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 2jvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRQPKTRQE SARMSIEAPE TVVVSTWKVA CDGGEGALGH PRVWLSIPHE DATA SEQUENCE TGFVECGYCD RRYIHESFAA AKLEHHHHHH 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 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 R N 3.314 123.814 120.500 -0.000 0.000 2.248 2 R HA 0.254 4.594 4.340 -0.000 0.000 0.337 2 R C -0.108 176.192 176.300 -0.000 0.000 1.106 2 R CA -0.352 55.748 56.100 -0.000 0.000 0.959 2 R CB -1.102 29.198 30.300 -0.000 0.000 1.075 2 R HN 0.129 8.399 8.270 -0.000 0.000 0.480 3 R N 1.530 122.030 120.500 -0.000 0.000 2.598 3 R HA 0.294 4.634 4.340 -0.000 0.000 0.279 3 R C -0.590 175.710 176.300 -0.000 0.000 0.984 3 R CA -0.836 55.263 56.100 -0.000 0.000 0.999 3 R CB 1.119 31.419 30.300 -0.001 0.000 1.114 3 R HN 0.143 8.413 8.270 -0.000 0.000 0.493 4 Q N 1.366 121.166 119.800 -0.000 0.000 2.281 4 Q HA 0.200 4.540 4.340 -0.000 0.000 0.267 4 Q C -1.470 174.530 176.000 -0.000 0.000 1.053 4 Q CA -1.351 54.452 55.803 -0.000 0.000 0.905 4 Q CB -0.142 28.596 28.738 -0.000 0.000 1.195 4 Q HN 0.256 8.526 8.270 -0.000 0.000 0.398 5 P HA -0.054 4.366 4.420 -0.000 0.000 0.264 5 P C -1.503 175.797 177.300 -0.000 0.000 1.193 5 P CA -0.069 63.030 63.100 -0.000 0.000 0.763 5 P CB 0.450 32.150 31.700 -0.000 0.000 0.810 6 K N 4.710 125.110 120.400 -0.000 0.000 2.267 6 K HA 0.147 4.467 4.320 -0.000 0.000 0.282 6 K C -0.171 176.429 176.600 -0.000 0.000 1.078 6 K CA -0.458 55.828 56.287 -0.000 0.000 0.903 6 K CB 0.098 32.597 32.500 -0.001 0.000 1.111 6 K HN 0.078 8.328 8.250 -0.001 0.000 0.475 7 T N 7.769 122.323 114.554 -0.000 0.000 2.992 7 T HA -0.018 4.332 4.350 -0.000 0.000 0.299 7 T C -0.773 173.927 174.700 0.000 0.000 1.027 7 T CA 0.277 62.377 62.100 0.000 0.000 1.001 7 T CB 0.088 68.956 68.868 0.000 0.000 1.005 7 T HN 0.455 8.695 8.240 0.000 0.000 0.599 8 R N 7.594 128.094 120.500 -0.000 0.000 2.287 8 R HA 0.164 4.504 4.340 0.000 0.000 0.327 8 R C 0.004 176.304 176.300 0.000 0.000 1.109 8 R CA -0.231 55.869 56.100 -0.000 0.000 1.013 8 R CB -0.126 30.173 30.300 -0.001 0.000 1.126 8 R HN 0.001 8.271 8.270 -0.000 0.000 0.503 9 Q N 2.998 122.799 119.800 0.001 0.000 2.320 9 Q HA 0.040 4.380 4.340 0.001 0.000 0.201 9 Q C -0.550 175.451 176.000 0.002 0.000 0.910 9 Q CA -0.064 55.739 55.803 0.001 0.000 0.946 9 Q CB 0.566 29.305 28.738 0.002 0.000 1.062 9 Q HN 0.335 8.605 8.270 0.001 0.000 0.503 10 E N 1.449 121.650 120.200 0.001 0.000 2.104 10 E HA -0.057 4.295 4.350 0.003 0.000 0.278 10 E C -0.939 175.661 176.600 0.001 0.000 1.127 10 E CA 0.131 56.532 56.400 0.002 0.000 0.897 10 E CB 0.053 29.754 29.700 0.001 0.000 1.043 10 E HN -0.095 8.169 8.360 0.001 0.096 0.410 11 S N 5.690 121.392 115.700 0.002 0.000 2.653 