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 2jnj_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSHMVNVLKG VLIECDPAMK QFLLYLDESN ALGKKFIIQD IDDTHVFVIA DATA SEQUENCE ELVNVLQERV GELMDQNAFS LTQK 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 1 G C 0.000 174.915 174.900 0.025 0.000 0.000 1 G CA 0.000 45.102 45.100 0.004 0.000 0.000 2 S N -0.638 115.081 115.700 0.032 0.000 2.370 2 S HA 0.128 4.652 4.470 0.090 0.000 0.214 2 S C 0.444 175.165 174.600 0.201 0.000 1.033 2 S CA 1.141 59.403 58.200 0.104 0.000 0.941 2 S CB 0.493 63.761 63.200 0.114 0.000 0.886 2 S HN 0.782 9.091 8.310 -0.002 0.000 0.521 3 H N -1.755 117.306 119.070 -0.015 0.000 2.950 3 H HA 0.151 4.697 4.556 -0.016 0.000 0.307 3 H C -1.937 173.379 175.328 -0.021 0.000 1.403 3 H CA -0.830 55.208 56.048 -0.017 0.000 1.145 3 H CB 0.892 30.644 29.762 -0.017 0.000 1.844 3 H HN -0.549 7.698 8.280 -0.055 0.000 0.515 4 M N 1.727 121.338 119.600 0.019 0.000 2.156 4 M HA 0.042 4.471 4.480 -0.084 0.000 0.345 4 M C -0.829 175.412 176.300 -0.098 0.000 1.398 4 M CA 0.159 55.427 55.300 -0.054 0.000 1.148 4 M CB -0.141 32.451 32.600 -0.013 0.000 1.663 4 M HN 0.027 8.390 8.290 0.121 0.000 0.464 5 V N 5.888 125.702 119.914 -0.167 0.000 2.398 5 V HA 0.124 4.182 4.120 -0.103 0.000 0.282 5 V C -1.416 174.603 176.094 -0.124 0.000 1.014 5 V CA 0.012 62.221 62.300 -0.153 0.000 0.838 5 V CB 0.781 32.471 31.823 -0.221 0.000 1.018 5 V HN 0.344 8.430 8.190 -0.173 0.000 0.432 6 N N 7.834 126.467 118.700 -0.112 0.000 2.569 6 N HA 0.216 4.887 4.740 -0.114 0.000 0.254 6 N C -1.771 173.643 175.510 -0.159 0.000 1.004 6 N CA -0.171 52.803 53.050 -0.126 0.000 0.904 6 N CB 0.856 39.270 38.487 -0.121 0.000 1.165 6 N HN 0.220 8.538 8.380 -0.103 0.000 0.513 7 V N 3.744 123.571 119.914 -0.145 0.000 2.448 7 V HA 0.323 4.318 4.120 -0.208 0.000 0.295 7 V C -1.417 174.582 176.094 -0.157 0.000 1.025 7 V CA -0.544 61.660 62.300 -0.158 0.000 0.859 7 V CB 0.855 32.615 31.823 -0.104 0.000 0.988 7 V HN 0.209 8.328 8.190 -0.119 0.000 0.431 8 L N 3.696 124.788 121.223 -0.220 0.000 2.892 8 L HA 0.469 4.776 4.340 -0.055 0.000 0.269 8 L C -1.716 175.122 176.870 -0.052 0.000 1.058 8 L CA -1.163 53.599 54.840 -0.131 0.000 0.923 8 L CB 1.893 43.894 42.059 -0.097 0.000 1.518 8 L HN -0.071 7.981 8.230 -0.296 0.000 0.402 9 K N 1.598 122.091 120.400 0.155 0.000 2.270 9 K HA 0.435 4.900 4.320 0.241 0.000 0.255 9 K C -1.029 175.834 176.600 0.439 0.000 0.936 9 K CA -0.984 55.457 56.287 0.256 0.000 0.809 9 K CB 1.748 34.323 32.500 0.125 0.000 1.131 9 K HN 0.119 8.461 8.250 0.154 0.000 0.427 10 G N -0.309 108.730 108.800 