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 2jvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSMQIFV KTLTGKTITI DVDHADTVGA VKAKIYDKEG IPPDQQRLIF DATA SEQUENCE GGKQLEDSNA MSDYNVQKES TLHLVLRLRG GV 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 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 P HA 0.743 5.170 4.420 0.011 0.000 0.274 2 P C -1.528 175.783 177.300 0.018 0.000 1.260 2 P CA -0.279 62.829 63.100 0.014 0.000 0.793 2 P CB 1.718 33.429 31.700 0.018 0.000 1.048 3 L N -2.716 118.522 121.223 0.025 0.000 2.947 3 L HA 0.056 4.415 4.340 0.032 0.000 0.267 3 L C -1.809 175.091 176.870 0.050 0.000 1.004 3 L CA 0.202 55.061 54.840 0.032 0.000 0.937 3 L CB 1.684 43.756 42.059 0.022 0.000 1.496 3 L HN -0.174 8.071 8.230 0.026 0.000 0.409 4 G N 1.447 110.285 108.800 0.063 0.000 2.029 4 G HA2 0.428 4.445 3.960 0.095 0.000 0.293 4 G HA3 0.428 4.488 3.960 0.168 0.000 0.293 4 G C -2.577 172.375 174.900 0.088 0.000 1.362 4 G CA -0.021 45.143 45.100 0.107 0.000 1.226 4 G HN 0.293 8.612 8.290 0.048 0.000 0.599 5 S N 5.036 120.778 115.700 0.070 0.000 2.563 5 S HA 0.452 5.130 4.470 0.047 -0.180 0.279 5 S C -1.807 172.816 174.600 0.038 0.000 1.155 5 S CA -0.258 57.969 58.200 0.045 0.000 0.928 5 S CB 2.465 65.678 63.200 0.023 0.000 1.107 5 S HN -0.102 8.246 8.310 0.065 0.000 0.462 6 M N 2.145 121.765 119.600 0.033 0.000 2.284 6 M HA 0.369 4.860 4.480 0.019 0.000 0.281 6 M C -2.083 174.220 176.300 0.005 0.000 1.083 6 M CA -0.436 54.879 55.300 0.025 0.000 0.965 6 M CB 2.916 35.542 32.600 0.044 0.000 1.717 6 M HN 1.077 9.385 8.290 0.031 0.000 0.479 7 Q N 2.844 122.634 119.800 -0.016 0.000 2.221 7 Q HA 0.769 5.237 4.340 -0.052 -0.159 0.242 7 Q C -0.228 175.743 176.000 -0.048 0.000 0.940 7 Q CA -0.683 55.087 55.803 -0.056 0.000 0.896 7 Q CB 1.978 30.651 28.738 -0.109 0.000 1.226 7 Q HN 0.064 8.328 8.270 -0.011 0.000 0.463 8 I N -4.313 116.212 120.570 -0.076 0.000 2.892 8 I HA 0.226 4.422 4.170 0.042 0.000 0.306 8 I C -1.632 174.440 176.117 -0.076 0.000 1.078 8 I CA -1.263 60.028 61.300 -0.014 0.000 1.032 8 I CB 3.658 41.678 38.000 0.033 0.000 1.229 8 I HN 0.661 8.707 8.210 -0.104 0.101 0.435 9 F N 3.008 122.984 119.950 0.043 0.000 2.427 9 F HA 0.823 5.594 4.527 0.022 -0.231 0.346 9 F C -0.818 175.003 175.800 0.036 0.000 1.120 9 F CA -1.889 56.130 58.000 0.032 0.000 1.033 9 F CB 2.705 41.721 39.000 0.026 0.000 1.126 9 F HN 0.423 8.875 8.300 0.252 0.000 0.462 10 V N 3.768 123.845 119.914 0.271 0.000 2.459 10 V HA 0.304 4.638 4.120 0.155 -0.120 0.295 10 V C -1.693 174.478 176.094 0.129 0.000 1.029 10 V CA -1.256 61.142 62.300 0.164 0.000 0.874 10 V CB 2.084 33.971 31.823 0.106 0.000 0.985 10 V HN 0.808 9.158 8.190 0.266 0.000 0.438 11 K N 7.249 127.676 120.400 0.044 0.000 2.316 11 K HA 0.767 5.323 4.320 -0.015 -0.245 0.267 11 K C 0.023 176.580 176.600 -0.071 0.000 1.025 11 