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 1x43_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLND LKESSNNRKA RVLYDYDAAN STELSLLADE VITVFSVVGM DATA SEQUENCE DSDWLMGERG NQKGKVPITY LELLNSGPSS G 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -1.001 114.702 115.700 0.005 0.000 3.749 2 S HA -0.207 4.266 4.470 0.006 0.000 0.348 2 S C -0.530 174.075 174.600 0.009 0.000 1.045 2 S CA 0.282 58.486 58.200 0.006 0.000 1.051 2 S CB -0.070 63.133 63.200 0.005 0.000 0.898 2 S HN 0.341 8.654 8.310 0.005 0.000 0.472 3 S N 0.420 116.126 115.700 0.010 0.000 2.519 3 S HA 0.142 4.621 4.470 0.014 0.000 0.245 3 S C -0.065 174.543 174.600 0.014 0.000 1.152 3 S CA -0.067 58.141 58.200 0.013 0.000 1.175 3 S CB 0.547 63.754 63.200 0.012 0.000 0.829 3 S HN -0.182 8.133 8.310 0.008 0.000 0.472 4 G N 1.325 110.132 108.800 0.013 0.000 2.335 4 G HA2 -0.102 3.867 3.960 0.016 0.000 0.592 4 G HA3 -0.102 3.865 3.960 0.013 0.000 0.592 4 G C -1.793 173.113 174.900 0.010 0.000 1.442 4 G CA -0.224 44.883 45.100 0.013 0.000 0.976 4 G HN -0.339 7.873 8.290 0.012 0.085 0.652 5 S N -0.722 114.983 115.700 0.010 0.000 2.689 5 S HA 0.181 4.655 4.470 0.006 0.000 0.274 5 S C -0.214 174.389 174.600 0.006 0.000 1.176 5 S CA -0.262 57.943 58.200 0.007 0.000 1.014 5 S CB 0.851 64.055 63.200 0.007 0.000 1.071 5 S HN 0.135 8.452 8.310 0.011 0.000 0.478 6 S N 5.979 121.682 115.700 0.005 0.000 2.549 6 S HA 0.149 4.621 4.470 0.003 0.000 0.279 6 S C 0.641 175.243 174.600 0.003 0.000 1.321 6 S CA 0.354 58.556 58.200 0.003 0.000 1.054 6 S CB 0.553 63.755 63.200 0.003 0.000 0.899 6 S HN 0.082 8.395 8.310 0.005 0.000 0.497 7 G N 4.138 112.940 108.800 0.002 0.000 2.534 7 G HA2 0.102 4.064 3.960 0.002 0.000 0.220 7 G HA3 0.102 4.063 3.960 0.001 0.000 0.220 7 G C -1.449 173.452 174.900 0.001 0.000 1.699 7 G CA 0.046 45.147 45.100 0.002 0.000 0.769 7 G HN 0.616 8.907 8.290 0.002 0.000 0.632 8 L N -0.906 120.317 121.223 -0.000 0.000 2.256 8 L HA 0.465 4.805 4.340 -0.000 0.000 0.261 8 L C -0.865 176.004 176.870 -0.001 0.000 1.022 8 L CA -2.208 52.632 54.840 -0.001 0.000 0.828 8 L CB 0.453 42.511 42.059 -0.001 0.000 1.374 8 L HN -0.516 7.713 8.230 -0.001 0.000 0.436 9 N N 1.196 119.895 118.700 -0.001 0.000 2.801 9 N HA 0.180 4.919 4.740 -0.002 0.000 0.235 9 N C -1.590 173.918 175.510 -0.003 0.000 1.069 9 N CA -0.147 52.902 53.050 -0.002 0.000 0.946 9 N CB -0.233 38.253 38.487 -0.001 0.000 1.212 9 N HN 0.147 8.526 8.380 -0.001 0.000 0.509 10 D N 0.934 121.332 120.400 -0.003 0.000 2.857 10 D HA 0.203 4.841 4.640 -0.004 0.000 0.227 10 D C -0.779 175.518 176.300 -0.006 0.000 1.192 10 D CA 0.095 54.093 54.000 -0.004 0.000 0.857 10 D CB 3.083 43.880 40.800 -0.005 0.000 1.645 10 D HN -0.147 8.220 8.370 -0.004 0.000 0.482 11 L N 1.391 122.611 121.223 -0.006 0.000 2.301 11 L HA 0.236 4.571 4.340 -0.008 