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 1f2r_1_I DATA FIRST_RESID 1 DATA SEQUENCE MELSRGASAP DPDDVRPLKP CLLRRNHSRD QHGVAASSLE ELRSKACELL DATA SEQUENCE AIDKSLTPIT LVLAEDGTIV DDDDYFLCLP SNTKFVALAC NEKWTYNDSD 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 E N 0.417 120.615 120.200 -0.003 0.000 2.331 2 E HA -0.228 4.119 4.350 -0.003 0.000 0.199 2 E C -0.005 176.593 176.600 -0.003 0.000 1.008 2 E CA 0.735 57.133 56.400 -0.003 0.000 0.843 2 E CB -0.655 29.043 29.700 -0.003 0.000 0.761 2 E HN 0.061 8.419 8.360 -0.003 0.000 0.507 3 L N 1.869 123.090 121.223 -0.003 0.000 2.667 3 L HA -0.168 4.171 4.340 -0.003 0.000 0.278 3 L C -0.999 175.869 176.870 -0.003 0.000 1.217 3 L CA -0.264 54.575 54.840 -0.003 0.000 0.935 3 L CB 0.650 42.708 42.059 -0.003 0.000 1.193 3 L HN -0.467 7.708 8.230 -0.003 0.054 0.493 4 S N 3.708 119.406 115.700 -0.003 0.000 2.752 4 S HA -0.240 4.228 4.470 -0.004 0.000 0.329 4 S C -0.050 174.547 174.600 -0.004 0.000 1.204 4 S CA 1.050 59.248 58.200 -0.003 0.000 1.252 4 S CB 0.174 63.372 63.200 -0.003 0.000 1.053 4 S HN 0.277 8.585 8.310 -0.003 0.000 0.533 5 R N 6.640 127.138 120.500 -0.005 0.000 2.443 5 R HA 0.206 4.543 4.340 -0.005 0.000 0.287 5 R C -0.484 175.813 176.300 -0.006 0.000 1.425 5 R CA -0.462 55.635 56.100 -0.005 0.000 1.300 5 R CB 0.120 30.417 30.300 -0.005 0.000 1.129 5 R HN -0.153 8.114 8.270 -0.005 0.000 0.577 6 G N 0.482 109.278 108.800 -0.006 0.000 3.342 6 G HA2 0.137 4.093 3.960 -0.007 0.000 0.252 6 G HA3 0.137 4.093 3.960 -0.006 0.000 0.252 6 G C -1.111 173.785 174.900 -0.006 0.000 1.011 6 G CA 0.431 45.527 45.100 -0.006 0.000 0.869 6 G HN 0.494 8.782 8.290 -0.005 0.000 0.514 7 A N -1.345 121.472 122.820 -0.006 0.000 2.166 7 A HA -0.084 4.233 4.320 -0.006 0.000 0.178 7 A C -1.085 176.496 177.584 -0.004 0.000 2.314 7 A CA 0.206 52.239 52.037 -0.005 0.000 1.535 7 A CB 0.099 19.096 19.000 -0.005 0.000 1.347 7 A HN -0.073 8.074 8.150 -0.005 0.000 0.351 8 S N 0.465 116.163 115.700 -0.004 0.000 2.632 8 S HA 0.163 4.631 4.470 -0.003 0.000 0.267 8 S C -0.621 173.978 174.600 -0.003 0.000 1.276 8 S CA -0.399 57.799 58.200 -0.003 0.000 0.998 8 S CB 1.059 64.257 63.200 -0.003 0.000 0.953 8 S HN -0.288 8.020 8.310 -0.004 0.000 0.547 9 A N 1.274 124.092 122.820 -0.002 0.000 2.507 9 A HA -0.219 4.100 4.320 -0.002 0.000 0.684 9 A C -1.345 176.237 177.584 -0.003 0.000 0.218 9 A CA -0.327 51.709 52.037 -0.002 0.000 0.164 9 A CB -1.486 17.513 19.000 -0.002 0.000 3.954 9 A HN 0.274 8.423 8.150 -0.002 0.000 0.547 10 P HA -0.070 4.348 4.420 -0.003 0.000 0.310 10 P C -0.819 176.479 177.300 -0.004 0.000 1.309 10 P CA -0.718 62.380 63.100 -0.003 0.000 0.753 10 P CB 0.307 32.006 31.700 -0.001 0.000 1.491 11 D N -2.711 117.686 120.400 -0.004 0.000 2.802 11 D HA -0.209 4.428 4.640 -0.006 0.000 0.229 11 D C -1.575 174.721 176.300 -0.007 0.000 1.203 11 D CA -0.097 53.900 54.000 -0.005 0.000 0.712 11 D CB -0.466 40.331 40.800 -0.004 0.000 0.973 11 D HN 0.035 8.404 8.370 -0.003 0.000 0.407 12 P HA -0.008 4.407 4.420 -0.008 0.000 0.271 12 P C -0.602 176.691 177.300 -0.012 0.000 1.233 12 P CA -0.502 62.592 63.100 -0.010 0.000 0.789 12 P CB 0.670 32.363 31.700 -0.011 0.000 0.951 13 D N -2.447 117.945 120.400 -0.013 0.000 2.323 13 D HA -0.122 4.510 4.640 -0.014 0.000 0.209 13 D C -0.229 176.059 176.300 -0.020 0.000 0.973 13 D CA 1.578 55.569 54.000 -0.015 0.000 0.874 13 D CB 0.113 40.906 40.800 -0.013 0.000 0.930 13 D HN 0.239 8.602 8.370 -0.012 0.000 