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 2kyz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRYVLYVPDI SCNHCKMRIS KALEELGVKN YEVSVEEKKV VVETENLDSV DATA SEQUENCE LKKLEEIDYP VESYQEV 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 4.361 4.480 -0.198 0.000 0.227 1 M C 0.000 176.024 176.300 -0.459 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.241 0.000 0.988 1 M CB 0.000 32.446 32.600 -0.257 0.000 1.302 2 R N -0.980 119.116 120.500 -0.674 0.000 2.670 2 R HA 0.846 5.193 4.340 -0.269 -0.168 0.289 2 R C -2.148 173.759 176.300 -0.655 0.000 0.965 2 R CA -1.457 54.357 56.100 -0.477 0.000 0.899 2 R CB 3.244 33.440 30.300 -0.174 0.000 1.173 2 R HN 0.462 8.361 8.270 -0.618 0.000 0.456 3 Y N -0.485 119.834 120.300 0.033 0.000 2.433 3 Y HA 0.448 5.223 4.550 0.081 -0.177 0.337 3 Y C -1.161 174.792 175.900 0.089 0.000 1.026 3 Y CA -1.449 56.687 58.100 0.059 0.000 1.037 3 Y CB 4.012 42.473 38.460 0.001 0.000 1.245 3 Y HN 0.887 9.253 8.280 0.143 0.000 0.443 4 V N 3.326 123.396 119.914 0.260 0.000 2.284 4 V HA 0.068 4.441 4.120 0.176 -0.147 0.260 4 V C -0.193 176.049 176.094 0.247 0.000 1.084 4 V CA 0.026 62.445 62.300 0.199 0.000 0.894 4 V CB -1.172 30.728 31.823 0.129 0.000 1.119 4 V HN 0.905 9.153 8.190 0.265 0.102 0.484 5 L N 5.932 127.308 121.223 0.256 0.000 2.482 5 L HA 0.008 4.675 4.340 0.337 -0.125 0.273 5 L C -0.613 176.437 176.870 0.300 0.000 1.228 5 L CA 0.246 55.251 54.840 0.274 0.000 0.827 5 L CB 0.552 42.737 42.059 0.210 0.000 1.099 5 L HN 0.774 9.137 8.230 0.222 0.000 0.494 6 Y N 2.707 123.072 120.300 0.108 0.000 2.447 6 Y HA 0.313 5.019 4.550 0.070 -0.113 0.325 6 Y C -2.231 173.711 175.900 0.069 0.000 0.976 6 Y CA -2.136 56.007 58.100 0.072 0.000 1.280 6 Y CB 1.338 39.824 38.460 0.044 0.000 1.104 6 Y HN 0.534 9.010 8.280 0.327 0.000 0.486 7 V N 7.733 127.617 119.914 -0.051 0.000 2.235 7 V HA 0.512 4.603 4.120 -0.048 0.000 0.266 7 V C -1.459 174.512 176.094 -0.205 0.000 1.055 7 V CA -3.491 58.772 62.300 -0.061 0.000 0.844 7 V CB 0.725 32.602 31.823 0.089 0.000 1.097 7 V HN 0.531 8.626 8.190 0.007 0.099 0.453 8 P HA -0.208 3.984 4.420 -0.381 0.000 0.221 8 P C 0.531 177.691 177.300 -0.233 0.000 1.145 8 P CA 2.258 65.150 63.100 -0.346 0.000 0.795 8 P CB 0.103 31.593 31.700 -0.351 0.000 0.775 9 D N -1.596 118.646 120.400 -0.263 0.000 2.309 9 D HA -0.210 4.212 4.640 -0.363 0.000 0.212 9 D C 0.503 176.645 176.300 -0.264 0.000 0.968 9 D CA 3.306 57.053 54.000 -0.421 0.000 0.882 9 D CB -0.260 39.950 40.800 -0.982 0.000 0.918 9 D HN 0.183 8.376 8.370 -0.235 0.036 0.503 10 I N -1.694 118.831 120.570 -0.074 0.000 3.702 10 I HA -0.084 4.147 4.170 0.103 0.000 0.305 10 I C -0.211 175.904 176.117 -0.004 