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 1bdc_1_A DATA FIRST_RESID 1 DATA SEQUENCE TADNKFNKEQ QNAFYEILHL PNLNEEQRNG FIQSLKDDPS QSANLLAEAK DATA SEQUENCE KLNDAQAPKA 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 T HA 0.000 4.366 4.350 0.026 0.000 0.228 1 T C 0.000 174.716 174.700 0.027 0.000 1.109 1 T CA 0.000 62.121 62.100 0.036 0.000 1.349 1 T CB 0.000 68.899 68.868 0.052 0.000 0.612 2 A N -0.672 122.160 122.820 0.020 0.000 2.604 2 A HA 0.083 4.415 4.320 0.020 0.000 0.157 2 A C -0.155 177.436 177.584 0.013 0.000 1.680 2 A CA 0.208 52.255 52.037 0.016 0.000 1.227 2 A CB 0.637 19.643 19.000 0.011 0.000 1.493 2 A HN 0.455 8.614 8.150 0.015 0.000 0.453 3 D N -0.040 120.364 120.400 0.007 0.000 3.032 3 D HA -0.023 4.620 4.640 0.005 0.000 0.280 3 D C 0.242 176.548 176.300 0.011 0.000 1.381 3 D CA 0.867 54.868 54.000 0.002 0.000 1.068 3 D CB 0.342 41.133 40.800 -0.015 0.000 1.148 3 D HN 0.196 8.568 8.370 0.003 0.000 0.401 4 N N 0.489 119.190 118.700 0.001 0.000 2.292 4 N HA -0.124 4.640 4.740 0.040 0.000 0.278 4 N C -1.200 174.372 175.510 0.104 0.000 1.289 4 N CA -0.136 52.934 53.050 0.034 0.000 0.934 4 N CB 0.501 38.955 38.487 -0.055 0.000 1.069 4 N HN -0.379 7.987 8.380 -0.025 0.000 0.513 5 K N 0.281 120.815 120.400 0.222 0.000 3.157 5 K HA 0.143 4.554 4.320 0.152 0.000 0.173 5 K C -1.526 175.269 176.600 0.325 0.000 1.127 5 K CA -0.640 55.773 56.287 0.209 0.000 0.849 5 K CB 0.105 32.678 32.500 0.122 0.000 1.038 5 K HN 0.186 8.630 8.250 0.323 0.000 0.603 6 F N 2.814 122.771 119.950 0.012 0.000 2.351 6 F HA 0.134 4.666 4.527 0.009 0.000 0.362 6 F C -0.656 175.162 175.800 0.030 0.000 1.131 6 F CA -0.667 57.343 58.000 0.016 0.000 1.187 6 F CB -0.834 38.175 39.000 0.014 0.000 1.434 6 F HN -0.116 8.430 8.300 0.411 0.000 0.553 7 N N 0.061 118.782 118.700 0.035 0.000 2.065 7 N HA 0.059 4.842 4.740 0.072 0.000 0.266 7 N C -1.251 174.253 175.510 -0.011 0.000 1.109 7 N CA 0.300 53.374 53.050 0.039 0.000 0.763 7 N CB 1.332 39.852 38.487 0.055 0.000 1.660 7 N HN -0.212 8.134 8.380 -0.056 0.000 0.603 8 K N 1.557 121.927 120.400 -0.049 0.000 1.916 8 K HA -0.279 4.024 4.320 -0.028 0.000 0.229 8 K C -0.177 176.387 176.600 -0.060 0.000 1.141 8 K CA 0.931 57.186 56.287 -0.054 0.000 1.235 8 K CB -2.213 30.244 32.500 -0.073 0.000 1.022 8 K HN -0.173 8.042 8.250 -0.059 0.000 0.309 9 E N -2.964 117.221 120.200 -0.025 0.000 2.551 9 E HA -0.414 4.099 4.350 0.015 -0.153 0.251 9 E C -0.068 176.519 176.600 -0.023 0.000 1.210 9 E CA 1.606 58.000 56.400 -0.010 0.000 0.725 9 E CB -1.802 27.890 29.700 -0.014 0.000 1.290 9 E HN 0.432 8.769 8.360 -0.008 0.018 0.413 10 Q N -3.583 116.182 119.800 -0.057 0.000 2.103 10 Q HA -0.127 4.164 4.340 -0.083 0.000 0.193 10 Q C 1.573 177.590 176.000 0.029 0.000 0.986 10 Q CA 2.434 58.178 55.803 -0.098 0.000 0.834 10 Q CB -0.134 28.392 28.738 -0.353 0.000 0.915 10 Q HN -0.454 7.635 8.270 -0.061 0.145 0.483 11 Q N -0.703 119.145 119.800 0.081 0.000 2.047 11 Q HA -0.365 4.110 4.340 0.225 0.000 0.211 11 Q C 2.018 178.159 176.000 0.235 0.000 1.005 11 Q CA 3.427 59.355 55.803 0.209 0.000 0.866 11 Q CB -1.561 27.341 28.738 0.273 0.000 0.938 11 Q HN 0.608 8.899 8.270 0.036 0.000 0.414 12 N N -1.272 117.564 118.700 0.226 0.000 2.036 12 N HA -0.379 4.581 4.740 0.366 0.000 0.195 12 N C 1.630 177.256 175.510 0.194 0.000 1.037 12 N CA 2.271 55.467 53.050 0.243 0.000 0.855 12 N CB -0.807 37.763 38.487 0.139 0.000 1.033 12 N HN 0.090 8.574 8.380 0.173 0.000 0.423 13 A N 0.780 123.675 122.820 0.125 0.000 1.883 13 A HA -0.269 4.108 4.320 0.095 0.000 0.217 13 A C 2.103 179.757 177.584 0.118 0.000 1.186 13 A CA 2.444 54.542 52.037 0.102 0.000 0.624 13 A CB -0.410 18.630 19.000 0.066 0.000 0.822 13 A HN -0.567 7.644 8.150 0.102 0.000 0.444 14 F N 0.431 120.358 119.950 -0.038 0.000 2.048 14 F HA -0.542 3.958 4.527 -0.045 0.000 0.296 14 F C 1.270 177.012 175.800 -0.097 0.000 1.109 14 F CA 2.302 60.233 58.000 -0.115 0.000 1.214 14 F CB -0.718 38.123 39.000 -0.265 0.000 0.963 14 F HN 0.233 8.650 8.300 0.194 0.000 0.491 15 Y N -4.125 115.766 120.300 -0.681 0.000 2.228 15 Y HA -0.461 3.323 4.550 -1.276 0.000 0.285 15 Y C 1.515 177.263 175.900 -0.253 0.000 1.178 15 Y CA 3.100 60.765 58.100 -0.725 0.000 1.202 15 Y CB -0.791 37.461 38.460 -0.347 0.000 0.974 15 Y HN -0.606 7.269 8.280 -0.675 0.000 0.527 16 E N -2.969 117.273 120.200 0.071 0.000 2.060 16 E HA -0.234 4.368 4.350 0.420 0.000 0.189 16 E C 2.178 178.847 176.600 0.116 0.000 0.974 16 E CA 1.472 57.987 56.400 0.192 0.000 0.808 16 E CB 0.663 30.447 29.700 0.140 0.000 0.768 16 E HN -0.230 8.019 8.360 0.065 0.151 0.453 17 I N -0.110 120.516 120.570 0.092 0.000 2.290 17 I HA -0.430 3.826 4.170 0.143 0.000 0.253 17 I C 1.908 178.060 176.117 0.058 0.000 1.112 17 I CA 3.592 64.973 61.300 0.135 0.000 1.377 17 I CB -0.273 37.873 38.000 0.243 0.000 1.060 17 I HN 0.372 8.522 8.210 0.097 0.118 0.428 18 L N -5.152 116.009 121.223 -0.103 0.000 2.855 18 L HA -0.063 4.211 4.340 -0.109 0.000 0.245 18 L C -0.506 176.019 176.870 -0.575 0.000 1.276 18 L CA -0.145 54.533 54.840 -0.269 0.000 1.118 18 L CB -3.143 38.731 42.059 -0.308 0.000 1.444 18 L HN -0.633 7.482 8.230 -0.132 0.035 0.440 19 H N -2.940 116.154 119.070 0.040 0.000 3.734 19 H HA 0.063 4.631 4.556 0.021 0.000 0.253 19 H C 0.064 175.412 175.328 0.034 0.000 1.072 19 H CA -0.734 55.331 56.048 0.027 0.000 1.147 19 H CB 2.644 32.416 29.762 0.018 0.000 1.495 19 H HN -0.853 7.288 8.280 -0.015 0.130 0.588 20 L N 3.561 124.863 121.223 0.132 0.000 2.852 20 L HA -0.084 4.315 4.340 0.098 0.000 0.281 20 L C -0.501 176.415 176.870 0.077 0.000 