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 2kcj_1_A DATA FIRST_RESID -7 DATA SEQUENCE GPLGSPEFME GVLYKWTNYL TGWQPRWFVL DNGILSYYDS QDDVCKGSKG DATA SEQUENCE SIKMAVCEIK VHSADNTRME LIIPGEQHFY MKAVNAAERQ RWLVALGSSK DATA SEQUENCE ASLTDTRT 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 -7 G HA2 0.000 nan 3.960 nan 0.000 0.244 -7 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 -7 G C 0.000 174.881 174.900 -0.032 0.000 0.946 -7 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 -6 P HA 0.050 4.445 4.420 -0.042 0.000 0.276 -6 P C -1.770 175.508 177.300 -0.035 0.000 1.253 -6 P CA -0.019 63.054 63.100 -0.045 0.000 0.766 -6 P CB -0.055 31.605 31.700 -0.067 0.000 0.845 -5 L N 5.863 127.070 121.223 -0.027 0.000 2.427 -5 L HA 0.160 4.487 4.340 -0.021 0.000 0.264 -5 L C 0.769 177.631 176.870 -0.014 0.000 0.989 -5 L CA 0.123 54.951 54.840 -0.020 0.000 0.865 -5 L CB 0.643 42.692 42.059 -0.016 0.000 1.209 -5 L HN 0.082 8.296 8.230 -0.026 0.000 0.430 -4 G N 6.794 115.587 108.800 -0.012 0.000 3.444 -4 G HA2 -0.424 3.535 3.960 -0.003 0.000 0.222 -4 G HA3 -0.424 3.535 3.960 -0.003 0.000 0.222 -4 G C -0.041 174.860 174.900 0.003 0.000 1.358 -4 G CA 0.443 45.541 45.100 -0.004 0.000 0.880 -4 G HN 0.398 8.678 8.290 -0.016 0.000 0.555 -3 S N 4.600 120.302 115.700 0.003 0.000 2.560 -3 S HA 0.120 4.605 4.470 0.025 0.000 0.284 -3 S C -1.511 173.103 174.600 0.023 0.000 1.327 -3 S CA -0.841 57.368 58.200 0.016 0.000 1.055 -3 S CB 0.586 63.791 63.200 0.008 0.000 0.868 -3 S HN -0.193 8.030 8.310 -0.003 0.085 0.506 -2 P HA -0.045 4.423 4.420 0.080 0.000 0.261 -2 P C -0.799 176.525 177.300 0.041 0.000 1.183 -2 P CA 0.348 63.529 63.100 0.136 0.000 0.761 -2 P CB 0.357 32.264 31.700 0.345 0.000 0.785 -1 E N 4.807 124.877 120.200 -0.216 0.000 2.148 -1 E HA 0.017 4.275 4.350 -0.154 0.000 0.308 -1 E C -1.316 174.964 176.600 -0.533 0.000 1.278 -1 E CA 0.140 56.359 56.400 -0.301 0.000 1.368 -1 E CB -1.207 28.320 29.700 -0.289 0.000 1.229 -1 E HN 0.386 8.587 8.360 -0.264 0.000 0.494 0 F N 0.673 120.599 119.950 -0.040 0.000 2.540 0 F HA 0.529 5.182 4.527 -0.024 -0.140 0.317 0 F C -0.463 175.276 175.800 -0.101 0.000 1.104 0 F CA -1.138 56.836 58.000 -0.043 0.000 0.913 0 F CB 2.825 41.810 39.000 -0.024 0.000 1.170 0 F HN -0.301 7.987 8.300 0.076 0.058 0.450 1 M N 4.449 124.074 119.600 0.042 0.000 2.446 1 M HA 0.423 4.766 4.480 -0.229 0.000 0.294 1 M C -2.591 173.567 176.300 -0.236 0.000 1.158 1 M CA -1.511 53.657 55.300 -0.219 0.000 0.899 1 M CB 3.634 35.988 32.600 -0.409 0.000 1.687 1 M HN 0.315 8.678 8.290 0.121 0.000 0.455 2 E N 2.124 122.102 120.200 -0.369 0.000 2.390 2 E HA 0.814 5.244 4.350 -0.117 -0.150 0.277 2 E C -1.718 174.645 176.600 -0.394 0.000 0.939 2 E CA -1.757 54.496 56.400 -0.245 0.000 0.769 2 E CB 3.746 33.447 29.700 0.003 0.000 1.251 2 E HN 0.054 8.150 8.360 -0.439 0.000 0.450 3 G N -0.118 108.378 108.800 -0.506 0.000 2.368 3 G HA2 0.033 3.511 3.960 -0.803 0.000 0.269 3 G HA3 0.033 4.003 3.960 0.017 0.000 0.269 3 G C -2.886 171.800 174.900 -0.357 0.000 1.291 3 G CA 0.673 45.504 45.100 -0.449 0.000 0.903 3 G HN 0.513 8.407 8.290 -0.660 0.000 0.483 4 V N -2.188 117.793 119.914 0.111 0.000 3.046 4 V HA 1.151 5.571 4.120 0.239 -0.157 0.316 4 V C -2.530 173.708 176.094 0.240 0.000 1.104 4 V CA -3.048 59.395 62.300 0.238 0.000 1.006 4 V CB 3.594 35.616 31.823 0.331 0.000 1.058 4 V HN 0.076 8.398 8.190 0.220 0.000 0.440 5 L N -1.344 120.048 121.223 0.282 0.000 2.393 5 L HA 0.484 4.962 4.340 0.041 -0.113 0.260 5 L C -1.251 175.842 176.870 0.372 0.000 1.002 5 L CA -2.169 52.727 54.840 0.094 0.000 0.818 5 L CB 3.957 45.770 42.059 -0.411 0.000 1.369 5 L HN 0.045 8.559 8.230 0.474 0.000 0.412 6 Y N 2.838 123.285 120.300 0.245 0.000 2.465 6 Y HA -0.240 4.868 4.550 0.930 0.000 0.331 6 Y C -2.443 