0.000 1.346 10 I CA 0.059 61.382 61.300 0.039 0.000 1.258 10 I CB -2.237 35.817 38.000 0.089 0.000 1.121 10 I HN -0.202 7.789 8.210 -0.086 0.167 0.437 11 S N -0.011 115.662 115.700 -0.044 0.000 2.481 11 S HA -0.165 4.291 4.470 -0.023 0.000 0.231 11 S C -0.177 174.426 174.600 0.004 0.000 0.996 11 S CA 1.968 60.151 58.200 -0.029 0.000 0.942 11 S CB 0.249 63.418 63.200 -0.052 0.000 0.768 11 S HN -0.606 7.535 8.310 -0.087 0.117 0.520 12 C N -0.769 118.547 119.300 0.026 0.000 2.667 12 C HA 0.164 4.649 4.460 0.042 0.000 0.323 12 C C -0.074 174.963 174.990 0.078 0.000 1.214 12 C CA -1.102 57.948 59.018 0.053 0.000 1.721 12 C CB 3.299 31.078 27.740 0.065 0.000 2.275 12 C HN -0.733 7.469 8.230 0.024 0.043 0.491 13 N N 3.231 121.979 118.700 0.081 0.000 2.142 13 N HA -0.348 4.428 4.740 0.061 0.000 0.186 13 N C 1.017 176.588 175.510 0.102 0.000 1.023 13 N CA 3.440 56.538 53.050 0.079 0.000 0.852 13 N CB -0.162 38.367 38.487 0.070 0.000 0.998 13 N HN 0.482 8.904 8.380 0.070 0.000 0.424 14 H N -0.001 119.098 119.070 0.049 0.000 2.352 14 H HA -0.242 4.340 4.556 0.045 0.000 0.299 14 H C 2.255 177.634 175.328 0.085 0.000 1.097 14 H CA 3.235 59.317 56.048 0.056 0.000 1.311 14 H CB 0.002 29.795 29.762 0.052 0.000 1.377 14 H HN 0.197 8.609 8.280 0.220 0.000 0.504 15 C N -3.064 116.297 119.300 0.102 0.000 2.413 15 C HA -0.250 4.343 4.460 0.221 0.000 0.277 15 C C 1.783 176.817 174.990 0.074 0.000 1.265 15 C CA 2.521 61.642 59.018 0.171 0.000 1.752 15 C CB -0.321 27.571 27.740 0.253 0.000 1.998 15 C HN 0.198 8.451 8.230 0.181 0.086 0.489 16 K N -0.264 120.161 120.400 0.040 0.000 2.034 16 K HA -0.411 3.942 4.320 0.056 0.000 0.214 16 K C 2.040 178.622 176.600 -0.030 0.000 1.051 16 K CA 3.369 59.671 56.287 0.025 0.000 0.931 16 K CB -0.506 32.014 32.500 0.032 0.000 0.715 16 K HN -0.586 7.591 8.250 0.053 0.104 0.446 17 M N -2.545 116.995 119.600 -0.101 0.000 2.159 17 M HA -0.285 4.160 4.480 -0.058 0.000 0.263 17 M C 1.896 178.086 176.300 -0.183 0.000 1.063 17 M CA 3.607 58.828 55.300 -0.131 0.000 1.110 17 M CB -0.113 32.377 32.600 -0.182 0.000 1.374 17 M HN -0.638 7.578 8.290 -0.123 0.000 0.411 18 R N -1.183 119.152 120.500 -0.275 0.000 2.091 18 R HA -0.350 3.819 4.340 -0.286 0.000 0.238 18 R C 2.672 178.778 176.300 -0.323 0.000 1.136 18 R CA 3.377 59.271 56.100 -0.343 0.000 0.959 18 R CB -0.410 29.578 30.300 -0.521 0.000 0.856 18 R HN -0.567 7.402 8.270 -0.278 0.134 0.437 19 I N -0.559 119.844 120.570 -0.278 0.000 2.090 19 I HA -0.491 3.534 4.170 -0.243 0.000 0.236 19 I C 1.820 177.851 176.117 -0.143 0.000 1.064 19 I CA 3.512 64.698 61.300 -0.191 0.000 1.324 19 I CB -0.272 37.682 38.000 -0.075 0.000 1.044 19 I HN -0.713 7.353 8.210 -0.232 0.006 