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 1hum_1_A DATA FIRST_RESID 1 DATA SEQUENCE APMGSDPPTA ccFSYTARKL PRNFVVDYYE TSSLcSQPAV VFQTKRSKQV DATA SEQUENCE cADPSESWVQ EYVYDLELN 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 4.319 4.320 -0.002 0.000 0.000 1 A C 0.000 177.583 177.584 -0.001 0.000 0.000 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.000 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.000 2 P HA 0.100 4.520 4.420 -0.001 0.000 0.268 2 P C -0.567 176.732 177.300 -0.001 0.000 1.204 2 P CA -0.297 62.802 63.100 -0.001 0.000 0.768 2 P CB 0.537 32.236 31.700 -0.001 0.000 0.842 3 M N 2.152 121.752 119.600 -0.000 0.000 2.228 3 M HA 0.094 4.574 4.480 -0.000 0.000 0.326 3 M C 1.390 177.690 176.300 -0.000 0.000 1.122 3 M CA -0.256 55.044 55.300 -0.000 0.000 1.161 3 M CB 0.276 32.877 32.600 0.001 0.000 1.437 3 M HN -0.197 8.093 8.290 -0.000 0.000 0.465 4 G N 0.089 108.889 108.800 -0.000 0.000 2.680 4 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.274 4 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.274 4 G C -0.830 174.070 174.900 0.000 0.000 1.292 4 G CA -0.307 44.792 45.100 -0.000 0.000 1.007 4 G HN 0.147 8.437 8.290 0.000 0.000 0.578 5 S N -1.930 113.770 115.700 0.000 0.000 2.324 5 S HA -0.030 4.440 4.470 0.001 0.000 0.210 5 S C -0.115 174.486 174.600 0.001 0.000 1.027 5 S CA 1.573 59.773 58.200 0.000 0.000 0.945 5 S CB 0.819 64.019 63.200 -0.000 0.000 0.908 5 S HN -0.052 8.258 8.310 -0.000 0.000 0.496 6 D N -1.917 118.483 120.400 0.001 0.000 2.934 6 D HA 0.329 4.971 4.640 0.003 0.000 0.249 6 D C -2.428 173.873 176.300 0.003 0.000 1.293 6 D CA -1.111 52.891 54.000 0.003 0.000 0.812 6 D CB 0.819 41.620 40.800 0.002 0.000 1.439 6 D HN -0.364 8.006 8.370 0.001 0.000 0.555 7 P HA 0.172 4.593 4.420 0.002 0.000 0.271 7 P C -1.255 176.048 177.300 0.006 0.000 1.244 7 P CA -1.131 61.971 63.100 0.004 0.000 0.793 7 P CB -0.602 31.100 31.700 0.004 0.000 0.984 8 P HA -0.037 4.388 4.420 0.008 0.000 0.310 8 P C -0.938 176.372 177.300 0.016 0.000 1.309 8 P CA -0.085 63.020 63.100 0.009 0.000 0.753 8 P CB 0.447 32.151 31.700 0.006 0.000 1.491 9 T N -1.443 113.124 114.554 0.022 0.000 3.295 9 T HA 0.084 4.455 4.350 0.035 0.000 0.331 9 T C -0.962 173.766 174.700 0.046 0.000 1.142 9 T CA 0.155 62.274 62.100 0.033 0.000 1.078 9 T CB 1.653 70.538 68.868 0.028 0.000 1.150 9 T HN -0.127 8.125 8.240 0.020 0.000 0.465 10 A N 7.229 130.088 122.820 0.065 0.000 2.897 10 A HA 0.145 4.510 4.320 0.075 0.000 0.287 10 A C -0.656 176.981 177.584 0.089 0.000 1.748 10 A CA -0.042 52.048 52.037 0.089 0.000 1.397 10 A CB -0.742 18.336 19.000 0.129 0.000 1.049 10 A HN 0.313 8.504 8.150 0.068 0.000 0.592 11 c N 0.947 119.590 118.600 0.072 0.000 