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 1iie_14_A DATA FIRST_RESID 118 DATA SEQUENCE YGNMTEDHVM HLLQNADPLK VYPPLKGSFP ENLRHLKNTM ETIDWKVFES DATA SEQUENCE WMHHWLLFEM SRHSLEQKPT DAPPK 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 118 Y HA 0.000 4.552 4.550 0.003 0.000 0.000 118 Y C 0.000 175.868 175.900 -0.053 0.000 0.000 118 Y CA 0.000 58.078 58.100 -0.037 0.000 0.000 118 Y CB 0.000 38.413 38.460 -0.078 0.000 0.000 119 G N 3.696 112.542 108.800 0.077 0.000 2.617 119 G HA2 0.064 4.249 3.960 0.053 0.000 0.305 119 G HA3 0.064 4.038 3.960 0.023 0.000 0.305 119 G C -3.086 171.825 174.900 0.018 0.000 1.436 119 G CA 0.078 45.203 45.100 0.042 0.000 1.036 119 G HN -0.203 8.103 8.290 0.026 0.000 0.589 120 N N 1.435 120.146 118.700 0.019 0.000 3.204 120 N HA 0.277 5.016 4.740 -0.002 0.000 0.285 120 N C 0.887 176.398 175.510 0.003 0.000 1.536 120 N CA -1.066 51.988 53.050 0.007 0.000 0.832 120 N CB 2.618 41.113 38.487 0.013 0.000 1.645 120 N HN 0.211 8.893 8.380 0.025 -0.287 0.586 121 M N 0.779 120.378 119.600 -0.002 0.000 2.374 121 M HA -0.146 4.336 4.480 0.003 0.000 0.264 121 M C 0.675 176.988 176.300 0.021 0.000 1.067 121 M CA 2.930 58.232 55.300 0.002 0.000 1.103 121 M CB -0.455 32.139 32.600 -0.010 0.000 1.402 121 M HN 0.449 8.734 8.290 -0.008 0.000 0.444 122 T N 1.395 115.959 114.554 0.016 0.000 2.778 122 T HA -0.394 3.992 4.350 0.060 0.000 0.269 122 T C 1.811 176.546 174.700 0.059 0.000 1.050 122 T CA 4.430 66.559 62.100 0.048 0.000 1.137 122 T CB -0.782 68.109 68.868 0.038 0.000 0.860 122 T HN 0.252 8.458 8.240 0.005 0.037 0.468 123 E N 0.900 121.108 120.200 0.013 0.000 2.110 123 E HA -0.321 3.996 4.350 -0.056 0.000 0.193 123 E C 2.278 178.835 176.600 -0.071 0.000 0.988 123 E CA 3.099 59.473 56.400 -0.044 0.000 0.804 123 E CB -0.374 29.293 29.700 -0.055 0.000 0.745 123 E HN -0.668 7.672 8.360 0.011 0.027 0.458 124 D N -1.467 118.919 120.400 -0.024 0.000 2.224 124 D HA -0.119 4.462 4.640 -0.098 0.000 0.205 124 D C 2.113 178.442 176.300 0.049 0.000 0.965 124 D CA 3.028 57.013 54.000 -0.025 0.000 0.852 124 D CB -0.200 40.604 40.800 0.007 0.000 0.947 124 D HN -0.316 7.961 8.370 0.001 0.094 0.494 125 H N 0.358 119.418 119.070 -0.017 0.000 2.497 125 H HA -0.039 4.545 4.556 0.046 0.000 0.282 125 H C 1.720 177.044 175.328 -0.007 0.000 1.003 125 H CA 2.814 58.867 56.048 0.009 0.000 1.307 125 H CB 0.575 30.335 29.762 -0.004 0.000 1.437 125 H HN -0.575 7.660 8.280 0.167 0.145 0.544 126 V N 0.927 120.871 119.914 0.049 0.000 2.599 126 V HA -0.273 3.850 4.120 0.004 0.000 0.245 126 V C 1.151 177.180 176.094 -0.109 0.000 1.046 126 V CA 2.828 65.119 62.300 -0.015 0.000 