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 1l8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKLPESPKRA EEIWQQSVIG DYLARFKNDR VKALKAMEMT WNNMEKKEKL DATA SEQUENCE MWIKKAAEDQ KRYERELSEM RAPPAATNSS KKLE 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 3.942 3.960 -0.030 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 K N -0.807 119.596 120.400 0.004 0.000 2.580 2 K HA 0.054 4.390 4.320 0.027 0.000 0.287 2 K C -0.811 175.827 176.600 0.063 0.000 1.005 2 K CA -0.156 56.148 56.287 0.028 0.000 1.200 2 K CB 1.511 34.025 32.500 0.023 0.000 1.568 2 K HN 0.002 8.111 8.250 -0.015 0.132 0.685 3 L N -4.646 116.633 121.223 0.093 0.000 3.386 3 L HA 0.366 4.764 4.340 0.096 0.000 0.307 3 L C -0.999 175.972 176.870 0.170 0.000 1.235 3 L CA -0.720 54.193 54.840 0.121 0.000 1.056 3 L CB -1.079 41.026 42.059 0.076 0.000 1.453 3 L HN 0.308 8.584 8.230 0.076 0.000 0.615 4 P HA -0.235 4.266 4.420 0.136 0.000 0.206 4 P C -0.350 177.070 177.300 0.200 0.000 1.142 4 P CA 2.418 65.659 63.100 0.235 0.000 0.946 4 P CB 0.289 32.162 31.700 0.288 0.000 0.777 5 E N -3.153 117.243 120.200 0.326 0.000 4.156 5 E HA 0.004 4.287 4.350 -0.112 0.000 0.223 5 E C -1.856 174.220 176.600 -0.874 0.000 1.107 5 E CA -0.365 55.895 56.400 -0.233 0.000 0.903 5 E CB 1.942 31.485 29.700 -0.263 0.000 2.687 5 E HN -0.089 8.837 8.360 0.944 0.000 0.517 6 S N -1.888 112.444 115.700 -2.281 0.000 4.344 6 S HA 0.024 3.489 4.470 -1.674 0.000 0.189 6 S C -2.703 171.521 174.600 -0.628 0.000 0.768 6 S CA -0.158 57.197 58.200 -1.409 0.000 0.976 6 S CB -0.267 62.669 63.200 -0.440 0.000 0.443 6 S HN -0.011 6.851 8.310 -2.413 0.000 0.807 7 P HA -0.047 4.473 4.420 -0.138 -0.184 0.287 7 P C -1.101 176.160 177.300 -0.064 0.000 1.282 7 P CA 0.132 63.140 63.100 -0.153 0.000 0.804 7 P CB 0.671 32.361 31.700 -0.017 0.000 1.323 8 K N -3.047 117.365 120.400 0.020 0.000 2.850 8 K HA 0.129 4.480 4.320 0.052 0.000 0.175 8 K C -0.419 176.252 176.600 0.118 0.000 1.137 8 K CA -1.526 54.795 56.287 0.057 0.000 1.125 8 K CB -0.161 32.364 32.500 0.041 0.000 0.766 8 K HN 0.336 8.610 8.250 0.039 0.000 0.438 9 R N -3.673 116.906 120.500 0.131 0.000 3.736 9 R HA -0.531 3.991 4.340 0.161 -0.085 0.347 9 R C 1.337 177.797 176.300 0.266 0.000 0.518 9 R CA 3.065 59.271 56.100 0.177 0.000 1.088 9 R CB -3.033 27.367 30.300 0.167 0.000 0.808 9 R HN -0.209 8.125 8.270 0.107 0.000 0.532 10 A N 2.769 125.795 122.820 0.344 0.000 1.833 10 A HA -0.209 4.590 4.320 0.691 -0.065 0.215 10 A C 1.792 179.686 177.584 0.517 0.000 1.275 10 A CA 2.574 54.962 52.037 0.584 0.000 0.602 10 A CB -0.358 19.102 19.000 0.767 0.000 0.929 10 A HN -0.097 8.228 8.150 0.292 0.000 0.462 11 E N -1.943 118.439 120.200 0.303 0.000 2.273 11 E HA -0.370 4.113 4.350 0.222 0.000 0.198 11 E C 1.611 178.306 176.600 0.159 0.000 1.002 11 E CA 2.980 59.484 56.400 0.174 0.000 0.828 11 E CB -0.226 29.484 29.700 0.017 0.000 0.747 11 E HN 0.393 8.891 8.360 0.230 0.000 