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 2da9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDYC KVIFPYEAQN DDELTIKEGD IVTLINKDCI DVGWWEGELN DATA SEQUENCE GRRGVFPDNF VKLLSGPSSG 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 0.000 1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.000 1 G C 0.000 174.891 174.900 -0.016 0.000 0.000 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.000 2 S N 1.416 117.105 115.700 -0.018 0.000 2.508 2 S HA 0.321 4.778 4.470 -0.021 0.000 0.284 2 S C 0.260 174.849 174.600 -0.017 0.000 1.192 2 S CA -0.164 58.023 58.200 -0.021 0.000 1.070 2 S CB 1.228 64.412 63.200 -0.027 0.000 1.004 2 S HN -0.019 8.281 8.310 -0.017 0.000 0.493 3 S N 3.926 119.616 115.700 -0.017 0.000 2.398 3 S HA 0.011 4.474 4.470 -0.012 0.000 0.220 3 S C -0.564 174.028 174.600 -0.014 0.000 1.046 3 S CA 0.691 58.883 58.200 -0.013 0.000 0.953 3 S CB 0.645 63.838 63.200 -0.011 0.000 0.856 3 S HN 0.460 8.759 8.310 -0.018 0.000 0.506 4 G N 0.265 109.055 108.800 -0.017 0.000 2.677 4 G HA2 0.162 4.112 3.960 -0.017 0.000 0.291 4 G HA3 0.162 4.113 3.960 -0.014 0.000 0.291 4 G C -2.249 172.637 174.900 -0.022 0.000 1.435 4 G CA -0.431 44.658 45.100 -0.017 0.000 0.826 4 G HN -0.543 7.736 8.290 -0.018 0.000 0.491 5 S N -0.518 115.169 115.700 -0.023 0.000 2.442 5 S HA 0.330 4.778 4.470 -0.037 0.000 0.297 5 S C 0.506 175.094 174.600 -0.019 0.000 1.131 5 S CA -0.603 57.580 58.200 -0.028 0.000 1.092 5 S CB 0.929 64.110 63.200 -0.031 0.000 0.998 5 S HN 0.064 8.362 8.310 -0.020 0.000 0.478 6 S N 5.859 121.549 115.700 -0.017 0.000 2.335 6 S HA -0.053 4.414 4.470 -0.004 0.000 0.217 6 S C 0.492 175.096 174.600 0.007 0.000 1.032 6 S CA 0.714 58.912 58.200 -0.003 0.000 0.985 6 S CB 0.332 63.534 63.200 0.003 0.000 0.896 6 S HN 0.653 8.947 8.310 -0.026 0.000 0.445 7 G N -0.650 108.164 108.800 0.023 0.000 3.212 7 G HA2 0.202 4.171 3.960 0.016 0.000 0.188 7 G HA3 0.202 4.212 3.960 0.085 0.000 0.188 7 G C -2.157 172.771 174.900 0.047 0.000 1.254 7 G CA -0.368 44.758 45.100 0.044 0.000 0.957 7 G HN -0.123 8.178 8.290 0.018 0.000 0.596 8 D N 0.384 120.836 120.400 0.086 0.000 2.763 8 D HA 0.359 5.042 4.640 0.071 0.000 0.235 8 D C -1.609 174.804 176.300 0.189 0.000 1.334 8 D CA -0.046 53.999 54.000 0.075 0.000 0.950 8 D CB 2.904 43.667 40.800 -0.061 0.000 1.433 8 D HN 0.060 8.488 8.370 0.096 0.000 0.580 9 Y N 2.407 122.681 120.300 -0.043 0.000 2.304 9 Y HA 0.017 4.555 4.550 -0.019 0.000 0.328 9 Y C -0.400 175.486 175.900 -0.025 0.000 1.123 9 Y CA -0.404 57.681 58.100 -0.026 0.000 1.218 9 Y CB 1.189 39.640 38.460 -0.016 0.000 1.207 9 Y HN 0.393 8.845 8.280 0.286 0.000 0.495 10 C N 2.813 122.132 119.300 0.031 0.000 2.431 10 C HA 0.477 5.055 4.460 0.058 -0.084 0.321 10 C C -1.743 173.241 174.990 -0.010 0.000 1.202 10 C CA -1.621 57.411 59.018 0.023 0.000 1.398 10 C CB 3.493 31.247 27.740 0.023 0.000 2.047 10 C HN 0.247 8.426 8.230 -0.085 0.000 0.465 11 K N 5.157 125.572 120.400 0.025 0.000 2.258 11 K HA 0.094 4.415 4.320 0.000 0.000 0.284 11 K C -1.272 175.336 176.600 0.013 0.000 1.051 11 K CA -0.250 56.047 56.287 0.017 0.000 0.923 11 K CB 1.317 33.841 32.500 0.040 0.000 1.046 11 K HN 0.088 8.366 8.250 0.047 0.000 0.474 12 V N 7.026 126.940 119.914 0.000 0.000 2.408 12 V HA -0.038 4.098 4.120 0.027 0.000 0.267 12 V C -0.215 175.925 176.094 0.078 0.000 1.047 12 V CA 0.871 63.187 62.300 0.026 0.000 0.937 12 V CB 0.065 31.890 31.823 0.003 0.000 0.999 12 V HN 0.759 8.831 8.190 -0.012 0.111 0.472 13 I N 4.110 124.763 120.570 0.139 0.000 4.139 13 I HA 0.355 4.601 4.170 0.127 0.000 0.320 13 I C -0.779 175.536 176.117 0.329 0.000 1.290 13 I CA 0.573 61.993 61.300 0.200 0.000 1.253 13 I CB 1.148 39.275 38.000 0.212 0.000 1.122 13 I HN -0.208 8.087 8.210 0.141 0.000 0.421 14 F N 2.083 122.022 119.950 -0.018 0.000 2.444 14 F HA 0.468 4.948 4.527 -0.078 0.000 0.342 14 F C -2.198 173.692 175.800 0.149 0.000 1.121 14 F CA -3.357 54.608 58.000 -0.057 0.000 0.997 14 F CB 2.160 40.947 39.000 -0.355 0.000 1.130 14 F HN -0.756 7.763 8.300 0.364 0.000 0.454 15 P HA -0.113 4.568 4.420 0.228 -0.124 0.271 15 P C -2.257 175.353 177.300 0.515 0.000 1.220 15 P CA -0.199 63.052 63.100 0.252 0.000 0.768 15 P CB 0.602 32.354 31.700 0.088 0.000 0.848 16 Y N 5.856 126.322 120.300 0.277 0.000 2.570 16 Y HA 0.151 4.873 4.550 0.287 0.000 0.345 16 Y C -1.946 173.995 175.900 0.068 0.000 1.014 16 Y CA -1.880 56.323 58.100 0.172 0.000 1.063 16 Y CB 4.312 42.728 38.460 -0.074 0.000 1.272 16 Y HN 0.337 8.831 8.280 0.357 0.000 0.477 17 E N 3.984 123.661 120.200 -0.873 0.000 2.279 17 E HA 0.181 4.343 4.350 -0.313 0.000 0.252 17 E C -1.813 174.305 176.600 -0.802 0.000 0.894 17 E CA -1.908 54.139 56.400 -0.587 0.000 0.785 17 E CB 0.798 30.315 29.700 -0.306 0.000 1.237 17 E HN 0.333 7.773 8.360 -1.533 0.000 0.418 18 A N 6.183 128.754 122.820 -0.415 0.000 2.545 18 A HA -0.168 4.100 