1.065 126 V CB -0.019 31.803 31.823 -0.001 0.000 0.703 126 V HN 0.565 8.561 8.190 0.064 0.233 0.464 127 M N -0.104 119.375 119.600 -0.201 0.000 2.175 127 M HA -0.418 3.664 4.480 -0.663 0.000 0.264 127 M C 1.384 177.567 176.300 -0.195 0.000 1.063 127 M CA 3.959 59.006 55.300 -0.423 0.000 1.119 127 M CB -0.229 32.066 32.600 -0.508 0.000 1.377 127 M HN 0.595 8.666 8.290 -0.152 0.127 0.415 128 H N 0.013 118.956 119.070 -0.212 0.000 2.395 128 H HA -0.210 4.389 4.556 -0.136 -0.124 0.299 128 H C 2.104 177.345 175.328 -0.146 0.000 1.070 128 H CA 2.155 58.103 56.048 -0.167 0.000 1.356 128 H CB 0.515 30.164 29.762 -0.188 0.000 1.401 128 H HN -0.543 7.719 8.280 -0.014 0.009 0.524 129 L N -2.625 118.581 121.223 -0.028 0.000 2.275 129 L HA -0.257 4.016 4.340 -0.112 0.000 0.215 129 L C 1.847 178.717 176.870 -0.000 0.000 1.119 129 L CA 2.400 57.201 54.840 -0.065 0.000 0.790 129 L CB -0.573 41.441 42.059 -0.076 0.000 0.919 129 L HN -0.565 7.527 8.230 -0.056 0.104 0.443 130 L N -3.615 117.618 121.223 0.017 0.000 2.408 130 L HA -0.111 4.268 4.340 0.065 0.000 0.215 130 L C 2.004 178.930 176.870 0.094 0.000 1.081 130 L CA 1.792 56.674 54.840 0.070 0.000 0.840 130 L CB -0.203 41.931 42.059 0.124 0.000 1.002 130 L HN -0.440 7.613 8.230 -0.016 0.167 0.468 131 Q N -1.365 118.481 119.800 0.076 0.000 2.472 131 Q HA -0.186 4.211 4.340 0.096 0.000 0.208 131 Q C 1.309 177.360 176.000 0.084 0.000 0.958 131 Q CA 2.564 58.413 55.803 0.076 0.000 0.932 131 Q CB -0.045 28.695 28.738 0.003 0.000 1.007 131 Q HN 0.233 8.326 8.270 0.046 0.205 0.508 132 N N -2.089 116.667 118.700 0.092 0.000 2.407 132 N HA 0.032 4.813 4.740 0.070 0.000 0.182 132 N C 0.277 175.809 175.510 0.037 0.000 1.079 132 N CA 1.035 54.125 53.050 0.067 0.000 0.882 132 N CB 0.736 39.253 38.487 0.049 0.000 1.106 132 N HN -0.528 7.839 8.380 0.086 0.065 0.461 133 A N -1.791 121.051 122.820 0.036 0.000 2.016 133 A HA 0.018 4.350 4.320 0.019 0.000 0.217 133 A C -0.260 177.342 177.584 0.031 0.000 1.162 133 A CA 1.417 53.470 52.037 0.028 0.000 0.662 133 A CB 0.725 19.743 19.000 0.029 0.000 0.812 133 A HN -0.336 7.840 8.150 0.043 0.000 0.450 134 D N -2.983 117.441 120.400 0.041 0.000 2.696 134 D HA 0.322 4.978 4.640 0.026 0.000 0.251 134 D C -1.879 174.443 176.300 0.036 0.000 1.188 134 D CA -2.354 51.667 54.000 0.035 0.000 0.876 134 D CB 1.670 42.492 40.800 0.037 0.000 1.334 134 D HN -0.640 7.740 8.370 0.052 0.021 0.540 135 P HA 0.032 4.467 4.420 0.025 0.000 0.245 135 P C -1.048 176.262 177.300 0.017 0.000 1.212 135 P CA 1.055 64.168 63.100 0.021 0.000 0.774 135 P CB 0.601 32.310 31.700 0.015 0.000 0.999 136 L N -2.909 118.322 121.223 0.014 0.000 