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 2km0_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDMSNVVKTY DLQDGSKVHV FKDGKMGMEN KFGKSMNMPE GKVMETRDGT DATA SEQUENCE KIIMKGNEIF RLDEALRKGH SEGG 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 V HA 0.000 4.143 4.120 0.038 0.000 0.000 1 V C 0.000 176.092 176.094 -0.003 0.000 0.000 1 V CA 0.000 62.340 62.300 0.066 0.000 0.000 1 V CB 0.000 31.939 31.823 0.193 0.000 0.000 2 D N 1.955 122.353 120.400 -0.003 0.000 2.357 2 D HA -0.004 4.616 4.640 -0.032 0.000 0.242 2 D C -0.480 175.819 176.300 -0.003 0.000 1.153 2 D CA -0.019 53.969 54.000 -0.020 0.000 0.918 2 D CB 0.679 41.464 40.800 -0.025 0.000 1.181 2 D HN -0.040 8.324 8.370 -0.010 0.000 0.435 3 M N -0.333 119.249 119.600 -0.030 0.000 2.673 3 M HA 0.241 4.722 4.480 0.002 0.000 0.334 3 M C -0.287 176.019 176.300 0.011 0.000 1.211 3 M CA -1.620 53.664 55.300 -0.028 0.000 0.962 3 M CB -0.869 31.678 32.600 -0.088 0.000 1.343 3 M HN 0.015 8.284 8.290 -0.035 0.000 0.511 4 S N 0.334 116.047 115.700 0.021 0.000 2.441 4 S HA -0.098 4.376 4.470 0.008 0.000 0.224 4 S C 0.704 175.325 174.600 0.035 0.000 1.043 4 S CA 1.633 59.840 58.200 0.013 0.000 0.948 4 S CB 1.249 64.445 63.200 -0.007 0.000 0.810 4 S HN 0.213 8.762 8.310 0.017 -0.229 0.504 5 N N -0.061 118.672 118.700 0.055 0.000 2.412 5 N HA -0.016 4.744 4.740 0.035 0.000 0.184 5 N C -0.974 174.721 175.510 0.308 0.000 1.101 5 N CA 1.016 54.108 53.050 0.069 0.000 0.881 5 N CB 0.786 39.190 38.487 -0.139 0.000 0.969 5 N HN -0.173 8.565 8.380 0.043 -0.333 0.459 6 V N -1.793 118.346 119.914 0.376 0.000 2.834 6 V HA -0.351 3.989 4.120 0.368 0.000 0.301 6 V C -1.877 174.259 176.094 0.069 0.000 1.066 6 V CA 0.808 63.266 62.300 0.263 0.000 1.052 6 V CB 0.868 32.726 31.823 0.057 0.000 1.021 6 V HN -0.555 7.730 8.190 0.257 0.059 0.480 7 V N 4.228 124.137 119.914 -0.009 0.000 3.473 7 V HA 0.213 4.323 4.120 -0.017 0.000 0.253 7 V C -1.111 174.922 176.094 -0.102 0.000 1.340 7 V CA -0.341 61.939 62.300 -0.034 0.000 1.103 7 V CB 1.933 33.751 31.823 -0.007 0.000 0.881 7 V HN 0.750 8.797 8.190 -0.053 0.110 0.451 8 K N 0.408 120.692 120.400 -0.193 0.000 2.513 8 K HA 0.314 4.480 4.320 -0.256 0.000 0.251 8 K C -2.498 173.799 176.600 -0.506 0.000 0.939 8 K CA -1.087 55.001 56.287 -0.331 0.000 0.793 8 K CB 2.901 35.183 32.500 -0.362 0.000 1.241 8 K HN -0.086 8.043 8.250 -0.202 0.000 0.431 9 T N 7.498 121.768 114.554 -0.472 0.000 2.840 9 T HA 0.752 5.035 4.350 -0.476 -0.219 0.287 9 T C -1.052 173.405 174.700 -0.405 0.000 0.991 9 T CA -0.956 60.901 62.100 -0.406 0.000 0.964 9 T CB 1.923 70.722 68.868 -0.115 0.000 