4.320 -0.087 0.000 0.253 18 A C -0.569 176.946 177.584 -0.115 0.000 1.074 18 A CA 1.143 53.090 52.037 -0.150 0.000 0.760 18 A CB 0.379 19.404 19.000 0.041 0.000 1.005 18 A HN 0.344 8.354 8.150 -0.234 0.000 0.506 19 Q N 6.406 126.168 119.800 -0.062 0.000 2.096 19 Q HA -0.229 4.075 4.340 -0.059 0.000 0.197 19 Q C -0.135 175.862 176.000 -0.006 0.000 0.964 19 Q CA 1.515 57.299 55.803 -0.032 0.000 0.838 19 Q CB 0.660 29.400 28.738 0.003 0.000 0.906 19 Q HN 0.527 9.183 8.270 -0.009 -0.391 0.444 20 N N -3.419 115.291 118.700 0.017 0.000 2.453 20 N HA 0.177 4.920 4.740 0.006 0.000 0.290 20 N C -0.663 174.861 175.510 0.024 0.000 1.250 20 N CA -1.449 51.610 53.050 0.014 0.000 0.815 20 N CB 1.543 40.036 38.487 0.010 0.000 1.381 20 N HN -0.699 7.703 8.380 0.038 0.000 0.510 21 D N 0.569 120.980 120.400 0.017 0.000 2.157 21 D HA -0.405 4.250 4.640 0.025 0.000 0.191 21 D C 1.094 177.414 176.300 0.035 0.000 1.004 21 D CA 4.154 58.168 54.000 0.023 0.000 0.854 21 D CB -0.207 40.601 40.800 0.014 0.000 0.936 21 D HN 0.412 8.788 8.370 0.010 0.000 0.446 22 D N -3.024 117.391 120.400 0.025 0.000 2.133 22 D HA -0.320 4.332 4.640 0.020 0.000 0.192 22 D C 1.146 177.485 176.300 0.065 0.000 1.001 22 D CA 2.300 56.315 54.000 0.025 0.000 0.844 22 D CB -0.247 40.550 40.800 -0.005 0.000 0.944 22 D HN 0.218 8.595 8.370 0.014 0.002 0.447 23 E N -1.177 119.080 120.200 0.095 0.000 2.373 23 E HA 0.037 4.710 4.350 0.206 -0.199 0.267 23 E C -0.224 176.488 176.600 0.187 0.000 1.032 23 E CA 0.018 56.529 56.400 0.184 0.000 0.889 23 E CB 0.710 30.554 29.700 0.241 0.000 0.984 23 E HN -0.488 7.834 8.360 0.072 0.081 0.425 24 L N 4.459 125.842 121.223 0.268 0.000 2.322 24 L HA 0.369 4.802 4.340 0.155 0.000 0.279 24 L C -0.798 176.213 176.870 0.236 0.000 1.036 24 L CA -0.968 54.008 54.840 0.228 0.000 0.807 24 L CB 2.672 44.892 42.059 0.268 0.000 1.226 24 L HN 0.562 8.999 8.230 0.345 0.000 0.433 25 T N 6.743 121.377 114.554 0.132 0.000 2.728 25 T HA 0.074 4.484 4.350 0.101 0.000 0.296 25 T C -0.871 173.884 174.700 0.092 0.000 0.940 25 T CA 0.858 63.014 62.100 0.092 0.000 1.013 25 T CB 0.300 69.186 68.868 0.029 0.000 0.912 25 T HN 0.057 8.358 8.240 0.102 0.000 0.484 26 I N 0.103 120.748 120.570 0.125 0.000 2.689 26 I HA 0.401 4.596 4.170 0.041 0.000 0.299 26 I C -2.263 173.914 176.117 0.101 0.000 1.059 26 I CA -2.034 59.313 61.300 0.079 0.000 1.055 26 I CB 2.951 40.963 38.000 0.021 0.000 1.243 26 I HN 0.058 8.384 