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 3hsf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARPAFVNKLW SMVNDKSNEK FIHWSTSGES IVVPNRERFV QEVLPKYFKH DATA SEQUENCE SNFASFVRQL NMYGWHKVQD VKSGSMLSNN DSRWEFENER HA 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 A HA 0.000 4.372 4.320 0.086 0.000 0.244 1 A C 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.084 52.037 0.078 0.000 0.836 1 A CB 0.000 19.037 19.000 0.061 0.000 0.831 2 R N 0.331 120.884 120.500 0.088 0.000 2.855 2 R HA -0.086 4.321 4.340 0.112 0.000 0.288 2 R C -2.342 173.995 176.300 0.063 0.000 0.942 2 R CA 0.006 56.159 56.100 0.088 0.000 0.705 2 R CB -1.468 28.879 30.300 0.079 0.000 1.791 2 R HN 0.190 8.520 8.270 0.100 0.000 0.478 3 P HA 0.296 4.740 4.420 0.041 0.000 0.283 3 P C -0.329 176.954 177.300 -0.028 0.000 1.278 3 P CA -1.490 61.607 63.100 -0.004 0.000 0.834 3 P CB 1.904 33.553 31.700 -0.084 0.000 1.150 4 A N -0.457 122.365 122.820 0.003 0.000 2.121 4 A HA -0.221 4.105 4.320 0.010 0.000 0.218 4 A C 2.175 179.739 177.584 -0.034 0.000 1.154 4 A CA 2.366 54.409 52.037 0.010 0.000 0.679 4 A CB -0.304 18.727 19.000 0.052 0.000 0.795 4 A HN 0.440 8.610 8.150 0.034 0.000 0.458 5 F N 0.078 119.857 119.950 -0.284 0.000 2.098 5 F HA -0.218 4.220 4.527 -0.149 0.000 0.294 5 F C 0.801 176.357 175.800 -0.406 0.000 1.107 5 F CA 3.107 60.883 58.000 -0.373 0.000 1.234 5 F CB -0.142 38.377 39.000 -0.801 0.000 1.002 5 F HN -0.319 7.887 8.300 -0.090 0.040 0.472 6 V N -1.691 118.009 119.914 -0.358 0.000 2.626 6 V HA -0.452 3.326 4.120 -0.570 0.000 0.252 6 V C 1.640 177.506 176.094 -0.379 0.000 1.067 6 V CA 3.420 65.482 62.300 -0.397 0.000 1.081 6 V CB -0.580 31.163 31.823 -0.132 0.000 0.686 6 V HN -0.153 7.818 8.190 -0.364 0.000 0.468 7 N N -1.265 117.365 118.700 -0.117 0.000 2.270 7 N HA -0.224 4.761 4.740 0.409 0.000 0.181 7 N C 0.878 176.383 175.510 -0.007 0.000 1.016 7 N CA 2.954 56.063 53.050 0.098 0.000 0.870 7 N CB 0.233 38.770 38.487 0.083 0.000 0.979 7 N HN -0.588 7.606 8.380 -0.121 0.115 0.431 8 K N -1.989 118.301 120.400 -0.183 0.000 2.305 8 K HA -0.065 4.203 4.320 -0.086 0.000 0.199 8 K C 1.562 177.968 176.600 -0.322 0.000 1.047 8 K CA 1.966 58.131 56.287 -0.204 0.000 0.976 8 K CB 0.428 32.785 32.500 -0.238 0.000 0.765 8 K HN -0.575 7.435 8.250 -0.246 0.092 0.474 9 L N 0.603 121.507 121.223 -0.531 0.000 2.201 9 L HA -0.237 3.801 4.340 -0.504 0.000 0.212 9 L C 1.159 177.789 176.870 -0.400 0.000 1.105 9 L CA 2.850 57.329 54.840 -0.602 0.000 0.775 9 L CB -0.267 41.264 42.059 -0.881 0.000 0.913 9 L HN -0.442 7.298 8.230 -0.613 0.122 0.440 10 W N -2.939 118.307 121.300 -0.089 0.000 2.611 10 W HA -0.210 4.493 4.660 0.073 0.000 0.251 10 W C 1.244 177.780 176.519 0.028 0.000 1.265 10 W CA 1.915 59.271 57.345 0.018 0.000 1.295 10 W CB -0.077 29.404 29.460 0.035 0.000 1.129 10 W HN -0.512 7.430 8.180 -0.358 0.024 0.630 11 S N -1.536 114.250 115.700 0.143 0.000 2.514 11 S HA 0.054 4.611 4.470 0.145 0.000 0.223 11 S C 0.795 175.410 174.600 0.025 0.000 1.046 11 S CA 1.157 59.417 58.200 0.099 0.000 0.914 11 S CB 0.662 63.908 63.200 0.077 0.000 0.807 11 S HN -0.578 7.572 8.310 0.026 0.175 0.497 12 M N 1.894 121.423 119.600 -0.118 0.000 2.134 12 M HA -0.238 4.123 4.480 -0.198 