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 1f81_20_A DATA FIRST_RESID 1 DATA SEQUENCE SPQESRRLSI QRCIQSLVHA CQCRNANCSL PSCQKMKRVV QHTKGCKRKT DATA SEQUENCE NGGCPVCKQL IALCCYHAKH CQENKCPVPF CLNIKHK 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 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 P HA -0.264 4.145 4.420 -0.018 0.000 0.215 2 P C 1.300 178.586 177.300 -0.023 0.000 1.157 2 P CA 2.617 65.707 63.100 -0.018 0.000 0.874 2 P CB -0.068 31.622 31.700 -0.017 0.000 0.790 3 Q N -2.438 117.349 119.800 -0.021 0.000 2.014 3 Q HA -0.319 4.001 4.340 -0.033 0.000 0.207 3 Q C 2.259 178.243 176.000 -0.027 0.000 0.993 3 Q CA 3.434 59.222 55.803 -0.025 0.000 0.850 3 Q CB -0.695 28.033 28.738 -0.017 0.000 0.916 3 Q HN 0.418 8.678 8.270 -0.017 0.000 0.417 4 E N -0.320 119.868 120.200 -0.019 0.000 2.038 4 E HA -0.442 3.900 4.350 -0.015 0.000 0.195 4 E C 2.484 179.072 176.600 -0.021 0.000 1.000 4 E CA 3.114 59.505 56.400 -0.016 0.000 0.803 4 E CB -0.243 29.451 29.700 -0.010 0.000 0.750 4 E HN -0.116 8.235 8.360 -0.015 0.000 0.448 5 S N 0.603 116.291 115.700 -0.020 0.000 2.368 5 S HA -0.412 4.048 4.470 -0.017 0.000 0.226 5 S C 2.165 176.747 174.600 -0.030 0.000 1.044 5 S CA 4.455 62.643 58.200 -0.021 0.000 1.062 5 S CB -0.376 62.812 63.200 -0.019 0.000 0.931 5 S HN 0.305 8.604 8.310 -0.018 0.000 0.440 6 R N 1.065 121.541 120.500 -0.040 0.000 2.070 6 R HA -0.371 3.937 4.340 -0.053 0.000 0.233 6 R C 2.094 178.345 176.300 -0.081 0.000 1.137 6 R CA 3.523 59.587 56.100 -0.060 0.000 0.945 6 R CB -0.276 29.985 30.300 -0.066 0.000 0.845 6 R HN 0.253 8.395 8.270 -0.037 0.106 0.430 7 R N -0.317 120.135 120.500 -0.081 0.000 2.094 7 R HA -0.405 3.826 4.340 -0.181 0.000 0.239 7 R C 2.402 178.676 176.300 -0.042 0.000 1.137 7 R CA 3.897 59.942 56.100 -0.091 0.000 0.943 7 R CB -0.228 30.044 30.300 -0.047 0.000 0.850 7 R HN 0.114 8.346 8.270 -0.063 0.000 0.433 8 L N -1.949 119.262 121.223 -0.019 0.000 2.042 8 L HA -0.402 3.946 4.340 0.015 0.000 0.210 8 L C 2.126 178.996 176.870 0.000 0.000 1.076 8 L CA 3.736 58.576 54.840 -0.000 0.000 0.749 8 L CB -0.330 41.728 42.059 -0.003 0.000 0.893 8 L HN 0.487 8.596 8.230 -0.023 0.107 0.432 9 S N 0.263 115.953 115.700 -0.017 0.000 2.368 9 S HA -0.344 4.123 4.470 -0.005 0.000 0.225 9 S C 2.275 176.870 174.600 -0.008 0.000 1.030 9 S CA 4.424 62.616 58.200 -0.014 0.000 0.999 9 S CB -0.396 62.789 63.200 -0.025 0.000 0.844 9 S HN -0.050 8.169 8.310 -0.027 0.075 0.459 10 I N 2.139 122.688 120.570 -0.036 0.000 2.179 10 I HA -0.581 3.587 4.170 -0.004 0.000 0.242 10 I C 1.769 177.942 176.117 0.095 0.000 1.088 10 I CA 4.140 65.425 61.300 -0.024 0.000 1.357 10 I CB -0.324 37.545 38.000 -0.217 0.000 1.051 10 I HN 0.403 8.394 8.210 -0.069 0.178 0.409 11 Q N -0.756 119.110 119.800 0.112 0.000 2.096 11 Q HA -0.432 4.055 4.340 0.244 0.000 0.204 11 Q C 2.113 178.175 176.000 0.103 0.000 0.982 11 Q CA 3.637 59.532 55.803 0.154 0.000 0.850 11 Q CB -0.575 28.231 28.738 0.112 0.000 0.901 11 Q HN 0.411 8.713 8.270 