8.210 0.193 0.000 0.425 27 K N 2.603 123.040 120.400 0.062 0.000 2.306 27 K HA 0.351 4.723 4.320 0.086 0.000 0.236 27 K C -1.282 175.353 176.600 0.058 0.000 1.013 27 K CA -2.413 53.911 56.287 0.062 0.000 0.857 27 K CB 2.891 35.411 32.500 0.034 0.000 1.214 27 K HN 0.371 8.642 8.250 0.035 0.000 0.449 28 E N -0.265 119.964 120.200 0.049 0.000 2.217 28 E HA -0.370 4.160 4.350 0.065 -0.141 0.279 28 E C 0.820 177.435 176.600 0.025 0.000 1.068 28 E CA 0.984 57.409 56.400 0.041 0.000 0.882 28 E CB -0.251 29.456 29.700 0.012 0.000 1.039 28 E HN 0.022 8.406 8.360 0.040 0.000 0.418 29 G N 8.137 116.953 108.800 0.028 0.000 2.181 29 G HA2 -0.314 3.659 3.960 0.022 0.000 0.152 29 G HA3 -0.314 3.655 3.960 0.015 0.000 0.152 29 G C -1.631 173.276 174.900 0.012 0.000 1.026 29 G CA -0.402 44.709 45.100 0.019 0.000 0.699 29 G HN 0.667 8.873 8.290 0.037 0.106 0.497 30 D N -0.218 120.185 120.400 0.005 0.000 2.857 30 D HA 0.321 4.955 4.640 -0.009 0.000 0.227 30 D C -1.742 174.535 176.300 -0.038 0.000 1.192 30 D CA -0.765 53.227 54.000 -0.014 0.000 0.857 30 D CB 3.819 44.609 40.800 -0.017 0.000 1.645 30 D HN -0.664 7.712 8.370 0.010 0.000 0.482 31 I N 1.271 121.805 120.570 -0.061 0.000 2.392 31 I HA 0.552 4.870 4.170 -0.091 -0.202 0.295 31 I C 0.000 175.997 176.117 -0.200 0.000 0.985 31 I CA -1.100 60.131 61.300 -0.115 0.000 1.221 31 I CB 1.565 39.507 38.000 -0.098 0.000 1.366 31 I HN 0.316 8.496 8.210 -0.050 0.000 0.467 32 V N 7.852 127.630 119.914 -0.227 0.000 2.487 32 V HA 0.246 4.243 4.120 -0.205 0.000 0.298 32 V C -0.462 175.482 176.094 -0.250 0.000 1.028 32 V CA -1.200 60.969 62.300 -0.218 0.000 0.860 32 V CB 3.085 34.790 31.823 -0.196 0.000 0.991 32 V HN 0.862 8.936 8.190 -0.194 0.000 0.427 33 T N 9.490 123.874 114.554 -0.282 0.000 2.769 33 T HA -0.066 4.085 4.350 -0.331 0.000 0.293 33 T C -0.802 173.880 174.700 -0.031 0.000 0.931 33 T CA 1.591 63.553 62.100 -0.231 0.000 1.139 33 T CB 0.253 69.015 68.868 -0.176 0.000 0.881 33 T HN 0.076 8.165 8.240 -0.250 0.000 0.532 34 L N 9.757 130.978 121.223 -0.003 0.000 2.530 34 L HA -0.216 4.296 4.340 0.087 -0.120 0.273 34 L C -0.298 176.567 176.870 -0.009 0.000 1.141 34 L CA 0.925 55.766 54.840 0.003 0.000 0.905 34 L CB -0.054 41.935 42.059 -0.118 0.000 1.202 34 L HN 0.722 8.841 8.230 -0.013 0.103 0.473 35 I N 7.798 128.375 120.570 0.011 0.000 2.206 35 I HA -0.148 4.028 4.170 0.010 0.000 0.239 35 I C 0.429 176.534 176.117 -0.020 0.000 1.078 35 