 0.000 2.224 7 Y HA -0.383 4.402 4.550 0.392 0.000 0.289 7 Y C 1.784 177.730 175.900 0.076 0.000 1.146 7 Y CA 2.000 60.224 58.100 0.205 0.000 1.182 7 Y CB -1.011 37.464 38.460 0.025 0.000 0.983 7 Y HN -0.096 8.328 8.280 0.321 0.049 0.524 8 D N -0.568 119.945 120.400 0.187 0.000 2.117 8 D HA -0.255 4.438 4.640 0.088 0.000 0.198 8 D C 2.556 178.892 176.300 0.060 0.000 0.982 8 D CA 4.025 58.073 54.000 0.080 0.000 0.828 8 D CB -0.133 40.684 40.800 0.028 0.000 0.967 8 D HN -0.268 8.058 8.370 0.175 0.149 0.464 9 V N -0.115 119.780 119.914 -0.031 0.000 2.358 9 V HA -0.479 3.684 4.120 0.070 0.000 0.246 9 V C 1.866 177.995 176.094 0.058 0.000 1.047 9 V CA 3.572 65.858 62.300 -0.024 0.000 1.035 9 V CB -0.769 30.900 31.823 -0.255 0.000 0.658 9 V HN -0.744 7.381 8.190 -0.109 0.000 0.452 10 A N 0.052 122.909 122.820 0.061 0.000 1.883 10 A HA -0.366 3.980 4.320 0.043 0.000 0.217 10 A C 2.201 179.845 177.584 0.100 0.000 1.186 10 A CA 3.493 55.587 52.037 0.095 0.000 0.624 10 A CB -0.680 18.447 19.000 0.212 0.000 0.822 10 A HN 0.092 8.197 8.150 0.062 0.083 0.444 11 E N -1.218 119.053 120.200 0.119 0.000 2.047 11 E HA -0.301 4.084 4.350 0.059 0.000 0.191 11 E C 2.554 179.220 176.600 0.110 0.000 0.987 11 E CA 2.728 59.181 56.400 0.088 0.000 0.799 11 E CB -0.121 29.620 29.700 0.069 0.000 0.752 11 E HN -0.079 8.264 8.360 0.142 0.102 0.449 12 Y N -0.455 119.846 120.300 0.002 0.000 2.315 12 Y HA -0.322 4.228 4.550 -0.001 0.000 0.288 12 Y C 0.776 176.675 175.900 -0.002 0.000 1.154 12 Y CA 2.527 60.626 58.100 -0.002 0.000 1.229 12 Y CB -0.044 38.414 38.460 -0.004 0.000 0.980 12 Y HN -0.138 8.287 8.280 0.241 0.000 0.540 13 A N -5.208 117.604 122.820 -0.015 0.000 2.030 13 A HA 0.012 4.217 4.320 -0.193 0.000 0.215 13 A C -0.886 176.652 177.584 -0.076 0.000 1.164 13 A CA 0.382 52.366 52.037 -0.090 0.000 0.697 13 A CB 1.401 20.389 19.000 -0.021 0.000 0.827 13 A HN -0.271 7.784 8.150 0.081 0.144 0.457 14 G N -3.527 105.255 108.800 -0.031 0.000 2.165 14 G HA2 -0.230 3.786 3.960 -0.010 0.000 0.226 14 G HA3 -0.230 3.705 3.960 -0.042 0.000 0.226 14 G C -1.008 173.890 174.900 -0.004 0.000 1.035 14 G CA 0.012 45.099 45.100 -0.022 0.000 0.744 14 G HN -0.038 8.150 8.290 0.002 0.103 0.501 15 V N -5.068 114.855 119.914 0.014 0.000 3.007 15 V HA 0.414 4.546 4.120 0.020 0.000 0.311 15 V C -1.667 174.463 176.094 0.059 0.000 1.120 15 V CA -2.913 59.402 62.300 0.025 0.000 0.980 15 V CB 3.175 35.004 31.823 0.010 0.000 1.033 15 V HN -0.160 7.941 8.190 0.024 0.103 0.429 16 S N 2.845 118.586 115.700 0.069 0.000 2.560 16 S HA -0.131 4.425 4.470 0.144 0.000 0.276 16 S C 0.556 175.258 