0.399 20 S N -0.011 115.647 115.700 -0.070 0.000 2.359 20 S HA -0.459 3.972 4.470 -0.065 0.000 0.224 20 S C 2.305 176.840 174.600 -0.107 0.000 1.035 20 S CA 3.934 62.119 58.200 -0.026 0.000 1.018 20 S CB -0.458 62.816 63.200 0.124 0.000 0.876 20 S HN -0.696 7.591 8.310 -0.038 0.000 0.448 21 K N 0.730 121.075 120.400 -0.093 0.000 2.020 21 K HA -0.428 3.854 4.320 -0.064 0.000 0.212 21 K C 2.081 178.608 176.600 -0.121 0.000 1.050 21 K CA 3.848 60.080 56.287 -0.091 0.000 0.929 21 K CB -0.233 32.216 32.500 -0.085 0.000 0.714 21 K HN 0.145 8.340 8.250 -0.092 0.000 0.443 22 A N -1.458 121.275 122.820 -0.145 0.000 2.015 22 A HA -0.129 4.119 4.320 -0.119 0.000 0.219 22 A C 2.646 180.128 177.584 -0.171 0.000 1.163 22 A CA 2.616 54.566 52.037 -0.145 0.000 0.646 22 A CB -1.069 17.836 19.000 -0.158 0.000 0.806 22 A HN -0.474 7.581 8.150 -0.158 0.000 0.448 23 L N -1.798 119.282 121.223 -0.239 0.000 2.044 23 L HA -0.422 3.761 4.340 -0.261 0.000 0.205 23 L C 2.272 178.934 176.870 -0.347 0.000 1.075 23 L CA 3.041 57.674 54.840 -0.345 0.000 0.747 23 L CB -0.438 41.259 42.059 -0.603 0.000 0.903 23 L HN 0.080 8.032 8.230 -0.238 0.136 0.435 24 E N -0.548 119.461 120.200 -0.319 0.000 2.085 24 E HA -0.378 3.856 4.350 -0.193 0.000 0.194 24 E C 2.751 179.282 176.600 -0.116 0.000 0.994 24 E CA 3.255 59.544 56.400 -0.184 0.000 0.801 24 E CB -0.314 29.332 29.700 -0.089 0.000 0.743 24 E HN 0.297 8.455 8.360 -0.336 0.000 0.453 25 E N -2.853 117.283 120.200 -0.107 0.000 2.216 25 E HA -0.169 4.146 4.350 -0.059 0.000 0.192 25 E C 2.355 178.908 176.600 -0.078 0.000 0.988 25 E CA 1.533 57.888 56.400 -0.076 0.000 0.834 25 E CB -0.052 29.608 29.700 -0.066 0.000 0.772 25 E HN -0.366 7.920 8.360 -0.123 0.000 0.479 26 L N -0.939 120.223 121.223 -0.102 0.000 2.046 26 L HA -0.235 4.060 4.340 -0.074 0.000 0.208 26 L C 0.874 177.698 176.870 -0.078 0.000 1.077 26 L CA 1.276 56.060 54.840 -0.092 0.000 0.747 26 L CB 0.636 42.626 42.059 -0.115 0.000 0.896 26 L HN -0.435 7.522 8.230 -0.131 0.194 0.432 27 G N -3.201 105.545 108.800 -0.091 0.000 2.145 27 G HA2 -0.266 3.742 3.960 -0.054 0.000 0.176 27 G HA3 -0.266 3.668 3.960 -0.044 0.000 0.176 27 G C -0.259 174.606 174.900 -0.058 0.000 1.013 27 G CA -0.750 44.313 45.100 -0.062 0.000 0.689 27 G HN -0.360 7.756 8.290 -0.124 0.100 0.506 28 V N -0.982 118.870 119.914 -0.103 0.000 3.178 28 V HA -0.336 3.770 4.120 -0.023 0.000 0.306 28 V C -0.441 175.659 176.094 0.011 0.000 1.107 28 V CA 1.124 63.384 62.300 -0.066 0.000 1.195 28 V CB 0.856 32.583 31.823 -0.161 0.000 0.993 28 V HN -0.328 7.762 8.190 -0.167 0.000 0.493 29 K N 3.210 123.663 120.400 0.088 0.000 2.450 29 K HA 0.260 4.669 4.320 0.148 0.000 0.206 29 K C -0.311 176.399 