1.110 20 L CA -0.319 54.581 54.840 0.100 0.000 1.030 20 L CB -0.769 41.352 42.059 0.104 0.000 1.405 20 L HN -0.676 7.625 8.230 0.118 0.000 0.464 21 P HA 0.029 4.480 4.420 0.052 0.000 0.237 21 P C -0.684 176.640 177.300 0.041 0.000 1.178 21 P CA 0.903 64.034 63.100 0.052 0.000 0.766 21 P CB 0.140 31.867 31.700 0.045 0.000 0.876 22 N N -3.134 115.593 118.700 0.045 0.000 2.270 22 N HA -0.050 4.709 4.740 0.032 0.000 0.198 22 N C -1.206 174.329 175.510 0.042 0.000 1.117 22 N CA 0.051 53.125 53.050 0.039 0.000 0.845 22 N CB 0.139 38.649 38.487 0.038 0.000 0.980 22 N HN 0.022 8.369 8.380 0.053 0.065 0.486 23 L N -1.412 119.838 121.223 0.046 0.000 2.350 23 L HA 0.260 4.625 4.340 0.042 0.000 0.260 23 L C -0.779 176.105 176.870 0.023 0.000 1.015 23 L CA -1.416 53.451 54.840 0.045 0.000 0.821 23 L CB 2.331 44.436 42.059 0.077 0.000 1.370 23 L HN -0.775 7.431 8.230 0.048 0.053 0.416 24 N N 0.186 118.892 118.700 0.011 0.000 2.476 24 N HA -0.002 4.734 4.740 -0.008 0.000 0.275 24 N C -0.103 175.381 175.510 -0.043 0.000 1.190 24 N CA -0.975 52.069 53.050 -0.011 0.000 0.977 24 N CB 1.151 39.633 38.487 -0.009 0.000 1.200 24 N HN 0.221 8.612 8.380 0.020 0.000 0.515 25 E N -0.103 120.062 120.200 -0.057 0.000 2.385 25 E HA -0.142 4.121 4.350 -0.145 0.000 0.194 25 E C 1.789 178.312 176.600 -0.128 0.000 1.013 25 E CA 1.205 57.541 56.400 -0.106 0.000 0.866 25 E CB 0.291 29.940 29.700 -0.084 0.000 0.832 25 E HN 0.462 8.797 8.360 -0.041 0.000 0.500 26 E N -0.184 119.966 120.200 -0.083 0.000 2.049 26 E HA -0.372 3.933 4.350 -0.075 0.000 0.198 26 E C 2.159 178.693 176.600 -0.111 0.000 1.007 26 E CA 3.448 59.802 56.400 -0.077 0.000 0.809 26 E CB -0.350 29.325 29.700 -0.041 0.000 0.749 26 E HN 0.255 8.552 8.360 -0.058 0.028 0.450 27 Q N -3.072 116.667 119.800 -0.102 0.000 2.049 27 Q HA -0.228 4.081 4.340 -0.052 0.000 0.198 27 Q C 2.455 178.202 176.000 -0.422 0.000 0.971 27 Q CA 2.434 58.176 55.803 -0.101 0.000 0.833 27 Q CB -0.762 27.994 28.738 0.030 0.000 0.896 27 Q HN -0.141 8.095 8.270 -0.071 -0.009 0.434 28 R N -0.203 119.979 120.500 -0.529 0.000 2.096 28 R HA -0.397 2.328 4.340 -2.692 0.000 0.229 28 R C 2.112 177.811 176.300 -1.003 0.000 1.134 28 R CA 3.378 58.778 56.100 -1.166 0.000 0.917 28 R CB -0.128 29.904 30.300 -0.446 0.000 0.832 28 R HN -0.500 7.611 8.270 -0.265 0.000 0.430 29 N N -1.851 116.574 118.700 -0.459 0.000 2.182 29 N HA -0.319 4.279 4.740 -0.236 0.000 0.192 29 N C 2.100 177.438 175.510 -0.286 0.000 1.007 29 N CA 2.949 55.828 53.050 -0.286 0.000 0.873 29 N CB -0.539 37.850 38.487 -0.162 0.000 0.998 29 N HN 0.075 8.137 8.380 -0.335 0.117 0.436 30 G N -0.875 107.727 108.800 -0.330 0.000 2.604 30 G HA2 -0.404 3.498 3.960 -0.097 0.000 0.216 30 G HA3 -0.404 3.542 3.960 -0.116 -0.056 0.216 30 G C 1.114 175.970 174.900 -0.074 0.000 