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 1xs3_6_A DATA FIRST_RESID 10 DATA SEQUENCE MRKRPLDAET IRKLIESGLP EARVDVQGED GVHFEATVVS PAFVGKAPLA DATA SEQUENCE RHRMVYATLG ELMGGAIHAL QLKTLTPDEA 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 10 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 10 M C 0.000 176.297 176.300 -0.005 0.000 1.140 10 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 10 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 11 R N -0.017 120.480 120.500 -0.006 0.000 3.314 11 R HA -0.307 4.029 4.340 -0.007 0.000 0.243 11 R C -1.550 174.746 176.300 -0.007 0.000 0.954 11 R CA 0.488 56.585 56.100 -0.006 0.000 0.645 11 R CB -2.817 27.480 30.300 -0.005 0.000 1.022 11 R HN 0.239 8.506 8.270 -0.006 0.000 0.468 12 K N -0.353 120.042 120.400 -0.008 0.000 2.228 12 K HA -0.120 4.196 4.320 -0.008 0.000 0.284 12 K C 0.909 177.502 176.600 -0.012 0.000 1.088 12 K CA 0.182 56.463 56.287 -0.010 0.000 0.941 12 K CB -0.457 32.037 32.500 -0.011 0.000 1.158 12 K HN 0.057 8.284 8.250 -0.009 0.017 0.438 13 R N 6.192 126.686 120.500 -0.010 0.000 2.062 13 R HA -0.084 4.249 4.340 -0.012 0.000 0.231 13 R C -0.959 175.333 176.300 -0.014 0.000 1.136 13 R CA 2.760 58.853 56.100 -0.011 0.000 0.948 13 R CB -1.657 28.638 30.300 -0.008 0.000 0.845 13 R HN 0.175 8.440 8.270 -0.008 0.000 0.430 14 P HA -0.003 4.409 4.420 -0.014 0.000 0.251 14 P C -1.165 176.124 177.300 -0.019 0.000 1.251 14 P CA -0.684 62.408 63.100 -0.014 0.000 0.763 14 P CB -0.558 31.136 31.700 -0.010 0.000 1.067 15 L N -0.890 120.320 121.223 -0.023 0.000 2.527 15 L HA -0.395 3.929 4.340 -0.028 0.000 0.308 15 L C 0.943 177.787 176.870 -0.044 0.000 1.294 15 L CA 1.669 56.490 54.840 -0.032 0.000 0.838 15 L CB 0.692 42.731 42.059 -0.034 0.000 1.077 15 L HN -0.897 7.085 8.230 -0.020 0.237 0.552 16 D N 1.908 122.271 120.400 -0.063 0.000 2.202 16 D HA -0.146 4.454 4.640 -0.067 0.000 0.214 16 D C 1.071 177.296 176.300 -0.124 0.000 0.967 16 D CA 3.141 57.087 54.000 -0.090 0.000 0.871 16 D CB 0.558 41.292 40.800 -0.109 0.000 1.020 16 D HN 0.062 8.525 8.370 -0.061 -0.130 0.474 17 A N -1.235 121.497 122.820 -0.147 0.000 1.969 17 A HA -0.285 3.915 4.320 -0.201 0.000 0.218 17 A C 1.773 179.302 177.584 -0.090 0.000 1.169 17 A CA 3.284 55.228 52.037 -0.154 0.000 0.635 17 A CB -0.820 18.089 19.000 -0.151 0.000 0.810 17 A HN 0.323 8.392 8.150 -0.134 0.000 0.445 18 E N -2.264 117.896 120.200 -0.066 0.000 2.047 18 E HA -0.348 3.978 4.350 -0.040 0.000 0.191 18 E C 1.574 178.151 176.600 -0.038 0.000 0.987 18 E CA 3.060 59.434 56.400 -0.044 0.000 0.799 18 E CB -0.987 28.692 29.700 -0.034 0.000 0.752 18 E HN 0.166 8.463 8.360 -0.068 0.022 0.449 19 T N 0.911 115.441 114.554 -0.040 0.000 2.708 19 T HA -0.263 4.073 4.350 -0.023 0.000 0.266 19 T C 2.021 176.703 