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 1je3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSSHHHHHH SSGLVPRGSH MKNIVPDYRL DMVGEPCPYP AVATLEAMPQ DATA SEQUENCE LKKGEILEVV SDCPQSINNI PLDARNHGYT VLDIQQDGPT IRYLIQK 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 4.512 4.480 0.053 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.619 32.600 0.031 0.000 1.302 2 G N 1.417 110.292 108.800 0.125 0.000 2.483 2 G HA2 0.081 4.147 3.960 0.178 0.000 0.248 2 G HA3 0.081 4.240 3.960 0.332 0.000 0.248 2 G C -1.210 173.788 174.900 0.164 0.000 1.248 2 G CA -0.317 44.906 45.100 0.204 0.000 0.838 2 G HN 0.287 8.663 8.290 0.142 0.000 0.566 3 S N 1.076 116.891 115.700 0.192 0.000 2.748 3 S HA -0.007 4.505 4.470 0.070 0.000 0.241 3 S C 0.384 175.052 174.600 0.113 0.000 1.064 3 S CA 1.337 59.607 58.200 0.116 0.000 0.892 3 S CB 0.986 64.243 63.200 0.095 0.000 0.810 3 S HN 0.616 9.088 8.310 0.269 0.000 0.555 4 S N -2.347 113.429 115.700 0.126 0.000 2.780 4 S HA 0.112 4.622 4.470 0.068 0.000 0.248 4 S C -0.833 173.766 174.600 -0.002 0.000 1.036 4 S CA 0.235 58.458 58.200 0.039 0.000 1.061 4 S CB 0.248 63.421 63.200 -0.045 0.000 1.037 4 S HN -0.089 8.333 8.310 0.186 0.000 0.584 5 H N 2.887 122.051 119.070 0.157 0.000 2.713 5 H HA 0.185 4.802 4.556 0.101 0.000 0.294 5 H C -1.372 173.998 175.328 0.071 0.000 1.366 5 H CA -0.160 55.951 56.048 0.105 0.000 1.139 5 H CB -0.780 29.005 29.762 0.039 0.000 1.487 5 H HN -0.089 8.400 8.280 0.348 0.000 0.504 6 H N 0.044 119.211 119.070 0.162 0.000 2.823 6 H HA 0.164 4.789 4.556 0.114 0.000 0.332 6 H C -0.778 174.644 175.328 0.158 0.000 0.980 6 H CA -0.059 56.069 56.048 0.134 0.000 1.286 6 H CB 1.465 31.276 29.762 0.082 0.000 1.541 6 H HN -0.752 7.599 8.280 0.279 0.096 0.521 7 H N 5.806 124.834 119.070 -0.070 0.000 2.640 7 H HA 0.244 4.629 4.556 -0.285 0.000 0.297 7 H C -0.356 174.838 175.328 -0.224 0.000 1.073 7 H CA -0.621 55.309 56.048 -0.197 0.000 1.305 7 H CB 0.000 29.657 29.762 -0.175 0.000 1.404 7 H HN 0.243 8.602 8.280 0.132 0.000 0.459 8 H N 2.616 121.667 119.070 -0.031 0.000 2.652 8 H HA 0.138 4.540 4.556 -0.258 0.000 0.349 8 H C 0.027 175.326 175.328 -0.048 0.000 1.099 8 H CA -0.134 55.849 56.048 -0.108 0.000 1.417 8 H CB 0.621 30.365 29.762 -0.029 0.000 1.457 8 H HN 0.451 8.270 8.280 -0.769 0.000 0.568 9 H N -0.086 119.123 119.070 0.231 0.000 2.681 9 H HA 0.117 4.730 4.556 0.094 0.000 0.268 9 H C -0.057 175.333 175.328 0.104 0.000 0.967 9 H CA 0.087 56.226 56.048 0.151 0.000 1.233 9 H CB 0.166 30.020 29.762 0.154 0.000 1.445 9 H HN 0.546 8.589 8.280 -0.394 0.000 0.494 10 H N -0.015 119.375 119.070 0.533 0.000 2.771 10 H HA 0.308 4.966 4.556 0.169 0.000 0.367 10 H C -0.698 174.713 175.328 0.138 0.000 1.172 10 H CA -0.857 55.340 56.048 0.249 0.000 1.186 10 H CB 2.536 32.404 29.762 0.177 0.000 1.790 10 H HN -0.360 8.473 8.280 0.921 0.000 0.556 11 S N 0.929 116.733 115.700 0.173 0.000 2.525 11 S HA 0.222 4.679 4.470 -0.022 0.000 0.290 11 S C 0.212 174.852 174.600 0.067 0.000 1.152 11 S CA -0.379 57.853 58.200 0.053 0.000 1.072 11 S CB 1.397 64.603 63.200 0.009 0.000 1.027 11 S HN 0.161 8.582 8.310 0.185 0.000 0.500 12 S N 4.051 119.758 115.700 0.011 0.000 2.415 12 S HA 0.093 4.583 4.470 0.034 0.000 0.313 12 S C 0.283 174.885 174.600 0.003 0.000 1.067 12 S CA 0.061 58.268 58.200 