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 2k2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSWMQNLKNY QHLRDPSEYM SQVYGDPLAY LQETTKFVTE REYYEDFGYG DATA SEQUENCE ECFNSTESEV QCELITGEFD PKLLPYDKRL AWHFKEFCYK TSAHGIPMIG DATA SEQUENCE EAPLEHHHHH H 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 4.480 4.480 -0.001 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 S N 2.809 118.435 115.700 -0.123 0.000 2.402 2 S HA -0.302 4.059 4.470 -0.183 0.000 0.233 2 S C 1.913 176.366 174.600 -0.245 0.000 1.030 2 S CA 3.248 61.304 58.200 -0.240 0.000 1.003 2 S CB -0.127 62.844 63.200 -0.382 0.000 0.813 2 S HN 0.482 8.718 8.310 -0.124 0.000 0.477 3 W N 0.933 122.202 121.300 -0.053 0.000 2.363 3 W HA -0.196 4.432 4.660 -0.052 0.000 0.296 3 W C 1.647 178.107 176.519 -0.098 0.000 1.212 3 W CA 1.975 59.284 57.345 -0.060 0.000 1.260 3 W CB -0.374 29.061 29.460 -0.041 0.000 1.131 3 W HN -0.276 7.838 8.180 -0.070 0.024 0.530 4 M N -1.046 118.609 119.600 0.092 0.000 2.149 4 M HA -0.455 3.971 4.480 -0.091 0.000 0.261 4 M C 2.045 178.288 176.300 -0.094 0.000 1.064 4 M CA 2.860 58.129 55.300 -0.053 0.000 1.102 4 M CB -0.951 31.605 32.600 -0.074 0.000 1.369 4 M HN -0.375 7.984 8.290 0.114 0.000 0.408 5 Q N -1.737 118.014 119.800 -0.082 0.000 2.079 5 Q HA -0.336 3.941 4.340 -0.105 0.000 0.200 5 Q C 2.668 178.583 176.000 -0.141 0.000 0.974 5 Q CA 3.081 58.818 55.803 -0.110 0.000 0.840 5 Q CB -0.665 28.003 28.738 -0.117 0.000 0.898 5 Q HN -0.494 7.638 8.270 -0.067 0.098 0.430 6 N N 0.426 119.051 118.700 -0.124 0.000 2.069 6 N HA -0.293 4.365 4.740 -0.136 0.000 0.191 6 N C 2.617 177.897 175.510 -0.382 0.000 1.031 6 N CA 3.291 56.260 53.050 -0.135 0.000 0.852 6 N CB 0.055 38.567 38.487 0.041 0.000 1.018 6 N HN -0.121 8.122 8.380 -0.098 0.079 0.423 7 L N -1.822 119.249 121.223 -0.253 0.000 2.027 7 L HA -0.219 3.767 4.340 -0.590 0.000 0.206 7 L C 2.190 178.838 176.870 -0.370 0.000 1.074 7 L CA 2.866 57.497 54.840 -0.349 0.000 0.745 7 L CB -0.820 41.201 42.059 -0.062 0.000 0.898 7 L HN 0.232 8.415 8.230 -0.079 0.000 0.433 8 K N -1.901 118.373 120.400 -0.210 0.000 2.280 8 K HA -0.293 4.018 4.320 -0.015 0.000 0.202 8 K C 2.310 178.846 176.600 -0.106 0.000 1.047 8 K CA 2.648 58.872 56.287 -0.105 0.000 0.942 8 K CB -0.883 31.552 32.500 -0.109 0.000 0.739 8 K HN -0.138 8.000 8.250 -0.187 0.000 0.457 9 N N 0.243 118.810 118.700 -0.222 0.000 2.205 9 N HA -0.286 4.588 4.740 -0.054 -0.167 0.186 9 N C -0.291 175.216 175.510 -0.005 0.000 1.015 9 N CA 2.581 55.554 53.050 -0.128 0.000 0.862 9 N CB 0.665 39.078 38.487 -0.122 0.000 0.986 9 N HN -0.456 7.717 8.380 -0.298 0.028 0.429 10 Y N -7.156 113.178 120.300 0.057 0.000 2.513 10 Y HA 0.217 4.794 4.550 0.044 0.000 0.341 10 Y C -1.752 174.199 175.900 0.084 0.000 1.075 10 Y CA -3.663 54.467 58.100 0.049 0.000 1.190 10 Y CB -1.581 36.886 38.460 0.012 0.000 1.111 10 Y HN -0.505 7.252 8.280 -0.651 0.133 0.644 11 Q N 4.048 123.942 119.800 0.157 0.000 2.442 11 Q HA -0.198 4.226 4.340 0.139 0.000 0.244 11 Q C -0.393 175.707 176.000 0.168 0.000 1.302 11 Q CA 0.225 56.117 55.803 0.148 0.000 0.889 11 Q CB -1.068 27.765 28.738 0.158 0.000 1.578 11 Q HN 0.339 8.692 8.270 0.139 0.000 0.526 12 H N 4.924 124.053 119.070 0.098 0.000 2.294 12 H HA -0.106 4.485 4.556 0.058 0.000 0.306 12 H C -0.170 175.143 175.328 -0.026 0.000 1.065 12 H CA 1.111 57.195 56.048 0.059 0.000 1.343 12 H CB 0.978 30.799 29.762 0.097 0.000 1.396 12 H HN 0.341 8.821 8.280 0.334 0.000 0.506 13 L N -2.329 118.884 121.223 -0.017 0.000 3.192 13 L HA 0.305 4.547 4.340 -0.164 0.000 0.200 13 L C -0.214 176.548 176.870 -0.180 0.000 1.356 13 L CA 0.030 54.776 54.840 -0.156 0.000 2.253 13 L CB 1.983 43.913 42.059 -0.216 0.000 2.210 13 L HN -0.180 8.085 8.230 0.057 0.000 0.943 14 R N -3.078 117.330 120.500 -0.153 0.000 2.522 14 R HA 0.128 4.321 4.340 -0.246 0.000 0.418 14 R C -1.902 174.313 