174.700 -0.030 0.000 1.037 19 T CA 4.043 66.125 62.100 -0.031 0.000 1.146 19 T CB -0.258 68.593 68.868 -0.029 0.000 0.865 19 T HN -0.713 7.499 8.240 -0.046 0.000 0.435 20 I N -0.759 119.784 120.570 -0.045 0.000 2.315 20 I HA -0.202 3.953 4.170 -0.024 0.000 0.248 20 I C 1.242 177.341 176.117 -0.030 0.000 1.117 20 I CA 2.698 63.975 61.300 -0.039 0.000 1.404 20 I CB -0.800 37.162 38.000 -0.063 0.000 1.071 20 I HN -0.384 7.789 8.210 -0.061 0.000 0.419 21 R N 0.680 121.156 120.500 -0.040 0.000 2.083 21 R HA -0.425 3.902 4.340 -0.023 0.000 0.237 21 R C 2.271 178.563 176.300 -0.014 0.000 1.137 21 R CA 3.936 60.020 56.100 -0.027 0.000 0.951 21 R CB -0.258 30.022 30.300 -0.033 0.000 0.851 21 R HN 0.188 8.312 8.270 -0.054 0.114 0.434 22 K N -1.003 119.388 120.400 -0.015 0.000 2.057 22 K HA -0.232 4.084 4.320 -0.006 0.000 0.206 22 K C 2.417 179.014 176.600 -0.004 0.000 1.050 22 K CA 3.245 59.527 56.287 -0.009 0.000 0.935 22 K CB -0.123 32.371 32.500 -0.010 0.000 0.715 22 K HN -0.239 7.998 8.250 -0.021 0.000 0.439 23 L N -0.509 120.711 121.223 -0.006 0.000 2.012 23 L HA -0.397 3.943 4.340 -0.001 0.000 0.210 23 L C 2.234 179.107 176.870 0.005 0.000 1.073 23 L CA 3.230 58.069 54.840 -0.001 0.000 0.748 23 L CB -0.119 41.938 42.059 -0.002 0.000 0.891 23 L HN -0.286 7.938 8.230 -0.010 0.000 0.431 24 I N -1.949 118.626 120.570 0.009 0.000 2.252 24 I HA -0.558 3.625 4.170 0.022 0.000 0.245 24 I C 1.963 178.093 176.117 0.020 0.000 1.102 24 I CA 4.400 65.712 61.300 0.020 0.000 1.385 24 I CB -0.471 37.548 38.000 0.031 0.000 1.064 24 I HN 0.019 8.232 8.210 0.004 0.000 0.414 25 E N -0.266 119.942 120.200 0.014 0.000 2.118 25 E HA -0.315 4.046 4.350 0.019 0.000 0.195 25 E C 1.603 178.209 176.600 0.010 0.000 0.992 25 E CA 2.867 59.275 56.400 0.013 0.000 0.804 25 E CB -0.243 29.461 29.700 0.006 0.000 0.741 25 E HN -0.154 8.211 8.360 0.008 0.000 0.458 26 S N -2.040 113.663 115.700 0.006 0.000 2.377 26 S HA -0.063 4.410 4.470 0.004 0.000 0.223 26 S C 1.500 176.102 174.600 0.005 0.000 1.030 26 S CA 2.036 60.238 58.200 0.004 0.000 0.970 26 S CB 0.430 63.631 63.200 0.002 0.000 0.830 26 S HN -0.251 8.047 8.310 0.005 0.015 0.473 27 G N 1.370 110.173 108.800 0.006 0.000 2.433 27 G HA2 -0.131 3.830 3.960 0.001 0.000 0.216 27 G HA3 -0.131 3.832 3.960 0.005 0.000 0.216 27 G C 0.633 175.535 174.900 0.003 0.000 1.186 27 G CA 0.908 46.010 45.100 0.004 0.000 0.779 27 G HN -0.408 7.886 8.290 0.007 0.000 0.543 28 L N 0.167 121.396 121.223 0.011 0.000 2.453 28 L HA 0.209 4.549 4.340 0.000 0.000 0.261 28 L C -0.453 176.424 176.870 0.011 0.000 1.179 28 L CA -2.120 52.727 54.840 0.011 0.000 0.813 28 L CB -1.064 41.014 42.059 0.032 0.000 1.110 28 L HN -0.109 8.023 8.230 0.016 0.108 0.466 29 P HA -0.017 4.405 4.420 0.005 0.000 0.196 29 P C -0.147 177.162 