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 3cmm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVESS DTIDNVKSKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 4.480 4.480 -0.000 0.000 0.000 1 M C 0.000 176.216 176.300 -0.140 0.000 0.000 1 M CA 0.000 55.243 55.300 -0.094 0.000 0.000 1 M CB 0.000 32.545 32.600 -0.091 0.000 0.000 2 Q N 2.225 121.909 119.800 -0.192 0.000 2.271 2 Q HA 0.820 5.160 4.340 0.000 0.000 0.258 2 Q C -1.029 174.685 176.000 -0.477 0.000 0.936 2 Q CA -0.778 54.831 55.803 -0.323 0.000 0.909 2 Q CB 2.558 31.088 28.738 -0.347 0.000 1.253 2 Q HN 0.668 8.938 8.270 -0.000 0.000 0.440 3 I N -1.828 118.432 120.570 -0.516 0.000 3.002 3 I HA 0.656 4.826 4.170 0.000 0.000 0.310 3 I C -1.241 174.494 176.117 -0.637 0.000 1.087 3 I CA -1.146 59.822 61.300 -0.555 0.000 1.017 3 I CB 1.733 39.556 38.000 -0.295 0.000 1.226 3 I HN 0.345 8.555 8.210 -0.000 0.000 0.443 4 F N 2.486 122.391 119.950 -0.075 0.000 2.508 4 F HA 0.699 5.226 4.527 0.000 0.000 0.325 4 F C -0.325 175.415 175.800 -0.101 0.000 1.090 4 F CA -1.113 56.843 58.000 -0.074 0.000 0.945 4 F CB 2.203 41.165 39.000 -0.063 0.000 1.156 4 F HN 0.114 8.414 8.300 -0.000 0.000 0.463 5 V N 2.902 122.878 119.914 0.103 0.000 2.409 5 V HA 0.379 4.499 4.120 0.000 0.000 0.291 5 V C -0.475 175.625 176.094 0.010 0.000 1.020 5 V CA -1.032 61.275 62.300 0.013 0.000 0.848 5 V CB 1.680 33.502 31.823 -0.002 0.000 0.990 5 V HN 0.642 8.832 8.190 -0.000 0.000 0.430 6 K N 3.007 123.380 120.400 -0.045 0.000 2.307 6 K HA 0.586 4.906 4.320 0.000 0.000 0.263 6 K C 0.097 176.745 176.600 0.078 0.000 0.973 6 K CA -0.391 55.898 56.287 0.003 0.000 0.846 6 K CB 1.651 34.136 32.500 -0.024 0.000 1.100 6 K HN 0.898 9.148 8.250 -0.000 0.000 0.438 7 T N 0.416 115.010 114.554 0.067 0.000 2.918 7 T HA 0.215 4.565 4.350 0.000 0.000 0.283 7 T C 1.581 176.324 174.700 0.072 0.000 1.001 7 T CA -0.852 61.287 62.100 0.066 0.000 1.041 7 T CB 0.750 69.642 68.868 0.039 0.000 1.028 7 T HN 0.547 8.787 8.240 -0.000 0.000 0.511 8 L N 1.236 122.493 121.223 0.056 0.000 2.263 8 L HA -0.092 4.248 4.340 0.000 0.000 0.216 8 L C 2.881 179.767 176.870 0.027 0.000 1.111 8 L CA 1.956 56.818 54.840 0.037 0.000 0.773 8 L CB -0.764 41.310 42.059 0.024 0.000 0.906 8 L HN 1.040 9.270 8.230 -0.000 0.000 0.439 9 T N -3.564 111.005 114.554 0.025 0.000 3.148 9 T HA 0.144 4.495 4.350 0.000 0.000 0.253 9 T C 1.272 175.983 174.700 0.018 0.000 1.134 9 T CA 0.502 62.613 62.100 0.018 0.000 1.051 9 T CB 0.214 69.090 68.868 0.014 0.000 0.959 9 T HN 0.494 8.735 8.240 -0.000 0.000 0.525 10 G N 1.154 109.970 108.800 0.027 0.000 2.149 10 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 