0.013 0.000 1.099 12 S CB 0.417 63.615 63.200 -0.003 0.000 0.991 12 S HN 0.360 8.649 8.310 -0.035 0.000 0.491 13 G N 5.646 114.454 108.800 0.014 0.000 3.963 13 G HA2 0.199 4.160 3.960 0.000 0.000 0.315 13 G HA3 0.199 4.166 3.960 0.011 0.000 0.315 13 G C -1.743 173.161 174.900 0.006 0.000 1.254 13 G CA -0.345 44.759 45.100 0.007 0.000 1.395 13 G HN 0.398 8.703 8.290 0.025 0.000 0.538 14 L N 2.613 123.838 121.223 0.003 0.000 2.260 14 L HA 0.289 4.633 4.340 0.006 0.000 0.289 14 L C -0.766 176.107 176.870 0.004 0.000 1.057 14 L CA 0.134 54.977 54.840 0.004 0.000 0.811 14 L CB 0.676 42.737 42.059 0.002 0.000 1.184 14 L HN -0.132 8.098 8.230 -0.001 0.000 0.429 15 V N 8.745 128.664 119.914 0.008 0.000 2.320 15 V HA 0.334 4.458 4.120 0.006 0.000 0.268 15 V C -2.187 173.915 176.094 0.013 0.000 1.021 15 V CA -3.070 59.236 62.300 0.009 0.000 0.813 15 V CB 1.161 32.990 31.823 0.010 0.000 1.054 15 V HN 0.213 8.409 8.190 0.010 0.000 0.444 16 P HA 0.186 4.615 4.420 0.016 0.000 0.268 16 P C -1.100 176.207 177.300 0.012 0.000 1.282 16 P CA -0.130 62.978 63.100 0.012 0.000 0.880 16 P CB -0.360 31.344 31.700 0.007 0.000 0.971 17 R N 3.668 124.179 120.500 0.018 0.000 2.912 17 R HA 0.235 4.581 4.340 0.010 0.000 0.262 17 R C 1.043 177.351 176.300 0.013 0.000 1.057 17 R CA -1.118 54.992 56.100 0.016 0.000 0.981 17 R CB 1.550 31.863 30.300 0.022 0.000 1.201 17 R HN -0.132 8.153 8.270 0.025 0.000 0.484 18 G N -0.247 108.555 108.800 0.005 0.000 2.777 18 G HA2 0.060 4.015 3.960 -0.009 0.000 0.211 18 G HA3 0.060 4.014 3.960 -0.010 0.000 0.211 18 G C -0.618 174.271 174.900 -0.019 0.000 1.149 18 G CA 0.049 45.145 45.100 -0.008 0.000 0.785 18 G HN 0.141 8.433 8.290 0.005 0.000 0.536 19 S N -1.173 114.527 115.700 -0.001 0.000 2.648 19 S HA 0.166 4.603 4.470 -0.054 0.000 0.305 19 S C -0.685 173.955 174.600 0.066 0.000 1.094 19 S CA -0.935 57.263 58.200 -0.004 0.000 0.983 19 S CB 2.042 65.247 63.200 0.009 0.000 1.101 19 S HN -0.592 7.679 8.310 0.012 0.045 0.514 20 H N 1.248 120.318 119.070 0.000 0.000 2.836 20 H HA 0.039 4.596 4.556 0.001 0.000 0.368 20 H C 0.802 176.130 175.328 0.000 0.000 1.164 20 H CA 0.248 56.297 56.048 0.001 0.000 1.425 20 H CB 0.780 30.543 29.762 0.002 0.000 1.414 20 H HN 0.252 8.559 8.280 0.045 0.000 0.614 21 M N 1.009 120.667 119.600 0.097 0.000 2.086 21 M HA -0.244 4.259 4.480 0.039 0.000 0.261 21 M C 0.685 176.997 176.300 0.021 0.000 1.067 21 M CA 2.399 57.716 55.300 0.028 0.000 1.116 21 M CB 0.260 32.849 32.600 -0.019 0.000 1.348 21 M HN 0.250 8.565 8.290 0.042 0.000 0.407 22 K N -4.077 116.327 120.400 0.006 0.000 2.197 22 K HA 0.138 4.467 4.320 0.015 0.000 0.247 22 K C -1.673 174.947 176.600 0.033 0.000 1.077 22 K CA -0.711 55.581 56.287 0.008 0.000 0.882 22 K CB 2.341 34.831 32.500 -0.016 0.000 1.396 22 K HN -0.493 7.740 8.250 -0.028 0.000 0.482 23 N N 1.033 119.746 118.700 0.023 0.000 2.491 23 N HA 0.223 5.000 4.740 0.061 0.000 0.274 23 N C -1.244 174.278 175.510 0.020 0.000 1.023 23 N CA -0.041 53.030 53.050 0.034 0.000 0.902 23 N CB 0.718 39.220 38.487 0.026 0.000 1.267 23 N HN 0.261 8.646 8.380 0.009 0.000 0.503 24 I N 3.947 124.534 120.570 0.028 0.000 3.816 24 I HA 0.240 4.417 4.170 0.012 0.000 0.334 24 I C -0.292 175.843 176.117 0.031 0.000 1.551 24 I CA -1.906 59.407 61.300 0.021 0.000 1.153 24 I CB -0.593 37.416 38.000 