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 2ko1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTDFLAGIRI VGEDKNGMTN QITGVISKFD TNIRTIVLNA KDGIFTCNLM DATA SEQUENCE IFVKNTDKLT TLMDKLRKVQ GVFTVERLSN LEHHHHHH 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 M HA 0.000 4.520 4.480 0.067 0.000 0.227 1 M C 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 T N 2.870 117.477 114.554 0.088 0.000 2.951 2 T HA 0.008 4.434 4.350 0.127 0.000 0.268 2 T C -0.980 173.825 174.700 0.175 0.000 1.073 2 T CA 1.115 63.284 62.100 0.114 0.000 1.134 2 T CB 0.133 69.040 68.868 0.065 0.000 0.884 2 T HN -0.016 8.259 8.240 0.058 0.000 0.479 3 D N -0.909 119.571 120.400 0.134 0.000 2.264 3 D HA 0.528 5.476 4.640 0.011 -0.301 0.249 3 D C -0.424 176.052 176.300 0.295 0.000 1.070 3 D CA -1.039 53.030 54.000 0.114 0.000 0.912 3 D CB 0.933 41.755 40.800 0.036 0.000 1.193 3 D HN -0.718 7.680 8.370 0.094 0.029 0.427 4 F N -4.600 115.477 119.950 0.212 0.000 2.693 4 F HA 0.207 4.894 4.527 0.266 0.000 0.309 4 F C -2.668 173.136 175.800 0.007 0.000 1.129 4 F CA -1.688 56.416 58.000 0.173 0.000 0.948 4 F CB 1.958 40.985 39.000 0.045 0.000 1.315 4 F HN 0.096 8.221 8.300 -0.292 0.000 0.447 5 L N 2.770 123.927 121.223 -0.109 0.000 2.433 5 L HA 0.179 3.908 4.340 -1.224 -0.124 0.284 5 L C -1.162 175.564 176.870 -0.242 0.000 1.120 5 L CA -0.668 53.764 54.840 -0.680 0.000 0.879 5 L CB -0.482 41.101 42.059 -0.793 0.000 1.232 5 L HN 0.184 8.490 8.230 0.126 0.000 0.454 6 A N 7.888 130.544 122.820 -0.273 0.000 2.304 6 A HA 0.272 4.677 4.320 0.142 0.000 0.301 6 A C -1.839 175.678 177.584 -0.111 0.000 1.132 6 A CA -0.990 51.013 52.037 -0.057 0.000 0.819 6 A CB 2.726 21.675 19.000 -0.085 0.000 1.094 6 A HN 0.669 8.546 8.150 -0.454 0.000 0.492 7 G N -0.848 107.930 108.800 -0.036 0.000 2.495 7 G HA2 0.943 5.078 3.960 -0.042 0.000 0.318 7 G HA3 0.943 4.893 3.960 -0.016 0.000 0.318 7 G C -2.119 172.787 174.900 0.009 0.000 1.257 7 G CA -1.477 43.608 45.100 -0.025 0.000 0.962 7 G HN 0.163 8.463 8.290 0.016 0.000 0.483 8 I N 1.885 122.468 120.570 0.022 0.000 2.689 8 I HA 0.643 4.971 4.170 0.027 -0.142 0.299 8 I C -2.068 174.074 176.117 0.042 0.000 1.059 8 I CA -1.424 59.896 61.300 0.034 0.000 1.055 8 I CB 5.103 43.131 38.000 0.046 0.000 1.243 8 I HN 1.026 9.143 8.210 0.025 0.108 0.425 9 R N 4.928 125.448 120.500 0.032 0.000 2.483 9 R HA 0.500 5.007 4.340 0.037 -0.144 0.303 9 R C -2.106 174.193 176.300 -0.001 0.000 0.987 9 R CA -1.298 54.816 56.100 0.024 0.000 0.881 9 R CB 3.268 33.580 30.300 0.020 0.000 1.177 9 R HN 0.934 9.119 8.270 0.026 0.101 0.451 10 I N 7.485 128.052 120.570 -0.004 0.000 2.355 10 I HA 0.582 4.893 4.170 -0.085 -0.193 0.288 10 I C -1.516 174.467 176.117 -0.224 0.000 0.999 10 I CA -1.128 60.133 61.300 -0.064 0.000 1.163 10 I CB 2.138 40.160 38.000 0.036 0.000 1.316 10 I HN 0.794 8.903 8.210 0.028 0.118 0.454 11 V N 8.141 127.827 119.914 -0.380 0.000 2.350 11 V HA 1.030 5.031 4.120 -0.721 -0.313 0.285 11 V C -0.961 174.414 176.094 -1.199 0.000 1.014 11 V CA -2.081 59.838 62.300 -0.635 0.000 0.831 11 V CB 1.779 33.422 31.823 -0.299 0.000 1.000 