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 2kif_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQFLVQIFA VIHQIPKGKV STYGEIAKMA GYPGYARHVG KALGNLPEGS DATA SEQUENCE KLPWFRVINS QGKISLKGRD LDRQKQKLEA EGIEVSEIGK IALRKYKWQP DATA SEQUENCE LE 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 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 D N 4.746 125.128 120.400 -0.031 0.000 2.487 2 D HA -0.098 4.537 4.640 -0.009 0.000 0.243 2 D C 0.778 177.040 176.300 -0.063 0.000 1.154 2 D CA 0.281 54.262 54.000 -0.032 0.000 0.876 2 D CB 1.013 41.803 40.800 -0.017 0.000 1.161 2 D HN 0.014 8.369 8.370 -0.026 0.000 0.478 3 Q N 4.837 124.626 119.800 -0.018 0.000 2.112 3 Q HA -0.351 3.979 4.340 -0.018 0.000 0.206 3 Q C 1.643 177.609 176.000 -0.056 0.000 0.987 3 Q CA 3.274 59.074 55.803 -0.005 0.000 0.858 3 Q CB 0.054 28.828 28.738 0.060 0.000 0.905 3 Q HN 0.462 8.734 8.270 0.004 0.000 0.420 4 F N -0.538 119.243 119.950 -0.283 0.000 2.065 4 F HA -0.364 3.626 4.527 -0.894 0.000 0.298 4 F C 1.065 176.560 175.800 -0.507 0.000 1.112 4 F CA 3.600 61.229 58.000 -0.619 0.000 1.212 4 F CB -0.474 38.094 39.000 -0.720 0.000 0.975 4 F HN -0.085 8.237 8.300 0.036 0.000 0.476 5 L N -2.569 118.267 121.223 -0.644 0.000 2.046 5 L HA -0.394 3.098 4.340 -1.413 0.000 0.208 5 L C 2.194 178.452 176.870 -1.020 0.000 1.077 5 L CA 2.928 57.120 54.840 -1.079 0.000 0.747 5 L CB -0.647 40.918 42.059 -0.822 0.000 0.896 5 L HN -0.354 7.711 8.230 -0.275 0.000 0.432 6 V N -1.486 118.142 119.914 -0.477 0.000 2.332 6 V HA -0.568 3.479 4.120 -0.121 0.000 0.248 6 V C 2.476 178.488 176.094 -0.136 0.000 1.055 6 V CA 4.038 66.216 62.300 -0.203 0.000 1.038 6 V CB -1.126 30.651 31.823 -0.078 0.000 0.651 6 V HN 0.192 8.166 8.190 -0.360 0.000 0.450 7 Q N -1.149 118.546 119.800 -0.176 0.000 2.016 7 Q HA -0.299 4.050 4.340 0.015 0.000 0.200 7 Q C 3.018 178.968 176.000 -0.084 0.000 0.978 7 Q CA 2.765 58.535 55.803 -0.055 0.000 0.833 7 Q CB -0.225 28.577 28.738 0.105 0.000 0.895 7 Q HN -0.133 7.908 8.270 -0.243 0.083 0.427 8 I N -4.003 116.391 120.570 -0.293 0.000 2.226 8 I HA -0.358 3.779 4.170 -0.056 0.000 0.245 8 I C 1.958 178.109 176.117 0.056 0.000 1.100 8 I CA 3.378 64.571 61.300 -0.177 0.000 1.374 8 I CB -0.314 37.444 38.000 -0.402 0.000 1.057 8 I HN -0.238 7.629 8.210 -0.573 0.000 0.413 9 F N 0.018 119.869 119.950 -0.164 0.000 2.102 9 F HA -0.358 4.046 4.527 -0.204 0.000 0.298 9 F C 2.156 177.932 175.800 -0.040 0.000 1.105 9 F CA 0.944 58.862 58.000 -0.136 0.000 1.239 9 F CB -2.017 36.935 39.000 -0.079 0.000 0.991 9 F HN -0.071 8.112 8.300 -0.195 0.000 0.474 10 A N -0.838 122.131 122.820 0.249 0.000 1.917 10 A HA -0.324 4.214 4.320 0.363 0.000 0.219 10 A C 1.567 179.247 177.584 0.159 0.000 1.182 10 A CA 2.952 55.127 52.037 0.230 0.000 0.633 10 A CB -0.567 18.510 19.000 0.128 0.000 0.819 10 A HN -0.246 8.014 8.150 0.183 0.000 0.448 11 V N -1.439 118.535 119.914 0.100 0.000 2.295 11 V HA -0.458 3.742 4.120 0.134 0.000 0.246 11 V C 2.168 178.214 176.094 -0.081 0.000 1.049 11 V CA 4.326 66.677 62.300 0.084 0.000 1.024 11 V CB -0.054 31.845 31.823 0.127 0.000 0.648 11 V HN -0.779 7.462 8.190 0.093 0.005 0.447 12 I N 0.198 120.674 120.570 -0.155 0.000 2.335 12 I HA -0.592 3.290 4.170 -0.480 0.000 0.251 12 I C 2.152 178.004 176.117 -0.442 0.000 1.129 12 I CA 4.032 65.109 61.300 -0.371 0.000 1.402 12 I CB -0.609 37.184 38.000 -0.345 0.000 1.069 12 I HN -0.270 7.905 8.210 -0.059 0.000 0.424 13 H N -2.331 116.614 119.070 -0.209 0.000 2.518 13 H HA -0.230 4.200 4.556 -0.210 0.000 0.289 13 H C 