0.000 0.262 12 M C 1.031 177.317 176.300 -0.025 0.000 1.076 12 M CA 3.530 58.700 55.300 -0.217 0.000 1.143 12 M CB 0.875 33.178 32.600 -0.495 0.000 1.346 12 M HN -0.805 7.384 8.290 -0.168 0.000 0.421 13 V N -3.274 116.638 119.914 -0.003 0.000 2.867 13 V HA -0.456 3.706 4.120 0.071 0.000 0.260 13 V C 1.444 177.707 176.094 0.282 0.000 1.099 13 V CA 1.709 64.084 62.300 0.126 0.000 1.122 13 V CB -0.885 31.003 31.823 0.108 0.000 0.708 13 V HN -0.534 7.610 8.190 -0.077 0.000 0.490 14 N N -1.411 117.424 118.700 0.226 0.000 2.024 14 N HA -0.278 4.554 4.740 0.153 0.000 0.189 14 N C -0.417 175.154 175.510 0.102 0.000 1.095 14 N CA 2.973 56.119 53.050 0.160 0.000 0.890 14 N CB 0.568 39.130 38.487 0.124 0.000 1.050 14 N HN -0.058 8.275 8.380 0.178 0.154 0.429 15 D N -9.292 111.151 120.400 0.071 0.000 4.639 15 D HA 0.070 4.909 4.640 0.076 -0.154 0.187 15 D C -0.921 175.403 176.300 0.040 0.000 1.274 15 D CA 0.246 54.270 54.000 0.041 0.000 0.837 15 D CB -1.110 39.662 40.800 -0.047 0.000 1.427 15 D HN -0.213 8.203 8.370 0.076 0.000 0.875 16 K N 0.610 121.054 120.400 0.074 0.000 2.102 16 K HA -0.069 4.275 4.320 0.039 0.000 0.208 16 K C 1.406 178.060 176.600 0.089 0.000 1.027 16 K CA 2.321 58.648 56.287 0.067 0.000 0.958 16 K CB 0.679 33.225 32.500 0.076 0.000 0.819 16 K HN -0.224 8.082 8.250 0.094 0.000 0.453 17 S N -2.153 113.628 115.700 0.135 0.000 2.446 17 S HA -0.106 4.423 4.470 0.099 0.000 0.225 17 S C -0.352 174.370 174.600 0.202 0.000 1.016 17 S CA 2.129 60.414 58.200 0.142 0.000 0.943 17 S CB 0.562 63.855 63.200 0.155 0.000 0.786 17 S HN 0.355 8.764 8.310 0.165 0.000 0.508 18 N N -2.056 116.788 118.700 0.241 0.000 2.451 18 N HA -0.019 5.069 4.740 0.579 0.000 0.264 18 N C -1.308 174.367 175.510 0.274 0.000 1.167 18 N CA -1.265 52.020 53.050 0.391 0.000 0.898 18 N CB -0.976 37.740 38.487 0.382 0.000 1.176 18 N HN -0.064 8.441 8.380 0.208 0.000 0.507 19 E N -0.445 119.833 120.200 0.130 0.000 2.271 19 E HA -0.189 4.187 4.350 -0.038 -0.049 0.255 19 E C -0.006 176.471 176.600 -0.205 0.000 1.177 19 E CA 0.909 57.290 56.400 -0.031 0.000 0.946 19 E CB -1.239 28.439 29.700 -0.037 0.000 1.009 19 E HN -0.448 7.911 8.360 0.149 0.091 0.451 20 K N 3.013 123.262 120.400 -0.252 0.000 3.237 20 K HA -0.243 3.895 4.320 -0.303 0.000 0.258 20 K C -1.860 174.372 176.600 -0.614 0.000 1.283 20 K CA 0.851 56.883 56.287 -0.425 0.000 0.770 20 K CB -0.893 31.308 32.500 -0.500 0.000 1.707 20 K HN 0.382 8.540 8.250 -0.153 0.000 0.542 21 F N -5.486 114.489 119.950 0.042 0.000 2.557 21 F HA 0.115 4.688 4.527 0.077 0.000 0.300 21 F C -1.420 174.424 175.800 0.074 0.000 0.867 21 F CA 0.374 58.432 58.000 0.098 0.000 1.085 21 F CB 3.477 42.589 39.000 0.186 0.000 0.907 21 F HN -0.541 7.782 8.300 0.038 0.000 0.700 22 I N -1.419 119.310 120.570 0.264 0.000 2.447 22 I HA 0.344 4.523 4.170 0.015 0.000 0.287 22 I C -2.334 173.907 176.117 0.206 0.000 1.023 22 I CA -1.018 60.349 61.300 0.112 0.000 1.083 22 I CB 2.138 40.158 38.000 0.033 0.000 1.245 22 I HN -0.966 7.412 8.210 0.280 0.000 0.434 23 H N 8.727 127.838 119.070 0.068 0.000 2.907 23 H HA 0.425 5.067 4.556 0.144 0.000 0.361 23 H C -1.520 173.987 175.328 0.298 0.000 1.194 23 H CA -2.422 53.710 56.048 0.140 0.000 1.152 23 H CB 3.963 33.761 