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 2aq0_20_B DATA FIRST_RESID 101 DATA SEQUENCE MDSETLPESE KYNPGPQDFL LKMPGVNAKN CRSLMHHVKN IAELAALSQD DATA SEQUENCE ELTSILGNAA NAKQLYDFIH TSFAEVVSKG KGKK 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 101 M HA 0.000 4.471 4.480 -0.015 0.000 0.227 101 M C 0.000 176.286 176.300 -0.024 0.000 1.140 101 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 101 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 102 D N -0.355 120.031 120.400 -0.024 0.000 2.501 102 D HA 0.409 5.022 4.640 -0.045 0.000 0.224 102 D C 0.478 176.756 176.300 -0.036 0.000 1.202 102 D CA 0.284 54.263 54.000 -0.034 0.000 0.829 102 D CB 0.607 41.392 40.800 -0.027 0.000 1.023 102 D HN 0.104 8.464 8.370 -0.017 0.000 0.499 103 S N -0.098 115.584 115.700 -0.029 0.000 2.442 103 S HA -0.213 4.242 4.470 -0.024 0.000 0.236 103 S C 0.763 175.334 174.600 -0.047 0.000 1.007 103 S CA 2.734 60.916 58.200 -0.030 0.000 0.965 103 S CB -0.255 62.932 63.200 -0.022 0.000 0.773 103 S HN 0.062 8.301 8.310 -0.024 0.057 0.504 104 E N -1.941 118.227 120.200 -0.053 0.000 2.047 104 E HA -0.190 4.124 4.350 -0.061 0.000 0.191 104 E C 1.090 177.629 176.600 -0.101 0.000 0.987 104 E CA 1.976 58.336 56.400 -0.066 0.000 0.799 104 E CB 0.277 29.945 29.700 -0.054 0.000 0.752 104 E HN 0.167 8.444 8.360 -0.045 0.056 0.449 105 T N -4.692 109.787 114.554 -0.126 0.000 3.035 105 T HA -0.087 4.140 4.350 -0.205 0.000 0.259 105 T C 1.061 175.613 174.700 -0.247 0.000 1.078 105 T CA 0.728 62.699 62.100 -0.216 0.000 1.132 105 T CB 0.992 69.692 68.868 -0.279 0.000 0.900 105 T HN -0.898 7.174 8.240 -0.103 0.106 0.480 106 L N 4.056 125.195 121.223 -0.140 0.000 2.565 106 L HA 0.039 4.356 4.340 -0.037 0.000 0.275 106 L C -1.500 175.332 176.870 -0.063 0.000 1.137 106 L CA -1.058 53.745 54.840 -0.062 0.000 0.915 106 L CB -0.597 41.457 42.059 -0.007 0.000 1.232 106 L HN -0.584 7.582 8.230 -0.108 0.000 0.473 107 P HA 0.098 4.437 4.420 -0.135 0.000 0.276 107 P C -0.823 176.471 177.300 -0.010 0.000 1.243 107 P CA -0.455 62.599 63.100 -0.077 0.000 0.768 107 P CB 0.411 32.060 31.700 -0.085 0.000 0.856 108 E N 4.615 124.800 120.200 -0.026 0.000 2.021 108 E HA -0.134 4.220 4.350 0.007 0.000 0.189 108 E C 0.611 177.217 176.600 0.010 0.000 0.980 108 E CA 1.865 58.263 56.400 -0.004 0.000 0.803 108 E CB -0.159 29.534 29.700 -0.013 0.000 0.766 108 E HN 0.577 8.905 8.360 -0.052 0.000 0.449 109 S N -0.957 114.742 115.700 -0.000 0.000 2.414 109 S HA -0.128 4.352 4.470 0.017 0.000 0.227 109 S C -0.791 173.834 174.600 0.041 0.000 1.022 109 S CA 0.528 58.736 58.200 0.013 0.000 0.958 109 S CB 0.357 63.557 63.200 -0.000 0.000 0.797 109 S HN -0.221 8.077 8.310 -0.020 0.000 0.493 110 E N -0.022 120.205 120.200 0.045 0.000 2.260 110 E HA -0.268 4.147 4.350 0.108 0.000 0.204 110 E C -0.276 176.430 176.600 0.177 0.000 1.319 110 E CA 0.295 56.782 56.400 0.147 0.000 0.679 110 E CB -0.674 29.148 29.700 0.203 0.000 1.158 110 E HN 0.030 8.359 8.360 -0.001 0.030 0.376 111 