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 1j3x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGKGDPNKPR GKMSSYAFFV QTSREEHKKK HPDSSVNFAE FSKKCSERWK DATA SEQUENCE TMSAKEKSKF EDMAKSDKAR YDREMKN 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 4.477 4.480 -0.006 0.000 0.000 1 M C 0.000 176.299 176.300 -0.002 0.000 0.000 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.001 0.000 0.000 2 G N 0.812 109.611 108.800 -0.003 0.000 2.460 2 G HA2 0.143 4.104 3.960 0.002 0.000 0.299 2 G HA3 0.143 4.113 3.960 0.017 0.000 0.299 2 G C -2.211 172.688 174.900 -0.002 0.000 1.592 2 G CA -0.069 45.033 45.100 0.005 0.000 1.008 2 G HN -0.408 7.876 8.290 -0.009 0.000 0.513 3 K N 0.884 121.275 120.400 -0.015 0.000 2.218 3 K HA 0.132 4.425 4.320 -0.045 0.000 0.214 3 K C 0.616 177.210 176.600 -0.011 0.000 1.033 3 K CA -0.133 56.136 56.287 -0.029 0.000 0.949 3 K CB 0.796 33.270 32.500 -0.042 0.000 0.993 3 K HN -0.259 7.982 8.250 -0.015 0.000 0.464 4 G N -0.411 108.382 108.800 -0.011 0.000 2.354 4 G HA2 -0.050 3.910 3.960 -0.001 0.000 0.266 4 G HA3 -0.050 3.905 3.960 -0.008 0.000 0.266 4 G C -0.666 174.239 174.900 0.008 0.000 1.242 4 G CA 0.235 45.334 45.100 -0.003 0.000 0.923 4 G HN -0.238 8.042 8.290 -0.017 0.000 0.476 5 D N 4.587 124.998 120.400 0.017 0.000 2.490 5 D HA 0.301 4.951 4.640 0.018 0.000 0.232 5 D C -0.873 175.438 176.300 0.018 0.000 1.053 5 D CA -2.407 51.606 54.000 0.022 0.000 0.914 5 D CB 2.993 43.816 40.800 0.037 0.000 1.431 5 D HN -0.235 8.147 8.370 0.019 0.000 0.483 6 P HA -0.021 4.405 4.420 0.010 0.000 0.217 6 P C -0.708 176.601 177.300 0.014 0.000 1.154 6 P CA 0.941 64.049 63.100 0.012 0.000 0.841 6 P CB 0.876 32.582 31.700 0.010 0.000 0.788 7 N N -3.521 115.190 118.700 0.017 0.000 2.529 7 N HA 0.046 4.796 4.740 0.016 0.000 0.231 7 N C -0.609 174.916 175.510 0.025 0.000 1.072 7 N CA -0.136 52.925 53.050 0.018 0.000 0.854 7 N CB 1.534 40.029 38.487 0.013 0.000 1.465 7 N HN -0.059 8.333 8.380 0.018 0.000 0.452 8 K N 1.654 122.073 120.400 0.030 0.000 2.286 8 K HA -0.046 4.294 4.320 0.034 0.000 0.256 8 K C -1.931 174.709 176.600 0.068 0.000 0.999 8 K CA -0.443 55.871 56.287 0.045 0.000 0.908 8 K CB 0.181 32.712 32.500 0.052 0.000 0.981 8 K HN -0.129 8.137 8.250 0.027 0.000 0.500 9 P HA 0.043 4.523 4.420 0.101 0.000 0.286 9 P C -1.186 176.211 177.300 0.162 0.000 1.293 9 P CA -0.532 62.656 63.100 0.146 0.000 0.770 9 P CB 0.608 32.438 31.700 0.217 0.000 1.206 10 R N -1.132 119.447 120.500 0.131 0.000 2.606 10 R HA 0.180 4.792 4.340 0.026 -0.257 0.249 10 R C 0.778 177.008 176.300 -0.116 0.000 1.127 10 R CA -0.899 55.218 56.100 0.028 0.000 1.133 10 R CB 1.682 31.983 30.300 0.002 0.000 1.243 10 R HN -0.007 