1.283 176.497 175.328 -0.190 0.000 1.051 13 H CA 2.508 58.448 56.048 -0.180 0.000 1.280 13 H CB -0.516 29.192 29.762 -0.089 0.000 1.380 13 H HN -0.489 7.686 8.280 -0.144 0.018 0.566 14 Q N -3.434 116.287 119.800 -0.133 0.000 2.451 14 Q HA -0.022 4.338 4.340 0.035 0.000 0.206 14 Q C -0.237 175.561 176.000 -0.336 0.000 0.947 14 Q CA -0.017 55.744 55.803 -0.069 0.000 0.937 14 Q CB 0.289 29.155 28.738 0.213 0.000 1.025 14 Q HN -0.346 7.644 8.270 -0.175 0.175 0.511 15 I N 2.016 122.109 120.570 -0.795 0.000 2.379 15 I HA -0.030 3.194 4.170 -1.576 0.000 0.290 15 I C -2.418 173.472 176.117 -0.378 0.000 1.063 15 I CA -2.065 58.634 61.300 -1.000 0.000 1.351 15 I CB -0.501 36.891 38.000 -1.013 0.000 1.410 15 I HN -0.376 7.235 8.210 -0.701 0.178 0.505 16 P HA 0.109 4.511 4.420 -0.029 0.000 0.274 16 P C -1.179 176.104 177.300 -0.028 0.000 1.260 16 P CA -0.965 62.119 63.100 -0.027 0.000 0.793 16 P CB 1.011 32.754 31.700 0.071 0.000 1.048 17 K N 0.389 120.793 120.400 0.007 0.000 2.412 17 K HA -0.415 4.121 4.320 0.029 -0.198 0.284 17 K C 0.977 177.603 176.600 0.044 0.000 1.046 17 K CA 1.138 57.440 56.287 0.026 0.000 0.999 17 K CB -0.308 32.209 32.500 0.027 0.000 0.941 17 K HN 0.079 8.338 8.250 0.014 0.000 0.474 18 G N 6.156 114.986 108.800 0.050 0.000 2.131 18 G HA2 -0.354 3.629 3.960 0.038 0.000 0.223 18 G HA3 -0.354 3.659 3.960 0.087 0.000 0.223 18 G C -1.117 173.856 174.900 0.121 0.000 0.990 18 G CA 0.218 45.361 45.100 0.072 0.000 0.671 18 G HN 0.188 8.723 8.290 0.053 -0.213 0.521 19 K N -1.321 119.128 120.400 0.081 0.000 2.259 19 K HA 0.778 5.338 4.320 0.199 -0.121 0.249 19 K C -1.801 174.827 176.600 0.046 0.000 0.942 19 K CA -2.270 54.090 56.287 0.122 0.000 0.816 19 K CB 3.158 35.758 32.500 0.166 0.000 1.155 19 K HN -0.676 7.593 8.250 0.033 0.000 0.428 20 V N -2.798 117.175 119.914 0.098 0.000 2.735 20 V HA 0.956 5.205 4.120 -0.057 -0.164 0.310 20 V C -1.169 174.981 176.094 0.093 0.000 1.061 20 V CA -2.901 59.414 62.300 0.026 0.000 0.913 20 V CB 2.668 34.486 31.823 -0.008 0.000 1.005 20 V HN 0.753 9.049 8.190 0.177 0.000 0.428 21 S N 3.080 118.802 115.700 0.037 0.000 2.715 21 S HA 0.503 5.066 4.470 0.156 0.000 0.307 21 S C -0.534 174.039 174.600 -0.045 0.000 1.119 21 S CA -1.595 56.670 58.200 0.107 0.000 0.937 21 S CB 2.962 66.339 63.200 0.295 0.000 1.150 21 S HN 0.941 9.213 8.310 -0.064 0.000 0.521 22 T N -1.809 112.743 114.554 -0.004 0.000 2.907 22 T HA 0.732 5.231 4.350 -0.224 -0.282 0.284 22 T C 1.826 176.504 174.700 -0.037 0.000 1.004 22 T CA -1.903 60.151 62.100 -0.076 0.000 1.063 22 T CB 2.658 71.545 68.868 0.032 0.000 0.992 22 T HN 0.169 8.772 8.240 0.077 -0.317 0.483 23 Y N 4.397 124.770 120.300 0.121 0.000 2.241 23 Y HA -0.438 4.195 4.550 0.137 0.000 0.286 23 Y C 2.185 178.181 175.900 0.160 0.000 1.166 23 Y CA 4.763 62.947 58.100 0.139 0.000 1.203 23 Y CB -0.860 37.683 38.460 0.138 0.000 0.977 23 Y HN -0.104 7.985 8.280 -0.318 0.000 0.529 24 G N -2.503 106.461 108.800 0.273 0.000 2.418 24 G HA2 -0.410 3.696 3.960 0.243 0.000 0.217 24 G HA3 -0.410 3.658 3.960 0.180 0.000 0.217 24 G C 1.255 176.268 174.900 0.187 0.000 1.158 24 G CA 1.574 46.805 45.100 0.218 0.000 0.771 24 G HN 0.332 8.749 8.290 0.248 0.022 0.545 25 E N 2.211 122.508 120.200 0.162 0.000 2.077 25 E HA -0.299 4.124 4.350 0.123 0.000 0.193 25 E C 2.588 179.308 176.600 0.200 0.000 0.989 25 E CA 2.847 59.339 56.400 0.153 0.000 0.800 25 E CB -0.147 29.638 29.700 0.142 0.000 0.746 25 E HN -0.784 7.665 8.360 0.148 0.000 0.452 26 I N -0.551 120.153 120.570 0.223 0.000 2.142 26 I HA -0.403 3.921 