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 1ufn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNDA VDFSPTLPVT CGKAKGTLFQ EKLKQGASKK CIQNEAGDWL DATA SEQUENCE TVKEFLNEGG RATSKDWKGV IRCNGETLRH LEQKGLLFSG PSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N -1.266 114.437 115.700 0.005 0.000 2.368 2 S HA -0.157 4.315 4.470 0.003 0.000 0.226 2 S C 0.262 174.864 174.600 0.004 0.000 1.044 2 S CA 1.249 59.451 58.200 0.004 0.000 1.062 2 S CB 0.417 63.619 63.200 0.003 0.000 0.931 2 S HN -0.118 8.195 8.310 0.005 0.000 0.440 3 S N -0.093 115.610 115.700 0.005 0.000 2.433 3 S HA 0.039 4.511 4.470 0.003 0.000 0.310 3 S C -0.505 174.100 174.600 0.008 0.000 1.097 3 S CA -0.391 57.812 58.200 0.005 0.000 1.103 3 S CB 0.034 63.237 63.200 0.004 0.000 0.992 3 S HN -0.414 7.899 8.310 0.005 0.000 0.469 4 G N 4.098 112.903 108.800 0.009 0.000 3.791 4 G HA2 0.205 4.175 3.960 0.016 0.000 0.176 4 G HA3 0.205 4.173 3.960 0.014 0.000 0.176 4 G C -1.311 173.598 174.900 0.015 0.000 1.298 4 G CA 0.121 45.229 45.100 0.013 0.000 0.928 4 G HN 0.384 8.678 8.290 0.006 0.000 0.546 5 S N 1.417 117.124 115.700 0.012 0.000 2.532 5 S HA 0.233 4.716 4.470 0.020 0.000 0.299 5 S C -0.655 173.948 174.600 0.005 0.000 1.105 5 S CA -0.843 57.365 58.200 0.014 0.000 1.018 5 S CB 0.637 63.846 63.200 0.015 0.000 1.021 5 S HN -0.177 8.138 8.310 0.008 0.000 0.483 6 S N 6.372 122.072 115.700 -0.001 0.000 2.501 6 S HA 0.271 4.735 4.470 -0.011 0.000 0.301 6 S C -0.540 174.047 174.600 -0.021 0.000 1.096 6 S CA -0.015 58.177 58.200 -0.014 0.000 1.063 6 S CB 1.524 64.709 63.200 -0.024 0.000 1.042 6 S HN 0.025 8.338 8.310 0.004 0.000 0.494 7 G N 2.912 111.699 108.800 -0.022 0.000 2.648 7 G HA2 -0.139 3.800 3.960 -0.035 0.000 0.317 7 G HA3 -0.139 3.806 3.960 -0.025 0.000 0.317 7 G C -0.686 174.208 174.900 -0.011 0.000 1.216 7 G CA -0.496 44.590 45.100 -0.024 0.000 1.210 7 G HN 0.061 8.340 8.290 -0.018 0.000 0.583 8 N N 1.631 120.324 118.700 -0.012 0.000 2.000 8 N HA -0.149 4.588 4.740 -0.005 0.000 0.198 8 N C 0.753 176.262 175.510 -0.000 0.000 1.057 8 N CA 1.707 54.754 53.050 -0.006 0.000 0.858 8 N CB 0.137 38.620 38.487 -0.007 0.000 1.057 8 N HN 0.121 8.490 8.380 -0.017 0.000 0.423 9 D N -3.391 117.010 120.400 0.001 0.000 2.440 9 D HA -0.024 4.623 4.640 0.012 0.000 0.216 9 D C -0.561 175.750 176.300 0.018 0.000 1.150 9 D CA 0.202 54.208 54.000 0.010 0.000 0.832 9 D CB 0.020 40.826 40.800 0.011 0.000 0.992 9 D HN 0.004 8.372 8.370 -0.003 0.000 0.502 10 A N 1.186 124.013 122.820 0.012 0.000 2.291 10 A HA 0.074 4.412 4.320 0.031 0.000 0.220 10 A C 1.689 179.313 177.584 0.068 0.000 1.262 10 A CA 0.634 52.685 52.037 0.024 0.000 0.867 10 A CB -0.971 18.013 19.000 -0.026 0.000 0.888 10 A HN -0.015 7.954 8.150 0.001 0.182 0.487 11 V N 0.233 120.176 119.914 0.049 0.000 2.392 11 V HA -0.406 3.742 4.120 0.046 0.000 0.249 11 V C 0.751 176.883 176.094 0.062 0.000 1.059 11 V CA 2.806 65.133 62.300 0.045 0.000 1.051 11 V CB -0.317 31.514 31.823 0.014 0.000 0.658 11 V HN -0.317 7.766 8.190 0.032 0.126 0.455 12 D N -1.241 119.202 120.400 0.072 0.000 2.280 12 D HA -0.346 4.320 4.640 0.043 0.000 0.206 12 D C 0.950 177.301 176.300 0.085 0.000 0.988 12 D CA 2.835 56.877 54.000 0.070 0.000 0.886 12 D CB -0.467 40.381 40.800 0.080 0.000 0.914 12 D