8.346 8.270 0.138 0.000 0.558 11 G N -0.168 108.508 108.800 -0.207 0.000 2.486 11 G HA2 -0.011 3.525 3.960 -0.706 0.000 0.272 11 G HA3 -0.011 3.782 3.960 -0.277 0.000 0.272 11 G C -1.019 173.596 174.900 -0.475 0.000 1.426 11 G CA -0.183 44.656 45.100 -0.434 0.000 1.058 11 G HN 0.034 8.252 8.290 -0.120 0.000 0.531 12 K N -2.959 117.205 120.400 -0.394 0.000 2.583 12 K HA 0.129 4.342 4.320 -0.178 0.000 0.263 12 K C -0.170 176.395 176.600 -0.059 0.000 1.038 12 K CA -0.686 55.477 56.287 -0.206 0.000 1.031 12 K CB 1.705 34.101 32.500 -0.173 0.000 1.399 12 K HN -0.017 8.020 8.250 -0.355 0.000 0.531 13 M N -0.753 118.868 119.600 0.033 0.000 2.532 13 M HA 0.255 4.786 4.480 0.085 0.000 0.257 13 M C -1.262 175.110 176.300 0.120 0.000 0.941 13 M CA -0.769 54.603 55.300 0.121 0.000 1.206 13 M CB 2.317 35.088 32.600 0.286 0.000 1.472 13 M HN 0.099 8.413 8.290 0.041 0.000 0.665 14 S N -2.898 112.922 115.700 0.199 0.000 2.661 14 S HA 0.324 4.852 4.470 0.097 0.000 0.268 14 S C -0.528 174.195 174.600 0.205 0.000 1.162 14 S CA -0.883 57.409 58.200 0.153 0.000 0.817 14 S CB 0.949 64.231 63.200 0.136 0.000 1.141 14 S HN -0.106 8.398 8.310 0.324 0.000 0.477 15 S N 1.056 116.859 115.700 0.172 0.000 2.436 15 S HA -0.054 4.610 4.470 0.188 -0.081 0.228 15 S C 1.245 175.788 174.600 -0.095 0.000 1.014 15 S CA 2.043 60.346 58.200 0.171 0.000 0.950 15 S CB 0.360 63.761 63.200 0.335 0.000 0.784 15 S HN 0.437 8.854 8.310 0.180 0.000 0.504 16 Y N 3.285 123.460 120.300 -0.209 0.000 2.352 16 Y HA -0.346 3.483 4.550 -1.202 0.000 0.292 16 Y C 0.599 176.349 175.900 -0.250 0.000 1.136 16 Y CA 3.335 61.133 58.100 -0.502 0.000 1.227 16 Y CB -0.318 38.010 38.460 -0.221 0.000 0.991 16 Y HN -0.589 7.797 8.280 0.213 0.021 0.545 17 A N -1.587 121.344 122.820 0.184 0.000 1.930 17 A HA -0.157 4.248 4.320 0.142 0.000 0.215 17 A C 1.867 179.526 177.584 0.126 0.000 1.176 17 A CA 2.620 54.754 52.037 0.161 0.000 0.632 17 A CB -1.228 17.877 19.000 0.175 0.000 0.819 17 A HN -0.037 8.230 8.150 0.232 0.022 0.445 18 F N -1.477 118.502 119.950 0.049 0.000 2.293 18 F HA -0.298 4.310 4.527 0.136 0.000 0.300 18 F C 1.757 177.638 175.800 0.135 0.000 1.086 18 F CA 3.087 61.183 58.000 0.160 0.000 1.375 18 F CB -0.227 38.962 39.000 0.314 0.000 1.045 18 F HN -0.726 7.933 8.300 0.598 0.000 0.516 19 F N 1.460 121.259 119.950 -0.253 0.000 2.075 19 F HA -0.430 3.578 4.527 -0.865 0.000 0.297 19 F C 1.240 176.892 175.800 -0.247 0.000 1.113 19 F CA 4.389 61.986 58.000 -0.672 0.000 1.218 19 F CB -0.068 38.130 39.000 -1.337 0.000 0.984 19 F HN -0.361 7.873 8.300 -0.069 0.025 0.472 20 V N -1.346 118.518 119.914 -0.083 0.000 2.626 20 V HA -0.420 3.730 4.120 0.050 0.000 0.252 20 V C 1.932 178.072 