4.170 0.257 0.000 0.240 26 I C 2.131 178.376 176.117 0.213 0.000 1.078 26 I CA 2.283 63.716 61.300 0.222 0.000 1.343 26 I CB -1.253 36.854 38.000 0.180 0.000 1.046 26 I HN -0.393 7.939 8.210 0.204 0.000 0.405 27 A N -0.546 122.425 122.820 0.251 0.000 1.908 27 A HA -0.448 4.058 4.320 0.310 0.000 0.218 27 A C 1.595 179.333 177.584 0.255 0.000 1.181 27 A CA 3.595 55.813 52.037 0.302 0.000 0.627 27 A CB -0.965 18.260 19.000 0.375 0.000 0.818 27 A HN 0.155 8.466 8.150 0.270 0.000 0.445 28 K N -1.268 119.252 120.400 0.200 0.000 2.032 28 K HA -0.358 4.042 4.320 0.133 0.000 0.209 28 K C 2.468 179.137 176.600 0.115 0.000 1.048 28 K CA 3.119 59.490 56.287 0.141 0.000 0.927 28 K CB -0.071 32.497 32.500 0.112 0.000 0.712 28 K HN -0.280 8.091 8.250 0.202 0.000 0.441 29 M N -3.576 116.104 119.600 0.134 0.000 2.296 29 M HA -0.244 4.289 4.480 0.088 0.000 0.265 29 M C 1.430 177.801 176.300 0.119 0.000 1.064 29 M CA 2.503 57.877 55.300 0.122 0.000 1.109 29 M CB 0.287 32.990 32.600 0.172 0.000 1.396 29 M HN -0.281 8.103 8.290 0.157 0.000 0.430 30 A N -3.881 119.032 122.820 0.154 0.000 2.067 30 A HA -0.062 4.342 4.320 0.140 0.000 0.217 30 A C 0.609 178.276 177.584 0.139 0.000 1.156 30 A CA 0.578 52.726 52.037 0.185 0.000 0.683 30 A CB 0.946 20.084 19.000 0.230 0.000 0.808 30 A HN -0.128 8.012 8.150 0.178 0.117 0.455 31 G N -3.322 105.510 108.800 0.054 0.000 2.130 31 G HA2 -0.231 3.678 3.960 -0.087 0.000 0.216 31 G HA3 -0.231 3.569 3.960 -0.268 0.000 0.216 31 G C -0.374 174.302 174.900 -0.374 0.000 0.999 31 G CA -0.043 44.958 45.100 -0.165 0.000 0.686 31 G HN -0.380 7.816 8.290 0.112 0.161 0.515 32 Y N -0.988 119.323 120.300 0.018 0.000 2.863 32 Y HA 0.283 4.756 4.550 -0.129 0.000 0.348 32 Y C -2.325 173.675 175.900 0.167 0.000 1.028 32 Y CA -3.059 55.008 58.100 -0.055 0.000 1.213 32 Y CB 0.574 38.879 38.460 -0.259 0.000 1.120 32 Y HN -0.022 8.415 8.280 0.261 0.000 0.598 33 P HA 0.002 4.559 4.420 0.228 0.000 0.267 33 P C 0.752 178.250 177.300 0.330 0.000 1.205 33 P CA 0.978 64.226 63.100 0.247 0.000 0.765 33 P CB 0.362 32.147 31.700 0.142 0.000 0.828 34 G N 2.576 111.536 108.800 0.267 0.000 2.195 34 G HA2 -0.328 3.714 3.960 0.136 0.000 0.246 34 G HA3 -0.328 3.698 3.960 0.110 0.000 0.246 34 G C 0.146 175.146 174.900 0.167 0.000 0.984 34 G CA 0.147 45.352 45.100 0.174 0.000 0.633 34 G HN 0.350 8.786 8.290 0.243 0.000 0.525 35 Y N -0.370 120.033 120.300 0.172 0.000 2.496 35 Y HA 0.134 4.847 4.550 0.271 0.000 0.313 35 Y C 0.325 176.439 175.900 0.356 0.000 1.184 35 Y CA -1.978 56.251 58.100 0.214 0.000 1.275 35 Y CB -1.601 36.898 38.460 0.065 0.000 1.103 35 Y HN -0.611 7.951 8.280 0.604 0.080 0.513 36 A N 1.202 124.241 122.820 0.366 0.000 1.851 36 A HA -0.252 4.435 4.320 0.379 -0.140 0.216 36 A C 2.064 179.726 177.584 0.129 0.000 1.195 36 A CA 3.395 55.613 52.037 0.301 0.000 0.622 36 A CB -0.399 18.751 19.000 0.250 0.000 0.831 36 A HN 0.087 8.316 8.150 0.306 0.105 0.444 37 R N -1.660 118.847 120.500 0.013 0.000 2.127 37 R HA -0.367 3.786 4.340 -0.312 0.000 0.238 37 R C 1.991 178.168 176.300 -0.205 0.000 1.134 37 R CA 3.196 59.177 56.100 -0.199 0.000 0.975 37 R CB -0.370 29.790 30.300 -0.234 0.000 0.865 37 R HN 0.338 8.646 8.270 0.065 0.000 0.447 38 H N -1.654 117.423 119.070 0.013 0.000 2.357 38 H HA -0.235 4.340 4.556 0.031 0.000 0.301 38 H C 2.610 178.091 175.328 0.255 0.000 1.082 38 H CA 3.416 59.532 56.048 0.113 0.000 1.342 38 H CB -0.074 29.742 29.762 0.090 0.000 1.389 38 H HN -0.203 8.088 8.280 0.208 0.113 0.511 39 V N -0.650 119.514 119.914 0.417 0.000 2.392 39 