0.399 0.000 2.564 10 G HA2 0.136 4.097 3.960 0.001 0.000 0.139 10 G HA3 0.136 3.951 3.960 -0.241 0.000 0.139 10 G C -2.082 172.743 174.900 -0.126 0.000 1.147 10 G CA 0.139 45.247 45.100 0.012 0.000 1.031 10 G HN -0.152 8.364 8.290 0.377 0.000 0.482 11 V N 3.323 122.944 119.914 -0.487 0.000 2.448 11 V HA 0.347 4.414 4.120 -0.088 0.000 0.295 11 V C -1.757 174.137 176.094 -0.333 0.000 1.025 11 V CA -1.386 60.750 62.300 -0.274 0.000 0.859 11 V CB 2.576 34.289 31.823 -0.183 0.000 0.988 11 V HN 0.625 8.202 8.190 -0.845 0.106 0.431 12 L N 8.451 129.678 121.223 0.007 0.000 2.282 12 L HA 0.564 5.180 4.340 0.263 -0.118 0.288 12 L C -1.257 175.687 176.870 0.123 0.000 1.033 12 L CA -0.763 54.182 54.840 0.176 0.000 0.807 12 L CB 1.160 43.370 42.059 0.251 0.000 1.209 12 L HN 0.314 8.573 8.230 0.047 0.000 0.423 13 I N 7.070 127.723 120.570 0.138 0.000 2.569 13 I HA 0.461 4.679 4.170 0.081 0.000 0.290 13 I C -2.962 173.187 176.117 0.054 0.000 1.088 13 I CA -1.077 60.272 61.300 0.081 0.000 1.047 13 I CB 3.598 41.608 38.000 0.017 0.000 1.237 13 I HN 0.934 9.245 8.210 0.167 0.000 0.421 14 E N 5.780 125.952 120.200 -0.047 0.000 2.383 14 E HA 0.787 5.140 4.350 -0.255 -0.156 0.275 14 E C -2.024 174.489 176.600 -0.145 0.000 0.918 14 E CA -1.316 54.931 56.400 -0.257 0.000 0.764 14 E CB 3.664 32.921 29.700 -0.739 0.000 1.252 14 E HN 0.098 8.458 8.360 -0.001 0.000 0.449 15 C N 0.554 119.767 119.300 -0.146 0.000 3.330 15 C HA 0.307 4.732 4.460 -0.059 0.000 0.411 15 C C -1.264 173.680 174.990 -0.077 0.000 1.640 15 C CA -0.066 58.906 59.018 -0.077 0.000 2.082 15 C CB 3.005 30.726 27.740 -0.032 0.000 2.488 15 C HN 0.745 8.861 8.230 -0.190 0.000 0.520 16 D N -1.559 118.791 120.400 -0.082 0.000 2.609 16 D HA 0.291 4.893 4.640 -0.063 0.000 0.239 16 D C -2.650 173.599 176.300 -0.086 0.000 1.229 16 D CA -1.869 52.093 54.000 -0.063 0.000 0.808 16 D CB 0.166 40.955 40.800 -0.018 0.000 1.448 16 D HN -0.748 7.562 8.370 -0.100 0.000 0.433 17 P HA -0.016 4.353 4.420 -0.085 0.000 0.229 17 P C -0.290 176.973 177.300 -0.062 0.000 1.160 17 P CA 1.115 64.176 63.100 -0.065 0.000 0.777 17 P CB 0.370 32.048 31.700 -0.035 0.000 0.814 18 A N -1.905 120.894 122.820 -0.035 0.000 1.969 18 A HA -0.162 4.166 4.320 0.012 0.000 0.218 18 A C 1.481 179.033 177.584 -0.052 0.000 1.169 18 A CA 2.497 54.536 52.037 0.004 0.000 0.635 18 A CB -0.737 18.297 19.000 0.057 0.000 0.810 18 A HN -0.480 7.691 8.150 -0.024 -0.036 0.445 19 M N -1.019 118.473 119.600 -0.181 0.000 2.117 19 M HA -0.395 3.377 4.480 -1.180 0.000 0.262 19 M C 1.288 177.068 176.300 -0.867 0.000 1.065 19 M CA 3.701 58.582 55.300 -0.699 