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 1w4i_1_A DATA FIRST_RESID 125 DATA SEQUENCE GSREVAAMPA ARRLAKELGI DLSKVKGTGP GGVITVEDVK RYAEETAKAT DATA SEQUENCE APAPAPKAVE KA 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 125 G HA2 0.000 nan 3.960 nan 0.000 0.244 125 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 125 G C 0.000 174.899 174.900 -0.001 0.000 0.946 125 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 126 S N 0.857 116.556 115.700 -0.002 0.000 2.701 126 S HA 0.350 4.818 4.470 -0.003 0.000 0.317 126 S C -0.431 174.167 174.600 -0.004 0.000 1.149 126 S CA -0.204 57.995 58.200 -0.003 0.000 1.052 126 S CB 0.058 63.256 63.200 -0.003 0.000 1.257 126 S HN -0.133 8.176 8.310 -0.001 0.000 0.532 127 R N 3.879 124.376 120.500 -0.005 0.000 2.893 127 R HA 0.310 4.646 4.340 -0.006 0.000 0.223 127 R C -0.233 176.062 176.300 -0.009 0.000 1.433 127 R CA -0.512 55.584 56.100 -0.007 0.000 1.063 127 R CB 1.255 31.551 30.300 -0.007 0.000 1.758 127 R HN 0.224 8.491 8.270 -0.005 0.000 0.524 128 E N -0.127 120.066 120.200 -0.013 0.000 2.250 128 E HA 0.105 4.447 4.350 -0.013 0.000 0.265 128 E C -0.046 176.542 176.600 -0.019 0.000 1.033 128 E CA -0.508 55.883 56.400 -0.016 0.000 0.888 128 E CB 0.848 30.537 29.700 -0.018 0.000 1.151 128 E HN 0.007 8.359 8.360 -0.014 0.000 0.412 129 V N -0.715 119.188 119.914 -0.019 0.000 2.994 129 V HA -0.398 3.711 4.120 -0.018 0.000 0.287 129 V C -1.857 174.227 176.094 -0.017 0.000 2.464 129 V CA 0.969 63.257 62.300 -0.021 0.000 2.170 129 V CB 0.587 32.392 31.823 -0.029 0.000 1.557 129 V HN 0.234 8.413 8.190 -0.018 0.000 0.488 130 A N -0.648 122.162 122.820 -0.017 0.000 2.365 130 A HA 0.379 4.693 4.320 -0.011 0.000 0.318 130 A C -2.504 175.071 177.584 -0.014 0.000 1.091 130 A CA -0.884 51.145 52.037 -0.013 0.000 0.763 130 A CB 2.346 21.340 19.000 -0.010 0.000 1.248 130 A HN 0.353 8.491 8.150 -0.020 0.000 0.442 131 A N 1.147 123.961 122.820 -0.010 0.000 2.479 131 A HA 0.715 5.257 4.320 -0.010 -0.228 0.296 131 A C -1.505 176.078 177.584 -0.003 0.000 1.121 131 A CA -1.636 50.396 52.037 -0.008 0.000 0.743 131 A CB 2.990 21.986 19.000 -0.007 0.000 1.323 131 A HN 0.206 8.351 8.150 -0.008 0.000 0.415 132 M N -0.693 118.907 119.600 0.000 0.000 2.288 132 M HA 0.330 4.811 4.480 0.001 0.000 0.334 132 M C -1.536 174.766 176.300 0.004 0.000 1.150 132 M CA -2.221 53.081 55.300 0.002 0.000 1.118 132 M CB 0.506 33.108 32.600 0.004 0.000 1.501 132 M HN 0.322 8.613 8.290 0.001 0.000 0.462 133 P HA -0.260 4.162 4.420 0.004 0.000 0.214 133 P C 0.704 178.008 177.300 0.007 0.000 1.163 133 P CA 3.283 66.386 63.100 0.005 0.000 0.889 133 P CB -0.390 31.312 31.700 0.004 0.000 0.790 134 A N -3.328 119.496 122.820 0.007 0.000 1.972 134 A HA -0.255 4.070 4.320 0.009 0.000 0.219 134 A C 1.859 179.451 177.584 0.013 0.000 1.169 134 A CA 2.707 54.749 52.037 0.009 0.000 0.635 134 A CB -1.047 17.958 19.000 0.009 0.000 0.810 134 A HN 0.194 8.348 