V HA -0.525 3.758 4.120 0.272 0.000 0.249 39 V C 1.860 178.032 176.094 0.131 0.000 1.059 39 V CA 4.103 66.579 62.300 0.294 0.000 1.051 39 V CB -0.503 31.542 31.823 0.369 0.000 0.658 39 V HN -0.005 8.476 8.190 0.485 0.000 0.455 40 G N -1.946 106.703 108.800 -0.251 0.000 2.422 40 G HA2 -0.342 3.413 3.960 -0.342 0.000 0.218 40 G HA3 -0.342 3.146 3.960 -0.787 0.000 0.218 40 G C 0.837 175.671 174.900 -0.111 0.000 1.146 40 G CA 2.001 46.832 45.100 -0.448 0.000 0.769 40 G HN -0.357 7.644 8.290 -0.313 0.101 0.547 41 K N 2.346 122.706 120.400 -0.066 0.000 2.026 41 K HA -0.385 3.907 4.320 -0.047 0.000 0.208 41 K C 2.243 178.876 176.600 0.055 0.000 1.048 41 K CA 2.931 59.209 56.287 -0.015 0.000 0.929 41 K CB -0.150 32.343 32.500 -0.013 0.000 0.713 41 K HN -0.295 7.815 8.250 -0.083 0.089 0.439 42 A N -0.567 122.339 122.820 0.143 0.000 1.865 42 A HA -0.260 4.178 4.320 0.198 0.000 0.217 42 A C 2.332 180.025 177.584 0.182 0.000 1.191 42 A CA 3.010 55.184 52.037 0.229 0.000 0.623 42 A CB -0.805 18.402 19.000 0.346 0.000 0.826 42 A HN -0.427 7.823 8.150 0.168 0.000 0.444 43 L N -3.861 117.460 121.223 0.163 0.000 2.046 43 L HA -0.357 3.990 4.340 0.011 0.000 0.208 43 L C 3.262 180.074 176.870 -0.096 0.000 1.077 43 L CA 2.201 57.091 54.840 0.084 0.000 0.747 43 L CB -0.490 41.725 42.059 0.260 0.000 0.896 43 L HN -0.378 7.975 8.230 0.205 0.000 0.432 44 G N -2.265 106.503 108.800 -0.052 0.000 2.471 44 G HA2 -0.350 3.468 3.960 -0.238 0.000 0.219 44 G HA3 -0.350 3.564 3.960 -0.077 0.000 0.219 44 G C 0.676 175.477 174.900 -0.165 0.000 1.125 44 G CA 1.690 46.706 45.100 -0.140 0.000 0.775 44 G HN -0.108 8.194 8.290 0.021 0.000 0.548 45 N N -0.783 117.860 118.700 -0.096 0.000 2.409 45 N HA -0.121 4.573 4.740 -0.077 0.000 0.179 45 N C 0.363 175.805 175.510 -0.113 0.000 1.032 45 N CA 0.318 53.325 53.050 -0.072 0.000 0.898 45 N CB 0.667 39.156 38.487 0.003 0.000 0.971 45 N HN -0.347 7.856 8.380 -0.044 0.151 0.441 46 L N 0.744 121.856 121.223 -0.186 0.000 2.453 46 L HA 0.206 4.465 4.340 -0.134 0.000 0.261 46 L C -1.248 175.418 176.870 -0.340 0.000 1.179 46 L CA -1.779 52.918 54.840 -0.239 0.000 0.813 46 L CB -0.843 41.036 42.059 -0.299 0.000 1.110 46 L HN -0.699 7.261 8.230 -0.194 0.154 0.466 47 P HA 0.037 4.352 4.420 -0.176 0.000 0.271 47 P C -0.181 176.969 177.300 -0.251 0.000 1.233 47 P CA -0.403 62.585 63.100 -0.187 0.000 0.789 47 P CB 0.511 32.168 31.700 -0.072 0.000 0.951 48 E N -1.249 118.884 120.200 -0.111 0.000 2.204 48 E HA -0.252 4.044 4.350 -0.089 0.000 0.195 48 E C 0.325 177.174 176.600 0.416 0.000 0.990 48 E CA 1.991 58.439 56.400 0.081 0.000 0.821 48 E CB -0.341 29.422 29.700 0.105 0.000 0.750 48 E HN 0.360 8.674 8.360 -0.077 0.000 0.477 49 G N -2.267 106.682 108.800 0.248 0.000 4.876 49 G HA2 0.161 4.365 3.960 0.406 0.000 0.304 49 G HA3 0.161 4.228 3.960 0.178 0.000 0.304 49 G C -0.901 174.116 174.900 0.196 0.000 1.396 49 G CA -0.894 44.368 45.100 0.270 0.000 0.978 49 G HN -0.317 8.017 8.290 0.120 0.028 0.565 50 S N 0.488 116.327 115.700 0.232 0.000 2.634 50 S HA 0.180 4.695 4.470 0.074 0.000 0.261 50 S C 1.052 175.718 174.600 0.112 0.000 1.271 50 S CA -0.820 57.452 58.200 0.120 0.000 0.985 50 S CB 1.107 64.340 63.200 0.054 0.000 0.968 50 S HN -0.387 8.149 8.310 0.377 0.000 0.568 51 K N -0.031 120.408 120.400 0.063 0.000 2.211 51 K HA -0.106 4.256 4.320 0.070 0.000 0.203 51 K C 0.271 176.909 176.600 0.062 0.000 1.050 51 K CA 1.090 57.416 56.287 0.066 0.000 0.945 51 K CB -0.425 32.113 32.500 0.063 0.000 0.732 51 K HN 0.186 8.463 8.250 0.046 0.000 0.451 52 L N 1.745 