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 2kjy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPMSTTEVRE RRRSYLTPVR DEESESQRKA RSRQARQSRR STQGVTLTDL DATA SEQUENCE QEAEKTIGRS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 P HA 0.213 4.633 4.420 0.000 0.000 0.274 2 P C -1.435 175.865 177.300 -0.000 0.000 1.256 2 P CA -0.562 62.539 63.100 0.000 0.000 0.795 2 P CB 1.024 32.725 31.700 0.001 0.000 1.038 3 M N -0.495 119.105 119.600 -0.000 0.000 2.423 3 M HA 0.208 4.688 4.480 -0.001 0.000 0.335 3 M C 0.417 176.716 176.300 -0.001 0.000 1.177 3 M CA -0.546 54.753 55.300 -0.001 0.000 1.038 3 M CB 2.431 35.030 32.600 -0.001 0.000 1.641 3 M HN -0.085 8.205 8.290 0.000 0.000 0.455 4 S N 0.392 116.091 115.700 -0.001 0.000 2.470 4 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 4 S C 1.829 176.427 174.600 -0.002 0.000 1.006 4 S CA 1.948 60.147 58.200 -0.001 0.000 0.934 4 S CB -0.066 63.133 63.200 -0.002 0.000 0.778 4 S HN 0.456 8.765 8.310 -0.002 0.000 0.517 5 T N -0.582 113.970 114.554 -0.003 0.000 2.803 5 T HA -0.311 4.035 4.350 -0.006 0.000 0.269 5 T C 1.641 176.339 174.700 -0.003 0.000 1.052 5 T CA 3.100 65.197 62.100 -0.005 0.000 1.136 5 T CB -0.483 68.381 68.868 -0.005 0.000 0.864 5 T HN -0.041 8.164 8.240 -0.003 0.034 0.467 6 T N -0.728 113.825 114.554 -0.001 0.000 2.822 6 T HA -0.431 3.920 4.350 0.002 0.000 0.270 6 T C 1.975 176.677 174.700 0.003 0.000 1.064 6 T CA 3.212 65.313 62.100 0.002 0.000 1.131 6 T CB -0.444 68.425 68.868 0.002 0.000 0.858 6 T HN -0.443 7.775 8.240 -0.001 0.022 0.483 7 E N 2.566 122.767 120.200 0.002 0.000 2.028 7 E HA -0.218 4.135 4.350 0.005 0.000 0.190 7 E C 1.577 178.179 176.600 0.002 0.000 0.984 7 E CA 2.941 59.343 56.400 0.003 0.000 0.800 7 E CB 0.012 29.713 29.700 0.002 0.000 0.758 7 E HN -0.362 7.844 8.360 0.000 0.154 0.448 8 V N 0.191 120.104 119.914 -0.002 0.000 2.667 8 V HA -0.293 3.824 4.120 -0.005 0.000 0.252 8 V C 1.597 177.685 176.094 -0.009 0.000 1.065 8 V CA 2.662 64.957 62.300 -0.007 0.000 1.083 8 V CB -0.309 31.506 31.823 -0.012 0.000 0.692 8 V HN -0.741 7.447 8.190 -0.003 0.000 0.468 9 R N 0.114 120.611 120.500 -0.006 0.000 2.062 9 R HA -0.345 3.986 4.340 -0.015 0.000 0.231 9 R C 1.745 178.051 176.300 0.009 0.000 1.136 9 R CA 3.980 60.077 56.100 -0.005 0.000 0.948 9 R CB -0.192 30.107 30.300 -0.002 0.000 0.845 9 R HN 0.473 8.713 8.270 -0.004 0.027 0.430 10 E N -1.146 119.062 120.200 0.014 0.000 2.072 10 E HA -0.311 4.058 4.350 0.031 0.000 0.191 10 E C 2.364 178.986 176.600 0.036 0.000 0.985 10 E CA 3.021 59.437 56.400 0.026 0.000 0.801 10 E CB -0.150 29.562 29.700 0.019 0.000 0.750 10 E HN -0.649 7.717 8.360 0.010 0.000 0.452 11 R N -1.947 118.569 120.500 0.027 0.000 2.120 11 R HA -0.246 4.119 4.340 0.041 0.000 0.234 11 R C 2.530 178.858 