0.491 12 E N -1.564 118.724 120.200 0.147 0.000 2.011 12 E HA -0.191 4.187 4.350 0.047 0.000 0.191 12 E C 2.260 178.909 176.600 0.082 0.000 0.980 12 E CA 1.905 58.355 56.400 0.083 0.000 0.814 12 E CB -0.127 29.607 29.700 0.057 0.000 0.775 12 E HN -0.885 7.528 8.360 0.174 0.051 0.454 13 I N 0.669 121.308 120.570 0.114 0.000 2.113 13 I HA -0.373 3.808 4.170 0.017 0.000 0.242 13 I C 2.138 178.253 176.117 -0.004 0.000 1.064 13 I CA 3.572 64.911 61.300 0.064 0.000 1.320 13 I CB -0.054 38.011 38.000 0.109 0.000 1.028 13 I HN -0.782 7.519 8.210 0.151 0.000 0.406 14 W N -2.062 119.147 121.300 -0.151 0.000 2.413 14 W HA -0.377 4.011 4.660 -0.453 0.000 0.315 14 W C 1.645 178.048 176.519 -0.192 0.000 1.186 14 W CA 5.002 62.127 57.345 -0.367 0.000 1.326 14 W CB 0.028 28.996 29.460 -0.821 0.000 1.153 14 W HN -0.434 7.931 8.180 0.308 0.000 0.489 15 Q N -0.923 118.991 119.800 0.191 0.000 1.967 15 Q HA -0.628 3.799 4.340 0.145 0.000 0.210 15 Q C 2.295 178.280 176.000 -0.026 0.000 1.005 15 Q CA 3.666 59.526 55.803 0.096 0.000 0.862 15 Q CB -0.457 28.328 28.738 0.078 0.000 0.939 15 Q HN -0.490 7.854 8.270 0.283 0.097 0.417 16 Q N -2.823 116.958 119.800 -0.032 0.000 2.197 16 Q HA -0.331 3.984 4.340 -0.042 0.000 0.211 16 Q C 3.131 179.060 176.000 -0.117 0.000 0.993 16 Q CA 2.658 58.425 55.803 -0.060 0.000 0.883 16 Q CB -0.895 27.812 28.738 -0.052 0.000 0.916 16 Q HN -0.320 7.949 8.270 -0.001 0.000 0.418 17 S N -1.392 114.183 115.700 -0.208 0.000 2.368 17 S HA -0.179 4.147 4.470 -0.240 0.000 0.224 17 S C 1.702 176.088 174.600 -0.357 0.000 1.029 17 S CA 3.228 61.230 58.200 -0.331 0.000 0.988 17 S CB 0.274 63.148 63.200 -0.544 0.000 0.838 17 S HN -0.537 7.531 8.310 -0.194 0.126 0.462 18 V N -2.873 116.811 119.914 -0.383 0.000 2.521 18 V HA 0.133 4.143 4.120 -0.185 0.000 0.239 18 V C 1.311 177.518 176.094 0.190 0.000 1.053 18 V CA 2.049 64.267 62.300 -0.137 0.000 1.073 18 V CB 0.263 32.001 31.823 -0.141 0.000 0.746 18 V HN 0.201 7.958 8.190 -0.411 0.186 0.476 19 I N 1.707 122.334 120.570 0.096 0.000 2.227 19 I HA -0.574 3.685 4.170 0.147 0.000 0.250 19 I C 1.168 177.347 176.117 0.104 0.000 1.087 19 I CA 3.754 65.117 61.300 0.106 0.000 1.352 19 I CB -0.410 37.603 38.000 0.023 0.000 1.043 19 I HN 0.606 8.719 8.210 -0.004 0.094 0.425 20 G N -2.375 106.446 108.800 0.034 0.000 2.418 20 G HA2 -0.433 3.532 3.960 0.009 0.000 0.217 20 G HA3 -0.433 3.512 3.960 -0.024 0.000 0.217 20 G C 0.965 175.870 174.900 0.007 0.000 1.158 20 G CA 2.039 47.142 45.100 0.005 0.000 0.771 20 G HN -0.147 8.115 8.290 -0.002 0.027 0.545 21 D N 1.762 122.153 120.400 -0.015 0.000 2.249 21 D HA -0.054 4.545 4.640 -0.069 0.000 0.205 21 D C 1.930 178.178 176.300 -0.088 0.000 0.962 21 D CA 2.405 56.353 54.000 -0.087 0.000 0.860 21 D CB 0.305 40.992 40.800 -0.188 0.000 0.955 21 D HN 0.058 8.323 8.370 -0.010 0.099 0.505 22 Y N -0.404 119.889 120.300 -0.013 0.000 2.286 22 Y HA -0.275 4.300 4.550 0.041 0.000 0.293 