0.000 0.278 11 L C -0.275 176.590 176.870 -0.009 0.000 1.022 11 L CA -0.168 54.668 54.840 -0.007 0.000 0.854 11 L CB 0.296 42.352 42.059 -0.006 0.000 1.226 11 L HN 0.199 8.425 8.230 -0.005 0.000 0.429 12 K N 3.391 123.785 120.400 -0.011 0.000 2.687 12 K HA 0.284 4.597 4.320 -0.012 0.000 0.249 12 K C -0.420 176.169 176.600 -0.018 0.000 0.994 12 K CA 0.029 56.308 56.287 -0.013 0.000 0.913 12 K CB 1.282 33.774 32.500 -0.013 0.000 1.202 12 K HN 0.422 8.664 8.250 -0.012 0.000 0.460 13 E N 4.891 125.079 120.200 -0.019 0.000 1.964 13 E HA 0.147 4.480 4.350 -0.028 0.000 0.264 13 E C -0.914 175.669 176.600 -0.028 0.000 1.120 13 E CA -0.202 56.184 56.400 -0.024 0.000 1.061 13 E CB -1.257 28.430 29.700 -0.021 0.000 1.190 13 E HN 0.416 8.767 8.360 -0.016 0.000 0.459 14 S N 4.391 120.073 115.700 -0.032 0.000 2.577 14 S HA 0.197 4.650 4.470 -0.029 0.000 0.294 14 S C -0.906 173.666 174.600 -0.046 0.000 1.161 14 S CA 0.182 58.362 58.200 -0.032 0.000 1.143 14 S CB 0.392 63.577 63.200 -0.025 0.000 0.991 14 S HN -0.007 8.244 8.310 -0.032 0.040 0.475 15 S N 4.021 119.688 115.700 -0.054 0.000 2.533 15 S HA 0.103 4.526 4.470 -0.077 0.000 0.271 15 S C -1.473 173.085 174.600 -0.069 0.000 1.143 15 S CA 0.497 58.650 58.200 -0.080 0.000 0.891 15 S CB 1.397 64.525 63.200 -0.120 0.000 1.105 15 S HN 0.198 8.480 8.310 -0.046 0.000 0.468 16 N N 2.918 121.576 118.700 -0.070 0.000 2.804 16 N HA 0.261 4.979 4.740 -0.037 0.000 0.251 16 N C -1.331 174.154 175.510 -0.041 0.000 1.250 16 N CA -0.206 52.818 53.050 -0.043 0.000 0.820 16 N CB 0.214 38.688 38.487 -0.021 0.000 1.156 16 N HN 0.242 8.574 8.380 -0.080 0.000 0.512 17 N N -0.182 118.487 118.700 -0.053 0.000 2.563 17 N HA 0.455 5.212 4.740 0.029 0.000 0.288 17 N C -0.968 174.569 175.510 0.045 0.000 1.246 17 N CA -0.290 52.754 53.050 -0.011 0.000 0.946 17 N CB 1.591 40.015 38.487 -0.104 0.000 1.213 17 N HN -0.039 8.305 8.380 -0.061 0.000 0.578 18 R N -0.758 119.804 120.500 0.105 0.000 2.674 18 R HA 0.276 4.648 4.340 0.053 0.000 0.266 18 R C -1.859 174.490 176.300 0.081 0.000 1.016 18 R CA -1.193 54.955 56.100 0.081 0.000 1.062 18 R CB 2.197 32.546 30.300 0.082 0.000 1.142 18 R HN 0.503 8.880 8.270 0.178 0.000 0.517 19 K N -0.482 119.949 120.400 0.052 0.000 2.427 19 K HA 0.836 5.381 4.320 0.060 -0.189 0.252 19 K C -1.471 175.148 176.600 0.031 0.000 0.931 19 K CA -1.220 55.094 56.287 0.045 0.000 0.793 19 K CB 3.857 36.375 32.500 0.031 0.000 1.211 19 K HN 0.209 8.483 8.250 0.041 0.000 0.426 20 A N 1.877 124.714 122.820 0.029 0.000 2.515 20 A HA 0.356 4.680 4.320 0.007 0.000 0.298 20 A C -2.749 174.841 177.584 0.009 0.000 1.059 20 A CA -1.148 50.897 52.037 0.013 0.000 0.698 20 A CB 4.050 23.056 19.000 0.010 0.000 1.289 20 A HN 0.102 8.274 8.150 0.037 0.000 0.404 21 R N 1.827 122.324 120.500 -0.005 0.000 2.312 21 R HA 0.198 4.660 4.340 -0.003 -0.124 0.311 21 R C -0.643 175.643 176.300 -0.023 0.000 1.004 21 R CA -1.300 54.791 56.100 -0.014 0.000 0.902 21 R CB 1.688 31.971 30.300 -0.027 0.000 1.073 21 R HN -0.037 8.227 8.270 -0.010 0.000 0.457 22 V N 6.063 125.970 119.914 -0.011 0.000 2.637 22 V HA -0.097 4.205 4.120 0.024 -0.167 0.296 22 V C 0.342 176.379 176.094 -0.095 0.000 1.046 22 V CA 1.812 64.111 62.300 -0.001 0.000 1.066 22 V CB -0.019 31.835 31.823 0.051 0.000 0.968 22 V HN 0.785 8.850 8.190 -0.001 0.124 0.483 23 L N 7.530 128.647 121.223 -0.176 0.000 2.354 23 L HA -0.017 4.027 4.340 -0.494 0.000 0.212 23 L C -0.247 176.026 176.870 -0.994 0.000 1.091 23 L CA 1.439 55.911 54.840 -0.613 0.000 0.828 23 L CB 0.682 42.305 42.059 -0.726 0.000 0.973 23 L HN 0.849 9.051 8.230 -0.046 0.000 0.461 24 Y N -5.865 114.476 120.300 0.069 0.000 2.552 24 Y HA 0.114 4.708 4.550 0.074 0.000 0.337 24 Y C -1.714 174.329 175.900 0.238 0.000 1.094 24 Y CA -2.283 55.888 58.100 0.119 0.000 1.028 24 Y CB 2.871 41.365 38.460 0.057 0.000 1.321 24 Y HN -0.852 7.492 8.280 0.107 0.000 0.456 25 D N 0.644 121.233 120.400 0.316 0.000 2.363 25 D HA -0.288 4.503 4.640 0.211 -0.024 0.263 25 D C -1.574 174.897 176.300 0.286 0.000 1.258 25 D CA 0.464 54.607 54.000 0.239 0.000 0.907 25 D CB -0.742 40.143 40.800 0.143 0.000 1.107 25 D HN -0.027 8.508 8.370 0.274 0.000 0.495 26 Y N 3.182 123.548 120.300 0.111 0.000 2.376 26 Y HA 0.011 4.565 4.550 0.005 0.000 0.325 26 Y C -1.384 174.512 175.900 -0.006 0.000 1.199 26 Y CA 0.107 58.197 58.100 -0.016 0.000 1.206 26 Y CB 2.749 41.076 38.460 -0.222 0.000 1.229 26 Y HN -0.461 7.884 8.280 0.311 0.121 0.480 27 D N 5.087 124.883 120.400 -1.006 0.000 2.454 27 D HA 0.096 4.508 4.640 -0.381 0.000 0.247 27 D C -1.292 174.442 176.300 -0.944 0.000 1.129 27 D CA -1.552 52.033 54.000 -0.691 0.000 0.877 27 D CB 1.350 41.934 40.800 -0.361 0.000 1.082 27 D HN 0.058 7.577 8.370 -1.419 0.000 0.537 28 A N 3.316 125.846 122.820 -0.483 0.000 2.567 28 A HA -0.237 4.134 4.320 0.085 0.000 0.240 28 A C -0.230 177.287 177.584 -0.112 0.000 1.053 28 A CA 0.851 52.819 52.037 -0.115 0.000 0.755 28 A CB 0.633 19.675 19.000 0.070 0.000 0.978 28 A HN -0.131 7.856 8.150 -0.271 0.000 0.507 29 A N 5.449 128.252 122.820 -0.027 0.000 1.943 29 A HA -0.113 4.171 4.320 -0.060 0.000 0.213 29 A C -0.291 177.278 177.584 -0.024 0.000 1.181 29 A CA 0.984 53.003 52.037 -0.030 0.000 0.653 29 A CB 0.611 19.613 19.000 0.003 0.000 0.833 29 A HN 0.360 8.897 8.150 0.074 -0.342 0.451 30 N N -4.452 114.238 118.700 -0.015 0.000 2.509 30 N HA 0.100 4.826 4.740 -0.023 0.000 0.280 30 N C -0.341 175.160 175.510 -0.015 0.000 1.306 30 N CA -1.596 51.439 53.050 -0.025 0.000 0.782 30 N CB 2.266 40.727 38.487 -0.043 0.000 1.493 30 N HN -0.909 7.472 8.380 0.001 0.000 0.498 31 S N 0.426 116.116 115.700 -0.017 0.000 2.369 31 S HA -0.309 4.161 4.470 0.001 0.000 0.225 31 S C 1.157 175.753 174.600 -0.008 0.000 1.043 31 S CA 3.377 61.572 58.200 -0.008 0.000 1.074 31 S CB -0.501 62.693 63.200 -0.010 0.000 0.962 31 S HN 0.448 8.746 8.310 -0.021 0.000 0.433 32 T N -3.585 110.951 114.554 -0.030 0.000 2.718 32 T HA -0.385 3.945 4.350 -0.033 0.000 0.266 32 T C 0.894 175.575 174.700 -0.031 0.000 1.033 32 T CA 2.533 64.605 62.100 -0.046 0.000 1.151 32 T CB -0.425 68.387 68.868 -0.094 0.000 0.853 32 T HN -0.161 8.056 8.240 -0.038 0.000 0.466 33 E N 0.796 120.990 120.200 -0.011 0.000 2.319 33 E HA 0.074 4.693 4.350 0.078 -0.222 0.268 33 E C -1.571 175.101 176.600 0.121 0.000 1.050 33 E CA -0.217 56.230 56.400 0.080 0.000 0.878 33 E CB 1.471 31.258 29.700 0.146 0.000 1.066 33 E HN -0.580 7.640 8.360 -0.024 0.125 0.406 34 L N 0.471 121.808 121.223 0.190 0.000 2.341 34 L HA 0.382 4.786 4.340 0.106 0.000 0.267 34 L C -0.893 176.112 176.870 0.225 0.000 1.009 34 L CA -1.453 53.480 54.840 0.155 0.000 0.819 34 L CB 3.652 45.781 42.059 0.116 0.000 1.323 34 L HN -0.549 7.830 8.230 0.249 0.000 0.425 35 S N 1.116 116.896 115.700 0.132 0.000 2.545 35 S HA 0.030 4.655 4.470 0.113 -0.087 0.275 35 S C -1.145 173.541 174.600 0.144 0.000 1.299 35 S CA 0.645 58.910 58.200 0.110 0.000 1.048 35 S CB 0.521 63.736 63.200 0.025 0.000 0.938 35 S HN 0.048 8.412 8.310 0.090 0.000 0.496 36 L N 2.845 124.183 121.223 0.191 0.000 2.333 36 L HA 0.489 5.049 4.340 0.123 -0.146 0.269 36 L C -0.689 176.265 176.870 0.141 0.000 1.010 36 L CA -1.520 53.418 54.840 0.163 0.000 0.818 36 L CB 2.830 45.002 42.059 0.187 0.000 1.306 36 L HN 0.331 8.569 8.230 0.227 0.128 0.430 37 L N 0.063 121.351 121.223 0.108 0.000 2.313 37 L HA 0.286 4.686 4.340 0.100 0.000 0.268 37 L C -1.352 175.567 176.870 0.082 0.000 1.010 37 L CA -2.030 52.864 54.840 0.090 0.000 0.814 37 L CB 3.329 45.423 42.059 0.059 0.000 1.304 37 L HN 0.357 9.041 8.230 0.094 -0.398 0.441 38 A N -0.497 122.363 122.820 0.066 0.000 2.366 38 A HA -0.048 4.278 4.320 0.010 0.000 0.272 38 A C -0.479 177.102 177.584 -0.005 0.000 1.135 38 A CA 0.402 52.453 52.037 0.023 0.000 0.804 38 A CB -0.198 18.818 19.000 0.027 0.000 1.064 38 A HN 0.178 8.369 8.150 0.069 0.000 0.499 39 D N -2.562 117.816 120.400 -0.038 0.000 2.809 39 D HA -0.416 4.193 4.640 -0.051 0.000 0.234 39 D C -1.781 174.513 176.300 -0.010 0.000 1.111 39 D CA 1.681 55.660 54.000 -0.033 0.000 0.726 39 D CB -2.107 38.676 40.800 -0.027 0.000 1.089 39 D HN 0.138 8.468 8.370 -0.067 0.000 0.436 40 E N -4.785 115.415 120.200 -0.001 0.000 2.275 40 E HA 0.295 4.651 4.350 0.010 0.000 0.270 40 E C -1.847 174.763 176.600 0.016 0.000 0.882 40 E CA -1.562 54.846 56.400 0.014 0.000 0.758 40 E CB 3.493 33.210 29.700 0.028 0.000 1.195 40 E HN -0.402 7.955 8.360 -0.004 0.000 0.419 41 V N 6.016 125.940 119.914 0.017 0.000 2.394 41 V HA 0.713 