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 2htf_1_A DATA FIRST_RESID 20 DATA SEQUENCE GTPPSTRFPG VAIYLVEPRM GRSRRAFLTG LARSKGFRVL DACSSEATHV DATA SEQUENCE VMEETSAEEA VSWQERRMAA APPGCTPPAL LDISWLTESL GAGQPVPVEC DATA SEQUENCE RHRLE 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 20 G C 0.000 174.907 174.900 0.011 0.000 0.946 20 G CA 0.000 45.106 45.100 0.010 0.000 0.502 21 T N -0.858 113.703 114.554 0.012 0.000 3.708 21 T HA -0.273 4.086 4.350 0.015 0.000 0.375 21 T C -1.267 173.443 174.700 0.017 0.000 0.763 21 T CA 0.404 62.513 62.100 0.015 0.000 1.915 21 T CB -0.954 67.923 68.868 0.015 0.000 1.783 21 T HN -0.253 7.994 8.240 0.011 0.000 0.734 22 P HA -0.084 4.346 4.420 0.018 0.000 0.216 22 P C -0.787 176.527 177.300 0.023 0.000 1.157 22 P CA 2.035 65.147 63.100 0.019 0.000 0.880 22 P CB -0.858 30.853 31.700 0.018 0.000 0.791 23 P HA 0.181 4.622 4.420 0.036 0.000 0.214 23 P C -1.686 175.634 177.300 0.033 0.000 1.807 23 P CA -1.268 61.851 63.100 0.031 0.000 0.921 23 P CB -1.194 30.523 31.700 0.028 0.000 1.835 24 S N 2.115 117.835 115.700 0.032 0.000 2.858 24 S HA -0.148 4.342 4.470 0.033 0.000 0.328 24 S C 0.177 174.806 174.600 0.050 0.000 1.149 24 S CA 1.305 59.526 58.200 0.035 0.000 1.421 24 S CB -0.781 62.436 63.200 0.028 0.000 1.461 24 S HN -0.167 8.072 8.310 0.029 0.089 0.587 25 T N -1.714 112.873 114.554 0.056 0.000 2.955 25 T HA 0.236 4.642 4.350 0.094 0.000 0.251 25 T C 0.545 175.300 174.700 0.091 0.000 1.002 25 T CA -0.873 61.273 62.100 0.078 0.000 0.970 25 T CB 1.920 70.827 68.868 0.065 0.000 1.091 25 T HN 0.356 8.613 8.240 0.046 0.011 0.495 26 R N 0.516 121.058 120.500 0.070 0.000 1.804 26 R HA -0.410 3.967 4.340 0.061 0.000 0.082 26 R C -1.456 174.918 176.300 0.123 0.000 0.945 26 R CA 2.361 58.511 56.100 0.082 0.000 1.841 26 R CB -1.493 28.855 30.300 0.080 0.000 0.352 26 R HN -0.105 8.197 8.270 0.053 0.000 0.703 27 F N 3.537 123.471 119.950 -0.026 0.000 2.334 27 F HA 0.442 4.950 4.527 -0.031 0.000 0.367 27 F C -2.675 173.130 175.800 0.009 0.000 1.115 27 F CA -3.054 54.923 58.000 -0.038 0.000 1.116 27 F CB 0.913 39.843 39.000 -0.117 0.000 1.230 27 F HN -0.465 7.946 8.300 0.221 0.021 0.484 28 P HA 0.114 4.438 4.420 -0.161 0.000 0.302 28 P C 0.245 177.207 177.300 -0.562 0.000 1.301 28 P CA -0.175 62.705 63.100 -0.368 0.000 0.745 28 P CB 0.606 32.152 31.700 -0.256 0.000 1.331 29 G N -1.905 106.734 108.800 -0.267 0.000 2.990 29 G HA2 -0.401 3.501 3.960 -0.096 0.000 0.225 29 G HA3 -0.401 3.401 3.960 -0.263 0.000 0.225 29 G C -0.052 174.865 174.900 0.028 0.000 1.304 29 G CA 0.818 45.822 45.100 -0.160 0.000 0.816 29 G HN 0.443 8.632 8.290 -0.169 0.000 0.528 30 V N 5.198 125.180 119.914 0.112 0.000 2.221 30 V HA -0.024 4.309 4.120 0.354 0.000 0.258 30 V C -1.803 174.487 176.094 0.327 0.000 1.179 30 V CA -1.291 61.210 62.300 0.336 0.000 1.022 30 V CB -0.859 31.282 31.823 0.531 0.000 1.228 30 V HN -0.409 7.681 8.190 -0.016 0.091 0.487 31 A N 6.967 129.936 122.820 0.249 0.000 2.409 31 A HA 0.144 4.710 4.320 0.206 -0.123 0.267 31 A C -0.869 176.887 177.584 0.287 0.000 1.127 31 A CA -0.604 51.566 52.037 0.220 0.000 0.795 31 A CB 0.828 19.912 19.000 0.140 0.000 1.061 31 A HN -0.149 8.124 8.150 0.205 0.000 0.502 32 I N 4.397 125.138 120.570 0.286 0.000 2.382 32 I HA 0.292 4.813 4.170 0.315 -0.163 0.285 32 I C -1.122 175.153 176.117 0.262 0.000 1.007 32 I CA -0.933 60.543 61.300 0.294 0.000 1.142 32 I CB 1.685 39.869 38.000 0.307 0.000 1.289 32 I HN 0.335 8.698 8.210 0.256 0.000 0.453 33 Y N 9.166 129.553 120.300 0.145 0.000 2.326 33 Y HA 0.497 5.375 4.550 0.118 -0.257 0.337 33 Y C -1.807 174.168 175.900 0.124 0.000 