176.600 0.182 0.000 1.148 29 K CA -1.152 55.212 56.287 0.127 0.000 1.014 29 K CB 1.382 33.922 32.500 0.067 0.000 0.966 29 K HN 0.226 8.524 8.250 0.080 0.000 0.566 30 N N -0.483 118.349 118.700 0.220 0.000 2.397 30 N HA 0.242 5.048 4.740 0.110 0.000 0.291 30 N C -2.679 172.997 175.510 0.278 0.000 1.065 30 N CA 0.482 53.635 53.050 0.171 0.000 0.884 30 N CB 3.164 41.692 38.487 0.069 0.000 1.551 30 N HN -0.632 7.873 8.380 0.208 0.000 0.487 31 Y N -2.244 118.062 120.300 0.010 0.000 2.677 31 Y HA 0.676 5.355 4.550 0.025 -0.114 0.334 31 Y C -2.538 173.371 175.900 0.016 0.000 1.196 31 Y CA -1.219 56.892 58.100 0.017 0.000 1.059 31 Y CB 2.844 41.313 38.460 0.016 0.000 1.315 31 Y HN 0.064 8.255 8.280 -0.150 0.000 0.455 32 E N -1.482 118.744 120.200 0.044 0.000 2.372 32 E HA 0.270 4.514 4.350 -0.176 0.000 0.279 32 E C -2.506 174.150 176.600 0.093 0.000 0.946 32 E CA -1.145 55.235 56.400 -0.033 0.000 0.769 32 E CB 4.748 34.426 29.700 -0.037 0.000 1.230 32 E HN 0.560 9.041 8.360 0.202 0.000 0.442 33 V N 2.066 122.026 119.914 0.078 0.000 2.715 33 V HA 0.770 5.103 4.120 0.113 -0.145 0.310 33 V C -0.674 175.459 176.094 0.064 0.000 1.054 33 V CA -2.068 60.289 62.300 0.096 0.000 0.928 33 V CB 2.354 34.243 31.823 0.110 0.000 1.007 33 V HN 0.269 8.473 8.190 0.024 0.000 0.437 34 S N 2.497 118.240 115.700 0.073 0.000 2.672 34 S HA 0.294 4.793 4.470 0.048 0.000 0.291 34 S C -0.146 174.492 174.600 0.063 0.000 1.145 34 S CA -1.948 56.289 58.200 0.062 0.000 1.013 34 S CB 2.106 65.347 63.200 0.068 0.000 1.017 34 S HN 0.540 8.903 8.310 0.088 0.000 0.487 35 V N 8.976 128.921 119.914 0.052 0.000 2.725 35 V HA 0.159 4.487 4.120 0.047 -0.180 0.247 35 V C 0.951 177.070 176.094 0.041 0.000 1.058 35 V CA 1.354 63.681 62.300 0.046 0.000 1.080 35 V CB 0.510 32.360 31.823 0.044 0.000 0.713 35 V HN 0.588 8.805 8.190 0.045 0.000 0.465 36 E N -0.504 119.722 120.200 0.042 0.000 2.038 36 E HA -0.344 4.028 4.350 0.035 0.000 0.195 36 E C 1.008 177.641 176.600 0.056 0.000 1.000 36 E CA 3.287 59.712 56.400 0.042 0.000 0.803 36 E CB -0.333 29.389 29.700 0.037 0.000 0.750 36 E HN 0.227 8.612 8.360 0.040 0.000 0.448 37 E N -4.048 116.197 120.200 0.074 0.000 2.501 37 E HA 0.025 4.445 4.350 0.116 0.000 0.201 37 E C -1.184 175.510 176.600 0.157 0.000 1.016 37 E CA -0.729 55.740 56.400 0.115 0.000 0.920 37 E CB 0.643 30.408 29.700 0.109 0.000 1.023 37 E HN -0.723 7.678 8.360 0.068 0.000 0.474 38 K N -3.606 116.846 120.400 0.086 0.000 3.257 38 K HA -0.419 3.983 4.320 0.019 -0.070 0.270 38 K C -1.516 175.135 176.600 0.085 0.000 0.984 38 K CA 0.855 57.157 56.287 0.025 0.000 0.739 38 K CB -2.464 29.970 32.500 -0.110 0.000 1.351 38 K HN 0.006 8.132 8.250 0.067 0.164 0.463 