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 1sn6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDVYcEVcEF LVKEVTKLID NNKTEKEILD AFDKMcSKLP KSLSEEcQEV DATA SEQUENCE VDTYGSSILS ILLEEVSPEL VcSMLHLcSG LVPR 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 4.459 4.470 -0.018 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 2 D N 2.610 123.022 120.400 0.019 0.000 3.279 2 D HA 0.181 4.843 4.640 0.037 0.000 0.336 2 D C -0.724 175.616 176.300 0.065 0.000 1.512 2 D CA 0.322 54.344 54.000 0.036 0.000 0.754 2 D CB 0.738 41.552 40.800 0.023 0.000 1.278 2 D HN -0.099 8.283 8.370 0.021 0.000 0.553 3 V N -0.418 119.556 119.914 0.100 0.000 2.374 3 V HA -0.148 4.033 4.120 0.101 0.000 0.241 3 V C 0.792 177.040 176.094 0.256 0.000 1.034 3 V CA 1.976 64.371 62.300 0.158 0.000 1.037 3 V CB 0.680 32.614 31.823 0.186 0.000 0.682 3 V HN 0.019 8.257 8.190 0.080 0.000 0.463 4 Y N -1.865 118.440 120.300 0.009 0.000 2.373 4 Y HA -0.236 4.327 4.550 0.022 0.000 0.293 4 Y C 1.962 177.873 175.900 0.019 0.000 1.129 4 Y CA 3.031 61.141 58.100 0.016 0.000 1.226 4 Y CB -1.082 37.387 38.460 0.014 0.000 1.000 4 Y HN 0.101 8.612 8.280 0.385 0.000 0.549 5 c N -1.935 116.766 118.600 0.168 0.000 2.413 5 c HA -0.272 4.347 4.570 0.082 0.000 0.276 5 c C 2.083 176.215 174.090 0.070 0.000 1.248 5 c CA 2.592 58.974 56.329 0.089 0.000 1.742 5 c CB -0.621 41.923 42.510 0.056 0.000 2.017 5 c HN 0.177 8.492 8.230 0.174 0.019 0.481 6 E N 0.203 120.444 120.200 0.069 0.000 2.028 6 E HA -0.302 4.087 4.350 0.065 0.000 0.190 6 E C 2.171 178.815 176.600 0.074 0.000 0.984 6 E CA 2.759 59.196 56.400 0.061 0.000 0.800 6 E CB -0.209 29.513 29.700 0.036 0.000 0.758 6 E HN -0.534 7.870 8.360 0.079 0.003 0.448 7 V N -0.192 119.744 119.914 0.037 0.000 2.469 7 V HA -0.417 3.749 4.120 0.076 0.000 0.251 7 V C 1.909 178.017 176.094 0.023 0.000 1.064 7 V CA 4.545 66.852 62.300 0.013 0.000 1.066 7 V CB -0.466 31.275 31.823 -0.136 0.000 0.667 7 V HN -0.342 7.868 8.190 0.033 0.000 0.461 8 c N -2.608 115.998 118.600 0.009 0.000 2.481 8 c HA -0.186 4.377 4.570 -0.012 0.000 0.275 8 c C 1.630 175.739 174.090 0.033 0.000 1.419 8 c CA 2.400 58.736 56.329 0.013 0.000 1.773 8 c CB -1.833 40.697 42.510 0.034 0.000 1.862 8 c HN 0.629 8.742 8.230 0.020 0.130 0.530 9 E N 1.094 121.331 120.200 0.062 0.000 2.216 9 E HA -0.116 4.252 4.350 0.032 0.000 0.192 9 E C 1.622 178.273 176.600 0.085 0.000 0.973 9 E CA 2.010 58.447 56.400 0.061 0.000 0.851 9 E CB 0.329 30.070 29.700 0.068 0.000 0.804 9 E HN -0.294 7.921 8.360 0.076 0.190 0.477 10 F N 0.774 120.712 119.950 -0.020 0.000 2.293 10 F HA -0.179 4.339 4.527 -0.014 0.000 0.297 10 F C 0.880 176.667 175.800 -0.023 0.000 1.089 10 F CA 3.154 61.142 58.000 -0.020 0.000 1.377 10 F CB 0.636 39.622 39.000 -0.024 0.000 1.051 10 F HN 0.262 8.704 8.300 0.237 0.000 0.511 11 L N -2.177 119.003 121.223 -0.070 0.000 2.130 11 L HA -0.208 3.957 4.340 -0.291 0.000 0.200 11 L C 1.520 