22 Y C 2.155 178.080 175.900 0.042 0.000 1.124 22 Y CA 3.585 61.702 58.100 0.027 0.000 1.178 22 Y CB 0.379 38.862 38.460 0.038 0.000 1.010 22 Y HN -0.062 8.239 8.280 0.240 0.123 0.536 23 L N -2.411 118.919 121.223 0.178 0.000 2.240 23 L HA -0.312 4.087 4.340 0.097 0.000 0.211 23 L C 1.650 178.568 176.870 0.079 0.000 1.106 23 L CA 1.787 56.687 54.840 0.098 0.000 0.793 23 L CB -0.154 41.936 42.059 0.052 0.000 0.927 23 L HN 0.634 8.847 8.230 0.174 0.121 0.446 24 A N -0.808 122.050 122.820 0.062 0.000 1.898 24 A HA -0.208 4.136 4.320 0.039 0.000 0.216 24 A C 1.216 178.840 177.584 0.067 0.000 1.181 24 A CA 2.604 54.667 52.037 0.043 0.000 0.620 24 A CB -0.766 18.238 19.000 0.007 0.000 0.819 24 A HN -0.352 7.719 8.150 0.059 0.114 0.442 25 R N -2.562 117.978 120.500 0.068 0.000 2.119 25 R HA -0.273 4.084 4.340 0.028 0.000 0.246 25 R C 1.129 177.526 176.300 0.161 0.000 1.146 25 R CA 2.333 58.477 56.100 0.074 0.000 0.962 25 R CB 0.045 30.379 30.300 0.056 0.000 0.863 25 R HN -0.429 7.871 8.270 0.050 0.000 0.442 26 F N -2.141 117.818 119.950 0.015 0.000 2.682 26 F HA 0.159 4.693 4.527 0.012 0.000 0.308 26 F C -1.285 174.523 175.800 0.014 0.000 1.093 26 F CA -2.261 55.749 58.000 0.017 0.000 1.244 26 F CB 1.163 40.181 39.000 0.029 0.000 1.052 26 F HN -0.625 7.840 8.300 0.290 0.010 0.573 27 K N 1.512 122.030 120.400 0.197 0.000 3.585 27 K HA -0.408 3.982 4.320 0.056 -0.036 0.275 27 K C -0.818 175.758 176.600 -0.040 0.000 1.026 27 K CA 0.643 56.979 56.287 0.081 0.000 0.800 27 K CB -2.321 30.247 32.500 0.114 0.000 1.401 27 K HN -0.264 7.907 8.250 0.176 0.184 0.453 28 N N -2.743 115.912 118.700 -0.075 0.000 3.476 28 N HA -0.258 4.429 4.740 -0.089 0.000 0.247 28 N C -1.155 174.190 175.510 -0.275 0.000 1.143 28 N CA 0.781 53.738 53.050 -0.154 0.000 0.777 28 N CB -0.692 37.690 38.487 -0.174 0.000 1.176 28 N HN 0.557 8.816 8.380 -0.010 0.115 0.557 29 D N -0.404 119.889 120.400 -0.178 0.000 2.340 29 D HA -0.017 4.375 4.640 -0.414 0.000 0.220 29 D C 1.094 177.381 176.300 -0.022 0.000 1.039 29 D CA -0.456 53.461 54.000 -0.138 0.000 0.866 29 D CB 0.369 41.282 40.800 0.188 0.000 0.913 29 D HN -0.581 7.762 8.370 -0.045 0.000 0.523 30 R N -0.262 120.219 120.500 -0.032 0.000 2.323 30 R HA -0.467 3.880 4.340 0.010 0.000 0.259 30 R C 1.505 177.798 176.300 -0.011 0.000 1.104 30 R CA 3.212 59.303 56.100 -0.014 0.000 0.961 30 R CB -0.928 29.348 30.300 -0.039 0.000 0.929 30 R HN 0.094 8.234 8.270 -0.055 0.097 0.457 31 V N -1.308 118.591 119.914 -0.025 0.000 2.277 31 V HA -0.459 3.650 4.120 -0.017 0.000 0.253 31 V C 2.562 178.669 176.094 0.022 0.000 1.067 31 V CA 3.809 66.105 62.300 -0.008 0.000 1.047 31 V CB -0.811 31.007 31.823 -0.008 0.000 0.649 31 V HN 0.178 8.320 8.190 -0.056 0.014 0.447 32 K N -2.314 118.125 120.400 0.065 0.000 2.116 32 K HA -0.200 4.173 4.320 0.090 0.000 0.203 32 K C 1.951 178.595 176.600 0.073 0.000 1.052 32 K CA 2.567 58.918 56.287 0.106 0.000 0.952 32 K CB -0.179 32.437 32.500 0.193 0.000 0.729 32 K HN 0.700 9.008 8.250 0.070 -0.016 0.446 33 A N 1.002 123.859 122.820 0.062 0.000 1.865 33 A HA -0.215 4.020 4.320 -0.142 0.000 0.217 33 A C 2.230 179.682 177.584 -0.220 0.000 1.191 33 A CA 3.066 55.058 52.037 -0.075 0.000 0.623 33 A CB -0.894 18.134 19.000 0.047 0.000 0.826 33 A HN -0.560 7.550 8.150 0.085 0.091 0.444 34 L N -2.746 118.420 121.223 -0.094 0.000 2.081 34 L HA -0.403 3.885 4.340 -0.086 0.000 0.212 34 L C 2.098 178.917 176.870 -0.084 0.000 1.080 34 L CA 3.171 57.961 54.840 -0.084 0.000 0.754 34 L CB 0.040 42.065 42.059 -0.057 0.000 0.893 34 L HN 0.690 8.772 8.230 -0.049 0.118 0.433 35 K N -1.408 118.957 120.400 -0.059 0.000 2.021 35 K HA -0.243 4.055 4.320 -0.036 0.000 0.205 35 K C 2.380 178.969 176.600 -0.018 0.000 1.047 35 K CA 1.945 58.215 56.287 -0.029 0.000 0.943 35 K CB -0.962 31.542 32.500 0.007 0.000 0.725 35 K HN -0.777 7.352 8.250 -0.043 0.095 0.439 36 A N 0.799 123.599 122.820 -0.034 0.000 2.042 36 A HA -0.309 4.087 4.320 0.126 0.000 0.222 36 A C 1.279 178.868 177.584 0.008 0.000 1.167 36 A CA 3.127 55.176 52.037 0.021 0.000 0.649 36 A CB -0.771 18.295 19.000 0.109 0.000 0.809 36 A HN 0.514 8.529 8.150 -0.036 0.113 0.457 37 M N -2.505 117.033 119.600 -0.103 0.000 2.299 37 M HA -0.282 4.494 4.480 0.495 0.000 0.264 37 M C 1.736 178.124 176.300 0.146 0.000 1.095 37 M CA 3.037 58.448 55.300 0.184 0.000 1.165 37 M CB 0.127 32.821 32.600 0.157 0.000 1.349 37 M HN -0.207 7.923 8.290 -0.214 0.031 0.446 38 E N 0.427 120.624 120.200 -0.004 0.000 2.017 38 E HA -0.381 3.801 4.350 -0.279 0.000 0.193 38 E C 2.280 178.862 176.600 -0.029 0.000 0.997 38 E CA 3.248 59.575 56.400 -0.121 0.000 0.804 38 E CB 0.008 29.619 29.700 -0.149 0.000 0.757 38 E HN -0.028 8.127 8.360 -0.036 0.183 0.448 39 M N -1.920 117.687 119.600 0.011 0.000 2.180 39 M HA -0.379 4.121 4.480 0.033 0.000 0.260 39 M C 2.158 178.498 176.300 0.068 0.000 1.071 39 M CA 4.607 59.932 55.300 0.042 0.000 1.096 39 M CB -0.182 32.446 32.600 0.047 0.000 1.276 39 M HN 0.352 8.537 8.290 0.000 0.105 0.426 40 T N -2.815 111.795 114.554 0.094 0.000 2.836 40 T HA -0.396 4.005 4.350 0.086 0.000 0.268 40 T C 0.596 175.287 174.700 -0.015 0.000 1.080 40 T CA 3.461 65.622 62.100 0.101 0.000 1.128 40 T CB -0.424 68.581 68.868 0.229 0.000 0.839 40 T HN -0.185 8.120 8.240 0.108 0.000 0.507 41 W N 0.549 121.628 121.300 -0.369 0.000 2.525 41 W HA -0.125 3.809 4.660 -1.209 0.000 0.288 41 W C 0.031 176.203 176.519 -0.578 0.000 1.200 41 W CA 0.921 57.752 57.345 -0.856 0.000 1.349 41 W CB 0.179 28.997 29.460 -1.069 0.000 1.102 41 W HN -0.456 7.605 8.180 0.120 0.191 0.558 42 N N 0.922 119.755 118.700 0.221 0.000 2.250 42 N HA -0.219 4.482 4.740 -0.066 0.000 0.181 42 N C 2.055 177.518 175.510 -0.078 0.000 1.017 42 N CA 3.036 56.143 53.050 0.095 0.000 0.866 42 N CB 0.515 39.118 38.487 0.193 0.000 0.985 42 N HN -0.348 8.152 8.380 0.345 0.087 0.429 43 N N 0.336 119.005 