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 2aje_1_A DATA FIRST_RESID 9 DATA SEQUENCE QRRIRRPFSV AEVEALVQAV EKLGTGRWRD VKLCAFEDAD HRTYVDLKDK DATA SEQUENCE WKTLVHTAKI SPQQRRGEPV PQELLNRVLN AHGYWTQQQM QQLQQNV 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 9 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 9 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 9 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 9 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 10 R N -0.659 119.835 120.500 -0.010 0.000 3.946 10 R HA -0.251 4.082 4.340 -0.012 0.000 0.329 10 R C -1.287 175.005 176.300 -0.014 0.000 1.209 10 R CA 0.118 56.212 56.100 -0.011 0.000 0.909 10 R CB -0.986 29.309 30.300 -0.008 0.000 1.355 10 R HN -0.027 8.237 8.270 -0.010 0.000 0.539 11 R N 0.348 120.839 120.500 -0.015 0.000 2.401 11 R HA -0.146 4.184 4.340 -0.016 0.000 0.299 11 R C -0.405 175.878 176.300 -0.027 0.000 1.064 11 R CA 0.035 56.124 56.100 -0.018 0.000 1.000 11 R CB 0.179 30.469 30.300 -0.017 0.000 0.973 11 R HN -0.376 7.829 8.270 -0.014 0.057 0.438 12 I N 4.678 125.230 120.570 -0.030 0.000 2.359 12 I HA 0.040 4.177 4.170 -0.055 0.000 0.294 12 I C -0.190 175.891 176.117 -0.060 0.000 0.987 12 I CA -2.062 59.209 61.300 -0.048 0.000 1.225 12 I CB 0.593 38.567 38.000 -0.044 0.000 1.366 12 I HN 0.264 8.460 8.210 -0.023 0.000 0.466 13 R N 7.424 127.869 120.500 -0.093 0.000 2.413 13 R HA -0.072 4.234 4.340 -0.057 0.000 0.333 13 R C -0.809 175.412 176.300 -0.132 0.000 1.074 13 R CA 0.490 56.530 56.100 -0.100 0.000 0.982 13 R CB -0.139 30.089 30.300 -0.120 0.000 0.981 13 R HN 0.353 8.562 8.270 -0.102 0.000 0.452 14 R N 6.024 126.506 120.500 -0.029 0.000 2.607 14 R HA 0.401 4.804 4.340 0.104 0.000 0.278 14 R C -1.301 175.066 176.300 0.111 0.000 1.637 14 R CA -1.515 54.628 56.100 0.072 0.000 1.325 14 R CB 0.783 31.128 30.300 0.076 0.000 1.211 14 R HN 0.129 8.389 8.270 -0.017 0.000 0.565 15 P HA 0.010 4.393 4.420 -0.062 0.000 0.220 15 P C -1.005 176.194 177.300 -0.170 0.000 1.152 15 P CA 1.156 64.282 63.100 0.044 0.000 0.812 15 P CB 0.502 32.330 31.700 0.214 0.000 0.792 16 F N -2.946 117.099 119.950 0.159 0.000 2.631 16 F HA 0.196 4.897 4.527 0.067 -0.134 0.328 16 F C -0.658 175.203 175.800 0.102 0.000 1.067 16 F CA -1.366 56.690 58.000 0.094 0.000 0.969 16 F CB 3.913 42.938 39.000 0.040 0.000 1.332 16 F HN -0.757 7.869 8.300 0.544 0.000 0.490 17 S N -1.609 114.245 115.700 0.257 0.000 2.661 17 S HA 0.145 4.777 4.470 0.168 -0.061 0.268 17 S C -0.243 174.428 174.600 0.120 0.000 1.162 17 S CA -0.733 57.563 58.200 0.160 0.000 0.817 17 S CB 2.090 65.357 63.200 0.111 0.000 1.141 17 S HN -0.557 8.006 8.310 0.293 -0.077 0.477 18 V N 2.127 122.091 119.914 0.083 0.000 2.453 18 V HA -0.360 3.797 4.120 0.062 0.000 0.252 18 V C 0.875 176.997 176.094 0.046 0.000 1.068 18 V CA 3.423 65.758 62.300 0.058 0.000 1.070 18 V CB -0.220 31.629 31.823 0.042 0.000 0.664 18 V HN 0.495 8.734 8.190 0.082 0.000 0.461 19 A N -1.517 121.330 122.820 0.045 0.000 1.883 19 A HA -0.331 3.995 4.320 0.011 0.000 0.217 19 A C 1.852 179.464 177.584 0.047 0.000 1.186 19 A CA 3.184 55.239 52.037 0.029 0.000 0.624 19 A CB -0.838 18.174 19.000 0.020 0.000 0.822 19 A HN -0.474 7.684 8.150 0.051 0.023 0.444 20 E N -1.734 118.521 120.200 0.091 0.000 2.106 20 E HA -0.275 4.138 4.350 0.106 0.000 0.192 20 E C 2.446 179.122 176.600 0.126 0.000 0.984 20 E CA 2.500 58.987 56.400 0.145 0.000 