1.023 33 Y CA -1.652 56.529 58.100 0.135 0.000 1.143 33 Y CB 2.385 40.939 38.460 0.156 0.000 1.183 33 Y HN 0.445 8.939 8.280 0.357 0.000 0.485 34 L N 5.843 126.814 121.223 -0.420 0.000 2.309 34 L HA 0.435 4.873 4.340 -0.138 -0.181 0.282 34 L C 0.207 176.779 176.870 -0.497 0.000 1.036 34 L CA -1.462 53.190 54.840 -0.314 0.000 0.806 34 L CB 1.516 43.448 42.059 -0.212 0.000 1.220 34 L HN 0.212 8.094 8.230 -0.580 0.000 0.429 35 V N 3.918 123.628 119.914 -0.339 0.000 2.276 35 V HA -0.172 3.660 4.120 -0.480 0.000 0.249 35 V C 0.492 176.384 176.094 -0.337 0.000 1.160 35 V CA 0.564 62.589 62.300 -0.460 0.000 1.042 35 V CB -1.442 29.958 31.823 -0.705 0.000 1.224 35 V HN 0.028 8.075 8.190 -0.238 0.000 0.496 36 E N 7.868 127.905 120.200 -0.272 0.000 2.070 36 E HA -0.251 4.008 4.350 -0.153 0.000 0.197 36 E C -0.141 176.369 176.600 -0.149 0.000 1.004 36 E CA 4.990 61.288 56.400 -0.171 0.000 0.805 36 E CB -2.049 27.579 29.700 -0.119 0.000 0.744 36 E HN -0.171 8.008 8.360 -0.303 0.000 0.451 37 P HA -0.141 4.232 4.420 -0.077 0.000 0.222 37 P C -0.341 176.876 177.300 -0.139 0.000 1.142 37 P CA 1.563 64.588 63.100 -0.125 0.000 0.788 37 P CB -0.217 31.410 31.700 -0.121 0.000 0.767 38 R N -5.072 115.312 120.500 -0.193 0.000 2.688 38 R HA 0.342 4.613 4.340 -0.115 0.000 0.396 38 R C -2.266 173.950 176.300 -0.140 0.000 1.081 38 R CA -1.552 54.450 56.100 -0.162 0.000 1.093 38 R CB -0.046 30.132 30.300 -0.204 0.000 1.338 38 R HN -0.166 7.768 8.270 -0.246 0.189 0.613 39 M N -0.513 119.016 119.600 -0.118 0.000 2.238 39 M HA 0.104 4.538 4.480 -0.076 0.000 0.278 39 M C -1.567 174.696 176.300 -0.062 0.000 1.040 39 M CA -0.483 54.763 55.300 -0.090 0.000 0.969 39 M CB 3.134 35.670 32.600 -0.108 0.000 1.694 39 M HN -0.485 7.737 8.290 -0.114 0.000 0.472 40 G N 4.247 113.021 108.800 -0.043 0.000 2.340 40 G HA2 -0.062 3.877 3.960 -0.035 0.000 0.245 40 G HA3 -0.062 3.880 3.960 -0.030 0.000 0.245 40 G C 0.095 174.983 174.900 -0.020 0.000 1.294 40 G CA -0.366 44.714 45.100 -0.032 0.000 0.896 40 G HN 0.213 8.478 8.290 -0.042 0.000 0.522 41 R N 4.188 124.677 120.500 -0.019 0.000 2.152 41 R HA -0.319 4.013 4.340 -0.013 0.000 0.232 41 R C 1.763 178.068 176.300 0.009 0.000 1.117 41 R CA 3.220 59.314 56.100 -0.009 0.000 0.981 41 R CB -0.015 30.278 30.300 -0.011 0.000 0.870 41 R HN 0.640 8.896 8.270 -0.023 0.000 0.451 42 S N -1.851 113.851 115.700 0.004 0.000 2.368 42 S HA -0.229 4.253 4.470 0.019 0.000 0.224 42 S C 1.782 176.412 174.600 0.049 0.000 1.029 42 S CA 2.725 60.931 58.200 0.011 0.000 0.988 42 S CB -0.631 62.556 63.200 -0.021 0.000 0.838 42 S HN 0.086 8.364 8.310 -0.009 0.027 0.462 43 R N 1.638 122.164 120.500 0.044 0.000 2.119 43 R HA -0.170 4.257 4.340 0.144 0.000 0.222 43 R C 1.691 178.125 176.300 0.223 0.000 1.088 43 R CA 2.024 58.205 56.100 0.136 0.000 0.984 43 R CB -0.136 30.198 30.300 0.056 0.000 0.884 43 R HN -0.667 7.609 8.270 0.011 0.000 0.447 44 R N 0.089 120.643 120.500 0.090 0.000 2.070 44 R HA -0.317 4.038 4.340 0.026 0.000 0.232 44 R C 1.997 178.320 176.300 0.037 0.000 1.138 44 R CA 3.414 59.537 56.100 0.038 0.000 0.936 44 R CB -0.164 30.131 30.300 -0.009 0.000 0.839 44 R HN 0.215 8.437 8.270 0.051 0.078 0.429 45 A N -2.655 120.196 122.820 0.052 0.000 2.019 45 A HA -0.257 4.070 4.320 0.011 0.000 0.219 45 A C 2.019 179.640 177.584 0.062 0.000 1.164 45 A CA 2.767 54.829 52.037 0.042 0.000 0.644 45 A CB -1.010 18.015 19.000 0.043 0.000 0.805 45 A HN -0.181 8.000 8.150 0.052 0.000 0.449 46 F N -0.229 119.703 119.950 -0.030 0.000 2.113 46 F HA -0.288 4.225 4.527 -0.025 0.000 0.297 46 F C 0.896 176.674 175.800 -0.036 0.000 1.103 46 F CA 2.850 60.831 