0.954 9 T HN 0.070 8.095 8.240 -0.358 0.000 0.438 10 Y N 5.300 125.555 120.300 -0.075 0.000 2.334 10 Y HA 0.118 4.637 4.550 -0.052 0.000 0.328 10 Y C -0.909 174.945 175.900 -0.076 0.000 1.130 10 Y CA -1.108 56.951 58.100 -0.068 0.000 1.163 10 Y CB 1.388 39.805 38.460 -0.072 0.000 1.207 10 Y HN 0.101 8.163 8.280 -0.363 0.000 0.471 11 D N 3.125 123.579 120.400 0.092 0.000 2.280 11 D HA 0.161 4.794 4.640 -0.011 0.000 0.243 11 D C -1.516 174.793 176.300 0.014 0.000 1.129 11 D CA 0.473 54.485 54.000 0.020 0.000 0.848 11 D CB 1.464 42.264 40.800 -0.000 0.000 1.107 11 D HN 0.320 8.759 8.370 0.115 0.000 0.471 12 L N 1.838 123.053 121.223 -0.013 0.000 2.357 12 L HA 0.229 4.689 4.340 -0.016 -0.129 0.273 12 L C 2.203 179.058 176.870 -0.023 0.000 1.080 12 L CA -1.795 53.033 54.840 -0.020 0.000 0.803 12 L CB 0.007 42.047 42.059 -0.031 0.000 1.174 12 L HN 0.103 8.314 8.230 -0.032 0.000 0.443 13 Q N 3.142 122.929 119.800 -0.022 0.000 2.291 13 Q HA -0.375 3.955 4.340 -0.016 0.000 0.206 13 Q C 1.604 177.595 176.000 -0.016 0.000 0.976 13 Q CA 3.046 58.838 55.803 -0.018 0.000 0.875 13 Q CB -0.093 28.634 28.738 -0.018 0.000 0.927 13 Q HN 0.428 8.683 8.270 -0.025 0.000 0.450 14 D N -3.040 117.349 120.400 -0.017 0.000 2.312 14 D HA -0.200 4.436 4.640 -0.007 0.000 0.211 14 D C 0.741 177.034 176.300 -0.011 0.000 0.964 14 D CA 0.429 54.422 54.000 -0.012 0.000 0.877 14 D CB 0.259 41.052 40.800 -0.013 0.000 0.924 14 D HN -0.221 8.090 8.370 -0.021 0.046 0.515 15 G N -2.420 106.365 108.800 -0.024 0.000 2.195 15 G HA2 -0.355 3.579 3.960 -0.043 0.000 0.224 15 G HA3 -0.355 3.595 3.960 -0.016 0.000 0.224 15 G C -0.237 174.626 174.900 -0.061 0.000 0.990 15 G CA -0.033 45.046 45.100 -0.035 0.000 0.639 15 G HN -0.399 7.689 8.290 -0.027 0.186 0.514 16 S N 0.747 116.416 115.700 -0.052 0.000 2.671 16 S HA 0.610 5.033 4.470 -0.079 0.000 0.272 16 S C -1.648 172.892 174.600 -0.100 0.000 1.174 16 S CA 0.155 58.312 58.200 -0.072 0.000 1.004 16 S CB 1.572 64.741 63.200 -0.051 0.000 1.077 16 S HN -0.409 7.802 8.310 -0.038 0.077 0.553 17 K N 0.198 120.510 120.400 -0.147 0.000 2.553 17 K HA 0.492 4.883 4.320 -0.119 -0.142 0.250 17 K C -2.365 173.994 176.600 -0.402 0.000 0.953 17 K CA -0.642 55.531 56.287 -0.190 0.000 0.800 17 K CB 4.408 36.833 32.500 -0.125 0.000 1.243 17 K HN 0.230 8.385 8.250 -0.157 0.000 0.435 18 V N 6.654 126.388 119.914 -0.301 0.000 2.370 18 V HA 0.311 4.260 4.120 -0.491 -0.124 0.279 18 V C -2.106 173.728 176.094 -0.433 0.000 1.029 18 V CA -2.439 59.645 62.300 -0.360 0.000 0.870 18 V CB 2.314 34.081 31.823 -0.093 0.000 0.984 18 V HN 0.252 8.355 8.190 -0.145 0.000 0.451 