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 2eot_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPASVPTTcc FNLANRKIPL QRLESYRRIT SGKcPQKAVI FKTKLAKDIc DATA SEQUENCE ADPKKKWVQD SMKYLDQKSP TPKP 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 3.983 3.960 0.039 0.000 0.000 1 G C 0.000 174.933 174.900 0.055 0.000 0.000 1 G CA 0.000 45.126 45.100 0.044 0.000 0.000 2 P HA 0.394 4.939 4.420 0.061 -0.089 0.215 2 P C -0.879 176.457 177.300 0.059 0.000 1.157 2 P CA 0.286 63.419 63.100 0.054 0.000 0.869 2 P CB 0.730 32.457 31.700 0.045 0.000 0.781 3 A N -4.076 118.778 122.820 0.056 0.000 2.347 3 A HA 0.326 4.699 4.320 0.088 0.000 0.301 3 A C -0.402 177.221 177.584 0.064 0.000 1.163 3 A CA -1.087 50.991 52.037 0.068 0.000 0.860 3 A CB 1.716 20.750 19.000 0.057 0.000 1.367 3 A HN -0.516 7.662 8.150 0.048 0.000 0.461 4 S N -1.994 113.747 115.700 0.069 0.000 3.325 4 S HA 0.086 4.580 4.470 0.040 0.000 0.254 4 S C 0.293 174.913 174.600 0.033 0.000 1.084 4 S CA 0.547 58.776 58.200 0.048 0.000 0.786 4 S CB 0.614 63.843 63.200 0.048 0.000 0.849 4 S HN 0.315 8.676 8.310 0.085 0.000 0.483 5 V N 0.284 120.220 119.914 0.037 0.000 4.905 5 V HA 0.161 4.294 4.120 0.021 0.000 0.134 5 V C -2.302 173.812 176.094 0.034 0.000 1.269 5 V CA 0.518 62.831 62.300 0.022 0.000 1.048 5 V CB -0.402 31.420 31.823 -0.002 0.000 1.229 5 V HN -0.400 7.824 8.190 0.057 0.000 0.644 6 P HA 0.115 4.562 4.420 0.046 0.000 0.275 6 P C -1.409 175.968 177.300 0.128 0.000 1.276 6 P CA -0.101 63.040 63.100 0.068 0.000 0.782 6 P CB -0.383 31.341 31.700 0.041 0.000 0.851 7 T N 4.747 119.353 114.554 0.086 0.000 2.863 7 T HA 0.116 4.518 4.350 0.085 0.000 0.299 7 T C -0.491 174.252 174.700 0.072 0.000 0.973 7 T CA 0.048 62.193 62.100 0.075 0.000 0.994 7 T CB -0.232 68.662 68.868 0.043 0.000 0.961 7 T HN 0.270 8.547 8.240 0.062 0.000 0.552 8 T N 4.237 118.844 114.554 0.089 0.000 3.631 8 T HA 0.067 4.434 4.350 0.028 0.000 0.264 8 T C -0.984 173.696 174.700 -0.034 0.000 0.974 8 T CA 0.604 62.734 62.100 0.051 0.000 1.143 8 T CB 1.448 70.384 68.868 0.113 0.000 1.149 8 T HN 0.018 8.328 8.240 0.117 0.000 0.410 9 c N 0.108 118.636 118.600 -0.120 0.000 3.288 9 c HA 0.165 4.609 4.570 -0.209 0.000 0.318 9 c C -0.902 172.840 174.090 -0.581 0.000 1.356 9 c CA -0.823 55.311 56.329 -0.325 0.000 1.359 9 c CB 2.214 44.495 42.510 -0.382 0.000 1.688 9 c HN 0.034 8.256 8.230 -0.014 0.000 0.467 10 c N 1.970 120.307 118.600 -0.438 0.000 2.703 10 c HA -0.004 4.465 4.570 -0.168 0.000 0.411 10 c C -0.295 173.412 174.090 -0.638 0.000 1.290 10 c CA 1.447 57.571 56.329 -0.342 0.000 2.054 10 c CB -0.457 41.948 42.510 -0.175 0.000 2.732 10 c HN 0.448 8.485 8.230 -0.322 0.000 0.650 11 F N -0.942 119.019 119.950 0.017 0.000 2.455 11 F HA 0.072 4.607 4.527 0.014 0.000 0.278 11 F C 0.406 176.223 175.800 0.029 0.000 0.887 11 F CA 0.773 58.784 58.000 0.018 0.000 1.104 11 F CB 1.179 40.188 39.000 0.015 0.000 0.949 11 F HN 0.431 8.783 8.300 0.087 0.000 0.750 12 N N 2.405 121.242 118.700 0.228 0.000 2.555 12 N HA 0.085 4.913 4.740 0.147 0.000 0.244 12 N C -0.747 174.840 175.510 0.128 0.000 1.114 12 N CA -0.575 52.567 53.050 0.153 0.000 0.963 12 N CB -0.256 38.309 38.487 0.129 0.000 1.276 12 N HN -0.101 8.428 8.380 0.248 0.000 0.510 13 L N 2.401 123.698 121.223 0.123 0.000 2.483 13 L HA -0.208 4.212 4.340 0.134 0.000 0.275 13 L C -0.078 176.908 176.870 0.193 0.000 1.220 13 L CA 0.254 55.181 54.840 0.144 0.000 0.833 13 L CB 0.420 42.556 42.059 0.128 0.000 1.102 13 L HN -0.336 7.966 8.230 0.119 0.000 0.490 14 A N 0.913 123.910 122.820 0.295 0.000 2.363 14 A HA 0.016 4.445 4.320 0.181 0.000 0.270 14 A C -1.192 176.594 177.584 0.338 0.000 1.121 14 A CA 0.035 52.252 52.037 0.301 0.000 0.800 14 A CB 1.274 20.506 19.000 0.386 0.000 1.052 14 A HN -0.077 8.277 8.150 0.341 0.000 0.493 15 N N 0.498 119.283 118.700 0.141 0.000 2.482 15 N HA -0.080 4.795 4.740 0.225 0.000 0.179 15 N C -0.001 175.459 175.510 -0.083 0.000 1.039 15 N CA 0.563 53.677 53.050 0.106 0.000 0.884 15 N CB 0.726 39.251 38.487 0.063 0.000 1.113 15 N HN 0.298 8.725 8.380 0.078 0.000 0.440 16 R N 1.431 121.811 120.500 -0.199 0.000 2.296 16 R HA -0.012 4.155 4.340 -0.288 0.000 0.323 16 R C -0.570 175.267 176.300 -0.771 0.000 1.067 16 R CA -0.636 55.256 56.100 -0.347 0.000 0.946 16 R CB -0.099 30.065 30.300 -0.226 0.000 0.991 16 R HN -0.235 7.962 8.270 -0.120 0.000 0.448 17 K N 4.263 124.101 120.400 -0.937 0.000 2.484 17 K HA -0.091 2.452 4.320 -2.961 0.000 0.280 17 K C -0.994 175.117 176.600 -0.814 0.000 1.013 17 K CA 0.102 55.550 56.287 -1.398 0.000 1.029 17 K CB 0.152 32.210 32.500 -0.738 0.000 0.902 17 K HN 0.215 8.094 8.250 -0.618 0.000 0.481 18 I N 4.224 124.315 120.570 -0.798 0.000 2.428 18 I HA 0.163 4.146 4.170 -0.310 0.000 0.289 18 I C -1.079 174.904 176.117 -0.224 0.000 1.019 18 I CA -3.021 58.062 61.300 -0.361 0.000 1.351 18 I CB 0.437 38.304 38.000 -0.222 0.000 1.412 18 I HN 0.110 7.599 8.210 -1.201 0.000 0.513 19 P HA 0.122 4.448 4.420 -0.156 0.000 0.276 19 P C -1.115 176.106 177.300 -0.131 0.000 1.252 19 P CA -1.006 62.008 