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 1pse_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIERGSKVKI LRKESYWYGD VGTVASIDKS GIIYPVIVRF NKVNYNGFSG DATA SEQUENCE SAGGLNTNNF AEHELEVVG 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 A HA 0.000 4.331 4.320 0.018 0.000 0.000 1 A C 0.000 177.594 177.584 0.017 0.000 0.000 1 A CA 0.000 52.047 52.037 0.017 0.000 0.000 1 A CB 0.000 19.005 19.000 0.009 0.000 0.000 2 I N -0.153 120.425 120.570 0.012 0.000 7.322 2 I HA -0.249 3.924 4.170 0.004 0.000 0.126 2 I C -1.076 175.045 176.117 0.007 0.000 1.835 2 I CA 0.170 61.477 61.300 0.011 0.000 2.047 2 I CB -0.732 37.282 38.000 0.024 0.000 3.627 2 I HN -0.045 8.170 8.210 0.009 0.000 0.172 3 E N 2.976 123.174 120.200 -0.002 0.000 2.359 3 E HA 0.040 4.390 4.350 0.000 0.000 0.255 3 E C -0.127 176.467 176.600 -0.010 0.000 1.191 3 E CA -0.998 55.398 56.400 -0.005 0.000 0.952 3 E CB 1.107 30.802 29.700 -0.010 0.000 1.152 3 E HN -0.198 8.158 8.360 -0.007 0.000 0.496 4 R N -0.155 120.338 120.500 -0.011 0.000 2.254 4 R HA -0.178 4.153 4.340 -0.015 0.000 0.318 4 R C 0.739 177.023 176.300 -0.027 0.000 1.031 4 R CA 0.821 56.912 56.100 -0.016 0.000 0.905 4 R CB -0.045 30.249 30.300 -0.010 0.000 1.050 4 R HN 0.286 8.551 8.270 -0.009 0.000 0.456 5 G N 5.777 114.553 108.800 -0.039 0.000 2.143 5 G HA2 -0.413 3.610 3.960 -0.067 0.000 0.248 5 G HA3 -0.413 3.520 3.960 -0.045 0.000 0.248 5 G C -1.195 173.670 174.900 -0.058 0.000 0.991 5 G CA -0.109 44.959 45.100 -0.053 0.000 0.689 5 G HN 0.322 8.490 8.290 -0.040 0.097 0.522 6 S N 0.541 116.208 115.700 -0.054 0.000 2.672 6 S HA 0.026 4.465 4.470 -0.050 0.000 0.276 6 S C -0.404 174.152 174.600 -0.075 0.000 1.207 6 S CA -0.868 57.300 58.200 -0.054 0.000 1.002 6 S CB 1.612 64.790 63.200 -0.038 0.000 0.998 6 S HN -0.722 7.520 8.310 -0.048 0.040 0.542 7 K N 3.335 123.692 120.400 -0.072 0.000 2.285 7 K HA 0.150 4.399 4.320 -0.118 0.000 0.286 7 K C -0.759 175.794 176.600 -0.080 0.000 1.072 7 K CA 0.205 56.438 56.287 -0.089 0.000 0.913 7 K CB -0.050 32.403 32.500 -0.077 0.000 1.067 7 K HN 0.280 8.495 8.250 -0.059 0.000 0.479 8 V N -0.653 119.202 119.914 -0.097 0.000 2.409 8 V HA 0.407 4.492 4.120 -0.058 0.000 0.291 8 V C -1.671 174.374 176.094 -0.082 0.000 1.020 8 V CA -2.670 59.584 62.300 -0.076 0.000 0.848 8 V CB 1.938 33.722 31.823 -0.064 0.000 0.990 8 V HN 0.035 8.145 8.190 -0.132 0.000 0.430 9 K N 7.749 128.109 120.400 -0.068 0.000 2.338 9 K HA 