3.202 136 L HA 0.218 4.559 4.340 0.001 0.000 0.278 136 L C -0.978 175.885 176.870 -0.012 0.000 1.268 136 L CA -0.952 53.889 54.840 0.001 0.000 1.034 136 L CB -0.078 41.978 42.059 -0.005 0.000 1.407 136 L HN -0.584 7.577 8.230 0.016 0.079 0.581 137 K N 2.034 122.443 120.400 0.014 0.000 2.248 137 K HA 0.135 4.393 4.320 -0.103 0.000 0.281 137 K C -0.824 175.779 176.600 0.005 0.000 1.054 137 K CA -1.462 54.819 56.287 -0.010 0.000 0.903 137 K CB 0.127 32.700 32.500 0.121 0.000 1.077 137 K HN -0.659 7.555 8.250 0.039 0.059 0.474 138 V N 3.209 123.006 119.914 -0.195 0.000 2.769 138 V HA 0.227 4.416 4.120 0.115 0.000 0.312 138 V C -0.894 174.980 176.094 -0.368 0.000 1.061 138 V CA -1.032 61.211 62.300 -0.094 0.000 0.931 138 V CB 2.431 34.209 31.823 -0.075 0.000 1.010 138 V HN 0.264 8.267 8.190 -0.311 0.000 0.433 139 Y N 5.040 125.297 120.300 -0.071 0.000 2.787 139 Y HA 0.283 4.768 4.550 -0.108 0.000 0.352 139 Y C -2.049 173.802 175.900 -0.082 0.000 1.027 139 Y CA -3.480 54.564 58.100 -0.094 0.000 1.219 139 Y CB 0.065 38.459 38.460 -0.109 0.000 1.110 139 Y HN -0.023 8.439 8.280 0.303 0.000 0.614 140 P HA 0.060 4.488 4.420 0.014 0.000 0.267 140 P C -2.149 175.096 177.300 -0.092 0.000 1.200 140 P CA -1.166 61.925 63.100 -0.016 0.000 0.772 140 P CB -0.097 31.625 31.700 0.036 0.000 0.855 141 P HA -0.016 4.366 4.420 -0.064 0.000 0.268 141 P C -1.069 176.110 177.300 -0.202 0.000 1.282 141 P CA -0.042 63.001 63.100 -0.095 0.000 0.880 141 P CB -0.211 31.462 31.700 -0.046 0.000 0.971 142 L N 4.297 125.402 121.223 -0.196 0.000 2.466 142 L HA 0.001 4.056 4.340 -0.431 0.027 0.248 142 L C -0.253 176.573 176.870 -0.074 0.000 1.240 142 L CA -0.662 54.040 54.840 -0.230 0.000 1.180 142 L CB -1.853 40.124 42.059 -0.136 0.000 1.413 142 L HN -0.134 8.024 8.230 -0.120 0.000 0.406 143 K N -0.272 120.094 120.400 -0.057 0.000 2.400 143 K HA 0.029 4.351 4.320 0.004 0.000 0.194 143 K C 1.090 177.703 176.600 0.021 0.000 1.033 143 K CA -0.131 56.153 56.287 -0.005 0.000 1.021 143 K CB 0.003 32.500 32.500 -0.004 0.000 0.808 143 K HN -0.282 7.874 8.250 -0.085 0.042 0.505 144 G N 1.039 109.855 108.800 0.026 0.000 2.806 144 G HA2 -0.198 3.790 3.960 0.046 0.000 0.214 144 G HA3 -0.198 3.842 3.960 0.062 -0.042 0.214 144 G C -0.675 174.261 174.900 0.061 0.000 1.331 144 G CA 0.581 45.711 45.100 0.050 0.000 0.807 144 G HN -0.188 8.100 8.290 0.005 0.005 0.644 145 S N -2.142 113.606 115.700 0.080 0.000 2.578 145 S HA 0.039 4.583 4.470 0.123 0.000 0.272 145 S C -0.735 173.974 174.600 0.181 0.000 1.145 145 S CA -1.150 57.121 58.200 0.118 0.000 0.835 145 S CB 2.100 65.356 63.200 0.093 0.000 1.104 145 S HN -0.784 7.721 8.310 