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 2xku_1_A DATA FIRST_RESID 6 DATA SEQUENCE MIQVYSRHPA ENGKSNFLNc YVSGFHPSDI EVDLLKNGER IEKVEHSDLS DATA SEQUENCE FSKDWSFYLL YYTEFTPTEK DEYAcRVNHV TLSQPKIVKW DRDM 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 6 M HA 0.000 4.551 4.480 0.119 0.000 0.227 6 M C 0.000 176.347 176.300 0.079 0.000 1.140 6 M CA 0.000 55.352 55.300 0.086 0.000 0.988 6 M CB 0.000 32.623 32.600 0.039 0.000 1.302 7 I N -1.729 118.860 120.570 0.031 0.000 2.752 7 I HA 0.252 4.451 4.170 0.048 0.000 0.295 7 I C -1.490 174.625 176.117 -0.003 0.000 1.219 7 I CA -0.206 61.103 61.300 0.015 0.000 1.030 7 I CB 2.417 40.396 38.000 -0.034 0.000 1.259 7 I HN -0.209 8.014 8.210 0.021 0.000 0.423 8 Q N 5.021 124.820 119.800 -0.000 0.000 2.347 8 Q HA 0.359 4.618 4.340 -0.134 0.000 0.265 8 Q C -1.287 174.601 176.000 -0.188 0.000 1.024 8 Q CA -0.931 54.805 55.803 -0.112 0.000 0.731 8 Q CB 2.059 30.741 28.738 -0.094 0.000 1.245 8 Q HN 0.296 8.600 8.270 0.057 0.000 0.472 9 V N 1.215 120.979 119.914 -0.249 0.000 2.743 9 V HA 0.505 4.661 4.120 -0.150 -0.126 0.301 9 V C -0.933 174.931 176.094 -0.384 0.000 1.057 9 V CA -1.851 60.319 62.300 -0.217 0.000 1.006 9 V CB 1.326 33.106 31.823 -0.071 0.000 1.024 9 V HN 0.173 8.255 8.190 -0.181 0.000 0.473 10 Y N 3.053 123.325 120.300 -0.046 0.000 2.840 10 Y HA 0.146 4.702 4.550 0.011 0.000 0.324 10 Y C -2.041 173.603 175.900 -0.428 0.000 1.378 10 Y CA -1.235 56.805 58.100 -0.099 0.000 1.077 10 Y CB 4.520 43.054 38.460 0.123 0.000 1.361 10 Y HN 0.823 9.021 8.280 -0.136 0.000 0.459 11 S N -1.706 113.925 115.700 -0.115 0.000 2.599 11 S HA 0.533 4.900 4.470 -0.173 0.000 0.287 11 S C -0.206 174.369 174.600 -0.042 0.000 1.105 11 S CA -1.261 56.831 58.200 -0.180 0.000 0.899 11 S CB 2.198 65.183 63.200 -0.358 0.000 1.100 11 S HN 0.128 8.515 8.310 0.129 0.000 0.482 12 R N 1.896 122.343 120.500 -0.088 0.000 2.148 12 R HA -0.069 4.156 4.340 -0.192 0.000 0.223 12 R C -0.330 175.683 176.300 -0.479 0.000 1.088 12 R CA 0.834 56.760 56.100 -0.291 0.000 0.985 12 R CB 0.618 30.684 30.300 -0.390 0.000 0.880 12 R HN 0.467 8.720 8.270 -0.029 0.000 0.451 13 H N -3.042 116.069 119.070 0.068 0.000 2.941 13 H HA 0.354 4.946 4.556 0.060 0.000 0.344 13 H C -2.515 172.897 175.328 0.139 0.000 1.235 13 H CA -2.819 53.274 56.048 0.075 0.000 1.149 13 H CB 1.622 31.405 29.762 0.036 0.000 1.885 13 H HN -0.406 7.852 8.280 0.031 0.040 0.558 14 P HA 0.010 4.592 4.420 0.270 0.000 0.271 14 P C -1.112 176.363 177.300 0.293 0.000 1.218 14 P CA -0.363 62.887 63.100 0.250 0.000 0.780 14 P CB 0.556 32.356 31.700 0.167 0.000 0.901 15 A N 2.452 125.479 122.820 0.347 0.000 2.489 15 A HA -0.133 4.428 4.320 0.401 0.000 0.289 15 A C -0.448 177.256 177.584 0.200 0.000 1.216 15 A CA 0.839 53.083 52.037 0.345 0.000 0.883 15 A CB -0.262 18.931 19.000 0.322 0.000 1.110 15 A HN 0.160 8.531 8.150 0.368 0.000 0.523 16 E N 4.582 124.902 120.200 0.199 0.000 2.073 16 E HA 0.096 4.508 4.350 0.102 0.000 0.269 16 E C -1.136 175.543 176.600 0.131 0.000 0.917 16 E CA -2.176 54.302 56.400 0.130 0.000 0.757 16 E CB 1.315 31.072 29.700 0.095 0.000 1.111 16 E HN -0.101 8.414 8.360 0.259 0.000 0.410 17 N N 6.039 124.800 118.700 0.102 0.000 2.394 17 N HA -0.368 4.644 4.740 0.119 -0.201 0.282 17 N C 0.214 175.776 175.510 