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 1eot_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 3.963 3.960 0.006 0.000 0.000 1 G C 0.000 174.905 174.900 0.008 0.000 0.000 1 G CA 0.000 45.104 45.100 0.006 0.000 0.000 2 P HA 0.165 4.592 4.420 0.011 0.000 0.281 2 P C -0.416 176.888 177.300 0.008 0.000 1.249 2 P CA -0.723 62.383 63.100 0.009 0.000 0.810 2 P CB 1.352 33.057 31.700 0.009 0.000 1.008 3 A N 1.884 124.710 122.820 0.010 0.000 2.897 3 A HA -0.021 4.303 4.320 0.007 0.000 0.287 3 A C 0.541 178.129 177.584 0.005 0.000 1.748 3 A CA 0.094 52.136 52.037 0.008 0.000 1.397 3 A CB -1.000 18.007 19.000 0.011 0.000 1.049 3 A HN 0.289 8.446 8.150 0.012 0.000 0.592 4 S N 0.834 116.537 115.700 0.004 0.000 4.157 4 S HA -0.412 4.059 4.470 0.001 0.000 0.521 4 S C -0.774 173.826 174.600 0.001 0.000 1.858 4 S CA 2.306 60.507 58.200 0.001 0.000 4.242 4 S CB -0.403 62.797 63.200 -0.000 0.000 0.300 4 S HN 0.318 8.610 8.310 0.004 0.021 0.454 5 V N 3.205 123.119 119.914 -0.000 0.000 2.628 5 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 5 V C -1.932 174.163 176.094 0.002 0.000 1.045 5 V CA -3.264 59.035 62.300 -0.001 0.000 0.905 5 V CB 1.957 33.776 31.823 -0.006 0.000 0.997 5 V HN -0.402 7.765 8.190 -0.000 0.023 0.436 6 P HA 0.340 4.767 4.420 0.012 0.000 0.218 6 P C -1.345 175.959 177.300 0.005 0.000 1.793 6 P CA -0.382 62.723 63.100 0.008 0.000 0.941 6 P CB -1.698 30.009 31.700 0.011 0.000 1.919 7 T N 0.077 114.631 114.554 -0.001 0.000 3.291 7 T HA 0.292 4.636 4.350 -0.010 0.000 0.344 7 T C -1.249 173.436 174.700 -0.024 0.000 1.293 7 T CA -0.592 61.500 62.100 -0.014 0.000 1.108 7 T CB 1.204 70.059 68.868 -0.021 0.000 1.231 7 T HN -0.279 7.877 8.240 -0.001 0.084 0.474 8 T N 6.458 120.989 114.554 -0.039 0.000 3.469 8 T HA 0.239 4.561 4.350 -0.047 0.000 0.242 8 T C -0.940 173.684 174.700 -0.126 0.000 0.994 8 T CA 0.548 62.616 62.100 -0.054 0.000 1.152 8 T CB 1.212 70.074 68.868 -0.011 0.000 1.205 8 T HN 0.073 8.288 8.240 -0.042 0.000 0.372 9 c N 2.002 120.478 118.600 -0.207 0.000 2.802 9 c HA 0.193 4.560 4.570 -0.339 0.000 0.307 9 c C -0.071 173.736 174.090 -0.472 0.000 1.222 9 c CA -0.828 55.235 56.329 -0.444 0.000 1.580 9 c CB 2.157 44.161 42.510 -0.844 0.000 2.119 9 c HN -0.179 7.967 8.230 -0.140 0.000 0.479 10 c N 3.666 122.010 118.600 -0.427 0.000 2.183 10 c HA 0.179 4.662 4.570 -0.144 0.000 0.409 10 c C -0.438 173.513 174.090 -0.232 0.000 1.022 10 c CA -0.236 55.948 56.329 -0.240 0.000 1.367 10 c CB -2.829 39.597 42.510 -0.140 0.000 