2.355 11 c HA 0.235 4.829 4.570 0.041 0.000 0.332 11 c C 0.218 174.352 174.090 0.073 0.000 1.255 11 c CA -0.719 55.644 56.329 0.056 0.000 1.792 11 c CB 0.216 42.752 42.510 0.044 0.000 2.300 11 c HN -0.248 8.002 8.230 0.068 0.021 0.515 12 c N 2.202 120.817 118.600 0.025 0.000 2.644 12 c HA 0.072 4.670 4.570 0.048 0.000 0.417 12 c C 1.062 175.091 174.090 -0.102 0.000 1.304 12 c CA 0.656 56.952 56.329 -0.056 0.000 2.035 12 c CB -0.145 42.251 42.510 -0.190 0.000 2.673 12 c HN 0.539 8.775 8.230 0.011 0.000 0.602 13 F N 2.892 122.714 119.950 -0.213 0.000 2.717 13 F HA 0.100 4.540 4.527 -0.145 0.000 0.295 13 F C -0.608 174.991 175.800 -0.335 0.000 1.117 13 F CA 0.313 58.196 58.000 -0.195 0.000 1.361 13 F CB -0.193 38.739 39.000 -0.113 0.000 1.112 13 F HN 0.554 8.848 8.300 -0.009 0.000 0.594 14 S N -3.125 111.572 115.700 -1.672 0.000 3.211 14 S HA 0.170 3.917 4.470 -1.205 0.000 0.320 14 S C -2.000 171.515 174.600 -1.807 0.000 1.225 14 S CA -0.903 56.388 58.200 -1.516 0.000 1.044 14 S CB 1.081 63.614 63.200 -1.111 0.000 1.410 14 S HN -0.653 6.566 8.310 -1.818 0.000 0.640 15 Y N -3.059 117.050 120.300 -0.319 0.000 2.638 15 Y HA 0.168 4.631 4.550 -0.144 0.000 0.335 15 Y C -0.598 175.270 175.900 -0.052 0.000 1.155 15 Y CA -0.611 57.404 58.100 -0.142 0.000 1.046 15 Y CB 1.447 39.869 38.460 -0.063 0.000 1.303 15 Y HN -0.282 7.780 8.280 -0.362 0.000 0.460 16 T N 2.267 116.939 114.554 0.197 0.000 3.193 16 T HA -0.114 4.302 4.350 0.110 0.000 0.407 16 T C -0.052 174.739 174.700 0.151 0.000 1.146 16 T CA 0.369 62.563 62.100 0.156 0.000 1.085 16 T CB 0.572 69.552 68.868 0.187 0.000 1.424 16 T HN 0.344 8.736 8.240 0.254 0.000 0.521 17 A N -0.684 122.205 122.820 0.115 0.000 2.733 17 A HA 0.199 4.586 4.320 0.112 0.000 0.232 17 A C -1.065 176.548 177.584 0.049 0.000 1.251 17 A CA 0.121 52.212 52.037 0.089 0.000 1.015 17 A CB 1.878 20.916 19.000 0.063 0.000 1.291 17 A HN 0.283 8.493 8.150 0.100 0.000 0.595 18 R N -0.749 119.765 120.500 0.024 0.000 2.621 18 R HA 0.203 4.490 4.340 -0.089 0.000 0.284 18 R C -1.234 174.944 176.300 -0.203 0.000 0.998 18 R CA -0.605 55.447 56.100 -0.080 0.000 0.895 18 R CB 2.295 32.544 30.300 -0.084 0.000 1.195 18 R HN -0.681 7.623 8.270 0.058 0.000 0.450 19 K N 2.991 123.119 120.400 -0.452 0.000 2.451 19 K HA -0.102 3.386 4.320 -1.386 0.000 0.280 19 K C -0.366 175.825 176.600 -0.681 0.000 1.020 19 K CA 0.138 55.799 56.287 -1.044 0.000 1.008 19 K CB 0.486 32.126 32.500 -1.433 0.000 0.917 19 K HN 0.087 8.106 8.250 -0.385 0.000 0.478 20 L N 6.650 127.482 121.223 -0.652 0.000 2.361 20 L HA 0.145 4.420 4.340 -0.108 0.000 0.278 20 L C -1.889 174.882 176.870 -0.164 0.000 1.113 20 L CA -2.302 52.408 54.840 -0.217 0.000 0.849 20 L CB -0.698 41.361 