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 2kg7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLLDAHIPQ LVASQSAFAA KAGLMRHTIG QAEQAAMSAQ AFHQGESSAA DATA SEQUENCE FQAAHARFVA AAAKVNTLLD VAQANLGEAA GTYVAADAAA ASTYTGF 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 4.483 4.480 0.006 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 S N 2.313 118.016 115.700 0.006 0.000 2.489 2 S HA 0.165 4.640 4.470 0.008 0.000 0.277 2 S C -0.393 174.213 174.600 0.009 0.000 1.230 2 S CA -0.621 57.583 58.200 0.007 0.000 1.053 2 S CB 0.889 64.093 63.200 0.006 0.000 0.955 2 S HN -0.184 8.129 8.310 0.006 0.000 0.488 3 L N 7.482 128.713 121.223 0.012 0.000 2.270 3 L HA 0.134 4.482 4.340 0.014 0.000 0.286 3 L C -0.776 176.103 176.870 0.016 0.000 1.059 3 L CA -0.457 54.392 54.840 0.016 0.000 0.839 3 L CB 0.445 42.517 42.059 0.022 0.000 1.221 3 L HN 0.452 8.690 8.230 0.012 0.000 0.431 4 L N 5.784 127.014 121.223 0.013 0.000 2.259 4 L HA 0.148 4.496 4.340 0.013 0.000 0.288 4 L C -0.586 176.292 176.870 0.013 0.000 1.051 4 L CA -0.315 54.532 54.840 0.012 0.000 0.824 4 L CB -0.097 41.967 42.059 0.009 0.000 1.206 4 L HN 0.185 8.422 8.230 0.011 0.000 0.429 5 D N 1.598 122.009 120.400 0.018 0.000 3.729 5 D HA -0.317 4.337 4.640 0.024 0.000 0.242 5 D C -0.971 175.339 176.300 0.017 0.000 1.091 5 D CA 0.880 54.891 54.000 0.018 0.000 1.096 5 D CB -0.510 40.296 40.800 0.011 0.000 0.901 5 D HN 0.362 8.744 8.370 0.020 0.000 0.416 6 A N 1.467 124.306 122.820 0.032 0.000 1.865 6 A HA 0.052 4.372 4.320 -0.001 0.000 0.204 6 A C -0.343 177.262 177.584 0.035 0.000 1.791 6 A CA 0.864 52.916 52.037 0.026 0.000 1.067 6 A CB 1.165 20.190 19.000 0.042 0.000 1.069 6 A HN 0.097 8.275 8.150 0.047 0.000 0.556 7 H N -1.544 117.527 119.070 0.003 0.000 2.665 7 H HA 0.223 4.781 4.556 0.003 0.000 0.248 7 H C -1.059 174.271 175.328 0.004 0.000 1.175 7 H CA -0.969 55.081 56.048 0.003 0.000 0.952 7 H CB 0.467 30.231 29.762 0.003 0.000 1.883 7 H HN 0.030 8.399 8.280 0.148 0.000 0.623 8 I N -2.413 118.240 120.570 0.139 0.000 2.566 8 I HA 0.496 4.714 4.170 0.080 0.000 0.303 8 I C -1.769 174.391 176.117 0.071 0.000 0.983 8 I CA -2.381 58.970 61.300 0.085 0.000 1.235 8 I CB 1.384 39.415 38.000 0.050 0.000 1.386 8 I HN -0.145 8.127 8.210 0.102 0.000 0.494 9 P HA 0.012 4.463 4.420 0.050 0.000 0.306 9 P C -1.736 175.582 177.300 0.031 0.000 1.301 9 P CA -0.168 62.959 63.100 0.044 0.000 0.744 9 P CB 0.719 32.440 31.700 0.035 0.000 1.400 10 Q N -1.578 118.237 119.800 0.026 0.000 2.825 10 Q HA 0.040 4.391 4.340 0.019 0.000 0.219 10 Q C -0.974 175.037 176.000 0.018 0.000 0.942 10 Q CA 0.170 55.984 55.803 0.020 0.000 1.147 10 Q CB 2.035 30.783 28.738 0.017 0.000 1.723 10 Q HN 0.023 8.309 8.270 0.027 0.000 0.541 11 L N 0.124 121.358 121.223 0.017 0.000 4.001 11 L HA -0.239 4.111 4.340 0.016 0.000 0.413 11 L C 0.206 177.089 176.870 0.021 0.000 1.185 11 L CA 1.273 56.124 54.840 0.017 0.000 0.963 11 L CB -1.394 40.674 42.059 0.015 0.000 1.976 11 L HN 0.405 8.645 8.230 0.016 0.000 0.939 12 V N -5.071 114.856 119.914 0.023 0.000 2.992 12 V HA -0.067 4.070 4.120 0.027 0.000 0.250 12 V C 0.257 176.369 176.094 0.030 0.000 1.090 12 V CA 2.171 64.487 62.300 0.027 0.000 1.101 12 V CB 0.081 31.921 31.823 0.028 0.000 0.743 12 V HN -0.360 7.804 8.190 0.022 0.039 0.468 13 A N -0.236 122.600 122.820 0.026 0.000 1.984 13 A HA 0.132 4.472 4.320 0.034 0.000 0.203 13 A C 2.368 179.966 