1.650 10 c HN 0.586 8.570 8.230 -0.410 0.000 0.499 11 F N 1.672 121.631 119.950 0.015 0.000 2.335 11 F HA -0.101 4.435 4.527 0.014 0.000 0.296 11 F C 1.081 176.898 175.800 0.029 0.000 1.091 11 F CA 0.770 58.781 58.000 0.018 0.000 1.399 11 F CB 0.560 39.569 39.000 0.014 0.000 1.067 11 F HN -0.532 7.715 8.300 -0.090 0.000 0.520 12 N N 1.452 120.277 118.700 0.207 0.000 3.124 12 N HA -0.023 4.805 4.740 0.147 0.000 0.284 12 N C -1.019 174.566 175.510 0.126 0.000 1.209 12 N CA -0.746 52.391 53.050 0.146 0.000 1.149 12 N CB -0.981 37.577 38.487 0.118 0.000 1.434 12 N HN -0.119 8.372 8.380 0.185 0.000 0.529 13 L N 1.070 122.373 121.223 0.133 0.000 2.490 13 L HA -0.239 4.185 4.340 0.139 0.000 0.274 13 L C -0.109 176.878 176.870 0.195 0.000 1.201 13 L CA 0.323 55.253 54.840 0.150 0.000 0.869 13 L CB 0.274 42.414 42.059 0.134 0.000 1.123 13 L HN -0.575 7.696 8.230 0.140 0.043 0.484 14 A N 2.903 125.894 122.820 0.285 0.000 2.440 14 A HA -0.039 4.386 4.320 0.174 0.000 0.251 14 A C -0.691 177.102 177.584 0.349 0.000 1.089 14 A CA 0.202 52.413 52.037 0.289 0.000 0.779 14 A CB 1.067 20.273 19.000 0.344 0.000 1.022 14 A HN -0.138 8.104 8.150 0.321 0.101 0.492 15 N N 0.970 119.768 118.700 0.163 0.000 2.368 15 N HA -0.086 4.807 4.740 0.255 0.000 0.178 15 N C 0.661 176.166 175.510 -0.009 0.000 1.021 15 N CA 1.366 54.503 53.050 0.145 0.000 0.875 15 N CB 0.388 38.920 38.487 0.076 0.000 1.020 15 N HN 0.346 8.781 8.380 0.091 0.000 0.433 16 R N -0.485 119.902 120.500 -0.189 0.000 2.707 16 R HA -0.039 4.116 4.340 -0.308 0.000 0.270 16 R C -0.642 175.040 176.300 -1.030 0.000 1.083 16 R CA 0.102 55.960 56.100 -0.403 0.000 1.182 16 R CB 0.647 30.773 30.300 -0.290 0.000 1.084 16 R HN -0.307 7.892 8.270 -0.118 0.000 0.528 17 K N -0.074 119.713 120.400 -1.021 0.000 2.185 17 K HA 0.160 2.619 4.320 -3.103 0.000 0.269 17 K C -0.806 175.324 176.600 -0.783 0.000 0.987 17 K CA -0.837 54.589 56.287 -1.436 0.000 0.865 17 K CB 0.353 32.445 32.500 -0.680 0.000 1.090 17 K HN 0.127 8.012 8.250 -0.608 0.000 0.450 18 I N 3.390 123.542 120.570 -0.697 0.000 2.428 18 I HA 0.348 4.343 4.170 -0.292 0.000 0.289 18 I C -1.050 174.945 176.117 -0.204 0.000 1.019 18 I CA -3.021 58.087 61.300 -0.320 0.000 1.351 18 I CB 0.238 38.124 38.000 -0.190 0.000 1.412 18 I HN 0.357 8.014 8.210 -0.922 0.000 0.513 19 P HA 0.178 4.502 4.420 -0.159 0.000 0.276 19 P C -1.208 176.002 177.300 -0.149 0.000 1.252 19 P CA -0.934 62.078 63.100 -0.147 0.000 0.802 19 P CB 1.115 32.745 31.700 -0.115 0.000 1.035 20 L N -0.277 120.823 121.223 -0.204 0.000 2.127 20 L HA -0.172 4.072 4.340 -0.161 0.000 0.203 20 L C 2.936 179.768 176.870 -0.064 0.000 1.080 20 L CA 2.632 57.331 54.840 -0.234 0.000 0.768 20 L CB -0.188 41.472 42.059 -0.666 0.000 0.924 20 L HN -0.070 8.026 8.230 -0.223 0.000 0.444 21 Q N -0.634 119.122 119.800 -0.074 0.000 2.181 21 Q HA -0.288 4.061 4.340 0.014 0.000 0.205 21 Q C 1.186 177.188 176.000 0.004 0.000 0.980 21 Q CA 2.469 58.262 55.803 -0.017 0.000 0.862 21 Q CB -0.090 28.630 28.738 -0.031 0.000 0.905 21 Q HN 0.231 8.431 8.270 -0.116 0.000 0.429 22 R N -4.161 116.331 120.500 -0.013 0.000 2.280 22 R HA -0.043 4.303 4.340 0.010 0.000 0.195 22 R C -0.917 175.400 176.300 0.029 0.000 0.935 22 R CA -0.369 55.732 56.100 0.002 0.000 1.033 22 R CB 0.241 30.530 30.300 -0.018 0.000 0.964 22 R HN -0.219 8.003 8.270 -0.040 0.024 0.489 23 L N -2.074 119.172 121.223 0.039 0.000 2.439 23 L HA -0.222 4.299 4.340 0.087 -0.129 0.269 23 L C -0.399 176.541 176.870 0.117 0.000 1.179 23 L CA 1.409 56.300 54.840 0.085 0.000 0.828 23 L CB 0.577 42.691 42.059 0.093 0.000 1.106 23 L HN -0.523 7.527 8.230 0.019 0.191 0.467 24 E N 2.773 123.055 120.200 0.138 0.000 2.354 24 E HA 0.129 4.542 4.350 0.105 0.000 0.203 24 E C -0.359 176.335 176.600 0.156 0.000 0.841 24 E CA 0.028 56.503 56.400 0.124 0.000 1.046 24 E CB 2.945 32.705 29.700 0.100 0.000 1.040 24 E HN 0.967 9.317 8.360 0.161 0.107 0.504 25 S N -3.275 112.559 115.700 0.223 0.000 2.669 25 S HA 0.263 4.936 4.470 0.339 0.000 0.266 25 S C -3.026 171.858 174.600 0.474 0.000 1.149 25 S CA -0.257 58.127 58.200 0.306 0.000 0.842 25 S CB 1.734 65.046 63.200 0.187 0.000 1.160 25 S HN -0.374 8.077 8.310 0.235 0.000 0.487 26 Y N -3.064 117.328 120.300 0.153 0.000 2.581 26 Y HA 0.744 5.470 4.550 0.126 -0.100 0.337 26 Y C -2.375 173.515 175.900 -0.016 0.000 1.108 26 Y CA -1.657 56.512 58.100 0.114 0.000 1.033 26 Y CB 2.431 41.022 38.460 0.217 0.000 1.318 26 Y HN -0.055 8.491 8.280 0.444 0.000 0.459 27 R N 2.386 122.732 120.500 -0.258 0.000 2.422 27 R HA 0.365 4.430 4.340 -0.457 0.000 0.307 27 R C -1.102 175.018 176.300 -0.301 0.000 1.004 27 R CA -1.766 54.136 56.100 -0.330 0.000 0.882 27 R CB 2.139 32.331 30.300 -0.180 0.000 1.164 27 R HN 0.888 8.936 8.270 -0.143 0.136 0.489 28 R N 5.834 126.131 120.500 -0.339 0.000 2.490 28 R HA -0.065 4.160 4.340 -0.191 0.000 0.278 28 R C -0.714 175.487 176.300 -0.165 0.000 1.069 28 R CA 0.386 56.361 56.100 -0.207 0.000 1.080 28 R CB 1.060 31.273 30.300 -0.145 0.000 1.030 28 R HN 0.362 8.350 