63.100 -0.143 0.000 0.802 19 P CB 0.919 32.552 31.700 -0.112 0.000 1.035 20 L N -0.265 120.852 121.223 -0.177 0.000 2.127 20 L HA -0.188 4.088 4.340 -0.108 0.000 0.203 20 L C 2.424 179.274 176.870 -0.034 0.000 1.080 20 L CA 2.757 57.487 54.840 -0.184 0.000 0.768 20 L CB -0.347 41.364 42.059 -0.579 0.000 0.924 20 L HN -0.046 8.063 8.230 -0.200 0.000 0.444 21 Q N -0.539 119.228 119.800 -0.055 0.000 2.181 21 Q HA -0.327 4.029 4.340 0.026 0.000 0.205 21 Q C 1.036 177.043 176.000 0.013 0.000 0.980 21 Q CA 2.578 58.378 55.803 -0.005 0.000 0.862 21 Q CB -0.076 28.648 28.738 -0.024 0.000 0.905 21 Q HN 0.225 8.435 8.270 -0.100 0.000 0.429 22 R N -4.876 115.621 120.500 -0.004 0.000 2.280 22 R HA -0.024 4.325 4.340 0.015 0.000 0.195 22 R C -0.900 175.423 176.300 0.037 0.000 0.935 22 R CA -0.642 55.463 56.100 0.009 0.000 1.033 22 R CB -0.024 30.268 30.300 -0.013 0.000 0.964 22 R HN -0.163 8.065 8.270 -0.029 0.025 0.489 23 L N -1.820 119.433 121.223 0.051 0.000 2.426 23 L HA -0.237 4.280 4.340 0.100 -0.117 0.271 23 L C -0.220 176.723 176.870 0.122 0.000 1.169 23 L CA 1.488 56.387 54.840 0.098 0.000 0.836 23 L CB 0.475 42.602 42.059 0.113 0.000 1.112 23 L HN -0.508 7.554 8.230 0.034 0.188 0.465 24 E N 4.293 124.577 120.200 0.141 0.000 2.354 24 E HA 0.124 4.536 4.350 0.104 0.000 0.203 24 E C -0.541 176.152 176.600 0.154 0.000 0.841 24 E CA 0.336 56.810 56.400 0.124 0.000 1.046 24 E CB 3.487 33.247 29.700 0.100 0.000 1.040 24 E HN 0.927 9.283 8.360 0.166 0.103 0.504 25 S N -3.960 111.872 115.700 0.221 0.000 2.683 25 S HA 0.152 4.823 4.470 0.335 0.000 0.269 25 S C -2.519 172.355 174.600 0.456 0.000 1.165 25 S CA -0.317 58.062 58.200 0.297 0.000 0.840 25 S CB 1.777 65.082 63.200 0.176 0.000 1.169 25 S HN -0.363 8.088 8.310 0.235 0.000 0.490 26 Y N -3.892 116.490 120.300 0.138 0.000 2.581 26 Y HA 0.911 5.638 4.550 0.084 -0.126 0.337 26 Y C -2.096 173.782 175.900 -0.037 0.000 1.108 26 Y CA -1.302 56.848 58.100 0.083 0.000 1.033 26 Y CB 2.882 41.450 38.460 0.179 0.000 1.318 26 Y HN -0.081 8.459 8.280 0.433 0.000 0.459 27 R N 1.672 121.992 120.500 -0.301 0.000 2.538 27 R HA 0.382 4.412 4.340 -0.516 0.000 0.292 27 R C -2.058 174.061 176.300 -0.302 0.000 1.008 27 R CA -1.094 54.789 56.100 -0.361 0.000 0.896 27 R CB 4.222 34.400 30.300 -0.203 0.000 1.187 27 R HN 0.928 8.961 8.270 -0.193 0.122 0.440 28 R N 5.313 125.636 120.500 -0.294 0.000 2.604 28 R HA 0.374 4.710 4.340 -0.198 -0.115 0.287 28 R C -0.980 175.226 176.300 -0.157 0.000 0.970 28 R CA -0.587 55.393 56.100 -0.199 0.000 