177.584 0.024 0.000 1.292 13 A CA 2.011 54.064 52.037 0.026 0.000 0.782 13 A CB -0.380 18.631 19.000 0.018 0.000 0.924 13 A HN -0.139 8.024 8.150 0.022 0.000 0.475 14 S N -0.661 115.051 115.700 0.020 0.000 2.402 14 S HA -0.219 4.260 4.470 0.015 0.000 0.233 14 S C 1.157 175.770 174.600 0.022 0.000 1.030 14 S CA 2.454 60.664 58.200 0.018 0.000 1.003 14 S CB -0.176 63.032 63.200 0.014 0.000 0.813 14 S HN -0.073 8.248 8.310 0.018 0.000 0.477 15 Q N -1.953 117.862 119.800 0.025 0.000 2.230 15 Q HA -0.024 4.330 4.340 0.024 0.000 0.202 15 Q C -0.339 175.684 176.000 0.038 0.000 0.963 15 Q CA 0.235 56.054 55.803 0.028 0.000 0.866 15 Q CB 0.251 29.005 28.738 0.025 0.000 0.931 15 Q HN -0.307 7.957 8.270 0.025 0.021 0.452 16 S N -1.368 114.361 115.700 0.047 0.000 3.516 16 S HA -0.352 4.199 4.470 0.076 -0.035 0.562 16 S C -0.140 174.514 174.600 0.090 0.000 0.655 16 S CA 0.611 58.854 58.200 0.072 0.000 1.400 16 S CB -0.400 62.842 63.200 0.070 0.000 0.946 16 S HN -0.305 7.866 8.310 0.041 0.164 0.871 17 A N 6.588 129.467 122.820 0.099 0.000 2.016 17 A HA -0.210 4.142 4.320 0.054 0.000 0.217 17 A C 0.947 178.592 177.584 0.101 0.000 1.162 17 A CA 2.065 54.151 52.037 0.081 0.000 0.662 17 A CB -0.026 19.013 19.000 0.065 0.000 0.812 17 A HN 0.776 8.985 8.150 0.098 0.000 0.450 18 F N 0.416 120.371 119.950 0.009 0.000 2.065 18 F HA -0.507 4.025 4.527 0.009 0.000 0.298 18 F C 0.822 176.628 175.800 0.010 0.000 1.112 18 F CA 3.282 61.288 58.000 0.009 0.000 1.212 18 F CB -0.006 38.999 39.000 0.008 0.000 0.975 18 F HN -0.245 8.205 8.300 0.292 0.025 0.476 19 A N -1.618 121.331 122.820 0.214 0.000 1.883 19 A HA -0.533 3.872 4.320 0.142 0.000 0.217 19 A C 1.135 178.733 177.584 0.024 0.000 1.186 19 A CA 3.183 55.289 52.037 0.115 0.000 0.624 19 A CB -1.218 17.844 19.000 0.104 0.000 0.822 19 A HN 0.220 8.525 8.150 0.259 0.000 0.444 20 A N -2.839 119.992 122.820 0.019 0.000 1.978 20 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 20 A C 2.417 179.980 177.584 -0.035 0.000 1.170 20 A CA 2.960 54.995 52.037 -0.003 0.000 0.636 20 A CB -0.876 18.127 19.000 0.006 0.000 0.810 20 A HN -0.354 7.822 8.150 0.044 0.000 0.448 21 K N -1.957 118.391 120.400 -0.086 0.000 2.031 21 K HA -0.240 4.027 4.320 -0.087 0.000 0.205 21 K C 2.177 178.690 176.600 -0.145 0.000 1.049 21 K CA 2.531 58.734 56.287 -0.139 0.000 0.939 21 K CB 0.051 32.401 32.500 -0.251 0.000 0.717 21 K HN -0.420 7.643 8.250 -0.088 0.135 0.438 22 A N -1.577 121.136 122.820 -0.177 0.000 1.892 22 A HA -0.225 4.007 4.320 -0.146 0.000 0.218 22 A C 2.334 179.893 177.584 -0.043 0.000 1.188 22 A CA 2.960 54.927 52.037 -0.116 0.000 0.631 22 A CB -0.678 18.286 19.000 -0.059 0.000 0.822 22 A HN 0.009 8.034 8.150 -0.209 0.000 0.447 23 G N -3.330 105.455 108.800 -0.024 0.000 2.448 23 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 23 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.218 23 G C 1.164 176.077 174.900 0.021 0.000 1.135 23 G CA 1.273 46.371 45.100 -0.003 0.000 0.784 23 G HN -0.260 8.013 8.290 -0.029 0.000 0.543 24 L N 0.703 121.936 121.223 0.017 0.000 2.201 24 L HA -0.241 4.173 4.340 0.123 0.000 0.212 24 L C 1.150 178.059 176.870 0.065 0.000 1.105 24 L CA 2.099 56.977 54.840 0.063 0.000 0.775 24 L CB 0.138 42.213 42.059 0.027 0.000 0.913 24 L HN -0.963 7.116 8.230 -0.014 0.142 0.440 25 M N -0.225 119.388 119.600 0.020 0.000 2.064 25 M HA -0.327 4.156 4.480 0.006 0.000 0.260 25 M C 1.654 