0.087 0.000 1.351 17 N CA 1.379 54.486 53.050 0.096 0.000 0.936 17 N CB -1.134 37.393 38.487 0.066 0.000 1.274 17 N HN 0.638 9.069 8.380 0.084 0.000 0.489 18 G N 2.173 111.038 108.800 0.108 0.000 2.260 18 G HA2 -0.271 3.726 3.960 0.062 0.000 0.179 18 G HA3 -0.271 3.740 3.960 0.085 0.000 0.179 18 G C -0.679 174.265 174.900 0.074 0.000 1.002 18 G CA -0.256 44.894 45.100 0.083 0.000 0.677 18 G HN -0.216 8.158 8.290 0.142 0.000 0.486 19 K N 1.954 122.410 120.400 0.093 0.000 2.098 19 K HA 0.385 4.706 4.320 0.002 0.000 0.261 19 K C -1.125 175.492 176.600 0.028 0.000 0.987 19 K CA -1.721 54.590 56.287 0.041 0.000 0.916 19 K CB 1.464 33.980 32.500 0.027 0.000 1.039 19 K HN 0.044 8.372 8.250 0.130 0.000 0.455 20 S N 1.140 116.779 115.700 -0.101 0.000 2.541 20 S HA 1.069 5.740 4.470 -0.194 -0.317 0.283 20 S C -0.296 173.982 174.600 -0.537 0.000 1.196 20 S CA -1.236 56.816 58.200 -0.247 0.000 1.062 20 S CB 1.890 64.985 63.200 -0.175 0.000 1.009 20 S HN 0.142 8.390 8.310 -0.103 0.000 0.502 21 N N 0.814 118.896 118.700 -1.030 0.000 3.373 21 N HA 0.118 4.282 4.740 -0.960 0.000 0.275 21 N C -2.312 172.336 175.510 -1.436 0.000 1.489 21 N CA -0.440 51.847 53.050 -1.270 0.000 0.872 21 N CB 2.506 40.340 38.487 -1.089 0.000 1.555 21 N HN -0.075 7.681 8.380 -1.041 0.000 0.500 22 F N -1.854 117.670 119.950 -0.709 0.000 2.458 22 F HA 0.584 5.170 4.527 -0.246 -0.206 0.336 22 F C -0.537 175.288 175.800 0.040 0.000 1.114 22 F CA -1.972 55.866 58.000 -0.271 0.000 0.987 22 F CB 1.773 40.688 39.000 -0.141 0.000 1.130 22 F HN 0.394 8.403 8.300 -0.484 0.000 0.458 23 L N 3.919 125.383 121.223 0.402 0.000 2.281 23 L HA 0.153 4.526 4.340 0.056 0.000 0.285 23 L C -1.896 174.985 176.870 0.018 0.000 1.074 23 L CA -0.744 54.198 54.840 0.170 0.000 0.817 23 L CB 1.458 43.598 42.059 0.136 0.000 1.168 23 L HN -0.064 8.412 8.230 0.411 0.000 0.434 24 N N 6.694 125.330 118.700 -0.106 0.000 2.444 24 N HA 0.300 4.937 4.740 -0.172 0.000 0.262 24 N C -1.871 173.492 175.510 -0.246 0.000 0.974 24 N CA -1.168 51.766 53.050 -0.193 0.000 0.933 24 N CB 1.984 40.337 38.487 -0.223 0.000 1.137 24 N HN -0.082 8.192 8.380 -0.177 0.000 0.498 25 c N 5.604 124.057 118.600 -0.245 0.000 2.293 25 c HA 0.334 4.819 4.570 -0.142 0.000 0.323 25 c C -1.122 172.845 174.090 -0.205 0.000 1.240 25 c CA -1.195 55.027 56.329 -0.179 0.000 1.497 25 c CB 0.075 42.516 42.510 -0.116 0.000 2.171 25 c HN 0.685 8.784 8.230 -0.218 0.000 0.465 26 Y N 3.728 123.997 120.300 -0.052 0.000 2.304 26 Y HA 0.526 5.200 4.550 -0.110 -0.189 0.328 26 Y C -0.137 175.739 175.900 -0.040 0.000 1.123 26 Y CA -0.996 57.073 58.100 -0.052 0.000 1.218 26 Y CB 1.458 39.929 38.460 0.018 0.000 1.207 26 Y HN -0.308 8.014 8.280 0.070 0.000 0.495 27 V N 4.049 124.039 119.914 0.128 0.000 2.419 27 V HA 0.295 4.479 4.120 0.107 0.000 0.287 27 V C -1.283 174.933 176.094 0.203 0.000 1.017 27 V CA -1.048 61.314 62.300 0.104 0.000 0.844 27 V CB 0.938 32.745 31.823 -0.027 0.000 1.011 27 V HN -0.163 8.088 8.190 0.102 0.000 0.429 28 S N 5.504 121.368 115.700 0.273 0.000 2.502 28 S HA 0.261 4.789 4.470 0.097 0.000 0.304 28 S C 0.220 174.856 174.600 0.059 0.000 1.097 28 S CA -0.687 57.603 58.200 0.149 0.000 1.045 28 S CB 1.879 65.124 63.200 0.076 0.000 1.019 28 S HN 0.118 8.609 8.310 0.303 0.000 0.481 29 G N 3.967 112.686 