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 2jww_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMTDLLSAED IKKAIGAFTA ADSFDHKKFF QMVGLKKKSA DDVKKVFHIL DATA SEQUENCE DKDKSGFIEE DELGSILKGF SSDARDLSAK ETKTLMAAGD KDGDGKIGVE DATA SEQUENCE EFSTLVAES 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 S HA 0.000 4.501 4.470 0.051 0.000 0.327 1 S C 0.000 174.630 174.600 0.051 0.000 1.055 1 S CA 0.000 58.226 58.200 0.044 0.000 1.107 1 S CB 0.000 63.221 63.200 0.035 0.000 0.593 2 M N 2.320 121.954 119.600 0.057 0.000 3.200 2 M HA 0.386 4.895 4.480 0.049 0.000 0.335 2 M C -1.243 175.081 176.300 0.040 0.000 1.446 2 M CA -0.386 54.947 55.300 0.054 0.000 0.691 2 M CB 0.495 33.138 32.600 0.072 0.000 1.409 2 M HN 0.217 8.544 8.290 0.060 0.000 0.488 3 T N -3.530 111.043 114.554 0.032 0.000 3.000 3 T HA 0.344 4.844 4.350 0.022 -0.136 0.248 3 T C 0.504 175.215 174.700 0.019 0.000 1.034 3 T CA 0.843 62.957 62.100 0.024 0.000 1.060 3 T CB 0.690 69.572 68.868 0.022 0.000 0.983 3 T HN -0.384 7.876 8.240 0.033 0.000 0.482 4 D N 1.760 122.172 120.400 0.020 0.000 2.269 4 D HA -0.136 4.512 4.640 0.014 0.000 0.208 4 D C 0.435 176.745 176.300 0.017 0.000 0.963 4 D CA 2.683 56.693 54.000 0.017 0.000 0.864 4 D CB -0.252 40.558 40.800 0.017 0.000 0.936 4 D HN 0.310 8.694 8.370 0.024 0.000 0.505 5 L N -4.126 117.109 121.223 0.020 0.000 2.488 5 L HA 0.131 4.482 4.340 0.019 0.000 0.186 5 L C -0.415 176.466 176.870 0.017 0.000 1.124 5 L CA 0.276 55.129 54.840 0.022 0.000 0.838 5 L CB 0.300 42.377 42.059 0.030 0.000 1.107 5 L HN -0.426 7.783 8.230 0.024 0.035 0.494 6 L N -2.546 118.686 121.223 0.016 0.000 2.397 6 L HA -0.073 4.265 4.340 -0.002 0.000 0.271 6 L C 0.018 176.886 176.870 -0.004 0.000 1.148 6 L CA -0.624 54.216 54.840 0.000 0.000 0.825 6 L CB 0.599 42.650 42.059 -0.012 0.000 1.117 6 L HN -0.405 7.839 8.230 0.023 0.000 0.456 7 S N 1.655 117.347 115.700 -0.014 0.000 2.670 7 S HA -0.220 4.248 4.470 -0.003 0.000 0.308 7 S C 0.801 175.396 174.600 -0.008 0.000 1.232 7 S CA 0.951 59.145 58.200 -0.010 0.000 1.126 7 S CB 0.308 63.499 63.200 -0.016 0.000 0.897 7 S HN 0.319 8.617 8.310 -0.020 0.000 0.508 8 A N 6.194 129.016 122.820 0.003 0.000 1.908 8 A HA -0.403 3.926 4.320 0.015 0.000 0.218 8 A C 1.681 179.269 177.584 0.006 0.000 1.181 8 A CA 3.505 55.547 52.037 0.009 0.000 0.627 8 A CB -0.495 18.512 19.000 0.012 0.000 0.818 8 A HN 0.342 8.494 8.150 0.004 0.000 0.445 9 E N -1.333 118.869 120.200 0.002 0.000 2.031 9 E HA -0.345 4.006 4.350 0.001 0.000 0.193 9 E C 0.968 177.565 176.600 -0.006 0.000 0.994 9 E CA 3.494 59.894 56.400 -0.000 0.000 0.800 9 E CB -0.706 28.994 29.700 0.001 0.000 0.752 9 E HN 0.106 8.467 8.360 0.002 0.000 0.447 10 D N -0.594 119.799 120.400 -0.012 0.000 2.106 10 D HA -0.299 4.334 4.640 -0.012 0.000 0.191 10 D C 2.398 178.679 176.300 -0.031 0.000 0.997 10 D CA 3.734 57.720 54.000 -0.024 0.000 0.834 10 D CB -0.609 40.165 40.800 -0.043 0.000 0.956 10 D HN 0.056 8.419 8.370 -0.011 0.000 0.448 11 I N -2.175 118.380 120.570 -0.025 0.000 2.335 11 I HA -0.539 3.637 4.170 0.011 0.000 0.251 11 I C 1.841 177.997 176.117 0.066 0.000 1.129 11 I CA 4.388 65.704 61.300 0.026 0.000 1.402 11 I CB -0.177 37.849 38.000 0.043 0.000 1.069 11 I HN -0.271 7.923 8.210 -0.028 0.000 0.424 12 K N -0.011 120.402 120.400 0.021 0.000 2.025 12 K HA -0.374 3.957 4.320 0.018 0.000 0.207 12 K C 2.019 178.595 176.600 -0.040 0.000 1.049 12 K CA 3.568 59.857 56.287 0.003 0.000 0.933 12 K CB -0.275 32.225 32.500 -0.001 0.000 0.714 12 K HN -0.549 7.580 8.250 0.010 0.127 0.438 13 K N -0.543 119.823 120.400 -0.056 0.000 2.007 13 K HA -0.280 3.974 4.320 -0.109 0.000 0.206 13 K C 2.413 178.832 176.600 -0.301 0.000 1.047 13 K CA 2.942 59.160 56.287 -0.115 0.000 0.937 13 K CB -0.122 32.346 32.500 -0.052 0.000 0.718 13 K HN -0.178 8.053 8.250 -0.032 0.000 0.438 14 A N -1.177 121.505 122.820 -0.230 0.000 1.940 14 A