K CA -2.269 53.985 56.287 -0.055 0.000 0.896 11 K CB 2.263 34.647 32.500 -0.194 0.000 1.124 11 K HN 0.105 8.385 8.250 0.050 0.000 0.451 12 T N 4.994 119.533 114.554 -0.026 0.000 2.813 12 T HA 0.062 4.556 4.350 0.033 -0.123 0.297 12 T C 1.629 176.319 174.700 -0.017 0.000 1.036 12 T CA -0.804 61.298 62.100 0.003 0.000 1.044 12 T CB 1.109 69.990 68.868 0.020 0.000 0.993 12 T HN 0.231 8.465 8.240 -0.010 0.000 0.535 13 L N 1.334 122.579 121.223 0.037 0.000 2.349 13 L HA -0.124 4.271 4.340 0.092 0.000 0.220 13 L C 0.402 177.286 176.870 0.023 0.000 1.130 13 L CA 2.398 57.273 54.840 0.058 0.000 0.791 13 L CB 0.054 42.158 42.059 0.075 0.000 0.918 13 L HN 0.554 8.816 8.230 0.054 0.000 0.444 14 T N -7.250 107.310 114.554 0.010 0.000 3.144 14 T HA -0.056 4.299 4.350 0.007 0.000 0.249 14 T C 0.717 175.410 174.700 -0.013 0.000 1.089 14 T CA -0.538 61.564 62.100 0.004 0.000 0.989 14 T CB -0.593 68.280 68.868 0.009 0.000 0.992 14 T HN -0.650 7.543 8.240 0.013 0.055 0.540 15 G N 3.110 111.890 108.800 -0.035 0.000 2.353 15 G HA2 -0.491 3.415 3.960 -0.091 0.000 0.294 15 G HA3 -0.491 3.442 3.960 -0.046 0.000 0.294 15 G C -1.770 173.107 174.900 -0.038 0.000 1.077 15 G CA 0.272 45.339 45.100 -0.054 0.000 1.098 15 G HN 0.013 8.076 8.290 -0.041 0.202 0.511 16 K N 0.614 120.997 120.400 -0.027 0.000 2.413 16 K HA 0.299 4.619 4.320 -0.000 0.000 0.257 16 K C -1.288 175.328 176.600 0.026 0.000 0.946 16 K CA -1.825 54.464 56.287 0.002 0.000 0.823 16 K CB 2.879 35.388 32.500 0.015 0.000 1.109 16 K HN -0.624 7.679 8.250 -0.035 -0.074 0.427 17 T N 4.697 119.280 114.554 0.048 0.000 2.729 17 T HA 0.198 4.785 4.350 0.143 -0.151 0.296 17 T C -0.492 174.377 174.700 0.282 0.000 0.928 17 T CA -0.163 62.023 62.100 0.144 0.000 1.045 17 T CB 0.227 69.104 68.868 0.015 0.000 0.902 17 T HN 0.308 8.565 8.240 0.028 0.000 0.500 18 I N 6.095 126.846 120.570 0.303 0.000 2.569 18 I HA 0.460 4.698 4.170 0.113 0.000 0.296 18 I C -2.276 173.794 176.117 -0.079 0.000 1.028 18 I CA -1.953 59.425 61.300 0.129 0.000 1.082 18 I CB 3.688 41.721 38.000 0.055 0.000 1.264 18 I HN 0.440 8.845 8.210 0.324 0.000 0.429 19 T N 8.440 122.822 114.554 -0.288 0.000 2.823 19 T HA 0.869 4.979 4.350 -0.750 -0.210 0.279 19 T C -0.839 173.704 174.700 -0.262 0.000 0.998 19 T CA -1.314 60.456 62.100 -0.550 0.000 0.994 19 T CB 1.322 69.765 68.868 -0.707 0.000 0.960 19 T HN 0.052 8.198 8.240 -0.156 0.000 0.448 20 I N 0.551 120.990 120.570 -0.218 0.000 2.607 20 I HA 0.451 4.556 4.170 -0.108 0.000 0.290 20 I C -2.050 174.009 176.117 -0.096 0.000 1.129 20 I CA -1.270 59.959 61.300 -0.119 0.000 1.042 20 I CB 4.225 42.183 38.000 -0.070 0.000 1.242 20 I HN 0.276 8.327 8.210 -0.265 0.000 0.421 21 D N 5.480 125.838 120.400 -0.071 0.000 2.308 21 D HA -0.100 4.509 4.640 -0.052 0.000 0.251 21 D C -0.501 175.781 176.300 -0.030 0.000 1.127 21 D CA -0.413 53.558 54.000 -0.049 0.000 0.876 21 D CB 0.265 41.042 40.800 -0.039 0.000 1.176 21 D HN 0.118 8.447 8.370 -0.068 0.000 0.446 22 V N -3.195 116.708 119.914 -0.018 0.000 3.181 22 V HA 0.404 4.514 4.120 -0.016 0.000 0.308 22 V C -2.755 173.341 176.094 0.004 0.000 1.214 22 V CA -3.217 59.077 62.300 -0.011 0.000 1.053 22 V CB 3.490 35.308 31.823 -0.009 0.000 1.069 22 V HN 0.551 8.599 8.190 -0.015 0.134 0.441 23 D N 0.672 121.067 120.400 -0.008 0.000 2.340 23 D HA 0.495 5.168 4.640 0.055 0.000 0.240 23 D C 0.935 177.222 176.300 -0.021 0.000 1.001 23 D CA -1.003 52.995 54.000 -0.004 0.000 0.888 23 D CB 3.926 44.689 40.800 -0.061 0.000 1.310 23 D HN 0.433 9.205 8.370 -0.025 -0.417 0.474 24 H N 0.390 119.467 119.070 0.011 0.000 2.518 24 H HA -0.347 4.213 4.556 0.007 0.000 0.292 24 H C -0.180 175.154 175.328 0.010 0.000 1.068 24 H CA 2.005 58.063 56.048 0.018 0.000 1.275 24 H CB -0.430 29.361 29.762 0.048 0.000 1.375 24 H HN 0.458 8.897 8.280 0.266 0.000 0.563 25 A N -3.349 119.134 122.820 -0.561 0.000 2.278 25 A HA 0.010 4.147 4.320 -0.306 0.000 0.212 25 A C -0.370 177.111 177.584 -0.170 0.000 1.213 25 A CA -0.203 51.604 52.037 -0.383 0.000 0.840 25 A CB -0.600 18.151 19.000 -0.414 0.000 0.866 25 A HN 0.094 7.820 8.150 -0.600 0.064 0.489 26 D N -1.083 119.245 120.400 -0.121 0.000 2.539 26 D HA 0.376 4.975 4.640 -0.069 0.000 0.280 26 D C -1.232 175.034 176.300 -0.057 0.000 1.208 26 D CA -1.076 52.881 54.000 -0.071 0.000 1.088 26 D CB 1.557 42.327 40.800 -0.050 0.000 1.149 26 D HN -0.026 8.071 8.370 -0.121 0.200 0.596 27 T N -7.383 107.145 114.554 -0.042 0.000 2.816 27 T HA 0.241 4.560 4.350 -0.051 0.000 0.299 27 T C 0.825 175.509 174.700 -0.027 0.000 1.230 27 T CA -1.767 60.308 62.100 -0.041 0.000 1.007 27 T CB 3.354 72.198 68.868 -0.039 0.000 1.289 27 T HN -0.410 7.809 8.240 -0.035 0.000 0.508 28 V N 0.891 120.789 119.914 -0.026 0.000 2.287 28 V HA -0.461 3.656 4.120 -0.005 0.000 0.248 28 V C 1.359 177.452 176.094 -0.002 0.000 1.053 28 V CA 4.452 66.746 62.300 -0.011 0.000 1.027 28 V CB -0.472 31.345 31.823 -0.011 0.000 0.646 28 V HN 0.358 8.526 8.190 -0.037 0.000 0.447 29 G N -2.068 106.727 108.800 -0.008 0.000 2.529 29 G HA2 -0.427 3.531 3.960 -0.002 0.000 0.219 29 G HA3 -0.427 3.526 3.960 -0.010 0.000 0.219 29 G C 0.363 175.264 174.900 0.002 0.000 1.177 29 G CA 2.578 47.675 45.100 -0.005 0.000 0.773 29 G HN -0.374 7.907 8.290 -0.015 0.000 0.573 30 A N 0.905 123.724 122.820 -0.002 0.000 1.902 30 A HA -0.194 4.131 4.320 0.009 0.000 0.217 30 A C 2.228 179.822 177.584 0.016 0.000 1.181 30 A CA 2.752 54.792 52.037 0.004 0.000 0.623 30 A CB -0.736 18.260 19.000 -0.007 0.000 0.818 30 A HN -0.423 7.721 8.150 -0.010 0.000 0.443 31 V N -1.229 118.692 119.914 0.011 0.000 2.343 31 V HA -0.601 3.527 4.120 0.013 0.000 0.247 31 V C 2.014 178.130 176.094 0.037 0.000 1.051 31 V CA 4.708 67.019 62.300 0.018 