11 V HN 0.427 8.438 8.190 -0.297 0.000 0.433 12 G N 4.798 112.585 108.800 -1.690 0.000 2.733 12 G HA2 0.750 3.311 3.960 -2.331 0.000 0.288 12 G HA3 0.750 4.027 3.960 -1.138 0.000 0.288 12 G C -2.609 171.782 174.900 -0.848 0.000 1.373 12 G CA -1.551 42.599 45.100 -1.583 0.000 0.895 12 G HN 0.133 7.098 8.290 -2.208 0.000 0.479 13 E N -1.219 118.926 120.200 -0.091 0.000 2.376 13 E HA -0.170 4.352 4.350 0.286 0.000 0.266 13 E C -0.801 176.004 176.600 0.342 0.000 1.009 13 E CA -0.168 56.385 56.400 0.256 0.000 0.902 13 E CB 0.402 30.293 29.700 0.318 0.000 0.972 13 E HN -0.187 8.137 8.360 -0.059 0.000 0.439 14 D N 5.929 126.519 120.400 0.316 0.000 2.441 14 D HA -0.106 4.789 4.640 0.425 0.000 0.243 14 D C -1.055 175.339 176.300 0.157 0.000 1.257 14 D CA 0.462 54.639 54.000 0.295 0.000 1.027 14 D CB -0.691 40.238 40.800 0.215 0.000 1.084 14 D HN -0.074 8.443 8.370 0.244 0.000 0.514 15 K N 3.831 124.309 120.400 0.129 0.000 2.166 15 K HA 0.182 4.540 4.320 0.063 0.000 0.245 15 K C 0.236 176.842 176.600 0.011 0.000 0.967 15 K CA -1.602 54.724 56.287 0.065 0.000 0.863 15 K CB 3.396 35.938 32.500 0.071 0.000 1.107 15 K HN -0.242 8.080 8.250 0.175 0.033 0.436 16 N N 2.409 121.113 118.700 0.006 0.000 2.874 16 N HA -0.267 4.459 4.740 -0.024 0.000 0.316 16 N C -0.342 175.153 175.510 -0.026 0.000 1.205 16 N CA 0.871 53.913 53.050 -0.013 0.000 1.180 16 N CB -1.708 36.776 38.487 -0.005 0.000 1.450 16 N HN 0.595 8.986 8.380 0.019 0.000 0.528 17 G N 1.254 110.023 108.800 -0.050 0.000 3.611 17 G HA2 -0.230 3.691 3.960 -0.066 0.000 0.217 17 G HA3 -0.230 3.707 3.960 -0.039 0.000 0.217 17 G C 0.641 175.484 174.900 -0.095 0.000 1.023 17 G CA 0.618 45.682 45.100 -0.061 0.000 0.887 17 G HN 0.526 8.720 8.290 -0.066 0.056 0.420 18 M N 3.440 122.986 119.600 -0.090 0.000 2.073 18 M HA -0.312 4.130 4.480 -0.063 0.000 0.258 18 M C 1.598 177.674 176.300 -0.372 0.000 1.070 18 M CA 3.052 58.277 55.300 -0.125 0.000 1.103 18 M CB -0.665 31.952 32.600 0.027 0.000 1.321 18 M HN -0.450 7.811 8.290 -0.048 0.000 0.405 19 T N -2.978 111.249 114.554 -0.546 0.000 2.803 19 T HA -0.372 3.291 4.350 -1.145 0.000 0.269 19 T C 1.446 175.928 174.700 -0.363 0.000 1.052 19 T CA 4.154 65.845 62.100 -0.682 0.000 1.136 19 T CB -0.806 67.760 68.868 -0.503 0.000 0.864 19 T HN -0.174 7.822 8.240 -0.406 0.000 0.467 20 N N 1.503 120.062 118.700 -0.236 0.000 2.173 20 N HA -0.195 4.455 4.740 -0.151 0.000 0.184 20 N C 2.161 177.586 175.510 -0.142 0.000 1.025 20 N CA 3.487 56.442 53.050 -0.158 0.000 0.852 20 N CB -0.263 38.157 38.487 -0.112 0.000 0.998 20 N HN -0.764 7.361 8.380 -0.221 0.122 0.427 21 Q N 0.907 120.628 119.800 -0.131 0.000 2.119 21 Q HA -0.286 3.999 4.340 -0.092 0.000 0.201 21 Q C 2.268 178.201 176.000 -0.113 0.000 0.972 21 Q CA 3.031 58.773 55.803 -0.101 0.000 0.847 21 Q CB -0.168 28.529 28.738 -0.068 0.000 0.903 21 Q HN 0.208 8.396 8.270 -0.137 0.000 0.433 22 I N 0.223 120.714 120.570 -0.131 0.000 2.142 22 I HA -0.431 3.706 4.170 -0.054 0.000 0.240 22 I C 2.169 178.211 176.117 -0.125 0.000 1.078 22 I CA 2.767 64.010 61.300 -0.096 0.000 1.343 22 I CB -1.024 36.933 38.000 -0.072 0.000 1.046 22 I HN 0.448 8.553 8.210 -0.175 0.000 0.405 23 T N 0.720 115.187 114.554 -0.145 0.000 2.951 23 T HA -0.199 4.077 4.350 -0.125 0.000 0.268 23 T C 2.140 176.743 174.700 -0.162 0.000 1.073 23 T CA 4.341 66.360 62.100 -0.136 0.000 1.134 23 T CB -0.407 68.393 68.868 -0.114 0.000 0.884 23 T HN -0.703 7.433 8.240 -0.174 0.000 0.479 24 G N 1.917 110.626 108.800 -0.151 0.000 2.421 24 G HA2 -0.256 3.626 3.960 -0.130 0.000 0.216 24 G HA3 -0.256 3.630 3.960 -0.122 0.000 0.216 24 G C 1.609 176.388 174.900 -0.202 0.000 1.171 24 G CA 2.001 47.014 45.100 -0.146 0.000 0.775 24 G HN -0.277 7.843 8.290 -0.142 0.085 0.543 25 V N 2.782 122.559 119.914 -0.229 0.000 2.392 25 V HA -0.434 3.533 4.120 -0.254 0.000 0.249 25 V C 1.661 177.311 176.094 -0.739 0.000 1.059 25 V CA 3.478 65.579 62.300 -0.331 0.000 1.051 25 V CB -0.043 31.645 31.823 -0.224 0.000 0.658 25 V HN 0.047 8.128 8.190 -0.181 0.000 0.455 26 I N -1.546 118.606 120.570 -0.697 0.000 2.226 26 I HA -0.404 2.552 4.170 -2.024 0.000 0.245 26 I C 2.223 178.001 176.117 -0.565 0.000 1.100 26 I CA 3.422 64.176 61.300 -0.910 0.000 1.374 26 I CB -0.011 37.802 38.000 -0.312 0.000 1.057 26 I HN -0.445 7.433 8.210 -0.418 0.081 0.413 27 S N 0.371 115.888 115.700 -0.304 0.000 2.447 27 S HA -0.226 4.188 4.470 -0.093 0.000 0.233 27 S C 0.976 175.504 174.600 -0.120 0.000 1.006 27 S CA 2.741 60.851 58.200 -0.150 0.000 0.957 27 S CB -0.145 62.991 63.200 -0.106 0.000 0.773 27 S HN 0.219 8.175 8.310 -0.285 0.183 0.507 28 K N -0.879 119.409 120.400 -0.188 0.000 2.410 28 K HA 0.138 4.436 4.320 -0.036 0.000 0.200 28 K C 0.316 176.927 176.600 0.018 0.000 1.023 28 K CA -0.196 56.041 56.287 -0.084 0.000 1.149 28 K CB -0.208 32.241 32.500 -0.086 0.000 0.859 28 K HN -0.748 7.173 8.250 -0.310 0.144 0.514 29 F N 2.446 122.391 119.950 -0.007 0.000 2.456 29 F HA -0.243 4.279 4.527 -0.008 0.000 0.306 29 F C 0.623 176.418 175.800 -0.008 0.000 1.278 29 F CA -0.645 57.350 58.000 -0.008 0.000 1.264 29 F CB 0.042 39.036 39.000 -0.010 0.000 1.253 29 F HN -0.624 7.423 8.300 -0.122 0.179 0.554 30 D N -2.008 118.514 120.400 0.204 0.000 2.249 30 D HA -0.104 4.583 4.640 0.078 0.000 0.205 30 D C 0.175 176.515 176.300 0.066 0.000 0.962 30 D CA 1.563 55.612 54.000 0.083 0.000 0.860 30 D CB 0.124 40.936 40.800 0.020 0.000 0.955 30 D HN 0.161 8.639 8.370 0.179 0.000 0.505 31 T N -1.353 113.251 114.554 0.083 0.000 2.897 31 T HA 0.061 4.437 4.350 0.042 0.000 0.278 31 T C -1.116 173.640 174.700 0.094 0.000 0.981 31 T CA -1.289 60.850 62.100 0.065 0.000 0.973 31 T CB 1.110 69.995 68.868 0.030 0.000 1.092 31 T HN -0.666 7.610 8.240 0.126 0.040 0.543 32 N N 2.013 120.767 118.700 0.091 0.000 2.438 32 N HA 0.075 4.860 4.740 0.075 0.000 0.282 32 N C -1.172 174.401 175.510 0.104 0.000 1.037 32 N CA -0.457 52.647 53.050 0.090 0.000 0.942 32 N CB 1.485 40.019 38.487 0.079 0.000 1.136 32 N HN 0.251 8.688 8.380 0.095 0.000 0.481 33 I N 4.011 124.629 120.570 0.080 0.000 2.347 33 I HA -0.137 4.073 4.170 0.067 0.000 0.294 33 I C 0.241 176.397 176.117 0.065 0.000 1.090 33 I CA 0.782 62.122 61.300 0.066 0.000 1.314 33 I CB -0.767 