5.062 4.120 0.020 -0.217 0.282 41 V C 0.113 176.227 176.094 0.033 0.000 1.031 41 V CA -0.567 61.746 62.300 0.021 0.000 0.881 41 V CB 1.222 33.053 31.823 0.014 0.000 0.982 41 V HN 0.397 8.596 8.190 0.015 0.000 0.451 42 I N 1.774 122.371 120.570 0.044 0.000 3.294 42 I HA 0.519 4.723 4.170 0.056 0.000 0.311 42 I C -1.552 174.613 176.117 0.081 0.000 1.111 42 I CA -2.891 58.446 61.300 0.062 0.000 0.976 42 I CB 3.075 41.118 38.000 0.072 0.000 1.260 42 I HN 0.094 8.329 8.210 0.041 0.000 0.474 43 T N 4.298 118.921 114.554 0.115 0.000 2.723 43 T HA 0.386 4.967 4.350 0.123 -0.157 0.297 43 T C -0.007 174.871 174.700 0.297 0.000 0.925 43 T CA 0.339 62.538 62.100 0.164 0.000 1.030 43 T CB -0.691 68.253 68.868 0.126 0.000 0.905 43 T HN 0.196 8.504 8.240 0.113 0.000 0.502 44 V N 3.382 123.450 119.914 0.256 0.000 2.547 44 V HA 0.979 5.427 4.120 0.141 -0.244 0.299 44 V C -2.068 174.247 176.094 0.368 0.000 1.040 44 V CA -2.830 59.600 62.300 0.218 0.000 0.913 44 V CB 2.382 34.246 31.823 0.068 0.000 0.992 44 V HN 0.750 8.940 8.190 0.181 0.108 0.449 45 F N 0.391 120.355 119.950 0.024 0.000 2.650 45 F HA 0.455 4.993 4.527 0.018 0.000 0.310 45 F C -1.645 174.172 175.800 0.029 0.000 1.112 45 F CA -1.701 56.312 58.000 0.022 0.000 0.986 45 F CB 2.471 41.483 39.000 0.019 0.000 1.285 45 F HN 0.084 8.127 8.300 -0.387 0.025 0.440 46 S N 1.982 117.738 115.700 0.094 0.000 2.545 46 S HA 0.081 4.523 4.470 -0.045 0.000 0.275 46 S C -0.141 174.498 174.600 0.064 0.000 1.299 46 S CA 0.099 58.314 58.200 0.025 0.000 1.048 46 S CB 0.426 63.651 63.200 0.042 0.000 0.938 46 S HN 0.101 8.505 8.310 0.157 0.000 0.496 47 V N 4.902 124.825 119.914 0.016 0.000 2.680 47 V HA 0.092 4.266 4.120 0.091 0.000 0.309 47 V C -0.661 175.451 176.094 0.029 0.000 1.052 47 V CA -1.065 61.262 62.300 0.045 0.000 0.908 47 V CB 2.871 34.710 31.823 0.026 0.000 1.001 47 V HN -0.184 7.993 8.190 -0.021 0.000 0.431 48 V N 6.514 126.450 119.914 0.037 0.000 2.790 48 V HA -0.343 3.791 4.120 0.024 0.000 0.304 48 V C 1.803 177.904 176.094 0.013 0.000 1.142 48 V CA 2.225 64.540 62.300 0.024 0.000 1.282 48 V CB -0.097 31.741 31.823 0.024 0.000 0.877 48 V HN 0.387 8.607 8.190 0.050 0.000 0.504 49 G N 6.087 114.892 108.800 0.009 0.000 2.458 49 G HA2 -0.368 3.593 3.960 0.001 0.000 0.237 49 G HA3 -0.368 3.590 3.960 -0.004 0.000 0.237 49 G C -0.554 174.344 174.900 -0.004 0.000 1.113 49 G CA 0.293 45.393 45.100 0.000 0.000 0.655 49 G HN 0.315 8.613 8.290 0.013 0.000 0.513 50 M N 1.631 121.229 119.600 -0.004 0.000 2.189 50 M HA -0.278 4.186 4.480 -0.026 0.000 0.285 50 M C -1.657 174.656 176.300 0.022 0.000 1.053 50 M CA 1.299 56.596 55.300 -0.004 0.000 1.091 50 M CB 0.781 33.378 32.600 -0.005 0.000 1.361 50 M HN -0.329 7.745 8.290 -0.001 0.215 0.416 51 D N 1.544 121.977 120.400 0.055 0.000 2.340 51 D HA 0.210 4.890 4.640 0.067 