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 2kej_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 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 2.039 122.439 120.400 -0.001 0.000 2.063 2 K HA 0.366 4.680 4.320 -0.009 0.000 0.204 2 K C -1.767 174.830 176.600 -0.005 0.000 1.039 2 K CA 0.660 56.942 56.287 -0.008 0.000 0.957 2 K CB -0.849 31.640 32.500 -0.017 0.000 0.764 2 K HN 0.013 8.262 8.250 -0.002 0.000 0.447 3 P HA -0.011 4.379 4.420 -0.050 0.000 0.264 3 P C -0.838 176.482 177.300 0.034 0.000 1.537 3 P CA -0.106 62.984 63.100 -0.017 0.000 1.189 3 P CB -1.423 30.260 31.700 -0.027 0.000 1.687 4 V N 0.574 120.535 119.914 0.078 0.000 3.134 4 V HA 0.397 4.579 4.120 0.104 0.000 0.313 4 V C -0.052 176.182 176.094 0.233 0.000 1.069 4 V CA -2.972 59.407 62.300 0.132 0.000 1.048 4 V CB 2.224 34.119 31.823 0.119 0.000 1.119 4 V HN -0.320 7.912 8.190 0.071 0.000 0.461 5 T N -3.936 110.756 114.554 0.231 0.000 2.816 5 T HA 0.248 4.790 4.350 0.320 0.000 0.282 5 T C 1.196 176.038 174.700 0.236 0.000 0.993 5 T CA -2.001 60.275 62.100 0.293 0.000 0.994 5 T CB 2.077 71.150 68.868 0.342 0.000 1.025 5 T HN 0.043 8.728 8.240 0.187 -0.333 0.529 6 L N 0.361 121.664 121.223 0.133 0.000 2.291 6 L HA -0.212 3.930 4.340 -0.331 0.000 0.214 6 L C 2.072 178.955 176.870 0.021 0.000 1.120 6 L CA 2.694 57.449 54.840 -0.141 0.000 0.799 6 L CB -0.162 41.697 42.059 -0.333 0.000 0.925 6 L HN 0.525 8.877 8.230 0.205 0.000 0.446 7 Y N -1.066 119.378 120.300 0.240 0.000 2.200 7 Y HA -0.470 4.250 4.550 0.284 0.000 0.290 7 Y C 2.219 178.186 175.900 0.112 0.000 1.137 7 Y CA 3.628 61.833 58.100 0.174 0.000 1.163 7 Y CB -0.963 37.517 38.460 0.033 0.000 0.988 7 Y HN -0.092 8.337 8.280 0.300 0.031 0.518 8 D N -0.435 120.120 120.400 0.260 0.000 2.123 8 D HA -0.295 4.448 4.640 0.173 0.000 0.196 8 D C 2.383 178.770 176.300 0.145 0.000 0.992 8 D CA 3.783 57.889 54.000 0.177 0.000 0.833 8 D CB -0.476 40.415 40.800 0.151 0.000 0.954 8 D HN -0.498 7.970 8.370 0.300 0.082 0.455 9 V N 0.531 120.497 119.914 0.087 0.000 2.358 9 V HA -0.532 3.624 4.120 0.061 0.000 0.246 9 V C 1.518 177.652 176.094 0.067 0.000 1.047 9 V CA 4.916 67.237 62.300 0.036 0.000 1.035 9 V CB 0.001 31.758 31.823 -0.111 0.000 0.658 9 V HN -0.589 7.562 8.190 0.074 0.083 0.452 10 A N -0.273 122.580 122.820 0.055 0.000 1.892 10 A HA -0.411 3.921 4.320 0.020 0.000 0.218 10 A C 1.926 179.571 177.584 0.101 0.000 1.188 10 A CA 3.468 55.547 52.037 