0.000 1.036 31 V CB -0.550 31.281 31.823 0.014 0.000 0.654 31 V HN -0.324 7.788 8.190 0.003 0.080 0.451 32 K N -0.515 119.909 120.400 0.040 0.000 2.063 32 K HA -0.387 3.970 4.320 0.062 0.000 0.208 32 K C 2.159 178.816 176.600 0.096 0.000 1.048 32 K CA 3.457 59.778 56.287 0.057 0.000 0.928 32 K CB -0.443 32.079 32.500 0.037 0.000 0.713 32 K HN 0.247 8.513 8.250 0.027 0.000 0.442 33 A N -1.770 121.105 122.820 0.092 0.000 1.902 33 A HA -0.355 4.093 4.320 0.213 0.000 0.217 33 A C 1.539 179.249 177.584 0.209 0.000 1.181 33 A CA 3.295 55.434 52.037 0.171 0.000 0.623 33 A CB -0.657 18.408 19.000 0.109 0.000 0.818 33 A HN -0.465 7.712 8.150 0.057 0.007 0.443 34 K N -0.932 119.526 120.400 0.098 0.000 2.057 34 K HA -0.254 4.086 4.320 0.033 0.000 0.207 34 K C 2.373 178.986 176.600 0.023 0.000 1.049 34 K CA 2.469 58.782 56.287 0.043 0.000 0.931 34 K CB -0.341 32.169 32.500 0.015 0.000 0.714 34 K HN -0.714 7.497 8.250 0.073 0.084 0.440 35 I N -1.398 119.202 120.570 0.050 0.000 2.315 35 I HA -0.402 3.771 4.170 0.005 0.000 0.248 35 I C 1.683 177.828 176.117 0.048 0.000 1.117 35 I CA 2.086 63.409 61.300 0.038 0.000 1.404 35 I CB -1.351 36.683 38.000 0.056 0.000 1.071 35 I HN -0.366 7.883 8.210 0.064 0.000 0.419 36 Y N 1.413 121.716 120.300 0.004 0.000 2.128 36 Y HA -0.466 4.171 4.550 0.007 -0.082 0.284 36 Y C 1.217 177.119 175.900 0.002 0.000 1.154 36 Y CA 2.779 60.882 58.100 0.005 0.000 1.149 36 Y CB -0.457 38.005 38.460 0.004 0.000 0.976 36 Y HN -0.330 7.991 8.280 0.233 0.098 0.505 37 D N -2.041 117.925 120.400 -0.723 0.000 2.194 37 D HA -0.210 3.763 4.640 -1.111 0.000 0.204 37 D C 1.602 177.706 176.300 -0.328 0.000 0.964 37 D CA 2.457 56.015 54.000 -0.737 0.000 0.846 37 D CB -0.072 40.458 40.800 -0.450 0.000 0.962 37 D HN -0.660 7.528 8.370 -0.304 0.000 0.490 38 K N -1.592 118.696 120.400 -0.188 0.000 2.044 38 K HA -0.232 4.028 4.320 -0.100 0.000 0.210 38 K C 1.614 178.158 176.600 -0.093 0.000 1.049 38 K CA 2.226 58.450 56.287 -0.106 0.000 0.927 38 K CB 0.417 32.881 32.500 -0.059 0.000 0.713 38 K HN -0.433 7.607 8.250 -0.159 0.115 0.443 39 E N -4.199 115.948 120.200 -0.088 0.000 2.279 39 E HA 0.102 4.423 4.350 -0.048 0.000 0.199 39 E C 0.646 177.206 176.600 -0.066 0.000 0.893 39 E CA 0.413 56.780 56.400 -0.053 0.000 0.978 39 E CB 1.938 31.631 29.700 -0.012 0.000 0.964 39 E HN -0.428 7.876 8.360 -0.093 0.000 0.486 40 G N 1.536 110.296 108.800 -0.066 0.000 2.414 40 G HA2 -0.190 3.789 3.960 -0.129 0.000 0.191 40 G HA3 -0.190 3.757 3.960 -0.021 0.000 0.191 40 G C -1.375 173.595 174.900 0.117 0.000 1.082 40 G CA -0.195 44.892 45.100 -0.022 0.000 0.785 40 G HN -0.224 8.035 8.290 -0.051 0.000 0.484 41 I N -3.847 116.835 120.570 0.188 0.000 2.693 41 I HA 0.547 4.795 4.170 0.129 0.000 0.303 41 I C -2.608 173.637 176.117 0.214 0.000 1.025 41 I CA -4.203 57.198 61.300 0.168 0.000 1.086 41 I CB 1.377 