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 1x9x_1_B DATA FIRST_RESID 90 DATA SEQUENCE LPFVQLFLEE IGCTQYLDSF IQCNLVTEEE IKYLDKDILI ALGVNKIGDR DATA SEQUENCE LKILRKSKSF QR 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 90 L HA 0.000 4.352 4.340 0.020 0.000 0.249 90 L C 0.000 176.753 176.870 -0.195 0.000 1.165 90 L CA 0.000 54.841 54.840 0.002 0.000 0.813 90 L CB 0.000 42.128 42.059 0.116 0.000 0.961 91 P HA 0.187 3.970 4.420 -1.062 0.000 0.274 91 P C -1.967 175.101 177.300 -0.386 0.000 1.237 91 P CA -0.621 62.137 63.100 -0.569 0.000 0.793 91 P CB 0.734 32.280 31.700 -0.256 0.000 0.977 92 F N -4.489 115.531 119.950 0.117 0.000 3.282 92 F HA 0.289 4.876 4.527 0.101 0.000 0.398 92 F C -0.878 175.027 175.800 0.175 0.000 1.205 92 F CA -2.278 55.792 58.000 0.117 0.000 1.273 92 F CB -0.641 38.413 39.000 0.089 0.000 2.153 92 F HN -0.273 7.569 8.300 -0.763 0.000 0.680 93 V N 4.103 124.207 119.914 0.317 0.000 2.828 93 V HA -0.432 4.024 4.120 0.559 0.000 0.260 93 V C 0.859 177.124 176.094 0.285 0.000 1.101 93 V CA 2.776 65.309 62.300 0.389 0.000 1.123 93 V CB 0.492 32.522 31.823 0.345 0.000 0.704 93 V HN 0.183 8.508 8.190 0.225 0.000 0.493 94 Q N -2.054 117.878 119.800 0.222 0.000 2.084 94 Q HA -0.395 3.959 4.340 0.023 0.000 0.202 94 Q C 1.834 177.903 176.000 0.115 0.000 0.978 94 Q CA 3.056 58.925 55.803 0.110 0.000 0.844 94 Q CB -0.562 28.235 28.738 0.097 0.000 0.898 94 Q HN -0.058 8.321 8.270 0.256 0.045 0.426 95 L N -1.266 120.085 121.223 0.213 0.000 2.275 95 L HA -0.186 4.185 4.340 0.053 0.000 0.215 95 L C 0.941 177.952 176.870 0.234 0.000 1.119 95 L CA 2.745 57.677 54.840 0.153 0.000 0.790 95 L CB -0.668 41.428 42.059 0.061 0.000 0.919 95 L HN -0.267 8.064 8.230 0.333 0.099 0.443 96 F N -0.693 119.342 119.950 0.142 0.000 2.219 96 F HA -0.104 4.464 4.527 0.068 0.000 0.294 96 F C 1.114 176.928 175.800 0.024 0.000 1.086 96 F CA 0.553 58.617 58.000 0.108 0.000 1.330 96 F CB 0.344 39.492 39.000 0.247 0.000 1.047 96 F HN -1.045 7.370 8.300 0.466 0.164 0.495 97 L N -1.968 119.081 121.223 -0.289 0.000 2.201 97 L HA -0.461 3.377 4.340 -0.836 0.000 0.212 97 L C 1.881 178.582 176.870 -0.281 0.000 1.105 97 L CA 2.849 57.384 54.840 -0.508 0.000 0.775 97 L CB -0.653 41.118 42.059 -0.479 0.000 0.913 97 L HN 0.714 8.791 8.230 -0.064 0.114 0.440 98 E N -1.220 118.904 120.200 -0.126 0.000 2.153 98 E HA -0.271 4.028 4.350 -0.085 0.000 0.194 98 E C 2.394 178.952 176.600 -0.069 0.000 0.988 98 E CA 2.420 58.776 56.400 -0.074 0.000 0.811 98 E CB -0.928 28.756 29.700 -0.027 0.000 0.746 98 