HN -0.292 8.101 8.370 0.065 0.016 0.473 13 F N -1.471 118.459 119.950 -0.033 0.000 2.128 13 F HA -0.162 4.342 4.527 -0.038 0.000 0.295 13 F C -0.565 175.200 175.800 -0.058 0.000 1.100 13 F CA 1.947 59.923 58.000 -0.040 0.000 1.260 13 F CB 0.873 39.855 39.000 -0.030 0.000 1.009 13 F HN -0.452 7.820 8.300 0.246 0.176 0.476 14 S N -0.117 115.612 115.700 0.048 0.000 2.572 14 S HA 0.067 4.479 4.470 -0.098 0.000 0.279 14 S C -1.209 173.298 174.600 -0.155 0.000 1.341 14 S CA -2.380 55.781 58.200 -0.066 0.000 1.043 14 S CB -0.009 63.174 63.200 -0.027 0.000 0.887 14 S HN -0.545 7.773 8.310 0.148 0.081 0.516 15 P HA 0.058 4.486 4.420 -0.238 -0.151 0.239 15 P C -1.104 176.041 177.300 -0.259 0.000 1.184 15 P CA 0.606 63.581 63.100 -0.209 0.000 0.760 15 P CB 0.351 31.963 31.700 -0.147 0.000 0.884 16 T N -5.231 109.126 114.554 -0.328 0.000 2.856 16 T HA 0.876 5.110 4.350 -0.603 -0.245 0.283 16 T C -1.885 172.657 174.700 -0.262 0.000 1.008 16 T CA -2.631 59.161 62.100 -0.513 0.000 0.997 16 T CB 2.675 71.052 68.868 -0.818 0.000 0.992 16 T HN -0.652 7.327 8.240 -0.248 0.112 0.454 17 L N 0.204 121.307 121.223 -0.199 0.000 2.408 17 L HA 0.575 4.871 4.340 -0.073 0.000 0.268 17 L C -2.450 174.381 176.870 -0.065 0.000 0.986 17 L CA -3.489 51.304 54.840 -0.079 0.000 0.820 17 L CB 3.469 45.530 42.059 0.003 0.000 1.303 17 L HN 0.620 8.707 8.230 -0.239 0.000 0.411 18 P HA 0.099 4.498 4.420 -0.036 0.000 0.270 18 P C -1.161 176.147 177.300 0.013 0.000 1.242 18 P CA -0.398 62.691 63.100 -0.018 0.000 0.768 18 P CB -0.789 30.909 31.700 -0.004 0.000 0.820 19 V N -1.446 118.470 119.914 0.004 0.000 2.769 19 V HA 0.821 5.148 4.120 0.095 -0.150 0.312 19 V C -1.178 175.026 176.094 0.183 0.000 1.061 19 V CA -3.076 59.258 62.300 0.057 0.000 0.931 19 V CB 3.911 35.706 31.823 -0.047 0.000 1.010 19 V HN -0.195 7.975 8.190 -0.033 0.000 0.433 20 T N 0.084 114.820 114.554 0.303 0.000 2.971 20 T HA 0.571 5.346 4.350 0.518 -0.114 0.304 20 T C -1.772 173.110 174.700 0.303 0.000 1.038 20 T CA -1.569 60.742 62.100 0.352 0.000 1.007 20 T CB 2.208 71.176 68.868 0.167 0.000 1.055 20 T HN 0.486 8.880 8.240 0.256 0.000 0.451 21 C N 6.421 125.784 119.300 0.105 0.000 2.407 21 C HA 0.395 4.865 4.460 0.017 0.000 0.328 21 C C 0.613 175.497 174.990 -0.177 0.000 1.137 21 C CA -1.385 57.557 59.018 -0.126 0.000 1.390 21 C CB 1.249 28.701 27.740 -0.479 0.000 1.989 21 C HN 0.128 8.400 8.230 0.070 0.000 0.432 22 G N 7.576 116.332 108.800 -0.073 0.000 2.686 22 G HA2 -0.458 3.479 3.960 -0.037 0.000 0.329 22 G HA3 -0.458 3.451 3.960 -0.084 0.000 0.329 22 G C -0.391 174.475 174.900 -0.056 0.000 1.187 22 G CA 2.032 47.093 45.100 -0.064 0.000 0.965 22 G HN 0.357 8.629 8.290 -0.029 0.000 0.549 23 K N 3.539 123.894 120.400 -0.075 0.000 2.440 23 K HA 0.173 4.476 4.320 -0.029 0.000 0.206 23 K C -0.996 175.570 176.600 -0.058 0.000 1.025 23 K CA -0.614 55.643 56.287 -0.050 0.000 1.135 23 K CB 0.546 33.022 32.500 -0.041 0.000 0.856 23 K HN 0.393 8.584 8.250 -0.098 0.000 0.502 24 A N 1.192 123.946 122.820 -0.110 0.000 2.356 24 A HA 0.296 4.600 4.320 -0.026 0.000 0.323 24 A C -2.177 175.453 177.584 0.077 0.000 1.119 24 A CA -0.780 51.197 52.037 -0.100 0.000 0.790 24 A CB 2.454 21.237 19.000 -0.362 0.000 1.273 24 A HN 0.143 8.002 8.150 -0.150 0.201 0.452 25 K N 0.469 