10 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 10 G C -0.211 174.699 174.900 0.016 0.000 1.018 10 G CA 0.202 45.317 45.100 0.025 0.000 0.728 10 G HN 0.839 9.129 8.290 -0.000 0.000 0.508 11 K N 0.275 120.687 120.400 0.020 0.000 2.130 11 K HA 0.625 4.946 4.320 0.000 0.000 0.268 11 K C -0.418 176.190 176.600 0.014 0.000 0.983 11 K CA -0.313 55.982 56.287 0.013 0.000 0.893 11 K CB 0.820 33.329 32.500 0.015 0.000 1.066 11 K HN 0.025 8.275 8.250 -0.000 0.000 0.450 12 T N 4.529 119.087 114.554 0.006 0.000 2.791 12 T HA 0.410 4.760 4.350 0.000 0.000 0.288 12 T C -0.386 174.341 174.700 0.046 0.000 0.999 12 T CA -0.530 61.575 62.100 0.009 0.000 0.952 12 T CB 0.266 69.104 68.868 -0.050 0.000 0.938 12 T HN 0.420 8.660 8.240 -0.000 0.000 0.444 13 I N 2.895 123.509 120.570 0.074 0.000 2.336 13 I HA 0.294 4.464 4.170 0.000 0.000 0.292 13 I C 0.611 176.818 176.117 0.150 0.000 0.991 13 I CA -0.540 60.809 61.300 0.082 0.000 1.227 13 I CB 1.579 39.606 38.000 0.044 0.000 1.366 13 I HN 0.457 8.667 8.210 -0.000 0.000 0.466 14 T N 7.014 121.656 114.554 0.147 0.000 2.817 14 T HA 0.490 4.840 4.350 0.000 0.000 0.293 14 T C -0.359 174.336 174.700 -0.009 0.000 0.964 14 T CA -0.314 61.857 62.100 0.119 0.000 1.085 14 T CB 0.779 69.732 68.868 0.142 0.000 0.921 14 T HN 0.090 8.330 8.240 -0.000 0.000 0.502 15 L N 3.057 124.220 121.223 -0.099 0.000 2.346 15 L HA 0.533 4.873 4.340 0.000 0.000 0.276 15 L C -0.054 176.738 176.870 -0.130 0.000 1.006 15 L CA -0.836 53.945 54.840 -0.098 0.000 0.817 15 L CB 1.804 43.805 42.059 -0.098 0.000 1.272 15 L HN 0.568 8.798 8.230 -0.000 0.000 0.421 16 E N 2.645 122.792 120.200 -0.089 0.000 2.146 16 E HA 0.612 4.963 4.350 0.000 0.000 0.282 16 E C -1.201 175.351 176.600 -0.079 0.000 0.989 16 E CA -0.429 55.918 56.400 -0.087 0.000 0.799 16 E CB 1.016 30.680 29.700 -0.060 0.000 1.088 16 E HN 0.366 8.726 8.360 -0.000 0.000 0.397 17 V N 0.998 120.858 119.914 -0.089 0.000 3.159 17 V HA 0.688 4.808 4.120 0.000 0.000 0.308 17 V C -0.729 175.325 176.094 -0.067 0.000 1.190 17 V CA -1.052 61.201 62.300 -0.078 0.000 1.037 17 V CB 2.133 33.899 31.823 -0.094 0.000 1.060 17 V HN 0.510 8.700 8.190 -0.000 0.000 0.437 18 E N 1.105 121.273 120.200 -0.053 0.000 2.204 18 E HA 0.398 4.748 4.350 0.000 0.000 0.276 18 E C 1.066 177.639 176.600 -0.045 0.000 0.974 18 E CA 0.252 56.625 56.400 -0.045 0.000 0.815 18 E CB 1.963 31.643 29.700 -0.033 0.000 1.119 18 E HN 0.961 9.321 8.360 -0.000 0.000 0.393 19 S N 1.739 117.413 115.700 -0.042 0.000 2.419 19 S HA -0.159 4.311 4.470 0.000 0.000 0.235 19 S C 1.288 175.873 174.600 -0.025 0.000 1.019 19 S CA 1.822 59.999 58.200 -0.038 