E HN 0.055 8.358 8.360 -0.059 0.022 0.466 99 E N -0.536 119.633 120.200 -0.051 0.000 2.170 99 E HA -0.166 4.173 4.350 -0.018 0.000 0.191 99 E C 1.049 177.605 176.600 -0.074 0.000 0.981 99 E CA 1.789 58.176 56.400 -0.022 0.000 0.830 99 E CB 0.390 30.128 29.700 0.063 0.000 0.775 99 E HN -0.478 7.739 8.360 -0.029 0.126 0.470 100 I N -8.152 112.307 120.570 -0.186 0.000 3.858 100 I HA 0.255 4.344 4.170 -0.136 0.000 0.325 100 I C -0.273 175.692 176.117 -0.253 0.000 1.403 100 I CA -1.132 60.028 61.300 -0.234 0.000 1.169 100 I CB -0.504 37.268 38.000 -0.379 0.000 1.077 100 I HN -0.721 7.230 8.210 -0.275 0.094 0.403 101 G N 1.374 110.066 108.800 -0.180 0.000 2.144 101 G HA2 -0.372 3.524 3.960 -0.106 0.000 0.251 101 G HA3 -0.372 3.530 3.960 -0.095 0.000 0.251 101 G C -0.255 174.527 174.900 -0.196 0.000 0.780 101 G CA 1.318 46.335 45.100 -0.138 0.000 1.183 101 G HN -0.458 7.566 8.290 -0.141 0.182 0.345 102 C N 1.139 120.293 119.300 -0.242 0.000 3.158 102 C HA 0.195 4.578 4.460 -0.128 0.000 0.228 102 C C 0.027 175.043 174.990 0.044 0.000 2.110 102 C CA -1.096 57.756 59.018 -0.277 0.000 1.407 102 C CB 1.030 28.187 27.740 -0.972 0.000 2.635 102 C HN 0.311 8.317 8.230 -0.224 0.089 0.509 103 T N 2.192 116.771 114.554 0.041 0.000 2.977 103 T HA -0.280 4.059 4.350 -0.019 0.000 0.271 103 T C 0.732 175.471 174.700 0.065 0.000 1.105 103 T CA 3.504 65.619 62.100 0.025 0.000 1.116 103 T CB 0.098 68.970 68.868 0.007 0.000 0.878 103 T HN 0.201 8.451 8.240 0.017 0.000 0.509 104 Q N -1.860 118.032 119.800 0.154 0.000 2.212 104 Q HA 0.049 4.373 4.340 -0.027 0.000 0.213 104 Q C -0.000 175.886 176.000 -0.191 0.000 0.874 104 Q CA 0.136 55.928 55.803 -0.018 0.000 0.965 104 Q CB -1.109 27.572 28.738 -0.095 0.000 1.074 104 Q HN 0.044 8.453 8.270 0.301 0.041 0.473 105 Y N -4.040 116.195 120.300 -0.108 0.000 2.719 105 Y HA 0.218 4.812 4.550 0.073 0.000 0.251 105 Y C -0.730 175.078 175.900 -0.154 0.000 1.159 105 Y CA -1.228 56.809 58.100 -0.106 0.000 1.166 105 Y CB 0.168 38.414 38.460 -0.355 0.000 1.219 105 Y HN -0.237 7.996 8.280 0.199 0.166 0.551 106 L N 1.383 122.622 121.223 0.028 0.000 2.013 106 L HA -0.317 4.025 4.340 0.004 0.000 0.204 106 L C 1.466 178.402 176.870 0.110 0.000 1.081 106 L CA 3.663 58.526 54.840 0.038 0.000 0.751 106 L CB -0.426 41.644 42.059 0.018 0.000 0.901 106 L HN -0.876 7.367 8.230 0.022 0.000 0.440 107 D N -2.604 117.839 120.400 0.071 0.000 2.309 107 D HA -0.246 4.437 4.640 0.070 0.000 0.212 107 D C 1.801 178.156 176.300 0.090 0.000 0.968 107 D CA 3.131 57.171 54.000 0.066 0.000 0.882 