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 2ecl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMWS WDVECDTCAI CRVQVMDACL RCQAENKQED CVVVWGECNH DATA SEQUENCE SFHNCCMSLW VKQNNRCPLC QQDWVVQRIG K 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.716 117.417 115.700 0.001 0.000 2.606 2 S HA 0.075 4.544 4.470 -0.000 0.000 0.257 2 S C -0.201 174.400 174.600 0.001 0.000 1.327 2 S CA -0.137 58.063 58.200 0.001 0.000 0.984 2 S CB 0.947 64.148 63.200 0.001 0.000 0.941 2 S HN -0.150 8.161 8.310 0.002 0.000 0.576 3 S N 0.257 115.957 115.700 -0.000 0.000 2.632 3 S HA 0.126 4.596 4.470 0.000 0.000 0.271 3 S C 1.234 175.836 174.600 0.002 0.000 1.260 3 S CA -0.223 57.977 58.200 -0.000 0.000 1.010 3 S CB 0.834 64.032 63.200 -0.003 0.000 0.965 3 S HN 0.026 8.336 8.310 -0.001 0.000 0.534 4 G N 1.445 110.247 108.800 0.003 0.000 2.441 4 G HA2 -0.030 3.934 3.960 0.008 0.000 0.258 4 G HA3 -0.030 3.934 3.960 0.007 0.000 0.258 4 G C -1.073 173.831 174.900 0.007 0.000 1.487 4 G CA -0.238 44.866 45.100 0.006 0.000 1.058 4 G HN -0.062 8.230 8.290 0.002 0.000 0.552 5 S N -1.774 113.932 115.700 0.011 0.000 2.532 5 S HA 0.196 4.670 4.470 0.008 0.000 0.301 5 S C -0.762 173.843 174.600 0.010 0.000 1.083 5 S CA -0.378 57.830 58.200 0.013 0.000 1.025 5 S CB 0.349 63.564 63.200 0.025 0.000 1.056 5 S HN 0.001 8.319 8.310 0.014 0.000 0.494 6 S N 2.582 118.282 115.700 -0.000 0.000 2.732 6 S HA 0.312 4.781 4.470 -0.002 0.000 0.293 6 S C -1.539 173.041 174.600 -0.033 0.000 1.159 6 S CA -0.456 57.736 58.200 -0.014 0.000 0.847 6 S CB 1.732 64.915 63.200 -0.027 0.000 1.169 6 S HN 0.189 8.497 8.310 -0.003 0.000 0.501 7 G N 0.828 109.590 108.800 -0.063 0.000 3.199 7 G HA2 -0.118 3.732 3.960 -0.184 0.000 0.680 7 G HA3 -0.118 3.743 3.960 -0.166 0.000 0.680 7 G C -1.006 173.823 174.900 -0.119 0.000 1.197 7 G CA -0.444 44.570 45.100 -0.142 0.000 1.143 7 G HN 0.028 8.286 8.290 -0.054 0.000 0.492 8 M N 3.562 123.074 119.600 -0.146 0.000 2.114 8 M HA 0.233 4.756 4.480 0.071 0.000 0.332 8 M C -0.250 175.962 176.300 -0.148 0.000 1.014 8 M CA -1.101 54.159 55.300 -0.067 0.000 0.956 8 M CB 0.682 33.243 32.600 -0.064 0.000 1.551 8 M HN -0.116 8.070 8.290 -0.173 0.000 0.427 9 W N 4.041 125.252 121.300 -0.148 0.000 2.079 9 W HA -0.064 4.506 4.660 -0.150 0.000 0.354 9 W C -0.012 176.277 176.519 -0.383 0.000 1.302 9 W CA 0.139 57.376 57.345 -0.180 0.000 1.281 9 W CB 0.245 29.650 29.460 -0.091 0.000 1.165 9 W HN 0.121 8.588 8.180 0.479 0.000 0.603 10 S N -0.555 115.068 115.700 -0.128 0.000 2.689 10 S HA 0.494 4.352 4.470 -1.020 0.000 0.306 10 S C -1.461 172.990 174.600 -0.250 0.000 1.104 10 S CA -0.457 57.450 58.200 -0.488 0.000 0.973 10 S CB 1.534 64.537 63.200 -0.328 0.000 1.121 10 S HN 0.053 8.404 8.310 0.069 0.000 0.523 11 W N 0.872 122.216 121.300 0.074 0.000 3.307 11 W HA 0.359 5.054 4.660 0.060 