0.000 1.114 19 M CB -0.141 32.233 32.600 -0.377 0.000 1.361 19 M HN -0.326 8.002 8.290 -0.097 -0.096 0.408 20 K N -1.118 119.054 120.400 -0.381 0.000 2.063 20 K HA -0.393 3.787 4.320 -0.234 0.000 0.208 20 K C 2.184 178.682 176.600 -0.170 0.000 1.048 20 K CA 2.761 58.908 56.287 -0.233 0.000 0.928 20 K CB -1.016 31.418 32.500 -0.111 0.000 0.713 20 K HN -0.470 7.510 8.250 -0.262 0.112 0.442 21 Q N -2.181 117.548 119.800 -0.117 0.000 2.167 21 Q HA -0.250 4.107 4.340 0.029 0.000 0.202 21 Q C 2.811 178.874 176.000 0.104 0.000 0.970 21 Q CA 2.749 58.559 55.803 0.011 0.000 0.855 21 Q CB 0.037 28.800 28.738 0.042 0.000 0.911 21 Q HN -0.631 7.442 8.270 -0.136 0.115 0.438 22 F N -0.013 119.976 119.950 0.064 0.000 2.206 22 F HA -0.147 4.439 4.527 0.099 0.000 0.298 22 F C 1.136 177.025 175.800 0.147 0.000 1.090 22 F CA 2.095 60.133 58.000 0.063 0.000 1.323 22 F CB -0.672 38.304 39.000 -0.041 0.000 1.028 22 F HN -0.432 7.698 8.300 -0.145 0.083 0.492 23 L N -0.147 121.079 121.223 0.005 0.000 2.083 23 L HA -0.323 4.258 4.340 0.402 0.000 0.209 23 L C 2.494 179.574 176.870 0.350 0.000 1.083 23 L CA 2.779 57.775 54.840 0.261 0.000 0.752 23 L CB -1.839 40.333 42.059 0.188 0.000 0.899 23 L HN -0.102 7.853 8.230 -0.460 0.000 0.433 24 L N -1.819 119.517 121.223 0.189 0.000 2.027 24 L HA -0.463 3.922 4.340 0.076 0.000 0.206 24 L C 2.136 179.121 176.870 0.191 0.000 1.074 24 L CA 3.489 58.411 54.840 0.137 0.000 0.745 24 L CB -0.739 41.373 42.059 0.088 0.000 0.898 24 L HN -0.266 8.021 8.230 0.113 0.011 0.433 25 Y N -0.339 120.038 120.300 0.128 0.000 2.165 25 Y HA -0.424 4.177 4.550 0.085 0.000 0.286 25 Y C 1.926 177.913 175.900 0.144 0.000 1.155 25 Y CA 3.863 62.035 58.100 0.121 0.000 1.164 25 Y CB 0.077 38.617 38.460 0.133 0.000 0.978 25 Y HN -0.469 7.958 8.280 0.363 0.070 0.513 26 L N -0.929 120.579 121.223 0.475 0.000 2.109 26 L HA -0.262 4.299 4.340 0.368 0.000 0.207 26 L C 1.465 178.569 176.870 0.390 0.000 1.086 26 L CA 2.271 57.358 54.840 0.410 0.000 0.760 26 L CB -1.040 41.217 42.059 0.330 0.000 0.910 26 L HN 0.338 8.755 8.230 0.500 0.113 0.437 27 D N -0.243 120.379 120.400 0.370 0.000 2.144 27 D HA -0.316 4.344 4.640 0.034 0.000 0.199 27 D C 1.904 178.207 176.300 0.005 0.000 0.984 27 D CA 3.541 57.562 54.000 0.036 0.000 0.834 27 D CB 0.202 40.860 40.800 -0.236 0.000 0.955 27 D HN 0.014 8.452 8.370 0.425 0.187 0.465 28 E N -1.068 119.134 120.200 0.003 0.000 2.085 28 E HA -0.243 4.070 4.350 -0.062 0.000 0.194 28 E C 1.938 178.506 176.600 -0.054 0.000 0.994 28 E CA 2.175 58.538 56.400 -0.062 0.000 0.801 28 E CB -0.083 29.526 29.700 -0.152 0.000 0.743 28 E