0.806 20 E CB -0.557 29.330 29.700 0.313 0.000 0.750 20 E HN -0.653 7.768 8.360 0.101 0.000 0.458 21 V N -0.240 119.736 119.914 0.104 0.000 2.469 21 V HA -0.527 3.641 4.120 0.080 0.000 0.251 21 V C 1.558 177.677 176.094 0.042 0.000 1.064 21 V CA 4.206 66.551 62.300 0.076 0.000 1.066 21 V CB -0.934 30.933 31.823 0.075 0.000 0.667 21 V HN -0.142 8.014 8.190 0.109 0.099 0.461 22 E N 0.181 120.387 120.200 0.011 0.000 2.048 22 E HA -0.459 3.842 4.350 -0.083 0.000 0.202 22 E C 1.951 178.548 176.600 -0.005 0.000 1.021 22 E CA 3.689 60.070 56.400 -0.031 0.000 0.825 22 E CB -0.358 29.323 29.700 -0.031 0.000 0.756 22 E HN -0.465 7.786 8.360 0.021 0.122 0.454 23 A N -1.455 121.379 122.820 0.023 0.000 1.908 23 A HA -0.222 4.111 4.320 0.022 0.000 0.218 23 A C 2.351 179.962 177.584 0.045 0.000 1.181 23 A CA 2.724 54.782 52.037 0.033 0.000 0.627 23 A CB -0.887 18.141 19.000 0.046 0.000 0.818 23 A HN -0.470 7.698 8.150 0.031 0.000 0.445 24 L N -2.152 119.106 121.223 0.057 0.000 2.187 24 L HA -0.314 4.054 4.340 0.048 0.000 0.213 24 L C 1.814 178.740 176.870 0.093 0.000 1.100 24 L CA 2.607 57.485 54.840 0.062 0.000 0.765 24 L CB -0.130 41.964 42.059 0.058 0.000 0.904 24 L HN -0.595 7.591 8.230 0.063 0.082 0.437 25 V N -0.056 119.915 119.914 0.095 0.000 2.379 25 V HA -0.601 3.712 4.120 0.321 0.000 0.245 25 V C 1.939 178.115 176.094 0.137 0.000 1.044 25 V CA 4.442 66.828 62.300 0.143 0.000 1.036 25 V CB -0.339 31.433 31.823 -0.086 0.000 0.664 25 V HN 0.161 8.229 8.190 0.053 0.154 0.453 26 Q N -0.711 119.131 119.800 0.069 0.000 2.291 26 Q HA -0.303 4.348 4.340 0.078 -0.264 0.205 26 Q C 0.932 176.976 176.000 0.073 0.000 0.970 26 Q CA 2.443 58.286 55.803 0.066 0.000 0.876 26 Q CB 0.274 29.033 28.738 0.034 0.000 0.935 26 Q HN -0.513 7.697 8.270 0.041 0.084 0.455 27 A N -3.647 119.212 122.820 0.065 0.000 1.943 27 A HA 0.036 4.382 4.320 0.043 0.000 0.213 27 A C 1.777 179.380 177.584 0.033 0.000 1.181 27 A CA 2.145 54.208 52.037 0.045 0.000 0.653 27 A CB 0.732 19.749 19.000 0.029 0.000 0.833 27 A HN -0.528 7.506 8.150 0.067 0.156 0.451 28 V N -5.252 114.683 119.914 0.034 0.000 3.235 28 V HA -0.277 3.771 4.120 -0.121 0.000 0.259 28 V C 1.043 177.117 176.094 -0.034 0.000 1.133 28 V CA 2.404 64.658 62.300 -0.075 0.000 1.128 28 V CB 0.028 31.758 31.823 -0.155 0.000 0.757 28 V HN -0.252 7.901 8.190 0.074 0.082 0.469 29 E N -1.156 119.174 120.200 0.217 0.000 2.396 29 E HA -0.295 4.553 4.350 0.830 0.000 0.200 29 E C 1.983 178.834 176.600 0.419 0.000 1.023 29 E CA 2.421 59.096 56.400 0.459 0.000 0.857 29 E CB -1.046 28.857 29.700 0.338 0.000 0.775 29 E HN 0.219 8.659 8.360 0.196 0.037 0.525 30 K N -2.609 117.926 120.400 0.226 0.000 2.286 30 K HA 0.189 4.706 4.320 0.328 0.000 0.203 30 K C 0.736 177.454 176.600 0.196 0.000 1.078 30 K CA 1.392 57.820 56.287 0.235 0.000 0.957 30 K CB 0.938 33.519 32.500 0.134 0.000 1.018 30 K HN -0.708 7.534 8.250 0.128 0.085 0.484 31 L N -3.307 117.926 121.223 0.017 0.000 3.062 31 L HA 0.369 4.702 4.340 -0.012 0.000 0.255 31 L C 0.212 176.919 176.870 -0.272 0.000 1.274 31 L CA -0.850 53.949 54.840 -0.068 0.000 1.047 31 L CB -0.897 41.132 42.059 -0.049 0.000 1.402 31 L HN -0.786 7.438 8.230 -0.009 0.000 0.550 32 G N -0.885 107.542 108.800 -0.622 0.000 2.667 32 G HA2 0.045 3.439 3.960 -0.943 0.000 0.250 32 G HA3 0.045 2.281 3.960 -2.908 -0.021 0.250 32 G C -1.018 173.416 174.900 -0.777 0.000 1.212 32 G CA -0.346 43.948 45.100 -1.343 0.000 0.874 32 G HN -0.553 7.380 8.290 -0.465 0.078 0.561 33 T N -4.318 109.901 114.554 -0.558 0.000 3.236 33 T HA 0.043 4.427 4.350 0.056 0.000 0.265 33 T C -0.524 174.276 174.700 0.166 0.000 0.912 33 T CA 0.120 62.209 62.100 -0.019 0.000 0.946 33 T CB 1.333 70.244 68.868 0.071 0.000 1.241 33 T HN 0.244 7.996 8.240 -0.813 0.000 0.513 34 G N 0.873 109.662 108.800 -0.019 0.000 4.806 34 G HA2 -0.048 3.920 3.960 0.012 0.000 0.222 34 G HA3 -0.048 3.613 3.960 -0.499 0.000 0.222 34 G C -1.718 172.767 174.900 -0.690 0.000 0.789 34 G CA 0.417 45.342 45.100 -0.292 0.000 1.154 34 G HN -0.030 8.114 8.290 -0.242 0.000 0.693 35 R N -4.695 115.545 120.500 -0.433 0.000 3.591 35 R HA -0.502 3.860 4.340 -0.326 -0.217 0.268 35 R C 0.597 176.754 176.300 -0.239 0.000 1.102 35 R CA 0.912 56.784 56.100 -0.379 0.000 0.732 35 R CB -3.045 26.935 30.300 -0.532 0.000 1.117 35 R HN -0.228 7.724 8.270 -0.531 0.000 0.472 36 W N -2.442 118.840 121.300 -0.029 0.000 2.355 36 W HA -0.387 4.338 4.660 0.109 0.000 0.309 36 W C 2.088 178.625 176.519 0.030 0.000 1.206 36 W CA 3.572 60.940 57.345 0.038 0.000 1.284 36 W CB -0.679 28.786 29.460 0.009 0.000 1.145 36 W HN 0.063 8.128 8.180 -0.126 0.039 0.502 37 R N -1.271 119.342 120.500 0.189 0.000 2.115 37 R HA -0.336 4.053 4.340 0.080 0.000 0.226 37 R C 1.417 177.723 176.300 0.009 0.000 1.100 37 R CA 3.183 59.324 56.100 0.069 0.000 0.980 37 R CB -0.993 29.316 30.300 0.015 0.000 0.875 37 R HN 0.221 8.601 8.270 0.183 0.000 0.445 38 D N -0.445 119.964 120.400 0.014 0.000 2.084 38 D HA -0.235 4.413 4.640 0.013 0.000 0.196 38 D C 1.588 177.900 176.300 0.020 0.000 0.985 38 D CA 3.695 57.716 54.000 0.035 0.000 0.826 38 D CB -0.495 40.381 40.800 0.127 0.000 0.978 38 D HN -0.756 7.507 8.370 0.006 0.111 0.456 39 V N -1.051 118.874 119.914 0.019 0.000 2.490 39 V HA -0.386 3.738 4.120 0.006 0.000 0.250 39 V C 1.242 177.273 176.094 -0.105 0.000 1.061 39 V CA 2.878 65.169 62.300 -0.016 0.000 1.064 39 V CB -0.129 31.697 31.823 0.004 0.000 0.670 39 V HN -0.136 8.064 8.190 0.016 0.000 0.461 40 K N -2.670 117.685 120.400 -0.075 0.000 2.025 40 K HA -0.244 3.942 4.320 -0.224 0.000 0.207 40 K C 1.047 177.525 176.600 -0.204 0.000 1.049 40 K CA 3.205 59.415 56.287 -0.129 0.000 0.933 40 K CB 0.295 32.788 32.500 -0.011 0.000 0.714 40 K HN -0.609 7.627 8.250 0.012 0.021 0.438 41 L N -3.274 117.822 121.223 -0.213 0.000 3.017 41 L HA 0.155 4.162 4.340 -0.554 0.000 0.255 41 L C 1.246 177.950 176.870 -0.276 0.000 1.247 41 L CA -1.402 53.221 54.840 -0.361 0.000 1.038 41 L CB -1.332 40.513 42.059 -0.356 0.000 1.380 41 L HN -0.459 7.687 8.230 -0.140 0.000 0.548 42 C N 0.109 119.314 119.300 -0.158 0.000 2.398 42 C HA -0.420 4.024 4.460 -0.012 0.009 0.276 42 C C -0.765 174.201 174.990 -0.039 0.000 1.222 42 C CA 2.376 61.363 59.018 -0.051 0.000 1.746 42 C CB -0.402 27.340 27.740 0.003 0.000 2.039 42 C HN -0.483 7.484 8.230 -0.149 0.174 0.470 43 A N -5.768 116.999 122.820 -0.089 0.000 2.360 43 A HA -0.028 4.334 4.320 0.070 0.000 0.220 43 A C -1.242 176.462 177.584 0.200 0.000 2.743 43 A CA -0.157 51.912 52.037 0.052 0.000 1.679 43 A CB -0.595 18.477 19.000 0.120 0.000 0.422 43 A HN -0.290 7.767 8.150 -0.153 0.001 0.653 44 F N -6.295 113.673 119.950 0.029 0.000 2.914 44 F HA -0.512 4.017 4.527 0.004 0.000 0.304 44 F C 0.375 176.180 175.800 0.009 0.000 0.712 44 F CA 1.385 59.395 58.000 0.016 0.000 1.211 44 F CB -2.647 36.370 39.000 0.028 0.000 1.515 