K N 1.393 121.847 120.400 0.089 0.000 2.029 111 K HA -0.062 4.316 4.320 0.097 0.000 0.205 111 K C -0.336 176.386 176.600 0.203 0.000 1.042 111 K CA 1.553 57.897 56.287 0.094 0.000 0.949 111 K CB 0.434 32.945 32.500 0.017 0.000 0.740 111 K HN -0.148 8.097 8.250 -0.009 0.000 0.442 112 Y N -1.746 118.563 120.300 0.016 0.000 2.872 112 Y HA -0.234 4.328 4.550 0.019 0.000 0.080 112 Y C -1.666 174.247 175.900 0.021 0.000 2.012 112 Y CA 0.312 58.425 58.100 0.022 0.000 1.094 112 Y CB -1.401 37.078 38.460 0.032 0.000 1.753 112 Y HN 0.023 8.217 8.280 -0.144 0.000 0.311 113 N N 3.733 122.477 118.700 0.074 0.000 2.452 113 N HA 0.038 4.809 4.740 0.051 0.000 0.266 113 N C -0.526 175.037 175.510 0.089 0.000 1.209 113 N CA -1.453 51.630 53.050 0.054 0.000 0.929 113 N CB 0.868 39.357 38.487 0.003 0.000 1.063 113 N HN 0.095 8.464 8.380 -0.017 0.000 0.472 114 P HA 0.139 4.626 4.420 0.110 0.000 0.237 114 P C 0.492 177.848 177.300 0.092 0.000 1.178 114 P CA 0.780 63.935 63.100 0.091 0.000 0.766 114 P CB 0.350 32.093 31.700 0.072 0.000 0.876 115 G N 0.746 109.584 108.800 0.063 0.000 2.616 115 G HA2 -0.140 3.857 3.960 0.061 0.000 0.215 115 G HA3 -0.140 3.879 3.960 -0.004 -0.061 0.215 115 G C -0.846 174.098 174.900 0.074 0.000 1.284 115 G CA 1.769 46.895 45.100 0.044 0.000 0.823 115 G HN 0.023 8.532 8.290 0.047 -0.191 0.569 116 P HA -0.226 4.211 4.420 0.029 0.000 0.217 116 P C 1.124 178.539 177.300 0.192 0.000 1.151 116 P CA 1.830 64.974 63.100 0.074 0.000 0.828 116 P CB -0.348 31.360 31.700 0.013 0.000 0.788 117 Q N -1.445 118.456 119.800 0.168 0.000 1.993 117 Q HA -0.395 4.064 4.340 0.199 0.000 0.202 117 Q C 1.710 177.815 176.000 0.174 0.000 0.984 117 Q CA 3.785 59.703 55.803 0.191 0.000 0.837 117 Q CB -0.274 28.597 28.738 0.222 0.000 0.902 117 Q HN -0.479 7.873 8.270 0.136 0.000 0.423 118 D N -1.430 119.068 120.400 0.164 0.000 2.218 118 D HA -0.264 4.435 4.640 0.099 0.000 0.204 118 D C 2.024 178.427 176.300 0.171 0.000 0.976 118 D CA 2.755 56.838 54.000 0.138 0.000 0.853 118 D CB -0.273 40.599 40.800 0.119 0.000 0.939 118 D HN -0.642 7.823 8.370 0.159 0.000 0.481 119 F N -0.676 119.309 119.950 0.060 0.000 2.171 119 F HA -0.313 4.254 4.527 0.068 0.000 0.300 119 F C 0.756 176.603 175.800 0.078 0.000 1.090 119 F CA 3.004 61.045 58.000 0.069 0.000 1.293 119 F CB 0.194 39.236 39.000 0.070 0.000 1.013 119 F HN -0.669 7.704 8.300 0.356 0.141 0.486 120 L N -3.114 118.216 121.223 0.179 0.000 2.005 120 L HA -0.344 4.038 4.340 0.070 0.000 0.207 120 L C 2.270 179.146 176.870 0.011 0.000 1.072 120 L CA 2.574 57.467 54.840 0.088 0.000 0.744 120 L CB -0.102 42.033 42.059 0.126 0.000 0.895 120 L HN -0.648 7.734 8.230 0.260 0.004 0.433 121 L N -5.396 115.844 121.223 0.028 0.000 2.349 121 L HA -0.277 4.058 4.340 -0.008 0.000 0.220 121 L C 1.166 178.005 176.870 -0.051 0.000 1.130 121 L CA 2.095 56.933 54.840 -0.004 0.000 0.791 121 L CB -0.638 41.430 42.059 0.016 0.000 0.918 121 L HN -0.669 7.544 8.230 0.071 0.059 0.444 122 K N -5.254 115.097 120.400 -0.082 