42.059 -0.000 0.000 1.155 20 L HN 0.056 7.738 8.230 -0.913 0.000 0.452 21 P HA -0.040 4.394 4.420 0.024 0.000 0.266 21 P C 0.419 177.818 177.300 0.165 0.000 1.195 21 P CA -0.516 62.607 63.100 0.038 0.000 0.768 21 P CB 0.822 32.519 31.700 -0.005 0.000 0.838 22 R N 3.581 124.175 120.500 0.157 0.000 2.185 22 R HA -0.512 3.872 4.340 0.074 0.000 0.247 22 R C 0.901 177.239 176.300 0.064 0.000 1.159 22 R CA 3.679 59.800 56.100 0.034 0.000 0.988 22 R CB -0.193 30.008 30.300 -0.166 0.000 0.871 22 R HN 0.229 8.579 8.270 0.134 0.000 0.458 23 N N -3.104 115.646 118.700 0.083 0.000 2.567 23 N HA -0.139 4.644 4.740 0.071 0.000 0.195 23 N C -0.231 175.416 175.510 0.228 0.000 1.242 23 N CA 0.984 54.097 53.050 0.105 0.000 0.884 23 N CB -0.270 38.262 38.487 0.074 0.000 1.007 23 N HN -0.086 8.302 8.380 0.069 0.033 0.450 24 F N -0.737 119.220 119.950 0.012 0.000 2.802 24 F HA 0.209 4.752 4.527 0.027 0.000 0.346 24 F C -2.293 173.538 175.800 0.051 0.000 1.229 24 F CA -1.069 56.944 58.000 0.022 0.000 1.142 24 F CB 2.095 41.095 39.000 -0.000 0.000 1.146 24 F HN 0.129 8.336 8.300 0.229 0.230 0.510 25 V N 1.351 121.288 119.914 0.037 0.000 2.595 25 V HA 0.324 4.643 4.120 0.009 -0.193 0.269 25 V C -0.384 175.754 176.094 0.073 0.000 0.982 25 V CA -1.644 60.686 62.300 0.050 0.000 0.873 25 V CB 0.989 32.871 31.823 0.098 0.000 1.051 25 V HN -0.535 7.700 8.190 0.074 0.000 0.466 26 V N 1.028 120.971 119.914 0.048 0.000 3.406 26 V HA 0.220 4.374 4.120 0.056 0.000 0.263 26 V C -0.255 175.916 176.094 0.127 0.000 1.172 26 V CA -0.665 61.673 62.300 0.063 0.000 1.140 26 V CB 0.725 32.563 31.823 0.024 0.000 0.784 26 V HN -0.037 8.153 8.190 -0.001 0.000 0.467 27 D N -1.818 118.704 120.400 0.203 0.000 2.865 27 D HA 0.216 5.073 4.640 0.362 0.000 0.343 27 D C -2.513 174.082 176.300 0.492 0.000 1.372 27 D CA -0.037 54.150 54.000 0.312 0.000 0.862 27 D CB 2.413 43.321 40.800 0.180 0.000 1.425 27 D HN -0.695 7.750 8.370 0.198 0.044 0.501 28 Y N -4.446 115.967 120.300 0.188 0.000 2.853 28 Y HA 0.572 5.399 4.550 0.211 -0.150 0.326 28 Y C -2.883 173.120 175.900 0.171 0.000 1.384 28 Y CA -2.117 56.090 58.100 0.177 0.000 1.077 28 Y CB 2.409 40.945 38.460 0.127 0.000 1.395 28 Y HN -0.181 8.326 8.280 0.377 0.000 0.451 29 Y N -1.679 118.442 120.300 -0.298 0.000 2.521 29 Y HA 0.197 4.386 4.550 -0.602 0.000 0.328 29 Y C -3.041 172.737 175.900 -0.202 0.000 1.151 29 Y CA -0.784 57.094 58.100 -0.370 0.000 1.054 29 Y CB 3.624 41.976 38.460 -0.179 0.000 1.338 29 Y HN 0.884 9.112 8.280 0.090 0.105 0.453 30 E N 5.850 125.428 120.200 -1.037 0.000 2.248 30 E HA 0.392 4.444 4.350 -0.496 0.000 0.272 30 E C 0.086 176.008 176.600 -1.129 0.000 1.008 30 E CA -1.324 54.614 56.400 -0.769 0.000 0.856 30 E CB 2.438 31.906 