173.683 175.900 0.377 0.000 1.102 6 Y CA 0.090 58.467 58.100 0.462 0.000 1.358 6 Y CB 0.618 39.169 38.460 0.151 0.000 1.213 6 Y HN 0.814 9.158 8.280 0.308 0.120 0.525 7 K N 8.457 128.800 120.400 -0.096 0.000 2.413 7 K HA 0.449 4.718 4.320 -0.339 -0.152 0.257 7 K C -1.472 174.954 176.600 -0.291 0.000 0.946 7 K CA -2.896 53.249 56.287 -0.237 0.000 0.823 7 K CB 2.980 35.520 32.500 0.066 0.000 1.109 7 K HN -0.220 8.191 8.250 0.268 0.000 0.427 8 W N 9.199 130.188 121.300 -0.517 0.000 2.253 8 W HA 0.031 4.669 4.660 -0.037 0.000 0.322 8 W C -0.736 175.746 176.519 -0.063 0.000 1.342 8 W CA 0.772 58.012 57.345 -0.176 0.000 1.218 8 W CB 0.801 30.217 29.460 -0.072 0.000 1.205 8 W HN 0.739 8.763 8.180 -0.261 0.000 0.551 9 T N 4.831 118.990 114.554 -0.658 0.000 3.397 9 T HA 0.120 4.330 4.350 -0.234 0.000 0.233 9 T C -0.225 174.106 174.700 -0.616 0.000 0.969 9 T CA -0.210 61.609 62.100 -0.469 0.000 1.316 9 T CB 1.837 70.504 68.868 -0.335 0.000 1.175 9 T HN -0.387 7.283 8.240 -0.950 0.000 0.381 10 N N -0.771 117.445 118.700 -0.807 0.000 2.610 10 N HA 0.177 4.729 4.740 -0.313 0.000 0.264 10 N C -0.585 174.516 175.510 -0.681 0.000 1.348 10 N CA -0.939 51.762 53.050 -0.582 0.000 0.819 10 N CB 2.921 41.139 38.487 -0.449 0.000 1.521 10 N HN -0.523 7.359 8.380 -0.831 0.000 0.497 11 Y N -2.289 117.920 120.300 -0.153 0.000 2.373 11 Y HA -0.070 4.498 4.550 0.030 0.000 0.293 11 Y C 0.337 176.217 175.900 -0.034 0.000 1.129 11 Y CA 1.717 59.834 58.100 0.029 0.000 1.226 11 Y CB -0.354 38.245 38.460 0.232 0.000 1.000 11 Y HN 0.452 8.633 8.280 -0.165 0.000 0.549 12 L N -3.161 117.778 121.223 -0.475 0.000 2.072 12 L HA -0.196 4.101 4.340 -0.072 0.000 0.205 12 L C 1.051 177.809 176.870 -0.186 0.000 1.079 12 L CA 1.874 56.555 54.840 -0.266 0.000 0.752 12 L CB 0.048 41.885 42.059 -0.371 0.000 0.906 12 L HN -0.004 8.004 8.230 -0.981 -0.367 0.436 13 T N -7.797 106.593 114.554 -0.273 0.000 3.014 13 T HA -0.097 4.153 4.350 -0.167 0.000 0.263 13 T C 1.198 175.785 174.700 -0.188 0.000 1.078 13 T CA 0.657 62.621 62.100 -0.226 0.000 1.135 13 T CB 1.480 70.187 68.868 -0.269 0.000 0.895 13 T HN -0.490 7.522 8.240 -0.380 0.000 0.480 14 G N 2.264 110.910 108.800 -0.257 0.000 2.866 14 G HA2 -0.312 3.602 3.960 -0.076 0.000 0.274 14 G HA3 -0.312 3.707 3.960 0.099 0.000 0.274 14 G C -2.178 172.702 174.900 -0.034 0.000 1.413 14 G CA 0.134 45.182 45.100 -0.086 0.000 0.997 14 G HN 0.300 8.249 8.290 -0.396 0.103 0.559 15 W N 1.681 122.993 121.300 0.019 0.000 2.915 15 W HA 0.566 5.386 4.660 0.080 -0.113 0.337 15 W C -2.360 174.210 176.519 0.085 0.000 1.102 15 W CA -2.564 54.883 57.345 0.171 0.000 1.224 15 W CB 2.171 31.955 29.460 0.540 0.000 1.416 15 W HN -0.386 7.932 8.180 0.231 0.000 0.503 16 Q N 2.846 122.530 119.800 -0.193 0.000 2.292 16 Q HA 0.508 4.354 4.340 -0.824 0.000 0.270 16 Q C -2.258 173.583 176.000 -0.264 0.000 1.024 16 Q CA -3.393 52.136 55.803 -0.457 0.000 0.768 16 Q CB 3.330 31.918 28.738 -0.250 0.000 1.250 16 Q HN 0.234 8.555 8.270 0.085 0.000 0.447 17 P HA 0.333 5.195 4.420 0.386 -0.210 0.271 17 P C -0.626 176.738 177.300 0.106 0.000 1.220 17 P CA -0.306 62.820 63.100 0.044 0.000 0.768 17 P CB 0.550 32.270 31.700 0.034 0.000 0.848 18 R N 3.756 124.392 120.500 0.227 0.000 2.807 18 R HA 0.336 4.729 4.340 0.088 0.000 0.276 18 R C -1.923 174.436 176.300 0.098 0.000 0.979 18 R CA -2.440 53.721 56.100 0.101 0.000 0.928 18 R CB 3.927 34.210 30.300 -0.028 0.000 1.191 18 R HN 0.266 8.752 8.270 0.361 0.000 0.471 19 W N 4.465 125.653 121.300 -0.187 0.000 2.338 19 W HA 0.282 5.188 4.660 0.167 -0.146 0.307 19 W C -2.114 174.278 176.519 -0.212 0.000 1.167 19 W CA -0.819 56.513 57.345 -0.021 0.000 1.208 19 W CB 1.969 31.475 29.460 0.077 0.000 1.228 19 W HN -0.224 8.021 8.180 0.109 0.000 0.499 20 F N 5.789 125.684 119.950 -0.092 