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 2k85_1_A DATA FIRST_RESID 5 DATA SEQUENCE SQQIATAKDK YEWLVSRIVK NHNENWLSVS RKMQASPEYQ DYVYLEGTQK DATA SEQUENCE AKKLFLQHIH RLKHE 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 5 S HA 0.000 4.482 4.470 0.020 0.000 0.327 5 S C 0.000 174.614 174.600 0.024 0.000 1.055 5 S CA 0.000 58.211 58.200 0.018 0.000 1.107 5 S CB 0.000 63.208 63.200 0.014 0.000 0.593 6 Q N 2.909 122.726 119.800 0.028 0.000 2.673 6 Q HA 0.168 4.529 4.340 0.035 0.000 0.224 6 Q C -1.275 174.753 176.000 0.047 0.000 1.226 6 Q CA -0.347 55.478 55.803 0.035 0.000 1.019 6 Q CB -0.567 28.190 28.738 0.032 0.000 1.312 6 Q HN 0.344 8.629 8.270 0.026 0.000 0.566 7 Q N 0.978 120.809 119.800 0.051 0.000 2.527 7 Q HA 0.128 4.514 4.340 0.078 0.000 0.252 7 Q C 1.626 177.676 176.000 0.084 0.000 0.827 7 Q CA 0.830 56.674 55.803 0.069 0.000 0.979 7 Q CB 1.396 30.171 28.738 0.062 0.000 1.248 7 Q HN -0.369 7.882 8.270 0.043 0.044 0.578 8 I N -0.392 120.216 120.570 0.063 0.000 2.423 8 I HA -0.479 3.735 4.170 0.074 0.000 0.254 8 I C 0.187 176.363 176.117 0.099 0.000 1.151 8 I CA 2.927 64.269 61.300 0.070 0.000 1.421 8 I CB -0.106 37.918 38.000 0.040 0.000 1.079 8 I HN 0.262 8.500 8.210 0.046 0.000 0.431 9 A N -4.112 118.758 122.820 0.083 0.000 1.896 9 A HA -0.090 4.280 4.320 0.083 0.000 0.213 9 A C 0.973 178.614 177.584 0.095 0.000 1.306 9 A CA 1.807 53.892 52.037 0.080 0.000 0.626 9 A CB 0.018 19.051 19.000 0.056 0.000 0.994 9 A HN -0.020 8.128 8.150 0.070 0.043 0.475 10 T N -0.410 114.197 114.554 0.088 0.000 2.746 10 T HA -0.278 4.120 4.350 0.081 0.000 0.267 10 T C 1.946 176.725 174.700 0.131 0.000 1.039 10 T CA 4.077 66.232 62.100 0.092 0.000 1.142 10 T CB -0.765 68.147 68.868 0.072 0.000 0.866 10 T HN -0.154 8.132 8.240 0.076 0.000 0.444 11 A N 1.704 124.619 122.820 0.157 0.000 1.930 11 A HA -0.350 4.092 4.320 0.204 0.000 0.217 11 A C 1.633 179.384 177.584 0.277 0.000 1.175 11 A CA 3.242 55.410 52.037 0.218 0.000 0.627 11 A CB -0.775 18.356 19.000 0.219 0.000 0.815 11 A HN -0.116 8.117 8.150 0.138 0.000 0.443 12 K N -1.209 119.347 120.400 0.260 0.000 2.031 12 K HA -0.359 3.921 4.320 -0.067 0.000 0.205 12 K C 1.503 178.155 176.600 0.087 0.000 1.049 12 K CA 3.472 59.845 56.287 0.143 0.000 0.939 12 K CB -0.087 32.543 32.500 0.216 0.000 0.717 12 K HN -0.537 7.847 8.250 0.234 0.007 0.438 13 D N -0.104 120.362 120.400 0.110 0.000 2.116 13 D HA -0.332 4.353 4.640 0.075 0.000 0.193 13 D C 2.273 178.655 176.300 0.137 0.000 0.998 13 D CA 3.626 57.684 54.000 0.096 0.000 0.836 13 D CB 0.114 40.962 40.800 0.081 0.000 0.951 13 D HN 0.366 8.686 8.370 0.121 0.122 