122.957 121.223 -0.019 0.000 2.281 52 L HA 0.281 4.497 4.340 -0.206 0.000 0.285 52 L C -2.071 174.640 176.870 -0.266 0.000 1.074 52 L CA -2.836 51.870 54.840 -0.223 0.000 0.817 52 L CB 1.563 43.339 42.059 -0.471 0.000 1.168 52 L HN -0.788 7.404 8.230 -0.026 0.023 0.434 53 P HA 0.108 3.893 4.420 -1.058 0.000 0.267 53 P C -0.262 176.463 177.300 -0.959 0.000 1.328 53 P CA -0.200 62.350 63.100 -0.916 0.000 0.990 53 P CB -1.050 30.137 31.700 -0.855 0.000 1.168 54 W N 1.475 122.332 121.300 -0.738 0.000 2.523 54 W HA -0.122 4.281 4.660 -0.428 0.000 0.278 54 W C -0.068 176.247 176.519 -0.340 0.000 1.236 54 W CA 1.871 58.955 57.345 -0.435 0.000 1.306 54 W CB -1.180 28.147 29.460 -0.222 0.000 1.101 54 W HN -0.333 7.426 8.180 -0.701 0.000 0.577 55 F N -6.854 112.512 119.950 -0.974 0.000 2.546 55 F HA -0.108 4.022 4.527 -0.662 0.000 0.298 55 F C 0.001 175.555 175.800 -0.410 0.000 1.120 55 F CA -0.322 57.157 58.000 -0.869 0.000 1.456 55 F CB -1.123 37.160 39.000 -1.195 0.000 1.088 55 F HN -0.572 6.340 8.300 -2.314 0.000 0.572 56 R N -0.822 119.350 120.500 -0.547 0.000 2.320 56 R HA -0.014 4.223 4.340 -0.171 0.000 0.211 56 R C -1.137 175.012 176.300 -0.253 0.000 0.931 56 R CA 0.385 56.285 56.100 -0.334 0.000 1.071 56 R CB 0.121 30.147 30.300 -0.456 0.000 1.025 56 R HN -0.597 7.056 8.270 -0.901 0.076 0.495 57 V N -0.847 118.930 119.914 -0.229 0.000 2.443 57 V HA 0.720 4.859 4.120 -0.278 -0.186 0.293 57 V C -1.395 174.440 176.094 -0.432 0.000 1.021 57 V CA -1.226 60.892 62.300 -0.303 0.000 0.848 57 V CB 1.648 33.312 31.823 -0.265 0.000 0.998 57 V HN -0.873 7.120 8.190 -0.197 0.080 0.424 58 I N 1.472 121.767 120.570 -0.458 0.000 3.540 58 I HA 0.605 4.662 4.170 -0.189 0.000 0.288 58 I C -1.712 174.163 176.117 -0.403 0.000 1.169 58 I CA -3.590 57.516 61.300 -0.323 0.000 1.038 58 I CB 3.174 41.126 38.000 -0.080 0.000 1.338 58 I HN 0.858 8.857 8.210 -0.353 0.000 0.507 59 N N -0.546 118.173 118.700 0.032 0.000 2.408 59 N HA 0.050 4.978 4.740 0.315 0.000 0.260 59 N C 0.886 176.449 175.510 0.088 0.000 1.242 59 N CA -1.359 51.801 53.050 0.184 0.000 0.959 59 N CB 0.246 38.883 38.487 0.250 0.000 1.201 59 N HN -0.124 8.316 8.380 0.100 0.000 0.511 60 S N -1.435 114.334 115.700 0.116 0.000 2.547 60 S HA -0.162 4.347 4.470 0.066 0.000 0.235 60 S C 0.285 174.926 174.600 0.068 0.000 0.980 60 S CA 2.251 60.500 58.200 0.082 0.000 0.941 60 S CB -0.743 62.511 63.200 0.090 0.000 0.763 60 S HN 0.334 8.742 8.310 0.163 0.000 0.532 61 Q N -0.798 119.046 119.800 0.073 0.000 2.403 61 Q HA 0.031 4.404 4.340 0.054 0.000 0.203 61 Q C -0.368 175.665 176.000 0.055 0.000 0.932 61 Q CA -0.343 55.497 55.803 0.061 0.000 0.945 61 Q CB 0.390 29.166 28.738 0.062 0.000 1.045 61 Q HN -0.830 7.565 8.270 0.090 -0.071 0.511 62 G N -0.750 108.082 108.800 0.054 0.000 2.272 62 G HA2 -0.525 3.462 3.960 0.045 0.000 0.280 62 G HA3 -0.525 3.468 3.960 0.055 0.000 0.280 62 G C -1.689 173.238 174.900 0.046 0.000 1.067 62 G CA 0.670 45.800 45.100 0.050 0.000 0.902 62 G HN -0.208 7.961 8.290 0.055 0.154 0.500 63 K N -2.499 117.932 120.400 0.051 0.000 2.512 63 K HA 0.780 5.259 4.320 0.040 -0.135 0.263 63 K C -1.134 175.508 176.600 0.072 0.000 0.966 63 K CA -2.314 54.005 56.287 0.054 0.000 0.851 63 K CB 4.747 37.282 32.500 0.058 0.000 1.395 63 K HN -0.197 8.373 8.250 0.059 -0.285 0.440 64 I N 2.471 123.082 120.570 0.070 0.000 2.533 64 I HA -0.110 4.127 4.170 0.113 0.000 0.284 64 I C 0.488 176.684 176.117 0.132 0.000 1.109 64 I CA 1.019 62.380 61.300 0.102 0.000 1.412 64 I CB 0.320 38.372 38.000 0.087 0.000 1.396 64 I