174.600 0.170 0.000 1.350 16 S CA 1.102 59.377 58.200 0.125 0.000 1.024 16 S CB 0.862 64.126 63.200 0.105 0.000 0.864 16 S HN -0.308 8.032 8.310 0.049 0.000 0.536 17 Y N 4.846 125.227 120.300 0.134 0.000 2.070 17 Y HA -0.410 4.208 4.550 0.113 0.000 0.280 17 Y C 1.409 177.329 175.900 0.034 0.000 1.148 17 Y CA 4.157 62.326 58.100 0.114 0.000 1.125 17 Y CB 0.004 38.556 38.460 0.154 0.000 0.975 17 Y HN 0.574 9.110 8.280 0.426 0.000 0.492 18 Q N -5.123 114.740 119.800 0.104 0.000 2.515 18 Q HA -0.151 4.071 4.340 -0.198 0.000 0.214 18 Q C 1.433 177.418 176.000 -0.024 0.000 0.971 18 Q CA 1.948 57.737 55.803 -0.023 0.000 0.952 18 Q CB -1.579 27.210 28.738 0.086 0.000 0.999 18 Q HN 0.544 9.003 8.270 0.315 0.000 0.524 19 T N 2.530 117.080 114.554 -0.007 0.000 2.668 19 T HA -0.272 4.081 4.350 0.006 0.000 0.258 19 T C 1.464 176.138 174.700 -0.043 0.000 1.051 19 T CA 4.755 66.851 62.100 -0.006 0.000 1.155 19 T CB 0.073 68.948 68.868 0.011 0.000 0.864 19 T HN -0.200 7.891 8.240 0.025 0.164 0.413 20 V N 1.149 121.017 119.914 -0.077 0.000 2.453 20 V HA -0.238 3.845 4.120 -0.061 0.000 0.247 20 V C 1.230 177.225 176.094 -0.164 0.000 1.048 20 V CA 2.909 65.147 62.300 -0.102 0.000 1.049 20 V CB -0.149 31.613 31.823 -0.100 0.000 0.672 20 V HN -0.607 7.544 8.190 -0.066 0.000 0.457 21 S N 0.974 116.489 115.700 -0.309 0.000 2.399 21 S HA -0.438 3.834 4.470 -0.330 0.000 0.231 21 S C 1.633 176.136 174.600 -0.161 0.000 1.022 21 S CA 4.344 62.325 58.200 -0.364 0.000 0.983 21 S CB -0.307 62.470 63.200 -0.704 0.000 0.803 21 S HN 0.609 8.577 8.310 -0.365 0.123 0.480 22 R N 0.717 121.154 120.500 -0.106 0.000 2.115 22 R HA -0.205 4.118 4.340 -0.029 0.000 0.230 22 R C 1.480 177.764 176.300 -0.027 0.000 1.111 22 R CA 3.049 59.125 56.100 -0.039 0.000 0.976 22 R CB -0.508 29.787 30.300 -0.009 0.000 0.870 22 R HN -0.086 7.994 8.270 -0.118 0.119 0.445 23 V N 0.268 120.159 119.914 -0.038 0.000 2.307 23 V HA -0.328 3.783 4.120 -0.014 0.000 0.245 23 V C 2.841 178.926 176.094 -0.016 0.000 1.045 23 V CA 3.591 65.877 62.300 -0.023 0.000 1.024 23 V CB -0.550 31.259 31.823 -0.024 0.000 0.651 23 V HN -0.623 7.389 8.190 -0.059 0.142 0.449 24 V N -1.316 118.585 119.914 -0.022 0.000 2.759 24 V HA -0.396 3.738 4.120 0.024 0.000 0.256 24 V C 0.860 176.953 176.094 -0.001 0.000 1.080 24 V CA 3.211 65.515 62.300 0.006 0.000 1.101 24 V CB -0.341 31.502 31.823 0.034 0.000 0.698 24 V HN 0.523 8.504 8.190 -0.051 0.178 0.477 25 N N -4.623 114.069 118.700 -0.014 0.000 2.325 25 N HA 0.004 4.743 4.740 -0.002 0.000 0.182 25 N C -0.231 175.278 175.510 -0.003 0.000 1.088 25 N CA 1.151 54.197 53.050 -0.007 0.000 0.879 25 N CB 1.212 39.694 38.487 -0.008 0.000 0.983 25 N HN -0.478 7.707 8.380 -0.025 0.180 0.471 26 Q N -6.042 113.754 119.800 -0.006 0.000 7.202 26 Q HA -0.064 4.268 4.340 -0.012 0.000 0.338 26 Q C -0.930 175.059 176.000 -0.019 0.000 0.933 26 Q CA 0.136 55.933 55.803 -0.010 0.000 0.563 26 Q CB 0.705 29.439 28.738 -0.005 0.000 0.472 26 Q HN -0.648 7.459 8.270 -0.008 0.158 0.823 27 A N 2.098 124.911 122.820 -0.011 0.000 2.687 27 A HA -0.370 3.979 4.320 0.006 -0.025 0.299 27 A C -0.217 177.339 177.584 -0.047 0.000 1.497 27 A CA 0.949 52.978 52.037 -0.013 0.000 0.751 27 A CB -1.059 17.932 19.000 -0.014 0.000 1.048 27 A HN 0.415 8.564 8.150 -0.002 0.000 0.464 28 S N -3.254 112.396 115.700 -0.084 0.000 2.522 28 S HA -0.190 4.165 4.470 -0.191 0.000 0.227 28 S C -0.815 173.509 174.600 -0.461 0.000 0.986 28 S CA 1.053 59.106 58.200 -0.246 0.000 0.929 28 S CB 0.426 63.461 63.200 -0.276 0.000 0.769 28 S HN 0.236 8.524 8.310 -0.038 0.000 0.529 29 H N 1.626 120.693 119.070 -0.004 0.000 2.761 29 H HA 0.355 4.909 4.556 -0.002 0.000 0.263 29 H C -2.015 173.311 175.328 -0.004 0.000 1.292 29 H CA -1.029 55.017 56.048 -0.003 0.000 1.540 29 H CB 0.101 29.862 29.762 -0.002 0.000 1.569 29 H HN -0.055 8.172 8.280 0.018 0.064 0.510 30 V N -0.932 119.020 119.914 0.064 0.000 3.121 30 V HA 0.221 4.370 4.120 0.048 0.000 0.308 30 V C -1.777 174.330 176.094 0.022 0.000 1.492 30 V CA -1.606 60.717 62.300 0.039 0.000 1.034 30 V CB 2.397 34.230 31.823 0.018 0.000 1.066 30 V HN -0.482 7.726 8.190 0.030 0.000 0.472 31 S N -0.882 114.826 115.700 0.013 0.000 2.739 31 S HA 0.355 4.830 4.470 0.007 0.000 0.306 31 S C 0.320 174.920 174.600 -0.000 0.000 1.115 31 S CA -1.105 57.099 58.200 0.007 0.000 0.985 31 S CB 2.643 65.847 63.200 0.007 0.000 1.133 31 S HN -0.201 8.116 8.310 0.012 0.000 0.541 32 A N 1.464 124.283 122.820 -0.002 0.000 1.832 32 A HA -0.147 4.170 4.320 -0.005 0.000 0.214 32 A C 1.677 179.258 177.584 -0.005 0.000 1.200 32 A CA 2.759 54.794 52.037 -0.004 0.000 0.610 32 A CB -0.816 18.181 19.000 -0.004 0.000 0.842 32 A HN 0.509 8.659 8.150 -0.001 0.000 0.444 33 K N -3.173 117.223 120.400 -0.006 0.000 2.127 33 K HA -0.312 4.002 4.320 -0.011 0.000 0.208 33 K C 2.182 178.775 176.600 -0.012 0.000 1.047 33 K CA 2.941 59.222 56.287 -0.010 0.000 0.927 33 K CB -0.924 31.569 32.500 -0.011 0.000 0.716 33 K HN 0.236 8.483 8.250 -0.005 0.000 0.450 34 T N 1.776 116.325 114.554 -0.008 0.000 2.674 34 T HA -0.356 3.986 4.350 -0.012 0.000 0.265 34 T C 1.636 176.331 174.700 -0.009 0.000 1.039 34 T CA 5.867 67.962 62.100 -0.009 0.000 1.150 34 T CB -0.379 68.487 68.868 -0.004 0.000 0.864 34 T HN -0.359 7.855 8.240 -0.006 0.022 0.427 35 R N 0.690 121.187 120.500 -0.006 0.000 2.081 35 R HA -0.355 3.983 4.340 -0.003 0.000 0.235 35 R C 2.402 178.702 176.300 0.001 0.000 1.131 35 R CA 3.755 59.854 56.100 -0.003 0.000 0.960 35 R CB -0.280 30.018 30.300 -0.003 0.000 0.856 35 R HN -0.473 7.794 8.270 -0.005 0.000 0.436 36 E N -0.983 119.216 120.200 -0.003 0.000 2.150 36 E HA -0.279 4.074 4.350 0.005 0.000 0.193 36 E C 2.583 179.180 176.600 -0.005 0.000 0.985 36 E CA 2.885 59.285 56.400 -0.001 0.000 0.814 36 E CB -0.522 29.175 29.700 -0.005 0.000 0.752 36 E HN -0.379 7.965 8.360 -0.005 0.013 0.466 37 K N -0.310 120.080 120.400 -0.016 0.000 2.062 37 K HA -0.253 4.039 4.320 -0.047 0.000 0.205 37 K C 2.381 178.970 176.600 -0.018 0.000 1.051 37 K CA 3.728 59.995 56.287 -0.034 0.000 0.941 37 K CB 0.056 32.529 32.500 -0.044 0.000 0.719 37 K HN -0.239 7.884 8.250 -0.015 0.118 0.440 38 V N -1.358 118.553 119.914 -0.005 0.000 2.358 38 V HA -0.325 3.801 4.120 0.010 0.000 0.246 38 V C 1.483 177.601 176.094 0.039 0.000 1.047 38 V CA 3.569 65.874 62.300 0.008 0.000 1.035 38 V CB -0.492 31.326 31.823 -0.009 0.000 0.658 38 V HN 0.127 8.312 8.190 -0.008 0.000 0.452 39 E N 0.596 120.818 120.200 0.037 0.000 2.085 39 E HA -0.429 3.963 4.350 0.069 0.000 0.194 39 E C 2.115 178.759 176.600 0.073 0.000 0.994 39 E CA 3.274 59.707 56.400 0.054 0.000 0.801 39 E CB -0.239 29.483 29.700 0.036 0.000 0.743 39 E HN 0.179 8.442 8.360 0.021 0.110 0.453 40 A N -0.734 122.122 122.820 0.059 0.000 1.858 40 A HA -0.311 4.059 4.320 0.083 0.000 0.216 40 A C 1.631 179.322 177.584 0.180 0.000 1.190 40 A CA 3.143 55.230 52.037 0.083 0.000 0.617 40 A CB -0.693 18.323 19.000 0.028 0.000 0.827 40 A HN -0.195 7.794 8.150 0.034 0.181 0.443 41 A N -0.847 122.087 122.820 0.190 0.000 1.873 41 A HA -0.423 4.494 4.320 0.995 0.000 0.218 41 A C 1.876 179.632 177.584 0.287 0.000 1.193 41 A CA 3.313 55.627 52.037 0.461 0.000 0.629 41 A CB -0.457 18.727 19.000 0.306 0.000 0.826 41 A HN 0.088 8.180 8.150 0.085 0.108 0.447 42 M N -4.250 115.447 119.600 0.162 0.000 2.213 42 M HA -0.362 4.188 4.480 0.118 0.000 0.263 42 M C 1.455 177.859 176.300 0.172 0.000 1.062 42 M CA 3.040 58.441 55.300 0.168 0.000 1.105 42 M CB -0.052 32.706 32.600 0.263 0.000 1.385 42 M HN 0.224 8.594 8.290 0.134 0.000 0.417 43 A N -1.178 121.727 122.820 0.142 0.000 1.897 43 A HA -0.252 4.124 4.320 0.094 0.000 0.215 43 A C 2.565 180.200 177.584 0.086 0.000 1.181 43 A CA 2.331 54.431 52.037 0.105 0.000 0.620 43 A CB -0.047 19.007 19.000 0.090 0.000 0.821 43 A HN -0.427 7.674 8.150 0.149 0.138 0.443 