0.000 0.982 19 S CB -0.013 63.168 63.200 -0.031 0.000 0.789 19 S HN 0.392 8.702 8.310 -0.000 0.000 0.490 20 S N -0.106 115.581 115.700 -0.021 0.000 2.614 20 S HA 0.294 4.764 4.470 0.000 0.000 0.230 20 S C -0.326 174.267 174.600 -0.012 0.000 0.952 20 S CA -0.609 57.582 58.200 -0.014 0.000 0.949 20 S CB -0.361 62.831 63.200 -0.013 0.000 0.786 20 S HN 0.347 8.657 8.310 -0.000 0.000 0.478 21 D N 3.909 124.298 120.400 -0.018 0.000 2.425 21 D HA 0.249 4.889 4.640 0.000 0.000 0.247 21 D C 0.755 177.053 176.300 -0.004 0.000 1.147 21 D CA 0.515 54.505 54.000 -0.016 0.000 0.879 21 D CB 1.242 42.025 40.800 -0.029 0.000 1.179 21 D HN 0.470 8.840 8.370 -0.000 0.000 0.456 22 T N 0.191 114.746 114.554 0.002 0.000 2.860 22 T HA 0.093 4.443 4.350 0.000 0.000 0.299 22 T C 1.713 176.421 174.700 0.015 0.000 1.045 22 T CA -0.827 61.283 62.100 0.017 0.000 1.071 22 T CB 0.640 69.516 68.868 0.015 0.000 0.985 22 T HN 0.130 8.370 8.240 -0.000 0.000 0.537 23 I N 1.419 122.010 120.570 0.034 0.000 2.286 23 I HA -0.092 4.079 4.170 0.000 0.000 0.248 23 I C 1.957 178.075 176.117 0.002 0.000 1.115 23 I CA 1.174 62.484 61.300 0.016 0.000 1.392 23 I CB -1.742 36.279 38.000 0.035 0.000 1.065 23 I HN 0.731 8.941 8.210 -0.000 0.000 0.418 24 D N 0.882 121.288 120.400 0.010 0.000 2.106 24 D HA -0.241 4.399 4.640 0.000 0.000 0.191 24 D C 2.036 178.334 176.300 -0.004 0.000 0.997 24 D CA 1.433 55.435 54.000 0.004 0.000 0.834 24 D CB -0.320 40.484 40.800 0.007 0.000 0.956 24 D HN 0.229 8.599 8.370 -0.000 0.000 0.448 25 N N 0.378 119.075 118.700 -0.005 0.000 2.069 25 N HA -0.138 4.602 4.740 0.000 0.000 0.191 25 N C 1.703 177.202 175.510 -0.019 0.000 1.031 25 N CA 0.807 53.850 53.050 -0.011 0.000 0.852 25 N CB -0.376 38.104 38.487 -0.012 0.000 1.018 25 N HN 0.065 8.445 8.380 -0.000 0.000 0.423 26 V N 1.116 121.015 119.914 -0.024 0.000 2.332 26 V HA -0.215 3.905 4.120 0.000 0.000 0.248 26 V C 2.370 178.447 176.094 -0.029 0.000 1.055 26 V CA 1.663 63.942 62.300 -0.035 0.000 1.038 26 V CB -0.445 31.349 31.823 -0.048 0.000 0.651 26 V HN 0.367 8.557 8.190 -0.000 0.000 0.450 27 K N 0.668 121.055 120.400 -0.022 0.000 2.057 27 K HA -0.162 4.158 4.320 0.000 0.000 0.207 27 K C 2.359 178.952 176.600 -0.013 0.000 1.049 27 K CA 1.785 58.061 56.287 -0.017 0.000 0.931 27 K CB -0.339 32.154 32.500 -0.012 0.000 0.714 27 K HN 0.658 8.908 8.250 -0.000 0.000 0.440 28 S N 0.918 116.611 115.700 -0.011 0.000 2.453 28 S HA -0.075 4.395 4.470 0.000 0.000 0.231 28 S C 1.682 176.275 174.600 -0.011 0.000 1.005 28 S CA 0.814 59.008 58.200 -0.009 0.000 0.949 28 S CB -0.039 63.157 63.200 -0.008 0.000 0.774 28 S HN 0.203 8.513 8.310 -0.000 0.000 