176.300 -0.141 0.000 0.973 14 R CA -0.811 55.175 56.100 -0.189 0.000 1.096 14 R CB -0.619 29.567 30.300 -0.190 0.000 1.449 14 R HN -0.139 8.057 8.270 -0.123 0.000 0.622 15 D N 3.234 123.599 120.400 -0.057 0.000 2.426 15 D HA -0.012 4.622 4.640 -0.011 0.000 0.261 15 D C -0.294 176.040 176.300 0.058 0.000 1.245 15 D CA -0.228 53.779 54.000 0.011 0.000 0.917 15 D CB 0.101 40.942 40.800 0.069 0.000 1.123 15 D HN 0.125 8.473 8.370 -0.036 0.000 0.508 16 P HA 0.070 4.517 4.420 0.045 0.000 0.245 16 P C 0.751 178.160 177.300 0.182 0.000 1.206 16 P CA 0.736 63.886 63.100 0.084 0.000 0.781 16 P CB 0.994 32.703 31.700 0.014 0.000 0.994 17 S N 0.949 116.722 115.700 0.121 0.000 2.404 17 S HA -0.462 4.030 4.470 0.036 0.000 0.230 17 S C 1.912 176.552 174.600 0.067 0.000 1.046 17 S CA 4.447 62.686 58.200 0.065 0.000 1.135 17 S CB -0.564 62.650 63.200 0.022 0.000 1.056 17 S HN 0.086 8.391 8.310 0.096 0.063 0.426 18 E N 0.166 120.409 120.200 0.071 0.000 2.110 18 E HA -0.257 4.075 4.350 -0.031 0.000 0.193 18 E C 2.426 178.977 176.600 -0.081 0.000 0.988 18 E CA 2.549 58.930 56.400 -0.032 0.000 0.804 18 E CB -0.526 29.113 29.700 -0.101 0.000 0.745 18 E HN 0.345 8.768 8.360 0.105 0.000 0.458 19 Y N -2.216 118.093 120.300 0.015 0.000 2.224 19 Y HA -0.400 4.210 4.550 0.100 0.000 0.289 19 Y C 2.415 178.289 175.900 -0.044 0.000 1.146 19 Y CA 3.572 61.725 58.100 0.088 0.000 1.182 19 Y CB -0.473 38.100 38.460 0.188 0.000 0.983 19 Y HN -0.279 8.233 8.280 0.412 0.015 0.524 20 M N -3.847 115.821 119.600 0.112 0.000 2.394 20 M HA -0.267 4.211 4.480 -0.004 0.000 0.264 20 M C 1.178 177.424 176.300 -0.090 0.000 1.073 20 M CA 3.352 58.654 55.300 0.002 0.000 1.111 20 M CB 0.064 32.681 32.600 0.028 0.000 1.401 20 M HN 0.191 8.580 8.290 0.166 0.000 0.448 21 S N -3.491 112.156 115.700 -0.088 0.000 2.503 21 S HA -0.064 4.351 4.470 -0.091 0.000 0.217 21 S C 0.699 175.207 174.600 -0.153 0.000 0.999 21 S CA 1.167 59.308 58.200 -0.098 0.000 0.914 21 S CB 0.618 63.788 63.200 -0.051 0.000 0.782 21 S HN -0.565 7.595 8.310 -0.049 0.121 0.520 22 Q N 0.078 119.723 119.800 -0.258 0.000 2.269 22 Q HA -0.056 4.201 4.340 -0.138 0.000 0.201 22 Q C 0.457 176.020 176.000 -0.728 0.000 0.946 22 Q CA 0.693 56.290 55.803 -0.344 0.000 0.877 22 Q CB 0.675 29.213 28.738 -0.334 0.000 0.963 22 Q HN -0.278 7.613 8.270 -0.240 0.235 0.472 23 V N 2.387 121.680 119.914 -1.034 0.000 2.450 23 V HA -0.204 2.699 4.120 -2.029 0.000 0.264 23 V C -0.516 175.228 176.094 -0.584 0.000 0.996 23 V CA 0.379 61.965 62.300 -1.189 0.000 1.138 23 V CB -0.907 30.508 31.823 -0.680 0.000 1.051 23 V HN -0.542 7.173 8.190 -0.791 0.000 0.470 24 Y N 6.608 126.784 120.300 -0.207 0.000 3.007 24 Y HA 0.305 4.869 4.550 -0.076 -0.059 0.390 24 Y C -1.416 174.489 175.900 0.008 0.000 1.065 24 Y CA -2.483 55.579 58.100 -0.062 0.000 1.845 24 Y CB -2.401 36.054 38.460 -0.009 0.000 1.828 24 Y HN -0.126 7.038 8.280 -1.860 0.000 0.458 25 G N -0.659 108.129 108.800 -0.020 0.000 3.218 25 G HA2 0.044 4.069 3.960 0.108 0.000 0.143 25 G HA3 0.044 4.064 3.960 0.100 0.000 0.143 25 G C -2.524 172.354 174.900 -0.038 0.000 1.220 25 G CA 0.344 45.472 45.100 0.047 0.000 1.382 25 G HN -0.529 7.563 8.290 -0.148 0.109 0.682 26 D N 2.156 122.528 120.400 -0.047 0.000 2.280 26 D HA 0.595 5.180 4.640 -0.092 0.000 0.236 26 D C -0.642 175.636 176.300 -0.037 0.000 1.082 26 D CA -1.940 52.008 54.000 -0.088 0.000 0.834 26 D CB 1.574 42.273 40.800 -0.168 0.000 1.100 26 D HN 0.065 8.433 8.370 -0.003 0.000 0.486 27 P HA -0.194 4.213 4.420 -0.022 0.000 0.217 27 P C 1.241 178.559 177.300 0.031 0.000 1.148 27 P CA 2.216 65.312 63.100 -0.006 0.000 0.828 27 P CB 0.288 31.986 31.700 -0.004 0.000 0.783 28 L N -2.552 118.683 121.223 0.020 0.000 2.079 28 L HA -0.288 4.074 4.340 0.036 0.000 0.210 28 L C 2.156 179.069 176.870 0.071 0.000 1.081 28 L CA 3.053 57.915 54.840 0.036 0.000 0.752 28 L CB -1.132 40.934 