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 1yop_19_A DATA FIRST_RESID 1 DATA SEQUENCE MVSTYDEIEI EDMTFEPENQ MFTYPCPCGD RFQIYLDDMF EGEKVAVCPS DATA SEQUENCE CSLMIDVVFD KEDLAEYYEE AGIHPPEPIA AAA 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 M HA 0.000 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 V N 0.539 120.458 119.914 0.009 0.000 3.096 2 V HA 0.306 4.436 4.120 0.017 0.000 0.319 2 V C -1.431 174.674 176.094 0.018 0.000 1.082 2 V CA -0.728 61.581 62.300 0.014 0.000 1.022 2 V CB 1.403 33.234 31.823 0.014 0.000 1.103 2 V HN 0.017 8.210 8.190 0.006 0.000 0.455 3 S N 3.073 118.790 115.700 0.027 0.000 2.542 3 S HA 0.284 4.770 4.470 0.027 0.000 0.293 3 S C -1.137 173.493 174.600 0.051 0.000 1.089 3 S CA -0.372 57.849 58.200 0.035 0.000 0.961 3 S CB 1.468 64.692 63.200 0.041 0.000 1.062 3 S HN 0.238 8.566 8.310 0.030 0.000 0.483 4 T N -0.963 113.625 114.554 0.057 0.000 2.883 4 T HA 0.277 4.845 4.350 0.105 -0.155 0.301 4 T C -1.417 173.357 174.700 0.122 0.000 1.158 4 T CA -1.203 60.948 62.100 0.084 0.000 1.007 4 T CB 1.700 70.596 68.868 0.046 0.000 1.186 4 T HN -0.177 8.089 8.240 0.044 0.000 0.499 5 Y N 2.856 123.175 120.300 0.031 0.000 2.464 5 Y HA 0.187 4.755 4.550 0.029 0.000 0.288 5 Y C -1.073 174.847 175.900 0.032 0.000 1.133 5 Y CA 0.147 58.269 58.100 0.037 0.000 1.223 5 Y CB 2.314 40.808 38.460 0.056 0.000 1.187 5 Y HN 0.222 8.659 8.280 0.262 0.000 0.539 6 D N -3.432 117.059 120.400 0.150 0.000 2.622 6 D HA 0.146 4.731 4.640 -0.091 0.000 0.255 6 D C -2.378 173.944 176.300 0.038 0.000 1.246 6 D CA -0.266 53.757 54.000 0.038 0.000 0.795 6 D CB 2.445 43.339 40.800 0.156 0.000 1.369 6 D HN -0.417 8.114 8.370 0.269 0.000 0.425 7 E N 0.358 120.547 120.200 -0.017 0.000 2.155 7 E HA 0.522 5.001 4.350 -0.067 -0.169 0.264 7 E C -1.309 175.239 176.600 -0.086 0.000 0.886 7 E CA -1.407 54.959 56.400 -0.058 0.000 0.752 7 E CB 1.703 31.364 29.700 -0.064 0.000 1.133 7 E HN 0.148 8.492 8.360 -0.027 0.000 0.414 8 I N 4.948 125.420 120.570 -0.164 0.000 2.648 8 I HA 0.241 4.314 4.170 -0.161 0.000 0.304 8 I C -0.990 174.987 176.117 -0.233 0.000 1.009 8 I CA -1.582 59.570 61.300 -0.246 0.000 1.114 8 I CB 3.430 41.098 38.000 -0.553 0.000 1.293 8 I HN 0.534 8.537 8.210 -0.183 0.097 0.449 9 E N 2.091 122.177 120.200 -0.190 0.000 2.222 9 E HA 0.208 4.466 4.350 -0.153 0.000 0.272 9 E C 0.546 177.051 176.600 -0.159 0.000 0.982 9 E CA -1.103 55.210 56.400 -0.145 0.000 0.842 9 E CB 1.565 31.219 29.700 -0.077 0.000 1.144 9 E HN -0.011 8.250 8.360 -0.165 0.000 0.397 10 I N 2.955 123.441 120.570 -0.139 0.000 2.264 10 I HA -0.439 3.588 4.170 -0.237 0.000 0.248 10 I C 0.803 176.883 176.117 -0.062 0.000 1.111 10 I CA 3.227 64.430 61.300 -0.161 0.000 1.382 10 I CB 0.458 38.358 38.000 -0.166 0.000 1.060 10 I HN 0.075 8.210 8.210 -0.124 0.000 0.418 11 E N -3.796 116.425 120.200 