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 1hd0_1_A DATA FIRST_RESID 98 DATA SEQUENCE KMFIGGLSWD TTKKDLKDYF SKFGEVVDCT LKLDPITGRS RGFGFVLFKE DATA SEQUENCE SESVDKVMDQ KEHKLNGKVI DPKRA 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 98 K HA 0.000 4.354 4.320 0.056 0.000 0.000 98 K C 0.000 176.652 176.600 0.086 0.000 0.000 98 K CA 0.000 56.339 56.287 0.086 0.000 0.000 98 K CB 0.000 32.566 32.500 0.110 0.000 0.000 99 M N -0.222 119.390 119.600 0.020 0.000 2.364 99 M HA 0.442 4.998 4.480 0.027 -0.060 0.334 99 M C -1.891 174.323 176.300 -0.142 0.000 1.107 99 M CA -0.961 54.324 55.300 -0.026 0.000 0.988 99 M CB 2.583 35.165 32.600 -0.029 0.000 1.673 99 M HN 0.585 8.747 8.290 -0.043 0.102 0.441 100 F N 3.465 123.224 119.950 -0.318 0.000 2.385 100 F HA 0.153 4.066 4.527 -1.022 0.000 0.336 100 F C -2.146 173.374 175.800 -0.467 0.000 1.100 100 F CA -0.213 57.397 58.000 -0.650 0.000 1.116 100 F CB 2.546 41.170 39.000 -0.626 0.000 1.166 100 F HN -0.710 7.484 8.300 0.048 0.134 0.511 101 I N 5.492 125.603 120.570 -0.766 0.000 2.437 101 I HA 0.294 4.535 4.170 -0.069 -0.112 0.279 101 I C -1.838 174.226 176.117 -0.088 0.000 1.028 101 I CA -2.956 58.193 61.300 -0.251 0.000 1.142 101 I CB -0.029 37.835 38.000 -0.228 0.000 1.266 101 I HN 0.063 7.299 8.210 -1.623 0.000 0.461 102 G N 3.257 112.206 108.800 0.249 0.000 2.335 102 G HA2 0.447 4.680 3.960 0.455 0.000 0.316 102 G HA3 0.447 4.646 3.960 0.398 0.000 0.316 102 G C -0.664 174.337 174.900 0.169 0.000 1.129 102 G CA -1.488 43.823 45.100 0.352 0.000 0.899 102 G HN 0.265 8.611 8.290 0.251 0.094 0.448 103 G N 3.195 112.087 108.800 0.154 0.000 2.321 103 G HA2 -0.230 3.756 3.960 0.044 0.000 0.174 103 G HA3 -0.230 3.952 3.960 0.045 -0.195 0.174 103 G C -0.864 174.049 174.900 0.021 0.000 1.008 103 G CA -0.198 44.939 45.100 0.062 0.000 0.739 103 G HN -0.093 8.335 8.290 0.229 0.000 0.502 104 L N 0.785 122.038 121.223 0.050 0.000 2.482 104 L HA -0.035 4.288 4.340 -0.027 0.000 0.273 104 L C -0.088 176.763 176.870 -0.030 0.000 1.228 104 L CA -0.646 54.195 54.840 0.002 0.000 0.827 104 L CB -0.002 42.062 42.059 0.009 0.000 1.099 104 L HN -0.424 7.841 8.230 0.111 0.031 0.494 105 S N 0.096 115.766 115.700 -0.050 0.000 2.681 105 S HA 0.082 4.420 4.470 -0.221 0.000 0.270 105 S C 1.512 176.140 174.600 0.046 0.000 1.209 105 S CA -0.892 57.252 58.200 -0.094 0.000 0.988 105 S CB 1.494 64.652 63.200 -0.070 0.000 1.006 105 S HN 0.084 8.368 8.310 -0.043 0.000 0.558 106 W N 0.584 121.888 121.300 0.006 0.000 2.525 106 W HA -0.048 4.617 4.660 0.008 0.000 0.259 106 W C 0.177 176.692 176.519 -0.008 0.000 1.253 106 W CA 0.917 58.264 57.345 0.004 0.000 1.262 106 W CB -0.470 28.996 29.460 0.010 0.000 1.122 