8.150 0.007 0.000 0.446 135 A N -1.036 121.792 122.820 0.014 0.000 1.858 135 A HA -0.396 3.938 4.320 0.024 0.000 0.216 135 A C 1.938 179.534 177.584 0.021 0.000 1.190 135 A CA 2.694 54.743 52.037 0.019 0.000 0.617 135 A CB -0.780 18.230 19.000 0.016 0.000 0.827 135 A HN -0.028 8.022 8.150 0.011 0.106 0.443 136 R N -3.289 117.220 120.500 0.014 0.000 2.127 136 R HA -0.437 3.913 4.340 0.016 0.000 0.238 136 R C 2.687 178.997 176.300 0.016 0.000 1.134 136 R CA 3.385 59.493 56.100 0.014 0.000 0.975 136 R CB -0.351 29.954 30.300 0.008 0.000 0.865 136 R HN 0.014 8.290 8.270 0.011 0.000 0.447 137 R N -0.715 119.794 120.500 0.014 0.000 2.070 137 R HA -0.251 4.096 4.340 0.012 0.000 0.233 137 R C 2.476 178.786 176.300 0.016 0.000 1.137 137 R CA 2.942 59.050 56.100 0.013 0.000 0.945 137 R CB -0.388 29.919 30.300 0.010 0.000 0.845 137 R HN -0.650 7.513 8.270 0.013 0.115 0.430 138 L N -1.780 119.455 121.223 0.020 0.000 2.191 138 L HA -0.230 4.121 4.340 0.017 0.000 0.212 138 L C 2.011 178.900 176.870 0.031 0.000 1.103 138 L CA 2.549 57.403 54.840 0.023 0.000 0.769 138 L CB -0.932 41.143 42.059 0.026 0.000 0.908 138 L HN -0.229 8.013 8.230 0.019 0.000 0.438 139 A N -0.532 122.310 122.820 0.036 0.000 1.929 139 A HA -0.217 4.190 4.320 0.064 -0.049 0.216 139 A C 2.410 180.015 177.584 0.034 0.000 1.176 139 A CA 3.315 55.380 52.037 0.047 0.000 0.628 139 A CB -0.648 18.379 19.000 0.046 0.000 0.816 139 A HN 0.085 8.114 8.150 0.032 0.140 0.444 140 K N -3.702 116.713 120.400 0.024 0.000 2.228 140 K HA -0.160 4.172 4.320 0.019 0.000 0.202 140 K C 1.838 178.447 176.600 0.015 0.000 1.051 140 K CA 1.950 58.248 56.287 0.018 0.000 0.960 140 K CB -0.280 32.228 32.500 0.013 0.000 0.743 140 K HN -0.376 7.790 8.250 0.022 0.098 0.458 141 E N -1.815 118.394 120.200 0.015 0.000 2.060 141 E HA -0.089 4.266 4.350 0.009 0.000 0.189 141 E C 1.396 178.002 176.600 0.010 0.000 0.974 141 E CA 1.624 58.030 56.400 0.011 0.000 0.808 141 E CB 0.491 30.196 29.700 0.009 0.000 0.768 141 E HN -0.398 7.857 8.360 0.017 0.115 0.453 142 L N -3.135 118.096 121.223 0.013 0.000 2.509 142 L HA 0.056 4.396 4.340 0.001 0.000 0.222 142 L C 0.337 177.215 176.870 0.013 0.000 1.123 142 L CA 0.403 55.247 54.840 0.008 0.000 0.856 142 L CB 1.127 43.189 42.059 0.005 0.000 0.985 142 L HN 0.053 8.170 8.230 0.018 0.123 0.456 143 G N -0.893 107.922 108.800 0.024 0.000 2.198 143 G HA2 -0.382 3.591 3.960 0.022 0.000 0.257 143 G HA3 -0.382 3.629 3.960 0.030 -0.033 0.257 143 G C -0.475 174.459 174.900 0.056 0.000 1.042 143 G CA 0.215 45.333 45.100 0.031 0.000 0.791 143 G HN -0.380 7.797 8.290 0.024 0.128 0.502 144 I N -0.876 119.742 120.570 0.080 0.000 2.472 144 I HA -0.032 4.257 4.170 0.199 0.000 0.290 144 I C -0.809 175.394 176.117 0.144 0.000 1.016 144 I CA -2.229 59.170 61.300 0.165 0.000 1.348 144 I CB 0.514 38.636 38.000 0.204 0.000 1.417 144 I HN -0.513 7.637 8.210 0.064 0.098 0.521 145 D N 6.552 127.058 120.400 0.177 0.000 