0.036 0.000 2.153 11 E HA -0.274 4.274 4.350 0.331 0.000 0.194 11 E C -0.231 176.464 176.600 0.159 0.000 0.988 11 E CA 2.073 58.575 56.400 0.171 0.000 0.811 11 E CB -0.873 28.907 29.700 0.132 0.000 0.746 11 E HN 0.345 8.690 8.360 0.005 0.017 0.466 12 D N 0.178 120.612 120.400 0.057 0.000 2.706 12 D HA 0.119 4.848 4.640 0.148 0.000 0.236 12 D C -1.510 174.846 176.300 0.093 0.000 1.231 12 D CA 0.288 54.344 54.000 0.093 0.000 0.828 12 D CB 0.133 40.983 40.800 0.083 0.000 1.015 12 D HN -0.487 7.754 8.370 0.001 0.129 0.484 13 M N -0.765 118.807 119.600 -0.046 0.000 2.464 13 M HA 0.164 4.820 4.480 0.293 0.000 0.308 13 M C -1.553 174.548 176.300 -0.332 0.000 1.127 13 M CA -0.850 54.420 55.300 -0.050 0.000 0.913 13 M CB 3.570 36.082 32.600 -0.147 0.000 1.689 13 M HN -0.710 7.411 8.290 -0.116 0.099 0.445 14 T N 5.527 120.028 114.554 -0.088 0.000 2.940 14 T HA -0.011 4.335 4.350 -0.007 0.000 0.309 14 T C -0.622 173.875 174.700 -0.338 0.000 1.056 14 T CA 0.545 62.578 62.100 -0.111 0.000 1.137 14 T CB 0.338 69.220 68.868 0.023 0.000 0.976 14 T HN 0.242 8.555 8.240 0.121 0.000 0.547 15 F N 3.119 123.026 119.950 -0.072 0.000 2.443 15 F HA 0.163 4.255 4.527 -0.724 0.000 0.335 15 F C 0.246 175.920 175.800 -0.210 0.000 1.104 15 F CA -1.209 56.601 58.000 -0.316 0.000 1.013 15 F CB 2.092 40.992 39.000 -0.166 0.000 1.136 15 F HN 0.198 8.708 8.300 0.349 0.000 0.470 16 E N 2.501 122.613 120.200 -0.147 0.000 2.376 16 E HA 0.485 4.826 4.350 -0.015 0.000 0.236 16 E C -2.012 174.570 176.600 -0.031 0.000 0.962 16 E CA -3.344 53.014 56.400 -0.069 0.000 0.768 16 E CB 1.565 31.202 29.700 -0.105 0.000 1.236 16 E HN 0.587 8.691 8.360 -0.427 0.000 0.431 17 P HA 0.052 4.444 4.420 -0.048 0.000 0.235 17 P C -1.583 175.687 177.300 -0.049 0.000 1.765 17 P CA 0.287 63.362 63.100 -0.042 0.000 1.034 17 P CB -1.274 30.378 31.700 -0.081 0.000 1.984 18 E N -0.300 119.878 120.200 -0.038 0.000 3.155 18 E HA 0.100 4.432 4.350 -0.029 0.000 0.208 18 E C 0.347 176.938 176.600 -0.015 0.000 1.060 18 E CA 0.131 56.515 56.400 -0.027 0.000 1.522 18 E CB 0.990 30.682 29.700 -0.015 0.000 1.433 18 E HN 0.345 8.622 8.360 -0.037 0.061 0.709 19 N N -1.062 117.623 118.700 -0.025 0.000 2.466 19 N HA 0.211 4.974 4.740 0.038 0.000 0.272 19 N C -1.126 174.364 175.510 -0.034 0.000 1.455 19 N CA -0.509 52.551 53.050 0.017 0.000 0.875 19 N CB 1.615 40.176 38.487 0.124 0.000 1.372 19 N HN -0.610 7.732 8.380 -0.062 0.000 0.492 20 Q N -4.777 115.023 119.800 0.001 0.000 2.457 20 Q HA -0.336 4.217 4.340 0.355 0.000 0.333 20 Q C -2.048 173.899 176.000 -0.089 0.000 1.448 20 Q CA 1.234 57.117 55.803 0.133 0.000 0.891 20 Q CB -2.551 26.331 28.738 0.240 0.000 1.142 20 Q HN 0.291 8.566 8.270 0.009 0.000 0.375 21 M N -7.003 112.441 119.600 -0.260 0.000 2.572 21 M HA 0.748 5.237 4.480 -0.210 -0.135 0.299 21 M C -2.380 173.774 176.300 -0.244 