0.014 0.000 1.197 24 I HN 0.455 8.694 8.210 0.048 0.000 0.439 25 V N 0.986 120.918 119.914 0.030 0.000 2.374 25 V HA 0.253 4.667 4.120 0.033 -0.274 0.241 25 V C -1.357 174.746 176.094 0.015 0.000 1.034 25 V CA 1.076 63.392 62.300 0.027 0.000 1.037 25 V CB -1.151 30.687 31.823 0.024 0.000 0.682 25 V HN -0.403 7.723 8.190 0.029 0.081 0.463 26 P HA -0.105 4.313 4.420 -0.003 0.000 0.257 26 P C -1.612 175.694 177.300 0.010 0.000 1.227 26 P CA 0.564 63.663 63.100 -0.001 0.000 0.981 26 P CB -1.260 30.432 31.700 -0.014 0.000 1.044 27 D N 4.614 125.033 120.400 0.031 0.000 2.096 27 D HA -0.254 4.436 4.640 0.084 0.000 0.200 27 D C -0.439 175.945 176.300 0.140 0.000 0.980 27 D CA 2.772 56.823 54.000 0.086 0.000 0.860 27 D CB 1.000 41.851 40.800 0.086 0.000 1.005 27 D HN 0.389 8.747 8.370 0.015 0.021 0.449 28 Y N -4.163 116.129 120.300 -0.012 0.000 2.605 28 Y HA 0.115 4.662 4.550 -0.005 0.000 0.343 28 Y C -2.026 173.871 175.900 -0.005 0.000 1.036 28 Y CA -0.423 57.673 58.100 -0.007 0.000 1.065 28 Y CB 4.177 42.635 38.460 -0.004 0.000 1.288 28 Y HN -0.771 7.606 8.280 0.162 0.000 0.481 29 R N 2.405 122.907 120.500 0.003 0.000 2.473 29 R HA 0.541 5.128 4.340 0.066 -0.208 0.303 29 R C -1.492 174.875 176.300 0.112 0.000 1.002 29 R CA -0.892 55.226 56.100 0.030 0.000 0.884 29 R CB 2.421 32.683 30.300 -0.064 0.000 1.173 29 R HN 0.274 8.357 8.270 -0.312 0.000 0.464 30 L N 7.511 128.820 121.223 0.143 0.000 2.494 30 L HA 0.392 4.831 4.340 0.164 0.000 0.251 30 L C -2.221 174.701 176.870 0.086 0.000 1.119 30 L CA -1.263 53.665 54.840 0.146 0.000 1.026 30 L CB 0.468 42.629 42.059 0.169 0.000 1.370 30 L HN 0.500 8.713 8.230 0.128 0.094 0.426 31 D N 2.609 123.041 120.400 0.053 0.000 2.781 31 D HA 0.224 5.008 4.640 0.001 -0.144 0.254 31 D C -0.984 175.331 176.300 0.026 0.000 1.213 31 D CA -0.709 53.302 54.000 0.018 0.000 0.994 31 D CB -1.185 39.614 40.800 -0.003 0.000 1.019 31 D HN -0.027 8.375 8.370 0.054 0.000 0.514 32 M N -4.124 115.502 119.600 0.043 0.000 2.337 32 M HA 0.173 4.672 4.480 0.030 0.000 0.277 32 M C -1.706 174.619 176.300 0.041 0.000 2.156 32 M CA -0.310 55.017 55.300 0.045 0.000 1.731 32 M CB 2.086 34.728 32.600 0.070 0.000 1.843 32 M HN -0.862 7.416 8.290 0.054 0.045 0.885 33 V N -0.463 119.487 119.914 0.060 0.000 2.709 33 V HA 0.164 4.413 4.120 0.050 -0.099 0.308 33 V C -0.949 175.196 176.094 0.085 0.000 1.062 33 V CA -1.179 61.156 62.300 0.058 0.000 0.901 33 V CB 3.741 35.588 31.823 0.040 0.000 1.003 33 V HN -0.348 7.887 8.190 0.074 0.000 0.425 34 G N 4.548 113.407 108.800 0.100 0.000 2.661 34 G HA2 -0.150 3.894 3.960 0.139 0.000 0.292 34 G HA3 -0.150 3.892 3.960 0.136 0.000 0.292 34 G C -1.473 173.473 174.900 0.076 0.000 0.781 34 G CA 0.270 45.440 45.100 0.117 0.000 1.860 34 G HN 0.214 8.559 8.290 0.092 0.000 0.512 35 E N 6.313 126.558 120.200 0.075 0.000 2.259 35 E HA 0.210 4.584 4.350 0.039 0.000 0.281 35 E C -0.813 175.816 176.600 0.047 0.000 1.027 35 E CA -3.208 53.225 56.400 0.054 0.000 0.838 35 E CB 1.638 31.373 29.700 0.059 0.000 1.066 35 E HN -0.617 7.798 8.360 0.092 0.000 0.401 36 P HA -0.084 4.347 4.420 0.019 0.000 0.221 36 P C -0.488 176.827 177.300 0.025 0.000 1.150 36 P CA 0.755 63.868 63.100 0.022 0.000 0.800 36 P CB 0.418 32.127 31.700 0.014 0.000 0.787 37 C N 0.950 120.269 119.300 0.031 0.000 2.632 37 C HA 0.151 