0.076 -0.150 0.458 146 F N 5.140 125.114 119.950 0.041 0.000 2.115 146 F HA -0.179 4.376 4.527 0.047 0.000 0.300 146 F C -0.771 175.067 175.800 0.063 0.000 1.092 146 F CA 4.026 62.054 58.000 0.047 0.000 1.245 146 F CB -1.844 37.181 39.000 0.041 0.000 0.995 146 F HN 0.604 9.105 8.300 0.336 0.000 0.481 147 P HA -0.128 4.063 4.420 -0.382 0.000 0.227 147 P C 0.976 178.224 177.300 -0.087 0.000 1.161 147 P CA 1.762 64.745 63.100 -0.195 0.000 0.788 147 P CB -0.511 31.141 31.700 -0.081 0.000 0.822 148 E N 0.095 120.289 120.200 -0.011 0.000 2.102 148 E HA -0.189 4.157 4.350 -0.006 0.000 0.190 148 E C 2.451 179.087 176.600 0.060 0.000 0.971 148 E CA 2.794 59.205 56.400 0.019 0.000 0.821 148 E CB -0.116 29.612 29.700 0.046 0.000 0.777 148 E HN -0.070 8.139 8.360 0.025 0.166 0.460 149 N N 0.354 119.096 118.700 0.070 0.000 2.223 149 N HA -0.223 4.528 4.740 0.018 0.000 0.185 149 N C 2.259 177.853 175.510 0.140 0.000 1.016 149 N CA 3.208 56.309 53.050 0.086 0.000 0.863 149 N CB -0.242 38.332 38.487 0.144 0.000 0.983 149 N HN 0.842 9.127 8.380 0.073 0.139 0.429 150 L N 0.041 121.312 121.223 0.080 0.000 2.068 150 L HA -0.244 4.413 4.340 0.528 0.000 0.204 150 L C 1.458 178.275 176.870 -0.088 0.000 1.076 150 L CA 3.273 58.239 54.840 0.210 0.000 0.753 150 L CB -0.154 41.897 42.059 -0.013 0.000 0.910 150 L HN 0.102 8.113 8.230 -0.023 0.205 0.439 151 R N -2.896 117.499 120.500 -0.176 0.000 2.189 151 R HA -0.323 3.624 4.340 -0.655 0.000 0.223 151 R C 2.466 178.587 176.300 -0.298 0.000 1.092 151 R CA 2.696 58.578 56.100 -0.364 0.000 0.989 151 R CB -0.742 29.443 30.300 -0.192 0.000 0.876 151 R HN -0.539 7.676 8.270 -0.092 0.000 0.457 152 H N 2.111 121.053 119.070 -0.213 0.000 2.307 152 H HA -0.148 4.315 4.556 -0.155 0.000 0.303 152 H C 2.646 177.879 175.328 -0.159 0.000 1.073 152 H CA 3.521 59.480 56.048 -0.149 0.000 1.338 152 H CB 0.337 30.061 29.762 -0.063 0.000 1.389 152 H HN 0.374 8.451 8.280 0.055 0.236 0.503 153 L N -0.902 120.448 121.223 0.210 0.000 2.081 153 L HA -0.468 3.999 4.340 0.211 0.000 0.212 153 L C 2.161 179.042 176.870 0.017 0.000 1.080 153 L CA 3.140 58.099 54.840 0.198 0.000 0.754 153 L CB -0.186 42.117 42.059 0.407 0.000 0.893 153 L HN 0.311 8.552 8.230 0.210 0.115 0.433 154 K N -0.705 119.364 120.400 -0.552 0.000 1.991 154 K HA -0.307 3.519 4.320 -0.825 0.000 0.207 154 K C 1.800 178.046 176.600 -0.590 0.000 1.045 154 K CA 3.029 58.583 56.287 -1.222 0.000 0.937 154 K CB -0.237 30.648 32.500 -2.692 0.000 0.720 154 K HN 0.182 7.843 8.250 -0.648 0.199 0.438 155 N N -3.867 114.538 118.700 -0.493 0.000 2.550 155 N HA -0.093 4.472 4.740 -0.292 0.000 0.186 155 N C 1.028 176.389 