0.449 14 K N -1.009 119.498 120.400 0.179 0.000 2.032 14 K HA -0.360 4.143 4.320 0.306 0.000 0.209 14 K C 2.041 178.824 176.600 0.304 0.000 1.048 14 K CA 3.276 59.732 56.287 0.281 0.000 0.927 14 K CB 0.065 32.723 32.500 0.265 0.000 0.712 14 K HN 0.136 8.364 8.250 0.162 0.119 0.441 15 Y N 0.071 120.414 120.300 0.072 0.000 2.207 15 Y HA -0.441 4.121 4.550 0.021 0.000 0.287 15 Y C 1.797 177.638 175.900 -0.098 0.000 1.156 15 Y CA 3.262 61.333 58.100 -0.048 0.000 1.182 15 Y CB 0.014 38.303 38.460 -0.284 0.000 0.979 15 Y HN -0.436 7.950 8.280 0.273 0.059 0.521 16 E N -1.484 118.654 120.200 -0.103 0.000 2.204 16 E HA -0.412 3.755 4.350 -0.306 0.000 0.195 16 E C 1.961 178.433 176.600 -0.213 0.000 0.990 16 E CA 3.047 59.334 56.400 -0.189 0.000 0.821 16 E CB -0.290 29.384 29.700 -0.044 0.000 0.750 16 E HN 0.603 8.787 8.360 0.046 0.203 0.477 17 W N 1.031 122.207 121.300 -0.206 0.000 2.409 17 W HA -0.104 4.447 4.660 -0.183 0.000 0.299 17 W C 2.212 178.613 176.519 -0.196 0.000 1.203 17 W CA 2.657 59.901 57.345 -0.169 0.000 1.298 17 W CB -0.057 29.356 29.460 -0.078 0.000 1.127 17 W HN -0.493 7.672 8.180 0.181 0.124 0.528 18 L N 0.191 121.028 121.223 -0.643 0.000 2.013 18 L HA -0.478 2.995 4.340 -1.445 0.000 0.212 18 L C 2.320 178.786 176.870 -0.672 0.000 1.073 18 L CA 3.513 57.817 54.840 -0.893 0.000 0.753 18 L CB -1.280 40.453 42.059 -0.543 0.000 0.890 18 L HN 0.100 7.977 8.230 -0.262 0.196 0.432 19 V N -1.370 118.177 119.914 -0.611 0.000 2.287 19 V HA -0.466 3.546 4.120 -0.180 0.000 0.248 19 V C 2.310 178.234 176.094 -0.283 0.000 1.053 19 V CA 4.504 66.592 62.300 -0.354 0.000 1.027 19 V CB -0.388 31.246 31.823 -0.315 0.000 0.646 19 V HN 0.379 8.108 8.190 -0.768 0.000 0.447 20 S N -0.934 114.500 115.700 -0.444 0.000 2.474 20 S HA -0.149 4.585 4.470 0.174 -0.159 0.235 20 S C 2.091 176.657 174.600 -0.056 0.000 0.997 20 S CA 2.729 60.847 58.200 -0.136 0.000 0.949 20 S CB -0.082 63.081 63.200 -0.063 0.000 0.766 20 S HN -0.393 7.511 8.310 -0.546 0.079 0.517 21 R N 0.530 120.840 120.500 -0.317 0.000 2.161 21 R HA -0.026 4.292 4.340 -0.037 0.000 0.213 21 R C 1.058 177.249 176.300 -0.182 0.000 1.055 21 R CA 2.402 58.326 56.100 -0.293 0.000 0.996 21 R CB -0.015 29.756 30.300 -0.882 0.000 0.901 21 R HN 0.264 7.954 8.270 -0.546 0.253 0.456 22 I N -2.628 117.830 120.570 -0.187 0.000 2.962 22 I HA -0.012 4.102 4.170 -0.094 0.000 0.246 22 I C 0.266 176.386 176.117 0.004 0.000 1.091 22 I CA 0.532 61.773 61.300 -0.100 0.000 1.469 22 I CB 1.048 38.967 38.000 -0.134 0.000 1.324 22 I HN -0.450 7.482 8.210 -0.249 0.128 0.461 23 V N 1.515 121.476 119.914 0.079 0.000 2.390 23 V HA -0.244 