121.015 120.400 0.243 0.000 2.501 25 K HA 0.557 5.252 4.320 0.424 -0.121 0.252 25 K C -0.870 175.905 176.600 0.292 0.000 0.934 25 K CA -0.938 55.534 56.287 0.308 0.000 0.797 25 K CB 4.080 36.664 32.500 0.140 0.000 1.270 25 K HN 0.178 8.547 8.250 0.199 0.000 0.431 26 G N 1.458 110.345 108.800 0.146 0.000 2.772 26 G HA2 0.577 4.585 3.960 -0.029 0.000 0.284 26 G HA3 0.577 4.390 3.960 -0.223 0.013 0.284 26 G C -2.538 172.283 174.900 -0.131 0.000 1.217 26 G CA 0.142 45.195 45.100 -0.078 0.000 0.831 26 G HN 0.594 8.980 8.290 0.161 0.000 0.523 27 T N 0.729 115.193 114.554 -0.150 0.000 3.172 27 T HA 0.524 4.975 4.350 -0.096 -0.159 0.320 27 T C -1.707 173.041 174.700 0.081 0.000 1.085 27 T CA 0.124 62.189 62.100 -0.058 0.000 1.052 27 T CB 3.353 72.201 68.868 -0.033 0.000 1.107 27 T HN -0.301 7.826 8.240 -0.197 -0.005 0.458 28 L N 6.399 127.641 121.223 0.031 0.000 2.305 28 L HA 0.360 5.006 4.340 0.275 -0.141 0.281 28 L C -2.452 174.542 176.870 0.208 0.000 1.085 28 L CA -0.905 54.046 54.840 0.185 0.000 0.813 28 L CB 2.134 44.274 42.059 0.135 0.000 1.157 28 L HN 0.657 8.863 8.230 -0.041 0.000 0.436 29 F N 6.517 126.562 119.950 0.158 0.000 2.325 29 F HA 0.658 5.451 4.527 0.109 -0.201 0.369 29 F C 0.781 176.664 175.800 0.138 0.000 1.095 29 F CA -2.320 55.777 58.000 0.162 0.000 1.082 29 F CB -0.378 38.794 39.000 0.285 0.000 1.289 29 F HN -0.221 8.495 8.300 0.693 0.000 0.462 30 Q N 4.631 124.536 119.800 0.176 0.000 2.197 30 Q HA -0.527 4.144 4.340 0.551 0.000 0.211 30 Q C 1.900 177.962 176.000 0.103 0.000 0.993 30 Q CA 4.044 59.903 55.803 0.093 0.000 0.883 30 Q CB -0.699 27.654 28.738 -0.642 0.000 0.916 30 Q HN 0.434 8.736 8.270 0.054 0.000 0.418 31 E N -1.766 118.473 120.200 0.066 0.000 2.077 31 E HA -0.296 4.056 4.350 0.003 0.000 0.193 31 E C 2.278 178.926 176.600 0.080 0.000 0.989 31 E CA 2.460 58.893 56.400 0.055 0.000 0.800 31 E CB -0.782 28.954 29.700 0.059 0.000 0.746 31 E HN 0.171 8.561 8.360 0.078 0.017 0.452 32 K N -1.973 118.500 120.400 0.121 0.000 2.459 32 K HA -0.075 4.212 4.320 -0.056 0.000 0.193 32 K C 2.113 178.753 176.600 0.067 0.000 1.030 32 K CA 1.488 57.786 56.287 0.018 0.000 1.026 32 K CB 0.041 32.484 32.500 -0.095 0.000 0.809 32 K HN -0.281 8.015 8.250 0.236 0.096 0.504 33 L N 0.058 121.387 121.223 0.177 0.000 2.298 33 L HA 0.006 4.389 4.340 0.072 0.000 0.209 33 L C 1.170 178.140 176.870 0.168 0.000 1.084 33 L CA 1.399 56.344 54.840 0.175 0.000 0.816 33 L CB 0.193 42.435 42.059 0.304 0.000 0.967 33 L HN -0.033 8.144 8.230 0.238 0.196 0.460 34 K N -1.702 118.849 120.400 0.252 0.000 2.089 34 K HA -0.443 4.040 4.320 0.272 0.000 0.210 34 K C 2.421 179.074 176.600 0.089 0.000 1.048 34 K CA 2.962 59.375 56.287 0.211 0.000 0.926 34 K CB -0.374 32.236 32.500 0.183 0.000 0.714 34 K HN -0.079 8.341 8.250 0.282 0.000 0.448 35 Q N -2.662 117.166 119.800 0.047 0.000 2.045 35 Q HA -0.233 4.112 4.340 0.009 0.000 0.206 35 Q C 0.674 176.672 176.000 -0.003 0.000 0.991 35 Q CA 1.761 57.568 55.803 0.007 0.000 0.851 35 Q CB 0.669 29.393 28.738 -0.023 0.000 0.911 35 Q HN 0.051 8.346 8.270 0.051 0.006 0.418 36 G N -4.346 104.446 108.800 -0.013 0.000 2.355 36 G HA2 -0.005 3.942 3.960 -0.022 0.000 0.296 36 G HA3 -0.005 3.934 3.960 -0.037 0.000 0.296 36 G C -1.754 173.097 174.900 -0.081 0.000 1.507 36 G