106 W HN 0.509 8.658 8.180 -0.053 0.000 0.607 107 D N -3.283 117.236 120.400 0.200 0.000 2.463 107 D HA 0.236 4.937 4.640 0.101 0.000 0.224 107 D C -0.660 175.674 176.300 0.057 0.000 1.174 107 D CA -0.500 53.565 54.000 0.108 0.000 0.829 107 D CB 0.661 41.515 40.800 0.090 0.000 0.993 107 D HN -0.323 8.101 8.370 0.166 0.045 0.497 108 T N 0.345 114.930 114.554 0.051 0.000 2.899 108 T HA 0.103 4.709 4.350 0.005 -0.253 0.295 108 T C -0.064 174.642 174.700 0.011 0.000 1.033 108 T CA 0.369 62.478 62.100 0.015 0.000 1.084 108 T CB 0.650 69.520 68.868 0.003 0.000 0.979 108 T HN -0.573 7.548 8.240 0.080 0.167 0.532 109 T N -1.154 113.405 114.554 0.008 0.000 2.909 109 T HA 0.289 4.637 4.350 -0.004 0.000 0.299 109 T C -0.007 174.700 174.700 0.012 0.000 1.073 109 T CA -2.382 59.721 62.100 0.005 0.000 0.999 109 T CB 3.657 72.531 68.868 0.010 0.000 1.098 109 T HN 0.291 8.995 8.240 0.009 -0.459 0.477 110 K N 4.078 124.479 120.400 0.002 0.000 2.442 110 K HA -0.384 3.944 4.320 0.014 0.000 0.200 110 K C 1.038 177.659 176.600 0.034 0.000 1.045 110 K CA 2.947 59.240 56.287 0.011 0.000 0.937 110 K CB -0.255 32.241 32.500 -0.007 0.000 0.757 110 K HN 0.572 8.817 8.250 -0.009 0.000 0.474 111 K N -1.283 119.136 120.400 0.032 0.000 2.020 111 K HA -0.194 4.152 4.320 0.043 0.000 0.206 111 K C 1.612 178.250 176.600 0.063 0.000 1.038 111 K CA 3.338 59.650 56.287 0.042 0.000 0.947 111 K CB -0.110 32.407 32.500 0.028 0.000 0.744 111 K HN -0.248 7.930 8.250 0.022 0.086 0.442 112 D N -0.284 120.147 120.400 0.052 0.000 2.133 112 D HA -0.278 4.400 4.640 0.063 0.000 0.195 112 D C 2.074 178.437 176.300 0.104 0.000 0.997 112 D CA 3.288 57.324 54.000 0.060 0.000 0.840 112 D CB -0.664 40.152 40.800 0.026 0.000 0.947 112 D HN -0.553 7.839 8.370 0.037 0.000 0.452 113 L N -0.031 121.256 121.223 0.108 0.000 2.005 113 L HA -0.252 4.189 4.340 0.168 0.000 0.207 113 L C 1.506 178.586 176.870 0.350 0.000 1.072 113 L CA 3.216 58.184 54.840 0.213 0.000 0.744 113 L CB 0.061 42.228 42.059 0.180 0.000 0.895 113 L HN -0.239 8.036 8.230 0.075 0.000 0.433 114 K N -1.054 119.478 120.400 0.219 0.000 2.074 114 K HA -0.470 3.958 4.320 0.180 0.000 0.209 114 K C 2.265 179.001 176.600 0.227 0.000 1.048 114 K CA 3.124 59.524 56.287 0.189 0.000 0.926 114 K CB -0.523 32.032 32.500 0.091 0.000 0.713 114 K HN -0.656 7.571 8.250 0.144 0.109 0.444 115 D N -1.020 119.488 120.400 0.180 0.000 2.085 115 D HA -0.187 4.530 4.640 0.129 0.000 0.199 115 D C 2.382 178.779 176.300 0.161 0.000 0.981 115 D CA 2.903 56.991 54.000 0.146 0.000 0.834 115 D CB -0.036 40.823 40.800 0.097 0.000 0.992 115 D HN -0.160 8.298 8.370 0.153 0.003 0.457 116 Y N 2.182 122.493 120.300 0.018 0.000 2.215 116 Y HA -0.450 4.046 