3.981 4.120 0.174 0.000 0.260 23 V C -0.492 175.710 176.094 0.180 0.000 1.043 23 V CA 0.590 63.007 62.300 0.194 0.000 1.047 23 V CB -1.629 30.426 31.823 0.387 0.000 1.066 23 V HN 0.150 8.369 8.190 0.049 0.000 0.481 24 K N 6.769 127.235 120.400 0.110 0.000 2.157 24 K HA 0.064 4.460 4.320 0.126 0.000 0.207 24 K C 0.244 176.867 176.600 0.039 0.000 1.030 24 K CA 1.489 57.826 56.287 0.084 0.000 0.965 24 K CB 0.516 33.044 32.500 0.048 0.000 0.877 24 K HN -0.246 8.054 8.250 0.083 0.000 0.460 25 N N -3.777 114.916 118.700 -0.012 0.000 2.370 25 N HA -0.158 4.526 4.740 -0.094 0.000 0.198 25 N C -0.250 175.102 175.510 -0.264 0.000 1.156 25 N CA -0.339 52.640 53.050 -0.118 0.000 0.839 25 N CB -0.779 37.622 38.487 -0.143 0.000 0.989 25 N HN -0.091 8.288 8.380 -0.001 0.000 0.468 26 H N -7.220 111.851 119.070 0.001 0.000 4.210 26 H HA -0.379 4.174 4.556 -0.005 0.000 0.165 26 H C -1.272 174.080 175.328 0.040 0.000 0.866 26 H CA 2.010 58.047 56.048 -0.018 0.000 1.239 26 H CB -2.300 27.400 29.762 -0.103 0.000 0.978 26 H HN -0.115 8.101 8.280 0.065 0.103 0.391 27 N N -1.277 117.350 118.700 -0.121 0.000 2.571 27 N HA -0.114 4.655 4.740 0.048 0.000 0.189 27 N C 0.488 176.062 175.510 0.108 0.000 1.154 27 N CA 1.116 54.146 53.050 -0.034 0.000 0.907 27 N CB 0.305 38.713 38.487 -0.132 0.000 0.977 27 N HN -0.119 8.304 8.380 -0.218 -0.173 0.449 28 E N -0.286 120.020 120.200 0.177 0.000 2.435 28 E HA -0.070 4.352 4.350 0.120 0.000 0.254 28 E C -1.028 175.760 176.600 0.314 0.000 1.289 28 E CA -0.134 56.395 56.400 0.214 0.000 0.983 28 E CB 0.777 30.633 29.700 0.259 0.000 1.010 28 E HN -0.081 8.291 8.360 0.177 0.094 0.509 29 N N 0.493 119.313 118.700 0.201 0.000 2.352 29 N HA 0.125 5.086 4.740 0.367 0.000 0.291 29 N C 0.684 176.154 175.510 -0.066 0.000 1.040 29 N CA -1.403 51.756 53.050 0.182 0.000 0.864 29 N CB 1.535 40.082 38.487 0.100 0.000 1.440 29 N HN -0.049 8.387 8.380 0.095 0.000 0.483 30 W N 7.195 128.233 121.300 -0.437 0.000 2.277 30 W HA -0.365 3.119 4.660 -1.960 0.000 0.327 30 W C 0.386 176.644 176.519 -0.435 0.000 1.284 30 W CA 3.284 60.059 57.345 -0.951 0.000 1.277 30 W CB 0.066 29.198 29.460 -0.546 0.000 1.141 30 W HN 0.812 9.153 8.180 0.268 0.000 0.482 31 L N -3.274 117.614 121.223 -0.559 0.000 1.989 31 L HA -0.298 3.453 4.340 -0.981 0.000 0.211 31 L C 2.635 179.181 176.870 -0.540 0.000 1.071 31 L CA 2.854 57.320 54.840 -0.624 0.000 0.749 31 L CB -1.521 40.402 42.059 -0.227 0.000 0.890 31 L HN -0.711 7.585 8.230 -0.145 -0.153 0.431 32 S N -0.983 114.512 115.700 -0.342 0.000 2.383 32 S HA -0.331 3.993 4.470 -0.243 0.000 0.229 32 S C 2.099 176.495 174.600 -0.340 0.000 