HN 0.055 8.432 8.360 0.041 0.007 0.453 29 S N -2.616 113.070 115.700 -0.023 0.000 2.395 29 S HA -0.101 4.350 4.470 -0.031 0.000 0.225 29 S C -0.016 174.604 174.600 0.033 0.000 1.027 29 S CA 1.741 59.943 58.200 0.002 0.000 0.965 29 S CB 0.778 64.010 63.200 0.053 0.000 0.812 29 S HN -0.484 7.729 8.310 0.012 0.103 0.482 30 N N 0.649 119.390 118.700 0.069 0.000 2.725 30 N HA -0.377 4.489 4.740 0.144 -0.041 0.251 30 N C 0.173 175.687 175.510 0.006 0.000 1.031 30 N CA 0.842 53.932 53.050 0.066 0.000 0.720 30 N CB -1.246 37.258 38.487 0.027 0.000 0.930 30 N HN 0.254 8.506 8.380 0.107 0.191 0.543 31 A N -1.944 120.872 122.820 -0.008 0.000 2.070 31 A HA -0.200 4.100 4.320 -0.034 0.000 0.220 31 A C -0.630 176.706 177.584 -0.413 0.000 1.159 31 A CA 2.316 54.295 52.037 -0.096 0.000 0.656 31 A CB -0.048 18.929 19.000 -0.038 0.000 0.800 31 A HN -0.479 7.701 8.150 0.055 0.003 0.453 32 L N -5.796 115.169 121.223 -0.429 0.000 2.592 32 L HA -0.049 3.512 4.340 -1.299 0.000 0.227 32 L C 0.259 176.674 176.870 -0.757 0.000 1.127 32 L CA -0.657 53.720 54.840 -0.772 0.000 0.884 32 L CB 0.122 41.981 42.059 -0.334 0.000 1.065 32 L HN -0.282 7.791 8.230 -0.177 0.051 0.457 33 G N -1.657 106.935 108.800 -0.347 0.000 2.168 33 G HA2 -0.436 3.594 3.960 0.054 0.000 0.257 33 G HA3 -0.436 3.636 3.960 0.187 0.000 0.257 33 G C -0.642 174.284 174.900 0.044 0.000 0.997 33 G CA 0.973 46.069 45.100 -0.007 0.000 0.708 33 G HN -0.338 7.661 8.290 -0.258 0.136 0.520 34 K N -1.698 118.721 120.400 0.032 0.000 2.498 34 K HA 0.212 4.568 4.320 0.061 0.000 0.254 34 K C -1.366 175.294 176.600 0.099 0.000 0.933 34 K CA -1.924 54.409 56.287 0.077 0.000 0.806 34 K CB 3.556 36.112 32.500 0.094 0.000 1.301 34 K HN -0.575 7.717 8.250 0.015 -0.033 0.432 35 K N 2.972 123.379 120.400 0.010 0.000 2.244 35 K HA 0.145 4.291 4.320 -0.290 0.000 0.263 35 K C 0.128 176.643 176.600 -0.142 0.000 1.103 35 K CA -0.796 55.401 56.287 -0.150 0.000 0.966 35 K CB -0.835 31.579 32.500 -0.144 0.000 1.429 35 K HN 0.213 8.473 8.250 0.017 0.000 0.434 36 F N 0.173 120.115 119.950 -0.013 0.000 2.187 36 F HA 0.013 4.522 4.527 -0.029 0.000 0.295 36 F C -0.198 175.595 175.800 -0.013 0.000 1.091 36 F CA 0.053 58.039 58.000 -0.022 0.000 1.308 36 F CB 0.053 39.036 39.000 -0.029 0.000 1.030 36 F HN -0.552 7.467 8.300 -0.468 0.000 0.487 37 I N 0.244 120.488 120.570 -0.544 0.000 2.329 37 I HA -0.083 4.275 4.170 0.045 -0.161 0.295 37 I C -0.064 175.973 176.117 -0.132 0.000 1.109 37 I CA -0.402 60.787 61.300 -0.186 0.000 1.297 37 I CB -0.519 37.359 38.000 -0.203 0.000 1.433 37 I HN -0.501 6.781 8.210 -1.546 0.000 0.509 38 I N 