1.265 30 G CA 2.120 47.122 45.100 -0.163 0.000 0.804 30 G HN -0.540 7.371 8.290 -0.388 0.146 0.579 31 F N 0.144 120.086 119.950 -0.014 0.000 2.043 31 F HA -0.312 4.202 4.527 -0.021 0.000 0.297 31 F C 2.806 178.585 175.800 -0.035 0.000 1.121 31 F CA 2.293 60.281 58.000 -0.020 0.000 1.199 31 F CB -1.401 37.590 39.000 -0.015 0.000 0.968 31 F HN -0.831 7.259 8.300 -0.351 0.000 0.478 32 I N -3.535 117.122 120.570 0.145 0.000 2.286 32 I HA -0.544 3.661 4.170 0.058 0.000 0.248 32 I C 1.453 177.527 176.117 -0.072 0.000 1.115 32 I CA 2.821 64.140 61.300 0.032 0.000 1.392 32 I CB -0.968 37.049 38.000 0.027 0.000 1.065 32 I HN -0.773 7.381 8.210 -0.093 0.000 0.418 33 Q N 0.494 120.241 119.800 -0.087 0.000 2.217 33 Q HA -0.451 3.836 4.340 -0.088 0.000 0.209 33 Q C 2.022 177.987 176.000 -0.060 0.000 0.988 33 Q CA 3.408 59.164 55.803 -0.078 0.000 0.878 33 Q CB -0.217 28.479 28.738 -0.070 0.000 0.909 33 Q HN 0.660 8.729 8.270 -0.124 0.126 0.424 34 S N -0.961 114.722 115.700 -0.029 0.000 2.414 34 S HA -0.201 4.257 4.470 -0.021 0.000 0.227 34 S C 2.122 176.708 174.600 -0.022 0.000 1.022 34 S CA 3.205 61.397 58.200 -0.013 0.000 0.958 34 S CB -0.367 62.844 63.200 0.019 0.000 0.797 34 S HN -0.414 7.774 8.310 -0.010 0.116 0.493 35 L N 3.003 124.203 121.223 -0.040 0.000 2.079 35 L HA -0.231 4.137 4.340 0.047 0.000 0.210 35 L C 1.365 178.155 176.870 -0.132 0.000 1.081 35 L CA 2.803 57.609 54.840 -0.058 0.000 0.752 35 L CB -0.073 41.892 42.059 -0.155 0.000 0.896 35 L HN -0.718 7.373 8.230 -0.030 0.120 0.433 36 K N -3.315 116.965 120.400 -0.201 0.000 2.099 36 K HA -0.125 4.055 4.320 -0.233 0.000 0.203 36 K C 1.510 178.040 176.600 -0.117 0.000 1.047 36 K CA 2.194 58.360 56.287 -0.202 0.000 0.963 36 K CB -0.503 31.870 32.500 -0.211 0.000 0.759 36 K HN -0.232 7.895 8.250 -0.189 0.010 0.451 37 D N -0.737 119.612 120.400 -0.086 0.000 2.349 37 D HA 0.064 4.667 4.640 -0.061 0.000 0.215 37 D C -0.598 175.672 176.300 -0.050 0.000 1.016 37 D CA 1.592 55.556 54.000 -0.060 0.000 0.870 37 D CB 0.305 41.077 40.800 -0.046 0.000 0.917 37 D HN -0.515 7.802 8.370 -0.088 0.000 0.524 38 D N -3.041 117.332 120.400 -0.045 0.000 2.527 38 D HA 0.285 4.904 4.640 -0.034 0.000 0.242 38 D C -1.754 174.552 176.300 0.010 0.000 1.285 38 D CA -1.577 52.410 54.000 -0.023 0.000 0.886 38 D CB 1.600 42.397 40.800 -0.006 0.000 1.402 38 D HN -0.229 7.969 8.370 -0.053 0.140 0.528 39 P HA 0.074 4.756 4.420 0.255 -0.109 0.285 39 P C -0.934 176.510 177.300 0.240 0.000 1.521 39 P CA -0.100 63.035 63.100 0.058 0.000 0.792 39 P CB -0.565 30.864 31.700 -0.450 0.000 1.613 40 S N -0.167 115.620 115.700 0.146 0.000 2.339 40 S HA -0.044 4.510 4.470 0.139 0.000 0.189 40 S C 1.429 176.096 174.600 0.112 0.000 0.966 40 S CA 1.709 59.982 58.200 0.122 0.000 0.925 40 S CB 0.621 63.854 63.200 