39.440 38.000 0.105 0.000 1.268 41 I HN -0.581 7.739 8.210 0.183 0.000 0.440 42 P HA 0.294 4.678 4.420 -0.060 0.000 0.270 42 P C -1.454 175.849 177.300 0.005 0.000 1.242 42 P CA -1.787 61.319 63.100 0.011 0.000 0.768 42 P CB -0.523 31.177 31.700 0.001 0.000 0.820 43 P HA -0.128 4.310 4.420 0.031 0.000 0.221 43 P C 0.809 178.095 177.300 -0.023 0.000 1.150 43 P CA 2.037 65.128 63.100 -0.015 0.000 0.800 43 P CB 0.449 32.119 31.700 -0.050 0.000 0.787 44 D N -4.794 115.578 120.400 -0.047 0.000 2.317 44 D HA -0.140 4.484 4.640 -0.027 0.000 0.211 44 D C 1.114 177.405 176.300 -0.016 0.000 0.966 44 D CA 1.637 55.616 54.000 -0.034 0.000 0.876 44 D CB -0.187 40.585 40.800 -0.047 0.000 0.927 44 D HN 0.372 8.669 8.370 -0.075 0.028 0.519 45 Q N -3.263 116.533 119.800 -0.008 0.000 2.352 45 Q HA -0.040 4.301 4.340 0.001 0.000 0.212 45 Q C -0.852 175.157 176.000 0.016 0.000 0.888 45 Q CA 0.715 56.520 55.803 0.004 0.000 0.934 45 Q CB 1.261 30.003 28.738 0.006 0.000 1.093 45 Q HN -0.643 7.451 8.270 -0.012 0.169 0.523 46 Q N -3.023 116.791 119.800 0.022 0.000 2.226 46 Q HA 0.361 4.836 4.340 0.039 -0.111 0.256 46 Q C -0.851 175.170 176.000 0.035 0.000 0.962 46 Q CA -1.347 54.478 55.803 0.037 0.000 0.887 46 Q CB 2.019 30.788 28.738 0.051 0.000 1.282 46 Q HN -0.739 7.382 8.270 0.016 0.160 0.449 47 R N -1.509 119.018 120.500 0.045 0.000 2.774 47 R HA 0.313 4.675 4.340 0.037 0.000 0.272 47 R C -1.861 174.477 176.300 0.064 0.000 1.000 47 R CA -1.283 54.842 56.100 0.043 0.000 0.906 47 R CB 4.304 34.621 30.300 0.028 0.000 1.227 47 R HN 0.306 8.609 8.270 0.054 0.000 0.468 48 L N -0.581 120.681 121.223 0.065 0.000 2.331 48 L HA 0.635 5.164 4.340 0.119 -0.117 0.275 48 L C -0.447 176.477 176.870 0.091 0.000 1.022 48 L CA -1.440 53.456 54.840 0.095 0.000 0.812 48 L CB 0.774 42.889 42.059 0.094 0.000 1.257 48 L HN 0.509 8.770 8.230 0.050 0.000 0.435 49 I N 0.512 121.154 120.570 0.120 0.000 2.569 49 I HA 0.302 4.700 4.170 0.088 -0.174 0.290 49 I C -2.519 173.700 176.117 0.170 0.000 1.088 49 I CA -0.085 61.267 61.300 0.088 0.000 1.047 49 I CB 4.452 42.420 38.000 -0.054 0.000 1.237 49 I HN 0.946 9.254 8.210 0.163 0.000 0.421 50 F N 7.049 127.011 119.950 0.020 0.000 2.496 50 F HA 0.465 5.026 4.527 0.056 0.000 0.341 50 F C -0.136 175.675 175.800 0.018 0.000 1.134 50 F CA -1.250 56.771 58.000 0.034 0.000 0.968 50 F CB 3.035 42.055 39.000 0.034 0.000 1.205 50 F HN 0.906 9.235 8.300 0.224 0.106 0.436 51 G N 5.989 114.651 108.800 -0.232 0.000 2.189 51 G HA2 -0.443 3.404 3.960 -0.189 0.000 0.267 51 G HA3 -0.443 3.505 3.960 -0.020 0.000 0.267 51 G C -0.001 174.879 174.900 -0.035 0.000 0.975 51 G CA 0.322 45.351 45.100 -0.118 0.000 0.644 51 G HN 0.559 8.606 8.290 -0.405 0.000 0.537 52 G N -2.959 105.825 108.800 -0.026 0.000 2.545 52 G HA2 -0.242 3.676 3.960 -0.071 0.000 0.195 52 G HA3 -0.242 3.705 3.960 -0.023 0.000 