178.304 176.870 -0.144 0.000 1.075 11 L CA 3.179 57.927 54.840 -0.154 0.000 0.768 11 L CB 0.102 42.140 42.059 -0.035 0.000 0.933 11 L HN -0.391 7.883 8.230 0.075 0.000 0.451 12 V N -1.470 118.398 119.914 -0.076 0.000 2.720 12 V HA -0.550 3.538 4.120 -0.053 0.000 0.256 12 V C 1.561 177.607 176.094 -0.079 0.000 1.082 12 V CA 4.348 66.614 62.300 -0.058 0.000 1.101 12 V CB -0.476 31.333 31.823 -0.022 0.000 0.693 12 V HN -0.484 7.681 8.190 -0.043 0.000 0.479 13 K N -0.092 120.241 120.400 -0.112 0.000 2.128 13 K HA -0.120 4.155 4.320 -0.074 0.000 0.202 13 K C 1.799 178.295 176.600 -0.173 0.000 1.050 13 K CA 2.981 59.199 56.287 -0.114 0.000 0.966 13 K CB 0.032 32.476 32.500 -0.092 0.000 0.759 13 K HN -0.556 7.585 8.250 -0.123 0.035 0.454 14 E N 0.479 120.496 120.200 -0.305 0.000 2.047 14 E HA -0.274 3.916 4.350 -0.265 0.000 0.191 14 E C 2.138 178.623 176.600 -0.191 0.000 0.987 14 E CA 2.894 59.100 56.400 -0.323 0.000 0.799 14 E CB 0.130 29.489 29.700 -0.570 0.000 0.752 14 E HN -0.690 7.435 8.360 -0.392 0.000 0.449 15 V N -1.214 118.600 119.914 -0.166 0.000 2.287 15 V HA -0.466 3.598 4.120 -0.092 0.000 0.248 15 V C 1.091 177.140 176.094 -0.075 0.000 1.053 15 V CA 4.107 66.347 62.300 -0.100 0.000 1.027 15 V CB 0.105 31.881 31.823 -0.078 0.000 0.646 15 V HN 0.401 8.367 8.190 -0.195 0.106 0.447 16 T N 0.420 114.930 114.554 -0.073 0.000 2.665 16 T HA -0.566 3.762 4.350 -0.037 0.000 0.268 16 T C 1.867 176.538 174.700 -0.049 0.000 1.035 16 T CA 4.440 66.510 62.100 -0.050 0.000 1.151 16 T CB -0.511 68.330 68.868 -0.046 0.000 0.862 16 T HN -0.612 7.576 8.240 -0.087 0.000 0.438 17 K N 0.319 120.681 120.400 -0.063 0.000 2.127 17 K HA -0.359 3.936 4.320 -0.041 0.000 0.208 17 K C 2.023 178.598 176.600 -0.041 0.000 1.047 17 K CA 3.158 59.414 56.287 -0.052 0.000 0.927 17 K CB -0.160 32.301 32.500 -0.066 0.000 0.716 17 K HN -0.367 7.760 8.250 -0.084 0.073 0.450 18 L N -3.585 117.610 121.223 -0.046 0.000 2.168 18 L HA 0.027 4.350 4.340 -0.028 0.000 0.203 18 L C 1.221 178.075 176.870 -0.026 0.000 1.078 18 L CA 2.306 57.126 54.840 -0.034 0.000 0.780 18 L CB 0.359 42.395 42.059 -0.037 0.000 0.939 18 L HN -0.583 7.502 8.230 -0.059 0.109 0.451 19 I N -0.991 119.562 120.570 -0.028 0.000 2.756 19 I HA -0.579 3.582 4.170 -0.014 0.000 0.262 19 I C 1.518 177.627 176.117 -0.013 0.000 1.225 19 I CA 3.421 64.710 61.300 -0.018 0.000 1.472 19 I CB -0.345 37.644 38.000 -0.019 0.000 1.094 19 I HN 0.573 8.585 8.210 -0.037 0.176 0.454 20 D N -0.269 120.120 120.400 -0.018 0.000 2.191 20 D HA -0.362 4.270 4.640 -0.013 0.000 0.190 20 D C 0.006 176.301 176.300 -0.008 0.000 1.007 20 D CA 3.143 57.134 54.000 -0.013 0.000 0.865 20 D CB 0.365 41.155 40.800 -0.016 0.000 0.929 20 D HN 0.579 8.787 8.370 -0.024 0.147 0.447 21 N N -4.501 114.195 118.700 -0.007 0.000 2.297 21 N HA 0.101 4.841 4.740 -0.000 0.000 0.244 21 N C -1.084 174.424 175.510 -0.003 0.000 1.412 21 N CA -0.008 53.040 53.050 -0.003 0.000 