HN 0.242 8.483 8.210 0.053 0.000 0.543 65 S N 7.839 123.656 115.700 0.195 0.000 2.406 65 S HA -0.113 4.443 4.470 0.142 0.000 0.228 65 S C 0.582 175.252 174.600 0.117 0.000 1.020 65 S CA 1.029 59.334 58.200 0.175 0.000 0.965 65 S CB 0.300 63.645 63.200 0.241 0.000 0.798 65 S HN 0.112 8.569 8.310 0.244 0.000 0.488 66 L N 1.383 122.689 121.223 0.139 0.000 2.452 66 L HA 0.049 4.430 4.340 0.068 0.000 0.267 66 L C -0.726 176.190 176.870 0.077 0.000 1.188 66 L CA 0.194 55.095 54.840 0.102 0.000 0.821 66 L CB 0.786 42.929 42.059 0.140 0.000 1.102 66 L HN -0.281 8.062 8.230 0.188 0.000 0.470 67 K N -0.868 119.562 120.400 0.050 0.000 2.378 67 K HA 0.153 4.499 4.320 0.044 0.000 0.244 67 K C 0.173 176.791 176.600 0.030 0.000 1.039 67 K CA -1.498 54.812 56.287 0.038 0.000 0.863 67 K CB 2.988 35.503 32.500 0.026 0.000 1.326 67 K HN -0.088 8.186 8.250 0.039 0.000 0.460 68 G N 0.901 109.715 108.800 0.024 0.000 2.622 68 G HA2 -0.413 3.556 3.960 0.016 0.000 0.307 68 G HA3 -0.413 3.555 3.960 0.013 0.000 0.307 68 G C 0.694 175.608 174.900 0.023 0.000 1.226 68 G CA 1.402 46.513 45.100 0.018 0.000 0.997 68 G HN 0.068 8.372 8.290 0.023 0.000 0.551 69 R N 2.476 122.987 120.500 0.018 0.000 2.096 69 R HA -0.276 4.077 4.340 0.022 0.000 0.235 69 R C 2.195 178.519 176.300 0.040 0.000 1.127 69 R CA 3.265 59.378 56.100 0.022 0.000 0.968 69 R CB -0.110 30.198 30.300 0.013 0.000 0.861 69 R HN 0.285 8.562 8.270 0.012 0.000 0.440 70 D N -0.837 119.587 120.400 0.039 0.000 2.219 70 D HA -0.226 4.457 4.640 0.071 0.000 0.205 70 D C 1.812 178.183 176.300 0.119 0.000 0.970 70 D CA 3.413 57.452 54.000 0.065 0.000 0.851 70 D CB -0.106 40.709 40.800 0.025 0.000 0.943 70 D HN -0.446 7.926 8.370 0.024 0.013 0.488 71 L N 0.435 121.709 121.223 0.085 0.000 1.976 71 L HA -0.320 4.086 4.340 0.110 0.000 0.209 71 L C 1.235 178.151 176.870 0.076 0.000 1.071 71 L CA 3.032 57.923 54.840 0.085 0.000 0.746 71 L CB 0.104 42.196 42.059 0.055 0.000 0.890 71 L HN -0.850 7.199 8.230 0.060 0.217 0.432 72 D N -2.496 117.936 120.400 0.053 0.000 2.219 72 D HA -0.315 4.335 4.640 0.017 0.000 0.205 72 D C 1.796 178.126 176.300 0.048 0.000 0.970 72 D CA 3.437 57.457 54.000 0.033 0.000 0.851 72 D CB 0.022 40.834 40.800 0.020 0.000 0.943 72 D HN -0.610 7.788 8.370 0.047 0.000 0.488 73 R N 0.559 121.119 120.500 0.099 0.000 2.082 73 R HA -0.363 4.263 4.340 0.117 -0.216 0.234 73 R C 2.304 178.740 176.300 0.226 0.000 1.136 73 R CA 3.314 59.517 56.100 0.172 0.000 0.935 73 R CB -0.127 30.301 30.300 0.214 0.000 0.842 73 R HN 0.097 8.328 8.270 0.095 0.096 0.430 74 Q N -1.183 118.798 119.800 0.301 0.000 2.084 74 Q HA -0.355 3.901 4.340 -0.139 0.000 0.202 74 Q C 1.935 177.876 176.000 -0.097 0.000 0.978 74 Q CA 3.177 59.038 55.803 0.096 0.000 0.844 74 Q CB -0.108 28.768 28.738 0.229 0.000 0.898 74 Q HN -0.266 8.195 8.270 0.319 0.000 0.426 75 K N 0.810 121.189 120.400 -0.035 0.000 2.001 75 K HA -0.497 3.763 4.320 -0.100 0.000 0.214 75 K C 2.203 178.722 176.600 -0.136 0.000 1.050 75 K CA 3.837 60.076 56.287 -0.081 0.000 0.934 75 K CB -0.118 32.359 32.500 -0.037 0.000 0.718 75 K HN 0.037 8.305 8.250 0.031 0.000 0.443 76 Q N -2.525 117.209 119.800 -0.110 0.000 2.135 76 Q HA -0.266 4.203 4.340 -0.117 -0.199 0.204 76 Q C 2.871 178.727 176.000 -0.241 0.000 0.981 76 Q CA 2.581 58.304 55.803 -0.132 0.000 0.856 76 Q CB -0.348 28.342 28.738 -0.079 0.000 0.902 76 Q HN 0.300 8.420 8.270 -0.061 0.114 0.425 77 K N -0.597 119.586 120.400 -0.363 0.000 2.057 77 K HA -0.214 3.735 4.320 -0.619 0.000 0.207 77 K C 2.602 178.733 176.600 -0.782 0.000 