0.946 28 R CB 2.068 32.280 30.300 -0.146 0.000 1.127 28 R HN 0.294 8.353 8.270 -0.352 0.000 0.473 29 I N 4.339 124.827 120.570 -0.137 0.000 2.608 29 I HA 0.242 4.347 4.170 -0.107 0.000 0.295 29 I C -1.352 174.706 176.117 -0.099 0.000 1.049 29 I CA -0.443 60.788 61.300 -0.116 0.000 1.063 29 I CB 2.534 40.459 38.000 -0.124 0.000 1.248 29 I HN 0.546 8.671 8.210 -0.142 0.000 0.424 30 T N 2.877 117.383 114.554 -0.080 0.000 4.278 30 T HA 0.100 4.410 4.350 -0.068 0.000 0.319 30 T C -0.347 174.322 174.700 -0.050 0.000 0.904 30 T CA -0.447 61.614 62.100 -0.064 0.000 0.952 30 T CB -0.023 68.811 68.868 -0.056 0.000 1.093 30 T HN 0.230 8.424 8.240 -0.077 0.000 0.464 31 S N 1.416 117.085 115.700 -0.051 0.000 2.625 31 S HA 0.160 4.609 4.470 -0.035 0.000 0.258 31 S C 1.314 175.896 174.600 -0.030 0.000 1.256 31 S CA 0.270 58.447 58.200 -0.039 0.000 0.983 31 S CB 0.776 63.953 63.200 -0.038 0.000 1.032 31 S HN -0.417 7.856 8.310 -0.061 0.000 0.572 32 G N -0.443 108.344 108.800 -0.022 0.000 2.986 32 G HA2 0.125 4.076 3.960 -0.014 0.000 0.213 32 G HA3 0.125 4.078 3.960 -0.012 0.000 0.213 32 G C -0.097 174.798 174.900 -0.009 0.000 1.156 32 G CA 0.072 45.164 45.100 -0.014 0.000 0.763 32 G HN 0.285 8.563 8.290 -0.021 0.000 0.547 33 K N -1.047 119.347 120.400 -0.011 0.000 2.577 33 K HA 0.227 4.549 4.320 0.003 0.000 0.210 33 K C -1.372 175.229 176.600 0.001 0.000 1.048 33 K CA -0.614 55.671 56.287 -0.002 0.000 1.188 33 K CB -1.171 31.327 32.500 -0.003 0.000 0.910 33 K HN -0.211 7.986 8.250 -0.017 0.043 0.483 34 c N -1.072 117.524 118.600 -0.006 0.000 2.712 34 c HA 0.504 5.081 4.570 0.011 0.000 0.308 34 c C -1.664 172.432 174.090 0.010 0.000 1.201 34 c CA -3.033 53.291 56.329 -0.010 0.000 1.554 34 c CB 2.219 44.694 42.510 -0.058 0.000 2.117 34 c HN -0.332 7.793 8.230 -0.010 0.099 0.480 35 P HA 0.036 4.496 4.420 0.067 0.000 0.226 35 P C -1.031 176.297 177.300 0.046 0.000 1.161 35 P CA 0.795 63.947 63.100 0.086 0.000 0.804 35 P CB 0.575 32.405 31.700 0.216 0.000 0.829 36 Q N -2.144 117.636 119.800 -0.034 0.000 2.605 36 Q HA 0.249 4.573 4.340 -0.026 0.000 0.296 36 Q C -1.894 174.032 176.000 -0.123 0.000 1.056 36 Q CA -1.092 54.668 55.803 -0.071 0.000 0.778 36 Q CB 3.512 32.197 28.738 -0.089 0.000 1.497 36 Q HN -0.359 7.857 8.270 -0.090 0.000 0.443 37 K N -1.648 118.691 120.400 -0.102 0.000 2.378 37 K HA 0.379 4.624 4.320 -0.125 0.000 0.252 37 K C -1.844 174.689 176.600 -0.111 0.000 0.931 37 K CA -0.900 55.324 56.287 -0.106 0.000 0.794 37 K CB 1.886 34.343 32.500 -0.072 0.000 1.181 37 