0.177 4.629 4.320 -0.061 -0.168 0.290 9 K C -0.223 176.327 176.600 -0.084 0.000 1.069 9 K CA -0.943 55.304 56.287 -0.066 0.000 0.941 9 K CB 0.637 33.100 32.500 -0.061 0.000 1.023 9 K HN -0.324 7.800 8.250 -0.057 0.091 0.477 10 I N 6.659 127.175 120.570 -0.091 0.000 2.683 10 I HA -0.247 3.678 4.170 -0.410 0.000 0.286 10 I C -0.698 175.379 176.117 -0.066 0.000 1.175 10 I CA 0.044 61.203 61.300 -0.234 0.000 1.429 10 I CB -1.211 36.647 38.000 -0.238 0.000 1.371 10 I HN 0.278 8.471 8.210 -0.029 0.000 0.569 11 L N 6.997 128.175 121.223 -0.074 0.000 3.110 11 L HA 0.111 4.709 4.340 0.429 0.000 0.266 11 L C -1.647 175.267 176.870 0.074 0.000 1.257 11 L CA -1.318 53.628 54.840 0.177 0.000 1.038 11 L CB -0.241 41.875 42.059 0.094 0.000 1.395 11 L HN -0.408 7.673 8.230 -0.247 0.000 0.566 12 R N -0.245 120.226 120.500 -0.048 0.000 2.216 12 R HA -0.069 4.194 4.340 -0.129 0.000 0.332 12 R C -0.081 175.851 176.300 -0.613 0.000 1.056 12 R CA -0.238 55.760 56.100 -0.169 0.000 0.901 12 R CB -0.180 30.166 30.300 0.076 0.000 1.039 12 R HN -0.381 7.786 8.270 -0.056 0.070 0.456 13 K N 5.124 125.106 120.400 -0.696 0.000 1.971 13 K HA -0.325 2.914 4.320 -1.802 0.000 0.221 13 K C 0.738 177.041 176.600 -0.495 0.000 1.050 13 K CA 2.902 58.646 56.287 -0.905 0.000 0.967 13 K CB -0.082 32.172 32.500 -0.410 0.000 0.733 13 K HN 0.390 8.399 8.250 -0.402 0.000 0.445 14 E N 0.662 120.724 120.200 -0.232 0.000 1.791 14 E HA -0.062 4.236 4.350 -0.087 0.000 0.263 14 E C -1.248 175.307 176.600 -0.076 0.000 1.213 14 E CA 0.496 56.830 56.400 -0.110 0.000 0.991 14 E CB -0.557 29.101 29.700 -0.070 0.000 1.068 14 E HN -0.097 8.145 8.360 -0.198 0.000 0.417 15 S N 2.830 118.506 115.700 -0.039 0.000 2.543 15 S HA 0.117 4.546 4.470 -0.068 0.000 0.271 15 S C -0.253 174.331 174.600 -0.027 0.000 1.148 15 S CA -1.339 56.852 58.200 -0.015 0.000 0.914 15 S CB 1.064 64.326 63.200 0.103 0.000 1.096 15 S HN -0.343 7.936 8.310 -0.021 0.018 0.471 16 Y N 7.356 127.426 120.300 -0.383 0.000 2.483 16 Y HA -0.065 4.322 4.550 -0.271 0.000 0.291 16 Y C -1.000 174.648 175.900 -0.421 0.000 1.143 16 Y CA 1.420 59.215 58.100 -0.509 0.000 1.289 16 Y CB 0.351 38.276 38.460 -0.891 0.000 0.983 16 Y HN 0.499 8.630 8.280 -0.248 0.000 0.556 17 W N -3.826 117.366 121.300 -0.180 0.000 2.128 17 W HA 0.130 4.579 4.660 -0.352 0.000 0.356 17 W C -1.259 175.217 176.519 -0.071 0.000 0.891 17 W CA -1.904 55.282 57.345 -0.264 0.000 2.408 17 W CB -0.807 28.365 29.460 -0.480 0.000 1.234 17 W HN -0.599 7.398 8.180 -0.213 0.055 0.597 18 Y N 2.602 122.904 120.300 0.003 0.000 2.526 18 Y HA -0.311 4.209 4.550 -0.051 0.000 0.330 18 Y C 0.541 176.434 175.900 -0.011 0.000 1.156 18 Y CA 1.666 59.754 58.100 -0.021 0.000 1.419 18 Y CB 0.108 38.553 38.460 -0.026 0.000 1.250 18 Y HN -0.429 7.900 8.280 0.182 0.060 0.540 19 G N 7.909 116.395 108.800 -0.523 0.000 2.225 19 G HA2 -0.512 3.120 3.960 -0.547 0.000 0.254 19 G HA3 -0.512 3.121 3.960 -0.545 0.000 0.254 19 G C -0.895 173.888 174.900 -0.195 0.000 0.988 19 G CA -0.300 44.502 45.100 -0.498 0.000 0.625 19 G HN 0.372 8.475 8.290 -0.311 0.000 0.527 20 D N 0.146 120.503 120.400 -0.073 0.000 2.539 20 D HA 0.331 4.941 4.640 -0.050 0.000 0.276 20 D C -1.561 174.745 176.300 0.010 0.000 1.206 20 D CA -0.964 53.029 54.000 -0.012 0.000 1.081 20 D CB 2.316 43.148 40.800 0.054 0.000 1.142 20 D HN -0.601 7.664 8.370 -0.027 0.089 0.595 21 V N -2.700 117.212 119.914 -0.004 0.000 2.577 21 V HA 0.445 4.716 4.120 -0.043 -0.176 0.303 21 V C -0.358 175.636 176.094 -0.167 0.000 1.042 21 V CA -1.689 60.575 62.300 -0.060 0.000 0.872 21 V CB 3.071 34.842 31.823 -0.087 0.000 0.998 21 V HN 0.011 8.191 8.190 -0.017 0.000 0.423 22 G N 4.882 113.483 108.800 -0.332 0.000 2.454 22 G HA2 0.602 4.074 3.960 -0.832 0.000 0.329 22 G HA3 0.602 3.597 3.960 -1.701 -0.056 0.329 22 G C -2.197 172.390 174.900 -0.521 0.000 1.177 22 G CA -1.554 43.029 45.100 -0.862 0.000 0.951 22 G HN 0.257 8.417 8.290 -0.217 0.000 0.485 23 T N 4.881 119.143 114.554 -0.487 0.000 2.723 23 T HA 0.226 4.585 4.350 -0.215 -0.138 0.297 23 T C 0.635 175.198 174.700 -0.228 0.000 0.925 23 T CA 0.684 62.619 62.100 -0.275 0.000 1.030 23 T CB 0.252 68.992 68.868 -0.213 0.000 0.905 23 T HN -0.279 7.519 8.240 -0.598 0.082 0.502 24 V N 8.254 128.077 119.914 -0.153 0.000 2.644 24 V HA -0.504 3.573 4.120 -0.072 0.000 0.305 24 V C -0.975 175.080 176.094 -0.064 0.000 1.053 24 V CA 1.791 64.040 62.300 -0.084 0.000 1.186 24 V CB -0.909 30.887 31.823 -0.046 0.000 0.895 24 V HN -0.053 8.052 8.190 -0.141 0.000 0.490 25 A N 7.390 130.188 122.820 -0.037 0.000 1.944 25 A HA 0.294 4.593 4.320 -0.035 0.000 0.207 25 A C -0.938 176.644 177.584 -0.003 0.000 1.265 25 A CA 0.842 52.865 52.037 -0.023 0.000 0.712 25 A CB 1.817 20.811 19.000 -0.010 0.000 0.915 25 A HN 0.158 8.297 8.150 -0.019 0.000 0.470 26 S N -5.973 109.734 115.700 0.013 0.000 2.597 26 S HA 0.194 4.672 4.470 0.013 0.000 0.274 