58.000 -0.031 0.000 1.248 46 F CB 0.425 39.404 39.000 -0.035 0.000 0.999 46 F HN -0.762 7.565 8.300 0.256 0.126 0.475 47 L N -4.563 116.355 121.223 -0.507 0.000 2.341 47 L HA 0.020 3.748 4.340 -1.019 0.000 0.214 47 L C 1.733 178.421 176.870 -0.303 0.000 1.115 47 L CA 2.593 57.070 54.840 -0.605 0.000 0.820 47 L CB -1.004 40.870 42.059 -0.308 0.000 0.944 47 L HN 0.015 8.217 8.230 -0.048 0.000 0.452 48 T N 4.024 118.479 114.554 -0.165 0.000 2.612 48 T HA -0.376 3.933 4.350 -0.069 0.000 0.259 48 T C 1.838 176.492 174.700 -0.077 0.000 1.065 48 T CA 5.954 68.003 62.100 -0.085 0.000 1.167 48 T CB -0.319 68.525 68.868 -0.040 0.000 0.863 48 T HN 0.243 8.278 8.240 -0.128 0.128 0.407 49 G N 0.005 108.761 108.800 -0.073 0.000 2.475 49 G HA2 -0.272 3.672 3.960 -0.026 0.000 0.220 49 G HA3 -0.272 3.663 3.960 -0.041 0.000 0.220 49 G C 1.196 176.053 174.900 -0.072 0.000 1.125 49 G CA 1.950 47.019 45.100 -0.052 0.000 0.755 49 G HN -0.431 7.819 8.290 -0.067 0.000 0.565 50 L N 0.666 121.798 121.223 -0.151 0.000 2.034 50 L HA -0.252 4.028 4.340 -0.101 0.000 0.203 50 L C 1.811 178.641 176.870 -0.067 0.000 1.074 50 L CA 2.107 56.854 54.840 -0.154 0.000 0.748 50 L CB -0.206 41.660 42.059 -0.323 0.000 0.905 50 L HN -0.850 7.222 8.230 -0.220 0.027 0.439 51 A N -1.432 121.342 122.820 -0.078 0.000 1.986 51 A HA -0.443 4.031 4.320 0.258 0.000 0.220 51 A C 1.927 179.623 177.584 0.186 0.000 1.171 51 A CA 3.079 55.180 52.037 0.107 0.000 0.640 51 A CB -0.728 18.263 19.000 -0.016 0.000 0.811 51 A HN 0.229 8.158 8.150 -0.183 0.111 0.451 52 R N -5.115 115.428 120.500 0.072 0.000 2.115 52 R HA -0.121 4.277 4.340 0.097 0.000 0.226 52 R C 2.141 178.465 176.300 0.040 0.000 1.100 52 R CA 2.565 58.703 56.100 0.064 0.000 0.980 52 R CB 0.072 30.392 30.300 0.033 0.000 0.875 52 R HN -0.134 8.117 8.270 0.017 0.029 0.445 53 S N -3.063 112.648 115.700 0.018 0.000 2.528 53 S HA -0.054 4.414 4.470 -0.003 0.000 0.219 53 S C 0.667 175.258 174.600 -0.016 0.000 0.985 53 S CA 1.919 60.117 58.200 -0.003 0.000 0.914 53 S CB -0.090 63.102 63.200 -0.013 0.000 0.776 53 S HN -0.294 7.908 8.310 0.010 0.114 0.526 54 K N -0.143 120.263 120.400 0.010 0.000 2.078 54 K HA 0.061 4.352 4.320 -0.048 0.000 0.203 54 K C 0.832 177.305 176.600 -0.211 0.000 1.043 54 K CA 0.023 56.295 56.287 -0.025 0.000 0.960 54 K CB 0.964 33.562 32.500 0.163 0.000 0.761 54 K HN -0.091 8.028 8.250 0.058 0.166 0.448 55 G N -1.775 106.871 108.800 -0.257 0.000 2.419 55 G HA2 -0.133 3.736 3.960 -0.152 0.000 0.228 55 G HA3 -0.133 3.459 3.960 -0.614 0.000 0.228 55 G C -1.326 173.223 174.900 -0.586 0.000 1.177 55 G CA -0.166 44.680 45.100 -0.423 0.000 0.876 55 G HN -0.297 7.975 8.290 -0.030 0.000 0.493 56 F N -1.069 118.951 119.950 0.117 0.000 2.556 56 F HA 0.196 4.889 4.527 0.276 0.000 0.314 56 F C -1.812 174.072 175.800 0.141 0.000 1.106 56 F CA -1.175 56.920 58.000 0.159 0.000 0.911 56 F CB 4.212 43.245 39.000 0.055 0.000 1.190 56 F HN -0.110 8.273 8.300 0.139 0.000 0.448 57 R N 2.421 123.118 120.500 0.329 0.000 2.267 57 R HA 0.223 4.735 4.340 0.158 -0.077 0.319 57 R C -1.407 175.012 176.300 0.199 0.000 1.067 57 R CA -0.570 55.649 56.100 0.200 0.000 0.936 57 R CB 1.374 31.750 30.300 0.127 0.000 1.006 57 R HN -0.161 8.340 8.270 0.385 0.000 0.452 58 V N 7.505 127.506 119.914 0.146 0.000 2.338 58 V HA -0.037 4.164 4.120 0.136 0.000 0.255 58 V C -0.929 175.241 176.094 0.125 0.000 1.082 58 V CA -0.387 61.986 62.300 0.121 0.000 0.951 58 V CB -0.150 31.718 31.823 0.075 0.000 1.102 58 V HN 0.412 8.677 8.190 0.125 0.000 0.489 59 L N 8.799 130.125 121.223 0.171 0.000 2.361 59 L HA 0.027 4.469 4.340 0.171 0.000 0.278 59 L C -1.435 