8.814 129.397 120.570 0.021 0.000 2.296 38 I HA -0.203 3.963 4.170 -0.007 0.000 0.242 38 I C -0.017 176.130 176.117 0.049 0.000 1.087 38 I CA 1.578 62.911 61.300 0.056 0.000 1.393 38 I CB 0.826 38.938 38.000 0.186 0.000 1.093 38 I HN 0.767 9.032 8.210 0.090 0.000 0.421 39 Q N -4.324 115.539 119.800 0.104 0.000 2.345 39 Q HA 0.294 4.647 4.340 0.022 0.000 0.275 39 Q C -2.389 173.668 176.000 0.095 0.000 1.063 39 Q CA -1.468 54.370 55.803 0.058 0.000 0.819 39 Q CB 3.070 31.815 28.738 0.012 0.000 1.356 39 Q HN -0.514 7.878 8.270 0.205 0.000 0.418 40 D N 2.631 123.067 120.400 0.059 0.000 2.198 40 D HA 0.140 4.852 4.640 0.121 0.000 0.245 40 D C -1.107 175.237 176.300 0.073 0.000 1.079 40 D CA -0.890 53.157 54.000 0.078 0.000 0.854 40 D CB 1.721 42.550 40.800 0.048 0.000 1.148 40 D HN 0.194 8.582 8.370 0.030 0.000 0.456 41 I N -4.386 116.252 120.570 0.113 0.000 2.918 41 I HA 0.236 4.430 4.170 0.040 0.000 0.316 41 I C -0.239 175.957 176.117 0.132 0.000 1.001 41 I CA -2.912 58.436 61.300 0.081 0.000 1.142 41 I CB 0.698 38.694 38.000 -0.005 0.000 1.356 41 I HN -0.460 7.747 8.210 0.165 0.101 0.524 42 D N 3.107 123.558 120.400 0.086 0.000 4.884 42 D HA -0.330 4.346 4.640 0.060 0.000 0.256 42 D C 0.686 177.075 176.300 0.148 0.000 1.544 42 D CA 2.923 56.984 54.000 0.102 0.000 1.066 42 D CB -0.315 40.529 40.800 0.073 0.000 1.319 42 D HN 0.199 8.579 8.370 0.016 0.000 0.745 43 D N 2.945 123.395 120.400 0.083 0.000 3.877 43 D HA -0.480 4.177 4.640 0.029 0.000 0.210 43 D C 0.563 176.873 176.300 0.017 0.000 1.449 43 D CA 3.405 57.430 54.000 0.042 0.000 2.322 43 D CB -0.751 40.065 40.800 0.028 0.000 1.269 43 D HN 0.648 9.040 8.370 0.069 0.019 0.404 44 T N 2.470 117.029 114.554 0.009 0.000 3.060 44 T HA 0.054 4.339 4.350 -0.108 0.000 0.249 44 T C -0.867 173.701 174.700 -0.221 0.000 1.079 44 T CA 1.849 63.873 62.100 -0.126 0.000 1.013 44 T CB 0.901 69.658 68.868 -0.186 0.000 0.975 44 T HN 0.134 8.269 8.240 0.090 0.159 0.518 45 H N 0.502 119.573 119.070 0.001 0.000 2.499 45 H HA 0.751 5.526 4.556 0.016 -0.210 0.340 45 H C -1.484 173.864 175.328 0.033 0.000 1.148 45 H CA -0.756 55.305 56.048 0.022 0.000 1.215 45 H CB 2.739 32.526 29.762 0.043 0.000 1.529 45 H HN -0.112 8.213 8.280 0.174 0.060 0.510 46 V N 0.342 120.362 119.914 0.177 0.000 2.638 46 V HA 0.136 4.345 4.120 0.149 0.000 0.306 46 V C -2.604 173.614 176.094 0.207 0.000 1.052 46 V CA -0.935 61.455 62.300 0.150 0.000 0.885 46 V CB 3.252 35.125 31.823 0.082 0.000 0.999 46 V HN 0.962 9.257 8.190 0.176 0.000 0.424 47 F N 9.311 129.300 119.950 0.065 0.000 2.411 47 F HA 0.694 5.424 4.527 0.061 -0.166 0.352 47 