11 S HA 0.184 4.654 4.470 -0.000 0.000 0.272 11 S C -1.304 173.298 174.600 0.003 0.000 1.221 11 S CA -0.507 57.694 58.200 0.001 0.000 1.149 11 S CB 0.537 63.737 63.200 0.000 0.000 1.029 11 S HN 0.234 8.546 8.310 0.004 0.000 0.481 12 A N 4.042 126.863 122.820 0.002 0.000 2.289 12 A HA 0.290 4.614 4.320 0.007 0.000 0.298 12 A C -0.497 177.088 177.584 0.001 0.000 1.208 12 A CA 0.233 52.272 52.037 0.003 0.000 0.845 12 A CB 0.707 19.707 19.000 0.000 0.000 1.125 12 A HN 0.207 8.357 8.150 -0.000 0.000 0.517 13 R N 4.067 124.569 120.500 0.005 0.000 2.508 13 R HA 0.096 4.433 4.340 -0.005 0.000 0.283 13 R C -1.364 174.940 176.300 0.006 0.000 1.120 13 R CA -0.043 56.058 56.100 0.002 0.000 0.958 13 R CB 1.269 31.570 30.300 0.002 0.000 1.215 13 R HN 0.232 8.508 8.270 0.010 0.000 0.427 14 M N 6.397 125.993 119.600 -0.007 0.000 2.061 14 M HA 0.194 4.671 4.480 -0.006 0.000 0.346 14 M C 0.188 176.470 176.300 -0.029 0.000 1.112 14 M CA -0.054 55.235 55.300 -0.019 0.000 1.021 14 M CB 0.832 33.411 32.600 -0.035 0.000 1.530 14 M HN 0.436 8.718 8.290 -0.013 0.000 0.437 15 S N 6.387 122.081 115.700 -0.010 0.000 3.149 15 S HA 0.106 4.575 4.470 -0.002 0.000 0.228 15 S C -0.939 173.604 174.600 -0.095 0.000 1.393 15 S CA -0.176 58.029 58.200 0.008 0.000 1.224 15 S CB -1.275 61.996 63.200 0.119 0.000 1.112 15 S HN 0.691 9.011 8.310 0.017 0.000 0.502 16 I N -1.777 118.701 120.570 -0.154 0.000 9.216 16 I HA -0.377 3.697 4.170 -0.160 0.000 0.126 16 I C -2.114 173.703 176.117 -0.500 0.000 1.859 16 I CA 1.178 62.341 61.300 -0.227 0.000 2.053 16 I CB 0.137 38.052 38.000 -0.141 0.000 3.960 16 I HN -0.574 7.484 8.210 -0.106 0.089 0.174 17 E N 0.120 120.105 120.200 -0.359 0.000 2.945 17 E HA 0.083 4.077 4.350 -0.594 0.000 0.196 17 E C -1.366 175.154 176.600 -0.134 0.000 0.965 17 E CA -0.246 55.958 56.400 -0.327 0.000 1.270 17 E CB 0.508 30.114 29.700 -0.156 0.000 1.045 17 E HN 0.106 8.336 8.360 -0.217 0.000 0.474 18 A N 0.472 123.236 122.820 -0.093 0.000 2.876 18 A HA 0.310 4.634 4.320 0.008 0.000 0.309 18 A C -2.754 174.852 177.584 0.037 0.000 1.168 18 A CA -1.332 50.699 52.037 -0.009 0.000 0.762 18 A CB 0.301 19.284 19.000 -0.029 0.000 1.262 18 A HN -0.231 7.828 8.150 -0.151 0.000 0.435 19 P HA 0.200 4.656 4.420 0.060 0.000 0.290 19 P C -1.182 176.101 177.300 -0.027 0.000 1.283 19 P CA -1.044 62.087 63.100 0.050 0.000 0.869 19 P CB 1.505 33.245 31.700 0.067 0.000 1.100 20 E N 1.899 122.070 120.200 -0.048 0.000 1.985 20 E HA -0.035 4.267 4.350 -0.079 0.000 0.268 20 E C -1.136 175.363 176.600 -0.169 0.000 1.219 20 E CA -0.118 56.228 56.400 -0.091 0.000 0.942 20 E CB -0.538 29.116 29.700 -0.075 0.000 1.045 20 E HN 0.318 8.662 8.360 -0.026 0.000 0.413 21 T N 4.461 118.909 114.554 -0.177 0.000 2.916 21 T HA 0.846 5.235 4.350 -0.348 -0.247 