44 F HN -0.145 7.909 8.300 -0.410 0.000 0.350 45 E N -0.760 119.509 120.200 0.115 0.000 2.057 45 E HA -0.153 4.256 4.350 0.099 0.000 0.190 45 E C 0.833 177.453 176.600 0.032 0.000 0.969 45 E CA 1.589 58.036 56.400 0.079 0.000 0.812 45 E CB 0.004 29.744 29.700 0.066 0.000 0.777 45 E HN 0.187 8.511 8.360 0.062 0.073 0.455 46 D N -1.748 118.644 120.400 -0.014 0.000 2.559 46 D HA 0.256 4.879 4.640 -0.029 0.000 0.234 46 D C 0.117 176.306 176.300 -0.186 0.000 1.226 46 D CA -0.065 53.899 54.000 -0.061 0.000 0.830 46 D CB 0.057 40.834 40.800 -0.040 0.000 1.028 46 D HN 0.127 8.485 8.370 -0.020 0.000 0.492 47 A N -0.728 122.010 122.820 -0.138 0.000 2.216 47 A HA -0.153 4.171 4.320 -0.279 -0.172 0.214 47 A C -0.192 177.269 177.584 -0.205 0.000 1.160 47 A CA 1.947 53.872 52.037 -0.187 0.000 0.725 47 A CB -0.635 18.332 19.000 -0.055 0.000 0.784 47 A HN -0.111 7.926 8.150 -0.052 0.082 0.472 48 D N -6.513 113.803 120.400 -0.139 0.000 2.407 48 D HA -0.107 4.570 4.640 0.061 0.000 0.208 48 D C -0.247 176.109 176.300 0.093 0.000 1.083 48 D CA -0.412 53.589 54.000 0.002 0.000 0.844 48 D CB 0.765 41.595 40.800 0.050 0.000 0.967 48 D HN -0.192 8.022 8.370 -0.111 0.090 0.506 49 H N -1.638 117.474 119.070 0.070 0.000 3.750 49 H HA -0.305 4.291 4.556 0.067 0.000 0.291 49 H C -0.329 175.040 175.328 0.068 0.000 0.758 49 H CA 0.841 56.934 56.048 0.075 0.000 0.856 49 H CB -1.684 28.140 29.762 0.104 0.000 1.390 49 H HN -0.088 7.819 8.280 -0.308 0.188 0.319 50 R N 3.226 123.815 120.500 0.147 0.000 2.039 50 R HA 0.099 4.501 4.340 0.104 0.000 0.218 50 R C 0.325 176.699 176.300 0.123 0.000 1.220 50 R CA 0.405 56.571 56.100 0.109 0.000 0.993 50 R CB 1.220 31.562 30.300 0.070 0.000 0.881 50 R HN 0.435 8.779 8.270 0.124 0.000 0.450 51 T N -2.118 112.509 114.554 0.121 0.000 2.889 51 T HA 0.349 4.821 4.350 0.203 0.000 0.315 51 T C 0.135 174.933 174.700 0.163 0.000 1.291 51 T CA -1.255 60.944 62.100 0.165 0.000 1.028 51 T CB 2.559 71.507 68.868 0.132 0.000 1.235 51 T HN -0.901 7.398 8.240 0.097 0.000 0.491 52 Y N 3.266 123.552 120.300 -0.024 0.000 2.128 52 Y HA -0.380 4.105 4.550 -0.107 0.000 0.284 52 Y C 1.053 176.894 175.900 -0.098 0.000 1.154 52 Y CA 2.581 60.631 58.100 -0.082 0.000 1.149 52 Y CB -1.454 36.953 38.460 -0.087 0.000 0.976 52 Y HN 0.333 9.007 8.280 0.657 0.000 0.505 53 V N -0.425 119.022 119.914 -0.777 0.000 2.488 53 V HA -0.340 3.447 4.120 -0.555 0.000 0.246 53 V C 1.552 177.490 176.094 -0.260 0.000 1.046 53 V CA 3.521 65.450 62.300 -0.619 0.000 1.053 53 V CB -0.643 30.746 31.823 -0.723 0.000 0.679 53 V HN -0.206 7.381 8.190 -1.005 0.000 0.458 54 D N 0.210 120.516 120.400 -0.156 0.000 2.092 54 D HA -0.277 4.325 4.640 -0.063 0.000 0.193 54 D C 2.275 178.557 176.300 -0.029 0.000 0.994 54 D CA 3.927 57.891 54.000 -0.060 0.000 0.828 54 D CB -0.571 40.224 40.800 -0.009 0.000 0.963 54 D HN -0.187 8.091 8.370 -0.153 0.000 0.450 55 L N -1.153 120.059 121.223 -0.018 0.000 2.131 55 L HA -0.212 4.153 4.340 0.042 0.000 0.210 55 L C 1.259 178.146 176.870 0.028 0.000 1.092 55 L CA 3.043 57.891 54.840 0.013 0.000 0.759 55 L CB -0.111 41.949 42.059 0.001 0.000 0.903 55 L HN -0.009 8.209 8.230 -0.019 0.000 0.435 56 K N -1.185 119.181 120.400 -0.057 0.000 2.209 56 K HA -0.378 3.933 4.320 -0.015 0.000 0.204 56 K C 2.139 178.771 176.600 0.053 0.000 1.048 56 K CA 2.707 58.969 56.287 -0.042 0.000 0.940 56 K CB -0.743 31.648 32.500 -0.182 0.000 0.729 56 K HN -0.553 