4.550 -0.090 0.000 0.282 116 Y C 1.839 177.746 175.900 0.011 0.000 1.207 116 Y CA 3.342 61.390 58.100 -0.087 0.000 1.196 116 Y CB 0.014 38.342 38.460 -0.221 0.000 0.969 116 Y HN -0.038 8.390 8.280 0.246 0.000 0.528 117 F N -4.367 115.807 119.950 0.372 0.000 2.698 117 F HA 0.072 5.351 4.527 1.253 0.000 0.295 117 F C 1.653 177.778 175.800 0.541 0.000 1.124 117 F CA 1.038 59.427 58.000 0.647 0.000 1.426 117 F CB -0.078 39.098 39.000 0.293 0.000 1.120 117 F HN -0.127 8.315 8.300 0.429 0.115 0.583 118 S N 0.840 116.768 115.700 0.381 0.000 2.537 118 S HA -0.217 4.562 4.470 0.305 -0.126 0.240 118 S C 0.744 175.425 174.600 0.135 0.000 0.981 118 S CA 2.140 60.489 58.200 0.248 0.000 0.948 118 S CB -0.476 62.805 63.200 0.135 0.000 0.759 118 S HN 0.456 8.706 8.310 0.294 0.236 0.531 119 K N -0.752 119.634 120.400 -0.024 0.000 2.400 119 K HA -0.121 4.089 4.320 -0.184 0.000 0.194 119 K C 0.888 177.273 176.600 -0.359 0.000 1.033 119 K CA 1.559 57.663 56.287 -0.305 0.000 1.021 119 K CB 0.109 32.236 32.500 -0.622 0.000 0.808 119 K HN -0.757 7.391 8.250 0.003 0.104 0.505 120 F N -3.647 116.386 119.950 0.138 0.000 2.262 120 F HA -0.014 4.512 4.527 -0.002 0.000 0.292 120 F C 0.177 175.987 175.800 0.015 0.000 1.081 120 F CA 1.947 59.991 58.000 0.073 0.000 1.355 120 F CB 1.577 40.680 39.000 0.172 0.000 1.069 120 F HN -0.167 8.227 8.300 0.446 0.174 0.506 121 G N -3.479 105.541 108.800 0.366 0.000 2.427 121 G HA2 0.003 4.044 3.960 0.134 0.000 0.306 121 G HA3 0.003 4.058 3.960 0.158 0.000 0.306 121 G C -2.997 172.092 174.900 0.314 0.000 1.280 121 G CA -0.062 45.177 45.100 0.232 0.000 0.837 121 G HN -1.017 7.631 8.290 0.596 0.000 0.482 122 E N 0.272 120.614 120.200 0.237 0.000 2.105 122 E HA 0.009 4.461 4.350 0.171 0.000 0.285 122 E C -1.302 175.433 176.600 0.225 0.000 1.055 122 E CA -0.594 55.922 56.400 0.193 0.000 0.843 122 E CB 0.897 30.669 29.700 0.121 0.000 1.067 122 E HN 0.090 8.561 8.360 0.184 0.000 0.398 123 V N 6.165 126.187 119.914 0.179 0.000 2.498 123 V HA -0.174 4.088 4.120 0.088 -0.090 0.279 123 V C -0.634 175.482 176.094 0.036 0.000 1.048 123 V CA 0.369 62.708 62.300 0.064 0.000 0.967 123 V CB 0.897 32.679 31.823 -0.068 0.000 0.988 123 V HN 0.325 8.617 8.190 0.170 0.000 0.473 124 V N 8.601 128.531 119.914 0.026 0.000 3.354 124 V HA -0.078 4.058 4.120 0.027 0.000 0.258 124 V C -0.185 175.906 176.094 -0.005 0.000 1.159 124 V CA 0.623 62.934 62.300 0.019 0.000 1.125 124 V CB 0.361 32.201 31.823 0.029 0.000 0.774 124 V HN 0.186 8.394 8.190 0.030 0.000 0.464 125 D N -2.373 118.007 120.400 -0.034 0.000 2.583 125 D HA 0.245 4.867 4.640 -0.029 0.000 0.248 125 D C -2.380 173.873 176.300 -0.079 0.000 1.209 125 D CA 0.002 53.976 54.000 -0.043 