0.000 0.325 11 W C -1.013 175.526 176.519 0.034 0.000 1.255 11 W CA -0.754 56.622 57.345 0.052 0.000 1.006 11 W CB 0.067 29.549 29.460 0.036 0.000 1.608 11 W HN -0.151 7.411 8.180 -1.029 0.000 0.620 12 D N 0.077 120.681 120.400 0.340 0.000 2.755 12 D HA 0.223 4.960 4.640 0.162 0.000 0.257 12 D C -0.423 175.978 176.300 0.167 0.000 1.291 12 D CA -0.391 53.723 54.000 0.191 0.000 0.836 12 D CB -0.072 40.797 40.800 0.115 0.000 1.059 12 D HN -0.133 8.449 8.370 0.354 0.000 0.486 13 V N -6.548 113.517 119.914 0.252 0.000 2.759 13 V HA -0.187 3.961 4.120 0.046 0.000 0.256 13 V C -0.104 176.047 176.094 0.096 0.000 1.080 13 V CA 1.491 63.865 62.300 0.123 0.000 1.101 13 V CB 0.187 32.057 31.823 0.078 0.000 0.698 13 V HN -0.452 7.955 8.190 0.484 0.074 0.477 14 E N 1.360 121.631 120.200 0.118 0.000 2.070 14 E HA 0.024 4.405 4.350 0.051 0.000 0.282 14 E C -0.999 175.615 176.600 0.024 0.000 1.104 14 E CA 0.156 56.594 56.400 0.062 0.000 0.876 14 E CB -0.789 28.947 29.700 0.060 0.000 1.055 14 E HN -0.108 8.320 8.360 0.169 0.034 0.401 15 C N 2.528 121.828 119.300 -0.000 0.000 3.161 15 C HA 0.152 4.591 4.460 -0.035 0.000 0.330 15 C C -1.053 173.896 174.990 -0.068 0.000 1.396 15 C CA -0.800 58.200 59.018 -0.030 0.000 1.536 15 C CB 2.698 30.428 27.740 -0.016 0.000 1.978 15 C HN 0.132 8.364 8.230 0.004 0.000 0.454 16 D N 0.873 121.207 120.400 -0.110 0.000 2.697 16 D HA -0.281 4.212 4.640 -0.244 0.000 0.238 16 D C -1.855 174.303 176.300 -0.238 0.000 1.152 16 D CA 1.234 55.126 54.000 -0.181 0.000 0.666 16 D CB -1.177 39.558 40.800 -0.108 0.000 1.037 16 D HN 0.306 8.614 8.370 -0.103 0.000 0.423 17 T N -1.766 112.647 114.554 -0.236 0.000 2.824 17 T HA 0.030 4.235 4.350 -0.242 0.000 0.280 17 T C -0.639 173.879 174.700 -0.303 0.000 0.995 17 T CA -1.051 60.910 62.100 -0.230 0.000 1.009 17 T CB 2.045 70.838 68.868 -0.125 0.000 0.955 17 T HN -0.671 7.443 8.240 -0.209 0.000 0.452 18 C N 8.061 127.153 119.300 -0.347 0.000 2.421 18 C HA -0.199 4.007 4.460 -0.422 0.000 0.401 18 C C 1.368 176.284 174.990 -0.124 0.000 1.493 18 C CA 0.198 59.041 59.018 -0.292 0.000 1.416 18 C CB -0.119 27.441 27.740 -0.299 0.000 2.451 18 C HN 0.316 8.331 8.230 -0.359 0.000 0.624 19 A N 8.522 131.277 122.820 -0.109 0.000 2.014 19 A HA -0.168 4.096 4.320 -0.093 0.000 0.218 19 A C 0.642 178.156 177.584 -0.117 0.000 1.163 19 A CA 2.448 54.419 52.037 -0.110 0.000 0.652 19 A CB -0.391 18.527 19.000 -0.136 0.000 0.808 19 A HN 0.431 8.528 8.150 -0.089 0.000 0.449 20 I N -3.004 117.474 120.570 -0.153 0.000 2.151 20 I HA -0.421 3.628 4.170 -0.201 0.000 0.243 20 I C 1.118 177.241 176.117 0.010 0.000 1.080 20 I CA 2.616 63.839 61.300 -0.128 0.000 1.339 20 I CB 0.070 38.001 38.000 -0.116 0.000 1.039 20 I HN -0.149 7.968 8.210 -0.111 0.026 0.409 21 C N -4.628 114.696 119.300 0.039 0.000 3.392 21 C HA 0.244 4.728 4.460 0.040 0.000 