177.985 176.300 0.051 0.000 1.073 25 M CA 1.946 57.255 55.300 0.016 0.000 1.124 25 M CB -0.645 31.948 32.600 -0.012 0.000 1.326 25 M HN -0.598 7.550 8.290 -0.005 0.139 0.410 26 R N -2.002 118.532 120.500 0.058 0.000 2.159 26 R HA -0.422 3.962 4.340 0.072 0.000 0.237 26 R C 2.071 178.439 176.300 0.113 0.000 1.131 26 R CA 3.459 59.602 56.100 0.072 0.000 0.982 26 R CB -0.363 29.968 30.300 0.050 0.000 0.868 26 R HN -0.499 7.795 8.270 0.040 0.000 0.453 27 H N -0.832 118.236 119.070 -0.003 0.000 2.387 27 H HA -0.114 4.436 4.556 -0.010 0.000 0.299 27 H C 2.025 177.351 175.328 -0.003 0.000 1.090 27 H CA 2.870 58.914 56.048 -0.007 0.000 1.332 27 H CB -0.468 29.288 29.762 -0.010 0.000 1.386 27 H HN -0.484 7.769 8.280 0.179 0.134 0.516 28 T N 2.032 116.559 114.554 -0.046 0.000 2.777 28 T HA -0.377 3.830 4.350 -0.238 0.000 0.266 28 T C 2.057 176.737 174.700 -0.034 0.000 1.040 28 T CA 4.427 66.463 62.100 -0.107 0.000 1.141 28 T CB -0.133 68.709 68.868 -0.043 0.000 0.868 28 T HN -0.384 7.773 8.240 0.033 0.102 0.444 29 I N 1.754 122.344 120.570 0.033 0.000 2.233 29 I HA -0.416 3.763 4.170 0.015 0.000 0.243 29 I C 1.512 177.582 176.117 -0.080 0.000 1.093 29 I CA 3.069 64.375 61.300 0.011 0.000 1.380 29 I CB -0.586 37.485 38.000 0.119 0.000 1.067 29 I HN -0.778 7.466 8.210 0.057 0.000 0.413 30 G N -0.918 107.877 108.800 -0.009 0.000 2.476 30 G HA2 -0.387 3.550 3.960 -0.037 0.000 0.218 30 G HA3 -0.387 3.603 3.960 0.050 0.000 0.218 30 G C 1.646 176.542 174.900 -0.007 0.000 1.164 30 G CA 2.337 47.437 45.100 -0.001 0.000 0.768 30 G HN 0.386 8.591 8.290 0.036 0.107 0.560 31 Q N 0.975 120.779 119.800 0.008 0.000 2.123 31 Q HA -0.224 4.124 4.340 0.014 0.000 0.199 31 Q C 2.475 178.442 176.000 -0.054 0.000 0.966 31 Q CA 2.419 58.212 55.803 -0.017 0.000 0.845 31 Q CB -0.173 28.523 28.738 -0.070 0.000 0.907 31 Q HN -0.348 7.935 8.270 0.021 0.000 0.439 32 A N 0.247 123.020 122.820 -0.077 0.000 1.877 32 A HA -0.311 3.976 4.320 -0.056 0.000 0.216 32 A C 2.299 179.822 177.584 -0.101 0.000 1.186 32 A CA 3.237 55.227 52.037 -0.077 0.000 0.620 32 A CB -0.966 17.995 19.000 -0.064 0.000 0.822 32 A HN -0.235 7.800 8.150 -0.080 0.067 0.443 33 E N -3.043 117.059 120.200 -0.163 0.000 2.118 33 E HA -0.421 3.814 4.350 -0.191 0.000 0.195 33 E C 2.422 178.989 176.600 -0.055 0.000 0.992 33 E CA 2.931 59.234 56.400 -0.162 0.000 0.804 33 E CB -0.540 29.032 29.700 -0.214 0.000 0.741 33 E HN 0.147 8.291 8.360 -0.183 0.107 0.458 34 Q N -1.258 118.515 119.800 -0.045 0.000 2.124 34 Q HA -0.275 4.054 4.340 -0.018 0.000 0.202 34 Q C 1.895 177.876 176.000 -0.032 0.000 0.977 34 Q CA 2.932 58.718 55.803 -0.027 0.000 0.850 34 Q CB -0.207 28.518 28.738 -0.020 0.000 0.901 34 Q HN -0.573 7.550 8.270 -0.055 0.114 0.429 35 A N -0.722 122.078 122.820 -0.033 0.000 1.883 35 A HA -0.318 3.977 4.320 -0.041 0.000 0.217 35 A C 1.611 179.175 177.584 -0.033 0.000 1.186 35 A CA 2.838 54.855 52.037 -0.033 0.000 0.624 35 A CB -0.907 18.079 19.000 -0.024 0.000 0.822 35 A HN -0.560 7.457 8.150 -0.037 0.111 0.444 36 A N -3.726 119.095 122.820 0.001 0.000 2.024 36 A HA -0.352 3.996 4.320 0.046 0.000 0.220 36 A C 1.946 179.505 177.584 -0.042 0.000 1.164 36 A CA 2.738 54.802 52.037 0.045 0.000 0.643 36 A CB -0.614 18.495 19.000 0.183 0.000 0.806 36 A HN -0.507 7.643 8.150 0.000 0.000 0.451 37 M N -2.151 117.418 119.600 -0.051 0.000 2.098 37 M HA -0.349 4.050 4.480 -0.135 0.000 0.262 37 M C 2.719 