108.800 -0.135 0.000 2.184 29 G HA2 -0.295 3.359 3.960 -0.510 0.000 0.206 29 G HA3 -0.295 3.465 3.960 -0.333 0.000 0.206 29 G C -0.816 173.725 174.900 -0.599 0.000 0.995 29 G CA 0.103 44.959 45.100 -0.406 0.000 0.651 29 G HN 0.079 8.289 8.290 -0.134 0.000 0.511 30 F N 1.687 121.548 119.950 -0.149 0.000 2.325 30 F HA 0.202 4.686 4.527 -0.072 0.000 0.369 30 F C -0.685 175.090 175.800 -0.041 0.000 1.095 30 F CA -2.332 55.626 58.000 -0.070 0.000 1.082 30 F CB -0.054 38.953 39.000 0.013 0.000 1.289 30 F HN -0.882 7.448 8.300 0.161 0.067 0.462 31 H N 6.732 125.922 119.070 0.199 0.000 3.232 31 H HA -0.182 4.449 4.556 0.124 0.000 0.276 31 H C -1.051 174.381 175.328 0.174 0.000 0.882 31 H CA 1.071 57.225 56.048 0.177 0.000 1.415 31 H CB -0.379 29.503 29.762 0.200 0.000 1.405 31 H HN 0.647 8.809 8.280 -0.196 0.000 0.543 32 P HA -0.265 4.254 4.420 0.165 0.000 0.220 32 P C 1.079 178.465 177.300 0.143 0.000 1.144 32 P CA 2.165 65.355 63.100 0.150 0.000 0.800 32 P CB 0.068 31.819 31.700 0.084 0.000 0.772 33 S N -2.328 113.468 115.700 0.159 0.000 2.356 33 S HA -0.271 4.249 4.470 0.083 0.000 0.223 33 S C 0.295 174.941 174.600 0.077 0.000 1.032 33 S CA 2.689 60.953 58.200 0.107 0.000 1.005 33 S CB -0.243 63.019 63.200 0.103 0.000 0.867 33 S HN 0.204 8.572 8.310 0.209 0.067 0.449 34 D N -0.318 120.140 120.400 0.096 0.000 2.755 34 D HA 0.294 4.926 4.640 -0.013 0.000 0.257 34 D C -1.530 174.752 176.300 -0.029 0.000 1.291 34 D CA -0.687 53.316 54.000 0.005 0.000 0.836 34 D CB -0.333 40.438 40.800 -0.049 0.000 1.059 34 D HN -0.600 7.871 8.370 0.169 0.000 0.486 35 I N -4.348 116.256 120.570 0.056 0.000 2.957 35 I HA 0.668 4.931 4.170 -0.006 -0.096 0.310 35 I C -1.804 174.304 176.117 -0.016 0.000 1.063 35 I CA -2.319 59.007 61.300 0.043 0.000 1.033 35 I CB 3.794 41.869 38.000 0.126 0.000 1.230 35 I HN -0.950 7.249 8.210 0.084 0.061 0.447 36 E N 1.914 122.072 120.200 -0.071 0.000 2.246 36 E HA 0.445 4.741 4.350 -0.089 0.000 0.266 36 E C -2.292 174.193 176.600 -0.192 0.000 0.880 36 E CA -1.690 54.645 56.400 -0.109 0.000 0.762 36 E CB 4.064 33.709 29.700 -0.091 0.000 1.180 36 E HN 0.182 8.494 8.360 -0.081 0.000 0.416 37 V N 4.554 124.288 119.914 -0.300 0.000 2.686 37 V HA 0.959 5.148 4.120 -0.310 -0.254 0.306 37 V C -1.805 173.992 176.094 -0.494 0.000 1.065 37 V CA -2.408 59.633 62.300 -0.431 0.000 0.894 37 V CB 2.613 34.095 31.823 -0.567 0.000 1.004 37 V HN 0.332 8.346 8.190 -0.294 0.000 0.424 38 D N 6.322 126.527 120.400 -0.325 0.000 2.523 38 D HA 0.348 4.822 4.640 -0.276 0.000 0.236 38 D C -2.030 174.170 176.300 -0.166 0.000 1.094 38 D CA -1.058 52.802 54.000 -0.234 0.000 0.942 38 D CB 4.166 44.883 40.800 -0.139 0.000 1.447 38 D HN 0.362 8.572 8.370 -0.266 0.000 0.479 39 L N 0.286 121.454 121.223 -0.092 0.000 2.296 39 L HA 0.326 4.751 4.340 -0.034 -0.106 0.286 39 L C -1.343 175.529 176.870 0.003 0.000 1.023 39 L CA -0.175 54.651 54.840 -0.022 0.000 0.812 39 L CB 1.145 43.224 42.059 0.033 0.000 1.223 39 L HN 0.279 8.461 8.230 -0.081 0.000 0.421 40 L N 1.554 122.781 121.223 0.007 0.000 2.279 40 L HA 0.756 5.229 4.340 -0.027 -0.148 0.262 40 L C -0.704 176.133 176.870 -0.054 0.000 1.019 40 L CA -2.029 52.798 54.840 -0.021 0.000 0.823 40 L CB 3.670 45.708 42.059 -0.035 0.000 1.358 40 L HN 1.333 9.461 8.230 0.020 0.114 0.432 