0.521 14 D N -2.343 118.044 120.400 -0.021 0.000 2.370 14 D HA 0.055 4.677 4.640 -0.030 0.000 0.230 14 D C 0.195 176.476 176.300 -0.033 0.000 1.143 14 D CA 0.023 54.006 54.000 -0.027 0.000 0.834 14 D CB -0.413 40.372 40.800 -0.024 0.000 0.944 14 D HN 0.096 8.420 8.370 -0.018 0.036 0.504 15 V N -3.206 116.691 119.914 -0.029 0.000 2.055 15 V HA 0.025 4.126 4.120 -0.033 0.000 0.248 15 V C -0.785 175.285 176.094 -0.042 0.000 1.476 15 V CA -0.377 61.904 62.300 -0.031 0.000 1.417 15 V CB -1.157 30.653 31.823 -0.021 0.000 1.465 15 V HN -0.870 7.205 8.190 -0.024 0.101 0.502 16 R N 1.818 122.282 120.500 -0.059 0.000 3.144 16 R HA -0.224 4.053 4.340 -0.106 0.000 0.255 16 R C -2.089 174.175 176.300 -0.059 0.000 0.949 16 R CA 0.062 56.115 56.100 -0.079 0.000 0.649 16 R CB -1.412 28.841 30.300 -0.078 0.000 1.229 16 R HN 0.003 8.190 8.270 -0.061 0.047 0.440 17 P HA -0.088 4.312 4.420 -0.033 0.000 0.238 17 P C -1.081 176.193 177.300 -0.043 0.000 1.649 17 P CA -0.212 62.864 63.100 -0.041 0.000 0.960 17 P CB -1.610 30.067 31.700 -0.039 0.000 1.911 18 L N -2.433 118.764 121.223 -0.042 0.000 2.826 18 L HA -0.407 3.915 4.340 -0.030 0.000 0.520 18 L C -0.520 176.318 176.870 -0.053 0.000 1.002 18 L CA 0.874 55.691 54.840 -0.038 0.000 1.275 18 L CB -0.278 41.764 42.059 -0.028 0.000 1.319 18 L HN 0.459 8.586 8.230 -0.041 0.079 0.648 19 K N 6.219 126.584 120.400 -0.058 0.000 2.419 19 K HA 0.456 4.727 4.320 -0.083 0.000 0.244 19 K C -2.106 174.448 176.600 -0.078 0.000 1.045 19 K CA -3.208 53.032 56.287 -0.079 0.000 1.004 19 K CB 1.267 33.701 32.500 -0.110 0.000 1.376 19 K HN 0.005 8.068 8.250 -0.041 0.163 0.460 20 P HA -0.049 4.528 4.420 -0.061 -0.193 0.258 20 P C -0.947 176.282 177.300 -0.119 0.000 1.563 20 P CA -0.554 62.502 63.100 -0.074 0.000 1.241 20 P CB -1.123 30.545 31.700 -0.053 0.000 1.811 21 C N 2.282 121.471 119.300 -0.185 0.000 2.422 21 C HA -0.114 4.158 4.460 -0.314 0.000 0.364 21 C C -1.052 173.816 174.990 -0.204 0.000 1.251 21 C CA 0.336 59.153 59.018 -0.336 0.000 2.441 21 C CB 2.591 29.899 27.740 -0.719 0.000 2.393 21 C HN 0.293 8.413 8.230 -0.158 0.015 0.606 22 L N 2.245 123.372 121.223 -0.159 0.000 2.272 22 L HA 0.444 4.995 4.340 -0.016 -0.221 0.284 22 L C -0.839 176.059 176.870 0.046 0.000 1.045 22 L CA -1.189 53.633 54.840 -0.031 0.000 0.842 22 L CB -0.410 41.642 42.059 -0.011 0.000 1.224 22 L HN 0.598 8.709 8.230 -0.199 0.000 0.430 23 L N 4.602 125.876 121.223 0.085 0.000 2.397 23 L HA 0.486 5.112 4.340 0.176 -0.180 0.271 23 L C -0.767 176.229 176.870 0.210 0.000 1.148 23 L CA -0.331 54.596 54.840 0.146 0.000 0.825 23 L CB 0.644 42.762 42.059 0.098 0.000 1.117 23 L HN 0.154 8.429 8.230 0.076 0.000 0.456 24 R N 2.160 122.754 120.500 0.157 0.000 2.604 24 R HA 0.537 5.194 4.340 0.241 -0.173 0.281 24 R C -2.216 174.140 176.300 0.094 0.000 1.020 24 R CA -2.012 54.177 56.100 0.149 0.000 0.899 24 R CB 4.149 34.498 30.300 0.081 0.000 1.205 24 R HN 0.533 8.878 8.270 0.124 0.000 0.450 25 R N 5.131 125.695 120.500 0.107 0.000 2.295 25 R HA 0.289 4.648 4.340 0.032 0.000 0.324 25 R C -1.179 175.165 176.300 0.074 0.000 0.968 25 R CA -1.326 54.812 56.100 0.063 0.000 0.837 25 R CB 1.673 32.006 30.300 0.056 0.000 1.133 25 R HN 0.386 8.754 8.270 0.164 0.000 0.450 26 N N 5.820 124.556 118.700 0.060 0.000 2.207 26 N HA -0.354 4.427 4.740 0.069 0.000 0.220 26 N C -0.518 175.108 175.510 0.193 0.000 1.303 26 N CA 1.961 55.069 53.050 0.096 0.000 0.875 26 N CB 0.422 38.965 38.487 0.093 0.000 1.094 26 