176.300 0.048 0.000 1.123 11 R CA 2.989 59.109 56.100 0.034 0.000 0.975 11 R CB 0.038 30.349 30.300 0.019 0.000 0.866 11 R HN -0.524 7.756 8.270 0.017 0.000 0.446 12 R N -2.059 118.452 120.500 0.019 0.000 2.153 12 R HA -0.183 4.135 4.340 -0.037 0.000 0.218 12 R C 2.207 178.532 176.300 0.042 0.000 1.072 12 R CA 2.417 58.501 56.100 -0.027 0.000 0.990 12 R CB -0.176 30.076 30.300 -0.081 0.000 0.889 12 R HN -0.364 7.807 8.270 0.008 0.103 0.452 13 R N -1.974 118.594 120.500 0.113 0.000 2.119 13 R HA -0.040 4.488 4.340 0.313 0.000 0.222 13 R C 2.043 178.535 176.300 0.320 0.000 1.088 13 R CA 2.164 58.408 56.100 0.240 0.000 0.984 13 R CB 0.284 30.656 30.300 0.119 0.000 0.884 13 R HN -0.455 7.735 8.270 0.068 0.121 0.447 14 S N -0.276 115.541 115.700 0.195 0.000 2.419 14 S HA -0.242 4.267 4.470 0.064 0.000 0.235 14 S C 2.037 176.706 174.600 0.115 0.000 1.019 14 S CA 2.586 60.855 58.200 0.115 0.000 0.982 14 S CB -0.155 63.091 63.200 0.078 0.000 0.789 14 S HN -0.249 8.148 8.310 0.145 0.000 0.490 15 Y N 1.213 121.513 120.300 -0.000 0.000 2.271 15 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 15 Y C -0.186 175.714 175.900 -0.000 0.000 1.189 15 Y CA 1.145 59.245 58.100 -0.000 0.000 1.229 15 Y CB -0.194 38.266 38.460 -0.000 0.000 0.973 15 Y HN -0.577 7.943 8.280 0.442 0.025 0.537 16 L N -2.608 118.052 121.223 -0.939 0.000 3.320 16 L HA 0.423 4.430 4.340 -0.555 0.000 0.331 16 L C -0.195 176.465 176.870 -0.349 0.000 1.306 16 L CA -0.556 53.791 54.840 -0.821 0.000 0.892 16 L CB 0.764 41.954 42.059 -1.448 0.000 1.337 16 L HN -0.592 7.312 8.230 -0.472 0.043 0.604 17 T N 0.727 115.176 114.554 -0.175 0.000 2.665 17 T HA -0.112 4.212 4.350 -0.042 0.000 0.268 17 T C -1.259 173.394 174.700 -0.078 0.000 1.035 17 T CA 3.948 66.003 62.100 -0.074 0.000 1.151 17 T CB -1.491 67.358 68.868 -0.033 0.000 0.862 17 T HN -0.011 8.032 8.240 -0.151 0.106 0.438 18 P HA 0.199 4.588 4.420 -0.052 0.000 0.258 18 P C -0.835 176.413 177.300 -0.088 0.000 1.647 18 P CA -0.864 62.194 63.100 -0.070 0.000 1.099 18 P CB -0.179 31.487 31.700 -0.057 0.000 1.604 19 V N 5.380 125.247 119.914 -0.079 0.000 3.305 19 V HA -0.397 3.657 4.120 -0.110 0.000 0.269 19 V C 0.950 177.010 176.094 -0.056 0.000 1.157 19 V CA 1.957 64.210 62.300 -0.079 0.000 1.157 19 V CB -0.384 31.405 31.823 -0.057 0.000 0.772 19 V HN -0.158 7.994 8.190 -0.064 0.000 0.498 20 R N -1.297 119.175 120.500 -0.046 0.000 2.185 20 R HA -0.386 3.937 4.340 -0.027 0.000 0.247 20 R C 1.369 177.648 176.300 -0.034 0.000 1.159 20 R CA 2.942 59.022 56.100 -0.033 0.000 0.988 20 R CB -1.132 29.150 30.300 -0.029 0.000 0.871 20 R HN 0.165 8.336 8.270 -0.047 0.071 0.458 21 D N -1.250 119.123 120.400 -0.044 0.000 2.194 21 D HA -0.162 4.459 4.640 -0.031 0.000 0.204 21 D C 1.445 177.723 176.300 -0.038 0.000 0.964 