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 2kw3_1_B DATA FIRST_RESID 23 DATA SEQUENCE GAGEPTTLLQ RLRGTISKAV QNKVEGILQD VQKFSDNDKL YLYLQLPSGP DATA SEQUENCE TTGDKSSEPS TLSNEEYM 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 23 G C 0.000 174.901 174.900 0.002 0.000 0.946 23 G CA 0.000 45.101 45.100 0.002 0.000 0.502 24 A N -0.576 122.245 122.820 0.002 0.000 6.848 24 A HA -0.113 4.208 4.320 0.001 0.000 0.247 24 A C -0.959 176.625 177.584 0.001 0.000 2.199 24 A CA -0.439 51.599 52.037 0.001 0.000 0.681 24 A CB 0.197 19.198 19.000 0.001 0.000 1.069 24 A HN -0.141 8.010 8.150 0.002 0.000 0.381 25 G N -1.666 107.135 108.800 0.001 0.000 2.491 25 G HA2 0.249 4.210 3.960 0.001 0.000 0.327 25 G HA3 0.249 4.210 3.960 0.001 0.000 0.327 25 G C -1.551 173.350 174.900 0.001 0.000 1.189 25 G CA -0.227 44.874 45.100 0.001 0.000 0.956 25 G HN 0.335 8.626 8.290 0.001 0.000 0.491 26 E N -1.164 119.037 120.200 0.001 0.000 3.191 26 E HA 0.159 4.509 4.350 0.001 0.000 0.303 26 E C -2.395 174.206 176.600 0.001 0.000 1.197 26 E CA -2.096 54.304 56.400 0.001 0.000 0.901 26 E CB -0.031 29.670 29.700 0.001 0.000 1.446 26 E HN 0.059 8.419 8.360 0.001 0.000 0.385 27 P HA -0.037 4.383 4.420 0.000 0.000 0.271 27 P C -0.817 176.483 177.300 0.000 0.000 1.218 27 P CA -0.166 62.935 63.100 0.000 0.000 0.780 27 P CB 0.459 32.159 31.700 0.000 0.000 0.901 28 T N -2.161 112.393 114.554 0.000 0.000 0.541 28 T HA -0.336 4.014 4.350 0.000 0.000 0.774 28 T C -0.051 174.649 174.700 0.000 0.000 0.992 28 T CA 0.801 62.901 62.100 0.000 0.000 4.077 28 T CB -0.268 68.600 68.868 0.000 0.000 2.303 28 T HN 0.047 8.287 8.240 0.000 0.000 0.398 29 T N -2.057 112.497 114.554 0.000 0.000 2.813 29 T HA 0.003 4.353 4.350 0.000 0.000 0.297 29 T C 1.300 176.000 174.700 0.000 0.000 1.036 29 T CA -0.653 61.448 62.100 0.000 0.000 1.044 29 T CB 0.990 69.858 68.868 0.000 0.000 0.993 29 T HN 0.181 8.421 8.240 0.000 0.000 0.535 30 L N 0.975 122.198 121.223 0.000 0.000 2.023 30 L HA -0.178 4.163 4.340 0.000 0.000 0.205 30 L C 1.757 178.627 176.870 0.000 0.000 1.073 30 L CA 3.086 57.926 54.840 0.000 0.000 0.745 30 L CB -0.330 41.729 42.059 0.001 0.000 0.900 30 L HN 0.327 8.557 8.230 0.000 0.000 0.435 31 L N -2.894 118.329 121.223 0.000 0.000 2.042 31 L HA -0.483 3.857 4.340 -0.000 0.000 0.210 31 L C 2.207 179.077 176.870 -0.000 0.000 1.076 31 L CA 2.960 57.800 54.840 -0.000 0.000 0.749 31 L CB -0.385 41.674 42.059 -0.000 0.000 0.893 31 L HN -0.259 7.972 8.230 0.000 0.000 0.432 32 Q N -1.554 118.245 119.800 -0.000 0.000 2.062 32 Q HA -0.328 4.012 4.340 -0.000 0.000 0.196 32 Q C 2.022 178.022 176.000 -0.000 0.000 0.967 32 Q CA 3.204 59.007 55.803 -0.000 0.000 0.832 32 Q CB -0.192 28.546 