2.411 145 D HA 0.143 4.806 4.640 0.039 0.000 0.225 145 D C 1.017 177.290 176.300 -0.045 0.000 1.156 145 D CA -0.281 53.750 54.000 0.051 0.000 0.874 145 D CB -0.037 40.785 40.800 0.036 0.000 1.034 145 D HN 0.317 8.883 8.370 0.327 0.000 0.502 146 L N 4.566 125.772 121.223 -0.028 0.000 2.362 146 L HA -0.293 3.994 4.340 -0.088 0.000 0.219 146 L C 0.925 177.737 176.870 -0.097 0.000 1.134 146 L CA 2.167 56.969 54.840 -0.063 0.000 0.807 146 L CB -0.691 41.355 42.059 -0.022 0.000 0.927 146 L HN 0.258 8.490 8.230 0.003 0.000 0.447 147 S N -0.604 115.048 115.700 -0.080 0.000 2.474 147 S HA -0.169 4.263 4.470 -0.062 0.000 0.235 147 S C 0.682 175.213 174.600 -0.114 0.000 0.997 147 S CA 2.417 60.571 58.200 -0.075 0.000 0.949 147 S CB -0.562 62.609 63.200 -0.048 0.000 0.766 147 S HN 0.282 8.507 8.310 -0.058 0.050 0.517 148 K N -0.811 119.473 120.400 -0.193 0.000 2.387 148 K HA 0.118 4.336 4.320 -0.170 0.000 0.203 148 K C -1.026 175.337 176.600 -0.396 0.000 1.030 148 K CA -0.331 55.800 56.287 -0.261 0.000 1.099 148 K CB 0.976 33.311 32.500 -0.274 0.000 0.863 148 K HN -0.561 7.392 8.250 -0.212 0.169 0.529 149 V N 0.406 120.107 119.914 -0.354 0.000 2.686 149 V HA -0.110 3.751 4.120 -0.432 0.000 0.295 149 V C -0.321 175.684 176.094 -0.148 0.000 1.057 149 V CA -1.534 60.583 62.300 -0.306 0.000 1.012 149 V CB 1.356 33.059 31.823 -0.200 0.000 1.006 149 V HN -0.565 7.273 8.190 -0.266 0.193 0.477 150 K N 4.648 124.991 120.400 -0.096 0.000 2.336 150 K HA -0.028 4.259 4.320 -0.055 0.000 0.290 150 K C 0.027 176.607 176.600 -0.034 0.000 1.067 150 K CA -0.032 56.225 56.287 -0.050 0.000 0.962 150 K CB -0.735 31.752 32.500 -0.022 0.000 1.008 150 K HN 0.124 8.320 8.250 -0.090 0.000 0.467 151 G N 3.288 112.067 108.800 -0.034 0.000 2.354 151 G HA2 -0.039 4.089 3.960 -0.024 0.000 0.266 151 G HA3 -0.039 4.008 3.960 -0.022 -0.101 0.266 151 G C -0.860 174.032 174.900 -0.014 0.000 1.242 151 G CA 0.033 45.119 45.100 -0.024 0.000 0.923 151 G HN 0.239 8.505 8.290 -0.040 0.000 0.476 152 T N 5.142 119.690 114.554 -0.009 0.000 3.516 152 T HA 0.194 4.541 4.350 -0.005 0.000 0.300 152 T C -0.841 173.857 174.700 -0.003 0.000 0.995 152 T CA -1.109 60.988 62.100 -0.005 0.000 0.982 152 T CB 0.316 69.183 68.868 -0.001 0.000 1.199 152 T HN -0.288 7.993 8.240 -0.008 -0.046 0.481 153 G N 1.015 109.812 108.800 -0.004 0.000 3.211 153 G HA2 0.464 4.461 3.960 -0.002 0.000 0.262 153 G HA3 0.464 4.423 3.960 -0.001 0.000 0.262 153 G C -3.222 171.675 174.900 -0.004 0.000 1.352 153 G CA -2.194 42.905 45.100 -0.003 0.000 1.004 153 G HN -0.579 7.729 8.290 -0.007 -0.022 0.559 154 P HA -0.211 4.208 4.420 -0.002 0.000 0.235 154 P C -0.114 177.184 177.300 -0.004 0.000 1.068 154 P CA 2.072 65.171 63.100 -0.003 0.000 0.934 154 P CB -0.704 30.994 31.700 -0.003 0.000 0.863 155 G N 1.583 110.381 108.800 -0.004 0.000 2.267 155 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.257 155 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.257 