178.916 176.300 -0.172 0.000 1.072 37 M CA 3.316 58.554 55.300 -0.104 0.000 1.133 37 M CB 0.037 32.604 32.600 -0.055 0.000 1.344 37 M HN -0.650 7.470 8.290 -0.024 0.155 0.414 38 S N 0.603 116.218 115.700 -0.142 0.000 2.387 38 S HA -0.314 4.065 4.470 -0.152 0.000 0.230 38 S C 2.403 176.834 174.600 -0.281 0.000 1.035 38 S CA 3.136 61.236 58.200 -0.166 0.000 1.014 38 S CB -0.069 63.063 63.200 -0.113 0.000 0.836 38 S HN -0.390 7.860 8.310 -0.100 0.000 0.466 39 A N 0.916 123.541 122.820 -0.325 0.000 2.014 39 A HA -0.088 3.902 4.320 -0.549 0.000 0.218 39 A C 1.583 178.432 177.584 -1.224 0.000 1.163 39 A CA 2.229 53.918 52.037 -0.579 0.000 0.652 39 A CB -0.779 18.051 19.000 -0.283 0.000 0.808 39 A HN -0.243 7.762 8.150 -0.222 0.012 0.449 40 Q N -1.482 117.887 119.800 -0.719 0.000 2.500 40 Q HA -0.216 3.750 4.340 -0.623 0.000 0.213 40 Q C 0.854 176.539 176.000 -0.525 0.000 0.974 40 Q CA 1.368 56.799 55.803 -0.621 0.000 0.918 40 Q CB -0.320 28.172 28.738 -0.410 0.000 0.980 40 Q HN -0.304 7.544 8.270 -0.448 0.153 0.505 41 A N -1.209 121.286 122.820 -0.541 0.000 2.225 41 A HA -0.236 3.971 4.320 -0.189 0.000 0.215 41 A C 0.937 178.396 177.584 -0.208 0.000 1.164 41 A CA 1.602 53.461 52.037 -0.297 0.000 0.710 41 A CB -0.961 17.899 19.000 -0.233 0.000 0.780 41 A HN -0.723 6.867 8.150 -0.604 0.198 0.473 42 F N -3.094 116.777 119.950 -0.132 0.000 2.100 42 F HA -0.514 3.908 4.527 -0.176 0.000 0.293 42 F C 1.901 177.610 175.800 -0.151 0.000 1.137 42 F CA 2.825 60.694 58.000 -0.220 0.000 1.252 42 F CB -0.782 37.995 39.000 -0.372 0.000 0.934 42 F HN -0.584 6.967 8.300 -1.111 0.082 0.524 43 H N -5.622 113.549 119.070 0.169 0.000 2.927 43 H HA 0.118 4.711 4.556 0.062 0.000 0.255 43 H C -0.694 174.648 175.328 0.024 0.000 0.974 43 H CA -0.552 55.540 56.048 0.074 0.000 1.199 43 H CB 2.421 32.221 29.762 0.062 0.000 1.447 43 H HN -0.103 8.266 8.280 0.148 0.000 0.467 44 Q N -1.357 118.512 119.800 0.115 0.000 2.422 44 Q HA -0.330 4.004 4.340 -0.009 0.000 0.313 44 Q C -1.279 174.746 176.000 0.042 0.000 1.308 44 Q CA 0.513 56.336 55.803 0.033 0.000 0.841 44 Q CB -0.735 28.009 28.738 0.008 0.000 0.948 44 Q HN -0.214 8.118 8.270 0.103 0.000 0.307 45 G N 2.961 111.778 108.800 0.028 0.000 3.226 45 G HA2 0.122 4.092 3.960 0.018 0.000 0.175 45 G HA3 0.122 4.105 3.960 0.038 0.000 0.175 45 G C -0.803 174.102 174.900 0.008 0.000 1.509 45 G CA 0.237 45.351 45.100 0.024 0.000 1.046 45 G HN 0.093 8.391 8.290 0.013 0.000 0.768 46 E N -1.723 118.485 120.200 0.013 0.000 2.186 46 E HA -0.000 4.348 4.350 -0.003 0.000 0.244 46 E C -1.200 175.411 176.600 0.020 0.000 1.089 46 E CA 0.092 56.497 56.400 0.008 0.000 1.667 46 E CB 0.735 30.440 29.700 0.008 0.000 3.574 46 E HN 0.001 8.376 8.360 0.024 0.000 1.014 47 S N 1.040 116.757 115.700 0.028 0.000 2.544 47 S HA -0.061 4.431 4.470 0.038 0.000 0.290 47 S C -1.017 173.614 174.600 0.052 0.000 1.276 47 S CA 1.264 59.487 58.200 0.039 0.000 1.075 47 S CB 0.354 63.576 63.200 0.037 0.000 0.849 47 S HN -0.135 8.191 8.310 0.027 0.000 0.494 48 S N 4.000 119.744 115.700 0.072 0.000 2.486 48 S HA 0.071 4.602 4.470 0.102 0.000 0.184 48 S C -0.664 174.024 174.600 0.146 0.000 0.774 48 S CA 0.453 58.721 58.200 0.114 0.000 0.995 48 S CB 1.085 64.358 63.200 0.121 0.000 1.427 48 S HN -0.096 8.254 8.310 0.066 0.000 0.398 49 A N 4.650 127.535 122.820 0.108 0.000 1.878 49 A HA 0.058 4.429 4.320 0.085 0.000 0.213 49 A C 1.556 179.201 177.584 