0.298 21 T C -0.826 173.748 174.700 -0.210 0.000 1.031 21 T CA -0.742 61.212 62.100 -0.242 0.000 0.993 21 T CB 3.188 71.936 68.868 -0.199 0.000 1.045 21 T HN -0.178 7.985 8.240 -0.129 0.000 0.454 22 V N 6.308 126.067 119.914 -0.259 0.000 2.459 22 V HA 0.292 4.368 4.120 -0.074 0.000 0.295 22 V C -1.497 174.592 176.094 -0.009 0.000 1.029 22 V CA -1.223 61.024 62.300 -0.087 0.000 0.874 22 V CB 2.439 34.289 31.823 0.045 0.000 0.985 22 V HN 0.693 8.626 8.190 -0.429 0.000 0.438 23 V N 7.197 127.093 119.914 -0.030 0.000 2.432 23 V HA 0.423 4.695 4.120 -0.055 -0.186 0.271 23 V C 0.104 176.158 176.094 -0.066 0.000 1.046 23 V CA -0.294 61.972 62.300 -0.057 0.000 0.945 23 V CB 0.256 32.030 31.823 -0.082 0.000 0.992 23 V HN 0.254 8.420 8.190 -0.039 0.000 0.471 24 V N 1.918 121.767 119.914 -0.109 0.000 2.815 24 V HA 0.495 4.555 4.120 -0.101 0.000 0.314 24 V C -1.271 174.622 176.094 -0.335 0.000 1.064 24 V CA -2.208 60.007 62.300 -0.141 0.000 0.952 24 V CB 3.615 35.398 31.823 -0.066 0.000 1.020 24 V HN 0.753 8.872 8.190 -0.119 0.000 0.439 25 S N 0.773 116.318 115.700 -0.258 0.000 2.540 25 S HA 0.109 4.185 4.470 -0.657 0.000 0.218 25 S C -0.781 173.741 174.600 -0.131 0.000 0.977 25 S CA 0.297 58.310 58.200 -0.312 0.000 0.918 25 S CB 0.757 63.865 63.200 -0.153 0.000 0.806 25 S HN 0.520 8.741 8.310 -0.149 0.000 0.496 26 T N 2.520 117.024 114.554 -0.084 0.000 2.807 26 T HA 0.242 4.626 4.350 0.057 0.000 0.279 26 T C -0.225 174.478 174.700 0.004 0.000 0.993 26 T CA -0.677 61.434 62.100 0.019 0.000 0.970 26 T CB 1.548 70.477 68.868 0.101 0.000 0.950 26 T HN -0.515 7.598 8.240 -0.107 0.062 0.441 27 W N 5.036 126.413 121.300 0.129 0.000 2.425 27 W HA -0.217 4.446 4.660 0.005 0.000 0.277 27 W C -0.620 175.922 176.519 0.037 0.000 1.231 27 W CA 2.073 59.422 57.345 0.007 0.000 1.248 27 W CB -0.261 29.105 29.460 -0.157 0.000 1.117 27 W HN 0.407 8.722 8.180 0.226 0.000 0.568 28 K N -0.558 120.030 120.400 0.313 0.000 2.264 28 K HA 0.583 5.312 4.320 0.281 -0.240 0.277 28 K C -0.708 176.092 176.600 0.334 0.000 1.067 28 K CA -0.935 55.547 56.287 0.326 0.000 0.900 28 K CB 0.810 33.508 32.500 0.332 0.000 1.124 28 K HN -0.686 7.744 8.250 0.327 0.016 0.469 29 V N 3.982 123.983 119.914 0.145 0.000 2.769 29 V HA 0.188 4.245 4.120 -0.106 0.000 0.312 29 V C -1.315 174.497 176.094 -0.470 0.000 1.058 29 V CA -2.504 59.704 62.300 -0.154 0.000 0.952 29 V CB 2.989 34.609 31.823 -0.338 0.000 1.019 29 V HN 0.474 8.745 8.190 0.135 0.000 0.445 30 A N 4.388 126.716 122.820 -0.819 0.000 2.322 30 A HA 0.532 4.279 4.320 -1.270 -0.190 0.327 30 A C -0.617 176.607 177.584 -0.600 0.000 1.394 30 A CA -1.328 50.042 52.037 -1.112 0.000 0.921 30 A CB -0.268 17.848 19.000 -1.472 0.000 1.153 30 A HN 0.194 7.972 8.150 -0.621 0.000 0.523 31 C N 4.198 123.244 119.300 -0.423 0.000 2.382 31 C HA -0.020 4.288 4.460 -0.253 0.000 0.363 31 C C -1.487 173.420 174.990 -0.139 0.000 1.213 31 C CA -0.765 58.132 59.018 -0.200 0.000 2.363 31 C CB 2.469 30.217 27.740 0.013 0.000 2.397 31 C HN 0.578 8.566 8.230 -0.403 0.000 0.573 32 D N 5.197 125.447 120.400 -0.250 0.000 2.684 32 D HA 0.140 4.582 4.640 -0.536 -0.124 0.233 32 D C -1.332 174.698 176.300 -0.450 0.000 1.374 32 D CA 0.165 53.923 54.000 -0.404 0.000 0.906 32 D CB 1.092 41.753 40.800 -0.232 0.000 1.526 32 D HN 0.393 8.659 8.370 -0.173 0.000 0.518 33 G N 1.900 110.207 108.800 -0.822 0.000 2.451 33 G HA2 -0.253 3.564 3.960 -0.388 0.000 0.208 33 G HA3 -0.253 3.557 3.960 -0.250 0.000 0.208 33 G C -2.147 172.650 174.900 -0.171 0.000 1.248 33 G CA -0.389 44.467 45.100 -0.406 0.000 0.989 33 G HN -0.079 7.103 8.290 -1.846 0.000 0.559 34 G N -0.356 108.408 108.800 -0.059 0.000 2.485 34 G HA2 0.025 3.995 3.960 0.017 0.000 0.182 34 G HA3 0.025 4.014 3.960 0.049 0.000 0.182 34 G C -2.063 172.835 174.900 -0.004 0.000 1.172 34 G CA 0.177 45.281 45.100 0.007 0.000 0.996 34 G HN -0.248 7.999 8.290 -0.073 0.000 0.496 35 E N -0.118 120.086 120.200 0.007 0.000 2.316 35 E HA 0.283 4.629 4.350 -0.007 0.000 0.258 35 E C 0.622 177.228 176.600 0.010 0.000 0.952 35 E CA -0.821 55.580 56.400 0.001 0.000 0.818 35 E CB 2.562 32.260 29.700 -0.004 0.000 1.260 35 E HN 0.242 8.615 8.360 0.021 0.000 0.416 36 G N 2.064 110.868 108.800 0.006 0.000 2.622 36 G HA2 -0.276 3.689 3.960 0.007 0.000 0.307 36 G HA3 -0.276 3.694 3.960 0.016 0.000 0.307 36 G C -0.919 173.988 174.900 0.010 0.000 1.226 36 G CA 1.286 46.392 45.100 0.010 0.000 0.997 36 G HN 0.317 8.608 8.290 0.001 0.000 0.551 37 A N 2.786 125.617 122.820 0.017 0.000 2.465 37 A HA 0.095 4.421 4.320 0.010 0.000 0.255 37 A C -0.151 177.449 177.584 0.026 0.000 1.274 37 A CA -0.046 52.002 52.037 0.017 0.000 0.920 37 A CB 0.548 19.559 19.000 0.018 0.000 1.033 37 A HN 0.062 8.225 8.150 0.022 0.000 0.516 38 L N 0.873 122.117 121.223 0.036 0.000 2.313 38 L HA 0.006 4.389 4.340 0.072 0.000 0.282 38 L C -0.849 176.049 176.870 0.047 0.000 1.092 38 L CA -0.016 54.862 54.840 0.062 0.000 0.831 38 L CB 0.026 42.135 42.059 0.083 0.000 1.159 38 L HN -0.526 7.644 8.230 0.030 0.078 0.442 39 G N 2.556 111.386 108.800 0.050 0.000 2.733 39 G HA2 0.164 4.079 3.960 -0.075 0.000 0.297 39 G HA3 0.164 4.100 3.960 -0.040 0.000 0.297 39 G C -2.290 172.615 174.900 0.007 0.000 1.422 39 G CA -0.026 45.062 45.100 -0.019 0.000 0.942 39 G HN 0.011 8.344 8.290 0.070 0.000 0.510 40 H N -2.050 116.958 119.070 -0.103 0.000 3.042 40 H HA 0.323 4.747 4.556 -0.220 0.000 0.346 40 H C -2.726 172.500 175.328 -0.171 0.000 1.294 40 H CA -2.810 53.110 56.048 -0.213 0.000 1.141 40 H CB 0.319 29.837 29.762 -0.406 0.000 1.872 40 H HN -0.379 7.745 