21 D CA 3.187 57.163 54.000 -0.040 0.000 0.846 21 D CB 0.455 41.225 40.800 -0.050 0.000 0.962 21 D HN -0.619 7.685 8.370 -0.055 0.033 0.490 22 E N 0.874 121.046 120.200 -0.047 0.000 2.150 22 E HA -0.265 4.066 4.350 -0.033 0.000 0.193 22 E C 2.453 179.039 176.600 -0.023 0.000 0.985 22 E CA 2.868 59.246 56.400 -0.037 0.000 0.814 22 E CB -0.101 29.571 29.700 -0.047 0.000 0.752 22 E HN -0.117 8.073 8.360 -0.059 0.135 0.466 23 E N -0.141 120.045 120.200 -0.023 0.000 2.051 23 E HA -0.163 4.179 4.350 -0.013 0.000 0.189 23 E C 2.470 179.063 176.600 -0.013 0.000 0.979 23 E CA 2.732 59.123 56.400 -0.016 0.000 0.803 23 E CB 0.090 29.780 29.700 -0.016 0.000 0.761 23 E HN -0.466 7.763 8.360 -0.029 0.114 0.451 24 S N -0.123 115.568 115.700 -0.015 0.000 2.383 24 S HA -0.303 4.161 4.470 -0.010 0.000 0.227 24 S C 1.760 176.353 174.600 -0.011 0.000 1.026 24 S CA 4.378 62.571 58.200 -0.012 0.000 0.981 24 S CB -0.258 62.934 63.200 -0.014 0.000 0.818 24 S HN -0.511 7.788 8.310 -0.019 0.000 0.472 25 E N 1.755 121.948 120.200 -0.013 0.000 2.077 25 E HA -0.291 4.054 4.350 -0.008 0.000 0.193 25 E C 2.198 178.795 176.600 -0.007 0.000 0.989 25 E CA 3.231 59.625 56.400 -0.010 0.000 0.800 25 E CB -0.081 29.612 29.700 -0.012 0.000 0.746 25 E HN 0.039 8.284 8.360 -0.016 0.105 0.452 26 S N -0.728 114.968 115.700 -0.007 0.000 2.406 26 S HA -0.295 4.174 4.470 -0.002 0.000 0.228 26 S C 2.494 177.092 174.600 -0.003 0.000 1.020 26 S CA 3.062 61.259 58.200 -0.004 0.000 0.965 26 S CB -0.014 63.184 63.200 -0.004 0.000 0.798 26 S HN -0.466 7.839 8.310 -0.009 0.000 0.488 27 Q N 2.327 122.124 119.800 -0.005 0.000 2.049 27 Q HA -0.219 4.120 4.340 -0.003 0.000 0.198 27 Q C 2.502 178.500 176.000 -0.003 0.000 0.971 27 Q CA 3.036 58.837 55.803 -0.004 0.000 0.833 27 Q CB -0.229 28.506 28.738 -0.005 0.000 0.896 27 Q HN -0.302 7.883 8.270 -0.006 0.081 0.434 28 R N -1.081 119.416 120.500 -0.004 0.000 2.096 28 R HA -0.339 3.999 4.340 -0.003 0.000 0.235 28 R C 2.497 178.796 176.300 -0.002 0.000 1.127 28 R CA 3.415 59.513 56.100 -0.003 0.000 0.968 28 R CB -0.182 30.116 30.300 -0.004 0.000 0.861 28 R HN 0.166 8.433 8.270 -0.005 0.000 0.440 29 K N -0.508 119.891 120.400 -0.002 0.000 2.057 29 K HA -0.231 4.089 4.320 -0.001 0.000 0.206 29 K C 2.043 178.642 176.600 -0.000 0.000 1.050 29 K CA 3.041 59.328 56.287 -0.001 0.000 0.935 29 K CB -0.159 32.341 32.500 -0.000 0.000 0.715 29 K HN -0.473 7.763 8.250 -0.003 0.013 0.439 30 A N -1.209 121.610 122.820 -0.001 0.000 1.972 30 A HA -0.237 4.083 4.320 0.000 0.000 0.219 30 A C 2.093 179.677 177.584 -0.000 0.000 1.169 30 A CA 3.039 55.076 52.037 -0.000 0.000 0.635 30 A CB -0.831 18.169 19.000 -0.000 0.000 0.810 30 A HN -0.280 7.869 8.150 -0.001 0.000 0.446 31 R N -1.869 118.631 120.500 -0.001 0.000 2.073 31 R HA -0.295 