176.094 0.076 0.000 1.067 20 V CA 3.704 66.033 62.300 0.048 0.000 1.081 20 V CB -0.491 31.420 31.823 0.146 0.000 0.686 20 V HN -0.643 7.524 8.190 -0.039 0.000 0.468 21 Q N -0.594 119.215 119.800 0.014 0.000 2.123 21 Q HA -0.217 4.119 4.340 -0.007 0.000 0.199 21 Q C 2.487 178.484 176.000 -0.005 0.000 0.966 21 Q CA 3.462 59.248 55.803 -0.028 0.000 0.845 21 Q CB -0.124 28.512 28.738 -0.170 0.000 0.907 21 Q HN -0.404 7.760 8.270 0.002 0.108 0.439 22 T N 1.452 116.035 114.554 0.047 0.000 3.009 22 T HA 0.026 4.578 4.350 0.068 -0.160 0.258 22 T C 1.943 176.667 174.700 0.039 0.000 1.063 22 T CA 3.712 65.866 62.100 0.090 0.000 1.139 22 T CB -0.112 68.925 68.868 0.282 0.000 0.890 22 T HN 0.174 8.266 8.240 0.064 0.187 0.471 23 S N 1.848 117.535 115.700 -0.023 0.000 2.414 23 S HA -0.217 4.280 4.470 0.045 0.000 0.227 23 S C 0.643 175.345 174.600 0.170 0.000 1.022 23 S CA 3.219 61.465 58.200 0.077 0.000 0.958 23 S CB 0.006 63.172 63.200 -0.057 0.000 0.797 23 S HN 0.217 8.367 8.310 -0.096 0.103 0.493 24 R N 0.020 120.545 120.500 0.040 0.000 2.090 24 R HA -0.192 3.694 4.340 -0.756 0.000 0.228 24 R C 2.147 178.369 176.300 -0.130 0.000 1.110 24 R CA 1.971 57.899 56.100 -0.287 0.000 0.973 24 R CB 0.041 30.206 30.300 -0.226 0.000 0.869 24 R HN -0.425 7.878 8.270 0.089 0.020 0.440 25 E N -1.573 118.600 120.200 -0.045 0.000 2.204 25 E HA -0.233 4.096 4.350 -0.035 0.000 0.194 25 E C 0.821 177.425 176.600 0.007 0.000 0.989 25 E CA 2.451 58.839 56.400 -0.020 0.000 0.824 25 E CB -0.034 29.662 29.700 -0.006 0.000 0.756 25 E HN -0.691 7.655 8.360 -0.023 0.000 0.477 26 E N -3.736 116.485 120.200 0.035 0.000 2.394 26 E HA -0.010 4.354 4.350 0.023 0.000 0.191 26 E C -0.243 176.409 176.600 0.087 0.000 1.044 26 E CA -0.647 55.783 56.400 0.050 0.000 0.939 26 E CB -0.089 29.650 29.700 0.065 0.000 1.089 26 E HN -0.699 7.558 8.360 0.040 0.126 0.456 27 H N -0.142 118.912 119.070 -0.027 0.000 2.481 27 H HA 0.094 4.808 4.556 0.264 0.000 0.291 27 H C 1.634 177.011 175.328 0.081 0.000 1.009 27 H CA 2.245 58.339 56.048 0.076 0.000 1.282 27 H CB 1.587 31.230 29.762 -0.199 0.000 1.457 27 H HN -0.505 7.657 8.280 0.096 0.176 0.525 28 K N 0.758 121.210 120.400 0.086 0.000 2.211 28 K HA -0.245 4.107 4.320 0.054 0.000 0.204 28 K C 2.452 179.009 176.600 -0.071 0.000 1.047 28 K CA 3.001 59.297 56.287 0.015 0.000 0.935 28 K CB -0.341 32.159 32.500 -0.000 0.000 0.728 28 K HN -0.186 8.117 8.250 0.088 0.000 0.452 29 K N -1.741 118.605 120.400 -0.090 0.000 2.211 29 K HA -0.219 4.048 4.320 -0.088 0.000 0.204 29 K C 0.824 177.297 176.600 -0.212 0.000 1.047 29 K CA 2.272 58.487 56.287 -0.119 0.000 0.935 29 K CB 0.145 32.590 32.500 -0.091 0.000 0.728 29 K HN 0.148 8.329 8.250 -0.055 0.036 0.452 30 K N -6.096 114.066 120.400 -0.398 0.000 2.644 30 K HA 0.212 4.306 4.320 -0.378 0.000 0.198 30 K C -1.515 174.482 176.600 -1.004 0.000 1.113 30 K CA -0.438 55.476 56.287 -0.623 0.000 1.073 30 K CB 1.098 33.190 32.500 -0.681 0.000 0.811 30 K HN -0.471 7.391 8.250 -0.409 0.143 0.508 31 H N -0.392 118.555 119.070 -0.205 0.000 2.600 31 H HA 0.464 4.935 4.556 -0.141 0.000 0.224 31 H C -1.373 173.913 175.328 -0.069 0.000 1.413 31 H CA -1.537 54.405 56.048 -0.176 0.000 1.401 31 H CB 0.359 29.889 29.762 -0.385 0.000 1.772 31 H HN -0.699 7.293 8.280 -0.274 0.123 0.528 32 P HA 0.005 4.427 4.420 0.003 0.000 0.217 32 P C 0.213 177.525 177.300 0.019 0.000 1.154 32 P CA 1.256 64.359 63.100 0.004 0.000 0.841 32 P CB 0.359 32.047 31.700 -0.020 0.000 0.788 33 D N -0.016 120.400 120.400 0.026 0.000 2.772 33 D HA 0.196 4.844 4.640 0.012 0.000 0.273 33 D C -1.498 174.824 176.300 0.036 0.000 1.233 33 D CA -0.216 53.797 54.000 0.022 0.000 0.984 33 D CB -0.635 40.173 40.800 0.013 0.000 1.000 33 D HN 0.108 8.494 8.370 0.027 0.000 0.514 34 S N -0.127 115.600 115.700 0.045 0.000 2.572 34 S HA 0.227 4.712 4.470 0.026 0.000 0.274 34 S C -0.860 173.739 174.600 -0.002 0.000 1.150 34 S CA -0.413 57.812 58.200 0.041 0.000 0.944 34 S CB 2.444 65.702 63.200 0.096 0.000 1.071 34 S HN -0.342 7.946 8.310 0.043 0.047 0.479 35 S N 4.543 120.223 115.700 -0.033 0.000 2.411 35 S HA 0.134 4.549 4.470 -0.092 0.000 0.304 35 S C -0.035 174.484 174.600 -0.135 0.000 1.098 35 S CA -0.161 57.991 58.200 -0.080 0.000 1.068 35 S CB 0.092 63.258 63.200 -0.056 0.000 1.032 35 S HN 0.366 8.664 8.310 -0.020 0.000 0.511 36 V N 6.692 126.461 119.914 -0.242 0.000 2.180 36 V HA 0.151 4.115 4.120 -0.261 0.000 0.265 36 V C -1.067 174.791 176.094 -0.393 0.000 1.214 36 V CA -1.184 60.890 62.300 -0.377 0.000 1.130 36 V CB 0.311 31.654 31.823 -0.799 0.000 1.266 36 V HN 0.187 8.233 8.190 -0.240 0.000 0.473 37 N N 5.031 123.571 118.700 -0.267 0.000 2.204 37 N HA -0.223 4.213 4.740 -0.505 0.000 0.232 37 N C 1.046 176.360 175.510 -0.327 0.000 1.340 37 N CA 0.896 53.749 53.050 -0.328 0.000 0.883 37 N CB 1.193 39.618 38.487 -0.103 0.000 1.109 37 N HN -0.539 7.736 8.380 -0.175 0.000 0.470 38 F N -1.816 118.142 119.950 0.014 0.000 2.128 38 F HA -0.261 4.319 4.527 0.089 0.000 0.295 38 F C 1.555 177.401 175.800 0.078 0.000 1.100 38 F CA 3.709 61.744 58.000 0.057 0.000 1.260 38 F CB -0.525 38.494 39.000 0.032 0.000 1.009 38 F HN 0.134 8.378 8.300 -0.093 0.000 0.476 39 A N -0.742 122.219 122.820 0.234 0.000 1.897 39 A HA 0.007 4.411 4.320 0.141 0.000 0.215 39 A C 2.195 179.838 177.584 0.099 0.000 1.181 39 A CA 2.915 55.037 52.037 0.141 0.000 0.620 39 A CB -1.041 18.023 19.000 