28.738 -0.000 0.000 0.899 32 Q HN -0.351 7.910 8.270 -0.000 0.009 0.442 33 R N -1.186 119.314 120.500 -0.000 0.000 2.139 33 R HA -0.288 4.052 4.340 -0.000 0.000 0.243 33 R C 1.890 178.190 176.300 -0.000 0.000 1.145 33 R CA 2.924 59.024 56.100 -0.000 0.000 0.976 33 R CB -0.174 30.126 30.300 0.000 0.000 0.866 33 R HN -0.150 8.006 8.270 -0.000 0.114 0.449 34 L N -5.052 116.171 121.223 -0.000 0.000 2.357 34 L HA 0.130 4.469 4.340 -0.001 0.000 0.211 34 L C 2.307 179.177 176.870 -0.001 0.000 1.075 34 L CA 1.557 56.396 54.840 -0.001 0.000 0.830 34 L CB 0.506 42.565 42.059 -0.000 0.000 0.996 34 L HN -0.388 7.811 8.230 -0.000 0.030 0.467 35 R N 0.291 120.790 120.500 -0.001 0.000 2.117 35 R HA -0.366 3.974 4.340 -0.001 0.000 0.243 35 R C 2.612 178.911 176.300 -0.001 0.000 1.143 35 R CA 3.172 59.271 56.100 -0.001 0.000 0.968 35 R CB -0.284 30.015 30.300 -0.001 0.000 0.863 35 R HN 0.019 8.098 8.270 -0.001 0.190 0.444 36 G N -2.575 106.224 108.800 -0.001 0.000 2.422 36 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 36 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 36 G C -0.600 174.299 174.900 -0.001 0.000 1.146 36 G CA 0.988 46.088 45.100 -0.001 0.000 0.769 36 G HN -0.206 8.070 8.290 -0.001 0.014 0.547 37 T N -3.180 111.373 114.554 -0.001 0.000 3.168 37 T HA -0.015 4.334 4.350 -0.002 0.000 0.373 37 T C -0.732 173.967 174.700 -0.001 0.000 1.681 37 T CA -0.923 61.176 62.100 -0.001 0.000 1.135 37 T CB 1.599 70.466 68.868 -0.001 0.000 1.477 37 T HN -0.590 7.541 8.240 -0.001 0.108 0.480 38 I N 2.024 122.593 120.570 -0.002 0.000 2.880 38 I HA -0.116 4.053 4.170 -0.002 0.000 0.296 38 I C 0.517 176.633 176.117 -0.001 0.000 1.220 38 I CA 0.933 62.232 61.300 -0.002 0.000 1.435 38 I CB 0.416 38.415 38.000 -0.002 0.000 1.339 38 I HN 0.002 8.210 8.210 -0.002 0.000 0.583 39 S N 5.593 121.292 115.700 -0.001 0.000 2.562 39 S HA 0.072 4.541 4.470 -0.001 0.000 0.275 39 S C 1.307 175.907 174.600 -0.001 0.000 1.281 39 S CA -0.696 57.503 58.200 -0.001 0.000 1.045 39 S CB 1.622 64.822 63.200 -0.000 0.000 0.962 39 S HN -0.184 8.125 8.310 -0.001 0.000 0.503 40 K N 5.822 126.222 120.400 -0.001 0.000 2.032 40 K HA -0.276 4.043 4.320 -0.002 0.000 0.209 40 K C 2.028 178.628 176.600 -0.001 0.000 1.048 40 K CA 3.024 59.310 56.287 -0.001 0.000 0.927 40 K CB -0.824 31.676 32.500 -0.001 0.000 0.712 40 K HN 0.749 8.999 8.250 -0.001 0.000 0.441 41 A N -0.860 121.960 122.820 -0.000 0.000 1.892 41 A HA -0.188 4.132 4.320 0.001 0.000 0.218 41 A C 2.458 180.042 177.584 0.000 0.000 1.188 41 A CA 2.861 54.898 52.037 0.000 0.000 0.631 41 A CB -0.942 18.058 19.000 0.001 0.000 0.822 41 A HN -0.050 8.100 8.150 0.000 0.000 0.447 42 V N -0.982 118.932 119.914 -0.000 0.000 