0.000 0.251 51 D C 0.457 176.830 176.300 0.122 0.000 1.080 51 D CA -0.313 53.749 54.000 0.104 0.000 0.971 51 D CB 0.930 41.834 40.800 0.173 0.000 1.137 51 D HN -0.051 8.353 8.370 0.056 0.000 0.475 52 S N -0.912 114.847 115.700 0.098 0.000 2.414 52 S HA -0.157 4.340 4.470 0.044 0.000 0.227 52 S C -0.053 174.571 174.600 0.040 0.000 1.022 52 S CA 1.941 60.175 58.200 0.058 0.000 0.958 52 S CB 0.307 63.530 63.200 0.038 0.000 0.797 52 S HN 0.268 8.634 8.310 0.095 0.000 0.493 53 D N -0.236 120.207 120.400 0.073 0.000 2.352 53 D HA 0.152 4.712 4.640 -0.134 0.000 0.236 53 D C -1.657 174.428 176.300 -0.359 0.000 1.148 53 D CA 0.277 54.219 54.000 -0.096 0.000 0.844 53 D CB -0.425 40.334 40.800 -0.068 0.000 0.933 53 D HN -0.063 8.399 8.370 0.154 0.000 0.507 54 W N -2.813 118.446 121.300 -0.069 0.000 3.439 54 W HA 0.353 5.163 4.660 -0.121 -0.222 0.323 54 W C -1.709 174.742 176.519 -0.114 0.000 1.174 54 W CA -0.305 56.978 57.345 -0.103 0.000 1.224 54 W CB 2.873 32.272 29.460 -0.103 0.000 1.348 54 W HN -0.780 7.372 8.180 0.145 0.115 0.498 55 L N -0.459 120.796 121.223 0.054 0.000 2.271 55 L HA 0.484 4.785 4.340 -0.066 0.000 0.265 55 L C -1.028 175.734 176.870 -0.181 0.000 1.013 55 L CA -2.059 52.739 54.840 -0.070 0.000 0.820 55 L CB 4.847 46.855 42.059 -0.085 0.000 1.352 55 L HN 0.882 9.019 8.230 0.028 0.111 0.443 56 M N 1.392 120.698 119.600 -0.490 0.000 2.151 56 M HA 0.437 4.811 4.480 -0.484 -0.184 0.349 56 M C -0.570 175.276 176.300 -0.756 0.000 1.284 56 M CA -2.163 52.603 55.300 -0.891 0.000 1.173 56 M CB 0.141 31.590 32.600 -1.919 0.000 1.469 56 M HN 0.518 8.386 8.290 -0.508 0.117 0.439 57 G N 4.888 113.554 108.800 -0.224 0.000 2.367 57 G HA2 0.397 4.650 3.960 0.080 0.000 0.314 57 G HA3 0.397 4.372 3.960 0.026 0.000 0.314 57 G C -2.764 172.220 174.900 0.140 0.000 1.130 57 G CA -1.189 43.921 45.100 0.016 0.000 0.864 57 G HN 0.539 8.731 8.290 -0.163 0.000 0.486 58 E N 4.609 124.945 120.200 0.227 0.000 2.182 58 E HA 0.733 5.391 4.350 0.177 -0.202 0.258 58 E C -1.528 175.144 176.600 0.120 0.000 0.879 58 E CA -1.553 54.966 56.400 0.198 0.000 0.754 58 E CB 2.617 32.458 29.700 0.234 0.000 1.162 58 E HN -0.270 8.230 8.360 0.232 0.000 0.419 59 R N 4.819 125.375 120.500 0.093 0.000 2.740 59 R HA 0.199 4.578 4.340 0.065 0.000 0.273 59 R C -0.777 175.558 176.300 0.057 0.000 0.998 59 R CA -0.606 55.536 56.100 0.070 0.000 0.900 59 R CB 3.222 33.564 30.300 0.069 0.000 1.223 59 R HN 0.490 8.817 8.270 0.095 0.000 0.466 60 G N 4.628 113.455 108.800 0.045 0.000 2.369 60 G HA2 -0.314 3.665 3.960 0.031 0.000 0.286 60 G HA3 -0.314 3.667 3.960 0.035 0.000 0.286 60 G C -0.831 174.091 174.900 0.036 0.000 0.938 60 G CA 1.014 46.136 45.100 0.036 0.000 1.271 60 G HN 0.349 8.665 8.290 0.043 0.000 0.488 61 N N -1.703 117.019 118.700 0.036 0.000 2.701 61 N HA -0.422 4.338 4.740 0.034 0.000 