0.053 0.000 0.422 12 R N 0.137 120.674 120.500 0.061 0.000 2.073 12 R HA -0.330 4.034 4.340 0.039 0.000 0.234 12 R C 2.217 178.545 176.300 0.046 0.000 1.134 12 R CA 3.491 59.615 56.100 0.041 0.000 0.952 12 R CB -0.113 30.198 30.300 0.018 0.000 0.850 12 R HN 0.341 8.460 8.270 0.046 0.179 0.433 13 C N -0.943 118.388 119.300 0.051 0.000 2.413 13 C HA -0.371 4.111 4.460 0.037 0.000 0.276 13 C C 2.144 177.181 174.990 0.079 0.000 1.236 13 C CA 5.392 64.442 59.018 0.053 0.000 1.735 13 C CB -0.792 26.976 27.740 0.047 0.000 2.031 13 C HN 0.289 8.369 8.230 0.047 0.179 0.474 14 I N 0.826 121.470 120.570 0.124 0.000 2.118 14 I HA -0.702 3.542 4.170 0.124 0.000 0.241 14 I C 1.875 178.057 176.117 0.109 0.000 1.070 14 I CA 4.831 66.222 61.300 0.151 0.000 1.327 14 I CB -0.368 37.788 38.000 0.260 0.000 1.034 14 I HN 0.455 8.571 8.210 0.141 0.179 0.405 15 Q N -1.264 118.598 119.800 0.103 0.000 2.061 15 Q HA -0.451 3.949 4.340 0.101 0.000 0.204 15 Q C 2.804 178.859 176.000 0.091 0.000 0.984 15 Q CA 3.596 59.453 55.803 0.090 0.000 0.846 15 Q CB -0.273 28.506 28.738 0.068 0.000 0.902 15 Q HN 0.147 8.479 8.270 0.104 0.000 0.421 16 S N -0.262 115.474 115.700 0.060 0.000 2.382 16 S HA -0.274 4.209 4.470 0.022 0.000 0.228 16 S C 1.934 176.594 174.600 0.100 0.000 1.027 16 S CA 3.393 61.623 58.200 0.050 0.000 0.991 16 S CB -0.224 62.981 63.200 0.008 0.000 0.823 16 S HN 0.017 8.357 8.310 0.049 0.000 0.469 17 L N 2.871 124.136 121.223 0.069 0.000 1.961 17 L HA -0.311 4.061 4.340 0.054 0.000 0.210 17 L C 1.190 178.079 176.870 0.031 0.000 1.072 17 L CA 3.245 58.111 54.840 0.044 0.000 0.749 17 L CB -0.224 41.843 42.059 0.014 0.000 0.889 17 L HN 0.331 8.411 8.230 0.062 0.187 0.432 18 V N -1.384 118.536 119.914 0.010 0.000 2.278 18 V HA -0.637 3.447 4.120 -0.060 0.000 0.251 18 V C 2.091 178.205 176.094 0.033 0.000 1.062 18 V CA 4.999 67.298 62.300 -0.002 0.000 1.038 18 V CB -0.886 30.957 31.823 0.033 0.000 0.646 18 V HN 0.386 8.480 8.190 0.015 0.105 0.447 19 H N 0.253 119.322 119.070 -0.000 0.000 2.253 19 H HA -0.426 4.133 4.556 0.005 0.000 0.296 19 H C 1.731 177.059 175.328 -0.000 0.000 1.074 19 H CA 3.950 60.000 56.048 0.004 0.000 1.263 19 H CB 0.193 29.960 29.762 0.009 0.000 1.363 19 H HN 0.182 8.577 8.280 0.190 0.000 0.489 20 A N -0.766 122.159 122.820 0.174 0.000 1.948 20 A HA -0.369 4.034 4.320 0.138 0.000 0.220 20 A C 2.253 179.833 177.584 -0.006 0.000 1.177 20 A CA 2.993 55.096 52.037 0.110 0.000 0.636 20 A CB -0.868 18.212 19.000 0.134 0.000 0.815 20 A HN 0.389 8.598 8.150 0.286 0.112 0.449 21 C N -3.832 115.458 119.300 -0.017 0.000 2.422 21 C HA -0.386 4.061 4.460 -0.022 0.000 0.279 21 C C 2.519 177.474 174.990 -0.059 0.000 1.305 21 C CA 4.951 63.948 59.018 -0.035 0.000 1.757 21 C CB -0.918 26.797 27.740 -0.041 0.000 1.962 21 C HN 0.548 8.762 8.230 0.002 0.017 0.499 22 Q N -0.878 118.865 119.800 -0.095 0.000 2.349 22 Q HA -0.074 4.221 4.340 -0.076 0.000 0.209 22 Q C 0.081 175.995 176.000 -0.142 0.000 0.920 22 Q CA 0.979 56.717 55.803 -0.110 0.000 