0.195 52 G C -0.880 174.018 174.900 -0.002 0.000 1.009 52 G CA -0.433 44.648 45.100 -0.031 0.000 0.703 52 G HN -0.055 8.128 8.290 -0.019 0.095 0.479 53 K N 1.729 122.156 120.400 0.045 0.000 2.118 53 K HA 0.274 4.609 4.320 0.025 0.000 0.267 53 K C -0.553 176.084 176.600 0.062 0.000 0.991 53 K CA -1.405 54.912 56.287 0.049 0.000 0.916 53 K CB 0.788 33.326 32.500 0.064 0.000 1.041 53 K HN -0.585 7.652 8.250 0.076 0.059 0.455 54 Q N 1.178 121.001 119.800 0.037 0.000 2.368 54 Q HA 0.355 4.934 4.340 0.047 -0.211 0.237 54 Q C 0.079 176.104 176.000 0.043 0.000 0.987 54 Q CA -0.019 55.807 55.803 0.038 0.000 0.896 54 Q CB 1.456 30.206 28.738 0.019 0.000 1.241 54 Q HN 0.225 8.509 8.270 0.025 0.000 0.485 55 L N 2.212 123.461 121.223 0.043 0.000 2.296 55 L HA 0.249 4.596 4.340 0.012 0.000 0.286 55 L C -0.173 176.702 176.870 0.007 0.000 1.023 55 L CA -1.181 53.672 54.840 0.023 0.000 0.812 55 L CB 0.645 42.723 42.059 0.032 0.000 1.223 55 L HN -0.182 8.077 8.230 0.049 0.000 0.421 56 E N 4.151 124.346 120.200 -0.008 0.000 2.766 56 E HA -0.162 4.184 4.350 -0.007 0.000 0.261 56 E C -0.072 176.518 176.600 -0.017 0.000 1.427 56 E CA 0.479 56.872 56.400 -0.013 0.000 1.085 56 E CB 0.373 30.060 29.700 -0.021 0.000 1.074 56 E HN 0.305 8.656 8.360 -0.015 0.000 0.651 57 D N -2.348 118.041 120.400 -0.019 0.000 2.269 57 D HA -0.133 4.499 4.640 -0.014 0.000 0.208 57 D C 0.219 176.500 176.300 -0.032 0.000 0.963 57 D CA 3.286 57.273 54.000 -0.020 0.000 0.864 57 D CB 0.115 40.903 40.800 -0.019 0.000 0.936 57 D HN 0.329 8.688 8.370 -0.018 0.000 0.505 58 S N -4.934 110.740 115.700 -0.043 0.000 2.559 58 S HA 0.007 4.439 4.470 -0.063 0.000 0.226 58 S C -0.964 173.583 174.600 -0.089 0.000 1.000 58 S CA -0.952 57.209 58.200 -0.065 0.000 0.948 58 S CB 0.319 63.480 63.200 -0.066 0.000 0.870 58 S HN -0.155 8.098 8.310 -0.039 0.033 0.497 59 N N 1.923 120.580 118.700 -0.072 0.000 2.895 59 N HA -0.104 4.567 4.740 -0.115 0.000 0.277 59 N C -1.245 174.210 175.510 -0.091 0.000 1.185 59 N CA 0.534 53.532 53.050 -0.087 0.000 1.106 59 N CB -1.566 36.886 38.487 -0.060 0.000 1.422 59 N HN -0.761 7.395 8.380 -0.051 0.193 0.521 60 A N 2.241 124.992 122.820 -0.115 0.000 2.597 60 A HA 0.087 4.344 4.320 -0.105 0.000 0.117 60 A C -0.314 177.210 177.584 -0.101 0.000 1.465 60 A CA 1.320 53.300 52.037 -0.094 0.000 2.326 60 A CB 0.178 19.148 19.000 -0.050 0.000 2.358 60 A HN -0.083 7.948 8.150 -0.145 0.032 1.040 61 M N 0.092 119.641 119.600 -0.085 0.000 2.081 61 M HA -0.165 4.310 4.480 -0.008 0.000 0.261 61 M C 2.766 178.972 176.300 -0.156 0.000 1.075 61 M CA 2.524 57.789 55.300 -0.057 0.000 1.133 61 M CB -1.122 31.459 32.600 -0.031 0.000 1.330 61 M HN 0.019 8.263 8.290 -0.076 0.000 0.414 62 S N -1.180 114.378 115.700 -0.237 0.000 2.400 62 S HA -0.289 3.942 4.470 -0.397 0.000 0.232 62 S C 1.419 175.396 174.600 -1.038 0.000 1.025 62 S CA 