CA -0.139 44.940 45.100 -0.035 0.000 0.823 36 G HN -0.874 7.412 8.290 -0.008 0.000 0.569 37 A N -0.649 122.100 122.820 -0.118 0.000 2.252 37 A HA -0.058 4.062 4.320 -0.334 0.000 0.207 37 A C -0.527 176.914 177.584 -0.238 0.000 1.194 37 A CA 1.206 53.085 52.037 -0.264 0.000 0.809 37 A CB -0.349 18.465 19.000 -0.310 0.000 0.814 37 A HN 0.412 8.517 8.150 -0.075 0.000 0.482 38 S N -4.521 111.099 115.700 -0.134 0.000 2.514 38 S HA -0.022 4.381 4.470 -0.111 0.000 0.223 38 S C -0.309 174.243 174.600 -0.081 0.000 1.046 38 S CA -0.927 57.214 58.200 -0.099 0.000 0.914 38 S CB 0.164 63.327 63.200 -0.063 0.000 0.807 38 S HN -0.151 7.978 8.310 -0.104 0.119 0.497 39 K N 1.630 121.981 120.400 -0.082 0.000 2.350 39 K HA -0.104 4.172 4.320 -0.073 0.000 0.279 39 K C 0.135 176.695 176.600 -0.066 0.000 1.027 39 K CA -0.925 55.315 56.287 -0.078 0.000 0.969 39 K CB 0.255 32.704 32.500 -0.085 0.000 0.954 39 K HN -0.924 7.275 8.250 -0.085 0.000 0.474 40 K N 3.910 124.278 120.400 -0.055 0.000 2.319 40 K HA -0.183 4.296 4.320 0.056 -0.126 0.277 40 K C -0.332 176.310 176.600 0.070 0.000 1.111 40 K CA 0.680 56.983 56.287 0.027 0.000 1.093 40 K CB -2.209 30.326 32.500 0.058 0.000 0.910 40 K HN 0.528 8.734 8.250 -0.073 0.000 0.452 41 C N -2.325 117.070 119.300 0.158 0.000 3.123 41 C HA 0.203 4.839 4.460 0.293 0.000 0.399 41 C C 0.134 175.371 174.990 0.411 0.000 1.320 41 C CA -1.995 57.199 59.018 0.293 0.000 1.949 41 C CB 2.597 30.436 27.740 0.165 0.000 2.692 41 C HN -0.179 8.105 8.230 0.090 0.000 0.623 42 I N 2.701 123.367 120.570 0.160 0.000 2.308 42 I HA -0.073 4.308 4.170 -0.037 -0.233 0.293 42 I C -1.571 174.458 176.117 -0.145 0.000 1.078 42 I CA 0.061 61.319 61.300 -0.071 0.000 1.292 42 I CB -0.345 37.443 38.000 -0.355 0.000 1.423 42 I HN -0.314 7.963 8.210 0.111 0.000 0.493 43 Q N 9.013 128.607 119.800 -0.344 0.000 2.331 43 Q HA 0.176 4.154 4.340 -0.603 0.000 0.257 43 Q C -1.237 174.581 176.000 -0.303 0.000 0.957 43 Q CA -1.374 54.053 55.803 -0.627 0.000 0.923 43 Q CB 2.028 29.971 28.738 -1.326 0.000 1.212 43 Q HN 0.277 8.331 8.270 -0.194 0.100 0.443 44 N N 5.287 123.882 118.700 -0.176 0.000 2.327 44 N HA 0.086 5.021 4.740 0.017 -0.185 0.257 44 N C 1.968 177.437 175.510 -0.068 0.000 1.281 44 N CA -0.963 52.066 53.050 -0.033 0.000 0.942 44 N CB 1.290 39.814 38.487 0.062 0.000 1.199 44 N HN -0.388 7.885 8.380 -0.178 0.000 0.532 45 E N -0.795 119.397 120.200 -0.012 0.000 2.160 45 E HA -0.289 4.043 4.350 -0.030 0.000 0.195 45 E C 0.664 177.243 176.600 -0.035 0.000 0.991 45 E CA 2.832 59.220 56.400 -0.020 0.000 0.810 45 E CB -0.610 29.092 29.700 0.004 0.000 0.742 45 E HN 0.251 8.629 8.360 0.029 0.000 0.466 46 A N -2.982 119.819 122.820 -0.031 0.000 2.235 46 A HA -0.043 4.265 4.320 -0.020 0.000 0.208 46 A C 0.597 178.146 177.584 -0.059 0.000 1.172 46 A CA -0.102 51.917 52.037 -0.030 0.000 0.786 46 A CB 0.068 19.062 19.000 -0.010 0.000 0.804 46 A HN -0.091 8.414 8.150 -0.018 -0.366 0.479 47 G N -2.463 106.263 108.800 -0.122 0.000 2.284 47 G HA2 -0.408 3.394 3.960 -0.310 0.000 0.261 47 G HA3 -0.408 3.472 3.960 -0.132 0.000 0.261 47 G C -1.378 173.360 174.900 -0.271 0.000 0.997 47 G CA -0.073 44.900 45.100 -0.212 0.000 0.621 47 G HN 0.203 8.195 8.290 -0.122 0.225 0.534 48 D N 2.552 122.880 120.400 -0.120 0.000 2.363 