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 2dar_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDQD TLVQRAEHIP AGKRTPMCAH CNQVIRGPFL VALGKSWHPE DATA SEQUENCE EFNCAHCKNT MAYIGFVEEK GALYCELCYE KFFASGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -1.194 114.507 115.700 0.001 0.000 2.625 2 S HA 0.242 4.712 4.470 0.001 0.000 0.271 2 S C -1.349 173.251 174.600 0.001 0.000 1.161 2 S CA -0.641 57.560 58.200 0.001 0.000 0.820 2 S CB 1.867 65.067 63.200 0.000 0.000 1.137 2 S HN 0.146 8.456 8.310 0.001 0.000 0.470 3 S N 0.445 116.145 115.700 0.001 0.000 2.593 3 S HA 0.324 4.795 4.470 0.002 0.000 0.297 3 S C 0.040 174.640 174.600 0.001 0.000 1.112 3 S CA -0.397 57.804 58.200 0.001 0.000 1.043 3 S CB 1.372 64.573 63.200 0.001 0.000 1.054 3 S HN 0.033 8.343 8.310 0.001 0.000 0.516 4 G N 0.478 109.279 108.800 0.001 0.000 2.830 4 G HA2 0.042 4.003 3.960 0.001 0.000 0.177 4 G HA3 0.042 4.003 3.960 0.001 0.000 0.177 4 G C -0.748 174.153 174.900 0.002 0.000 1.649 4 G CA 0.109 45.209 45.100 0.001 0.000 0.867 4 G HN -0.127 8.164 8.290 0.002 0.000 0.780 5 S N 1.418 117.120 115.700 0.002 0.000 3.486 5 S HA -0.188 4.284 4.470 0.004 0.000 0.371 5 S C -1.390 173.212 174.600 0.003 0.000 1.001 5 S CA 0.451 58.653 58.200 0.003 0.000 1.164 5 S CB -0.134 63.068 63.200 0.004 0.000 0.911 5 S HN -0.020 8.292 8.310 0.002 0.000 0.472 6 S N -0.984 114.717 115.700 0.002 0.000 2.536 6 S HA 0.268 4.739 4.470 0.002 0.000 0.271 6 S C -1.052 173.548 174.600 -0.000 0.000 1.134 6 S CA -0.547 57.654 58.200 0.001 0.000 0.897 6 S CB 1.610 64.811 63.200 0.001 0.000 1.094 6 S HN -0.444 7.857 8.310 0.001 0.010 0.473 7 G N 3.363 112.163 108.800 -0.001 0.000 2.645 7 G HA2 0.222 4.180 3.960 -0.004 0.000 0.292 7 G HA3 0.222 4.180 3.960 -0.003 0.000 0.292 7 G C -1.788 173.110 174.900 -0.003 0.000 1.415 7 G CA 0.015 45.113 45.100 -0.003 0.000 0.785 7 G HN 0.025 8.315 8.290 0.000 0.000 0.483 8 D N -0.982 119.414 120.400 -0.006 0.000 2.442 8 D HA 0.156 4.793 4.640 -0.004 0.000 0.254 8 D C -0.330 175.965 176.300 -0.008 0.000 1.069 8 D CA -0.665 53.331 54.000 -0.006 0.000 1.017 8 D CB 1.643 42.438 40.800 -0.009 0.000 1.172 8 D HN -0.023 8.342 8.370 -0.008 0.000 0.561 9 Q N 0.898 120.694 119.800 -0.007 0.000 2.286 9 Q HA 0.129 4.465 4.340 -0.006 0.000 0.257 9 Q C -0.594 175.397 176.000 -0.015 0.000 0.941 9 Q CA 0.119 55.917 55.803 -0.007 0.000 0.912 9 Q CB 0.639 29.375 28.738 -0.002 0.000 1.192 9 Q HN 0.165 8.432 8.270 -0.005 0.000 0.410 10 D N 1.846 122.232 120.400 -0.022 0.000 2.592 10 D HA 0.201 4.821 4.640 -0.034 0.000 0.263 10 D C -0.889 175.381 176.300 -0.050 0.000 1.132 10 D CA -0.804 53.174 54.000 -0.037 0.000 0.996 10 D CB 0.724 41.498 40.800 -0.043 0.000 1.442 10 D HN -0.039 8.320 8.370 -0.019 0.000 0.486 11 T N 0.903 115.412 114.554 -0.076 0.000 2.899 11 T HA 0.143 4.435 4.350 -0.097 0.000 0.295 11 T C 0.877 175.487 174.700 -0.150 0.000 1.033 11 T CA 0.019 62.048 62.100 -0.118 0.000 1.084 11 T CB 0.705 69.480 68.868 -0.154 0.000 0.979 11 T HN -0.016 8.179 8.240 -0.075 0.000 0.532 12 L N 2.590 123.696 121.223 -0.196 0.000 2.083 12 L HA -0.175 4.100 4.340 -0.109 0.000 0.209 12 L C 0.642 177.380 176.870 -0.220 0.000 1.083 12 L CA 0.969 55.699 54.840 -0.184 0.000 0.752 12 L CB 0.308 42.245 42.059 -0.203 0.000 0.899 12 L HN 0.117 8.216 8.230 -0.218 0.000 0.433 13 V N 0.296 120.012 119.914 -0.330 0.000 2.810 13 V HA -0.334 3.733 4.120 -0.309 -0.133 0.290 13 V C -0.490 175.442 176.094 -0.270 0.000 1.029 13 V CA 1.443 63.557 62.300 -0.310 0.000 1.219 13 V CB -1.230 30.410 31.823 -0.306 0.000 0.829 13 V HN -0.431 7.492 8.190 -0.426 0.011 0.457 14 Q N 6.648 126.266 119.800 -0.303 0.000 2.166 14 Q HA 0.228 4.434 4.340 -0.223 0.000 0.226 14 Q C -1.272 174.311 176.000 -0.695 0.000 0.989 14 Q CA -1.128 54.479 55.803 -0.326 0.000 0.966 14 Q CB 1.754 30.434 28.738 -0.097 0.000 1.173 14 Q HN -0.010 8.107 8.270 -0.255 0.000 0.509 15 R N -2.672 117.543 120.500 -0.475 0.000 2.855 15 R HA 0.312 4.154 4.340 -0.830 0.000 0.266 15 R C -1.102 175.149 176.300 -0.081 0.000 1.034 15 R CA -1.466 54.365 56.100 -0.448 0.000 0.944 15 R CB 3.146 33.310 30.300 -0.227 0.000 1.219 15 R HN 0.109 8.235 8.270 -0.240 0.000 0.474 16 A N -0.130 122.751 122.820 0.102 0.000 2.330 16 A HA 0.279 4.733 4.320 0.224 0.000 0.327 16 A C -1.486 176.195 177.584 0.163 0.000 1.155 16 A CA -1.532 50.638 52.037 0.222 0.000 0.803 16 A CB 2.304 21.469 19.000 0.275 0.000 1.208 16 A HN 0.361 8.549 8.150 0.064 0.000 0.477 17 E N 2.723 122.996 120.200 0.122 0.000 2.129 17 E HA -0.083 4.308 4.350 0.069 0.000 0.283 17 E C -0.336 176.316 176.600 0.087 0.000 1.080 17 E CA -1.279 55.173 56.400 0.086 0.000 0.867 17 E CB 0.716 30.448 29.700 0.053 0.000 1.056 17 E HN -0.071 8.363 8.360 0.123 0.000 0.404 18 H N 6.705 125.716 119.070 -0.099 0.000 3.145 18 H HA -0.160 4.304 4.556 -0.154 0.000 0.263 18 H C -0.044 175.154 175.328 -0.218 0.000 1.057 18 H CA 0.181 56.138 56.048 -0.151 0.000 1.477 18 H CB -0.089 29.589 29.762 -0.140 0.000 1.529 18 H HN 0.366 8.766 8.280 0.201 0.000 0.508 19 I N 7.312 127.673 120.570 -0.349 0.000 2.331 19 I HA 0.277 4.260 4.170 -0.312 0.000 0.292 19 I C -1.565 174.297 176.117 -0.425 0.000 0.998 19 I CA -4.426 56.564 61.300 -0.516 0.000 1.267 19 I CB 1.050 38.342 38.000 -1.179 0.000 1.386 19 I HN 0.528 8.467 8.210 -0.451 0.000 0.476 20 P HA 0.021 4.371 4.420 -0.116 0.000 0.273 20 P C -1.351 175.866 177.300 -0.139 0.000 1.250 20 P CA -0.957 62.055 63.100 -0.146 0.000 0.793 20 P CB 0.598 32.248 31.700 -0.085 0.000 1.011 21 A N -1.427 121.352 122.820 -0.067 0.000 2.407 21 A HA -0.219 4.091 4.320 -0.016 0.000 0.248 21 A C 1.060 178.638 177.584 -0.010 0.000 1.082 21 A CA 0.323 52.345 52.037 -0.024 0.000 0.785 21 A CB 0.397 19.398 19.000 0.001 0.000 1.020 21 A HN 0.056 8.175 8.150 -0.051 0.000 0.489 22 G N 3.348 112.157 108.800 0.016 0.000 2.498 22 G HA2 -0.507 3.470 3.960 0.028 0.000 0.229 22 G HA3 -0.507 3.459 3.960 0.010 0.000 0.229 22 G C 0.812 175.726 174.900 0.023 0.000 1.156 22 G CA 1.148 46.260 45.100 0.020 0.000 0.680 22 G HN 0.438 8.749 8.290 0.034 0.000 0.512 23 K N 2.331 122.733 120.400 0.002 0.000 2.015 23 K HA -0.315 4.007 4.320 0.004 0.000 0.220 23 K C 0.011 176.644 176.600 0.055 0.000 1.055 23 K CA 1.826 