107 D CB -0.710 40.108 40.800 0.031 0.000 0.918 107 D HN 0.394 8.788 8.370 0.040 0.000 0.503 108 S N -1.532 114.246 115.700 0.129 0.000 2.406 108 S HA -0.175 4.343 4.470 0.081 0.000 0.224 108 S C 0.862 175.620 174.600 0.264 0.000 1.030 108 S CA 2.773 61.068 58.200 0.158 0.000 0.958 108 S CB -0.087 63.190 63.200 0.128 0.000 0.811 108 S HN -0.146 8.183 8.310 0.125 0.056 0.489 109 F N 3.153 123.141 119.950 0.064 0.000 2.234 109 F HA -0.041 4.530 4.527 0.073 0.000 0.296 109 F C 1.939 177.766 175.800 0.046 0.000 1.089 109 F CA 2.705 60.748 58.000 0.072 0.000 1.343 109 F CB 0.190 39.249 39.000 0.098 0.000 1.040 109 F HN -0.605 7.819 8.300 0.539 0.199 0.498 110 I N -1.964 118.744 120.570 0.229 0.000 2.567 110 I HA -0.512 3.733 4.170 0.124 0.000 0.257 110 I C 1.708 177.868 176.117 0.072 0.000 1.184 110 I CA 3.510 64.886 61.300 0.127 0.000 1.451 110 I CB -0.518 37.544 38.000 0.103 0.000 1.089 110 I HN 0.396 8.754 8.210 0.246 0.000 0.441 111 Q N -0.767 119.073 119.800 0.068 0.000 2.123 111 Q HA -0.176 4.179 4.340 0.025 0.000 0.196 111 Q C 1.108 177.110 176.000 0.004 0.000 0.958 111 Q CA 2.448 58.269 55.803 0.031 0.000 0.841 111 Q CB -0.258 28.497 28.738 0.028 0.000 0.915 111 Q HN -0.397 7.791 8.270 0.099 0.141 0.455 112 C N -1.164 118.128 119.300 -0.014 0.000 2.464 112 C HA -0.101 4.330 4.460 -0.048 0.000 0.278 112 C C -0.439 174.512 174.990 -0.066 0.000 1.375 112 C CA 0.714 59.694 59.018 -0.063 0.000 1.761 112 C CB 1.895 29.555 27.740 -0.133 0.000 1.944 112 C HN -0.506 7.652 8.230 0.004 0.075 0.509 113 N N -2.972 115.705 118.700 -0.038 0.000 3.535 113 N HA -0.317 4.429 4.740 0.010 0.000 0.261 113 N C -1.983 173.502 175.510 -0.041 0.000 1.045 113 N CA 0.877 53.912 53.050 -0.024 0.000 0.674 113 N CB -2.571 35.892 38.487 -0.040 0.000 1.194 113 N HN 0.467 8.700 8.380 -0.003 0.145 0.596 114 L N -2.949 118.289 121.223 0.025 0.000 3.347 114 L HA 0.299 4.642 4.340 0.005 0.000 0.306 114 L C -0.308 176.754 176.870 0.320 0.000 1.301 114 L CA -1.227 53.667 54.840 0.090 0.000 0.985 114 L CB 0.858 42.751 42.059 -0.277 0.000 1.400 114 L HN -0.081 8.095 8.230 0.105 0.118 0.601 115 V N -3.209 116.815 119.914 0.183 0.000 3.499 115 V HA 0.125 4.386 4.120 0.234 0.000 0.308 115 V C -0.939 175.209 176.094 0.091 0.000 1.319 115 V CA -0.312 62.089 62.300 0.168 0.000 1.194 115 V CB 0.286 32.186 31.823 0.128 0.000 1.072 115 V HN -0.328 7.928 8.190 0.109 0.000 0.426 116 T N 1.649 116.228 114.554 0.041 0.000 2.916 116 T HA 0.220 4.540 4.350 -0.050 0.000 0.292 116 T C -0.823 173.782 174.700 -0.158 0.000 1.055 116 