29.762 0.059 0.000 1.867 23 H HN -0.536 7.852 8.280 0.181 0.000 0.561 24 W N -0.587 120.501 121.300 -0.353 0.000 2.126 24 W HA 0.147 4.757 4.660 -0.083 0.000 0.346 24 W C 1.194 177.608 176.519 -0.175 0.000 1.279 24 W CA -0.403 56.811 57.345 -0.219 0.000 1.259 24 W CB 0.452 29.779 29.460 -0.223 0.000 1.133 24 W HN 0.286 8.130 8.180 -0.559 0.000 0.592 25 S N 1.540 117.327 115.700 0.146 0.000 2.355 25 S HA -0.216 4.303 4.470 0.082 0.000 0.222 25 S C 0.847 175.500 174.600 0.087 0.000 1.031 25 S CA 2.081 60.339 58.200 0.097 0.000 0.993 25 S CB 0.568 63.824 63.200 0.093 0.000 0.859 25 S HN 0.231 8.623 8.310 0.136 0.000 0.453 26 T N -1.982 112.643 114.554 0.118 0.000 3.689 26 T HA 0.222 4.613 4.350 0.069 0.000 0.293 26 T C -0.737 174.053 174.700 0.151 0.000 0.955 26 T CA 0.569 62.729 62.100 0.099 0.000 1.130 26 T CB 1.831 70.747 68.868 0.081 0.000 1.138 26 T HN -0.012 8.321 8.240 0.155 0.000 0.477 27 S N 0.620 116.445 115.700 0.209 0.000 3.101 27 S HA 0.087 4.782 4.470 0.375 0.000 0.252 27 S C -0.985 173.827 174.600 0.352 0.000 0.920 27 S CA 0.141 58.523 58.200 0.303 0.000 1.158 27 S CB 1.096 64.401 63.200 0.176 0.000 1.125 27 S HN 0.046 8.458 8.310 0.169 0.000 0.608 28 G N 1.739 110.673 108.800 0.223 0.000 2.409 28 G HA2 -0.238 3.305 3.960 -0.695 0.000 0.421 28 G HA3 -0.238 3.602 3.960 -0.200 0.000 0.421 28 G C -1.689 173.175 174.900 -0.059 0.000 1.259 28 G CA -0.229 44.752 45.100 -0.199 0.000 1.011 28 G HN -0.694 7.753 8.290 0.261 0.000 0.497 29 E N -3.168 116.996 120.200 -0.060 0.000 3.065 29 E HA -0.342 3.902 4.350 -0.177 0.000 0.277 29 E C -2.121 174.509 176.600 0.050 0.000 1.008 29 E CA 1.279 57.645 56.400 -0.057 0.000 0.864 29 E CB -0.488 29.189 29.700 -0.038 0.000 1.439 29 E HN 0.116 8.421 8.360 -0.091 0.000 0.445 30 S N -8.000 107.810 115.700 0.184 0.000 2.714 30 S HA 0.249 5.198 4.470 0.472 -0.196 0.297 30 S C -1.831 172.865 174.600 0.160 0.000 0.993 30 S CA -0.717 57.646 58.200 0.272 0.000 0.844 30 S CB 2.061 65.358 63.200 0.160 0.000 1.043 30 S HN -0.793 7.547 8.310 0.134 0.051 0.457 31 I N 1.000 121.676 120.570 0.176 0.000 2.693 31 I HA 0.265 4.418 4.170 -0.028 0.000 0.303 31 I C -1.795 174.362 176.117 0.066 0.000 1.025 31 I CA -1.342 59.960 61.300 0.004 0.000 1.086 31 I CB 3.427 41.275 38.000 -0.253 0.000 1.268 31 I HN -0.070 8.345 8.210 0.341 0.000 0.440 32 V N 2.770 122.685 119.914 0.001 0.000 2.656 32 V HA 0.420 4.674 4.120 -0.042 -0.159 0.307 32 V C -1.346 174.662 176.094 -0.144 0.000 1.051 32 V CA -1.549 60.729 62.300 -0.036 0.000 0.893 32 V CB 2.720 34.556 31.823 0.021 0.000 0.999 32 V HN 0.019 8.211 8.190 0.004 0.000 0.426 33 V N 6.407 126.166 119.914 -0.259 0.000 2.266 33 V HA 0.566 4.500 4.120 -0.311 0.000 0.271 33 V C -1.558 174.434 176.094 -0.170 0.000 1.032 33 V CA -3.630 58.469 62.300 -0.336 0.000 0.806 33 V CB 0.363 31.814 31.823 -0.619 0.000 1.052 33 V HN -0.095 7.929 8.190 -0.278 0.000 0.449 34 P HA -0.068 4.354 4.420 0.002 0.000 0.215 34 P C -0.323 176.999 177.300 0.036 0.000 1.157 34 P CA 2.203 65.307 63.100 0.008 0.000 0.863 34 P CB 0.302 32.028 31.700 0.042 0.000 0.787 35 N N -0.012 118.735 118.700 0.078 0.000 2.776 35 N HA 0.306 5.102 4.740 0.092 0.000 0.245 35 N C -0.740 174.838 175.510 0.113 0.000 1.121 35 N CA -0.514 52.608 53.050 0.120 0.000 0.852 35 N CB 1.449 40.064 38.487 0.213 0.000 1.142 35 N HN -0.368 8.069 8.380 0.094 0.000 0.514 36 R N 2.746 123.282 120.500 0.060 0.000 2.189 36 R HA -0.328 4.047 4.340 0.059 0.000 0.223 36 R C 0.822 177.226 176.300 0.174 0.000 1.092 36 R CA 3.312 59.467 56.100 0.091 0.000 0.989 36 R CB -0.421 29.925 30.300 0.078 0.000 0.876 36 R HN -0.130 8.164 8.270 0.041 0.000 0.457 37 E N 1.297 121.572 120.200 0.126 0.000 2.001 37 E HA -0.292 4.129 4.350 0.119 0.000 0.193 37 E C 1.814 178.454 176.600 0.067 0.000 0.994 37 E CA 2.699 59.162 56.400 0.104 0.000 0.815 37 E CB -0.213 29.535 29.700 0.081 0.000 0.770 37 E HN 0.145 8.533 8.360 0.108 0.036 0.453 38 R N -1.865 118.654 120.500 0.031 0.000 2.127 38 R HA -0.251 4.027 4.340 -0.103 0.000 0.238 38 R C 2.275 178.412 176.300 -0.271 0.000 1.134 38 R CA 2.417 58.444 56.100 -0.122 0.000 0.975 38 R CB -0.613 29.618 30.300 -0.115 0.000 0.865 38 R HN 0.052 8.366 8.270 0.073 0.000 0.447 39 F N 0.093 119.884 119.950 -0.265 0.000 2.000 39 F HA -0.336 3.942 4.527 -0.414 0.000 0.295 39 F C 1.325 177.052 175.800 -0.122 0.000 1.159 39 F CA 3.543 61.396 58.000 -0.245 0.000 1.171 39 F CB 0.138 39.066 39.000 -0.120 0.000 0.971 39 F HN -0.592 7.757 8.300 0.122 0.024 0.479 40 V N -1.095 118.878 119.914 0.098 0.000 2.220 40 V HA -0.623 3.451 4.120 -0.076 0.000 0.250 40 V C 2.515 178.574 176.094 -0.057 0.000 1.056 40 V CA 4.015 66.343 62.300 0.046 0.000 1.016 40 V CB -1.210 30.801 31.823 0.313 0.000 0.639 40 V HN -0.423 8.052 8.190 0.475 0.000 0.446 41 Q N -1.393 118.402 119.800 -0.010 0.000 2.248 41 Q HA -0.297 4.050 4.340 0.012 0.000 0.208 41 Q C 1.069 177.014 176.000 -0.092 0.000 0.984 41 Q CA 2.867 58.655 55.803 -0.025 0.000 0.875 41 Q CB 0.069 28.803 28.738 -0.008 0.000 0.910 41 Q HN -0.530 7.765 8.270 0.042 0.000 0.433 42 E N -4.663 115.420 120.200 -0.195 0.000 2.995 42 E HA 0.257 4.521 4.350 -0.143 0.000 0.203 42 E C -1.387 175.030 176.600 -0.306 0.000 0.980 42 E CA -0.842 55.426 56.400 -0.220 0.000 1.172 42 E CB 0.592 30.145 29.700 -0.244 0.000 1.088 42 E HN -0.449 7.632 8.360 -0.244 0.133 0.463 43 V N -1.026 118.658 119.914 -0.382 0.000 3.163 43 V HA -0.012 3.979 4.120 -0.214 0.000 0.217 43 V C 1.016 176.936 176.094 -0.291 0.000 1.540 43 V CA 2.213 64.239 62.300 -0.457 0.000 1.205 43 V CB 1.374 32.550 31.823 -1.079 0.000 1.110 43 V HN -0.231 7.665 8.190 -0.336 0.092 0.482 44 L N 2.551 123.579 121.223 -0.324 0.000 2.017 44 L HA 0.041 4.489 4.340 0.180 0.000 0.208 44 L C -1.612 175.363 176.870 0.175 0.000 1.073 44 L CA 4.904 59.775 54.840 0.051 0.000 0.745 44 L CB -2.099 40.035 42.059 0.124 0.000 0.894 44 L HN -0.664 7.192 8.230 -0.450 0.104 0.432 45 P HA 0.005 4.623 4.420 0.119 -0.127 0.245 45 P C -0.160 177.118 177.300 -0.038 0.000 1.212 45 P CA 0.755 63.900 63.100 0.075 0.000 0.774 45 P CB -0.553 31.222 31.700 0.124 0.000 0.999 46 K N -2.351 118.010 120.400 -0.064 0.000 2.520 46 K HA -0.039 4.121 4.320 -0.267 0.000 0.205 46 K C -0.607 175.655 176.600 -0.564 0.000 1.035 46 K CA 0.397 56.526 56.287 -0.263 0.000 1.188 46 K CB -0.554 31.794 32.500 -0.253 0.000 0.894 46 K HN -0.620 7.416 8.250 -0.012 0.207 0.497 47 Y N -4.852 115.330 120.300 -0.197 0.000 2.623 47 Y HA 0.004 4.326 4.550 -0.380 0.000 0.274 47 Y C -0.472 175.053 175.900 -0.625 0.000 1.126 47 Y CA 1.364 59.204 58.100 -0.432 0.000 1.061 47 Y CB 3.149 41.306 38.460 -0.505 0.000 1.370 47 Y HN -0.772 7.388 8.280 -0.028 0.103 0.537 48 F N -1.492 118.551 119.950 0.155 0.000 2.942 48 F HA 0.264 4.839 4.527 0.080 0.000 0.324 48 F C -0.622 175.182 175.800 0.007 0.000 1.265 48 F CA -1.017 57.039 58.000 0.094 0.000 1.255 48 F CB -0.645 38.444 39.000 0.147 0.000 1.048 48 F HN -0.547 7.892 8.300 0.232 0.000 0.512 49 K N -1.669 118.723 120.400 -0.012 0.000 4.822 49 K HA -0.492 3.630 4.320 -0.331 0.000 0.252 49 K C -0.470 175.954 176.600 -0.293 0.000 0.687 49 K CA 2.311 58.462 56.287 -0.228 0.000 0.808 49 K CB -1.813 30.574 32.500 -0.188 0.000 0.777 49 K HN 0.049 8.181 8.250 -0.081 0.069 0.840 50 H N 2.201 121.319 119.070 0.080 0.000 2.471 50 H HA 0.341 4.926 4.556 0.049 0.000 0.234 50 H C -0.811 174.551 175.328 0.057 0.000 1.388 50 H CA -1.715 54.365 56.048 0.054 0.000 1.198 50 H CB -0.872 28.905 29.762 0.025 0.000 1.714 50 H HN -0.066 8.228 8.280 0.023 0.000 0.536 51 S N 0.154 115.973 115.700 0.199 0.000 2.713 51 S HA 0.084 4.602 4.470 0.079 0.000 0.277 51 S C -0.834 173.803 174.600 0.062 0.000 1.168 51 S CA -0.557 57.716 58.200 0.122 0.000 0.994 51 S CB 1.753 65.038 63.200 0.141 0.000 1.054 51 S HN -0.352 8.097 8.310 0.231 0.000 0.555 52 N N -0.738 117.940 118.700 -0.036 0.000 2.453 52 N HA 0.332 4.964 4.740 -0.180 0.000 0.290 52 N C 0.042 175.469 175.510 -0.139 0.000 1.250 52 N CA -1.201 51.707 53.050 -0.237 0.000 0.815 52 N CB 2.306 40.490 38.487 -0.504 0.000 1.381 52 N HN -0.524 7.836 8.380 -0.034 0.000 0.510 53 F N -1.690 118.398 119.950 0.230 0.000 2.250 53 F HA -0.320 4.425 4.527 0.364 0.000 0.301 53 F C 0.999 176.976 175.800 0.295 0.000 1.077 53 F CA 2.615 60.800 58.000 0.308 0.000 1.348 53 F CB -1.502 37.689 39.000 0.318 0.000 1.040 53 F HN 0.204 7.970 8.300 -0.891 0.000 0.509 54 A N -0.578 122.370 122.820 0.214 0.000 1.898 54 A HA -0.237 4.312 4.320 0.382 0.000 0.216 54 A C 2.251 179.922 177.584 0.145 0.000 1.181 54 A CA 3.065 55.247 52.037 0.242 0.000 0.620 54 A CB -1.260 17.788 19.000 0.081 0.000 0.819 54 A HN 0.209 8.044 8.150 -0.474 0.030 0.442 55 S N 0.149 115.883 115.700 0.057 0.000 2.383 55 S HA -0.299 4.144 4.470 -0.044 0.000 0.227 55 S C 2.070 176.666 174.600 -0.006 0.000 1.026 55 S CA 3.040 61.232 58.200 -0.013 0.000 0.981 55 S CB -0.122 63.042 63.200 -0.059 0.000 0.818 55 S HN -0.621 7.595 8.310 -0.006 0.090 0.472 56 F N 3.706 123.657 119.950 0.002 0.000 2.134 56 F HA -0.246 4.341 4.527 -0.094 -0.116 0.299 56 F C 1.695 177.569 175.800 0.123 0.000 1.097 56 F CA 3.381 61.405 58.000 0.040 0.000 1.264 56 F CB 0.295 39.400 39.000 0.176 0.000 1.001 56 F HN -0.495 7.997 8.300 0.321 0.000 0.479 57 V N -1.558 118.654 119.914 0.498 0.000 2.515 57 V HA -0.466 4.014 4.120 0.600 0.000 0.250 57 V C 2.178 178.364 176.094 0.153 0.000 1.058 57 V CA 3.656 66.214 62.300 0.430 0.000 1.064 57 V CB -1.007 31.056 31.823 0.400 0.000 0.675 57 V HN -0.439 8.059 8.190 0.512 0.000 0.461 58 R N -0.492 120.029 120.500 0.035 0.000 2.073 58 R HA -0.374 3.927 4.340 -0.065 0.000 0.234 58 R C 2.429 178.572 176.300 -0.261 0.000 1.134 58 R CA 3.554 59.594 56.100 -0.100 0.000 0.952 58 R CB -0.705 29.522 30.300 -0.122 0.000 0.850 58 R HN -0.538 7.662 8.270 0.071 0.113 0.433 59 Q N -0.735 118.818 119.800 -0.411 0.000 2.084 59 Q HA -0.230 3.579 4.340 -0.886 0.000 0.202 59 Q C 2.753 178.483 176.000 -0.450 0.000 0.978 59 Q CA 3.127 58.462 55.803 -0.780 0.000 0.844 59 Q CB -0.471 27.352 28.738 -1.525 0.000 0.898 59 Q HN -0.526 7.530 8.270 -0.356 0.000 0.426 60 L N -1.707 119.441 121.223 -0.125 0.000 2.127 60 L HA -0.495 4.030 4.340 0.310 0.000 0.211 60 L C 2.273 179.150 176.870 0.012 0.000 1.089 60 L CA 2.853 57.788 54.840 0.158 0.000 0.757 60 L CB -0.631 41.620 42.059 0.320 0.000 0.899 60 L HN -0.458 7.705 8.230 -0.111 0.000 0.434 61 N N -1.306 117.308 118.700 -0.143 0.000 2.173 61 N HA -0.108 4.457 4.740 -0.642 -0.210 0.184 61 N C 1.586 176.935 175.510 -0.268 0.000 1.025 61 N CA 2.967 55.836 53.050 -0.301 0.000 0.852 61 N CB 0.496 38.897 38.487 -0.145 0.000 0.998 61 N HN -0.596 7.602 8.380 -0.110 0.116 0.427 62 M N -3.453 115.941 119.600 -0.344 0.000 2.632 62 M HA -0.201 4.126 4.480 -0.255 0.000 0.256 62 M C 1.104 177.139 176.300 -0.442 0.000 1.080 62 M CA 2.493 57.541 55.300 -0.421 0.000 1.084 62 M CB -0.006 32.233 32.600 -0.602 0.000 1.439 62 M HN -0.571 7.491 8.290 -0.380 0.000 0.509 63 Y N -2.731 117.515 120.300 -0.089 0.000 2.535 63 Y HA 0.165 4.717 4.550 0.003 0.000 0.266 63 Y C 0.862 176.792 175.900 0.050 0.000 1.088 63 Y CA 0.572 58.675 58.100 0.005 0.000 1.285 63 Y CB 1.241 39.741 38.460 0.066 0.000 1.166 63 Y HN -0.409 7.686 8.280 -0.199 0.065 0.525 64 G N -3.804 105.083 108.800 0.144 0.000 3.505 64 G HA2 -0.197 3.824 3.960 0.102 0.000 0.210 64 G HA3 -0.197 3.819 3.960 0.093 0.000 0.210 64 G C -1.707 173.184 174.900 -0.015 0.000 1.047 64 G CA 0.060 45.209 45.100 0.081 0.000 0.884 64 G HN -0.551 7.770 8.290 0.052 0.000 0.434 65 W N 0.974 122.255 121.300 -0.032 0.000 1.979 65 W HA -0.151 4.736 4.660 0.161 -0.130 0.359 65 W C -0.550 175.816 176.519 -0.254 0.000 1.354 65 W CA 2.259 59.621 57.345 0.028 0.000 1.359 65 W CB 0.959 30.476 29.460 0.094 0.000 1.248 65 W HN -0.801 7.654 8.180 0.460 0.000 0.641 66 H N -6.475 112.887 119.070 0.486 0.000 3.014 66 H HA 0.394 5.294 4.556 0.292 -0.169 0.337 66 H C -0.493 175.060 175.328 0.375 0.000 1.320 66 H CA -0.360 55.885 56.048 0.328 0.000 1.128 66 H CB 4.106 33.979 29.762 0.185 0.000 1.862 66 H HN 0.028 8.744 8.280 0.726 0.000 0.536 67 K N 0.623 121.246 120.400 0.371 0.000 2.731 67 K HA 0.215 4.667 4.320 0.220 0.000 0.284 67 K C -0.708 175.962 176.600 0.116 0.000 1.027 67 K CA -0.295 56.111 56.287 0.199 0.000 1.040 67 K CB 1.222 33.756 32.500 0.057 0.000 1.334 67 K HN 0.362 8.815 8.250 0.338 0.000 0.498 68 V N 0.595 120.497 119.914 -0.020 0.000 2.757 68 V HA 0.202 4.324 4.120 0.004 0.000 0.262 68 V C -2.219 173.806 176.094 -0.116 0.000 0.971 68 V CA 0.402 62.690 62.300 -0.019 0.000 0.906 68 V CB 0.767 32.619 31.823 0.048 0.000 1.056 68 V HN -0.026 8.079 8.190 -0.142 0.000 0.489 69 Q N 5.223 124.949 119.800 -0.123 0.000 2.719 69 Q HA 0.291 4.526 4.340 -0.175 0.000 0.376 69 Q C -1.520 174.414 176.000 -0.110 0.000 0.856 69 Q CA -0.409 55.301 55.803 -0.156 0.000 1.038 69 Q CB 0.548 29.168 28.738 -0.198 0.000 1.418 69 Q HN -0.131 8.085 8.270 -0.089 0.000 0.395 70 D N -0.208 120.141 120.400 -0.085 0.000 2.490 70 D HA 0.188 4.778 4.640 -0.082 0.000 0.232 70 D C -1.099 175.165 176.300 -0.059 0.000 1.053 70 D CA -0.431 53.523 54.000 -0.076 0.000 0.914 70 D CB 1.707 42.458 40.800 -0.081 0.000 1.431 70 D HN -0.266 8.060 8.370 -0.074 0.000 0.483 71 V N 2.085 121.967 119.914 -0.054 0.000 2.315 71 V HA 0.105 4.205 4.120 -0.034 0.000 0.265 71 V C 0.014 176.088 176.094 -0.033 0.000 1.019 71 V CA 0.075 62.351 62.300 -0.040 0.000 0.824 71 V CB 0.562 32.361 31.823 -0.040 0.000 1.072 71 V HN 0.218 8.372 8.190 -0.059 0.000 0.448 72 K N 3.984 124.367 120.400 -0.027 0.000 2.025 72 K HA 0.060 4.366 4.320 -0.024 0.000 0.211 72 K C 0.758 177.350 176.600 -0.013 0.000 1.029 72 K CA 1.254 57.529 56.287 -0.020 0.000 0.948 72 K CB 0.264 32.755 32.500 -0.015 0.000 0.768 72 K HN 0.386 8.621 8.250 -0.025 0.000 0.446 73 S N -0.924 114.771 115.700 -0.008 0.000 2.338 73 S HA 0.017 4.484 4.470 -0.005 0.000 0.197 73 S C -0.020 174.577 174.600 -0.005 0.000 0.990 73 S CA 0.467 58.664 58.200 -0.005 0.000 0.920 73 S CB 0.776 63.975 63.200 -0.000 0.000 0.903 73 S HN -0.197 8.110 8.310 -0.006 0.000 0.542 74 G N 2.150 110.949 108.800 -0.003 0.000 2.349 74 G HA2 -0.113 3.848 3.960 0.001 0.000 0.223 74 G HA3 -0.113 3.843 3.960 -0.006 0.000 0.223 74 G C -0.349 174.549 174.900 -0.002 0.000 0.736 74 G CA -0.049 45.050 45.100 -0.002 0.000 1.073 74 G HN -0.141 8.149 8.290 -0.000 0.000 0.308 75 S N 1.243 116.944 115.700 0.001 0.000 2.402 75 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 75 S C 0.790 175.390 174.600 0.000 0.000 1.021 75 S CA 1.379 59.580 58.200 0.001 0.000 0.974 75 S CB 0.290 63.492 63.200 0.003 0.000 0.800 75 S HN 0.059 8.371 8.310 0.003 0.000 0.484 76 M N -4.749 114.852 119.600 0.001 0.000 3.615 76 M HA 0.183 4.662 4.480 -0.002 0.000 0.484 76 M C -1.244 175.056 176.300 -0.000 0.000 1.686 76 M CA -0.497 54.803 55.300 0.000 0.000 0.713 76 M CB -0.047 32.555 32.600 0.003 0.000 1.471 76 M HN -0.705 7.569 8.290 0.002 0.017 0.538 77 L N 1.551 122.773 121.223 -0.002 0.000 2.598 77 L HA 0.031 4.372 4.340 0.001 0.000 0.202 77 L C 1.574 178.438 176.870 -0.011 0.000 1.190 77 L CA 0.033 54.870 54.840 -0.004 0.000 0.869 77 L CB 0.420 42.476 42.059 -0.005 0.000 1.529 77 L HN -0.877 7.243 8.230 -0.003 0.109 0.520 78 S N -1.699 113.990 115.700 -0.018 0.000 3.783 78 S HA -0.302 4.145 4.470 -0.039 0.000 0.360 78 S C -1.247 173.339 174.600 -0.022 0.000 1.006 78 S CA 0.892 59.075 58.200 -0.028 0.000 1.115 78 S CB -0.592 62.591 63.200 -0.029 0.000 0.893 78 S HN 0.300 8.599 8.310 -0.018 0.000 0.475 79 N N 0.692 119.383 118.700 -0.016 0.000 2.361 79 N HA 0.047 4.779 4.740 -0.014 0.000 0.253 79 N C -2.061 173.446 175.510 -0.005 0.000 1.413 79 N CA -0.002 53.042 53.050 -0.010 0.000 0.821 79 N CB 0.498 38.983 38.487 -0.004 0.000 1.380 79 N HN -0.034 8.337 8.380 -0.014 0.000 0.493 80 N N -0.003 118.692 118.700 -0.009 0.000 2.636 80 N HA 0.087 4.831 4.740 0.006 0.000 0.261 80 N C -2.300 173.205 175.510 -0.009 0.000 1.195 80 N CA -0.110 52.943 53.050 0.005 0.000 0.902 80 N CB 1.742 40.244 38.487 0.026 0.000 1.627 80 N HN -0.625 7.743 8.380 -0.020 0.000 0.491 81 D N -3.232 117.167 120.400 -0.000 0.000 2.865 81 D HA 0.080 4.676 4.640 -0.073 0.000 0.347 81 D C -0.669 175.653 176.300 