0.901 22 Q CB 0.757 29.426 28.738 -0.115 0.000 1.021 22 Q HN -0.480 7.599 8.270 -0.111 0.125 0.519 23 C N 4.086 123.251 119.300 -0.225 0.000 2.590 23 C HA -0.101 4.216 4.460 -0.239 0.000 0.411 23 C C -0.236 174.702 174.990 -0.087 0.000 1.420 23 C CA 0.976 59.862 59.018 -0.220 0.000 1.643 23 C CB 0.451 28.011 27.740 -0.300 0.000 2.528 23 C HN 0.255 8.214 8.230 -0.277 0.105 0.606 24 R N 6.892 127.357 120.500 -0.058 0.000 2.791 24 R HA 0.156 4.483 4.340 -0.022 0.000 0.357 24 R C -0.847 175.448 176.300 -0.008 0.000 1.173 24 R CA -0.900 55.184 56.100 -0.027 0.000 1.060 24 R CB -1.498 28.786 30.300 -0.027 0.000 1.406 24 R HN 0.515 8.745 8.270 -0.067 0.000 0.580 25 N N -0.852 117.851 118.700 0.006 0.000 2.747 25 N HA 0.044 4.794 4.740 0.016 0.000 0.262 25 N C -0.524 175.011 175.510 0.043 0.000 1.261 25 N CA 0.719 53.782 53.050 0.022 0.000 0.809 25 N CB 1.038 39.540 38.487 0.025 0.000 1.450 25 N HN -0.753 7.558 8.380 0.004 0.072 0.560 26 A N 4.324 127.165 122.820 0.035 0.000 2.076 26 A HA -0.126 4.226 4.320 0.054 0.000 0.220 26 A C -0.007 177.601 177.584 0.040 0.000 1.160 26 A CA 1.927 53.989 52.037 0.041 0.000 0.653 26 A CB 0.056 19.074 19.000 0.029 0.000 0.801 26 A HN 0.380 8.545 8.150 0.025 0.000 0.455 27 N N -4.239 114.481 118.700 0.034 0.000 2.383 27 N HA 0.101 4.855 4.740 0.023 0.000 0.192 27 N C 1.197 176.726 175.510 0.032 0.000 1.141 27 N CA 0.571 53.637 53.050 0.027 0.000 0.851 27 N CB 0.220 38.719 38.487 0.020 0.000 0.976 27 N HN -0.310 8.283 8.380 0.031 -0.194 0.465 28 C N -1.569 117.762 119.300 0.051 0.000 2.420 28 C HA 0.109 4.599 4.460 0.050 0.000 0.373 28 C C -0.211 174.798 174.990 0.032 0.000 1.356 28 C CA -0.548 58.507 59.018 0.061 0.000 1.531 28 C CB -2.851 24.966 27.740 0.128 0.000 1.613 28 C HN -0.285 7.905 8.230 0.064 0.078 0.597 29 S N -0.708 115.001 115.700 0.016 0.000 3.473 29 S HA -0.405 4.065 4.470 0.001 0.000 0.339 29 S C -1.120 173.468 174.600 -0.020 0.000 1.148 29 S CA 1.500 59.700 58.200 -0.000 0.000 0.969 29 S CB -1.177 62.022 63.200 -0.001 0.000 0.936 29 S HN 0.153 8.339 8.310 0.020 0.136 0.530 30 L N -0.299 120.910 121.223 -0.024 0.000 2.384 30 L HA 0.421 4.721 4.340 -0.066 0.000 0.261 30 L C -1.642 175.210 176.870 -0.029 0.000 1.024 30 L CA -2.694 52.112 54.840 -0.057 0.000 0.899 30 L CB 1.165 43.141 42.059 -0.138 0.000 1.243 30 L HN -0.287 7.896 8.230 -0.001 0.046 0.449 31 P HA -0.163 4.442 4.420 -0.003 -0.187 0.216 31 P C 1.017 178.311 177.300 -0.010 0.000 1.150 31 P CA 2.532 65.625 63.100 -0.011 0.000 0.843 31 P CB 0.255 31.948 31.700 -0.012 0.000 0.787 32 S N -2.703 112.983 115.700 -0.024 0.000 2.368 32 S HA -0.276 4.190 4.470 -0.008 0.000 0.224 32 S C 1.909 176.509 174.600 -0.001 0.000 1.029 32 S CA 3.715 61.904 58.200 -0.018 0.000 0.988 32 S CB -0.796 62.384 63.200 -0.034 0.000 0.838 32 S HN -0.027 8.243 8.310 -0.039 0.016 0.462 33 C N 4.492 123.786 119.300 -0.010 0.000 2.413 33 C HA -0.214 4.305 4.460 0.098 0.000 0.277 33 C C 2.269 177.296 174.990 0.062 0.000 1.228 33 C CA 2.581 61.636 