2.758 60.677 58.200 -0.467 0.000 0.993 62 S CB -0.404 62.629 63.200 -0.278 0.000 0.808 62 S HN -0.179 8.031 8.310 -0.166 0.000 0.478 63 D N -0.971 119.074 120.400 -0.592 0.000 2.263 63 D HA -0.196 4.161 4.640 -0.473 0.000 0.208 63 D C -0.354 175.696 176.300 -0.416 0.000 0.971 63 D CA 1.124 54.834 54.000 -0.483 0.000 0.867 63 D CB 0.549 41.211 40.800 -0.231 0.000 0.929 63 D HN -0.301 7.831 8.370 -0.361 0.021 0.492 64 Y N -7.128 113.158 120.300 -0.022 0.000 3.755 64 Y HA -0.360 4.237 4.550 -0.007 -0.051 0.230 64 Y C -0.545 175.329 175.900 -0.044 0.000 1.363 64 Y CA -0.272 57.815 58.100 -0.023 0.000 1.814 64 Y CB -3.633 34.814 38.460 -0.022 0.000 1.574 64 Y HN -0.100 7.770 8.280 -0.394 0.174 0.650 65 N N -1.484 117.222 118.700 0.011 0.000 2.143 65 N HA 0.124 4.858 4.740 -0.011 0.000 0.229 65 N C -1.045 174.446 175.510 -0.033 0.000 1.294 65 N CA 0.143 53.165 53.050 -0.047 0.000 0.883 65 N CB 1.898 40.277 38.487 -0.181 0.000 1.148 65 N HN -0.496 7.863 8.380 -0.035 0.000 0.511 66 V N 1.358 121.276 119.914 0.006 0.000 2.406 66 V HA -0.004 4.127 4.120 0.020 0.000 0.272 66 V C -1.703 174.419 176.094 0.047 0.000 1.043 66 V CA -0.764 61.551 62.300 0.026 0.000 0.915 66 V CB 0.473 32.315 31.823 0.031 0.000 0.988 66 V HN -0.398 7.805 8.190 0.022 0.000 0.466 67 Q N 5.673 125.504 119.800 0.052 0.000 2.572 67 Q HA 0.238 4.606 4.340 0.047 0.000 0.284 67 Q C -0.977 175.054 176.000 0.052 0.000 1.091 67 Q CA -1.586 54.249 55.803 0.053 0.000 0.840 67 Q CB 1.612 30.386 28.738 0.060 0.000 1.433 67 Q HN -0.150 8.154 8.270 0.057 0.000 0.471 68 K N -1.347 119.081 120.400 0.047 0.000 2.160 68 K HA -0.275 4.121 4.320 0.027 -0.060 0.206 68 K C -0.617 176.010 176.600 0.045 0.000 1.047 68 K CA 1.987 58.296 56.287 0.038 0.000 0.930 68 K CB 0.032 32.553 32.500 0.035 0.000 0.720 68 K HN 0.495 8.772 8.250 0.045 0.000 0.450 69 E N -5.870 114.380 120.200 0.082 0.000 2.551 69 E HA 0.189 4.717 4.350 0.120 -0.107 0.321 69 E C -1.681 175.026 176.600 0.179 0.000 0.975 69 E CA -0.917 55.569 56.400 0.143 0.000 0.784 69 E CB 1.180 30.991 29.700 0.184 0.000 1.493 69 E HN -0.897 7.638 8.360 0.081 -0.126 0.385 70 S N 3.660 119.475 115.700 0.192 0.000 2.501 70 S HA 0.341 4.926 4.470 0.191 0.000 0.301 70 S C -0.969 173.786 174.600 0.258 0.000 1.096 70 S CA -1.324 57.000 58.200 0.207 0.000 1.063 70 S CB 2.533 65.838 63.200 0.175 0.000 1.042 70 S HN 0.010 8.421 8.310 0.169 0.000 0.494 71 T N 3.783 118.472 114.554 0.224 0.000 2.728 71 T HA 0.068 4.527 4.350 0.182 0.000 0.296 71 T C -0.799 174.012 174.700 0.185 0.000 0.940 71 T CA -0.915 61.280 62.100 0.157 0.000 1.013 71 T CB 0.120 69.005 68.868 0.029 0.000 0.912 71 T HN 0.219 8.589 8.240 0.217 0.000 0.484 72 L N 6.089 127.427 121.223 0.191 0.000 2.370 72 L HA 0.361 4.849 4.340 0.246 0.000 0.266 72 L C -2.679 174.283 176.870 0.154 0.000 1.002 72 L CA -1.088 53.887 54.840 0.225 