155 G C -0.187 174.709 174.900 -0.007 0.000 0.998 155 G CA -0.591 44.506 45.100 -0.005 0.000 0.620 155 G HN 0.376 8.664 8.290 -0.004 0.000 0.529 156 G N -1.040 107.756 108.800 -0.007 0.000 2.321 156 G HA2 -0.228 3.726 3.960 -0.011 0.000 0.177 156 G HA3 -0.228 3.727 3.960 -0.009 0.000 0.177 156 G C -1.682 173.210 174.900 -0.012 0.000 1.072 156 G CA -0.299 44.795 45.100 -0.010 0.000 0.768 156 G HN 0.251 8.297 8.290 -0.007 0.240 0.481 157 V N 1.840 121.747 119.914 -0.010 0.000 2.539 157 V HA 0.379 4.623 4.120 -0.015 -0.134 0.292 157 V C -1.185 174.902 176.094 -0.012 0.000 1.045 157 V CA -2.518 59.775 62.300 -0.012 0.000 0.945 157 V CB 2.833 34.651 31.823 -0.008 0.000 0.993 157 V HN -0.640 7.431 8.190 -0.008 0.114 0.464 158 I N 7.208 127.768 120.570 -0.016 0.000 2.533 158 I HA 0.336 4.694 4.170 -0.014 -0.196 0.284 158 I C -1.127 174.988 176.117 -0.003 0.000 1.109 158 I CA -0.684 60.608 61.300 -0.015 0.000 1.412 158 I CB 0.482 38.465 38.000 -0.027 0.000 1.396 158 I HN 0.909 9.011 8.210 -0.019 0.096 0.543 159 T N 4.823 119.379 114.554 0.003 0.000 2.936 159 T HA 0.320 4.674 4.350 0.006 0.000 0.282 159 T C 1.246 175.956 174.700 0.016 0.000 1.003 159 T CA -2.388 59.717 62.100 0.008 0.000 1.005 159 T CB 2.355 71.228 68.868 0.007 0.000 1.097 159 T HN 0.526 9.197 8.240 0.002 -0.430 0.532 160 V N 0.773 120.697 119.914 0.016 0.000 2.453 160 V HA -0.413 3.723 4.120 0.026 0.000 0.252 160 V C 1.615 177.725 176.094 0.027 0.000 1.068 160 V CA 3.623 65.936 62.300 0.022 0.000 1.070 160 V CB -0.800 31.033 31.823 0.017 0.000 0.664 160 V HN 0.780 8.978 8.190 0.013 0.000 0.461 161 E N -0.560 119.654 120.200 0.022 0.000 2.110 161 E HA -0.332 4.031 4.350 0.023 0.000 0.193 161 E C 1.855 178.477 176.600 0.036 0.000 0.988 161 E CA 3.562 59.976 56.400 0.024 0.000 0.804 161 E CB -0.352 29.358 29.700 0.018 0.000 0.745 161 E HN -0.124 8.222 8.360 0.017 0.025 0.458 162 D N -0.406 120.015 120.400 0.036 0.000 2.117 162 D HA -0.205 4.467 4.640 0.053 0.000 0.198 162 D C 2.417 178.772 176.300 0.092 0.000 0.982 162 D CA 3.106 57.135 54.000 0.049 0.000 0.828 162 D CB -0.433 40.381 40.800 0.022 0.000 0.967 162 D HN -0.709 7.562 8.370 0.027 0.115 0.464 163 V N 1.290 121.253 119.914 0.082 0.000 2.261 163 V HA -0.498 3.737 4.120 0.191 0.000 0.246 163 V C 1.657 177.821 176.094 0.117 0.000 1.047 163 V CA 4.734 67.108 62.300 0.124 0.000 1.015 163 V CB -0.188 31.684 31.823 0.081 0.000 0.642 163 V HN 0.033 8.255 8.190 0.054 0.000 0.446 164 K N -1.203 119.236 120.400 0.065 0.000 2.152 164 K HA -0.334 4.003 4.320 0.028 0.000 0.206 164 K C 2.568 179.189 176.600 0.035 0.000 1.048 164 K CA 2.702 59.011 56.287 0.038 0.000 0.933 164 K CB -0.412 32.103 32.500 0.025 0.000 0.721 164 K HN 0.357 8.527 8.250 0.054 0.113 0.447 165 R N -1.131 119.404 120.500 0.058 0.000 2.062 165 R HA -0.193 4.377 4.340 0.030 -0.212 0.229 165 R C 2.546 178.891 176.300 0.074 0.000 1.128 165 R CA 3.300 59.433 56.100 