T CA -1.485 60.584 62.100 -0.051 0.000 1.009 116 T CB 2.695 71.521 68.868 -0.070 0.000 1.118 116 T HN -0.613 7.564 8.240 0.051 0.094 0.497 117 E N 0.346 120.438 120.200 -0.181 0.000 2.320 117 E HA -0.045 3.873 4.350 -0.719 0.000 0.189 117 E C -0.809 175.493 176.600 -0.497 0.000 1.100 117 E CA 0.962 57.177 56.400 -0.309 0.000 1.009 117 E CB -0.072 29.757 29.700 0.215 0.000 1.145 117 E HN 0.471 8.752 8.360 -0.133 0.000 0.454 118 E N -2.719 117.250 120.200 -0.384 0.000 2.684 118 E HA 0.038 4.265 4.350 -0.204 0.000 0.204 118 E C 0.757 177.273 176.600 -0.140 0.000 0.900 118 E CA 0.968 57.249 56.400 -0.198 0.000 1.481 118 E CB 1.222 30.895 29.700 -0.045 0.000 1.468 118 E HN -0.132 7.935 8.360 -0.308 0.109 0.778 119 E N -0.579 119.537 120.200 -0.141 0.000 2.097 119 E HA -0.251 4.081 4.350 -0.030 0.000 0.196 119 E C 2.085 178.631 176.600 -0.090 0.000 1.000 119 E CA 3.257 59.608 56.400 -0.081 0.000 0.804 119 E CB -0.572 29.079 29.700 -0.081 0.000 0.740 119 E HN 0.167 8.435 8.360 -0.153 0.000 0.454 120 I N -8.502 111.948 120.570 -0.199 0.000 2.394 120 I HA -0.159 3.966 4.170 -0.075 0.000 0.251 120 I C 0.916 176.959 176.117 -0.124 0.000 1.136 120 I CA 2.757 63.972 61.300 -0.142 0.000 1.425 120 I CB -0.337 37.626 38.000 -0.060 0.000 1.079 120 I HN -0.748 7.279 8.210 -0.306 -0.001 0.425 121 K N -0.720 119.541 120.400 -0.230 0.000 2.418 121 K HA -0.189 4.263 4.320 -0.016 -0.142 0.195 121 K C 0.331 176.895 176.600 -0.061 0.000 1.035 121 K CA 1.375 57.606 56.287 -0.093 0.000 1.003 121 K CB 0.082 32.540 32.500 -0.069 0.000 0.793 121 K HN -0.740 7.136 8.250 -0.381 0.145 0.494 122 Y N -0.276 119.964 120.300 -0.100 0.000 2.722 122 Y HA 0.105 4.627 4.550 -0.046 0.000 0.314 122 Y C -1.501 174.360 175.900 -0.064 0.000 1.008 122 Y CA -0.849 57.211 58.100 -0.068 0.000 1.294 122 Y CB 0.528 38.943 38.460 -0.074 0.000 1.231 122 Y HN -0.267 7.856 8.280 0.063 0.195 0.558 123 L N -4.339 116.926 121.223 0.069 0.000 2.309 123 L HA 0.361 4.736 4.340 0.058 0.000 0.240 123 L C -1.966 174.909 176.870 0.009 0.000 1.136 123 L CA -2.154 52.706 54.840 0.032 0.000 0.985 123 L CB 1.390 43.438 42.059 -0.018 0.000 1.572 123 L HN -0.858 7.328 8.230 0.020 0.056 0.426 124 D N -2.777 117.622 120.400 -0.002 0.000 2.654 124 D HA 0.373 5.018 4.640 0.007 0.000 0.255 124 D C -0.333 175.969 176.300 0.002 0.000 1.101 124 D CA -1.062 52.940 54.000 0.003 0.000 1.116 124 D CB 2.740 43.542 40.800 0.003 0.000 1.348 124 D HN -0.097 8.264 8.370 -0.014 0.000 0.609 125 K N -1.092 119.316 120.400 0.014 0.000 2.242 125 K HA -0.082 4.255 