N HN 0.434 8.832 8.380 0.030 0.000 0.435 27 H N -4.627 114.454 119.070 0.018 0.000 3.395 27 H HA -0.303 4.265 4.556 0.018 0.000 0.222 27 H C -1.064 174.277 175.328 0.022 0.000 1.099 27 H CA 1.743 57.803 56.048 0.019 0.000 1.182 27 H CB -0.555 29.219 29.762 0.019 0.000 1.188 27 H HN 0.296 8.646 8.280 0.118 0.000 0.317 28 S N -1.844 113.911 115.700 0.092 0.000 2.387 28 S HA 0.099 4.598 4.470 0.048 0.000 0.211 28 S C -1.069 173.561 174.600 0.050 0.000 1.055 28 S CA -0.114 58.128 58.200 0.071 0.000 1.133 28 S CB 1.145 64.408 63.200 0.106 0.000 1.235 28 S HN -0.527 7.760 8.310 0.088 0.077 0.425 29 R N 4.651 125.161 120.500 0.016 0.000 3.491 29 R HA -0.164 4.179 4.340 0.005 0.000 0.186 29 R C -0.940 175.350 176.300 -0.016 0.000 1.737 29 R CA 0.413 56.513 56.100 0.000 0.000 1.218 29 R CB -1.445 28.848 30.300 -0.013 0.000 1.301 29 R HN 0.393 8.666 8.270 0.004 0.000 0.703 30 D N 1.433 121.825 120.400 -0.014 0.000 2.575 30 D HA 0.226 4.780 4.640 -0.144 0.000 0.250 30 D C -2.060 174.069 176.300 -0.285 0.000 1.279 30 D CA -0.059 53.866 54.000 -0.124 0.000 0.925 30 D CB 3.213 43.992 40.800 -0.034 0.000 1.261 30 D HN 0.347 8.693 8.370 0.031 0.043 0.567 31 Q N 2.203 121.802 119.800 -0.334 0.000 2.227 31 Q HA 0.480 4.969 4.340 -0.083 -0.199 0.245 31 Q C -0.568 175.077 176.000 -0.591 0.000 0.926 31 Q CA -0.497 55.138 55.803 -0.280 0.000 0.895 31 Q CB 2.461 31.129 28.738 -0.118 0.000 1.230 31 Q HN 0.330 8.449 8.270 -0.250 0.000 0.450 32 H N 1.900 120.966 119.070 -0.006 0.000 2.744 32 H HA 0.280 4.829 4.556 -0.011 0.000 0.339 32 H C -0.624 174.688 175.328 -0.026 0.000 1.004 32 H CA -1.189 54.852 56.048 -0.013 0.000 1.257 32 H CB 3.551 33.307 29.762 -0.010 0.000 1.552 32 H HN 0.423 8.846 8.280 0.120 -0.071 0.522 33 G N 1.956 110.786 108.800 0.049 0.000 2.356 33 G HA2 0.046 4.138 3.960 -0.014 0.000 0.273 33 G HA3 0.046 4.002 3.960 -0.005 0.000 0.273 33 G C -1.403 173.505 174.900 0.013 0.000 1.213 33 G CA 0.008 45.113 45.100 0.008 0.000 0.955 33 G HN 0.423 8.732 8.290 0.031 0.000 0.454 34 V N 1.120 121.026 119.914 -0.013 0.000 2.443 34 V HA 0.396 4.515 4.120 -0.002 0.000 0.293 34 V C -1.986 174.089 176.094 -0.031 0.000 1.021 34 V CA -2.099 60.193 62.300 -0.015 0.000 0.848 34 V CB 2.569 34.383 31.823 -0.015 0.000 0.998 34 V HN 0.553 8.613 8.190 -0.039 0.107 0.424 35 A N 7.838 130.647 122.820 -0.020 0.000 2.376 35 A HA 0.161 4.548 4.320 -0.033 -0.087 0.298 35 A C -1.476 176.103 177.584 -0.008 0.000 1.271 35 A CA -0.350 51.674 52.037 -0.021 0.000 0.926 35 A CB -0.663 18.327 19.000 -0.017 0.000 1.141 35 A HN 0.424 8.566 8.150 -0.012 0.000 0.539 36 A N 4.410 127.229 122.820 -0.001 0.000 2.398 36 A HA 0.494 5.026 4.320 0.026 -0.197 0.301 36 A C -0.686 176.919 177.584 0.036 0.000 1.041 36 A CA -1.549 50.509 52.037 0.034 0.000 0.711 36 A CB 2.948 21.989 19.000 0.069 0.000 1.240 36 A HN -0.428 7.593 8.150 -0.015 0.119 0.420 37 S N 3.156 118.870 115.700 0.022 0.000 2.310 37 S HA -0.151 4.283 4.470 -0.061 0.000 0.205 37 S C -0.266 174.327 174.600 -0.010 0.000 1.020 37 S CA 1.565 59.752 58.200 -0.021 0.000 0.939 37 S CB 0.575 63.764 63.200 -0.019 0.000 0.919 37 S HN 0.491 9.151 8.310 0.026 -0.335 0.501 38 S N -0.278 115.451 115.700 0.048 0.000 2.601 38 S HA 0.026 4.520 4.470 0.041 0.000 0.271 38 S C 1.365 176.139 174.600 0.289 0.000 1.305 38 S CA -1.069 57.194 58.200 0.104 0.000 1.022 38 S CB 1.086 64.332 63.200 0.076 0.000 0.940 38 S HN -0.588 7.748 8.310 0.043 0.000 0.525 39 L N 5.093 126.615 121.223 