0.000 2.565 20 F HA 0.921 5.800 4.527 0.225 -0.217 0.313 20 F C -1.324 174.579 175.800 0.172 0.000 1.091 20 F CA -1.699 56.348 58.000 0.079 0.000 0.915 20 F CB 3.995 42.924 39.000 -0.120 0.000 1.208 20 F HN 0.782 8.921 8.300 -0.268 0.000 0.453 21 V N -3.772 116.430 119.914 0.480 0.000 2.709 21 V HA 0.772 5.227 4.120 0.341 -0.131 0.308 21 V C -2.336 173.981 176.094 0.371 0.000 1.062 21 V CA -2.620 59.917 62.300 0.397 0.000 0.901 21 V CB 4.008 36.056 31.823 0.376 0.000 1.003 21 V HN 0.911 9.397 8.190 0.493 0.000 0.425 22 L N 6.024 127.426 121.223 0.298 0.000 2.265 22 L HA 0.746 5.389 4.340 0.221 -0.170 0.289 22 L C -2.019 174.954 176.870 0.171 0.000 1.033 22 L CA -1.571 53.400 54.840 0.219 0.000 0.814 22 L CB 0.920 43.087 42.059 0.180 0.000 1.203 22 L HN 0.947 9.197 8.230 0.225 0.116 0.423 23 D N 5.301 125.793 120.400 0.153 0.000 2.990 23 D HA 0.348 5.026 4.640 0.064 0.000 0.227 23 D C -0.544 175.796 176.300 0.066 0.000 1.249 23 D CA -0.504 53.587 54.000 0.150 0.000 0.891 23 D CB 3.435 44.418 40.800 0.305 0.000 1.647 23 D HN 0.897 9.355 8.370 0.147 0.000 0.530 24 N N 3.329 122.012 118.700 -0.028 0.000 2.714 24 N HA -0.431 4.269 4.740 -0.066 0.000 0.250 24 N C -0.002 175.501 175.510 -0.012 0.000 1.117 24 N CA 1.375 54.414 53.050 -0.018 0.000 0.719 24 N CB -1.166 37.348 38.487 0.045 0.000 1.081 24 N HN 0.997 9.285 8.380 -0.153 0.000 0.557 25 G N -5.718 103.068 108.800 -0.024 0.000 2.159 25 G HA2 -0.489 3.461 3.960 -0.016 0.000 0.256 25 G HA3 -0.489 3.464 3.960 -0.010 0.000 0.256 25 G C -1.720 173.189 174.900 0.016 0.000 0.977 25 G CA 0.220 45.315 45.100 -0.008 0.000 0.652 25 G HN 0.288 8.518 8.290 -0.047 0.032 0.531 26 I N -0.834 119.757 120.570 0.035 0.000 2.474 26 I HA 0.444 4.634 4.170 0.034 0.000 0.294 26 I C -2.130 174.035 176.117 0.080 0.000 1.005 26 I CA -2.674 58.654 61.300 0.047 0.000 1.113 26 I CB 1.400 39.427 38.000 0.045 0.000 1.289 26 I HN -0.032 8.005 8.210 0.039 0.197 0.436 27 L N 8.709 129.977 121.223 0.075 0.000 2.277 27 L HA 0.659 5.281 4.340 0.183 -0.173 0.284 27 L C -1.608 175.340 176.870 0.129 0.000 1.028 27 L CA -1.970 52.946 54.840 0.127 0.000 0.835 27 L CB 1.336 43.442 42.059 0.079 0.000 1.215 27 L HN 0.970 9.228 8.230 0.045 0.000 0.425 28 S N 6.909 122.701 115.700 0.152 0.000 2.549 28 S HA 0.678 5.051 4.470 -0.163 0.000 0.297 28 S C -1.494 173.076 174.600 -0.049 0.000 1.115 28 S CA -1.581 56.582 58.200 -0.061 0.000 1.059 28 S CB 2.389 65.516 63.200 -0.122 0.000 1.046 28 S HN 0.809 9.257 8.310 0.230 0.000 0.506 29 Y N -1.757 118.326 120.300 -0.361 0.000 2.429 29 Y HA 0.941 5.389 4.550 -0.491 -0.192 0.342 29 Y C -2.249 173.252 175.900 -0.665 0.000 1.004 29 Y CA -2.626 55.167 58.100 -0.511 0.000 1.075 29 Y CB 2.181 40.333 38.460 -0.513 0.000 1.214 29 Y HN -0.432 7.196 8.280 -1.087 0.000 0.455 30 Y N -1.542 118.770 120.300 0.020 0.000 2.609 30 Y HA 0.207 4.765 4.550 0.013 0.000 0.342 30 Y C -0.717 175.213 175.900 0.050 0.000 1.058 30 Y CA -0.958 57.172 58.100 0.050 0.000 1.055 30 Y CB 4.013 42.524 38.460 0.085 0.000 1.292 30 Y HN 0.438 8.652 8.280 0.066 0.106 0.476 31 D N -0.012 120.500 120.400 0.185 0.000 2.149 31 D HA -0.173 4.512 4.640 0.075 0.000 0.201 31 D C -0.483 175.851 176.300 0.056 0.000 0.972 31 D CA 2.093 56.147 54.000 0.089 0.000 0.835 31 D CB 1.006 41.836 40.800 0.049 0.000 0.966 31 D HN 0.458 9.390 8.370 0.208 -0.437 0.476 32 S N -6.215 109.481 115.700 -0.007 0.000 2.672 32 S HA 0.104 4.486 4.470 -0.148 0.000 0.271 32 S C -1.025 173.273 174.600 -0.503 0.000 1.171 32 S CA -0.577 57.506 58.200 -0.196 0.000 0.817 32 S CB 2.239 65.338 63.200 -0.169 0.000 1.150 32 S HN -0.936 7.391 8.310 0.027 0.000 0.478 33 Q N 0.631 119.927 119.800 -0.840 0.000 2.079 33 Q HA -0.254 3.284 4.340 -1.336 0.000 0.200 33 Q C 1.666 177.363 176.000 -0.504 0.000 0.974 33 Q CA 