I CA 1.079 62.382 61.300 0.005 0.000 1.367 35 I CB -0.198 37.815 38.000 0.021 0.000 1.078 35 I HN 0.027 8.263 8.210 0.045 0.000 0.413 36 N N -0.716 117.965 118.700 -0.032 0.000 2.235 36 N HA 0.126 4.843 4.740 -0.038 0.000 0.293 36 N C -1.636 173.844 175.510 -0.050 0.000 1.083 36 N CA -0.759 52.271 53.050 -0.034 0.000 0.801 36 N CB 2.340 40.821 38.487 -0.009 0.000 1.559 36 N HN -0.644 7.720 8.380 -0.027 0.000 0.472 37 K N 0.973 121.347 120.400 -0.043 0.000 2.149 37 K HA -0.003 4.227 4.320 -0.150 0.000 0.245 37 K C -1.094 175.616 176.600 0.183 0.000 1.024 37 K CA 0.222 56.514 56.287 0.009 0.000 0.899 37 K CB 0.864 33.375 32.500 0.018 0.000 1.038 37 K HN 0.191 8.420 8.250 -0.036 0.000 0.496 38 D N -0.598 120.052 120.400 0.416 0.000 2.332 38 D HA 0.054 4.801 4.640 0.179 0.000 0.252 38 D C 0.485 176.894 176.300 0.182 0.000 1.050 38 D CA -0.812 53.354 54.000 0.278 0.000 0.970 38 D CB 1.256 42.222 40.800 0.277 0.000 1.141 38 D HN 0.073 8.868 8.370 0.707 0.000 0.485 39 C N 1.739 121.103 119.300 0.106 0.000 2.796 39 C HA -0.191 4.308 4.460 0.066 0.000 0.394 39 C C 1.038 176.078 174.990 0.083 0.000 1.276 39 C CA 0.498 59.560 59.018 0.073 0.000 2.038 39 C CB 0.831 28.594 27.740 0.038 0.000 2.709 39 C HN -0.044 8.236 8.230 0.084 0.000 0.709 40 I N -1.374 119.233 120.570 0.063 0.000 2.285 40 I HA -0.372 3.838 4.170 0.067 0.000 0.254 40 I C -0.136 176.011 176.117 0.050 0.000 1.093 40 I CA 1.832 63.166 61.300 0.056 0.000 1.368 40 I CB -0.161 37.862 38.000 0.038 0.000 1.054 40 I HN 0.105 8.346 8.210 0.051 0.000 0.435 41 D N -0.579 119.853 120.400 0.053 0.000 2.401 41 D HA -0.079 4.578 4.640 0.027 0.000 0.254 41 D C -0.686 175.624 176.300 0.016 0.000 1.192 41 D CA 0.601 54.630 54.000 0.050 0.000 0.885 41 D CB 0.487 41.343 40.800 0.094 0.000 1.147 41 D HN -0.133 8.224 8.370 0.057 0.046 0.478 42 V N 1.942 121.815 119.914 -0.068 0.000 2.785 42 V HA -0.271 3.680 4.120 -0.281 0.000 0.300 42 V C 0.449 176.319 176.094 -0.374 0.000 1.062 42 V CA 0.610 62.771 62.300 -0.231 0.000 1.029 42 V CB 0.810 32.510 31.823 -0.206 0.000 1.024 42 V HN 0.132 8.291 8.190 -0.051 0.000 0.477 43 G N 2.629 111.032 108.800 -0.661 0.000 2.284 43 G HA2 -0.136 3.387 3.960 -0.728 0.000 0.201 43 G HA3 -0.136 3.315 3.960 -0.848 0.000 0.201 43 G C -1.024 173.233 174.900 -1.072 0.000 0.998 43 G CA -0.405 44.192 45.100 -0.838 0.000 0.651 43 G HN 0.128 7.896 8.290 -0.869 0.000 0.489 44 W N -0.012 120.973 121.300 -0.524 