0.000 2.404 122 K HA -0.026 4.231 4.320 -0.106 0.000 0.194 122 K C 0.017 176.474 176.600 -0.238 0.000 1.023 122 K CA -0.034 56.174 56.287 -0.131 0.000 1.094 122 K CB 0.153 32.585 32.500 -0.114 0.000 0.841 122 K HN -0.682 7.465 8.250 -0.067 0.063 0.523 123 M N 2.496 121.948 119.600 -0.247 0.000 2.249 123 M HA 0.321 4.386 4.480 -0.692 0.000 0.351 123 M C -1.969 174.110 176.300 -0.368 0.000 1.180 123 M CA -2.360 52.695 55.300 -0.407 0.000 1.127 123 M CB -0.120 32.377 32.600 -0.172 0.000 1.546 123 M HN 0.076 8.080 8.290 -0.161 0.189 0.461 124 P HA -0.004 4.281 4.420 -0.225 0.000 0.271 124 P C -0.124 177.086 177.300 -0.149 0.000 1.220 124 P CA 0.726 63.647 63.100 -0.298 0.000 0.768 124 P CB 0.487 31.991 31.700 -0.327 0.000 0.848 125 G N 0.594 109.341 108.800 -0.087 0.000 2.238 125 G HA2 -0.304 3.640 3.960 -0.026 0.000 0.217 125 G HA3 -0.304 3.769 3.960 -0.012 -0.120 0.217 125 G C -1.060 173.824 174.900 -0.027 0.000 0.996 125 G CA -0.236 44.843 45.100 -0.035 0.000 0.632 125 G HN 0.195 8.429 8.290 -0.093 0.000 0.503 126 V N 3.204 123.091 119.914 -0.045 0.000 2.439 126 V HA -0.074 4.041 4.120 -0.008 0.000 0.282 126 V C -1.777 174.299 176.094 -0.030 0.000 1.039 126 V CA -0.080 62.204 62.300 -0.026 0.000 0.913 126 V CB 0.604 32.415 31.823 -0.021 0.000 0.983 126 V HN -0.528 7.527 8.190 -0.079 0.087 0.460 127 N N 5.334 124.024 118.700 -0.016 0.000 2.321 127 N HA 0.183 4.911 4.740 -0.021 0.000 0.290 127 N C -0.242 175.264 175.510 -0.007 0.000 1.212 127 N CA -0.878 52.162 53.050 -0.016 0.000 0.767 127 N CB 3.549 42.025 38.487 -0.018 0.000 1.494 127 N HN -0.053 8.414 8.380 -0.007 -0.091 0.479 128 A N 1.293 124.107 122.820 -0.010 0.000 1.978 128 A HA -0.288 4.033 4.320 0.002 0.000 0.220 128 A C 1.307 178.886 177.584 -0.008 0.000 1.170 128 A CA 3.615 55.647 52.037 -0.008 0.000 0.636 128 A CB -0.511 18.477 19.000 -0.019 0.000 0.810 128 A HN 0.554 8.695 8.150 -0.014 0.000 0.448 129 K N -3.465 116.928 120.400 -0.012 0.000 2.001 129 K HA -0.324 3.984 4.320 -0.019 0.000 0.208 129 K C 1.394 177.990 176.600 -0.006 0.000 1.048 129 K CA 2.876 59.154 56.287 -0.014 0.000 0.932 129 K CB -0.759 31.731 32.500 -0.016 0.000 0.715 129 K HN 0.279 8.483 8.250 -0.013 0.038 0.437 130 N N -1.765 116.933 118.700 -0.002 0.000 2.422 130 N HA -0.074 4.663 4.740 -0.004 0.000 0.181 130 N C 1.671 177.195 175.510 0.024 0.000 1.080 130 N CA 1.760 54.811 53.050 0.001 0.000 0.893 130 N CB 0.092 38.574 38.487 -0.008 0.000 0.973 130 N HN -0.426 7.951 8.380 -0.005 0.000 0.456 131 C N 2.364 121.684 119.300 0.032 0.000 2.466 131 C HA -0.195 4.306 4.460 0.069 0.000 0.278 131 C C 1.218 176.267 174.990 0.098 0.000 1.288 131 C CA 2.563 61.618 59.018 0.062 0.000 1.722 131 C CB -0.400 27.371 27.740 0.052 0.000 2.017 131 C HN 0.558 8.661 8.230 0.019 0.138 0.488 132 R N 0.446 120.992 120.500 0.076 0.000 2.075 132 R HA -0.219 4.232 4.340 0.186 0.000 0.232 132 R C 2.170 178.555 176.300 0.142 0.000 1.126 132 R CA 2.782 58.949 56.100 0.112 0.000 0.963 132 R CB -1.116 29.197 30.300 