HA -0.238 3.396 4.320 -1.143 0.000 0.219 14 A C 2.419 179.733 177.584 -0.449 0.000 1.176 14 A CA 3.001 54.796 52.037 -0.404 0.000 0.631 14 A CB -0.779 18.291 19.000 0.117 0.000 0.814 14 A HN 0.440 8.433 8.150 -0.083 0.107 0.446 15 I N -4.124 116.440 120.570 -0.010 0.000 2.193 15 I HA -0.338 3.611 4.170 -0.369 0.000 0.240 15 I C 1.281 177.242 176.117 -0.260 0.000 1.084 15 I CA 3.015 64.239 61.300 -0.128 0.000 1.365 15 I CB 0.278 38.325 38.000 0.079 0.000 1.064 15 I HN -0.536 7.704 8.210 0.072 0.013 0.410 16 G N -3.819 104.857 108.800 -0.206 0.000 2.985 16 G HA2 0.021 3.907 3.960 -0.123 0.000 0.209 16 G HA3 0.021 3.918 3.960 -0.106 0.000 0.209 16 G C -0.280 174.508 174.900 -0.187 0.000 1.165 16 G CA -0.033 44.972 45.100 -0.157 0.000 0.776 16 G HN -0.480 7.711 8.290 -0.165 0.000 0.541 17 A N 0.459 123.056 122.820 -0.372 0.000 2.095 17 A HA 0.114 4.383 4.320 -0.086 0.000 0.212 17 A C -0.384 177.201 177.584 0.001 0.000 1.162 17 A CA 0.726 52.614 52.037 -0.249 0.000 0.753 17 A CB 1.018 19.843 19.000 -0.292 0.000 0.840 17 A HN -0.123 7.625 8.150 -0.580 0.054 0.468 18 F N -2.095 117.846 119.950 -0.014 0.000 2.347 18 F HA 0.300 4.818 4.527 -0.014 0.000 0.366 18 F C -0.688 175.074 175.800 -0.063 0.000 1.107 18 F CA -3.046 54.930 58.000 -0.040 0.000 1.058 18 F CB -0.214 38.747 39.000 -0.065 0.000 1.236 18 F HN -0.884 7.026 8.300 -0.650 0.000 0.456 19 T N 4.244 118.875 114.554 0.127 0.000 2.953 19 T HA -0.133 4.240 4.350 0.038 0.000 0.247 19 T C 0.096 174.847 174.700 0.084 0.000 1.029 19 T CA 1.590 63.730 62.100 0.067 0.000 1.144 19 T CB 0.365 69.259 68.868 0.044 0.000 0.870 19 T HN 0.390 8.717 8.240 0.145 0.000 0.446 20 A N 0.536 123.411 122.820 0.092 0.000 1.920 20 A HA -0.018 4.359 4.320 0.095 0.000 0.209 20 A C 0.493 178.145 177.584 0.113 0.000 1.229 20 A CA 1.288 53.380 52.037 0.091 0.000 0.671 20 A CB -0.036 19.002 19.000 0.063 0.000 0.886 20 A HN 0.027 8.234 8.150 0.095 0.000 0.461 21 A N -0.913 121.959 122.820 0.087 0.000 1.852 21 A HA -0.423 3.910 4.320 0.022 0.000 0.217 21 A C 1.900 179.544 177.584 0.100 0.000 1.215 21 A CA 3.231 55.293 52.037 0.041 0.000 0.641 21 A CB -0.964 17.993 19.000 -0.072 0.000 0.838 21 A HN 0.146 8.349 8.150 0.088 0.000 0.450 22 D N -3.716 116.730 120.400 0.076 0.000 2.221 22 D HA -0.288 4.530 4.640 0.020 -0.165 0.204 22 D C 1.815 178.255 176.300 0.233 0.000 0.982 22 D CA 2.166 56.163 54.000 -0.005 0.000 0.857 22 D CB -1.537 39.032 40.800 -0.384 0.000 0.934 22 D HN 0.100 8.551 8.370 0.135 0.000 0.475 23 S N -1.369 114.461 115.700 0.216 0.000 2.420 23 S HA -0.295 4.449 4.470 0.238 -0.131 0.237 23 S C 0.265 175.004 174.600 0.231 0.000 1.023 23 S CA 3.140 61.472 58.200 0.220 0.000 0.991 23 S CB -0.555 62.736 63.200 0.151 0.000 0.792 23 S HN 0.010 8.293 8.310 0.161 0.123 0.488 24 F N -1.219 118.794 119.950 0.105 0.000 2.243 24 F HA -0.151 4.417 4.527 0.067 0.000 0.287 24 F C -1.580 174.286 175.800 0.110 0.000 1.067 24 F CA 1.778 59.826 58.000 0.080 0.000 1.304 24 F CB 2.189 41.216 39.000 0.044 0.000 1.087 24 F HN -0.310 8.027 8.300 0.353 0.175 0.513 25 D N -3.399 117.207 120.400 0.344 0.000 2.478 25 D HA 0.164 4.869 4.640 0.108 0.000 0.240 25 D C -0.374 176.124 176.300 0.329 0.000 1.364 25 D CA -1.066 53.082 54.000 0.247 0.000 0.987 25 D CB 1.296 42.282 40.800 0.310 0.000 1.328 25 D HN -0.710 7.927 8.370 0.444 0.000 0.584 26 H N 6.669 125.875 119.070 0.227 0.000 2.546 26 H HA -0.212 4.601 4.556 0.428 0.000 0.277 26 H C 1.317 176.925 175.328 0.467 0.000 1.004 26 H CA 1.743 58.033 56.048 0.403 0.000 1.231 26 H CB 0.026 30.055 29.762 0.445 0.000 1.382 26 H HN 0.428 8.985 8.280 0.462 0.000 0.580 27 K N -0.302 120.330 120.400 0.387 0.000 2.034 27 K HA -0.508 3.977 4.320 0.276 0.000 0.214 27 K C 1.862 178.606 176.600 0.240 0.000 1.051 27 K CA 4.439 60.881 56.287 0.259 0.000 0.931 27 K CB -0.574 31.993 32.500 0.112 0.000 0.715 27 K HN 0.544 9.274 8.250 0.316 -0.291 0.446 28 K N -1.603 118.900 120.400 0.172 0.000 2.063 28 K HA -0.286 4.071 4.320 0.062 0.000 0.208 28 K C 2.060 178.738 176.600 0.130 0.000 1.048 28 K CA 2.845 59.183 56.287 0.084 0.000 0.928 28 K CB -0.630 31.858 32.500 -0.020 0.000 0.713 28 K HN -0.628 7.724 8.250 0.171 0.000 0.442 29 F N 0.653 120.641 119.950 0.063 0.000 2.202 29 F HA -0.373 4.393 4.527 0.399 0.000 0.301 29 F C 1.441 177.353 175.800 0.186 0.000 1.082 29 F CA 2.471 60.596 58.000 0.207 0.000 1.313 29 F CB -0.175 38.890 39.000 0.108 0.000 1.024 29 F HN -0.781 7.637 8.300 0.307 0.066 0.495 30 F N -0.878 118.992 119.950 -0.133 0.000 2.250 30 F HA -0.523 3.726 4.527 -0.464 0.000 0.301 30 F C 1.319 176.980 175.800 -0.231 0.000 1.077 30 F CA 4.709 62.553 58.000 -0.260 0.000 1.348 30 F CB -0.069 38.875 39.000 -0.094 0.000 1.040 30 F HN 0.800 9.098 8.300 0.398 0.240 0.509 31 Q N -2.874 116.963 119.800 0.063 0.000 2.123 31 Q HA -0.313 4.054 4.340 0.045 0.000 0.196 31 Q C 2.049 178.041 176.000 -0.013 0.000 0.958 31 Q CA 2.538 58.359 55.803 0.032 0.000 0.841 31 Q CB 0.245 29.009 28.738 0.043 0.000 0.915 31 Q HN -0.249 7.917 8.270 0.104 0.166 0.455 32 M N -2.337 117.274 119.600 0.019 0.000 2.254 32 M HA -0.174 4.357 4.480 0.085 0.000 0.265 32 M C 2.642 178.908 176.300 -0.056 0.000 1.066 32 M CA 0.629 55.986 55.300 0.095 0.000 1.123 32 M CB -0.588 32.274 32.600 0.435 0.000 1.388 32 M HN -0.541 7.709 8.290 0.051 0.071 0.425 33 V N -2.288 117.419 119.914 -0.345 0.000 2.626 33 V HA -0.243 3.776 4.120 -0.307 -0.083 0.252 33 V C -0.391 175.538 176.094 -0.276 0.000 1.067 33 V CA 2.054 64.053 62.300 -0.502 0.000 1.081 33 V CB 0.456 31.539 31.823 -1.234 0.000 0.686 33 V HN 0.348 8.119 8.190 -0.470 0.138 0.468 34 G N -4.542 104.135 108.800 -0.205 0.000 2.130 34 G HA2 -0.320 3.603 3.960 -0.063 0.000 0.216 34 G HA3 -0.320 3.589 3.960 -0.086 0.000 0.216 34 G C 0.765 175.604 174.900 -0.102 0.000 0.999 34 G CA 0.794 45.830 45.100 -0.108 0.000 0.686 34 G HN -0.945 7.079 8.290 -0.210 0.140 0.515 35 L N -0.505 120.622 121.223 -0.159 0.000 2.217 35 L HA -0.301 3.986 4.340 -0.090 0.000 0.211 35 L C 1.139 178.053 176.870 0.072 0.000 1.107 35 L CA 2.484 57.272 54.840 -0.087 0.000 0.783 35 L CB -0.200 41.684 42.059 -0.293 0.000 0.919 35 L HN -0.622 7.461 8.230 -0.246 0.000 0.442 36 K N -3.270 117.177 120.400 0.079 0.000 2.305 36 K HA -0.109 4.261 4.320 0.083 0.000 0.199 36 K C 0.829 177.449 176.600 0.033 0.000 1.047 36 K CA 1.650 57.978 56.287 0.068 0.000 0.976 36 K CB -0.080 32.455 32.500 0.058 0.000 0.765 36 K HN -0.911 7.350 8.250 0.054 0.021 0.474 37 K N -2.616 117.793 120.400 0.015 0.000 2.160 37 K HA -0.224 4.102 4.320 0.009 0.000 0.206 37 K C -0.213 176.396 176.600 0.015 0.000 1.047 37 K CA 1.986 58.278 56.287 0.009 0.000 0.930 37 K CB 0.019 32.517 32.500 -0.003 0.000 0.720 37 K HN -0.034 8.072 8.250 0.005 0.147 0.450 38 K N -4.624 115.790 120.400 0.024 0.000 2.380 38 K HA 0.245 4.578 4.320 0.022 0.000 0.243 38 K C -1.536 175.088 176.600 0.039 0.000 1.071 38 K CA -1.803 54.502 56.287 0.029 0.000 0.942 38 K CB 2.734 35.253 32.500 0.032 0.000 1.324 38 K HN -0.806 7.429 8.250 0.027 0.031 0.517 39 S N -1.039 114.686 115.700 0.041 0.000 2.738 39 S HA 0.106 4.599 4.470 0.038 0.000 0.284 39 S C 0.958 175.599 174.600 0.068 0.000 1.146 39 S CA -0.968 57.258 58.200 0.043 0.000 0.997 39 S CB 1.503 64.721 63.200 0.031 0.000 1.081 39 S HN -0.291 8.300 8.310 0.037 -0.260 0.553 40 A N 1.391 124.251 122.820 0.067 0.000 1.940 40 A HA -0.431 3.975 4.320 0.143 0.000 0.219 40 A C 1.185 178.830 177.584 0.102 0.000 1.176 40 A CA 3.613 55.710 52.037 0.100 0.000 0.631 40 A CB -0.243 18.798 19.000 0.068 0.000 0.814 40 A HN 0.798 8.975 8.150 0.046 0.000 0.446 41 D N -2.906 117.532 120.400 0.063 0.000 2.104 41 D HA -0.327 4.340 4.640 0.044 0.000 0.194 41 D C 1.615 177.948 176.300 0.056 0.000 0.994 41 D CA 2.996 57.025 54.000 0.048 0.000 0.830 41 D CB -0.905 