0.000 1.205 21 M CA -1.028 54.068 55.300 -0.340 0.000 0.876 21 M CB 4.575 36.757 32.600 -0.697 0.000 1.728 21 M HN -0.889 7.275 8.290 -0.209 0.000 0.458 22 F N 0.111 119.939 119.950 -0.202 0.000 2.493 22 F HA 0.746 5.282 4.527 -0.183 -0.118 0.329 22 F C 0.001 175.755 175.800 -0.077 0.000 1.126 22 F CA -1.636 56.252 58.000 -0.186 0.000 0.937 22 F CB 2.556 41.388 39.000 -0.281 0.000 1.146 22 F HN 0.683 9.133 8.300 0.250 0.000 0.442 23 T N -1.445 113.161 114.554 0.086 0.000 2.945 23 T HA 0.313 4.852 4.350 0.219 -0.057 0.286 23 T C -2.105 172.737 174.700 0.238 0.000 1.025 23 T CA -2.691 59.504 62.100 0.158 0.000 1.039 23 T CB 2.559 71.483 68.868 0.093 0.000 1.068 23 T HN 0.463 8.606 8.240 -0.012 0.091 0.497 24 Y N 0.984 121.390 120.300 0.175 0.000 2.301 24 Y HA 0.351 4.957 4.550 0.093 0.000 0.325 24 Y C -2.316 173.722 175.900 0.231 0.000 1.103 24 Y CA -2.228 55.981 58.100 0.182 0.000 1.182 24 Y CB 3.047 41.608 38.460 0.168 0.000 1.139 24 Y HN -0.571 7.948 8.280 0.417 0.011 0.443 25 P HA -0.053 4.461 4.420 -0.129 -0.171 0.252 25 P C -1.380 175.758 177.300 -0.271 0.000 1.183 25 P CA 0.043 63.005 63.100 -0.230 0.000 0.973 25 P CB -1.718 29.845 31.700 -0.229 0.000 0.990 26 C N 6.476 125.700 119.300 -0.126 0.000 2.642 26 C HA 0.051 4.609 4.460 0.162 0.000 0.420 26 C C 0.944 175.876 174.990 -0.097 0.000 1.349 26 C CA -2.568 56.416 59.018 -0.056 0.000 1.821 26 C CB 0.225 27.776 27.740 -0.315 0.000 2.637 26 C HN -0.069 8.068 8.230 -0.155 0.000 0.605 27 P HA -0.169 4.218 4.420 -0.055 0.000 0.220 27 P C -0.423 176.820 177.300 -0.095 0.000 1.144 27 P CA 1.582 64.644 63.100 -0.064 0.000 0.800 27 P CB -0.787 30.881 31.700 -0.052 0.000 0.772 28 C N -6.152 113.074 119.300 -0.124 0.000 2.410 28 C HA -0.049 4.344 4.460 -0.112 0.000 0.281 28 C C 1.457 176.387 174.990 -0.100 0.000 1.318 28 C CA 0.283 59.228 59.018 -0.121 0.000 1.776 28 C CB -0.163 27.491 27.740 -0.142 0.000 1.942 28 C HN -0.416 7.687 8.230 -0.133 0.047 0.508 29 G N 0.563 109.299 108.800 -0.107 0.000 2.273 29 G HA2 -0.237 3.676 3.960 -0.078 0.000 0.162 29 G HA3 -0.237 3.678 3.960 -0.075 0.000 0.162 29 G C -1.437 173.404 174.900 -0.098 0.000 1.006 29 G CA -0.288 44.759 45.100 -0.088 0.000 0.704 29 G HN 0.090 8.168 8.290 -0.122 0.139 0.487 30 D N -0.338 119.981 120.400 -0.134 0.000 2.668 30 D HA 0.169 4.749 4.640 -0.101 0.000 0.249 30 D C -1.983 174.224 176.300 -0.154 0.000 1.150 30 D CA -1.011 52.907 54.000 -0.138 0.000 1.090 30 D CB 2.996 43.700 40.800 -0.160 0.000 1.244 30 D HN -0.743 7.531 8.370 -0.161 0.000 0.636 31 R N -1.007 119.411 120.500 -0.137 0.000 2.599 31 R HA 0.165 4.461 4.340 -0.072 0.000 0.295 31 R C -0.961 175.301 176.300 -0.063 0.000 0.963 31 R CA -1.142 54.912 56.100 -0.077 0.000 0.883 31 R CB 1.642 31.931 30.300 -0.018 0.000 1.171 31 R HN 0.085 8.280 8.270 -0.124 0.000 0.450 32 F N 3.013 123.002 119.950 