0.102 0.000 1.192 49 A CA 1.701 53.792 52.037 0.091 0.000 0.619 49 A CB -0.226 18.810 19.000 0.061 0.000 0.837 49 A HN 0.263 8.467 8.150 0.090 0.000 0.446 50 A N -0.810 122.075 122.820 0.108 0.000 1.917 50 A HA -0.174 4.189 4.320 0.071 0.000 0.219 50 A C 1.985 179.655 177.584 0.143 0.000 1.182 50 A CA 2.545 54.645 52.037 0.104 0.000 0.633 50 A CB -0.673 18.383 19.000 0.094 0.000 0.819 50 A HN 0.317 8.526 8.150 0.099 0.000 0.448 51 F N -0.789 119.194 119.950 0.054 0.000 2.293 51 F HA -0.221 4.356 4.527 0.083 0.000 0.297 51 F C 1.184 177.041 175.800 0.094 0.000 1.089 51 F CA 2.149 60.195 58.000 0.077 0.000 1.377 51 F CB 0.350 39.398 39.000 0.080 0.000 1.051 51 F HN -0.250 8.228 8.300 0.314 0.011 0.511 52 Q N 1.237 121.104 119.800 0.112 0.000 2.030 52 Q HA -0.556 3.775 4.340 -0.015 0.000 0.204 52 Q C 1.832 177.811 176.000 -0.035 0.000 0.986 52 Q CA 3.683 59.497 55.803 0.018 0.000 0.843 52 Q CB -0.359 28.419 28.738 0.066 0.000 0.904 52 Q HN -0.402 7.909 8.270 0.224 0.093 0.420 53 A N -1.449 121.366 122.820 -0.007 0.000 1.892 53 A HA -0.385 3.942 4.320 0.011 0.000 0.218 53 A C 1.893 179.456 177.584 -0.036 0.000 1.188 53 A CA 2.998 55.032 52.037 -0.005 0.000 0.631 53 A CB -1.009 17.997 19.000 0.010 0.000 0.822 53 A HN -0.237 7.926 8.150 0.022 0.000 0.447 54 A N -2.592 120.174 122.820 -0.089 0.000 1.933 54 A HA -0.330 3.959 4.320 -0.052 0.000 0.218 54 A C 1.858 179.352 177.584 -0.150 0.000 1.175 54 A CA 2.807 54.777 52.037 -0.113 0.000 0.628 54 A CB -0.771 18.150 19.000 -0.131 0.000 0.814 54 A HN -0.485 7.611 8.150 -0.089 0.000 0.444 55 H N 0.097 118.919 119.070 -0.414 0.000 2.389 55 H HA -0.323 4.034 4.556 -0.332 0.000 0.299 55 H C 1.682 176.945 175.328 -0.109 0.000 1.081 55 H CA 3.489 59.320 56.048 -0.362 0.000 1.345 55 H CB 0.382 29.831 29.762 -0.522 0.000 1.393 55 H HN 0.070 8.041 8.280 -0.345 0.102 0.520 56 A N -1.538 121.345 122.820 0.106 0.000 1.968 56 A HA -0.195 4.226 4.320 0.168 0.000 0.217 56 A C 2.121 179.736 177.584 0.052 0.000 1.169 56 A CA 2.693 54.793 52.037 0.105 0.000 0.638 56 A CB -0.761 18.285 19.000 0.077 0.000 0.812 56 A HN 0.552 8.656 8.150 0.058 0.080 0.446 57 R N -1.209 119.305 120.500 0.023 0.000 2.096 57 R HA -0.324 4.012 4.340 -0.006 0.000 0.235 57 R C 2.280 178.582 176.300 0.003 0.000 1.127 57 R CA 3.109 59.209 56.100 0.001 0.000 0.968 57 R CB -0.148 30.141 30.300 -0.018 0.000 0.861 57 R HN -0.259 7.904 8.270 0.009 0.112 0.440 58 F N 0.809 120.685 119.950 -0.124 0.000 2.084 58 F HA -0.281 4.184 4.527 -0.105 0.000 0.296 58 F C 1.626 177.357 175.800 -0.114 0.000 1.111 58 F CA 3.145 61.063 58.000 -0.136 0.000 1.224 58 F CB 0.135 39.013 39.000 -0.204 0.000 0.991 58 F HN -0.651 7.717 8.300 0.113 0.000 0.471 59 V N -0.381 119.660 119.914 0.212 0.000 2.469 59 V HA -0.522 3.712 4.120 0.190 0.000 0.251 59 V C 1.517 177.654 176.094 0.072 0.000 1.064 59 V CA 3.471 65.851 62.300 0.134 0.000 1.066 59 V CB -0.429 31.441 31.823 0.078 0.000 0.667 59 V HN -0.660 7.604 8.190 0.123 0.000 0.461 60 A N -1.653 121.191 122.820 0.040 0.000 1.933 60 A HA -0.208 4.125 4.320 0.021 0.000 0.218 60 A C 0.910 178.478 177.584 -0.026 0.000 1.175 60 A CA 2.832 54.874 52.037 0.009 0.000 0.628 60 A CB -0.730 18.270 19.000 -0.001 0.000 0.814 60 A HN -0.192 7.884 8.150 0.047 0.103 0.444 61 A N -2.390 120.389 122.820 -0.069 0.000 1.970 61 A HA -0.071 4.193 4.320 -0.095 0.000 0.216 61 A C 2.181 179.708 177.584 -0.095 0.000 1.170 