175.610 176.870 0.292 0.000 1.113 59 L CA -0.321 54.651 54.840 0.220 0.000 0.849 59 L CB -0.080 42.136 42.059 0.261 0.000 1.155 59 L HN -0.103 8.224 8.230 0.190 0.017 0.452 60 D N 4.189 124.740 120.400 0.253 0.000 2.497 60 D HA 0.127 4.932 4.640 0.275 0.000 0.243 60 D C -0.765 175.738 176.300 0.338 0.000 1.039 60 D CA -1.469 52.693 54.000 0.269 0.000 1.052 60 D CB 2.622 43.494 40.800 0.119 0.000 1.344 60 D HN -0.273 8.211 8.370 0.189 0.000 0.553 61 A N -1.527 121.502 122.820 0.350 0.000 5.100 61 A HA -0.244 4.211 4.320 0.225 0.000 0.533 61 A C -0.251 177.445 177.584 0.188 0.000 1.142 61 A CA 0.814 52.995 52.037 0.241 0.000 0.463 61 A CB -0.213 18.864 19.000 0.129 0.000 3.021 61 A HN 0.377 8.715 8.150 0.315 0.000 0.487 62 C N 0.138 119.485 119.300 0.079 0.000 2.612 62 C HA 0.124 4.498 4.460 -0.143 0.000 0.403 62 C C -0.709 174.232 174.990 -0.081 0.000 1.056 62 C CA -0.772 58.219 59.018 -0.045 0.000 1.256 62 C CB -2.388 25.342 27.740 -0.016 0.000 1.741 62 C HN 0.222 8.507 8.230 0.093 0.000 0.542 63 S N 2.780 118.397 115.700 -0.137 0.000 2.561 63 S HA 0.255 4.681 4.470 -0.074 0.000 0.303 63 S C -0.010 174.504 174.600 -0.144 0.000 1.110 63 S CA -0.858 57.285 58.200 -0.095 0.000 1.034 63 S CB 2.230 65.416 63.200 -0.024 0.000 1.010 63 S HN -0.147 7.997 8.310 -0.236 0.025 0.482 64 S N 7.756 123.387 115.700 -0.115 0.000 2.561 64 S HA -0.083 4.292 4.470 -0.158 0.000 0.225 64 S C 0.490 175.042 174.600 -0.079 0.000 0.977 64 S CA 1.866 59.995 58.200 -0.117 0.000 0.926 64 S CB 0.123 63.262 63.200 -0.102 0.000 0.769 64 S HN 0.652 8.907 8.310 -0.091 0.000 0.533 65 E N 0.446 120.616 120.200 -0.051 0.000 2.401 65 E HA -0.290 4.043 4.350 -0.029 0.000 0.199 65 E C -0.325 176.272 176.600 -0.005 0.000 1.023 65 E CA 0.630 57.016 56.400 -0.023 0.000 0.859 65 E CB 0.157 29.854 29.700 -0.006 0.000 0.780 65 E HN -0.734 7.525 8.360 -0.051 0.070 0.523 66 A N -3.562 119.254 122.820 -0.007 0.000 2.483 66 A HA -0.189 4.186 4.320 0.092 0.000 0.238 66 A C -0.944 176.640 177.584 -0.001 0.000 1.070 66 A CA 0.865 52.926 52.037 0.041 0.000 0.770 66 A CB 0.378 19.416 19.000 0.064 0.000 1.008 66 A HN -0.814 7.245 8.150 -0.043 0.065 0.497 67 T N -0.229 114.332 114.554 0.013 0.000 3.144 67 T HA 0.173 4.434 4.350 -0.147 0.000 0.290 67 T C -0.640 173.838 174.700 -0.370 0.000 0.966 67 T CA -0.492 61.529 62.100 -0.131 0.000 0.907 67 T CB 0.773 69.583 68.868 -0.096 0.000 1.152 67 T HN 0.069 8.260 8.240 0.096 0.107 0.532 68 H N 0.638 119.666 119.070 -0.070 0.000 3.275 68 H HA 0.265 4.778 4.556 -0.295 -0.134 0.326 68 H C -2.289 173.018 175.328 -0.035 0.000 1.096 68 H CA -0.372 55.550 56.048 -0.210 0.000 1.579 68 H CB 2.575 32.062 29.762 -0.458 0.000 1.834 68 H HN -0.542 7.788 8.280 0.083 0.000 0.510 69 V N 7.090 127.061 119.914 0.094 0.000 2.320 69 V HA 0.286 4.786 4.120 0.308 -0.195 0.265 69 V C -1.209 174.982 176.094 0.162 0.000 1.048 69 V CA -1.077 61.356 62.300 0.222 0.000 0.865 69 V CB -0.294 31.714 31.823 0.308 0.000 1.043 69 V HN 0.393 8.581 8.190 -0.004 0.000 0.474 70 V N 3.265 123.267 119.914 0.147 0.000 2.435 70 V HA 0.591 4.947 4.120 0.105 -0.173 0.290 70 V C -1.299 174.815 176.094 0.033 0.000 1.030 70 V CA -2.236 60.129 62.300 0.108 0.000 0.881 70 V CB 1.879 33.799 31.823 0.163 0.000 0.983 70 V HN -0.233 8.056 8.190 0.166 0.000 0.445 71 M N 0.147 119.751 119.600 0.005 0.000 2.550 71 M HA 0.454 4.877 4.480 -0.094 0.000 0.292 71 M C -1.994 174.283 176.300 -0.039 0.000 1.221 71 M CA -1.136 54.124 55.300 -0.066 0.000 0.873 71 M CB 4.007 36.522 32.600 -0.143 0.000 1.727 71 M HN -0.287 8.024 8.290 0.035 0.000 0.459 72 E N 0.721 120.886 120.200 -0.057 0.000 2.266 72 E