4.628 4.460 0.029 0.000 0.415 37 C C -1.603 173.431 174.990 0.074 0.000 1.332 37 C CA -3.018 56.024 59.018 0.040 0.000 1.874 37 C CB 0.910 28.666 27.740 0.028 0.000 2.596 37 C HN -0.292 7.926 8.230 0.027 0.028 0.590 38 P HA -0.054 4.387 4.420 0.035 0.000 0.262 38 P C -1.982 175.391 177.300 0.121 0.000 1.455 38 P CA 0.739 63.872 63.100 0.056 0.000 1.217 38 P CB -1.083 30.629 31.700 0.020 0.000 1.625 39 Y N 4.852 125.140 120.300 -0.020 0.000 3.006 39 Y HA 0.188 4.725 4.550 -0.022 0.000 0.236 39 Y C -1.767 174.122 175.900 -0.019 0.000 1.088 39 Y CA 1.237 59.328 58.100 -0.016 0.000 1.307 39 Y CB 0.148 38.607 38.460 -0.001 0.000 1.445 39 Y HN -0.151 8.218 8.280 0.149 0.000 0.433 40 P HA -0.169 4.265 4.420 0.024 0.000 0.209 40 P C 0.792 178.057 177.300 -0.058 0.000 1.203 40 P CA 1.316 64.443 63.100 0.046 0.000 0.916 40 P CB 0.190 31.970 31.700 0.133 0.000 0.763 41 A N -0.716 122.091 122.820 -0.021 0.000 2.272 41 A HA -0.224 4.069 4.320 -0.045 0.000 0.213 41 A C 1.965 179.476 177.584 -0.121 0.000 1.183 41 A CA 1.740 53.744 52.037 -0.054 0.000 0.719 41 A CB -0.894 18.090 19.000 -0.026 0.000 0.771 41 A HN 0.408 8.572 8.150 0.024 0.000 0.484 42 V N -1.573 118.247 119.914 -0.157 0.000 2.546 42 V HA -0.499 3.533 4.120 -0.146 0.000 0.254 42 V C 1.640 177.588 176.094 -0.242 0.000 1.076 42 V CA 3.739 65.926 62.300 -0.188 0.000 1.087 42 V CB -0.469 31.224 31.823 -0.216 0.000 0.674 42 V HN -0.227 7.761 8.190 -0.144 0.117 0.470 43 A N -2.606 119.994 122.820 -0.366 0.000 1.929 43 A HA -0.092 4.195 4.320 -0.430 -0.225 0.216 43 A C 1.514 178.953 177.584 -0.242 0.000 1.176 43 A CA 2.714 54.452 52.037 -0.499 0.000 0.628 43 A CB -0.516 17.724 19.000 -1.266 0.000 0.816 43 A HN -0.405 7.485 8.150 -0.375 0.035 0.444 44 T N 2.368 116.834 114.554 -0.146 0.000 2.652 44 T HA -0.409 3.966 4.350 0.042 0.000 0.267 44 T C 1.851 176.583 174.700 0.054 0.000 1.039 44 T CA 4.514 66.614 62.100 -0.000 0.000 1.153 44 T CB -0.259 68.614 68.868 0.008 0.000 0.863 44 T HN -0.405 7.614 8.240 -0.174 0.117 0.428 45 L N -0.301 120.889 121.223 -0.054 0.000 2.017 45 L HA -0.327 3.940 4.340 -0.122 0.000 0.208 45 L C 2.649 179.459 176.870 -0.101 0.000 1.073 45 L CA 2.854 57.615 54.840 -0.133 0.000 0.745 45 L CB -0.214 41.697 42.059 -0.246 0.000 0.894 45 L HN -0.556 7.620 8.230 -0.090 0.000 0.432 46 E N -0.950 119.194 120.200 -0.094 0.000 2.265 46 E HA -0.320 3.994 4.350 -0.059 0.000 0.196 46 E C 1.773 178.368 176.600 -0.008 0.000 0.996 46 E CA 2.728 59.090 56.400 -0.064 0.000 0.832 46 E CB -0.638 29.007 29.700 -0.091 0.000 0.756 46 E HN -0.440 7.848 8.360 -0.121 0.000 0.491 47 A N -0.626 122.220 122.820 0.043 0.000 1.968 47 A HA -0.179 4.205 4.320 0.107 0.000 0.217 47 A C 1.861 179.545 177.584 0.168 0.000 1.169 47 A CA 2.251 54.377 52.037 0.150 0.000 0.638 47 A CB -0.608 18.532 19.000 0.234 0.000 0.812 47 A HN -0.083 7.909 8.150 0.028 0.175 0.446 48 M N -1.212 118.396 119.600 0.012 0.000 2.073 48 M HA -0.312 3.627 4.480 -0.902 0.000 0.258 48 M C 0.010 176.222 176.300 -0.146 0.000 1.070 48 M CA 4.799 59.898 55.300 -0.334 0.000 1.103 48 M CB -2.692 29.757 32.600 -0.251 0.000 1.321 48 M HN -0.455 7.729 8.290 0.047 0.134 0.405 49 P HA -0.141 4.258 4.420 -0.036 0.000 0.218 49 P C 0.716 178.017 177.300 0.003 0.000 1.152 49 P CA 1.739 64.828 63.100 -0.020 0.000 0.826 49 P CB -0.610 