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 1yws_19_A DATA FIRST_RESID 1 DATA SEQUENCE MSTYDEIEIE DMTFEPENQM FTYPCPCGDR FQIYLDDMFE GEKVAVCPSC DATA SEQUENCE SLMIDVVFDK EDLAEYYEEA GIHPPEPIAA AA 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 M HA 0.000 4.517 4.480 0.062 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 S N 0.540 116.147 115.700 -0.156 0.000 2.704 2 S HA 0.153 4.491 4.470 -0.219 0.000 0.296 2 S C -1.335 172.931 174.600 -0.557 0.000 1.138 2 S CA -0.969 56.992 58.200 -0.399 0.000 0.875 2 S CB 2.154 65.027 63.200 -0.545 0.000 1.151 2 S HN -0.694 7.584 8.310 -0.053 0.000 0.500 3 T N 0.013 114.312 114.554 -0.426 0.000 2.739 3 T HA 0.218 4.634 4.350 -0.171 -0.169 0.298 3 T C -0.184 174.310 174.700 -0.343 0.000 0.929 3 T CA -0.225 61.707 62.100 -0.280 0.000 1.014 3 T CB -0.013 68.770 68.868 -0.140 0.000 0.914 3 T HN 0.133 8.172 8.240 -0.335 0.000 0.509 4 Y N 3.553 123.846 120.300 -0.012 0.000 2.457 4 Y HA 0.094 4.633 4.550 -0.017 0.000 0.263 4 Y C -0.233 175.645 175.900 -0.036 0.000 1.164 4 Y CA 0.175 58.264 58.100 -0.018 0.000 1.274 4 Y CB 0.891 39.347 38.460 -0.006 0.000 1.097 4 Y HN 0.481 8.780 8.280 0.031 0.000 0.523 5 D N -1.257 119.170 120.400 0.044 0.000 2.523 5 D HA 0.255 4.889 4.640 -0.010 0.000 0.236 5 D C -2.065 174.185 176.300 -0.083 0.000 1.094 5 D CA -0.413 53.571 54.000 -0.026 0.000 0.942 5 D CB 4.391 45.156 40.800 -0.059 0.000 1.447 5 D HN -0.483 7.830 8.370 0.011 0.063 0.479 6 E N -0.031 120.104 120.200 -0.108 0.000 2.343 6 E HA 0.556 5.016 4.350 -0.139 -0.194 0.288 6 E C -1.565 174.947 176.600 -0.147 0.000 0.907 6 E CA -0.571 55.754 56.400 -0.124 0.000 0.792 6 E CB 2.503 32.147 29.700 -0.092 0.000 1.275 6 E HN 0.174 8.473 8.360 -0.103 0.000 0.402 7 I N 4.080 124.536 120.570 -0.190 0.000 2.957 7 I HA 0.266 4.339 4.170 -0.162 0.000 0.310 7 I C -0.739 175.274 176.117 -0.174 0.000 1.063 7 I CA -1.874 59.306 61.300 -0.201 0.000 1.033 7 I CB 4.307 42.122 38.000 -0.307 0.000 1.230 7 I HN 0.498 8.588 8.210 -0.201 0.000 0.447 8 E N 1.813 121.925 120.200 -0.147 0.000 2.383 8 E HA -0.018 4.253 4.350 -0.132 0.000 0.264 8 E C 0.807 177.306 176.600 -0.168 0.000 1.050 8 E CA 0.362 56.683 56.400 -0.132 0.000 0.896 8 E CB 0.398 30.044 29.700 -0.091 0.000 0.982 8 E HN 0.259 8.540 8.360 -0.132 0.000 0.424 9 I N 4.329 124.780 120.570 -0.198 0.000 2.423 9 I HA -0.370 3.518 4.170 -0.470 0.000 0.254 9 I C 0.617 176.565 176.117 -0.281 0.000 1.151 9 I CA 3.050 64.134 61.300 -0.360 0.000 1.421 9 I CB 0.287 38.064 38.000 -0.371 0.000 1.079 9 I HN 0.392 8.508 8.210 -0.157 0.000 0.431 10 E N -3.137 116.995 120.200 -0.113 0.000 2.204 10 E HA -0.331 4.041 4.350 0.036 0.000 0.194 10 E C 0.518 177.156 176.600 0.063 0.000 0.989 10 E CA 1.963 58.363 56.400 -0.000 0.000 0.824 10 E CB -0.789 28.916 29.700 0.008 0.000 0.756 10 