0.499 0.000 2.010 39 L HA -0.369 4.306 4.340 0.558 0.000 0.219 39 L C 1.476 178.460 176.870 0.189 0.000 1.077 39 L CA 3.740 58.868 54.840 0.480 0.000 0.773 39 L CB 0.121 42.409 42.059 0.382 0.000 0.892 39 L HN 0.734 9.241 8.230 0.462 0.000 0.436 40 E N -1.937 118.348 120.200 0.140 0.000 2.136 40 E HA -0.507 3.877 4.350 0.056 0.000 0.202 40 E C 2.345 178.986 176.600 0.068 0.000 1.019 40 E CA 3.259 59.706 56.400 0.078 0.000 0.819 40 E CB -0.619 29.121 29.700 0.066 0.000 0.739 40 E HN 0.322 8.775 8.360 0.156 0.000 0.458 41 E N -1.428 118.825 120.200 0.088 0.000 2.047 41 E HA -0.290 4.085 4.350 0.043 0.000 0.191 41 E C 2.453 179.090 176.600 0.062 0.000 0.987 41 E CA 2.932 59.371 56.400 0.065 0.000 0.799 41 E CB -0.128 29.613 29.700 0.069 0.000 0.752 41 E HN -0.342 7.982 8.360 0.112 0.104 0.449 42 L N -0.116 121.167 121.223 0.101 0.000 1.988 42 L HA -0.344 4.017 4.340 0.035 0.000 0.207 42 L C 1.508 178.383 176.870 0.008 0.000 1.071 42 L CA 3.075 57.947 54.840 0.054 0.000 0.744 42 L CB -0.660 41.448 42.059 0.082 0.000 0.893 42 L HN -0.857 7.401 8.230 0.171 0.075 0.433 43 R N -1.537 118.961 120.500 -0.003 0.000 2.143 43 R HA -0.520 3.802 4.340 -0.030 0.000 0.239 43 R C 2.396 178.691 176.300 -0.009 0.000 1.126 43 R CA 3.430 59.520 56.100 -0.017 0.000 0.927 43 R CB -0.770 29.522 30.300 -0.013 0.000 0.860 43 R HN 0.314 8.588 8.270 0.007 0.000 0.433 44 S N -1.082 114.618 115.700 0.001 0.000 2.380 44 S HA -0.506 3.960 4.470 -0.006 0.000 0.229 44 S C 1.788 176.381 174.600 -0.012 0.000 1.050 44 S CA 3.923 62.121 58.200 -0.003 0.000 1.100 44 S CB -0.227 62.977 63.200 0.005 0.000 0.984 44 S HN -0.477 7.840 8.310 0.011 0.000 0.434 45 K N -0.144 120.251 120.400 -0.008 0.000 2.089 45 K HA -0.351 3.958 4.320 -0.018 0.000 0.210 45 K C 2.415 178.995 176.600 -0.034 0.000 1.048 45 K CA 2.527 58.804 56.287 -0.017 0.000 0.926 45 K CB -0.538 31.957 32.500 -0.009 0.000 0.714 45 K HN -0.653 7.598 8.250 0.002 0.000 0.448 46 A N -2.236 120.566 122.820 -0.030 0.000 2.015 46 A HA -0.146 4.140 4.320 -0.057 0.000 0.219 46 A C 2.430 179.981 177.584 -0.055 0.000 1.163 46 A CA 2.681 54.693 52.037 -0.043 0.000 0.646 46 A CB -1.049 17.938 19.000 -0.021 0.000 0.806 46 A HN 0.232 8.277 8.150 -0.019 0.094 0.448 47 C N -1.757 117.518 119.300 -0.041 0.000 2.486 47 C HA -0.386 4.115 4.460 -0.040 -0.065 0.279 47 C C 1.366 176.327 174.990 -0.047 0.000 1.302 47 C CA 4.660 63.655 59.018 -0.039 0.000 1.720 47 C CB 0.533 28.257 27.740 -0.025 0.000 2.030 47 C HN 0.133 8.177 8.230 -0.031 0.168 0.490 48 E N -0.650 119.523 120.200 -0.046 0.000 2.216 48 E HA -0.243 4.083 4.350 -0.040 0.000 0.192 48 E C 1.406 177.962 176.600 -0.075 0.000 0.988 48 E CA 2.680 59.052 56.400 -0.047 0.000 0.834 48 E CB 0.256 29.936 29.700 -0.033 0.000 0.772 48 E HN -0.636 7.701 8.360 -0.039 0.000 0.479 49 L N -1.879 119.280 121.223 -0.107 0.000 2.168 49 L HA -0.128 4.111 4.340 -0.170 0.000 0.203 49 L C 1.170 177.880 176.870 -0.267 0.000 1.078 49 L CA 2.697 57.417 54.840 -0.199 0.000 0.780 49 L CB 0.904 42.830 42.059 -0.222 0.000 0.939 49 L HN -0.215 7.935 8.230 -0.091 0.026 0.451 50 L N -5.606 115.499 121.223 -0.197 0.000 2.607 50 L HA 0.191 4.414 4.340 -0.194 0.000 0.228 50 L C -0.776 176.042 176.870 -0.087 0.000 1.123 50 L CA -0.528 54.220 54.840 -0.154 0.000 0.890 50 L CB 0.476 42.471 42.059 -0.107 0.000 1.103 50 L HN -0.215 7.805 8.230 -0.148 0.122 0.468 51 A N -3.018 119.757 122.820 -0.076 0.000 2.846 51 A HA -0.366 3.998 4.320 -0.043 -0.070 