0.069 0.000 0.631 10 A CB -0.992 18.085 19.000 0.128 0.000 0.822 10 A HN 0.309 8.310 8.150 0.052 0.180 0.447 11 E N -1.326 118.953 120.200 0.133 0.000 2.031 11 E HA -0.290 4.112 4.350 0.087 0.000 0.193 11 E C 3.035 179.701 176.600 0.110 0.000 0.994 11 E CA 2.786 59.254 56.400 0.114 0.000 0.800 11 E CB -0.229 29.546 29.700 0.125 0.000 0.752 11 E HN -0.353 8.100 8.360 0.155 0.000 0.447 12 Y N 1.344 121.664 120.300 0.033 0.000 2.128 12 Y HA -0.414 4.151 4.550 0.024 0.000 0.284 12 Y C 1.537 177.446 175.900 0.015 0.000 1.154 12 Y CA 2.857 60.971 58.100 0.024 0.000 1.149 12 Y CB 0.205 38.680 38.460 0.026 0.000 0.976 12 Y HN -0.577 7.866 8.280 0.271 0.000 0.505 13 A N -5.465 117.477 122.820 0.203 0.000 2.067 13 A HA -0.187 4.220 4.320 0.145 0.000 0.219 13 A C 0.307 177.909 177.584 0.031 0.000 1.158 13 A CA 0.713 52.818 52.037 0.112 0.000 0.661 13 A CB 0.370 19.419 19.000 0.081 0.000 0.801 13 A HN -0.336 7.946 8.150 0.219 0.000 0.452 14 G N -0.932 107.879 108.800 0.018 0.000 2.326 14 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.286 14 G HA3 -0.222 3.726 3.960 -0.020 0.000 0.286 14 G C -1.080 173.826 174.900 0.010 0.000 1.096 14 G CA 0.339 45.438 45.100 -0.001 0.000 1.003 14 G HN -0.360 7.788 8.290 0.040 0.166 0.503 15 V N -4.800 115.127 119.914 0.023 0.000 3.069 15 V HA 1.006 5.135 4.120 0.014 0.000 0.312 15 V C -1.776 174.339 176.094 0.035 0.000 1.369 15 V CA -2.602 59.709 62.300 0.019 0.000 1.047 15 V CB 2.542 34.368 31.823 0.005 0.000 1.098 15 V HN -0.372 7.839 8.190 0.034 0.000 0.473 16 S N -0.846 114.873 115.700 0.031 0.000 2.690 16 S HA 0.246 4.766 4.470 0.084 0.000 0.291 16 S C 0.556 175.195 174.600 0.066 0.000 1.138 16 S CA -1.230 57.007 58.200 0.061 0.000 1.013 16 S CB 2.840 66.071 63.200 0.051 0.000 1.053 16 S HN -0.373 7.945 8.310 0.014 0.000 0.539 17 Y N 3.918 124.196 120.300 -0.036 0.000 2.483 17 Y HA -0.347 4.120 4.550 -0.138 0.000 0.291 17 Y C 1.456 177.297 175.900 -0.098 0.000 1.143 17 Y CA 3.830 61.870 58.100 -0.100 0.000 1.289 17 Y CB 0.085 38.482 38.460 -0.106 0.000 0.983 17 Y HN 0.656 9.080 8.280 0.239 0.000 0.556 18 Q N -1.411 118.377 119.800 -0.020 0.000 2.096 18 Q HA -0.168 4.107 4.340 -0.108 0.000 0.197 18 Q C 1.678 177.611 176.000 -0.110 0.000 0.964 18 Q CA 3.020 58.782 55.803 -0.069 0.000 0.838 18 Q CB -0.768 27.973 28.738 0.005 0.000 0.906 18 Q HN 0.161 8.417 8.270 0.063 0.051 0.444 19 T N 0.246 114.752 114.554 -0.080 0.000 2.985 19 T HA -0.226 4.088 