59.018 0.061 0.000 1.731 33 C CB -2.126 25.675 27.740 0.102 0.000 2.042 33 C HN -0.587 7.528 8.230 -0.052 0.083 0.468 34 Q N 0.012 119.836 119.800 0.040 0.000 2.045 34 Q HA -0.514 3.852 4.340 0.043 0.000 0.206 34 Q C 2.255 178.275 176.000 0.034 0.000 0.991 34 Q CA 3.493 59.318 55.803 0.036 0.000 0.851 34 Q CB -0.333 28.419 28.738 0.024 0.000 0.911 34 Q HN 0.168 8.453 8.270 0.025 0.000 0.418 35 K N 0.251 120.666 120.400 0.025 0.000 2.032 35 K HA -0.303 4.030 4.320 0.022 0.000 0.209 35 K C 2.413 179.034 176.600 0.034 0.000 1.048 35 K CA 2.578 58.878 56.287 0.022 0.000 0.927 35 K CB -0.516 31.991 32.500 0.011 0.000 0.712 35 K HN 0.085 8.233 8.250 0.017 0.113 0.441 36 M N -1.191 118.433 119.600 0.040 0.000 2.080 36 M HA -0.379 4.129 4.480 0.047 0.000 0.260 36 M C 2.334 178.669 176.300 0.058 0.000 1.068 36 M CA 2.745 58.075 55.300 0.050 0.000 1.109 36 M CB -0.885 31.748 32.600 0.056 0.000 1.342 36 M HN 0.212 8.416 8.290 0.037 0.108 0.405 37 K N -1.032 119.402 120.400 0.056 0.000 2.074 37 K HA -0.427 3.923 4.320 0.050 0.000 0.209 37 K C 2.304 178.939 176.600 0.058 0.000 1.048 37 K CA 3.643 59.961 56.287 0.052 0.000 0.926 37 K CB -0.435 32.093 32.500 0.045 0.000 0.713 37 K HN 0.311 8.595 8.250 0.057 0.000 0.444 38 R N -0.444 120.090 120.500 0.057 0.000 2.080 38 R HA -0.335 4.045 4.340 0.068 0.000 0.236 38 R C 2.343 178.707 176.300 0.106 0.000 1.137 38 R CA 3.379 59.521 56.100 0.069 0.000 0.943 38 R CB -0.065 30.265 30.300 0.051 0.000 0.846 38 R HN 0.139 8.260 8.270 0.050 0.179 0.431 39 V N 0.224 120.193 119.914 0.093 0.000 2.343 39 V HA -0.419 3.784 4.120 0.139 0.000 0.247 39 V C 1.934 178.122 176.094 0.157 0.000 1.051 39 V CA 4.126 66.496 62.300 0.117 0.000 1.036 39 V CB -0.810 31.051 31.823 0.064 0.000 0.654 39 V HN 0.379 8.502 8.190 0.066 0.107 0.451 40 V N 0.607 120.594 119.914 0.120 0.000 2.233 40 V HA -0.602 3.620 4.120 0.169 0.000 0.247 40 V C 2.261 178.419 176.094 0.106 0.000 1.050 40 V CA 4.789 67.164 62.300 0.125 0.000 1.010 40 V CB -0.988 30.887 31.823 0.088 0.000 0.637 40 V HN 0.577 8.824 8.190 0.095 0.000 0.444 41 Q N -1.281 118.565 119.800 0.077 0.000 2.061 41 Q HA -0.458 3.896 4.340 0.023 0.000 0.204 41 Q C 2.180 178.191 176.000 0.018 0.000 0.984 41 Q CA 3.606 59.435 55.803 0.043 0.000 0.846 41 Q CB -0.229 28.533 28.738 0.039 0.000 0.902 41 Q HN 0.254 8.570 8.270 0.076 0.000 0.421 42 H N 0.288 119.381 119.070 0.038 0.000 2.289 42 H HA -0.392 4.181 4.556 0.028 0.000 0.296 42 H C 2.177 177.533 175.328 0.048 0.000 1.091 42 H CA 4.059 60.127 56.048 0.035 0.000 1.274 42 H CB 0.097 29.875 29.762 0.027 0.000 1.364 42 H HN 0.404 8.676 8.280 0.169 0.110 0.490 43 T N 1.919 116.497 114.554 0.041 0.000 2.652 43 T HA -0.393 3.999 4.350 0.070 0.000 0.267 43 T C 2.417 177.137 174.700 0.033 0.000 1.039 43 T CA 4.793 66.945 62.100 0.087 0.000 1.153 43 T CB -0.345 68.653 68.868 0.215 0.000 0.863 43 T HN 0.185 8.435 8.240 0.199 0.110 0.428 44 K N 1.112 121.541 120.400 0.049 0.000 2.032 44 K HA -0.406 3.950 4.320 0.060 0.000 0.209 44 K