3.791 59.010 55.803 -0.975 0.000 0.840 33 Q CB 0.057 28.225 28.738 -0.950 0.000 0.898 33 Q HN 0.376 8.198 8.270 -0.746 0.000 0.430 34 D N -2.391 117.801 120.400 -0.347 0.000 2.178 34 D HA -0.233 4.280 4.640 -0.211 0.000 0.201 34 D C 2.128 178.313 176.300 -0.192 0.000 0.980 34 D CA 3.027 56.893 54.000 -0.224 0.000 0.842 34 D CB -0.642 40.062 40.800 -0.160 0.000 0.948 34 D HN 0.135 8.297 8.370 -0.347 0.000 0.472 35 D N -2.415 117.875 120.400 -0.183 0.000 2.264 35 D HA -0.188 4.419 4.640 -0.056 0.000 0.208 35 D C 1.685 177.910 176.300 -0.125 0.000 0.966 35 D CA 2.128 56.077 54.000 -0.085 0.000 0.864 35 D CB -0.185 40.617 40.800 0.003 0.000 0.933 35 D HN 0.176 8.291 8.370 -0.217 0.126 0.499 36 V N -1.087 118.583 119.914 -0.407 0.000 2.407 36 V HA -0.382 2.689 4.120 -1.749 0.000 0.248 36 V C 2.086 177.938 176.094 -0.402 0.000 1.055 36 V CA 3.570 65.344 62.300 -0.877 0.000 1.049 36 V CB -0.635 30.669 31.823 -0.865 0.000 0.662 36 V HN -0.404 7.385 8.190 -0.409 0.156 0.455 37 C N -2.122 117.032 119.300 -0.244 0.000 2.448 37 C HA -0.233 4.147 4.460 -0.134 0.000 0.280 37 C C 0.445 175.389 174.990 -0.075 0.000 1.398 37 C CA 2.412 61.346 59.018 -0.140 0.000 1.774 37 C CB -0.260 27.406 27.740 -0.122 0.000 1.888 37 C HN -0.512 7.449 8.230 -0.252 0.118 0.519 38 K N -2.246 118.120 120.400 -0.056 0.000 2.288 38 K HA -0.036 4.271 4.320 -0.021 0.000 0.201 38 K C 0.626 177.238 176.600 0.019 0.000 1.048 38 K CA -0.350 55.929 56.287 -0.013 0.000 0.956 38 K CB -0.048 32.452 32.500 -0.000 0.000 0.746 38 K HN -0.590 7.461 8.250 -0.081 0.150 0.461 39 G N 0.004 108.836 108.800 0.053 0.000 3.226 39 G HA2 -0.170 3.848 3.960 0.096 0.000 0.685 39 G HA3 -0.170 3.824 3.960 0.056 0.000 0.685 39 G C -0.689 174.310 174.900 0.165 0.000 1.207 39 G CA -0.583 44.573 45.100 0.093 0.000 0.877 39 G HN -0.672 7.598 8.290 0.035 0.040 0.585 40 S N 2.511 118.346 115.700 0.225 0.000 2.546 40 S HA -0.136 4.398 4.470 0.108 0.000 0.290 40 S C 0.487 175.045 174.600 -0.070 0.000 1.290 40 S CA 0.683 58.923 58.200 0.067 0.000 1.069 40 S CB 0.459 63.616 63.200 -0.072 0.000 0.846 40 S HN 0.178 8.620 8.310 0.220 0.000 0.495 41 K N 5.185 125.495 120.400 -0.151 0.000 2.323 41 K HA 0.161 4.451 4.320 -0.049 0.000 0.197 41 K C -0.024 176.483 176.600 -0.154 0.000 1.043 41 K CA 0.059 56.286 56.287 -0.101 0.000 0.997 41 K CB 0.639 33.116 32.500 -0.039 0.000 0.807 41 K HN 0.588 8.704 8.250 -0.223 0.000 0.497 42 G N -1.916 106.648 108.800 -0.392 0.000 2.698 42 G HA2 0.295 4.143 3.960 -0.186 0.000 0.293 42 G HA3 0.295 4.095 3.960 -0.267 0.000 0.293 42 G C -2.477 171.920 174.900 -0.838 0.000 1.437 42 G CA 0.333 45.176 45.100 -0.428 0.000 0.852 42 G HN -0.318 7.598 8.290 -0.570 0.032 0.499 43 S N -1.429 114.030 115.700 -0.401 0.000 2.596 43 S HA 0.264 4.430 4.470 -0.507 0.000 0.270 43 S C -1.497 173.102 174.600 -0.001 0.000 1.155 43 S CA -0.746 57.283 58.200 -0.285 0.000 0.827 43 S CB 3.777 66.871 63.200 -0.178 0.000 1.130 43 S HN 0.013 8.239 8.310 -0.141 0.000 0.467 44 I N 2.241 122.823 120.570 0.020 0.000 2.355 44 I HA 0.082 4.260 4.170 0.013 0.000 0.288 44 I C -1.974 174.146 176.117 0.005 0.000 0.999 44 I CA -0.390 60.909 61.300 -0.001 0.000 1.163 44 I CB 2.326 40.270 38.000 -0.094 0.000 1.316 44 I HN 1.028 9.128 8.210 0.011 0.117 0.454 45 K N 8.662 129.071 120.400 0.014 0.000 2.219 45 K HA 0.154 4.484 4.320 0.017 0.000 0.280 45 K C 0.497 177.106 176.600 0.015 0.000 1.104 45 K CA -0.444 55.853 56.287 0.017 0.000 0.925 45 K CB 0.014 32.527 32.500 0.022 0.000 1.261 45 K HN 0.513 8.776 8.250 0.022 0.000 0.445 46 M N 5.759 125.366 119.600 0.012 0.000 2.195 46 M HA -0.296 4.186 4.480 0.003 0.000 0.260 46 M C 2.121 178.426 176.300 0.009 0.000 1.066 46 M CA 2.337 57.642 55.300 0.008 0.000 1.089 46 M CB -1.388 31.218 32.600 0.010 0.000 1.377 46 M HN 