7.521 8.250 -0.115 0.107 0.451 57 D N -0.708 119.693 120.400 0.002 0.000 2.123 57 D HA -0.174 4.459 4.640 -0.010 0.000 0.200 57 D C 2.230 178.559 176.300 0.049 0.000 0.976 57 D CA 3.678 57.680 54.000 0.003 0.000 0.831 57 D CB 0.196 40.978 40.800 -0.030 0.000 0.974 57 D HN -0.006 8.195 8.370 -0.036 0.148 0.469 58 K N -0.812 119.632 120.400 0.074 0.000 2.211 58 K HA -0.232 4.124 4.320 0.060 0.000 0.203 58 K C 2.331 179.016 176.600 0.142 0.000 1.050 58 K CA 2.792 59.133 56.287 0.090 0.000 0.945 58 K CB -0.074 32.477 32.500 0.084 0.000 0.732 58 K HN -0.494 7.792 8.250 0.061 0.000 0.451 59 W N 0.660 121.959 121.300 -0.002 0.000 2.488 59 W HA -0.244 4.437 4.660 0.034 0.000 0.304 59 W C 0.321 176.857 176.519 0.029 0.000 1.175 59 W CA 2.798 60.156 57.345 0.021 0.000 1.365 59 W CB 0.337 29.811 29.460 0.024 0.000 1.131 59 W HN 0.146 8.392 8.180 0.303 0.116 0.520 60 K N -0.533 119.981 120.400 0.190 0.000 2.160 60 K HA -0.433 3.888 4.320 0.001 0.000 0.206 60 K C 2.507 179.092 176.600 -0.024 0.000 1.047 60 K CA 3.647 59.965 56.287 0.051 0.000 0.930 60 K CB -0.434 32.117 32.500 0.086 0.000 0.720 60 K HN -0.056 8.299 8.250 0.360 0.111 0.450 61 T N -0.008 114.555 114.554 0.014 0.000 2.978 61 T HA -0.104 4.398 4.350 0.253 0.000 0.262 61 T C 1.453 176.206 174.700 0.089 0.000 1.063 61 T CA 2.914 65.094 62.100 0.133 0.000 1.140 61 T CB -0.243 68.685 68.868 0.099 0.000 0.886 61 T HN -0.498 7.738 8.240 0.031 0.023 0.470 62 L N 1.500 122.691 121.223 -0.054 0.000 2.131 62 L HA -0.195 4.106 4.340 -0.066 0.000 0.210 62 L C 0.273 177.022 176.870 -0.201 0.000 1.092 62 L CA 2.894 57.658 54.840 -0.126 0.000 0.759 62 L CB -0.208 41.751 42.059 -0.167 0.000 0.903 62 L HN -0.565 7.525 8.230 -0.059 0.106 0.435 63 V N -7.708 112.041 119.914 -0.274 0.000 2.575 63 V HA -0.109 3.864 4.120 -0.246 0.000 0.242 63 V C 2.493 178.518 176.094 -0.117 0.000 1.045 63 V CA 2.188 64.339 62.300 -0.249 0.000 1.065 63 V CB 0.352 31.967 31.823 -0.346 0.000 0.717 63 V HN -0.650 7.336 8.190 -0.307 0.020 0.467 64 H N 1.261 120.247 119.070 -0.140 0.000 2.456 64 H HA -0.268 4.241 4.556 -0.078 0.000 0.296 64 H C 1.251 176.537 175.328 -0.071 0.000 1.079 64 H CA 3.228 59.224 56.048 -0.087 0.000 1.322 64 H CB -0.301 29.421 29.762 -0.067 0.000 1.388 64 H HN -0.201 8.114 8.280 0.058 0.000 0.538 65 T N -1.919 112.357 114.554 -0.464 0.000 3.067 65 T HA -0.187 3.740 4.350 -0.705 0.000 0.261 65 T C 0.639 175.190 174.700 -0.249 0.000 1.110 65 T CA 0.970 62.798 62.100 -0.453 0.000 1.113 65 T CB 0.166 68.904 68.868 -0.217 0.000 0.917 65 T HN -0.292 7.818 8.240 -0.170 0.028 0.499 66 A N 1.323 124.032 122.820 -0.186 0.000 1.848 66 A HA -0.161 4.093 4.320 -0.111 0.000 0.211 66 A C 0.860 178.375 177.584 -0.115 0.000 1.225 66 A CA 2.238 54.198 52.037 -0.129 0.000 0.637 66 A CB 0.208 19.140 19.000 -0.113 0.000 0.867 66 A HN -0.482 7.375 8.150 -0.186 0.181 0.463 67 K N -6.044 114.295 120.400 -0.101 0.000 2.684 67 K HA 0.275 4.544 4.320 -0.085 0.000 0.189 67 K C 0.737 177.297 176.600 -0.067 0.000 1.154 67 K CA -0.718 55.522 56.287 -0.078 0.000 1.109 67 K CB 0.604 33.070 32.500 -0.055 0.000 0.826 67 K HN 0.092 8.282 8.250 -0.099 0.000 0.501 68 I N 0.377 120.901 120.570 -0.077 0.000 2.454 68 I HA -0.271 3.879 4.170 -0.032 0.000 0.254 68 I C 0.213 176.311 176.117 -0.032 0.000 1.156 68 I CA 0.374 61.649 61.300 -0.042 0.000 1.433 68 I CB -0.995 36.994 38.000 -0.018 0.000 1.082 68 I HN -0.143 8.003 8.210 -0.107 