118.700 -0.051 0.000 2.453 43 N HA -0.254 4.459 4.740 -0.045 0.000 0.183 43 N C 0.864 176.313 175.510 -0.102 0.000 1.041 43 N CA 2.403 55.421 53.050 -0.054 0.000 0.900 43 N CB -0.214 38.263 38.487 -0.016 0.000 0.961 43 N HN 0.269 8.641 8.380 -0.014 0.000 0.443 44 M N -1.987 117.503 119.600 -0.183 0.000 2.394 44 M HA -0.105 4.296 4.480 -0.131 0.000 0.266 44 M C -0.998 175.155 176.300 -0.246 0.000 1.098 44 M CA 1.038 56.212 55.300 -0.210 0.000 1.149 44 M CB 0.633 33.068 32.600 -0.276 0.000 1.369 44 M HN -0.519 7.470 8.290 -0.226 0.165 0.450 45 E N -4.939 115.062 120.200 -0.331 0.000 7.387 45 E HA -0.401 3.768 4.350 -0.302 0.000 0.443 45 E C -0.812 175.536 176.600 -0.420 0.000 1.431 45 E CA 0.493 56.704 56.400 -0.314 0.000 2.661 45 E CB -0.934 28.650 29.700 -0.193 0.000 1.310 45 E HN -0.947 7.183 8.360 -0.384 0.000 0.382 46 K N -0.454 119.756 120.400 -0.316 0.000 2.293 46 K HA -0.415 3.678 4.320 -0.378 0.000 0.204 46 K C 1.365 177.772 176.600 -0.322 0.000 1.045 46 K CA 2.754 58.852 56.287 -0.315 0.000 0.933 46 K CB -0.302 32.078 32.500 -0.198 0.000 0.736 46 K HN 0.249 8.356 8.250 -0.237 0.000 0.463 47 K N -1.923 118.310 120.400 -0.278 0.000 1.978 47 K HA -0.343 3.889 4.320 -0.147 0.000 0.214 47 K C 2.880 179.309 176.600 -0.286 0.000 1.049 47 K CA 3.305 59.462 56.287 -0.216 0.000 0.939 47 K CB -0.259 32.143 32.500 -0.163 0.000 0.721 47 K HN -0.216 7.834 8.250 -0.255 0.047 0.441 48 E N -1.499 118.411 120.200 -0.482 0.000 2.005 48 E HA -0.178 4.038 4.350 -0.224 0.000 0.191 48 E C 2.192 177.989 176.600 -1.339 0.000 0.987 48 E CA 2.091 58.033 56.400 -0.764 0.000 0.814 48 E CB -0.600 28.451 29.700 -1.082 0.000 0.772 48 E HN -0.619 7.448 8.360 -0.489 0.000 0.453 49 K N -0.613 118.742 120.400 -1.742 0.000 2.005 49 K HA -0.410 2.004 4.320 -3.176 0.000 0.229 49 K C 2.351 178.393 176.600 -0.930 0.000 1.050 49 K CA 3.261 58.330 56.287 -2.030 0.000 0.994 49 K CB -0.625 30.752 32.500 -1.871 0.000 0.736 49 K HN -0.626 6.652 8.250 -1.619 0.000 0.448 50 L N -2.077 118.808 121.223 -0.563 0.000 2.021 50 L HA -0.311 3.919 4.340 -0.183 0.000 0.215 50 L C 2.332 179.141 176.870 -0.102 0.000 1.074 50 L CA 3.103 57.797 54.840 -0.244 0.000 0.760 50 L CB -0.738 41.210 42.059 -0.184 0.000 0.889 50 L HN -0.606 7.260 8.230 -0.606 0.000 0.433 51 M N -2.851 116.697 119.600 -0.086 0.000 2.213 51 M HA -0.418 4.105 4.480 0.071 0.000 0.263 51 M C 2.416 178.879 176.300 0.272 0.000 1.062 51 M CA 3.771 59.126 55.300 0.092 0.000 1.105 51 M CB -0.382 32.299 32.600 0.134 0.000 1.385 51 M HN -0.847 7.325 8.290 -0.195 0.000 0.417 52 W N -1.410 119.870 121.300 -0.034 0.000 2.363 52 W HA -0.256 4.517 4.660 0.189 0.000 0.296 52 W C 2.247 178.848 176.519 0.136 0.000 1.212 52 W CA 2.619 60.028 57.345 0.106 0.000 1.260 52 W CB -1.635 27.896 29.460 0.119 0.000 1.131 52 W HN 0.428 8.497 8.180 0.165 0.210 0.530 53 I N -0.513 120.248 120.570 0.319 0.000 2.069 53 I HA -0.749 3.574 4.170 0.268 0.008 0.237 