19 H N 9.111 127.994 119.070 -0.312 0.000 2.741 19 H HA 0.253 4.546 4.556 -0.438 0.000 0.282 19 H C -0.346 174.418 175.328 -0.940 0.000 1.122 19 H CA -2.476 53.247 56.048 -0.541 0.000 1.293 19 H CB -0.798 28.680 29.762 -0.472 0.000 1.415 19 H HN 0.591 8.424 8.280 -0.745 0.000 0.472 20 V N 5.502 125.069 119.914 -0.577 0.000 2.408 20 V HA 0.005 3.956 4.120 -0.485 -0.122 0.267 20 V C -0.705 175.140 176.094 -0.415 0.000 1.047 20 V CA -0.506 61.510 62.300 -0.473 0.000 0.937 20 V CB -1.436 30.244 31.823 -0.239 0.000 0.999 20 V HN 0.862 8.675 8.190 -0.473 0.093 0.472 21 F N 7.686 127.635 119.950 -0.002 0.000 2.362 21 F HA 0.100 4.747 4.527 -0.016 -0.130 0.311 21 F C 1.683 177.478 175.800 -0.009 0.000 1.161 21 F CA -0.639 57.356 58.000 -0.008 0.000 1.085 21 F CB 0.695 39.693 39.000 -0.003 0.000 1.311 21 F HN 1.016 9.063 8.300 -0.256 0.100 0.524 22 K N 0.085 120.607 120.400 0.203 0.000 2.209 22 K HA -0.279 4.082 4.320 0.068 0.000 0.204 22 K C 0.743 177.393 176.600 0.083 0.000 1.048 22 K CA 2.982 59.328 56.287 0.098 0.000 0.940 22 K CB -0.407 32.135 32.500 0.070 0.000 0.729 22 K HN 0.286 8.690 8.250 0.256 0.000 0.451 23 D N -4.200 116.263 120.400 0.104 0.000 2.310 23 D HA -0.145 4.527 4.640 0.054 0.000 0.212 23 D C 0.885 177.231 176.300 0.076 0.000 0.965 23 D CA 0.790 54.836 54.000 0.077 0.000 0.879 23 D CB 0.373 41.217 40.800 0.073 0.000 0.921 23 D HN -0.174 8.257 8.370 0.144 0.025 0.510 24 G N -2.535 106.318 108.800 0.089 0.000 2.195 24 G HA2 -0.263 3.732 3.960 0.058 0.000 0.224 24 G HA3 -0.263 3.733 3.960 0.060 0.000 0.224 24 G C -0.931 174.017 174.900 0.080 0.000 0.990 24 G CA -0.180 44.962 45.100 0.070 0.000 0.639 24 G HN -0.219 7.963 8.290 0.113 0.176 0.514 25 K N 0.255 120.726 120.400 0.119 0.000 2.144 25 K HA 0.379 5.088 4.320 0.096 -0.331 0.270 25 K C -0.535 176.147 176.600 0.136 0.000 1.005 25 K CA -1.330 55.039 56.287 0.136 0.000 0.932 25 K CB 0.891 33.489 32.500 0.163 0.000 1.021 25 K HN -0.417 7.844 8.250 0.142 0.074 0.462 26 M N 0.592 120.234 119.600 0.069 0.000 2.243 26 M HA 0.331 4.777 4.480 -0.271 -0.128 0.324 26 M C 0.183 176.471 176.300 -0.021 0.000 1.031 26 M CA -0.980 54.275 55.300 -0.075 0.000 0.949 26 M CB 2.100 34.672 32.600 -0.045 0.000 1.615 26 M HN -0.045 8.487 8.290 0.082 -0.193 0.430 27 G N 2.577 111.297 108.800 -0.133 0.000 2.350 27 G HA2 0.246 4.442 3.960 0.163 0.000 0.306 27 G HA3 0.246 4.427 3.960 0.369 0.000 0.306 27 G C -2.290 172.565 174.900 -0.074 0.000 1.094 27 G CA -1.012 44.151 45.100 0.105 0.000 0.953 27 G HN 1.011 8.813 8.290 -0.631 0.109 0.420 28 M N 6.980 126.556 119.600 -0.039 0.000 2.194 28 M HA -0.029 4.358 