41 K N -0.622 119.712 120.400 -0.111 0.000 2.559 41 K HA 0.699 5.101 4.320 -0.281 -0.251 0.249 41 K C -0.477 176.049 176.600 -0.122 0.000 0.958 41 K CA -1.491 54.673 56.287 -0.205 0.000 0.901 41 K CB 0.689 33.033 32.500 -0.261 0.000 1.124 41 K HN 0.706 8.841 8.250 -0.083 0.065 0.437 42 N N 2.925 121.569 118.700 -0.093 0.000 2.698 42 N HA -0.390 4.533 4.740 -0.040 -0.208 0.258 42 N C 0.215 175.696 175.510 -0.048 0.000 0.978 42 N CA 0.602 53.618 53.050 -0.057 0.000 0.777 42 N CB -2.040 36.413 38.487 -0.057 0.000 0.907 42 N HN 0.370 8.768 8.380 -0.095 -0.075 0.543 43 G N -6.075 102.699 108.800 -0.044 0.000 2.160 43 G HA2 -0.483 3.457 3.960 -0.034 0.000 0.244 43 G HA3 -0.483 3.455 3.960 -0.037 0.000 0.244 43 G C -1.196 173.679 174.900 -0.041 0.000 1.022 43 G CA 0.131 45.207 45.100 -0.039 0.000 0.741 43 G HN 0.267 8.531 8.290 -0.042 0.000 0.508 44 E N -0.609 119.561 120.200 -0.049 0.000 2.218 44 E HA 0.158 4.486 4.350 -0.037 0.000 0.263 44 E C -1.261 175.314 176.600 -0.042 0.000 0.879 44 E CA -2.613 53.760 56.400 -0.045 0.000 0.762 44 E CB 2.362 32.032 29.700 -0.050 0.000 1.166 44 E HN -0.699 7.592 8.360 -0.059 0.034 0.415 45 R N 7.371 127.851 120.500 -0.032 0.000 2.458 45 R HA -0.241 4.082 4.340 -0.029 0.000 0.303 45 R C 0.093 176.386 176.300 -0.012 0.000 1.013 45 R CA 1.488 57.573 56.100 -0.025 0.000 1.026 45 R CB -0.265 30.020 30.300 -0.025 0.000 0.948 45 R HN 0.650 8.901 8.270 -0.030 0.000 0.417 46 I N 6.387 126.958 120.570 0.002 0.000 2.094 46 I HA -0.366 3.816 4.170 0.021 0.000 0.234 46 I C 0.475 176.613 176.117 0.036 0.000 1.063 46 I CA 2.568 63.887 61.300 0.031 0.000 1.328 46 I CB 0.218 38.266 38.000 0.080 0.000 1.058 46 I HN 0.287 8.497 8.210 -0.000 0.000 0.400 47 E N -7.417 112.803 120.200 0.034 0.000 3.803 47 E HA -0.246 4.111 4.350 0.011 0.000 0.242 47 E C 0.384 177.004 176.600 0.034 0.000 0.590 47 E CA 1.559 57.973 56.400 0.024 0.000 2.498 47 E CB -0.834 28.878 29.700 0.020 0.000 1.609 47 E HN 0.352 8.736 8.360 0.039 0.000 0.670 48 K N 0.567 121.002 120.400 0.058 0.000 3.216 48 K HA 0.174 4.526 4.320 0.053 0.000 0.277 48 K C -1.199 175.437 176.600 0.059 0.000 1.246 48 K CA -1.389 54.939 56.287 0.069 0.000 1.227 48 K CB -1.677 30.884 32.500 0.102 0.000 1.487 48 K HN 0.102 8.336 8.250 0.073 0.060 0.341 49 V N 1.536 121.460 119.914 0.016 0.000 2.540 49 V HA 0.608 4.952 4.120 -0.058 -0.259 0.302 49 V C -0.800 175.234 176.094 -0.101 0.000 1.035 49 V CA -1.726 60.553 62.300 -0.036 0.000 0.873 49 V CB 3.253 35.079 31.823 0.005 0.000 0.992 49 V HN 0.098 8.223 8.190 0.014 0.073 0.428 50 E N 8.288 128.294 120.200 -0.323 0.000 2.302 50 E HA 0.377 4.632 4.350 -0.157 0.000 0.263 50 E C -2.173 174.064 176.600 -0.605 0.000 0.897 50 E CA -1.027 55.165 56.400 -0.347 0.000 0.809 50 E CB 2.718 32.280 29.700 -0.229 0.000 1.270 50 E HN -0.012 8.022 8.360 -0.543 0.000 0.410 51 H N 3.860 122.633 119.070 -0.496 0.000 3.017 51 H HA 0.286 4.538 4.556 -0.507 0.000 0.340 51 H C -1.533 173.568 175.328 -0.379 0.000 1.014 51 H CA -0.450 55.211 56.048 -0.644 0.000 1.341 51 H CB 2.556 31.520 29.762 -1.330 0.000 1.739 51 H HN 0.033 8.238 8.280 -0.124 0.000 0.506 52 S N 5.573 120.938 115.700 -0.558 0.000 2.480 52 S HA 0.170 4.470 4.470 -0.284 0.000 0.286 52 S C -0.479 173.782 174.600 -0.565 0.000 1.180 52 S CA -0.861 