4.044 4.340 -0.001 0.000 0.229 31 R C 1.905 178.204 176.300 -0.001 0.000 1.120 31 R CA 3.263 59.362 56.100 -0.001 0.000 0.967 31 R CB -0.019 30.280 30.300 -0.001 0.000 0.862 31 R HN -0.255 7.996 8.270 -0.001 0.019 0.436 32 S N -0.746 114.954 115.700 -0.001 0.000 2.395 32 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 32 S C 2.020 176.620 174.600 0.000 0.000 1.027 32 S CA 2.992 61.191 58.200 -0.000 0.000 0.965 32 S CB -0.174 63.025 63.200 -0.000 0.000 0.812 32 S HN -0.350 7.960 8.310 -0.001 0.000 0.482 33 R N 1.375 121.875 120.500 0.000 0.000 2.066 33 R HA -0.305 4.035 4.340 0.001 0.000 0.232 33 R C 2.516 178.816 176.300 0.000 0.000 1.131 33 R CA 3.554 59.655 56.100 0.001 0.000 0.955 33 R CB -0.121 30.179 30.300 0.001 0.000 0.851 33 R HN 0.184 8.454 8.270 0.000 0.000 0.432 34 Q N -1.661 118.139 119.800 0.000 0.000 2.172 34 Q HA -0.217 4.123 4.340 0.000 0.000 0.200 34 Q C 2.255 178.255 176.000 0.000 0.000 0.964 34 Q CA 2.873 58.676 55.803 0.000 0.000 0.855 34 Q CB 0.193 28.931 28.738 0.000 0.000 0.918 34 Q HN -0.496 7.774 8.270 0.000 0.000 0.444 35 A N 0.739 123.558 122.820 -0.000 0.000 1.855 35 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 35 A C 1.692 179.276 177.584 -0.000 0.000 1.191 35 A CA 3.006 55.043 52.037 -0.000 0.000 0.613 35 A CB -0.555 18.444 19.000 -0.000 0.000 0.829 35 A HN -0.087 8.063 8.150 -0.000 0.000 0.442 36 R N -1.649 118.851 120.500 0.000 0.000 2.120 36 R HA -0.392 3.948 4.340 0.000 0.000 0.234 36 R C 1.804 178.104 176.300 0.000 0.000 1.123 36 R CA 3.416 59.516 56.100 0.000 0.000 0.975 36 R CB -0.102 30.198 30.300 0.000 0.000 0.866 36 R HN -0.012 8.151 8.270 0.000 0.107 0.446 37 Q N -1.201 118.600 119.800 0.000 0.000 2.119 37 Q HA -0.274 4.067 4.340 0.001 0.000 0.201 37 Q C 2.111 178.112 176.000 0.000 0.000 0.972 37 Q CA 3.354 59.157 55.803 0.000 0.000 0.847 37 Q CB -0.117 28.622 28.738 0.001 0.000 0.903 37 Q HN -0.301 7.955 8.270 0.000 0.014 0.433 38 S N 0.167 115.867 115.700 0.000 0.000 2.387 38 S HA -0.267 4.203 4.470 0.000 0.000 0.226 38 S C 2.098 176.698 174.600 0.000 0.000 1.026 38 S CA 3.772 61.972 58.200 0.000 0.000 0.972 38 S CB -0.177 63.023 63.200 0.000 0.000 0.814 38 S HN -0.223 7.987 8.310 0.000 0.101 0.477 39 R N 2.382 122.882 120.500 0.000 0.000 2.061 39 R HA -0.314 4.026 4.340 0.000 0.000 0.230 39 R C 2.334 178.634 176.300 0.000 0.000 1.140 39 R CA 3.890 59.990 56.100 0.000 0.000 0.940 39 R CB 0.215 30.515 30.300 0.000 0.000 0.839 39 R HN -0.405 7.865 8.270 0.000 0.000 0.429 40 R N -2.399 118.101 120.500 0.000 0.000 2.152 40 R HA -0.168 4.335 4.340 0.000 -0.162 0.232 40 R C 1.636 177.936 176.300 0.000 0.000 1.117 40 R CA 2.117 58.217 56.100 0.000 0.000 0.981 40 R CB -1.050 29.251 30.300 0.000 0.000 0.870 40 R HN -0.327 7.943 8.270 0.000 0.000 0.451 41 S