0.021 0.000 0.858 132 R HN -0.090 8.204 8.270 0.039 0.000 0.435 133 S N 0.741 116.487 115.700 0.077 0.000 2.370 133 S HA -0.346 4.188 4.470 0.106 0.000 0.226 133 S C 1.777 176.514 174.600 0.229 0.000 1.033 133 S CA 3.256 61.525 58.200 0.116 0.000 1.011 133 S CB -0.035 63.186 63.200 0.034 0.000 0.852 133 S HN -0.682 7.652 8.310 0.039 0.000 0.457 134 L N 1.890 123.199 121.223 0.144 0.000 2.046 134 L HA -0.309 4.099 4.340 0.112 0.000 0.208 134 L C 1.226 178.230 176.870 0.223 0.000 1.077 134 L CA 3.042 57.971 54.840 0.149 0.000 0.747 134 L CB 0.056 42.179 42.059 0.106 0.000 0.896 134 L HN -0.240 7.859 8.230 0.099 0.191 0.432 135 M N -3.416 116.330 119.600 0.243 0.000 2.279 135 M HA -0.470 4.119 4.480 0.183 0.000 0.264 135 M C 1.033 177.474 176.300 0.234 0.000 1.062 135 M CA 3.311 58.758 55.300 0.246 0.000 1.099 135 M CB 0.055 32.840 32.600 0.307 0.000 1.394 135 M HN -0.190 8.028 8.290 0.227 0.208 0.426 136 H N -6.729 112.432 119.070 0.151 0.000 2.563 136 H HA -0.013 4.583 4.556 0.066 0.000 0.264 136 H C 0.850 176.202 175.328 0.040 0.000 0.957 136 H CA 1.044 57.147 56.048 0.092 0.000 1.173 136 H CB 0.976 30.782 29.762 0.075 0.000 1.420 136 H HN -0.678 7.757 8.280 0.488 0.137 0.551 137 H N -2.924 116.238 119.070 0.153 0.000 2.654 137 H HA 0.089 4.699 4.556 0.089 0.000 0.264 137 H C -0.129 175.242 175.328 0.073 0.000 0.954 137 H CA 1.375 57.481 56.048 0.097 0.000 1.199 137 H CB 2.439 32.251 29.762 0.084 0.000 1.446 137 H HN -0.417 7.928 8.280 0.411 0.181 0.516 138 V N -0.942 119.083 119.914 0.185 0.000 2.823 138 V HA 0.176 4.362 4.120 0.112 0.000 0.312 138 V C -1.285 174.856 176.094 0.079 0.000 1.072 138 V CA -1.859 60.516 62.300 0.124 0.000 0.937 138 V CB 2.801 34.702 31.823 0.130 0.000 1.013 138 V HN -0.066 8.244 8.190 0.201 0.000 0.430 139 K N 5.574 126.007 120.400 0.054 0.000 1.995 139 K HA -0.197 4.127 4.320 0.008 0.000 0.207 139 K C -0.478 176.142 176.600 0.033 0.000 1.041 139 K CA 2.122 58.424 56.287 0.026 0.000 0.942 139 K CB 0.724 33.232 32.500 0.014 0.000 0.731 139 K HN 0.385 8.669 8.250 0.058 0.000 0.439 140 N N -5.376 113.351 118.700 0.044 0.000 3.526 140 N HA 0.074 4.860 4.740 0.076 0.000 0.328 140 N C -0.148 175.407 175.510 0.076 0.000 1.601 140 N CA -0.590 52.492 53.050 0.055 0.000 0.834 140 N CB 1.163 39.659 38.487 0.015 0.000 1.983 140 N HN -0.707 7.699 8.380 0.045 0.000 0.579 141 I N -0.476 120.148 120.570 0.091 0.000 2.143 141 I HA -0.567 3.704 4.170 0.167 0.000 0.245 141 I C 1.522 177.680 176.117 0.068 0.000 1.068 141 I CA 3.941 65.311 61.300 0.116 0.000 1.326 141 I CB -0.155 37.915 38.000 0.116 0.000 1.028 141 I HN 0.390 8.643 8.210 0.072 0.000 0.412 142 A N -2.027 120.818 122.820 0.041 0.000 1.908 142 A HA -0.353 3.978 4.320 0.019 0.000 0.218 142 A C 2.426 180.030 177.584 0.034 0.000 1.181 142 A CA 3.207 55.260 52.037 0.026 0.000 0.627 142 A CB -0.959 18.050 19.000 0.015 0.000 0.818 142 A HN 0.317 8.477 8.150 0.033 0.009 0.445 143 E N -2.215 118.013 120.200 0.045 0.000 2.107 143 E HA -0.218 4.162 