39.913 40.800 0.029 0.000 0.959 41 D HN 0.092 8.479 8.370 0.050 0.012 0.452 42 D N -0.028 120.406 120.400 0.058 0.000 2.092 42 D HA -0.237 4.429 4.640 0.043 0.000 0.193 42 D C 2.335 178.685 176.300 0.082 0.000 0.994 42 D CA 3.211 57.244 54.000 0.056 0.000 0.828 42 D CB -0.284 40.544 40.800 0.047 0.000 0.963 42 D HN -0.054 8.348 8.370 0.054 0.000 0.450 43 V N -1.542 118.450 119.914 0.129 0.000 2.407 43 V HA -0.360 3.857 4.120 0.161 0.000 0.248 43 V C 1.592 177.813 176.094 0.212 0.000 1.055 43 V CA 3.184 65.615 62.300 0.219 0.000 1.049 43 V CB -0.747 31.277 31.823 0.335 0.000 0.662 43 V HN -0.241 8.024 8.190 0.125 0.000 0.455 44 K N -0.706 119.768 120.400 0.123 0.000 2.211 44 K HA -0.342 3.722 4.320 -0.425 0.000 0.204 44 K C 1.416 178.017 176.600 0.000 0.000 1.047 44 K CA 3.136 59.386 56.287 -0.062 0.000 0.935 44 K CB -0.344 32.160 32.500 0.007 0.000 0.728 44 K HN 0.337 8.483 8.250 0.150 0.195 0.452 45 K N -2.282 118.142 120.400 0.041 0.000 2.152 45 K HA -0.335 4.014 4.320 0.048 0.000 0.206 45 K C 2.086 178.723 176.600 0.061 0.000 1.048 45 K CA 3.013 59.330 56.287 0.050 0.000 0.933 45 K CB -0.270 32.256 32.500 0.044 0.000 0.721 45 K HN -0.488 7.619 8.250 0.055 0.176 0.447 46 V N -0.876 119.067 119.914 0.049 0.000 2.788 46 V HA -0.271 3.891 4.120 0.070 0.000 0.251 46 V C 0.365 176.462 176.094 0.005 0.000 1.068 46 V CA 2.004 64.343 62.300 0.064 0.000 1.090 46 V CB 0.051 31.950 31.823 0.127 0.000 0.710 46 V HN -0.503 7.601 8.190 0.052 0.117 0.467 47 F N 2.000 121.742 119.950 -0.347 0.000 2.161 47 F HA -0.482 3.774 4.527 -0.452 0.000 0.300 47 F C 0.997 176.696 175.800 -0.167 0.000 1.089 47 F CA 3.433 61.116 58.000 -0.529 0.000 1.282 47 F CB -0.118 38.209 39.000 -1.121 0.000 1.010 47 F HN -0.664 7.392 8.300 -0.154 0.152 0.485 48 H N -0.481 118.402 119.070 -0.311 0.000 2.462 48 H HA -0.227 4.026 4.556 -0.506 0.000 0.292 48 H C 1.368 176.560 175.328 -0.227 0.000 1.049 48 H CA 3.384 59.245 56.048 -0.312 0.000 1.334 48 H CB 0.727 30.414 29.762 -0.125 0.000 1.404 48 H HN -0.417 7.881 8.280 0.052 0.014 0.544 49 I N -2.427 118.049 120.570 -0.157 0.000 2.233 49 I HA -0.387 3.679 4.170 -0.172 0.000 0.243 49 I C 1.595 177.619 176.117 -0.155 0.000 1.093 49 I CA 2.059 63.279 61.300 -0.133 0.000 1.380 49 I CB -0.422 37.574 38.000 -0.007 0.000 1.067 49 I HN -0.738 7.299 8.210 -0.046 0.145 0.413 50 L N -6.872 114.282 121.223 -0.114 0.000 2.127 50 L HA -0.038 4.276 4.340 -0.043 0.000 0.203 50 L C 1.204 177.972 176.870 -0.169 0.000 1.080 50 L CA 2.796 57.600 54.840 -0.060 0.000 0.768 50 L CB 0.226 42.359 42.059 0.124 0.000 0.924 50 L HN 0.100 8.169 8.230 -0.090 0.107 0.444 51 D N -0.914 119.244 120.400 -0.402 0.000 3.038 51 D HA 0.043 4.533 4.640 -0.251 0.000 0.243 51 D C -0.215 175.810 176.300 -0.458 0.000 1.245 51 D CA 0.364 54.049 54.000 -0.524 0.000 0.871 51 D CB -0.726 39.264 40.800 -1.350 0.000 1.089 51 D HN 0.371 8.295 8.370 -0.519 0.134 0.464 52 K N -1.253 118.950 120.400 -0.329 0.000 2.007 52 K HA -0.160 3.903 4.320 -0.428 0.000 0.206 52 K C 0.698 177.195 176.600 -0.172 0.000 1.047 52 K CA 2.137 58.242 56.287 -0.305 0.000 0.937 52 K CB 0.025 32.369 32.500 -0.260 0.000 0.718 52 K HN -0.492 7.506 8.250 -0.263 0.095 0.438 53 D N -2.204 118.129 120.400 -0.111 0.000 2.538 53 D HA 0.057 4.672 4.640 -0.042 0.000 0.231 53 D C 0.269 176.562 176.300 -0.011 0.000 1.229 53 D CA -0.076 53.893 54.000 -0.051 0.000 0.828 53 D CB -0.159 40.616 40.800 -0.042 0.000 1.035 53 D HN 0.103 8.404 8.370 -0.116 0.000 0.495 54 K N -0.766 119.630 120.400 -0.007 0.000 2.458 54 K HA 0.100 4.447 4.320 0.045 0.000 0.194 54 K C -0.337 176.389 176.600 0.209 0.000 1.024 54 K CA -0.668 55.661 56.287 0.069 0.000 1.108 54 K CB -1.134 31.407 32.500 0.068 0.000 0.846 54 K HN 0.118 8.263 8.250 -0.062 0.068 0.518 55 S N -3.280 112.510 115.700 0.150 0.000 3.587 55 S HA -0.323 4.209 4.470 0.104 0.000 0.337 55 S C 0.295 175.029 174.600 