0.301 21 C C 0.460 175.469 174.990 0.031 0.000 1.354 21 C CA -0.774 58.273 59.018 0.049 0.000 1.732 21 C CB 2.226 30.006 27.740 0.067 0.000 2.269 21 C HN -0.443 7.818 8.230 0.051 0.000 0.673 22 R N -1.997 118.511 120.500 0.014 0.000 3.532 22 R HA -0.379 4.026 4.340 -0.033 -0.084 0.284 22 R C -1.891 174.417 176.300 0.013 0.000 1.140 22 R CA 0.740 56.837 56.100 -0.006 0.000 0.768 22 R CB -3.460 26.835 30.300 -0.008 0.000 1.252 22 R HN 0.520 8.611 8.270 0.003 0.181 0.454 23 V N -1.644 118.304 119.914 0.057 0.000 2.769 23 V HA 0.096 4.242 4.120 0.043 0.000 0.312 23 V C -0.552 175.604 176.094 0.102 0.000 1.061 23 V CA -2.943 59.412 62.300 0.092 0.000 0.931 23 V CB 1.957 33.851 31.823 0.118 0.000 1.010 23 V HN -0.559 7.679 8.190 0.081 0.000 0.433 24 Q N 3.423 123.258 119.800 0.058 0.000 2.413 24 Q HA -0.254 4.065 4.340 -0.035 0.000 0.298 24 Q C 1.458 177.480 176.000 0.036 0.000 1.186 24 Q CA 0.830 56.644 55.803 0.018 0.000 1.014 24 Q CB -0.455 28.298 28.738 0.025 0.000 1.130 24 Q HN 0.258 8.556 8.270 0.047 0.000 0.410 25 V N 3.333 123.136 119.914 -0.184 0.000 2.428 25 V HA -0.419 3.023 4.120 -1.131 0.000 0.255 25 V C 0.135 176.149 176.094 -0.133 0.000 1.080 25 V CA 3.322 65.347 62.300 -0.459 0.000 1.083 25 V CB -0.055 31.436 31.823 -0.554 0.000 0.665 25 V HN 0.062 8.122 8.190 -0.216 0.000 0.461 26 M N -4.191 115.380 119.600 -0.048 0.000 2.175 26 M HA -0.158 4.316 4.480 -0.010 0.000 0.264 26 M C -0.336 176.002 176.300 0.063 0.000 1.063 26 M CA 2.012 57.318 55.300 0.009 0.000 1.119 26 M CB -0.325 32.287 32.600 0.021 0.000 1.377 26 M HN -0.381 7.836 8.290 -0.060 0.037 0.415 27 D N -3.045 117.410 120.400 0.092 0.000 2.437 27 D HA 0.192 4.864 4.640 0.052 0.000 0.259 27 D C -1.098 175.250 176.300 0.081 0.000 1.118 27 D CA -0.617 53.427 54.000 0.074 0.000 1.017 27 D CB 2.735 43.561 40.800 0.043 0.000 1.120 27 D HN -0.099 8.210 8.370 0.092 0.116 0.541 28 A N -1.704 121.104 122.820 -0.022 0.000 2.386 28 A HA -0.074 4.119 4.320 -0.212 0.000 0.248 28 A C 0.483 177.924 177.584 -0.238 0.000 1.082 28 A CA 0.126 52.075 52.037 -0.146 0.000 0.789 28 A CB 0.716 19.660 19.000 -0.093 0.000 1.025 28 A HN 0.187 8.332 8.150 -0.010 0.000 0.490 29 C N 0.485 119.514 119.300 -0.452 0.000 2.553 29 C HA 0.124 4.430 4.460 -0.257 0.000 0.345 29 C C 1.217 176.117 174.990 -0.150 0.000 1.369 29 C CA -1.774 57.038 59.018 -0.344 0.000 2.447 29 C CB 1.273 28.766 27.740 -0.411 0.000 2.358 29 C HN -0.343 7.566 8.230 -0.536 0.000 0.676 30 L N -0.688 120.483 121.223 -0.087 0.000 2.456 30 L HA -0.245 4.067 4.340 -0.047 0.000 0.224 30 L C 1.993 178.834 176.870 -0.050 0.000 1.148 30 L CA 2.819 57.629 54.840 -0.051 0.000 0.825 30 L CB -0.523 41.520 42.059 -0.028 0.000 0.937 30 L HN 0.517 8.703 8.230 -0.074 0.000 0.450 31 R N -3.900 116.561 120.500 -0.064 0.000 2.189 31 R HA 0.004 4.324 4.340 -0.034 0.000 0.203 