177.300 0.014 0.000 1.105 29 P CA 1.023 64.128 63.100 0.007 0.000 0.866 29 P CB 0.551 32.253 31.700 0.004 0.000 0.706 30 E N -0.892 119.319 120.200 0.018 0.000 2.496 30 E HA -0.006 4.355 4.350 0.017 0.000 0.202 30 E C -1.048 175.571 176.600 0.033 0.000 1.021 30 E CA -1.023 55.390 56.400 0.021 0.000 1.015 30 E CB -0.285 29.425 29.700 0.018 0.000 1.102 30 E HN 0.005 8.375 8.360 0.017 0.000 0.452 31 A N 0.214 123.060 122.820 0.044 0.000 2.409 31 A HA 0.070 4.583 4.320 0.080 -0.145 0.267 31 A C -0.463 177.151 177.584 0.051 0.000 1.127 31 A CA -0.112 51.967 52.037 0.069 0.000 0.795 31 A CB 0.750 19.812 19.000 0.103 0.000 1.061 31 A HN -0.483 7.601 8.150 0.037 0.089 0.502 32 R N 4.239 124.764 120.500 0.043 0.000 2.215 32 R HA 0.252 4.603 4.340 0.019 0.000 0.336 32 R C -1.297 175.010 176.300 0.012 0.000 0.996 32 R CA -1.503 54.610 56.100 0.021 0.000 0.847 32 R CB 0.788 31.095 30.300 0.012 0.000 1.127 32 R HN 0.179 8.479 8.270 0.050 0.000 0.465 33 V N 6.879 126.799 119.914 0.010 0.000 2.417 33 V HA 0.199 4.441 4.120 -0.011 -0.128 0.291 33 V C -2.056 174.033 176.094 -0.009 0.000 1.024 33 V CA -0.763 61.537 62.300 -0.001 0.000 0.861 33 V CB 1.909 33.738 31.823 0.010 0.000 0.985 33 V HN 0.375 8.572 8.190 0.012 0.000 0.436 34 D N 6.431 126.823 120.400 -0.014 0.000 2.620 34 D HA 0.315 4.944 4.640 -0.018 0.000 0.252 34 D C -2.264 174.029 176.300 -0.011 0.000 1.207 34 D CA -1.542 52.450 54.000 -0.013 0.000 0.884 34 D CB 3.465 44.260 40.800 -0.007 0.000 1.262 34 D HN 0.218 8.578 8.370 -0.016 0.000 0.552 35 V N 3.727 123.620 119.914 -0.035 0.000 2.604 35 V HA 0.562 4.858 4.120 0.004 -0.174 0.305 35 V C -1.117 174.941 176.094 -0.060 0.000 1.043 35 V CA -2.189 60.076 62.300 -0.058 0.000 0.888 35 V CB 2.684 34.402 31.823 -0.174 0.000 0.995 35 V HN 0.321 8.485 8.190 -0.044 0.000 0.429 36 Q N 6.226 126.022 119.800 -0.008 0.000 2.290 36 Q HA 0.306 4.629 4.340 -0.028 0.000 0.269 36 Q C -1.548 174.489 176.000 0.061 0.000 1.016 36 Q CA -1.062 54.745 55.803 0.006 0.000 0.754 36 Q CB 3.027 31.779 28.738 0.024 0.000 1.247 36 Q HN 0.660 8.966 8.270 0.060 0.000 0.451 37 G N 5.102 113.914 108.800 0.020 0.000 2.384 37 G HA2 -0.144 3.862 3.960 0.078 0.000 0.113 37 G HA3 -0.144 3.969 3.960 0.256 0.000 0.113 37 G C -2.467 172.455 174.900 0.038 0.000 1.224 37 G CA 0.265 45.422 45.100 0.096 0.000 1.126 37 G HN 0.312 8.587 8.290 -0.025 0.000 0.461 38 E N 0.240 120.509 120.200 0.115 0.000 2.403 38 E HA 0.181 4.510 4.350 -0.036 0.000 0.280 38 E C -2.115 174.597 176.600 0.187 0.000 1.101 38 E CA -0.881 55.558 56.400 0.064 0.000 0.856 38 E CB 3.429 33.163 29.700 0.057 0.000 1.303 38 E HN 0.043 8.589 8.360 0.312 0.000 0.441 39 D N 1.556 122.021 120.400 0.107 0.000 2.399 39 D HA -0.227 4.573 4.640 0.266 0.000 0.241 39 D C 0.473 176.856 176.300 0.140 