0.837 21 N CB 1.162 39.647 38.487 -0.004 0.000 1.336 21 N HN -0.786 7.587 8.380 -0.010 0.001 0.508 22 N N 0.320 119.017 118.700 -0.005 0.000 2.216 22 N HA -0.251 4.486 4.740 -0.005 0.000 0.183 22 N C -0.346 175.164 175.510 -0.002 0.000 1.017 22 N CA 1.998 55.045 53.050 -0.005 0.000 0.861 22 N CB 0.390 38.872 38.487 -0.009 0.000 0.986 22 N HN -0.174 8.202 8.380 -0.007 0.000 0.428 23 K N -0.336 120.064 120.400 0.001 0.000 2.274 23 K HA 0.486 4.873 4.320 0.004 -0.064 0.262 23 K C 0.118 176.725 176.600 0.011 0.000 0.961 23 K CA -1.091 55.199 56.287 0.006 0.000 0.833 23 K CB 1.002 33.505 32.500 0.006 0.000 1.102 23 K HN -0.634 7.617 8.250 0.001 0.000 0.436 24 T N 2.019 116.581 114.554 0.013 0.000 2.833 24 T HA 0.076 4.435 4.350 0.015 0.000 0.312 24 T C 0.283 175.000 174.700 0.029 0.000 1.085 24 T CA -1.376 60.734 62.100 0.017 0.000 0.955 24 T CB 0.879 69.755 68.868 0.014 0.000 1.353 24 T HN 0.153 8.400 8.240 0.011 0.000 0.544 25 E N -2.591 117.628 120.200 0.032 0.000 2.465 25 E HA 0.093 4.481 4.350 0.063 0.000 0.195 25 E C 0.524 177.155 176.600 0.051 0.000 1.028 25 E CA 0.208 56.637 56.400 0.048 0.000 0.899 25 E CB -0.300 29.424 29.700 0.040 0.000 1.032 25 E HN 0.423 8.798 8.360 0.024 0.000 0.468 26 K N -0.211 120.212 120.400 0.039 0.000 2.098 26 K HA -0.205 4.139 4.320 0.039 0.000 0.203 26 K C 1.663 178.289 176.600 0.043 0.000 1.051 26 K CA 3.204 59.513 56.287 0.037 0.000 0.957 26 K CB 0.427 32.942 32.500 0.024 0.000 0.738 26 K HN -0.631 7.561 8.250 0.031 0.077 0.447 27 E N -2.107 118.115 120.200 0.035 0.000 2.427 27 E HA -0.154 4.211 4.350 0.025 0.000 0.196 27 E C 1.450 178.074 176.600 0.040 0.000 1.028 27 E CA 2.277 58.693 56.400 0.028 0.000 0.864 27 E CB -0.536 29.172 29.700 0.012 0.000 0.813 27 E HN -0.005 8.373 8.360 0.030 0.000 0.514 28 I N 0.045 120.660 120.570 0.075 0.000 2.315 28 I HA -0.260 3.948 4.170 0.063 0.000 0.233 28 I C 1.358 177.633 176.117 0.264 0.000 1.067 28 I CA 0.541 61.922 61.300 0.135 0.000 1.376 28 I CB -0.600 37.505 38.000 0.174 0.000 1.143 28 I HN -0.572 7.520 8.210 0.072 0.160 0.421 29 L N -1.802 119.572 121.223 0.252 0.000 2.137 29 L HA -0.451 4.102 4.340 0.354 0.000 0.213 29 L C 2.301 179.303 176.870 0.221 0.000 1.085 29 L CA 3.346 58.337 54.840 0.251 0.000 0.760 29 L CB -0.913 41.209 42.059 0.104 0.000 0.893 29 L HN -0.694 7.642 8.230 0.176 0.000 0.434 30 D N -1.831 118.653 120.400 0.139 0.000 2.103 30 D HA -0.184 4.747 4.640 0.087 -0.239 0.199 30 D C 2.172 178.520 176.300 0.079 0.000 0.978 30 D CA 2.398 56.452 54.000 0.090 0.000 0.829 30 D CB -0.058 40.773 40.800 0.051 0.000 0.981 30 D HN -0.666 7.745 8.370 0.119 0.030 0.464 31 A N 0.258 123.101 122.820 0.039 0.000 1.884 31 A HA -0.319 3.967 4.320 -0.057 0.000 0.219 31 A C 2.493 180.026 177.584 -0.084 0.000 1.197 31 A CA 2.828 54.823 52.037 -0.069 0.000 0.637 31 A CB -0.898 17.996 19.000 -0.177 0.000 0.827 31 A HN -0.580 7.421 8.150 0.050 0.179 0.450 32 F N -3.373 116.581 