C 2.767 179.346 176.600 -0.035 0.000 1.048 44 K CA 3.240 59.539 56.287 0.020 0.000 0.927 44 K CB -0.286 32.212 32.500 -0.003 0.000 0.712 44 K HN 0.135 8.426 8.250 0.068 0.000 0.441 45 G N -1.725 107.020 108.800 -0.092 0.000 2.402 45 G HA2 -0.205 3.715 3.960 -0.067 0.000 0.216 45 G HA3 -0.205 3.675 3.960 -0.134 0.000 0.216 45 G C -0.158 174.663 174.900 -0.132 0.000 1.162 45 G CA 0.956 45.990 45.100 -0.110 0.000 0.777 45 G HN -0.073 8.154 8.290 -0.105 0.000 0.539 46 C N 4.221 123.379 119.300 -0.237 0.000 2.758 46 C HA -0.097 4.272 4.460 -0.151 0.000 0.384 46 C C 1.400 176.356 174.990 -0.056 0.000 1.197 46 C CA -0.948 57.957 59.018 -0.187 0.000 1.337 46 C CB -2.322 25.234 27.740 -0.307 0.000 1.996 46 C HN 0.236 8.139 8.230 -0.363 0.109 0.579 47 K N 7.715 128.097 120.400 -0.030 0.000 2.160 47 K HA -0.351 3.972 4.320 0.006 0.000 0.206 47 K C 0.973 177.581 176.600 0.013 0.000 1.047 47 K CA 3.019 59.305 56.287 -0.002 0.000 0.930 47 K CB -0.308 32.191 32.500 -0.002 0.000 0.720 47 K HN -0.149 8.077 8.250 -0.041 0.000 0.450 48 R N -4.369 116.140 120.500 0.014 0.000 2.339 48 R HA -0.077 4.276 4.340 0.022 0.000 0.199 48 R C -0.089 176.231 176.300 0.034 0.000 1.018 48 R CA -1.028 55.087 56.100 0.026 0.000 1.036 48 R CB -1.189 29.130 30.300 0.031 0.000 0.899 48 R HN -0.033 8.212 8.270 0.006 0.028 0.473 49 K N 0.462 120.885 120.400 0.038 0.000 2.405 49 K HA -0.216 4.138 4.320 0.056 0.000 0.273 49 K C 0.405 177.016 176.600 0.017 0.000 1.116 49 K CA 1.556 57.867 56.287 0.040 0.000 1.155 49 K CB -1.019 31.513 32.500 0.053 0.000 0.858 49 K HN -0.167 7.910 8.250 0.030 0.190 0.477 50 T N 2.727 117.284 114.554 0.005 0.000 12.380 50 T HA -0.568 3.774 4.350 -0.013 0.000 0.415 50 T C 0.974 175.676 174.700 0.004 0.000 1.471 50 T CA 4.007 66.102 62.100 -0.007 0.000 2.420 50 T CB -1.773 67.081 68.868 -0.023 0.000 2.818 50 T HN 0.756 9.004 8.240 0.013 0.000 0.798 51 N N 4.494 123.201 118.700 0.011 0.000 2.060 51 N HA -0.268 4.478 4.740 0.010 0.000 0.195 51 N C 1.197 176.714 175.510 0.012 0.000 1.028 51 N CA 2.592 55.649 53.050 0.013 0.000 0.861 51 N CB 0.211 38.708 38.487 0.016 0.000 1.029 51 N HN 0.123 8.403 8.380 0.015 0.109 0.428 52 G N -3.289 105.521 108.800 0.016 0.000 3.518 52 G HA2 0.176 4.143 3.960 0.013 0.000 0.273 52 G HA3 0.176 4.148 3.960 0.021 0.000 0.273 52 G C -0.397 174.512 174.900 0.014 0.000 1.199 52 G CA -0.952 44.157 45.100 0.016 0.000 0.899 52 G HN -0.098 8.090 8.290 0.021 0.115 0.533 53 G N -0.007 108.799 108.800 0.009 0.000 2.341 53 G HA2 -0.442 3.571 3.960 -0.002 0.000 0.292 53 G HA3 -0.442 3.518 3.960 0.001 0.000 0.292 53 G C 0.046 174.949 174.900 0.005 0.000 1.021 53 G CA 0.747 45.849 45.100 0.003 0.000 0.905 53 G HN -0.313 7.786 8.290 0.007 0.196 0.508 54 C N 1.139 120.450 119.300 0.018 0.000 2.648 54 C HA 0.057 4.531 4.460 0.024 0.000 0.406 54 C C -0.275 174.717 174.990 0.003 0.000 1.406 54 C CA -2.584 56.451 59.018 0.029 0.000 1.610 54 C CB -0.883 26.908 27.740 0.085 0.000 2.451 54 C HN -0.180 8.045 8.230 0.022 0.018 0.608 