42.059 0.011 0.000 0.896 28 L HN -0.150 8.059 8.230 0.003 0.023 0.433 29 A N -0.344 122.508 122.820 0.053 0.000 1.858 29 A HA -0.275 4.096 4.320 0.084 0.000 0.216 29 A C 1.954 179.481 177.584 -0.094 0.000 1.190 29 A CA 2.882 54.918 52.037 -0.001 0.000 0.617 29 A CB -0.874 18.086 19.000 -0.067 0.000 0.827 29 A HN -0.224 7.819 8.150 0.029 0.124 0.443 30 Y N -1.953 118.254 120.300 -0.155 0.000 2.509 30 Y HA -0.153 4.272 4.550 -0.208 0.000 0.293 30 Y C 2.082 177.920 175.900 -0.105 0.000 1.133 30 Y CA 2.913 60.926 58.100 -0.145 0.000 1.283 30 Y CB -0.395 38.004 38.460 -0.101 0.000 1.001 30 Y HN -0.726 7.672 8.280 0.197 0.000 0.555 31 L N -0.577 120.670 121.223 0.039 0.000 2.017 31 L HA -0.491 3.850 4.340 0.002 0.000 0.208 31 L C 2.228 179.068 176.870 -0.049 0.000 1.073 31 L CA 3.236 58.077 54.840 0.002 0.000 0.745 31 L CB -0.686 41.388 42.059 0.026 0.000 0.894 31 L HN -0.145 8.000 8.230 0.064 0.123 0.432 32 Q N -1.224 118.537 119.800 -0.065 0.000 2.096 32 Q HA -0.410 3.898 4.340 -0.053 0.000 0.204 32 Q C 2.152 178.023 176.000 -0.214 0.000 0.982 32 Q CA 2.964 58.682 55.803 -0.141 0.000 0.850 32 Q CB -0.615 27.937 28.738 -0.310 0.000 0.901 32 Q HN -0.459 7.800 8.270 -0.018 0.000 0.422 33 E N -1.110 118.843 120.200 -0.412 0.000 2.013 33 E HA -0.385 3.398 4.350 -0.945 0.000 0.202 33 E C 2.236 178.749 176.600 -0.145 0.000 1.018 33 E CA 3.255 59.331 56.400 -0.540 0.000 0.834 33 E CB -0.262 28.924 29.700 -0.856 0.000 0.770 33 E HN -0.157 7.889 8.360 -0.414 0.066 0.459 34 T N -2.184 112.214 114.554 -0.260 0.000 2.833 34 T HA -0.263 3.770 4.350 -0.529 0.000 0.269 34 T C 1.288 175.881 174.700 -0.179 0.000 1.054 34 T CA 3.110 64.973 62.100 -0.394 0.000 1.135 34 T CB -0.103 68.426 68.868 -0.565 0.000 0.869 34 T HN -0.197 7.894 8.240 -0.248 0.000 0.466 35 T N 1.237 115.731 114.554 -0.099 0.000 2.770 35 T HA -0.244 4.054 4.350 -0.086 0.000 0.263 35 T C 1.144 175.835 174.700 -0.015 0.000 1.039 35 T CA 3.452 65.517 62.100 -0.060 0.000 1.142 35 T CB 0.176 69.019 68.868 -0.040 0.000 0.868 35 T HN -0.519 7.636 8.240 -0.103 0.024 0.435 36 K N -2.301 118.121 120.400 0.038 0.000 2.098 36 K HA 0.054 4.359 4.320 -0.026 0.000 0.203 36 K C 0.446 177.052 176.600 0.010 0.000 1.051 36 K CA -0.469 55.818 56.287 -0.000 0.000 0.957 36 K CB 0.995 33.486 32.500 -0.014 0.000 0.738 36 K HN -0.453 7.838 8.250 0.069 0.000 0.447 37 F N -1.323 118.530 119.950 -0.161 0.000 2.329 37 F HA -0.412 4.084 4.527 -0.051 0.000 0.418 37 F C -0.660 174.848 175.800 -0.485 0.000 1.164 37 F CA 0.623 58.505 58.000 -0.195 0.000 1.372 37 F CB -1.524 37.407 39.000 -0.115 0.000 2.058 37 F HN -0.102 8.348 8.300 0.249 0.000 0.769 38 V N -4.245 115.028 119.914 -1.068 0.000 2.559 38 V HA -0.370 2.788 4.120 -1.603 0.000 0.135 38 V C -1.630 173.873 176.094 -0.985 0.000 0.457 38 V CA 1.305 62.812 62.300 -1.321 0.000 1.255 38 V CB -1.099 30.015 31.823 -1.183 0.000 1.469 38 V HN -0.158 7.547 8.190 -0.807 0.000 1.017 39 T N -5.588 108.455 114.554 -0.853 0.000 3.427 39 T HA 0.124 4.296 4.350 -0.297 0.000 0.306 39 T C -1.693 172.784 174.700 -0.372 0.000 1.733 39 T CA -1.310 60.538 62.100 -0.420 0.000 1.599 39 T CB -0.469 68.261 68.868 -0.231 0.000 0.964 39 T HN -0.314 7.252 8.240 -1.028 0.057 0.701 40 E N 0.563 120.515 120.200 -0.414 0.000 2.584 40 E HA 0.018 4.225 4.350 -0.239 0.000 0.295 40 E C -0.940 175.225 176.600 -0.725 0.000 1.109 40 E CA -0.343 55.837 56.400 -0.365 0.000 0.900 40 E CB 3.193 32.742 29.700 -0.251 0.000 1.195 40 E HN -0.525 7.581 8.360 -0.423 0.000 0.433 41 R N 4.570 124.759 120.500 -0.519 0.000 2.070 41 R HA -0.347 3.323 4.340 -1.116 0.000 0.232 41 R C 1.341 177.366 176.300 -0.459 0.000 1.138 41 R CA 3.167 58.920 56.100 -0.579 0.000 0.936 41 R CB -0.059 30.165 30.300 -0.126 0.000 0.839 41 R HN 0.635 8.742 8.270 -0.272 0.000 0.429 42 E N -1.310 118.747 120.200 -0.239 0.000 2.171 42 E HA -0.469 3.862 4.350 -0.032 0.000 