175.510 -0.248 0.000 1.110 155 N CA 1.818 54.674 53.050 -0.324 0.000 0.912 155 N CB 0.285 38.585 38.487 -0.311 0.000 0.968 155 N HN 0.414 8.328 8.380 -0.542 0.141 0.448 156 T N -0.604 113.826 114.554 -0.206 0.000 3.238 156 T HA 0.132 4.386 4.350 -0.159 0.000 0.242 156 T C -0.684 173.987 174.700 -0.048 0.000 0.980 156 T CA 0.508 62.529 62.100 -0.132 0.000 1.235 156 T CB 0.887 69.702 68.868 -0.088 0.000 1.069 156 T HN 0.151 8.089 8.240 -0.199 0.183 0.407 157 M N 1.697 121.298 119.600 0.001 0.000 2.081 157 M HA -0.159 4.307 4.480 -0.023 0.000 0.259 157 M C -0.998 175.322 176.300 0.033 0.000 1.274 157 M CA 0.687 55.994 55.300 0.012 0.000 1.103 157 M CB 0.924 33.550 32.600 0.043 0.000 1.349 157 M HN -0.488 7.704 8.290 0.032 0.117 0.435 158 E N -0.516 119.707 120.200 0.039 0.000 2.366 158 E HA -0.112 4.258 4.350 0.033 0.000 0.266 158 E C 1.518 178.199 176.600 0.135 0.000 1.015 158 E CA 1.079 57.513 56.400 0.057 0.000 0.906 158 E CB 0.378 30.100 29.700 0.037 0.000 0.979 158 E HN 0.167 8.534 8.360 0.011 0.000 0.443 159 T N 6.889 121.511 114.554 0.114 0.000 2.760 159 T HA -0.356 4.132 4.350 0.231 0.000 0.269 159 T C 2.006 176.846 174.700 0.234 0.000 1.047 159 T CA 4.713 66.923 62.100 0.184 0.000 1.139 159 T CB -0.055 68.872 68.868 0.099 0.000 0.855 159 T HN 0.466 8.743 8.240 0.063 0.000 0.471 160 I N -1.004 119.654 120.570 0.146 0.000 2.716 160 I HA -0.167 4.071 4.170 0.113 0.000 0.259 160 I C 0.464 176.652 176.117 0.119 0.000 1.172 160 I CA 2.548 63.917 61.300 0.115 0.000 1.478 160 I CB 0.016 38.059 38.000 0.072 0.000 1.104 160 I HN -0.213 8.032 8.210 0.109 0.030 0.439 161 D N 1.232 121.710 120.400 0.131 0.000 2.194 161 D HA -0.200 4.487 4.640 0.078 0.000 0.204 161 D C 1.778 178.202 176.300 0.206 0.000 0.964 161 D CA 4.274 58.340 54.000 0.111 0.000 0.846 161 D CB -0.143 40.687 40.800 0.049 0.000 0.962 161 D HN 0.033 8.312 8.370 0.133 0.171 0.490 162 W N 0.894 122.254 121.300 0.100 0.000 2.418 162 W HA -0.231 4.619 4.660 0.317 0.000 0.292 162 W C 0.781 177.385 176.519 0.141 0.000 1.213 162 W CA 2.538 59.987 57.345 0.173 0.000 1.283 162 W CB 0.960 30.481 29.460 0.101 0.000 1.119 162 W HN 0.934 9.109 8.180 0.381 0.233 0.542 163 K N -0.707 119.735 120.400 0.071 0.000 2.032 163 K HA -0.337 3.929 4.320 -0.089 0.000 0.209 163 K C 2.489 179.034 176.600 -0.093 0.000 1.048 163 K CA 2.964 59.225 56.287 -0.043 0.000 0.927 163 K CB -0.588 31.945 32.500 0.055 0.000 0.712 163 K HN 0.172 8.337 8.250 0.223 0.219 0.441 164 V N -0.584 119.339 119.914 0.016 0.000 2.453 164 V HA -0.348 3.831 4.120 0.097 0.000 0.247 164 V C 2.266 178.456 176.094 0.160 0.000 1.048 164 V CA 3.630 65.986 62.300 0.094 