0.386 8.686 8.290 0.016 0.000 0.411 47 A N -1.504 121.322 122.820 0.010 0.000 2.172 47 A HA -0.137 4.187 4.320 0.006 0.000 0.216 47 A C 0.380 177.972 177.584 0.013 0.000 1.154 47 A CA 2.402 54.444 52.037 0.009 0.000 0.701 47 A CB -0.726 18.279 19.000 0.008 0.000 0.789 47 A HN -0.048 8.087 8.150 0.011 0.022 0.465 48 V N -6.521 113.404 119.914 0.018 0.000 3.398 48 V HA 0.318 4.451 4.120 0.021 0.000 0.298 48 V C -2.425 173.687 176.094 0.030 0.000 1.496 48 V CA -1.296 61.019 62.300 0.024 0.000 1.044 48 V CB 1.216 33.055 31.823 0.028 0.000 0.880 48 V HN 0.260 8.268 8.190 0.018 0.192 0.443 49 C N -0.090 119.225 119.300 0.025 0.000 2.408 49 C HA 0.406 5.037 4.460 0.042 -0.146 0.321 49 C C -1.408 173.593 174.990 0.019 0.000 1.245 49 C CA -1.321 57.714 59.018 0.029 0.000 1.523 49 C CB 3.220 30.972 27.740 0.020 0.000 2.178 49 C HN -0.502 7.587 8.230 0.018 0.152 0.488 50 E N 3.697 123.912 120.200 0.025 0.000 2.259 50 E HA 0.141 4.497 4.350 0.011 0.000 0.281 50 E C -1.594 175.010 176.600 0.006 0.000 1.027 50 E CA -0.779 55.631 56.400 0.017 0.000 0.838 50 E CB 2.004 31.719 29.700 0.024 0.000 1.066 50 E HN 0.726 9.018 8.360 0.038 0.091 0.401 51 I N 5.872 126.438 120.570 -0.006 0.000 2.304 51 I HA 0.403 4.756 4.170 -0.038 -0.206 0.291 51 I C -1.057 175.053 176.117 -0.013 0.000 1.018 51 I CA -2.341 58.945 61.300 -0.024 0.000 1.260 51 I CB 1.376 39.358 38.000 -0.030 0.000 1.390 51 I HN 0.450 8.658 8.210 -0.004 0.000 0.475 52 K N 10.021 130.414 120.400 -0.012 0.000 2.273 52 K HA 0.122 4.455 4.320 0.021 0.000 0.287 52 K C -1.035 175.572 176.600 0.012 0.000 1.089 52 K CA -1.720 54.575 56.287 0.013 0.000 0.909 52 K CB -0.993 31.527 32.500 0.033 0.000 1.123 52 K HN 0.838 8.955 8.250 -0.027 0.117 0.473 53 V N 5.317 125.244 119.914 0.022 0.000 2.525 53 V HA 0.273 4.414 4.120 0.035 0.000 0.299 53 V C -0.832 175.289 176.094 0.046 0.000 1.034 53 V CA -0.790 61.527 62.300 0.028 0.000 0.863 53 V CB 3.134 34.959 31.823 0.005 0.000 0.999 53 V HN 0.192 8.392 8.190 0.017 0.000 0.423 54 H N 8.977 128.044 119.070 -0.006 0.000 2.607 54 H HA 0.328 4.882 4.556 -0.002 0.000 0.293 54 H C 0.416 175.742 175.328 -0.004 0.000 1.262 54 H CA 1.217 57.263 56.048 -0.003 0.000 1.854 54 H CB 1.686 31.448 29.762 -0.001 0.000 1.508 54 H HN 0.588 8.958 8.280 0.150 0.000 0.613 55 S N -1.207 114.648 115.700 0.257 0.000 3.552 55 S HA 0.009 4.521 4.470 0.070 0.000 0.251 55 S C -0.521 174.132 174.600 0.088 0.000 1.119 55 S CA -0.014 58.276 58.200 0.149 0.000 0.830 55 S CB 1.032 64.366 63.200 0.224 0.000 0.946 55 S HN -0.323 8.174 8.310 0.313 0.000 0.470 56 A N 4.075 126.944 122.820 0.081 0.000 2.553 56 A HA -0.157 4.180 4.320 0.029 0.000 0.258 56 A C -1.454 176.145 177.584 0.025 0.000 1.069 56 A CA 0.376 52.434 52.037 0.035 0.000 0.767 56 A CB 0.232 19.239 19.000 0.012 0.000 0.997 56 A HN 0.101 8.315 8.150 0.106 0.000 0.512 57 D N 4.119 124.529 120.400 0.018 0.000 2.383 57 D HA -0.108 4.541 4.640 0.015 0.000 0.245 57 D C -1.220 175.083 176.300 0.005 0.000 1.263 57 D CA 0.736 54.743 54.000 0.012 0.000 0.936 57 D CB -0.577 40.230 40.800 0.010 0.000 1.053 57 D HN 0.107 8.487 8.370 0.017 0.000 0.507 58 N N 3.108 121.808 118.700 0.001 0.000 3.046 58 N HA 0.038 4.773 4.740 -0.008 0.000 0.243 58 N C -0.206 175.293 175.510 -0.018 0.000 1.452 58 N CA -0.376 52.669 53.050 -0.009 0.000 0.882 58 N CB 2.369 40.848 38.487 -0.014 0.000 1.425 58 N HN -0.468 7.915 8.380 0.004 0.000 0.517 59 T N -3.441 111.094 114.554 -0.031 0.000 3.077 59 T HA -0.308 4.028 4.350 -0.023 0.000 0.269 59 T C -0.121 174.528 174.700 -0.085 0.000 1.146 59 T CA 2.141 64.213 62.100 -0.047 0.000 1.091 59 T CB -0.208 68.619 68.868 -0.068 0.000 0.892 59 T HN 0.239 8.458 8.240 -0.035 0.000 0.533 60 R N 0.778 121.232 120.500 -0.077 0.000 2.196 60 R HA 0.291 4.505 4.340 -0.209 0.000 