61 A CA 1.904 53.870 52.037 -0.118 0.000 0.645 61 A CB -0.109 18.760 19.000 -0.218 0.000 0.816 61 A HN -0.650 7.349 8.150 -0.073 0.108 0.447 62 A N -0.986 121.800 122.820 -0.056 0.000 1.986 62 A HA -0.373 3.932 4.320 -0.025 0.000 0.220 62 A C 1.447 179.035 177.584 0.007 0.000 1.171 62 A CA 2.923 54.963 52.037 0.005 0.000 0.640 62 A CB -0.906 18.162 19.000 0.114 0.000 0.811 62 A HN 0.241 8.292 8.150 -0.035 0.078 0.451 63 A N -2.897 119.927 122.820 0.008 0.000 1.978 63 A HA -0.374 3.958 4.320 0.020 0.000 0.220 63 A C 2.003 179.588 177.584 0.001 0.000 1.170 63 A CA 3.039 55.082 52.037 0.011 0.000 0.636 63 A CB -0.918 18.089 19.000 0.013 0.000 0.810 63 A HN -0.367 7.767 8.150 0.007 0.021 0.448 64 K N -1.506 118.883 120.400 -0.018 0.000 2.062 64 K HA -0.158 4.154 4.320 -0.012 0.000 0.205 64 K C 2.471 179.062 176.600 -0.016 0.000 1.051 64 K CA 2.220 58.494 56.287 -0.022 0.000 0.941 64 K CB -0.091 32.384 32.500 -0.042 0.000 0.719 64 K HN -0.214 7.871 8.250 -0.030 0.148 0.440 65 V N -0.435 119.465 119.914 -0.023 0.000 2.379 65 V HA -0.558 3.552 4.120 -0.018 0.000 0.245 65 V C 1.705 177.802 176.094 0.004 0.000 1.044 65 V CA 4.113 66.404 62.300 -0.016 0.000 1.036 65 V CB -0.115 31.692 31.823 -0.028 0.000 0.664 65 V HN -0.661 7.426 8.190 -0.034 0.083 0.453 66 N N -0.712 117.995 118.700 0.012 0.000 2.084 66 N HA -0.349 4.405 4.740 0.022 0.000 0.190 66 N C 1.840 177.367 175.510 0.028 0.000 1.030 66 N CA 3.675 56.738 53.050 0.022 0.000 0.849 66 N CB 0.103 38.604 38.487 0.025 0.000 1.012 66 N HN 0.437 8.822 8.380 0.009 0.000 0.423 67 T N 3.001 117.570 114.554 0.025 0.000 2.833 67 T HA -0.381 3.992 4.350 0.037 0.000 0.269 67 T C 1.868 176.590 174.700 0.037 0.000 1.054 67 T CA 4.709 66.827 62.100 0.031 0.000 1.135 67 T CB -0.120 68.763 68.868 0.025 0.000 0.869 67 T HN -0.379 7.873 8.240 0.019 0.000 0.466 68 L N -0.113 121.129 121.223 0.032 0.000 2.240 68 L HA -0.217 4.148 4.340 0.042 0.000 0.211 68 L C 1.523 178.434 176.870 0.069 0.000 1.106 68 L CA 2.527 57.392 54.840 0.042 0.000 0.793 68 L CB -0.291 41.785 42.059 0.027 0.000 0.927 68 L HN -0.538 7.597 8.230 0.022 0.108 0.446 69 L N -1.093 120.167 121.223 0.063 0.000 2.156 69 L HA -0.386 4.024 4.340 0.117 0.000 0.208 69 L C 2.000 178.940 176.870 0.117 0.000 1.095 69 L CA 2.939 57.832 54.840 0.088 0.000 0.770 69 L CB -0.564 41.522 42.059 0.046 0.000 0.914 69 L HN -0.411 7.700 8.230 0.044 0.145 0.439 70 D N -0.748 119.702 120.400 0.084 0.000 2.120 70 D HA -0.086 4.608 4.640 0.090 0.000 0.202 70 D C 2.260 178.609 176.300 0.081 0.000 0.972 70 D CA 2.741 56.791 54.000 0.083 0.000 0.837 70 D CB 0.297 41.140 40.800 0.071 0.000 0.989 70 D HN -0.532 7.857 8.370 0.067 0.022 0.469 71 V N -1.937 118.019 119.914 0.069 0.000 2.490 71 V HA -0.446 3.700 4.120 0.044 0.000 0.250 71 V C 1.553 177.675 176.094 0.046 0.000 1.061 71 V CA 3.217 65.547 62.300 0.051 0.000 1.064 71 V CB -1.193 30.654 31.823 0.041 0.000 0.670 71 V HN -0.602 7.628 8.190 0.066 0.000 0.461 72 A N -0.337 122.535 122.820 0.087 0.000 1.877 72 A HA -0.358 3.985 4.320 0.037 0.000 0.216 72 A C 2.172 179.739 177.584 -0.028 0.000 1.186 72 A CA 3.330 55.421 52.037 0.090 0.000 0.620 72 A CB -0.828 18.358 19.000 0.310 0.000 0.822 72 A HN -0.308 7.891 8.150 0.110 0.017 0.443 73 Q N -1.687 118.152 119.800 0.066 0.000 2.172 73 Q HA -0.371 3.877 4.340 -0.153 0.000 0.200 73 Q C 2.505 178.489 176.000 -0.026 0.000 0.964 73 Q CA 3.037 58.839 