4.350 -0.060 0.000 0.266 19 T C 1.868 176.496 174.700 -0.120 0.000 1.076 19 T CA 3.206 65.262 62.100 -0.074 0.000 1.135 19 T CB -0.545 68.301 68.868 -0.037 0.000 0.890 19 T HN -0.633 7.577 8.240 -0.049 0.000 0.480 20 V N 2.508 122.313 119.914 -0.181 0.000 2.343 20 V HA -0.416 3.601 4.120 -0.171 0.000 0.247 20 V C 1.222 177.147 176.094 -0.281 0.000 1.051 20 V CA 3.120 65.277 62.300 -0.239 0.000 1.036 20 V CB -0.870 30.769 31.823 -0.307 0.000 0.654 20 V HN -0.501 7.560 8.190 -0.175 0.024 0.451 21 S N -1.592 113.907 115.700 -0.336 0.000 2.428 21 S HA -0.240 4.065 4.470 -0.274 0.000 0.230 21 S C 1.902 176.407 174.600 -0.159 0.000 1.014 21 S CA 2.844 60.879 58.200 -0.274 0.000 0.957 21 S CB -0.239 62.775 63.200 -0.311 0.000 0.784 21 S HN -0.727 7.345 8.310 -0.397 0.000 0.499 22 R N 1.977 122.397 120.500 -0.132 0.000 2.083 22 R HA -0.324 3.976 4.340 -0.067 0.000 0.237 22 R C 2.335 178.595 176.300 -0.067 0.000 1.137 22 R CA 3.355 59.408 56.100 -0.078 0.000 0.951 22 R CB -0.153 30.115 30.300 -0.053 0.000 0.851 22 R HN -0.754 7.303 8.270 -0.154 0.121 0.434 23 V N -1.392 118.476 119.914 -0.075 0.000 2.287 23 V HA -0.357 3.738 4.120 -0.042 0.000 0.248 23 V C 2.150 178.214 176.094 -0.050 0.000 1.053 23 V CA 3.454 65.720 62.300 -0.057 0.000 1.027 23 V CB -0.773 31.014 31.823 -0.061 0.000 0.646 23 V HN -0.370 7.765 8.190 -0.092 0.000 0.447 24 V N 0.246 120.121 119.914 -0.064 0.000 2.407 24 V HA -0.373 3.737 4.120 -0.016 0.000 0.248 24 V C 1.644 177.719 176.094 -0.031 0.000 1.055 24 V CA 3.610 65.888 62.300 -0.037 0.000 1.049 24 V CB 0.334 32.133 31.823 -0.040 0.000 0.662 24 V HN -0.645 7.487 8.190 -0.097 0.000 0.455 25 N N -0.125 118.548 118.700 -0.045 0.000 2.289 25 N HA -0.199 4.523 4.740 -0.030 0.000 0.184 25 N C 0.054 175.544 175.510 -0.033 0.000 1.016 25 N CA 1.259 54.286 53.050 -0.038 0.000 0.872 25 N CB 0.522 38.982 38.487 -0.045 0.000 0.973 25 N HN -0.044 8.112 8.380 -0.062 0.187 0.433 26 Q N -6.051 113.728 119.800 -0.034 0.000 2.406 26 Q HA -0.392 3.929 4.340 -0.032 0.000 0.339 26 Q C -1.366 174.611 176.000 -0.038 0.000 1.337 26 Q CA 0.974 56.758 55.803 -0.032 0.000 0.985 26 Q CB -2.901 25.823 28.738 -0.023 0.000 1.216 26 Q HN -0.178 7.911 8.270 -0.038 0.159 0.415 27 A N -2.493 120.298 122.820 -0.049 0.000 2.249 27 A HA 0.104 4.385 4.320 -0.065 0.000 0.157 27 A C -0.547 176.980 177.584 -0.096 0.000 1.879 27 A CA 0.240 52.239 52.037 -0.064 0.000 1.424 27 A CB 1.370 20.339 19.000 -0.052 