58.116 56.287 0.005 0.000 0.951 23 K CB 0.339 32.811 32.500 -0.047 0.000 0.725 23 K HN -0.341 7.791 8.250 -0.020 0.107 0.449 24 R N -3.831 116.743 120.500 0.124 0.000 2.707 24 R HA 0.180 4.592 4.340 0.120 0.000 0.272 24 R C -2.297 174.179 176.300 0.293 0.000 1.011 24 R CA -0.523 55.702 56.100 0.209 0.000 0.893 24 R CB 2.087 32.558 30.300 0.284 0.000 1.233 24 R HN -0.224 8.108 8.270 0.103 0.000 0.464 25 T N -0.857 113.775 114.554 0.130 0.000 3.466 25 T HA 0.581 5.122 4.350 0.122 -0.119 0.297 25 T C -1.443 173.200 174.700 -0.094 0.000 1.640 25 T CA -3.704 58.427 62.100 0.053 0.000 1.631 25 T CB -0.253 68.637 68.868 0.036 0.000 0.928 25 T HN 0.045 8.331 8.240 0.077 0.000 0.688 26 P HA 0.066 4.337 4.420 -0.247 0.000 0.282 26 P C -1.369 175.718 177.300 -0.356 0.000 1.286 26 P CA -0.636 62.237 63.100 -0.379 0.000 0.777 26 P CB 0.732 32.031 31.700 -0.669 0.000 1.184 27 M N -2.539 116.859 119.600 -0.337 0.000 2.149 27 M HA 0.168 4.504 4.480 -0.240 0.000 0.342 27 M C -0.222 175.852 176.300 -0.376 0.000 1.068 27 M CA -1.589 53.539 55.300 -0.286 0.000 0.991 27 M CB 0.217 32.693 32.600 -0.207 0.000 1.596 27 M HN -0.024 8.068 8.290 -0.331 0.000 0.439 28 C N 3.871 122.949 119.300 -0.371 0.000 2.905 28 C HA -0.176 4.059 4.460 -0.548 -0.104 0.371 28 C C 1.362 176.079 174.990 -0.454 0.000 1.299 28 C CA 1.372 60.133 59.018 -0.429 0.000 2.016 28 C CB 1.261 28.843 27.740 -0.264 0.000 2.596 28 C HN -0.117 7.933 8.230 -0.300 0.000 0.747 29 A N 2.862 125.300 122.820 -0.637 0.000 1.993 29 A HA -0.019 3.951 4.320 -0.582 0.000 0.207 29 A C 0.419 177.775 177.584 -0.379 0.000 1.224 29 A CA 2.068 53.648 52.037 -0.762 0.000 0.749 29 A CB 0.022 17.956 19.000 -1.777 0.000 0.884 29 A HN 0.524 8.288 8.150 -0.642 0.000 0.467 30 H N -0.083 118.844 119.070 -0.238 0.000 2.266 30 H HA -0.140 4.417 4.556 0.002 0.000 0.308 30 H C 1.418 176.742 175.328 -0.007 0.000 1.057 30 H CA 2.212 58.258 56.048 -0.003 0.000 1.330 30 H CB 0.576 30.444 29.762 0.178 0.000 1.400 30 H HN 0.122 8.367 8.280 -0.059 0.000 0.503 31 C N -1.539 117.854 119.300 0.154 0.000 2.464 31 C HA 0.040 4.458 4.460 -0.070 0.000 0.278 31 C C -0.153 174.826 174.990 -0.018 0.000 1.375 31 C CA -0.534 58.529 59.018 0.074 0.000 1.761 31 C CB 0.751 28.637 27.740 0.242 0.000 1.944 31 C HN 0.024 8.479 8.230 0.375 0.000 0.509 32 N N 0.363 119.031 118.700 -0.053 0.000 2.756 32 N HA -0.358 4.448 4.740 -0.167 -0.166 0.248 32 N C -1.982 173.492 175.510 -0.060 0.000 1.062 32 N CA 0.972 53.957 53.050 -0.108 0.000 0.696 32 N CB -0.893 37.522 38.487 -0.120 0.000 0.946 32 N HN 0.065 8.390 8.380 -0.047 0.027 0.548 33 Q N -3.196 116.598 119.800 -0.011 0.000 2.375 33 Q HA 0.170 4.504 4.340 -0.010 0.000 0.271 33 Q C -0.253 175.751 176.000 0.006 0.000 1.074 33 Q CA -1.842 53.977 55.803 0.025 0.000 0.808 33 Q CB 3.844 32.639 28.738 0.095 0.000 1.327 33 Q HN -0.706 7.569 8.270 0.008 0.000 0.441 34 V N 4.826 124.731 119.914 -0.015 0.000 2.681 34 V HA -0.186 4.058 4.120 -0.088 -0.176 0.306 34 V C -0.351 175.755 176.094 0.020 0.000 1.077 34 V CA 1.162 63.443 62.300 -0.032 0.000 1.224 34 V CB 0.642 32.454 31.823 -0.017 0.000 0.879 34 