0.224 0.000 1.119 55 S CA 0.961 59.267 58.200 0.178 0.000 0.976 55 S CB -1.711 61.618 63.200 0.214 0.000 0.922 55 S HN 0.224 8.492 8.310 0.070 0.084 0.503 56 G N -3.851 105.099 108.800 0.251 0.000 2.194 56 G HA2 -0.264 3.932 3.960 0.375 0.000 0.236 56 G HA3 -0.264 3.800 3.960 0.172 0.000 0.236 56 G C -2.080 173.193 174.900 0.622 0.000 0.987 56 G CA 0.105 45.407 45.100 0.337 0.000 0.635 56 G HN 0.007 8.521 8.290 0.173 -0.121 0.520 57 F N -4.399 115.720 119.950 0.282 0.000 2.708 57 F HA 0.773 5.815 4.527 0.485 -0.224 0.309 57 F C -2.637 173.289 175.800 0.209 0.000 1.120 57 F CA -2.881 55.300 58.000 0.301 0.000 0.978 57 F CB 1.992 41.109 39.000 0.194 0.000 1.283 57 F HN -0.632 7.944 8.300 0.773 0.188 0.439 58 I N 0.216 120.890 120.570 0.172 0.000 2.498 58 I HA 0.225 4.342 4.170 -0.087 0.000 0.301 58 I C -0.787 175.223 176.117 -0.178 0.000 0.984 58 I CA -1.673 59.617 61.300 -0.017 0.000 1.204 58 I CB 2.603 40.679 38.000 0.127 0.000 1.362 58 I HN 0.769 9.089 8.210 0.355 0.103 0.471 59 E N 4.371 124.445 120.200 -0.211 0.000 2.174 59 E HA 0.213 4.415 4.350 -0.247 0.000 0.282 59 E C 1.166 177.712 176.600 -0.090 0.000 0.992 59 E CA -0.798 55.481 56.400 -0.202 0.000 0.803 59 E CB 1.289 30.859 29.700 -0.217 0.000 1.090 59 E HN 0.307 8.566 8.360 -0.168 0.000 0.396 60 E N 6.403 126.565 120.200 -0.064 0.000 2.271 60 E HA -0.524 3.816 4.350 -0.016 0.000 0.209 60 E C 1.022 177.600 176.600 -0.037 0.000 1.046 60 E CA 3.460 59.840 56.400 -0.034 0.000 0.840 60 E CB -0.393 29.289 29.700 -0.030 0.000 0.738 60 E HN 0.156 8.471 8.360 -0.075 0.000 0.470 61 D N -0.832 119.539 120.400 -0.047 0.000 2.091 61 D HA -0.209 4.409 4.640 -0.037 0.000 0.199 61 D C 2.247 178.522 176.300 -0.042 0.000 0.980 61 D CA 3.237 57.211 54.000 -0.042 0.000 0.831 61 D CB -0.362 40.412 40.800 -0.043 0.000 0.987 61 D HN 0.251 8.546 8.370 -0.059 0.039 0.460 62 E N 0.168 120.339 120.200 -0.048 0.000 2.358 62 E HA -0.055 4.271 4.350 -0.040 0.000 0.195 62 E C 2.513 179.095 176.600 -0.030 0.000 1.010 62 E CA 0.979 57.354 56.400 -0.042 0.000 0.856 62 E CB -0.405 29.267 29.700 -0.048 0.000 0.795 62 E HN -0.170 8.086 8.360 -0.060 0.068 0.504 63 L N 0.013 121.224 121.223 -0.020 0.000 2.137 63 L HA -0.260 4.105 4.340 0.042 0.000 0.213 63 L C 1.679 178.540 176.870 -0.015 0.000 1.085 63 L CA 2.672 57.520 54.840 0.012 0.000 0.760 63 L CB -0.836 41.238 42.059 0.026 0.000 0.893 63 L HN 0.844 8.813 8.230 -0.030 0.242 0.434 64 G N -4.619 104.157 108.800 -0.040 0.000 2.471 64 G HA2 -0.278 3.703 3.960 -0.082 0.000 0.219 64 G HA3 -0.278 3.725 3.960 -0.060 -0.078 0.219 64 G C 1.157 176.009 174.900 -0.080 0.000 1.125 64 G CA 1.575 46.635 45.100 -0.066 0.000 0.775 64 G HN -0.479 7.763 8.290 -0.036 0.027 0.548 65 S N 1.697 117.358 115.700 -0.064 0.000 2.339 65 S HA -0.073 4.352 4.470 -0.076 0.000 0.213 65 S C 1.749 176.297 174.600 -0.086 0.000 1.033 65 S CA 2.003 60.161 58.200 -0.070 0.000 0.950 65 S CB 0.649 63.818 63.200 -0.052 0.000 0.893 65 S HN -0.030 8.057 8.310 -0.049 0.193 0.492 66 I N 2.916 123.452 120.570 -0.057 0.000 2.502 66 I HA -0.374 3.764 4.170 -0.052 0.000 0.258 66 I C 1.293 177.332 176.117 -0.129 0.000 1.172 66 I CA 1.529 62.802 61.300 -0.045 0.000 1.430 66 I CB -0.413 37.607 38.000 0.033 0.000 1.086 66 I HN -0.501 7.687 8.210 -0.037 0.000 0.440 67 L N 0.116 121.223 121.223 -0.193 0.000 1.997 67 L HA -0.416 3.581 4.340 -0.571 0.000 0.216 67 L C 1.587 177.995 176.870 -0.769 0.000 1.074 67 L CA 3.723 58.270 54.840 -0.487 0.000 0.763 67 L CB -1.369 40.499 42.059 -0.317 0.000 0.890 67 L HN -0.214 7.899 8.230 -0.119 0.045 0.434 68 K N -2.576 117.582 120.400 -0.402 0.000 2.366 68 K HA -0.298 3.776 4.320 -0.327 0.050 0.202 68 K C 2.928 179.352 176.600 -0.294 0.000 1.045 68 K CA 1.796 57.895 56.287 -0.313 0.000 0.934 68 K CB -1.843 30.555 32.500 -0.171 0.000 0.746 68 K HN -0.465 7.692 8.250 -0.275 -0.072 0.470 69 G N -0.090 108.529 