26 S C -2.397 172.222 174.600 0.033 0.000 1.132 26 S CA -0.682 57.529 58.200 0.018 0.000 0.835 26 S CB 1.906 65.117 63.200 0.017 0.000 1.092 26 S HN -0.767 7.556 8.310 0.022 0.000 0.457 27 I N -0.444 120.145 120.570 0.032 0.000 2.793 27 I HA 0.175 4.377 4.170 0.053 0.000 0.313 27 I C -1.409 174.730 176.117 0.038 0.000 0.998 27 I CA -1.061 60.264 61.300 0.042 0.000 1.140 27 I CB 1.451 39.474 38.000 0.039 0.000 1.327 27 I HN 0.047 8.272 8.210 0.025 0.000 0.491 28 D N 2.603 123.029 120.400 0.043 0.000 2.425 28 D HA 0.060 4.718 4.640 0.030 0.000 0.240 28 D C -0.304 176.015 176.300 0.032 0.000 1.080 28 D CA -0.633 53.389 54.000 0.035 0.000 0.836 28 D CB 1.297 42.119 40.800 0.038 0.000 1.125 28 D HN 0.191 8.513 8.370 0.052 0.079 0.525 29 K N 6.516 126.931 120.400 0.025 0.000 3.165 29 K HA 0.129 4.464 4.320 0.026 0.000 0.259 29 K C -0.466 176.145 176.600 0.018 0.000 1.282 29 K CA -0.536 55.765 56.287 0.022 0.000 1.259 29 K CB -0.942 31.569 32.500 0.019 0.000 1.546 29 K HN 0.429 8.693 8.250 0.023 0.000 0.384 30 S N -0.951 114.760 115.700 0.018 0.000 2.517 30 S HA 0.074 4.550 4.470 0.010 0.000 0.228 30 S C 0.636 175.241 174.600 0.009 0.000 1.060 30 S CA 0.498 58.706 58.200 0.012 0.000 0.937 30 S CB 1.010 64.217 63.200 0.010 0.000 0.840 30 S HN -0.186 8.052 8.310 0.022 0.085 0.546 31 G N 0.185 108.991 108.800 0.009 0.000 2.273 31 G HA2 -0.222 3.745 3.960 0.012 0.000 0.162 31 G HA3 -0.222 3.739 3.960 0.002 0.000 0.162 31 G C -0.435 174.459 174.900 -0.010 0.000 1.006 31 G CA -0.462 44.641 45.100 0.004 0.000 0.704 31 G HN 0.345 8.643 8.290 0.014 0.000 0.487 32 I N -2.901 117.660 120.570 -0.016 0.000 3.393 32 I HA -0.080 4.054 4.170 -0.060 0.000 0.221 32 I C -0.771 175.295 176.117 -0.085 0.000 1.310 32 I CA 0.282 61.552 61.300 -0.051 0.000 0.936 32 I CB 0.329 38.304 38.000 -0.041 0.000 1.610 32 I HN -0.580 7.627 8.210 -0.004 0.000 0.896 33 I N -1.458 118.985 120.570 -0.212 0.000 3.035 33 I HA -0.096 3.977 4.170 -0.163 0.000 0.271 33 I C -1.282 174.630 176.117 -0.342 0.000 1.190 33 I CA 0.812 61.894 61.300 -0.363 0.000 1.472 33 I CB 0.903 38.498 38.000 -0.675 0.000 1.116 33 I HN -0.113 7.952 8.210 -0.241 0.000 0.443 34 Y N -2.852 117.453 120.300 0.008 0.000 2.658 34 Y HA 0.406 5.058 4.550 0.006 -0.098 0.362 34 Y C -1.890 174.005 175.900 -0.007 0.000 1.017 34 Y CA -4.750 53.344 58.100 -0.011 0.000 1.134 34 Y CB -0.695 37.722 38.460 -0.072 0.000 1.144 34 Y HN -0.537 7.638 8.280 -0.175 0.000 0.655 