0.000 0.848 125 D CB 4.125 44.905 40.800 -0.033 0.000 1.431 125 D HN -0.542 7.761 8.370 -0.055 0.035 0.436 126 C N -0.313 118.951 119.300 -0.059 0.000 3.283 126 C HA 0.580 5.121 4.460 -0.100 -0.141 0.359 126 C C -2.459 172.506 174.990 -0.041 0.000 1.160 126 C CA -0.811 58.168 59.018 -0.065 0.000 1.232 126 C CB 3.435 31.149 27.740 -0.042 0.000 1.571 126 C HN 0.342 8.547 8.230 -0.043 0.000 0.522 127 T N 2.676 117.208 114.554 -0.038 0.000 2.792 127 T HA 0.320 4.638 4.350 -0.052 0.000 0.303 127 T C -1.954 172.705 174.700 -0.069 0.000 1.310 127 T CA -1.032 61.037 62.100 -0.052 0.000 1.007 127 T CB 2.925 71.752 68.868 -0.067 0.000 1.335 127 T HN 0.581 8.705 8.240 -0.040 0.092 0.504 128 L N 2.045 123.205 121.223 -0.104 0.000 2.372 128 L HA 0.422 4.668 4.340 -0.156 0.000 0.274 128 L C -1.875 174.835 176.870 -0.265 0.000 0.988 128 L CA -0.567 54.183 54.840 -0.150 0.000 0.833 128 L CB 2.523 44.533 42.059 -0.083 0.000 1.236 128 L HN 0.234 8.404 8.230 -0.100 0.000 0.410 129 K N 8.346 128.429 120.400 -0.529 0.000 2.187 129 K HA 0.027 4.028 4.320 -0.531 0.000 0.242 129 K C -1.049 175.241 176.600 -0.518 0.000 1.179 129 K CA -1.030 54.738 56.287 -0.865 0.000 1.097 129 K CB -2.166 28.737 32.500 -2.660 0.000 1.634 129 K HN 0.558 8.460 8.250 -0.557 0.014 0.335 130 L N 0.624 121.732 121.223 -0.193 0.000 3.313 130 L HA 0.271 4.655 4.340 0.081 0.004 0.320 130 L C -0.998 175.875 176.870 0.006 0.000 1.304 130 L CA -1.287 53.552 54.840 -0.002 0.000 0.920 130 L CB 0.158 42.247 42.059 0.051 0.000 1.357 130 L HN -0.398 7.692 8.230 -0.176 0.034 0.602 131 D N 2.326 122.716 120.400 -0.016 0.000 3.011 131 D HA -0.073 4.551 4.640 -0.026 0.000 0.268 131 D C -0.791 175.495 176.300 -0.023 0.000 1.410 131 D CA 0.076 54.068 54.000 -0.014 0.000 1.475 131 D CB -0.029 40.774 40.800 0.004 0.000 1.180 131 D HN 0.001 8.348 8.370 -0.038 0.000 0.569 132 P HA 0.012 4.347 4.420 -0.141 0.000 0.249 132 P C -0.525 176.724 177.300 -0.085 0.000 1.229 132 P CA 0.393 63.437 63.100 -0.092 0.000 0.788 132 P CB 0.374 32.026 31.700 -0.080 0.000 1.072 133 I N -1.077 119.460 120.570 -0.055 0.000 2.429 133 I HA 0.079 4.218 4.170 -0.052 0.000 0.247 133 I C 0.234 176.323 176.117 -0.046 0.000 1.099 133 I CA 1.519 62.790 61.300 -0.047 0.000 1.422 133 I CB -0.348 37.632 38.000 -0.033 0.000 1.112 133 I HN -0.322 7.771 8.210 -0.042 0.092 0.430 134 T N -0.963 113.569 114.554 -0.036 0.000 3.144 134 T HA 0.011 4.344 4.350 -0.029 0.000 0.249 134 T C -0.294 174.384 174.700 -0.035 0.000 1.089 134 T CA 0.051 62.134 62.100 -0.028 0.000 0.989 134 T CB -0.131 68.730 68.868 -0.013 0.000 0.992 134 T HN -0.329 7.893 8.240 -0.030 0.000 0.540 135 G N 0.734 109.498 108.800 -0.059 0.000 2.182 135 G HA2 -0.374 