55 P HA -0.228 4.175 4.420 -0.028 0.000 0.216 55 P C 0.883 178.156 177.300 -0.046 0.000 1.153 55 P CA 2.388 65.468 63.100 -0.034 0.000 0.848 55 P CB 0.124 31.800 31.700 -0.040 0.000 0.787 56 V N -2.178 117.689 119.914 -0.078 0.000 2.255 56 V HA -0.434 3.633 4.120 -0.089 0.000 0.247 56 V C 1.666 177.750 176.094 -0.017 0.000 1.051 56 V CA 4.435 66.676 62.300 -0.098 0.000 1.018 56 V CB -0.726 30.913 31.823 -0.306 0.000 0.641 56 V HN 0.239 8.371 8.190 -0.097 0.000 0.445 57 C N -0.958 118.366 119.300 0.040 0.000 2.432 57 C HA -0.158 4.332 4.460 0.050 0.000 0.277 57 C C 2.566 177.520 174.990 -0.060 0.000 1.249 57 C CA 3.092 62.127 59.018 0.029 0.000 1.725 57 C CB -1.668 26.108 27.740 0.059 0.000 2.028 57 C HN -0.179 8.087 8.230 0.061 0.000 0.477 58 K N 0.402 120.773 120.400 -0.048 0.000 2.044 58 K HA -0.403 3.864 4.320 -0.087 0.000 0.210 58 K C 2.073 178.634 176.600 -0.065 0.000 1.049 58 K CA 2.796 59.045 56.287 -0.064 0.000 0.927 58 K CB -0.788 31.688 32.500 -0.041 0.000 0.713 58 K HN 0.129 8.365 8.250 -0.024 0.000 0.443 59 Q N -0.869 118.903 119.800 -0.048 0.000 2.050 59 Q HA -0.294 4.026 4.340 -0.034 0.000 0.202 59 Q C 2.341 178.320 176.000 -0.036 0.000 0.980 59 Q CA 3.221 59.002 55.803 -0.037 0.000 0.840 59 Q CB -0.129 28.590 28.738 -0.032 0.000 0.898 59 Q HN -0.002 8.135 8.270 -0.042 0.108 0.424 60 L N 0.821 122.018 121.223 -0.042 0.000 2.012 60 L HA -0.339 4.001 4.340 0.000 0.000 0.210 60 L C 2.048 178.855 176.870 -0.106 0.000 1.073 60 L CA 3.204 58.021 54.840 -0.039 0.000 0.748 60 L CB -0.268 41.785 42.059 -0.009 0.000 0.891 60 L HN 0.091 8.299 8.230 -0.037 0.000 0.431 61 I N -1.219 119.217 120.570 -0.223 0.000 2.163 61 I HA -0.699 3.202 4.170 -0.448 0.000 0.243 61 I C 1.836 177.881 176.117 -0.120 0.000 1.085 61 I CA 4.636 65.753 61.300 -0.304 0.000 1.347 61 I CB -0.493 37.290 38.000 -0.362 0.000 1.044 61 I HN 0.356 8.440 8.210 -0.209 0.000 0.408 62 A N -0.185 122.596 122.820 -0.065 0.000 1.902 62 A HA -0.285 4.034 4.320 -0.000 0.000 0.217 62 A C 1.774 179.394 177.584 0.060 0.000 1.181 62 A CA 3.237 55.271 52.037 -0.005 0.000 0.623 62 A CB -0.815 18.177 19.000 -0.013 0.000 0.818 62 A HN 0.306 8.300 8.150 -0.079 0.109 0.443 63 L N -1.234 120.023 121.223 0.057 0.000 1.989 63 L HA -0.305 4.138 4.340 0.172 0.000 0.211 63 L C 1.796 178.774 176.870 0.181 0.000 1.071 63 L CA 3.004 57.921 54.840 0.127 0.000 0.749 63 L CB -0.431 41.678 42.059 0.083 0.000 0.890 63 L HN 0.216 8.454 8.230 0.015 0.000 0.431 64 C N -0.967 118.399 119.300 0.112 0.000 2.401 64 C HA -0.461 4.098 4.460 0.166 0.000 0.276 64 C C 2.051 177.134 174.990 0.155 0.000 1.233 64 C CA 6.041 65.143 59.018 0.140 0.000 1.753 64 C CB -1.829 25.973 27.740 0.103 0.000 2.029 64 C HN 0.565 8.717 8.230 0.050 0.108 0.478 65 C N 1.153 120.508 119.300 0.093 0.000 2.455 65 C HA -0.415 4.065 4.460 0.034 0.000 0.281 65 C C 0.885 175.911 174.990 0.060 0.000 1.237 65 C CA 4.821 63.874 59.018 0.059 0.000 1.726 65 C CB -0.686 27.077 27.740 0.039 0.000 2.068 65 C HN 0.599 8.666 8.230 