37.260 38.000 0.045 0.000 1.423 33 I HN 0.479 8.729 8.210 0.067 0.000 0.503 34 R N 6.976 127.520 120.500 0.073 0.000 2.210 34 R HA 0.147 4.540 4.340 0.088 0.000 0.203 34 R C 0.167 176.495 176.300 0.048 0.000 1.010 34 R CA 0.231 56.382 56.100 0.086 0.000 1.008 34 R CB 1.488 31.878 30.300 0.150 0.000 0.923 34 R HN 0.218 8.522 8.270 0.056 0.000 0.469 35 T N -0.622 113.955 114.554 0.037 0.000 3.012 35 T HA 0.261 4.598 4.350 -0.022 0.000 0.330 35 T C -2.648 172.067 174.700 0.024 0.000 1.321 35 T CA -0.400 61.705 62.100 0.007 0.000 1.067 35 T CB 3.105 71.960 68.868 -0.021 0.000 1.235 35 T HN -0.428 7.832 8.240 0.034 0.000 0.479 36 I N 3.587 124.167 120.570 0.017 0.000 2.715 36 I HA 0.750 5.216 4.170 0.045 -0.269 0.288 36 I C -2.274 173.862 176.117 0.031 0.000 1.371 36 I CA -1.055 60.264 61.300 0.031 0.000 1.056 36 I CB 3.556 41.569 38.000 0.022 0.000 1.339 36 I HN 0.102 8.315 8.210 0.005 0.000 0.425 37 V N 9.429 129.370 119.914 0.045 0.000 2.357 37 V HA 0.358 4.489 4.120 0.019 0.000 0.281 37 V C -2.109 174.012 176.094 0.044 0.000 1.015 37 V CA -0.884 61.439 62.300 0.038 0.000 0.827 37 V CB 2.119 33.972 31.823 0.050 0.000 1.018 37 V HN 0.588 8.704 8.190 0.055 0.108 0.432 38 L N 8.689 129.931 121.223 0.031 0.000 2.296 38 L HA 0.624 5.276 4.340 0.103 -0.251 0.286 38 L C -1.159 175.739 176.870 0.046 0.000 1.023 38 L CA -1.147 53.727 54.840 0.056 0.000 0.812 38 L CB 1.671 43.736 42.059 0.010 0.000 1.223 38 L HN 0.335 8.572 8.230 0.010 0.000 0.421 39 N N 4.361 123.114 118.700 0.087 0.000 2.430 39 N HA 0.210 4.976 4.740 0.043 0.000 0.290 39 N C -1.783 173.801 175.510 0.124 0.000 1.063 39 N CA -0.727 52.367 53.050 0.072 0.000 0.883 39 N CB 2.696 41.212 38.487 0.047 0.000 1.465 39 N HN -0.230 8.225 8.380 0.125 0.000 0.493 40 A N 2.982 125.869 122.820 0.111 0.000 2.279 40 A HA 0.379 5.022 4.320 0.227 -0.187 0.306 40 A C -0.586 177.054 177.584 0.094 0.000 1.300 40 A CA -0.724 51.401 52.037 0.148 0.000 0.925 40 A CB 0.241 19.315 19.000 0.122 0.000 1.152 40 A HN 0.536 8.724 8.150 0.064 0.000 0.544 41 K N 3.496 123.951 120.400 0.091 0.000 2.378 41 K HA 0.358 4.710 4.320 0.053 0.000 0.252 41 K C -0.087 176.550 176.600 0.061 0.000 0.931 41 K CA -1.070 55.255 56.287 0.063 0.000 0.794 41 K CB 2.087 34.617 32.500 0.051 0.000 1.181 41 K HN 0.483 8.799 8.250 0.109 0.000 0.425 42 D N 2.804 123.233 120.400 0.049 0.000 2.429 42 D HA -0.366 4.294 4.640 0.035 0.000 0.162 42 D C -0.021 176.310 176.300 0.051 0.000 1.615 42 D CA 1.924 55.950 54.000 0.043 0.000 1.630 42 D CB -0.166 40.657 40.800 0.037 0.000 1.347 42 D HN 0.768 9.164 8.370 0.043 0.000 0.454 43 G N -4.525 104.317 108.800 0.071 0.000 3.658 43 G HA2 -0.168 3.843 3.960 0.083 0.000 0.220 43 G HA3 -0.168 3.835 3.960 0.071 0.000 0.220 43 G C -1.638 173.335 174.900 0.123 0.000 0.917 43 G CA -0.054 45.097 45.100 0.085 0.000 0.865 43 G HN -0.122 8.072 8.290 0.078 0.142 0.652 44 I N -0.340 120.302 120.570 0.121 0.000 2.892 44 I HA 0.653 5.076 4.170 0.146 -0.165 0.306 44 I C -2.614 173.581 176.117 0.130 0.000 1.078 44 I CA -1.708 59.662 61.300 0.117 0.000 1.032 44 I CB 3.996 42.057 38.000 0.102 0.000 