F C -2.431 173.408 175.800 0.064 0.000 1.123 47 F CA -2.067 55.965 58.000 0.054 0.000 1.044 47 F CB 2.932 41.948 39.000 0.026 0.000 1.135 47 F HN 0.519 8.994 8.300 0.291 0.000 0.461 48 V N 8.361 127.960 119.914 -0.525 0.000 2.823 48 V HA 0.887 5.156 4.120 -0.114 -0.217 0.312 48 V C -2.509 173.265 176.094 -0.533 0.000 1.072 48 V CA -3.690 58.429 62.300 -0.301 0.000 0.937 48 V CB 4.686 36.476 31.823 -0.055 0.000 1.013 48 V HN 0.795 8.507 8.190 -0.796 0.000 0.430 49 I N 6.657 127.082 120.570 -0.242 0.000 2.575 49 I HA 0.187 4.176 4.170 -0.302 0.000 0.285 49 I C 0.208 176.250 176.117 -0.125 0.000 1.085 49 I CA -0.787 60.408 61.300 -0.176 0.000 1.403 49 I CB 2.332 40.325 38.000 -0.012 0.000 1.409 49 I HN 0.179 8.331 8.210 -0.097 0.000 0.557 50 A N 7.763 130.521 122.820 -0.104 0.000 1.972 50 A HA -0.270 3.998 4.320 -0.086 0.000 0.219 50 A C 1.407 178.974 177.584 -0.028 0.000 1.169 50 A CA 3.012 55.011 52.037 -0.064 0.000 0.635 50 A CB -0.468 18.510 19.000 -0.037 0.000 0.810 50 A HN 0.521 8.616 8.150 -0.091 0.000 0.446 51 E N -3.934 116.259 120.200 -0.011 0.000 2.160 51 E HA -0.254 4.100 4.350 0.006 0.000 0.195 51 E C 1.174 177.779 176.600 0.009 0.000 0.991 51 E CA 2.300 58.703 56.400 0.005 0.000 0.810 51 E CB -0.379 29.331 29.700 0.016 0.000 0.742 51 E HN 0.162 8.491 8.360 -0.011 0.025 0.466 52 L N -7.066 114.162 121.223 0.008 0.000 2.858 52 L HA 0.377 4.729 4.340 0.021 0.000 0.251 52 L C 1.286 178.161 176.870 0.008 0.000 1.149 52 L CA 0.002 54.855 54.840 0.021 0.000 0.955 52 L CB -0.244 41.842 42.059 0.044 0.000 1.289 52 L HN -0.679 7.530 8.230 -0.001 0.020 0.542 53 V N 3.376 123.281 119.914 -0.015 0.000 2.568 53 V HA -0.610 3.491 4.120 -0.032 0.000 0.253 53 V C 0.359 176.429 176.094 -0.040 0.000 1.072 53 V CA 3.978 66.257 62.300 -0.035 0.000 1.084 53 V CB -0.325 31.465 31.823 -0.055 0.000 0.676 53 V HN -0.361 7.707 8.190 -0.022 0.108 0.469 54 N N -0.859 117.827 118.700 -0.024 0.000 2.192 54 N HA -0.377 4.349 4.740 -0.024 0.000 0.188 54 N C 2.143 177.635 175.510 -0.030 0.000 1.013 54 N CA 3.318 56.356 53.050 -0.020 0.000 0.863 54 N CB -0.339 38.145 38.487 -0.004 0.000 0.990 54 N HN 0.006 8.341 8.380 -0.016 0.036 0.430 55 V N -3.378 116.514 119.914 -0.036 0.000 2.427 55 V HA -0.315 3.782 4.120 -0.039 0.000 0.248 55 V C 1.244 177.263 176.094 -0.124 0.000 1.051 55 V CA 3.686 65.948 62.300 -0.063 0.000 1.048 55 V CB -0.261 31.524 31.823 -0.064 0.000 0.666 55 V HN -0.086 7.962 8.190 -0.023 0.128 0.456 56 L N -0.661 120.472 121.223 -0.150 0.000 2.093 56 L HA -0.347 3.822 4.340 -0.284 0.000 0.208 56 L C 2.288 179.085 176.870 -0.120 0.000 1.085 56 