0.000 1.049 164 V CB -0.668 31.227 31.823 0.120 0.000 0.672 164 V HN -0.163 7.957 8.190 0.058 0.104 0.457 165 F N 1.776 121.632 119.950 -0.157 0.000 2.146 165 F HA -0.334 4.156 4.527 -0.062 0.000 0.298 165 F C 1.716 177.320 175.800 -0.327 0.000 1.096 165 F CA 2.437 60.303 58.000 -0.223 0.000 1.275 165 F CB -0.274 38.524 39.000 -0.338 0.000 1.008 165 F HN 0.534 8.687 8.300 0.110 0.213 0.480 166 E N 0.054 119.773 120.200 -0.802 0.000 2.051 166 E HA -0.420 3.327 4.350 -1.005 0.000 0.192 166 E C 2.790 179.202 176.600 -0.315 0.000 0.991 166 E CA 3.361 59.278 56.400 -0.806 0.000 0.799 166 E CB -0.812 28.391 29.700 -0.828 0.000 0.748 166 E HN 0.785 8.535 8.360 -0.809 0.125 0.449 167 S N 0.941 116.520 115.700 -0.203 0.000 2.399 167 S HA -0.269 3.966 4.470 -0.391 0.000 0.231 167 S C 1.853 176.488 174.600 0.059 0.000 1.022 167 S CA 3.367 61.459 58.200 -0.181 0.000 0.983 167 S CB -0.161 63.003 63.200 -0.060 0.000 0.803 167 S HN -0.008 8.174 8.310 -0.214 0.000 0.480 168 W N 3.175 124.504 121.300 0.048 0.000 2.418 168 W HA -0.224 4.663 4.660 0.380 0.000 0.292 168 W C 1.705 178.315 176.519 0.152 0.000 1.213 168 W CA 3.689 61.161 57.345 0.212 0.000 1.283 168 W CB 0.218 29.829 29.460 0.252 0.000 1.119 168 W HN 0.375 8.492 8.180 0.289 0.236 0.542 169 M N -0.954 118.886 119.600 0.399 0.000 2.200 169 M HA -0.523 4.308 4.480 0.585 0.000 0.265 169 M C 1.734 178.213 176.300 0.299 0.000 1.066 169 M CA 4.368 59.850 55.300 0.303 0.000 1.127 169 M CB 0.052 32.515 32.600 -0.227 0.000 1.379 169 M HN 0.616 8.771 8.290 0.120 0.207 0.420 170 H N 0.731 119.786 119.070 -0.025 0.000 2.326 170 H HA -0.372 4.171 4.556 -0.022 0.000 0.301 170 H C 1.830 177.091 175.328 -0.112 0.000 1.081 170 H CA 5.032 61.013 56.048 -0.112 0.000 1.334 170 H CB 0.167 29.752 29.762 -0.295 0.000 1.385 170 H HN 0.797 8.926 8.280 0.096 0.209 0.504 171 H N 0.056 119.133 119.070 0.012 0.000 2.321 171 H HA -0.412 4.008 4.556 -0.227 0.000 0.300 171 H C 2.091 177.290 175.328 -0.216 0.000 1.087 171 H CA 2.893 58.853 56.048 -0.147 0.000 1.319 171 H CB 0.044 29.737 29.762 -0.115 0.000 1.379 171 H HN 0.374 8.494 8.280 -0.065 0.121 0.501 172 W N 0.178 121.280 121.300 -0.330 0.000 2.321 172 W HA -0.455 3.901 4.660 -0.507 0.000 0.306 172 W C 1.483 177.931 176.519 -0.119 0.000 1.217 172 W CA 4.011 61.133 57.345 -0.373 0.000 1.257 172 W CB -0.131 29.105 29.460 -0.373 0.000 1.145 172 W HN 0.492 8.555 8.180 0.009 0.122 0.509 173 L N -0.317 120.853 121.223 -0.087 0.000 1.988 173 L HA -0.408 3.489 4.340 -0.739 0.000 0.207 173 L C 1.765 178.392 176.870 -0.406 0.000 1.071 173 L CA 3.059 57.701 54.840 -0.329 0.000 0.744 173 L CB -0.415 41.646 42.059 