1.030 32 S CA 3.417 61.455 58.200 -0.271 0.000 1.002 32 S CB -0.259 62.847 63.200 -0.156 0.000 0.829 32 S HN 0.033 8.195 8.310 -0.247 0.000 0.467 33 V N -1.694 117.967 119.914 -0.422 0.000 2.719 33 V HA -0.177 3.772 4.120 -0.284 0.000 0.252 33 V C 1.360 177.103 176.094 -0.585 0.000 1.065 33 V CA 2.594 64.654 62.300 -0.399 0.000 1.086 33 V CB -1.480 30.173 31.823 -0.284 0.000 0.700 33 V HN -0.310 7.501 8.190 -0.457 0.104 0.467 34 S N 1.967 117.103 115.700 -0.940 0.000 2.436 34 S HA -0.171 3.625 4.470 -1.124 0.000 0.228 34 S C 2.399 176.513 174.600 -0.810 0.000 1.014 34 S CA 3.533 61.057 58.200 -1.127 0.000 0.950 34 S CB -0.235 62.042 63.200 -1.538 0.000 0.784 34 S HN 0.514 7.984 8.310 -1.077 0.194 0.504 35 R N 2.526 122.692 120.500 -0.557 0.000 2.097 35 R HA -0.313 3.836 4.340 -0.319 0.000 0.236 35 R C 2.289 178.388 176.300 -0.335 0.000 1.135 35 R CA 2.521 58.401 56.100 -0.367 0.000 0.934 35 R CB -0.740 29.395 30.300 -0.276 0.000 0.846 35 R HN 0.129 7.981 8.270 -0.567 0.079 0.431 36 K N -1.157 119.049 120.400 -0.323 0.000 1.977 36 K HA -0.273 3.925 4.320 -0.203 0.000 0.218 36 K C 2.796 179.209 176.600 -0.311 0.000 1.051 36 K CA 2.273 58.400 56.287 -0.266 0.000 0.953 36 K CB -0.361 31.997 32.500 -0.237 0.000 0.727 36 K HN -0.539 7.515 8.250 -0.327 0.000 0.445 37 M N -2.033 117.314 119.600 -0.420 0.000 2.192 37 M HA -0.400 3.916 4.480 -0.272 0.000 0.259 37 M C 2.139 178.147 176.300 -0.487 0.000 1.071 37 M CA 3.840 58.879 55.300 -0.435 0.000 1.082 37 M CB -0.086 32.221 32.600 -0.488 0.000 1.373 37 M HN 0.424 8.334 8.290 -0.442 0.116 0.408 38 Q N -2.965 116.411 119.800 -0.707 0.000 2.364 38 Q HA -0.230 4.014 4.340 -0.159 0.000 0.209 38 Q C 0.737 176.698 176.000 -0.066 0.000 0.977 38 Q CA 2.095 57.681 55.803 -0.362 0.000 0.885 38 Q CB -0.339 28.233 28.738 -0.277 0.000 0.941 38 Q HN -0.067 7.622 8.270 -0.748 0.132 0.464 39 A N -1.211 121.541 122.820 -0.113 0.000 2.265 39 A HA -0.015 4.291 4.320 -0.023 0.000 0.213 39 A C -0.894 176.686 177.584 -0.007 0.000 1.255 39 A CA 0.299 52.307 52.037 -0.048 0.000 0.862 39 A CB 0.038 18.996 19.000 -0.070 0.000 0.852 39 A HN -0.472 7.518 8.150 -0.195 0.043 0.484 40 S N -1.386 114.334 115.700 0.034 0.000 2.614 40 S HA 0.459 4.967 4.470 0.063 0.000 0.288 40 S C -1.493 173.202 174.600 0.159 0.000 1.137 40 S CA -3.103 55.144 58.200 0.078 0.000 0.992 40 S CB 1.478 64.704 63.200 0.042 0.000 1.026 40 S HN -0.673 7.528 8.310 0.043 0.135 0.486 41 P HA -0.220 4.268 4.420 0.113 0.000 0.219 41 P C 1.148 178.551 177.300 0.172 0.000 1.146 41 P CA 2.041 65.216 63.100 0.126 0.000 0.808 41 P CB 0.334 32.086 31.700 0.087 0.000 0.779 42 E N -1.333 118.993 120.200 0.209 0.000 2.021 42 E HA -0.327 4.173 4.350 0.251 0.000 0.200 42 E C 1.737 178.560 176.600 0.371 0.000 1.015 42 E CA 3.628 60.191 56.400 0.271 0.000 0.824 42 E CB -1.255 28.600 29.700 0.258 0.000 0.762 42 E HN 0.550 8.987 8.360 0.184 0.033 0.454 43 Y N 0.090 120.563 120.300 0.287 0.000 2.165 43 Y HA -0.436 4.549 4.550 0.724 0.000 0.286 43 Y C 1.506 177.562 175.900 0.260 0.000 1.155 43 Y CA 3.468 61.813 58.100 0.409 0.000 1.164 43 Y CB -0.161 38.492 38.460 0.322 0.000 0.978 43 Y HN -0.814 7.725 8.280 0.432 0.000 0.513 44 Q N -2.375 117.565 119.800 0.232 0.000 1.975 44 Q HA -0.509 3.817 4.340 -0.023 0.000 0.205 44 Q C 2.466 178.487 176.000 0.035 0.000 0.990 44 Q CA 3.221 59.069 55.803 0.075 0.000 0.845 44 Q CB -0.819 27.998 28.738 0.130 0.000 0.913 44 Q HN -0.442 8.056 8.270 0.390 0.007 0.420 45 D N -0.200 120.255 120.400 0.091 0.000 2.126 45 D HA -0.335 4.346 4.640 0.068 0.000 0.190 45 D C 1.999 178.396 176.300 0.162 0.000 1.001 45 D CA 3.354 57.427 54.000 0.120 0.000 0.841 45 D CB -0.121 40.753 40.800 0.124 0.000 0.949 45 D HN 0.120 8.444 8.370 0.116 0.116 0.446 46 Y N -0.133 120.155 120.300 -0.020 0.000 2.181 46 Y HA -0.339 4.173 4.550 -0.064 0.000 0.288 46 Y C 1.909 177.668 175.900 -0.234 0.000 1.146 46 Y CA 3.754 61.766 58.100 -0.145 0.000 1.164 46 Y CB 0.295 38.566 38.460 -0.315 0.000 0.982 46 Y HN -0.582 7.833 8.280 0.224 0.000 0.515 47 V N -1.070 118.685 119.914 -0.265 0.000 2.809 47 V HA -0.493 3.528 4.120 -0.402 -0.143 0.256 47 V C 1.404 177.378 176.094 -0.201 0.000 1.080 47 V CA 3.300 65.402 62.300 -0.330 0.000 1.102 47 V CB -0.260 31.290 31.823 -0.455 0.000 0.705 47 V HN -0.145 7.848 8.190 -0.203 0.075 0.475 48 Y N 0.408 120.574 120.300 -0.223 0.000 2.184 48 Y HA -0.332 4.144 4.550 -0.123 0.000 0.290 48 Y C 1.123 176.921 175.900 -0.171 0.000 1.129 48 Y CA 3.325 61.336 58.100 -0.149 0.000 1.144 48 Y CB 0.355 38.761 38.460 -0.091 0.000 0.995 48 Y HN -0.125 8.047 8.280 0.050 0.138 0.513 49 L N -1.332 119.676 121.223 -0.357 0.000 1.973 49 L HA -0.343 3.626 4.340 -0.619 0.000 0.208 49 L C 2.149 178.756 176.870 -0.439 0.000 1.073 49 L CA 2.435 57.007 54.840 -0.445 0.000 0.746 49 L CB 0.052 41.968 42.059 -0.238 0.000 0.891 49 L HN -0.025 8.181 8.230 -0.039 0.000 0.433 50 E N -2.658 117.212 120.200 -0.551 0.000 2.021 50 E HA 0.063 4.181 4.350 -0.386 0.000 0.191 50 E C 0.375 176.743 176.600 -0.386 0.000 0.971 50 E CA 0.360 56.440 56.400 -0.534 0.000 0.825 50 E CB 1.131 30.301 29.700 -0.882 0.000 0.788 50 E HN -0.068 7.881 8.360 -0.685 0.000 0.460 51 G N -2.938 105.622 108.800 -0.401 0.000 2.358 51 G HA2 0.025 3.964 3.960 -0.188 