0.000 2.761 44 W HA 0.527 5.120 4.660 -0.360 -0.149 0.340 44 W C -1.635 174.596 176.519 -0.480 0.000 1.072 44 W CA -0.958 56.139 57.345 -0.414 0.000 1.215 44 W CB 3.136 32.450 29.460 -0.244 0.000 1.420 44 W HN -0.854 6.960 8.180 -0.506 0.062 0.519 45 W N -0.949 120.182 121.300 -0.282 0.000 3.275 45 W HA 0.235 4.737 4.660 -0.264 0.000 0.306 45 W C -2.505 173.400 176.519 -1.023 0.000 1.259 45 W CA -1.048 55.964 57.345 -0.554 0.000 1.194 45 W CB 4.264 33.455 29.460 -0.449 0.000 1.375 45 W HN 0.388 8.445 8.180 -0.205 0.000 0.564 46 E N 0.325 120.330 120.200 -0.324 0.000 2.187 46 E HA 0.619 4.922 4.350 -0.331 -0.152 0.268 46 E C -1.045 175.566 176.600 0.020 0.000 0.896 46 E CA -1.801 54.465 56.400 -0.222 0.000 0.766 46 E CB 4.103 33.764 29.700 -0.064 0.000 1.142 46 E HN -0.081 8.220 8.360 -0.097 0.000 0.408 47 G N 2.769 111.740 108.800 0.286 0.000 2.708 47 G HA2 0.510 4.768 3.960 0.182 0.000 0.289 47 G HA3 0.510 4.789 3.960 0.533 0.000 0.289 47 G C -3.114 171.907 174.900 0.202 0.000 1.416 47 G CA -0.467 44.831 45.100 0.330 0.000 0.829 47 G HN -0.174 8.295 8.290 0.297 0.000 0.480 48 E N 0.033 120.293 120.200 0.100 0.000 2.151 48 E HA 0.928 5.562 4.350 0.074 -0.240 0.275 48 E C -2.053 174.557 176.600 0.017 0.000 0.936 48 E CA -1.796 54.636 56.400 0.054 0.000 0.777 48 E CB 3.239 32.955 29.700 0.027 0.000 1.108 48 E HN -0.035 8.366 8.360 0.069 0.000 0.401 49 L N 5.221 126.461 121.223 0.027 0.000 2.470 49 L HA 0.334 4.660 4.340 -0.024 0.000 0.268 49 L C -1.686 175.191 176.870 0.012 0.000 0.964 49 L CA -0.368 54.473 54.840 0.002 0.000 0.839 49 L CB 3.205 45.264 42.059 0.000 0.000 1.276 49 L HN -0.399 7.860 8.230 0.048 0.000 0.403 50 N N 4.787 123.488 118.700 0.002 0.000 2.740 50 N HA -0.188 4.554 4.740 0.004 0.000 0.248 50 N C -0.053 175.465 175.510 0.013 0.000 1.062 50 N CA 1.043 54.098 53.050 0.007 0.000 0.704 50 N CB -0.548 37.945 38.487 0.010 0.000 0.968 50 N HN 0.519 8.893 8.380 -0.010 0.000 0.547 51 G N -5.545 103.262 108.800 0.013 0.000 2.333 51 G HA2 -0.333 3.637 3.960 0.016 0.000 0.296 51 G HA3 -0.333 3.636 3.960 0.014 0.000 0.296 51 G C -1.308 173.605 174.900 0.022 0.000 1.059 51 G CA 0.240 45.349 45.100 0.016 0.000 1.050 51 G HN 0.238 8.526 8.290 0.008 0.006 0.508 52 R N -2.132 118.386 120.500 0.029 0.000 2.799 52 R HA 0.282 4.641 4.340 0.033 0.000 0.270 52 R C -1.804 174.527 176.300 0.052 0.000 1.010 52 R CA -1.351 54.772 56.100 0.039 0.000 0.916 52 R CB 3.372 33.699 