2.255 42 V HA -0.689 3.431 4.120 0.000 0.000 0.247 42 V C 1.986 178.079 176.094 -0.002 0.000 1.051 42 V CA 4.643 66.943 62.300 -0.001 0.000 1.018 42 V CB -0.336 31.486 31.823 -0.001 0.000 0.641 42 V HN -0.247 7.943 8.190 -0.000 0.000 0.445 43 Q N -1.202 118.596 119.800 -0.002 0.000 2.152 43 Q HA -0.465 3.872 4.340 -0.004 0.000 0.206 43 Q C 2.497 178.495 176.000 -0.004 0.000 0.985 43 Q CA 3.460 59.261 55.803 -0.004 0.000 0.863 43 Q CB -0.251 28.485 28.738 -0.004 0.000 0.904 43 Q HN -0.400 7.869 8.270 -0.002 0.000 0.422 44 N N -0.090 118.608 118.700 -0.002 0.000 2.025 44 N HA -0.351 4.387 4.740 -0.003 0.000 0.194 44 N C 2.139 177.648 175.510 -0.002 0.000 1.044 44 N CA 3.275 56.324 53.050 -0.002 0.000 0.851 44 N CB -0.130 38.357 38.487 -0.000 0.000 1.036 44 N HN -0.131 8.157 8.380 -0.002 0.092 0.422 45 K N -0.234 120.166 120.400 -0.000 0.000 2.044 45 K HA -0.339 3.982 4.320 0.002 0.000 0.210 45 K C 2.345 178.944 176.600 -0.002 0.000 1.049 45 K CA 2.811 59.098 56.287 0.001 0.000 0.927 45 K CB -0.313 32.188 32.500 0.002 0.000 0.713 45 K HN -0.562 7.688 8.250 0.000 0.000 0.443 46 V N -0.395 119.517 119.914 -0.004 0.000 2.252 46 V HA -0.617 3.499 4.120 -0.007 0.000 0.249 46 V C 1.706 177.793 176.094 -0.011 0.000 1.056 46 V CA 5.198 67.494 62.300 -0.008 0.000 1.022 46 V CB -0.243 31.576 31.823 -0.008 0.000 0.641 46 V HN -0.366 7.822 8.190 -0.003 0.000 0.445 47 E N -0.857 119.337 120.200 -0.011 0.000 2.085 47 E HA -0.385 3.954 4.350 -0.017 0.000 0.194 47 E C 2.443 179.034 176.600 -0.015 0.000 0.994 47 E CA 3.305 59.697 56.400 -0.014 0.000 0.801 47 E CB -0.360 29.334 29.700 -0.010 0.000 0.743 47 E HN -0.484 7.871 8.360 -0.008 0.000 0.453 48 G N -1.023 107.772 108.800 -0.008 0.000 2.459 48 G HA2 -0.310 3.647 3.960 -0.005 0.000 0.217 48 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 48 G C 1.630 176.525 174.900 -0.009 0.000 1.183 48 G CA 2.161 47.258 45.100 -0.005 0.000 0.776 48 G HN -0.369 7.829 8.290 -0.006 0.088 0.552 49 I N 2.339 122.904 120.570 -0.009 0.000 2.163 49 I HA -0.524 3.644 4.170 -0.002 0.000 0.243 49 I C 1.385 177.478 176.117 -0.039 0.000 1.085 49 I CA 3.772 65.064 61.300 -0.013 0.000 1.347 49 I CB -0.186 37.808 38.000 -0.010 0.000 1.044 49 I HN -0.526 7.680 8.210 -0.007 0.000 0.408 50 L N -0.877 120.321 121.223 -0.042 0.000 2.013 50 L HA -0.529 3.770 4.340 -0.070 0.000 0.212 50 L C 1.897 178.717 176.870 -0.084 0.000 1.073 50 L CA 3.710 58.514 54.840 -0.061 0.000 0.753 50 L CB -0.485 41.546 42.059 -0.045 0.000 0.890 50 L HN -0.520 7.692 8.230 -0.030 0.000 0.432 51 Q N -2.706 117.056 119.800 -0.063 0.000 2.291 51 Q HA -0.318 3.974 4.340 -0.079 0.000 0.205 51 Q C 2.140 178.085 176.000 -0.092 0.000 0.970 51 Q CA 2.912 