53 I C 2.057 178.280 176.117 0.177 0.000 1.053 53 I CA 4.380 65.817 61.300 0.227 0.000 1.311 53 I CB -0.601 37.482 38.000 0.137 0.000 1.030 53 I HN -0.417 7.826 8.210 0.226 0.102 0.398 54 K N -1.163 119.321 120.400 0.140 0.000 2.218 54 K HA -0.420 3.958 4.320 0.098 0.000 0.205 54 K C 2.502 179.173 176.600 0.119 0.000 1.046 54 K CA 3.469 59.822 56.287 0.111 0.000 0.933 54 K CB -0.380 32.172 32.500 0.086 0.000 0.728 54 K HN -0.589 7.737 8.250 0.126 0.000 0.454 55 K N -1.153 119.337 120.400 0.150 0.000 2.002 55 K HA -0.316 4.065 4.320 0.101 0.000 0.209 55 K C 1.956 178.620 176.600 0.108 0.000 1.048 55 K CA 3.296 59.658 56.287 0.125 0.000 0.930 55 K CB -0.092 32.495 32.500 0.145 0.000 0.714 55 K HN -0.507 7.721 8.250 0.193 0.137 0.438 56 A N -3.075 119.823 122.820 0.131 0.000 2.132 56 A HA 0.078 4.449 4.320 0.086 0.000 0.213 56 A C 1.892 179.544 177.584 0.114 0.000 1.154 56 A CA 1.938 54.040 52.037 0.110 0.000 0.753 56 A CB -0.630 18.439 19.000 0.116 0.000 0.826 56 A HN -0.526 7.726 8.150 0.170 0.000 0.469 57 A N -0.951 121.941 122.820 0.120 0.000 1.970 57 A HA -0.167 4.225 4.320 0.120 0.000 0.216 57 A C 1.671 179.313 177.584 0.096 0.000 1.170 57 A CA 2.677 54.780 52.037 0.111 0.000 0.645 57 A CB -0.492 18.569 19.000 0.102 0.000 0.816 57 A HN 0.674 8.656 8.150 0.129 0.245 0.447 58 E N -2.573 117.680 120.200 0.088 0.000 2.208 58 E HA -0.234 4.155 4.350 0.064 0.000 0.193 58 E C 1.363 178.008 176.600 0.074 0.000 0.988 58 E CA 2.542 58.985 56.400 0.072 0.000 0.828 58 E CB 0.058 29.796 29.700 0.064 0.000 0.763 58 E HN 0.221 8.403 8.360 0.094 0.234 0.478 59 D N -1.819 118.632 120.400 0.085 0.000 2.213 59 D HA 0.014 4.699 4.640 0.075 0.000 0.205 59 D C 2.056 178.438 176.300 0.137 0.000 0.961 59 D CA 2.320 56.373 54.000 0.088 0.000 0.853 59 D CB 0.587 41.430 40.800 0.071 0.000 0.967 59 D HN -0.649 7.702 8.370 0.090 0.073 0.496 60 Q N -0.219 119.681 119.800 0.166 0.000 2.297 60 Q HA -0.321 4.280 4.340 0.434 0.000 0.208 60 Q C 1.492 177.651 176.000 0.265 0.000 0.981 60 Q CA 3.125 59.108 55.803 0.300 0.000 0.876 60 Q CB -0.203 28.672 28.738 0.227 0.000 0.921 60 Q HN 0.256 8.395 8.270 0.134 0.211 0.446 61 K N -1.426 119.052 120.400 0.130 0.000 2.057 61 K HA -0.301 4.023 4.320 0.008 0.000 0.207 61 K C 2.561 179.165 176.600 0.006 0.000 1.049 61 K CA 3.420 59.733 56.287 0.043 0.000 0.931 61 K CB -0.459 32.068 32.500 0.044 0.000 0.714 61 K HN -0.138 8.119 8.250 0.120 0.065 0.440 62 R N -2.180 118.363 120.500 0.073 0.000 2.096 62 R HA -0.321 4.036 4.340 0.029 0.000 0.235 62 R C 2.263 178.589 176.300 0.043 0.000 1.127 62 R CA 3.134 59.272 56.100 0.063 0.000 0.968 62 R CB 0.133 30.498 30.300 0.108 0.000 0.861 62 R HN -0.548 7.673 8.270 0.114 0.116 0.440 63 Y N -1.784 118.525 120.300 0.015 0.000 2.365 63 Y HA -0.112 4.445 4.550 0.012 0.000 0.293 63 Y C 1.153 177.061 175.900 0.014 0.000 1.119 63 Y CA 1.413 59.521 58.100 0.014 0.000 1.203 63 Y CB 0.237 38.707 38.460 0.017 0.000 