31.089 31.700 -0.000 0.000 0.790 50 Q N -3.061 116.754 119.800 0.025 0.000 2.515 50 Q HA -0.070 4.289 4.340 0.032 0.000 0.214 50 Q C 0.227 176.270 176.000 0.071 0.000 0.971 50 Q CA 0.091 55.920 55.803 0.044 0.000 0.952 50 Q CB 0.030 28.798 28.738 0.050 0.000 0.999 50 Q HN -0.532 7.753 8.270 0.024 0.000 0.524 51 L N -4.610 116.660 121.223 0.079 0.000 2.536 51 L HA -0.200 4.260 4.340 0.200 0.000 0.294 51 L C -0.376 176.548 176.870 0.089 0.000 1.257 51 L CA 1.500 56.416 54.840 0.125 0.000 0.850 51 L CB 0.285 42.403 42.059 0.099 0.000 1.105 51 L HN -0.926 7.107 8.230 0.043 0.223 0.517 52 K N 2.354 122.814 120.400 0.099 0.000 2.126 52 K HA 0.233 4.588 4.320 0.057 0.000 0.245 52 K C 0.703 177.344 176.600 0.069 0.000 1.068 52 K CA -1.791 54.538 56.287 0.070 0.000 0.877 52 K CB 1.853 34.391 32.500 0.063 0.000 1.406 52 K HN 0.013 8.341 8.250 0.129 0.000 0.490 53 K N 1.635 122.070 120.400 0.058 0.000 3.226 53 K HA -0.058 4.295 4.320 0.054 0.000 0.268 53 K C -1.145 175.490 176.600 0.057 0.000 1.217 53 K CA -0.148 56.173 56.287 0.055 0.000 1.242 53 K CB -1.161 31.371 32.500 0.053 0.000 1.389 53 K HN 0.320 8.602 8.250 0.054 0.000 0.406 54 G N -0.830 108.005 108.800 0.059 0.000 2.141 54 G HA2 -0.118 3.866 3.960 0.041 0.000 0.177 54 G HA3 -0.118 3.870 3.960 0.047 0.000 0.177 54 G C -2.541 172.385 174.900 0.043 0.000 1.510 54 G CA -0.106 45.023 45.100 0.048 0.000 1.082 54 G HN -0.655 7.566 8.290 0.069 0.110 0.622 55 E N 3.618 123.834 120.200 0.028 0.000 2.299 55 E HA 1.050 5.577 4.350 0.018 -0.166 0.265 55 E C -1.957 174.614 176.600 -0.048 0.000 0.911 55 E CA -2.236 54.163 56.400 -0.001 0.000 0.789 55 E CB 3.908 33.606 29.700 -0.003 0.000 1.246 55 E HN -0.139 8.237 8.360 0.026 0.000 0.427 56 I N -0.404 120.133 120.570 -0.055 0.000 2.908 56 I HA 0.560 4.896 4.170 -0.084 -0.216 0.300 56 I C -2.325 173.766 176.117 -0.043 0.000 1.385 56 I CA -0.942 60.325 61.300 -0.057 0.000 1.004 56 I CB 4.939 42.924 38.000 -0.024 0.000 1.309 56 I HN -0.165 8.082 8.210 -0.036 -0.059 0.449 57 L N 2.194 123.395 121.223 -0.037 0.000 2.424 57 L HA 0.769 5.317 4.340 0.029 -0.190 0.258 57 L C -1.861 175.020 176.870 0.019 0.000 0.995 57 L CA -1.187 53.656 54.840 0.004 0.000 0.821 57 L CB 5.275 47.333 42.059 -0.002 0.000 1.383 57 L HN 0.714 8.919 8.230 -0.043 0.000 0.410 58 E N 2.450 122.672 120.200 0.038 0.000 2.302 58 E HA 0.360 4.724 4.350 0.024 0.000 0.263 58 E C -1.974 174.652 176.600 0.042 0.000 0.897 58 E CA -0.776 55.640 56.400 0.026 0.000 0.809 58 E CB 2.266 31.966 29.700 -0.000 0.000 1.270 58 E HN 0.210 8.604 8.360 0.057 0.000 0.410 59 V N 5.850 125.791 119.914 0.046 0.000 2.409 59 V HA 0.195 4.395 4.120 0.066 -0.041 0.291 59 V C -1.968 174.052 176.094 -0.124 0.000 1.020 59 V CA -1.718 60.611 62.300 0.049 0.000 0.848 59 V CB 1.793 33.768 31.823 0.254 0.000 0.990 59 V HN 1.063 9.281 8.190 0.046 0.000 0.430 60 V N 8.920 128.778 119.914 -0.094 0.000 2.327 60 V HA 0.366 4.454 4.120 -0.254 -0.121 0.272 60 V C -0.827 175.209 176.094 -0.097 0.000 1.019 60 V CA -1.254 60.959 62.300 -0.145 0.000 0.814 60 V CB -0.070 31.700 31.823 -0.087 0.000 1.040 60 V HN 0.371 8.498 8.190 -0.024 0.049 0.440 61 S N 5.370 120.986 115.700 -0.139 0.000 2.634 61 S HA 0.824 5.516 4.470 -0.006 -0.226 0.296 61 S C -1.432 173.150 174.600 -0.030 0.000 1.104 61 S CA -2.559 55.624 58.200 -0.027 