3.503 3.960 -0.138 0.000 0.248 135 G HA3 -0.374 3.543 3.960 -0.071 0.000 0.248 135 G C -0.138 174.740 174.900 -0.036 0.000 1.042 135 G CA 0.444 45.495 45.100 -0.081 0.000 0.775 135 G HN -0.342 7.896 8.290 -0.068 0.011 0.501 136 R N -3.251 117.243 120.500 -0.009 0.000 2.613 136 R HA 0.207 4.594 4.340 0.077 0.000 0.361 136 R C -0.535 175.828 176.300 0.106 0.000 1.072 136 R CA -2.279 53.857 56.100 0.060 0.000 1.089 136 R CB 0.514 30.851 30.300 0.062 0.000 1.343 136 R HN 0.420 8.586 8.270 -0.025 0.089 0.571 137 S N 1.694 117.431 115.700 0.063 0.000 2.671 137 S HA -0.131 4.440 4.470 0.128 -0.025 0.331 137 S C -0.266 174.561 174.600 0.378 0.000 1.182 137 S CA 0.444 58.742 58.200 0.164 0.000 1.276 137 S CB -0.612 62.596 63.200 0.015 0.000 1.360 137 S HN -0.110 8.114 8.310 -0.032 0.067 0.563 138 R N 4.941 125.674 120.500 0.388 0.000 2.788 138 R HA -0.057 4.560 4.340 0.462 0.000 0.264 138 R C -0.113 176.535 176.300 0.579 0.000 1.267 138 R CA -1.161 55.284 56.100 0.574 0.000 1.213 138 R CB -0.969 29.881 30.300 0.917 0.000 1.256 138 R HN -0.188 8.256 8.270 0.290 0.000 0.556 139 G N -0.669 108.356 108.800 0.375 0.000 2.158 139 G HA2 -0.296 3.716 3.960 0.145 0.000 0.257 139 G HA3 -0.296 3.831 3.960 0.094 -0.111 0.257 139 G C -2.223 172.847 174.900 0.284 0.000 0.811 139 G CA 1.007 46.229 45.100 0.203 0.000 1.178 139 G HN 0.143 8.589 8.290 0.447 0.112 0.389 140 F N -1.716 118.285 119.950 0.084 0.000 2.688 140 F HA 0.567 5.192 4.527 -0.003 -0.099 0.332 140 F C -2.608 173.182 175.800 -0.018 0.000 1.131 140 F CA -1.604 56.423 58.000 0.044 0.000 1.113 140 F CB 1.847 40.955 39.000 0.179 0.000 1.359 140 F HN -0.650 7.603 8.300 -0.078 0.000 0.551 141 G N 1.645 110.270 108.800 -0.292 0.000 3.211 141 G HA2 0.522 4.320 3.960 -0.351 0.000 0.262 141 G HA3 0.522 4.549 3.960 -0.200 -0.187 0.262 141 G C -3.119 171.581 174.900 -0.334 0.000 1.352 141 G CA -1.871 43.062 45.100 -0.279 0.000 1.004 141 G HN 0.034 8.222 8.290 -0.171 0.000 0.559 142 F N -3.928 115.762 119.950 -0.433 0.000 2.593 142 F HA 0.369 4.541 4.527 -0.591 0.000 0.320 142 F C -1.707 173.894 175.800 -0.332 0.000 1.060 142 F CA -0.703 57.040 58.000 -0.428 0.000 0.940 142 F CB 4.708 43.533 39.000 -0.290 0.000 1.268 142 F HN -0.448 7.787 8.300 0.082 0.114 0.475 143 V N -0.649 119.111 119.914 -0.257 0.000 2.709 143 V HA 0.229 4.158 4.120 -0.319 0.000 0.308 143 V C -2.302 173.585 176.094 -0.345 0.000 1.062 143 V CA -1.404 60.646 62.300 -0.417 0.000 0.901 143 V CB 3.850 35.163 31.823 -0.850 0.000 1.003 143 V HN 1.064 9.083 8.190 -0.285 0.000 0.425 144 L N 7.512 128.548 121.223 -0.312 0.000 2.408 144 L HA 0.344 4.633 4.340 -0.086 0.000 0.257 144 L C -1.632 175.146 176.870 -0.152 0.000 1.053 144 