HA 0.171 4.510 4.350 -0.019 0.000 0.277 72 E C -0.108 176.469 176.600 -0.038 0.000 1.018 72 E CA -1.081 55.297 56.400 -0.037 0.000 0.840 72 E CB 1.687 31.364 29.700 -0.037 0.000 1.082 72 E HN -0.263 8.044 8.360 -0.087 0.000 0.395 73 E N 1.665 121.852 120.200 -0.022 0.000 2.210 73 E HA -0.334 4.011 4.350 -0.008 0.000 0.201 73 E C -1.229 175.362 176.600 -0.016 0.000 1.339 73 E CA 1.156 57.546 56.400 -0.017 0.000 0.699 73 E CB -1.454 28.233 29.700 -0.023 0.000 1.126 73 E HN 0.479 8.830 8.360 -0.015 0.000 0.355 74 T N 0.078 114.629 114.554 -0.005 0.000 2.921 74 T HA 0.245 4.595 4.350 0.000 0.000 0.297 74 T C -1.414 173.301 174.700 0.025 0.000 1.013 74 T CA -0.729 61.373 62.100 0.004 0.000 0.990 74 T CB 2.205 71.069 68.868 -0.007 0.000 1.023 74 T HN -0.060 8.181 8.240 0.002 0.000 0.447 75 S N 4.522 120.239 115.700 0.029 0.000 2.646 75 S HA 0.128 4.620 4.470 0.036 0.000 0.273 75 S C 0.468 175.096 174.600 0.047 0.000 1.168 75 S CA -0.247 57.974 58.200 0.036 0.000 1.013 75 S CB 1.488 64.706 63.200 0.030 0.000 1.098 75 S HN 0.089 8.414 8.310 0.025 0.000 0.544 76 A N 1.357 124.204 122.820 0.045 0.000 1.824 76 A HA -0.160 4.276 4.320 0.055 -0.083 0.215 76 A C 1.635 179.251 177.584 0.053 0.000 1.209 76 A CA 3.108 55.174 52.037 0.048 0.000 0.614 76 A CB -0.880 18.143 19.000 0.039 0.000 0.852 76 A HN 0.445 8.619 8.150 0.039 0.000 0.447 77 E N -2.298 117.929 120.200 0.045 0.000 2.267 77 E HA -0.262 4.115 4.350 0.046 0.000 0.197 77 E C 1.932 178.570 176.600 0.064 0.000 0.998 77 E CA 2.795 59.223 56.400 0.047 0.000 0.830 77 E CB -1.497 28.225 29.700 0.036 0.000 0.751 77 E HN 0.517 8.900 8.360 0.038 0.000 0.491 78 E N -1.096 119.142 120.200 0.063 0.000 2.077 78 E HA -0.219 4.175 4.350 0.072 0.000 0.193 78 E C 1.947 178.619 176.600 0.120 0.000 0.989 78 E CA 2.771 59.215 56.400 0.074 0.000 0.800 78 E CB -0.788 28.941 29.700 0.048 0.000 0.746 78 E HN 0.494 8.764 8.360 0.053 0.123 0.452 79 A N -1.071 121.825 122.820 0.126 0.000 1.975 79 A HA -0.066 4.413 4.320 0.265 0.000 0.215 79 A C 1.942 179.662 177.584 0.225 0.000 1.170 79 A CA 2.366 54.527 52.037 0.207 0.000 0.656 79 A CB -0.212 18.887 19.000 0.163 0.000 0.821 79 A HN -0.504 7.612 8.150 0.096 0.092 0.449 80 V N -0.027 119.964 119.914 0.128 0.000 2.343 80 V HA -0.542 3.615 4.120 0.062 0.000 0.247 80 V C 1.766 177.902 176.094 0.069 0.000 1.051 80 V CA 4.809 67.155 62.300 0.077 0.000 1.036 80 V CB -0.558 31.293 31.823 0.047 0.000 0.654 80 V HN 0.010 8.186 8.190 0.105 0.077 0.451 81 S N -0.811 114.947 115.700 0.096 0.000 2.382 81 S HA -0.292 4.205 4.470 0.045 0.000 0.228 81 S C 1.994 176.669 174.600 0.124 0.000 1.027 81 S CA 3.240 61.493 58.200 0.088 0.000 0.991 81 S CB -0.264 62.994 63.200 0.096 0.000 0.823 81 S HN -0.124 8.248 8.310 0.103 0.000 0.469 82 W N 1.711 123.020 121.300 0.015 0.000 2.388 82 W HA -0.297 4.377 4.660 0.023 0.000 0.294 82 W C 1.056 177.584 176.519 0.014 0.000 1.212 82 W CA 2.585 59.944 57.345 0.022 0.000 1.271 82 W CB -0.130 29.351 29.460 0.036 0.000 1.126 82 W HN -0.749 7.527 8.180 0.327 0.100 0.535 83 Q N 0.234 119.895 119.800 -0.232 0.000 2.084 83 Q HA -0.445 3.536 4.340 -0.598 0.000 0.202 83 Q C 2.134 177.943 176.000 -0.318 0.000 0.978 83 Q CA 3.738 59.328 55.803 -0.355 0.000 0.844 83 Q CB -0.206 28.456 28.738 -0.127 0.000 0.898 83 Q HN -0.056 8.121 8.270 0.040 0.117 0.426 84 E N -1.214 118.876 120.200 -0.183 0.000 2.110 84 E HA -0.325 3.944 4.350 -0.135 0.000 0.193 84 E C 2.571 179.063 176.600 -0.180 0.000 0.988 84 E CA 2.811 59.127 56.400 -0.141 0.000 0.804 84 E CB -0.481 29.178 29.700 -0.068 0.000 0.745 84 E HN -0.370 7.834 8.360 -0.112 0.089 0.458 85 R N -0.646 