4.350 0.051 0.000 0.191 143 E C 2.383 179.026 176.600 0.071 0.000 0.982 143 E CA 1.965 58.398 56.400 0.055 0.000 0.809 143 E CB -0.333 29.402 29.700 0.058 0.000 0.756 143 E HN -0.585 7.802 8.360 0.045 0.000 0.459 144 L N 0.137 121.407 121.223 0.079 0.000 2.017 144 L HA -0.328 4.073 4.340 0.101 0.000 0.208 144 L C 1.006 177.921 176.870 0.075 0.000 1.073 144 L CA 2.593 57.488 54.840 0.091 0.000 0.745 144 L CB -0.399 41.725 42.059 0.109 0.000 0.894 144 L HN -0.231 7.976 8.230 0.078 0.070 0.432 145 A N -4.046 118.798 122.820 0.039 0.000 2.167 145 A HA -0.114 4.184 4.320 -0.037 0.000 0.214 145 A C 0.564 178.154 177.584 0.009 0.000 1.151 145 A CA 1.479 53.505 52.037 -0.018 0.000 0.735 145 A CB 0.392 19.349 19.000 -0.071 0.000 0.802 145 A HN 0.116 8.186 8.150 0.043 0.106 0.467 146 A N -2.865 119.981 122.820 0.044 0.000 2.021 146 A HA 0.082 4.433 4.320 0.051 0.000 0.216 146 A C 0.465 178.104 177.584 0.092 0.000 1.163 146 A CA 0.690 52.762 52.037 0.058 0.000 0.676 146 A CB 0.140 19.169 19.000 0.048 0.000 0.818 146 A HN -0.654 7.349 8.150 0.047 0.175 0.453 147 L N -1.411 119.875 121.223 0.104 0.000 2.466 147 L HA -0.004 4.398 4.340 0.103 0.000 0.257 147 L C -1.141 175.839 176.870 0.183 0.000 1.189 147 L CA -0.343 54.570 54.840 0.121 0.000 0.813 147 L CB 0.776 42.900 42.059 0.109 0.000 1.118 147 L HN -0.520 7.665 8.230 0.093 0.101 0.471 148 S N -0.645 115.152 115.700 0.161 0.000 2.758 148 S HA 0.191 4.882 4.470 0.369 0.000 0.292 148 S C 0.658 175.329 174.600 0.118 0.000 1.131 148 S CA -1.107 57.209 58.200 0.194 0.000 0.997 148 S CB 1.790 65.040 63.200 0.085 0.000 1.111 148 S HN -0.253 8.124 8.310 0.111 0.000 0.552 149 Q N 0.931 120.667 119.800 -0.106 0.000 2.224 149 Q HA -0.269 4.054 4.340 -0.029 0.000 0.203 149 Q C 1.818 177.731 176.000 -0.146 0.000 0.970 149 Q CA 3.615 59.272 55.803 -0.244 0.000 0.865 149 Q CB -0.141 28.113 28.738 -0.806 0.000 0.922 149 Q HN 0.665 8.750 8.270 -0.307 0.000 0.445 150 D N -1.419 118.903 120.400 -0.130 0.000 2.097 150 D HA -0.269 4.316 4.640 -0.092 0.000 0.195 150 D C 2.020 178.296 176.300 -0.040 0.000 0.989 150 D CA 3.840 57.792 54.000 -0.080 0.000 0.827 150 D CB -0.123 40.641 40.800 -0.061 0.000 0.966 150 D HN 0.307 8.556 8.370 -0.147 0.033 0.456 151 E N -0.146 120.047 120.200 -0.011 0.000 2.072 151 E HA -0.238 4.112 4.350 -0.001 0.000 0.191 151 E C 2.768 179.356 176.600 -0.020 0.000 0.985 151 E CA 2.430 58.831 56.400 0.003 0.000 0.801 151 E CB -0.293 29.432 29.700 0.041 0.000 0.750 151 E HN -0.750 7.527 8.360 -0.001 0.082 0.452 152 L N -1.545 119.678 121.223 -0.000 0.000 2.046 152 L HA -0.443 3.890 4.340 -0.012 0.000 0.208 152 L C 2.250 179.100 176.870 -0.033 0.000 1.077 152 L CA 3.388 58.226 54.840 -0.002 0.000 0.747 152 L CB -0.675 41.413 42.059 0.047 0.000 0.896 152 L HN 0.140 8.317 8.230 0.019 0.064 0.432 153 T N 1.033 115.563 114.554 -0.041 0.000 2.867 153 T HA -0.300 4.027 4.350 -0.038 0.000 0.268 153 T C 2.528 177.197 174.700 -0.052 0.000 1.057 153 T CA 4.257 66.330 62.100 -0.045 0.000 