48 D HA -0.100 4.576 4.640 0.061 0.000 0.263 48 D C 0.039 176.313 176.300 -0.044 0.000 1.258 48 D CA 0.599 54.586 54.000 -0.021 0.000 0.907 48 D CB -0.359 40.455 40.800 0.025 0.000 1.107 48 D HN -0.100 8.096 8.370 -0.080 0.126 0.495 49 W N 3.384 124.649 121.300 -0.057 0.000 2.148 49 W HA -0.176 4.577 4.660 -0.089 -0.146 0.347 49 W C 0.110 176.609 176.519 -0.034 0.000 1.288 49 W CA 1.065 58.362 57.345 -0.080 0.000 1.252 49 W CB 0.516 29.896 29.460 -0.134 0.000 1.156 49 W HN -0.099 8.309 8.180 0.379 0.000 0.580 50 L N -0.505 120.838 121.223 0.201 0.000 2.445 50 L HA 0.441 4.859 4.340 0.131 0.000 0.262 50 L C -0.693 176.242 176.870 0.108 0.000 0.974 50 L CA -1.692 53.236 54.840 0.147 0.000 0.822 50 L CB 4.116 46.285 42.059 0.183 0.000 1.339 50 L HN 0.661 8.897 8.230 0.199 0.113 0.409 51 T N -2.189 112.405 114.554 0.066 0.000 2.918 51 T HA -0.091 4.244 4.350 -0.024 0.000 0.302 51 T C 1.749 176.435 174.700 -0.023 0.000 1.045 51 T CA -0.776 61.322 62.100 -0.003 0.000 1.114 51 T CB 0.928 69.782 68.868 -0.023 0.000 0.965 51 T HN 0.071 8.352 8.240 0.068 0.000 0.540 52 V N 3.099 122.913 119.914 -0.166 0.000 2.418 52 V HA -0.555 3.431 4.120 -0.224 0.000 0.258 52 V C 1.624 177.673 176.094 -0.075 0.000 1.088 52 V CA 4.869 66.992 62.300 -0.296 0.000 1.091 52 V CB -0.291 31.009 31.823 -0.872 0.000 0.669 52 V HN 0.872 8.937 8.190 -0.209 0.000 0.461 53 K N -3.133 117.239 120.400 -0.047 0.000 2.044 53 K HA -0.304 4.054 4.320 0.063 0.000 0.204 53 K C 1.808 178.450 176.600 0.070 0.000 1.045 53 K CA 3.268 59.572 56.287 0.029 0.000 0.951 53 K CB -0.153 32.351 32.500 0.007 0.000 0.738 53 K HN -0.610 7.551 8.250 -0.085 0.039 0.443 54 E N -0.000 120.239 120.200 0.066 0.000 2.048 54 E HA -0.396 3.985 4.350 0.053 0.000 0.202 54 E C 2.093 178.767 176.600 0.125 0.000 1.021 54 E CA 3.233 59.682 56.400 0.082 0.000 0.825 54 E CB -0.219 29.532 29.700 0.084 0.000 0.756 54 E HN -0.508 7.822 8.360 0.041 0.055 0.454 55 F N -0.263 119.698 119.950 0.018 0.000 2.085 55 F HA -0.438 4.106 4.527 0.027 0.000 0.299 55 F C 1.707 177.533 175.800 0.043 0.000 1.096 55 F CA 3.379 61.399 58.000 0.033 0.000 1.227 55 F CB -0.216 38.811 39.000 0.045 0.000 0.983 55 F HN -0.315 8.154 8.300 0.282 0.000 0.482 56 L N -2.698 118.529 121.223 0.006 0.000 2.017 56 L HA -0.494 3.725 4.340 -0.202 0.000 0.208 56 L C 2.390 179.200 176.870 -0.099 0.000 1.073 56 L CA 2.690 57.483 54.840 -0.079 0.000 0.745 56 L CB -0.890 41.204 42.059 0.059 0.000 0.894 56 L HN -0.650 7.593 8.230 0.171 0.090 0.432 57 N N -1.059 117.619 118.700 -0.036 0.000 2.137 57 N HA -0.390 4.335 4.740 -0.025 0.000 0.190 57 N C 2.601 178.074 175.510 -0.060 0.000 1.017 57 N CA 3.279 56.310 53.050 -0.031 0.000 0.859 57 N CB -0.219 38.266 38.487 -0.002 0.000 1.002 57 N HN -0.434 7.876 8.380 0.004 0.073 0.428 58 E N -1.467 118.679 120.200 -0.089 0.000 2.118 58 E HA -0.214 4.104 4.350 -0.053 0.000 0.195 58 E C 1.863 178.382 176.600 -0.134 0.000 0.992 58 E CA 2.420 58.761 56.400 -0.099 0.000 0.804 58 E CB -0.428 29.209 29.700 -0.105 0.000 0.741 58 E HN -0.303 7.905 8.360 -0.083 0.102 0.458 59 G N -3.673 105.003 108.800 -0.206 0.000 2.426 59 G HA2 -0.046 3.825 3.960 -0.148 0.000 0.214 59 G HA3 -0.046 3.915 3.960 -0.222 -0.135 0.214 59 G C 0.273 175.114 174.900 -0.099 0.000 1.156 59 G CA -0.101 