39 K N -2.738 117.742 120.400 0.134 0.000 2.508 39 K HA 0.561 5.165 4.320 0.244 -0.138 0.260 39 K C -2.513 174.174 176.600 0.145 0.000 0.949 39 K CA -1.450 54.949 56.287 0.187 0.000 0.834 39 K CB 5.187 37.803 32.500 0.192 0.000 1.365 39 K HN -0.232 8.082 8.250 0.107 0.000 0.437 40 V N 2.211 122.220 119.914 0.158 0.000 2.668 40 V HA 0.604 4.999 4.120 0.137 -0.192 0.304 40 V C -1.692 174.495 176.094 0.154 0.000 1.071 40 V CA -1.107 61.282 62.300 0.147 0.000 0.894 40 V CB 3.421 35.328 31.823 0.140 0.000 1.008 40 V HN -0.135 8.165 8.190 0.182 0.000 0.425 41 V N 7.329 127.327 119.914 0.141 0.000 2.509 41 V HA 0.657 5.109 4.120 0.156 -0.239 0.284 41 V C -0.507 175.692 176.094 0.175 0.000 1.047 41 V CA -1.566 60.819 62.300 0.141 0.000 0.952 41 V CB 0.949 32.828 31.823 0.094 0.000 0.988 41 V HN 0.854 9.017 8.190 0.136 0.108 0.469 42 V N 0.838 120.861 119.914 0.181 0.000 2.864 42 V HA 0.707 5.073 4.120 0.221 -0.113 0.314 42 V C -1.790 174.400 176.094 0.161 0.000 1.073 42 V CA -3.436 58.974 62.300 0.183 0.000 0.956 42 V CB 2.996 34.904 31.823 0.141 0.000 1.023 42 V HN 0.465 8.772 8.190 0.195 0.000 0.435 43 E N 3.812 124.090 120.200 0.130 0.000 2.207 43 E HA 0.589 5.125 4.350 0.025 -0.171 0.250 43 E C -1.460 175.192 176.600 0.086 0.000 0.890 43 E CA -1.227 55.216 56.400 0.071 0.000 0.749 43 E CB 1.918 31.645 29.700 0.044 0.000 1.193 43 E HN 0.532 8.984 8.360 0.153 0.000 0.423 44 T N 4.933 119.557 114.554 0.116 0.000 2.762 44 T HA 0.249 4.636 4.350 0.061 0.000 0.301 44 T C -1.163 173.607 174.700 0.116 0.000 1.299 44 T CA -1.707 60.450 62.100 0.094 0.000 1.005 44 T CB 2.334 71.244 68.868 0.069 0.000 1.377 44 T HN 0.391 8.735 8.240 0.173 0.000 0.504 45 E N 0.207 120.448 120.200 0.069 0.000 2.460 45 E HA 0.082 4.484 4.350 0.087 0.000 0.200 45 E C -0.539 176.085 176.600 0.040 0.000 1.011 45 E CA -0.361 56.076 56.400 0.061 0.000 0.912 45 E CB 0.665 30.385 29.700 0.033 0.000 0.953 45 E HN 0.174 8.559 8.360 0.043 0.000 0.494 46 N N 0.509 119.216 118.700 0.011 0.000 2.716 46 N HA 0.092 4.805 4.740 -0.046 0.000 0.253 46 N C -0.260 175.194 175.510 -0.094 0.000 1.170 46 N CA -0.849 52.177 53.050 -0.040 0.000 0.807 46 N CB 0.754 39.217 38.487 -0.039 0.000 1.183 46 N HN -0.447 7.942 8.380 0.016 0.000 0.524 47 L N 3.931 125.039 121.223 -0.192 0.000 2.089 47 L HA -0.378 3.782 4.340 -0.300 0.000 0.213 47 L C 0.486 177.170 176.870 -0.310 0.000 1.079 47 L CA 2.829 57.431 54.840 -0.397 0.000 0.758 47 L CB 0.170 41.646 42.059 -0.972 0.000 0.891 47 L HN 0.285 8.418 8.230 -0.163 0.000 0.433 48 D N -2.985 117.273 120.400 -0.236 0.000 2.106 48 D HA -0.390 4.145 4.640 -0.175 0.000 0.191 48 D C 2.145 178.377 176.300 -0.112 0.000 0.997 48 D CA 4.027 57.931 