35 P HA 0.003 4.465 4.420 0.071 0.000 0.235 35 P C -1.272 176.084 177.300 0.094 0.000 1.177 35 P CA 0.162 63.315 63.100 0.088 0.000 0.785 35 P CB 1.007 32.745 31.700 0.064 0.000 0.885 36 V N 1.340 121.328 119.914 0.123 0.000 2.389 36 V HA -0.026 4.149 4.120 0.090 0.000 0.264 36 V C -1.033 175.145 176.094 0.139 0.000 1.049 36 V CA -1.078 61.294 62.300 0.120 0.000 0.932 36 V CB -1.048 30.855 31.823 0.134 0.000 1.011 36 V HN -0.586 7.656 8.190 0.155 0.041 0.475 37 I N 10.315 130.951 120.570 0.109 0.000 2.312 37 I HA 0.398 4.870 4.170 0.134 -0.221 0.291 37 I C -1.371 174.836 176.117 0.149 0.000 1.031 37 I CA -1.299 60.077 61.300 0.126 0.000 1.293 37 I CB 1.412 39.465 38.000 0.088 0.000 1.403 37 I HN -0.153 8.107 8.210 0.085 0.000 0.484 38 V N 8.638 128.714 119.914 0.269 0.000 2.997 38 V HA 0.083 4.196 4.120 -0.011 0.000 0.311 38 V C -1.693 174.358 176.094 -0.071 0.000 1.066 38 V CA -1.143 61.216 62.300 0.098 0.000 1.039 38 V CB 1.679 33.625 31.823 0.205 0.000 1.081 38 V HN 0.081 8.513 8.190 0.404 0.000 0.467 39 R N 0.420 120.634 120.500 -0.478 0.000 2.668 39 R HA 0.407 4.787 4.340 -0.122 -0.113 0.279 39 R C -0.817 174.848 176.300 -1.058 0.000 0.976 39 R CA -1.051 54.785 56.100 -0.440 0.000 0.978 39 R CB 2.767 32.901 30.300 -0.276 0.000 1.133 39 R HN -0.224 7.627 8.270 -0.516 0.109 0.484 40 F N 0.829 120.561 119.950 -0.365 0.000 2.607 40 F HA 0.253 4.460 4.527 -0.533 0.000 0.322 40 F C -0.630 174.881 175.800 -0.483 0.000 1.176 40 F CA -0.393 57.208 58.000 -0.665 0.000 0.977 40 F CB 3.294 41.301 39.000 -1.656 0.000 1.242 40 F HN 0.028 8.240 8.300 -0.146 0.000 0.465 41 N N 2.679 121.250 118.700 -0.215 0.000 2.289 41 N HA -0.256 4.432 4.740 -0.086 0.000 0.184 41 N C -0.054 175.413 175.510 -0.072 0.000 1.016 41 N CA 1.634 54.614 53.050 -0.116 0.000 0.872 41 N CB -0.004 38.427 38.487 -0.094 0.000 0.973 41 N HN 0.281 8.516 8.380 -0.241 0.000 0.433 42 K N -0.719 119.598 120.400 -0.138 0.000 2.286 42 K HA -0.118 4.268 4.320 0.109 0.000 0.256 42 K C -1.993 174.732 176.600 0.208 0.000 0.999 42 K CA 0.650 56.976 56.287 0.064 0.000 0.908 42 K CB 0.485 33.062 32.500 0.129 0.000 0.981 42 K HN -0.267 7.777 8.250 -0.292 0.031 0.500 43 V N -1.172 118.920 119.914 0.297 0.000 3.159 43 V HA 0.211 4.434 4.120 0.172 0.000 0.308 43 V C -1.367 174.753 176.094 0.044 0.000 1.190 43 V CA -1.620 60.768 62.300 0.147 0.000 1.037 43 V CB 3.521 35.381 31.823 0.061 0.000 1.060 43 V HN 0.086 8.472 8.190 0.327 0.000 