0.340 60 R C -0.681 175.506 176.300 -0.188 0.000 1.043 60 R CA -0.971 55.055 56.100 -0.124 0.000 0.883 60 R CB -0.375 29.941 30.300 0.027 0.000 1.078 60 R HN -0.925 7.216 8.270 -0.045 0.102 0.462 61 M N 3.432 122.802 119.600 -0.385 0.000 2.619 61 M HA 0.453 4.824 4.480 -0.180 0.000 0.297 61 M C -1.659 174.353 176.300 -0.480 0.000 1.229 61 M CA -0.933 54.179 55.300 -0.313 0.000 0.860 61 M CB 5.235 37.700 32.600 -0.226 0.000 1.741 61 M HN 0.291 8.255 8.290 -0.542 0.000 0.462 62 E N 1.457 121.521 120.200 -0.227 0.000 2.248 62 E HA 0.482 4.716 4.350 -0.194 0.000 0.267 62 E C -2.321 174.244 176.600 -0.057 0.000 0.877 62 E CA -1.387 54.946 56.400 -0.111 0.000 0.759 62 E CB 3.983 33.729 29.700 0.076 0.000 1.182 62 E HN 0.117 8.396 8.360 -0.134 0.000 0.418 63 L N 5.121 126.337 121.223 -0.013 0.000 2.305 63 L HA 0.856 5.411 4.340 -0.010 -0.221 0.284 63 L C -1.957 174.987 176.870 0.124 0.000 1.013 63 L CA -1.421 53.432 54.840 0.021 0.000 0.819 63 L CB 1.913 43.949 42.059 -0.038 0.000 1.227 63 L HN 1.016 9.153 8.230 0.014 0.101 0.417 64 I N 6.441 127.069 120.570 0.097 0.000 2.439 64 I HA 0.428 4.699 4.170 0.168 0.000 0.285 64 I C -2.919 173.264 176.117 0.109 0.000 1.021 64 I CA -1.683 59.689 61.300 0.121 0.000 1.091 64 I CB 3.171 41.224 38.000 0.088 0.000 1.242 64 I HN 0.846 9.091 8.210 0.058 0.000 0.439 65 I N 9.678 130.336 120.570 0.148 0.000 2.439 65 I HA 0.710 4.931 4.170 0.086 0.000 0.283 65 I C -2.563 173.622 176.117 0.114 0.000 1.023 65 I CA -4.932 56.441 61.300 0.120 0.000 1.100 65 I CB 2.578 40.658 38.000 0.133 0.000 1.238 65 I HN 0.263 8.595 8.210 0.203 0.000 0.445 66 P HA 0.090 4.747 4.420 0.063 -0.199 0.260 66 P C -0.240 177.099 177.300 0.066 0.000 1.207 66 P CA 0.279 63.417 63.100 0.065 0.000 0.780 66 P CB -0.684 31.045 31.700 0.048 0.000 0.789 67 G N 6.137 114.975 108.800 0.063 0.000 3.131 67 G HA2 -0.237 3.748 3.960 0.041 0.000 0.198 67 G HA3 -0.237 3.760 3.960 0.061 0.000 0.198 67 G C 0.067 175.006 174.900 0.065 0.000 1.435 67 G CA 0.197 45.331 45.100 0.057 0.000 1.016 67 G HN 0.127 8.720 8.290 0.061 -0.266 0.499 68 E N 1.749 122.012 120.200 0.106 0.000 2.075 68 E HA -0.005 4.390 4.350 0.074 0.000 0.193 68 E C 0.245 176.908 176.600 0.104 0.000 0.950 68 E CA -0.103 56.372 56.400 0.125 0.000 0.859 68 E CB 0.700 30.538 29.700 0.229 0.000 0.846 68 E HN -0.105 8.329 8.360 0.124 0.000 0.467 69 Q N -1.729 118.207 119.800 0.228 0.000 0.831 69 Q HA -0.446 4.130 4.340 0.394 0.000 0.385 69 Q C -0.898 175.105 176.000 0.004 0.000 1.056 69 Q CA 1.249 57.182 55.803 0.218 0.000 0.406 69 Q CB -1.287 27.538 28.738 0.145 0.000 5.334 69 Q HN -0.186 8.280 8.270 0.328 0.000 0.421 70 H N -1.929 117.100 119.070 -0.067 0.000 2.886 70 H HA -0.260 4.273 4.556 -0.039 0.000 0.294 70 H C -1.431 173.744 175.328 -0.255 0.000 1.246 70 H CA 0.839 56.800 56.048 -0.146 0.000 1.142 70 H CB -0.475 29.174 29.762 -0.189 0.000 1.358 70 H HN 0.251 8.626 8.280 0.158 0.000 0.406 71 F N 0.474 120.410 119.950 -0.023 0.000 2.361 71 F HA 0.177 4.663 4.527 -0.069 0.000 0.364 71 F C -2.031 173.730 175.800 -0.064 0.000 1.120 71 F CA -1.555 56.405 58.000 -0.067 0.000 1.102 71 F CB 0.390 39.344 39.000 -0.076 0.000 1.183 71 F HN -0.562 7.836 8.300 0.190 0.016 0.476 72 Y N 5.705 125.960 120.300 -0.075 0.000 2.328 72 Y HA 0.166 4.676 4.550 -0.066 0.000 0.337 72 Y C -2.072 173.770 175.900 -0.097 0.000 1.008 72 Y CA -0.698 57.352 58.100 -0.084 0.000 1.129 72 Y CB 2.312 40.721 38.460 -0.086 0.000 1.185 72 Y HN 0.400 8.731 8.280 0.085 0.000 0.476 73 M N 6.550 125.867 119.600 -0.472 0.000 2.393 73 M HA 0.585 5.068 4.480 -0.293 -0.178 0.316 73 M C -1.929 174.144 176.300 -0.379 0.000 1.087 73 M CA -1.074 53.970 55.300 -0.426 0.000 0.937 73 M CB 4.200 36.431 32.600 -0.616 0.000 1.668 73 M HN 0.180 8.044 8.290 -0.710 0.000 0.438 74 K N 2.738 