119.950 0.007 0.000 2.120 32 F HA -0.441 4.088 4.527 0.004 0.000 0.300 32 F C 2.113 177.916 175.800 0.004 0.000 1.095 32 F CA 4.061 62.065 58.000 0.006 0.000 1.249 32 F CB -0.536 38.471 39.000 0.011 0.000 0.995 32 F HN -0.052 8.348 8.300 0.167 0.000 0.480 33 D N -4.218 116.292 120.400 0.183 0.000 2.384 33 D HA -0.234 4.468 4.640 0.104 0.000 0.222 33 D C 0.334 176.667 176.300 0.056 0.000 0.976 33 D CA 1.930 55.991 54.000 0.101 0.000 0.915 33 D CB -1.077 39.768 40.800 0.075 0.000 0.896 33 D HN -0.093 8.288 8.370 0.200 0.109 0.523 34 K N -2.434 117.985 120.400 0.031 0.000 2.274 34 K HA 0.056 4.380 4.320 0.007 0.000 0.219 34 K C 2.447 179.038 176.600 -0.015 0.000 1.058 34 K CA 0.918 57.204 56.287 -0.001 0.000 0.920 34 K CB 0.883 33.369 32.500 -0.023 0.000 1.124 34 K HN -0.109 7.903 8.250 0.031 0.257 0.464 35 M N -0.304 119.263 119.600 -0.054 0.000 2.086 35 M HA -0.261 4.192 4.480 -0.046 0.000 0.261 35 M C 1.650 177.943 176.300 -0.012 0.000 1.067 35 M CA 4.026 59.290 55.300 -0.060 0.000 1.116 35 M CB 0.050 32.571 32.600 -0.132 0.000 1.348 35 M HN -0.086 8.150 8.290 -0.091 0.000 0.407 36 c N -1.402 117.217 118.600 0.031 0.000 2.507 36 c HA -0.075 4.539 4.570 0.072 0.000 0.301 36 c C 0.627 174.757 174.090 0.067 0.000 1.351 36 c CA -0.761 55.625 56.329 0.094 0.000 1.650 36 c CB -2.779 39.871 42.510 0.232 0.000 1.676 36 c HN -0.086 8.155 8.230 0.018 0.000 0.594 37 S N 0.603 116.327 115.700 0.040 0.000 2.441 37 S HA -0.045 4.448 4.470 0.038 0.000 0.224 37 S C 1.237 175.849 174.600 0.020 0.000 1.043 37 S CA 2.108 60.327 58.200 0.031 0.000 0.948 37 S CB 0.285 63.498 63.200 0.022 0.000 0.810 37 S HN -0.183 7.890 8.310 0.025 0.252 0.504 38 K N -0.295 120.113 120.400 0.013 0.000 2.400 38 K HA -0.009 4.316 4.320 0.008 0.000 0.194 38 K C 0.372 176.978 176.600 0.010 0.000 1.033 38 K CA 0.126 56.418 56.287 0.008 0.000 1.021 38 K CB 0.183 32.684 32.500 0.002 0.000 0.808 38 K HN -0.754 7.502 8.250 0.011 0.000 0.505 39 L N 2.870 124.103 121.223 0.016 0.000 2.529 39 L HA -0.179 4.168 4.340 0.012 0.000 0.287 39 L C -1.672 175.206 176.870 0.013 0.000 1.241 39 L CA -0.028 54.822 54.840 0.017 0.000 0.857 39 L CB -0.054 42.022 42.059 0.028 0.000 1.113 39 L HN -0.691 7.506 8.230 0.021 0.046 0.504 40 P HA -0.020 4.404 4.420 0.006 0.000 0.272 40 P C -0.697 176.608 177.300 0.009 0.000 1.243 40 P CA -0.677 62.427 63.100 0.007 0.000 0.803 40 P CB 0.793 32.495 31.700 0.005 0.000 0.974 41 K N -0.289 120.116 120.400 0.007 0.000 1.984 41 K HA -0.326 4.000 4.320 0.009 0.000 0.209 41 K C 2.173 178.777 176.600 0.006 0.000 1.046 41 K CA 3.462 59.753 56.287 0.007 0.000 0.934 41 K CB -0.456 32.048 32.500 0.006 0.000 0.717 41 K HN 0.225 8.478 8.250 0.006 0.000 0.438 42 S N 0.567 116.270 115.700 0.004 0.000 2.389 42 S HA -0.272 4.199 4.470 0.002 0.000 0.229 42 S C 1.831 176.432 174.600 0.003 0.000 1.048 42 S CA 2.973 61.175 58.200 0.003 0.000 1.117 42 S CB -0.950 62.251 63.200 0.001 0.000 