L CA -1.198 53.548 54.840 -0.156 0.000 0.922 144 L CB 0.536 42.559 42.059 -0.060 0.000 1.261 144 L HN 0.439 8.394 8.230 -0.314 0.087 0.458 145 F N 1.665 121.591 119.950 -0.040 0.000 2.587 145 F HA -0.292 4.244 4.527 0.015 0.000 0.327 145 F C 0.702 176.509 175.800 0.012 0.000 1.232 145 F CA 1.990 59.986 58.000 -0.006 0.000 1.353 145 F CB 0.475 39.464 39.000 -0.018 0.000 1.156 145 F HN 0.026 8.263 8.300 -0.105 0.000 0.599 146 K N -0.985 119.576 120.400 0.269 0.000 2.242 146 K HA -0.045 4.341 4.320 0.109 0.000 0.200 146 K C -0.384 176.286 176.600 0.116 0.000 1.050 146 K CA 0.959 57.332 56.287 0.145 0.000 0.981 146 K CB 1.417 33.991 32.500 0.123 0.000 0.795 146 K HN 0.280 8.746 8.250 0.361 0.000 0.477 147 E N -2.263 118.009 120.200 0.120 0.000 2.317 147 E HA 0.181 4.564 4.350 0.056 0.000 0.270 147 E C -0.593 176.025 176.600 0.029 0.000 0.885 147 E CA -1.152 55.285 56.400 0.061 0.000 0.760 147 E CB 2.260 31.984 29.700 0.041 0.000 1.227 147 E HN -0.597 7.861 8.360 0.162 0.000 0.434 148 S N 1.752 117.461 115.700 0.015 0.000 2.359 148 S HA -0.482 3.988 4.470 -0.001 0.000 0.222 148 S C 1.945 176.508 174.600 -0.062 0.000 1.038 148 S CA 4.250 62.443 58.200 -0.012 0.000 1.051 148 S CB -0.058 63.141 63.200 -0.003 0.000 0.944 148 S HN 0.602 8.925 8.310 0.022 0.000 0.433 149 E N 0.936 121.107 120.200 -0.048 0.000 2.136 149 E HA -0.396 4.124 4.350 -0.054 -0.203 0.208 149 E C 2.412 178.933 176.600 -0.133 0.000 1.035 149 E CA 3.296 59.658 56.400 -0.064 0.000 0.838 149 E CB -0.121 29.558 29.700 -0.035 0.000 0.748 149 E HN 0.883 9.211 8.360 -0.024 0.017 0.459 150 S N -2.407 113.189 115.700 -0.173 0.000 2.370 150 S HA -0.274 4.047 4.470 -0.249 0.000 0.226 150 S C 1.889 175.977 174.600 -0.854 0.000 1.033 150 S CA 3.312 61.283 58.200 -0.382 0.000 1.011 150 S CB -0.588 62.466 63.200 -0.244 0.000 0.852 150 S HN -0.511 7.886 8.310 -0.100 -0.146 0.457 151 V N 3.439 122.949 119.914 -0.673 0.000 2.270 151 V HA -0.357 3.136 4.120 -1.045 0.000 0.245 151 V C 1.652 177.565 176.094 -0.302 0.000 1.043 151 V CA 2.423 64.381 62.300 -0.569 0.000 1.014 151 V CB -0.977 30.784 31.823 -0.104 0.000 0.645 151 V HN -0.239 7.637 8.190 -0.356 0.101 0.447 152 D N -0.938 119.359 120.400 -0.171 0.000 2.158 152 D HA -0.403 4.201 4.640 -0.061 0.000 0.197 152 D C 1.879 178.138 176.300 -0.067 0.000 0.995 152 D CA 3.419 57.367 54.000 -0.086 0.000 0.846 152 D CB -0.638 40.127 40.800 -0.057 0.000 0.941 152 D HN 0.121 8.294 8.370 -0.154 0.105 0.456 153 K N 0.071 120.416 120.400 -0.091 0.000 1.984 153 K HA -0.292 4.050 4.320 0.038 0.000 0.209 153 K C 2.077 178.746 176.600 0.115 0.000 1.046 153 K CA 2.964 59.262 56.287 0.019 0.000 0.934 153 K CB 0.165 32.680 32.500 0.025 0.000 