0.510 29 K N 0.893 121.283 120.400 -0.016 0.000 2.097 29 K HA 0.163 4.483 4.320 0.000 0.000 0.205 29 K C 1.929 178.520 176.600 -0.015 0.000 1.050 29 K CA 1.310 57.586 56.287 -0.018 0.000 0.938 29 K CB -0.332 32.152 32.500 -0.027 0.000 0.718 29 K HN 0.426 8.676 8.250 -0.000 0.000 0.442 30 I N 1.044 121.605 120.570 -0.015 0.000 2.202 30 I HA -0.286 3.884 4.170 0.000 0.000 0.242 30 I C 2.771 178.885 176.117 -0.005 0.000 1.091 30 I CA 1.179 62.474 61.300 -0.009 0.000 1.368 30 I CB -0.264 37.730 38.000 -0.010 0.000 1.058 30 I HN 0.268 8.478 8.210 -0.000 0.000 0.410 31 Q N 0.907 120.704 119.800 -0.005 0.000 2.135 31 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 31 Q C 1.646 177.645 176.000 -0.002 0.000 0.981 31 Q CA 1.789 57.590 55.803 -0.003 0.000 0.856 31 Q CB 0.015 28.751 28.738 -0.003 0.000 0.902 31 Q HN 0.477 8.748 8.270 -0.000 0.000 0.425 32 D N 0.319 120.716 120.400 -0.004 0.000 2.104 32 D HA -0.158 4.482 4.640 0.000 0.000 0.194 32 D C 1.673 177.972 176.300 -0.002 0.000 0.994 32 D CA 1.322 55.320 54.000 -0.003 0.000 0.830 32 D CB -0.006 40.791 40.800 -0.006 0.000 0.959 32 D HN 0.195 8.565 8.370 -0.000 0.000 0.452 33 K N -0.164 120.235 120.400 -0.001 0.000 2.186 33 K HA -0.031 4.289 4.320 0.000 0.000 0.202 33 K C 1.677 178.280 176.600 0.004 0.000 1.052 33 K CA 0.737 57.025 56.287 0.002 0.000 0.965 33 K CB 0.495 32.996 32.500 0.002 0.000 0.746 33 K HN -0.108 8.142 8.250 -0.000 0.000 0.457 34 E N -1.526 118.676 120.200 0.003 0.000 2.372 34 E HA 0.113 4.463 4.350 0.000 0.000 0.201 34 E C 0.972 177.575 176.600 0.004 0.000 0.938 34 E CA 0.840 57.242 56.400 0.005 0.000 0.944 34 E CB 1.220 30.924 29.700 0.006 0.000 0.937 34 E HN 0.402 8.762 8.360 -0.000 0.000 0.495 35 G N 2.175 110.977 108.800 0.002 0.000 2.176 35 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 35 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 35 G C 0.344 175.246 174.900 0.002 0.000 0.979 35 G CA 0.415 45.517 45.100 0.002 0.000 0.641 35 G HN 0.332 8.622 8.290 -0.000 0.000 0.530 36 I N 2.239 122.810 120.570 0.003 0.000 2.371 36 I HA 0.541 4.712 4.170 0.000 0.000 0.290 36 I C -1.962 174.157 176.117 0.002 0.000 1.028 36 I CA -2.664 58.638 61.300 0.003 0.000 1.345 36 I CB 1.297 39.300 38.000 0.005 0.000 1.407 36 I HN -0.110 8.100 8.210 -0.000 0.000 0.501 37 P HA 0.175 4.595 4.420 -0.000 0.000 0.269 37 P C -2.259 175.042 177.300 0.001 0.000 1.209 37 P CA -1.080 62.021 63.100 0.001 0.000 0.776 37 P CB 0.075 31.776 31.700 0.002 0.000 0.876 38 P HA -0.242 4.178 4.420 -0.000 0.000 0.216 38 P C 1.058 178.359 177.300 0.001 0.000 1.154 38 P CA 1.557 64.657 63.100 -0.000 0.000 0.865 38 P CB -0.096 31.604 