V HN 0.387 8.569 8.190 -0.013 0.000 0.494 35 I N 9.116 129.668 120.570 -0.029 0.000 2.315 35 I HA 0.111 4.398 4.170 0.195 0.000 0.291 35 I C -0.504 175.674 176.117 0.102 0.000 1.006 35 I CA -0.462 60.874 61.300 0.060 0.000 1.265 35 I CB 0.226 38.197 38.000 -0.048 0.000 1.387 35 I HN 0.099 8.244 8.210 -0.107 0.000 0.475 36 R N 6.241 126.814 120.500 0.122 0.000 2.075 36 R HA -0.089 4.297 4.340 0.077 0.000 0.220 36 R C 0.484 176.842 176.300 0.097 0.000 1.118 36 R CA 2.399 58.553 56.100 0.091 0.000 0.986 36 R CB 0.462 30.803 30.300 0.069 0.000 0.884 36 R HN 0.504 8.866 8.270 0.153 0.000 0.439 37 G N -1.600 107.266 108.800 0.110 0.000 2.531 37 G HA2 0.315 4.308 3.960 0.054 0.000 0.253 37 G HA3 0.315 4.321 3.960 0.076 0.000 0.253 37 G C -2.688 172.259 174.900 0.078 0.000 1.439 37 G CA -1.683 43.466 45.100 0.081 0.000 1.056 37 G HN -0.179 8.190 8.290 0.131 0.000 0.555 38 P HA 0.008 4.419 4.420 -0.206 -0.115 0.271 38 P C -1.700 175.570 177.300 -0.049 0.000 1.216 38 P CA 0.060 63.100 63.100 -0.100 0.000 0.771 38 P CB 0.688 32.325 31.700 -0.106 0.000 0.864 39 F N -1.382 118.513 119.950 -0.092 0.000 2.654 39 F HA 0.427 4.880 4.527 -0.124 0.000 0.334 39 F C -2.629 173.070 175.800 -0.169 0.000 1.078 39 F CA -3.047 54.873 58.000 -0.133 0.000 0.986 39 F CB 2.430 41.339 39.000 -0.151 0.000 1.362 39 F HN -0.434 7.416 8.300 -0.750 0.000 0.498 40 L N -2.394 118.958 121.223 0.214 0.000 2.325 40 L HA 0.463 4.927 4.340 -0.049 -0.153 0.281 40 L C -1.189 175.837 176.870 0.260 0.000 1.004 40 L CA -1.206 53.661 54.840 0.045 0.000 0.823 40 L CB 1.302 43.212 42.059 -0.249 0.000 1.236 40 L HN 0.190 8.565 8.230 0.241 0.000 0.415 41 V N 4.782 124.859 119.914 0.271 0.000 2.350 41 V HA 0.733 5.224 4.120 0.296 -0.194 0.276 41 V C -2.236 173.973 176.094 0.191 0.000 1.028 41 V CA -2.093 60.374 62.300 0.279 0.000 0.860 41 V CB 1.867 33.877 31.823 0.313 0.000 0.990 41 V HN -0.355 7.943 8.190 0.179 0.000 0.453 42 A N 8.070 131.022 122.820 0.220 0.000 2.606 42 A HA 0.484 4.924 4.320 0.200 0.000 0.293 42 A C -1.680 176.053 177.584 0.248 0.000 1.082 42 A CA -0.994 51.157 52.037 0.190 0.000 0.685 42 A CB 3.607 22.686 19.000 0.132 0.000 1.284 42 A HN 0.926 9.287 8.150 0.353 0.000 0.408 43 L N -1.699 119.645 121.223 0.201 0.000 4.001 43 L HA -0.344 4.093 4.340 0.161 0.000 0.413 43 L C 0.568 177.551 176.870 0.189 0.000 1.185 43 L CA 0.954 55.910 54.840 0.192 0.000 0.963 43 L CB -2.086 40.092 42.059 0.198 0.000 1.976 43 L HN 1.175 9.530 8.230 0.208 0.000 0.939 44 G N -5.796 103.097 108.800 0.156 0.000 2.198 44 G HA2 -0.462 3.547 3.960 0.082 0.000 0.257 44 G HA3 -0.462 3.545 3.960 0.079 0.000 0.257 44 G C -0.940 174.002 174.900 0.070 0.000 1.042 44 G CA 0.090 45.249 45.100 0.099 0.000 0.791 44 G HN 0.089 8.440 8.290 0.159 0.034 0.502 45 K N -2.159 118.312 120.400 0.119 0.000 2.615 45 K HA 0.217 4.457 4.320 -0.133 0.000 0.291 45 K C -2.044 174.525 176.600 -0.052 0.000 1.017 45 K CA -1.134 55.123 56.287 -0.050 0.000 0.882 45 K CB 4.037 36.425 32.500 -0.186 0.000 1.522 45 K HN -0.482 7.792 8.250 0.215 0.105 0.412 46 S N -0.815 114.631 115.700 -0.424 0.000 2.638 46 S HA 0.896 