N -1.386 114.314 115.700 0.000 0.000 2.343 41 S HA -0.205 4.265 4.470 0.000 0.000 0.219 41 S C 1.859 176.459 174.600 0.000 0.000 1.033 41 S CA 3.206 61.406 58.200 0.000 0.000 1.014 41 S CB -0.163 63.037 63.200 0.000 0.000 0.915 41 S HN -0.358 7.847 8.310 0.000 0.105 0.435 42 T N 1.584 116.138 114.554 0.000 0.000 2.699 42 T HA -0.316 4.034 4.350 0.000 0.000 0.268 42 T C 0.345 175.046 174.700 0.000 0.000 1.036 42 T CA 2.954 65.054 62.100 0.000 0.000 1.147 42 T CB 0.400 69.268 68.868 0.000 0.000 0.862 42 T HN -0.556 7.685 8.240 0.000 0.000 0.446 43 Q N -3.552 116.248 119.800 0.000 0.000 3.074 43 Q HA 0.081 4.421 4.340 0.000 0.000 0.329 43 Q C -0.966 175.034 176.000 0.000 0.000 0.839 43 Q CA -0.094 55.709 55.803 0.000 0.000 0.853 43 Q CB 1.700 30.438 28.738 0.000 0.000 1.474 43 Q HN -0.611 7.653 8.270 0.000 0.006 0.481 44 G N -1.133 107.668 108.800 0.000 0.000 2.443 44 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 44 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 44 G C 0.485 175.385 174.900 0.000 0.000 1.131 44 G CA 1.086 46.186 45.100 0.000 0.000 0.775 44 G HN 0.524 8.814 8.290 0.000 0.000 0.547 45 V N -4.454 115.460 119.914 0.000 0.000 1.571 45 V HA -0.411 3.709 4.120 0.000 0.000 0.066 45 V C -0.711 175.383 176.094 0.000 0.000 1.481 45 V CA 1.292 63.592 62.300 0.000 0.000 2.255 45 V CB -1.151 30.672 31.823 0.000 0.000 1.591 45 V HN 0.058 8.219 8.190 0.000 0.029 0.919 46 T N -5.028 109.526 114.554 0.000 0.000 4.093 46 T HA -0.438 3.952 4.350 0.000 -0.040 0.334 46 T C -0.484 174.216 174.700 0.000 0.000 0.773 46 T CA 1.850 63.950 62.100 0.000 0.000 1.900 46 T CB -0.637 68.231 68.868 0.000 0.000 1.911 46 T HN -0.022 8.091 8.240 0.000 0.127 0.844 47 L N -3.588 117.635 121.223 0.000 0.000 2.463 47 L HA 0.129 4.469 4.340 0.000 0.000 0.208 47 L C 0.756 177.627 176.870 0.000 0.000 1.082 47 L CA 2.332 57.172 54.840 0.000 0.000 0.997 47 L CB 0.790 42.849 42.059 -0.000 0.000 1.953 47 L HN -0.633 7.547 8.230 0.000 0.050 0.499 48 T N 2.186 116.740 114.554 0.000 0.000 2.915 48 T HA -0.329 4.021 4.350 0.000 0.000 0.269 48 T C 0.979 175.679 174.700 0.000 0.000 1.071 48 T CA 4.962 67.062 62.100 0.000 0.000 1.132 48 T CB -0.305 68.564 68.868 0.000 0.000 0.878 48 T HN 0.083 8.323 8.240 0.000 0.000 0.479 49 D N 0.649 121.049 120.400 0.000 0.000 2.178 49 D HA -0.256 4.384 4.640 0.000 0.000 0.202 49 D C 1.567 177.867 176.300 0.000 0.000 0.974 49 D CA 2.711 56.712 54.000 0.000 0.000 0.841 49 D CB -0.941 39.859 40.800 0.000 0.000 0.953 49 D HN -0.029 8.317 8.370 0.000 0.024 0.478 50 L N 0.435 121.658 121.223 0.000 0.000 2.046 50 L HA -0.376 3.965 4.340 0.000 0.000 0.208 50 L C 1.885 178.755 176.870 0.000 0.000 1.077 50 L CA 2.787 57.627 54.840 0.000 0.000 0.747 50 L CB -0.025 42.034 42.059 0.000 0.000 0.896 50 L HN -0.756 7.364 8.230 0.000 0.110 0.432 51 Q N -0.741 119.059 119.800 0.000 0.000 2.079 51 Q HA -0.372 3.968 4.340 0.000 0.000 0.200 51 Q C 2.398 178.399 176.000 0.000 0.000 0.974 51 Q CA 3.200 59.003 55.803 0.000 0.000 0.840 51 Q CB -0.017 28.722 28.738 0.000 0.000 0.898 51 Q HN -0.615 7.655 8.270 0.000 0.000 0.430 52 E N -0.614 119.586 120.200 0.000 0.000 2.077 52 E HA -0.273 4.078 4.350 0.001 0.000 0.193 52 E C 2.160 178.761 176.600 0.001 0.000 0.989 52 E CA 2.673 59.073 56.400 0.001 0.000 0.800 52 E CB -0.194 29.506 29.700 0.001 0.000 0.746 52 E HN -0.457 7.903 8.360 0.000 0.000 0.452 53 A N -0.513 122.307 122.820 0.001 0.000 1.972 53 A HA -0.136 4.184 4.320 0.001 0.000 0.219 53 A C 2.287 179.872 177.584 0.001 0.000 1.169 53 A CA 3.067 55.104 52.037 0.001 0.000 0.635 53 A CB -0.410 18.590 19.000 0.000 0.000 0.810 53 A HN 0.399 8.441 8.150 0.000 0.108 0.446 54 E N -2.214 117.986 120.200 0.000 0.000 2.107 54 E HA -0.242 4.109 4.350 0.000 0.000 0.191 54 E C 1.627 178.227 176.600 0.001 0.000 0.982 54 E CA 2.263 58.663 56.400 0.001 0.000 0.809 54 E CB 0.134 29.834 29.700 0.000 0.000 0.756 54 E HN -0.634 7.622 8.360 0.000 0.104 0.459 55 K N -2.225 118.175 120.400 0.001 0.000 2.062 55 K HA -0.133 4.188 4.320 0.001 0.000 0.205 55 K C 2.112 178.712 176.600 0.001 0.000 1.051 55 K CA 1.849 58.136 56.287 0.001 0.000 0.941 55 K CB 0.281 32.782 32.500 0.001 0.000 0.719 55 K HN -0.457 7.715 8.250 0.001 0.078 0.440 56 T N -3.460 111.095 114.554 0.001 0.000 2.788 56 T HA -0.193 4.157 4.350 0.001 0.000 0.268 56 T C 0.856 175.557 174.700 0.001 0.000 1.044 56 T CA 1.947 64.048 62.100 0.001 0.000 1.139 56 T CB 0.683 69.552 68.868 0.001 0.000 0.867 56 T HN -0.326 7.915 8.240 0.001 0.000 0.454 57 I N -0.831 119.740 120.570 0.001 0.000 9.092 57 I HA -0.447 3.724 4.170 0.001 0.000 0.126 57 I C -0.766 175.352 176.117 0.001 0.000 1.832 57 I CA 0.654 61.954 61.300 0.001 0.000 2.088 57 I CB -0.278 37.722 38.000 0.001 0.000 3.892 57 I HN -0.672 7.528 8.210 0.001 0.011 0.185 58 G N 2.955 111.756 108.800 0.001 0.000 2.805 58 G HA2 0.282 4.242 3.960 0.001 0.000 0.283 58 G HA3 0.282 4.242 3.960 0.001 0.000 0.283 58 G C -1.807 173.093 174.900 0.001 0.000 1.508 58 G CA -0.141 44.959 45.100 0.001 0.000 1.042 58 G HN 0.180 8.471 8.290 0.001 0.000 0.543 59 R N 1.629 122.130 120.500 0.001 0.000 3.173 59 R HA 0.509 4.850 4.340 0.001 0.000 0.225 59 R C 0.038 176.339 176.300 0.001 0.000 1.587 59 R CA -0.510 55.590 56.100 0.001 0.000 1.033 59 R CB 0.965 31.265 30.300 0.001 0.000 1.804 59 R HN 0.404 8.675 8.270 0.001 0.000 0.526 60 S N 0.000 115.700 115.700 0.001 0.000 2.498 60 S HA 0.000 4.470 4.470 0.001 0.000 0.327 60 S CA 0.000 58.200 58.200 0.001 0.000 1.107 60 S CB 0.000 63.200 63.200 0.001 0.000 0.593 60 S HN 0.000 8.310 8.310 0.001 0.000 0.517