0.287 51 A C -0.460 177.102 177.584 -0.038 0.000 1.469 51 A CA 0.471 52.479 52.037 -0.048 0.000 0.757 51 A CB -1.895 17.080 19.000 -0.042 0.000 1.033 51 A HN -0.393 7.582 8.150 -0.087 0.123 0.516 52 I N -0.697 119.850 120.570 -0.039 0.000 2.455 52 I HA -0.260 3.893 4.170 -0.028 0.000 0.303 52 I C -0.192 175.912 176.117 -0.023 0.000 1.180 52 I CA -0.426 60.856 61.300 -0.030 0.000 1.469 52 I CB -2.942 35.039 38.000 -0.031 0.000 1.480 52 I HN -0.505 7.589 8.210 -0.046 0.088 0.669 53 D N 7.166 127.554 120.400 -0.020 0.000 2.429 53 D HA -0.227 4.404 4.640 -0.015 0.000 0.233 53 D C 0.906 177.199 176.300 -0.012 0.000 1.202 53 D CA 1.697 55.688 54.000 -0.015 0.000 0.879 53 D CB 1.358 42.150 40.800 -0.014 0.000 1.212 53 D HN -0.505 7.835 8.370 -0.022 0.016 0.465 54 K N 2.372 122.766 120.400 -0.010 0.000 2.439 54 K HA -0.247 4.069 4.320 -0.007 0.000 0.197 54 K C 1.687 178.284 176.600 -0.005 0.000 1.041 54 K CA 2.022 58.305 56.287 -0.007 0.000 0.970 54 K CB 0.011 32.508 32.500 -0.005 0.000 0.773 54 K HN 0.371 8.616 8.250 -0.009 0.000 0.479 55 S N -1.945 113.751 115.700 -0.006 0.000 2.562 55 S HA -0.087 4.381 4.470 -0.003 0.000 0.221 55 S C 0.407 175.005 174.600 -0.004 0.000 0.975 55 S CA 1.414 59.611 58.200 -0.004 0.000 0.918 55 S CB -0.435 62.762 63.200 -0.005 0.000 0.772 55 S HN 0.145 8.388 8.310 -0.008 0.063 0.531 56 L N -1.069 120.151 121.223 -0.005 0.000 2.607 56 L HA 0.167 4.507 4.340 -0.001 0.000 0.228 56 L C -0.484 176.386 176.870 -0.000 0.000 1.123 56 L CA -0.569 54.269 54.840 -0.003 0.000 0.890 56 L CB 0.396 42.450 42.059 -0.009 0.000 1.103 56 L HN -0.769 7.291 8.230 -0.007 0.166 0.468 57 T N -0.722 113.832 114.554 -0.001 0.000 2.788 57 T HA 0.087 4.555 4.350 -0.000 -0.118 0.287 57 T C -1.206 173.498 174.700 0.006 0.000 1.007 57 T CA -2.585 59.515 62.100 0.001 0.000 1.005 57 T CB -0.354 68.513 68.868 -0.001 0.000 1.012 57 T HN -0.774 7.404 8.240 -0.003 0.060 0.530 58 P HA 0.071 4.493 4.420 0.002 0.000 0.271 58 P C -0.990 176.313 177.300 0.006 0.000 1.226 58 P CA -0.448 62.655 63.100 0.006 0.000 0.765 58 P CB 0.287 31.993 31.700 0.010 0.000 0.835 59 I N 2.246 122.813 120.570 -0.005 0.000 2.938 59 I HA -0.329 3.960 4.170 -0.009 -0.124 0.285 59 I C 0.448 176.553 176.117 -0.021 0.000 1.182 59 I CA 0.625 61.916 61.300 -0.015 0.000 1.388 59 I CB 0.969 38.952 38.000 -0.028 0.000 1.390 59 I HN -0.027 8.178 8.210 -0.008 0.000 0.600 60 T N 5.671 120.203 114.554 -0.036 0.000 2.833 60 T HA 0.250 4.580 4.350 -0.034 0.000 0.297 60 T C -1.074 173.536 174.700 -0.151 0.000 1.015 60 T CA -0.884 61.185 62.100 -0.052 0.000 0.963 60 T CB 1.065 69.949 68.868 0.027 0.000 0.955 60 T HN -0.084 8.013 8.240 -0.041 0.118 0.449 61 L N 8.643 129.759 121.223 -0.178 0.000 2.302 61 L HA 0.264 4.624 4.340 -0.248 -0.169 0.285 61 L C -0.754 175.890 176.870 -0.378 0.000 1.090 61 L CA -0.465 54.208 54.840 -0.278 0.000 0.866 61 L CB -0.495 41.386 42.059 -0.297 0.000 1.244 61 L HN 0.694 8.838 8.230 -0.143 0.000 0.435 62 V N -1.289 118.364 119.914 -0.436 0.000 2.427 62 V HA 0.534 4.643 4.120 -0.346 -0.196 0.286 62 V C -0.341 175.503 176.094 -0.416 0.000 1.034 62 V CA -2.594 59.424 62.300 -0.471 0.000 0.893 62 V CB 1.607 32.906 31.823 -0.872 0.000 0.982 62 V HN -0.023 7.903 8.190 -0.441 0.000 0.452 63 L N 4.914 125.937 121.223 -0.333 0.000 2.559 63 L HA -0.135 4.172 4.340 -0.295 -0.144 0.274 63 L C 0.965 177.759 176.870 -0.128 0.000 1.205 63 L CA 0.508 55.209 54.840 -0.232 0.000 0.907 63 L CB -0.381 41.601 42.059 -0.128 0.000 1.153 63 L HN -0.319 7.744 8.230 -0.278 0.000 0.490 64 A N 6.046 128.822 122.820 -0.074 0.000 1.969 64 A HA -0.264 4.016 4.320 -0.066 0.000 0.218 64 A C 1.289 178.877 177.584 0.007 0.000 1.169 64 A CA 2.455 54.470 52.037 -0.036 0.000 0.635 64 A CB -0.109 18.888 19.000 -0.006 0.000 0.810 64 A HN 0.538 8.659 8.150 -0.047 0.000 0.445 65 E N -1.279 118.935 120.200 0.022 0.000 2.015 65 E HA -0.316 4.058 4.350 0.039 0.000 0.191 65 E C 0.735 177.367 176.600 0.054 0.000 0.991 65 E CA 2.425 58.850 56.400 0.041 0.000 0.802 65 E CB -0.091 29.638 29.700 0.049 0.000 0.759 65 E HN 0.119 8.471 8.360 0.022 0.021 0.447 66 D N -2.216 118.218 120.400 0.058 0.000 2.566 66 D HA 0.011 4.709 4.640 0.096 0.000 0.253 66 D C 0.125 176.498 176.300 0.121 0.000 0.992 66 D CA 0.504 54.558 54.000 0.089 0.000 0.940 66 D CB 0.811 41.664 40.800 0.089 0.000 1.095 66 D HN -0.134 8.261 8.370 0.041 0.000 0.480 67 G N -3.144 105.698 108.800 0.070 0.000 2.168 67 G HA2 -0.205 3.822 3.960 -0.105 0.000 0.197 67 G HA3 -0.205 3.911 3.960 0.260 0.000 0.197 67 G C -1.700 173.278 174.900 0.130 0.000 0.997 67 G CA -0.105 45.043 45.100 0.080 0.000 0.658 67 G HN 0.084 8.386 8.290 0.021 0.000 0.513 68 T N 2.712 117.318 114.554 0.087 0.000 2.817 68 T HA -0.184 4.247 4.350 0.136 0.000 0.295 68 T C -0.165 174.563 174.700 0.046 0.000 0.958 68 T CA 1.564 63.724 62.100 0.099 0.000 1.157 68 T CB 0.357 69.285 68.868 0.100 0.000 0.898 68 T HN -0.461 7.818 8.240 0.066 0.000 0.536 69 I N 7.029 127.662 120.570 0.105 0.000 2.668 69 I HA -0.320 3.838 4.170 -0.021 0.000 0.285 69 I C 0.092 176.211 176.117 0.002 0.000 1.168 69 I CA 1.254 62.586 61.300 0.053 0.000 1.424 69 I CB -0.067 38.019 38.000 0.143 0.000 1.377 69 I HN 0.359 8.669 8.210 0.166 0.000 0.560 70 V N 9.542 129.411 119.914 -0.075 0.000 2.219 70 V HA 0.041 4.203 4.120 0.070 0.000 0.267 70 V C -1.067 175.005 176.094 -0.037 0.000 1.266 70 V CA -0.580 61.696 62.300 -0.040 0.000 1.270 70 V CB -1.297 30.405 31.823 -0.201 0.000 1.356 70 V HN 0.379 8.370 8.190 -0.150 0.109 0.490 71 D N 2.692 123.098 120.400 0.010 0.000 2.413 71 D HA 0.062 4.694 4.640 -0.013 0.000 0.237 71 D C -0.962 175.369 176.300 0.051 0.000 1.171 71 D CA 0.757 54.765 54.000 0.013 0.000 0.839 71 D CB 0.422 41.233 40.800 0.019 0.000 0.950 71 D HN -0.179 8.206 8.370 0.025 0.000 0.499 72 D N -2.311 118.149 120.400 0.101 0.000 2.758 72 D HA 0.091 4.801 4.640 0.116 0.000 0.279 72 D C -2.016 174.450 176.300 0.276 0.000 1.111 72 D CA -1.519 52.574 54.000 0.155 0.000 1.109 72 D CB 2.872 43.767 40.800 0.158 0.000 1.428 72 D HN -0.564 7.756 8.370 0.107 0.114 0.586 73 D N -6.293 114.279 120.400 0.287 0.000 2.785 73 D HA 0.064 5.167 4.640 0.771 0.000 0.324 73 D C -1.641 174.771 176.300 0.186 0.000 1.523 73 D CA -0.290 53.943 54.000 0.388 0.000 0.789 73 D CB 0.747 41.717 40.800 0.282 0.000 1.171 73 D HN -0.075 8.417 8.370 0.204 0.000 0.447 74 D N -1.403 119.109 120.400 0.187 0.000 2.525 74 D HA 0.159 4.817 4.640 0.029 0.000 0.231 74 D C -0.666 175.727 176.300 0.155 0.000 1.216 74 D CA 0.356 54.419 54.000 0.104 0.000 0.813 74 D CB 2.129 42.991 40.800 0.104 0.000 1.108 74 D HN -0.332 8.457 8.370 0.261 -0.262 0.524 75 Y N -1.556 118.788 120.300 0.074 0.000 2.499 75 Y HA 0.126 4.698 4.550 0.036 0.000 0.253 75 Y C -1.528 174.454 175.900 0.136 0.000 1.105 75 Y CA 0.280 58.425 58.100 0.077 0.000 1.240 75 Y CB 2.694 41.207 38.460 0.088 0.000 1.289 75 Y HN -0.713 7.903 8.280 0.341 -0.131 0.534 76 F N -1.802 118.133 119.950 -0.025 0.000 2.727 76 F HA 0.200 4.632 4.527 -0.157 0.000 0.302 76 F C -1.288 174.533 175.800 0.035 0.000 1.097 76 F CA -0.841 57.158 58.000 -0.001 0.000 1.330 76 F CB 0.485 39.593 39.000 0.179 0.000 1.084 76 F HN -0.542 7.920 8.300 0.270 0.000 0.578 77 L N -3.601 117.243 121.223 -0.631 0.000 2.640 77 L HA 0.141 4.081 4.340 -0.667 0.000 0.230 77 L C 0.412 177.113 176.870 -0.281 0.000 1.123 77 L CA -0.673 53.816 54.840 -0.585 0.000 0.900 77 L CB -1.163 40.561 42.059 -0.557 0.000 1.146 77 L HN -0.470 7.428 8.230 -0.441 0.066 0.484 78 C N -0.051 119.107 119.300 -0.237 0.000 2.518 78 C HA -0.293 4.089 4.460 -0.130 0.000 0.279 78 C C 0.181 175.101 174.990 -0.116 0.000 1.279 78 C CA 3.165 62.085 59.018 -0.163 0.000 1.703 78 C CB 0.354 27.976 27.740 -0.196 0.000 2.072 78 C HN -0.539 7.453 8.230 -0.286 0.065 0.487 79 L N -0.836 120.326 121.223 -0.102 0.000 2.558 79 L HA -0.259 4.062 4.340 -0.032 0.000 0.301 79 L C -1.801 175.045 176.870 -0.041 0.000 1.267 79 L CA 0.244 55.062 54.840 -0.036 0.000 0.854 79 L CB -0.618 41.464 42.059 0.038 0.000 1.103 79 L HN -0.103 8.041 8.230 -0.142 0.000 0.522 80 P HA 0.023 4.420 4.420 -0.039 0.000 0.272 80 P C -0.391 176.882 177.300 -0.045 0.000 1.248 80 P CA -0.317 62.763 63.100 -0.033 0.000 0.799 80 P CB 0.577 32.265 31.700 -0.020 0.000 0.997 81 S N -0.030 115.641 115.700 -0.048 0.000 3.844 81 S HA -0.232 4.193 4.470 -0.075 0.000 0.193 81 S C -0.993 173.572 174.600 -0.059 0.000 1.255 81 S CA 1.411 59.575 58.200 -0.059 0.000 1.028 81 S CB -1.365 61.806 63.200 -0.049 0.000 1.436 81 S HN 0.191 8.476 8.310 -0.041 0.000 0.442 82 N N 1.032 119.694 118.700 -0.063 0.000 5.121 82 N HA 0.087 4.936 4.740 -0.077 -0.155 0.158 82 N C -1.987 173.507 175.510 -0.027 0.000 1.033 82 N CA 0.788 53.806 53.050 -0.055 0.000 1.122 82 N CB 2.812 41.281 38.487 -0.031 0.000 1.541 82 N HN 0.253 8.516 8.380 -0.063 0.079 0.993 83 T N 0.108 114.639 114.554 -0.038 0.000 2.942 83 T HA 0.166 4.581 4.350 0.107 0.000 0.327 83 T C -1.812 172.996 174.700 0.179 0.000 1.360 83 T CA -0.769 61.392 62.100 0.101 0.000 1.055 83 T CB 3.496 72.499 68.868 0.225 0.000 1.261 83 T HN -0.095 8.084 8.240 -0.102 0.000 0.485 84 K N 5.014 125.553 120.400 0.232 0.000 2.220 84 K HA 0.170 4.698 4.320 0.151 -0.117 0.283 84 K C -1.189 175.621 176.600 0.351 0.000 1.098 84 K CA 0.305 56.717 56.287 0.208 0.000 0.928 84 K CB -0.213 32.350 32.500 0.104 0.000 1.214 84 K HN 0.758 9.123 8.250 0.193 0.000 0.442 85 F N 5.387 125.321 119.950 -0.025 0.000 2.375 85 F HA 0.108 4.593 4.527 -0.070 0.000 0.362 85 F C -1.664 174.091 175.800 -0.075 0.000 1.129 85 F CA -1.984 55.980 58.000 -0.059 0.000 1.154 85 F CB 0.677 39.638 39.000 -0.064 0.000 1.205 85 F HN 0.728 9.162 8.300 0.404 0.108 0.513 86 V N 7.031 126.912 119.914 -0.055 0.000 2.387 86 V HA -0.026 4.218 4.120 -0.027 -0.141 0.260 86 V C -0.979 175.033 176.094 -0.137 0.000 1.054 86 V CA -1.262 60.980 62.300 -0.096 0.000 0.967 86 V CB -0.864 30.847 31.823 -0.187 0.000 1.036 86 V HN -0.151 7.948 8.190 -0.152 0.000 0.481 87 A N 9.169 131.950 122.820 -0.065 0.000 2.362 87 A HA 0.110 4.372 4.320 -0.097 0.000 0.276 87 A C -1.346 176.182 177.584 -0.094 0.000 1.153 87 A CA -0.682 51.310 52.037 -0.075 0.000 0.813 87 A CB 0.726 19.709 19.000 -0.028 0.000 1.081 87 A HN 0.239 8.380 8.150 -0.015 0.000 0.507 88 L N 4.205 125.360 121.223 -0.113 0.000 2.445 88 L HA 0.137 4.437 4.340 -0.066 0.000 0.252 88 L C -1.031 175.822 176.870 -0.029 0.000 1.105 88 L CA -0.352 54.438 