5.567 4.470 0.015 -0.192 0.298 46 S C -1.182 173.003 174.600 -0.691 0.000 1.111 46 S CA -1.507 56.462 58.200 -0.385 0.000 1.027 46 S CB 2.157 64.924 63.200 -0.721 0.000 1.064 46 S HN 0.255 8.246 8.310 -0.532 0.000 0.525 47 W N -3.833 117.282 121.300 -0.309 0.000 3.074 47 W HA 0.370 4.897 4.660 -0.220 0.000 0.332 47 W C -0.867 175.512 176.519 -0.233 0.000 1.253 47 W CA -0.780 56.400 57.345 -0.276 0.000 1.180 47 W CB 2.842 32.081 29.460 -0.368 0.000 1.445 47 W HN 0.249 8.495 8.180 0.111 0.000 0.573 48 H N 1.291 120.481 119.070 0.199 0.000 2.548 48 H HA 0.373 4.997 4.556 0.113 0.000 0.331 48 H C -0.508 174.900 175.328 0.134 0.000 1.093 48 H CA -1.211 54.917 56.048 0.132 0.000 1.367 48 H CB 1.727 31.553 29.762 0.107 0.000 1.455 48 H HN 0.193 8.670 8.280 0.328 0.000 0.519 49 P HA -0.046 4.454 4.420 0.134 0.000 0.239 49 P C -0.705 176.688 177.300 0.154 0.000 1.184 49 P CA 1.103 64.281 63.100 0.129 0.000 0.760 49 P CB 0.429 32.138 31.700 0.015 0.000 0.884 50 E N -3.442 116.856 120.200 0.164 0.000 2.372 50 E HA -0.008 4.399 4.350 0.094 0.000 0.201 50 E C 0.427 177.079 176.600 0.087 0.000 0.938 50 E CA 1.227 57.686 56.400 0.099 0.000 0.944 50 E CB 0.055 29.779 29.700 0.039 0.000 0.937 50 E HN 0.251 8.637 8.360 0.221 0.106 0.495 51 E N -1.166 119.110 120.200 0.127 0.000 2.162 51 E HA -0.048 4.294 4.350 -0.014 0.000 0.193 51 E C 0.346 177.010 176.600 0.107 0.000 0.953 51 E CA 0.251 56.681 56.400 0.050 0.000 0.849 51 E CB 0.987 30.672 29.700 -0.025 0.000 0.810 51 E HN -0.721 7.662 8.360 0.206 0.101 0.470 52 F N 3.047 123.016 119.950 0.031 0.000 2.327 52 F HA -0.310 4.182 4.527 -0.058 0.000 0.340 52 F C -1.848 173.923 175.800 -0.048 0.000 1.125 52 F CA 1.457 59.440 58.000 -0.028 0.000 0.910 52 F CB -1.000 37.982 39.000 -0.029 0.000 0.934 52 F HN -0.187 8.344 8.300 0.385 0.000 0.548 53 N N 5.403 123.933 118.700 -0.284 0.000 2.455 53 N HA 0.470 5.246 4.740 -0.256 -0.189 0.278 53 N C -1.047 174.267 175.510 -0.328 0.000 1.291 53 N CA -1.346 51.548 53.050 -0.260 0.000 0.780 53 N CB 3.955 42.381 38.487 -0.102 0.000 1.520 53 N HN -0.784 7.461 8.380 -0.225 0.000 0.486 54 C N -0.584 118.586 119.300 -0.216 0.000 2.820 54 C HA -0.155 4.147 4.460 -0.264 0.000 0.359 54 C C 1.257 176.176 174.990 -0.118 0.000 1.357 54 C CA 1.196 60.117 59.018 -0.163 0.000 2.197 54 C CB 0.976 28.709 27.740 -0.012 0.000 2.569 54 C HN 0.203 8.323 8.230 -0.146 0.023 0.753 55 A N 2.017 124.767 122.820 -0.116 0.000 2.115 55 A HA 0.003 4.276 4.320 -0.078 0.000 0.211 55 A C -0.305 177.329 177.584 0.082 0.000 1.169 55 A CA 2.164 54.152 52.037 -0.083 0.000 0.787 55 A CB 0.053 18.902 19.000 -0.251 0.000 0.858 55 A HN 0.444 8.505 8.150 -0.149 0.000 0.474 56 H N -1.717 117.413 119.070 0.101 0.000 2.367 56 H HA 0.046 4.678 4.556 0.127 0.000 0.304 56 H C 0.781 176.184 175.328 0.124 0.000 1.023 56 H CA 0.538 56.686 56.048 0.166 0.000 1.342 56 H CB 1.631 31.578 29.762 0.309 0.000 1.486 56 H HN -0.058 8.388 8.280 0.277 0.000 0.596 57 C N -2.454 117.091 119.300 0.408 0.000 2.576 57 C HA 0.141 4.793 4.460 0.320 0.000 0.267 57 C C -0.629 174.439 174.990 0.130 0.000 1.364 57 C CA -1.084 