0.003 0.000 0.893 173 L HN 0.330 8.477 8.230 0.225 0.218 0.433 174 L N -1.825 119.189 121.223 -0.350 0.000 1.963 174 L HA -0.577 3.575 4.340 -0.313 0.000 0.220 174 L C 1.931 178.622 176.870 -0.298 0.000 1.076 174 L CA 3.505 58.155 54.840 -0.316 0.000 0.772 174 L CB -0.777 41.113 42.059 -0.282 0.000 0.892 174 L HN 0.348 8.237 8.230 -0.393 0.106 0.435 175 F N 0.082 119.807 119.950 -0.375 0.000 2.039 175 F HA -0.595 3.772 4.527 -0.266 0.000 0.296 175 F C 2.351 177.902 175.800 -0.416 0.000 1.119 175 F CA 3.712 61.501 58.000 -0.351 0.000 1.211 175 F CB -0.108 38.672 39.000 -0.366 0.000 0.956 175 F HN 0.047 8.311 8.300 -0.059 0.000 0.496 176 E N -1.790 118.235 120.200 -0.292 0.000 2.153 176 E HA -0.476 3.709 4.350 -0.274 0.000 0.194 176 E C 2.222 178.459 176.600 -0.605 0.000 0.988 176 E CA 2.775 58.934 56.400 -0.401 0.000 0.811 176 E CB -0.073 29.279 29.700 -0.580 0.000 0.746 176 E HN -0.590 7.585 8.360 -0.308 0.000 0.466 177 M N 1.361 120.519 119.600 -0.736 0.000 2.077 177 M HA -0.191 2.654 4.480 -2.725 0.000 0.261 177 M C 1.727 177.463 176.300 -0.940 0.000 1.070 177 M CA 3.065 57.597 55.300 -1.281 0.000 1.125 177 M CB 0.683 32.901 32.600 -0.636 0.000 1.339 177 M HN 0.085 7.911 8.290 -0.586 0.113 0.409 178 S N -1.205 114.173 115.700 -0.536 0.000 2.387 178 S HA -0.360 3.952 4.470 -0.265 0.000 0.230 178 S C 1.867 176.258 174.600 -0.349 0.000 1.035 178 S CA 2.705 60.686 58.200 -0.366 0.000 1.014 178 S CB 0.135 63.125 63.200 -0.349 0.000 0.836 178 S HN 0.350 8.246 8.310 -0.488 0.122 0.466 179 R N -0.306 119.925 120.500 -0.447 0.000 2.092 179 R HA -0.238 3.927 4.340 -0.293 0.000 0.226 179 R C 0.917 177.157 176.300 -0.101 0.000 1.140 179 R CA 1.352 57.267 56.100 -0.308 0.000 0.910 179 R CB 0.405 30.499 30.300 -0.343 0.000 0.822 179 R HN -0.519 7.307 8.270 -0.564 0.105 0.433 180 H N -1.409 117.575 119.070 -0.143 0.000 2.355 180 H HA -0.271 4.241 4.556 -0.074 0.000 0.324 180 H C 1.455 176.740 175.328 -0.071 0.000 1.015 180 H CA 0.121 56.115 56.048 -0.091 0.000 1.101 180 H CB -1.321 28.387 29.762 -0.091 0.000 1.555 180 H HN 0.126 8.319 8.280 -0.145 0.000 0.386 181 S N -2.511 113.219 115.700 0.051 0.000 2.489 181 S HA -0.188 4.283 4.470 0.002 0.000 0.228 181 S C -0.227 174.377 174.600 0.006 0.000 0.995 181 S CA 2.570 60.776 58.200 0.010 0.000 0.934 181 S CB 0.030 63.227 63.200 -0.005 0.000 0.771 181 S HN 0.428 8.764 8.310 0.043 0.000 0.522 182 L N -2.557 118.672 121.223 0.009 0.000 2.624 182 L HA 0.118 4.452 4.340 -0.010 0.000 0.222 182 L C 0.981 177.827 176.870 -0.040 0.000 1.046 182 L CA 0.901 55.737 54.840 -0.008 0.000 0.872 182 L CB -0.028 42.035 42.059 0.007 0.000 1.190 182 L HN -0.203 7.999 8.230 0.029 0.045 0.487 183 E N -3.358 116.796 120.200 -0.076 0.000 2.208 183 E HA -0.188 4.092 4.350 -0.117 0.000 0.193 183 E C 0.106 176.592 176.600 -0.191 0.000 0.988 183 E CA 0.657 56.953 56.400 -0.172 0.000 0.828 183 E CB -0.111 29.382 29.700 -0.346 0.000 0.763 183 E HN -0.170 8.165 8.360 -0.042 0.000 0.478 184 Q N 0.324 120.038 119.800 -0.144 0.000 2.315 184 Q HA -0.204 4.064 4.340 -0.120 0.000 0.289 184 Q C -1.027 174.934 176.000 -0.066 0.000 1.044 184 Q CA 1.047 56.794 55.803 -0.093 0.000 0.920 184 Q CB 0.480 29.200 28.738 -0.030 0.000 1.214 184 Q HN -0.441 7.742 8.270 -0.098 0.029 0.392 185 K N 4.917 125.283 120.400 -0.057 0.000 2.316 185 K HA 0.359 4.657 4.320 -0.037 0.000 0.251 185 K C -1.663 174.921 176.600 -0.028 0.000 0.934 185 K CA -2.722 53.541 56.287 -0.040 0.000 0.802 185 K CB 0.821 33.295 32.500 -0.042 0.000 1.171 185 K HN 0.225 8.439 8.250 -0.059 0.000 0.426 186 P HA 0.102 4.513 4.420 -0.016 0.000 0.277 186 P C -0.836 176.455 177.300 -0.015 0.000 1.240 186 P CA -0.514 62.576 63.100 -0.017 0.000 0.798 186 P CB 0.629 32.320 31.700 -0.014 0.000 0.979 187 T N 0.317 114.864 114.554 -0.012 0.000 2.761 187 T HA -0.067 4.277 4.350 -0.011 0.000 0.296 187 T C 0.236 174.931 174.700 -0.009 0.000 0.934 187 T CA 0.547 62.641 62.100 -0.011 0.000 1.091 187 T CB 0.548 69.410 68.868 -0.009 0.000 0.896 187 T HN 0.067 8.300 8.240 -0.012 0.000 0.515 188 D N 8.327 128.722 120.400 -0.009 0.000 2.895 188 D HA 0.144 4.780 4.640 -0.007 0.000 0.258 188 D C -1.483 174.813 176.300 -0.006 0.000 1.311 188 D CA -0.119 53.876 54.000 -0.007 0.000 0.843 188 D CB 0.650 41.445 40.800 -0.007 0.000 1.055 188 D HN 0.223 8.588 8.370 -0.009 0.000 0.486 189 A N -0.252 122.564 122.820 -0.006 0.000 2.475 189 A HA 0.376 4.693 4.320 -0.004 0.000 0.301 189 A C -2.720 174.861 177.584 -0.004 0.000 1.059 189 A CA -1.603 50.431 52.037 -0.005 0.000 0.710 189 A CB 1.408 20.405 19.000 -0.005 0.000 1.288 189 A HN -0.529 7.541 8.150 -0.006 0.076 0.408 190 P HA 0.313 4.731 4.420 -0.004 0.000 0.274 190 P C -1.719 175.579 177.300 -0.003 0.000 1.256 190 P CA -1.397 61.700 63.100 -0.004 0.000 0.795 190 P CB -0.221 31.477 31.700 -0.003 0.000 1.038 191 P HA 0.100 4.518 4.420 -0.004 0.000 0.235 191 P C -0.764 176.535 177.300 -0.003 0.000 1.765 191 P CA -0.168 62.930 63.100 -0.003 0.000 1.034 191 P CB -1.453 30.245 31.700 -0.003 0.000 1.984 192 K N 0.000 120.398 120.400 -0.003 0.000 2.780 192 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 192 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 192 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 192 K HN 0.000 8.194 8.250 -0.003 0.055 0.543