0.437 44 N N 0.881 119.386 118.700 -0.326 0.000 2.284 44 N HA 0.140 4.752 4.740 -0.214 0.000 0.300 44 N C -1.683 173.391 175.510 -0.727 0.000 1.047 44 N CA -0.757 52.063 53.050 -0.383 0.000 0.821 44 N CB 2.376 40.659 38.487 -0.339 0.000 1.337 44 N HN 0.330 8.414 8.380 -0.493 0.000 0.482 45 Y N -0.283 120.008 120.300 -0.014 0.000 2.979 45 Y HA 0.020 4.502 4.550 -0.114 0.000 0.251 45 Y C -1.550 174.488 175.900 0.229 0.000 1.092 45 Y CA -0.835 57.291 58.100 0.043 0.000 1.206 45 Y CB 1.028 39.493 38.460 0.008 0.000 1.254 45 Y HN 0.224 8.500 8.280 -0.005 0.000 0.625 46 N N 0.042 118.907 118.700 0.275 0.000 2.626 46 N HA 0.118 4.973 4.740 0.193 0.000 0.242 46 N C 0.332 175.921 175.510 0.131 0.000 1.005 46 N CA -0.571 52.584 53.050 0.174 0.000 0.905 46 N CB -0.295 38.229 38.487 0.060 0.000 1.128 46 N HN -0.770 7.901 8.380 0.147 -0.203 0.512 47 G N 3.972 112.826 108.800 0.090 0.000 2.438 47 G HA2 -0.270 3.565 3.960 -0.208 0.000 0.272 47 G HA3 -0.270 3.657 3.960 -0.054 0.000 0.272 47 G C -0.453 174.430 174.900 -0.028 0.000 0.991 47 G CA 0.428 45.484 45.100 -0.073 0.000 1.348 47 G HN 0.463 8.819 8.290 0.110 0.000 0.483 48 F N 0.533 120.478 119.950 -0.008 0.000 2.855 48 F HA 0.105 4.601 4.527 -0.052 0.000 0.317 48 F C -0.445 175.349 175.800 -0.010 0.000 1.169 48 F CA -3.160 54.826 58.000 -0.024 0.000 1.299 48 F CB -0.542 38.449 39.000 -0.015 0.000 0.962 48 F HN -0.501 7.226 8.300 -0.955 0.000 0.506 49 S N -0.671 114.854 115.700 -0.292 0.000 3.513 49 S HA -0.276 4.076 4.470 -0.196 0.000 0.636 49 S C 0.383 174.833 174.600 -0.249 0.000 2.452 49 S CA 0.059 58.141 58.200 -0.198 0.000 2.644 49 S CB 0.358 63.534 63.200 -0.041 0.000 0.331 49 S HN -0.240 7.815 8.310 -0.313 0.067 1.787 50 G N 0.217 108.966 108.800 -0.085 0.000 4.464 50 G HA2 0.109 4.048 3.960 -0.035 0.000 0.297 50 G HA3 0.109 4.054 3.960 -0.024 0.000 0.297 50 G C -1.537 173.418 174.900 0.091 0.000 1.342 50 G CA -0.151 44.941 45.100 -0.013 0.000 1.335 50 G HN 0.009 8.266 8.290 -0.055 0.000 0.609 51 S N 2.187 118.004 115.700 0.195 0.000 2.609 51 S HA 0.042 4.589 4.470 0.129 0.000 0.250 51 S C -0.573 174.156 174.600 0.215 0.000 1.112 51 S CA 0.465 58.764 58.200 0.167 0.000 1.102 51 S CB 0.861 64.123 63.200 0.104 0.000 1.124 51 S HN -0.538 7.896 8.310 0.300 0.056 0.460 52 A N 6.133 129.056 122.820 0.172 0.000 6.641 52 A HA -0.132 4.231 4.320 0.072 0.000 0.244 52 A C -1.822 175.747 177.584 -0.025 0.000 2.164 52 A CA 0.962 53.050 52.037 