1.229 44 I HN -0.265 8.003 8.210 0.098 0.000 0.435 45 F N -1.027 118.928 119.950 0.009 0.000 2.551 45 F HA 0.953 5.687 4.527 -0.001 -0.208 0.316 45 F C -2.012 173.766 175.800 -0.036 0.000 1.089 45 F CA -2.901 55.090 58.000 -0.016 0.000 0.915 45 F CB 3.473 42.456 39.000 -0.028 0.000 1.186 45 F HN 0.680 8.771 8.300 -0.348 0.000 0.456 46 T N 4.321 118.949 114.554 0.124 0.000 2.842 46 T HA 0.620 5.171 4.350 -0.086 -0.252 0.308 46 T C -0.674 174.116 174.700 0.151 0.000 1.041 46 T CA -1.559 60.568 62.100 0.046 0.000 0.964 46 T CB 0.521 69.398 68.868 0.015 0.000 0.972 46 T HN 0.418 8.768 8.240 0.183 0.000 0.460 47 C N 11.144 130.562 119.300 0.197 0.000 2.225 47 C HA 0.239 4.938 4.460 0.133 -0.159 0.328 47 C C -1.695 173.351 174.990 0.094 0.000 1.187 47 C CA -2.200 56.914 59.018 0.160 0.000 1.665 47 C CB 1.084 28.943 27.740 0.198 0.000 2.253 47 C HN 1.152 9.391 8.230 0.179 0.099 0.497 48 N N 10.127 128.873 118.700 0.077 0.000 2.420 48 N HA 0.502 5.479 4.740 0.064 -0.198 0.249 48 N C -1.308 174.244 175.510 0.069 0.000 1.033 48 N CA -0.417 52.675 53.050 0.070 0.000 0.944 48 N CB 0.387 38.919 38.487 0.075 0.000 1.113 48 N HN 0.704 9.015 8.380 0.076 0.114 0.502 49 L N 5.723 126.986 121.223 0.068 0.000 2.307 49 L HA 0.398 4.774 4.340 0.061 0.000 0.282 49 L C -1.860 175.034 176.870 0.040 0.000 1.051 49 L CA -0.421 54.459 54.840 0.066 0.000 0.804 49 L CB 2.645 44.764 42.059 0.099 0.000 1.197 49 L HN 0.837 8.998 8.230 0.067 0.109 0.431 50 M N 6.105 125.719 119.600 0.024 0.000 2.093 50 M HA 0.728 5.354 4.480 -0.092 -0.201 0.297 50 M C -1.321 174.918 176.300 -0.102 0.000 0.938 50 M CA -2.449 52.821 55.300 -0.051 0.000 0.920 50 M CB 0.648 33.259 32.600 0.018 0.000 1.517 50 M HN 0.601 8.913 8.290 0.037 0.000 0.427 51 I N -2.526 117.936 120.570 -0.180 0.000 3.095 51 I HA 0.605 4.711 4.170 -0.108 0.000 0.310 51 I C -2.431 173.494 176.117 -0.321 0.000 1.196 51 I CA -2.055 59.150 61.300 -0.159 0.000 0.985 51 I CB 3.696 41.679 38.000 -0.027 0.000 1.250 51 I HN 0.625 8.713 8.210 -0.204 0.000 0.446 52 F N 1.432 121.305 119.950 -0.128 0.000 2.404 52 F HA 0.675 5.264 4.527 -0.254 -0.214 0.345 52 F C 0.357 175.992 175.800 -0.275 0.000 1.110 52 F CA -0.484 57.394 58.000 -0.202 0.000 1.130 52 F CB 1.229 40.150 39.000 -0.132 0.000 1.129 52 F HN -0.120 8.263 8.300 0.138 0.000 0.500 53 V N -1.162 118.561 119.914 -0.318 0.000 2.960 53 V HA 0.483 4.475 4.120 -0.213 0.000 0.315 53 V C -0.697 175.184 176.094 -0.356 0.000 1.087 53 V CA -3.049 59.023 62.300 -0.379 0.000 0.982 53 V CB 3.166 34.676 31.823 -0.521 0.000 1.039 53 V HN 0.609 8.492 8.190 -0.513 0.000 0.437 54 K N 1.709 122.001 120.400 -0.179 0.000 2.365 54 K HA -0.147 4.146 4.320 -0.046 0.000 0.197 54 K C -1.263 175.344 176.600 0.013 0.000 1.042 54 K CA 2.435 58.681 56.287 -0.068 0.000 0.987 54 K CB 0.417 32.897 32.500 -0.034 0.000 0.779 54 K HN 0.667 8.827 8.250 -0.150 0.000 0.484 55 N N -8.219 110.482 118.700 0.001 0.000 3.185 55 N HA 0.099 5.060 4.740 0.369 0.000 0.238 55 N C -0.277 175.364 175.510 0.218 0.000 1.451 55 N CA -0.652 52.508 53.050 0.183 0.000 0.888 55 N CB 2.343 40.887 38.487 0.095 0.000 