57.096 58.200 -0.404 0.000 1.075 52 S CB 0.876 63.965 63.200 -0.186 0.000 0.996 52 S HN 0.212 8.299 8.310 -0.372 0.000 0.487 53 D N 6.013 126.212 120.400 -0.335 0.000 2.382 53 D HA -0.062 4.379 4.640 -0.332 0.000 0.240 53 D C -0.954 175.283 176.300 -0.105 0.000 1.146 53 D CA 0.262 54.130 54.000 -0.222 0.000 0.897 53 D CB 0.482 41.241 40.800 -0.069 0.000 1.197 53 D HN 0.215 8.456 8.370 -0.215 0.000 0.432 54 L N -3.261 117.947 121.223 -0.025 0.000 3.255 54 L HA 0.507 4.881 4.340 0.058 0.000 0.293 54 L C 0.300 177.250 176.870 0.133 0.000 1.302 54 L CA -1.924 52.954 54.840 0.062 0.000 0.977 54 L CB -1.670 40.448 42.059 0.098 0.000 1.390 54 L HN 0.214 8.434 8.230 -0.017 0.000 0.588 55 S N 1.558 117.330 115.700 0.121 0.000 2.348 55 S HA -0.225 4.675 4.470 0.157 -0.336 0.221 55 S C 1.419 176.173 174.600 0.256 0.000 1.033 55 S CA 2.475 60.766 58.200 0.153 0.000 1.010 55 S CB 0.619 63.875 63.200 0.093 0.000 0.891 55 S HN -0.666 7.810 8.310 0.078 -0.120 0.442 56 F N 0.379 120.354 119.950 0.041 0.000 2.565 56 F HA -0.507 4.037 4.527 0.029 0.000 0.684 56 F C -1.075 174.743 175.800 0.029 0.000 0.487 56 F CA 1.990 60.013 58.000 0.038 0.000 0.725 56 F CB -0.843 38.190 39.000 0.055 0.000 1.613 56 F HN 0.285 8.702 8.300 0.196 0.000 0.264 57 S N 0.187 115.909 115.700 0.037 0.000 5.058 57 S HA -0.073 4.292 4.470 -0.176 0.000 0.145 57 S C 0.747 175.353 174.600 0.011 0.000 1.005 57 S CA 1.339 59.493 58.200 -0.076 0.000 1.316 57 S CB 0.890 64.043 63.200 -0.079 0.000 2.001 57 S HN 0.013 8.374 8.310 0.237 0.092 0.729 58 K N 2.246 122.679 120.400 0.055 0.000 2.348 58 K HA 0.101 4.416 4.320 -0.009 0.000 0.194 58 K C -0.361 176.284 176.600 0.075 0.000 1.052 58 K CA -0.360 55.933 56.287 0.009 0.000 1.004 58 K CB 0.756 33.218 32.500 -0.064 0.000 0.873 58 K HN 0.009 8.321 8.250 0.103 0.000 0.523 59 D N -2.461 118.048 120.400 0.181 0.000 9.948 59 D HA -0.287 4.582 4.640 0.281 -0.061 0.354 59 D C -2.555 174.034 176.300 0.481 0.000 2.964 59 D CA 1.469 55.636 54.000 0.279 0.000 2.324 59 D CB -0.582 40.359 40.800 0.235 0.000 1.175 59 D HN -0.543 7.944 8.370 0.195 0.000 1.063 60 W N -0.671 120.705 121.300 0.126 0.000 3.268 60 W HA 0.115 5.000 4.660 0.374 0.000 0.330 60 W C -1.852 174.415 176.519 -0.419 0.000 1.074 60 W CA -2.265 55.121 57.345 0.069 0.000 1.263 60 W CB 1.933 31.476 29.460 0.138 0.000 1.250 60 W HN -0.177 8.151 8.180 0.247 0.000 0.425 61 S N 5.921 121.348 115.700 -0.455 0.000 2.405 61 S HA 0.018 4.101 4.470 -0.645 0.000 0.291 61 S C -0.258 173.765 174.600 -0.962 0.000 1.137 61 S CA 0.402 58.187 58.200 -0.692 0.000 1.061 61 S CB -0.525 62.422 63.200 -0.422 0.000 1.001 61 S HN 0.543 8.759 8.310 -0.157 0.000 0.507 62 F N 2.891 122.544 119.950 -0.495 0.000 2.781 62 F HA 0.363 4.552 4.527 -0.564 0.000 0.322 62 F C -0.490 175.283 175.800 -0.044 0.000 1.108 62 F CA -1.154 56.576 58.000 -0.450 0.000 1.179 62 F CB 0.970 39.657 39.000 -0.522 0.000 1.072 62 F HN -0.237 7.241 8.300 -1.369 0.000 0.545 63 Y N 0.374 120.726 120.300 0.088 0.000 1.762 63 Y HA -0.128 4.514 4.550 0.154 0.000 0.305 63 Y C -2.411 173.560 175.900 0.117 0.000 1.141 63 Y CA 0.061 58.268 58.100 0.178 0.000 1.897 63 Y CB -0.450 38.163 38.460 0.256 0.000 1.207 63 Y HN -0.632 7.578 8.280 -0.017 0.059 0.378 64 L N 7.120 128.253 121.223 -0.150 0.000 2.287 64 L HA 