119.726 120.500 -0.213 0.000 2.092 85 R HA -0.241 4.027 4.340 -0.120 0.000 0.231 85 R C 2.539 178.627 176.300 -0.354 0.000 1.119 85 R CA 2.205 58.180 56.100 -0.207 0.000 0.970 85 R CB -0.227 30.018 30.300 -0.091 0.000 0.864 85 R HN -0.397 7.658 8.270 -0.191 0.100 0.440 86 R N -0.683 119.443 120.500 -0.623 0.000 2.066 86 R HA -0.251 3.735 4.340 -0.591 0.000 0.232 86 R C 2.741 178.829 176.300 -0.354 0.000 1.131 86 R CA 3.264 58.987 56.100 -0.628 0.000 0.955 86 R CB -0.053 29.731 30.300 -0.861 0.000 0.851 86 R HN -0.148 7.569 8.270 -0.736 0.111 0.432 87 M N -3.406 116.019 119.600 -0.291 0.000 2.279 87 M HA -0.227 4.142 4.480 -0.185 0.000 0.264 87 M C 1.537 177.749 176.300 -0.148 0.000 1.062 87 M CA 2.038 57.223 55.300 -0.192 0.000 1.099 87 M CB -0.482 32.024 32.600 -0.157 0.000 1.394 87 M HN -0.076 8.019 8.290 -0.326 0.000 0.426 88 A N -3.744 118.987 122.820 -0.147 0.000 2.015 88 A HA -0.151 4.118 4.320 -0.084 0.000 0.219 88 A C 0.869 178.398 177.584 -0.093 0.000 1.163 88 A CA 1.648 53.624 52.037 -0.102 0.000 0.646 88 A CB -0.076 18.872 19.000 -0.087 0.000 0.806 88 A HN -0.369 7.557 8.150 -0.180 0.116 0.448 89 A N -2.642 120.107 122.820 -0.118 0.000 2.132 89 A HA 0.093 4.372 4.320 -0.067 0.000 0.213 89 A C 0.234 177.762 177.584 -0.094 0.000 1.154 89 A CA 0.389 52.370 52.037 -0.095 0.000 0.753 89 A CB 0.601 19.540 19.000 -0.102 0.000 0.826 89 A HN -0.621 7.287 8.150 -0.160 0.145 0.469 90 A N 0.313 123.064 122.820 -0.114 0.000 2.295 90 A HA 0.322 4.589 4.320 -0.089 0.000 0.318 90 A C -2.858 174.678 177.584 -0.079 0.000 1.134 90 A CA -2.063 49.913 52.037 -0.101 0.000 0.827 90 A CB 0.044 18.969 19.000 -0.125 0.000 1.136 90 A HN -0.755 7.149 8.150 -0.135 0.165 0.493 91 P HA 0.135 4.526 4.420 -0.047 0.000 0.264 91 P C -2.299 174.968 177.300 -0.054 0.000 1.193 91 P CA -0.932 62.137 63.100 -0.052 0.000 0.763 91 P CB -0.134 31.539 31.700 -0.044 0.000 0.810 92 P HA -0.231 4.156 4.420 -0.054 0.000 0.259 92 P C -0.246 177.028 177.300 -0.043 0.000 1.211 92 P CA 1.161 64.233 63.100 -0.047 0.000 0.810 92 P CB -0.807 30.869 31.700 -0.040 0.000 0.815 93 G N 3.786 112.558 108.800 -0.047 0.000 2.935 93 G HA2 -0.170 3.766 3.960 -0.040 0.000 0.213 93 G HA3 -0.170 3.767 3.960 -0.038 0.000 0.213 93 G C -0.483 174.389 174.900 -0.047 0.000 0.984 93 G CA -0.152 44.923 45.100 -0.042 0.000 0.790 93 G HN 0.215 8.472 8.290 -0.054 0.000 0.538 94 C N 3.171 122.437 119.300 -0.056 0.000 2.576 94 C HA 0.038 4.466 4.460 -0.054 0.000 0.401 94 C C 0.192 175.142 174.990 -0.067 0.000 1.314 94 C CA 0.481 59.462 59.018 -0.062 0.000 1.855 94 C CB 0.256 27.953 27.740 -0.072 0.000 2.537 94 C HN -0.257 7.938 8.230 -0.059 0.000 0.578 95 T N 5.973 120.490 114.554 -0.061 0.000 2.867 95 T HA 0.066 4.379 4.350 -0.061 0.000 0.297 95 T C -1.661 172.992 174.700 -0.080 0.000 0.989 95 T CA -1.445 60.617 62.100 -0.064 0.000 1.159 95 T CB -0.172 68.663 68.868 -0.056 0.000 0.928 95 T HN 0.044 8.251 8.240 -0.055 0.000 0.538 96 P HA 0.159 4.509 4.420 -0.117 0.000 0.271 96 P C -1.750 175.489 177.300 -0.102 0.000 1.216 96 P CA -1.387 61.653 63.100 -0.102 0.000 0.776 96 P CB -0.572 31.070 31.700 -0.097 0.000 0.881 97 P HA -0.051 4.286 4.420 -0.138 0.000 0.282 97 P C -1.210 176.005 177.300 -0.142 0.000 1.286 97 P CA -1.018 62.007 63.100 -0.125 0.000 0.777 97 P CB 0.763 32.407 31.700 -0.094 0.000 1.184 98 A N -0.870 121.812 122.820 -0.229 0.000 2.457 98 A HA 0.032 4.248 4.320 -0.172 0.000 0.298 98 A C -0.693 176.809 177.584 -0.137 0.000 1.288 98 A CA -0.482 51.411 52.037 -0.239 0.000 0.956 98 A CB -0.116 18.608 19.000 -0.458 0.000 1.135 98 A HN -0.165 7.677 8.150 -0.308 0.123 0.535 99 L N 6.932 