4.320 0.029 0.000 0.200 125 K C 0.847 177.458 176.600 0.018 0.000 1.050 125 K CA 2.550 58.851 56.287 0.025 0.000 0.981 125 K CB 0.258 32.780 32.500 0.037 0.000 0.795 125 K HN 0.199 8.458 8.250 0.015 0.000 0.477 126 D N -0.858 119.549 120.400 0.011 0.000 2.309 126 D HA -0.188 4.462 4.640 0.016 0.000 0.212 126 D C 2.165 178.464 176.300 -0.001 0.000 0.968 126 D CA 3.089 57.094 54.000 0.009 0.000 0.882 126 D CB -0.422 40.382 40.800 0.006 0.000 0.918 126 D HN 0.178 8.554 8.370 0.010 0.000 0.503 127 I N -1.180 119.381 120.570 -0.016 0.000 2.406 127 I HA -0.356 3.795 4.170 -0.031 0.000 0.249 127 I C 0.797 176.884 176.117 -0.050 0.000 1.122 127 I CA 2.568 63.844 61.300 -0.040 0.000 1.431 127 I CB 0.181 38.144 38.000 -0.061 0.000 1.087 127 I HN -0.211 7.941 8.210 -0.015 0.050 0.424 128 L N -0.958 120.242 121.223 -0.038 0.000 1.994 128 L HA -0.478 3.818 4.340 -0.073 0.000 0.208 128 L C 2.045 178.949 176.870 0.058 0.000 1.071 128 L CA 3.478 58.319 54.840 0.001 0.000 0.745 128 L CB -0.799 41.301 42.059 0.069 0.000 0.892 128 L HN -0.567 7.543 8.230 -0.025 0.105 0.431 129 I N -1.122 119.482 120.570 0.055 0.000 2.248 129 I HA -0.331 4.066 4.170 0.076 -0.181 0.248 129 I C 1.753 177.887 176.117 0.028 0.000 1.107 129 I CA 2.699 64.030 61.300 0.052 0.000 1.373 129 I CB -0.681 37.344 38.000 0.042 0.000 1.055 129 I HN -0.480 7.758 8.210 0.047 0.000 0.418 130 A N -0.927 121.899 122.820 0.011 0.000 2.016 130 A HA -0.117 4.205 4.320 0.003 0.000 0.217 130 A C 1.614 179.195 177.584 -0.005 0.000 1.162 130 A CA 1.967 54.004 52.037 -0.000 0.000 0.662 130 A CB -0.259 18.736 19.000 -0.007 0.000 0.812 130 A HN -0.526 7.533 8.150 0.006 0.094 0.450 131 L N -2.824 118.394 121.223 -0.008 0.000 2.187 131 L HA -0.310 4.016 4.340 -0.023 0.000 0.213 131 L C 0.109 176.982 176.870 0.005 0.000 1.100 131 L CA 1.700 56.534 54.840 -0.010 0.000 0.765 131 L CB 0.382 42.421 42.059 -0.034 0.000 0.904 131 L HN -0.133 7.838 8.230 -0.008 0.254 0.437 132 G N -5.043 103.760 108.800 0.005 0.000 2.215 132 G HA2 -0.165 3.785 3.960 -0.017 0.000 0.187 132 G HA3 -0.165 3.776 3.960 -0.031 0.000 0.187 132 G C -0.920 173.952 174.900 -0.047 0.000 1.039 132 G CA -0.593 44.495 45.100 -0.021 0.000 0.771 132 G HN -0.644 7.525 8.290 0.016 0.131 0.507 133 V N -1.887 118.030 119.914 0.005 0.000 2.225 133 V HA 0.479 4.560 4.120 -0.066 0.000 0.264 133 V C -1.726 174.409 176.094 0.068 0.000 1.067 133 V CA -3.158 59.160 62.300 0.030 0.000 0.903 133 V CB -1.072 30.879 31.823 0.214 0.000 1.136 133 V HN -0.774 7.440 8.190 0.041 0.000 0.456 134 N N 3.835 