31 R C 1.244 177.512 176.300 -0.054 0.000 1.012 31 R CA 1.536 57.606 56.100 -0.049 0.000 1.015 31 R CB -0.740 29.535 30.300 -0.042 0.000 0.938 31 R HN -0.045 8.109 8.270 -0.088 0.063 0.472 32 C N 0.498 119.749 119.300 -0.081 0.000 2.527 32 C HA 0.112 4.542 4.460 -0.051 0.000 0.280 32 C C 2.055 177.011 174.990 -0.055 0.000 1.353 32 C CA 2.229 61.204 59.018 -0.071 0.000 1.749 32 C CB -0.463 27.216 27.740 -0.101 0.000 2.088 32 C HN -0.410 7.642 8.230 -0.112 0.111 0.508 33 Q N 0.072 119.836 119.800 -0.061 0.000 2.167 33 Q HA -0.300 4.017 4.340 -0.037 0.000 0.202 33 Q C 1.626 177.608 176.000 -0.029 0.000 0.970 33 Q CA 2.962 58.740 55.803 -0.042 0.000 0.855 33 Q CB -0.188 28.525 28.738 -0.041 0.000 0.911 33 Q HN 0.586 8.704 8.270 -0.078 0.105 0.438 34 A N -2.100 120.702 122.820 -0.030 0.000 1.935 34 A HA -0.103 4.206 4.320 -0.018 0.000 0.214 34 A C 1.132 178.705 177.584 -0.018 0.000 1.178 34 A CA 1.851 53.876 52.037 -0.021 0.000 0.640 34 A CB -0.103 18.885 19.000 -0.020 0.000 0.825 34 A HN -0.243 7.864 8.150 -0.036 0.021 0.447 35 E N -2.738 117.450 120.200 -0.021 0.000 2.478 35 E HA -0.082 4.260 4.350 -0.013 0.000 0.194 35 E C 0.090 176.681 176.600 -0.014 0.000 1.045 35 E CA -0.454 55.937 56.400 -0.016 0.000 0.868 35 E CB 0.372 30.062 29.700 -0.017 0.000 0.885 35 E HN -0.308 8.036 8.360 -0.026 0.000 0.505 36 N N -3.088 115.602 118.700 -0.017 0.000 2.783 36 N HA -0.340 4.476 4.740 -0.015 -0.085 0.247 36 N C -0.813 174.690 175.510 -0.012 0.000 1.089 36 N CA 1.226 54.268 53.050 -0.014 0.000 0.690 36 N CB -0.826 37.656 38.487 -0.009 0.000 0.991 36 N HN -0.139 8.059 8.380 -0.021 0.168 0.552 37 K N -3.993 116.396 120.400 -0.018 0.000 2.514 37 K HA 0.231 4.546 4.320 -0.008 0.000 0.207 37 K C 0.645 177.235 176.600 -0.018 0.000 1.035 37 K CA -1.407 54.871 56.287 -0.015 0.000 1.113 37 K CB -0.237 32.253 32.500 -0.016 0.000 0.846 37 K HN 0.156 8.274 8.250 -0.026 0.117 0.491 38 Q N -0.597 119.192 119.800 -0.020 0.000 2.029 38 Q HA -0.470 3.849 4.340 -0.035 0.000 0.209 38 Q C 1.534 177.533 176.000 -0.001 0.000 0.999 38 Q CA 3.741 59.533 55.803 -0.018 0.000 0.857 38 Q CB -0.938 27.794 28.738 -0.011 0.000 0.926 38 Q HN 0.259 8.438 8.270 -0.019 0.079 0.415 39 E N -2.278 117.926 120.200 0.006 0.000 2.236 39 E HA -0.323 4.040 4.350 0.021 0.000 0.205 39 E C 0.600 177.212 176.600 0.021 0.000 1.028 39 E CA 2.200 58.610 56.400 0.016 0.000 0.827 39 E CB -0.450 29.259 29.700 0.015 0.000 0.735 39 E HN 0.053 8.415 8.360 0.003 0.000 0.470 40 D N -2.571 117.837 120.400 0.013 0.000 2.216 40 D HA -0.022 4.635 4.640 0.027 0.000 0.208 40 D C -0.592 175.721 176.300 0.021 0.000 0.960 40 D CA 1.011 55.022 54.000 0.019 0.000 0.861 40 D CB 1.157 41.964 40.800 0.012 0.000 0.985 40 D HN -0.334 7.875 8.370 0.005 0.164 0.493 41 C N 2.086 121.388 119.300 0.002 0.000 2.758 41 C HA -0.112 4.349 4.460 0.001 