44.895 45.100 -0.172 0.000 0.802 59 G HN -0.420 7.597 8.290 -0.270 0.111 0.534 60 G N 0.154 108.905 108.800 -0.082 0.000 2.186 60 G HA2 -0.217 3.721 3.960 -0.037 0.000 0.130 60 G HA3 -0.217 3.718 3.960 -0.042 0.000 0.130 60 G C -0.557 174.323 174.900 -0.034 0.000 1.031 60 G CA -0.450 44.622 45.100 -0.047 0.000 0.697 60 G HN -0.122 8.032 8.290 -0.098 0.077 0.494 61 R N -1.181 119.298 120.500 -0.035 0.000 2.577 61 R HA 0.346 4.681 4.340 -0.008 0.000 0.344 61 R C 0.524 176.829 176.300 0.008 0.000 1.037 61 R CA -2.003 54.090 56.100 -0.011 0.000 1.102 61 R CB 0.694 30.989 30.300 -0.009 0.000 1.313 61 R HN -0.492 7.746 8.270 -0.053 0.000 0.561 62 A N -1.274 121.548 122.820 0.004 0.000 2.054 62 A HA -0.275 4.062 4.320 0.028 0.000 0.223 62 A C 0.319 177.919 177.584 0.026 0.000 1.169 62 A CA 2.467 54.514 52.037 0.018 0.000 0.655 62 A CB -0.590 18.416 19.000 0.010 0.000 0.812 62 A HN 0.164 8.240 8.150 -0.009 0.069 0.462 63 T N -6.108 108.458 114.554 0.019 0.000 3.317 63 T HA -0.077 4.286 4.350 0.022 0.000 0.250 63 T C 0.238 174.954 174.700 0.027 0.000 1.106 63 T CA -0.323 61.789 62.100 0.020 0.000 0.986 63 T CB -0.318 68.557 68.868 0.013 0.000 1.010 63 T HN -0.486 7.716 8.240 0.012 0.046 0.560 64 S N 1.124 116.848 115.700 0.039 0.000 2.610 64 S HA 0.037 4.529 4.470 0.036 0.000 0.273 64 S C 0.348 174.986 174.600 0.063 0.000 1.274 64 S CA 0.289 58.519 58.200 0.049 0.000 1.023 64 S CB 1.423 64.663 63.200 0.065 0.000 0.962 64 S HN 0.042 8.171 8.310 0.042 0.207 0.523 65 K N 2.602 123.034 120.400 0.054 0.000 2.214 65 K HA 0.039 4.397 4.320 0.064 0.000 0.201 65 K C -0.121 176.526 176.600 0.077 0.000 1.049 65 K CA 0.811 57.132 56.287 0.057 0.000 0.978 65 K CB 0.259 32.778 32.500 0.031 0.000 0.842 65 K HN 0.223 8.498 8.250 0.041 0.000 0.474 66 D N -1.502 118.926 120.400 0.047 0.000 2.425 66 D HA 0.238 4.899 4.640 0.036 0.000 0.240 66 D C 0.223 176.530 176.300 0.012 0.000 1.080 66 D CA -1.563 52.432 54.000 -0.008 0.000 0.836 66 D CB 1.347 42.085 40.800 -0.103 0.000 1.125 66 D HN -0.518 7.872 8.370 0.033 0.000 0.525 67 W N 4.656 125.982 121.300 0.043 0.000 2.402 67 W HA -0.145 4.557 4.660 0.070 0.000 0.286 67 W C 0.467 177.029 176.519 0.073 0.000 1.221 67 W CA 1.408 58.793 57.345 0.067 0.000 1.257 67 W CB -0.592 28.917 29.460 0.082 0.000 1.120 67 W HN 0.591 8.938 8.180 0.278 0.000 0.551 68 K N -0.141 119.763 120.400 -0.826 0.000 2.211 68 K HA -0.281 3.658 4.320 -0.635 0.000 0.203 68 K C 2.781 179.227 176.600 -0.256 0.000 1.050 68 K CA 3.014 58.867 56.287 -0.722 0.000 0.945 68 K CB -0.486 31.452 32.500 -0.936 0.000 0.732 68 K HN -0.368 7.295 8.250 -1.304 -0.196 0.451 69 G N -2.071 106.625 108.800 -0.175 0.000 2.408 69 G HA2 -0.032 3.887 3.960 -0.070 0.000 0.213 69 G HA3 -0.032 3.912 3.960 -0.063 -0.022 0.213 69 G C 0.187 175.084 174.900 -0.006 0.000 1.177 69 G CA 1.294 46.351 45.100 -0.071 0.000 0.802 69 G HN -0.692 7.424 8.290 -0.213 0.046 0.533 70 V N -2.866 117.067 119.914 0.032 0.000 2.358 70 V HA -0.124 4.019 4.120 0.038 0.000 0.246 70 V C 0.742 176.897 176.094 0.102 0.000 1.047 70 V CA 2.204 64.541 62.300 0.063 0.000 1.035 70 V CB 0.199 32.072 31.823 0.082 0.000 0.658 70 V HN -0.914 7.295 8.190 0.031 0.000 0.452 71 I N 0.571 121.244 120.570 0.171 0.000 2.533 71 I HA -0.146 4.372 4.170 0.290 -0.174 