0.000 1.133 39 D CA 1.253 55.346 54.000 0.155 0.000 0.890 39 D CB 0.008 40.855 40.800 0.078 0.000 1.201 39 D HN 0.252 8.646 8.370 0.040 0.000 0.432 40 G N 1.032 109.914 108.800 0.137 0.000 2.284 40 G HA2 -0.436 3.654 3.960 0.060 0.000 0.261 40 G HA3 -0.436 3.565 3.960 0.067 0.000 0.261 40 G C -0.781 174.171 174.900 0.086 0.000 0.997 40 G CA 0.686 45.836 45.100 0.084 0.000 0.621 40 G HN 0.733 9.122 8.290 0.164 0.000 0.534 41 V N -3.144 116.852 119.914 0.137 0.000 2.994 41 V HA 0.352 4.530 4.120 0.097 0.000 0.318 41 V C -1.445 174.746 176.094 0.161 0.000 1.085 41 V CA -3.147 59.233 62.300 0.134 0.000 0.998 41 V CB 1.710 33.609 31.823 0.128 0.000 1.063 41 V HN -0.747 7.433 8.190 0.191 0.124 0.447 42 H N 3.558 122.628 119.070 0.001 0.000 3.086 42 H HA -0.046 4.482 4.556 -0.205 -0.095 0.265 42 H C -1.318 174.010 175.328 0.000 0.000 1.092 42 H CA -0.418 55.584 56.048 -0.078 0.000 1.487 42 H CB -0.558 29.173 29.762 -0.052 0.000 1.514 42 H HN -0.071 8.323 8.280 0.191 0.000 0.497 43 F N 3.670 123.802 119.950 0.303 0.000 2.618 43 F HA 0.434 5.011 4.527 0.021 -0.037 0.332 43 F C -2.566 173.346 175.800 0.186 0.000 1.061 43 F CA -3.113 54.970 58.000 0.138 0.000 0.974 43 F CB 2.682 41.726 39.000 0.074 0.000 1.310 43 F HN -0.660 7.416 8.300 -0.373 0.000 0.491 44 E N -2.127 118.374 120.200 0.501 0.000 2.165 44 E HA 0.496 5.155 4.350 0.290 -0.135 0.266 44 E C -1.866 174.951 176.600 0.361 0.000 0.889 44 E CA -2.012 54.594 56.400 0.345 0.000 0.756 44 E CB 2.191 31.996 29.700 0.174 0.000 1.131 44 E HN 0.254 8.868 8.360 0.425 0.000 0.411 45 A N 5.720 128.746 122.820 0.342 0.000 2.291 45 A HA 0.695 5.250 4.320 0.140 -0.151 0.311 45 A C -1.564 176.075 177.584 0.091 0.000 1.224 45 A CA -1.620 50.544 52.037 0.213 0.000 0.821 45 A CB 2.501 21.677 19.000 0.293 0.000 1.172 45 A HN 1.049 9.391 8.150 0.320 0.000 0.494 46 T N 8.383 122.957 114.554 0.033 0.000 2.821 46 T HA 0.269 4.598 4.350 -0.035 0.000 0.307 46 T C -1.466 173.197 174.700 -0.062 0.000 1.034 46 T CA 0.063 62.151 62.100 -0.020 0.000 0.953 46 T CB 0.613 69.475 68.868 -0.010 0.000 0.968 46 T HN 0.839 9.001 8.240 0.036 0.100 0.462 47 V N 9.047 128.875 119.914 -0.143 0.000 2.547 47 V HA 0.428 4.650 4.120 -0.088 -0.154 0.299 47 V C -1.979 173.960 176.094 -0.258 0.000 1.040 47 V CA -1.178 61.011 62.300 -0.184 0.000 0.913 47 V CB 2.385 34.062 31.823 -0.244 0.000 0.992 47 V HN 0.139 8.221 8.190 -0.181 0.000 0.449 48 V N 7.387 127.236 119.914 -0.107 0.000 2.482 48 V HA 0.665 4.866 4.120 -0.117 -0.151 0.295 48 V C -2.404 173.756 176.094 0.111 0.000 1.026 48 V CA -1.598 60.677 62.300 -0.042 0.000 0.856 48 V CB 2.933 34.745 31.823 -0.018 0.000 1.001 48 V HN 0.515 8.683 8.190 -0.037 0.000 0.424 49 S N 7.253 123.114 115.700 0.268 0.000 2.611 49 S HA 0.613 5.181 4.470 0.164 0.000 0.268 49 