0.000 1.616 27 A HN 0.220 8.341 8.150 -0.048 0.001 0.377 28 S N 1.329 116.983 115.700 -0.078 0.000 2.602 28 S HA -0.023 4.377 4.470 -0.116 0.000 0.257 28 S C -0.007 174.519 174.600 -0.123 0.000 1.250 28 S CA 0.016 58.165 58.200 -0.085 0.000 0.986 28 S CB 0.453 63.643 63.200 -0.018 0.000 1.040 28 S HN -0.044 8.232 8.310 -0.057 0.000 0.562 29 H N 1.234 120.293 119.070 -0.018 0.000 3.195 29 H HA -0.068 4.480 4.556 -0.013 0.000 0.241 29 H C -1.063 174.254 175.328 -0.018 0.000 1.823 29 H CA 0.436 56.475 56.048 -0.015 0.000 1.466 29 H CB -2.303 27.451 29.762 -0.013 0.000 1.819 29 H HN 0.316 8.665 8.280 0.115 0.000 0.575 30 V N 4.053 123.991 119.914 0.040 0.000 2.357 30 V HA 0.122 4.260 4.120 0.030 0.000 0.284 30 V C -0.059 176.044 176.094 0.016 0.000 1.018 30 V CA -1.161 61.151 62.300 0.020 0.000 0.841 30 V CB 0.826 32.644 31.823 -0.008 0.000 0.991 30 V HN -0.231 7.919 8.190 -0.008 0.035 0.437 31 S N 8.341 124.054 115.700 0.021 0.000 2.589 31 S HA -0.066 4.415 4.470 0.019 0.000 0.265 31 S C 0.621 175.224 174.600 0.006 0.000 1.342 31 S CA 0.254 58.464 58.200 0.015 0.000 1.005 31 S CB 0.958 64.167 63.200 0.015 0.000 0.909 31 S HN 0.444 8.770 8.310 0.025 0.000 0.555 32 A N 3.935 126.758 122.820 0.005 0.000 1.858 32 A HA -0.238 4.081 4.320 -0.001 0.000 0.216 32 A C 1.935 179.520 177.584 0.002 0.000 1.190 32 A CA 3.233 55.271 52.037 0.002 0.000 0.617 32 A CB -0.522 18.479 19.000 0.002 0.000 0.827 32 A HN 0.596 8.751 8.150 0.007 0.000 0.443 33 K N -2.402 118.000 120.400 0.004 0.000 2.103 33 K HA -0.230 4.093 4.320 0.005 0.000 0.207 33 K C 2.062 178.664 176.600 0.004 0.000 1.048 33 K CA 3.180 59.470 56.287 0.004 0.000 0.930 33 K CB -1.425 31.078 32.500 0.004 0.000 0.716 33 K HN 0.280 8.533 8.250 0.005 0.000 0.444 34 T N 0.318 114.873 114.554 0.002 0.000 2.684 34 T HA -0.346 4.004 4.350 -0.000 0.000 0.267 34 T C 1.431 176.128 174.700 -0.005 0.000 1.036 34 T CA 4.884 66.983 62.100 -0.001 0.000 1.148 34 T CB -0.621 68.245 68.868 -0.002 0.000 0.863 34 T HN 0.153 8.385 8.240 0.003 0.010 0.436 35 R N 0.244 120.740 120.500 -0.006 0.000 2.092 35 R HA -0.315 4.014 4.340 -0.018 0.000 0.231 35 R C 1.667 177.966 176.300 -0.002 0.000 1.119 35 R CA 3.406 59.500 56.100 -0.010 0.000 0.970 35 R CB -1.004 29.290 30.300 -0.011 0.000 0.864 35 R HN -0.570 7.698 8.270 -0.004 0.000 0.440 36 E N 0.467 120.669 120.200 0.004 0.000 2.077 36 E HA -0.302 4.055 4.350 0.011 0.000 0.193 36 E C 2.126 178.738 176.600 0.020 0.000 