30.300 0.045 0.000 1.228 52 R HN -0.441 7.847 8.270 0.029 0.000 0.469 53 R N 0.102 120.635 120.500 0.054 0.000 2.507 53 R HA 0.471 5.009 4.340 0.077 -0.152 0.298 53 R C -1.254 175.087 176.300 0.069 0.000 1.087 53 R CA -0.870 55.267 56.100 0.061 0.000 0.917 53 R CB 2.191 32.515 30.300 0.040 0.000 1.173 53 R HN 0.308 8.607 8.270 0.047 0.000 0.472 54 G N 2.271 111.133 108.800 0.103 0.000 2.660 54 G HA2 0.594 4.604 3.960 0.064 0.000 0.290 54 G HA3 0.594 4.660 3.960 0.123 -0.033 0.290 54 G C -2.735 172.238 174.900 0.121 0.000 1.432 54 G CA 0.026 45.188 45.100 0.104 0.000 0.807 54 G HN -0.316 8.056 8.290 0.136 0.000 0.485 55 V N -3.809 116.150 119.914 0.076 0.000 3.083 55 V HA 0.933 5.111 4.120 -0.154 -0.151 0.306 55 V C -1.444 174.738 176.094 0.146 0.000 1.077 55 V CA -3.021 59.279 62.300 -0.001 0.000 1.073 55 V CB 1.154 32.969 31.823 -0.013 0.000 1.081 55 V HN 0.485 8.608 8.190 0.068 0.107 0.474 56 F N -4.764 115.282 119.950 0.159 0.000 2.703 56 F HA 0.575 5.039 4.527 -0.106 0.000 0.308 56 F C -3.340 172.384 175.800 -0.128 0.000 1.126 56 F CA -2.822 55.164 58.000 -0.023 0.000 0.959 56 F CB 1.023 40.018 39.000 -0.010 0.000 1.297 56 F HN 0.576 8.633 8.300 -0.405 0.000 0.441 57 P HA 0.341 4.589 4.420 -0.680 -0.236 0.269 57 P C -0.128 177.136 177.300 -0.059 0.000 1.263 57 P CA -0.475 62.359 63.100 -0.444 0.000 0.813 57 P CB -0.298 30.904 31.700 -0.831 0.000 0.868 58 D N 6.660 126.959 120.400 -0.168 0.000 2.133 58 D HA -0.461 4.463 4.640 0.473 0.000 0.192 58 D C 1.845 178.106 176.300 -0.064 0.000 1.001 58 D CA 3.476 57.417 54.000 -0.098 0.000 0.844 58 D CB 0.110 40.269 40.800 -1.068 0.000 0.944 58 D HN 0.174 8.164 8.370 -0.435 0.118 0.447 59 N N -1.106 117.478 118.700 -0.193 0.000 2.069 59 N HA -0.312 4.309 4.740 -0.199 0.000 0.196 59 N C 1.534 176.978 175.510 -0.110 0.000 1.024 59 N CA 2.613 55.568 53.050 -0.159 0.000 0.869 59 N CB -0.352 38.033 38.487 -0.170 0.000 1.035 59 N HN -0.133 8.048 8.380 -0.331 0.001 0.434 60 F N -3.331 116.484 119.950 -0.225 0.000 2.161 60 F HA -0.253 4.154 4.527 -0.199 0.000 0.300 60 F C 0.165 175.910 175.800 -0.093 0.000 1.089 60 F CA 2.320 60.239 58.000 -0.136 0.000 1.282 60 F CB 0.144 39.113 39.000 -0.053 0.000 1.010 60 F HN -0.472 7.966 8.300 0.379 0.089 0.485 61 V N -8.375 111.615 119.914 0.127 0.000 3.302 61 V HA 0.271 4.425 4.120 0.057 0.000 0.316 61 V C -1.218 174.937 176.094 0.102 0.000 1.111 61 V CA -3.165 59.183 62.300 0.080 0.000 