0.000 0.301 51 G HA3 0.025 3.881 3.960 -0.174 0.000 0.301 51 G C -0.430 174.381 174.900 -0.148 0.000 1.539 51 G CA 0.051 45.019 45.100 -0.220 0.000 0.893 51 G HN -0.785 7.155 8.290 -0.584 0.000 0.636 52 T N 1.457 115.987 114.554 -0.041 0.000 2.857 52 T HA -0.324 4.101 4.350 0.124 0.000 0.266 52 T C 1.558 176.295 174.700 0.062 0.000 1.048 52 T CA 3.746 65.909 62.100 0.105 0.000 1.139 52 T CB 0.061 69.057 68.868 0.213 0.000 0.874 52 T HN 0.382 8.601 8.240 -0.034 0.000 0.455 53 Q N 1.068 120.864 119.800 -0.007 0.000 2.187 53 Q HA -0.146 4.131 4.340 -0.104 0.000 0.199 53 Q C 2.098 178.025 176.000 -0.122 0.000 0.957 53 Q CA 3.641 59.402 55.803 -0.070 0.000 0.857 53 Q CB -0.666 28.055 28.738 -0.028 0.000 0.929 53 Q HN 0.210 8.477 8.270 -0.004 0.000 0.453 54 K N 0.037 120.387 120.400 -0.083 0.000 2.155 54 K HA -0.215 4.080 4.320 -0.041 0.000 0.203 54 K C 1.773 178.382 176.600 0.015 0.000 1.052 54 K CA 2.237 58.498 56.287 -0.043 0.000 0.948 54 K CB -0.294 32.174 32.500 -0.055 0.000 0.728 54 K HN 0.127 8.329 8.250 -0.079 0.000 0.448 55 A N -0.642 122.176 122.820 -0.004 0.000 1.929 55 A HA -0.195 4.195 4.320 0.116 0.000 0.216 55 A C 1.645 179.015 177.584 -0.356 0.000 1.176 55 A CA 3.041 55.074 52.037 -0.006 0.000 0.628 55 A CB -0.789 18.219 19.000 0.012 0.000 0.816 55 A HN -0.098 7.942 8.150 -0.043 0.084 0.444 56 K N -0.727 119.149 120.400 -0.874 0.000 1.991 56 K HA -0.425 2.519 4.320 -2.294 0.000 0.212 56 K C 2.121 178.504 176.600 -0.361 0.000 1.049 56 K CA 3.756 59.284 56.287 -1.265 0.000 0.932 56 K CB -0.097 31.760 32.500 -1.072 0.000 0.717 56 K HN 0.332 8.033 8.250 -0.617 0.179 0.441 57 K N -0.850 119.429 120.400 -0.202 0.000 2.089 57 K HA -0.322 3.967 4.320 -0.051 0.000 0.210 57 K C 2.493 179.090 176.600 -0.004 0.000 1.048 57 K CA 2.682 58.930 56.287 -0.065 0.000 0.926 57 K CB -0.712 31.760 32.500 -0.045 0.000 0.714 57 K HN 0.235 8.222 8.250 -0.228 0.126 0.448 58 L N -0.608 120.638 121.223 0.039 0.000 2.056 58 L HA -0.268 4.121 4.340 0.080 0.000 0.207 58 L C 0.968 177.935 176.870 0.162 0.000 1.078 58 L CA 2.422 57.333 54.840 0.117 0.000 0.749 58 L CB -0.846 41.325 42.059 0.186 0.000 0.901 58 L HN 0.111 8.135 8.230 0.010 0.212 0.433 59 F N 0.756 120.728 119.950 0.036 0.000 2.065 59 F HA -0.486 4.126 4.527 0.141 0.000 0.298 59 F C 1.508 177.370 175.800 0.102 0.000 1.112 59 F CA 3.695 61.752 58.000 0.096 0.000 1.212 59 F CB -0.221 38.855 39.000 0.126 0.000 0.975 59 F HN 0.433 8.684 8.300 0.224 0.184 0.476 60 L N -1.732 119.426 121.223 -0.109 0.000 1.990 60 L HA -0.559 3.566 4.340 -0.357 0.000 0.213 60 L C 2.459 179.254 176.870 -0.126 0.000 1.072 60 L CA 3.661 