54.840 -0.084 0.000 0.943 88 L CB 1.919 43.884 42.059 -0.156 0.000 1.277 88 L HN 0.017 8.081 8.230 -0.120 0.093 0.465 89 A N 4.087 126.894 122.820 -0.021 0.000 3.065 89 A HA -0.087 4.226 4.320 -0.011 0.000 0.262 89 A C -0.664 176.924 177.584 0.007 0.000 1.901 89 A CA -0.257 51.775 52.037 -0.010 0.000 1.475 89 A CB -2.430 16.560 19.000 -0.016 0.000 0.984 89 A HN 0.518 8.891 8.150 -0.026 -0.239 0.618 90 C N -2.253 117.062 119.300 0.026 0.000 4.056 90 C HA -0.410 4.092 4.460 0.071 0.000 0.298 90 C C -1.481 173.531 174.990 0.037 0.000 1.456 90 C CA 1.181 60.225 59.018 0.044 0.000 2.037 90 C CB -0.933 26.824 27.740 0.028 0.000 1.295 90 C HN 0.801 8.983 8.230 0.027 0.065 0.733 91 N N -1.894 116.827 118.700 0.036 0.000 2.451 91 N HA -0.012 4.744 4.740 0.026 0.000 0.308 91 N C -1.074 174.452 175.510 0.027 0.000 0.699 91 N CA 0.576 53.638 53.050 0.021 0.000 1.060 91 N CB 0.474 38.955 38.487 -0.009 0.000 1.865 91 N HN -0.355 8.027 8.380 0.037 0.020 1.333 92 E N 0.116 120.325 120.200 0.014 0.000 2.565 92 E HA -0.182 4.180 4.350 0.020 0.000 0.268 92 E C -0.839 175.805 176.600 0.074 0.000 1.000 92 E CA 0.982 57.398 56.400 0.028 0.000 0.964 92 E CB 0.163 29.866 29.700 0.006 0.000 0.955 92 E HN -0.228 8.133 8.360 0.002 0.000 0.459 93 K N 3.398 123.864 120.400 0.109 0.000 2.436 93 K HA -0.174 4.250 4.320 0.174 0.000 0.275 93 K C -0.101 176.597 176.600 0.162 0.000 0.999 93 K CA 0.628 57.008 56.287 0.155 0.000 0.980 93 K CB 0.694 33.288 32.500 0.157 0.000 0.919 93 K HN 0.178 8.504 8.250 0.126 0.000 0.484 94 W N 3.962 125.298 121.300 0.061 0.000 2.161 94 W HA -0.065 4.626 4.660 0.050 0.000 0.344 94 W C 0.463 177.031 176.519 0.082 0.000 1.262 94 W CA 0.201 57.587 57.345 0.068 0.000 1.270 94 W CB 1.073 30.585 29.460 0.086 0.000 1.126 94 W HN 0.047 8.467 8.180 0.400 0.000 0.598 95 T N -0.816 113.809 114.554 0.118 0.000 3.393 95 T HA -0.093 4.329 4.350 0.121 0.000 0.248 95 T C -0.995 173.991 174.700 0.476 0.000 0.992 95 T CA 0.036 62.232 62.100 0.160 0.000 0.929 95 T CB -0.179 68.628 68.868 -0.101 0.000 1.065 95 T HN 0.121 8.051 8.240 -0.517 0.000 0.597 96 Y N 1.461 122.095 120.300 0.558 0.000 3.011 96 Y HA 0.020 4.735 4.550 0.276 0.000 0.231 96 Y C -0.677 175.323 175.900 0.167 0.000 0.983 96 Y CA 1.509 59.820 58.100 0.351 0.000 1.429 96 Y CB 1.508 40.146 38.460 0.297 0.000 1.491 96 Y HN -0.609 8.066 8.280 0.844 0.111 0.444 97 N N 0.538 119.353 118.700 0.192 0.000 2.686 97 N HA -0.355 4.443 4.740 0.095 0.000 0.261 97 N C -1.579 173.793 175.510 -0.230 0.000 1.001 97 N CA 1.074 54.136 53.050 0.020 0.000 0.764 97 N CB -1.408 37.100 38.487 0.035 0.000 0.898 97 N HN -0.059 8.589 8.380 0.446 0.000 0.544 98 D N -6.415 113.752 120.400 -0.389 0.000 2.733 98 D HA -0.405 4.012 4.640 -0.372 0.000 0.232 98 D C -0.160 175.812 176.300 -0.546 0.000 1.161 98 D CA 1.464 55.199 54.000 -0.441 0.000 0.653 98 D CB -0.434 40.302 40.800 -0.108 0.000 1.052 98 D HN 0.251 8.595 8.370 -0.043 0.000 0.424 99 S N -1.252 113.943 115.700 -0.843 0.000 3.149 99 S HA 0.014 4.329 4.470 -0.259 0.000 0.228 99 S C -0.455 173.945 174.600 -0.333 0.000 1.393 99 S CA -0.825 57.123 58.200 -0.420 0.000 1.224 99 S CB -0.135 62.890 63.200 -0.291 0.000 1.112 99 S HN -0.296 7.038 8.310 -1.425 0.121 0.502 100 D N 0.000 120.239 120.400 -0.268 0.000 6.856 100 D HA 0.000 4.647 4.640 0.012 0.000 0.175 100 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 100 D CB 0.000 40.814 40.800 0.023 0.000 0.688 100 D HN 0.000 8.114 8.370 -0.294 0.080 0.683