8.280 -0.382 -0.073 0.541 41 P HA -0.031 4.335 4.420 -0.089 0.000 0.274 41 P C -0.132 177.170 177.300 0.003 0.000 1.260 41 P CA -0.563 62.506 63.100 -0.051 0.000 0.793 41 P CB 0.892 32.571 31.700 -0.035 0.000 1.048 42 R N 1.053 121.528 120.500 -0.042 0.000 2.458 42 R HA 0.055 4.625 4.340 -0.117 -0.300 0.303 42 R C -0.553 175.741 176.300 -0.010 0.000 1.013 42 R CA 0.862 56.920 56.100 -0.070 0.000 1.026 42 R CB 0.069 30.314 30.300 -0.092 0.000 0.948 42 R HN 0.191 8.432 8.270 -0.048 0.000 0.417 43 V N 7.587 127.489 119.914 -0.021 0.000 2.914 43 V HA 0.305 4.491 4.120 0.110 0.000 0.314 43 V C -2.007 174.027 176.094 -0.100 0.000 1.084 43 V CA -1.676 60.648 62.300 0.040 0.000 0.963 43 V CB 3.839 35.735 31.823 0.122 0.000 1.025 43 V HN 0.512 8.572 8.190 -0.039 0.107 0.432 44 W N 4.354 125.673 121.300 0.032 0.000 2.329 44 W HA 0.679 5.537 4.660 -0.011 -0.205 0.312 44 W C -0.646 175.877 176.519 0.007 0.000 1.054 44 W CA -1.066 56.284 57.345 0.009 0.000 1.245 44 W CB 1.237 30.704 29.460 0.012 0.000 1.255 44 W HN 0.114 8.489 8.180 0.325 0.000 0.436 45 L N 3.416 124.743 121.223 0.173 0.000 2.322 45 L HA 0.492 4.906 4.340 0.123 0.000 0.269 45 L C -0.624 176.334 176.870 0.147 0.000 1.012 45 L CA -1.386 53.523 54.840 0.115 0.000 0.815 45 L CB 3.331 45.405 42.059 0.026 0.000 1.295 45 L HN 0.867 9.144 8.230 0.080 0.000 0.438 46 S N 1.770 117.539 115.700 0.115 0.000 2.552 46 S HA 0.407 5.138 4.470 0.162 -0.164 0.314 46 S C -0.640 174.013 174.600 0.088 0.000 1.099 46 S CA -1.528 56.745 58.200 0.120 0.000 1.070 46 S CB 0.746 64.007 63.200 0.101 0.000 0.998 46 S HN 0.021 8.384 8.310 0.090 0.000 0.474 47 I N 8.480 129.126 120.570 0.126 0.000 2.396 47 I HA 0.121 4.340 4.170 0.081 0.000 0.289 47 I C -1.974 174.130 176.117 -0.022 0.000 1.056 47 I CA -2.298 59.077 61.300 0.125 0.000 1.365 47 I CB -0.275 37.891 38.000 0.277 0.000 1.407 47 I HN 0.524 8.730 8.210 0.185 0.115 0.509 48 P HA 0.026 4.403 4.420 -0.072 0.000 0.266 48 P C -0.260 176.907 177.300 -0.221 0.000 1.215 48 P CA -0.346 62.678 63.100 -0.128 0.000 0.763 48 P CB 0.332 31.957 31.700 -0.124 0.000 0.806 49 H N 5.103 123.943 119.070 -0.384 0.000 2.462 49 H HA -0.283 3.727 4.556 -0.911 0.000 0.292 49 H C 0.597 175.744 175.328 -0.301 0.000 1.049 49 H CA 3.517 59.184 56.048 -0.634 0.000 1.334 49 H CB 0.075 29.334 29.762 -0.839 0.000 1.404 49 H HN 0.506 8.791 8.280 0.007 0.000 0.544 50 E N -2.038 118.102 120.200 -0.100 0.000 2.465 50 E HA 0.056 4.385 4.350 -0.035 0.000 0.191 50 E C -0.387 176.136 176.600 -0.128 0.000 1.053 50 E CA 0.690 57.044 56.400 -0.077 0.000 0.869 50 E CB -0.841 28.822 29.700 -0.061 0.000 0.977 50 E HN 0.334 8.615 8.360 -0.090 0.025 0.483 51 T N -0.878 113.533 114.554 -0.240 0.000 3.019 51 T HA 0.061 4.225 4.350 -0.310 0.000 0.247 51 T C 0.920 