0.085 0.000 0.704 52 A CB -0.303 18.722 19.000 0.042 0.000 0.982 52 A HN 0.116 8.360 8.150 0.157 0.000 0.376 53 G N -2.254 106.420 108.800 -0.210 0.000 2.766 53 G HA2 0.091 3.277 3.960 -1.289 0.000 0.297 53 G HA3 0.091 3.732 3.960 -0.531 0.000 0.297 53 G C -1.288 173.308 174.900 -0.507 0.000 1.431 53 G CA -0.426 44.279 45.100 -0.658 0.000 1.042 53 G HN -0.115 8.118 8.290 -0.096 0.000 0.542 54 G N 0.769 109.065 108.800 -0.840 0.000 2.892 54 G HA2 -0.259 3.355 3.960 -0.696 0.000 0.686 54 G HA3 -0.259 3.100 3.960 -0.912 0.053 0.686 54 G C -0.728 174.018 174.900 -0.257 0.000 1.244 54 G CA -0.469 44.200 45.100 -0.718 0.000 0.947 54 G HN -0.506 7.236 8.290 -0.913 0.000 0.584 55 L N 4.174 125.342 121.223 -0.091 0.000 2.116 55 L HA -0.097 4.242 4.340 -0.000 0.000 0.200 55 L C 1.258 178.225 176.870 0.161 0.000 1.084 55 L CA 1.683 56.554 54.840 0.051 0.000 0.766 55 L CB -0.354 41.756 42.059 0.085 0.000 0.930 55 L HN 0.044 8.228 8.230 -0.077 0.000 0.453 56 N N -7.282 111.612 118.700 0.324 0.000 2.679 56 N HA -0.261 4.589 4.740 0.183 0.000 0.208 56 N C -1.042 174.660 175.510 0.320 0.000 1.118 56 N CA 2.263 55.454 53.050 0.235 0.000 1.882 56 N CB -1.520 37.032 38.487 0.109 0.000 0.903 56 N HN 0.250 8.934 8.380 0.505 0.000 0.525 57 T N -0.830 113.939 114.554 0.359 0.000 2.841 57 T HA 0.499 5.348 4.350 0.533 -0.179 0.285 57 T C -1.122 173.836 174.700 0.430 0.000 0.991 57 T CA -1.227 61.115 62.100 0.404 0.000 0.966 57 T CB 2.407 71.395 68.868 0.201 0.000 0.962 57 T HN -0.439 7.868 8.240 0.284 0.104 0.438 58 N N 2.601 121.659 118.700 0.597 0.000 2.518 58 N HA 0.228 4.984 4.740 0.026 0.000 0.284 58 N C -1.306 174.133 175.510 -0.118 0.000 1.230 58 N CA -1.553 51.596 53.050 0.164 0.000 0.941 58 N CB 3.072 41.641 38.487 0.136 0.000 1.219 58 N HN -0.176 8.789 8.380 0.975 0.000 0.560 59 N N -1.924 116.423 118.700 -0.589 0.000 2.361 59 N HA 0.226 4.992 4.740 -0.164 -0.125 0.302 59 N C -1.875 172.983 175.510 -1.087 0.000 1.074 59 N CA -0.247 52.520 53.050 -0.472 0.000 0.850 59 N CB 2.511 40.895 38.487 -0.173 0.000 1.228 59 N HN -0.023 7.911 8.380 -0.743 0.000 0.491 60 F N -0.790 119.157 119.950 -0.005 0.000 2.641 60 F HA 0.285 4.460 4.527 -0.587 0.000 0.308 60 F C -1.522 174.319 175.800 0.070 0.000 1.105 60 F CA -1.240 56.668 58.000 -0.153 0.000 0.964 60 F CB 4.494 43.454 39.000 -0.066 0.000 1.294 60 F HN 0.175 8.503 8.300 0.048 0.000 0.442 61 A N 1.285 124.294 122.820 0.315 0.000 2.259 61 A HA 0.151 