44 E N -1.677 118.588 120.200 0.109 0.000 2.072 44 E HA -0.235 4.147 4.350 0.053 0.000 0.191 44 E C 2.081 178.641 176.600 -0.067 0.000 0.985 44 E CA 2.149 58.578 56.400 0.048 0.000 0.801 44 E CB 0.003 29.788 29.700 0.143 0.000 0.750 44 E HN -0.245 8.222 8.360 0.178 0.000 0.452 45 L N -4.155 117.001 121.223 -0.112 0.000 2.599 45 L HA 0.016 4.255 4.340 -0.169 0.000 0.230 45 L C 0.606 177.481 176.870 0.009 0.000 1.141 45 L CA -0.444 54.325 54.840 -0.119 0.000 0.877 45 L CB -0.545 41.419 42.059 -0.158 0.000 1.009 45 L HN -0.169 8.020 8.230 -0.068 0.000 0.447 46 N N -2.145 116.583 118.700 0.047 0.000 1.771 46 N HA -0.475 4.298 4.740 0.054 0.000 0.215 46 N C -0.451 175.140 175.510 0.136 0.000 0.901 46 N CA 2.393 55.483 53.050 0.066 0.000 4.070 46 N CB -0.696 37.811 38.487 0.034 0.000 0.698 46 N HN -0.755 7.429 8.380 0.041 0.220 0.274 47 Y N -0.935 119.360 120.300 -0.008 0.000 2.734 47 Y HA -0.306 4.248 4.550 0.006 0.000 0.086 47 Y C -1.667 174.236 175.900 0.005 0.000 1.850 47 Y CA 0.153 58.255 58.100 0.004 0.000 1.222 47 Y CB -0.950 37.519 38.460 0.014 0.000 1.866 47 Y HN 0.017 8.291 8.280 0.172 0.109 0.293 48 I N 1.826 122.358 120.570 -0.065 0.000 2.720 48 I HA 0.368 4.436 4.170 -0.169 0.000 0.287 48 I C -0.887 174.993 176.117 -0.396 0.000 1.090 48 I CA -3.195 57.997 61.300 -0.180 0.000 1.384 48 I CB -0.515 37.454 38.000 -0.053 0.000 1.420 48 I HN -0.199 8.085 8.210 0.123 0.000 0.575 49 P HA 0.130 4.304 4.420 -0.410 0.000 0.238 49 P C -1.842 175.371 177.300 -0.144 0.000 1.714 49 P CA 0.055 62.992 63.100 -0.273 0.000 0.908 49 P CB -1.956 29.642 31.700 -0.170 0.000 1.893 50 N N 0.132 118.769 118.700 -0.104 0.000 2.732 50 N HA 0.154 4.891 4.740 -0.005 0.000 0.235 50 N C 0.146 175.706 175.510 0.084 0.000 1.466 50 N CA -0.738 52.310 53.050 -0.003 0.000 0.751 50 N CB 0.759 39.246 38.487 -0.000 0.000 1.317 50 N HN 0.126 8.315 8.380 -0.164 0.093 0.525 51 R N 0.961 121.544 120.500 0.137 0.000 2.073 51 R HA -0.093 4.422 4.340 0.291 0.000 0.229 51 R C 0.357 176.729 176.300 0.120 0.000 1.120 51 R CA 2.664 58.896 56.100 0.219 0.000 0.967 51 R CB -0.711 29.757 30.300 0.280 0.000 0.862 51 R HN 0.395 8.721 8.270 0.094 0.000 0.436 52 C N -2.394 116.954 119.300 0.080 0.000 4.528 52 C HA 0.320 4.800 4.460 0.033 0.000 0.143 52 C C -1.196 173.813 174.990 0.032 0.000 2.209 52 C CA -1.416 57.629 59.018 0.044 0.000 1.389 52 C CB 0.957 28.718 27.740 0.036 0.000 2.055 52 C HN 0.053 8.329 8.230 0.077 0.000 0.408 53 A N -0.489 122.345 122.820 0.023 0.000 2.893 53 A HA 0.348 4.955 4.320 0.018 -0.276 0.298 53 A C -1.141 176.449 177.584 0.010 0.000 1.227 53 A CA -0.148 