175.149 174.700 -0.784 0.000 0.992 51 T CA 0.768 62.624 62.100 -0.406 0.000 1.036 51 T CB 2.140 70.770 68.868 -0.397 0.000 1.063 51 T HN -0.392 7.510 8.240 -0.221 0.205 0.476 52 G N 1.237 109.630 108.800 -0.679 0.000 2.349 52 G HA2 -0.357 3.263 3.960 -0.567 0.000 0.213 52 G HA3 -0.357 2.078 3.960 -2.542 0.000 0.213 52 G C -2.409 172.309 174.900 -0.304 0.000 1.044 52 G CA 0.804 45.295 45.100 -1.015 0.000 0.633 52 G HN 0.257 8.333 8.290 -0.357 0.000 0.506 53 F N -4.069 115.727 119.950 -0.256 0.000 2.685 53 F HA 0.925 5.506 4.527 -0.018 -0.066 0.315 53 F C -2.664 173.120 175.800 -0.026 0.000 1.126 53 F CA -3.228 54.727 58.000 -0.076 0.000 0.950 53 F CB 3.066 42.030 39.000 -0.059 0.000 1.360 53 F HN -0.982 6.667 8.300 -0.953 0.080 0.469 54 V N -0.760 119.305 119.914 0.252 0.000 2.888 54 V HA 0.413 4.579 4.120 0.076 0.000 0.309 54 V C -2.242 173.989 176.094 0.229 0.000 1.114 54 V CA -2.172 60.225 62.300 0.162 0.000 0.940 54 V CB 3.832 35.717 31.823 0.103 0.000 1.021 54 V HN 0.797 9.187 8.190 0.334 0.000 0.426 55 E N 6.739 127.035 120.200 0.160 0.000 2.242 55 E HA 0.286 4.717 4.350 0.134 0.000 0.275 55 E C -1.065 175.609 176.600 0.124 0.000 1.002 55 E CA -1.395 55.081 56.400 0.127 0.000 0.841 55 E CB 1.263 31.005 29.700 0.069 0.000 1.109 55 E HN 0.206 8.635 8.360 0.115 0.000 0.394 56 C N 4.013 123.405 119.300 0.154 0.000 2.637 56 C HA -0.034 4.500 4.460 0.124 0.000 0.418 56 C C 1.175 176.168 174.990 0.005 0.000 1.319 56 C CA -0.026 59.073 59.018 0.134 0.000 1.949 56 C CB 2.106 30.000 27.740 0.258 0.000 2.639 56 C HN -0.159 8.163 8.230 0.152 0.000 0.594 57 G N 5.214 113.939 108.800 -0.124 0.000 2.598 57 G HA2 -0.102 3.749 3.960 -0.181 0.000 0.215 57 G HA3 -0.102 3.607 3.960 -0.418 0.000 0.215 57 G C -0.303 174.354 174.900 -0.404 0.000 1.131 57 G CA 1.389 46.313 45.100 -0.293 0.000 0.785 57 G HN 0.722 8.944 8.290 -0.113 0.000 0.539 58 Y N -1.005 119.228 120.300 -0.112 0.000 2.333 58 Y HA 0.158 4.675 4.550 -0.054 0.000 0.287 58 Y C 0.266 176.175 175.900 0.015 0.000 1.149 58 Y CA 0.111 58.158 58.100 -0.088 0.000 1.193 58 Y CB 1.692 40.003 38.460 -0.248 0.000 1.175 58 Y HN -0.767 7.413 8.280 -0.086 0.049 0.518 59 C N 0.254 119.707 119.300 0.255 0.000 2.351 59 C HA 0.034 4.600 4.460 0.177 0.000 0.359 59 C C -0.890 174.173 174.990 0.121 0.000 1.193 59 C CA -0.550 58.595 59.018 0.211 0.000 2.270 59 C CB 3.227 31.141 27.740 0.290 0.000 2.369 59 C HN -0.535 7.853 8.230 0.264 0.000 0.553 60 D N -0.988 119.455 120.400 0.072 0.000 2.336 60 D HA -0.059 4.596 4.640 0.025 0.000 0.229 60 D C -0.673 175.615 176.300 -0.020 0.000 1.061 60 D CA 1.073 55.089 54.000 0.026 0.000 0.875 60 D CB -0.117 40.696 40.800 0.022 0.000 0.904 60 D HN 0.169 8.584 8.370 0.076 0.000 0.525 61 R N -1.404 119.077 120.500 -0.031 0.000 2.298 61 R HA 