58.391 54.840 -0.184 0.000 0.755 60 L CB -1.605 40.435 42.059 -0.032 0.000 0.889 60 L HN 0.794 8.966 8.230 0.098 0.118 0.432 61 Q N -2.512 117.261 119.800 -0.045 0.000 1.956 61 Q HA -0.483 3.821 4.340 -0.060 0.000 0.208 61 Q C 2.583 178.588 176.000 0.008 0.000 0.998 61 Q CA 3.115 58.902 55.803 -0.028 0.000 0.855 61 Q CB -0.720 28.013 28.738 -0.009 0.000 0.928 61 Q HN 0.018 8.275 8.270 -0.022 0.000 0.418 62 H N 0.720 119.749 119.070 -0.068 0.000 2.353 62 H HA -0.385 4.164 4.556 -0.010 0.000 0.298 62 H C 2.336 177.624 175.328 -0.067 0.000 1.103 62 H CA 3.740 59.760 56.048 -0.047 0.000 1.293 62 H CB 0.467 30.206 29.762 -0.039 0.000 1.372 62 H HN -0.504 7.851 8.280 0.126 0.000 0.501 63 I N -1.432 119.018 120.570 -0.200 0.000 2.118 63 I HA -0.554 3.476 4.170 -0.235 0.000 0.241 63 I C 1.681 177.687 176.117 -0.185 0.000 1.070 63 I CA 3.798 64.925 61.300 -0.288 0.000 1.327 63 I CB -1.576 36.125 38.000 -0.498 0.000 1.034 63 I HN 0.668 8.573 8.210 -0.226 0.170 0.405 64 H N 0.874 119.830 119.070 -0.190 0.000 2.352 64 H HA -0.342 4.188 4.556 -0.044 0.000 0.299 64 H C 2.502 177.848 175.328 0.030 0.000 1.097 64 H CA 4.338 60.359 56.048 -0.044 0.000 1.311 64 H CB 0.057 29.808 29.762 -0.017 0.000 1.377 64 H HN 0.036 8.217 8.280 0.011 0.105 0.504 65 R N -1.625 119.032 120.500 0.263 0.000 2.081 65 R HA -0.380 4.127 4.340 0.279 0.000 0.235 65 R C 2.752 179.051 176.300 -0.002 0.000 1.131 65 R CA 3.322 59.504 56.100 0.137 0.000 0.960 65 R CB 0.030 30.329 30.300 -0.001 0.000 0.856 65 R HN -0.035 8.242 8.270 0.134 0.074 0.436 66 L N -1.759 119.374 121.223 -0.151 0.000 2.012 66 L HA -0.395 3.883 4.340 -0.104 0.000 0.210 66 L C 2.204 179.103 176.870 0.048 0.000 1.073 66 L CA 2.692 57.478 54.840 -0.090 0.000 0.748 66 L CB -0.416 41.587 42.059 -0.093 0.000 0.891 66 L HN 0.237 8.186 8.230 -0.274 0.117 0.431 67 K N -4.181 116.213 120.400 -0.010 0.000 2.026 67 K HA -0.223 4.096 4.320 -0.002 0.000 0.208 67 K C 0.297 176.847 176.600 -0.082 0.000 1.048 67 K CA 2.211 58.398 56.287 -0.168 0.000 0.929 67 K CB 0.915 33.055 32.500 -0.601 0.000 0.713 67 K HN 0.172 8.177 8.250 -0.087 0.193 0.439 68 H N -6.691 112.283 119.070 -0.160 0.000 3.601 68 H HA 0.163 4.684 4.556 -0.060 0.000 0.404 68 H C -1.964 173.353 175.328 -0.019 0.000 1.650 68 H CA -1.551 54.427 56.048 -0.117 0.000 1.665 68 H CB -1.102 28.554 29.762 -0.175 0.000 2.399 68 H HN 0.157 8.404 8.280 0.270 0.195 0.460 69 E N 0.000 120.266 120.200 0.110 0.000 0.000 69 E HA 0.000 4.441 4.350 0.152 0.000 0.000 69 E CA 0.000 56.453 56.400 0.088 0.000 0.000 69 E CB 0.000 29.734 29.700 0.056 0.000 0.000 69 E HN 0.000 8.417 8.360 0.095 0.000 0.000