58.088 59.018 0.257 0.000 1.723 57 C CB 1.346 29.182 27.740 0.159 0.000 1.778 57 C HN 0.031 8.484 8.230 0.373 0.000 0.572 58 K N -2.575 117.880 120.400 0.092 0.000 3.415 58 K HA -0.450 4.071 4.320 -0.014 -0.209 0.271 58 K C -0.934 175.676 176.600 0.016 0.000 0.876 58 K CA 1.252 57.554 56.287 0.025 0.000 0.670 58 K CB -2.674 29.841 32.500 0.025 0.000 1.510 58 K HN -0.046 8.279 8.250 0.121 -0.002 0.455 59 N N -2.362 116.345 118.700 0.011 0.000 2.459 59 N HA 0.117 4.873 4.740 0.026 0.000 0.288 59 N C -0.760 174.747 175.510 -0.005 0.000 1.186 59 N CA -1.610 51.451 53.050 0.018 0.000 0.917 59 N CB 3.177 41.686 38.487 0.037 0.000 1.219 59 N HN -0.917 7.499 8.380 0.011 -0.030 0.525 60 T N 1.565 116.143 114.554 0.039 0.000 2.793 60 T HA -0.103 4.559 4.350 0.048 -0.284 0.289 60 T C 0.129 174.878 174.700 0.082 0.000 0.956 60 T CA 1.384 63.529 62.100 0.076 0.000 1.177 60 T CB -0.384 68.578 68.868 0.155 0.000 0.897 60 T HN 0.285 8.557 8.240 0.053 0.000 0.533 61 M N 9.038 128.638 119.600 -0.001 0.000 2.866 61 M HA 0.146 4.687 4.480 0.102 0.000 0.319 61 M C -0.899 175.592 176.300 0.320 0.000 1.244 61 M CA -0.657 54.663 55.300 0.033 0.000 0.974 61 M CB -0.892 31.509 32.600 -0.332 0.000 1.291 61 M HN -0.307 7.930 8.290 -0.087 0.000 0.513 62 A N -0.511 122.507 122.820 0.330 0.000 1.862 62 A HA -0.112 4.493 4.320 0.474 0.000 0.211 62 A C 2.031 179.731 177.584 0.193 0.000 1.220 62 A CA 2.127 54.361 52.037 0.329 0.000 0.616 62 A CB 0.345 19.428 19.000 0.140 0.000 0.878 62 A HN -0.652 7.587 8.150 0.290 0.084 0.453 63 Y N -2.051 118.357 120.300 0.180 0.000 2.153 63 Y HA -0.264 4.269 4.550 -0.028 0.000 0.289 63 Y C 1.256 177.162 175.900 0.009 0.000 1.119 63 Y CA 1.761 59.886 58.100 0.042 0.000 1.116 63 Y CB -0.062 38.408 38.460 0.017 0.000 1.004 63 Y HN -0.208 8.357 8.280 0.476 0.000 0.501 64 I N -5.493 115.201 120.570 0.207 0.000 3.381 64 I HA -0.127 4.125 4.170 0.040 -0.058 0.275 64 I C 0.642 176.752 176.117 -0.010 0.000 1.252 64 I CA 0.200 61.545 61.300 0.074 0.000 1.292 64 I CB 0.535 38.577 38.000 0.070 0.000 1.396 64 I HN -0.464 7.916 8.210 0.283 0.000 0.637 65 G N -1.564 107.170 108.800 -0.109 0.000 2.531 65 G HA2 0.626 4.325 3.960 -0.549 0.000 0.281 65 G HA3 0.626 4.390 3.960 -0.327 0.000 0.281 65 G C -1.962 172.807 174.900 -0.218 0.000 1.382 65 G CA -1.235 43.665 45.100 -0.333 0.000 1.045 65 G HN -0.443 8.060 8.290 -0.075 -0.257 0.533 66 F N -7.637 112.286 119.950 -0.044 0.000 2.725 66 F HA 0.584 5.193 4.527 -0.030 -0.100 0.309 66 F C -2.614 173.150 175.800 -0.059 0.000 1.132 66 F CA -1.624 56.345 58.000 -0.052 0.000 0.957 66 F CB 2.109 41.053 39.000 -0.094 0.000 1.286 66 F HN -0.289 7.588 8.300 -0.705 0.000 0.440 67 V N -0.685 119.401 119.914 0.286 0.000 2.531 67 V HA 0.266 4.480 4.120 0.157 0.000 0.301 67 V C -1.783 174.449 176.094 0.230 0.000 1.034 67 V CA -1.703 60.706 62.300 0.182 0.000 0.865 67 V CB 4.195 36.023 31.823 0.008 0.000 0.995 67 V HN 0.547 8.862 8.190 0.300 0.055 0.424 68 E N 9.328 129.637 120.200 0.181 0.000 2.301 68 E HA 0.130 4.753 4.350 0.076 -0.227 0.275 68 E C -1.124 175.609 176.600 0.221 0.000 1.030 68 E CA -1.145 