123.074 120.400 -0.106 0.000 2.565 74 K HA 0.915 5.392 4.320 -0.171 -0.260 0.249 74 K C -1.635 174.940 176.600 -0.041 0.000 0.958 74 K CA -1.374 54.880 56.287 -0.054 0.000 0.806 74 K CB 4.323 36.878 32.500 0.092 0.000 1.194 74 K HN -0.021 8.295 8.250 -0.021 -0.078 0.434 75 A N 6.480 129.263 122.820 -0.062 0.000 2.250 75 A HA 0.278 4.631 4.320 0.055 0.000 0.283 75 A C 0.301 177.901 177.584 0.027 0.000 1.206 75 A CA -1.088 50.971 52.037 0.036 0.000 0.840 75 A CB 1.195 20.287 19.000 0.153 0.000 1.220 75 A HN -0.364 7.738 8.150 -0.080 0.000 0.505 76 V N -1.426 118.536 119.914 0.080 0.000 2.237 76 V HA -0.379 3.746 4.120 0.009 0.000 0.245 76 V C -0.455 175.641 176.094 0.003 0.000 1.046 76 V CA 3.092 65.418 62.300 0.042 0.000 1.007 76 V CB 0.191 32.064 31.823 0.084 0.000 0.638 76 V HN 0.301 8.578 8.190 0.145 0.000 0.445 77 N N -5.455 113.260 118.700 0.025 0.000 2.697 77 N HA 0.067 4.797 4.740 -0.016 0.000 0.272 77 N C 0.151 175.672 175.510 0.018 0.000 1.381 77 N CA -1.491 51.563 53.050 0.007 0.000 0.797 77 N CB 0.700 39.192 38.487 0.008 0.000 1.523 77 N HN -0.730 7.682 8.380 0.054 0.000 0.518 78 A N 0.342 123.166 122.820 0.006 0.000 1.948 78 A HA -0.433 3.893 4.320 0.010 0.000 0.220 78 A C 1.053 178.652 177.584 0.024 0.000 1.177 78 A CA 3.356 55.399 52.037 0.011 0.000 0.636 78 A CB -0.481 18.521 19.000 0.003 0.000 0.815 78 A HN 0.680 8.828 8.150 -0.003 0.000 0.449 79 A N -1.523 121.310 122.820 0.021 0.000 1.877 79 A HA -0.285 4.043 4.320 0.014 0.000 0.216 79 A C 2.451 180.053 177.584 0.031 0.000 1.186 79 A CA 2.787 54.836 52.037 0.019 0.000 0.620 79 A CB -1.009 17.999 19.000 0.013 0.000 0.822 79 A HN -0.237 7.965 8.150 0.016 -0.042 0.443 80 E N -2.113 118.117 120.200 0.052 0.000 2.077 80 E HA -0.406 3.969 4.350 0.042 0.000 0.193 80 E C 2.440 179.144 176.600 0.173 0.000 0.989 80 E CA 2.778 59.232 56.400 0.089 0.000 0.800 80 E CB -0.493 29.281 29.700 0.123 0.000 0.746 80 E HN 0.121 8.916 8.360 0.047 -0.407 0.452 81 R N -0.666 119.926 120.500 0.153 0.000 2.105 81 R HA -0.342 4.160 4.340 0.271 0.000 0.239 81 R C 2.194 178.578 176.300 0.141 0.000 1.135 81 R CA 3.091 59.291 56.100 0.167 0.000 0.967 81 R CB -0.484 29.853 30.300 0.061 0.000 0.861 81 R HN 0.400 8.552 8.270 0.099 0.177 0.442 82 Q N -0.854 118.988 119.800 0.071 0.000 2.170 82 Q HA -0.234 4.129 4.340 0.039 0.000 0.203 82 Q C 2.449 178.456 176.000 0.012 0.000 0.976 82 Q CA 2.730 58.555 55.803 0.036 0.000 0.858 82 Q CB -0.664 28.082 28.738 0.013 0.000 0.907 82 Q HN 0.091 8.270 8.270 0.058 0.125 0.433 83 R N -0.350 120.134 120.500 -0.025 0.000 2.073 83 R HA -0.341 3.928 4.340 -0.120 0.000 0.234 83 R C 2.537 178.724 176.300 -0.189 0.000 1.134 83 R CA 3.488 59.500 56.100 -0.146 0.000 0.952 83 R CB -0.322 29.825 30.300 -0.255 0.000 0.850 83 R HN -0.603 7.553 8.270 -0.000 0.114 0.433 84 W N -1.689 119.585 121.300 -0.042 0.000 2.388 84 W HA -0.258 4.370 4.660 -0.052 0.000 0.294 84 W C 2.232 178.717 176.519 -0.057 0.000 1.212 84 W CA 3.107 60.418 57.345 -0.057 0.000 1.271 84 W CB -0.148 29.264 29.460 -0.081 0.000 1.126 84 W HN -0.560 7.666 8.180 0.077 0.000 0.535 85 L N -1.232 120.086 121.223 0.159 0.000 2.131 85 L HA -0.360 4.026 4.340 0.076 0.000 0.210 85 L C 2.424 179.312 176.870 0.031 0.000 1.092 85 L CA 3.675 58.560 54.840 0.074 0.000 0.759 85 L CB -0.639 41.448 42.059 0.047 0.000 0.903 85 L HN 0.306 8.453 8.230 0.167 0.184 0.435 86 V N 0.168 120.085 119.914 0.004 0.000 2.261 86 V HA -0.552 3.557 4.120 -0.019 0.000 0.246 86 V C 1.564 177.643 176.094 -0.026 0.000 1.047 86 V CA 4.665 66.951 62.300 -0.023 0.000 1.015 86 V CB -0.438 31.355 31.823 -0.050 0.000 0.642 86 V HN 0.038 8.113 8.190 0.001 0.115 0.446 87 A N -1.469 121.334 122.820 -0.028 0.000 1.854 87 A HA -0.159 4.130 4.320 -0.052 0.000 0.214 87 A C 2.377 179.971 177.584 0.016 