31.700 -0.000 0.000 0.789 39 D N -0.758 119.644 120.400 0.003 0.000 2.172 39 D HA -0.187 4.453 4.640 0.000 0.000 0.196 39 D C 1.658 177.960 176.300 0.004 0.000 0.999 39 D CA 1.251 55.254 54.000 0.004 0.000 0.856 39 D CB -0.358 40.444 40.800 0.004 0.000 0.934 39 D HN 0.343 8.713 8.370 -0.000 0.000 0.453 40 Q N -0.547 119.256 119.800 0.004 0.000 2.280 40 Q HA 0.138 4.478 4.340 0.000 0.000 0.201 40 Q C 0.030 176.033 176.000 0.005 0.000 0.890 40 Q CA -0.037 55.769 55.803 0.005 0.000 0.947 40 Q CB 0.615 29.355 28.738 0.005 0.000 1.081 40 Q HN 0.316 8.586 8.270 -0.000 0.000 0.502 41 Q N 1.043 120.845 119.800 0.003 0.000 2.256 41 Q HA 0.358 4.698 4.340 0.000 0.000 0.254 41 Q C -0.618 175.383 176.000 0.002 0.000 0.916 41 Q CA -0.043 55.761 55.803 0.003 0.000 0.932 41 Q CB 1.124 29.861 28.738 -0.001 0.000 1.207 41 Q HN 0.045 8.315 8.270 -0.000 0.000 0.426 42 R N 2.946 123.450 120.500 0.006 0.000 2.358 42 R HA 0.392 4.732 4.340 0.000 0.000 0.309 42 R C -1.030 175.277 176.300 0.011 0.000 1.026 42 R CA -0.348 55.756 56.100 0.006 0.000 0.909 42 R CB 0.890 31.196 30.300 0.011 0.000 1.153 42 R HN 0.416 8.686 8.270 -0.000 0.000 0.515 43 L N 5.444 126.664 121.223 -0.004 0.000 2.282 43 L HA 0.573 4.913 4.340 0.000 0.000 0.288 43 L C 0.139 177.013 176.870 0.007 0.000 1.033 43 L CA -0.791 54.050 54.840 0.001 0.000 0.807 43 L CB 1.172 43.208 42.059 -0.038 0.000 1.209 43 L HN 0.548 8.778 8.230 -0.000 0.000 0.423 44 I N 0.339 120.953 120.570 0.073 0.000 2.603 44 I HA 0.728 4.898 4.170 0.000 0.000 0.300 44 I C -1.271 174.975 176.117 0.216 0.000 1.017 44 I CA -0.692 60.665 61.300 0.094 0.000 1.098 44 I CB 2.243 40.286 38.000 0.072 0.000 1.279 44 I HN 0.471 8.681 8.210 -0.000 0.000 0.437 45 F N 4.875 124.822 119.950 -0.004 0.000 2.622 45 F HA 0.591 5.118 4.527 0.000 0.000 0.318 45 F C 0.390 176.216 175.800 0.042 0.000 1.135 45 F CA 0.035 58.053 58.000 0.030 0.000 1.015 45 F CB 1.898 40.885 39.000 -0.021 0.000 1.275 45 F HN 0.998 9.298 8.300 -0.000 0.000 0.457 46 A N 3.510 125.863 122.820 -0.779 0.000 2.748 46 A HA 0.171 4.491 4.320 0.000 0.000 0.297 46 A C 1.687 179.135 177.584 -0.226 0.000 1.508 46 A CA 1.761 53.425 52.037 -0.621 0.000 0.799 46 A CB -2.224 16.246 19.000 -0.884 0.000 1.011 46 A HN 2.838 10.988 8.150 -0.000 0.000 0.500 47 G N -2.469 106.256 108.800 -0.125 0.000 2.141 47 G HA2 -0.203 3.757 3.960 0.000 0.000 0.242 47 G HA3 -0.203 3.757 3.960 0.000 0.000 0.242 47 G C -0.082 174.819 174.900 0.003 0.000 0.982 47 G CA 0.930 46.001 45.100 -0.048 0.000 0.662 47 G HN 1.242 9.532 8.290 -0.000 0.000 0.527 48 K N -0.323 120.092 120.400 0.025 0.000 2.426 48 K HA 0.504 4.824 4.320 0.000 0.000 0.251 