S C -2.034 172.732 174.600 0.276 0.000 1.156 49 S CA -1.856 56.521 58.200 0.295 0.000 0.817 49 S CB 1.539 64.953 63.200 0.357 0.000 1.122 49 S HN 0.537 9.016 8.310 0.282 0.000 0.466 50 P HA -0.041 4.421 4.420 0.069 0.000 0.221 50 P C 0.262 177.547 177.300 -0.025 0.000 1.150 50 P CA 2.095 65.225 63.100 0.049 0.000 0.800 50 P CB 0.065 31.772 31.700 0.012 0.000 0.787 51 A N -1.382 121.340 122.820 -0.163 0.000 1.986 51 A HA -0.213 3.960 4.320 -0.245 0.000 0.220 51 A C 1.336 178.662 177.584 -0.429 0.000 1.171 51 A CA 2.611 54.415 52.037 -0.389 0.000 0.640 51 A CB -0.602 18.005 19.000 -0.656 0.000 0.811 51 A HN -0.292 7.756 8.150 -0.126 0.026 0.451 52 F N -4.860 115.080 119.950 -0.016 0.000 2.777 52 F HA 0.025 4.536 4.527 -0.026 0.000 0.291 52 F C -0.448 175.339 175.800 -0.021 0.000 1.187 52 F CA -0.951 57.035 58.000 -0.023 0.000 1.406 52 F CB -1.144 37.841 39.000 -0.026 0.000 0.982 52 F HN -0.883 7.357 8.300 -0.063 0.022 0.509 53 V N -0.056 119.905 119.914 0.078 0.000 2.763 53 V HA -0.290 3.872 4.120 0.070 0.000 0.306 53 V C 1.097 177.215 176.094 0.041 0.000 1.059 53 V CA 1.597 63.929 62.300 0.053 0.000 1.138 53 V CB 1.074 32.907 31.823 0.016 0.000 0.940 53 V HN -0.432 7.584 8.190 0.006 0.177 0.489 54 G N 7.603 116.424 108.800 0.034 0.000 3.284 54 G HA2 -0.474 3.497 3.960 0.019 0.000 0.351 54 G HA3 -0.474 3.495 3.960 0.014 0.000 0.351 54 G C -0.211 174.703 174.900 0.023 0.000 1.232 54 G CA 2.024 47.137 45.100 0.022 0.000 1.001 54 G HN 0.511 8.822 8.290 0.036 0.000 0.639 55 K N 4.332 124.742 120.400 0.018 0.000 2.521 55 K HA 0.135 4.462 4.320 0.010 0.000 0.248 55 K C -1.001 175.611 176.600 0.019 0.000 0.978 55 K CA -1.350 54.944 56.287 0.012 0.000 0.947 55 K CB 0.440 32.941 32.500 0.001 0.000 1.165 55 K HN -0.224 8.034 8.250 0.013 0.000 0.445 56 A N 7.058 129.905 122.820 0.045 0.000 2.513 56 A HA -0.031 4.332 4.320 0.072 0.000 0.274 56 A C -1.425 176.171 177.584 0.020 0.000 1.115 56 A CA -1.187 50.899 52.037 0.082 0.000 0.792 56 A CB -0.798 18.337 19.000 0.225 0.000 1.053 56 A HN 0.316 8.492 8.150 0.045 0.000 0.515 57 P HA 0.029 4.456 4.420 0.012 0.000 0.273 57 P C 0.255 177.588 177.300 0.055 0.000 1.250 57 P CA -1.248 61.860 63.100 0.014 0.000 0.793 57 P CB 1.015 32.712 31.700 -0.004 0.000 1.011 58 L N 0.380 121.646 121.223 0.073 0.000 2.189 58 L HA -0.391 4.076 4.340 0.211 0.000 0.214 58 L C 1.645 178.583 176.870 0.113 0.000 1.097 58 L CA 3.097 58.015 54.840 0.130 0.000 0.764 58 L CB -0.594 41.526 42.059 0.103 0.000 0.900 58 L HN 0.270 8.531 8.230 0.052 0.000 0.436 59 A N -1.202 121.649 122.820 0.052 0.000 1.865 59 A HA -0.237 4.099 4.320 0.028 0.000 0.217 59 A C 2.353 179.942 177.584 0.008 0.000 1.191 59 A CA 3.196 55.243 52.037 0.017 0.000 0.623 59 A CB -1.068 17.919 19.000 -0.023 0.000 0.826 59 A HN 0.433 