0.000 0.818 72 L CB 4.391 46.614 42.059 0.272 0.000 1.325 72 L HN 0.151 8.495 8.230 0.190 0.000 0.418 73 H N 4.730 123.832 119.070 0.055 0.000 2.552 73 H HA 0.170 4.739 4.556 0.022 0.000 0.311 73 H C -2.132 173.227 175.328 0.050 0.000 1.071 73 H CA -1.429 54.635 56.048 0.027 0.000 1.307 73 H CB 2.114 31.867 29.762 -0.015 0.000 1.416 73 H HN 0.097 8.521 8.280 0.239 0.000 0.464 74 L N 8.498 129.878 121.223 0.261 0.000 2.298 74 L HA 0.634 5.237 4.340 0.200 -0.144 0.284 74 L C -2.279 174.738 176.870 0.244 0.000 1.013 74 L CA -2.017 52.951 54.840 0.213 0.000 0.824 74 L CB 2.709 44.839 42.059 0.117 0.000 1.221 74 L HN 0.712 8.877 8.230 0.061 0.102 0.418 75 V N 4.143 124.178 119.914 0.202 0.000 2.357 75 V HA 0.433 4.655 4.120 0.170 0.000 0.284 75 V C -1.894 174.249 176.094 0.083 0.000 1.018 75 V CA -1.289 61.099 62.300 0.146 0.000 0.841 75 V CB 1.078 32.954 31.823 0.088 0.000 0.991 75 V HN 0.540 8.826 8.190 0.160 0.000 0.437 76 L N 5.209 126.475 121.223 0.071 0.000 2.346 76 L HA 0.443 4.811 4.340 0.046 0.000 0.276 76 L C 0.472 177.366 176.870 0.040 0.000 1.006 76 L CA -0.785 54.086 54.840 0.051 0.000 0.817 76 L CB 1.855 43.945 42.059 0.052 0.000 1.272 76 L HN 0.356 8.633 8.230 0.078 0.000 0.421 77 R N 3.540 124.059 120.500 0.030 0.000 4.017 77 R HA 0.107 4.462 4.340 0.025 0.000 0.272 77 R C -0.430 175.882 176.300 0.021 0.000 1.516 77 R CA -0.208 55.906 56.100 0.023 0.000 1.519 77 R CB -1.514 28.796 30.300 0.017 0.000 1.422 77 R HN -0.070 8.217 8.270 0.028 0.000 0.719 78 L N -1.588 119.650 121.223 0.024 0.000 2.049 78 L HA -0.084 4.268 4.340 0.021 0.000 0.203 78 L C 1.240 178.121 176.870 0.018 0.000 1.074 78 L CA -0.057 54.797 54.840 0.023 0.000 0.749 78 L CB 0.731 42.807 42.059 0.028 0.000 0.907 78 L HN -0.410 7.783 8.230 0.028 0.053 0.439 79 R N -2.655 117.856 120.500 0.018 0.000 3.770 79 R HA -0.189 4.160 4.340 0.015 0.000 0.305 79 R C -0.934 175.374 176.300 0.014 0.000 1.184 79 R CA -0.223 55.885 56.100 0.015 0.000 0.823 79 R CB -0.570 29.738 30.300 0.012 0.000 1.285 79 R HN 0.092 8.375 8.270 0.020 0.000 0.499 80 G N -2.288 106.521 108.800 0.016 0.000 3.448 80 G HA2 -0.182 3.787 3.960 0.015 0.000 0.685 80 G HA3 -0.182 3.786 3.960 0.013 0.000 0.685 80 G C -1.626 173.284 174.900 0.016 0.000 1.151 80 G CA -0.757 44.352 45.100 0.015 0.000 1.023 80 G HN -0.104 8.170 8.290 0.018 0.026 0.499 81 G N 1.364 110.176 108.800 0.019 0.000 2.364 81 G HA2 0.032 4.003 3.960 0.019 0.000 0.286 81 G HA3 0.032 4.006 3.960 0.024 0.000 0.286 81 G C -1.078 173.838 174.900 0.027 0.000 1.241 81 G CA -0.487 44.627 45.100 0.022 0.000 0.887 81 G HN -0.460 7.841 8.290 0.019 0.000 0.484 82 V N 0.000 119.935 119.914 0.034 0.000 2.409 82 V HA 0.000 4.140 4.120 0.033 0.000 0.244 82 V CA 0.000 62.325 62.300 0.041 0.000 1.235 82 V CB 0.000 31.860 31.823 0.062 0.000 1.184 82 V HN 0.000 8.211 8.190 0.035 0.000 0.556