1.413 55 N HN -0.682 7.577 8.380 -0.125 0.046 0.511 56 T N -4.888 109.833 114.554 0.280 0.000 2.867 56 T HA -0.266 4.312 4.350 0.379 0.000 0.268 56 T C 1.419 176.176 174.700 0.096 0.000 1.057 56 T CA 3.715 65.954 62.100 0.231 0.000 1.136 56 T CB -0.170 68.775 68.868 0.128 0.000 0.874 56 T HN 0.266 8.648 8.240 0.235 0.000 0.466 57 D N 2.356 122.791 120.400 0.058 0.000 2.144 57 D HA -0.210 4.439 4.640 0.016 0.000 0.199 57 D C 2.333 178.626 176.300 -0.011 0.000 0.984 57 D CA 3.516 57.527 54.000 0.018 0.000 0.834 57 D CB -0.053 40.754 40.800 0.013 0.000 0.955 57 D HN 0.085 8.474 8.370 0.071 0.023 0.465 58 K N 0.193 120.579 120.400 -0.024 0.000 2.063 58 K HA -0.282 3.989 4.320 -0.081 0.000 0.208 58 K C 1.876 178.414 176.600 -0.103 0.000 1.048 58 K CA 2.565 58.806 56.287 -0.076 0.000 0.928 58 K CB -0.519 31.921 32.500 -0.100 0.000 0.713 58 K HN -0.258 8.277 8.250 -0.002 -0.286 0.442 59 L N -2.486 118.698 121.223 -0.065 0.000 2.017 59 L HA -0.252 4.019 4.340 -0.116 0.000 0.208 59 L C 1.481 178.322 176.870 -0.049 0.000 1.073 59 L CA 3.022 57.825 54.840 -0.060 0.000 0.745 59 L CB -0.252 41.822 42.059 0.026 0.000 0.894 59 L HN -0.732 7.396 8.230 -0.021 0.089 0.432 60 T N -4.628 109.914 114.554 -0.019 0.000 2.881 60 T HA -0.328 4.016 4.350 -0.010 0.000 0.270 60 T C 1.888 176.567 174.700 -0.035 0.000 1.068 60 T CA 3.281 65.371 62.100 -0.016 0.000 1.131 60 T CB -0.368 68.499 68.868 -0.001 0.000 0.871 60 T HN -0.053 8.187 8.240 -0.000 0.000 0.479 61 T N 4.032 118.552 114.554 -0.058 0.000 2.777 61 T HA -0.241 4.082 4.350 -0.044 0.000 0.266 61 T C 1.549 176.185 174.700 -0.107 0.000 1.040 61 T CA 4.382 66.439 62.100 -0.072 0.000 1.141 61 T CB -0.293 68.525 68.868 -0.084 0.000 0.868 61 T HN -0.288 7.805 8.240 -0.058 0.112 0.444 62 L N 0.394 121.507 121.223 -0.184 0.000 2.083 62 L HA -0.484 3.626 4.340 -0.384 0.000 0.209 62 L C 2.004 178.830 176.870 -0.072 0.000 1.083 62 L CA 3.146 57.819 54.840 -0.279 0.000 0.752 62 L CB -0.799 40.998 42.059 -0.436 0.000 0.899 62 L HN -0.617 7.504 8.230 -0.182 0.000 0.433 63 M N -1.492 118.085 119.600 -0.038 0.000 2.073 63 M HA -0.567 3.930 4.480 0.029 0.000 0.258 63 M C 2.099 178.414 176.300 0.025 0.000 1.070 63 M CA 4.240 59.545 55.300 0.009 0.000 1.103 63 M CB -0.572 32.030 32.600 0.003 0.000 1.321 63 M HN -0.647 7.596 8.290 -0.059 0.011 0.405 64 D N -1.106 119.301 120.400 0.011 0.000 2.144 64 D HA -0.277 4.377 4.640 0.024 0.000 0.199 64 D C 2.497 178.822 176.300 0.042 0.000 0.984 64 D CA 3.584 57.597 54.000 0.021 0.000 0.834 64 D CB -0.085 40.721 40.800 0.009 0.000 0.955 64 D HN -0.540 7.826 8.370 -0.007 0.000 0.465 65 K N -0.923 119.510 120.400 0.055 0.000 2.097 65 K HA -0.246 4.129 4.320 0.092 0.000 0.206 65 K C 2.712 179.400 176.600 0.146 0.000 1.049 65 K CA 3.078 59.434 56.287 0.116 0.000 0.933 65 K CB -0.033 32.573 32.500 0.177 0.000 0.717 65 K HN -0.574 7.599 8.250 0.023 0.091 0.442 66 L N -2.028 119.286 121.223 0.152 0.000 2.131 66 L HA -0.161 4.259 4.340 0.133 0.000 0.206 66 L C 1.673 178.585 176.870 0.070 0.000 1.087 66 L CA 2.540 57.457 54.840 0.128 0.000 0.767 66 L CB -0.070 42.073 42.059 