1.049 77 K CA 1.863 57.708 56.287 -0.737 0.000 0.931 77 K CB -0.326 31.456 32.500 -1.195 0.000 0.714 77 K HN -0.714 7.364 8.250 -0.278 0.006 0.440 78 L N -1.843 119.060 121.223 -0.532 0.000 2.141 78 L HA -0.311 3.825 4.340 -0.341 0.000 0.209 78 L C 2.270 178.988 176.870 -0.254 0.000 1.094 78 L CA 2.724 57.359 54.840 -0.342 0.000 0.763 78 L CB -0.301 41.616 42.059 -0.238 0.000 0.908 78 L HN 0.026 7.912 8.230 -0.441 0.080 0.437 79 E N -1.100 118.966 120.200 -0.222 0.000 2.150 79 E HA -0.313 3.957 4.350 -0.133 0.000 0.193 79 E C 1.974 178.486 176.600 -0.147 0.000 0.985 79 E CA 2.535 58.842 56.400 -0.154 0.000 0.814 79 E CB -0.209 29.418 29.700 -0.121 0.000 0.752 79 E HN 0.230 8.368 8.360 -0.233 0.082 0.466 80 A N -2.616 120.084 122.820 -0.200 0.000 2.167 80 A HA -0.110 4.136 4.320 -0.123 0.000 0.214 80 A C 1.075 178.570 177.584 -0.149 0.000 1.151 80 A CA 2.254 54.187 52.037 -0.173 0.000 0.735 80 A CB -0.480 18.390 19.000 -0.217 0.000 0.802 80 A HN -0.441 7.440 8.150 -0.262 0.112 0.467 81 E N -4.429 115.672 120.200 -0.165 0.000 2.452 81 E HA -0.011 4.305 4.350 -0.058 0.000 0.197 81 E C -0.174 176.398 176.600 -0.046 0.000 1.022 81 E CA -0.656 55.691 56.400 -0.088 0.000 0.890 81 E CB 0.425 30.081 29.700 -0.073 0.000 0.918 81 E HN -0.651 7.377 8.360 -0.216 0.203 0.496 82 G N -0.473 108.290 108.800 -0.062 0.000 2.370 82 G HA2 -0.353 3.591 3.960 -0.026 0.000 0.268 82 G HA3 -0.353 3.614 3.960 0.012 0.000 0.268 82 G C -0.974 173.926 174.900 -0.001 0.000 1.122 82 G CA 0.346 45.435 45.100 -0.018 0.000 0.963 82 G HN -0.696 7.356 8.290 -0.096 0.180 0.500 83 I N -0.689 119.812 120.570 -0.115 0.000 2.406 83 I HA 0.103 4.116 4.170 -0.261 0.000 0.290 83 I C -1.090 174.877 176.117 -0.250 0.000 0.999 83 I CA -1.672 59.432 61.300 -0.326 0.000 1.124 83 I CB 1.752 39.420 38.000 -0.554 0.000 1.289 83 I HN -0.493 7.637 8.210 -0.134 0.000 0.441 84 E N 8.366 128.482 120.200 -0.139 0.000 1.858 84 E HA -0.009 4.327 4.350 -0.023 0.000 0.267 84 E C -0.963 175.587 176.600 -0.083 0.000 1.215 84 E CA -0.926 55.463 56.400 -0.018 0.000 0.952 84 E CB -1.522 28.262 29.700 0.140 0.000 1.058 84 E HN 0.147 8.522 8.360 0.025 0.000 0.407 85 V N 6.079 125.931 119.914 -0.104 0.000 2.383 85 V HA 0.152 4.381 4.120 -0.086 -0.161 0.275 85 V C -0.039 176.035 176.094 -0.034 0.000 1.036 85 V CA -0.875 61.375 62.300 -0.084 0.000 0.889 85 V CB 0.295 32.058 31.823 -0.101 0.000 0.985 85 V HN -0.411 7.717 8.190 -0.104 0.000 0.459 86 S N 7.523 123.216 115.700 -0.012 0.000 2.585 86 S HA 0.112 4.583 4.470 0.002 0.000 0.273 86 S C 1.443 176.042 174.600 -0.001 0.000 1.339 86 S CA -0.427 57.774 58.200 0.001 0.000 1.028 86 S CB 2.076 65.284 63.200 0.013 0.000 0.906 86 S HN 0.414 8.719 8.310 -0.008 0.000 0.528 87 E N 3.668 123.869 120.200 0.001 0.000 2.136 87 E HA -0.276 4.073 4.350 -0.002 0.000 0.202 87 E C 0.483 177.087 176.600 0.006 0.000 1.019 87 E CA 2.419 58.821 56.400 0.002 0.000 0.819 87 E CB -0.586 29.116 29.700 0.004 0.000 0.739 87 E HN 0.673 9.035 8.360 0.003 0.000 0.458 88 I N -7.285 113.292 120.570 0.010 0.000 3.646 88 I HA 0.067 4.246 4.170 0.015 0.000 0.301 88 I C 0.234 176.363 176.117 0.019 0.000 1.276 88 I CA -0.713 60.596 61.300 0.015 0.000 1.254 88 I CB -0.808 37.202 38.000 0.017 0.000 1.020 88 I HN -0.746 7.454 8.210 0.011 0.016 0.473 89 G N 0.183 108.992 108.800 0.015 0.000 2.325 89 G HA2 -0.383 3.582 3.960 0.008 0.000 0.248 89 G HA3 -0.383 3.594 3.960 0.029 0.000 0.248 89 G C -1.448 173.463 174.900 0.018 0.000 1.108 89 G CA -0.030 45.080 45.100 0.018 0.000 0.881 89 G HN 0.189 8.275 8.290 