0.052 4.454 4.340 -0.179 -0.170 0.310 61 R C -0.857 175.268 176.300 -0.292 0.000 1.068 61 R CA 0.499 56.490 56.100 -0.182 0.000 0.957 61 R CB 0.591 30.758 30.300 -0.221 0.000 1.003 61 R HN -0.451 7.752 8.270 0.036 0.089 0.454 62 R N 4.114 124.402 120.500 -0.354 0.000 2.474 62 R HA 0.354 4.730 4.340 -0.096 -0.094 0.295 62 R C -1.858 174.180 176.300 -0.436 0.000 0.980 62 R CA -1.595 54.348 56.100 -0.261 0.000 0.934 62 R CB 3.356 33.545 30.300 -0.185 0.000 1.101 62 R HN 0.191 8.267 8.270 -0.322 0.000 0.469 63 Y N 3.346 123.661 120.300 0.026 0.000 2.393 63 Y HA 0.634 5.340 4.550 -0.017 -0.166 0.341 63 Y C -1.142 174.791 175.900 0.055 0.000 0.988 63 Y CA -1.403 56.707 58.100 0.016 0.000 1.078 63 Y CB 3.050 41.520 38.460 0.017 0.000 1.203 63 Y HN 0.729 9.136 8.280 0.212 0.000 0.453 64 I N -0.325 120.331 120.570 0.144 0.000 2.686 64 I HA 0.463 4.760 4.170 0.211 0.000 0.295 64 I C -2.324 173.815 176.117 0.038 0.000 1.114 64 I CA -2.122 59.257 61.300 0.132 0.000 1.038 64 I CB 4.423 42.475 38.000 0.086 0.000 1.238 64 I HN 0.479 8.751 8.210 0.102 0.000 0.420 65 H N 7.794 126.791 119.070 -0.122 0.000 2.732 65 H HA 0.276 4.838 4.556 -0.344 -0.212 0.351 65 H C 1.568 176.822 175.328 -0.124 0.000 1.090 65 H CA 1.219 57.075 56.048 -0.320 0.000 1.431 65 H CB 2.182 31.433 29.762 -0.852 0.000 1.447 65 H HN -0.166 8.177 8.280 0.105 0.000 0.582 66 E N 6.615 126.452 120.200 -0.605 0.000 2.171 66 E HA -0.436 3.809 4.350 -0.176 0.000 0.197 66 E C 1.488 178.059 176.600 -0.048 0.000 0.997 66 E CA 3.148 59.371 56.400 -0.294 0.000 0.810 66 E CB -0.537 28.951 29.700 -0.353 0.000 0.738 66 E HN 0.423 8.106 8.360 -1.130 0.000 0.467 67 S N -0.503 115.291 115.700 0.158 0.000 2.402 67 S HA -0.228 4.343 4.470 0.169 0.000 0.229 67 S C 1.238 176.009 174.600 0.285 0.000 1.021 67 S CA 2.744 61.116 58.200 0.285 0.000 0.974 67 S CB 0.099 63.562 63.200 0.439 0.000 0.800 67 S HN -0.437 7.999 8.310 0.254 0.027 0.484 68 F N 1.202 121.260 119.950 0.179 0.000 2.743 68 F HA -0.007 4.648 4.527 0.213 0.000 0.297 68 F C -0.947 174.889 175.800 0.060 0.000 1.131 68 F CA 0.756 58.862 58.000 0.175 0.000 1.426 68 F CB 0.880 40.018 39.000 0.230 0.000 1.116 68 F HN -0.547 7.907 8.300 0.462 0.122 0.583 69 A N -1.807 121.071 122.820 0.098 0.000 1.956 69 A HA -0.159 4.035 4.320 -0.211 0.000 0.212 69 A C 0.520 178.089 177.584 -0.025 0.000 1.188 69 A CA 1.386 53.389 52.037 -0.058 0.000 0.675 69 A CB 0.211 19.177 19.000 -0.058 0.000 0.845 69 A HN -0.620 7.433 8.150 0.135 0.177 0.455 70 A N -2.130 120.696 122.820 0.011 0.000 2.276 70 A HA 0.018 4.344 4.320 0.010 0.000 0.212 70 A C -0.958 176.644 177.584 0.030 0.000 1.230 70 A CA -0.252 51.794 52.037 0.016 0.000 0.844 70 A CB -0.015 18.991 19.000 0.009 0.000 0.860 70 A HN -0.361 7.804 8.150 0.025 0.000 0.486 71 A N -1.101 121.746 122.820 0.044 0.000 2.354 71 A HA -0.004 4.315 4.320 -0.002 0.000 0.281 71 A C 0.337 177.932 177.584 0.018 0.000 1.174 71 A CA -0.345 51.700 52.037 0.013 0.000 0.828 71 A CB 0.284 19.245 19.000 -0.065 0.000 1.099 71 A HN -0.744 7.330 8.150 0.052 0.107 0.516 72 K N 6.210 126.596 120.400 -0.022 0.000 2.449 72 K HA 0.007 4.321 4.320 -0.011 0.000 0.237 72 K C -1.678 174.866 176.600 -0.094 0.000 1.265 72 K CA -0.144 56.123 56.287 -0.034 0.000 1.193 72 K CB -2.123 30.363 32.500 -0.022 0.000 1.515 72 K HN 0.415 8.652 8.250 -0.022 0.000 0.259 73 L N 1.277 122.392 121.223 -0.181 0.000 2.327 73 L HA 0.321 4.539 4.340 -0.204 0.000 0.258 73 L C -0.647 175.983 176.870 -0.401 0.000 1.024 73 L CA -1.614 53.040 54.840 -0.310 0.000 0.825 73 L CB 3.916 45.715 42.059 -0.434 0.000 1.386 73 L HN -0.126 7.941 8.230 -0.152 0.072 0.417 74 E N 0.427 120.418 120.200 -0.349 0.000 2.003 74 E HA 0.027 4.283 4.350 -0.156 0.000 0.279 74 E C -0.531 175.763 176.600 -0.510 0.000 1.132 74 E CA -0.144 56.075 56.400 -0.301 0.000 0.888 74 E CB 0.079 29.672 29.700 -0.179 0.000 1.056 74 E HN 0.322 8.507 8.360 -0.292 0.000 0.399 75 H N 6.038 124.994 119.070 -0.190 0.000 2.855 75 H HA 0.071 4.497 4.556 -0.217 0.000 0.238 75 H C -0.222 174.998 175.328 -0.181 0.000 1.847 75 H CA -1.438 54.492 56.048 -0.196 0.000 1.368 75 H CB -1.830 27.840 29.762 -0.153 0.000 1.758 75 H HN 0.513 8.731 8.280 -0.104 0.000 0.546 76 H N 1.250 120.350 119.070 0.050 0.000 3.392 76 H HA 0.029 4.609 4.556 0.040 0.000 0.253 76 H C -0.210 175.143 175.328 0.043 0.000 1.682 76 H CA -0.598 55.476 56.048 0.043 0.000 1.535 76 H CB -1.646 28.160 29.762 0.074 0.000 1.823 76 H HN -0.056 7.755 8.280 -0.706 0.045 0.576 77 H N 4.477 123.477 119.070 -0.117 0.000 2.661 77 H HA 0.185 4.779 4.556 0.063 0.000 0.243 77 H C -1.664 173.533 175.328 -0.218 0.000 1.410 77 H CA -0.672 55.335 56.048 -0.068 0.000 1.509 77 H CB 0.988 30.747 29.762 -0.006 0.000 1.761 77 H HN -0.088 7.960 8.280 -0.300 0.052 0.576 78 H N 1.412 120.653 119.070 0.286 0.000 2.430 78 H HA 0.224 4.852 4.556 0.120 0.000 0.297 78 H C -0.375 175.106 175.328 0.254 0.000 1.016 78 H CA 0.453 56.617 56.048 0.192 0.000 1.294 78 H CB 1.641 31.485 29.762 0.138 0.000 1.465 78 H HN -0.195 8.248 8.280 0.271 0.000 0.547 79 H N -1.043 118.194 119.070 0.277 0.000 2.996 79 H HA 0.284 4.965 4.556 0.209 0.000 0.368 79 H C -1.725 173.710 175.328 0.178 0.000 1.185 79 H CA -0.620 55.548 56.048 0.200 0.000 1.160 79 H CB 2.463 32.303 29.762 0.129 0.000 1.820 79 H HN -0.242 8.287 8.280 0.414 0.000 0.547 80 H N 0.000 118.899 119.070 -0.285 0.000 2.539 80 H HA 0.000 4.547 4.556 -0.016 0.000 0.296 80 H CA 0.000 55.972 56.048 -0.127 0.000 1.023 80 H CB 0.000 29.684 29.762 -0.130 0.000 1.292 80 H HN 0.000 7.944 8.280 -0.560 0.000 0.496