E HN 0.085 8.353 8.360 -0.105 0.029 0.477 11 D N -1.412 119.001 120.400 0.022 0.000 2.194 11 D HA -0.038 4.678 4.640 0.127 0.000 0.204 11 D C 0.235 176.653 176.300 0.197 0.000 0.964 11 D CA 1.109 55.164 54.000 0.091 0.000 0.846 11 D CB 0.761 41.575 40.800 0.023 0.000 0.962 11 D HN -0.603 7.600 8.370 -0.045 0.140 0.490 12 M N -1.116 118.540 119.600 0.092 0.000 2.269 12 M HA -0.083 4.647 4.480 0.417 0.000 0.350 12 M C 0.344 176.882 176.300 0.396 0.000 1.429 12 M CA -0.240 55.193 55.300 0.222 0.000 1.063 12 M CB -0.518 32.063 32.600 -0.032 0.000 1.841 12 M HN -0.901 7.358 8.290 -0.051 0.000 0.455 13 T N 6.306 121.089 114.554 0.381 0.000 2.769 13 T HA -0.064 4.437 4.350 0.252 0.000 0.293 13 T C -0.296 174.547 174.700 0.239 0.000 0.931 13 T CA 0.598 62.834 62.100 0.227 0.000 1.139 13 T CB 0.267 69.150 68.868 0.026 0.000 0.881 13 T HN -0.121 8.381 8.240 0.436 0.000 0.532 14 F N 5.258 125.314 119.950 0.178 0.000 2.484 14 F HA 0.048 4.296 4.527 -0.465 0.000 0.360 14 F C -1.060 174.726 175.800 -0.023 0.000 1.101 14 F CA -1.822 56.127 58.000 -0.084 0.000 1.251 14 F CB 0.589 39.589 39.000 -0.001 0.000 1.132 14 F HN 0.228 8.803 8.300 0.458 0.000 0.570 15 E N 3.651 123.846 120.200 -0.007 0.000 2.593 15 E HA 0.539 4.819 4.350 -0.117 0.000 0.232 15 E C -1.514 175.105 176.600 0.030 0.000 1.026 15 E CA -4.272 52.105 56.400 -0.039 0.000 0.772 15 E CB 1.969 31.627 29.700 -0.069 0.000 1.310 15 E HN 0.150 8.475 8.360 -0.059 0.000 0.413 16 P HA -0.155 4.123 4.420 -0.237 0.000 0.218 16 P C 1.259 178.507 177.300 -0.087 0.000 1.148 16 P CA 1.990 65.044 63.100 -0.077 0.000 0.822 16 P CB 0.266 31.949 31.700 -0.029 0.000 0.784 17 E N -2.427 117.743 120.200 -0.049 0.000 2.204 17 E HA -0.237 4.082 4.350 -0.052 0.000 0.195 17 E C 0.953 177.535 176.600 -0.031 0.000 0.990 17 E CA 2.332 58.705 56.400 -0.044 0.000 0.821 17 E CB -0.436 29.243 29.700 -0.035 0.000 0.750 17 E HN 0.476 8.787 8.360 -0.037 0.027 0.477 18 N N -4.352 114.335 118.700 -0.021 0.000 2.184 18 N HA 0.230 4.992 4.740 0.036 0.000 0.206 18 N C -1.470 174.068 175.510 0.047 0.000 1.151 18 N CA -0.218 52.844 53.050 0.020 0.000 0.878 18 N CB 0.929 39.422 38.487 0.010 0.000 1.014 18 N HN -0.771 7.565 8.380 -0.030 0.027 0.512 19 Q N -4.985 114.810 119.800 -0.009 0.000 2.481 19 Q HA -0.384 3.865 4.340 -0.152 0.000 0.272 19 Q C -2.054 174.021 176.000 0.125 0.000 1.157 19 Q CA 1.333 57.133 55.803 -0.006 0.000 0.935 19 Q CB -2.213 26.538 28.738 0.022 0.000 1.338 19 Q HN -0.284 7.751 8.270 -0.049 0.206 0.494 20 M N -8.298 111.332 119.600 0.051 0.000 2.575 20 M HA 0.499 5.028 4.480 0.082 0.000 0.284 20 M C -2.034 174.186 176.300 -0.134 0.000 1.253 20 M CA -0.633 54.641 55.300 -0.045 0.000 0.861 20 M CB 4.291 36.668 32.600 -0.373 0.000 1.733 20 M HN -0.497 7.794 8.290 0.019 0.011 0.462 21 F N -0.575 119.367 119.950 -0.012 0.000 2.385 21 F HA 0.549 5.214 4.527 0.033 -0.118 0.336 21 F C 0.004 175.808 175.800 0.007 0.000 1.100 21 F CA -0.602 57.391 58.000 -0.011 0.000 1.116 21 F CB 1.825 40.789 39.000 -0.060 0.000 1.166 21 F HN 0.304 8.736 8.300 0.220 0.000 0.511 22 T N -0.360 114.328 114.554 0.223 0.000 2.912 22 T HA 0.958 5.732 4.350 0.207 -0.300 0.299 22 T C -1.664 173.199 174.700 0.270 0.000 1.052 22 T CA -2.189 60.023 62.100 0.187 0.000 0.996 22 T CB 2.964 71.872 68.868 0.066 0.000 1.070 22 T HN 1.022 9.295 8.240 0.237 0.109 0.465 23 Y N 2.855 123.267 120.300 0.186 0.000 2.326 23 Y HA 0.417 5.043 4.550 0.126 0.000 0.329 23 Y C -2.797 173.253 175.900 0.250 0.000 0.973 23 Y CA -2.388 55.832 58.100 0.200 0.000 1.162 23 Y CB 3.579 42.143 38.460 0.172 0.000 1.147 23 Y HN 0.637 9.061 8.280 0.427 0.112 0.456 24 P HA -0.140 4.253 4.420 -0.044 0.000 0.256 24 P C -1.810 175.511 177.300 0.034 0.000 1.173 24 P CA 0.888 63.928 63.100 -0.100 0.000 0.768 24 P CB -0.085 31.488 31.700 -0.212 0.000 0.758 25 C N 5.691 125.019 119.300 0.045 0.000 2.547 25 C HA 0.417 4.968 4.460 0.152 0.000 0.313 25 C C -2.405 172.569 174.990 -0.026 0.000 1.191 25 C CA -3.476 55.566 59.018 0.041 0.000 1.474 25 C CB 2.583 30.203 27.740 -0.199 0.000 2.081 25 C HN 0.049 8.275 8.230 -0.006 0.000 0.476 26 P HA 0.301 4.707 4.420 -0.022 0.000 0.287 26 P C -1.380 175.903 177.300 -0.028 0.000 1.307 26 P CA 0.029 63.121 63.100 -0.013 0.000 0.777 26 P CB -0.527 31.177 31.700 0.006 0.000 0.883 27 C N 1.361 120.637 119.300 -0.041 0.000 5.735 27 C HA 0.195 4.637 4.460 -0.030 0.000 0.297 27 C C 0.248 175.213 174.990 -0.043 0.000 0.608 27 C CA 0.317 59.308 59.018 -0.044 0.000 2.352 27 C CB 1.471 29.168 27.740 -0.071 0.000 1.898 27 C HN 0.701 8.908 8.230 -0.039 0.000 0.321 28 G N 1.390 110.159 108.800 -0.052 0.000 3.609 28 G HA2 -0.087 3.853 3.960 -0.034 0.000 0.219 28 G HA3 -0.087 3.850 3.960 -0.038 0.000 0.219 28 G C -1.693 173.178 174.900 -0.049 0.000 0.951 28 G CA 0.231 45.306 45.100 -0.042 0.000 0.867 28 G HN 0.147 8.398 8.290 -0.065 0.000 0.478 29 D N -0.192 120.165 120.400 -0.073 0.000 2.636 29 D HA 0.384 4.991 4.640 -0.055 0.000 0.275 29 D C -2.137 174.094 176.300 -0.116 0.000 1.130 29 D CA -1.094 52.860 54.000 -0.077 0.000 1.031 29 D CB 3.339 44.098 40.800 -0.068 0.000 1.451 29 D HN -0.468 7.848 8.370 -0.091 0.000 0.505 30 R N -1.767 118.678 120.500 -0.092 0.000 2.854 30 R HA 0.157 4.411 4.340 -0.142 0.000 0.271 30 R C -0.298 175.967 176.300 -0.058 0.000 0.996 30 R CA -1.597 54.457 56.100 -0.077 0.000 0.961 30 R CB 2.059 32.365 30.300 0.010 0.000 1.182 30 R HN -0.026 8.207 8.270 -0.061 0.000 0.479 31 F N 0.780 120.786 119.950 0.093 0.000 2.590 31 F HA -0.146 4.563 4.527 0.071 -0.139 0.389 31 F C -0.617 175.225 175.800 0.070 0.000 1.049 31 F CA 2.375 60.432 58.000 0.095 0.000 1.199 31 F