8.566 8.150 0.034 0.038 0.444 60 R N -2.566 117.921 120.500 -0.021 0.000 2.075 60 R HA -0.238 4.018 4.340 -0.141 0.000 0.232 60 R C 2.649 179.065 176.300 0.193 0.000 1.126 60 R CA 2.071 58.141 56.100 -0.050 0.000 0.963 60 R CB -1.153 28.955 30.300 -0.320 0.000 0.858 60 R HN -0.563 7.690 8.270 -0.027 0.000 0.435 61 H N 1.109 120.213 119.070 0.057 0.000 2.290 61 H HA -0.207 4.241 4.556 -0.180 0.000 0.298 61 H C 2.564 177.823 175.328 -0.115 0.000 1.087 61 H CA 3.228 59.237 56.048 -0.065 0.000 1.291 61 H CB 0.160 29.957 29.762 0.058 0.000 1.369 61 H HN -0.148 8.277 8.280 0.243 0.000 0.492 62 R N -1.912 118.671 120.500 0.138 0.000 2.092 62 R HA -0.326 4.170 4.340 0.260 0.000 0.231 62 R C 2.429 178.779 176.300 0.083 0.000 1.119 62 R CA 3.141 59.328 56.100 0.146 0.000 0.970 62 R CB -0.105 30.271 30.300 0.127 0.000 0.864 62 R HN 0.284 8.554 8.270 0.195 0.117 0.440 63 M N 0.606 120.236 119.600 0.051 0.000 2.080 63 M HA -0.295 4.208 4.480 0.039 0.000 0.260 63 M C 1.950 178.274 176.300 0.041 0.000 1.068 63 M CA 3.077 58.400 55.300 0.038 0.000 1.109 63 M CB -0.426 32.182 32.600 0.014 0.000 1.342 63 M HN -0.129 8.107 8.290 0.057 0.087 0.405 64 V N -2.131 117.790 119.914 0.012 0.000 2.379 64 V HA -0.405 3.742 4.120 0.045 0.000 0.245 64 V C 1.950 178.041 176.094 -0.006 0.000 1.044 64 V CA 4.493 66.783 62.300 -0.017 0.000 1.036 64 V CB -1.323 30.450 31.823 -0.082 0.000 0.664 64 V HN -0.041 8.155 8.190 0.009 0.000 0.453 65 Y N -0.120 120.194 120.300 0.023 0.000 2.293 65 Y HA -0.296 4.267 4.550 0.021 0.000 0.291 65 Y C 1.641 177.550 175.900 0.015 0.000 1.137 65 Y CA 2.182 60.278 58.100 -0.006 0.000 1.202 65 Y CB -1.499 36.906 38.460 -0.091 0.000 0.990 65 Y HN -0.406 7.746 8.280 -0.213 0.000 0.537 66 A N -2.549 120.368 122.820 0.162 0.000 1.874 66 A HA -0.176 4.200 4.320 0.094 0.000 0.214 66 A C 2.705 180.332 177.584 0.072 0.000 1.189 66 A CA 2.746 54.841 52.037 0.098 0.000 0.615 66 A CB -0.750 18.293 19.000 0.071 0.000 0.830 66 A HN 0.258 8.378 8.150 0.142 0.116 0.443 67 T N 0.462 115.053 114.554 0.062 0.000 2.915 67 T HA -0.263 4.106 4.350 0.031 0.000 0.269 67 T C 1.212 175.933 174.700 0.035 0.000 1.071 67 T CA 3.170 65.294 62.100 0.040 0.000 1.132 67 T CB 0.193 69.082 68.868 0.035 0.000 0.878 67 T HN -0.248 8.031 8.240 0.065 0.000 0.479 68 L N -2.879 118.381 121.223 0.062 0.000 2.554 68 L HA -0.059 4.272 4.340 -0.014 0.000 0.226 68 L C -0.413 176.489 176.870 0.054 0.000 1.137 68 L CA 0.346 55.214 54.840 0.046 0.000 0.863 68 L CB 0.447 42.581 42.059 0.124 0.000 0.985 68 L HN -0.483 7.775 8.230 0.092 0.027 0.451 69 G N -0.943 107.901 108.800 0.074 0.000 2.220 69 G HA2 -0.368 3.630 3.960 0.064 0.000 0.248 69 G HA3 -0.368 3.615 3.960 0.039 0.000 0.248 69 G C 0.249 175.210 174.900 0.101 0.000 0.791 69 G CA 0.956 46.095 45.100 0.066 