1.020 42 S HN 0.014 8.326 8.310 0.004 0.000 0.430 43 L N -2.983 118.242 121.223 0.004 0.000 2.622 43 L HA -0.023 4.317 4.340 0.000 0.000 0.233 43 L C 2.025 178.902 176.870 0.011 0.000 1.156 43 L CA 0.903 55.746 54.840 0.004 0.000 0.866 43 L CB -0.643 41.419 42.059 0.004 0.000 0.980 43 L HN -0.085 8.148 8.230 0.004 0.000 0.448 44 S N -0.577 115.131 115.700 0.014 0.000 2.478 44 S HA -0.058 4.432 4.470 0.033 0.000 0.222 44 S C 1.619 176.229 174.600 0.016 0.000 1.008 44 S CA 2.029 60.243 58.200 0.023 0.000 0.928 44 S CB 0.261 63.475 63.200 0.022 0.000 0.781 44 S HN 0.022 8.109 8.310 0.010 0.229 0.518 45 E N 1.711 121.916 120.200 0.008 0.000 2.122 45 E HA -0.166 4.186 4.350 0.003 0.000 0.190 45 E C 2.330 178.927 176.600 -0.004 0.000 0.977 45 E CA 2.536 58.937 56.400 0.002 0.000 0.820 45 E CB -0.091 29.610 29.700 0.001 0.000 0.770 45 E HN -0.381 7.844 8.360 0.007 0.139 0.462 46 E N -1.126 119.071 120.200 -0.005 0.000 2.371 46 E HA -0.049 4.292 4.350 -0.015 0.000 0.194 46 E C 2.150 178.736 176.600 -0.023 0.000 1.012 46 E CA 2.145 58.536 56.400 -0.014 0.000 0.860 46 E CB -0.001 29.690 29.700 -0.015 0.000 0.811 46 E HN -0.416 7.943 8.360 -0.002 0.000 0.502 47 c N -0.795 117.801 118.600 -0.008 0.000 2.495 47 c HA 0.069 4.628 4.570 -0.018 0.000 0.275 47 c C 1.652 175.723 174.090 -0.031 0.000 1.392 47 c CA 1.999 58.329 56.329 0.002 0.000 1.766 47 c CB -1.011 41.534 42.510 0.058 0.000 1.933 47 c HN -0.409 7.685 8.230 0.003 0.138 0.519 48 Q N -0.417 119.367 119.800 -0.026 0.000 2.339 48 Q HA -0.094 4.182 4.340 -0.107 0.000 0.205 48 Q C 2.081 178.039 176.000 -0.070 0.000 0.925 48 Q CA 2.078 57.847 55.803 -0.057 0.000 0.898 48 Q CB -0.156 28.574 28.738 -0.013 0.000 1.013 48 Q HN -0.343 7.895 8.270 -0.009 0.026 0.504 49 E N 1.014 121.188 120.200 -0.043 0.000 2.046 49 E HA -0.215 4.119 4.350 -0.027 0.000 0.190 49 E C 2.344 178.929 176.600 -0.024 0.000 0.982 49 E CA 2.690 59.072 56.400 -0.029 0.000 0.800 49 E CB -0.438 29.254 29.700 -0.014 0.000 0.756 49 E HN -0.422 7.919 8.360 -0.031 0.000 0.449 50 V N -0.368 119.525 119.914 -0.034 0.000 2.358 50 V HA -0.431 3.740 4.120 0.086 0.000 0.246 50 V C 1.069 177.172 176.094 0.015 0.000 1.047 50 V CA 3.465 65.767 62.300 0.005 0.000 1.035 50 V CB 0.224 31.979 31.823 -0.114 0.000 0.658 50 V HN -0.615 7.546 8.190 -0.048 0.000 0.452 51 V N 0.220 120.036 119.914 -0.164 0.000 2.250 51 V HA -0.595 3.434 4.120 -0.400 -0.149 0.250 51 V C 1.506 177.505 176.094 -0.158 0.000 1.060 51 V CA 4.402 66.495 62.300 -0.346 0.000 1.030 51 V CB -0.263 31.175 31.823 -0.641 0.000 0.643 51 V HN -0.761 7.318 8.190 -0.185 0.000 0.445 52 D N -3.742 116.595 120.400 -0.105 0.000 2.190 52 D HA -0.244 4.352 4.640 -0.072 0.000 0.200 52 D C 2.058 178.340 176.300 -0.031 0.000 0.992 52 D CA 2.844 56.808 54.000 -0.061 0.000 0.854 52 D CB 0.173 40.949 40.800 -0.041 0.000 0.936 52 D HN -0.639 7.665 8.370 -0.110 0.000 0.462 53 T N -0.181 114.391 114.554 0.030 0.000 