CB -0.433 38.650 39.000 0.138 0.000 1.058 31 F HN 0.014 8.407 8.300 0.156 0.000 0.556 32 Q N 3.963 123.874 119.800 0.186 0.000 2.353 32 Q HA 0.826 5.372 4.340 0.060 -0.170 0.268 32 Q C -1.333 174.702 176.000 0.058 0.000 1.045 32 Q CA -1.324 54.516 55.803 0.062 0.000 0.811 32 Q CB 4.227 32.947 28.738 -0.030 0.000 1.305 32 Q HN 0.918 9.173 8.270 0.179 0.122 0.447 33 I N 1.447 122.019 120.570 0.003 0.000 2.610 33 I HA 0.370 4.600 4.170 0.101 0.000 0.289 33 I C -3.053 173.074 176.117 0.017 0.000 1.163 33 I CA -0.509 60.827 61.300 0.060 0.000 1.044 33 I CB 3.639 41.708 38.000 0.114 0.000 1.251 33 I HN 0.493 8.691 8.210 -0.019 0.000 0.424 34 Y N 5.661 126.046 120.300 0.142 0.000 2.301 34 Y HA 0.034 4.680 4.550 0.161 0.000 0.325 34 Y C 0.267 176.259 175.900 0.153 0.000 1.203 34 Y CA 0.378 58.563 58.100 0.141 0.000 1.255 34 Y CB 0.972 39.490 38.460 0.097 0.000 1.232 34 Y HN 0.239 8.715 8.280 0.326 0.000 0.501 35 L N 1.364 122.794 121.223 0.345 0.000 2.291 35 L HA -0.246 4.242 4.340 0.248 0.000 0.214 35 L C 1.250 178.244 176.870 0.206 0.000 1.120 35 L CA 2.016 57.021 54.840 0.275 0.000 0.799 35 L CB -0.005 42.250 42.059 0.327 0.000 0.925 35 L HN 0.358 8.814 8.230 0.377 0.000 0.446 36 D N -1.167 119.360 120.400 0.211 0.000 2.133 36 D HA -0.429 4.320 4.640 0.181 0.000 0.195 36 D C 1.996 178.387 176.300 0.152 0.000 0.997 36 D CA 4.672 58.774 54.000 0.170 0.000 0.840 36 D CB -0.500 40.365 40.800 0.108 0.000 0.947 36 D HN 0.374 8.875 8.370 0.256 0.023 0.452 37 D N -0.370 120.112 120.400 0.138 0.000 2.117 37 D HA -0.197 4.482 4.640 0.065 0.000 0.198 37 D C 1.806 178.098 176.300 -0.013 0.000 0.982 37 D CA 3.323 57.370 54.000 0.079 0.000 0.828 37 D CB 0.015 40.881 40.800 0.109 0.000 0.967 37 D HN -0.596 7.789 8.370 0.195 0.102 0.464 38 M N -0.403 119.161 119.600 -0.060 0.000 2.086 38 M HA -0.201 4.214 4.480 -0.457 -0.209 0.261 38 M C 2.912 178.914 176.300 -0.497 0.000 1.067 38 M CA 3.578 58.646 55.300 -0.386 0.000 1.116 38 M CB 0.339 32.721 32.600 -0.363 0.000 1.348 38 M HN -0.782 7.450 8.290 0.038 0.081 0.407 39 F N -0.352 119.423 119.950 -0.292 0.000 2.293 39 F HA -0.265 4.121 4.527 -0.235 0.000 0.300 39 F C 0.960 176.692 175.800 -0.113 0.000 1.086 39 F CA 2.472 60.361 58.000 -0.186 0.000 1.375 39 F CB -0.033 38.926 39.000 -0.069 0.000 1.045 39 F HN 0.372 8.623 8.300 0.102 0.111 0.516 40 E N -1.967 118.156 120.200 -0.129 0.000 2.268 40 E HA -0.155 4.070 4.350 -0.207 0.000 0.195 40 E C 0.852 177.358 176.600 -0.156 0.000 0.995 40 E CA 0.471 56.782 56.400 -0.148 0.000 0.836 40 E CB 0.914 30.596 29.700 -0.029 0.000 0.763 40 E HN -0.476 7.733 8.360 -0.013 0.143 0.491 41 G N -2.034 106.682 108.800 -0.140 0.000 2.184 41 G HA2 -0.381 3.675 3.960 0.159 0.000 0.206 41 G HA3 -0.381 3.581 3.960 0.003 0.000 0.206 41 G C -0.910 174.049 174.900 0.098 0.000 0.995 