L CA 2.601 57.320 54.840 -0.201 0.000 0.755 56 L CB -0.836 41.095 42.059 -0.213 0.000 0.904 56 L HN -0.490 7.554 8.230 -0.114 0.117 0.435 57 Q N -1.516 118.237 119.800 -0.079 0.000 2.084 57 Q HA -0.340 3.970 4.340 -0.049 0.000 0.202 57 Q C 2.689 178.656 176.000 -0.055 0.000 0.978 57 Q CA 3.010 58.781 55.803 -0.054 0.000 0.844 57 Q CB -0.799 27.917 28.738 -0.037 0.000 0.898 57 Q HN 0.030 8.135 8.270 -0.074 0.121 0.426 58 E N -1.612 118.555 120.200 -0.055 0.000 2.152 58 E HA -0.293 4.033 4.350 -0.040 0.000 0.192 58 E C 2.271 178.830 176.600 -0.068 0.000 0.983 58 E CA 2.438 58.810 56.400 -0.047 0.000 0.818 58 E CB -0.621 29.064 29.700 -0.025 0.000 0.758 58 E HN -0.315 8.012 8.360 -0.054 0.000 0.467 59 R N 0.957 121.398 120.500 -0.099 0.000 2.081 59 R HA -0.206 4.071 4.340 -0.104 0.000 0.235 59 R C 2.430 178.652 176.300 -0.131 0.000 1.131 59 R CA 2.550 58.576 56.100 -0.124 0.000 0.960 59 R CB -0.306 29.888 30.300 -0.177 0.000 0.856 59 R HN -0.254 7.868 8.270 -0.109 0.083 0.436 60 V N -0.963 118.880 119.914 -0.118 0.000 2.427 60 V HA -0.317 3.689 4.120 -0.190 0.000 0.248 60 V C 1.582 177.610 176.094 -0.110 0.000 1.051 60 V CA 3.015 65.241 62.300 -0.123 0.000 1.048 60 V CB -0.171 31.615 31.823 -0.061 0.000 0.666 60 V HN 0.235 8.252 8.190 -0.104 0.110 0.456 61 G N -1.256 107.496 108.800 -0.079 0.000 2.439 61 G HA2 -0.084 3.837 3.960 -0.066 0.000 0.212 61 G HA3 -0.084 3.847 3.960 -0.050 0.000 0.212 61 G C 1.083 175.945 174.900 -0.064 0.000 1.199 61 G CA 1.367 46.428 45.100 -0.064 0.000 0.807 61 G HN -0.312 7.935 8.290 -0.072 0.000 0.537 62 E N 0.117 120.283 120.200 -0.057 0.000 2.474 62 E HA 0.054 4.380 4.350 -0.041 0.000 0.194 62 E C 0.818 177.387 176.600 -0.051 0.000 1.041 62 E CA -0.113 56.260 56.400 -0.045 0.000 0.874 62 E CB 0.114 29.798 29.700 -0.027 0.000 0.914 62 E HN 0.121 8.332 8.360 -0.057 0.114 0.498 63 L N -0.020 121.158 121.223 -0.075 0.000 2.549 63 L HA -0.176 4.133 4.340 -0.052 0.000 0.230 63 L C 0.925 177.751 176.870 -0.073 0.000 1.162 63 L CA 1.593 56.388 54.840 -0.076 0.000 0.834 63 L CB -0.288 41.707 42.059 -0.107 0.000 0.947 63 L HN -0.725 7.451 8.230 -0.091 0.000 0.452 64 M N -2.065 117.491 119.600 -0.074 0.000 2.086 64 M HA -0.357 4.075 4.480 -0.080 0.000 0.261 64 M C 1.115 177.388 176.300 -0.044 0.000 1.067 64 M CA 3.068 58.328 55.300 -0.067 0.000 1.116 64 M CB -0.301 32.261 32.600 -0.064 0.000 1.348 64 M HN -0.254 7.911 8.290 -0.076 0.080 0.407 65 D N -2.868 117.512 120.400 -0.033 0.000 2.269 65 D HA 0.023 4.651 4.640 -0.019 0.000 0.220 65 D C -0.065 176.229 176.300 -0.011 0.000 0.962 65 D CA 0.849 54.837 54.000 -0.020 