55.340 56.400 0.141 0.000 0.852 68 E CB 1.174 30.935 29.700 0.101 0.000 1.060 68 E HN 0.326 8.789 8.360 0.173 0.000 0.401 69 E N 6.788 127.132 120.200 0.241 0.000 2.404 69 E HA 0.010 4.512 4.350 0.254 0.000 0.298 69 E C -1.167 175.566 176.600 0.221 0.000 0.908 69 E CA 0.041 56.620 56.400 0.299 0.000 0.808 69 E CB 1.349 31.343 29.700 0.489 0.000 1.380 69 E HN -0.090 8.445 8.360 0.165 -0.076 0.392 70 K N 5.928 126.421 120.400 0.154 0.000 3.077 70 K HA -0.302 4.074 4.320 0.094 0.000 0.264 70 K C -0.233 176.422 176.600 0.092 0.000 1.008 70 K CA 0.551 56.905 56.287 0.112 0.000 0.740 70 K CB -2.114 30.450 32.500 0.106 0.000 1.273 70 K HN 0.755 9.208 8.250 0.149 -0.113 0.477 71 G N -3.775 105.074 108.800 0.082 0.000 2.341 71 G HA2 -0.324 3.673 3.960 0.062 0.000 0.278 71 G HA3 -0.324 3.671 3.960 0.058 0.000 0.278 71 G C -1.307 173.600 174.900 0.013 0.000 1.111 71 G CA -0.056 45.078 45.100 0.057 0.000 0.982 71 G HN 0.029 8.367 8.290 0.092 0.007 0.502 72 A N -1.139 121.661 122.820 -0.033 0.000 2.480 72 A HA 0.200 4.376 4.320 -0.239 0.000 0.289 72 A C -2.051 175.288 177.584 -0.409 0.000 1.044 72 A CA -0.261 51.632 52.037 -0.240 0.000 0.761 72 A CB 2.311 21.180 19.000 -0.218 0.000 1.289 72 A HN -0.467 7.692 8.150 0.016 0.000 0.401 73 L N 3.798 124.721 121.223 -0.500 0.000 2.264 73 L HA 0.299 4.697 4.340 -0.217 -0.188 0.289 73 L C -1.061 175.524 176.870 -0.475 0.000 1.044 73 L CA -0.929 53.664 54.840 -0.412 0.000 0.807 73 L CB 0.687 42.444 42.059 -0.504 0.000 1.192 73 L HN 0.204 8.162 8.230 -0.454 0.000 0.425 74 Y N 1.118 121.477 120.300 0.099 0.000 2.328 74 Y HA 0.478 5.105 4.550 0.128 0.000 0.336 74 Y C 1.018 177.011 175.900 0.155 0.000 0.960 74 Y CA -2.151 56.042 58.100 0.155 0.000 1.134 74 Y CB 1.697 40.311 38.460 0.255 0.000 1.166 74 Y HN 0.685 8.989 8.280 0.154 0.069 0.464 75 C N 2.140 121.590 119.300 0.249 0.000 2.679 75 C HA 0.267 5.033 4.460 0.158 -0.212 0.417 75 C C 1.709 176.788 174.990 0.147 0.000 1.302 75 C CA -2.236 56.879 59.018 0.162 0.000 1.973 75 C CB 1.067 28.870 27.740 0.104 0.000 2.715 75 C HN 0.314 8.680 8.230 0.226 0.000 0.628 76 E N 4.663 124.895 120.200 0.053 0.000 2.164 76 E HA -0.488 3.846 4.350 -0.027 0.000 0.206 76 E C 1.542 178.186 176.600 0.073 0.000 1.032 76 E CA 3.068 59.477 56.400 0.015 0.000 0.832 76 E CB -0.767 28.905 29.700 -0.047 0.000 0.742 76 E HN 0.319 8.689 8.360 0.018 0.000 0.460 77 L N -1.721 119.531 121.223 0.049 0.000 1.955 77 L HA -0.319 4.017 4.340 -0.007 0.000 0.213 77 L C 2.255 179.117 176.870 -0.012 0.000 1.072 77 L CA 2.843 57.689 54.840 0.010 0.000 0.755 77 L CB -0.448 41.608 42.059 -0.005 0.000 0.888 77 L HN -0.484 7.758 8.230 0.044 0.014 0.432 78 C N -2.120 117.210 119.300 0.050 0.000 2.398 78 C HA -0.416 3.884 4.460 -0.267 0.000 0.276 78 C C 2.081 177.152 174.990 0.135 0.000 1.222 78 C CA 4.449 63.497 59.018 0.051 0.000 1.746 78 C CB -1.978 25.991 27.740 0.383 0.000 2.039 78 C HN -0.714 7.576 8.230 0.101 0.000 0.470 79 Y N 0.699 121.092 120.300 0.155 0.000 2.030 79 Y HA -0.564 4.243 4.550 0.428 0.000 0.274 79 Y C 1.691 177.674 175.900 0.138 0.000 1.153 79 Y CA 3.705 61.908 58.100 