0.000 0.432 69 S N -3.000 112.668 115.700 -0.053 0.000 3.477 69 S HA -0.216 4.224 4.470 -0.051 0.000 0.426 69 S C -1.455 173.142 174.600 -0.004 0.000 0.874 69 S CA 0.423 58.602 58.200 -0.036 0.000 1.341 69 S CB -0.876 62.307 63.200 -0.028 0.000 0.917 69 S HN 0.235 8.457 8.310 -0.089 0.035 0.607 70 P HA -0.010 4.437 4.420 0.046 0.000 0.245 70 P C -0.394 176.928 177.300 0.036 0.000 1.212 70 P CA 0.950 64.085 63.100 0.058 0.000 0.774 70 P CB 0.389 32.182 31.700 0.155 0.000 0.999 71 Q N -4.122 115.689 119.800 0.018 0.000 2.302 71 Q HA 0.024 4.524 4.340 0.016 -0.150 0.202 71 Q C 0.223 176.226 176.000 0.005 0.000 0.936 71 Q CA 0.684 56.494 55.803 0.011 0.000 0.886 71 Q CB 0.221 28.962 28.738 0.004 0.000 0.986 71 Q HN -0.091 8.091 8.270 0.008 0.093 0.487 72 Q N -3.017 116.784 119.800 0.001 0.000 2.439 72 Q HA -0.401 3.937 4.340 -0.003 0.000 0.247 72 Q C -0.798 175.200 176.000 -0.003 0.000 0.899 72 Q CA 0.939 56.741 55.803 -0.001 0.000 1.201 72 Q CB -1.248 27.490 28.738 0.000 0.000 1.608 72 Q HN -0.636 7.634 8.270 0.001 0.000 0.563 73 R N -5.468 115.029 120.500 -0.004 0.000 4.000 73 R HA -0.317 4.019 4.340 -0.006 0.000 0.362 73 R C -0.675 175.623 176.300 -0.003 0.000 1.183 73 R CA 1.675 57.772 56.100 -0.005 0.000 1.011 73 R CB -1.130 29.166 30.300 -0.006 0.000 1.501 73 R HN 0.326 8.524 8.270 -0.004 0.069 0.553 74 R N -3.784 116.715 120.500 -0.002 0.000 2.119 74 R HA 0.247 4.586 4.340 -0.002 0.000 0.202 74 R C 0.756 177.056 176.300 -0.001 0.000 1.114 74 R CA 0.829 56.928 56.100 -0.001 0.000 1.089 74 R CB 1.978 32.277 30.300 -0.001 0.000 1.000 74 R HN -0.128 8.061 8.270 -0.001 0.080 0.487 75 G N -2.013 106.787 108.800 0.001 0.000 2.485 75 G HA2 0.045 4.006 3.960 0.002 0.000 0.182 75 G HA3 0.045 4.005 3.960 0.001 0.000 0.182 75 G C -2.935 171.968 174.900 0.005 0.000 1.172 75 G CA 0.643 45.745 45.100 0.002 0.000 0.996 75 G HN -0.539 7.752 8.290 0.002 0.000 0.496 76 E N 0.803 121.005 120.200 0.004 0.000 3.374 76 E HA 0.441 4.796 4.350 0.010 0.000 0.223 76 E C -1.415 175.186 176.600 0.002 0.000 1.210 76 E CA -2.495 53.908 56.400 0.006 0.000 0.987 76 E CB 0.679 30.384 29.700 0.008 0.000 1.322 76 E HN 0.064 8.425 8.360 0.002 0.000 0.404 77 P HA 0.010 4.428 4.420 -0.003 0.000 0.200 77 P C -1.367 175.930 177.300 -0.005 0.000 1.186 77 P CA 0.978 64.076 63.100 -0.002 0.000 0.896 77 P CB 0.541 32.239 31.700 -0.002 0.000 0.729 78 V N -5.858 114.053 119.914 -0.006 0.000 2.501 78 V HA 0.500 4.612 4.120 -0.015 0.000 0.277 78 V C -2.647 173.439 176.094 -0.013 0.000 1.004 78 V CA -3.587 58.706 62.300 -0.012 0.000 0.862 78 V CB 0.508 32.323 31.823 -0.012 0.000 1.035 78 V HN -0.551 7.636 8.190 -0.004 0.000 0.448 79 P HA 0.196 4.613 4.420 -0.005 0.000 0.256 79 P C -0.658 176.621 177.300 -0.034 0.000 1.688 79 P CA -0.247 62.840 63.100 -0.021 0.000 1.162 79 P CB -0.689 30.989 31.700 -0.036 0.000 1.870 80 Q N 1.865 121.651 119.800 -0.023 0.000 2.373 80 Q HA -0.089 4.231 4.340 -0.033 0.000 0.210 80 Q C 1.615 177.603 176.000 -0.020 0.000 0.913 80 Q CA 1.965 57.754 55.803 -0.025 0.000 0.911 80 Q CB 0.762 29.489 28.738 -0.019 0.000 1.040 80 Q HN -0.080 8.153 8.270 -0.015 0.028 0.521 81 E N 1.235 121.429 120.200 -0.011 0.000 2.070 81 E HA -0.312 4.033 4.350 -0.008 0.000 0.197 81 E C 2.073 178.670 176.600 -0.005 0.000 1.004 81 E CA 3.164 59.561 56.400 -0.005 0.000 0.805 81 E CB -0.957 28.745 29.700 0.002 0.000 0.744 81 E HN 0.499 8.854 8.360 -0.008 0.000 0.451 