0.107 0.000 0.821 39 A HN 0.244 8.544 8.150 0.251 0.000 0.443 40 E N -2.475 117.772 120.200 0.077 0.000 2.333 40 E HA -0.224 4.154 4.350 0.047 0.000 0.198 40 E C 0.349 177.018 176.600 0.115 0.000 1.007 40 E CA 2.311 58.746 56.400 0.058 0.000 0.845 40 E CB -0.313 29.393 29.700 0.012 0.000 0.766 40 E HN 0.392 8.791 8.360 0.065 0.000 0.507 41 F N -0.653 119.251 119.950 -0.077 0.000 2.537 41 F HA 0.227 4.693 4.527 -0.103 0.000 0.277 41 F C 0.865 176.662 175.800 -0.006 0.000 1.013 41 F CA 0.614 58.558 58.000 -0.094 0.000 1.332 41 F CB 1.825 40.707 39.000 -0.198 0.000 1.108 41 F HN -0.872 7.374 8.300 0.196 0.171 0.679 42 S N 0.907 116.646 115.700 0.065 0.000 2.440 42 S HA -0.431 4.021 4.470 -0.029 0.000 0.238 42 S C 1.945 176.546 174.600 0.001 0.000 1.010 42 S CA 3.853 62.072 58.200 0.032 0.000 0.972 42 S CB -0.423 62.877 63.200 0.166 0.000 0.774 42 S HN 0.954 9.265 8.310 0.213 0.126 0.501 43 K N 0.272 120.673 120.400 0.001 0.000 2.155 43 K HA -0.183 4.159 4.320 0.036 0.000 0.203 43 K C 1.946 178.527 176.600 -0.032 0.000 1.052 43 K CA 1.893 58.185 56.287 0.008 0.000 0.948 43 K CB -0.335 32.177 32.500 0.021 0.000 0.728 43 K HN -0.585 7.636 8.250 0.020 0.042 0.448 44 K N -0.105 120.231 120.400 -0.108 0.000 2.098 44 K HA -0.123 4.165 4.320 -0.052 0.000 0.203 44 K C 2.141 178.658 176.600 -0.138 0.000 1.051 44 K CA 2.331 58.545 56.287 -0.122 0.000 0.957 44 K CB -0.124 32.278 32.500 -0.163 0.000 0.738 44 K HN -0.305 7.750 8.250 -0.146 0.107 0.447 45 C N -2.006 117.131 119.300 -0.271 0.000 2.419 45 C HA -0.270 4.230 4.460 0.068 0.000 0.281 45 C C 1.487 176.539 174.990 0.102 0.000 1.336 45 C CA 3.060 62.063 59.018 -0.025 0.000 1.770 45 C CB -1.512 26.118 27.740 -0.184 0.000 1.929 45 C HN 0.236 8.193 8.230 -0.456 0.000 0.509 46 S N 0.182 115.891 115.700 0.014 0.000 2.402 46 S HA -0.286 4.196 4.470 0.021 0.000 0.229 46 S C 1.745 176.372 174.600 0.044 0.000 1.021 46 S CA 3.281 61.514 58.200 0.055 0.000 0.974 46 S CB -0.528 62.747 63.200 0.125 0.000 0.800 46 S HN -0.258 8.017 8.310 -0.017 0.025 0.484 47 E N 1.914 122.131 120.200 0.028 0.000 2.150 47 E HA -0.270 4.088 4.350 0.013 0.000 0.193 47 E C 2.435 179.044 176.600 0.014 0.000 0.985 47 E CA 2.689 59.099 56.400 0.017 0.000 0.814 47 E CB -0.347 29.361 29.700 0.013 0.000 0.752 47 E HN -0.560 7.687 8.360 0.017 0.123 0.466 48 R N -0.405 120.125 120.500 0.051 0.000 2.090 48 R HA 0.062 4.429 4.340 0.045 0.000 0.219 48 R C 1.869 178.158 176.300 -0.017 0.000 1.100 48 R CA 1.555 57.702 56.100 0.078 0.000 0.991 48 R CB 0.498 30.930 30.300 0.220 0.000 0.893 48 R HN -0.859 7.340 8.270 0.074 0.116 0.443 49 W N -0.373 120.666 121.300 -0.436 0.000 2.363 49 W HA -0.317 3.767 4.660 -0.960 0.000 0.296 