0.065 0.000 2.375 32 F HA 0.109 4.685 4.527 0.081 0.000 0.313 32 F C -1.311 174.543 175.800 0.091 0.000 1.176 32 F CA -0.054 58.005 58.000 0.098 0.000 1.142 32 F CB 2.243 41.342 39.000 0.164 0.000 1.275 32 F HN -0.045 8.309 8.300 0.245 0.093 0.544 33 Q N -0.852 119.185 119.800 0.395 0.000 2.313 33 Q HA 0.224 4.821 4.340 0.215 -0.129 0.255 33 Q C -2.312 173.846 176.000 0.262 0.000 0.944 33 Q CA -0.828 55.132 55.803 0.261 0.000 0.881 33 Q CB 3.243 32.113 28.738 0.219 0.000 1.375 33 Q HN 0.050 8.645 8.270 0.541 0.000 0.422 34 I N 2.340 123.044 120.570 0.223 0.000 2.722 34 I HA 0.325 4.663 4.170 0.280 0.000 0.292 34 I C -3.014 173.247 176.117 0.240 0.000 1.267 34 I CA -0.194 61.240 61.300 0.223 0.000 1.036 34 I CB 3.971 42.022 38.000 0.085 0.000 1.281 34 I HN 0.067 8.385 8.210 0.181 0.000 0.423 35 Y N 4.966 125.318 120.300 0.086 0.000 2.403 35 Y HA 0.367 5.167 4.550 0.180 -0.143 0.323 35 Y C 0.967 176.904 175.900 0.062 0.000 1.226 35 Y CA -0.793 57.376 58.100 0.114 0.000 1.235 35 Y CB 1.397 39.916 38.460 0.099 0.000 1.248 35 Y HN 0.177 8.737 8.280 0.467 0.000 0.489 36 L N 0.721 122.077 121.223 0.222 0.000 2.046 36 L HA -0.408 3.905 4.340 -0.045 0.000 0.208 36 L C 2.051 178.981 176.870 0.101 0.000 1.077 36 L CA 3.772 58.667 54.840 0.092 0.000 0.747 36 L CB -0.505 41.644 42.059 0.150 0.000 0.896 36 L HN -0.331 8.061 8.230 0.269 0.000 0.432 37 D N -2.069 118.444 120.400 0.187 0.000 2.149 37 D HA -0.333 4.438 4.640 0.218 0.000 0.198 37 D C 1.900 178.273 176.300 0.122 0.000 0.990 37 D CA 3.864 57.971 54.000 0.179 0.000 0.839 37 D CB -0.548 40.353 40.800 0.167 0.000 0.948 37 D HN 0.250 8.781 8.370 0.269 0.000 0.460 38 D N -1.101 119.353 120.400 0.091 0.000 2.077 38 D HA -0.226 4.420 4.640 0.010 0.000 0.196 38 D C 2.154 178.418 176.300 -0.060 0.000 0.986 38 D CA 3.322 57.336 54.000 0.023 0.000 0.829 38 D CB 0.126 40.955 40.800 0.049 0.000 0.983 38 D HN -0.784 7.569 8.370 0.152 0.108 0.453 39 M N -1.775 117.749 119.600 -0.127 0.000 2.213 39 M HA -0.282 4.078 4.480 -0.304 -0.062 0.263 39 M C 2.443 178.423 176.300 -0.535 0.000 1.062 39 M CA 3.313 58.387 55.300 -0.376 0.000 1.105 39 M CB -0.109 32.200 32.600 -0.486 0.000 1.385 39 M HN -0.625 7.625 8.290 -0.068 0.000 0.417 40 F N 1.543 121.228 119.950 -0.441 0.000 2.102 40 F HA -0.326 3.922 4.527 -0.464 0.000 0.298 40 F C 1.667 177.330 175.800 -0.230 0.000 1.105 40 F CA 2.237 60.027 58.000 -0.349 0.000 1.239 40 F CB -0.266 38.614 39.000 -0.201 0.000 0.991 40 F HN 0.316 8.473 8.300 -0.035 0.122 0.474 41 E N -1.447 118.600 120.200 -0.255 0.000 2.118 41 E HA -0.203 3.890 4.350 -0.429 0.000 0.195 41 E C 0.570 177.030 176.600 -0.234 0.000 0.992 41 E CA 1.329 57.557 56.400 -0.287 0.000 0.804 41 E CB 1.174 30.793 29.700 -0.135 0.000 0.741 41 E HN -0.644 7.669 8.360 -0.079 0.000 0.458 42 G N -1.727 106.963 108.800 -0.185 0.000 2.599 42 G