122.553 118.700 0.029 0.000 2.457 134 N HA -0.218 4.545 4.740 0.038 0.000 0.180 134 N C 0.049 175.587 175.510 0.046 0.000 1.050 134 N CA 1.067 54.137 53.050 0.033 0.000 0.906 134 N CB -0.039 38.457 38.487 0.015 0.000 0.968 134 N HN 0.097 8.479 8.380 0.002 0.000 0.445 135 K N 0.458 120.893 120.400 0.057 0.000 2.166 135 K HA -0.280 4.068 4.320 0.047 0.000 0.258 135 K C -0.856 175.788 176.600 0.075 0.000 1.207 135 K CA 0.522 56.850 56.287 0.069 0.000 1.227 135 K CB -1.720 30.837 32.500 0.096 0.000 0.872 135 K HN -0.256 7.983 8.250 0.049 0.040 0.426 136 I N 2.567 123.168 120.570 0.052 0.000 2.752 136 I HA -0.490 3.710 4.170 0.050 0.000 0.289 136 I C 1.318 177.462 176.117 0.046 0.000 1.197 136 I CA 1.859 63.187 61.300 0.046 0.000 1.432 136 I CB 0.030 38.049 38.000 0.033 0.000 1.359 136 I HN -0.244 7.990 8.210 0.041 0.000 0.571 137 G N 7.462 116.289 108.800 0.045 0.000 2.601 137 G HA2 -0.306 3.672 3.960 0.031 0.000 0.233 137 G HA3 -0.306 3.675 3.960 0.035 0.000 0.233 137 G C 0.421 175.345 174.900 0.039 0.000 1.896 137 G CA 0.292 45.415 45.100 0.037 0.000 1.514 137 G HN 0.197 8.515 8.290 0.046 0.000 0.512 138 D N 5.592 126.016 120.400 0.041 0.000 2.244 138 D HA -0.416 4.226 4.640 0.004 0.000 0.197 138 D C 1.887 178.203 176.300 0.027 0.000 1.006 138 D CA 3.697 57.710 54.000 0.022 0.000 0.888 138 D CB -0.081 40.737 40.800 0.029 0.000 0.912 138 D HN 0.256 8.654 8.370 0.047 0.000 0.452 139 R N -1.043 119.498 120.500 0.069 0.000 2.133 139 R HA -0.435 3.970 4.340 0.108 0.000 0.247 139 R C 2.318 178.653 176.300 0.059 0.000 1.151 139 R CA 3.409 59.560 56.100 0.084 0.000 0.971 139 R CB -0.191 30.163 30.300 0.091 0.000 0.866 139 R HN -0.805 7.496 8.270 0.083 0.019 0.447 140 L N -1.830 119.420 121.223 0.045 0.000 2.093 140 L HA -0.267 4.100 4.340 0.044 0.000 0.208 140 L C 0.879 177.773 176.870 0.040 0.000 1.085 140 L CA 2.830 57.694 54.840 0.040 0.000 0.755 140 L CB -0.217 41.861 42.059 0.032 0.000 0.904 140 L HN 0.887 9.011 8.230 0.043 0.131 0.435 141 K N -0.000 120.416 120.400 0.027 0.000 2.009 141 K HA -0.325 4.012 4.320 0.029 0.000 0.210 141 K C 2.371 178.998 176.600 0.044 0.000 1.049 141 K CA 3.156 59.455 56.287 0.021 0.000 0.929 141 K CB -0.468 32.025 32.500 -0.011 0.000 0.714 141 K HN -0.385 7.750 8.250 0.020 0.127 0.440 142 I N -0.959 119.628 120.570 0.029 0.000 2.335 142 I HA -0.475 3.742 4.170 0.079 0.000 0.251 142 I C 1.879 178.088 176.117 0.152 0.000 1.129 142 I CA 3.471 64.821 61.300 0.083 0.000 1.402 142 I CB -0.484 37.558 38.000 0.071 0.000 1.069 142 I HN -0.151 8.060 8.210 0.001 