82 L N -5.190 116.031 121.223 -0.004 0.000 2.187 82 L HA -0.220 4.129 4.340 0.015 0.000 0.213 82 L C 1.773 178.635 176.870 -0.013 0.000 1.100 82 L CA 2.966 57.804 54.840 -0.003 0.000 0.765 82 L CB -1.633 40.411 42.059 -0.024 0.000 0.904 82 L HN -0.024 8.203 8.230 -0.005 0.000 0.437 83 L N -1.485 119.722 121.223 -0.027 0.000 2.131 83 L HA -0.361 3.964 4.340 -0.025 0.000 0.206 83 L C 2.074 178.933 176.870 -0.018 0.000 1.087 83 L CA 2.803 57.626 54.840 -0.027 0.000 0.767 83 L CB -0.507 41.529 42.059 -0.038 0.000 0.917 83 L HN -0.306 7.761 8.230 -0.031 0.144 0.441 84 N N -0.847 117.843 118.700 -0.016 0.000 2.188 84 N HA -0.266 4.464 4.740 -0.017 0.000 0.184 84 N C 2.203 177.705 175.510 -0.014 0.000 1.018 84 N CA 3.497 56.538 53.050 -0.015 0.000 0.858 84 N CB 0.297 38.776 38.487 -0.013 0.000 0.989 84 N HN -0.035 8.253 8.380 -0.017 0.081 0.426 85 R N -1.145 119.351 120.500 -0.007 0.000 2.119 85 R HA -0.133 4.196 4.340 -0.019 0.000 0.222 85 R C 2.067 178.373 176.300 0.011 0.000 1.088 85 R CA 2.952 59.049 56.100 -0.005 0.000 0.984 85 R CB -0.307 29.994 30.300 0.002 0.000 0.884 85 R HN 0.200 8.467 8.270 -0.005 0.000 0.447 86 V N 1.592 121.528 119.914 0.037 0.000 2.307 86 V HA -0.291 3.947 4.120 0.196 0.000 0.245 86 V C 1.183 177.279 176.094 0.003 0.000 1.045 86 V CA 3.208 65.568 62.300 0.100 0.000 1.024 86 V CB -0.238 31.669 31.823 0.140 0.000 0.651 86 V HN -0.524 7.681 8.190 0.024 0.000 0.449 87 L N -1.654 119.553 121.223 -0.027 0.000 2.156 87 L HA -0.275 4.021 4.340 -0.074 0.000 0.208 87 L C 1.906 178.743 176.870 -0.056 0.000 1.095 87 L CA 3.190 57.999 54.840 -0.051 0.000 0.770 87 L CB -0.817 41.220 42.059 -0.038 0.000 0.914 87 L HN -0.181 8.040 8.230 -0.015 0.000 0.439 88 N N -0.470 118.198 118.700 -0.053 0.000 2.142 88 N HA -0.251 4.472 4.740 -0.028 0.000 0.186 88 N C 1.958 177.400 175.510 -0.113 0.000 1.023 88 N CA 3.053 56.071 53.050 -0.054 0.000 0.852 88 N CB -0.135 38.327 38.487 -0.043 0.000 0.998 88 N HN -0.486 7.855 8.380 -0.040 0.016 0.424 89 A N 0.445 123.154 122.820 -0.184 0.000 1.851 89 A HA -0.422 3.731 4.320 -0.279 0.000 0.216 89 A C 1.388 178.376 177.584 -0.993 0.000 1.195 89 A CA 3.412 55.215 52.037 -0.390 0.000 0.622 89 A CB -0.676 18.199 19.000 -0.209 0.000 0.831 89 A HN 0.004 7.979 8.150 -0.116 0.106 0.444 90 H N -0.674 117.769 119.070 -1.045 0.000 2.267 90 H HA -0.366 2.954 4.556 -2.059 0.000 0.297 90 H C 2.257 177.296 175.328 -0.482 0.000 1.080 90 H CA 3.819 59.209 56.048 -1.097 0.000 1.278 90 H CB 0.113 29.511 29.762 -0.607 0.000 1.365 90 H HN -0.326 7.661 8.280 -0.488 0.000 0.489 91 G N -2.707 106.018 108.800 -0.126 0.000 2.475 91 G HA2 -0.443 3.532 3.960 0.025 0.000 0.220 91 G HA3 -0.443 3.520 3.960 0.005 0.000 0.220 91 G C 0.744 175.612 174.900 -0.054 0.000 1.125 91 G CA 2.070 47.150 45.100 -0.034 0.000 0.755 91 G HN -0.113 8.134 8.290 -0.072 0.000 0.565 92 Y N 3.205 123.377 120.300 -0.214 0.000 2.163 92 Y HA -0.389 4.134 4.550 -0.046 0.000 0.288 92 Y C 1.289 177.196 175.900 0.013 0.000 1.136 92 Y CA 3.399 61.435 58.100 -0.107 0.000 1.147 92 Y CB 0.013 38.403 38.460 -0.116 0.000 0.987 92 Y HN -0.230 7.787 8.280 -0.087 0.211 0.509 93 W N -3.010 118.182 121.300 -0.180 0.000 2.311 93 W HA -0.400 3.996 4.660 -0.439 0.000 0.326 93 W C 2.957 179.301 176.519 -0.291 0.000 1.239 93 W CA 2.021 59.187 57.345 -0.298 0.000 1.258 93 W CB -1.240 28.108 29.460 -0.186 0.000 1.165 93 W HN -0.291 7.702 8.180 -0.311 0.000 0.466 