128.121 121.223 -0.056 0.000 2.433 99 L HA -0.044 4.334 4.340 0.063 0.000 0.275 99 L C -1.438 175.448 176.870 0.025 0.000 1.128 99 L CA 0.765 55.618 54.840 0.021 0.000 0.875 99 L CB 0.232 42.316 42.059 0.041 0.000 1.171 99 L HN -0.060 8.133 8.230 -0.062 0.000 0.463 100 L N 1.517 122.770 121.223 0.050 0.000 2.816 100 L HA 0.603 5.043 4.340 0.078 -0.053 0.262 100 L C -1.566 175.360 176.870 0.094 0.000 1.106 100 L CA -1.675 53.207 54.840 0.069 0.000 0.973 100 L CB 2.036 44.123 42.059 0.045 0.000 1.570 100 L HN 0.256 8.529 8.230 0.072 0.000 0.379 101 D N -1.763 118.707 120.400 0.117 0.000 2.332 101 D HA 0.297 4.981 4.640 0.074 0.000 0.252 101 D C 1.249 177.607 176.300 0.096 0.000 1.050 101 D CA -1.283 52.773 54.000 0.093 0.000 0.970 101 D CB 2.961 43.816 40.800 0.091 0.000 1.141 101 D HN -0.221 8.240 8.370 0.152 0.000 0.485 102 I N 1.668 122.274 120.570 0.060 0.000 2.916 102 I HA -0.185 4.052 4.170 0.111 0.000 0.267 102 I C 0.319 176.439 176.117 0.005 0.000 1.263 102 I CA 0.024 61.358 61.300 0.058 0.000 1.471 102 I CB 0.110 38.125 38.000 0.026 0.000 1.089 102 I HN -0.211 8.023 8.210 0.041 0.000 0.468 103 S N 2.131 117.796 115.700 -0.057 0.000 2.442 103 S HA -0.216 4.176 4.470 -0.130 0.000 0.236 103 S C 1.778 176.159 174.600 -0.364 0.000 1.007 103 S CA 2.412 60.492 58.200 -0.201 0.000 0.965 103 S CB -0.866 62.194 63.200 -0.235 0.000 0.773 103 S HN -0.018 8.509 8.310 -0.023 -0.231 0.504 104 W N 3.368 124.397 121.300 -0.452 0.000 2.407 104 W HA -0.168 4.223 4.660 -0.449 0.000 0.305 104 W C 1.167 177.529 176.519 -0.262 0.000 1.196 104 W CA 4.027 61.166 57.345 -0.343 0.000 1.311 104 W CB -0.141 29.244 29.460 -0.124 0.000 1.135 104 W HN -0.485 7.667 8.180 0.029 0.046 0.514 105 L N -0.053 120.980 121.223 -0.317 0.000 2.017 105 L HA -0.410 3.036 4.340 -1.490 0.000 0.208 105 L C 1.626 178.146 176.870 -0.583 0.000 1.073 105 L CA 3.183 57.594 54.840 -0.716 0.000 0.745 105 L CB -0.469 41.418 42.059 -0.287 0.000 0.894 105 L HN -0.763 7.542 8.230 0.125 0.000 0.432 106 T N -1.662 112.708 114.554 -0.307 0.000 2.624 106 T HA -0.546 3.707 4.350 -0.162 0.000 0.268 106 T C 2.422 176.989 174.700 -0.223 0.000 1.041 106 T CA 4.637 66.624 62.100 -0.189 0.000 1.159 106 T CB -0.909 67.921 68.868 -0.063 0.000 0.863 106 T HN -0.408 7.704 8.240 -0.214 0.000 0.434 107 E N 1.442 121.493 120.200 -0.247 0.000 2.110 107 E HA -0.283 3.997 4.350 -0.117 0.000 0.193 107 E C 2.564 179.010 176.600 -0.257 0.000 0.988 107 E CA 2.700 58.985 56.400 -0.191 0.000 0.804 107 E CB -0.456 29.169 29.700 -0.125 0.000 0.745 107 E HN -0.689 7.510 8.360 -0.268 0.000 0.458 108 S N 0.158 115.562 115.700 -0.493 0.000 2.399 108 S HA -0.259 4.115 4.470 -0.316 -0.094 0.231 108 S C 1.855 176.291 174.600 -0.273 0.000 1.022 108 S CA 4.191 62.075 58.200 -0.526 0.000 0.983 108 S CB 0.042 62.512 63.200 -1.217 0.000 0.803 108 S HN -0.325 7.498 8.310 -0.643 0.102 0.480 109 L N -0.552 120.471 121.223 -0.334 0.000 2.179 109 L HA -0.196 4.145 4.340 0.001 0.000 0.208 109 L C 1.765 178.592 176.870 -0.071 0.000 1.096 109 L CA 2.199 56.946 54.840 -0.155 0.000 0.779 109 L CB -0.540 41.376 42.059 -0.239 0.000 0.922 109 L HN 0.062 7.903 8.230 -0.429 0.131 0.443 110 G N -2.449 106.299 108.800 -0.087 0.000 2.408 110 G HA2 -0.247 3.694 3.960 -0.031 0.000 0.217 110 G HA3 -0.247 3.686 3.960 -0.044 0.000 0.217 110 G C 0.409 175.290 174.900 -0.032 0.000 1.150 110 G CA 1.647 46.719 45.100 -0.045 0.000 0.776 110 G HN -0.490 7.624 8.290 -0.131 0.098 0.542 111 A N -0.600 122.198 122.820 -0.036 0.000 2.132 111 A HA 0.103 4.411 4.320 -0.021 0.000 0.213 111 A C 0.423 177.996 177.584 -0.017 0.000 1.154 111 A CA 0.143 