49 W C 0.221 176.490 176.519 -0.417 0.000 1.212 49 W CA 2.596 59.438 57.345 -0.837 0.000 1.260 49 W CB 0.225 28.840 29.460 -1.408 0.000 1.131 49 W HN 0.457 8.520 8.180 -0.012 0.109 0.530 50 K N -5.821 114.438 120.400 -0.235 0.000 2.217 50 K HA -0.170 3.979 4.320 -0.286 0.000 0.202 50 K C 1.749 178.218 176.600 -0.218 0.000 1.051 50 K CA 1.902 58.059 56.287 -0.216 0.000 0.952 50 K CB 0.123 32.589 32.500 -0.057 0.000 0.736 50 K HN -0.391 7.795 8.250 -0.085 0.013 0.453 51 T N -7.713 106.739 114.554 -0.170 0.000 3.051 51 T HA -0.046 4.235 4.350 -0.115 0.000 0.255 51 T C 0.736 175.343 174.700 -0.155 0.000 1.085 51 T CA 0.368 62.393 62.100 -0.126 0.000 1.109 51 T CB 0.645 69.476 68.868 -0.062 0.000 0.921 51 T HN -0.920 7.103 8.240 -0.142 0.132 0.488 52 M N 2.604 122.071 119.600 -0.221 0.000 2.245 52 M HA -0.104 4.320 4.480 -0.093 0.000 0.312 52 M C -0.355 175.802 176.300 -0.239 0.000 1.070 52 M CA 1.476 56.653 55.300 -0.205 0.000 1.162 52 M CB 0.458 32.878 32.600 -0.299 0.000 1.448 52 M HN -0.035 7.902 8.290 -0.265 0.194 0.446 53 S N 1.366 116.977 115.700 -0.148 0.000 2.745 53 S HA 0.217 4.594 4.470 -0.154 0.000 0.292 53 S C 0.623 175.147 174.600 -0.127 0.000 1.127 53 S CA -1.498 56.624 58.200 -0.130 0.000 1.007 53 S CB 2.683 65.843 63.200 -0.067 0.000 1.165 53 S HN 0.227 8.484 8.310 -0.088 0.000 0.544 54 A N -0.299 122.466 122.820 -0.093 0.000 2.067 54 A HA -0.066 4.203 4.320 -0.084 0.000 0.219 54 A C 2.278 179.854 177.584 -0.014 0.000 1.158 54 A CA 2.450 54.450 52.037 -0.061 0.000 0.661 54 A CB -0.211 18.761 19.000 -0.047 0.000 0.801 54 A HN 0.580 8.681 8.150 -0.083 0.000 0.452 55 K N -3.340 117.056 120.400 -0.007 0.000 2.148 55 K HA -0.261 4.069 4.320 0.017 0.000 0.204 55 K C 1.409 178.040 176.600 0.052 0.000 1.050 55 K CA 2.767 59.066 56.287 0.018 0.000 0.942 55 K CB -0.180 32.328 32.500 0.013 0.000 0.724 55 K HN -0.135 8.066 8.250 -0.022 0.036 0.446 56 E N -2.065 118.175 120.200 0.067 0.000 2.206 56 E HA -0.075 4.372 4.350 0.163 0.000 0.195 56 E C 1.775 178.540 176.600 0.275 0.000 0.935 56 E CA 1.883 58.380 56.400 0.162 0.000 0.875 56 E CB 0.751 30.546 29.700 0.158 0.000 0.841 56 E HN -0.472 7.883 8.360 0.026 0.021 0.477 57 K N 0.525 121.010 120.400 0.141 0.000 2.280 57 K HA -0.279 4.342 4.320 0.502 0.000 0.202 57 K C 2.043 178.823 176.600 0.301 0.000 1.047 57 K CA 2.966 59.366 56.287 0.187 0.000 0.942 57 K CB -0.119 32.196 32.500 -0.309 0.000 0.739 57 K HN 0.305 8.557 8.250 0.004 0.000 0.457 58 S N -0.701 115.094 115.700 0.159 0.000 2.399 58 S HA -0.328 4.203 4.470 0.101 0.000 0.231 58 S C 1.629 176.292 174.600 0.105 0.000 1.022 58 S CA 2.870 61.137 58.200 0.111 0.000 0.983 58 S CB -0.375 62.858 63.200 0.055 0.000 