55.803 -0.001 0.000 0.855 73 Q CB -0.024 28.785 28.738 0.118 0.000 0.918 73 Q HN -0.525 7.838 8.270 0.155 0.000 0.444 74 A N -0.898 121.928 122.820 0.009 0.000 1.929 74 A HA -0.174 4.153 4.320 0.012 0.000 0.216 74 A C 0.852 178.424 177.584 -0.021 0.000 1.176 74 A CA 2.585 54.626 52.037 0.007 0.000 0.628 74 A CB -0.412 18.607 19.000 0.031 0.000 0.816 74 A HN 0.039 8.134 8.150 0.035 0.076 0.444 75 N N -2.522 116.157 118.700 -0.035 0.000 2.290 75 N HA -0.132 4.588 4.740 -0.034 0.000 0.179 75 N C 1.867 177.328 175.510 -0.083 0.000 1.016 75 N CA 2.098 55.120 53.050 -0.047 0.000 0.871 75 N CB 0.558 39.023 38.487 -0.038 0.000 0.987 75 N HN -0.216 8.045 8.380 -0.028 0.102 0.431 76 L N -2.489 118.648 121.223 -0.143 0.000 2.240 76 L HA -0.174 4.068 4.340 -0.163 0.000 0.211 76 L C 1.127 177.909 176.870 -0.147 0.000 1.106 76 L CA 1.393 56.112 54.840 -0.201 0.000 0.793 76 L CB 0.348 42.158 42.059 -0.416 0.000 0.927 76 L HN 0.033 8.064 8.230 -0.154 0.106 0.446 77 G N -1.805 106.929 108.800 -0.111 0.000 5.431 77 G HA2 -0.612 3.347 3.960 -0.043 0.000 0.322 77 G HA3 -0.612 3.314 3.960 -0.056 0.000 0.322 77 G C 0.943 175.805 174.900 -0.065 0.000 1.370 77 G CA 1.406 46.467 45.100 -0.066 0.000 0.963 77 G HN -0.021 8.079 8.290 -0.108 0.125 0.797 78 E N 3.443 123.598 120.200 -0.075 0.000 2.171 78 E HA -0.409 3.924 4.350 -0.029 0.000 0.197 78 E C 1.890 178.459 176.600 -0.052 0.000 0.997 78 E CA 2.553 58.921 56.400 -0.053 0.000 0.810 78 E CB -0.200 29.468 29.700 -0.053 0.000 0.738 78 E HN -0.041 8.231 8.360 -0.083 0.039 0.467 79 A N -3.382 119.358 122.820 -0.133 0.000 1.865 79 A HA -0.215 4.097 4.320 -0.014 0.000 0.217 79 A C -0.848 176.772 177.584 0.060 0.000 1.191 79 A CA 2.535 54.508 52.037 -0.107 0.000 0.623 79 A CB 0.211 18.892 19.000 -0.533 0.000 0.826 79 A HN 0.147 8.148 8.150 -0.199 0.029 0.444 80 A N -5.476 117.361 122.820 0.029 0.000 2.549 80 A HA 0.181 4.532 4.320 0.053 0.000 0.291 80 A C -1.819 175.790 177.584 0.041 0.000 1.034 80 A CA -0.180 51.893 52.037 0.059 0.000 0.655 80 A CB 1.433 20.496 19.000 0.106 0.000 1.299 80 A HN -0.820 7.315 8.150 -0.025 0.000 0.427 81 G N 0.195 109.024 108.800 0.047 0.000 3.378 81 G HA2 0.197 4.187 3.960 0.050 0.000 0.332 81 G HA3 0.197 4.184 3.960 0.045 0.000 0.332 81 G C -0.892 174.052 174.900 0.074 0.000 1.490 81 G CA 0.096 45.228 45.100 0.053 0.000 1.068 81 G HN 0.131 8.450 8.290 0.048 0.000 0.492 82 T N 2.151 116.759 114.554 0.091 0.000 2.787 82 T HA 0.247 4.670 4.350 0.122 0.000 0.297 82 T C -2.452 172.350 174.700 0.171 0.000 1.221 82 T CA -1.225 60.935 62.100 0.100 0.000 1.006 82 T CB 1.463 70.350 68.868 0.031 0.000 1.328 82 T HN -0.322 7.970 8.240 0.087 0.000 0.509 83 Y N -0.647 119.664 120.300 0.019 0.000 2.670 83 Y HA 0.532 5.430 4.550 0.020 -0.336 0.334 83 Y C -1.733 174.178 175.900 0.018 0.000 1.185 83 Y CA -0.830 57.281 58.100 0.018 0.000 1.053 83 Y CB 2.338 40.806 38.460 0.014 0.000 1.298 83 Y HN -0.259 7.967 8.280 -0.089 0.000 0.459 84 V N 1.110 121.063 119.914 0.064 0.000 2.564 84 V HA 0.213 4.160 4.120 -0.288 0.000 0.259 84 V C -0.726 175.454 176.094 0.143 0.000 0.936 84 V CA 0.132 62.403 62.300 -0.048 0.000 0.867 84 V CB 1.583 33.389 31.823 -0.028 0.000 1.076 84 V HN 0.473 8.902 8.190 0.286 -0.067 0.476 85 A N 6.769 129.777 122.820 0.312 0.000 3.048 85 A HA -0.016 4.426 4.320 0.204 0.000 0.264 85 A C -0.633 177.030 177.584 0.132 0.000 1.796 85 A CA 0.683 52.877 52.037 0.262 0.000 