3.054 53 T HA -0.122 4.197 4.350 -0.052 0.000 0.259 53 T C -0.386 174.272 174.700 -0.071 0.000 1.092 53 T CA 1.907 64.027 62.100 0.033 0.000 1.121 53 T CB 0.940 69.908 68.868 0.167 0.000 0.912 53 T HN -0.237 7.882 8.240 0.051 0.152 0.489 54 Y N -0.235 120.005 120.300 -0.100 0.000 2.584 54 Y HA 0.153 4.675 4.550 -0.046 0.000 0.358 54 Y C -0.973 174.854 175.900 -0.121 0.000 1.028 54 Y CA -0.817 57.234 58.100 -0.082 0.000 1.148 54 Y CB 0.578 39.000 38.460 -0.062 0.000 1.126 54 Y HN 0.376 8.487 8.280 0.193 0.285 0.658 55 G N 1.019 109.810 108.800 -0.016 0.000 2.645 55 G HA2 0.066 4.025 3.960 -0.002 0.000 0.208 55 G HA3 0.066 4.023 3.960 -0.068 -0.038 0.208 55 G C 0.132 175.032 174.900 0.001 0.000 1.264 55 G CA 0.961 46.045 45.100 -0.027 0.000 0.586 55 G HN -0.159 8.099 8.290 -0.054 0.000 0.952 56 S N 0.408 116.093 115.700 -0.025 0.000 2.478 56 S HA -0.079 4.749 4.470 -0.001 -0.358 0.222 56 S C 0.868 175.450 174.600 -0.031 0.000 1.008 56 S CA 2.214 60.402 58.200 -0.019 0.000 0.928 56 S CB 0.077 63.261 63.200 -0.026 0.000 0.781 56 S HN 0.243 8.526 8.310 -0.045 0.000 0.518 57 S N 3.101 118.764 115.700 -0.062 0.000 2.339 57 S HA -0.121 4.313 4.470 -0.061 0.000 0.213 57 S C 1.755 176.325 174.600 -0.050 0.000 1.033 57 S CA 2.665 60.817 58.200 -0.081 0.000 0.950 57 S CB -0.185 62.919 63.200 -0.160 0.000 0.893 57 S HN -0.445 7.786 8.310 -0.078 0.031 0.492 58 I N 1.579 122.121 120.570 -0.047 0.000 2.191 58 I HA -0.429 3.769 4.170 0.047 0.000 0.248 58 I C 1.104 177.253 176.117 0.052 0.000 1.061 58 I CA 3.255 64.583 61.300 0.048 0.000 1.329 58 I CB 0.000 38.096 38.000 0.160 0.000 1.024 58 I HN 0.072 8.221 8.210 -0.102 0.000 0.423 59 L N -5.481 115.770 121.223 0.046 0.000 2.209 59 L HA -0.134 4.236 4.340 0.050 0.000 0.207 59 L C 0.793 177.674 176.870 0.018 0.000 1.094 59 L CA 2.119 56.984 54.840 0.042 0.000 0.790 59 L CB -0.056 42.032 42.059 0.048 0.000 0.932 59 L HN -0.556 7.690 8.230 0.042 0.009 0.447 60 S N -3.588 112.114 115.700 0.004 0.000 2.556 60 S HA 0.041 4.510 4.470 -0.001 0.000 0.216 60 S C 0.098 174.691 174.600 -0.011 0.000 0.970 60 S CA 1.210 59.407 58.200 -0.005 0.000 0.912 60 S CB 0.679 63.872 63.200 -0.011 0.000 0.790 60 S HN -0.239 7.961 8.310 -0.001 0.110 0.504 61 I N 3.109 123.672 120.570 -0.011 0.000 2.405 61 I HA -0.097 4.169 4.170 -0.021 -0.109 0.236 61 I C -0.159 175.957 176.117 -0.002 0.000 1.071 61 I CA 0.730 62.020 61.300 -0.016 0.000 1.398 61 I CB 0.298 38.280 38.000 -0.030 0.000 1.162 61 I HN 0.512 8.590 8.210 -0.006 0.129 0.432 62 L N -2.820 118.408 121.223 0.009 0.000 2.351 62 L HA -0.363 3.984 4.340 0.012 0.000 0.220 62 L C 1.506 178.377 176.870 0.003 0.000 1.127 62 L CA 3.077 57.923 54.840 0.011 0.000 0.786 62 L CB -0.635 41.436 42.059 0.019 0.000 0.914 62 L HN -0.257 7.982 8.230 0.015 0.000 0.443 63 L N -6.956 114.267 121.223 0.000 0.000 2.130 63 L HA -0.250 4.086 4.340 -0.007 0.000 0.200 63 L C 1.776 178.643 176.870 -0.006 0.000 1.075 