0.000 0.384 41 C C -0.790 174.224 174.990 0.040 0.000 1.197 41 C CA 0.253 59.268 59.018 -0.005 0.000 1.337 41 C CB -2.872 24.821 27.740 -0.079 0.000 1.996 41 C HN -0.433 7.694 8.230 -0.009 0.098 0.579 42 V N 4.079 124.029 119.914 0.060 0.000 3.336 42 V HA 0.404 4.558 4.120 0.056 0.000 0.314 42 V C -1.685 174.423 176.094 0.024 0.000 1.088 42 V CA -2.763 59.571 62.300 0.057 0.000 1.033 42 V CB 2.060 33.925 31.823 0.070 0.000 1.181 42 V HN -0.087 8.128 8.190 0.058 0.010 0.449 43 V N -0.693 119.161 119.914 -0.101 0.000 2.427 43 V HA 0.435 4.559 4.120 -0.295 -0.181 0.286 43 V C -1.254 174.546 176.094 -0.490 0.000 1.034 43 V CA -0.887 61.166 62.300 -0.411 0.000 0.893 43 V CB 1.551 32.912 31.823 -0.770 0.000 0.982 43 V HN -0.465 7.697 8.190 -0.046 0.000 0.452 44 V N 6.068 125.788 119.914 -0.323 0.000 2.350 44 V HA 0.452 4.756 4.120 0.103 -0.122 0.285 44 V C -1.240 174.902 176.094 0.082 0.000 1.014 44 V CA -2.046 60.260 62.300 0.009 0.000 0.831 44 V CB 2.646 34.622 31.823 0.255 0.000 1.000 44 V HN 0.756 8.670 8.190 -0.270 0.114 0.433 45 W N 8.163 129.588 121.300 0.209 0.000 2.316 45 W HA 0.239 5.198 4.660 0.266 -0.139 0.321 45 W C -0.566 175.993 176.519 0.068 0.000 1.203 45 W CA -0.722 56.732 57.345 0.181 0.000 1.214 45 W CB 2.039 31.542 29.460 0.071 0.000 1.169 45 W HN 0.831 9.392 8.180 0.635 0.000 0.561 46 G N -0.882 108.070 108.800 0.253 0.000 2.489 46 G HA2 0.344 4.065 3.960 -0.629 0.000 0.327 46 G HA3 0.344 3.977 3.960 -0.545 0.000 0.327 46 G C 0.044 174.878 174.900 -0.109 0.000 1.189 46 G CA -1.697 43.221 45.100 -0.302 0.000 0.962 46 G HN -0.218 8.345 8.290 0.455 0.000 0.486 47 E N 1.327 121.396 120.200 -0.219 0.000 2.209 47 E HA -0.301 3.997 4.350 -0.087 0.000 0.196 47 E C 1.339 177.896 176.600 -0.072 0.000 0.993 47 E CA 2.904 59.235 56.400 -0.115 0.000 0.819 47 E CB 0.030 29.655 29.700 -0.125 0.000 0.745 47 E HN 0.060 8.183 8.360 -0.395 0.000 0.477 48 C N -6.993 112.271 119.300 -0.059 0.000 2.546 48 C HA 0.087 4.480 4.460 -0.113 0.000 0.275 48 C C 0.218 175.036 174.990 -0.287 0.000 1.393 48 C CA -1.847 57.090 59.018 -0.135 0.000 1.703 48 C CB -1.902 25.788 27.740 -0.083 0.000 1.710 48 C HN -0.130 8.041 8.230 -0.039 0.036 0.581 49 N N -0.879 117.773 118.700 -0.081 0.000 2.756 49 N HA -0.419 4.424 4.740 0.112 -0.036 0.248 49 N C -2.302 173.279 175.510 0.120 0.000 1.062 49 N CA 1.327 54.386 53.050 0.014 0.000 0.696 49 N CB -1.654 36.816 38.487 -0.028 0.000 0.946 49 N HN 0.075 8.226 8.380 -0.017 0.219 0.548 50 H N -2.594 116.633 119.070 0.262 0.000 2.823 50 H HA 0.362 4.920 4.556 0.004 0.000 0.332 50 H C -0.825 174.550 175.328 0.077 0.000 0.980 50 H CA -2.086 54.053 56.048 0.152 0.000 1.286 50 H CB 3.474 33.429 29.762 0.322 0.000 1.541 50 H HN -0.707 7.779 8.280 0.342 0.000 0.521 51 S N 4.022 119.617 115.700 -0.175 0.000 2.565 51 S HA 0.166 4.578 4.470 -0.357 -0.157 