8.270 -0.471 0.000 0.491 29 I N 5.242 125.729 120.570 -0.137 0.000 2.433 29 I HA 0.238 4.339 4.170 -0.115 0.000 0.292 29 I C -0.931 175.130 176.117 -0.094 0.000 1.001 29 I CA -0.279 60.950 61.300 -0.119 0.000 1.119 29 I CB 1.798 39.718 38.000 -0.133 0.000 1.289 29 I HN 0.961 8.991 8.210 -0.136 0.098 0.438 30 T N 3.730 118.236 114.554 -0.080 0.000 4.278 30 T HA 0.112 4.426 4.350 -0.059 0.000 0.319 30 T C -0.956 173.713 174.700 -0.051 0.000 0.904 30 T CA 0.297 62.361 62.100 -0.061 0.000 0.952 30 T CB 0.346 69.183 68.868 -0.052 0.000 1.093 30 T HN 0.345 8.536 8.240 -0.082 0.000 0.464 31 S N 1.448 117.115 115.700 -0.055 0.000 2.640 31 S HA 0.228 4.673 4.470 -0.040 0.000 0.262 31 S C 0.987 175.567 174.600 -0.034 0.000 1.232 31 S CA -0.115 58.058 58.200 -0.044 0.000 0.988 31 S CB 0.891 64.063 63.200 -0.047 0.000 1.034 31 S HN -0.441 7.829 8.310 -0.067 0.000 0.569 32 G N -0.359 108.425 108.800 -0.026 0.000 3.820 32 G HA2 0.124 4.074 3.960 -0.016 0.000 0.293 32 G HA3 0.124 4.075 3.960 -0.014 0.000 0.293 32 G C -0.883 174.009 174.900 -0.012 0.000 1.152 32 G CA -0.045 45.045 45.100 -0.017 0.000 0.921 32 G HN 0.372 8.646 8.290 -0.026 0.000 0.544 33 K N -1.308 119.081 120.400 -0.018 0.000 2.380 33 K HA 0.097 4.416 4.320 -0.001 0.000 0.200 33 K C 0.124 176.721 176.600 -0.004 0.000 1.201 33 K CA 0.501 56.782 56.287 -0.010 0.000 0.916 33 K CB 0.799 33.290 32.500 -0.016 0.000 1.187 33 K HN -0.055 8.091 8.250 -0.028 0.088 0.498 34 c N 1.225 119.808 118.600 -0.029 0.000 2.604 34 c HA 0.329 4.887 4.570 -0.019 0.000 0.396 34 c C -0.069 174.023 174.090 0.004 0.000 1.282 34 c CA -1.806 54.498 56.329 -0.041 0.000 2.292 34 c CB -0.355 42.079 42.510 -0.126 0.000 2.633 34 c HN -0.026 8.178 8.230 -0.043 0.000 0.620 35 P HA -0.020 4.439 4.420 0.065 0.000 0.226 35 P C -1.328 176.010 177.300 0.063 0.000 1.161 35 P CA 1.082 64.237 63.100 0.093 0.000 0.804 35 P CB 0.474 32.289 31.700 0.192 0.000 0.829 36 Q N -0.778 119.044 119.800 0.036 0.000 2.305 36 Q HA 0.211 4.560 4.340 0.014 0.000 0.271 36 Q C -1.132 174.835 176.000 -0.055 0.000 1.046 36 Q CA -1.193 54.616 55.803 0.010 0.000 0.798 36 Q CB 1.579 30.352 28.738 0.060 0.000 1.286 36 Q HN -0.445 7.827 8.270 0.004 0.000 0.435 37 K N 3.720 124.092 120.400 -0.047 0.000 2.319 37 K HA 0.107 4.375 4.320 -0.086 0.000 0.265 37 K C -0.745 175.806 176.600 -0.083 0.000 1.000 37 K CA 0.091 56.336 56.287 -0.069 0.000 0.943 37 K CB 0.350 32.819 32.500 -0.052 0.000 0.950 37 K HN 0.328 8.562 8.250 -0.027 0.000 0.485 38 A N -0.193 122.563 