0.717 153 K HN -0.456 7.681 8.250 -0.161 0.017 0.438 154 V N -0.365 119.552 119.914 0.004 0.000 2.688 154 V HA -0.354 3.865 4.120 0.165 0.000 0.256 154 V C 1.186 177.316 176.094 0.060 0.000 1.084 154 V CA 3.073 65.312 62.300 -0.102 0.000 1.103 154 V CB -0.343 31.087 31.823 -0.656 0.000 0.688 154 V HN -0.634 7.424 8.190 -0.220 0.000 0.480 155 M N -1.021 118.577 119.600 -0.003 0.000 2.394 155 M HA -0.273 4.201 4.480 -0.010 0.000 0.266 155 M C 1.228 177.569 176.300 0.068 0.000 1.098 155 M CA 3.508 58.815 55.300 0.012 0.000 1.149 155 M CB 0.002 32.587 32.600 -0.025 0.000 1.369 155 M HN -0.120 7.982 8.290 -0.058 0.153 0.450 156 D N -1.449 118.996 120.400 0.076 0.000 2.190 156 D HA -0.337 4.335 4.640 0.053 0.000 0.200 156 D C 1.209 177.579 176.300 0.117 0.000 0.992 156 D CA 2.213 56.260 54.000 0.079 0.000 0.854 156 D CB -0.224 40.619 40.800 0.072 0.000 0.936 156 D HN -0.276 8.033 8.370 0.061 0.098 0.462 157 Q N -0.736 119.182 119.800 0.198 0.000 2.771 157 Q HA 0.141 4.580 4.340 0.166 0.000 0.247 157 Q C -1.049 175.200 176.000 0.415 0.000 0.986 157 Q CA -0.649 55.294 55.803 0.232 0.000 0.713 157 Q CB 1.135 29.989 28.738 0.193 0.000 1.241 157 Q HN -0.773 7.621 8.270 0.244 0.022 0.488 158 K N 1.872 122.450 120.400 0.296 0.000 2.589 158 K HA 0.035 4.433 4.320 0.129 0.000 0.204 158 K C 0.129 176.988 176.600 0.432 0.000 1.029 158 K CA 0.382 56.837 56.287 0.280 0.000 1.177 158 K CB -0.085 32.449 32.500 0.056 0.000 0.902 158 K HN 0.377 8.737 8.250 0.184 0.000 0.501 159 E N 0.942 121.406 120.200 0.440 0.000 2.392 159 E HA -0.041 4.435 4.350 0.209 0.000 0.307 159 E C -0.727 176.059 176.600 0.309 0.000 1.505 159 E CA -0.557 56.006 56.400 0.272 0.000 1.716 159 E CB -1.983 27.810 29.700 0.156 0.000 1.450 159 E HN -0.050 8.420 8.360 0.402 0.131 0.484 160 H N -0.283 118.893 119.070 0.176 0.000 2.505 160 H HA 0.195 4.968 4.556 0.362 0.000 0.355 160 H C -0.229 175.146 175.328 0.078 0.000 1.179 160 H CA -0.282 55.909 56.048 0.237 0.000 1.343 160 H CB 1.854 31.791 29.762 0.291 0.000 1.501 160 H HN -0.351 8.198 8.280 0.604 0.093 0.569 161 K N 1.479 121.927 120.400 0.082 0.000 3.098 161 K HA 0.356 4.862 4.320 -0.046 -0.213 0.204 161 K C -1.209 175.248 176.600 -0.239 0.000 1.210 161 K CA -0.013 56.240 56.287 -0.056 0.000 0.899 161 K CB 0.520 33.025 32.500 0.008 0.000 1.176 161 K HN -0.112 8.211 8.250 0.122 0.000 0.585 162 L N -1.364 119.571 121.223 -0.480 0.000 2.375 162 L HA 0.401 4.443 4.340 -0.498 0.000 0.268 162 L C 0.270 176.979 176.870 -0.268 0.000 1.058 162 L CA -0.594 53.901 54.840 -0.575 0.000 0.803 162 L CB 1.314 42.752 42.059 -1.034 0.000 1.212 162 L HN -0.068 7.902 8.230 -0.433 0.000 0.451 163 N N -1.773 116.819 118.700 -0.180 0.000 2.778 