48 K C -0.454 176.155 176.600 0.016 0.000 0.941 48 K CA -0.765 55.564 56.287 0.071 0.000 0.808 48 K CB 2.143 34.761 32.500 0.197 0.000 1.265 48 K HN 0.152 8.402 8.250 -0.000 0.000 0.432 49 Q N 3.467 123.272 119.800 0.009 0.000 2.296 49 Q HA 0.269 4.609 4.340 0.000 0.000 0.257 49 Q C -0.793 175.128 176.000 -0.132 0.000 0.942 49 Q CA -0.574 55.204 55.803 -0.041 0.000 0.939 49 Q CB 0.685 29.421 28.738 -0.003 0.000 1.198 49 Q HN 0.505 8.775 8.270 -0.000 0.000 0.429 50 L N 4.068 125.117 121.223 -0.291 0.000 2.513 50 L HA 0.113 4.454 4.340 0.000 0.000 0.272 50 L C 0.302 177.098 176.870 -0.123 0.000 1.187 50 L CA 0.522 55.065 54.840 -0.495 0.000 0.895 50 L CB 0.042 41.833 42.059 -0.446 0.000 1.147 50 L HN 0.592 8.822 8.230 -0.000 0.000 0.483 51 E N 1.878 122.119 120.200 0.068 0.000 2.222 51 E HA 0.096 4.446 4.350 0.000 0.000 0.272 51 E C -0.120 176.546 176.600 0.109 0.000 0.982 51 E CA -0.864 55.606 56.400 0.116 0.000 0.842 51 E CB 1.705 31.506 29.700 0.169 0.000 1.144 51 E HN 0.483 8.843 8.360 -0.000 0.000 0.397 52 D N 1.958 122.398 120.400 0.066 0.000 2.149 52 D HA -0.113 4.527 4.640 0.000 0.000 0.198 52 D C 1.831 178.165 176.300 0.057 0.000 0.990 52 D CA 1.242 55.271 54.000 0.050 0.000 0.839 52 D CB -0.279 40.540 40.800 0.032 0.000 0.948 52 D HN 0.717 9.087 8.370 -0.000 0.000 0.460 53 G N 0.760 109.596 108.800 0.061 0.000 2.432 53 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 53 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 53 G C 1.070 176.002 174.900 0.054 0.000 1.135 53 G CA 0.386 45.514 45.100 0.047 0.000 0.767 53 G HN 0.154 8.444 8.290 -0.000 0.000 0.550 54 R N 0.050 120.608 120.500 0.097 0.000 2.531 54 R HA 0.453 4.793 4.340 0.000 0.000 0.260 54 R C 0.262 176.625 176.300 0.105 0.000 1.144 54 R CA 0.095 56.252 56.100 0.094 0.000 1.171 54 R CB -0.238 30.139 30.300 0.128 0.000 1.199 54 R HN 0.236 8.506 8.270 -0.000 0.000 0.594 55 T N -2.923 111.678 114.554 0.077 0.000 2.950 55 T HA 0.343 4.693 4.350 0.000 0.000 0.288 55 T C 1.628 176.403 174.700 0.125 0.000 1.035 55 T CA -0.931 61.211 62.100 0.070 0.000 1.028 55 T CB 1.013 69.892 68.868 0.019 0.000 1.109 55 T HN 0.401 8.641 8.240 -0.000 0.000 0.514 56 L N 0.852 122.118 121.223 0.070 0.000 2.081 56 L HA -0.141 4.199 4.340 0.000 0.000 0.212 56 L C 3.100 180.001 176.870 0.051 0.000 1.080 56 L CA 1.658 56.526 54.840 0.047 0.000 0.754 56 L CB -0.771 41.267 42.059 -0.035 0.000 0.893 56 L HN 0.913 9.143 8.230 -0.000 0.000 0.433 57 S N -0.088 115.624 115.700 0.020 0.000 2.359 57 S HA -0.264 4.206 4.470 0.000 0.000 0.223 57 S C 1.655 176.253 174.600 -0.004 0.000 1.039 57 S CA 1.961 60.163 58.200 0.004 0.000 1.042 