0.000 1.197 69 G HN -0.613 7.529 8.290 0.078 0.196 0.336 70 E N 1.051 121.330 120.200 0.132 0.000 2.276 70 E HA -0.103 4.410 4.350 0.271 0.000 0.193 70 E C -0.031 176.613 176.600 0.072 0.000 0.983 70 E CA 1.448 57.945 56.400 0.163 0.000 0.861 70 E CB 0.581 30.356 29.700 0.125 0.000 0.817 70 E HN -0.294 8.135 8.360 0.115 0.000 0.485 71 L N -3.775 117.469 121.223 0.035 0.000 2.612 71 L HA -0.071 4.269 4.340 0.000 0.000 0.230 71 L C 0.944 177.827 176.870 0.021 0.000 1.140 71 L CA 0.588 55.434 54.840 0.011 0.000 0.896 71 L CB -0.158 41.897 42.059 -0.006 0.000 1.065 71 L HN -0.285 7.968 8.230 0.039 0.000 0.447 72 M N -4.158 115.464 119.600 0.036 0.000 2.557 72 M HA -0.030 4.462 4.480 0.021 0.000 0.259 72 M C 0.654 176.971 176.300 0.029 0.000 1.086 72 M CA 1.478 56.795 55.300 0.029 0.000 1.096 72 M CB -0.043 32.574 32.600 0.029 0.000 1.424 72 M HN -0.617 7.609 8.290 0.051 0.095 0.488 73 G N -2.589 106.233 108.800 0.037 0.000 2.310 73 G HA2 0.183 4.159 3.960 0.026 0.000 0.185 73 G HA3 0.183 4.340 3.960 0.044 -0.170 0.185 73 G C -0.501 174.417 174.900 0.029 0.000 1.460 73 G CA 0.056 45.176 45.100 0.035 0.000 0.660 73 G HN -0.644 7.616 8.290 0.044 0.057 1.081 74 G N 1.042 109.859 108.800 0.029 0.000 3.069 74 G HA2 -0.171 3.789 3.960 0.000 0.000 0.235 74 G HA3 -0.171 3.798 3.960 0.014 0.000 0.235 74 G C -1.259 173.639 174.900 -0.003 0.000 3.841 74 G CA -0.099 45.007 45.100 0.011 0.000 0.498 74 G HN -0.730 7.584 8.290 0.041 0.000 0.354 75 A N 1.861 124.665 122.820 -0.026 0.000 2.545 75 A HA 0.017 4.301 4.320 -0.060 0.000 0.253 75 A C -0.827 176.676 177.584 -0.135 0.000 1.074 75 A CA 0.883 52.870 52.037 -0.082 0.000 0.760 75 A CB 0.181 19.110 19.000 -0.118 0.000 1.005 75 A HN -0.374 7.764 8.150 -0.021 0.000 0.506 76 I N 3.161 123.638 120.570 -0.156 0.000 2.863 76 I HA 0.215 4.329 4.170 -0.095 0.000 0.311 76 I C 0.015 176.000 176.117 -0.219 0.000 1.026 76 I CA -1.622 59.599 61.300 -0.132 0.000 1.077 76 I CB 1.892 39.857 38.000 -0.059 0.000 1.262 76 I HN -0.327 7.783 8.210 -0.167 0.000 0.461 77 H N -0.210 118.762 119.070 -0.164 0.000 2.567 77 H HA -0.159 4.289 4.556 -0.181 0.000 0.276 77 H C 0.781 175.965 175.328 -0.241 0.000 1.016 77 H CA 1.705 57.648 56.048 -0.176 0.000 1.186 77 H CB -0.091 29.595 29.762 -0.126 0.000 1.351 77 H HN 0.120 8.508 8.280 0.181 0.000 0.605 78 A N -0.629 122.062 122.820 -0.216 0.000 3.019 78 A HA 0.028 4.065 4.320 -0.471 0.000 0.262 78 A C -2.274 174.876 177.584 -0.723 0.000 1.509 78 A CA -0.772 50.961 52.037 -0.507 0.000 1.159 78 A CB -1.519 17.204 19.000 -0.462 0.000 1.042 78 A HN 0.179 8.133 8.150 -0.164 0.098 0.641 79 L N -1.607 119.343 121.223 -0.456 0.000 2.341 79 L HA 0.525 4.706 4.340 -0.499 -0.141 0.278 79 L C -0.403 176.351 176.870 -0.193 0.000 1.005 79 L CA -0.928 53.664 54.840 -0.413 0.000 0.818 79 L CB 2.299 44.100 42.059 -0.430 0.000 1.259 79 L HN -0.580 7.351 8.230 -0.332 0.100 0.418 80 Q N 3.647 123.404 119.800 -0.072 0.000 2.348 80 Q HA 0.336 4.693 4.340 0.028 0.000 0.265 80 Q C -2.121 173.937 176.000 0.098 0.000 0.998 80 Q CA -1.656 54.173 55.803 0.044 0.000 0.831 80 Q CB 1.759 30.560 28.738 0.105 0.000 1.251 80 Q HN -0.028 8.193 8.270 -0.082 0.000 0.456 81 L N 3.875 125.165 121.223 0.111 0.000 2.381 81 L HA 1.010 5.686 4.340 0.097 -0.278 0.268 81 L C -0.400 176.497 176.870 0.045 0.000 0.997 81 L CA -1.163 53.741 54.840 0.106 0.000 0.818 81 L CB 3.418 45.578 42.059 0.167 0.000 1.310 81 L HN 0.420 8.715 8.230 0.109 0.000 0.416 82 K N 4.394 124.774 120.400 -0.033 0.000 2.541 82 K HA 0.433 4.718 4.320 -0.058 0.000 0.250 82 K C -1.986 174.478 176.600 -0.227 0.000 0.950 82 K CA -0.680 55.556 56.287 -0.085 0.000 0.805 82 K CB 2.866 35.333 32.500 -0.056 0.000 1.166 82 K HN -0.027 8.195 8.250 -0.047 0.000 0.430 83 T N 2.000 116.392 114.554 -0.270 0.000 2.842 83 T HA 0.385 4.403 4.350 -0.834 -0.168 0.308 83 T C -0.750 173.803 174.700 -0.244 0.000 1.041 83 T CA -1.528 60.256 62.100 -0.525 0.000 0.964 83 T CB 0.350 68.889 68.868 -0.548 0.000 0.972 83 T HN 0.178 8.318 8.240 -0.167 0.000 0.460 84 L N 6.226 127.326 121.223 -0.205 0.000 2.309 84 L HA 0.407 4.744 4.340 -0.006 0.000 0.261 84 L C -0.634 176.263 176.870 0.045 0.000 1.021 84 L CA -1.145 53.671 54.840 -0.041 0.000 0.823 84 L CB 4.095 46.129 42.059 -0.042 0.000 1.366 84 L HN -0.449 7.595 8.230 -0.309 0.000 0.423 85 T N -1.154 113.441 114.554 0.068 0.000 2.813 85 T HA 0.355 5.041 4.350 0.140 -0.252 0.297 85 T C 0.188 174.924 174.700 0.061 0.000 1.036 85 T CA -2.843 59.309 62.100 0.087 0.000 1.044 85 T CB -0.813 68.091 68.868 0.060 0.000 0.993 85 T HN 0.049 8.317 8.240 0.047 0.000 0.535 86 P HA -0.078 4.368 4.420 0.043 0.000 0.226 86 P C -0.573 176.743 177.300 0.027 0.000 1.153 86 P CA 1.615 64.741 63.100 0.043 0.000 0.777 86 P CB 0.035 31.760 31.700 0.043 0.000 0.794 87 D N -2.740 117.675 120.400 0.025 0.000 2.149 87 D HA -0.221 4.428 4.640 0.015 0.000 0.201 87 D C 1.050 177.358 176.300 0.013 0.000 0.972 87 D CA 2.049 56.059 54.000 0.017 0.000 0.835 87 D CB 0.135 40.945 40.800 0.016 0.000 0.966 87 D HN 0.165 8.501 8.370 0.031 0.052 0.476 88 E N -0.735 119.473 120.200 0.014 0.000 2.106 88 E HA -0.176 4.179 4.350 0.007 0.000 0.192 88 E C 0.417 177.020 176.600 0.005 0.000 0.984 88 E CA 0.369 56.774 56.400 0.008 0.000 0.806 88 E CB -0.022 29.681 29.700 0.005 0.000 0.750 88 E HN -0.397 7.974 8.360 0.019 0.000 0.458 89 A N 0.000 122.824 122.820 0.007 0.000 2.254 89 A HA 0.000 4.321 4.320 0.001 0.000 0.244 89 A CA 0.000 52.040 52.037 0.005 0.000 0.836 89 A CB 0.000 19.005 19.000 0.007 0.000 0.831 89 A HN 0.000 8.157 8.150 0.011 0.000 0.486