108.800 -0.301 0.000 2.529 69 G HA2 -0.306 3.626 3.960 -0.047 0.000 0.219 69 G HA3 -0.306 3.657 3.960 0.005 0.000 0.219 69 G C 0.202 175.104 174.900 0.003 0.000 1.177 69 G CA 2.262 47.306 45.100 -0.093 0.000 0.773 69 G HN 0.077 7.987 8.290 -0.334 0.180 0.573 70 F N -3.331 116.667 119.950 0.079 0.000 2.383 70 F HA 0.111 4.687 4.527 0.081 0.000 0.287 70 F C 1.557 177.412 175.800 0.092 0.000 1.069 70 F CA 0.026 58.087 58.000 0.101 0.000 1.402 70 F CB 0.081 39.173 39.000 0.155 0.000 1.116 70 F HN -0.765 6.986 8.300 -0.916 0.000 0.549 71 S N 0.937 116.459 115.700 -0.297 0.000 2.603 71 S HA -0.164 4.322 4.470 0.026 0.000 0.229 71 S C 1.300 175.821 174.600 -0.133 0.000 0.972 71 S CA 1.663 59.768 58.200 -0.159 0.000 0.935 71 S CB -0.739 62.288 63.200 -0.290 0.000 0.769 71 S HN -0.182 7.434 8.310 -1.157 0.000 0.536 72 S N 1.749 117.376 115.700 -0.122 0.000 2.441 72 S HA -0.295 4.074 4.470 -0.103 0.040 0.242 72 S C 0.591 175.161 174.600 -0.051 0.000 1.018 72 S CA 2.356 60.506 58.200 -0.082 0.000 0.988 72 S CB -0.207 62.961 63.200 -0.053 0.000 0.778 72 S HN -0.082 8.013 8.310 -0.131 0.136 0.498 73 D N -0.169 120.211 120.400 -0.033 0.000 2.327 73 D HA 0.122 4.746 4.640 -0.027 0.000 0.205 73 D C -0.631 175.643 176.300 -0.043 0.000 0.989 73 D CA 1.447 55.430 54.000 -0.028 0.000 0.873 73 D CB 0.721 41.513 40.800 -0.013 0.000 0.955 73 D HN -0.535 7.779 8.370 -0.019 0.045 0.515 74 A N -1.216 121.570 122.820 -0.056 0.000 2.889 74 A HA 0.223 4.509 4.320 -0.057 0.000 0.235 74 A C -1.310 176.243 177.584 -0.053 0.000 1.307 74 A CA -0.876 51.123 52.037 -0.064 0.000 0.917 74 A CB 1.772 20.707 19.000 -0.107 0.000 1.546 74 A HN -0.204 7.768 8.150 -0.056 0.145 0.472 75 R N -0.906 119.577 120.500 -0.029 0.000 2.697 75 R HA -0.048 4.271 4.340 -0.034 0.000 0.262 75 R C -0.790 175.475 176.300 -0.058 0.000 1.255 75 R CA 0.086 56.172 56.100 -0.023 0.000 1.136 75 R CB 1.001 31.311 30.300 0.016 0.000 1.169 75 R HN 0.409 8.668 8.270 -0.017 0.000 0.594 76 D N -3.332 117.025 120.400 -0.071 0.000 2.621 76 D HA 0.146 4.678 4.640 -0.179 0.000 0.255 76 D C -0.864 175.358 176.300 -0.130 0.000 1.122 76 D CA -0.507 53.418 54.000 -0.125 0.000 1.096 76 D CB 2.816 43.552 40.800 -0.107 0.000 1.282 76 D HN 0.024 8.366 8.370 -0.046 0.000 0.619 77 L N 0.100 121.234 121.223 -0.147 0.000 2.485 77 L HA -0.014 4.501 4.340 -0.169 -0.277 0.279 77 L C -0.666 176.159 176.870 -0.076 0.000 1.124 77 L CA 0.609 55.373 54.840 -0.127 0.000 0.888 77 L CB -0.423 41.578 42.059 -0.096 0.000 1.217 77 L HN 0.305 8.447 8.230 -0.147 0.000 0.464 78 S N 5.786 121.450 115.700 -0.060 0.000 2.694 78 S HA 0.152 4.600 4.470 -0.038 0.000 0.278 78 S C 0.808 175.380 174.600 -0.046 0.000 1.152 78 S CA -0.724 57.452 58.200 -0.040 0.000 1.010 78 S CB 1.760 64.949 63.200 -0.018 0.000 1.104 78 S HN -0.462 8.036 8.310 -0.062 -0.224 0.547 79 A N 2.036 124.834 122.820 -0.037 0.000 1.903 79 A HA -0.398 3.898 4.320 -0.040 0.000 0.219 79 A C 1.959 179.501 177.584 -0.069 0.000 1.191 79 A CA 3.761 55.772 52.037 -0.042 0.000 0.638 79 A CB -0.657 18.326 19.000 -0.028 0.000 0.823 79 A HN 0.488 8.622 8.150 -0.027 0.000 0.451 80 K N -0.703 119.646 120.400 -0.086 0.000 2.009 80 K HA -0.391 3.816 4.320 -0.189 0.000 0.210 80 K C 2.729 179.210 176.600 -0.199 0.000 1.049 80 K CA 3.505 59.684 56.287 -0.179 0.000 0.929 80 K CB -0.561 31.809 32.500 -0.218 0.000 0.714 80 K HN 0.156 8.372 8.250 -0.057 0.000 0.440 81 E N -2.188 117.933 120.200 -0.131 0.000 2.106 81 E HA -0.258 4.077 4.350 -0.104 -0.048 0.192 81 E C 2.613 179.170 176.600 -0.072 0.000 0.984 81 E CA 2.848 59.192 56.400 -0.094 0.000 0.806 81 E CB -0.498 29.154 29.700 -0.079 0.000 0.750 81 E HN 0.143 8.445 8.360 -0.097 0.000 0.458 82 T N 1.915 116.429 114.554 -0.066 0.000 2.635 82 T HA -0.368 3.960 4.350 -0.036 0.000 0.267 82 T C 1.782 176.454 174.700 -0.047 0.000 1.040 82 T CA 4.777 66.848 62.100 -0.047 0.000 1.156 82 T CB -0.470 68.371 68.868 -0.044 0.000 0.863 82 T HN 0.681 8.764 8.240 -0.070 0.115 0.430 83 K N -1.141 119.220 120.400 -0.064 0.000 2.167 83 K HA -0.069 4.223 4.320 -0.046 0.000 0.203 83 K C 2.121 178.675 176.600 -0.078 0.000 1.052 83 K CA 1.676 57.925 56.287 -0.063 0.000 0.956 83 K CB -0.506 31.953 32.500 -0.067 0.000 0.735 83 K HN -0.414 7.792 8.250 -0.074 0.000 0.451 84 T N 0.317 114.803 114.554 -0.114 0.000 2.837 84 T HA -0.149 4.134 4.350 -0.113 0.000 0.248 84 T C 1.190 175.857 174.700 -0.055 0.000 1.033 84 T CA 3.483 65.507 62.100 -0.126 0.000 1.150 84 T CB 0.559 69.267 68.868 -0.267 0.000 0.865 84 T HN 0.339 8.292 8.240 -0.126 0.211 0.425 85 L N 2.206 123.415 121.223 -0.023 0.000 2.068 85 L HA -0.119 4.258 4.340 0.061 0.000 0.204 85 L C 1.317 178.200 176.870 0.021 0.000 1.076 85 L CA 2.828 57.694 54.840 0.043 0.000 0.753 85 L CB 0.031 42.150 42.059 0.100 0.000 0.910 85 L HN 0.210 8.265 8.230 -0.048 0.146 0.439 86 M N -0.673 118.932 119.600 0.007 0.000 2.077 86 M HA -0.400 4.097 4.480 0.027 0.000 0.261 86 M C 1.977 178.271 176.300 -0.010 0.000 1.070 86 M CA 3.455 58.761 55.300 0.009 0.000 1.125 86 M CB -0.544 32.060 32.600 0.006 0.000 1.339 86 M HN 0.344 8.630 8.290 -0.006 0.000 0.409 87 A N -2.911 119.897 122.820 -0.021 0.000 2.019 87 A HA -0.209 4.381 4.320 -0.015 -0.279 0.219 87 A C 1.017 178.581 177.584 -0.033 0.000 1.164 87 A CA 2.683 54.706 52.037 -0.024 0.000 0.644 87 A CB -0.771 18.212 19.000 -0.028 0.000 0.805 87 A HN -0.364 7.771 8.150 -0.025 0.000 0.449 88 A N -2.500 120.295 122.820 -0.042 0.000 1.835 88 A HA -0.150 4.138 4.320 -0.054 0.000 0.213 88 A C 2.279 179.805 177.584 -0.097 0.000 1.210 88 A CA 2.296 54.297 52.037 -0.060 0.000 0.605 88 A CB -0.462 18.506 19.000 -0.054 0.000 0.860 88 A HN -0.613 7.407 8.150 -0.036 0.108 0.447 89 G N -1.655 107.072 108.800 -0.121 0.000 2.505 89 G HA2 -0.351 3.424 3.960 -0.309 0.000 0.220 89 G HA3 -0.351 3.494 3.960 -0.193 0.000 0.220 89 G C 1.621 176.437 174.900 -0.140 0.000 1.145 89 G CA 1.715 46.696 45.100 -0.200 0.000 0.761 89 G HN 0.359 8.497 8.290 -0.084 0.102 0.571 90 D N 0.456 120.813 120.400 -0.071 0.000 2.663 90 D HA -0.001 4.638 4.640 -0.035 -0.020 0.243 90 D C 0.039 176.320 176.300 -0.032 0.000 1.218 90 D CA -2.110 51.871 54.000 -0.032 0.000 0.846 90 D CB -2.211 38.596 40.800 0.011 0.000 1.014 90 D HN -0.153 8.177 8.370 -0.055 0.007 0.476 91 K N 0.845 121.210 120.400 -0.057 0.000 2.206 91 K HA -0.497 3.815 4.320 -0.046 -0.020 0.211 91 K C 1.179 177.763 176.600 -0.027 0.000 1.047 91 K CA 3.310 59.568 56.287 -0.048 0.000 0.933 91 K CB -0.556 31.906 32.500 -0.063 0.000 0.721 91 K HN -0.300 7.937 8.250 -0.085 -0.038 0.471 92 D N -3.023 117.366 120.400 -0.019 0.000 2.311 92 D HA -0.204 4.430 4.640 -0.010 0.000 0.212 92 D C 0.726 177.028 176.300 0.004 0.000 0.972 92 D CA 1.574 55.571 54.000 -0.005 0.000 0.887 92 D CB 0.059 40.861 40.800 0.003 0.000 0.915 92 D HN -0.604 7.798 8.370 -0.024 -0.046 0.497 93 G N -2.388 106.415 108.800 0.004 0.000 2.326 93 G HA2 -0.404 3.558 3.960 0.004 0.000 0.286 93 G HA3 -0.404 3.558 3.960 0.005 0.000 0.286 93 G C -0.524 174.390 174.900 0.024 0.000 1.096 93 G CA 0.511 45.616 45.100 0.009 0.000 1.003 93 G HN 0.361 8.464 8.290 -0.001 0.187 0.503 94 D N 0.664 121.089 120.400 0.041 0.000 2.433 94 D HA 0.128 4.805 4.640 0.061 0.000 0.211 94 D C 0.342 176.682 176.300 0.066 0.000 1.114 94 D CA -1.276 52.767 54.000 0.070 0.000 0.837 94 D CB 0.399 41.268 40.800 0.114 0.000 0.984 94 D HN -0.515 7.983 8.370 0.038 -0.105 0.505 95 G N -1.140 107.682 108.800 0.036 0.000 2.166 95 G HA2 -0.455 3.508 3.960 0.005 0.000 0.260 95 G HA3 -0.455 3.511 3.960 0.010 0.000 0.260 95 G C -1.499 173.405 174.900 0.006 0.000 0.986 95 G CA 1.015 46.124 45.100 0.015 0.000 0.683 95 G HN 0.200 8.562 8.290 0.028 -0.055 0.527 96 K N -2.922 117.504 120.400 0.042 0.000 2.555 96 K HA 0.729 5.108 4.320 -0.012 -0.065 0.279 96 K C -1.554 