63 L CA 2.990 57.827 54.840 -0.004 0.000 0.768 63 L CB 0.026 42.083 42.059 -0.004 0.000 0.933 63 L HN -0.339 7.829 8.230 0.002 0.063 0.451 64 E N -3.658 116.538 120.200 -0.007 0.000 2.629 64 E HA -0.015 4.330 4.350 -0.007 0.000 0.197 64 E C 0.847 177.443 176.600 -0.008 0.000 0.955 64 E CA 0.546 56.941 56.400 -0.008 0.000 1.191 64 E CB 1.425 31.120 29.700 -0.009 0.000 1.175 64 E HN -0.867 7.488 8.360 -0.007 0.000 0.501 65 E N -1.948 118.245 120.200 -0.011 0.000 2.393 65 E HA -0.280 4.063 4.350 -0.012 0.000 0.201 65 E C -0.024 176.571 176.600 -0.007 0.000 1.025 65 E CA 2.154 58.546 56.400 -0.012 0.000 0.856 65 E CB 0.443 30.131 29.700 -0.020 0.000 0.771 65 E HN -0.417 7.935 8.360 -0.013 0.000 0.526 66 V N -2.816 117.095 119.914 -0.004 0.000 3.114 66 V HA 0.125 4.246 4.120 0.001 0.000 0.308 66 V C -2.258 173.836 176.094 0.000 0.000 1.168 66 V CA -1.904 60.396 62.300 0.001 0.000 1.015 66 V CB 4.476 36.302 31.823 0.004 0.000 1.050 66 V HN -0.662 7.416 8.190 -0.005 0.109 0.433 67 S N 1.238 116.939 115.700 0.003 0.000 2.608 67 S HA 0.496 4.965 4.470 -0.002 0.000 0.291 67 S C -0.934 173.667 174.600 0.002 0.000 1.146 67 S CA -2.420 55.780 58.200 0.001 0.000 1.043 67 S CB 0.839 64.040 63.200 0.002 0.000 1.037 67 S HN -0.105 8.208 8.310 0.005 0.000 0.520 68 P HA -0.171 4.246 4.420 -0.004 0.000 0.215 68 P C 1.287 178.589 177.300 0.002 0.000 1.153 68 P CA 2.568 65.664 63.100 -0.006 0.000 0.853 68 P CB 0.496 32.184 31.700 -0.021 0.000 0.788 69 E N -1.685 118.518 120.200 0.006 0.000 2.051 69 E HA -0.355 4.005 4.350 0.016 0.000 0.192 69 E C 2.048 178.656 176.600 0.014 0.000 0.991 69 E CA 2.974 59.382 56.400 0.013 0.000 0.799 69 E CB -0.469 29.240 29.700 0.015 0.000 0.748 69 E HN 0.211 8.568 8.360 0.004 0.006 0.449 70 L N -0.837 120.393 121.223 0.012 0.000 2.013 70 L HA -0.312 4.035 4.340 0.013 0.000 0.212 70 L C 1.562 178.445 176.870 0.021 0.000 1.073 70 L CA 2.801 57.650 54.840 0.015 0.000 0.753 70 L CB -0.658 41.409 42.059 0.014 0.000 0.890 70 L HN -0.289 7.946 8.230 0.010 0.000 0.432 71 V N -0.984 118.943 119.914 0.022 0.000 2.250 71 V HA -0.569 3.572 4.120 0.036 0.000 0.253 71 V C 1.833 177.948 176.094 0.035 0.000 1.065 71 V CA 4.100 66.418 62.300 0.030 0.000 1.039 71 V CB -2.202 29.636 31.823 0.024 0.000 0.647 71 V HN -0.368 7.832 8.190 0.017 0.000 0.446 72 c N -2.104 116.513 118.600 0.028 0.000 2.398 72 c HA -0.268 4.327 4.570 0.042 0.000 0.279 72 c C 3.013 177.118 174.090 0.025 0.000 1.250 72 c CA 3.498 59.847 56.329 0.032 0.000 1.786 72 c CB -2.344 40.184 42.510 0.029 0.000 2.018 72 c HN -0.264 7.979 8.230 0.022 0.000 0.494 73 S N -0.228 115.481 115.700 0.015 0.000 2.345 73 S HA -0.242 4.197 4.470 -0.052 0.000 0.219 73 S C 2.501 177.129 174.600 0.047 0.000 1.031 73 S CA 3.154 61.351 58.200 -0.004 0.000 0.984 73 S CB -0.386 62.813 63.200 -0.002 0.000 0.874 73 S HN 0.158 8.324 8.310 0.018 0.155 0.451 74 M N 1.934 121.572 119.600 0.063 0.000 2.106 74 M HA -0.406 4.139 4.480 0.109 0.000 0.259 74 M C 2.033 178.406 176.300 0.122 0.000 1.068 74 M CA 3.984 59.339 55.300 0.092 0.000 1.100 74 M CB 0.053 32.694 32.600 0.068 0.000 1.351 74 M HN 0.167 8.485 8.290 0.046 0.000 0.404 75 L N -6.741 114.542 121.223 0.100 0.000 2.191 75 L HA -0.254 4.147 4.340 0.102 0.000 0.212 75 L C 0.272 177.255 176.870 0.187 0.000 1.103 75 L CA 0.947 55.855 54.840 0.113 0.000 0.769 75 L CB 0.132 42.241 42.059 0.083 0.000 0.908 75 L HN 0.136 8.295 8.230 0.076 0.116 0.438 76 H N -3.866 115.225 119.070 0.036 0.000 2.880 76 H HA -0.293 4.309 4.556 0.031 -0.028 0.304 76 H C -0.112 175.241 175.328 0.040 0.000 1.259 76 H CA 0.590 56.658 56.048 0.033 0.000 1.153 76 H CB -1.774 28.003 29.762 0.026 0.000 1.395 76 H HN -0.098 8.077 8.280 0.115 0.174 0.420 77 L N -1.295 119.973 121.223 0.075 0.000 2.270 77 L HA -0.033 4.377 4.340 0.116 0.000 0.210 77 L C 0.460 177.363 176.870 0.056 0.000 1.104 77 L CA 2.112 57.011 54.840 0.098 0.000 0.804 77 L CB 0.614 42.751 42.059 0.131 0.000 0.937 77 L HN -0.594 7.668 8.230 0.053 0.000 0.450 78 c N -0.723 117.871 118.600 -0.009 0.000 2.313 78 c HA 0.018 4.591 4.570 0.006 0.000 0.369 78 c C -0.977 173.075 174.090 -0.064 0.000 1.303 78 c CA -1.340 54.971 56.329 -0.031 0.000 1.666 78 c CB -2.978 39.502 42.510 -0.049 0.000 1.793 78 c HN 0.192 8.372 8.230 -0.045 0.023 0.590 79 S N 2.131 117.819 115.700 -0.020 0.000 2.507 79 S HA -0.128 4.360 4.470 0.029 0.000 0.299 79 S C 0.711 175.313 174.600 0.003 0.000 1.214 79 S CA 0.878 59.099 58.200 0.035 0.000 1.137 79 S CB -0.209 63.063 63.200 0.120 0.000 1.009 79 S HN -0.568 7.615 8.310 0.014 0.135 0.512 80 G N 5.793 114.592 108.800 -0.003 0.000 2.494 80 G HA2 -0.130 3.816 3.960 -0.024 0.000 0.216 80 G HA3 -0.130 3.823 3.960 -0.011 0.000 0.216 80 G C -1.032 173.869 174.900 0.002 0.000 1.140 80 G CA 0.824 45.918 45.100 -0.010 0.000 0.801 80 G HN 0.634 8.922 8.290 -0.004 0.000 0.536 81 L N -4.781 116.455 121.223 0.022 0.000 2.171 81 L HA 0.556 4.902 4.340 0.010 0.000 0.253 81 L C -1.008 175.882 176.870 0.033 0.000 1.054 81 L CA -1.976 52.878 54.840 0.022 0.000 0.927 81 L CB 0.944 43.019 42.059 0.025 0.000 1.513 81 L HN -0.878 7.350 8.230 0.039 0.026 0.471 82 V N -2.666 117.262 119.914 0.023 0.000 2.488 82 V HA 0.259 4.393 4.120 0.023 0.000 0.277 82 V C -1.119 174.990 176.094 0.024 0.000 1.046 82 V CA -2.584 59.729 62.300 0.020 0.000 0.986 82 V CB -0.688 31.139 31.823 0.008 0.000 0.989 82 V HN -0.055 8.145 8.190 0.017 0.000 0.475 83 P HA -0.067 4.355 4.420 0.005 0.000 0.264 83 P C -1.123 176.159 177.300 -0.030 0.000 1.179 83 P CA 0.244 63.329 63.100 -0.026 0.000 0.763 83 P CB 0.592 32.231 31.700 -0.102 0.000 0.806 84 R N 0.000 120.481 120.500 -0.031 0.000 2.786 84 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 84 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 84 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 84 R HN 0.000 8.249 8.270 -0.034 0.000 0.535