0.055 0.000 0.890 40 S HN 0.044 8.252 8.310 0.090 0.157 0.539 41 Q N 2.216 122.053 119.800 0.063 0.000 2.431 41 Q HA 0.018 4.365 4.340 0.012 0.000 0.210 41 Q C 1.778 177.780 176.000 0.003 0.000 0.958 41 Q CA 0.764 56.581 55.803 0.024 0.000 0.957 41 Q CB -0.738 28.010 28.738 0.017 0.000 1.007 41 Q HN 0.459 8.762 8.270 0.055 0.000 0.511 42 S N 0.958 116.680 115.700 0.036 0.000 2.392 42 S HA -0.439 4.035 4.470 0.007 0.000 0.232 42 S C 1.123 175.632 174.600 -0.151 0.000 1.041 42 S CA 3.872 62.060 58.200 -0.019 0.000 1.026 42 S CB -0.429 62.829 63.200 0.096 0.000 0.845 42 S HN 0.198 8.453 8.310 0.112 0.122 0.465 43 A N -0.234 122.456 122.820 -0.218 0.000 1.841 43 A HA -0.241 4.127 4.320 -0.279 -0.216 0.214 43 A C 1.145 178.648 177.584 -0.134 0.000 1.195 43 A CA 2.858 54.757 52.037 -0.229 0.000 0.611 43 A CB -0.631 18.233 19.000 -0.227 0.000 0.835 43 A HN -0.252 7.766 8.150 -0.184 0.021 0.443 44 N N -1.386 117.256 118.700 -0.096 0.000 2.205 44 N HA -0.296 4.396 4.740 -0.080 0.000 0.186 44 N C 1.998 177.452 175.510 -0.093 0.000 1.015 44 N CA 2.458 55.461 53.050 -0.078 0.000 0.862 44 N CB -0.464 37.992 38.487 -0.052 0.000 0.986 44 N HN -0.358 7.971 8.380 -0.086 0.000 0.429 45 L N 0.102 121.277 121.223 -0.080 0.000 2.012 45 L HA -0.298 3.979 4.340 -0.105 0.000 0.210 45 L C 1.918 178.681 176.870 -0.178 0.000 1.073 45 L CA 3.175 57.959 54.840 -0.092 0.000 0.748 45 L CB -0.969 41.095 42.059 0.007 0.000 0.891 45 L HN 0.203 8.308 8.230 -0.064 0.086 0.431 46 L N -1.368 119.779 121.223 -0.127 0.000 1.997 46 L HA -0.553 3.727 4.340 -0.100 0.000 0.216 46 L C 1.530 178.303 176.870 -0.162 0.000 1.074 46 L CA 3.072 57.838 54.840 -0.123 0.000 0.763 46 L CB -1.617 40.383 42.059 -0.098 0.000 0.890 46 L HN -0.469 7.613 8.230 -0.108 0.084 0.434 47 A N -2.255 120.482 122.820 -0.138 0.000 1.849 47 A HA -0.465 3.792 4.320 -0.105 0.000 0.217 47 A C 2.158 179.637 177.584 -0.174 0.000 1.202 47 A CA 3.238 55.199 52.037 -0.127 0.000 0.629 47 A CB -1.001 17.940 19.000 -0.097 0.000 0.834 47 A HN -0.547 7.529 8.150 -0.123 0.000 0.447 48 E N -1.824 118.254 120.200 -0.203 0.000 2.147 48 E HA -0.480 3.769 4.350 -0.168 0.000 0.199 48 E C 2.337 178.692 176.600 -0.407 0.000 1.005 48 E CA 3.076 59.328 56.400 -0.246 0.000 0.810 48 E CB -0.122 29.441 29.700 -0.228 0.000 0.736 48 E HN -0.548 7.708 8.360 -0.174 0.000 0.460 49 A N -0.007 122.414 122.820 -0.664 0.000 1.835 49 A HA -0.331 3.189 4.320 -1.334 0.000 0.215 49 A C 2.003 179.394 177.584 -0.321 0.000 1.199 49 A CA 3.262 54.751 52.037 -0.913 0.000 0.615 49 A CB -0.748 17.688 19.000 -0.940 0.000 0.838 49 A HN 0.382 8.167 8.150 -0.589 0.012 0.444 50 K N -2.658 117.622 120.400 -0.199 0.000 2.189 50 K HA -0.417 3.878 4.320 -0.042 0.000 0.207 50 K C 2.552 179.109 176.600 -0.072 0.000 1.046 50 K CA 2.734 58.970 