122.820 -0.107 0.000 2.515 38 A HA 0.264 4.522 4.320 -0.102 0.000 0.299 38 A C -3.059 174.436 177.584 -0.148 0.000 1.179 38 A CA -0.356 51.609 52.037 -0.120 0.000 0.656 38 A CB 2.756 21.678 19.000 -0.130 0.000 1.306 38 A HN -0.272 7.811 8.150 -0.113 0.000 0.459 39 V N -2.780 117.018 119.914 -0.192 0.000 3.001 39 V HA 0.461 4.537 4.120 -0.235 -0.097 0.314 39 V C -1.667 174.213 176.094 -0.356 0.000 1.099 39 V CA -1.768 60.359 62.300 -0.288 0.000 0.989 39 V CB 4.466 36.064 31.823 -0.376 0.000 1.040 39 V HN 0.611 8.694 8.190 -0.178 0.000 0.434 40 I N -0.015 120.314 120.570 -0.401 0.000 2.545 40 I HA 0.619 4.826 4.170 -0.203 -0.159 0.292 40 I C -0.994 174.929 176.117 -0.323 0.000 1.040 40 I CA -1.390 59.742 61.300 -0.279 0.000 1.068 40 I CB 3.266 41.188 38.000 -0.130 0.000 1.251 40 I HN 0.165 8.046 8.210 -0.376 0.103 0.424 41 F N 6.609 126.661 119.950 0.169 0.000 2.492 41 F HA 0.514 5.293 4.527 0.247 -0.103 0.327 41 F C -1.114 174.774 175.800 0.147 0.000 1.079 41 F CA -2.091 56.030 58.000 0.203 0.000 0.967 41 F CB 3.908 43.058 39.000 0.251 0.000 1.169 41 F HN 0.964 9.234 8.300 0.136 0.111 0.472 42 K N 0.349 120.979 120.400 0.383 0.000 2.397 42 K HA 0.904 5.519 4.320 0.186 -0.183 0.253 42 K C -0.020 176.690 176.600 0.184 0.000 0.932 42 K CA -1.535 54.885 56.287 0.222 0.000 0.795 42 K CB 3.433 36.032 32.500 0.165 0.000 1.159 42 K HN 0.905 9.446 8.250 0.484 0.000 0.424 43 T N 2.243 116.873 114.554 0.127 0.000 2.891 43 T HA 0.525 5.051 4.350 0.089 -0.123 0.294 43 T C 0.945 175.687 174.700 0.070 0.000 1.065 43 T CA -2.125 60.027 62.100 0.086 0.000 0.936 43 T CB 1.673 70.575 68.868 0.057 0.000 1.415 43 T HN 0.408 8.718 8.240 0.118 0.000 0.572 44 K N 0.314 120.744 120.400 0.050 0.000 2.684 44 K HA 0.113 4.462 4.320 0.048 0.000 0.215 44 K C -0.463 176.156 176.600 0.032 0.000 1.073 44 K CA -0.480 55.832 56.287 0.042 0.000 1.197 44 K CB -0.577 31.944 32.500 0.034 0.000 0.955 44 K HN 0.058 8.332 8.250 0.040 0.000 0.473 45 L N -1.512 119.732 121.223 0.034 0.000 3.267 45 L HA 0.200 4.554 4.340 0.022 0.000 0.289 45 L C -1.109 175.779 176.870 0.029 0.000 1.260 45 L CA -0.502 54.354 54.840 0.027 0.000 1.034 45 L CB 0.745 42.817 42.059 0.022 0.000 1.413 45 L HN -0.626 7.529 8.230 0.042 0.100 0.594 46 A N -3.012 119.829 122.820 0.036 0.000 2.869 46 A HA -0.399 3.944 4.320 0.038 0.000 0.280 46 A C -1.351 176.255 177.584 0.037 0.000 1.458 46 A CA 1.439 53.496 52.037 0.034 0.000 0.776 46 A CB -1.512 17.503 19.000 0.026 0.000 1.028 46 A HN 0.237 8.352 8.150 0.040 0.059 