0.197 42 E C 1.889 178.243 176.600 -0.411 0.000 0.997 42 E CA 2.743 59.041 56.400 -0.169 0.000 0.810 42 E CB -0.440 29.253 29.700 -0.012 0.000 0.738 42 E HN -0.152 8.380 8.360 -0.184 -0.282 0.467 43 Y N 0.029 119.967 120.300 -0.604 0.000 2.081 43 Y HA -0.398 3.741 4.550 -0.686 0.000 0.280 43 Y C 0.558 176.328 175.900 -0.217 0.000 1.163 43 Y CA 3.394 61.175 58.100 -0.532 0.000 1.135 43 Y CB 0.547 38.741 38.460 -0.444 0.000 0.970 43 Y HN -0.483 7.505 8.280 -0.325 0.098 0.498 44 Y N -10.197 110.297 120.300 0.323 0.000 2.708 44 Y HA 0.242 4.886 4.550 0.156 0.000 0.287 44 Y C -0.482 175.507 175.900 0.148 0.000 1.145 44 Y CA -2.739 55.523 58.100 0.271 0.000 1.249 44 Y CB -1.021 37.719 38.460 0.466 0.000 1.152 44 Y HN -0.615 7.303 8.280 -0.604 0.000 0.532 45 E N 0.515 120.813 120.200 0.164 0.000 2.489 45 E HA 0.126 4.904 4.350 0.271 -0.265 0.208 45 E C -0.663 176.056 176.600 0.199 0.000 0.814 45 E CA 0.256 56.778 56.400 0.203 0.000 1.348 45 E CB 1.847 31.634 29.700 0.146 0.000 1.334 45 E HN -0.168 7.990 8.360 -0.013 0.194 0.672 46 D N -0.201 120.288 120.400 0.149 0.000 2.929 46 D HA 0.006 4.790 4.640 0.240 0.000 0.291 46 D C -0.636 175.843 176.300 0.298 0.000 1.086 46 D CA 1.353 55.509 54.000 0.261 0.000 0.971 46 D CB 3.444 44.460 40.800 0.361 0.000 1.275 46 D HN -0.242 8.023 8.370 0.028 0.122 0.469 47 F N -2.837 117.013 119.950 -0.167 0.000 2.745 47 F HA 0.471 4.804 4.527 -0.324 0.000 0.343 47 F C -1.846 173.628 175.800 -0.543 0.000 1.196 47 F CA -2.333 55.483 58.000 -0.306 0.000 1.021 47 F CB 1.071 39.967 39.000 -0.173 0.000 1.297 47 F HN -0.010 8.200 8.300 -0.150 0.000 0.486 48 G N 1.012 109.212 108.800 -1.000 0.000 2.578 48 G HA2 0.291 4.003 3.960 -0.721 0.000 0.302 48 G HA3 0.291 3.778 3.960 -1.014 -0.136 0.302 48 G C -1.773 172.490 174.900 -1.062 0.000 1.243 48 G CA -0.042 44.435 45.100 -1.039 0.000 0.843 48 G HN -0.714 6.829 8.290 -1.244 0.000 0.486 49 Y N -3.829 116.486 120.300 0.026 0.000 2.560 49 Y HA -0.471 4.347 4.550 0.446 0.000 0.281 49 Y C -1.879 174.162 175.900 0.236 0.000 0.910 49 Y CA 0.804 59.059 58.100 0.258 0.000 1.048 49 Y CB -1.535 36.903 38.460 -0.037 0.000 0.874 49 Y HN 0.177 8.619 8.280 -0.280 -0.330 0.713 50 G N -3.272 105.902 108.800 0.623 0.000 3.265 50 G HA2 0.231 4.399 3.960 0.347 0.000 0.171 50 G HA3 0.231 4.453 3.960 0.382 -0.033 0.171 50 G C -0.423 174.794 174.900 0.528 0.000 1.110 50 G CA 0.003 45.394 45.100 0.485 0.000 0.855 50 G HN -0.334 8.496 8.290 0.900 0.000 0.658 51 E N 1.458 121.911 120.200 0.423 0.000 2.333 51 E HA -0.326 4.467 4.350 0.085 -0.392 0.200 51 E C 2.151 178.581 176.600 -0.283 0.000 1.010 51 E CA 2.681 59.087 56.400 0.009 0.000 0.841 51 E CB -0.468 29.201 29.700 -0.052 0.000 0.757 51 E HN 0.140 8.844 8.360 0.573 0.000 0.508 52 C N -2.518 116.792 119.300 0.017 0.000 2.422 52 C HA -0.326 3.970 4.460 -0.273 0.000 0.286 52 C C 0.337 175.186 174.990 -0.234 0.000 1.412 52 C CA 3.454 62.418 59.018 -0.090 0.000 1.786 52 C CB -0.862 26.965 27.740 0.146 0.000 1.835 52 C HN 0.001 8.361 8.230 0.309 0.056 0.533 53 F N -4.043 115.734 119.950 -0.289 0.000 2.421 53 F HA 0.126 4.440 4.527 -0.355 0.000 0.270 53 F C -0.072 175.641 175.800 -0.146 0.000 0.894 53 F CA 0.822 58.567 58.000 -0.425 0.000 1.128 53 F CB 1.785 40.049 39.000 -1.225 0.000 1.011 53 F HN -0.007 8.367 8.300 0.210 0.052 0.788 54 N N 0.165 119.011 118.700 0.243 0.000 2.371 54 N HA -0.081 4.985 4.740 0.269 -0.164 0.243 54 N C 0.785 176.486 175.510 0.318 0.000 1.287 54 N CA -0.651 52.576 53.050 0.295 0.000 0.911 54 N CB 0.206 38.903 38.487 0.350 0.000 1.142 54 N HN -0.535 8.038 8.380 0.321 0.000 0.451 55 S N -1.112 114.762 115.700 0.290 0.000 2.763 55 S HA 0.054 4.693 4.470 0.282 0.000 0.237 55 S C -0.544 174.207 174.600 0.251 0.000 0.966 55 S CA -0.387 57.969 58.200 0.260 0.000 1.017 55 S CB -1.069 62.230 63.200 0.165 0.000 0.780 55 S HN 0.399 8.865 8.310 0.261 0.000 