54.000 -0.159 0.000 0.834 48 D CB -0.609 40.127 40.800 -0.107 0.000 0.956 48 D HN 0.122 8.343 8.370 -0.219 0.018 0.448 49 S N -1.101 114.542 115.700 -0.094 0.000 2.387 49 S HA -0.345 4.089 4.470 -0.060 0.000 0.230 49 S C 2.026 176.579 174.600 -0.077 0.000 1.035 49 S CA 3.185 61.342 58.200 -0.072 0.000 1.014 49 S CB -0.142 63.021 63.200 -0.062 0.000 0.836 49 S HN -0.731 7.711 8.310 -0.094 -0.189 0.466 50 V N 1.791 121.648 119.914 -0.095 0.000 2.270 50 V HA -0.448 3.624 4.120 -0.081 0.000 0.245 50 V C 1.296 177.347 176.094 -0.071 0.000 1.043 50 V CA 4.429 66.678 62.300 -0.086 0.000 1.014 50 V CB -0.033 31.737 31.823 -0.088 0.000 0.645 50 V HN -0.600 7.376 8.190 -0.117 0.144 0.447 51 L N -1.043 120.128 121.223 -0.087 0.000 2.083 51 L HA -0.487 3.848 4.340 -0.009 0.000 0.209 51 L C 2.470 179.329 176.870 -0.018 0.000 1.083 51 L CA 3.374 58.189 54.840 -0.041 0.000 0.752 51 L CB -0.879 41.148 42.059 -0.054 0.000 0.899 51 L HN 0.038 8.188 8.230 -0.134 0.000 0.433 52 K N -0.624 119.755 120.400 -0.034 0.000 1.991 52 K HA -0.397 3.915 4.320 -0.012 0.000 0.212 52 K C 1.805 178.390 176.600 -0.025 0.000 1.049 52 K CA 3.307 59.579 56.287 -0.025 0.000 0.932 52 K CB -0.386 32.093 32.500 -0.034 0.000 0.717 52 K HN 0.261 8.464 8.250 -0.055 0.013 0.441 53 K N -0.494 119.881 120.400 -0.042 0.000 2.074 53 K HA -0.294 3.996 4.320 -0.049 0.000 0.209 53 K C 2.490 179.060 176.600 -0.049 0.000 1.048 53 K CA 2.687 58.942 56.287 -0.053 0.000 0.926 53 K CB -0.624 31.832 32.500 -0.074 0.000 0.713 53 K HN -0.566 7.654 8.250 -0.050 0.000 0.444 54 L N -2.118 119.087 121.223 -0.031 0.000 1.989 54 L HA -0.373 3.943 4.340 -0.040 0.000 0.211 54 L C 1.904 178.800 176.870 0.044 0.000 1.071 54 L CA 3.663 58.504 54.840 0.001 0.000 0.749 54 L CB -0.868 41.214 42.059 0.037 0.000 0.890 54 L HN 0.300 8.512 8.230 -0.030 0.000 0.431 55 E N -0.470 119.754 120.200 0.040 0.000 2.077 55 E HA -0.382 4.013 4.350 0.075 0.000 0.193 55 E C 2.808 179.432 176.600 0.040 0.000 0.989 55 E CA 3.404 59.834 56.400 0.050 0.000 0.800 55 E CB -0.168 29.552 29.700 0.032 0.000 0.746 55 E HN -0.414 7.960 8.360 0.023 0.000 0.452 56 E N -1.793 118.414 120.200 0.011 0.000 2.516 56 E HA -0.160 4.197 4.350 0.010 0.000 0.199 56 E C 1.212 177.806 176.600 -0.010 0.000 1.069 56 E CA 1.621 58.021 56.400 0.000 0.000 0.876 56 E CB -0.151 29.540 29.700 -0.015 0.000 0.843 56 E HN -0.033 8.327 8.360 0.001 0.000 0.530 57 I N -7.512 113.046 120.570 -0.020 0.000 3.941 57 I HA 0.254 4.397 4.170 -0.045 0.000 0.335 57 I C -0.724 175.447 176.117 0.091 0.000 1.402 57 I CA -1.079 60.186 61.300 -0.060 0.000 1.112 57 I CB 0.238 38.096 38.000 -0.237 0.000 1.043 57 I HN -0.690 7.326 8.210 -0.005 0.191 0.395 58 D