41 G CA -0.397 44.717 45.100 0.022 0.000 0.651 41 G HN -0.357 7.622 8.290 -0.224 0.176 0.511 42 E N 2.450 122.665 120.200 0.025 0.000 2.175 42 E HA 0.212 4.614 4.350 0.086 0.000 0.278 42 E C -1.641 175.005 176.600 0.078 0.000 0.969 42 E CA -1.734 54.702 56.400 0.059 0.000 0.796 42 E CB 1.319 31.037 29.700 0.030 0.000 1.104 42 E HN -0.583 7.692 8.360 -0.038 0.062 0.395 43 K N 4.436 124.923 120.400 0.145 0.000 2.521 43 K HA 0.218 4.608 4.320 0.117 0.000 0.248 43 K C -2.189 174.454 176.600 0.072 0.000 0.978 43 K CA -1.111 55.276 56.287 0.165 0.000 0.947 43 K CB 0.408 33.116 32.500 0.346 0.000 1.165 43 K HN 0.437 8.763 8.250 0.126 0.000 0.445 44 V N 3.946 123.889 119.914 0.048 0.000 2.851 44 V HA 0.507 4.792 4.120 0.000 -0.165 0.290 44 V C -2.440 173.686 176.094 0.052 0.000 1.330 44 V CA -0.739 61.579 62.300 0.029 0.000 0.944 44 V CB 3.003 34.843 31.823 0.029 0.000 1.090 44 V HN 0.213 8.435 8.190 0.053 0.000 0.436 45 A N 7.886 130.732 122.820 0.044 0.000 2.312 45 A HA 0.414 4.907 4.320 0.122 -0.100 0.326 45 A C -2.697 175.015 177.584 0.212 0.000 1.172 45 A CA -1.693 50.413 52.037 0.115 0.000 0.821 45 A CB 2.822 21.877 19.000 0.092 0.000 1.166 45 A HN 0.782 8.928 8.150 -0.006 0.000 0.493 46 V N 2.119 122.170 119.914 0.230 0.000 2.540 46 V HA 0.854 5.337 4.120 0.268 -0.202 0.302 46 V C -1.852 174.341 176.094 0.165 0.000 1.035 46 V CA -3.078 59.352 62.300 0.217 0.000 0.873 46 V CB 3.318 35.221 31.823 0.133 0.000 0.992 46 V HN 0.472 8.777 8.190 0.191 0.000 0.428 47 C N 8.830 128.156 119.300 0.042 0.000 2.295 47 C HA 0.652 5.019 4.460 -0.155 0.000 0.331 47 C C -2.270 172.650 174.990 -0.118 0.000 1.280 47 C CA -4.226 54.658 59.018 -0.224 0.000 1.746 47 C CB 1.427 28.664 27.740 -0.839 0.000 2.328 47 C HN 0.964 9.265 8.230 0.119 0.000 0.521 48 P HA 0.181 4.589 4.420 -0.019 0.000 0.279 48 P C -0.101 177.162 177.300 -0.062 0.000 1.252 48 P CA 0.120 63.195 63.100 -0.042 0.000 0.811 48 P CB 1.399 33.090 31.700 -0.015 0.000 1.035 49 S N 0.173 115.852 115.700 -0.036 0.000 1.356 49 S HA -0.329 4.129 4.470 -0.020 0.000 0.247 49 S C 0.212 174.791 174.600 -0.035 0.000 0.644 49 S CA 2.805 60.984 58.200 -0.034 0.000 1.137 49 S CB -1.110 62.066 63.200 -0.041 0.000 1.260 49 S HN 0.596 8.894 8.310 -0.020 0.000 0.500 50 C N 0.487 119.751 119.300 -0.060 0.000 2.504 50 C HA 0.245 4.689 4.460 -0.027 0.000 0.279 50 C C 0.037 175.013 174.990 -0.024 0.000 1.358 50 C CA 0.192 59.182 59.018 -0.047 0.000 1.747 50 C CB 1.400 29.095 27.740 -0.074 0.000 2.037 50 C HN -0.300 7.807 8.230 -0.092 0.068 0.503 51 S N 0.597 116.276 115.700 -0.036 0.000 3.734 51 S HA -0.395 4.281 4.470 0.003 -0.204 0.531 51 S C -1.517 173.113 174.600 0.049 0.000 0.757 51 S CA 0.948 59.151 58.200 0.007 0.000 1.388 51 S CB -1.470 61.742 63.200 0.020 0.000 0.878 51 S HN -0.058 8.208 8.310 -0.074 0.000 