0.476 56 T N -0.027 114.765 114.554 0.396 0.000 2.816 56 T HA 0.148 4.574 4.350 0.127 0.000 0.299 56 T C -2.717 172.254 174.700 0.452 0.000 1.230 56 T CA -1.830 60.447 62.100 0.295 0.000 1.007 56 T CB 0.930 69.970 68.868 0.287 0.000 1.289 56 T HN -0.728 7.903 8.240 0.503 -0.089 0.508 57 E N 1.098 121.500 120.200 0.335 0.000 2.248 57 E HA 0.380 4.941 4.350 0.353 0.000 0.267 57 E C -2.541 174.191 176.600 0.220 0.000 0.877 57 E CA -1.304 55.289 56.400 0.322 0.000 0.759 57 E CB 2.054 31.937 29.700 0.304 0.000 1.182 57 E HN 0.177 8.674 8.360 0.229 0.000 0.418 58 S N 3.198 119.001 115.700 0.171 0.000 2.713 58 S HA 0.150 4.706 4.470 0.144 0.000 0.296 58 S C 0.300 174.905 174.600 0.009 0.000 1.114 58 S CA -1.832 56.420 58.200 0.086 0.000 0.997 58 S CB 1.660 64.869 63.200 0.015 0.000 1.249 58 S HN 0.250 8.668 8.310 0.180 0.000 0.534 59 E N 0.692 120.797 120.200 -0.159 0.000 2.070 59 E HA -0.199 4.113 4.350 -0.063 0.000 0.197 59 E C -0.276 176.292 176.600 -0.054 0.000 1.004 59 E CA 2.025 58.342 56.400 -0.139 0.000 0.805 59 E CB 0.130 29.655 29.700 -0.292 0.000 0.744 59 E HN 0.475 8.617 8.360 -0.363 0.000 0.451 60 V N -0.289 119.596 119.914 -0.048 0.000 2.432 60 V HA -0.000 4.127 4.120 0.012 0.000 0.275 60 V C -0.567 175.582 176.094 0.092 0.000 1.043 60 V CA -0.226 62.082 62.300 0.013 0.000 0.925 60 V CB 0.663 32.479 31.823 -0.013 0.000 0.985 60 V HN -0.406 7.729 8.190 -0.093 0.000 0.466 61 Q N 5.596 125.452 119.800 0.093 0.000 2.221 61 Q HA 0.211 4.774 4.340 0.123 -0.149 0.242 61 Q C -0.102 175.954 176.000 0.093 0.000 0.940 61 Q CA -1.363 54.500 55.803 0.100 0.000 0.896 61 Q CB 1.234 30.011 28.738 0.065 0.000 1.226 61 Q HN 0.208 8.518 8.270 0.067 0.000 0.463 62 C N 2.689 121.966 119.300 -0.037 0.000 2.419 62 C HA -0.285 3.703 4.460 -0.786 0.000 0.398 62 C C 1.033 175.985 174.990 -0.064 0.000 1.498 62 C CA 1.711 60.533 59.018 -0.327 0.000 1.494 62 C CB 0.910 28.410 27.740 -0.400 0.000 2.485 62 C HN 0.145 8.656 8.230 -0.023 -0.295 0.608 63 E N 8.933 129.177 120.200 0.073 0.000 2.515 63 E HA -0.239 4.198 4.350 0.145 0.000 0.201 63 E C 0.587 177.331 176.600 0.241 0.000 1.071 63 E CA 1.446 57.988 56.400 0.236 0.000 0.880 63 E CB -0.361 29.574 29.700 0.392 0.000 0.828 63 E HN 0.684 9.045 8.360 0.003 0.000 0.540 64 L N -0.951 120.445 121.223 0.289 0.000 2.064 64 L HA -0.298 4.138 4.340 0.161 0.000 0.216 64 L C 0.993 177.850 176.870 -0.023 0.000 1.077 64 L CA 2.957 57.903 54.840 0.178 0.000 0.766 64 L CB -0.593 41.570 42.059 0.173 0.000 0.890 64 L HN -0.731 7.517 8.230 0.196 0.099 0.435 65 I N -4.473 116.096 120.570 -0.001 0.000 2.810 65 I HA -0.080 4.068 4.170 -0.037 0.000 0.262 65 I C 1.170 177.268 176.117 -0.031 0.000 1.131 65 I CA 1.146 62.433 61.300 -0.023 0.000 1.453 65 I CB 1.163 39.159 38.000 -0.006 0.000 1.161 65 I HN -0.631 7.577 8.210 0.025 0.017 0.444 66 T N -2.513 112.035 114.554 -0.009 0.000 3.107 66 T HA 0.032 4.374 4.350 -0.013 0.000 0.249 66 T C 0.674 175.366 174.700 -0.013 0.000 1.096 66 T CA 0.309 62.406 62.100 -0.005 0.000 1.012 66 T CB 0.981 69.859 68.868 0.015 0.000 0.977 66 T HN 0.178 8.424 8.240 0.010 0.000 0.527 67 G N 0.736 109.514 108.800 -0.036 0.000 3.137 67 G HA2 0.202 4.139 3.960 -0.039 0.000 0.196 67 G HA3 0.202 4.437 3.960 0.006 -0.271 0.196 67 G C -2.753 172.059 174.900 -0.145 0.000 1.135 67 G CA -0.365 44.707 45.100 -0.047 0.000 0.803 67 G HN -0.447 7.744 8.290 -0.053 0.067 0.619 68 E N -1.302 118.806 120.200 -0.153 0.000 2.349 68 E HA 0.218 4.322 4.350 -0.411 0.000 0.290 68 E C -2.277 174.230 176.600 -0.155 0.000 0.901 68 E CA -0.139 56.110 56.400 -0.252 0.000 0.800 68 E CB 1.288 30.885 29.700 -0.171 0.000 1.303 68 E HN -0.034 8.296 8.360 -0.049 0.000 0.397 69 F N -1.241 118.667 119.950 -0.070 0.000 2.925 69 F HA 0.574 5.222 4.527 -0.098 -0.179 0.355 69 F C -0.522 175.213 175.800 -0.110 0.000 1.073 69 F CA -2.485 55.468 58.000 -0.078 0.000 1.127 