57 S CB -0.261 62.934 63.200 -0.009 0.000 0.915 57 S HN 0.427 8.737 8.310 -0.000 0.000 0.439 58 D N -0.225 120.144 120.400 -0.050 0.000 2.149 58 D HA -0.129 4.512 4.640 0.000 0.000 0.194 58 D C 1.133 177.285 176.300 -0.247 0.000 1.001 58 D CA 1.382 55.266 54.000 -0.194 0.000 0.849 58 D CB -0.337 40.252 40.800 -0.351 0.000 0.939 58 D HN 0.634 9.004 8.370 -0.000 0.000 0.449 59 Y N -0.374 119.956 120.300 0.049 0.000 2.470 59 Y HA 0.075 4.625 4.550 0.000 0.000 0.284 59 Y C 0.708 176.713 175.900 0.175 0.000 1.188 59 Y CA -0.206 57.966 58.100 0.121 0.000 1.269 59 Y CB -0.140 38.403 38.460 0.139 0.000 1.094 59 Y HN -0.140 8.140 8.280 -0.000 0.000 0.518 60 N N 0.820 119.630 118.700 0.182 0.000 2.735 60 N HA -0.246 4.494 4.740 0.000 0.000 0.248 60 N C -0.848 174.745 175.510 0.138 0.000 1.083 60 N CA 0.270 53.413 53.050 0.155 0.000 0.703 60 N CB -1.489 37.103 38.487 0.175 0.000 1.005 60 N HN 0.410 8.790 8.380 -0.000 0.000 0.550 61 I N 0.955 121.509 120.570 -0.027 0.000 2.471 61 I HA 0.077 4.247 4.170 0.000 0.000 0.286 61 I C 1.026 177.062 176.117 -0.135 0.000 1.079 61 I CA 0.263 61.390 61.300 -0.288 0.000 1.398 61 I CB 0.762 38.475 38.000 -0.478 0.000 1.403 61 I HN 0.256 8.466 8.210 -0.000 0.000 0.530 62 Q N 5.196 124.939 119.800 -0.095 0.000 2.495 62 Q HA 0.382 4.722 4.340 0.000 0.000 0.283 62 Q C -0.686 175.274 176.000 -0.067 0.000 1.097 62 Q CA -1.260 54.516 55.803 -0.046 0.000 0.836 62 Q CB 1.768 30.514 28.738 0.013 0.000 1.426 62 Q HN 0.475 8.745 8.270 -0.000 0.000 0.459 63 K N 0.762 121.129 120.400 -0.054 0.000 2.511 63 K HA -0.104 4.216 4.320 0.000 0.000 0.280 63 K C -0.609 175.957 176.600 -0.056 0.000 1.008 63 K CA 0.667 56.909 56.287 -0.075 0.000 1.050 63 K CB 0.180 32.649 32.500 -0.052 0.000 0.889 63 K HN 0.666 8.916 8.250 -0.000 0.000 0.484 64 E N -0.253 119.868 120.200 -0.131 0.000 3.927 64 E HA -0.189 4.162 4.350 0.000 0.000 0.330 64 E C -0.743 175.914 176.600 0.094 0.000 0.751 64 E CA 0.722 57.094 56.400 -0.046 0.000 1.254 64 E CB -1.417 28.353 29.700 0.116 0.000 1.643 64 E HN 0.745 9.105 8.360 -0.000 0.000 0.430 65 S N 0.714 116.419 115.700 0.007 0.000 2.566 65 S HA 0.160 4.630 4.470 0.000 0.000 0.280 65 S C 0.277 174.931 174.600 0.090 0.000 1.343 65 S CA 0.375 58.611 58.200 0.060 0.000 1.036 65 S CB 0.943 64.064 63.200 -0.133 0.000 0.866 65 S HN 0.177 8.487 8.310 -0.000 0.000 0.526 66 T N 4.009 118.667 114.554 0.172 0.000 2.770 66 T HA 0.456 4.806 4.350 0.000 0.000 0.283 66 T C -0.256 174.454 174.700 0.017 0.000 0.988 66 T CA -0.487 61.666 62.100 0.088 0.000 0.957 66 T CB 0.283 69.170 68.868 0.032 0.000 0.930 66 T HN 0.333 8.573 8.240 -0.000 0.000 0.443 67 L N 3.313 