N -1.633 118.863 120.400 0.160 0.000 3.099 58 D HA -0.357 4.398 4.640 0.124 -0.040 0.213 58 D C -1.523 174.963 176.300 0.311 0.000 1.121 58 D CA 1.773 55.902 54.000 0.215 0.000 0.951 58 D CB -0.688 40.235 40.800 0.204 0.000 1.102 58 D HN -0.078 8.164 8.370 0.096 0.185 0.423 59 Y N -1.762 118.534 120.300 -0.007 0.000 2.919 59 Y HA 0.373 5.067 4.550 -0.014 -0.152 0.341 59 Y C -2.147 173.748 175.900 -0.008 0.000 1.045 59 Y CA -3.889 54.205 58.100 -0.011 0.000 1.218 59 Y CB 0.108 38.560 38.460 -0.014 0.000 1.137 59 Y HN -0.357 8.074 8.280 0.310 0.035 0.577 60 P HA -0.088 4.375 4.420 0.070 0.000 0.271 60 P C -1.091 176.240 177.300 0.051 0.000 1.233 60 P CA -0.498 62.638 63.100 0.059 0.000 0.764 60 P CB 0.683 32.400 31.700 0.030 0.000 0.825 61 V N 4.304 124.264 119.914 0.076 0.000 2.715 61 V HA -0.177 4.082 4.120 0.069 -0.097 0.299 61 V C 0.613 176.753 176.094 0.076 0.000 1.054 61 V CA -0.638 61.716 62.300 0.089 0.000 1.077 61 V CB 0.920 32.825 31.823 0.137 0.000 0.972 61 V HN 0.055 8.295 8.190 0.083 0.000 0.484 62 E N 7.350 127.600 120.200 0.084 0.000 2.033 62 E HA -0.051 4.334 4.350 0.058 0.000 0.189 62 E C -0.117 176.534 176.600 0.085 0.000 0.979 62 E CA 1.898 58.357 56.400 0.098 0.000 0.802 62 E CB 1.074 30.879 29.700 0.174 0.000 0.763 62 E HN 0.665 9.074 8.360 0.082 0.000 0.449 63 S N -5.191 110.577 115.700 0.114 0.000 2.672 63 S HA 0.265 4.641 4.470 -0.157 0.000 0.271 63 S C -2.338 172.290 174.600 0.046 0.000 1.171 63 S CA -0.559 57.612 58.200 -0.048 0.000 0.817 63 S CB 2.085 65.220 63.200 -0.109 0.000 1.150 63 S HN -0.629 7.809 8.310 0.213 0.000 0.478 64 Y N -3.352 116.993 120.300 0.075 0.000 2.715 64 Y HA 0.587 5.408 4.550 0.112 -0.203 0.331 64 Y C -1.849 174.103 175.900 0.086 0.000 1.197 64 Y CA -2.323 55.831 58.100 0.090 0.000 1.079 64 Y CB 2.668 41.167 38.460 0.067 0.000 1.298 64 Y HN -0.027 7.779 8.280 -0.791 0.000 0.477 65 Q N -4.553 115.480 119.800 0.389 0.000 2.438 65 Q HA 0.097 4.630 4.340 0.322 0.000 0.272 65 Q C -2.338 173.866 176.000 0.340 0.000 0.994 65 Q CA -1.485 54.496 55.803 0.298 0.000 0.887 65 Q CB 2.727 31.531 28.738 0.109 0.000 1.432 65 Q HN -0.162 8.381 8.270 0.455 0.000 0.392 66 E N 4.709 125.094 120.200 0.308 0.000 2.398 66 E HA 0.349 4.897 4.350 0.016 -0.189 0.263 66 E C -0.234 176.375 176.600 0.015 0.000 1.046 66 E CA 0.456 56.921 56.400 0.108 0.000 0.908 66 E CB 0.697 30.439 29.700 0.071 0.000 0.963 66 E HN 0.259 8.815 8.360 0.327 0.000 0.431 67 V N 0.000 119.872 119.914 -0.071 0.000 2.409 67 V HA 0.000 4.103 4.120 -0.028 0.000 0.244 67 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 67 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 67 V HN 0.000 8.080 8.190 -0.183 0.000 0.556