69 F CB 0.910 39.898 39.000 -0.021 0.000 1.123 69 F HN -0.069 7.688 8.300 -0.905 0.000 0.551 70 D N 4.225 124.545 120.400 -0.135 0.000 2.478 70 D HA -0.020 4.540 4.640 -0.134 0.000 0.234 70 D C -1.218 175.045 176.300 -0.061 0.000 1.154 70 D CA 0.890 54.792 54.000 -0.164 0.000 0.874 70 D CB 0.238 40.836 40.800 -0.337 0.000 1.198 70 D HN -0.574 7.533 8.370 -0.439 0.000 0.455 71 P HA -0.036 4.379 4.420 -0.007 0.000 0.244 71 P C -1.492 175.763 177.300 -0.075 0.000 1.723 71 P CA 0.698 63.787 63.100 -0.018 0.000 1.110 71 P CB -1.429 30.300 31.700 0.049 0.000 1.972 72 K N -0.514 119.833 120.400 -0.088 0.000 2.273 72 K HA 0.112 4.392 4.320 -0.066 0.000 0.206 72 K C 1.159 177.696 176.600 -0.105 0.000 1.072 72 K CA 1.419 57.654 56.287 -0.087 0.000 0.953 72 K CB 0.751 33.202 32.500 -0.082 0.000 1.043 72 K HN 0.174 8.327 8.250 -0.080 0.049 0.477 73 L N -3.179 117.984 121.223 -0.100 0.000 2.592 73 L HA 0.049 4.339 4.340 -0.083 0.000 0.227 73 L C -0.622 176.187 176.870 -0.102 0.000 1.127 73 L CA -0.042 54.742 54.840 -0.093 0.000 0.884 73 L CB 0.829 42.836 42.059 -0.086 0.000 1.065 73 L HN -0.142 8.032 8.230 -0.094 0.000 0.457 74 L N 0.383 121.536 121.223 -0.117 0.000 2.313 74 L HA 0.230 4.544 4.340 -0.042 0.000 0.282 74 L C -1.993 174.766 176.870 -0.185 0.000 1.092 74 L CA -2.727 52.062 54.840 -0.084 0.000 0.831 74 L CB 0.290 42.346 42.059 -0.004 0.000 1.159 74 L HN -0.467 7.709 8.230 -0.120 -0.018 0.442 75 P HA -0.026 4.299 4.420 -0.158 0.000 0.266 75 P C -1.433 175.825 177.300 -0.069 0.000 1.195 75 P CA -0.292 62.755 63.100 -0.089 0.000 0.768 75 P CB 0.672 32.397 31.700 0.043 0.000 0.838 76 Y N 1.514 121.867 120.300 0.088 0.000 2.680 76 Y HA -0.192 4.415 4.550 0.095 0.000 0.356 76 Y C -0.410 175.540 175.900 0.083 0.000 1.122 76 Y CA 0.966 59.117 58.100 0.084 0.000 1.509 76 Y CB -1.025 37.474 38.460 0.065 0.000 1.245 76 Y HN 0.147 8.455 8.280 0.047 0.000 0.513 77 D N 5.976 126.500 120.400 0.206 0.000 2.453 77 D HA 0.309 5.034 4.640 0.141 0.000 0.238 77 D C -0.093 176.282 176.300 0.125 0.000 1.088 77 D CA -0.504 53.585 54.000 0.148 0.000 0.854 77 D CB 1.807 42.682 40.800 0.125 0.000 1.076 77 D HN -0.300 8.178 8.370 0.181 0.000 0.533 78 K N 4.773 125.241 120.400 0.113 0.000 2.032 78 K HA -0.371 4.047 4.320 0.162 0.000 0.209 78 K C 1.957 178.611 176.600 0.090 0.000 1.048 78 K CA 3.980 60.332 56.287 0.108 0.000 0.927 78 K CB -0.138 32.394 32.500 0.054 0.000 0.712 78 K HN 0.628 8.938 8.250 0.101 0.000 0.441 79 R N -0.798 119.723 120.500 0.035 0.000 2.081 79 R HA -0.186 4.175 4.340 0.034 0.000 0.235 79 R C 2.226 178.561 176.300 0.058 0.000 1.131 79 R CA 2.558 58.685 56.100 0.046 0.000 0.960 79 R CB -1.168 29.139 30.300 0.011 0.000 0.856 79 R HN 0.343 8.627 8.270 0.024 0.000 0.436 80 L N -0.988 120.157 121.223 -0.130 0.000 2.005 80 L HA -0.168 3.697 4.340 -0.792 0.000 0.207 80 L C 2.181 178.723 176.870 -0.548 0.000 1.072 80 L CA 2.638 57.158 54.840 -0.533 0.000 0.744 80 L CB -1.391 40.439 42.059 -0.381 0.000 0.895 80 L HN -0.234 7.955 8.230 -0.068 0.000 0.433 81 A N -0.780 121.998 122.820 -0.070 0.000 1.917 81 A HA -0.386 4.080 4.320 0.244 0.000 0.219 81 A C 1.820 179.495 177.584 0.151 0.000 1.182 81 A CA 3.326 55.443 52.037 0.132 0.000 0.633 81 A CB -0.600 18.526 19.000 0.210 0.000 0.819 81 A HN 0.545 8.703 8.150 0.013 0.000 0.448 82 W N -0.838 120.436 121.300 -0.043 0.000 2.333 82 W HA -0.475 4.193 4.660 0.014 0.000 0.316 82 W C 1.810 178.295 176.519 -0.057 0.000 1.215 82 W CA 4.158 61.465 57.345 -0.063 0.000 1.278 82 W CB -0.045 29.313 29.460 -0.169 0.000 1.154 82 W HN 0.184 8.513 8.180 0.257 0.006 0.486 83 H N -0.519 118.583 119.070 0.054 0.000 2.326 83 H HA -0.293 4.401 4.556 0.231 0.000 0.301 83 H C 2.758 178.204 175.328 0.196 0.000 1.081 83 H CA 4.346 60.447 56.048 0.088 0.000 1.334 83 H CB 0.036 29.757 29.762 -0.069 0.000 1.385 83 H HN -0.614 7.734 8.280 0.113 0.000 0.504 84 