HA2 -0.153 3.787 3.960 -0.033 0.000 0.235 42 G HA3 -0.153 3.769 3.960 -0.064 0.000 0.235 42 G C -1.924 172.961 174.900 -0.026 0.000 3.235 42 G CA -0.466 44.586 45.100 -0.080 0.000 0.824 42 G HN -0.647 7.413 8.290 -0.208 0.105 0.510 43 E N 1.627 121.807 120.200 -0.035 0.000 2.218 43 E HA 0.276 4.642 4.350 0.028 0.000 0.263 43 E C -1.313 175.385 176.600 0.163 0.000 0.879 43 E CA -0.913 55.499 56.400 0.021 0.000 0.762 43 E CB 1.826 31.503 29.700 -0.039 0.000 1.166 43 E HN -0.597 7.662 8.360 -0.168 0.000 0.415 44 K N 4.133 124.610 120.400 0.128 0.000 2.362 44 K HA 0.193 4.632 4.320 0.197 0.000 0.203 44 K C -1.238 175.374 176.600 0.020 0.000 1.198 44 K CA 0.621 56.975 56.287 0.111 0.000 0.908 44 K CB 1.978 34.513 32.500 0.058 0.000 1.236 44 K HN 0.252 8.546 8.250 0.074 0.000 0.487 45 V N -0.608 119.312 119.914 0.010 0.000 2.333 45 V HA 0.504 4.794 4.120 -0.030 -0.187 0.274 45 V C -1.190 174.902 176.094 -0.002 0.000 1.028 45 V CA -1.410 60.886 62.300 -0.007 0.000 0.851 45 V CB 1.031 32.858 31.823 0.006 0.000 1.000 45 V HN -0.600 7.603 8.190 0.023 0.000 0.456 46 A N 9.180 131.982 122.820 -0.031 0.000 2.320 46 A HA 0.467 4.805 4.320 0.031 0.000 0.334 46 A C -1.817 175.824 177.584 0.095 0.000 1.147 46 A CA -1.582 50.458 52.037 0.004 0.000 0.820 46 A CB 2.584 21.541 19.000 -0.072 0.000 1.218 46 A HN -0.064 8.039 8.150 -0.078 0.000 0.482 47 V N 0.906 120.917 119.914 0.162 0.000 2.398 47 V HA 0.069 4.312 4.120 0.204 0.000 0.286 47 V C -0.031 176.249 176.094 0.310 0.000 1.026 47 V CA -1.260 61.162 62.300 0.203 0.000 0.868 47 V CB 1.214 33.105 31.823 0.113 0.000 0.982 47 V HN 0.065 8.335 8.190 0.133 0.000 0.443 48 C N 8.379 127.863 119.300 0.307 0.000 2.653 48 C HA 0.206 4.661 4.460 -0.010 0.000 0.421 48 C C -0.302 174.666 174.990 -0.035 0.000 1.334 48 C CA -2.673 56.353 59.018 0.013 0.000 1.885 48 C CB 0.999 28.581 27.740 -0.264 0.000 2.645 48 C HN 0.159 8.560 8.230 0.284 0.000 0.601 49 P HA 0.154 4.570 4.420 -0.007 0.000 0.255 49 P C -1.533 175.725 177.300 -0.071 0.000 1.357 49 P CA 0.464 63.540 63.100 -0.040 0.000 0.839 49 P CB -0.396 31.296 31.700 -0.014 0.000 1.356 50 S N -0.681 114.952 115.700 -0.112 0.000 3.313 50 S HA 0.077 4.503 4.470 -0.074 0.000 0.247 50 S C 0.456 175.005 174.600 -0.084 0.000 1.058 50 S CA 1.278 59.417 58.200 -0.102 0.000 0.794 50 S CB 1.602 64.719 63.200 -0.139 0.000 0.842 50 S HN -0.039 8.075 8.310 -0.145 0.109 0.526 51 C N -0.599 118.640 119.300 -0.102 0.000 2.912 51 C HA 0.399 4.823 4.460 -0.059 0.000 0.274 51 C C 0.381 175.347 174.990 -0.041 0.000 1.248 51 C CA -1.620 57.354 59.018 -0.073 0.000 1.694 51 C CB 1.839 29.522 27.740 -0.094 0.000 2.024 51 C HN -0.382 7.760 8.230 -0.147 0.000 0.605 52 S N 0.213 115.895 115.700 -0.029 0.000 3.672 52 S HA -0.464 4.207 4.470 0.033 -0.181 0.319 52 S C -1.199 173.426 174.600 0.041 0.000 1.151 52 S CA 0.171 