0.000 0.920 61 S CB 3.773 67.021 63.200 0.081 0.000 1.111 61 S HN -0.023 8.103 8.310 -0.307 0.000 0.493 62 D N -2.019 118.389 120.400 0.012 0.000 2.375 62 D HA 0.361 5.003 4.640 0.004 0.000 0.247 62 D C -1.011 175.314 176.300 0.042 0.000 1.061 62 D CA -0.668 53.341 54.000 0.016 0.000 0.834 62 D CB 2.233 43.036 40.800 0.005 0.000 1.247 62 D HN -0.187 8.198 8.370 0.025 0.000 0.489 63 C N 1.636 120.965 119.300 0.050 0.000 2.880 63 C HA 0.258 4.744 4.460 0.044 0.000 0.320 63 C C -1.480 173.535 174.990 0.041 0.000 1.176 63 C CA -3.624 55.426 59.018 0.054 0.000 1.390 63 C CB 3.436 31.224 27.740 0.081 0.000 1.846 63 C HN 0.450 8.706 8.230 0.044 0.000 0.478 64 P HA -0.061 4.372 4.420 0.021 0.000 0.225 64 P C -0.700 176.616 177.300 0.026 0.000 1.156 64 P CA 0.879 63.993 63.100 0.024 0.000 0.787 64 P CB 0.344 32.055 31.700 0.018 0.000 0.802 65 Q N -1.620 118.198 119.800 0.031 0.000 2.226 65 Q HA 0.080 4.434 4.340 0.023 0.000 0.171 65 Q C -0.446 175.577 176.000 0.039 0.000 1.077 65 Q CA -0.611 55.209 55.803 0.029 0.000 1.135 65 Q CB 0.850 29.603 28.738 0.025 0.000 1.413 65 Q HN -0.394 7.864 8.270 0.034 0.033 0.589 66 S N -1.012 114.709 115.700 0.035 0.000 2.554 66 S HA 0.082 4.587 4.470 0.058 0.000 0.227 66 S C 0.313 174.936 174.600 0.039 0.000 1.050 66 S CA 0.000 58.226 58.200 0.043 0.000 0.927 66 S CB 0.813 64.031 63.200 0.031 0.000 0.859 66 S HN 0.137 8.463 8.310 0.026 0.000 0.494 67 I N 2.532 123.112 120.570 0.018 0.000 2.710 67 I HA -0.209 3.948 4.170 -0.021 0.000 0.286 67 I C -1.362 174.732 176.117 -0.040 0.000 1.181 67 I CA 0.411 61.703 61.300 -0.013 0.000 1.430 67 I CB 0.575 38.566 38.000 -0.016 0.000 1.367 67 I HN -0.427 7.794 8.210 0.018 0.000 0.577 68 N N 6.284 124.901 118.700 -0.139 0.000 2.444 68 N HA 0.015 4.555 4.740 -0.335 0.000 0.271 68 N C -0.466 174.859 175.510 -0.308 0.000 1.069 68 N CA -0.246 52.573 53.050 -0.385 0.000 0.965 68 N CB 0.626 38.701 38.487 -0.686 0.000 1.092 68 N HN 0.048 8.354 8.380 -0.123 0.000 0.476 69 N N 4.622 123.178 118.700 -0.239 0.000 2.085 69 N HA -0.248 4.447 4.740 -0.076 0.000 0.191 69 N C 1.155 176.590 175.510 -0.126 0.000 1.058 69 N CA 2.251 55.239 53.050 -0.103 0.000 0.849 69 N CB 0.282 38.776 38.487 0.012 0.000 1.038 69 N HN 0.007 8.267 8.380 -0.200 0.000 0.434 70 I N -1.988 118.525 120.570 -0.095 0.000 2.118 70 I HA -0.248 3.911 4.170 -0.018 0.000 0.241 70 I C -0.252 175.806 176.117 -0.099 0.000 1.070 70 I CA 3.098 64.371 61.300 -0.044 0.000 1.327 70 I CB -3.224 34.821 38.000 0.075 0.000 1.034 70 I HN 0.399 8.593 8.210 -0.027 0.000 0.405 71 P HA -0.199 4.174 4.420 -0.078 0.000 0.218 71 P C 1.601 178.839 177.300 -0.103 0.000 1.148 71 P CA 2.962 65.964 63.100 -0.163 0.000 0.822 71 P CB -0.553 30.974 31.700 -0.288 0.000 0.784 72 L N -3.751 117.396 121.223 -0.126 0.000 2.083 72 L HA -0.374 3.929 4.340 -0.061 0.000 0.209 72 L C 1.369 178.217 176.870 -0.037 0.000 1.083 72 L CA 3.436 58.233 54.840 -0.073 0.000 0.752 72 L CB -0.201 41.812 42.059 -0.075 0.000 0.899 72 L HN -0.517 7.484 8.230 -0.185 0.118 0.433 73 D N -0.940 119.436 120.400 -0.040 0.000 2.078 73 D HA -0.321 4.293 4.640 -0.043 0.000 0.193 73 D C 1.959 178.260 176.300 0.002 0.000 0.990 73 D CA 3.665 57.645 54.000 -0.034 0.000 0.827 73 D CB -0.503 40.269 40.800 -0.047 0.000 0.975 73 D HN -0.509 7.712 8.370 -0.056 0.115 0.451 