4.480 -0.156 0.000 0.347 28 M C -1.637 174.621 176.300 -0.070 0.000 1.439 28 M CA 0.531 55.781 55.300 -0.084 0.000 1.131 28 M CB 0.717 33.300 32.600 -0.028 0.000 1.733 28 M HN 0.447 8.742 8.290 0.009 0.000 0.467 29 E N 4.905 125.011 120.200 -0.158 0.000 2.456 29 E HA 0.372 4.728 4.350 0.011 0.000 0.278 29 E C -1.909 174.645 176.600 -0.077 0.000 1.034 29 E CA -1.620 54.746 56.400 -0.057 0.000 0.846 29 E CB 4.821 34.567 29.700 0.077 0.000 1.460 29 E HN -0.248 7.947 8.360 -0.275 0.000 0.463 30 N N 0.842 119.557 118.700 0.026 0.000 2.458 30 N HA 0.151 4.859 4.740 -0.054 0.000 0.271 30 N C 1.392 176.890 175.510 -0.019 0.000 1.210 30 N CA -1.460 51.592 53.050 0.003 0.000 0.978 30 N CB 0.618 39.166 38.487 0.101 0.000 1.206 30 N HN -0.169 8.264 8.380 0.087 0.000 0.536 31 K N 0.182 120.461 120.400 -0.201 0.000 2.360 31 K HA -0.136 4.160 4.320 -0.039 0.000 0.201 31 K C 0.263 176.713 176.600 -0.251 0.000 1.046 31 K CA 1.988 58.124 56.287 -0.251 0.000 0.945 31 K CB -1.264 30.985 32.500 -0.419 0.000 0.750 31 K HN 0.354 8.447 8.250 -0.262 0.000 0.464 32 F N -2.511 117.482 119.950 0.072 0.000 2.615 32 F HA -0.023 4.528 4.527 0.040 0.000 0.297 32 F C 0.424 176.260 175.800 0.061 0.000 1.124 32 F CA 0.093 58.125 58.000 0.052 0.000 1.451 32 F CB 0.145 39.167 39.000 0.037 0.000 1.103 32 F HN -0.629 7.659 8.300 -0.206 -0.111 0.569 33 G N -1.147 107.798 108.800 0.241 0.000 2.140 33 G HA2 -0.377 4.000 3.960 0.291 0.000 0.211 33 G HA3 -0.377 3.664 3.960 0.136 0.000 0.211 33 G C -1.078 173.927 174.900 0.176 0.000 1.013 33 G CA -0.084 45.139 45.100 0.204 0.000 0.705 33 G HN -0.235 8.148 8.290 0.221 0.039 0.508 34 K N 0.362 120.875 120.400 0.189 0.000 2.183 34 K HA 0.198 4.583 4.320 0.109 0.000 0.274 34 K C -0.314 176.354 176.600 0.113 0.000 1.009 34 K CA -1.300 55.069 56.287 0.136 0.000 0.888 34 K CB 1.852 34.432 32.500 0.133 0.000 1.078 34 K HN -0.250 8.515 8.250 0.232 -0.377 0.459 35 S N 4.762 120.514 115.700 0.086 0.000 2.629 35 S HA -0.195 4.321 4.470 0.076 0.000 0.302 35 S C -0.662 173.976 174.600 0.064 0.000 1.244 35 S CA 1.492 59.734 58.200 0.070 0.000 1.098 35 S CB 0.281 63.513 63.200 0.052 0.000 0.858 35 S HN 0.414 8.770 8.310 0.077 0.000 0.502 36 M N 9.488 129.122 119.600 0.056 0.000 2.142 36 M HA 0.128 4.639 4.480 0.053 0.000 0.299 36 M C -2.351 173.974 176.300 0.042 0.000 0.960 36 M CA -0.954 54.375 55.300 0.048 0.000 0.920 36 M CB 2.419 35.043 32.600 0.040 0.000 1.541 36 M HN -0.490 7.832 8.290 0.053 0.000 0.429 37 N N 4.521 123.253 118.700 0.054 0.000 2.479 37 N HA 0.076 4.861 4.740 0.074 0.000 0.285 37 N C -1.140 174.404 175.510 0.057 0.000 1.075 37 N CA -0.213 52.878 53.050 0.069 0.000 0.967 37 N CB 1.046 39.587 38.487 0.090 0.000 1.137 37 N HN 0.153 8.565 8.380 0.054 0.000 0.472 38 M N 2.155 121.792 119.600 0.062 0.000 2.271 38 M HA 0.409 4.913 4.480 0.040 0.000 0.285 38 M C -3.143 173.190 176.300 0.056 0.000 1.059 38 M CA -2.132 53.196 55.300 0.047 0.000 0.940 38 M CB 2.339 34.956 32.600 0.029 0.000 1.636 38 M HN 0.229 8.567 8.290 0.080 0.000 0.460 39 P HA 0.102 4.552 4.420 0.050 0.000 0.279 39 P C -1.478 175.842 177.300 0.032 0.000 1.282 39 P CA -1.025 62.098 63.100 0.040 0.000 0.788 39 P CB 0.737 32.453 31.700 0.027 0.000 1.139 40 E N -1.006 119.211 120.200 0.028 0.000 2.354 40 E HA -0.263 4.338 4.350 0.025 -0.236 0.269 40 E C 0.876 177.484 176.600 0.013 0.000 1.036 40 E CA 0.141 56.555 56.400 0.022 0.000 0.876 40 E CB 0.545 30.258 29.700 0.021 0.000 1.009 40 E HN 0.037 8.413 8.360 0.027 0.000 0.416 41 G N 6.377 115.182 108.800 0.009 0.000 2.179 41 G HA2 -0.274 3.687 3.960 0.002 0.000 0.220 41 G HA3 -0.274 3.688 3.960 0.004 0.000 0.220 41 G C -0.443 174.457 174.900 0.001 0.000 0.990 41 G CA -0.162 44.941 45.100 0.004 0.000 0.646 41 G HN 0.786 8.980 8.290 0.010 0.103 0.517 42 K N 1.692 122.093 120.400 0.002 0.000 2.297 42 K HA 0.155 4.474 4.320 -0.002 0.000 0.286 42 K C -0.880 175.714 176.600 -0.009 0.000 1.053 42 K CA -1.025 55.261 56.287 -0.002 0.000 0.940 42 K CB 0.517 33.018 32.500 0.002 0.000 1.019 42 K HN -0.583 7.607 8.250 0.006 0.064 0.475 43 V N 4.719 124.625 119.914 -0.014 0.000 2.389 43 V HA -0.016 4.089 4.120 -0.026 0.000 0.264 43 V C -0.622 175.455 176.094 -0.028 0.000 1.049 43 V CA -0.182 62.105 62.300 -0.023 0.000 0.932 43 V CB -0.692 31.118 31.823 -0.022 0.000 1.011 43 V HN 0.429 8.613 8.190 -0.011 0.000 0.475 44 M N 10.014 129.591 119.600 -0.038 0.000 2.069 44 M HA 0.145 4.604 4.480 -0.035 0.000 0.349 44 M C -1.510 174.752 176.300 -0.063 0.000 1.194 44 M CA -0.620 54.653 55.300 -0.044 0.000 1.081 44 M CB 0.789 33.363 32.600 -0.044 0.000 1.500 44 M HN 0.662 8.821 8.290 -0.040 0.107 0.438 45 E N 6.459 126.627 120.200 -0.053 0.000 2.146 45 E HA 0.718 5.208 4.350 -0.082 -0.189 0.282 45 E C 0.485 177.050 176.600 -0.060 0.000 0.989 45 E CA -2.213 54.150 56.400 -0.062 0.000 0.799 45 E CB 2.110 31.782 29.700 -0.046 0.000 1.088 45 E HN 0.552 8.888 8.360 -0.041 0.000 0.397 46 T N 4.566 119.070 114.554 -0.084 0.000 2.698 46 T HA 0.415 4.893 4.350 -0.029 -0.146 0.295 46 T C 1.967 176.648 174.700 -0.033 0.000 1.007 46 T CA -0.694 61.372 62.100 -0.057 0.000 0.980 46 T CB 1.413 70.224 68.868 -0.096 0.000 1.036 46 T HN 0.804 8.860 8.240 -0.118 0.113 0.526 47 R N -0.565 119.929 120.500 -0.010 