29.700 -0.387 0.000 1.120 30 E HN 0.067 7.881 8.360 -0.910 0.000 0.397 31 T N 1.067 115.289 114.554 -0.554 0.000 2.773 31 T HA 0.043 4.208 4.350 -0.308 0.000 0.337 31 T C -0.179 174.402 174.700 -0.197 0.000 1.086 31 T CA -0.450 61.460 62.100 -0.317 0.000 0.998 31 T CB 0.861 69.655 68.868 -0.123 0.000 1.281 31 T HN 0.084 8.102 8.240 -0.369 0.000 0.525 32 S N 0.044 115.711 115.700 -0.056 0.000 2.298 32 S HA 0.044 4.506 4.470 -0.013 0.000 0.245 32 S C -0.193 174.390 174.600 -0.030 0.000 1.230 32 S CA -0.174 58.016 58.200 -0.016 0.000 1.009 32 S CB 0.824 64.038 63.200 0.024 0.000 1.019 32 S HN 0.213 8.511 8.310 -0.020 0.000 0.459 33 S N -1.728 113.965 115.700 -0.011 0.000 2.761 33 S HA 0.091 4.549 4.470 -0.019 0.000 0.273 33 S C 0.953 175.552 174.600 -0.003 0.000 1.073 33 S CA 0.136 58.328 58.200 -0.012 0.000 1.048 33 S CB 1.272 64.465 63.200 -0.012 0.000 0.955 33 S HN 0.099 8.410 8.310 0.000 0.000 0.500 34 L N 2.157 123.382 121.223 0.003 0.000 1.991 34 L HA -0.304 4.038 4.340 0.005 0.000 0.221 34 L C 0.666 177.540 176.870 0.007 0.000 1.079 34 L CA 1.609 56.453 54.840 0.006 0.000 0.778 34 L CB -0.048 42.017 42.059 0.010 0.000 0.893 34 L HN -0.235 7.998 8.230 0.005 0.000 0.437 35 c N -3.752 114.854 118.600 0.010 0.000 2.629 35 c HA 0.086 4.664 4.570 0.013 0.000 0.410 35 c C 1.699 175.795 174.090 0.010 0.000 1.339 35 c CA -1.793 54.544 56.329 0.013 0.000 1.810 35 c CB 0.003 42.524 42.510 0.019 0.000 2.549 35 c HN 0.012 8.249 8.230 0.011 0.000 0.589 36 S N 3.908 119.615 115.700 0.011 0.000 3.054 36 S HA -0.215 4.258 4.470 0.005 0.000 0.243 36 S C -0.510 174.098 174.600 0.014 0.000 1.013 36 S CA 0.806 59.012 58.200 0.009 0.000 1.119 36 S CB -1.304 61.902 63.200 0.009 0.000 0.838 36 S HN 0.572 8.890 8.310 0.012 0.000 0.505 37 Q N -1.943 117.868 119.800 0.018 0.000 3.712 37 Q HA 0.385 4.742 4.340 0.028 0.000 0.242 37 Q C -2.826 173.191 176.000 0.029 0.000 0.837 37 Q CA -2.996 52.825 55.803 0.031 0.000 0.826 37 Q CB -0.619 28.147 28.738 0.047 0.000 1.529 37 Q HN -0.129 8.010 8.270 0.015 0.140 0.405 38 P HA -0.069 4.341 4.420 -0.017 0.000 0.277 38 P C -1.782 175.520 177.300 0.004 0.000 1.276 38 P CA -0.592 62.500 63.100 -0.014 0.000 0.788 38 P CB 0.844 32.519 31.700 -0.042 0.000 1.114 39 A N -4.192 118.609 122.820 -0.031 0.000 2.566 39 A HA 0.196 4.496 4.320 -0.034 0.000 0.290 39 A C -2.442 175.077 177.584 -0.109 0.000 1.071 39 A CA -0.097 51.932 52.037 -0.014 0.000 0.658 39 A CB 2.493 21.587 19.000 0.157 0.000 1.285 39 A HN 0.644 8.748 8.150 -0.077 0.000 0.427 40 V N -1.235 118.586 119.914 -0.155 0.000 2.539 40 V HA 0.075 4.056 4.120 -0.232 0.000 0.292 40 V C -1.532 174.390 176.094 -0.285 0.000 1.045 40 V CA -0.308 61.833 62.300 -0.265 0.000 0.945 40 V CB 1.843 