0.547 47 K N -1.912 118.516 120.400 0.047 0.000 2.422 47 K HA 0.260 4.605 4.320 0.042 0.000 0.251 47 K C -1.959 174.684 176.600 0.071 0.000 0.933 47 K CA -1.210 55.106 56.287 0.050 0.000 0.798 47 K CB 2.816 35.343 32.500 0.044 0.000 1.238 47 K HN -0.233 8.039 8.250 0.053 0.009 0.428 48 D N 1.543 121.984 120.400 0.069 0.000 2.299 48 D HA 0.939 5.815 4.640 0.119 -0.164 0.243 48 D C -0.547 175.813 176.300 0.099 0.000 0.982 48 D CA -0.716 53.337 54.000 0.089 0.000 0.924 48 D CB 2.447 43.283 40.800 0.060 0.000 1.238 48 D HN -0.033 8.369 8.370 0.054 0.000 0.484 49 I N -1.565 119.088 120.570 0.140 0.000 2.994 49 I HA 0.325 4.563 4.170 0.113 0.000 0.306 49 I C -1.212 174.995 176.117 0.152 0.000 1.195 49 I CA -1.668 59.725 61.300 0.155 0.000 1.001 49 I CB 4.922 43.046 38.000 0.207 0.000 1.244 49 I HN 0.823 9.036 8.210 0.167 0.097 0.437 50 c N 1.942 120.626 118.600 0.141 0.000 2.405 50 c HA 0.598 5.281 4.570 0.020 -0.101 0.365 50 c C -0.590 173.619 174.090 0.198 0.000 1.233 50 c CA -0.250 56.136 56.329 0.096 0.000 2.230 50 c CB 0.253 42.800 42.510 0.061 0.000 2.443 50 c HN 0.643 8.957 8.230 0.141 0.000 0.556 51 A N 2.155 125.020 122.820 0.075 0.000 2.549 51 A HA 0.357 4.843 4.320 0.276 0.000 0.297 51 A C -2.995 174.542 177.584 -0.078 0.000 1.061 51 A CA -0.688 51.406 52.037 0.094 0.000 0.690 51 A CB 3.785 22.844 19.000 0.099 0.000 1.287 51 A HN 1.111 9.232 8.150 -0.049 0.000 0.402 52 D N 0.761 121.112 120.400 -0.083 0.000 2.264 52 D HA 0.385 4.980 4.640 -0.075 0.000 0.249 52 D C -0.053 176.152 176.300 -0.159 0.000 1.070 52 D CA -2.815 51.129 54.000 -0.093 0.000 0.912 52 D CB 2.433 43.212 40.800 -0.036 0.000 1.193 52 D HN 0.438 8.775 8.370 -0.055 0.000 0.427 53 P HA 0.031 4.381 4.420 -0.118 0.000 0.245 53 P C -0.887 176.357 177.300 -0.093 0.000 1.212 53 P CA 0.566 63.604 63.100 -0.103 0.000 0.774 53 P CB 0.545 32.203 31.700 -0.070 0.000 0.999 54 K N -2.977 117.368 120.400 -0.092 0.000 2.514 54 K HA 0.041 4.325 4.320 -0.059 0.000 0.207 54 K C -0.365 176.181 176.600 -0.090 0.000 1.035 54 K CA -0.916 55.330 56.287 -0.068 0.000 1.113 54 K CB -0.010 32.470 32.500 -0.034 0.000 0.846 54 K HN -0.339 7.777 8.250 -0.092 0.079 0.491 55 K N 0.257 120.548 120.400 -0.183 0.000 2.139 55 K HA 0.225 4.477 4.320 -0.113 0.000 0.243 55 K C 0.298 176.756 176.600 -0.238 0.000 0.983 55 K CA -1.577 54.559 56.287 -0.251 0.000 0.890 55 K CB 1.972 34.122 32.500 -0.583 0.000 1.090 55 K HN -0.674 7.367 8.250 -0.222 0.076 0.445 56 K N -0.338 119.984 120.400 -0.129 0.000 2.044 56 K HA -0.101 4.195 4.320 -0.041 0.000 0.204 56 K C 1.808 178.391 176.600 -0.029 0.000 1.049 56 K CA 3.147 59.415 56.287 -0.032 0.000 0.945 56 K CB 0.025 32.567 32.500 0.070 0.000 0.724 56 K HN 0.520 8.744 8.250 -0.045 0.000 0.440 57 W N -2.496 118.800 121.300 -0.006 0.000 2.467 57 W HA -0.040 4.575 4.660 -0.074 0.000 0.275 57 W C 1.038 177.530 176.519 -0.045 0.000 1.239 57 W CA 1.555 58.869 57.345 -0.050 0.000 1.266 57 W CB -1.114 28.305 29.460 -0.068 0.000 1.112 57 W HN -0.074 8.170 8.180 0.107 0.000 0.576 58 V N 2.173 121.569 119.914 -0.863 0.000 2.488 58 V HA -0.342 3.587 4.120 -0.319 0.000 0.246 58 V C 2.082 178.100 176.094 -0.127 0.000 1.046 58 V CA 2.741 64.710 62.300 -0.551 0.000 1.053 58 V CB -0.499 30.876 31.823 -0.748 0.000 0.679 58 V HN -0.345 7.055 8.190 -1.277 0.023 0.458 59 Q N 0.262 119.961 119.800 -0.167 0.000 2.050 59 Q HA -0.394 3.919 4.340 -0.044 0.000 0.202 59 Q C 2.238 178.222 176.000 -0.026 0.000 0.980 59 Q CA 4.058 59.821 55.803 -0.068 0.000 0.840 59 Q CB -0.273 28.426 28.738 -0.065 0.000 0.898 59 Q HN -0.348 7.661 8.270 -0.259 0.105 0.424 60 D N -1.443 118.940 120.400 -0.028 0.000 2.144 60 D HA -0.248 4.398 4.640 0.012 0.000 0.200 60 D C 2.226 178.532 176.300 0.010 0.000 0.978 60 D CA 3.432 57.431 54.000 -0.002 0.000 0.833 60 D CB -0.087 40.708 40.800 -0.007 0.000 0.961 60 D HN -0.187 8.154 8.370 -0.047 0.000 0.470 61 S N 1.142 116.819 115.700 -0.039 0.000 2.348 61 S HA -0.313 4.114 4.470 -0.072 0.000 0.221 61 S C 1.814 176.405 174.600 -0.016 0.000 1.033 61 S CA 3.355 61.490 58.200 -0.108 0.000 1.010 61 S CB 0.035 62.901 63.200 -0.556 0.000 0.891 61 S HN -0.235 7.840 8.310 -0.055 0.203 0.442 62 M N 2.987 122.622 119.600 0.059 0.000 2.086 62 M HA -0.458 3.743 4.480 -0.464 0.000 0.261 62 M C 1.183 177.389 176.300 -0.155 0.000 1.067 62 M CA 4.161 59.389 55.300 -0.120 0.000 1.116 62 M CB 0.057 32.678 32.600 0.035 0.000 1.348 62 M HN 0.588 8.835 8.290 0.131 0.122 0.407 63 K N -1.523 118.857 120.400 -0.034 0.000 2.097 63 K HA -0.392 3.917 4.320 -0.019 0.000 0.206 63 K C 1.904 178.504 176.600 0.000 0.000 1.049 63 K CA 3.366 59.647 56.287 -0.010 0.000 0.933 63 K CB -0.134 32.376 32.500 0.017 0.000 0.717 63 K HN 0.223 8.360 8.250 -0.006 0.110 0.442 64 Y N 1.074 121.308 120.300 -0.110 0.000 2.114 64 Y HA -0.407 4.104 4.550 -0.065 0.000 0.284 64 Y C 1.794 177.629 175.900 -0.109 0.000 1.143 64 Y CA 3.401 61.443 58.100 -0.097 0.000 1.135 64 Y CB -0.061 38.336 38.460 -0.104 0.000 0.980 64 Y HN 0.049 8.180 8.280 0.113 0.217 0.499 65 L N -2.263 118.767 121.223 -0.322 0.000 2.056 65 L HA -0.498 3.563 4.340 -0.465 0.000 0.207 65 L C 2.409 179.143 176.870 -0.227 0.000 1.078 65 L CA 3.010 57.616 54.840 -0.390 0.000 0.749 65 L CB -0.378 41.355 42.059 -0.544 0.000 0.901 65 L HN 0.157 8.282 8.230 -0.175 0.000 0.433 66 D N -2.129 118.157 120.400 -0.190 0.000 2.178 66 D HA -0.248 4.439 4.640 0.078 0.000 0.201 66 D C 2.898 179.170 176.300 -0.047 0.000 0.980 66 D CA 3.385 57.370 54.000 -0.024 0.000 0.842 66 D CB -0.165 40.642 40.800 0.010 0.000 0.948 66 D HN 0.204 8.292 8.370 -0.278 0.115 0.472 67 Q N -0.795 118.947 119.800 -0.096 0.000 2.187 67 Q HA -0.178 4.136 4.340 -0.043 0.000 0.199 67 Q C 1.093 177.023 176.000 -0.118 0.000 0.957 67 Q CA 1.848 57.602 55.803 -0.080 0.000 0.857 67 Q CB 0.122 28.827 28.738 -0.055 0.000 0.929 67 Q HN -0.034 7.938 8.270 -0.126 0.222 0.453 68 K N -2.881 117.390 120.400 -0.215 0.000 2.211 68 K HA -0.207 3.990 4.320 -0.205 0.000 0.204 68 K C 0.420 176.962 176.600 -0.098 0.000 1.047 68 K CA 1.360 57.521 56.287 -0.210 0.000 0.935 68 K CB 0.078 32.396 32.500 -0.302 0.000 0.728 68 K HN -0.388 7.563 8.250 -0.288 0.127 0.452 69 S N -0.349 115.315 115.700 -0.060 0.000 2.592 69 S HA -0.077 4.383 4.470 -0.016 0.000 0.256 69 S C -1.521 173.066 174.600 -0.022 0.000 1.369 69 S CA 0.433 58.619 58.200 -0.023 0.000 0.984 69 S CB 0.238 63.438 63.200 0.000 0.000 0.919 69 S HN -0.769 7.464 8.310 -0.064 0.038 0.576 70 P HA 0.209 4.622 4.420 -0.012 0.000 0.278 70 P C -1.142 176.154 177.300 -0.007 0.000 1.258 70 P CA -0.796 62.298 63.100 -0.010 0.000 0.811 70 P CB 0.903 32.600 31.700 -0.006 0.000 1.063 71 T N -1.554 112.997 114.554 -0.006 0.000 2.701 71 T HA -0.094 4.254 4.350 -0.004 0.000 0.263 71 T C -0.418 174.281 174.700 -0.002 0.000 1.040 71 T CA 1.534 63.632 62.100 -0.004 0.000 1.147 71 T CB -1.421 67.445 68.868 -0.003 0.000 0.865 71 T HN -0.017 8.220 8.240 -0.006 0.000 0.426 72 P HA 0.072 4.492 4.420 -0.001 0.000 0.279 72 P C -1.521 175.779 177.300 -0.001 0.000 1.282 72 P CA -0.764 62.335 63.100 -0.001 0.000 0.788 72 P CB 0.502 32.201 31.700 -0.001 0.000 1.139 73 K N -3.855 116.545 120.400 -0.001 0.000 1.209 73 K HA -0.211 4.109 4.320 -0.001 0.000 0.657 73 K C -2.316 174.284 176.600 -0.000 0.000 2.545 73 K CA 0.213 56.499 56.287 -0.001 0.000 1.858 73 K CB -2.643 29.856 32.500 -0.001 0.000 2.729 73 K HN 0.361 8.610 8.250 -0.001 0.000 0.249 74 P HA 0.000 4.421 4.420 0.002 0.000 0.000 74 P CA 0.000 63.100 63.100 0.001 0.000 0.000 74 P CB 0.000 31.699 31.700 -0.001 0.000 0.000