58.674 55.803 -0.068 0.000 0.876 51 Q CB -0.326 28.390 28.738 -0.035 0.000 0.935 51 Q HN -0.462 7.782 8.270 -0.044 0.000 0.455 52 D N 0.119 120.473 120.400 -0.076 0.000 2.077 52 D HA -0.237 4.406 4.640 0.005 0.000 0.193 52 D C 2.282 178.419 176.300 -0.273 0.000 0.989 52 D CA 3.289 57.256 54.000 -0.055 0.000 0.831 52 D CB -0.195 40.615 40.800 0.016 0.000 0.979 52 D HN -0.886 7.292 8.370 -0.057 0.158 0.449 53 V N -0.806 118.898 119.914 -0.350 0.000 2.343 53 V HA -0.514 2.912 4.120 -1.156 0.000 0.247 53 V C 2.376 177.937 176.094 -0.887 0.000 1.051 53 V CA 3.891 65.759 62.300 -0.721 0.000 1.036 53 V CB -0.313 31.314 31.823 -0.327 0.000 0.654 53 V HN -0.483 7.591 8.190 -0.194 0.000 0.451 54 Q N -1.174 118.358 119.800 -0.446 0.000 2.226 54 Q HA -0.317 3.851 4.340 -0.287 0.000 0.204 54 Q C 1.166 176.988 176.000 -0.298 0.000 0.975 54 Q CA 2.308 57.927 55.803 -0.308 0.000 0.866 54 Q CB -0.248 28.390 28.738 -0.167 0.000 0.915 54 Q HN -0.440 7.641 8.270 -0.315 0.000 0.440 55 K N -2.713 117.492 120.400 -0.324 0.000 2.160 55 K HA -0.281 4.008 4.320 -0.051 0.000 0.206 55 K C 0.163 176.761 176.600 -0.003 0.000 1.047 55 K CA 2.157 58.376 56.287 -0.112 0.000 0.930 55 K CB 0.436 32.951 32.500 0.024 0.000 0.720 55 K HN -0.397 7.475 8.250 -0.374 0.154 0.450 56 F N -5.121 114.836 119.950 0.011 0.000 2.588 56 F HA 0.242 4.779 4.527 0.017 0.000 0.314 56 F C -1.072 174.734 175.800 0.010 0.000 1.069 56 F CA -3.462 54.548 58.000 0.016 0.000 0.931 56 F CB 1.915 40.933 39.000 0.029 0.000 1.260 56 F HN -0.674 6.878 8.300 -1.019 0.137 0.465 57 S N -0.143 115.685 115.700 0.214 0.000 2.563 57 S HA -0.209 4.290 4.470 0.048 0.000 0.269 57 S C 0.518 175.219 174.600 0.170 0.000 1.364 57 S CA 0.322 58.597 58.200 0.126 0.000 1.010 57 S CB 1.056 64.323 63.200 0.113 0.000 0.877 57 S HN 0.118 8.569 8.310 0.235 0.000 0.549 58 D N 2.818 123.268 120.400 0.083 0.000 2.290 58 D HA -0.085 4.620 4.640 0.108 0.000 0.224 58 D C 1.822 178.178 176.300 0.092 0.000 0.967 58 D CA 2.526 56.572 54.000 0.076 0.000 0.893 58 D CB -0.005 40.805 40.800 0.016 0.000 1.037 58 D HN 0.407 8.806 8.370 0.050 0.000 0.477 59 N N 1.513 120.261 118.700 0.081 0.000 2.058 59 N HA -0.347 4.452 4.740 0.097 0.000 0.191 59 N C 2.071 177.662 175.510 0.135 0.000 1.037 59 N CA 3.325 56.434 53.050 0.099 0.000 0.848 59 N CB -0.330 38.205 38.487 0.080 0.000 1.021 59 N HN -0.244 8.174 8.380 0.064 0.000 0.422 60 D N 0.055 120.527 120.400 0.120 0.000 2.106 60 D HA -0.287 4.417 4.640 0.108 0.000 0.191 60 D C 2.099 178.494 176.300 0.158 0.000 0.997 60 D CA 3.477 57.551 54.000 0.123 0.000 0.834 60 D CB 0.122 40.983 40.800 0.102 0.000 0.956 60 D HN -0.100 8.332 8.370 0.102 0.000 0.448 61 K N -0.824 119.678 120.400 