0.425 4.666 4.340 -0.165 0.000 0.287 64 L C -2.193 174.479 176.870 -0.330 0.000 1.022 64 L CA -0.811 53.930 54.840 -0.165 0.000 0.814 64 L CB 1.968 44.057 42.059 0.049 0.000 1.217 64 L HN 0.277 8.480 8.230 -0.045 0.000 0.420 65 L N 3.708 124.623 121.223 -0.513 0.000 2.472 65 L HA 0.651 5.036 4.340 -0.261 -0.201 0.260 65 L C -1.799 174.796 176.870 -0.458 0.000 0.963 65 L CA -1.200 53.371 54.840 -0.447 0.000 0.829 65 L CB 3.741 45.410 42.059 -0.651 0.000 1.348 65 L HN 0.040 7.853 8.230 -0.696 0.000 0.408 66 Y N 2.441 122.539 120.300 -0.337 0.000 2.598 66 Y HA 0.227 4.548 4.550 -0.382 0.000 0.340 66 Y C -1.611 174.155 175.900 -0.223 0.000 1.038 66 Y CA -1.693 56.228 58.100 -0.299 0.000 1.100 66 Y CB 4.529 42.870 38.460 -0.198 0.000 1.281 66 Y HN 0.189 8.487 8.280 0.030 0.000 0.488 67 Y N -6.310 113.928 120.300 -0.103 0.000 2.457 67 Y HA 0.725 5.322 4.550 -0.193 -0.163 0.343 67 Y C -1.247 174.551 175.900 -0.169 0.000 0.994 67 Y CA -2.405 55.536 58.100 -0.265 0.000 1.031 67 Y CB 3.085 41.160 38.460 -0.641 0.000 1.246 67 Y HN -0.081 7.825 8.280 -0.622 0.000 0.449 68 T N 2.277 116.905 114.554 0.124 0.000 2.933 68 T HA 0.431 5.078 4.350 0.181 -0.188 0.305 68 T C -1.304 173.623 174.700 0.379 0.000 1.092 68 T CA -1.544 60.682 62.100 0.210 0.000 1.008 68 T CB 2.671 71.643 68.868 0.173 0.000 1.102 68 T HN 0.337 8.674 8.240 0.160 0.000 0.469 69 E N 9.206 129.618 120.200 0.353 0.000 2.417 69 E HA -0.036 4.547 4.350 0.171 -0.131 0.261 69 E C -0.818 175.917 176.600 0.225 0.000 1.000 69 E CA 0.822 57.361 56.400 0.232 0.000 0.919 69 E CB 0.260 30.059 29.700 0.165 0.000 0.955 69 E HN 0.330 8.872 8.360 0.303 0.000 0.455 70 F N 4.128 124.135 119.950 0.094 0.000 2.579 70 F HA 0.455 5.118 4.527 0.225 0.000 0.324 70 F C -2.143 173.674 175.800 0.028 0.000 1.058 70 F CA -2.053 55.979 58.000 0.054 0.000 0.944 70 F CB 3.202 42.037 39.000 -0.275 0.000 1.245 70 F HN 0.811 8.779 8.300 -0.379 0.104 0.477 71 T N 2.856 117.735 114.554 0.542 0.000 2.985 71 T HA 0.761 5.680 4.350 0.466 -0.290 0.315 71 T C -2.138 172.787 174.700 0.375 0.000 1.001 71 T CA -2.808 59.543 62.100 0.418 0.000 1.016 71 T CB 1.334 70.344 68.868 0.237 0.000 0.993 71 T HN -0.166 8.422 8.240 0.580 0.000 0.454 72 P HA 0.130 4.751 4.420 0.335 0.000 0.271 72 P C -0.965 176.450 177.300 0.192 0.000 1.216 72 P CA -0.632 62.596 63.100 0.213 0.000 0.771 72 P CB 0.466 32.235 31.700 0.114 0.000 0.864 73 T N -0.506 114.161 114.554 0.190 0.000 2.906 73 T HA 0.144 4.556 4.350 0.102 0.000 0.295 73 T C 0.004 174.755 174.700 0.086 0.000 1.075 73 T CA -2.328 59.844 62.100 0.121 0.000 1.005 73 T CB 2.905 71.840 68.868 0.112 0.000 1.136 73 T HN -0.169 8.219 8.240 0.247 0.000 0.498 74 E N 0.042 120.274 120.200 0.054 0.000 2.510 74 E HA -0.225 4.140 4.350 0.024 0.000 0.202 74 E C -0.366 176.249 176.600 0.025 0.000 1.072 74 E CA 1.628 58.047 56.400 0.031 0.000 0.883 74 E CB -0.370 29.343 29.700 0.021 0.000 0.818 74 E HN 0.416 8.808 8.360 0.053 0.000 0.548 75 K N -4.626 115.794 120.400 0.033 0.000 2.387 75 K HA 0.079 4.404 4.320 0.008 0.000 0.197 75 K C -0.515 176.089 176.600 0.006 0.000 1.127 75 K CA -0.046 56.250 56.287 0.016 0.000 0.950 75 K CB 0.698 33.205 32.500 0.012 0.000 1.017 75 K HN -0.636 7.545 8.250 0.049 0.098 0.519 76 D N 0.918 121.331 120.400 0.023 0.000 2.193 76 D HA 