1.136 153 T CB -0.228 68.609 68.868 -0.051 0.000 0.874 153 T HN 0.308 8.522 8.240 -0.044 0.000 0.466 154 S N 1.877 117.542 115.700 -0.058 0.000 2.428 154 S HA -0.213 4.229 4.470 -0.046 0.000 0.230 154 S C 0.812 175.339 174.600 -0.122 0.000 1.014 154 S CA 3.410 61.572 58.200 -0.064 0.000 0.957 154 S CB -0.007 63.167 63.200 -0.043 0.000 0.784 154 S HN -0.541 7.621 8.310 -0.053 0.115 0.499 155 I N -0.270 120.194 120.570 -0.177 0.000 2.270 155 I HA -0.341 3.561 4.170 -0.448 0.000 0.239 155 I C 1.047 177.077 176.117 -0.146 0.000 1.080 155 I CA 2.659 63.785 61.300 -0.291 0.000 1.383 155 I CB 0.578 38.385 38.000 -0.323 0.000 1.097 155 I HN -0.509 7.499 8.210 -0.133 0.122 0.420 156 L N -5.488 115.683 121.223 -0.087 0.000 2.109 156 L HA -0.235 4.078 4.340 -0.044 0.000 0.207 156 L C 1.141 177.987 176.870 -0.040 0.000 1.086 156 L CA 1.264 56.075 54.840 -0.048 0.000 0.760 156 L CB 0.358 42.401 42.059 -0.026 0.000 0.910 156 L HN 0.193 8.265 8.230 -0.081 0.110 0.437 157 G N -4.573 104.202 108.800 -0.043 0.000 2.176 157 G HA2 -0.343 3.698 3.960 -0.034 0.000 0.253 157 G HA3 -0.343 3.599 3.960 -0.029 0.000 0.253 157 G C -1.243 173.641 174.900 -0.026 0.000 0.979 157 G CA 0.048 45.128 45.100 -0.033 0.000 0.641 157 G HN 0.003 8.153 8.290 -0.051 0.110 0.530 158 N N -0.259 118.426 118.700 -0.025 0.000 2.410 158 N HA 0.182 4.909 4.740 -0.021 0.000 0.287 158 N C -0.925 174.572 175.510 -0.021 0.000 1.044 158 N CA -0.939 52.099 53.050 -0.021 0.000 0.881 158 N CB 1.976 40.453 38.487 -0.017 0.000 1.405 158 N HN -0.446 7.855 8.380 -0.027 0.063 0.490 159 A N 4.928 127.733 122.820 -0.024 0.000 2.070 159 A HA -0.228 4.071 4.320 -0.035 0.000 0.220 159 A C 1.329 178.903 177.584 -0.015 0.000 1.159 159 A CA 2.903 54.924 52.037 -0.027 0.000 0.656 159 A CB -0.365 18.616 19.000 -0.032 0.000 0.800 159 A HN 0.801 8.937 8.150 -0.024 0.000 0.453 160 A N -0.838 121.976 122.820 -0.011 0.000 1.845 160 A HA -0.236 4.083 4.320 -0.002 0.000 0.215 160 A C 1.648 179.233 177.584 0.003 0.000 1.195 160 A CA 2.950 54.984 52.037 -0.004 0.000 0.616 160 A CB -1.046 17.949 19.000 -0.008 0.000 0.832 160 A HN 0.490 8.587 8.150 -0.014 0.045 0.443 161 N N -1.768 116.931 118.700 -0.001 0.000 2.166 161 N HA -0.307 4.433 4.740 -0.001 0.000 0.186 161 N C 2.188 177.713 175.510 0.024 0.000 1.019 161 N CA 2.934 55.986 53.050 0.004 0.000 0.856 161 N CB -0.165 38.319 38.487 -0.004 0.000 0.993 161 N HN 0.091 8.467 8.380 -0.007 0.000 0.426 162 A N 0.257 123.089 122.820 0.020 0.000 1.898 162 A HA -0.328 4.025 4.320 0.054 0.000 0.216 162 A C 1.362 178.994 177.584 0.080 0.000 1.181 162 A CA 3.313 55.372 52.037 0.036 0.000 0.620 162 A CB -0.584 18.412 19.000 -0.007 0.000 0.819 162 A HN 0.195 8.255 8.150 0.003 0.092 0.442 163 K N -1.337 119.096 120.400 0.055 0.000 2.116 163 K HA -0.290 4.102 4.320 0.119 0.000 0.203 163 K C 2.232 178.920 176.600 0.147 0.000 1.052 163 K CA 3.101 59.444 56.287 0.094 0.000 0.952 163 K CB -0.098 32.425 32.500 0.038 0.000 0.729 163 K HN 0.044 8.208 8.250 0.026 0.101 