0.170 0.000 2.148 61 K HA -0.207 4.217 4.320 0.173 0.000 0.204 61 K C 2.365 179.071 176.600 0.176 0.000 1.050 61 K CA 2.374 58.766 56.287 0.175 0.000 0.942 61 K CB -0.188 32.418 32.500 0.176 0.000 0.724 61 K HN -0.430 7.930 8.250 0.184 0.000 0.446 62 L N 0.539 121.841 121.223 0.131 0.000 1.990 62 L HA -0.458 3.899 4.340 0.029 0.000 0.213 62 L C 1.743 178.688 176.870 0.125 0.000 1.072 62 L CA 4.011 58.905 54.840 0.091 0.000 0.755 62 L CB -0.083 42.021 42.059 0.075 0.000 0.889 62 L HN 0.079 8.181 8.230 0.132 0.208 0.432 63 Y N -2.051 118.294 120.300 0.074 0.000 2.242 63 Y HA -0.385 4.200 4.550 0.058 0.000 0.291 63 Y C 2.216 178.161 175.900 0.076 0.000 1.137 63 Y CA 4.248 62.387 58.100 0.064 0.000 1.181 63 Y CB 0.186 38.672 38.460 0.044 0.000 0.989 63 Y HN -0.550 7.913 8.280 0.304 0.000 0.527 64 L N -0.189 121.193 121.223 0.266 0.000 2.012 64 L HA -0.426 4.006 4.340 0.153 0.000 0.210 64 L C 1.674 178.627 176.870 0.138 0.000 1.073 64 L CA 3.346 58.292 54.840 0.177 0.000 0.748 64 L CB -0.020 42.125 42.059 0.144 0.000 0.891 64 L HN -0.507 7.815 8.230 0.266 0.068 0.431 65 Y N -3.098 117.207 120.300 0.009 0.000 2.133 65 Y HA -0.377 4.159 4.550 -0.024 0.000 0.287 65 Y C 2.545 178.430 175.900 -0.026 0.000 1.134 65 Y CA 4.018 62.109 58.100 -0.016 0.000 1.133 65 Y CB -0.021 38.430 38.460 -0.015 0.000 0.987 65 Y HN 0.025 8.435 8.280 0.393 0.106 0.502 66 L N -1.616 119.676 121.223 0.115 0.000 2.129 66 L HA -0.384 3.965 4.340 0.016 0.000 0.212 66 L C 1.324 178.184 176.870 -0.017 0.000 1.087 66 L CA 2.793 57.631 54.840 -0.003 0.000 0.757 66 L CB -0.067 41.912 42.059 -0.134 0.000 0.896 66 L HN -0.443 7.871 8.230 0.139 0.000 0.434 67 Q N -3.289 116.520 119.800 0.015 0.000 2.197 67 Q HA -0.281 4.080 4.340 0.035 0.000 0.207 67 Q C 0.719 176.714 176.000 -0.007 0.000 0.984 67 Q CA 1.848 57.667 55.803 0.026 0.000 0.869 67 Q CB 0.039 28.811 28.738 0.057 0.000 0.906 67 Q HN -0.668 7.502 8.270 0.050 0.129 0.426 68 L N -0.643 120.560 121.223 -0.033 0.000 2.467 68 L HA -0.014 4.296 4.340 -0.050 0.000 0.270 68 L C -1.695 175.158 176.870 -0.030 0.000 1.205 68 L CA -1.729 53.080 54.840 -0.050 0.000 0.828 68 L CB -0.606 41.397 42.059 -0.093 0.000 1.101 68 L HN -0.397 7.662 8.230 -0.035 0.150 0.479 69 P HA 0.082 4.494 4.420 -0.015 0.000 0.269 69 P C -1.194 176.097 177.300 -0.016 0.000 1.252 69 P CA 0.446 63.535 63.100 -0.019 0.000 0.780 69 P CB -0.238 31.451 31.700 -0.018 0.000 0.829 70 S N 4.276 119.969 115.700 -0.011 0.000 2.952 70 S HA -0.042 4.424 4.470 -0.006 0.000 0.238 70 S C -0.230 174.367 174.600 -0.006 0.000 0.780 70 S CA -0.225 57.971 58.200 -0.007 0.000 1.150 70 S CB 0.685 63.885 63.200 -0.001 0.000 1.320 70 S HN -0.056 8.247 8.310 -0.012 0.000 0.540 