K HN 0.004 8.209 8.250 -0.076 0.000 0.425 38 A N 2.102 124.844 122.820 -0.130 0.000 2.483 38 A HA 0.737 4.991 4.320 -0.110 0.000 0.306 38 A C -2.916 174.575 177.584 -0.155 0.000 1.137 38 A CA -0.110 51.849 52.037 -0.130 0.000 0.626 38 A CB 2.477 21.398 19.000 -0.131 0.000 1.352 38 A HN -0.124 7.943 8.150 -0.139 0.000 0.508 39 V N -2.793 117.008 119.914 -0.189 0.000 2.919 39 V HA 0.504 4.581 4.120 -0.241 -0.102 0.316 39 V C -1.702 174.188 176.094 -0.340 0.000 1.077 39 V CA -1.688 60.442 62.300 -0.284 0.000 0.977 39 V CB 3.922 35.523 31.823 -0.369 0.000 1.039 39 V HN 0.707 8.694 8.190 -0.171 0.100 0.441 40 I N 0.431 120.765 120.570 -0.393 0.000 2.533 40 I HA 0.522 4.737 4.170 -0.178 -0.152 0.290 40 I C -1.248 174.686 176.117 -0.305 0.000 1.056 40 I CA -1.020 60.122 61.300 -0.264 0.000 1.057 40 I CB 2.912 40.839 38.000 -0.121 0.000 1.240 40 I HN 0.794 8.665 8.210 -0.386 0.108 0.423 41 F N 7.005 127.057 119.950 0.170 0.000 2.470 41 F HA 0.515 5.189 4.527 0.244 0.000 0.329 41 F C -0.818 175.070 175.800 0.147 0.000 1.072 41 F CA -1.876 56.245 58.000 0.202 0.000 0.989 41 F CB 3.541 42.691 39.000 0.249 0.000 1.193 41 F HN 1.027 9.322 8.300 0.153 0.097 0.481 42 K N 0.753 121.378 120.400 0.373 0.000 2.426 42 K HA 0.855 5.459 4.320 0.184 -0.173 0.254 42 K C -0.139 176.573 176.600 0.186 0.000 0.936 42 K CA -1.460 54.958 56.287 0.219 0.000 0.801 42 K CB 3.222 35.818 32.500 0.159 0.000 1.139 42 K HN 0.891 9.423 8.250 0.470 0.000 0.424 43 T N 2.810 117.443 114.554 0.131 0.000 2.865 43 T HA 0.478 5.005 4.350 0.094 -0.120 0.302 43 T C 0.794 175.538 174.700 0.073 0.000 1.078 43 T CA -1.536 60.618 62.100 0.090 0.000 0.942 43 T CB 1.354 70.257 68.868 0.058 0.000 1.387 43 T HN 0.217 8.530 8.240 0.121 0.000 0.557 44 K N -0.046 120.385 120.400 0.052 0.000 2.577 44 K HA 0.121 4.471 4.320 0.050 0.000 0.210 44 K C -0.259 176.362 176.600 0.033 0.000 1.048 44 K CA -0.439 55.874 56.287 0.043 0.000 1.188 44 K CB -0.674 31.847 32.500 0.036 0.000 0.910 44 K HN 0.104 8.379 8.250 0.042 0.000 0.483 45 L N -1.451 119.793 121.223 0.035 0.000 3.168 45 L HA 0.209 4.563 4.340 0.023 0.000 0.277 45 L C -1.033 175.856 176.870 0.030 0.000 1.245 45 L CA -0.556 54.300 54.840 0.028 0.000 1.035 45 L CB 0.626 42.698 42.059 0.022 0.000 1.399 45 L HN -0.611 7.545 8.230 0.043 0.100 0.580 46 A N -2.487 120.355 122.820 0.036 0.000 2.869 46 A HA -0.386 3.957 4.320 0.039 0.000 0.280 46 A C -1.291 176.316 177.584 0.038 0.000 1.458 46 A CA 1.514 53.572 52.037 0.036 0.000 0.776 46 A CB -1.561 17.456 19.000 0.027 0.000 