74 A N -1.187 121.662 122.820 0.047 0.000 1.933 74 A HA -0.412 4.020 4.320 0.187 0.000 0.218 74 A C 2.038 179.703 177.584 0.134 0.000 1.175 74 A CA 2.875 55.005 52.037 0.154 0.000 0.628 74 A CB -0.482 18.645 19.000 0.212 0.000 0.814 74 A HN -0.688 7.477 8.150 0.025 0.000 0.444 75 R N -2.557 117.985 120.500 0.070 0.000 2.096 75 R HA -0.313 4.070 4.340 0.072 0.000 0.235 75 R C 2.599 178.933 176.300 0.057 0.000 1.127 75 R CA 2.854 58.987 56.100 0.055 0.000 0.968 75 R CB -0.439 29.870 30.300 0.016 0.000 0.861 75 R HN 0.012 8.287 8.270 0.037 0.017 0.440 76 N N -0.798 117.935 118.700 0.054 0.000 2.013 76 N HA -0.232 4.538 4.740 0.049 0.000 0.195 76 N C 1.896 177.484 175.510 0.130 0.000 1.051 76 N CA 2.707 55.798 53.050 0.070 0.000 0.851 76 N CB 0.025 38.542 38.487 0.051 0.000 1.044 76 N HN -0.439 7.849 8.380 0.038 0.114 0.422 77 H N -1.459 117.599 119.070 -0.021 0.000 2.457 77 H HA -0.169 4.360 4.556 -0.045 0.000 0.294 77 H C 0.500 175.796 175.328 -0.053 0.000 1.064 77 H CA 0.810 56.829 56.048 -0.048 0.000 1.330 77 H CB 0.923 30.638 29.762 -0.078 0.000 1.395 77 H HN -0.778 7.614 8.280 0.187 0.000 0.541 78 G N -0.588 108.268 108.800 0.093 0.000 2.929 78 G HA2 -0.324 3.682 3.960 0.076 0.000 0.335 78 G HA3 -0.324 3.646 3.960 0.016 0.000 0.335 78 G C -1.440 173.486 174.900 0.043 0.000 1.054 78 G CA 0.086 45.218 45.100 0.054 0.000 1.067 78 G HN -0.327 7.923 8.290 0.127 0.115 0.472 79 Y N 3.634 123.955 120.300 0.035 0.000 2.707 79 Y HA 0.149 4.721 4.550 0.035 0.000 0.409 79 Y C 0.809 176.721 175.900 0.020 0.000 1.343 79 Y CA -0.261 57.858 58.100 0.031 0.000 1.663 79 Y CB 1.626 40.104 38.460 0.030 0.000 1.678 79 Y HN -0.448 7.970 8.280 0.230 0.000 0.687 80 T N 1.073 115.885 114.554 0.430 0.000 2.898 80 T HA -0.061 4.380 4.350 0.152 0.000 0.241 80 T C -0.682 174.082 174.700 0.106 0.000 1.024 80 T CA 1.767 63.986 62.100 0.199 0.000 1.174 80 T CB 0.443 69.418 68.868 0.179 0.000 0.873 80 T HN 0.202 8.861 8.240 0.699 0.000 0.422 81 V N 1.672 121.620 119.914 0.056 0.000 2.483 81 V HA 0.183 4.324 4.120 0.036 0.000 0.297 81 V C -1.991 174.104 176.094 0.001 0.000 1.027 81 V CA -0.139 62.174 62.300 0.022 0.000 0.855 81 V CB 2.185 34.011 31.823 0.004 0.000 0.995 81 V HN -0.397 7.808 8.190 0.026 0.000 0.424 82 L N 7.650 128.885 121.223 0.020 0.000 2.388 82 L HA 0.273 4.612 4.340 -0.001 0.000 0.267 82 L C -1.457 175.425 176.870 0.020 0.000 0.995 82 L CA -0.631 54.218 54.840 0.015 0.000 0.864 82 L CB 0.347 42.422 42.059 0.027 0.000 1.216 82 L HN 0.327 8.574 8.230 0.029 0.000 0.430 83 D N 5.899 126.316 120.400 0.029 0.000 2.490 83 D HA 0.419 5.081 4.640 0.037 0.000 0.232 83 D C -1.917 174.435 176.300 0.086 0.000 1.053 83 D CA -0.682 53.344 54.000 0.044 0.000 0.914 83 D CB 4.525 45.346 40.800 0.034 0.000 1.431 83 D HN 0.348 8.734 8.370 0.026 0.000 0.483 84 I N -4.234 116.398 120.570 0.102 0.000 3.174 84 I HA 0.366 4.682 4.170 0.243 0.000 0.313 84 I C -2.271 173.920 176.117 0.122 0.000 1.155 84 I CA -2.328 59.085 61.300 0.188 0.000 0.977 84 I CB 3.657 41.816 38.000 0.265 0.000 1.248 84 I HN -0.024 8.230 8.210 0.073 0.000 0.453 85 Q N 0.368 120.236 119.800 0.113 0.000 2.482 85 Q HA 0.336 4.707 4.340 0.052 0.000 0.286 85 Q C -2.745 173.266 176.000 0.018 0.000 1.007 85 Q CA -0.830 55.001 55.803 0.047 0.000 0.801 85 Q CB 4.392 33.139 28.738 0.015 0.000 1.455 