0.009 0.209 0.494 90 K N 0.491 120.898 120.400 0.012 0.000 2.244 90 K HA 0.650 5.100 4.320 0.026 -0.115 0.260 90 K C -2.118 174.489 176.600 0.011 0.000 0.951 90 K CA -1.786 54.513 56.287 0.019 0.000 0.826 90 K CB 2.803 35.319 32.500 0.026 0.000 1.108 90 K HN -0.791 7.463 8.250 0.007 0.000 0.433 91 I N 4.398 124.980 120.570 0.020 0.000 2.545 91 I HA 0.265 4.436 4.170 0.002 0.000 0.292 91 I C -1.232 174.953 176.117 0.112 0.000 1.040 91 I CA -1.516 59.797 61.300 0.022 0.000 1.068 91 I CB 3.696 41.668 38.000 -0.047 0.000 1.251 91 I HN 0.820 8.940 8.210 0.030 0.108 0.424 92 A N 6.198 129.160 122.820 0.237 0.000 2.671 92 A HA 0.166 4.566 4.320 0.133 0.000 0.306 92 A C 0.212 177.943 177.584 0.245 0.000 1.473 92 A CA -0.432 51.740 52.037 0.224 0.000 1.155 92 A CB -0.910 18.207 19.000 0.195 0.000 1.123 92 A HN 0.697 9.030 8.150 0.304 0.000 0.545 93 L N 5.678 126.989 121.223 0.147 0.000 1.990 93 L HA -0.468 3.967 4.340 0.159 0.000 0.213 93 L C 1.788 178.705 176.870 0.078 0.000 1.072 93 L CA 3.453 58.365 54.840 0.120 0.000 0.755 93 L CB -0.192 41.913 42.059 0.076 0.000 0.889 93 L HN -0.437 7.861 8.230 0.112 0.000 0.432 94 R N -4.165 116.359 120.500 0.040 0.000 2.316 94 R HA -0.318 4.026 4.340 0.006 0.000 0.232 94 R C 0.732 177.007 176.300 -0.041 0.000 1.137 94 R CA 2.461 58.562 56.100 0.002 0.000 1.012 94 R CB -0.559 29.739 30.300 -0.002 0.000 0.859 94 R HN 0.060 8.359 8.270 0.047 0.000 0.474 95 K N -2.775 117.572 120.400 -0.088 0.000 2.387 95 K HA 0.007 4.224 4.320 -0.171 0.000 0.197 95 K C 0.891 177.326 176.600 -0.276 0.000 1.127 95 K CA 1.309 57.451 56.287 -0.241 0.000 0.950 95 K CB 1.597 33.844 32.500 -0.423 0.000 1.017 95 K HN -0.603 7.561 8.250 -0.039 0.063 0.519 96 Y N -1.861 118.452 120.300 0.022 0.000 2.457 96 Y HA 0.060 4.630 4.550 0.033 0.000 0.263 96 Y C -0.613 175.318 175.900 0.053 0.000 1.164 96 Y CA 0.033 58.152 58.100 0.031 0.000 1.274 96 Y CB 0.422 38.895 38.460 0.021 0.000 1.097 96 Y HN -0.328 7.898 8.280 0.064 0.091 0.523 97 K N 0.703 121.197 120.400 0.156 0.000 2.489 97 K HA -0.095 4.559 4.320 0.161 -0.237 0.278 97 K C 0.056 176.768 176.600 0.186 0.000 1.000 97 K CA 0.652 57.024 56.287 0.143 0.000 1.012 97 K CB 0.272 32.817 32.500 0.074 0.000 0.903 97 K HN -0.074 8.183 8.250 0.102 0.054 0.485 98 W N 6.416 127.725 121.300 0.016 0.000 2.692 98 W HA -0.288 4.380 4.660 0.014 0.000 0.339 98 W C -1.099 175.423 176.519 0.005 0.000 1.415 98 W CA 0.531 57.881 57.345 0.007 0.000 1.389 98 W CB -0.588 28.866 29.460 -0.010 0.000 1.492 98 W HN 0.061 8.355 8.180 0.329 0.083 0.545 99 Q N 8.124 127.877 119.800 -0.078 0.000 2.462 99 Q HA 0.323 4.419 4.340 -0.407 0.000 0.247 99 Q C -0.917 174.947 176.000 -0.227 0.000 1.044 99 Q CA -2.946 52.709 55.803 -0.246 0.000 0.803 99 Q CB 0.406 29.086 28.738 -0.097 0.000 1.190 99 Q HN -0.267 8.079 8.270 0.127 0.000 0.507 100 P HA 0.053 4.522 4.420 0.081 0.000 0.285 100 P C -1.556 175.697 177.300 -0.077 0.000 1.521 100 P CA 0.722 63.733 63.100 -0.148 0.000 0.792 100 P CB -0.847 30.708 31.700 -0.242 0.000 1.613 101 L N -2.241 118.938 121.223 -0.074 0.000 2.640 101 L HA 0.132 4.446 4.340 -0.043 0.000 0.230 101 L C 0.420 177.282 176.870 -0.012 0.000 1.123 101 L CA -0.549 54.264 54.840 -0.046 0.000 0.900 101 L CB 0.303 42.325 42.059 -0.061 0.000 1.146 101 L HN 0.023 8.055 8.230 -0.088 0.146 0.484 102 E N 0.000 120.206 120.200 0.011 0.000 2.725 102 E HA 0.000 4.358 4.350 0.013 0.000 0.291 102 E CA 0.000 56.414 56.400 0.024 0.000 0.976 102 E CB 0.000 29.721 29.700 0.036 0.000 0.812 102 E HN 0.000 8.311 8.360 0.018 0.060 0.440