0.250 61 N C -1.330 174.204 175.510 0.040 0.000 1.046 61 N CA 1.311 54.381 53.050 0.034 0.000 0.733 61 N CB -0.324 38.178 38.487 0.024 0.000 0.973 61 N HN 0.204 8.605 8.380 0.035 0.000 0.541 62 Q N -3.236 116.595 119.800 0.052 0.000 2.456 62 Q HA 0.183 4.553 4.340 0.051 0.000 0.283 62 Q C -1.906 174.143 176.000 0.081 0.000 1.084 62 Q CA -1.230 54.607 55.803 0.057 0.000 0.801 62 Q CB 4.814 33.582 28.738 0.049 0.000 1.434 62 Q HN -0.120 8.044 8.270 0.057 0.140 0.419 63 K N -0.619 119.830 120.400 0.081 0.000 2.469 63 K HA 0.983 5.594 4.320 0.120 -0.219 0.254 63 K C -1.083 175.553 176.600 0.060 0.000 0.939 63 K CA -1.670 54.677 56.287 0.101 0.000 0.812 63 K CB 4.364 36.952 32.500 0.147 0.000 1.301 63 K HN 0.110 8.398 8.250 0.064 0.000 0.433 64 G N -0.500 108.323 108.800 0.037 0.000 2.489 64 G HA2 0.240 4.249 3.960 0.001 0.000 0.305 64 G HA3 0.240 4.227 3.960 0.042 -0.001 0.305 64 G C -2.538 172.361 174.900 -0.002 0.000 1.311 64 G CA 0.479 45.590 45.100 0.018 0.000 0.813 64 G HN 0.134 8.444 8.290 0.032 0.000 0.480 65 K N 0.976 121.394 120.400 0.031 0.000 2.227 65 K HA 0.811 5.375 4.320 0.061 -0.207 0.280 65 K C -0.419 176.380 176.600 0.332 0.000 1.041 65 K CA -0.780 55.580 56.287 0.122 0.000 0.905 65 K CB 1.563 34.053 32.500 -0.018 0.000 1.068 65 K HN 0.307 8.446 8.250 0.017 0.121 0.470 66 V N -0.741 119.314 119.914 0.235 0.000 2.555 66 V HA 0.600 4.691 4.120 -0.050 0.000 0.302 66 V C -2.750 173.137 176.094 -0.345 0.000 1.038 66 V CA -4.788 57.501 62.300 -0.018 0.000 0.887 66 V CB 1.135 32.919 31.823 -0.065 0.000 0.991 66 V HN 1.040 9.206 8.190 0.147 0.113 0.434 67 P HA 0.302 3.853 4.420 -1.784 -0.200 0.270 67 P C 0.624 177.610 177.300 -0.524 0.000 1.242 67 P CA -1.098 61.254 63.100 -1.247 0.000 0.768 67 P CB -0.031 30.813 31.700 -1.427 0.000 0.820 68 I N 4.905 125.225 120.570 -0.417 0.000 2.423 68 I HA -0.403 3.682 4.170 -0.142 0.000 0.254 68 I C 1.561 177.616 176.117 -0.103 0.000 1.151 68 I CA 3.050 64.236 61.300 -0.191 0.000 1.421 68 I CB -0.191 37.720 38.000 -0.149 0.000 1.079 68 I HN -0.148 7.730 8.210 -0.554 0.000 0.431 69 T N -2.745 111.748 114.554 -0.102 0.000 2.977 69 T HA -0.277 4.040 4.350 -0.054 0.000 0.271 69 T C 0.652 175.367 174.700 0.025 0.000 1.105 69 T CA 3.129 65.213 62.100 -0.026 0.000 1.116 69 T CB -0.193 68.662 68.868 -0.022 0.000 0.878 69 T HN 0.017 8.101 8.240 -0.217 0.026 0.509 70 Y N -1.900 118.326 120.300 -0.123 0.000 2.458 70 Y HA 0.158 4.808 4.550 0.166 0.000 0.254 70 Y C -1.716 174.167 175.900 -0.029 0.000 1.120 70 Y CA -0.323 57.779 58.100 0.003 0.000 1.282 70 Y CB 1.142 39.581 38.460 -0.034 0.000 1.109 70 Y HN -0.404 7.815 8.280 0.199 0.180 0.526 71 L N -3.081 118.179 121.223 0.062 0.000 2.325 71 L HA 0.386 4.871 4.340 0.017 -0.134 0.278 71 L C -0.579 176.284 176.870 -0.013 0.000 1.023 71 L CA -1.388 53.459 54.840 0.010 