0.284 71 I C -0.938 175.271 176.117 0.153 0.000 1.109 71 I CA 0.608 62.059 61.300 0.252 0.000 1.412 71 I CB -0.479 37.760 38.000 0.399 0.000 1.396 71 I HN -0.400 7.915 8.210 0.176 0.000 0.543 72 R N 6.325 126.913 120.500 0.146 0.000 2.514 72 R HA 0.318 4.697 4.340 0.064 0.000 0.301 72 R C -1.956 174.399 176.300 0.091 0.000 0.962 72 R CA -1.783 54.369 56.100 0.087 0.000 0.882 72 R CB 2.943 33.276 30.300 0.055 0.000 1.143 72 R HN 0.909 9.179 8.270 0.184 0.110 0.452 73 C N 4.405 123.743 119.300 0.064 0.000 2.291 73 C HA 0.498 5.160 4.460 0.062 -0.165 0.322 73 C C -0.490 174.520 174.990 0.033 0.000 1.205 73 C CA -1.395 57.657 59.018 0.056 0.000 1.495 73 C CB 1.454 29.231 27.740 0.062 0.000 2.127 73 C HN 0.751 8.888 8.230 0.050 0.123 0.452 74 N N 8.940 127.657 118.700 0.027 0.000 2.747 74 N HA -0.391 4.358 4.740 0.014 0.000 0.249 74 N C -0.282 175.228 175.510 0.000 0.000 1.107 74 N CA 0.946 54.004 53.050 0.014 0.000 0.707 74 N CB -2.011 36.484 38.487 0.014 0.000 1.054 74 N HN 1.145 9.546 8.380 0.035 0.000 0.555 75 G N -6.005 102.795 108.800 -0.000 0.000 2.199 75 G HA2 -0.501 3.451 3.960 -0.013 0.000 0.254 75 G HA3 -0.501 3.443 3.960 -0.027 0.000 0.254 75 G C -1.000 173.867 174.900 -0.054 0.000 0.982 75 G CA 0.230 45.318 45.100 -0.021 0.000 0.632 75 G HN 0.525 8.803 8.290 0.015 0.021 0.529 76 E N 1.872 122.044 120.200 -0.046 0.000 2.165 76 E HA 0.345 4.593 4.350 -0.170 0.000 0.266 76 E C -0.595 175.998 176.600 -0.011 0.000 0.889 76 E CA -1.955 54.393 56.400 -0.087 0.000 0.756 76 E CB 1.691 31.342 29.700 -0.082 0.000 1.131 76 E HN -0.420 7.719 8.360 -0.016 0.211 0.411 77 T N 2.288 116.837 114.554 -0.008 0.000 2.946 77 T HA -0.174 4.346 4.350 0.026 -0.154 0.311 77 T C 1.352 176.077 174.700 0.042 0.000 1.063 77 T CA 0.067 62.181 62.100 0.024 0.000 1.139 77 T CB 0.554 69.430 68.868 0.013 0.000 0.994 77 T HN 0.619 8.825 8.240 -0.056 0.000 0.547 78 L N 4.023 125.251 121.223 0.008 0.000 2.021 78 L HA -0.475 3.887 4.340 0.035 0.000 0.215 78 L C 2.033 178.878 176.870 -0.041 0.000 1.074 78 L CA 4.111 58.942 54.840 -0.015 0.000 0.760 78 L CB -0.963 41.046 42.059 -0.083 0.000 0.889 78 L HN -0.160 8.074 8.230 0.008 0.000 0.433 79 R N -2.623 117.822 120.500 -0.092 0.000 2.103 79 R HA -0.446 3.817 4.340 -0.129 0.000 0.242 79 R C 2.170 178.457 176.300 -0.021 0.000 1.142 79 R CA 3.317 59.363 56.100 -0.090 0.000 0.960 79 R CB -0.428 29.808 30.300 -0.106 0.000 0.858 79 R HN -0.481 7.715 8.270 -0.123 0.000 0.439 80 H N 0.060 119.098 119.070 -0.053 0.000 2.293 80 H HA -0.221 4.317 4.556 -0.030 0.000 0.300 80 H C 2.542 177.860 175.328 -0.017 0.000 1.082 80 H CA 3.783 59.813 56.048 -0.029 0.000 1.308 80 H CB 0.112 29.863 29.762 -0.020 0.000 1.375 80 H HN -0.732 7.521 8.280 0.126 0.103 0.495 81 L N -2.114 119.199 121.223 0.149 0.000 2.046 81 L HA -0.459 3.957 4.340 0.127 0.000 0.208 81 L C 1.838 178.731 176.870 0.038 0.000 1.077 81 L CA 3.078 57.977 54.840 0.098 0.000 0.747 81 L CB -0.351 41.763 42.059 0.092 0.000 0.896 81 L HN -0.156 8.171 8.230 0.160 0.000 0.432 82 E N 0.149 120.357 120.200 0.013 0.000 2.058 82 E HA -0.416 4.184 4.350 0.026 -0.234 0.194 82 E C 3.123 179.707 176.600 -0.027 0.000 0.997 82 E CA 3.072 59.470 56.400 -0.004 0.000 0.801 82 E CB -0.222 29.455 29.700 -0.039 0.000 0.746 82 E HN 0.312 8.679 