33.432 31.823 -0.390 0.000 0.993 40 V HN -0.322 7.782 8.190 -0.143 0.000 0.464 41 V N 5.583 125.341 119.914 -0.260 0.000 2.407 41 V HA 0.465 4.775 4.120 -0.035 -0.211 0.291 41 V C -1.035 175.026 176.094 -0.056 0.000 1.018 41 V CA -1.424 60.825 62.300 -0.085 0.000 0.842 41 V CB 1.099 32.979 31.823 0.095 0.000 0.996 41 V HN 0.876 8.828 8.190 -0.241 0.093 0.426 42 F N 7.852 127.949 119.950 0.244 0.000 2.394 42 F HA 0.294 5.022 4.527 0.335 0.000 0.340 42 F C -0.380 175.528 175.800 0.181 0.000 1.105 42 F CA -1.014 57.143 58.000 0.261 0.000 1.124 42 F CB 1.720 40.881 39.000 0.269 0.000 1.145 42 F HN 1.067 9.407 8.300 0.220 0.092 0.505 43 Q N 3.290 123.311 119.800 0.367 0.000 2.314 43 Q HA 0.694 5.328 4.340 0.128 -0.218 0.259 43 Q C 0.309 176.335 176.000 0.042 0.000 0.951 43 Q CA -0.904 54.996 55.803 0.163 0.000 0.909 43 Q CB 2.123 30.937 28.738 0.128 0.000 1.236 43 Q HN 0.577 9.019 8.270 0.467 0.108 0.444 44 T N 2.302 116.775 114.554 -0.135 0.000 2.946 44 T HA 0.211 4.449 4.350 -0.449 -0.157 0.295 44 T C 0.028 174.449 174.700 -0.465 0.000 1.143 44 T CA -2.352 59.429 62.100 -0.533 0.000 0.944 44 T CB 1.685 69.823 68.868 -1.217 0.000 1.800 44 T HN -0.205 7.982 8.240 -0.088 0.000 0.590 45 K N -3.091 116.882 120.400 -0.711 0.000 2.399 45 K HA 0.117 4.340 4.320 -0.162 0.000 0.196 45 K C 0.486 177.011 176.600 -0.124 0.000 1.103 45 K CA 0.862 56.988 56.287 -0.268 0.000 0.986 45 K CB 0.936 33.366 32.500 -0.117 0.000 0.952 45 K HN 0.121 7.476 8.250 -1.492 0.000 0.541 46 R N 0.005 120.434 120.500 -0.117 0.000 2.881 46 R HA 0.193 4.590 4.340 0.095 0.000 0.331 46 R C -1.780 174.627 176.300 0.178 0.000 1.207 46 R CA 0.017 56.213 56.100 0.160 0.000 1.265 46 R CB -0.624 29.903 30.300 0.378 0.000 1.351 46 R HN -0.282 7.645 8.270 -0.573 0.000 0.613 47 S N -2.737 112.990 115.700 0.044 0.000 4.438 47 S HA 0.037 4.571 4.470 0.107 0.000 0.233 47 S C -0.998 173.621 174.600 0.032 0.000 1.080 47 S CA -0.455 57.792 58.200 0.080 0.000 1.101 47 S CB 0.902 64.186 63.200 0.141 0.000 1.989 47 S HN -0.361 7.927 8.310 -0.036 0.000 0.546 48 K N -0.716 119.705 120.400 0.035 0.000 2.849 48 K HA 0.218 4.543 4.320 0.008 0.000 0.277 48 K C -2.089 174.541 176.600 0.049 0.000 2.406 48 K CA 0.386 56.690 56.287 0.029 0.000 1.295 48 K CB 0.826 33.351 32.500 0.041 0.000 2.726 48 K HN 0.121 8.404 8.250 0.054 0.000 0.388 49 Q N -0.731 119.118 119.800 0.083 0.000 2.394 49 Q HA 0.513 5.089 4.340 0.142 -0.150 0.273 49 Q C -1.037 175.059 176.000 0.161 0.000 1.089 49 Q CA -1.291 54.587 55.803 0.126 0.000 0.812 49 Q CB 3.186 31.993 28.738 0.116 0.000 1.353 49 Q HN -0.096 8.223 8.270 0.081 0.000 0.438 50 V N 2.367 122.408 119.914 0.210 0.000 2.569 50 V HA 0.207 4.439 4.120 0.185 0.000 0.301 50 V C -1.414 