1.028 46 A HN 0.212 8.324 8.150 0.041 0.062 0.547 47 K N -1.769 118.660 120.400 0.048 0.000 2.426 47 K HA 0.282 4.629 4.320 0.045 0.000 0.251 47 K C -1.915 174.728 176.600 0.072 0.000 0.941 47 K CA -1.533 54.785 56.287 0.052 0.000 0.808 47 K CB 2.491 35.018 32.500 0.045 0.000 1.265 47 K HN -0.200 8.069 8.250 0.053 0.013 0.432 48 D N 1.435 121.878 120.400 0.072 0.000 2.342 48 D HA 0.814 5.687 4.640 0.120 -0.161 0.243 48 D C -0.912 175.449 176.300 0.101 0.000 1.019 48 D CA -1.074 52.981 54.000 0.092 0.000 0.864 48 D CB 2.717 43.555 40.800 0.064 0.000 1.315 48 D HN 0.092 8.497 8.370 0.059 0.000 0.468 49 I N -0.805 119.852 120.570 0.146 0.000 2.828 49 I HA 0.303 4.546 4.170 0.120 0.000 0.302 49 I C -1.126 175.093 176.117 0.171 0.000 1.101 49 I CA -2.835 58.562 61.300 0.161 0.000 1.031 49 I CB 4.160 42.279 38.000 0.198 0.000 1.231 49 I HN 0.950 9.159 8.210 0.180 0.108 0.427 50 c N 2.650 121.340 118.600 0.150 0.000 2.534 50 c HA 0.417 5.101 4.570 0.033 -0.094 0.385 50 c C -0.497 173.720 174.090 0.212 0.000 1.264 50 c CA -0.159 56.235 56.329 0.108 0.000 2.342 50 c CB 0.477 43.030 42.510 0.072 0.000 2.564 50 c HN 0.727 9.043 8.230 0.142 0.000 0.603 51 A N 1.533 124.410 122.820 0.094 0.000 2.540 51 A HA 0.365 4.836 4.320 0.251 0.000 0.297 51 A C -3.230 174.314 177.584 -0.067 0.000 1.056 51 A CA -0.261 51.846 52.037 0.117 0.000 0.700 51 A CB 3.224 22.370 19.000 0.243 0.000 1.280 51 A HN 1.005 9.141 8.150 -0.024 0.000 0.398 52 D N 1.491 121.845 120.400 -0.076 0.000 2.253 52 D HA 0.319 4.904 4.640 -0.091 0.000 0.249 52 D C -0.713 175.497 176.300 -0.151 0.000 1.049 52 D CA -2.893 51.048 54.000 -0.097 0.000 0.929 52 D CB 0.962 41.732 40.800 -0.050 0.000 1.176 52 D HN 0.233 8.575 8.370 -0.046 0.000 0.437 53 P HA 0.049 4.402 4.420 -0.112 0.000 0.255 53 P C -1.146 176.095 177.300 -0.098 0.000 1.301 53 P CA -0.101 62.938 63.100 -0.102 0.000 0.817 53 P CB -0.257 31.402 31.700 -0.067 0.000 1.259 54 K N -3.611 116.726 120.400 -0.104 0.000 2.455 54 K HA 0.121 4.402 4.320 -0.066 0.000 0.206 54 K C -0.102 176.437 176.600 -0.102 0.000 1.027 54 K CA -0.498 55.742 56.287 -0.078 0.000 1.113 54 K CB -0.103 32.371 32.500 -0.044 0.000 0.850 54 K HN -0.498 7.727 8.250 -0.110 -0.042 0.503 55 K N -0.418 119.862 120.400 -0.200 0.000 2.210 55 K HA 0.194 4.442 4.320 -0.120 0.000 0.236 55 K C 0.322 176.782 176.600 -0.234 0.000 1.016 55 K CA -0.812 55.319 56.287 -0.261 0.000 0.913 55 K CB 1.665 33.791 32.500 -0.623 0.000 1.141 55 K HN -0.769 7.266 8.250 -0.245 0.068 0.462 56 K N -0.424 119.895 