0.274 51 S C -1.235 172.879 174.600 -0.810 0.000 1.309 51 S CA -0.319 57.592 58.200 -0.482 0.000 1.043 51 S CB 1.160 63.969 63.200 -0.652 0.000 0.939 51 S HN 0.325 8.541 8.310 -0.158 0.000 0.504 52 F N 0.143 119.896 119.950 -0.328 0.000 2.726 52 F HA 0.286 4.523 4.527 -0.484 0.000 0.324 52 F C -0.899 174.678 175.800 -0.370 0.000 1.140 52 F CA -0.772 56.998 58.000 -0.384 0.000 0.964 52 F CB 4.767 43.548 39.000 -0.365 0.000 1.399 52 F HN 0.049 8.121 8.300 -0.202 0.107 0.491 53 H N 1.596 120.701 119.070 0.057 0.000 2.761 53 H HA 0.442 5.129 4.556 -0.047 -0.159 0.284 53 H C 1.463 176.802 175.328 0.019 0.000 1.105 53 H CA -0.781 55.263 56.048 -0.006 0.000 1.352 53 H CB 0.162 29.914 29.762 -0.016 0.000 1.423 53 H HN 0.556 8.875 8.280 0.064 0.000 0.464 54 N N 6.116 124.903 118.700 0.145 0.000 2.144 54 N HA -0.494 4.337 4.740 0.152 0.000 0.195 54 N C 1.543 177.116 175.510 0.105 0.000 1.006 54 N CA 3.453 56.578 53.050 0.126 0.000 0.880 54 N CB -0.301 38.250 38.487 0.107 0.000 1.018 54 N HN -0.097 8.353 8.380 0.118 0.000 0.443 55 C N -5.074 114.282 119.300 0.093 0.000 2.476 55 C HA 0.060 4.552 4.460 0.053 0.000 0.278 55 C C 1.960 176.988 174.990 0.063 0.000 1.274 55 C CA 1.126 60.179 59.018 0.058 0.000 1.713 55 C CB -2.604 25.147 27.740 0.018 0.000 2.039 55 C HN 0.083 8.352 8.230 0.109 0.027 0.484 56 C N 3.079 122.433 119.300 0.089 0.000 2.455 56 C HA -0.358 4.146 4.460 0.073 0.000 0.281 56 C C 1.953 176.972 174.990 0.049 0.000 1.237 56 C CA 4.470 63.536 59.018 0.080 0.000 1.726 56 C CB -1.709 26.102 27.740 0.118 0.000 2.068 56 C HN -0.212 8.022 8.230 0.137 0.078 0.466 57 M N 1.320 120.900 119.600 -0.034 0.000 2.204 57 M HA -0.512 3.787 4.480 -0.301 0.000 0.255 57 M C 1.360 177.661 176.300 0.001 0.000 1.073 57 M CA 2.720 57.924 55.300 -0.160 0.000 1.084 57 M CB -0.897 31.560 32.600 -0.239 0.000 1.289 57 M HN 0.025 8.311 8.290 -0.006 0.000 0.419 58 S N -0.922 114.809 115.700 0.051 0.000 2.392 58 S HA -0.338 4.182 4.470 0.083 0.000 0.232 58 S C 2.261 176.890 174.600 0.049 0.000 1.041 58 S CA 3.086 61.326 58.200 0.067 0.000 1.026 58 S CB -0.362 62.880 63.200 0.069 0.000 0.845 58 S HN -0.438 7.908 8.310 0.060 0.000 0.465 59 L N -0.790 120.466 121.223 0.056 0.000 2.270 59 L HA 0.003 4.354 4.340 0.018 0.000 0.210 59 L C 1.292 178.192 176.870 0.050 0.000 1.104 59 L CA 1.600 56.466 54.840 0.043 0.000 0.804 59 L CB -0.080 42.008 42.059 0.048 0.000 0.937 59 L HN -0.031 8.102 8.230 0.063 0.134 0.450 60 W N 0.186 121.412 121.300 -0.124 0.000 2.407 60 W HA -0.277 4.308 4.660 -0.126 0.000 0.305 60 W C 1.606 178.036 176.519 -0.149 0.000 1.196 60 W CA 3.302 60.549 57.345 -0.163 0.000 1.311 60 W CB 1.345 30.639 29.460 -0.276 0.000 1.135 60 W HN 0.150 8.214 8.180 0.180 0.224 0.514 61 V N -5.601 114.282 119.914 -0.051 0.000 2.568 61 V HA -0.425 3.698 4.120 -0.162 -0.100 0.253 61 V C 0.992 