0.446 164 Q N -0.746 119.109 119.800 0.092 0.000 2.084 164 Q HA -0.320 4.071 4.340 0.084 0.000 0.202 164 Q C 2.781 178.855 176.000 0.124 0.000 0.978 164 Q CA 3.091 58.941 55.803 0.079 0.000 0.844 164 Q CB 0.031 28.781 28.738 0.020 0.000 0.898 164 Q HN -0.276 8.031 8.270 0.060 0.000 0.426 165 L N 0.469 121.772 121.223 0.134 0.000 2.044 165 L HA -0.170 4.371 4.340 0.182 -0.092 0.205 165 L C 1.584 178.606 176.870 0.252 0.000 1.075 165 L CA 2.191 57.138 54.840 0.179 0.000 0.747 165 L CB -0.322 41.816 42.059 0.133 0.000 0.903 165 L HN -0.249 8.046 8.230 0.108 0.000 0.435 166 Y N 0.220 120.595 120.300 0.124 0.000 2.165 166 Y HA -0.552 4.113 4.550 0.193 0.000 0.286 166 Y C 1.566 177.595 175.900 0.214 0.000 1.155 166 Y CA 3.921 62.118 58.100 0.163 0.000 1.164 166 Y CB -0.168 38.348 38.460 0.093 0.000 0.978 166 Y HN 0.418 8.781 8.280 0.325 0.111 0.513 167 D N -0.558 119.975 120.400 0.222 0.000 2.097 167 D HA -0.398 4.264 4.640 0.038 0.000 0.195 167 D C 1.720 178.066 176.300 0.078 0.000 0.989 167 D CA 3.737 57.805 54.000 0.114 0.000 0.827 167 D CB -0.070 40.818 40.800 0.147 0.000 0.966 167 D HN 0.198 8.650 8.370 0.314 0.107 0.456 168 F N -0.072 119.860 119.950 -0.030 0.000 2.216 168 F HA -0.236 4.244 4.527 -0.078 0.000 0.300 168 F C 1.470 177.191 175.800 -0.131 0.000 1.085 168 F CA 2.780 60.738 58.000 -0.070 0.000 1.326 168 F CB 0.187 39.158 39.000 -0.049 0.000 1.027 168 F HN -0.605 7.793 8.300 0.287 0.074 0.497 169 I N -4.135 116.327 120.570 -0.180 0.000 2.439 169 I HA -0.393 3.521 4.170 -0.428 0.000 0.251 169 I C 0.803 176.560 176.117 -0.600 0.000 1.139 169 I CA 2.635 63.704 61.300 -0.385 0.000 1.438 169 I CB 0.130 37.964 38.000 -0.278 0.000 1.085 169 I HN -0.298 7.817 8.210 0.019 0.106 0.427 170 H N -3.293 115.548 119.070 -0.380 0.000 2.506 170 H HA 0.130 4.487 4.556 -0.333 0.000 0.289 170 H C 0.453 175.594 175.328 -0.312 0.000 1.009 170 H CA 1.158 56.989 56.048 -0.363 0.000 1.303 170 H CB 1.393 30.891 29.762 -0.441 0.000 1.453 170 H HN -0.665 7.342 8.280 -0.215 0.144 0.526 171 T N 4.713 119.162 114.554 -0.174 0.000 2.758 171 T HA -0.243 4.210 4.350 -0.112 -0.171 0.281 171 T C -0.311 174.203 174.700 -0.309 0.000 0.963 171 T CA 2.194 64.193 62.100 -0.168 0.000 1.201 171 T CB -0.420 68.397 68.868 -0.086 0.000 0.906 171 T HN -0.001 8.044 8.240 -0.142 0.109 0.528 172 S N 8.168 123.707 115.700 -0.268 0.000 2.563 172 S HA -0.205 3.923 4.470 -0.570 0.000 0.284 172 S C 1.567 175.989 174.600 -0.297 0.000 1.331 172 S CA 1.146 59.138 58.200 -0.346 0.000 1.047 172 S CB 0.513 63.626 63.200 -0.146 0.000 0.859 172 S HN 0.650 9.306 8.310 -0.171 -0.449 0.514 173 F N 2.949 122.865 119.950 -0.055 0.000 2.250 173 F HA -0.272 4.230 4.527 -0.041 0.000 0.301 173 F C 1.046 176.837 175.800 -0.016 0.000 1.077 173 F CA 2.647 60.624 58.000 -0.038 0.000 1.348 173 F CB -0.354 38.623 39.000 -0.037 0.000 1.040 173 F HN 0.389 8.225 8.300 -0.772 0.000 0.509 174 A N -4.223 118.682 122.820 0.142 0.000 2.564 174 A HA 0.317 4.690 4.320 0.089 0.000 0.279 174 