0.803 58 S HN -0.243 8.093 8.310 0.107 0.038 0.480 59 K N 1.375 121.836 120.400 0.103 0.000 2.211 59 K HA -0.240 4.027 4.320 -0.089 0.000 0.203 59 K C 2.130 178.601 176.600 -0.215 0.000 1.050 59 K CA 2.644 58.874 56.287 -0.095 0.000 0.945 59 K CB -0.095 32.293 32.500 -0.188 0.000 0.732 59 K HN -0.581 7.644 8.250 0.172 0.128 0.451 60 F N -2.196 117.862 119.950 0.181 0.000 2.530 60 F HA -0.053 4.509 4.527 0.059 0.000 0.292 60 F C 1.719 177.551 175.800 0.053 0.000 1.109 60 F CA 2.816 60.902 58.000 0.145 0.000 1.450 60 F CB 0.548 39.745 39.000 0.328 0.000 1.114 60 F HN -0.558 7.917 8.300 0.520 0.138 0.560 61 E N -0.035 120.335 120.200 0.282 0.000 2.208 61 E HA -0.327 4.123 4.350 0.166 0.000 0.193 61 E C 2.140 178.761 176.600 0.034 0.000 0.988 61 E CA 3.174 59.666 56.400 0.155 0.000 0.828 61 E CB -0.267 29.526 29.700 0.155 0.000 0.763 61 E HN -0.122 8.358 8.360 0.342 0.086 0.478 62 D N -0.809 119.593 120.400 0.003 0.000 2.234 62 D HA -0.110 4.517 4.640 -0.022 0.000 0.205 62 D C 1.810 178.048 176.300 -0.103 0.000 0.962 62 D CA 2.818 56.794 54.000 -0.040 0.000 0.855 62 D CB 0.289 41.068 40.800 -0.035 0.000 0.951 62 D HN -0.418 7.945 8.370 0.026 0.023 0.500 63 M N -1.458 118.029 119.600 -0.189 0.000 2.388 63 M HA -0.059 4.289 4.480 -0.221 0.000 0.265 63 M C 1.821 177.825 176.300 -0.493 0.000 1.088 63 M CA 1.597 56.690 55.300 -0.344 0.000 1.134 63 M CB -0.281 32.030 32.600 -0.482 0.000 1.384 63 M HN -0.666 7.410 8.290 -0.164 0.115 0.447 64 A N -0.413 122.156 122.820 -0.417 0.000 1.898 64 A HA -0.240 3.821 4.320 -0.431 0.000 0.214 64 A C 1.320 178.838 177.584 -0.110 0.000 1.183 64 A CA 3.158 55.017 52.037 -0.297 0.000 0.622 64 A CB -0.705 18.220 19.000 -0.126 0.000 0.824 64 A HN -0.315 7.663 8.150 -0.287 0.000 0.444 65 K N -2.411 117.949 120.400 -0.067 0.000 2.211 65 K HA -0.332 3.989 4.320 0.002 0.000 0.203 65 K C 1.784 178.375 176.600 -0.015 0.000 1.050 65 K CA 3.137 59.413 56.287 -0.018 0.000 0.945 65 K CB -0.238 32.259 32.500 -0.006 0.000 0.732 65 K HN -0.420 7.786 8.250 -0.074 0.000 0.451 66 S N -1.714 113.961 115.700 -0.041 0.000 2.382 66 S HA -0.271 4.197 4.470 -0.004 0.000 0.228 66 S C 1.735 176.343 174.600 0.013 0.000 1.027 66 S CA 3.578 61.768 58.200 -0.017 0.000 0.991 66 S CB -0.199 62.979 63.200 -0.037 0.000 0.823 66 S HN -0.458 7.781 8.310 -0.079 0.024 0.469 67 D N -0.521 119.887 120.400 0.014 0.000 2.301 67 D HA -0.055 4.631 4.640 0.077 0.000 0.206 67 D C 1.522 177.869 176.300 0.079 0.000 0.979 67 D CA 1.834 55.873 54.000 0.065 0.000 0.874 67 D CB 0.352 41.210 40.800 0.098 0.000 0.968 67 D HN -0.726 7.617 8.370 -0.030 0.009 0.510 68 K N -0.251 120.180 120.400 0.053 0.000 2.147 68 K HA -0.260 4.095 4.320 0.059 0.000 