1.026 63 Y HN -0.769 7.659 8.280 0.281 0.021 0.549 64 E N 0.580 120.139 120.200 -1.068 0.000 2.118 64 E HA -0.490 3.316 4.350 -0.906 0.000 0.195 64 E C 1.561 177.932 176.600 -0.381 0.000 0.992 64 E CA 3.871 59.842 56.400 -0.715 0.000 0.804 64 E CB -0.166 29.350 29.700 -0.306 0.000 0.741 64 E HN 0.084 8.009 8.360 -0.539 0.111 0.458 65 R N -2.720 117.614 120.500 -0.276 0.000 2.115 65 R HA -0.251 4.019 4.340 -0.117 0.000 0.226 65 R C 2.154 178.382 176.300 -0.120 0.000 1.100 65 R CA 3.210 59.221 56.100 -0.148 0.000 0.980 65 R CB -0.337 29.905 30.300 -0.098 0.000 0.875 65 R HN -0.461 7.603 8.270 -0.286 0.035 0.445 66 E N -0.519 119.596 120.200 -0.142 0.000 2.058 66 E HA -0.255 4.075 4.350 -0.033 0.000 0.194 66 E C 2.101 178.660 176.600 -0.068 0.000 0.997 66 E CA 2.478 58.838 56.400 -0.066 0.000 0.801 66 E CB -0.491 29.198 29.700 -0.017 0.000 0.746 66 E HN -0.498 7.559 8.360 -0.222 0.169 0.450 67 L N -1.644 119.503 121.223 -0.127 0.000 1.938 67 L HA -0.241 4.118 4.340 -0.040 -0.043 0.212 67 L C 2.212 179.040 176.870 -0.069 0.000 1.085 67 L CA 2.346 57.135 54.840 -0.085 0.000 0.760 67 L CB -1.362 40.641 42.059 -0.092 0.000 0.888 67 L HN -0.745 7.284 8.230 -0.234 0.061 0.433 68 S N -1.005 114.640 115.700 -0.092 0.000 2.425 68 S HA -0.577 3.863 4.470 -0.050 0.000 0.256 68 S C 2.349 176.922 174.600 -0.044 0.000 1.101 68 S CA 3.638 61.800 58.200 -0.064 0.000 1.188 68 S CB -0.226 62.929 63.200 -0.075 0.000 1.085 68 S HN 0.101 8.329 8.310 -0.137 0.000 0.439 69 E N 0.863 121.034 120.200 -0.047 0.000 2.276 69 E HA -0.493 3.911 4.350 -0.027 -0.071 0.226 69 E C 1.852 178.439 176.600 -0.021 0.000 1.090 69 E CA 3.104 59.486 56.400 -0.030 0.000 0.930 69 E CB -0.336 29.347 29.700 -0.027 0.000 0.791 69 E HN -0.239 7.978 8.360 -0.064 0.105 0.467 70 M N -2.910 116.678 119.600 -0.020 0.000 2.086 70 M HA -0.272 4.202 4.480 -0.009 0.000 0.261 70 M C 2.092 178.386 176.300 -0.011 0.000 1.067 70 M CA 2.896 58.188 55.300 -0.012 0.000 1.116 70 M CB 0.421 33.015 32.600 -0.010 0.000 1.348 70 M HN 0.029 8.153 8.290 -0.027 0.150 0.407 71 R N -3.756 116.735 120.500 -0.015 0.000 2.466 71 R HA 0.094 4.429 4.340 -0.009 0.000 0.279 71 R C -1.306 174.986 176.300 -0.014 0.000 0.976 71 R CA -0.298 55.795 56.100 -0.012 0.000 1.081 71 R CB 0.794 31.086 30.300 -0.013 0.000 1.215 71 R HN 0.259 8.377 8.270 -0.020 0.140 0.546 72 A N -2.529 120.281 122.820 -0.016 0.000 3.129 72 A HA 0.484 4.876 4.320 -0.013 -0.079 0.282 72 A C -2.520 175.056 177.584 -0.013 0.000 0.948 72 A CA -2.237 49.790 52.037 -0.016 0.000 1.027 72 A CB -0.786 18.199 19.000 -0.025 0.000 1.123 72 A HN -0.665 7.275 8.150 -0.017 0.200 0.485 73 P HA 0.033 4.449 4.420 -0.007 0.000 0.215 73 P C -1.696 175.600 177.300 -0.007 0.000 1.157 73 P CA 2.746 65.842 63.100 -0.007 0.000 0.863 73 P CB -1.075 30.622 31.700 -0.005 0.000 0.787 74 P HA 0.009 4.435 4.420 -0.006 -0.009 0.211 74 P C 0.197 177.492 177.300 -0.009 0.000 1.150 74 P CA 0.866 