0.000 0.424 143 L N -0.301 120.984 121.223 0.104 0.000 2.042 143 L HA -0.341 4.059 4.340 0.099 0.000 0.210 143 L C 1.514 178.449 176.870 0.108 0.000 1.076 143 L CA 3.919 58.816 54.840 0.095 0.000 0.749 143 L CB -0.247 41.849 42.059 0.063 0.000 0.893 143 L HN -0.329 7.833 8.230 0.078 0.114 0.432 144 R N -2.268 118.292 120.500 0.101 0.000 2.075 144 R HA -0.243 4.145 4.340 0.079 0.000 0.226 144 R C 2.911 179.299 176.300 0.147 0.000 1.114 144 R CA 3.038 59.196 56.100 0.096 0.000 0.972 144 R CB -0.099 30.241 30.300 0.067 0.000 0.869 144 R HN -0.443 7.784 8.270 0.086 0.095 0.437 145 K N 0.399 120.928 120.400 0.216 0.000 2.057 145 K HA -0.248 4.238 4.320 0.276 0.000 0.207 145 K C 2.820 179.727 176.600 0.511 0.000 1.049 145 K CA 2.469 58.991 56.287 0.391 0.000 0.931 145 K CB -0.556 32.231 32.500 0.478 0.000 0.714 145 K HN 0.304 8.486 8.250 0.181 0.177 0.440 146 S N -0.149 115.833 115.700 0.471 0.000 2.402 146 S HA -0.322 4.519 4.470 0.619 0.000 0.233 146 S C 1.125 175.930 174.600 0.341 0.000 1.030 146 S CA 3.169 61.625 58.200 0.426 0.000 1.003 146 S CB -0.765 62.582 63.200 0.245 0.000 0.813 146 S HN 0.911 9.308 8.310 0.362 0.130 0.477 147 K N -1.362 119.169 120.400 0.218 0.000 2.366 147 K HA -0.142 4.257 4.320 0.131 0.000 0.198 147 K C 0.623 177.288 176.600 0.108 0.000 1.044 147 K CA 1.252 57.622 56.287 0.138 0.000 0.973 147 K CB -0.296 32.246 32.500 0.072 0.000 0.767 147 K HN -0.648 7.588 8.250 0.192 0.130 0.475 148 S N -1.507 114.229 115.700 0.060 0.000 2.444 148 S HA -0.255 4.145 4.470 -0.116 0.000 0.244 148 S C 0.105 174.501 174.600 -0.340 0.000 1.025 148 S CA 2.314 60.396 58.200 -0.197 0.000 0.995 148 S CB 0.125 63.081 63.200 -0.407 0.000 0.781 148 S HN -0.063 8.114 8.310 0.142 0.218 0.496 149 F N -0.206 119.647 119.950 -0.161 0.000 2.411 149 F HA 0.088 4.528 4.527 -0.144 0.000 0.355 149 F C -0.479 175.269 175.800 -0.087 0.000 1.117 149 F CA -0.047 57.870 58.000 -0.138 0.000 1.139 149 F CB 0.217 39.129 39.000 -0.146 0.000 1.120 149 F HN -0.936 7.565 8.300 0.419 0.050 0.493 150 Q N 2.734 122.566 119.800 0.054 0.000 2.392 150 Q HA -0.059 4.293 4.340 0.020 0.000 0.219 150 Q C -0.932 175.087 176.000 0.032 0.000 0.895 150 Q CA 0.340 56.157 55.803 0.023 0.000 0.929 150 Q CB 1.589 30.322 28.738 -0.009 0.000 1.077 150 Q HN 0.381 8.657 8.270 0.009 0.000 0.532 151 R N 0.000 120.534 120.500 0.057 0.000 0.000 151 R HA 0.000 4.367 4.340 0.044 0.000 0.000 151 R CA 0.000 56.131 56.100 0.052 0.000 0.000 151 R CB 0.000 30.317 30.300 0.029 0.000 0.000 151 R HN 0.000 8.317 8.270 0.078 0.000 0.000