0.205 68 K C 1.922 178.582 176.600 0.101 0.000 1.049 68 K CA 2.810 59.135 56.287 0.064 0.000 0.936 68 K CB 0.166 32.688 32.500 0.037 0.000 0.722 68 K HN -0.170 8.016 8.250 0.023 0.078 0.446 69 A N -2.942 119.924 122.820 0.076 0.000 2.016 69 A HA -0.035 4.332 4.320 0.078 0.000 0.217 69 A C 1.786 179.421 177.584 0.085 0.000 1.162 69 A CA 2.288 54.369 52.037 0.073 0.000 0.662 69 A CB -0.452 18.575 19.000 0.044 0.000 0.812 69 A HN -0.292 7.875 8.150 0.054 0.016 0.450 70 R N -1.011 119.544 120.500 0.093 0.000 2.152 70 R HA -0.305 4.069 4.340 0.055 0.000 0.232 70 R C 2.020 178.388 176.300 0.114 0.000 1.117 70 R CA 2.164 58.316 56.100 0.087 0.000 0.981 70 R CB -0.342 30.013 30.300 0.091 0.000 0.870 70 R HN -0.401 7.823 8.270 0.088 0.099 0.451 71 Y N -1.766 118.547 120.300 0.022 0.000 2.373 71 Y HA -0.198 4.364 4.550 0.021 0.000 0.293 71 Y C 1.029 176.939 175.900 0.016 0.000 1.129 71 Y CA 2.392 60.504 58.100 0.021 0.000 1.226 71 Y CB 0.211 38.685 38.460 0.024 0.000 1.000 71 Y HN -0.610 7.804 8.280 0.268 0.027 0.549 72 D N -1.227 119.205 120.400 0.053 0.000 2.178 72 D HA -0.203 4.414 4.640 -0.039 0.000 0.202 72 D C 0.697 176.954 176.300 -0.072 0.000 0.974 72 D CA 2.364 56.354 54.000 -0.018 0.000 0.841 72 D CB 0.231 41.055 40.800 0.040 0.000 0.953 72 D HN -0.583 7.735 8.370 0.136 0.134 0.478 73 R N -2.450 118.018 120.500 -0.052 0.000 3.179 73 R HA 0.126 4.435 4.340 -0.051 0.000 0.317 73 R C -0.510 175.744 176.300 -0.078 0.000 1.331 73 R CA 0.195 56.264 56.100 -0.051 0.000 1.184 73 R CB -0.900 29.389 30.300 -0.018 0.000 1.408 73 R HN -0.674 7.465 8.270 -0.020 0.119 0.598 74 E N -0.338 119.772 120.200 -0.151 0.000 2.905 74 E HA 0.002 4.296 4.350 -0.094 0.000 0.197 74 E C 0.396 176.893 176.600 -0.172 0.000 1.016 74 E CA 0.818 57.122 56.400 -0.159 0.000 1.307 74 E CB 1.442 31.004 29.700 -0.229 0.000 1.255 74 E HN -0.277 7.875 8.360 -0.206 0.085 0.527 75 M N -2.079 117.367 119.600 -0.257 0.000 2.615 75 M HA 0.028 4.432 4.480 -0.127 0.000 0.262 75 M C 0.394 176.619 176.300 -0.125 0.000 1.198 75 M CA 0.316 55.508 55.300 -0.181 0.000 1.165 75 M CB 1.307 33.766 32.600 -0.235 0.000 1.310 75 M HN -0.191 7.866 8.290 -0.388 0.000 0.494 76 K N -1.037 119.282 120.400 -0.135 0.000 2.087 76 K HA 0.102 4.386 4.320 -0.060 0.000 0.255 76 K C -0.232 176.332 176.600 -0.059 0.000 0.988 76 K CA -0.488 55.753 56.287 -0.077 0.000 0.915 76 K CB 0.853 33.312 32.500 -0.068 0.000 1.043 76 K HN -0.154 7.981 8.250 -0.191 0.000 0.457 77 N N 0.000 118.677 118.700 -0.038 0.000 0.000 77 N HA 0.000 4.727 4.740 -0.021 0.000 0.000 77 N CA 0.000 53.033 53.050 -0.028 0.000 0.000 77 N CB 0.000 38.472 38.487 -0.025 0.000 0.000 77 N HN 0.000 8.360 8.380 -0.033 0.000 0.000