0.003 4.597 4.640 -0.077 0.000 0.244 76 D C -1.585 174.702 176.300 -0.022 0.000 1.064 76 D CA -0.451 53.520 54.000 -0.047 0.000 0.845 76 D CB 1.865 42.604 40.800 -0.102 0.000 1.148 76 D HN -0.617 7.791 8.370 0.064 0.000 0.464 77 E N 4.137 124.280 120.200 -0.095 0.000 2.191 77 E HA 0.122 4.551 4.350 0.131 0.000 0.278 77 E C -2.155 174.389 176.600 -0.094 0.000 0.972 77 E CA -1.290 55.111 56.400 0.001 0.000 0.804 77 E CB 2.401 32.096 29.700 -0.008 0.000 1.110 77 E HN 0.274 8.555 8.360 -0.133 0.000 0.394 78 Y N 3.772 124.125 120.300 0.087 0.000 2.335 78 Y HA 0.459 5.210 4.550 0.056 -0.167 0.338 78 Y C -1.436 174.512 175.900 0.081 0.000 0.977 78 Y CA -1.389 56.762 58.100 0.084 0.000 1.114 78 Y CB 2.569 41.080 38.460 0.086 0.000 1.182 78 Y HN 0.472 8.997 8.280 0.408 0.000 0.463 79 A N 1.577 124.482 122.820 0.142 0.000 2.469 79 A HA 1.018 5.596 4.320 0.101 -0.198 0.299 79 A C -2.187 175.418 177.584 0.036 0.000 1.098 79 A CA -2.586 49.497 52.037 0.077 0.000 0.737 79 A CB 4.220 23.236 19.000 0.027 0.000 1.312 79 A HN 0.891 8.980 8.150 0.098 0.119 0.414 80 c N 0.181 118.781 118.600 -0.001 0.000 2.364 80 c HA 0.681 5.354 4.570 -0.053 -0.135 0.324 80 c C -0.816 173.225 174.090 -0.082 0.000 1.234 80 c CA -0.852 55.447 56.329 -0.050 0.000 1.417 80 c CB 1.474 43.946 42.510 -0.062 0.000 2.101 80 c HN 0.770 8.892 8.230 0.005 0.111 0.466 81 R N 4.173 124.608 120.500 -0.108 0.000 2.407 81 R HA 1.098 5.674 4.340 -0.096 -0.294 0.303 81 R C -1.798 174.402 176.300 -0.167 0.000 0.981 81 R CA -1.418 54.613 56.100 -0.115 0.000 0.905 81 R CB 3.059 33.301 30.300 -0.096 0.000 1.099 81 R HN 0.806 9.006 8.270 -0.116 0.000 0.459 82 V N 3.891 123.702 119.914 -0.172 0.000 2.789 82 V HA 0.951 5.162 4.120 -0.231 -0.230 0.311 82 V C -2.610 173.372 176.094 -0.186 0.000 1.073 82 V CA -2.844 59.318 62.300 -0.229 0.000 0.921 82 V CB 4.453 36.072 31.823 -0.341 0.000 1.009 82 V HN -0.016 8.089 8.190 -0.142 0.000 0.426 83 N N 6.429 125.032 118.700 -0.162 0.000 2.225 83 N HA 0.351 5.054 4.740 -0.062 0.000 0.298 83 N C -2.558 172.941 175.510 -0.019 0.000 1.076 83 N CA -1.712 51.290 53.050 -0.081 0.000 0.792 83 N CB 3.475 41.925 38.487 -0.062 0.000 1.498 83 N HN 0.778 8.943 8.380 -0.178 0.108 0.474 84 H N 2.955 122.000 119.070 -0.043 0.000 2.894 84 H HA 0.270 4.844 4.556 0.031 0.000 0.368 84 H C -0.646 174.711 175.328 0.049 0.000 1.181 84 H CA -0.948 55.124 56.048 0.040 0.000 1.146 84 H CB 3.212 33.076 29.762 0.170 0.000 1.839 84 H HN 0.163 8.509 8.280 0.110 0.000 0.557 85 V N -0.397 119.319 119.914 -0.329 0.000 2.453 85 V HA -0.309 3.764 4.120 -0.078 0.000 0.252 85 V C 1.176 177.339 176.094 0.115 0.000 1.068 85 V CA 3.368 65.611 62.300 -0.095 0.000 1.070 85 V CB 0.158 31.889 31.823 -0.153 0.000 0.664 85 V HN 0.578 8.115 8.190 -1.088 0.000 0.461 86 T N -0.654 114.109 114.554 0.350 0.000 2.708 86 T HA -0.295 4.153 4.350 0.164 0.000 0.266 86 T C 0.681 175.468 174.700 0.145 0.000 1.037 86 T CA 2.492 64.732 62.100 0.234 0.000 1.146 86 T CB 0.481 69.488 68.868 0.231 0.000 0.865 86 T HN -0.722 7.980 8.240 0.816 0.028 0.435 87 L N -0.106 121.210 121.223 0.156 0.000 2.461 87 L HA -0.077 4.309 4.340 0.076 0.000 0.272 87 L C -0.401 176.502 176.870 0.055 0.000 1.197 87 L CA 0.775 55.669 54.840 0.090 0.000 0.836 87 L CB 0.491 42.597 42.059 0.077 0.000 1.105 