0.735 52 L N 1.184 122.453 121.223 0.076 0.000 2.401 52 L HA 0.425 4.868 4.340 0.170 0.000 0.266 52 L C -1.959 175.096 176.870 0.307 0.000 0.991 52 L CA -0.514 54.451 54.840 0.209 0.000 0.818 52 L CB 3.735 45.979 42.059 0.308 0.000 1.321 52 L HN -0.533 7.703 8.230 0.011 0.000 0.413 53 M N 3.801 123.540 119.600 0.233 0.000 2.393 53 M HA 0.987 5.875 4.480 0.234 -0.268 0.299 53 M C -1.625 174.721 176.300 0.076 0.000 1.103 53 M CA -1.069 54.331 55.300 0.168 0.000 0.910 53 M CB 3.871 36.528 32.600 0.095 0.000 1.659 53 M HN 0.157 8.563 8.290 0.194 0.000 0.445 54 I N -2.544 118.027 120.570 0.002 0.000 2.894 54 I HA 0.626 4.760 4.170 -0.061 0.000 0.302 54 I C -2.622 173.442 176.117 -0.088 0.000 1.188 54 I CA -3.134 58.116 61.300 -0.083 0.000 1.014 54 I CB 3.364 41.245 38.000 -0.198 0.000 1.242 54 I HN 0.548 8.774 8.210 0.026 0.000 0.430 55 D N 3.409 123.756 120.400 -0.087 0.000 2.362 55 D HA 0.220 5.020 4.640 -0.034 -0.180 0.242 55 D C -0.440 175.803 176.300 -0.095 0.000 1.132 55 D CA 1.757 55.718 54.000 -0.066 0.000 0.907 55 D CB 1.190 41.953 40.800 -0.062 0.000 1.195 55 D HN 0.076 8.392 8.370 -0.091 0.000 0.429 56 V N 0.544 120.427 119.914 -0.052 0.000 2.488 56 V HA 0.433 4.671 4.120 -0.139 -0.202 0.293 56 V C -0.634 175.451 176.094 -0.016 0.000 1.027 56 V CA -1.526 60.725 62.300 -0.082 0.000 0.862 56 V CB 2.496 34.251 31.823 -0.113 0.000 1.008 56 V HN -0.509 7.573 8.190 0.004 0.110 0.428 57 V N 7.637 127.496 119.914 -0.092 0.000 2.446 57 V HA -0.106 3.890 4.120 -0.207 0.000 0.276 57 V C -1.017 175.015 176.094 -0.104 0.000 1.030 57 V CA 1.012 63.224 62.300 -0.146 0.000 1.033 57 V CB -0.328 31.397 31.823 -0.164 0.000 0.993 57 V HN 0.852 8.858 8.190 -0.124 0.110 0.477 58 F N 3.992 123.878 119.950 -0.107 0.000 2.541 58 F HA 0.351 4.791 4.527 -0.145 0.000 0.331 58 F C -1.715 174.057 175.800 -0.047 0.000 1.057 58 F CA -2.143 55.799 58.000 -0.097 0.000 0.975 58 F CB 2.346 41.306 39.000 -0.068 0.000 1.246 58 F HN -0.492 7.427 8.300 -0.635 0.000 0.484 59 D N -0.694 119.816 120.400 0.185 0.000 2.547 59 D HA 0.200 4.844 4.640 0.006 0.000 0.231 59 D C 0.459 176.892 176.300 0.222 0.000 1.099 59 D CA -1.557 52.508 54.000 0.109 0.000 0.901 59 D CB 3.789 44.613 40.800 0.041 0.000 1.478 59 D HN -0.049 8.468 8.370 0.246 0.000 0.471 60 K N 1.618 122.118 120.400 0.166 0.000 2.063 60 K HA -0.305 4.153 4.320 0.230 0.000 0.208 60 K C 1.887 178.579 176.600 0.152 0.000 1.048 60 K CA 3.646 60.037 56.287 0.173 0.000 0.928 60 K CB -0.025 32.546 32.500 0.118 0.000 0.713 60 K HN 0.486 8.798 8.250 0.103 0.000 0.442 61 E N -1.691 118.579 120.200 0.117 0.000 2.112 61 E HA -0.255 4.160 4.350 0.108 0.000 0.190 61 E C 2.043 178.722 176.600 0.131 0.000 0.979 61 E CA 3.045 59.509 56.400 0.107 0.000 0.814 61 E CB -0.112 29.631 29.700 0.073 0.000 0.762 61 E HN -0.185 8.579 