0.000 1.192 87 A CA 2.913 54.936 52.037 -0.024 0.000 0.611 87 A CB -0.358 18.621 19.000 -0.034 0.000 0.832 87 A HN -0.762 7.364 8.150 -0.039 0.000 0.442 88 L N -4.345 116.918 121.223 0.067 0.000 2.072 88 L HA -0.249 4.120 4.340 0.049 0.000 0.205 88 L C 2.361 179.244 176.870 0.023 0.000 1.079 88 L CA 2.428 57.303 54.840 0.059 0.000 0.752 88 L CB -0.262 41.850 42.059 0.087 0.000 0.906 88 L HN 0.659 8.842 8.230 0.103 0.109 0.436 89 G N -2.987 105.825 108.800 0.021 0.000 2.432 89 G HA2 -0.336 3.625 3.960 0.001 0.000 0.219 89 G HA3 -0.336 3.714 3.960 0.004 -0.088 0.219 89 G C 1.199 176.095 174.900 -0.007 0.000 1.135 89 G CA 2.086 47.188 45.100 0.004 0.000 0.767 89 G HN 0.037 8.218 8.290 0.034 0.129 0.550 90 S N -0.351 115.343 115.700 -0.011 0.000 2.423 90 S HA -0.153 4.306 4.470 -0.020 0.000 0.231 90 S C 1.141 175.731 174.600 -0.018 0.000 1.014 90 S CA 2.162 60.351 58.200 -0.019 0.000 0.965 90 S CB -0.379 62.804 63.200 -0.028 0.000 0.785 90 S HN -0.569 7.718 8.310 -0.008 0.019 0.495 91 S N 0.453 116.145 115.700 -0.013 0.000 2.368 91 S HA -0.163 4.299 4.470 -0.014 0.000 0.224 91 S C 0.869 175.464 174.600 -0.008 0.000 1.029 91 S CA 2.229 60.423 58.200 -0.010 0.000 0.988 91 S CB 0.332 63.530 63.200 -0.004 0.000 0.838 91 S HN -0.440 7.729 8.310 -0.008 0.136 0.462 92 K N -0.102 120.293 120.400 -0.008 0.000 2.032 92 K HA -0.323 3.994 4.320 -0.005 0.000 0.209 92 K C 0.680 177.273 176.600 -0.013 0.000 1.048 92 K CA 2.262 58.544 56.287 -0.009 0.000 0.927 92 K CB 0.317 32.811 32.500 -0.010 0.000 0.712 92 K HN -0.686 7.482 8.250 -0.006 0.078 0.441 93 A N -1.037 121.773 122.820 -0.017 0.000 2.489 93 A HA -0.080 4.227 4.320 -0.022 0.000 0.289 93 A C -0.990 176.584 177.584 -0.016 0.000 1.216 93 A CA 0.796 52.821 52.037 -0.019 0.000 0.883 93 A CB -1.051 17.936 19.000 -0.022 0.000 1.110 93 A HN -0.565 7.575 8.150 -0.016 0.000 0.523 94 S N 1.139 116.830 115.700 -0.014 0.000 3.829 94 S HA -0.291 4.173 4.470 -0.010 0.000 0.461 94 S C -0.827 173.768 174.600 -0.008 0.000 0.849 94 S CA 0.694 58.888 58.200 -0.011 0.000 1.323 94 S CB -1.574 61.619 63.200 -0.012 0.000 0.872 94 S HN 0.123 8.424 8.310 -0.015 0.000 0.613 95 L N 0.981 122.201 121.223 -0.006 0.000 2.375 95 L HA 0.248 4.585 4.340 -0.005 0.000 0.268 95 L C 0.281 177.151 176.870 -0.000 0.000 1.058 95 L CA -0.703 54.136 54.840 -0.003 0.000 0.803 95 L CB 1.701 43.760 42.059 -0.001 0.000 1.212 95 L HN -0.494 7.733 8.230 -0.006 0.000 0.451 96 T N -0.947 113.607 114.554 0.002 0.000 2.828 96 T HA 0.015 4.367 4.350 0.002 0.000 0.290 96 T C -0.019 174.685 174.700 0.007 0.000 1.019 96 T CA -0.189 61.913 62.100 0.004 0.000 1.031 96 T CB 0.789 69.659 68.868 0.004 0.000 1.001 96 T HN 0.037 8.278 8.240 0.001 0.000 0.531 97 D N -1.238 119.167 120.400 0.007 0.000 9.601 97 D HA -0.224 4.422 4.640 0.009 0.000 0.351 97 D C -0.498 175.808 176.300 0.010 0.000 2.917 97 D CA 0.906 54.912 54.000 0.010 0.000 2.218 97 D CB 0.806 41.614 40.800 0.013 0.000 1.166 97 D HN 0.068 8.442 8.370 0.006 0.000 1.105 98 T N -0.353 114.208 114.554 0.012 0.000 2.751 98 T HA -0.036 4.320 4.350 0.010 0.000 0.290 98 T C -0.085 174.624 174.700 0.015 0.000 0.919 98 T CA 0.666 62.774 62.100 0.012 0.000 1.136 98 T CB 0.050 68.926 68.868 0.013 0.000 0.875 98 T HN -0.005 8.242 8.240 0.013 0.000 0.532 99 R N 6.894 127.402 120.500 0.013 0.000 2.782 99 R HA 0.158 4.510 4.340 0.019 0.000 0.258 99 R C 0.205 176.515 176.300 0.016 0.000 1.055 99 R CA -0.743 55.366 56.100 0.016 0.000 1.065 99 R CB 1.526 31.833 30.300 0.012 0.000 1.172 99 R HN 0.326 8.603 8.270 0.011 0.000 0.510 100 T N 0.000 114.566 114.554 0.020 0.000 3.816 100 T HA 0.000 4.365 4.350 0.025 0.000 0.228 100 T CA 0.000 62.112 62.100 0.021 0.000 1.349 100 T CB 0.000 68.879 68.868 0.019 0.000 0.612 100 T HN 0.000 8.611 8.240 0.022 -0.358 0.658