87 L HN 0.021 8.389 8.230 0.229 0.000 0.477 88 S N -1.847 113.874 115.700 0.035 0.000 2.524 88 S HA 0.059 4.538 4.470 0.016 0.000 0.215 88 S C -0.485 174.119 174.600 0.007 0.000 0.986 88 S CA 0.541 58.752 58.200 0.018 0.000 0.911 88 S CB 0.474 63.683 63.200 0.016 0.000 0.805 88 S HN 0.061 8.393 8.310 0.035 0.000 0.501 89 Q N -0.753 119.052 119.800 0.008 0.000 2.263 89 Q HA 0.518 4.852 4.340 -0.010 0.000 0.262 89 Q C -2.989 173.005 176.000 -0.010 0.000 0.984 89 Q CA -3.152 52.649 55.803 -0.004 0.000 0.813 89 Q CB 1.140 29.876 28.738 -0.003 0.000 1.299 89 Q HN -0.600 7.621 8.270 0.018 0.059 0.428 90 P HA 0.208 4.741 4.420 -0.050 -0.142 0.269 90 P C -0.538 176.737 177.300 -0.042 0.000 1.215 90 P CA -0.543 62.530 63.100 -0.045 0.000 0.780 90 P CB 0.821 32.483 31.700 -0.063 0.000 0.898 91 K N 0.293 120.660 120.400 -0.054 0.000 2.156 91 K HA 0.376 4.678 4.320 -0.029 0.000 0.250 91 K C -1.160 175.410 176.600 -0.050 0.000 0.955 91 K CA -2.357 53.905 56.287 -0.041 0.000 0.855 91 K CB 1.989 34.471 32.500 -0.031 0.000 1.101 91 K HN 0.077 8.282 8.250 -0.076 0.000 0.434 92 I N 1.515 122.065 120.570 -0.034 0.000 2.377 92 I HA 0.253 4.544 4.170 -0.042 -0.146 0.293 92 I C -0.390 175.716 176.117 -0.018 0.000 0.987 92 I CA -2.828 58.454 61.300 -0.030 0.000 1.185 92 I CB 1.537 39.523 38.000 -0.023 0.000 1.341 92 I HN 0.283 8.478 8.210 -0.025 0.000 0.455 93 V N 9.324 129.228 119.914 -0.016 0.000 2.409 93 V HA 0.342 4.463 4.120 0.001 0.000 0.291 93 V C -2.270 173.842 176.094 0.030 0.000 1.020 93 V CA -2.275 60.024 62.300 -0.000 0.000 0.848 93 V CB 2.773 34.587 31.823 -0.014 0.000 0.990 93 V HN 0.272 8.447 8.190 -0.025 0.000 0.430 94 K N 8.464 128.892 120.400 0.047 0.000 2.164 94 K HA 0.324 4.875 4.320 0.118 -0.160 0.258 94 K C -1.188 175.501 176.600 0.148 0.000 0.951 94 K CA -1.329 55.014 56.287 0.093 0.000 0.844 94 K CB 1.788 34.321 32.500 0.056 0.000 1.099 94 K HN 0.059 8.327 8.250 0.030 0.000 0.435 95 W N 5.371 126.669 121.300 -0.003 0.000 2.311 95 W HA -0.009 4.627 4.660 -0.040 0.000 0.310 95 W C -1.165 175.351 176.519 -0.005 0.000 1.274 95 W CA -0.539 56.795 57.345 -0.018 0.000 1.215 95 W CB 0.860 30.303 29.460 -0.029 0.000 1.227 95 W HN 0.495 8.879 8.180 0.340 0.000 0.523 96 D N 9.048 129.227 120.400 -0.368 0.000 2.359 96 D HA -0.194 4.300 4.640 -0.243 0.000 0.273 96 D C -0.300 175.572 176.300 -0.713 0.000 1.362 96 D CA 1.658 55.417 54.000 -0.400 0.000 1.010 96 D CB -0.269 40.398 40.800 -0.221 0.000 1.090 96 D HN 0.274 8.544 8.370 -0.167 0.000 0.521 97 R N 1.828 122.004 120.500 -0.540 0.000 2.208 97 R HA 0.053 4.147 4.340 -0.410 0.000 0.131 97 R C -1.165 174.977 176.300 -0.262 0.000 0.610 97 R CA 0.366 56.158 56.100 -0.513 0.000 1.080 97 R CB 0.482 30.215 30.300 -0.945 0.000 1.294 97 R HN -0.087 7.971 8.270 -0.352 0.000 0.476 98 D N -2.510 117.782 120.400 -0.180 0.000 2.520 98 D HA 0.125 4.720 4.640 -0.075 0.000 0.386 98 D C -0.774 175.496 176.300 -0.052 0.000 1.267 98 D CA 0.386 54.337 54.000 -0.081 0.000 0.958 98 D CB 1.426 42.211 40.800 -0.026 0.000 1.462 98 D HN -0.035 8.216 8.370 -0.199 0.000 0.438 99 M N 0.000 119.562 119.600 -0.064 0.000 2.572 99 M HA 0.000 4.468 4.480 -0.020 0.000 0.227 99 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 99 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411