71 G N 3.262 112.057 108.800 -0.008 0.000 2.331 71 G HA2 -0.153 3.801 3.960 -0.009 0.000 0.254 71 G HA3 -0.153 3.803 3.960 -0.007 0.000 0.254 71 G C -1.020 173.872 174.900 -0.012 0.000 0.879 71 G CA -0.474 44.621 45.100 -0.009 0.000 1.287 71 G HN -0.161 8.124 8.290 -0.009 0.000 0.383 72 P HA -0.078 4.325 4.420 -0.029 0.000 0.226 72 P C 1.014 178.300 177.300 -0.025 0.000 1.153 72 P CA 0.522 63.605 63.100 -0.029 0.000 0.777 72 P CB 0.546 32.219 31.700 -0.045 0.000 0.794 73 T N -1.485 113.059 114.554 -0.017 0.000 2.529 73 T HA -0.295 4.047 4.350 -0.013 0.000 0.261 73 T C 0.219 174.912 174.700 -0.011 0.000 1.110 73 T CA 2.280 64.372 62.100 -0.012 0.000 1.192 73 T CB -0.375 68.489 68.868 -0.007 0.000 0.864 73 T HN -0.433 7.746 8.240 -0.014 0.052 0.407 74 T N 2.478 117.027 114.554 -0.009 0.000 3.389 74 T HA -0.330 4.016 4.350 -0.005 0.000 0.422 74 T C 0.344 175.040 174.700 -0.005 0.000 0.767 74 T CA 0.602 62.698 62.100 -0.007 0.000 2.199 74 T CB -1.399 67.463 68.868 -0.009 0.000 1.700 74 T HN 0.219 8.454 8.240 -0.008 0.000 0.698 75 G N 1.415 110.213 108.800 -0.004 0.000 2.341 75 G HA2 -0.496 3.463 3.960 -0.002 0.000 0.292 75 G HA3 -0.496 3.463 3.960 -0.002 0.000 0.292 75 G C -1.500 173.399 174.900 -0.003 0.000 1.021 75 G CA 0.281 45.379 45.100 -0.003 0.000 0.905 75 G HN 0.511 8.799 8.290 -0.004 0.000 0.508 76 D N -2.108 118.290 120.400 -0.004 0.000 2.697 76 D HA -0.465 4.172 4.640 -0.004 0.000 0.238 76 D C -0.811 175.487 176.300 -0.004 0.000 1.152 76 D CA 1.053 55.052 54.000 -0.003 0.000 0.666 76 D CB -1.360 39.439 40.800 -0.001 0.000 1.037 76 D HN -0.073 8.282 8.370 -0.004 0.012 0.423 77 K N -3.241 117.156 120.400 -0.006 0.000 3.117 77 K HA -0.459 3.856 4.320 -0.009 0.000 0.269 77 K C -0.552 176.045 176.600 -0.004 0.000 1.098 77 K CA 0.962 57.245 56.287 -0.006 0.000 0.785 77 K CB -0.806 31.691 32.500 -0.005 0.000 1.242 77 K HN -0.097 8.149 8.250 -0.008 0.000 0.491 78 S N -2.707 112.991 115.700 -0.003 0.000 3.530 78 S HA -0.308 4.160 4.470 -0.002 0.000 0.472 78 S C 0.136 174.735 174.600 -0.001 0.000 0.818 78 S CA 0.970 59.169 58.200 -0.002 0.000 1.367 78 S CB -0.486 62.712 63.200 -0.002 0.000 0.912 78 S HN -0.084 8.122 8.310 -0.004 0.101 0.672 79 S N 3.748 119.448 115.700 -0.001 0.000 3.149 79 S HA 0.189 4.660 4.470 0.001 0.000 0.228 79 S C 0.259 174.860 174.600 0.001 0.000 1.393 79 S CA -0.320 57.880 58.200 0.000 0.000 1.224 79 S CB 0.051 63.252 63.200 0.000 0.000 1.112 79 S HN 0.136 8.445 8.310 -0.001 0.000 0.502 80 E N 2.848 123.048 120.200 0.001 0.000 2.354 80 E HA 0.203 4.554 4.350 0.001 0.000 0.269 80 E C -1.683 174.918 176.600 0.001 0.000 1.036 80 E CA -1.753 54.648 56.400 0.001 0.000 0.876 80 E CB 0.222 29.922 29.700 0.001 