124.490 121.223 -0.077 0.000 2.343 67 L HA 0.536 4.876 4.340 0.000 0.000 0.275 67 L C -0.166 176.594 176.870 -0.184 0.000 1.056 67 L CA -0.978 53.835 54.840 -0.046 0.000 0.804 67 L CB 0.887 42.909 42.059 -0.061 0.000 1.203 67 L HN 0.675 8.905 8.230 -0.000 0.000 0.440 68 H N 1.908 121.032 119.070 0.089 0.000 2.511 68 H HA 0.372 4.928 4.556 0.000 0.000 0.328 68 H C -0.723 174.624 175.328 0.032 0.000 1.044 68 H CA -0.536 55.546 56.048 0.056 0.000 1.212 68 H CB 1.862 31.654 29.762 0.050 0.000 1.428 68 H HN 0.295 8.575 8.280 -0.000 0.000 0.483 69 L N 4.972 126.267 121.223 0.120 0.000 2.260 69 L HA 0.445 4.785 4.340 0.000 0.000 0.289 69 L C -1.040 175.872 176.870 0.069 0.000 1.057 69 L CA -0.114 54.767 54.840 0.070 0.000 0.811 69 L CB 0.323 42.406 42.059 0.040 0.000 1.184 69 L HN 0.456 8.686 8.230 -0.000 0.000 0.429 70 V N 5.863 125.807 119.914 0.051 0.000 3.040 70 V HA 0.600 4.720 4.120 0.000 0.000 0.312 70 V C -0.439 175.669 176.094 0.022 0.000 1.115 70 V CA -0.677 61.646 62.300 0.039 0.000 0.998 70 V CB 2.519 34.366 31.823 0.040 0.000 1.042 70 V HN 0.684 8.874 8.190 -0.000 0.000 0.433 71 L N 2.918 124.150 121.223 0.015 0.000 2.327 71 L HA 0.685 5.025 4.340 0.000 0.000 0.258 71 L C -0.419 176.455 176.870 0.006 0.000 1.024 71 L CA -0.826 54.020 54.840 0.011 0.000 0.825 71 L CB 2.372 44.437 42.059 0.010 0.000 1.386 71 L HN 0.470 8.700 8.230 -0.000 0.000 0.417 72 R N 1.264 121.768 120.500 0.005 0.000 2.474 72 R HA 0.739 5.079 4.340 0.000 0.000 0.295 72 R C -1.488 174.813 176.300 0.003 0.000 0.980 72 R CA -0.789 55.313 56.100 0.003 0.000 0.934 72 R CB 1.626 31.928 30.300 0.004 0.000 1.101 72 R HN 0.348 8.618 8.270 -0.000 0.000 0.469 73 L N 3.326 124.550 121.223 0.002 0.000 2.356 73 L HA 0.495 4.835 4.340 0.000 0.000 0.277 73 L C -0.017 176.854 176.870 0.001 0.000 0.996 73 L CA -0.918 53.923 54.840 0.002 0.000 0.822 73 L CB 1.711 43.770 42.059 0.001 0.000 1.256 73 L HN 0.560 8.790 8.230 -0.000 0.000 0.413 74 R N 1.747 122.248 120.500 0.001 0.000 2.649 74 R HA 0.860 5.200 4.340 0.000 0.000 0.270 74 R C 0.058 176.358 176.300 0.001 0.000 1.105 74 R CA -0.294 55.807 56.100 0.001 0.000 1.193 74 R CB 0.385 30.685 30.300 0.001 0.000 1.120 74 R HN 0.759 9.029 8.270 -0.000 0.000 0.561 75 G N -1.180 107.620 108.800 0.000 0.000 3.055 75 G HA2 0.398 4.359 3.960 0.000 0.000 0.686 75 G HA3 0.398 4.359 3.960 0.000 0.000 0.686 75 G C -0.167 174.733 174.900 -0.000 0.000 1.087 75 G CA -0.521 44.579 45.100 0.000 0.000 0.779 75 G HN 1.232 9.522 8.290 -0.000 0.000 0.599 76 G N 0.000 108.800 108.800 -0.001 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 76 G HN 0.000 8.290 8.290 -0.000 0.000 0.925