174.816 176.094 0.227 0.000 1.044 50 V CA -1.149 61.290 62.300 0.231 0.000 0.874 50 V CB 3.011 35.016 31.823 0.302 0.000 1.002 50 V HN 0.499 8.831 8.190 0.238 0.000 0.424 51 c N 7.212 125.907 118.600 0.159 0.000 2.657 51 c HA 0.413 5.182 4.570 0.100 -0.139 0.404 51 c C -0.737 173.520 174.090 0.279 0.000 1.291 51 c CA 0.605 57.021 56.329 0.145 0.000 2.218 51 c CB -0.155 42.362 42.510 0.011 0.000 2.687 51 c HN 0.910 9.212 8.230 0.120 0.000 0.634 52 A N 0.908 123.876 122.820 0.247 0.000 2.455 52 A HA 0.325 4.809 4.320 0.272 0.000 0.300 52 A C -2.444 175.051 177.584 -0.149 0.000 1.040 52 A CA -0.912 51.222 52.037 0.161 0.000 0.697 52 A CB 3.493 22.595 19.000 0.170 0.000 1.265 52 A HN 0.633 8.871 8.150 0.147 0.000 0.407 53 D N 4.010 124.123 120.400 -0.478 0.000 2.382 53 D HA 0.147 4.188 4.640 -0.998 0.000 0.259 53 D C -0.056 175.966 176.300 -0.464 0.000 1.224 53 D CA -0.893 52.654 54.000 -0.754 0.000 0.894 53 D CB 0.996 41.337 40.800 -0.764 0.000 1.127 53 D HN 0.323 8.494 8.370 -0.331 0.000 0.487 54 P HA -0.044 4.186 4.420 -0.317 0.000 0.231 54 P C -0.319 176.820 177.300 -0.267 0.000 1.158 54 P CA 0.785 63.714 63.100 -0.285 0.000 0.763 54 P CB -0.009 31.575 31.700 -0.194 0.000 0.805 55 S N -3.450 112.083 115.700 -0.279 0.000 2.461 55 S HA -0.159 4.210 4.470 -0.168 0.000 0.228 55 S C -0.042 174.426 174.600 -0.219 0.000 1.005 55 S CA 0.657 58.730 58.200 -0.211 0.000 0.942 55 S CB 0.098 63.184 63.200 -0.190 0.000 0.776 55 S HN -0.011 8.004 8.310 -0.331 0.096 0.514 56 E N 2.650 122.661 120.200 -0.315 0.000 2.180 56 E HA 0.022 4.271 4.350 -0.168 0.000 0.283 56 E C 0.851 177.223 176.600 -0.379 0.000 1.061 56 E CA -0.415 55.790 56.400 -0.325 0.000 0.861 56 E CB 0.253 29.686 29.700 -0.446 0.000 1.056 56 E HN -0.539 7.455 8.360 -0.384 0.135 0.407 57 S N 8.049 123.649 115.700 -0.167 0.000 2.392 57 S HA -0.400 4.006 4.470 -0.106 0.000 0.232 57 S C 1.665 176.239 174.600 -0.044 0.000 1.041 57 S CA 3.108 61.256 58.200 -0.087 0.000 1.026 57 S CB -0.149 63.050 63.200 -0.002 0.000 0.845 57 S HN 0.665 8.917 8.310 -0.096 0.000 0.465 58 W N -0.450 120.849 121.300 -0.001 0.000 2.350 58 W HA -0.067 4.659 4.660 0.110 0.000 0.289 58 W C 1.179 177.702 176.519 0.008 0.000 1.215 58 W CA 1.777 59.125 57.345 0.004 0.000 1.236 58 W CB -0.826 28.560 29.460 -0.123 0.000 1.130 58 W HN 0.120 8.349 8.180 0.099 0.011 0.541 59 V N 2.535 121.817 119.914 -1.052 0.000 2.295 59 V HA -0.563 3.014 4.120 -0.905 0.000 0.246 59 V C 2.219 178.241 176.094 -0.119 0.000 1.049 59 V CA 3.759 65.536 62.300 -0.871 0.000 1.024 59 V CB -0.600 30.615 31.823 -1.014 0.000 0.648 59 V HN -0.176 7.040 8.190 -1.416 0.125 0.447 60 Q N -0.599 119.117 119.800 -0.140 0.000 2.084 60 Q HA -0.406 3.921 4.340 -0.022 0.000 