51.899 52.037 0.016 0.000 0.845 53 A CB 0.018 19.026 19.000 0.013 0.000 1.430 53 A HN -0.298 7.866 8.150 0.023 0.000 0.493 54 Q N 3.864 123.669 119.800 0.007 0.000 2.084 54 Q HA -0.184 4.157 4.340 0.003 0.000 0.194 54 Q C 0.527 176.527 176.000 -0.000 0.000 0.969 54 Q CA 1.838 57.642 55.803 0.001 0.000 0.829 54 Q CB 0.934 29.669 28.738 -0.004 0.000 0.904 54 Q HN 0.683 9.378 8.270 0.009 -0.419 0.464 55 Q N -3.084 116.715 119.800 -0.001 0.000 2.086 55 Q HA 0.199 4.539 4.340 -0.001 0.000 0.220 55 Q C -1.361 174.639 176.000 0.000 0.000 0.792 55 Q CA -0.502 55.300 55.803 -0.002 0.000 1.062 55 Q CB 1.549 30.284 28.738 -0.006 0.000 1.198 55 Q HN 0.240 8.509 8.270 -0.002 0.000 0.466 56 L N -0.348 120.877 121.223 0.004 0.000 2.676 56 L HA 0.293 4.636 4.340 0.006 0.000 0.262 56 L C -2.748 174.129 176.870 0.011 0.000 0.932 56 L CA 0.397 55.241 54.840 0.007 0.000 0.932 56 L CB 3.148 45.211 42.059 0.007 0.000 1.355 56 L HN -0.366 7.867 8.230 0.005 0.000 0.421 57 A N 3.050 125.877 122.820 0.010 0.000 2.470 57 A HA 0.485 4.813 4.320 0.015 0.000 0.271 57 A C -0.758 176.833 177.584 0.012 0.000 1.269 57 A CA -0.914 51.130 52.037 0.012 0.000 0.828 57 A CB 1.924 20.929 19.000 0.009 0.000 1.374 57 A HN 0.303 8.458 8.150 0.008 0.000 0.454 58 G N -1.627 107.180 108.800 0.012 0.000 2.841 58 G HA2 -0.100 3.865 3.960 0.009 0.000 0.684 58 G HA3 -0.100 3.867 3.960 0.011 0.000 0.684 58 G C -2.041 172.867 174.900 0.014 0.000 1.273 58 G CA -0.545 44.561 45.100 0.011 0.000 0.811 58 G HN -0.003 8.294 8.290 0.011 0.000 0.631 59 K N -0.858 119.549 120.400 0.012 0.000 2.572 59 K HA 0.351 4.681 4.320 0.017 0.000 0.263 59 K C -1.778 174.828 176.600 0.011 0.000 0.932 59 K CA -0.806 55.490 56.287 0.014 0.000 0.838 59 K CB 1.213 33.722 32.500 0.015 0.000 1.366 59 K HN -0.112 8.144 8.250 0.010 0.000 0.425 60 Q N 1.846 121.653 119.800 0.011 0.000 2.534 60 Q HA 0.558 4.902 4.340 0.007 0.000 0.290 60 Q C -1.764 174.240 176.000 0.007 0.000 0.991 60 Q CA -0.973 54.834 55.803 0.008 0.000 0.783 60 Q CB 2.954 31.696 28.738 0.007 0.000 1.470 60 Q HN 0.721 8.999 8.270 0.014 0.000 0.406 61 S N 0.001 115.704 115.700 0.004 0.000 2.776 61 S HA 0.656 5.128 4.470 0.002 0.000 0.292 61 S C -1.333 173.268 174.600 0.000 0.000 1.187 61 S CA -0.667 57.534 58.200 0.002 0.000 0.834 61 S CB 1.066 64.266 63.200 0.001 0.000 1.199 61 S HN 0.577 8.890 8.310 0.004 0.000 0.514 62 L N 0.000 121.222 121.223 -0.002 0.000 0.000 62 L HA 0.000 4.338 4.340 -0.004 0.000 0.000 62 L CA 0.000 54.839 54.840 -0.003 0.000 0.000 62 L CB 0.000 42.058 42.059 -0.002 0.000 0.000 62 L HN 0.000 8.228 8.230 -0.003 0.000 0.000