0.000 2.328 47 R HA -0.104 4.229 4.340 -0.013 0.000 0.207 47 R C 0.562 176.855 176.300 -0.012 0.000 1.056 47 R CA 0.686 56.782 56.100 -0.008 0.000 1.016 47 R CB -1.162 29.139 30.300 0.002 0.000 0.872 47 R HN 0.214 8.489 8.270 0.009 0.000 0.471 48 D N -2.315 118.074 120.400 -0.020 0.000 2.333 48 D HA 0.010 4.641 4.640 -0.014 0.000 0.208 48 D C 0.673 176.953 176.300 -0.033 0.000 0.984 48 D CA 0.512 54.498 54.000 -0.024 0.000 0.873 48 D CB 0.266 41.047 40.800 -0.031 0.000 0.935 48 D HN -0.619 7.662 8.370 -0.025 0.073 0.521 49 G N -1.607 107.168 108.800 -0.042 0.000 2.130 49 G HA2 -0.373 3.738 3.960 -0.040 0.000 0.216 49 G HA3 -0.373 3.566 3.960 -0.035 0.000 0.216 49 G C -0.384 174.480 174.900 -0.061 0.000 0.999 49 G CA 0.007 45.081 45.100 -0.043 0.000 0.686 49 G HN -0.195 7.880 8.290 -0.042 0.190 0.515 50 T N 3.640 118.141 114.554 -0.088 0.000 2.728 50 T HA -0.040 4.250 4.350 -0.099 0.000 0.296 50 T C -0.790 173.832 174.700 -0.131 0.000 0.940 50 T CA 0.626 62.652 62.100 -0.123 0.000 1.013 50 T CB 0.689 69.443 68.868 -0.190 0.000 0.912 50 T HN -0.606 7.552 8.240 -0.089 0.029 0.484 51 K N 8.449 128.788 120.400 -0.103 0.000 2.284 51 K HA 0.127 4.537 4.320 -0.085 -0.140 0.287 51 K C -0.820 175.719 176.600 -0.101 0.000 1.081 51 K CA -0.009 56.226 56.287 -0.088 0.000 0.910 51 K CB 0.338 32.802 32.500 -0.059 0.000 1.088 51 K HN 0.499 8.695 8.250 -0.089 0.000 0.478 52 I N 7.300 127.805 120.570 -0.109 0.000 2.382 52 I HA 0.119 4.234 4.170 -0.092 0.000 0.285 52 I C -1.247 174.836 176.117 -0.057 0.000 1.007 52 I CA -1.101 60.139 61.300 -0.100 0.000 1.142 52 I CB 2.193 40.105 38.000 -0.147 0.000 1.289 52 I HN 0.964 8.988 8.210 -0.107 0.122 0.453 53 I N 8.358 128.905 120.570 -0.039 0.000 2.352 53 I HA 0.197 4.585 4.170 -0.022 -0.231 0.290 53 I C -0.019 176.092 176.117 -0.009 0.000 1.036 53 I CA -0.995 60.293 61.300 -0.021 0.000 1.336 53 I CB 1.021 39.011 38.000 -0.016 0.000 1.407 53 I HN 0.469 8.654 8.210 -0.041 0.000 0.497 54 M N 10.836 130.434 119.600 -0.002 0.000 2.513 54 M HA -0.121 4.368 4.480 0.014 0.000 0.341 54 M C -1.699 174.612 176.300 0.018 0.000 1.689 54 M CA 0.112 55.419 55.300 0.012 0.000 1.202 54 M CB -0.992 31.618 32.600 0.016 0.000 1.996 54 M HN 0.322 8.608 8.290 -0.007 0.000 0.458 55 K N 4.417 124.830 120.400 0.023 0.000 2.245 55 K HA 0.564 4.971 4.320 0.020 -0.075 0.234 55 K C 1.263 177.885 176.600 0.037 0.000 1.021 55 K CA -1.100 55.201 56.287 0.024 0.000 0.898 55 K CB 2.114 34.625 32.500 0.019 0.000 1.163 55 K HN -0.156 8.109 8.250 0.024 0.000 0.459 56 G N -0.182 108.638 108.800 0.034 0.000 2.586 56 G HA2 -0.213 3.776 3.960 0.049 0.000 0.215 