94 T N -3.455 111.101 114.554 0.003 0.000 2.684 94 T HA -0.450 3.907 4.350 0.012 0.000 0.267 94 T C 2.732 177.403 174.700 -0.048 0.000 1.036 94 T CA 3.287 65.374 62.100 -0.021 0.000 1.148 94 T CB -0.352 68.504 68.868 -0.021 0.000 0.863 94 T HN -0.509 7.701 8.240 -0.049 0.000 0.436 95 Q N -0.486 119.272 119.800 -0.070 0.000 2.436 95 Q HA -0.236 4.083 4.340 -0.036 0.000 0.209 95 Q C 1.422 177.353 176.000 -0.116 0.000 0.965 95 Q CA 1.901 57.666 55.803 -0.063 0.000 0.910 95 Q CB -0.242 28.479 28.738 -0.029 0.000 0.980 95 Q HN -0.022 8.099 8.270 -0.073 0.105 0.491 96 Q N -1.588 118.076 119.800 -0.226 0.000 2.212 96 Q HA -0.060 4.137 4.340 -0.238 0.000 0.199 96 Q C 0.213 176.127 176.000 -0.144 0.000 0.950 96 Q CA 1.145 56.774 55.803 -0.289 0.000 0.863 96 Q CB 0.914 29.282 28.738 -0.616 0.000 0.944 96 Q HN -0.192 7.732 8.270 -0.236 0.204 0.465 97 Q N -3.690 116.048 119.800 -0.102 0.000 2.494 97 Q HA -0.426 3.887 4.340 -0.044 0.000 0.272 97 Q C -0.630 175.336 176.000 -0.056 0.000 1.145 97 Q CA 0.914 56.681 55.803 -0.059 0.000 0.943 97 Q CB -2.393 26.319 28.738 -0.043 0.000 1.338 97 Q HN -0.322 7.785 8.270 -0.104 0.100 0.492 98 M N -8.188 111.370 119.600 -0.070 0.000 2.871 98 M HA -0.666 3.779 4.480 -0.057 0.000 0.174 98 M C 0.736 177.014 176.300 -0.038 0.000 0.655 98 M CA 2.581 57.849 55.300 -0.053 0.000 0.654 98 M CB -1.555 31.020 32.600 -0.041 0.000 2.369 98 M HN 0.101 8.317 8.290 -0.091 0.019 0.306 99 Q N -3.308 116.466 119.800 -0.044 0.000 2.604 99 Q HA -0.452 3.937 4.340 -0.024 -0.063 0.160 99 Q C -0.710 175.282 176.000 -0.012 0.000 1.724 99 Q CA 2.735 58.526 55.803 -0.020 0.000 1.083 99 Q CB -1.038 27.702 28.738 0.003 0.000 1.016 99 Q HN 0.335 8.342 8.270 -0.064 0.225 0.939 100 Q N -2.793 116.998 119.800 -0.014 0.000 2.023 100 Q HA 0.063 4.397 4.340 -0.010 0.000 0.211 100 Q C -0.387 175.603 176.000 -0.017 0.000 0.787 100 Q CA -0.753 55.043 55.803 -0.012 0.000 1.035 100 Q CB 2.444 31.178 28.738 -0.006 0.000 1.221 100 Q HN -0.322 7.792 8.270 -0.019 0.145 0.443 101 L N -3.931 117.278 121.223 -0.023 0.000 4.429 101 L HA -0.429 3.962 4.340 -0.031 -0.069 0.422 101 L C -1.143 175.711 176.870 -0.027 0.000 1.149 101 L CA 1.765 56.589 54.840 -0.026 0.000 0.972 101 L CB -2.126 39.918 42.059 -0.024 0.000 2.059 101 L HN -0.173 8.041 8.230 -0.026 0.000 0.870 102 Q N -2.080 117.705 119.800 -0.024 0.000 2.456 102 Q HA 0.178 4.502 4.340 -0.027 0.000 0.283 102 Q C -0.447 175.539 176.000 -0.023 0.000 1.084 102 Q CA -1.327 54.463 55.803 -0.023 0.000 0.801 102 Q CB 2.603 31.331 28.738 -0.017 0.000 1.434 102 Q HN -0.610 7.590 8.270 -0.022 0.058 0.419 103 Q N 0.866 120.651 119.800 -0.025 0.000 2.482 103 Q HA -0.126 4.196 4.340 -0.030 0.000 0.209 103 Q C -0.738 175.253 176.000 -0.015 0.000 0.961 103 Q CA 1.199 56.987 55.803 -0.025 0.000 0.945 103 Q CB -0.244 28.476 28.738 -0.030 0.000 1.012 103 Q HN 0.262 8.517 8.270 -0.025 0.000 0.515 104 N N 1.074 119.768 118.700 -0.010 0.000 2.807 104 N HA -0.042 4.697 4.740 -0.002 0.000 0.259 104 N C -1.105 174.408 175.510 0.004 0.000 1.149 104 N CA -0.706 52.343 53.050 -0.003 0.000 1.042 104 N CB -0.336 38.149 38.487 -0.003 0.000 1.367 104 N HN -0.130 8.144 8.380 -0.012 0.098 0.516 105 V N 0.000 119.919 119.914 0.009 0.000 2.409 105 V HA 0.000 4.133 4.120 0.022 0.000 0.244 105 V CA 0.000 62.313 62.300 0.021 0.000 1.235 105 V CB 0.000 31.842 31.823 0.032 0.000 1.184 105 V HN 0.000 8.162 8.190 0.006 0.031 0.556