8.360 0.097 -0.346 0.460 62 D N 0.532 121.013 120.400 0.134 0.000 2.144 62 D HA -0.232 4.490 4.640 0.137 0.000 0.199 62 D C 2.553 178.998 176.300 0.242 0.000 0.984 62 D CA 3.352 57.445 54.000 0.155 0.000 0.834 62 D CB -0.292 40.572 40.800 0.106 0.000 0.955 62 D HN -0.396 8.045 8.370 0.119 0.000 0.465 63 L N -0.984 120.390 121.223 0.252 0.000 2.056 63 L HA -0.360 4.203 4.340 0.372 0.000 0.207 63 L C 2.088 179.134 176.870 0.295 0.000 1.078 63 L CA 3.072 58.091 54.840 0.298 0.000 0.749 63 L CB -0.568 41.645 42.059 0.258 0.000 0.901 63 L HN -0.014 8.354 8.230 0.230 0.000 0.433 64 A N -0.656 122.300 122.820 0.227 0.000 1.858 64 A HA -0.390 4.043 4.320 0.188 0.000 0.216 64 A C 2.305 180.063 177.584 0.291 0.000 1.190 64 A CA 3.291 55.460 52.037 0.220 0.000 0.617 64 A CB -1.026 18.064 19.000 0.150 0.000 0.827 64 A HN -0.097 8.102 8.150 0.201 0.071 0.443 65 E N -2.108 118.218 120.200 0.210 0.000 2.152 65 E HA -0.347 4.075 4.350 0.119 0.000 0.192 65 E C 2.177 178.859 176.600 0.136 0.000 0.983 65 E CA 2.788 59.275 56.400 0.145 0.000 0.818 65 E CB 0.100 29.860 29.700 0.100 0.000 0.758 65 E HN -0.239 8.236 8.360 0.191 0.000 0.467 66 Y N 1.396 121.748 120.300 0.087 0.000 2.242 66 Y HA -0.421 4.108 4.550 -0.035 0.000 0.291 66 Y C 1.449 177.372 175.900 0.038 0.000 1.137 66 Y CA 2.970 61.101 58.100 0.051 0.000 1.181 66 Y CB 0.020 38.577 38.460 0.161 0.000 0.989 66 Y HN -0.439 8.054 8.280 0.356 0.000 0.527 67 Y N 0.365 120.664 120.300 -0.001 0.000 2.114 67 Y HA -0.602 3.862 4.550 -0.142 0.000 0.282 67 Y C 0.994 176.806 175.900 -0.147 0.000 1.165 67 Y CA 3.822 61.866 58.100 -0.094 0.000 1.148 67 Y CB -0.593 37.850 38.460 -0.028 0.000 0.972 67 Y HN 0.447 8.872 8.280 0.369 0.076 0.504 68 E N -1.001 118.837 120.200 -0.602 0.000 2.072 68 E HA -0.394 3.336 4.350 -1.034 0.000 0.190 68 E C 2.290 178.645 176.600 -0.408 0.000 0.982 68 E CA 2.633 58.641 56.400 -0.654 0.000 0.803 68 E CB -0.072 29.436 29.700 -0.320 0.000 0.755 68 E HN -0.689 7.483 8.360 -0.166 0.089 0.453 69 E N -1.704 118.309 120.200 -0.312 0.000 2.152 69 E HA -0.198 4.032 4.350 -0.201 0.000 0.192 69 E C 1.776 178.174 176.600 -0.338 0.000 0.983 69 E CA 1.962 58.205 56.400 -0.262 0.000 0.818 69 E CB -0.081 29.503 29.700 -0.193 0.000 0.758 69 E HN -0.322 7.883 8.360 -0.258 0.000 0.467 70 A N -3.673 118.810 122.820 -0.562 0.000 2.123 70 A HA 0.046 4.115 4.320 -0.417 0.000 0.214 70 A C 0.204 177.573 177.584 -0.359 0.000 1.152 70 A CA 0.169 51.866 52.037 -0.566 0.000 0.728 70 A CB 0.439 18.832 19.000 -1.011 0.000 0.814 70 A HN 0.233 7.874 8.150 -0.662 0.112 0.464 71 G N -1.702 106.879 108.800 -0.365 0.000 2.341 71 G HA2 -0.305 3.457 3.960 -0.330 0.000 0.278 71 G HA3 -0.305 3.515 3.960 -0.233 0.000 0.278 71 G C -0.467 174.268 174.900 -0.276 0.000 1.111 71 G CA 0.183 45.104 45.100 -0.298 0.000 0.982 71 