0.989 36 E CA 2.920 59.326 56.400 0.011 0.000 0.800 36 E CB -0.249 29.458 29.700 0.011 0.000 0.746 36 E HN -0.410 7.952 8.360 0.003 0.000 0.452 37 K N -0.930 119.481 120.400 0.018 0.000 2.002 37 K HA -0.284 4.058 4.320 0.036 0.000 0.209 37 K C 2.679 179.302 176.600 0.039 0.000 1.048 37 K CA 3.097 59.401 56.287 0.028 0.000 0.930 37 K CB 0.128 32.638 32.500 0.017 0.000 0.714 37 K HN -0.353 7.904 8.250 0.011 0.000 0.438 38 V N -1.474 118.450 119.914 0.016 0.000 2.307 38 V HA -0.501 3.630 4.120 0.017 0.000 0.245 38 V C 1.663 177.761 176.094 0.007 0.000 1.045 38 V CA 4.168 66.470 62.300 0.004 0.000 1.024 38 V CB 0.249 32.051 31.823 -0.035 0.000 0.651 38 V HN -0.219 7.974 8.190 0.005 0.000 0.449 39 E N -1.241 118.963 120.200 0.007 0.000 2.265 39 E HA -0.270 4.084 4.350 0.006 0.000 0.196 39 E C 1.695 178.308 176.600 0.022 0.000 0.996 39 E CA 2.508 58.915 56.400 0.011 0.000 0.832 39 E CB -0.901 28.806 29.700 0.011 0.000 0.756 39 E HN 0.237 8.491 8.360 0.005 0.108 0.491 40 A N -0.783 122.063 122.820 0.043 0.000 1.877 40 A HA -0.244 4.103 4.320 0.045 0.000 0.216 40 A C 1.752 179.359 177.584 0.037 0.000 1.186 40 A CA 2.935 55.011 52.037 0.065 0.000 0.620 40 A CB -1.086 17.983 19.000 0.115 0.000 0.822 40 A HN -0.423 7.717 8.150 0.046 0.038 0.443 41 A N -1.770 121.088 122.820 0.062 0.000 1.969 41 A HA -0.271 3.835 4.320 -0.355 0.000 0.218 41 A C 2.267 179.791 177.584 -0.101 0.000 1.169 41 A CA 2.754 54.749 52.037 -0.070 0.000 0.635 41 A CB -0.940 18.117 19.000 0.096 0.000 0.810 41 A HN -0.486 7.727 8.150 0.104 0.000 0.445 42 M N -0.706 118.882 119.600 -0.019 0.000 2.065 42 M HA -0.581 3.947 4.480 0.081 0.000 0.259 42 M C 2.190 178.501 176.300 0.019 0.000 1.069 42 M CA 4.579 59.900 55.300 0.036 0.000 1.110 42 M CB -0.000 32.633 32.600 0.055 0.000 1.328 42 M HN -0.445 7.743 8.290 -0.003 0.099 0.405 43 A N -2.070 120.744 122.820 -0.009 0.000 1.854 43 A HA -0.244 4.072 4.320 -0.006 0.000 0.214 43 A C 1.475 179.023 177.584 -0.060 0.000 1.192 43 A CA 2.606 54.631 52.037 -0.020 0.000 0.611 43 A CB -0.737 18.257 19.000 -0.009 0.000 0.832 43 A HN -0.416 7.730 8.150 -0.006 0.000 0.442 44 E N -2.023 118.109 120.200 -0.113 0.000 2.085 44 E HA -0.226 4.059 4.350 -0.108 0.000 0.194 44 E C 1.734 178.207 176.600 -0.211 0.000 0.994 44 E CA 2.165 58.455 56.400 -0.184 0.000 0.801 44 E CB -0.307 29.193 29.700 -0.333 0.000 0.743 44 E HN -0.316 7.982 8.360 -0.104 0.000 0.453 45 L N -5.500 115.582 121.223 -0.236 