4.581 4.320 0.184 0.000 0.278 61 A C 0.519 178.052 177.584 -0.085 0.000 1.107 61 A CA -1.140 50.954 52.037 0.095 0.000 0.828 61 A CB 1.494 20.395 19.000 -0.166 0.000 1.111 61 A HN 0.141 8.450 8.150 0.266 0.000 0.498 62 E N 1.112 121.268 120.200 -0.073 0.000 2.031 62 E HA -0.427 3.939 4.350 0.026 0.000 0.193 62 E C 1.965 178.547 176.600 -0.029 0.000 0.994 62 E CA 3.729 60.129 56.400 0.001 0.000 0.800 62 E CB -0.179 29.570 29.700 0.081 0.000 0.752 62 E HN 0.564 8.915 8.360 -0.014 0.000 0.447 63 H N -3.159 115.973 119.070 0.104 0.000 2.521 63 H HA -0.148 4.447 4.556 0.064 0.000 0.286 63 H C 0.820 176.202 175.328 0.089 0.000 1.034 63 H CA 1.848 57.946 56.048 0.084 0.000 1.278 63 H CB -1.065 28.744 29.762 0.079 0.000 1.386 63 H HN 0.072 8.278 8.280 -0.124 0.000 0.567 64 E N -1.852 118.176 120.200 -0.287 0.000 2.285 64 E HA -0.057 4.317 4.350 0.040 0.000 0.194 64 E C -1.538 175.018 176.600 -0.073 0.000 0.997 64 E CA 1.475 57.827 56.400 -0.080 0.000 0.845 64 E CB 0.341 30.010 29.700 -0.051 0.000 0.782 64 E HN 0.123 7.952 8.360 -0.604 0.169 0.491 65 L N -2.996 118.194 121.223 -0.056 0.000 2.334 65 L HA 0.173 4.437 4.340 -0.127 0.000 0.275 65 L C -0.277 176.579 176.870 -0.023 0.000 1.036 65 L CA -0.907 53.896 54.840 -0.061 0.000 0.807 65 L CB 1.654 43.701 42.059 -0.019 0.000 1.231 65 L HN -0.761 7.294 8.230 -0.051 0.145 0.438 66 E N 3.254 123.435 120.200 -0.032 0.000 2.546 66 E HA 0.226 4.578 4.350 0.004 0.000 0.227 66 E C -0.859 175.729 176.600 -0.021 0.000 1.009 66 E CA -2.019 54.373 56.400 -0.012 0.000 0.813 66 E CB 0.836 30.529 29.700 -0.011 0.000 1.269 66 E HN -0.037 8.289 8.360 -0.056 0.000 0.432 67 V N 7.163 127.069 119.914 -0.014 0.000 2.475 67 V HA -0.278 3.981 4.120 -0.031 -0.158 0.292 67 V C 0.539 176.622 176.094 -0.019 0.000 1.003 67 V CA 2.135 64.423 62.300 -0.020 0.000 1.120 67 V CB -0.496 31.320 31.823 -0.011 0.000 0.937 67 V HN 0.571 8.758 8.190 -0.004 0.000 0.476 68 V N 5.342 125.240 119.914 -0.028 0.000 3.307 68 V HA 0.409 4.518 4.120 -0.018 0.000 0.244 68 V C 0.255 176.333 176.094 -0.026 0.000 1.196 68 V CA -0.699 61.586 62.300 -0.025 0.000 1.132 68 V CB 0.846 32.651 31.823 -0.030 0.000 0.875 68 V HN 0.087 8.255 8.190 -0.036 0.000 0.468 69 G N 0.000 108.781 108.800 -0.032 0.000 5.446 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.945 3.960 -0.026 0.000 0.244 69 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 69 G HN 0.000 8.267 8.290 -0.038 0.000 0.925