175.126 176.600 0.133 0.000 0.986 96 K CA -1.900 54.407 56.287 0.034 0.000 0.880 96 K CB 4.607 37.063 32.500 -0.074 0.000 1.474 96 K HN -0.804 7.502 8.250 0.071 -0.013 0.433 97 I N -0.187 120.490 120.570 0.177 0.000 2.439 97 I HA 0.217 4.491 4.170 0.172 0.000 0.285 97 I C -1.233 175.110 176.117 0.377 0.000 1.021 97 I CA -1.190 60.248 61.300 0.231 0.000 1.091 97 I CB 2.900 41.022 38.000 0.203 0.000 1.242 97 I HN 0.604 8.894 8.210 0.134 0.000 0.439 98 G N 5.079 114.049 108.800 0.283 0.000 2.932 98 G HA2 0.664 5.016 3.960 0.523 0.000 0.283 98 G HA3 0.664 4.796 3.960 0.274 -0.008 0.283 98 G C -0.729 174.010 174.900 -0.268 0.000 1.336 98 G CA -1.818 43.428 45.100 0.243 0.000 1.056 98 G HN -0.308 8.098 8.290 0.194 0.000 0.522 99 V N 1.190 120.880 119.914 -0.373 0.000 2.453 99 V HA -0.517 2.798 4.120 -1.342 0.000 0.252 99 V C 0.840 176.799 176.094 -0.225 0.000 1.068 99 V CA 3.711 65.687 62.300 -0.539 0.000 1.070 99 V CB 0.129 31.950 31.823 -0.003 0.000 0.664 99 V HN 0.081 8.328 8.190 0.095 0.000 0.461 100 E N -1.446 118.694 120.200 -0.100 0.000 2.028 100 E HA -0.323 4.002 4.350 -0.043 0.000 0.190 100 E C 2.097 178.675 176.600 -0.036 0.000 0.984 100 E CA 2.639 59.010 56.400 -0.049 0.000 0.800 100 E CB -0.943 28.739 29.700 -0.030 0.000 0.758 100 E HN 0.357 8.649 8.360 -0.073 0.024 0.448 101 E N 0.789 120.975 120.200 -0.023 0.000 2.152 101 E HA -0.194 4.138 4.350 -0.030 0.000 0.192 101 E C 2.029 178.606 176.600 -0.037 0.000 0.983 101 E CA 1.822 58.210 56.400 -0.020 0.000 0.818 101 E CB -0.231 29.476 29.700 0.011 0.000 0.758 101 E HN -0.368 7.984 8.360 -0.013 0.000 0.467 102 F N -0.619 119.213 119.950 -0.196 0.000 2.236 102 F HA -0.340 4.135 4.527 -0.086 0.000 0.302 102 F C 0.984 176.720 175.800 -0.107 0.000 1.073 102 F CA 3.446 61.337 58.000 -0.181 0.000 1.336 102 F CB 0.167 38.919 39.000 -0.414 0.000 1.040 102 F HN 0.559 8.754 8.300 -0.003 0.103 0.507 103 S N -2.530 113.208 115.700 0.064 0.000 2.395 103 S HA -0.161 4.359 4.470 0.083 0.000 0.225 103 S C 2.188 176.760 174.600 -0.047 0.000 1.027 103 S CA 2.613 60.832 58.200 0.031 0.000 0.965 103 S CB -0.172 63.037 63.200 0.016 0.000 0.812 103 S HN -0.549 7.746 8.310 0.034 0.035 0.482 104 T N 5.623 120.132 114.554 -0.075 0.000 2.746 104 T HA -0.319 3.979 4.350 -0.087 0.000 0.267 104 T C 1.525 176.110 174.700 -0.192 0.000 1.039 104 T CA 3.941 65.977 62.100 -0.107 0.000 1.142 104 T CB -0.083 68.733 68.868 -0.087 0.000 0.866 104 T HN -0.618 7.482 8.240 -0.057 0.106 0.444 105 L N -1.653 119.404 121.223 -0.277 0.000 2.189 105 L HA -0.315 3.930 4.340 -0.446 -0.173 0.214 105 L C 1.534 178.019 176.870 -0.641 0.000 1.097 105 L CA 2.840 57.375 54.840 -0.509 0.000 0.764 105 L CB -1.436 40.233 42.059 -0.650 0.000 0.900 105 L HN 0.078 8.167 8.230 -0.234 0.000 0.436 106 V N -2.555 117.147 119.914 -0.354 0.000 2.515 106 V HA -0.384 3.589 4.120 -0.244 0.000 0.250 106 V C 0.627 176.612 176.094 -0.182 0.000 1.058 106 V CA 2.968 65.140 62.300 -0.212 0.000 1.064 106 V CB -0.262 31.538 31.823 -0.038 0.000 0.675 106 V HN -0.593 7.301 8.190 -0.240 0.152 0.461 107 A N -2.232 120.490 122.820 -0.163 0.000 2.021 107 A HA -0.165 4.102 4.320 -0.089 0.000 0.216 107 A C 1.253 178.752 177.584 -0.141 0.000 1.163 107 A CA 1.357 53.323 52.037 -0.118 0.000 0.676 107 A CB 0.129 19.077 19.000 -0.087 0.000 0.818 107 A HN -0.167 7.742 8.150 -0.167 0.141 0.453 108 E N 0.339 120.415 120.200 -0.208 0.000 1.997 108 E HA -0.305 3.962 4.350 -0.138 0.000 0.201 108 E C 1.436 177.931 176.600 -0.174 0.000 1.011 108 E CA 1.599 57.881 56.400 -0.197 0.000 0.847 108 E CB 0.068 29.608 29.700 -0.266 0.000 0.787 108 E HN -0.207 7.865 8.360 -0.259 0.132 0.472 109 S N 0.000 115.550 115.700 -0.249 0.000 2.498 109 S HA 0.000 4.420 4.470 -0.083 0.000 0.327 109 S CA 0.000 58.117 58.200 -0.138 0.000 1.107 109 S CB 0.000 63.124 63.200 -0.126 0.000 0.593 109 S HN 0.000 8.059 8.310 -0.418 0.000 0.517