F N -2.004 118.068 119.950 0.204 0.000 2.202 84 F HA -0.224 4.352 4.527 0.082 0.000 0.301 84 F C 2.012 177.895 175.800 0.139 0.000 1.082 84 F CA 1.241 59.316 58.000 0.124 0.000 1.313 84 F CB -1.535 37.516 39.000 0.085 0.000 1.024 84 F HN 0.424 8.527 8.300 -0.328 0.000 0.495 85 K N -0.158 120.402 120.400 0.267 0.000 2.025 85 K HA -0.333 4.181 4.320 0.324 0.000 0.207 85 K C 2.030 178.703 176.600 0.121 0.000 1.049 85 K CA 3.175 59.577 56.287 0.192 0.000 0.933 85 K CB -0.294 32.227 32.500 0.035 0.000 0.714 85 K HN 0.024 8.318 8.250 0.210 0.082 0.438 86 E N -0.672 119.548 120.200 0.033 0.000 2.038 86 E HA -0.318 3.965 4.350 -0.110 0.000 0.195 86 E C 1.654 178.468 176.600 0.357 0.000 1.000 86 E CA 2.824 59.269 56.400 0.075 0.000 0.803 86 E CB -0.010 29.726 29.700 0.060 0.000 0.750 86 E HN -0.238 7.913 8.360 -0.038 0.187 0.448 87 F N -4.426 115.688 119.950 0.274 0.000 2.118 87 F HA -0.257 4.590 4.527 0.534 0.000 0.293 87 F C 2.344 178.351 175.800 0.345 0.000 1.102 87 F CA 3.237 61.456 58.000 0.364 0.000 1.247 87 F CB 0.016 39.153 39.000 0.229 0.000 1.017 87 F HN -0.212 8.671 8.300 0.971 0.000 0.475 88 C N -1.791 117.704 119.300 0.325 0.000 2.564 88 C HA 0.046 4.542 4.460 0.060 0.000 0.281 88 C C 1.547 176.430 174.990 -0.177 0.000 1.314 88 C CA 1.791 60.703 59.018 -0.175 0.000 1.706 88 C CB -0.152 27.051 27.740 -0.895 0.000 2.109 88 C HN -0.016 8.425 8.230 0.353 0.000 0.502 89 Y N 0.323 120.573 120.300 -0.084 0.000 2.871 89 Y HA -0.126 4.671 4.550 0.411 0.000 0.378 89 Y C -2.058 173.869 175.900 0.046 0.000 1.069 89 Y CA -1.592 56.618 58.100 0.183 0.000 1.662 89 Y CB -2.108 36.510 38.460 0.265 0.000 1.561 89 Y HN -0.650 7.657 8.280 0.194 0.089 0.483 90 K N 1.229 121.622 120.400 -0.011 0.000 2.276 90 K HA 0.111 4.314 4.320 -0.196 0.000 0.285 90 K C 0.318 176.795 176.600 -0.205 0.000 1.062 90 K CA -0.507 55.686 56.287 -0.156 0.000 0.918 90 K CB 0.277 32.674 32.500 -0.173 0.000 1.055 90 K HN -0.509 7.656 8.250 0.039 0.108 0.477 91 T N 6.152 120.559 114.554 -0.244 0.000 2.698 91 T HA -0.117 4.118 4.350 -0.190 0.000 0.260 91 T C 0.422 175.015 174.700 -0.179 0.000 1.044 91 T CA 1.649 63.626 62.100 -0.206 0.000 1.149 91 T CB -0.059 68.691 68.868 -0.197 0.000 0.864 91 T HN 0.256 8.338 8.240 -0.264 0.000 0.419 92 S N 3.644 119.221 115.700 -0.204 0.000 2.498 92 S HA -0.015 4.374 4.470 -0.134 0.000 0.314 92 S C -1.760 172.697 174.600 -0.237 0.000 1.141 92 S CA 0.221 58.308 58.200 -0.188 0.000 1.087 92 S CB -0.170 62.916 63.200 -0.191 0.000 1.178 92 S HN -0.188 7.987 8.310 -0.225 0.000 0.533 93 A N 3.582 126.298 122.820 -0.174 0.000 2.340 93 A HA -0.022 4.254 4.320 -0.325 -0.151 0.268 93 A C -0.808 176.701 177.584 -0.126 0.000 1.100 93 A CA -0.254 51.643 52.037 -0.234 0.000 0.803 93 A CB 0.875 19.745 19.000 -0.216 0.000 1.043 93 A HN -0.241 7.838 8.150 -0.117 0.000 0.488 94 H N -1.392 117.629 119.070 -0.082 0.000 3.006 94 H HA -0.560 4.386 4.556 0.007 -0.386 0.340 94 H C -0.178 175.103 175.328 -0.077 0.000 1.118 94 H CA 0.511 56.538 56.048 -0.035 0.000 1.110 94 H CB -2.172 27.593 29.762 0.005 0.000 1.608 94 H HN 0.232 8.032 8.280 -0.477 0.194 0.395 95 G N -2.451 106.312 108.800 -0.062 0.000 2.479 95 G HA2 -0.312 3.620 3.960 -0.046 0.000 0.686 95 G HA3 -0.312 3.622 3.960 -0.043 0.000 0.686 95 G C -2.190 172.567 174.900 -0.238 0.000 1.295 95 G CA -0.437 44.608 45.100 -0.092 0.000 0.922 95 G HN 0.037 8.132 8.290 -0.114 0.127 0.582 96 I N -2.434 118.032 120.570 -0.174 0.000 8.319 96 I HA -0.383 3.715 4.170 -0.120 0.000 0.126 96 I C -1.993 173.915 176.117 -0.348 0.000 1.836 96 I CA -0.389 60.789 61.300 -0.203 0.000 2.073 96 I CB -0.527 37.357 38.000 -0.194 0.000 3.775 96 I HN 0.462 8.615 8.210 -0.095 0.000 0.180 97 P HA 0.211 4.520 4.420 -0.185 0.000 0.306 97 P C -1.567 175.704 177.300 -0.049 0.000 1.309 97 P CA -0.165 62.899 63.100 -0.060 0.000 0.759 97 P CB 1.104 32.896 31.700 0.154 