63.962 63.100 -0.007 0.000 0.896 74 P CB 0.208 31.905 31.700 -0.005 0.000 0.764 75 A N -0.349 122.465 122.820 -0.010 0.000 2.340 75 A HA -0.343 4.076 4.320 -0.012 -0.106 0.219 75 A C -1.143 176.429 177.584 -0.019 0.000 1.207 75 A CA 1.539 53.568 52.037 -0.014 0.000 0.684 75 A CB -1.142 17.850 19.000 -0.015 0.000 0.803 75 A HN -0.031 8.168 8.150 -0.008 -0.054 0.506 76 A N -5.731 117.080 122.820 -0.015 0.000 2.726 76 A HA 0.168 4.366 4.320 -0.010 0.116 0.248 76 A C -1.748 175.832 177.584 -0.007 0.000 1.249 76 A CA -1.490 50.541 52.037 -0.010 0.000 0.846 76 A CB 2.321 21.315 19.000 -0.010 0.000 1.391 76 A HN -0.819 7.320 8.150 -0.014 0.003 0.497 77 T N -1.878 112.673 114.554 -0.005 0.000 2.840 77 T HA -0.184 4.163 4.350 -0.005 0.001 0.276 77 T C -0.540 174.158 174.700 -0.004 0.000 0.912 77 T CA 1.147 63.244 62.100 -0.004 0.000 1.116 77 T CB -1.059 67.807 68.868 -0.003 0.000 0.895 77 T HN -0.067 8.170 8.240 -0.005 0.000 0.570 78 N N 5.502 124.199 118.700 -0.004 0.000 3.838 78 N HA -0.101 4.637 4.740 -0.003 0.000 0.111 78 N C -2.130 173.377 175.510 -0.004 0.000 0.901 78 N CA 0.725 53.773 53.050 -0.004 0.000 2.890 78 N CB 0.785 39.271 38.487 -0.003 0.000 1.389 78 N HN 0.080 8.517 8.380 -0.005 -0.060 0.789 79 S N 1.401 117.099 115.700 -0.005 0.000 3.609 79 S HA 0.202 4.669 4.470 -0.006 0.000 0.182 79 S C -1.978 172.618 174.600 -0.005 0.000 0.942 79 S CA -0.352 57.844 58.200 -0.006 0.000 1.310 79 S CB 1.473 64.667 63.200 -0.010 0.000 1.020 79 S HN -0.160 8.201 8.310 -0.005 -0.053 0.841 80 S N -1.723 113.972 115.700 -0.007 0.000 2.194 80 S HA 0.158 4.673 4.470 -0.008 -0.050 0.249 80 S C -1.405 173.191 174.600 -0.007 0.000 0.777 80 S CA 0.295 58.489 58.200 -0.009 0.000 0.947 80 S CB 1.241 64.434 63.200 -0.010 0.000 1.282 80 S HN -0.043 8.262 8.310 -0.008 0.000 0.383 81 K N 1.817 122.213 120.400 -0.006 0.000 2.183 81 K HA -0.013 4.285 4.320 -0.004 0.019 0.145 81 K C -1.075 175.522 176.600 -0.005 0.000 2.020 81 K CA 0.750 57.034 56.287 -0.005 0.000 1.116 81 K CB 2.944 35.441 32.500 -0.004 0.000 2.056 81 K HN 0.909 8.933 8.250 -0.007 0.221 0.480 82 K N -1.361 119.035 120.400 -0.007 0.000 8.205 82 K HA -0.316 4.002 4.320 -0.004 0.000 0.216 82 K C -1.051 175.547 176.600 -0.004 0.000 1.558 82 K CA 1.919 58.203 56.287 -0.005 0.000 0.993 82 K CB -0.864 31.633 32.500 -0.005 0.000 0.397 82 K HN 0.007 8.252 8.250 -0.008 0.000 0.493 83 L N -2.458 118.763 121.223 -0.003 0.000 3.854 83 L HA -0.340 4.044 4.340 -0.003 -0.046 0.460 83 L C 0.138 177.007 176.870 -0.003 0.000 1.228 83 L CA 0.644 55.483 54.840 -0.003 0.000 0.760 83 L CB -3.203 38.854 42.059 -0.002 0.000 1.597 83 L HN 0.270 8.432 8.230 -0.003 0.066 0.852 84 E N 0.000 120.199 120.200 -0.002 0.000 2.725 84 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 84 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 84 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 84 E HN 0.000 8.359 8.360 -0.002 0.000 0.440