8.360 0.012 0.000 0.450 83 Q N -0.654 119.106 119.800 -0.066 0.000 2.135 83 Q HA -0.241 4.058 4.340 -0.070 0.000 0.204 83 Q C 2.081 178.037 176.000 -0.074 0.000 0.981 83 Q CA 2.686 58.434 55.803 -0.091 0.000 0.856 83 Q CB 0.113 28.755 28.738 -0.160 0.000 0.902 83 Q HN -0.369 7.856 8.270 -0.076 0.000 0.425 84 K N -3.629 116.730 120.400 -0.067 0.000 2.522 84 K HA -0.022 4.272 4.320 -0.043 0.000 0.194 84 K C -0.081 176.520 176.600 0.002 0.000 1.026 84 K CA -0.302 55.965 56.287 -0.032 0.000 1.119 84 K CB -0.253 32.242 32.500 -0.009 0.000 0.856 84 K HN -0.658 7.441 8.250 -0.071 0.108 0.513 85 G N -1.202 107.602 108.800 0.006 0.000 2.249 85 G HA2 -0.308 3.718 3.960 0.031 0.000 0.273 85 G HA3 -0.308 3.666 3.960 0.024 0.000 0.273 85 G C -0.001 174.927 174.900 0.047 0.000 1.036 85 G CA 1.399 46.515 45.100 0.027 0.000 0.824 85 G HN -0.069 7.989 8.290 -0.008 0.228 0.504 86 L N -4.922 116.333 121.223 0.054 0.000 2.388 86 L HA 0.223 4.735 4.340 0.065 -0.134 0.209 86 L C 0.051 176.979 176.870 0.097 0.000 1.061 86 L CA 0.088 54.970 54.840 0.069 0.000 0.834 86 L CB 1.170 43.269 42.059 0.066 0.000 1.029 86 L HN -0.034 8.205 8.230 0.043 0.017 0.473 87 L N -2.412 118.876 121.223 0.108 0.000 2.329 87 L HA 0.205 4.676 4.340 0.219 0.000 0.279 87 L C 0.247 177.245 176.870 0.214 0.000 1.014 87 L CA -1.020 53.925 54.840 0.175 0.000 0.814 87 L CB 2.584 44.722 42.059 0.132 0.000 1.257 87 L HN -0.869 7.409 8.230 0.079 0.000 0.424 88 F N 5.686 125.657 119.950 0.036 0.000 2.270 88 F HA -0.008 4.535 4.527 0.026 0.000 0.295 88 F C 0.067 175.903 175.800 0.059 0.000 1.087 88 F CA -0.005 58.017 58.000 0.037 0.000 1.365 88 F CB -0.144 38.874 39.000 0.029 0.000 1.056 88 F HN 0.321 9.055 8.300 0.723 0.000 0.506 89 S N 0.324 115.544 115.700 -0.799 0.000 3.614 89 S HA -0.332 3.857 4.470 -0.469 0.000 0.360 89 S C -0.335 173.674 174.600 -0.986 0.000 1.023 89 S CA 0.201 57.981 58.200 -0.701 0.000 1.114 89 S CB -0.870 62.202 63.200 -0.213 0.000 0.907 89 S HN 0.069 8.272 8.310 -0.179 0.000 0.470 90 G N -1.658 105.766 108.800 -2.294 0.000 2.756 90 G HA2 -0.252 3.496 3.960 -0.353 0.000 0.678 90 G HA3 -0.252 3.471 3.960 -0.396 0.000 0.678 90 G C -3.069 171.694 174.900 -0.230 0.000 1.349 90 G CA -0.658 43.950 45.100 -0.820 0.000 0.847 90 G HN -0.513 4.289 8.290 -5.808 0.004 0.548 91 P HA -0.013 4.518 4.420 0.184 0.000 0.267 91 P C -1.183 176.141 177.300 0.039 0.000 1.328 91 P CA -0.118 63.050 63.100 0.113 0.000 0.990 91 P CB -0.176 31.588 31.700 0.106 0.000 1.168 92 S N 4.416 120.136 115.700 0.034 0.000 2.506 92 S HA -0.060 4.406 4.470 -0.007 0.000 0.291 92 S C 1.115 175.727 174.600 0.020 0.000 1.230 92 S CA 0.626 58.833 58.200 0.012 0.000 1.107 92 S CB 0.117 63.326 63.200 0.014 0.000 0.942 92 S HN -0.105 8.244 8.310 0.065 0.000 0.502 93 S N 6.209 121.916 115.700 0.012 0.000 2.362 93 S HA -0.031 4.449 4.470 0.018 0.000 0.221 93 S C 0.671 175.277 174.600 0.011 0.000 1.032 93 S CA 0.457 58.665 58.200 0.014 0.000 0.973 93 S CB 0.794 64.001 63.200 0.011 0.000 0.849 93 S HN 0.365 8.679 8.310 0.006 0.000 0.465 94 G N 0.000 108.804 108.800 0.007 0.000 5.446 94 G HA2 0.000 nan 3.960 nan 0.000 0.244 94 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 94 G CA 0.000 45.103 45.100 0.005 0.000 0.502 94 G HN 0.000 8.293 8.290 0.004 0.000 0.925