52.166 52.037 -0.022 0.000 0.753 111 A CB 0.670 19.658 19.000 -0.020 0.000 0.826 111 A HN -0.408 7.707 8.150 -0.058 0.000 0.469 112 G N -1.470 107.335 108.800 0.009 0.000 2.147 112 G HA2 -0.356 3.636 3.960 0.052 0.000 0.244 112 G HA3 -0.356 3.577 3.960 -0.045 0.000 0.244 112 G C -1.394 173.462 174.900 -0.074 0.000 1.005 112 G CA 0.020 45.118 45.100 -0.004 0.000 0.713 112 G HN -0.252 7.905 8.290 0.019 0.145 0.515 113 Q N -3.973 115.845 119.800 0.030 0.000 2.472 113 Q HA 0.406 4.551 4.340 -0.324 0.000 0.281 113 Q C -2.982 173.126 176.000 0.179 0.000 0.997 113 Q CA -3.270 52.500 55.803 -0.056 0.000 0.828 113 Q CB 1.078 29.761 28.738 -0.092 0.000 1.443 113 Q HN -0.678 7.622 8.270 0.106 0.034 0.390 114 P HA -0.004 4.625 4.420 0.348 0.000 0.263 114 P C -0.303 177.135 177.300 0.230 0.000 1.345 114 P CA 0.047 63.366 63.100 0.364 0.000 1.119 114 P CB -0.894 31.081 31.700 0.458 0.000 1.363 115 V N 0.747 120.725 119.914 0.107 0.000 2.843 115 V HA 0.192 4.383 4.120 0.120 0.000 0.305 115 V C -1.258 175.018 176.094 0.303 0.000 1.065 115 V CA -2.662 59.722 62.300 0.140 0.000 1.116 115 V CB -0.529 31.326 31.823 0.053 0.000 0.968 115 V HN -0.540 7.610 8.190 -0.066 0.000 0.487 116 P HA -0.036 4.545 4.420 0.269 0.000 0.264 116 P C -1.221 176.250 177.300 0.284 0.000 1.229 116 P CA 0.007 63.254 63.100 0.244 0.000 0.780 116 P CB -0.348 31.442 31.700 0.150 0.000 0.808 117 V N 4.963 125.086 119.914 0.349 0.000 2.599 117 V HA -0.148 4.269 4.120 0.494 0.000 0.300 117 V C -0.056 176.133 176.094 0.159 0.000 1.034 117 V CA 0.529 63.022 62.300 0.321 0.000 1.115 117 V CB 0.796 32.730 31.823 0.185 0.000 0.934 117 V HN 0.143 8.553 8.190 0.366 0.000 0.485 118 E N 7.140 127.395 120.200 0.093 0.000 2.254 118 E HA 0.174 4.538 4.350 0.023 0.000 0.258 118 E C 0.407 176.996 176.600 -0.017 0.000 1.033 118 E CA -2.009 54.389 56.400 -0.004 0.000 0.893 118 E CB 1.587 31.236 29.700 -0.085 0.000 1.204 118 E HN 0.210 8.640 8.360 0.116 0.000 0.425 119 C N 0.562 119.849 119.300 -0.021 0.000 2.419 119 C HA -0.240 4.223 4.460 0.006 0.000 0.283 119 C C 1.621 176.602 174.990 -0.016 0.000 1.373 119 C CA 2.054 61.067 59.018 -0.009 0.000 1.781 119 C CB -0.869 26.867 27.740 -0.007 0.000 1.886 119 C HN 0.607 8.825 8.230 -0.021 0.000 0.520 120 R N -0.326 120.128 120.500 -0.078 0.000 2.088 120 R HA -0.258 4.063 4.340 -0.031 0.000 0.232 120 R C 1.966 178.274 176.300 0.012 0.000 1.136 120 R CA 2.705 58.750 56.100 -0.091 0.000 0.926 120 R CB -0.296 29.860 30.300 -0.239 0.000 0.837 120 R HN 0.038 8.195 8.270 -0.111 0.046 0.429 121 H N -4.301 114.819 119.070 0.084 0.000 2.457 121 H HA -0.117 4.496 4.556 0.095 0.000 0.294 121 H C 1.496 176.868 175.328 0.072 0.000 1.064 121 H CA 1.390 57.499 56.048 0.102 0.000 1.330 121 H CB -0.295 29.571 29.762 0.174 0.000 1.395 121 H HN -0.344 7.723 8.280 -0.355 0.000 0.541 122 R N 0.321 120.907 120.500 0.144 0.000 4.609 122 R HA 0.040 4.546 4.340 0.077 -0.120 0.235 122 R C 0.376 176.710 176.300 0.058 0.000 1.836 122 R CA -1.430 54.716 56.100 0.077 0.000 1.564 122 R CB -1.613 28.710 30.300 0.037 0.000 1.382 122 R HN -0.556 7.674 8.270 0.107 0.104 0.776 123 L N -2.986 118.282 121.223 0.075 0.000 2.762 123 L HA 0.104 4.470 4.340 0.044 0.000 0.250 123 L C -0.161 176.738 176.870 0.049 0.000 1.160 123 L CA -0.159 54.716 54.840 0.057 0.000 0.951 123 L CB -1.113 40.986 42.059 0.067 0.000 1.148 123 L HN -0.687 7.508 8.230 0.104 0.097 0.424 124 E N 0.000 120.227 120.200 0.045 0.000 2.725 124 E HA 0.000 4.381 4.350 0.051 0.000 0.291 124 E CA 0.000 56.424 56.400 0.040 0.000 0.976 124 E CB 0.000 29.719 29.700 0.032 0.000 0.812 124 E HN 0.000 8.247 8.360 0.044 0.140 0.440