0.059 0.198 0.466 66 Y N 0.280 120.586 120.300 0.010 0.000 2.151 66 Y HA -0.558 3.954 4.550 -0.064 0.000 0.284 66 Y C 1.553 177.468 175.900 0.025 0.000 1.166 66 Y CA 3.854 61.959 58.100 0.008 0.000 1.163 66 Y CB -0.220 38.281 38.460 0.068 0.000 0.974 66 Y HN 0.263 8.688 8.280 0.241 0.000 0.511 67 H N -0.029 119.028 119.070 -0.022 0.000 2.267 67 H HA -0.524 3.985 4.556 -0.078 0.000 0.297 67 H C 1.847 177.105 175.328 -0.118 0.000 1.080 67 H CA 3.752 59.768 56.048 -0.054 0.000 1.278 67 H CB 0.199 29.989 29.762 0.048 0.000 1.365 67 H HN 0.314 8.773 8.280 0.301 0.002 0.489 68 A N -1.405 121.344 122.820 -0.119 0.000 1.948 68 A HA -0.315 3.933 4.320 -0.121 0.000 0.220 68 A C 1.129 178.559 177.584 -0.256 0.000 1.177 68 A CA 2.784 54.744 52.037 -0.128 0.000 0.636 68 A CB -0.544 18.453 19.000 -0.004 0.000 0.815 68 A HN 0.166 8.276 8.150 0.123 0.114 0.449 69 K N -4.005 116.182 120.400 -0.356 0.000 2.152 69 K HA -0.328 3.807 4.320 -0.309 0.000 0.206 69 K C 1.737 177.957 176.600 -0.633 0.000 1.048 69 K CA 2.336 58.326 56.287 -0.496 0.000 0.933 69 K CB 0.111 32.239 32.500 -0.620 0.000 0.721 69 K HN -0.214 7.835 8.250 -0.307 0.017 0.447 70 H N -4.068 114.808 119.070 -0.324 0.000 2.460 70 H HA 0.052 4.482 4.556 -0.210 0.000 0.297 70 H C 0.363 175.535 175.328 -0.261 0.000 1.023 70 H CA 0.162 56.036 56.048 -0.291 0.000 1.321 70 H CB 1.045 30.591 29.762 -0.360 0.000 1.455 70 H HN -0.345 7.412 8.280 -0.646 0.135 0.539 71 C N 2.560 121.686 119.300 -0.289 0.000 2.679 71 C HA -0.116 4.246 4.460 -0.164 0.000 0.417 71 C C 0.628 175.549 174.990 -0.115 0.000 1.302 71 C CA 1.466 60.341 59.018 -0.238 0.000 1.973 71 C CB 0.155 27.651 27.740 -0.406 0.000 2.715 71 C HN 0.272 8.114 8.230 -0.468 0.107 0.628 72 Q N 1.635 121.404 119.800 -0.051 0.000 2.140 72 Q HA 0.069 4.393 4.340 -0.027 0.000 0.227 72 Q C -0.824 175.179 176.000 0.006 0.000 0.798 72 Q CA -0.448 55.342 55.803 -0.022 0.000 0.987 72 Q CB 1.017 29.746 28.738 -0.015 0.000 1.161 72 Q HN 0.235 8.483 8.270 -0.037 0.000 0.480 73 E N 2.101 122.312 120.200 0.017 0.000 2.415 73 E HA -0.045 4.321 4.350 0.027 0.000 0.260 73 E C 0.610 177.235 176.600 0.042 0.000 1.016 73 E CA -0.443 55.976 56.400 0.033 0.000 0.924 73 E CB -0.415 29.312 29.700 0.044 0.000 0.961 73 E HN -0.657 7.711 8.360 0.014 0.000 0.459 74 N N 2.185 120.915 118.700 0.048 0.000 2.571 74 N HA -0.249 4.551 4.740 0.101 0.000 0.189 74 N C -0.580 174.973 175.510 0.072 0.000 1.154 74 N CA 1.617 54.713 53.050 0.076 0.000 0.907 74 N CB -0.294 38.235 38.487 0.071 0.000 0.977 74 N HN 0.417 8.821 8.380 0.040 0.000 0.449 75 K N -2.895 117.534 120.400 0.048 0.000 3.278 75 K HA 0.076 4.421 4.320 0.041 0.000 0.200 75 K C -1.296 175.321 176.600 0.029 0.000 1.107 75 K CA -1.122 55.187 56.287 0.037 0.000 0.923 75 K CB -0.471 32.045 32.500 0.027 0.000 0.787 75 K HN -0.612 7.588 8.250 0.043 0.076 0.481 76 C N 2.768 122.090 119.300 0.036 0.000 2.648 76 C HA 0.169 4.659 4.460 0.050 0.000 0.415 76 C C -0.602 174.395 174.990 0.012 0.000 1.366 76 C CA -2.378 