58.381 58.200 0.016 0.000 0.911 52 S CB -0.756 62.451 63.200 0.011 0.000 0.939 52 S HN -0.260 8.016 8.310 -0.056 0.000 0.524 53 L N 0.280 121.532 121.223 0.048 0.000 2.305 53 L HA 0.140 4.513 4.340 0.055 0.000 0.281 53 L C -0.711 176.252 176.870 0.155 0.000 1.085 53 L CA 0.150 55.034 54.840 0.073 0.000 0.813 53 L CB 1.183 43.249 42.059 0.012 0.000 1.157 53 L HN -0.869 7.357 8.230 0.021 0.017 0.436 54 M N 5.521 125.198 119.600 0.129 0.000 2.162 54 M HA 0.160 4.866 4.480 0.126 -0.150 0.356 54 M C -0.673 175.707 176.300 0.133 0.000 1.303 54 M CA 0.598 55.971 55.300 0.121 0.000 1.116 54 M CB 0.607 33.258 32.600 0.084 0.000 1.632 54 M HN 0.373 8.728 8.290 0.108 0.000 0.469 55 I N -3.000 117.621 120.570 0.085 0.000 2.686 55 I HA 0.656 4.980 4.170 0.094 -0.097 0.295 55 I C -2.165 173.923 176.117 -0.048 0.000 1.114 55 I CA -1.956 59.369 61.300 0.041 0.000 1.038 55 I CB 3.859 41.871 38.000 0.019 0.000 1.238 55 I HN -0.158 8.088 8.210 0.060 0.000 0.420 56 D N 5.274 125.645 120.400 -0.049 0.000 2.441 56 D HA 0.249 4.848 4.640 -0.068 0.000 0.221 56 D C -1.175 175.045 176.300 -0.133 0.000 1.156 56 D CA 0.443 54.396 54.000 -0.078 0.000 0.896 56 D CB 0.088 40.852 40.800 -0.060 0.000 1.028 56 D HN 0.264 8.623 8.370 -0.018 0.000 0.509 57 V N 6.314 126.133 119.914 -0.158 0.000 2.328 57 V HA 0.605 4.855 4.120 -0.233 -0.270 0.278 57 V C -2.167 173.847 176.094 -0.133 0.000 1.021 57 V CA -1.833 60.347 62.300 -0.200 0.000 0.838 57 V CB 1.161 32.818 31.823 -0.278 0.000 0.999 57 V HN -0.164 7.947 8.190 -0.132 0.000 0.447 58 V N 8.417 128.230 119.914 -0.169 0.000 2.583 58 V HA 0.122 4.061 4.120 -0.302 0.000 0.287 58 V C -1.985 174.004 176.094 -0.175 0.000 1.051 58 V CA -0.436 61.726 62.300 -0.230 0.000 1.010 58 V CB 1.336 33.020 31.823 -0.231 0.000 0.988 58 V HN 0.189 8.272 8.190 -0.179 0.000 0.478 59 F N 4.955 124.823 119.950 -0.136 0.000 2.631 59 F HA 0.382 4.787 4.527 -0.203 0.000 0.350 59 F C -2.139 173.604 175.800 -0.096 0.000 1.080 59 F CA -2.238 55.669 58.000 -0.155 0.000 1.026 59 F CB 1.969 40.871 39.000 -0.164 0.000 1.347 59 F HN -0.274 7.477 8.300 -0.916 0.000 0.501 60 D N 0.401 120.943 120.400 0.237 0.000 2.757 60 D HA 0.231 4.923 4.640 0.087 0.000 0.249 60 D C 0.141 176.574 176.300 0.221 0.000 1.168 60 D CA -0.754 53.339 54.000 0.155 0.000 0.870 60 D CB 3.150 43.989 40.800 0.064 0.000 1.411 60 D HN 0.190 8.697 8.370 0.227 0.000 0.525 61 K N 5.058 125.595 120.400 0.227 0.000 2.057 61 K HA -0.302 4.148 4.320 0.218 0.000 0.207 61 K C 1.771 178.430 176.600 0.099 0.000 1.049 61 K CA 3.285 59.686 56.287 0.190 0.000 0.931 61 K CB 0.224 32.841 32.500 0.195 0.000 0.714 61 K HN 0.618 8.985 8.250 0.195 0.000 0.440 62 E N -1.993 118.260 120.200 0.088 0.000 2.110 62 E HA -0.375 4.010 4.350 0.059 0.000 0.193 62 E C 1.376 178.029 176.600 0.088 0.000 0.988 62 E CA 3.410 59.852 56.400 0.071 0.000 