0.141 0.000 0.917 66 L HN -0.218 7.991 8.230 0.136 0.103 0.441 67 R N -3.186 117.347 120.500 0.055 0.000 2.341 67 R HA -0.262 4.095 4.340 0.028 0.000 0.213 67 R C 0.698 177.021 176.300 0.039 0.000 1.082 67 R CA 2.069 58.191 56.100 0.038 0.000 1.017 67 R CB -0.560 29.759 30.300 0.032 0.000 0.860 67 R HN -0.203 8.023 8.270 0.059 0.079 0.473 68 K N -3.378 117.050 120.400 0.046 0.000 2.439 68 K HA -0.131 4.211 4.320 0.037 0.000 0.197 68 K C 0.215 176.838 176.600 0.038 0.000 1.041 68 K CA 0.310 56.622 56.287 0.041 0.000 0.970 68 K CB -0.164 32.363 32.500 0.045 0.000 0.773 68 K HN -0.651 7.550 8.250 0.057 0.083 0.479 69 V N 1.449 121.386 119.914 0.040 0.000 2.368 69 V HA 0.052 4.194 4.120 0.037 0.000 0.266 69 V C 0.987 177.108 176.094 0.044 0.000 1.045 69 V CA -1.242 61.082 62.300 0.040 0.000 0.899 69 V CB -0.882 30.968 31.823 0.045 0.000 1.006 69 V HN -0.580 7.573 8.190 0.042 0.063 0.470 70 Q N 7.845 127.675 119.800 0.049 0.000 2.234 70 Q HA -0.279 4.097 4.340 0.060 0.000 0.206 70 Q C 0.416 176.467 176.000 0.085 0.000 0.980 70 Q CA 2.623 58.462 55.803 0.061 0.000 0.869 70 Q CB -0.554 28.216 28.738 0.055 0.000 0.912 70 Q HN 0.659 8.955 8.270 0.044 0.000 0.436 71 G N -1.649 107.200 108.800 0.082 0.000 2.471 71 G HA2 -0.066 4.171 3.960 0.144 0.000 0.219 71 G HA3 -0.066 3.964 3.960 0.117 0.000 0.219 71 G C -1.014 173.903 174.900 0.029 0.000 1.125 71 G CA 0.170 45.335 45.100 0.108 0.000 0.775 71 G HN 0.379 8.680 8.290 0.070 0.032 0.548 72 V N 1.668 121.552 119.914 -0.050 0.000 2.546 72 V HA -0.114 3.622 4.120 -0.641 0.000 0.284 72 V C -1.084 174.906 176.094 -0.174 0.000 1.050 72 V CA 0.852 62.981 62.300 -0.285 0.000 0.981 72 V CB 0.448 32.173 31.823 -0.163 0.000 0.990 72 V HN -0.568 7.479 8.190 0.011 0.149 0.474 73 F N 2.460 122.374 119.950 -0.060 0.000 2.752 73 F HA 0.323 4.836 4.527 -0.023 0.000 0.310 73 F C -0.231 175.543 175.800 -0.042 0.000 1.097 73 F CA -0.952 57.022 58.000 -0.043 0.000 1.238 73 F CB 1.228 40.201 39.000 -0.045 0.000 1.061 73 F HN -0.201 7.262 8.300 -1.394 0.000 0.591 74 T N 0.592 115.086 114.554 -0.101 0.000 2.847 74 T HA 0.280 4.648 4.350 0.029 0.000 0.291 74 T C -1.414 173.236 174.700 -0.083 0.000 0.998 74 T CA -0.984 61.095 62.100 -0.035 0.000 0.967 74 T CB 1.994 70.862 68.868 -0.001 0.000 0.954 74 T HN -0.436 7.549 8.240 -0.425 0.000 0.441 75 V N 7.760 127.657 119.914 -0.027 0.000 2.357 75 V HA 0.497 4.750 4.120 -0.025 -0.147 0.281 75 V C -1.699 174.398 176.094 0.004 0.000 1.015 75 V CA -0.935 61.357 62.300 -0.013 0.000 0.827 75 V CB 1.095 32.921 31.823 0.004 0.000 1.018 75 V HN 0.653 8.840 8.190 -0.004 0.000 0.432 76 E N 5.801 126.004 120.200 0.005 0.000 2.359 76 E HA 0.509 4.866 4.350 0.012 0.000 0.266 76 E C -1.999 174.610 176.600 0.016 0.000 0.920 76 E CA -2.632 53.774 56.400 0.011 0.000 0.788 76 E CB 3.922 33.629 29.700 0.011 0.000 1.279 76 E HN 0.315 8.675 8.360 -0.000 0.000 0.438 77 R N 1.882 122.392 120.500 0.017 0.000 2.404 77 R HA 0.193 4.671 4.340 0.022 -0.125 0.291 77 R C -0.348 175.965 176.300 0.022 0.000 1.025 77 R CA -0.532 55.580 56.100 0.020 0.000 0.991 77 R CB 1.203 31.516 30.300 0.021 