0.172 0.000 1.115 79 Y CB -0.202 38.206 38.460 -0.086 0.000 0.969 79 Y HN 0.122 8.624 8.280 0.371 0.000 0.488 80 E N -2.456 117.967 120.200 0.371 0.000 2.273 80 E HA -0.467 4.074 4.350 0.317 0.000 0.198 80 E C 1.791 178.389 176.600 -0.003 0.000 1.002 80 E CA 2.809 59.334 56.400 0.208 0.000 0.828 80 E CB -0.446 29.326 29.700 0.121 0.000 0.747 80 E HN 0.039 8.625 8.360 0.375 0.000 0.491 81 K N -3.022 117.282 120.400 -0.159 0.000 2.044 81 K HA -0.188 3.975 4.320 -0.261 0.000 0.204 81 K C 2.288 178.631 176.600 -0.427 0.000 1.049 81 K CA 3.067 59.115 56.287 -0.397 0.000 0.945 81 K CB 0.275 32.340 32.500 -0.726 0.000 0.724 81 K HN -0.577 7.430 8.250 -0.126 0.167 0.440 82 F N -2.010 117.894 119.950 -0.077 0.000 2.164 82 F HA -0.087 4.354 4.527 -0.143 0.000 0.287 82 F C 2.116 177.782 175.800 -0.223 0.000 1.086 82 F CA 2.533 60.440 58.000 -0.156 0.000 1.249 82 F CB -0.107 38.767 39.000 -0.211 0.000 1.059 82 F HN -0.133 7.880 8.300 -0.360 0.071 0.490 83 F N -2.028 117.745 119.950 -0.295 0.000 2.010 83 F HA -0.406 3.901 4.527 -0.366 0.000 0.296 83 F C 1.443 177.097 175.800 -0.243 0.000 1.146 83 F CA 3.072 60.770 58.000 -0.505 0.000 1.181 83 F CB -0.036 38.029 39.000 -1.558 0.000 0.965 83 F HN -0.036 8.288 8.300 0.187 0.088 0.480 84 A N -1.908 120.944 122.820 0.054 0.000 3.026 84 A HA -0.003 4.365 4.320 0.081 0.000 0.272 84 A C -0.935 176.655 177.584 0.010 0.000 1.782 84 A CA -0.761 51.320 52.037 0.074 0.000 1.451 84 A CB -1.899 17.181 19.000 0.133 0.000 1.081 84 A HN -0.514 7.669 8.150 0.056 0.000 0.611 85 S N 3.553 119.245 115.700 -0.014 0.000 3.024 85 S HA -0.093 4.350 4.470 -0.044 0.000 0.316 85 S C 0.607 175.197 174.600 -0.018 0.000 1.197 85 S CA 0.305 58.487 58.200 -0.029 0.000 1.097 85 S CB -0.296 62.883 63.200 -0.035 0.000 1.471 85 S HN -0.338 7.922 8.310 -0.017 0.040 0.543 86 G N 4.277 113.066 108.800 -0.018 0.000 2.553 86 G HA2 0.227 4.184 3.960 -0.004 0.000 0.278 86 G HA3 0.227 4.180 3.960 -0.012 0.000 0.278 86 G C -2.292 172.599 174.900 -0.016 0.000 1.349 86 G CA -1.380 43.712 45.100 -0.012 0.000 1.037 86 G HN -0.510 7.763 8.290 -0.027 0.000 0.508 87 P HA 0.063 4.476 4.420 -0.011 0.000 0.271 87 P C -0.922 176.368 177.300 -0.015 0.000 1.216 87 P CA 0.119 63.212 63.100 -0.012 0.000 0.771 87 P CB 0.668 32.362 31.700 -0.009 0.000 0.864 88 S N 2.212 117.903 115.700 -0.015 0.000 2.438 88 S HA 0.157 4.615 4.470 -0.019 0.000 0.316 88 S C 0.334 174.927 174.600 -0.012 0.000 1.084 88 S CA -0.727 57.464 58.200 -0.016 0.000 1.107 88 S CB 1.449 64.639 63.200 -0.016 0.000 0.981 88 S HN -0.010 8.293 8.310 -0.013 0.000 0.466 89 S N 4.855 120.548 115.700 -0.012 0.000 2.374 89 S HA -0.160 4.305 4.470 -0.009 0.000 0.227 89 S C 0.826 175.421 174.600 -0.008 0.000 1.037 89 S CA 1.201 59.395 58.200 -0.010 0.000 1.024 89 S CB 0.503 63.697 63.200 -0.010 0.000 0.861 89 S HN 0.414 8.715 8.310 -0.014 0.000 0.456 90 G N 0.000 108.795 108.800 -0.008 0.000 5.446 90 G HA2 0.000 nan 3.960 nan 0.000 0.244 90 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 90 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 90 G HN 0.000 8.278 8.290 -0.010 0.006 0.925