0.000 0.811 71 L CB 1.791 43.842 42.059 -0.014 0.000 1.249 71 L HN -0.591 7.470 8.230 0.034 0.189 0.431 72 E N 3.175 123.363 120.200 -0.020 0.000 2.546 72 E HA 0.246 4.581 4.350 -0.024 0.000 0.227 72 E C -0.691 175.899 176.600 -0.016 0.000 1.009 72 E CA -2.285 54.100 56.400 -0.025 0.000 0.813 72 E CB 0.836 30.512 29.700 -0.039 0.000 1.269 72 E HN 0.050 8.398 8.360 -0.019 0.000 0.432 73 L N 4.638 125.855 121.223 -0.011 0.000 2.810 73 L HA -0.294 4.048 4.340 0.003 0.000 0.279 73 L C 0.228 177.096 176.870 -0.004 0.000 1.144 73 L CA 0.722 55.560 54.840 -0.003 0.000 0.998 73 L CB -1.166 40.893 42.059 -0.000 0.000 1.342 73 L HN 0.474 8.696 8.230 -0.014 0.000 0.473 74 L N 4.617 125.839 121.223 -0.002 0.000 2.536 74 L HA -0.070 4.265 4.340 -0.008 0.000 0.282 74 L C -0.562 176.308 176.870 -0.001 0.000 1.174 74 L CA -0.336 54.501 54.840 -0.004 0.000 0.989 74 L CB -1.866 40.191 42.059 -0.004 0.000 1.311 74 L HN -0.175 8.056 8.230 0.001 0.000 0.455 75 N N 5.437 124.136 118.700 -0.002 0.000 2.508 75 N HA 0.010 4.751 4.740 0.002 0.000 0.253 75 N C -0.655 174.854 175.510 -0.001 0.000 1.145 75 N CA 0.280 53.329 53.050 -0.000 0.000 0.973 75 N CB -0.096 38.391 38.487 -0.001 0.000 1.305 75 N HN 0.077 8.454 8.380 -0.005 0.000 0.506 76 S N 2.505 118.205 115.700 -0.000 0.000 2.603 76 S HA 0.061 4.530 4.470 -0.001 0.000 0.274 76 S C -0.484 174.116 174.600 0.000 0.000 1.168 76 S CA -0.197 58.003 58.200 -0.001 0.000 0.963 76 S CB 1.565 64.764 63.200 -0.002 0.000 1.078 76 S HN -0.098 8.213 8.310 0.002 0.000 0.477 77 G N 2.927 111.727 108.800 0.000 0.000 2.528 77 G HA2 0.258 4.219 3.960 0.001 0.000 0.289 77 G HA3 0.258 4.218 3.960 0.000 0.000 0.289 77 G C -1.915 172.985 174.900 -0.000 0.000 1.192 77 G CA -0.841 44.259 45.100 0.000 0.000 0.921 77 G HN -0.069 8.221 8.290 -0.000 0.000 0.512 78 P HA 0.108 4.527 4.420 -0.001 0.000 0.275 78 P C -1.372 175.927 177.300 -0.001 0.000 1.270 78 P CA -0.901 62.199 63.100 -0.000 0.000 0.791 78 P CB 1.150 32.850 31.700 -0.000 0.000 1.089 79 S N -0.045 115.655 115.700 -0.001 0.000 2.426 79 S HA 0.118 4.587 4.470 -0.001 0.000 0.236 79 S C -0.591 174.008 174.600 -0.001 0.000 1.368 79 S CA -0.889 57.310 58.200 -0.001 0.000 1.154 79 S CB -0.401 62.798 63.200 -0.001 0.000 1.037 79 S HN -0.047 8.263 8.310 -0.001 0.000 0.481 80 S N 4.937 120.637 115.700 -0.001 0.000 2.811 80 S HA -0.106 4.363 4.470 -0.001 0.000 0.325 80 S C 0.144 174.743 174.600 -0.001 0.000 1.224 80 S CA 1.107 59.306 58.200 -0.001 0.000 1.125 80 S CB 0.628 63.828 63.200 -0.001 0.000 0.867 80 S HN 0.334 8.644 8.310 -0.001 0.000 0.512 81 G N 0.000 108.799 108.800 -0.001 0.000 0.000 81 G HA2 0.000 nan 3.960 nan 0.000 0.000 81 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 81 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 81 G HN 0.000 8.289 8.290 -0.001 0.000 0.000