0.037 0.000 1.498 81 D CA -0.305 53.675 54.000 -0.032 0.000 0.787 81 D CB 0.494 41.250 40.800 -0.073 0.000 1.190 81 D HN -0.021 8.357 8.370 0.013 0.000 0.445 82 S N -1.999 113.768 115.700 0.112 0.000 3.041 82 S HA -0.036 4.540 4.470 0.177 0.000 0.250 82 S C -0.981 173.710 174.600 0.151 0.000 0.898 82 S CA -0.149 58.135 58.200 0.141 0.000 1.100 82 S CB 0.997 64.244 63.200 0.077 0.000 1.149 82 S HN -0.446 7.928 8.310 0.106 0.000 0.540 83 R N 0.777 121.427 120.500 0.250 0.000 3.090 83 R HA 0.225 4.777 4.340 -0.040 -0.236 0.264 83 R C -2.139 174.284 176.300 0.205 0.000 1.380 83 R CA 0.675 56.840 56.100 0.109 0.000 0.952 83 R CB 1.096 31.435 30.300 0.065 0.000 1.428 83 R HN -0.412 8.101 8.270 0.406 0.000 0.371 84 W N 1.900 123.149 121.300 -0.085 0.000 3.021 84 W HA 0.408 5.019 4.660 -0.081 0.000 0.337 84 W C -2.301 174.167 176.519 -0.084 0.000 1.171 84 W CA -3.244 54.032 57.345 -0.115 0.000 1.060 84 W CB 1.309 30.644 29.460 -0.209 0.000 1.472 84 W HN -0.242 7.596 8.180 -0.570 0.000 0.594 85 E N 0.889 121.167 120.200 0.131 0.000 2.186 85 E HA 0.543 5.117 4.350 0.049 -0.195 0.255 85 E C -0.956 175.739 176.600 0.158 0.000 0.881 85 E CA -2.135 54.320 56.400 0.092 0.000 0.752 85 E CB 2.076 31.840 29.700 0.105 0.000 1.176 85 E HN -0.077 8.413 8.360 0.217 0.000 0.421 86 F N 5.992 126.001 119.950 0.098 0.000 2.629 86 F HA -0.245 4.496 4.527 0.356 0.000 0.377 86 F C -0.653 175.344 175.800 0.328 0.000 1.101 86 F CA 2.828 60.974 58.000 0.244 0.000 1.301 86 F CB 0.811 39.881 39.000 0.117 0.000 1.062 86 F HN 0.062 8.591 8.300 0.382 0.000 0.583 87 E N 0.428 120.932 120.200 0.507 0.000 2.212 87 E HA 0.260 4.778 4.350 0.279 0.000 0.270 87 E C -0.630 176.156 176.600 0.310 0.000 0.956 87 E CA -1.274 55.328 56.400 0.336 0.000 0.825 87 E CB 3.265 33.086 29.700 0.202 0.000 1.167 87 E HN -0.454 8.205 8.360 0.497 0.000 0.400 88 N N 1.500 120.158 118.700 -0.070 0.000 2.424 88 N HA -0.168 3.996 4.740 -0.961 0.000 0.178 88 N C -1.864 173.562 175.510 -0.139 0.000 1.060 88 N CA 1.052 53.777 53.050 -0.541 0.000 0.901 88 N CB 1.464 39.478 38.487 -0.788 0.000 0.979 88 N HN 0.597 8.942 8.380 -0.058 0.000 0.451 89 E N -6.427 113.765 120.200 -0.013 0.000 2.593 89 E HA 0.182 4.516 4.350 -0.026 0.000 0.362 89 E C -1.371 175.182 176.600 -0.078 0.000 0.962 89 E CA -0.343 56.030 56.400 -0.045 0.000 0.760 89 E CB -0.513 29.139 29.700 -0.080 0.000 1.521 89 E HN -0.583 7.739 8.360 -0.007 0.034 0.384 90 R N 4.752 125.177 120.500 -0.125 0.000 2.052 90 R HA -0.112 4.245 4.340 0.028 0.000 0.224 90 R C 0.487 176.830 176.300 0.073 0.000 1.149 90 R CA 1.503 57.593 56.100 -0.016 0.000 0.962 90 R CB 0.728 31.022 30.300 -0.010 0.000 0.856 90 R HN 0.688 8.797 8.270 -0.268 0.000 0.433 91 H N -2.707 116.222 119.070 -0.235 0.000 2.931 91 H HA 0.242 4.726 4.556 -0.119 0.000 0.331 91 H C -1.599 173.616 175.328 -0.189 0.000 1.273 91 H CA -1.024 54.927 56.048 -0.163 0.000 1.171 91 H CB 2.749 32.442 29.762 -0.114 0.000 1.898 91 H HN -0.377 7.782 8.280 -0.202 0.000 0.562 92 A N 0.000 122.740 122.820 -0.133 0.000 2.254 92 A HA 0.000 4.276 4.320 -0.073 0.000 0.244 92 A CA 0.000 51.980 52.037 -0.095 0.000 0.836 92 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 92 A HN 0.000 7.988 8.150 -0.271 0.000 0.486