56 G HA3 -0.213 3.766 3.960 0.032 0.000 0.215 56 G C -0.312 174.620 174.900 0.053 0.000 1.128 56 G CA 1.871 46.996 45.100 0.042 0.000 0.774 56 G HN 0.801 9.465 8.290 0.026 -0.358 0.543 57 N N -3.903 114.827 118.700 0.050 0.000 2.280 57 N HA -0.006 4.770 4.740 0.060 0.000 0.192 57 N C -0.263 175.288 175.510 0.068 0.000 1.109 57 N CA 0.541 53.625 53.050 0.056 0.000 0.855 57 N CB 0.035 38.548 38.487 0.043 0.000 0.974 57 N HN -0.039 8.275 8.380 0.041 0.090 0.482 58 E N -1.829 118.413 120.200 0.070 0.000 2.665 58 E HA 0.210 4.606 4.350 0.077 0.000 0.225 58 E C 0.186 176.835 176.600 0.082 0.000 0.922 58 E CA -0.067 56.375 56.400 0.070 0.000 1.242 58 E CB 1.624 31.353 29.700 0.049 0.000 1.197 58 E HN -0.015 8.203 8.360 0.066 0.182 0.581 59 I N -2.502 118.130 120.570 0.102 0.000 2.193 59 I HA -0.166 4.057 4.170 0.088 0.000 0.240 59 I C -0.012 176.214 176.117 0.181 0.000 1.084 59 I CA 2.836 64.210 61.300 0.122 0.000 1.365 59 I CB -0.088 37.984 38.000 0.121 0.000 1.064 59 I HN -0.695 7.575 8.210 0.100 0.000 0.410 60 F N 0.069 120.044 119.950 0.041 0.000 2.695 60 F HA 0.058 4.611 4.527 0.044 0.000 0.303 60 F C -0.745 175.090 175.800 0.058 0.000 1.091 60 F CA -0.852 57.175 58.000 0.044 0.000 1.300 60 F CB 1.078 40.097 39.000 0.032 0.000 1.071 60 F HN -0.372 8.095 8.300 0.278 0.000 0.578 61 R N 1.585 122.101 120.500 0.027 0.000 2.606 61 R HA -0.093 4.229 4.340 -0.030 0.000 0.276 61 R C -0.961 175.328 176.300 -0.019 0.000 1.416 61 R CA 0.162 56.263 56.100 0.002 0.000 1.064 61 R CB -2.479 27.876 30.300 0.092 0.000 1.117 61 R HN -0.077 8.197 8.270 0.105 0.059 0.543 62 L N 3.205 124.316 121.223 -0.187 0.000 1.326 62 L HA -0.011 4.303 4.340 -0.044 0.000 0.115 62 L C 0.100 176.822 176.870 -0.246 0.000 1.379 62 L CA 2.399 57.163 54.840 -0.127 0.000 1.199 62 L CB 0.836 42.874 42.059 -0.034 0.000 2.485 62 L HN -0.006 8.020 8.230 -0.341 0.000 0.472 63 D N 1.148 121.264 120.400 -0.473 0.000 2.144 63 D HA -0.323 4.185 4.640 -0.220 0.000 0.199 63 D C 1.421 177.595 176.300 -0.210 0.000 0.984 63 D CA 3.827 57.599 54.000 -0.381 0.000 0.834 63 D CB 0.349 40.783 40.800 -0.611 0.000 0.955 63 D HN -0.476 7.443 8.370 -0.752 0.000 0.465 64 E N -1.822 118.252 120.200 -0.210 0.000 2.160 64 E HA -0.286 4.064 4.350 -0.000 0.000 0.195 64 E C 2.184 178.740 176.600 -0.074 0.000 0.991 64 E CA 2.286 58.647 56.400 -0.064 0.000 0.810 64 E CB -0.298 29.390 29.700 -0.020 0.000 0.742 64 E HN 0.128 8.263 8.360 -0.338 0.022 0.466 65 A N -1.944 120.801 122.820 -0.124 0.000 2.016 65 A HA -0.036 4.221 4.320 -0.106 0.000 0.217 65 A C 1.384 178.909 177.584 -0.098 0.000 1.162 65 A CA 2.213 54.172 