0.000 1.314 98 M N -2.048 117.594 119.600 0.070 0.000 2.741 98 M HA 0.137 4.630 4.480 0.022 0.000 0.211 98 M C 0.685 177.042 176.300 0.095 0.000 1.811 98 M CA 0.677 56.008 55.300 0.052 0.000 1.185 98 M CB 1.739 34.343 32.600 0.006 0.000 1.320 98 M HN -0.097 8.420 8.290 0.200 -0.107 0.583 99 I N -1.331 119.283 120.570 0.074 0.000 2.499 99 I HA -0.004 4.181 4.170 0.025 0.000 0.243 99 I C 1.067 177.208 176.117 0.039 0.000 1.085 99 I CA 1.177 62.467 61.300 -0.017 0.000 1.422 99 I CB 0.979 38.825 38.000 -0.257 0.000 1.165 99 I HN 0.149 8.795 8.210 0.073 -0.392 0.440 100 G N -1.151 107.737 108.800 0.147 0.000 3.137 100 G HA2 0.114 4.295 3.960 0.369 0.000 0.163 100 G HA3 0.114 4.698 3.960 0.677 -0.218 0.163 100 G C -1.797 173.254 174.900 0.252 0.000 1.602 100 G CA -0.205 45.122 45.100 0.378 0.000 1.067 100 G HN -0.636 7.859 8.290 0.104 -0.143 0.568 101 E N -1.434 118.921 120.200 0.259 0.000 2.423 101 E HA 0.197 4.646 4.350 0.165 0.000 0.269 101 E C -1.514 175.221 176.600 0.224 0.000 0.948 101 E CA -1.285 55.234 56.400 0.198 0.000 0.802 101 E CB 4.303 34.100 29.700 0.162 0.000 1.339 101 E HN -0.351 8.192 8.360 0.306 0.000 0.445 102 A N 0.405 123.335 122.820 0.183 0.000 2.483 102 A HA 0.513 4.977 4.320 0.240 0.000 0.308 102 A C -2.663 175.018 177.584 0.162 0.000 1.291 102 A CA -2.826 49.326 52.037 0.191 0.000 0.774 102 A CB 0.314 19.390 19.000 0.126 0.000 1.134 102 A HN 0.285 8.518 8.150 0.138 0.000 0.471 103 P HA 0.004 4.502 4.420 0.130 0.000 0.271 103 P C -0.524 176.873 177.300 0.162 0.000 1.226 103 P CA -0.383 62.817 63.100 0.167 0.000 0.765 103 P CB 0.491 32.303 31.700 0.186 0.000 0.835 104 L N 5.843 127.136 121.223 0.116 0.000 2.821 104 L HA 0.032 4.455 4.340 0.138 0.000 0.239 104 L C -0.399 176.537 176.870 0.110 0.000 1.391 104 L CA -0.891 54.015 54.840 0.109 0.000 1.231 104 L CB -1.793 40.306 42.059 0.066 0.000 1.598 104 L HN 0.219 8.505 8.230 0.093 0.000 0.428 105 E N 1.837 122.134 120.200 0.162 0.000 2.290 105 E HA -0.098 4.334 4.350 0.136 0.000 0.277 105 E C -0.742 176.043 176.600 0.308 0.000 1.035 105 E CA -0.780 55.741 56.400 0.202 0.000 0.873 105 E CB 0.791 30.619 29.700 0.213 0.000 1.029 105 E HN -0.602 7.779 8.360 0.184 0.089 0.419 106 H N 5.823 124.991 119.070 0.162 0.000 2.690 106 H HA 0.227 4.894 4.556 0.184 0.000 0.314 106 H C -1.077 174.398 175.328 0.246 0.000 1.069 106 H CA -1.586 54.570 56.048 0.180 0.000 1.436 106 H CB 0.227 30.069 29.762 0.132 0.000 1.462 106 H HN 0.219 8.701 8.280 0.336 0.000 0.511 107 H N 6.201 125.389 119.070 0.196 0.000 3.108 107 H HA 0.225 4.787 4.556 0.009 0.000 0.329 107 H C -1.217 174.181 175.328 0.116 0.000 0.978 107 H CA -0.478 55.628 56.048 0.097 0.000 1.413 107 H CB 1.799 31.626 29.762 0.109 0.000 1.670 107 H HN 0.357 8.851 8.280 0.356 0.000 0.512 108 H N 7.219 126.138 119.070 -0.251 0.000 2.724 108 H HA 0.322 4.885 4.556 0.011 0.000 0.278 108 H C -1.431 173.780 175.328 -0.194 0.000 1.159 108 H CA -1.372 54.591 56.048 -0.142 0.000 1.254 108 H CB -0.842 28.825 29.762 -0.158 0.000 1.412 108 H HN 0.412 8.427 8.280 -0.442 0.000 0.488 109 H N 3.591 122.608 119.070 -0.088 0.000 2.357 109 H HA -0.196 4.269 4.556 -0.151 0.000 0.301 109 H C -0.571 174.750 175.328 -0.013 0.000 1.082 109 H CA 1.694 57.718 56.048 -0.040 0.000 1.342 109 H CB 0.873 30.715 29.762 0.134 0.000 1.389 109 H HN 0.332 8.768 8.280 0.261 0.000 0.511 110 H N -3.023 116.056 119.070 0.016 0.000 3.079 110 H HA 0.102 4.535 4.556 -0.204 0.000 0.356 110 H C -1.753 173.554 175.328 -0.035 0.000 1.221 110 H CA -0.153 55.860 56.048 -0.057 0.000 1.185 110 H CB 1.564 31.382 29.762 0.093 0.000 1.882 110 H HN -0.395 8.021 8.280 0.227 0.000 0.543 111 H N 0.000 118.880 119.070 -0.317 0.000 2.539 111 H HA 0.000 4.564 4.556 0.013 0.000 0.296 111 H CA 0.000 55.988 56.048 -0.101 0.000 1.023 111 H CB 0.000 29.659 29.762 -0.172 0.000 1.292 111 H HN 0.000 7.684 8.280 -0.994 0.000 0.496