56.667 59.018 0.044 0.000 1.756 76 C CB -0.627 27.169 27.740 0.093 0.000 2.549 76 C HN -0.235 8.019 8.230 0.039 0.000 0.597 77 P HA -0.144 4.261 4.420 -0.025 0.000 0.216 77 P C -0.961 176.313 177.300 -0.044 0.000 1.150 77 P CA 0.585 63.670 63.100 -0.026 0.000 0.843 77 P CB 0.167 31.849 31.700 -0.030 0.000 0.787 78 V N 0.537 120.412 119.914 -0.064 0.000 2.486 78 V HA -0.250 3.819 4.120 -0.086 0.000 0.290 78 V C -1.218 174.850 176.094 -0.043 0.000 0.991 78 V CA -1.040 61.203 62.300 -0.095 0.000 1.142 78 V CB -1.028 30.632 31.823 -0.272 0.000 0.926 78 V HN -0.538 7.601 8.190 -0.061 0.014 0.472 79 P HA -0.117 4.193 4.420 -0.182 0.000 0.269 79 P C 0.080 177.394 177.300 0.025 0.000 1.211 79 P CA 0.879 63.903 63.100 -0.126 0.000 0.781 79 P CB 0.466 32.042 31.700 -0.206 0.000 0.877 80 F N -4.014 115.922 119.950 -0.022 0.000 2.574 80 F HA -0.505 4.008 4.527 -0.022 0.000 0.630 80 F C 1.640 177.416 175.800 -0.040 0.000 0.496 80 F CA 2.432 60.419 58.000 -0.022 0.000 0.836 80 F CB -2.139 36.858 39.000 -0.006 0.000 1.679 80 F HN 0.267 8.289 8.300 -0.463 0.000 0.260 81 C N 0.973 120.358 119.300 0.142 0.000 2.336 81 C HA -0.535 4.004 4.460 0.132 0.000 0.272 81 C C 1.573 176.530 174.990 -0.054 0.000 1.160 81 C CA 3.574 62.647 59.018 0.091 0.000 1.783 81 C CB -1.169 26.651 27.740 0.133 0.000 2.050 81 C HN -0.183 8.023 8.230 0.152 0.115 0.443 82 L N -0.922 120.221 121.223 -0.134 0.000 1.971 82 L HA -0.522 3.543 4.340 -0.457 0.000 0.215 82 L C 2.059 178.493 176.870 -0.727 0.000 1.072 82 L CA 3.723 58.316 54.840 -0.411 0.000 0.758 82 L CB -1.006 40.936 42.059 -0.194 0.000 0.889 82 L HN 0.053 8.243 8.230 -0.067 0.000 0.433 83 N N -1.371 117.162 118.700 -0.280 0.000 2.094 83 N HA -0.385 4.351 4.740 -0.007 0.000 0.191 83 N C 2.159 177.632 175.510 -0.063 0.000 1.023 83 N CA 3.279 56.276 53.050 -0.088 0.000 0.857 83 N CB -0.195 38.325 38.487 0.056 0.000 1.013 83 N HN -0.287 8.007 8.380 -0.143 0.000 0.426 84 I N 0.381 120.929 120.570 -0.036 0.000 2.142 84 I HA -0.450 3.732 4.170 0.020 0.000 0.240 84 I C 1.925 178.013 176.117 -0.048 0.000 1.078 84 I CA 3.556 64.851 61.300 -0.009 0.000 1.343 84 I CB 0.002 38.016 38.000 0.022 0.000 1.046 84 I HN 0.306 8.509 8.210 -0.012 0.000 0.405 85 K N -1.325 119.003 120.400 -0.119 0.000 2.063 85 K HA -0.297 3.997 4.320 -0.044 0.000 0.208 85 K C 2.175 178.782 176.600 0.012 0.000 1.048 85 K CA 2.783 59.021 56.287 -0.082 0.000 0.928 85 K CB 0.134 32.571 32.500 -0.105 0.000 0.713 85 K HN 0.071 8.222 8.250 -0.164 0.000 0.442 86 H N -2.726 116.355 119.070 0.019 0.000 2.319 86 H HA -0.114 4.448 4.556 0.009 0.000 0.299 86 H C 0.786 176.122 175.328 0.014 0.000 1.092 86 H CA 1.573 57.630 56.048 0.015 0.000 1.302 86 H CB -0.072 29.701 29.762 0.017 0.000 1.373 86 H HN -0.070 7.940 8.280 -0.450 0.000 0.497 87 K N 0.000 120.474 120.400 0.123 0.000 2.780 87 K HA 0.000 4.365 4.320 0.076 0.000 0.191 87 K CA 0.000 56.331 56.287 0.073 0.000 0.838 87 K CB 0.000 32.535 32.500 0.059 0.000 1.064 87 K HN 0.000 8.195 8.250 0.094 0.111 0.543