52.037 -0.131 0.000 0.662 65 A CB -0.205 18.661 19.000 -0.224 0.000 0.812 65 A HN -0.416 7.616 8.150 -0.160 0.021 0.450 66 L N -3.406 117.764 121.223 -0.089 0.000 2.478 66 L HA -0.173 4.135 4.340 -0.052 0.000 0.223 66 L C 1.249 178.102 176.870 -0.029 0.000 1.140 66 L CA 1.357 56.164 54.840 -0.055 0.000 0.842 66 L CB -0.608 41.422 42.059 -0.049 0.000 0.953 66 L HN -0.520 7.485 8.230 -0.109 0.159 0.452 67 R N -3.063 117.422 120.500 -0.025 0.000 2.299 67 R HA -0.146 4.196 4.340 0.003 0.000 0.197 67 R C 0.034 176.332 176.300 -0.003 0.000 0.971 67 R CA 1.159 57.257 56.100 -0.004 0.000 1.030 67 R CB 0.178 30.484 30.300 0.009 0.000 0.932 67 R HN -0.312 7.862 8.270 -0.038 0.073 0.477 68 K N -3.050 117.344 120.400 -0.011 0.000 1.928 68 K HA 0.253 4.577 4.320 0.006 0.000 0.251 68 K C -2.037 174.563 176.600 -0.000 0.000 0.713 68 K CA -1.086 55.201 56.287 0.000 0.000 0.547 68 K CB 2.803 35.306 32.500 0.004 0.000 1.755 68 K HN -0.677 7.489 8.250 -0.023 0.071 0.536 69 G N -1.084 107.727 108.800 0.018 0.000 2.441 69 G HA2 -0.100 3.854 3.960 -0.009 0.000 0.233 69 G HA3 -0.100 3.864 3.960 0.007 0.000 0.233 69 G C -1.561 173.400 174.900 0.101 0.000 1.703 69 G CA 0.246 45.358 45.100 0.021 0.000 1.020 69 G HN -0.371 8.142 8.290 0.029 -0.205 0.600 70 H N 1.048 120.100 119.070 -0.030 0.000 4.458 70 H HA 0.303 4.844 4.556 -0.025 0.000 0.108 70 H C -0.268 175.047 175.328 -0.022 0.000 1.256 70 H CA 1.343 57.377 56.048 -0.024 0.000 0.987 70 H CB 0.545 30.295 29.762 -0.019 0.000 1.141 70 H HN 0.611 9.423 8.280 0.064 -0.493 0.166 71 S N 0.552 116.187 115.700 -0.108 0.000 2.297 71 S HA -0.017 4.276 4.470 -0.294 0.000 0.200 71 S C -0.553 174.000 174.600 -0.078 0.000 1.011 71 S CA 1.084 59.193 58.200 -0.153 0.000 0.938 71 S CB 0.739 63.924 63.200 -0.026 0.000 0.924 71 S HN -0.227 8.154 8.310 0.118 0.000 0.504 72 E N 0.143 120.327 120.200 -0.027 0.000 2.937 72 E HA -0.084 4.260 4.350 -0.010 0.000 0.152 72 E C -0.780 175.802 176.600 -0.029 0.000 1.769 72 E CA 0.042 56.428 56.400 -0.023 0.000 0.688 72 E CB -0.464 29.219 29.700 -0.028 0.000 1.091 72 E HN 0.009 8.369 8.360 -0.000 0.000 0.362 73 G N 0.733 109.521 108.800 -0.020 0.000 3.277 73 G HA2 0.438 4.383 3.960 -0.025 0.000 0.243 73 G HA3 0.438 4.387 3.960 -0.017 0.000 0.243 73 G C 0.372 175.265 174.900 -0.012 0.000 1.107 73 G CA 0.618 45.707 45.100 -0.019 0.000 0.771 73 G HN 0.629 8.911 8.290 -0.012 0.000 0.544 74 G N 0.000 108.794 108.800 -0.010 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.957 3.960 -0.006 0.000 0.000 74 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 74 G HN 0.000 8.214 8.290 -0.010 0.069 0.000