0.000 2.529 45 L HA 0.043 4.291 4.340 -0.152 0.000 0.223 45 L C -0.625 176.217 176.870 -0.048 0.000 1.113 45 L CA -0.363 54.385 54.840 -0.154 0.000 0.861 45 L CB 0.560 42.523 42.059 -0.160 0.000 1.012 45 L HN -0.173 7.793 8.230 -0.250 0.114 0.461 46 N N -3.760 114.924 118.700 -0.026 0.000 2.725 46 N HA -0.430 4.370 4.740 0.000 -0.060 0.256 46 N C -1.363 174.167 175.510 0.033 0.000 1.087 46 N CA 0.497 53.546 53.050 -0.001 0.000 0.690 46 N CB -1.139 37.336 38.487 -0.021 0.000 0.891 46 N HN -0.542 7.615 8.380 -0.043 0.197 0.553 47 Y N -0.058 120.219 120.300 -0.038 0.000 2.632 47 Y HA -0.176 4.366 4.550 -0.013 0.000 0.329 47 Y C -1.391 174.500 175.900 -0.016 0.000 1.174 47 Y CA 1.282 59.369 58.100 -0.022 0.000 1.469 47 Y CB 0.489 38.935 38.460 -0.024 0.000 1.242 47 Y HN -0.269 8.005 8.280 0.170 0.108 0.540 48 I N 9.348 129.529 120.570 -0.648 0.000 2.382 48 I HA 0.278 4.113 4.170 -0.558 0.000 0.286 48 I C -2.062 173.574 176.117 -0.803 0.000 1.002 48 I CA -4.389 56.544 61.300 -0.612 0.000 1.135 48 I CB 1.502 39.349 38.000 -0.254 0.000 1.288 48 I HN -0.137 7.858 8.210 -0.357 0.000 0.448 49 P HA 0.007 4.232 4.420 -0.325 0.000 0.270 49 P C -1.259 175.948 177.300 -0.156 0.000 1.242 49 P CA -0.729 62.135 63.100 -0.393 0.000 0.768 49 P CB 0.182 31.765 31.700 -0.196 0.000 0.820 50 N N 5.518 124.187 118.700 -0.052 0.000 2.411 50 N HA -0.045 4.673 4.740 -0.036 0.000 0.259 50 N C 0.753 176.266 175.510 0.005 0.000 1.103 50 N CA -0.018 53.024 53.050 -0.012 0.000 0.954 50 N CB 1.024 39.529 38.487 0.030 0.000 1.085 50 N HN 0.103 8.485 8.380 0.004 0.000 0.485 51 R N 5.878 126.373 120.500 -0.007 0.000 2.096 51 R HA -0.227 4.115 4.340 0.003 0.000 0.235 51 R C 1.205 177.513 176.300 0.013 0.000 1.127 51 R CA 2.993 59.093 56.100 0.001 0.000 0.968 51 R CB -0.505 29.791 30.300 -0.007 0.000 0.861 51 R HN 0.461 8.720 8.270 -0.019 0.000 0.440 52 C N -1.879 117.429 119.300 0.015 0.000 2.446 52 C HA -0.136 4.335 4.460 0.017 0.000 0.277 52 C C 2.041 177.050 174.990 0.032 0.000 1.275 52 C CA 2.998 62.029 59.018 0.020 0.000 1.727 52 C CB -1.499 26.252 27.740 0.018 0.000 2.010 52 C HN 0.172 8.397 8.230 0.010 0.011 0.486 53 A N -0.262 122.584 122.820 0.044 0.000 1.872 53 A HA -0.207 4.149 4.320 0.060 0.000 0.214 53 A C 2.161 179.783 177.584 0.063 0.000 1.187 53 A CA 3.059 55.134 52.037 0.063 0.000 0.614 53 A CB -0.646 18.407 19.000 0.088 0.000 0.826 53 A HN 0.035 8.209 8.150 0.040 0.000 0.442 54 Q N -2.011 117.823 