120.400 -0.135 0.000 2.211 56 K HA -0.021 4.268 4.320 -0.050 0.000 0.201 56 K C 1.562 178.151 176.600 -0.018 0.000 1.052 56 K CA 2.432 58.697 56.287 -0.036 0.000 0.973 56 K CB -0.008 32.526 32.500 0.056 0.000 0.766 56 K HN 0.557 8.774 8.250 -0.056 0.000 0.466 57 W N -1.652 119.636 121.300 -0.020 0.000 2.640 57 W HA 0.089 4.697 4.660 -0.085 0.000 0.268 57 W C 0.570 177.043 176.519 -0.076 0.000 1.263 57 W CA 2.035 59.340 57.345 -0.068 0.000 1.344 57 W CB -0.795 28.614 29.460 -0.084 0.000 1.093 57 W HN -0.173 7.944 8.180 -0.105 0.000 0.603 58 V N 2.022 121.402 119.914 -0.891 0.000 2.407 58 V HA -0.414 3.437 4.120 -0.448 0.000 0.245 58 V C 2.072 178.078 176.094 -0.146 0.000 1.041 58 V CA 2.801 64.741 62.300 -0.601 0.000 1.040 58 V CB -0.662 30.706 31.823 -0.757 0.000 0.671 58 V HN -0.604 6.810 8.190 -1.294 0.000 0.455 59 Q N 0.408 120.102 119.800 -0.176 0.000 2.050 59 Q HA -0.364 3.951 4.340 -0.041 0.000 0.202 59 Q C 1.740 177.721 176.000 -0.031 0.000 0.980 59 Q CA 4.013 59.773 55.803 -0.071 0.000 0.840 59 Q CB -0.523 28.173 28.738 -0.071 0.000 0.898 59 Q HN -0.434 7.673 8.270 -0.272 0.000 0.424 60 D N -1.733 118.646 120.400 -0.036 0.000 2.144 60 D HA -0.193 4.451 4.640 0.007 0.000 0.200 60 D C 2.581 178.884 176.300 0.005 0.000 0.978 60 D CA 3.117 57.112 54.000 -0.008 0.000 0.833 60 D CB -0.184 40.608 40.800 -0.012 0.000 0.961 60 D HN -0.542 7.794 8.370 -0.058 0.000 0.470 61 S N 0.787 116.458 115.700 -0.048 0.000 2.348 61 S HA -0.266 4.166 4.470 -0.062 0.000 0.221 61 S C 1.775 176.357 174.600 -0.030 0.000 1.033 61 S CA 3.845 61.975 58.200 -0.116 0.000 1.010 61 S CB 0.057 62.924 63.200 -0.555 0.000 0.891 61 S HN -0.235 7.830 8.310 -0.069 0.204 0.442 62 M N 1.946 121.579 119.600 0.054 0.000 2.117 62 M HA -0.425 3.799 4.480 -0.426 0.000 0.262 62 M C 1.665 177.876 176.300 -0.148 0.000 1.065 62 M CA 3.950 59.189 55.300 -0.100 0.000 1.114 62 M CB 0.024 32.662 32.600 0.064 0.000 1.361 62 M HN 0.618 8.858 8.290 0.119 0.122 0.408 63 K N -2.146 118.236 120.400 -0.030 0.000 2.097 63 K HA -0.385 3.927 4.320 -0.013 0.000 0.206 63 K C 2.346 178.949 176.600 0.006 0.000 1.049 63 K CA 3.510 59.793 56.287 -0.006 0.000 0.933 63 K CB -0.192 32.320 32.500 0.019 0.000 0.717 63 K HN 0.299 8.437 8.250 -0.003 0.110 0.442 64 Y N 1.765 121.999 120.300 -0.109 0.000 2.114 64 Y HA -0.348 4.164 4.550 -0.064 0.000 0.284 64 Y C 1.678 177.513 175.900 -0.108 0.000 1.143 64 Y CA 3.160 61.202 58.100 -0.096 0.000 1.135 64 Y CB -0.248 38.151 38.460 -0.102 0.000 0.980 64 Y HN 0.135 8.266 8.280 0.114 