1.445 85 A CB -1.888 17.317 19.000 0.341 0.000 1.074 85 A HN 0.292 8.668 8.150 0.376 0.000 0.621 86 A N 1.082 123.952 122.820 0.084 0.000 2.070 86 A HA 0.130 4.481 4.320 0.052 0.000 0.202 86 A C 0.200 177.813 177.584 0.048 0.000 1.277 86 A CA -0.238 51.831 52.037 0.053 0.000 0.872 86 A CB 1.067 20.087 19.000 0.032 0.000 0.933 86 A HN 0.024 8.170 8.150 0.085 0.054 0.475 87 D N -1.411 119.019 120.400 0.051 0.000 10.877 87 D HA -0.222 4.445 4.640 0.044 0.000 0.363 87 D C -1.542 174.781 176.300 0.038 0.000 3.090 87 D CA 1.033 55.059 54.000 0.044 0.000 2.557 87 D CB 0.566 41.391 40.800 0.041 0.000 1.149 87 D HN -0.269 8.136 8.370 0.059 0.000 0.960 88 A N -0.438 122.404 122.820 0.037 0.000 2.490 88 A HA 0.039 4.380 4.320 0.036 0.000 0.292 88 A C -2.081 175.527 177.584 0.040 0.000 1.047 88 A CA -0.096 51.963 52.037 0.037 0.000 0.632 88 A CB 0.492 19.514 19.000 0.037 0.000 1.323 88 A HN -0.150 8.022 8.150 0.037 0.000 0.448 89 A N -1.402 121.444 122.820 0.044 0.000 2.021 89 A HA -0.087 4.264 4.320 0.051 0.000 0.216 89 A C 1.537 179.158 177.584 0.063 0.000 1.163 89 A CA 1.750 53.820 52.037 0.054 0.000 0.676 89 A CB 0.361 19.396 19.000 0.057 0.000 0.818 89 A HN 0.207 8.383 8.150 0.043 0.000 0.453 90 A N -0.971 121.879 122.820 0.051 0.000 2.015 90 A HA -0.200 4.148 4.320 0.047 0.000 0.219 90 A C 1.171 178.773 177.584 0.030 0.000 1.163 90 A CA 2.494 54.555 52.037 0.040 0.000 0.646 90 A CB -1.103 17.913 19.000 0.027 0.000 0.806 90 A HN 0.013 8.190 8.150 0.046 0.000 0.448 91 A N -3.502 119.337 122.820 0.033 0.000 2.019 91 A HA -0.304 4.029 4.320 0.021 0.000 0.219 91 A C 1.038 178.640 177.584 0.031 0.000 1.164 91 A CA 1.742 53.796 52.037 0.028 0.000 0.644 91 A CB -0.469 18.550 19.000 0.031 0.000 0.805 91 A HN 0.062 8.204 8.150 0.037 0.031 0.449 92 S N -3.199 112.529 115.700 0.045 0.000 2.355 92 S HA -0.014 4.482 4.470 0.044 0.000 0.216 92 S C 0.274 174.914 174.600 0.067 0.000 1.037 92 S CA 1.124 59.357 58.200 0.056 0.000 0.955 92 S CB 1.081 64.321 63.200 0.068 0.000 0.877 92 S HN -0.501 7.693 8.310 0.051 0.147 0.488 93 T N -0.444 114.166 114.554 0.093 0.000 0.541 93 T HA -0.339 4.055 4.350 0.074 0.000 0.774 93 T C -1.585 173.224 174.700 0.182 0.000 0.992 93 T CA 0.739 62.880 62.100 0.069 0.000 4.077 93 T CB 0.006 68.850 68.868 -0.040 0.000 2.303 93 T HN -0.773 7.529 8.240 0.104 0.000 0.398 94 Y N -2.055 118.246 120.300 0.003 0.000 2.620 94 Y HA 0.156 4.710 4.550 0.007 0.000 0.331 94 Y C -2.065 173.836 175.900 0.002 0.000 1.173 94 Y CA -1.193 56.910 58.100 0.006 0.000 1.076 94 Y CB 1.695 40.161 38.460 0.012 0.000 1.336 94 Y HN -0.229 7.831 8.280 -0.365 0.000 0.459 95 T N 0.390 115.019 114.554 0.126 0.000 2.916 95 T HA 0.298 4.625 4.350 -0.039 0.000 0.298 95 T C -1.025 173.749 174.700 0.123 0.000 1.031 95 T CA -0.113 62.011 62.100 0.040 0.000 0.993 95 T CB 1.433 70.284 68.868 -0.028 0.000 1.045 95 T HN 0.086 8.442 8.240 0.193 0.000 0.454 96 G N 3.982 112.851 108.800 0.115 0.000 3.099 96 G HA2 0.264 4.346 3.960 0.203 0.000 0.151 96 G HA3 0.264 4.336 3.960 0.186 0.000 0.151 96 G C -1.466 173.517 174.900 0.138 0.000 1.265 96 G CA -0.201 45.000 45.100 0.168 0.000 0.981 96 G HN 0.148 8.480 8.290 0.070 0.000 0.601 97 F N 0.000 119.971 119.950 0.036 0.000 2.286 97 F HA 0.000 4.538 4.527 0.018 0.000 0.279 97 F CA 0.000 58.013 58.000 0.022 0.000 1.383 97 F CB 0.000 39.011 39.000 0.019 0.000 1.145 97 F HN 0.000 8.470 8.300 0.284 0.000 0.574