56.287 -0.085 0.000 0.928 50 K CB -0.641 31.820 32.500 -0.065 0.000 0.720 50 K HN -0.537 7.582 8.250 -0.218 0.000 0.458 51 K N -1.018 119.320 120.400 -0.103 0.000 2.007 51 K HA -0.208 4.085 4.320 -0.045 0.000 0.206 51 K C 2.138 178.712 176.600 -0.044 0.000 1.047 51 K CA 2.870 59.117 56.287 -0.067 0.000 0.937 51 K CB 0.059 32.512 32.500 -0.078 0.000 0.718 51 K HN -0.777 7.271 8.250 -0.149 0.112 0.438 52 L N -2.252 118.934 121.223 -0.061 0.000 2.447 52 L HA -0.394 3.956 4.340 0.016 0.000 0.225 52 L C 0.057 176.952 176.870 0.042 0.000 1.148 52 L CA 2.217 57.062 54.840 0.009 0.000 0.808 52 L CB -0.406 41.687 42.059 0.057 0.000 0.928 52 L HN -0.253 7.831 8.230 -0.132 0.067 0.448 53 N N -1.873 116.841 118.700 0.024 0.000 2.051 53 N HA -0.339 4.442 4.740 0.068 0.000 0.192 53 N C 1.880 177.408 175.510 0.030 0.000 1.049 53 N CA 2.575 55.651 53.050 0.042 0.000 0.845 53 N CB 0.292 38.798 38.487 0.032 0.000 1.031 53 N HN -0.671 7.501 8.380 -0.010 0.202 0.425 54 D N 0.556 120.965 120.400 0.015 0.000 2.149 54 D HA -0.243 4.407 4.640 0.015 0.000 0.198 54 D C 2.045 178.354 176.300 0.014 0.000 0.990 54 D CA 2.882 56.889 54.000 0.012 0.000 0.839 54 D CB -0.420 40.382 40.800 0.004 0.000 0.948 54 D HN -0.165 8.209 8.370 0.007 0.000 0.460 55 A N -2.146 120.683 122.820 0.014 0.000 2.245 55 A HA -0.230 4.097 4.320 0.011 0.000 0.217 55 A C 0.577 178.174 177.584 0.022 0.000 1.171 55 A CA 2.115 54.162 52.037 0.016 0.000 0.688 55 A CB -0.391 18.620 19.000 0.018 0.000 0.781 55 A HN -0.404 7.740 8.150 0.011 0.013 0.479 56 Q N -7.137 112.679 119.800 0.026 0.000 1.988 56 Q HA 0.116 4.470 4.340 0.022 0.000 0.199 56 Q C -1.630 174.385 176.000 0.026 0.000 0.767 56 Q CA -0.437 55.383 55.803 0.027 0.000 0.966 56 Q CB 2.724 31.483 28.738 0.035 0.000 1.219 56 Q HN -0.248 7.813 8.270 0.027 0.224 0.432 57 A N 1.455 124.289 122.820 0.024 0.000 2.309 57 A HA 0.225 4.560 4.320 0.025 0.000 0.298 57 A C -1.988 175.606 177.584 0.017 0.000 1.165 57 A CA -1.789 50.262 52.037 0.023 0.000 0.821 57 A CB -0.096 18.918 19.000 0.023 0.000 1.102 57 A HN -0.603 7.412 8.150 0.023 0.148 0.500 58 P HA 0.003 4.430 4.420 0.012 0.000 0.270 58 P C -1.503 175.803 177.300 0.010 0.000 1.227 58 P CA -0.159 62.948 63.100 0.012 0.000 0.788 58 P CB 0.565 32.273 31.700 0.012 0.000 0.926 59 K N -2.733 117.672 120.400 0.008 0.000 2.556 59 K HA 0.190 4.515 4.320 0.007 0.000 0.289 59 K C -1.300 175.303 176.600 0.005 0.000 1.040 59 K CA -0.880 55.411 56.287 0.007 0.000 0.894 59 K CB 0.792 33.295 32.500 0.006 0.000 1.547 59 K HN -0.262 7.992 8.250 0.008 0.000 0.417 60 A N 0.000 122.823 122.820 0.004 0.000 2.254 60 A HA 0.000 4.322 4.320 0.004 0.000 0.244 60 A CA 0.000 52.039 52.037 0.004 0.000 0.836 60 A CB 0.000 19.002 19.000 0.003 0.000 0.831 60 A HN 0.000 8.153 8.150 0.004 0.000 0.486