85 Q HN 0.529 8.890 8.270 0.151 0.000 0.398 86 Q N 1.543 121.350 119.800 0.012 0.000 2.451 86 Q HA 0.151 4.475 4.340 -0.028 0.000 0.281 86 Q C -1.623 174.370 176.000 -0.011 0.000 1.099 86 Q CA -0.895 54.907 55.803 -0.002 0.000 0.806 86 Q CB 2.964 31.716 28.738 0.023 0.000 1.419 86 Q HN 0.235 8.515 8.270 0.017 0.000 0.427 87 D N 0.870 121.259 120.400 -0.018 0.000 3.137 87 D HA 0.181 4.813 4.640 -0.012 0.000 0.236 87 D C -0.183 176.111 176.300 -0.009 0.000 1.557 87 D CA -0.105 53.885 54.000 -0.016 0.000 1.305 87 D CB 2.303 43.088 40.800 -0.025 0.000 1.065 87 D HN -0.075 8.281 8.370 -0.023 0.000 0.290 88 G N -0.208 108.585 108.800 -0.012 0.000 3.009 88 G HA2 0.216 4.174 3.960 -0.002 0.000 0.183 88 G HA3 0.216 4.172 3.960 -0.007 0.000 0.183 88 G C -1.598 173.300 174.900 -0.005 0.000 1.613 88 G CA 0.389 45.485 45.100 -0.006 0.000 0.910 88 G HN 0.148 8.427 8.290 -0.018 0.000 0.785 89 P HA 0.110 4.530 4.420 0.001 0.000 0.253 89 P C -1.643 175.653 177.300 -0.007 0.000 1.281 89 P CA 0.489 63.587 63.100 -0.004 0.000 0.792 89 P CB -0.190 31.508 31.700 -0.004 0.000 1.193 90 T N -5.310 109.234 114.554 -0.016 0.000 2.754 90 T HA 0.479 4.818 4.350 -0.019 0.000 0.296 90 T C -2.382 172.290 174.700 -0.047 0.000 1.205 90 T CA -2.348 59.734 62.100 -0.030 0.000 1.009 90 T CB 3.173 72.015 68.868 -0.043 0.000 1.368 90 T HN -0.964 7.153 8.240 -0.016 0.113 0.509 91 I N -0.827 119.684 120.570 -0.099 0.000 2.827 91 I HA 0.266 4.367 4.170 -0.114 0.000 0.298 91 I C -3.401 172.458 176.117 -0.430 0.000 1.235 91 I CA -1.040 60.159 61.300 -0.169 0.000 1.021 91 I CB 4.039 42.012 38.000 -0.046 0.000 1.259 91 I HN 0.170 8.315 8.210 -0.108 0.000 0.427 92 R N 6.585 126.808 120.500 -0.461 0.000 2.538 92 R HA 0.800 4.840 4.340 -0.776 -0.166 0.292 92 R C -2.205 173.821 176.300 -0.458 0.000 1.008 92 R CA -1.922 53.849 56.100 -0.549 0.000 0.896 92 R CB 3.720 33.875 30.300 -0.241 0.000 1.187 92 R HN 0.470 8.576 8.270 -0.272 0.000 0.440 93 Y N 2.500 122.804 120.300 0.006 0.000 2.598 93 Y HA 0.942 5.493 4.550 0.001 0.000 0.340 93 Y C -1.744 174.155 175.900 -0.002 0.000 1.038 93 Y CA -2.721 55.381 58.100 0.003 0.000 1.100 93 Y CB 2.995 41.458 38.460 0.005 0.000 1.281 93 Y HN 0.448 8.276 8.280 -0.755 0.000 0.488 94 L N -5.482 115.836 121.223 0.158 0.000 2.518 94 L HA 0.503 4.967 4.340 0.074 -0.080 0.257 94 L C -2.230 174.659 176.870 0.032 0.000 0.980 94 L CA -0.738 54.145 54.840 0.071 0.000 0.837 94 L CB 3.749 45.827 42.059 0.031 0.000 1.410 94 L HN 0.657 8.989 8.230 0.170 0.000 0.410 95 I N -3.682 116.878 120.570 -0.017 0.000 3.042 95 I HA 0.857 5.088 4.170 -0.048 -0.090 0.310 95 I C -2.401 173.651 176.117 -0.109 0.000 1.117 95 I CA -2.217 59.036 61.300 -0.078 0.000 1.003 95 I CB 4.609 42.517 38.000 -0.152 0.000 1.228 95 I HN -0.270 7.930 8.210 -0.017 0.000 0.443 96 Q N -2.233 117.491 119.800 -0.127 0.000 2.707 96 Q HA 0.649 4.991 4.340 -0.117 -0.072 0.307 96 Q C -1.776 174.167 176.000 -0.094 0.000 0.934 96 Q CA -1.351 54.391 55.803 -0.102 0.000 0.753 96 Q CB 3.574 32.286 28.738 -0.043 0.000 1.478 96 Q HN 0.038 8.235 8.270 -0.122 0.000 0.458 97 K N 0.000 120.378 120.400 -0.036 0.000 2.780 97 K HA 0.000 4.349 4.320 0.049 0.000 0.191 97 K CA 0.000 56.302 56.287 0.025 0.000 0.838 97 K CB 0.000 32.537 32.500 0.062 0.000 1.064 97 K HN 0.000 8.232 8.250 -0.030 0.000 0.543