176.991 176.094 -0.159 0.000 1.072 61 V CA 3.093 65.330 62.300 -0.106 0.000 1.084 61 V CB -0.837 31.007 31.823 0.034 0.000 0.676 61 V HN 0.110 8.349 8.190 0.081 0.000 0.469 62 K N -2.093 118.226 120.400 -0.135 0.000 2.152 62 K HA -0.255 4.017 4.320 -0.080 0.000 0.206 62 K C 1.472 177.963 176.600 -0.181 0.000 1.048 62 K CA 2.329 58.544 56.287 -0.119 0.000 0.933 62 K CB -0.159 32.292 32.500 -0.082 0.000 0.721 62 K HN -0.179 7.870 8.250 -0.097 0.143 0.447 63 Q N -4.666 114.946 119.800 -0.313 0.000 2.511 63 Q HA 0.035 4.231 4.340 -0.241 0.000 0.236 63 Q C 0.111 175.842 176.000 -0.448 0.000 0.893 63 Q CA 0.842 56.431 55.803 -0.356 0.000 0.947 63 Q CB 2.461 30.958 28.738 -0.400 0.000 1.110 63 Q HN -0.297 7.598 8.270 -0.394 0.139 0.591 64 N N 0.594 118.853 118.700 -0.735 0.000 2.576 64 N HA 0.189 4.716 4.740 -0.355 0.000 0.269 64 N C -1.396 173.860 175.510 -0.423 0.000 1.058 64 N CA -0.295 52.375 53.050 -0.633 0.000 0.860 64 N CB 1.546 39.510 38.487 -0.873 0.000 1.249 64 N HN 0.263 7.963 8.380 -0.963 0.102 0.525 65 N N 4.039 122.655 118.700 -0.141 0.000 2.906 65 N HA -0.058 4.705 4.740 0.038 0.000 0.282 65 N C -1.449 174.149 175.510 0.146 0.000 1.293 65 N CA 0.494 53.560 53.050 0.026 0.000 1.059 65 N CB -0.748 37.764 38.487 0.041 0.000 1.388 65 N HN 0.475 8.776 8.380 -0.132 0.000 0.533 66 R N -2.804 117.827 120.500 0.218 0.000 2.548 66 R HA 0.260 4.869 4.340 0.272 -0.106 0.280 66 R C -1.053 175.426 176.300 0.298 0.000 1.061 66 R CA -1.355 54.902 56.100 0.262 0.000 0.915 66 R CB 3.371 33.785 30.300 0.189 0.000 1.210 66 R HN -0.159 8.136 8.270 0.241 0.119 0.442 67 C N 5.552 124.953 119.300 0.169 0.000 2.298 67 C HA -0.054 4.063 4.460 -0.572 0.000 0.395 67 C C -0.767 174.186 174.990 -0.061 0.000 1.526 67 C CA 0.186 59.158 59.018 -0.076 0.000 1.458 67 C CB 0.094 27.989 27.740 0.258 0.000 2.506 67 C HN 0.295 8.698 8.230 0.289 0.000 0.604 68 P HA -0.021 4.396 4.420 -0.005 0.000 0.244 68 P C -1.393 175.839 177.300 -0.113 0.000 1.211 68 P CA 1.456 64.356 63.100 -0.334 0.000 0.760 68 P CB -0.303 30.738 31.700 -1.100 0.000 0.961 69 L N -3.752 117.476 121.223 0.008 0.000 2.526 69 L HA 0.162 4.488 4.340 -0.023 0.000 0.210 69 L C 0.294 177.246 176.870 0.137 0.000 1.048 69 L CA 1.238 56.098 54.840 0.033 0.000 0.852 69 L CB 0.953 42.943 42.059 -0.116 0.000 1.128 69 L HN -0.286 7.847 8.230 0.045 0.124 0.482 70 C N -5.114 114.329 119.300 0.238 0.000 3.255 70 C HA 0.435 5.001 4.460 0.176 0.000 0.282 70 C C -0.266 174.826 174.990 0.171 0.000 1.441 70 C CA -2.244 56.906 59.018 0.220 0.000 1.785 70 C CB 0.557 28.461 27.740 0.274 0.000 2.583 70 C HN -0.239 8.158 8.230 0.278 0.000 0.615 71 Q N -1.531 118.366 119.800 0.162 0.000 2.346 71 Q HA -0.535 4.028 4.340 0.179 -0.116 0.302 71 Q C -1.425 174.665 176.000 0.151 0.000 1.196 71 Q CA 1.334 57.231 55.803 0.156 0.000 0.929 71 Q CB -3.521 