G HN -0.630 7.259 8.290 -0.436 0.140 0.502 72 I N -1.272 119.142 120.570 -0.259 0.000 3.204 72 I HA 0.245 4.271 4.170 -0.239 0.000 0.313 72 I C -0.454 175.694 176.117 0.051 0.000 1.082 72 I CA -1.822 59.403 61.300 -0.125 0.000 1.033 72 I CB 2.190 40.208 38.000 0.030 0.000 1.304 72 I HN 0.027 8.020 8.210 -0.362 0.000 0.536 73 H N 1.725 120.886 119.070 0.152 0.000 2.481 73 H HA 0.263 4.945 4.556 0.210 0.000 0.339 73 H C -1.765 173.607 175.328 0.073 0.000 1.131 73 H CA -2.860 53.278 56.048 0.149 0.000 1.301 73 H CB 0.130 29.912 29.762 0.033 0.000 1.476 73 H HN 0.083 8.361 8.280 -0.005 0.000 0.529 74 P HA 0.141 3.838 4.420 -1.206 0.000 0.263 74 P C -1.907 175.160 177.300 -0.390 0.000 1.195 74 P CA -0.855 61.997 63.100 -0.414 0.000 0.762 74 P CB -0.711 30.875 31.700 -0.190 0.000 0.799 75 P HA 0.171 4.207 4.420 -0.641 0.000 0.276 75 P C -1.530 175.596 177.300 -0.291 0.000 1.261 75 P CA -1.228 61.513 63.100 -0.599 0.000 0.800 75 P CB 0.967 32.148 31.700 -0.866 0.000 1.066 76 E N -0.749 119.403 120.200 -0.081 0.000 2.373 76 E HA 0.029 4.372 4.350 -0.012 0.000 0.267 76 E C -1.479 175.161 176.600 0.068 0.000 1.032 76 E CA -1.650 54.779 56.400 0.050 0.000 0.889 76 E CB -0.943 28.851 29.700 0.157 0.000 0.984 76 E HN -0.093 8.248 8.360 -0.033 0.000 0.425 77 P HA -0.112 4.310 4.420 0.003 0.000 0.263 77 P C -1.041 176.300 177.300 0.068 0.000 1.175 77 P CA 0.443 63.560 63.100 0.029 0.000 0.761 77 P CB 0.290 32.002 31.700 0.020 0.000 0.794 78 I N -1.526 119.086 120.570 0.070 0.000 2.347 78 I HA -0.112 4.128 4.170 0.117 0.000 0.294 78 I C 0.207 176.361 176.117 0.063 0.000 1.090 78 I CA -0.500 60.854 61.300 0.091 0.000 1.314 78 I CB -1.288 36.775 38.000 0.104 0.000 1.423 78 I HN -0.219 8.021 8.210 0.049 0.000 0.503 79 A N 3.933 126.787 122.820 0.056 0.000 2.910 79 A HA -0.328 4.011 4.320 0.032 0.000 0.267 79 A C -1.279 176.323 177.584 0.030 0.000 1.310 79 A CA 0.841 52.900 52.037 0.037 0.000 0.934 79 A CB -1.314 17.706 19.000 0.034 0.000 1.057 79 A HN 0.511 8.699 8.150 0.063 0.000 0.742 80 A N -2.014 120.826 122.820 0.033 0.000 2.320 80 A HA 0.167 4.501 4.320 0.022 0.000 0.334 80 A C -0.646 176.951 177.584 0.022 0.000 1.147 80 A CA -0.838 51.214 52.037 0.025 0.000 0.820 80 A CB 1.737 20.752 19.000 0.025 0.000 1.218 80 A HN -0.705 7.386 8.150 0.040 0.083 0.482 81 A N 0.293 123.123 122.820 0.017 0.000 2.488 81 A HA -0.058 4.270 4.320 0.015 0.000 0.249 81 A C -0.385 177.207 177.584 0.013 0.000 1.083 81 A CA 0.471 52.516 52.037 0.014 0.000 0.768 81 A CB -0.182 18.825 19.000 0.011 0.000 1.017 81 A HN 0.216 8.376 8.150 0.016 0.000 0.496 82 A N 0.000 122.828 122.820 0.013 0.000 2.254 82 A HA 0.000 4.326 4.320 0.009 0.000 0.244 82 A CA 0.000 52.044 52.037 0.011 0.000 0.836 82 A CB 0.000 19.009 19.000 0.014 0.000 0.831 82 A HN 0.000 8.158 8.150 0.014 0.000 0.486