163 N HA -0.402 4.295 4.740 -0.071 0.000 0.249 163 N C -0.346 175.112 175.510 -0.087 0.000 1.069 163 N CA 0.924 53.913 53.050 -0.103 0.000 0.831 163 N CB -0.098 38.330 38.487 -0.098 0.000 1.142 163 N HN 0.737 9.012 8.380 -0.175 0.000 0.573 164 G N -5.506 103.238 108.800 -0.093 0.000 2.132 164 G HA2 -0.364 3.563 3.960 -0.056 0.000 0.228 164 G HA3 -0.364 3.562 3.960 -0.057 0.000 0.228 164 G C -1.129 173.726 174.900 -0.075 0.000 1.000 164 G CA 0.088 45.147 45.100 -0.068 0.000 0.693 164 G HN -0.013 8.127 8.290 -0.116 0.080 0.515 165 K N -1.827 118.518 120.400 -0.092 0.000 2.556 165 K HA 0.251 4.533 4.320 -0.064 0.000 0.274 165 K C -1.453 175.108 176.600 -0.064 0.000 0.966 165 K CA -1.587 54.653 56.287 -0.078 0.000 0.865 165 K CB 3.736 36.178 32.500 -0.097 0.000 1.444 165 K HN -0.274 7.781 8.250 -0.119 0.123 0.433 166 V N 0.090 119.989 119.914 -0.026 0.000 3.441 166 V HA 0.346 4.681 4.120 0.044 -0.189 0.300 166 V C -0.197 175.913 176.094 0.027 0.000 1.062 166 V CA -1.361 60.953 62.300 0.022 0.000 1.064 166 V CB 1.150 32.996 31.823 0.038 0.000 1.197 166 V HN 0.284 8.457 8.190 -0.027 0.000 0.451 167 I N -5.687 114.925 120.570 0.070 0.000 2.802 167 I HA 0.486 4.797 4.170 0.059 -0.105 0.298 167 I C -1.761 174.382 176.117 0.044 0.000 1.176 167 I CA -1.900 59.439 61.300 0.066 0.000 1.025 167 I CB 4.048 42.114 38.000 0.109 0.000 1.243 167 I HN -0.388 7.889 8.210 0.112 0.000 0.424 168 D N 3.077 123.512 120.400 0.059 0.000 2.468 168 D HA 0.354 4.997 4.640 0.005 0.000 0.218 168 D C -1.445 174.871 176.300 0.026 0.000 1.155 168 D CA -2.944 51.075 54.000 0.032 0.000 0.924 168 D CB 1.541 42.365 40.800 0.039 0.000 1.029 168 D HN 1.009 9.277 8.370 0.095 0.159 0.515 169 P HA 0.528 5.047 4.420 -0.118 -0.170 0.276 169 P C -1.086 176.177 177.300 -0.062 0.000 1.243 169 P CA -0.334 62.698 63.100 -0.113 0.000 0.768 169 P CB 0.695 32.243 31.700 -0.253 0.000 0.856 170 K N 3.460 123.840 120.400 -0.033 0.000 2.092 170 K HA 0.258 4.554 4.320 -0.040 0.000 0.252 170 K C -0.258 176.339 176.600 -0.004 0.000 0.988 170 K CA -1.880 54.390 56.287 -0.027 0.000 0.837 170 K CB 3.495 35.963 32.500 -0.054 0.000 1.493 170 K HN 0.364 8.500 8.250 -0.031 0.095 0.449 171 R N -0.090 120.415 120.500 0.008 0.000 4.031 171 R HA -0.043 4.317 4.340 0.034 0.000 0.269 171 R C -0.366 175.991 176.300 0.095 0.000 1.668 171 R CA -0.925 55.198 56.100 0.038 0.000 1.432 171 R CB -1.825 28.491 30.300 0.027 0.000 1.374 171 R HN 0.363 8.626 8.270 -0.013 0.000 0.681 172 A N 0.000 122.890 122.820 0.116 0.000 2.254 172 A HA 0.000 4.473 4.320 0.297 0.025 0.244 172 A CA 0.000 52.181 52.037 0.241 0.000 0.836 172 A CB 0.000 19.072 19.000 0.119 0.000 0.831 172 A HN 0.000 8.165 8.150 0.064 0.023 0.486