0.202 60 Q C 2.136 178.206 176.000 0.116 0.000 0.978 60 Q CA 3.597 59.389 55.803 -0.017 0.000 0.844 60 Q CB -0.172 28.530 28.738 -0.060 0.000 0.898 60 Q HN -0.607 7.435 8.270 -0.254 0.076 0.426 61 E N 0.334 120.640 120.200 0.176 0.000 2.051 61 E HA -0.347 4.105 4.350 0.170 0.000 0.192 61 E C 2.387 179.199 176.600 0.352 0.000 0.991 61 E CA 3.300 59.853 56.400 0.255 0.000 0.799 61 E CB -0.038 29.840 29.700 0.295 0.000 0.748 61 E HN -0.065 8.307 8.360 0.137 0.071 0.449 62 Y N -1.793 118.626 120.300 0.197 0.000 2.224 62 Y HA -0.253 4.370 4.550 0.122 0.000 0.289 62 Y C 2.764 178.746 175.900 0.137 0.000 1.146 62 Y CA 2.433 60.637 58.100 0.173 0.000 1.182 62 Y CB -0.348 38.213 38.460 0.169 0.000 0.983 62 Y HN 0.235 8.984 8.280 0.781 0.000 0.524 63 V N -0.101 119.984 119.914 0.285 0.000 2.358 63 V HA -0.504 3.461 4.120 -0.257 0.000 0.246 63 V C 1.339 177.428 176.094 -0.009 0.000 1.047 63 V CA 4.161 66.441 62.300 -0.034 0.000 1.035 63 V CB -0.532 31.239 31.823 -0.086 0.000 0.658 63 V HN -0.261 8.041 8.190 0.342 0.093 0.452 64 Y N 0.759 121.048 120.300 -0.019 0.000 2.181 64 Y HA -0.551 3.985 4.550 -0.024 0.000 0.288 64 Y C 1.666 177.551 175.900 -0.024 0.000 1.146 64 Y CA 4.008 62.098 58.100 -0.017 0.000 1.164 64 Y CB -0.098 38.364 38.460 0.003 0.000 0.982 64 Y HN -0.158 8.207 8.280 0.268 0.076 0.515 65 D N -0.836 119.604 120.400 0.066 0.000 2.178 65 D HA -0.315 4.300 4.640 -0.040 0.000 0.201 65 D C 2.384 178.635 176.300 -0.082 0.000 0.980 65 D CA 3.633 57.611 54.000 -0.037 0.000 0.842 65 D CB -0.331 40.423 40.800 -0.077 0.000 0.948 65 D HN -0.158 8.232 8.370 0.154 0.073 0.472 66 L N -1.466 119.714 121.223 -0.073 0.000 2.217 66 L HA -0.237 4.100 4.340 -0.006 0.000 0.211 66 L C 2.123 178.963 176.870 -0.050 0.000 1.107 66 L CA 2.845 57.657 54.840 -0.047 0.000 0.783 66 L CB -0.036 41.958 42.059 -0.107 0.000 0.919 66 L HN -0.296 7.786 8.230 -0.058 0.114 0.442 67 E N -1.690 118.432 120.200 -0.131 0.000 2.152 67 E HA -0.255 4.075 4.350 -0.034 0.000 0.192 67 E C 1.430 177.927 176.600 -0.172 0.000 0.983 67 E CA 2.471 58.790 56.400 -0.136 0.000 0.818 67 E CB 0.519 30.084 29.700 -0.225 0.000 0.758 67 E HN -0.404 7.721 8.360 -0.174 0.131 0.467 68 L N -1.635 119.452 121.223 -0.228 0.000 1.984 68 L HA -0.164 4.069 4.340 -0.177 0.000 0.207 68 L C 1.240 178.059 176.870 -0.085 0.000 1.111 68 L CA 1.718 56.453 54.840 -0.175 0.000 0.770 68 L CB 0.412 42.363 42.059 -0.181 0.000 0.900 68 L HN -0.486 7.472 8.230 -0.261 0.115 0.441 69 N N 0.000 118.661 118.700 -0.064 0.000 1.763 69 N HA 0.000 4.724 4.740 -0.027 0.000 0.220 69 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 69 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 69 N HN 0.000 8.334 8.380 -0.076 0.000 0.667