0.000 0.884 65 D CB 1.932 42.723 40.800 -0.015 0.000 1.023 65 D HN -0.505 7.844 8.370 -0.036 0.000 0.484 66 Q N -4.331 115.463 119.800 -0.010 0.000 2.967 66 Q HA 0.018 4.358 4.340 -0.001 0.000 0.237 66 Q C -2.536 173.469 176.000 0.008 0.000 0.993 66 Q CA -0.071 55.734 55.803 0.004 0.000 0.888 66 Q CB 2.872 31.624 28.738 0.022 0.000 2.137 66 Q HN -0.183 8.077 8.270 -0.018 0.000 0.539 67 N N -1.611 117.101 118.700 0.020 0.000 2.472 67 N HA 0.000 4.750 4.740 0.016 0.000 0.289 67 N C -0.553 175.002 175.510 0.076 0.000 1.156 67 N CA -0.945 52.123 53.050 0.030 0.000 0.940 67 N CB 1.701 40.194 38.487 0.010 0.000 1.200 67 N HN 0.105 8.499 8.380 0.023 0.000 0.511 68 A N 0.020 122.886 122.820 0.076 0.000 2.544 68 A HA -0.061 4.304 4.320 0.074 0.000 0.301 68 A C -1.400 176.285 177.584 0.169 0.000 1.368 68 A CA 0.138 52.228 52.037 0.087 0.000 1.045 68 A CB -1.318 17.711 19.000 0.048 0.000 1.129 68 A HN 0.393 8.577 8.150 0.055 0.000 0.540 69 F N 5.796 125.746 119.950 0.000 0.000 2.824 69 F HA 0.166 4.696 4.527 0.005 0.000 0.375 69 F C -1.864 173.940 175.800 0.007 0.000 1.190 69 F CA 0.088 58.091 58.000 0.005 0.000 1.180 69 F CB 1.165 40.171 39.000 0.009 0.000 1.477 69 F HN -0.426 7.988 8.300 0.191 0.000 0.542 70 S N 7.237 122.760 115.700 -0.295 0.000 2.571 70 S HA 0.241 4.516 4.470 -0.324 0.000 0.238 70 S C -1.000 173.430 174.600 -0.283 0.000 1.153 70 S CA -0.252 57.788 58.200 -0.267 0.000 1.141 70 S CB 1.294 64.434 63.200 -0.099 0.000 1.133 70 S HN 0.052 8.223 8.310 -0.232 0.000 0.464 71 L N 2.601 123.593 121.223 -0.384 0.000 3.017 71 L HA 0.330 4.556 4.340 -0.190 0.000 0.255 71 L C 1.080 177.849 176.870 -0.167 0.000 1.247 71 L CA 0.241 54.925 54.840 -0.260 0.000 1.038 71 L CB -0.739 41.140 42.059 -0.300 0.000 1.380 71 L HN 0.134 8.042 8.230 -0.536 0.000 0.548 72 T N -0.191 114.278 114.554 -0.141 0.000 3.055 72 T HA -0.200 4.103 4.350 -0.078 0.000 0.265 72 T C 0.651 175.315 174.700 -0.060 0.000 1.111 72 T CA 1.940 63.990 62.100 -0.084 0.000 1.118 72 T CB 0.011 68.841 68.868 -0.063 0.000 0.909 72 T HN -0.210 7.839 8.240 -0.159 0.096 0.501 73 Q N -1.455 118.307 119.800 -0.064 0.000 2.398 73 Q HA -0.038 4.278 4.340 -0.040 0.000 0.238 73 Q C -0.809 175.162 176.000 -0.048 0.000 0.761 73 Q CA -0.130 55.645 55.803 -0.046 0.000 0.960 73 Q CB 1.000 29.717 28.738 -0.035 0.000 1.288 73 Q HN -0.353 7.835 8.270 -0.081 0.033 0.503 74 K N 0.000 120.364 120.400 -0.061 0.000 0.000 74 K HA 0.000 4.281 4.320 -0.065 0.000 0.000 74 K CA 0.000 56.253 56.287 -0.056 0.000 0.000 74 K CB 0.000 32.465 32.500 -0.058 0.000 0.000 74 K HN 0.000 8.207 8.250 -0.071 0.000 0.000