1.029 61 V CB 2.438 34.272 31.823 0.018 0.000 1.170 61 V HN -0.484 7.687 8.190 0.173 0.122 0.452 62 K N -2.614 117.853 120.400 0.111 0.000 2.512 62 K HA 0.232 4.653 4.320 0.168 0.000 0.263 62 K C -1.989 174.691 176.600 0.134 0.000 0.966 62 K CA -2.367 53.994 56.287 0.124 0.000 0.851 62 K CB 4.478 37.009 32.500 0.052 0.000 1.395 62 K HN -0.403 7.896 8.250 0.083 0.000 0.440 63 L N 0.814 122.120 121.223 0.138 0.000 2.276 63 L HA 0.049 4.425 4.340 0.061 0.000 0.286 63 L C 0.125 177.032 176.870 0.060 0.000 1.061 63 L CA -0.875 54.014 54.840 0.083 0.000 0.807 63 L CB -0.180 41.921 42.059 0.071 0.000 1.177 63 L HN 0.163 8.486 8.230 0.155 0.000 0.429 64 L N 5.224 126.481 121.223 0.056 0.000 2.290 64 L HA 0.048 4.416 4.340 0.046 0.000 0.284 64 L C 0.112 177.002 176.870 0.032 0.000 1.078 64 L CA 0.185 55.055 54.840 0.051 0.000 0.815 64 L CB -0.099 42.004 42.059 0.072 0.000 1.162 64 L HN -0.283 7.984 8.230 0.062 0.000 0.435 65 S N 2.215 117.929 115.700 0.023 0.000 2.348 65 S HA -0.087 4.389 4.470 0.010 0.000 0.219 65 S C 1.011 175.611 174.600 -0.000 0.000 1.033 65 S CA 1.099 59.306 58.200 0.011 0.000 0.974 65 S CB 0.406 63.613 63.200 0.011 0.000 0.868 65 S HN 0.339 8.665 8.310 0.026 0.000 0.459 66 G N 0.385 109.186 108.800 0.000 0.000 2.429 66 G HA2 -0.021 3.925 3.960 -0.023 0.000 0.300 66 G HA3 -0.021 3.929 3.960 -0.016 0.000 0.300 66 G C -3.232 171.664 174.900 -0.007 0.000 1.598 66 G CA -0.503 44.590 45.100 -0.012 0.000 0.863 66 G HN -0.517 7.778 8.290 0.008 0.000 0.614 67 P HA 0.303 4.724 4.420 0.002 0.000 0.271 67 P C -0.704 176.592 177.300 -0.007 0.000 1.233 67 P CA -0.420 62.676 63.100 -0.007 0.000 0.764 67 P CB 1.063 32.754 31.700 -0.015 0.000 0.825 68 S N 3.082 118.781 115.700 -0.001 0.000 2.444 68 S HA -0.084 4.383 4.470 -0.004 0.000 0.223 68 S C -0.282 174.318 174.600 -0.001 0.000 1.054 68 S CA 0.471 58.670 58.200 -0.002 0.000 0.947 68 S CB 0.512 63.713 63.200 0.001 0.000 0.850 68 S HN 0.629 8.941 8.310 0.003 0.000 0.527 69 S N 0.711 116.412 115.700 0.002 0.000 2.677 69 S HA 0.294 4.764 4.470 0.000 0.000 0.304 69 S C -0.169 174.433 174.600 0.004 0.000 1.108 69 S CA -0.423 57.778 58.200 0.002 0.000 0.944 69 S CB 2.050 65.253 63.200 0.003 0.000 1.127 69 S HN -0.167 8.145 8.310 0.004 0.000 0.511 70 G N 0.000 108.802 108.800 0.004 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 70 G CA 0.000 45.103 45.100 0.005 0.000 0.502 70 G HN 0.000 8.292 8.290 0.003 0.000 0.925