0.000 1.053 77 R HN 0.343 8.622 8.270 0.015 0.000 0.479 78 L N 7.007 128.244 121.223 0.025 0.000 2.287 78 L HA 0.333 4.690 4.340 0.028 0.000 0.280 78 L C -0.370 176.512 176.870 0.021 0.000 1.055 78 L CA -0.835 54.022 54.840 0.027 0.000 0.863 78 L CB -0.672 41.409 42.059 0.036 0.000 1.245 78 L HN 0.377 8.504 8.230 0.025 0.117 0.432 79 S N 3.558 119.268 115.700 0.016 0.000 2.335 79 S HA -0.252 4.215 4.470 -0.004 0.000 0.217 79 S C 0.095 174.701 174.600 0.010 0.000 1.032 79 S CA 1.675 59.877 58.200 0.004 0.000 0.985 79 S CB 0.280 63.479 63.200 -0.002 0.000 0.896 79 S HN 0.141 8.461 8.310 0.017 0.000 0.445 80 N N 0.759 119.473 118.700 0.023 0.000 2.420 80 N HA -0.026 4.735 4.740 0.035 0.000 0.262 80 N C -0.899 174.651 175.510 0.066 0.000 1.144 80 N CA -0.185 52.889 53.050 0.040 0.000 0.952 80 N CB 0.179 38.690 38.487 0.040 0.000 1.081 80 N HN -0.399 7.995 8.380 0.022 0.000 0.480 81 L N 2.880 124.154 121.223 0.086 0.000 2.400 81 L HA 0.229 4.647 4.340 0.129 0.000 0.264 81 L C 0.876 177.881 176.870 0.225 0.000 1.061 81 L CA -0.845 54.080 54.840 0.141 0.000 0.799 81 L CB 1.354 43.464 42.059 0.086 0.000 1.240 81 L HN 0.239 8.514 8.230 0.075 0.000 0.461 82 E N -1.759 118.617 120.200 0.294 0.000 2.437 82 E HA -0.030 4.482 4.350 0.270 0.000 0.195 82 E C -1.100 175.504 176.600 0.007 0.000 1.029 82 E CA -0.415 56.109 56.400 0.206 0.000 0.948 82 E CB -0.111 29.679 29.700 0.150 0.000 1.082 82 E HN 0.213 8.802 8.360 0.382 0.000 0.456 83 H N 0.751 119.823 119.070 0.003 0.000 2.741 83 H HA 0.250 4.681 4.556 -0.209 0.000 0.282 83 H C -0.807 174.542 175.328 0.035 0.000 1.122 83 H CA -0.018 55.980 56.048 -0.082 0.000 1.293 83 H CB -0.825 28.901 29.762 -0.060 0.000 1.415 83 H HN -0.348 8.085 8.280 0.397 0.086 0.472 84 H N 0.985 120.104 119.070 0.083 0.000 2.902 84 H HA 0.224 4.865 4.556 0.143 0.000 0.297 84 H C -1.655 173.702 175.328 0.049 0.000 1.406 84 H CA -1.201 54.902 56.048 0.091 0.000 1.134 84 H CB 0.759 30.553 29.762 0.053 0.000 1.833 84 H HN 0.044 8.056 8.280 -0.446 0.000 0.527 85 H N -1.377 117.793 119.070 0.168 0.000 3.192 85 H HA -0.212 4.291 4.556 -0.087 0.000 0.295 85 H C -1.357 173.999 175.328 0.048 0.000 0.943 85 H CA 0.608 56.643 56.048 -0.021 0.000 1.416 85 H CB -0.028 29.663 29.762 -0.119 0.000 1.434 85 H HN 0.077 8.730 8.280 0.622 0.000 0.565 86 H N -0.312 118.819 119.070 0.101 0.000 3.650 86 H HA -0.282 4.314 4.556 0.066 0.000 0.336 86 H C -1.558 173.760 175.328 -0.017 0.000 0.954 86 H CA -0.041 56.035 56.048 0.048 0.000 1.020 86 H CB -0.797 28.993 29.762 0.047 0.000 1.472 86 H HN 0.288 8.531 8.280 -0.062 0.000 0.357 87 H N 4.150 123.217 119.070 -0.004 0.000 2.481 87 H HA 0.327 4.764 4.556 -0.198 0.000 0.333 87 H C -1.402 173.937 175.328 0.019 0.000 1.066 87 H CA -0.702 55.277 56.048 -0.115 0.000 1.209 87 H CB 1.531 31.156 29.762 -0.228 0.000 1.445 87 H HN 0.165 8.560 8.280 0.193 0.000 0.488 88 H N 0.000 118.680 119.070 -0.651 0.000 2.539 88 H HA 0.000 4.220 4.556 -0.561 0.000 0.296 88 H CA 0.000 55.754 56.048 -0.491 0.000 1.023 88 H CB 0.000 29.638 29.762 -0.207 0.000 1.292 88 H HN 0.000 8.011 8.280 -0.448 0.000 0.496