A C -0.024 177.584 177.584 0.040 0.000 1.232 174 A CA -0.580 51.511 52.037 0.089 0.000 0.950 174 A CB -0.428 18.627 19.000 0.091 0.000 1.138 174 A HN -0.199 7.979 8.150 0.119 0.043 0.526 175 E N 1.235 121.442 120.200 0.011 0.000 2.008 175 E HA -0.259 4.091 4.350 -0.001 0.000 0.191 175 E C 1.577 178.181 176.600 0.006 0.000 0.986 175 E CA 3.200 59.597 56.400 -0.005 0.000 0.807 175 E CB 0.264 29.944 29.700 -0.034 0.000 0.766 175 E HN -0.202 7.974 8.360 -0.002 0.182 0.450 176 V N -2.416 117.503 119.914 0.009 0.000 3.305 176 V HA -0.227 3.900 4.120 0.012 0.000 0.269 176 V C 0.888 176.995 176.094 0.021 0.000 1.157 176 V CA 2.785 65.094 62.300 0.015 0.000 1.157 176 V CB -0.414 31.421 31.823 0.020 0.000 0.772 176 V HN 0.077 8.269 8.190 0.004 0.000 0.498 177 V N -1.898 118.032 119.914 0.026 0.000 3.041 177 V HA -0.197 3.940 4.120 0.029 0.000 0.260 177 V C 0.452 176.560 176.094 0.023 0.000 1.105 177 V CA 1.572 63.889 62.300 0.029 0.000 1.125 177 V CB 0.010 31.857 31.823 0.041 0.000 0.730 177 V HN -0.371 7.725 8.190 0.026 0.110 0.479 178 S N 1.941 117.653 115.700 0.019 0.000 2.641 178 S HA -0.077 4.402 4.470 0.016 0.000 0.261 178 S C -0.013 174.595 174.600 0.013 0.000 1.257 178 S CA 0.207 58.416 58.200 0.015 0.000 0.983 178 S CB 1.786 64.993 63.200 0.013 0.000 0.990 178 S HN -0.444 7.723 8.310 0.019 0.154 0.572 179 K N -1.016 119.391 120.400 0.011 0.000 2.284 179 K HA 0.071 4.397 4.320 0.011 0.000 0.198 179 K C 0.098 176.703 176.600 0.009 0.000 1.048 179 K CA 0.419 56.712 56.287 0.010 0.000 0.987 179 K CB 0.404 32.910 32.500 0.009 0.000 0.800 179 K HN 0.271 8.527 8.250 0.011 0.000 0.486 180 G N -1.149 107.656 108.800 0.008 0.000 2.321 180 G HA2 -0.110 3.854 3.960 0.007 0.000 0.177 180 G HA3 -0.110 3.854 3.960 0.007 0.000 0.177 180 G C -0.657 174.246 174.900 0.006 0.000 1.072 180 G CA -0.410 44.694 45.100 0.007 0.000 0.768 180 G HN -0.409 7.886 8.290 0.008 0.000 0.481 181 K N 0.286 120.690 120.400 0.006 0.000 2.044 181 K HA -0.079 4.244 4.320 0.005 0.000 0.204 181 K C 0.254 176.857 176.600 0.005 0.000 1.049 181 K CA 0.309 56.600 56.287 0.006 0.000 0.945 181 K CB 0.324 32.828 32.500 0.006 0.000 0.724 181 K HN -0.066 8.188 8.250 0.007 0.000 0.440 182 G N -0.992 107.811 108.800 0.005 0.000 2.652 182 G HA2 -0.356 3.607 3.960 0.004 0.000 0.318 182 G HA3 -0.356 3.606 3.960 0.004 0.000 0.318 182 G C -0.199 174.704 174.900 0.004 0.000 1.295 182 G CA 1.200 46.303 45.100 0.004 0.000 0.999 182 G HN -0.223 8.070 8.290 0.006 0.000 0.548 183 K N 0.727 121.129 120.400 0.003 0.000 2.325 183 K HA 0.049 4.371 4.320 0.004 0.000 0.203 183 K C -0.088 176.514 176.600 0.003 0.000 1.128 183 K CA -0.019 56.270 56.287 0.003 0.000 0.931 183 K CB 1.553 34.055 32.500 0.003 0.000 1.125 183 K HN 0.224 8.475 8.250 0.003 0.000 0.487 184 K N 0.000 120.402 120.400 0.003 0.000 2.780 184 K HA 0.000 4.322 4.320 0.003 0.000 0.191 184 K CA 0.000 56.289 56.287 0.003 0.000 0.838 184 K CB 0.000 32.501 32.500 0.002 0.000 1.064 184 K HN 0.000 8.252 8.250 0.003 0.000 0.543