0.217 0.499 65 L N -1.752 119.272 121.223 -0.331 0.000 2.056 65 L HA -0.502 3.552 4.340 -0.476 0.000 0.207 65 L C 2.525 179.257 176.870 -0.229 0.000 1.078 65 L CA 3.288 57.887 54.840 -0.402 0.000 0.749 65 L CB -0.543 41.173 42.059 -0.571 0.000 0.901 65 L HN 0.338 8.455 8.230 -0.187 0.000 0.433 66 D N -2.760 117.528 120.400 -0.186 0.000 2.178 66 D HA -0.264 4.428 4.640 0.087 0.000 0.201 66 D C 1.360 177.635 176.300 -0.042 0.000 0.980 66 D CA 3.070 57.060 54.000 -0.017 0.000 0.842 66 D CB -0.176 40.636 40.800 0.020 0.000 0.948 66 D HN 0.232 8.324 8.370 -0.275 0.113 0.472 67 Q N -1.269 118.478 119.800 -0.089 0.000 2.089 67 Q HA -0.173 4.144 4.340 -0.038 0.000 0.195 67 Q C 1.439 177.370 176.000 -0.116 0.000 0.963 67 Q CA 1.889 57.649 55.803 -0.072 0.000 0.834 67 Q CB 0.612 29.327 28.738 -0.038 0.000 0.906 67 Q HN -0.080 7.899 8.270 -0.118 0.221 0.452 68 K N -2.546 117.706 120.400 -0.247 0.000 2.148 68 K HA -0.146 4.062 4.320 -0.185 0.000 0.204 68 K C 0.901 177.409 176.600 -0.152 0.000 1.050 68 K CA 1.017 57.143 56.287 -0.269 0.000 0.942 68 K CB 0.318 32.478 32.500 -0.565 0.000 0.724 68 K HN 0.239 8.155 8.250 -0.353 0.123 0.446 69 S N -0.150 115.479 115.700 -0.118 0.000 2.568 69 S HA -0.028 4.421 4.470 -0.034 0.000 0.282 69 S C -0.644 173.942 174.600 -0.023 0.000 1.338 69 S CA -0.798 57.379 58.200 -0.037 0.000 1.045 69 S CB 0.908 64.125 63.200 0.029 0.000 0.873 69 S HN -0.111 7.978 8.310 -0.148 0.132 0.516 70 P HA 0.199 4.612 4.420 -0.012 0.000 0.214 70 P C -0.659 176.641 177.300 -0.000 0.000 1.163 70 P CA 0.749 63.844 63.100 -0.008 0.000 0.881 70 P CB 0.601 32.298 31.700 -0.006 0.000 0.775 71 T N -2.012 112.545 114.554 0.004 0.000 3.003 71 T HA 0.288 4.643 4.350 0.008 0.000 0.354 71 T C -2.552 172.151 174.700 0.005 0.000 1.651 71 T CA -1.548 60.556 62.100 0.005 0.000 1.103 71 T CB 0.549 69.417 68.868 0.001 0.000 1.450 71 T HN -0.468 7.775 8.240 0.005 0.000 0.484 72 P HA 0.490 4.907 4.420 -0.006 0.000 0.279 72 P C -1.738 175.556 177.300 -0.009 0.000 1.276 72 P CA -0.397 62.700 63.100 -0.006 0.000 0.801 72 P CB 1.946 33.639 31.700 -0.011 0.000 1.127 73 K N -3.823 116.569 120.400 -0.014 0.000 2.602 73 K HA 0.093 4.406 4.320 -0.012 0.000 0.197 73 K C -2.067 174.523 176.600 -0.016 0.000 2.527 73 K CA 0.030 56.310 56.287 -0.012 0.000 1.397 73 K CB -0.765 31.730 32.500 -0.008 0.000 2.793 73 K HN 0.129 8.368 8.250 -0.018 0.000 0.447 74 P HA 0.000 4.410 4.420 -0.016 0.000 0.000 74 P CA 0.000 63.089 63.100 -0.019 0.000 0.000 74 P CB 0.000 31.691 31.700 -0.016 0.000 0.000