0.804 62 E CB -0.091 29.647 29.700 0.063 0.000 0.745 62 E HN -0.609 7.984 8.360 0.091 -0.179 0.458 63 D N 0.001 120.462 120.400 0.102 0.000 2.104 63 D HA -0.289 4.454 4.640 0.170 0.000 0.194 63 D C 1.962 178.366 176.300 0.173 0.000 0.994 63 D CA 3.366 57.451 54.000 0.141 0.000 0.830 63 D CB -0.028 40.835 40.800 0.105 0.000 0.959 63 D HN -0.473 7.871 8.370 0.095 0.082 0.452 64 L N -0.280 120.995 121.223 0.087 0.000 1.970 64 L HA -0.459 3.960 4.340 0.131 0.000 0.212 64 L C 1.806 178.740 176.870 0.106 0.000 1.071 64 L CA 3.968 58.844 54.840 0.059 0.000 0.751 64 L CB -0.269 41.714 42.059 -0.127 0.000 0.889 64 L HN -0.479 7.787 8.230 0.060 0.000 0.432 65 A N -1.957 120.875 122.820 0.019 0.000 1.877 65 A HA -0.384 3.922 4.320 -0.022 0.000 0.216 65 A C 2.349 180.012 177.584 0.131 0.000 1.186 65 A CA 3.386 55.441 52.037 0.030 0.000 0.620 65 A CB -1.032 17.963 19.000 -0.008 0.000 0.822 65 A HN -0.514 7.631 8.150 -0.008 0.000 0.443 66 E N -1.745 118.538 120.200 0.137 0.000 2.077 66 E HA -0.319 4.089 4.350 0.097 0.000 0.193 66 E C 2.408 179.117 176.600 0.181 0.000 0.989 66 E CA 2.819 59.301 56.400 0.137 0.000 0.800 66 E CB -0.130 29.645 29.700 0.126 0.000 0.746 66 E HN -0.132 8.301 8.360 0.122 0.000 0.452 67 Y N 1.407 121.794 120.300 0.146 0.000 2.242 67 Y HA -0.422 4.200 4.550 0.120 0.000 0.291 67 Y C 1.940 177.938 175.900 0.163 0.000 1.137 67 Y CA 3.711 61.916 58.100 0.175 0.000 1.181 67 Y CB 0.225 38.876 38.460 0.318 0.000 0.989 67 Y HN 0.356 8.750 8.280 0.380 0.115 0.527 68 Y N -0.513 119.892 120.300 0.175 0.000 2.097 68 Y HA -0.615 4.010 4.550 0.124 0.000 0.282 68 Y C 1.850 177.748 175.900 -0.004 0.000 1.152 68 Y CA 4.396 62.545 58.100 0.082 0.000 1.136 68 Y CB -0.036 38.450 38.460 0.043 0.000 0.975 68 Y HN 0.476 8.844 8.280 0.454 0.184 0.498 69 E N -3.151 117.122 120.200 0.121 0.000 2.106 69 E HA -0.361 3.993 4.350 0.006 0.000 0.192 69 E C 1.715 178.274 176.600 -0.069 0.000 0.984 69 E CA 2.594 59.007 56.400 0.021 0.000 0.806 69 E CB -0.093 29.637 29.700 0.051 0.000 0.750 69 E HN -0.665 7.814 8.360 0.198 0.000 0.458 70 E N -2.132 118.009 120.200 -0.099 0.000 2.110 70 E HA -0.244 4.030 4.350 -0.125 0.000 0.193 70 E C 1.700 178.136 176.600 -0.273 0.000 0.988 70 E CA 2.032 58.326 56.400 -0.178 0.000 0.804 70 E CB 0.211 29.788 29.700 -0.204 0.000 0.745 70 E HN -0.583 7.681 8.360 -0.046 0.069 0.458 71 A N -2.608 119.987 122.820 -0.376 0.000 1.835 71 A HA -0.129 3.942 4.320 -0.415 0.000 0.215 71 A C 0.776 178.225 177.584 -0.226 0.000 1.199 71 A CA 1.501 53.313 52.037 -0.375 0.000 0.615 71 A CB 0.664 19.426 19.000 -0.396 0.000 0.838 71 A HN 0.085 7.912 8.150 -0.372 0.100 0.444 72 G N -2.415 106.263 108.800 -0.203 0.000 2.207 72 G HA2 -0.377 3.511 3.960 -0.121 0.000 0.216 72 G HA3 -0.377 3.514 3.960 -0.115 0.000 0.216 72 G C -0.601 174.237 174.900 -0.104 0.000 1.053 72 G CA -0.340 44.679 45.100 -0.136 0.000 0.764 72 G HN -0.461 7.682 8.290 -0.244 0.000 0.495 73 I N -0.296 120.183 120.570 -0.152 0.000 2.634 73 I HA -0.098 4.041 4.170 -0.052 0.000 0.284 73 I C -1.815 174.310 176.117 0.013 0.000 1.124 73 I CA 0.522 61.767 61.300 -0.092 0.000 1.417 73 I CB 0.793 38.705 38.000 -0.146 0.000 1.396 73 I HN -0.350 7.710 8.210 -0.249 0.000 0.571 74 H N 7.218 126.248 119.070 -0.067 0.000 3.233 74 H HA 0.290 4.827 4.556 -0.032 0.000 0.351 74 H C -2.471 172.846 175.328 -0.019 0.000 1.551 74 H CA -1.581 54.444 56.048 -0.039 0.000 1.545 74 H CB 0.612 30.350 29.762 -0.039 0.000 2.269 74 H HN 0.102 8.411 8.280 0.050 0.000 0.701 75 P HA 0.205 4.634 4.420 0.014 0.000 0.256 75 P C -1.463 175.842 177.300 0.007 0.000 1.189 75 P CA -0.713 62.375 63.100 -0.019 0.000 0.808 75 P CB 0.141 31.816 31.700 -0.041 0.000 0.793 76 P HA -0.040 4.461 4.420 0.136 0.000 0.214 76 P C -0.317 177.007 177.300 0.041 0.000 1.162 76 P CA 0.889 64.039 63.100 0.083 0.000 0.874 76 P CB 0.870 32.612 31.700 0.069 0.000 0.784 77 E N -3.376 116.839 120.200 0.026 0.000 2.389 77 E HA 0.191 4.548 4.350 0.012 0.000 0.281 77 E C -2.402 174.206 176.600 0.013 0.000 1.072 77 E CA -1.576 54.834 56.400 0.016 0.000 0.845 77 E CB 1.422 31.132 29.700 0.018 0.000 1.239 77 E HN -0.360 8.016 8.360 0.027 0.000 0.434 78 P HA 0.282 4.708 4.420 0.011 0.000 0.277 78 P C -1.198 176.108 177.300 0.009 0.000 1.276 78 P CA -0.292 62.814 63.100 0.009 0.000 0.788 78 P CB 0.706 32.410 31.700 0.007 0.000 1.114 79 I N -2.581 117.995 120.570 0.009 0.000 3.171 79 I HA 0.107 4.282 4.170 0.008 0.000 0.329 79 I C -1.415 174.707 176.117 0.007 0.000 1.522 79 I CA -0.059 61.245 61.300 0.008 0.000 0.948 79 I CB -0.469 37.536 38.000 0.008 0.000 1.527 79 I HN 0.122 8.338 8.210 0.009 0.000 0.547 80 A N 0.462 123.285 122.820 0.006 0.000 2.475 80 A HA 0.295 4.618 4.320 0.005 0.000 0.301 80 A C -0.597 176.989 177.584 0.005 0.000 1.059 80 A CA -0.019 52.022 52.037 0.005 0.000 0.710 80 A CB 1.745 20.748 19.000 0.006 0.000 1.288 80 A HN -0.460 7.694 8.150 0.007 0.000 0.408 81 A N 1.906 124.729 122.820 0.004 0.000 1.825 81 A HA -0.193 4.129 4.320 0.004 0.000 0.214 81 A C 0.926 178.512 177.584 0.003 0.000 1.206 81 A CA 1.225 53.265 52.037 0.004 0.000 0.609 81 A CB -0.051 18.951 19.000 0.003 0.000 0.851 81 A HN 0.679 8.831 8.150 0.004 0.000 0.445 82 A N -2.304 120.518 122.820 0.003 0.000 1.969 82 A HA 0.699 5.021 4.320 0.002 0.000 0.205 82 A C 0.602 178.188 177.584 0.002 0.000 1.364 82 A CA 1.537 53.575 52.037 0.002 0.000 0.756 82 A CB 0.412 19.413 19.000 0.002 0.000 0.988 82 A HN 0.598 8.750 8.150 0.003 0.000 0.490 83 A N 0.000 122.822 122.820 0.003 0.000 2.254 83 A HA 0.000 4.322 4.320 0.003 0.000 0.244 83 A CA 0.000 52.039 52.037 0.003 0.000 0.836 83 A CB 0.000 19.001 19.000 0.002 0.000 0.831 83 A HN 0.000 8.152 8.150 0.003 0.000 0.486