119.800 0.058 0.000 2.135 54 Q HA -0.473 3.903 4.340 0.060 0.000 0.204 54 Q C 2.684 178.706 176.000 0.038 0.000 0.981 54 Q CA 3.252 59.085 55.803 0.051 0.000 0.856 54 Q CB -0.009 28.756 28.738 0.044 0.000 0.902 54 Q HN 0.202 8.505 8.270 0.055 0.000 0.425 55 Q N -0.826 118.992 119.800 0.031 0.000 2.083 55 Q HA -0.180 4.293 4.340 0.021 -0.120 0.198 55 Q C 2.787 178.803 176.000 0.027 0.000 0.969 55 Q CA 2.551 58.368 55.803 0.024 0.000 0.838 55 Q CB -0.181 28.568 28.738 0.018 0.000 0.900 55 Q HN -0.516 7.761 8.270 0.030 0.010 0.436 56 L N -0.501 120.741 121.223 0.032 0.000 2.201 56 L HA -0.274 4.082 4.340 0.027 0.000 0.212 56 L C 1.489 178.383 176.870 0.039 0.000 1.105 56 L CA 1.796 56.656 54.840 0.033 0.000 0.775 56 L CB 0.051 42.132 42.059 0.036 0.000 0.913 56 L HN -0.210 7.964 8.230 0.035 0.077 0.440 57 A N -3.766 119.082 122.820 0.047 0.000 2.239 57 A HA -0.105 4.250 4.320 0.059 0.000 0.209 57 A C 0.305 177.913 177.584 0.041 0.000 1.171 57 A CA 0.725 52.794 52.037 0.053 0.000 0.768 57 A CB -0.079 18.960 19.000 0.065 0.000 0.790 57 A HN 0.023 8.177 8.150 0.048 0.025 0.478 58 G N -3.937 104.882 108.800 0.032 0.000 2.151 58 G HA2 -0.266 3.708 3.960 0.023 0.000 0.140 58 G HA3 -0.266 3.710 3.960 0.026 0.000 0.140 58 G C -1.228 173.684 174.900 0.020 0.000 1.020 58 G CA -0.520 44.595 45.100 0.025 0.000 0.688 58 G HN -0.534 7.674 8.290 0.031 0.101 0.500 59 K N 1.084 121.496 120.400 0.020 0.000 2.389 59 K HA 0.148 4.476 4.320 0.013 0.000 0.261 59 K C -1.015 175.593 176.600 0.014 0.000 1.014 59 K CA -1.407 54.889 56.287 0.016 0.000 0.920 59 K CB 0.730 33.240 32.500 0.017 0.000 1.149 59 K HN -0.404 7.754 8.250 0.024 0.106 0.444 60 Q N 5.377 125.184 119.800 0.011 0.000 2.780 60 Q HA -0.076 4.270 4.340 0.011 0.000 0.234 60 Q C -0.362 175.642 176.000 0.008 0.000 1.355 60 Q CA 0.809 56.618 55.803 0.009 0.000 0.919 60 Q CB -1.483 27.260 28.738 0.008 0.000 1.645 60 Q HN 0.753 9.029 8.270 0.010 0.000 0.568 61 S N 1.692 117.397 115.700 0.008 0.000 2.517 61 S HA -0.017 4.455 4.470 0.005 0.000 0.214 61 S C -0.842 173.761 174.600 0.005 0.000 0.991 61 S CA 1.148 59.352 58.200 0.006 0.000 0.906 61 S CB 0.739 63.943 63.200 0.007 0.000 0.789 61 S HN 0.316 8.602 8.310 0.010 0.031 0.513 62 L N 0.000 121.227 121.223 0.006 0.000 2.949 62 L HA 0.000 4.342 4.340 0.003 0.000 0.249 62 L CA 0.000 54.843 54.840 0.005 0.000 0.813 62 L CB 0.000 42.062 42.059 0.005 0.000 0.961 62 L HN 0.000 8.195 8.230 0.007 0.039 0.502