0.000 1.009 80 E HN -0.466 7.808 8.360 0.000 0.086 0.416 81 P HA 0.103 4.524 4.420 0.002 0.000 0.271 81 P C -1.870 175.432 177.300 0.002 0.000 1.218 81 P CA -0.182 62.919 63.100 0.002 0.000 0.780 81 P CB 0.516 32.217 31.700 0.002 0.000 0.901 82 S N 0.438 116.140 115.700 0.003 0.000 2.305 82 S HA 0.079 4.551 4.470 0.003 0.000 0.208 82 S C -0.056 174.546 174.600 0.003 0.000 0.797 82 S CA -0.650 57.552 58.200 0.003 0.000 1.007 82 S CB 0.843 64.045 63.200 0.003 0.000 1.334 82 S HN 0.217 8.529 8.310 0.003 0.000 0.380 83 T N 1.877 116.433 114.554 0.004 0.000 2.967 83 T HA 0.162 4.515 4.350 0.004 0.000 0.238 83 T C -0.059 174.644 174.700 0.005 0.000 1.024 83 T CA 0.400 62.502 62.100 0.004 0.000 1.234 83 T CB 0.710 69.581 68.868 0.004 0.000 0.931 83 T HN 0.261 8.503 8.240 0.004 0.000 0.417 84 L N -1.832 119.395 121.223 0.006 0.000 1.282 84 L HA 0.086 4.431 4.340 0.007 0.000 0.066 84 L C -1.309 175.567 176.870 0.009 0.000 1.525 84 L CA -0.158 54.687 54.840 0.008 0.000 1.112 84 L CB 0.657 42.722 42.059 0.009 0.000 2.241 84 L HN -0.108 8.126 8.230 0.006 0.000 0.439 85 S N 1.329 117.035 115.700 0.010 0.000 3.471 85 S HA -0.173 4.304 4.470 0.012 0.000 0.577 85 S C -1.496 173.113 174.600 0.014 0.000 0.626 85 S CA 1.115 59.322 58.200 0.011 0.000 1.399 85 S CB -0.433 62.772 63.200 0.009 0.000 0.984 85 S HN 0.106 8.422 8.310 0.010 0.000 0.905 86 N N 2.336 121.047 118.700 0.019 0.000 3.063 86 N HA -0.044 4.708 4.740 0.021 0.000 0.242 86 N C -1.922 173.610 175.510 0.037 0.000 1.146 86 N CA 0.050 53.114 53.050 0.024 0.000 0.974 86 N CB 1.032 39.533 38.487 0.023 0.000 1.584 86 N HN -0.170 8.222 8.380 0.020 0.000 0.636 87 E N 2.674 122.899 120.200 0.042 0.000 2.314 87 E HA 0.308 4.710 4.350 0.086 0.000 0.272 87 E C -1.766 174.874 176.600 0.067 0.000 0.884 87 E CA 0.417 56.856 56.400 0.065 0.000 0.753 87 E CB 2.119 31.852 29.700 0.055 0.000 1.213 87 E HN 0.139 8.519 8.360 0.032 0.000 0.432 88 E N 3.054 123.319 120.200 0.108 0.000 2.712 88 E HA 0.087 4.458 4.350 0.035 0.000 0.372 88 E C -1.429 175.191 176.600 0.034 0.000 1.058 88 E CA 0.458 56.886 56.400 0.046 0.000 0.747 88 E CB 0.489 30.177 29.700 -0.019 0.000 1.596 88 E HN 0.360 8.831 8.360 0.183 0.000 0.380 89 Y N 2.587 122.887 120.300 0.000 0.000 3.203 89 Y HA 0.331 4.881 4.550 0.000 0.000 0.149 89 Y C -1.008 174.892 175.900 0.000 0.000 0.937 89 Y CA 0.409 58.509 58.100 0.000 0.000 1.881 89 Y CB 1.080 39.540 38.460 0.000 0.000 1.355 89 Y HN 0.195 8.560 8.280 0.140 0.000 0.264 90 M N 0.000 119.723 119.600 0.205 0.000 0.000 90 M HA 0.000 4.529 4.480 0.081 0.000 0.000 90 M CA 0.000 55.365 55.300 0.108 0.000 0.000 90 M CB 0.000 32.662 32.600 0.103 0.000 0.000 90 M HN 0.000 8.428 8.290 0.230 0.000 0.000