25.293 28.738 0.128 0.000 1.245 71 Q HN 0.382 8.621 8.270 0.152 0.123 0.502 72 Q N -1.314 118.593 119.800 0.178 0.000 2.226 72 Q HA 0.102 4.516 4.340 0.123 0.000 0.256 72 Q C -0.242 175.871 176.000 0.188 0.000 0.962 72 Q CA -1.309 54.588 55.803 0.156 0.000 0.887 72 Q CB 2.299 31.119 28.738 0.136 0.000 1.282 72 Q HN -0.738 7.636 8.270 0.211 0.023 0.449 73 D N 2.390 122.874 120.400 0.140 0.000 2.659 73 D HA -0.322 4.412 4.640 0.158 0.000 0.275 73 D C -0.467 175.944 176.300 0.186 0.000 1.407 73 D CA 1.186 55.271 54.000 0.142 0.000 1.033 73 D CB -0.147 40.700 40.800 0.078 0.000 1.139 73 D HN 0.177 8.611 8.370 0.106 0.000 0.565 74 W N 4.993 126.323 121.300 0.050 0.000 2.417 74 W HA -0.229 4.460 4.660 0.049 0.000 0.332 74 W C -1.866 174.679 176.519 0.045 0.000 1.413 74 W CA 0.553 57.925 57.345 0.045 0.000 1.299 74 W CB 0.642 30.123 29.460 0.035 0.000 1.304 74 W HN -0.505 7.906 8.180 0.385 0.000 0.565 75 V N 8.750 128.257 119.914 -0.678 0.000 2.398 75 V HA 0.163 4.038 4.120 -0.409 0.000 0.282 75 V C -1.294 174.331 176.094 -0.781 0.000 1.014 75 V CA -1.435 60.528 62.300 -0.562 0.000 0.838 75 V CB 2.409 34.074 31.823 -0.263 0.000 1.018 75 V HN -0.213 7.510 8.190 -0.777 0.000 0.432 76 V N 7.689 127.170 119.914 -0.723 0.000 2.484 76 V HA -0.352 3.421 4.120 -0.578 0.000 0.276 76 V C -0.136 175.829 176.094 -0.215 0.000 0.976 76 V CA 2.104 64.150 62.300 -0.423 0.000 1.141 76 V CB -0.853 30.911 31.823 -0.099 0.000 0.975 76 V HN 0.467 8.299 8.190 -0.597 0.000 0.466 77 Q N 9.777 129.469 119.800 -0.181 0.000 1.994 77 Q HA -0.116 4.169 4.340 -0.092 0.000 0.198 77 Q C -0.123 175.886 176.000 0.015 0.000 0.976 77 Q CA 1.637 57.398 55.803 -0.069 0.000 0.828 77 Q CB 1.457 30.170 28.738 -0.041 0.000 0.894 77 Q HN 0.337 8.454 8.270 -0.256 0.000 0.432 78 R N -6.532 114.043 120.500 0.124 0.000 2.680 78 R HA 0.289 4.695 4.340 0.110 0.000 0.269 78 R C -2.888 173.639 176.300 0.378 0.000 1.026 78 R CA -1.190 55.015 56.100 0.175 0.000 0.889 78 R CB 2.781 33.123 30.300 0.070 0.000 1.241 78 R HN -0.591 7.793 8.270 0.191 0.000 0.463 79 I N 0.510 121.269 120.570 0.316 0.000 2.608 79 I HA 0.702 5.270 4.170 0.428 -0.140 0.295 79 I C -0.029 176.319 176.117 0.385 0.000 1.049 79 I CA -1.043 60.469 61.300 0.353 0.000 1.063 79 I CB 3.366 41.489 38.000 0.205 0.000 1.248 79 I HN 0.274 8.610 8.210 0.210 0.000 0.424 80 G N 4.084 113.153 108.800 0.449 0.000 2.356 80 G HA2 -0.137 3.963 3.960 0.234 0.000 0.300 80 G HA3 -0.137 4.044 3.960 0.369 0.000 0.300 80 G C -2.138 173.017 174.900 0.425 0.000 1.331 80 G CA -0.347 44.983 45.100 0.383 0.000 0.905 80 G HN 0.531 9.028 8.290 0.345 0.000 0.587 81 K N 0.000 120.579 120.400 0.299 0.000 0.000 81 K HA 0.000 4.423 4.320 0.172 0.000 0.000 81 K CA 0.000 56.441 56.287 0.256 0.000 0.000 81 K CB 0.000 32.595 32.500 0.159 0.000 0.000 81 K HN 0.000 8.386 8.250 0.226 0.000 0.000