0.056 0.000 0.960 165 R CB 0.115 30.452 30.300 0.062 0.000 0.855 165 R HN -0.408 7.799 8.270 0.067 0.103 0.432 166 Y N 1.471 121.771 120.300 -0.000 0.000 2.163 166 Y HA -0.279 4.271 4.550 -0.000 0.000 0.288 166 Y C 1.499 177.399 175.900 -0.000 0.000 1.136 166 Y CA 2.638 60.738 58.100 -0.000 0.000 1.147 166 Y CB -0.101 38.359 38.460 -0.000 0.000 0.987 166 Y HN 0.348 8.653 8.280 0.229 0.112 0.509 167 A N -2.562 120.127 122.820 -0.217 0.000 1.908 167 A HA -0.434 3.563 4.320 -0.537 0.000 0.218 167 A C 1.815 179.265 177.584 -0.224 0.000 1.181 167 A CA 3.400 55.261 52.037 -0.294 0.000 0.627 167 A CB -1.002 17.953 19.000 -0.075 0.000 0.818 167 A HN 0.658 8.738 8.150 0.066 0.109 0.445 168 E N -2.868 117.258 120.200 -0.123 0.000 2.152 168 E HA -0.348 3.953 4.350 -0.082 0.000 0.192 168 E C 1.897 178.438 176.600 -0.098 0.000 0.983 168 E CA 2.311 58.660 56.400 -0.086 0.000 0.818 168 E CB -0.472 29.203 29.700 -0.041 0.000 0.758 168 E HN -0.439 7.867 8.360 -0.078 0.007 0.467 169 E N -1.920 118.212 120.200 -0.114 0.000 2.285 169 E HA -0.177 4.139 4.350 -0.057 0.000 0.194 169 E C 1.546 178.062 176.600 -0.140 0.000 0.997 169 E CA 1.637 57.983 56.400 -0.089 0.000 0.845 169 E CB 0.051 29.732 29.700 -0.031 0.000 0.782 169 E HN -0.282 7.894 8.360 -0.117 0.113 0.491 170 T N -0.917 113.467 114.554 -0.283 0.000 2.976 170 T HA -0.048 4.189 4.350 -0.188 0.000 0.257 170 T C -0.949 173.641 174.700 -0.182 0.000 1.051 170 T CA 1.550 63.473 62.100 -0.294 0.000 1.141 170 T CB 1.941 70.441 68.868 -0.613 0.000 0.881 170 T HN -0.222 7.571 8.240 -0.369 0.225 0.461 171 A N -0.555 122.161 122.820 -0.173 0.000 2.599 171 A HA 0.138 4.409 4.320 -0.082 0.000 0.300 171 A C -2.204 175.327 177.584 -0.087 0.000 1.151 171 A CA 0.306 52.279 52.037 -0.106 0.000 0.883 171 A CB 0.767 19.711 19.000 -0.093 0.000 1.480 171 A HN 0.009 7.923 8.150 -0.213 0.109 0.401 172 K N 2.446 122.806 120.400 -0.067 0.000 2.306 172 K HA 0.069 4.359 4.320 -0.051 0.000 0.200 172 K C -0.537 176.042 176.600 -0.035 0.000 1.083 172 K CA 0.738 56.995 56.287 -0.050 0.000 0.959 172 K CB 1.327 33.800 32.500 -0.044 0.000 0.994 172 K HN 0.548 8.760 8.250 -0.063 0.000 0.492 173 A N 0.460 123.261 122.820 -0.032 0.000 3.124 173 A HA 0.317 4.623 4.320 -0.022 0.000 0.295 173 A C -1.021 176.549 177.584 -0.022 0.000 1.199 173 A CA 0.204 52.226 52.037 -0.024 0.000 0.845 173 A CB -0.021 18.968 19.000 -0.019 0.000 1.381 173 A HN -0.168 7.960 8.150 -0.036 0.000 0.537 174 T N -0.318 114.222 114.554 -0.023 0.000 3.256 174 T HA 0.162 4.500 4.350 -0.019 0.000 0.237 174 T C -0.915 173.776 174.700 -0.016 0.000 0.908 174 T CA -0.308 61.780 62.100 -0.020 0.000 0.966 174 T CB -1.417 67.437 68.868 -0.023 0.000 1.134 174 T HN 0.055 8.280 8.240 -0.026 0.000 0.573 175 A N 1.503 124.315 122.820 -0.014 0.000 2.942 175 A HA 0.117 4.431 4.320 -0.010 0.000 0.188 175 A C -2.553 175.025 177.584 -0.010 0.000 1.448 175 A CA 0.519 52.549 52.037 -0.011 0.000 1.639 175 A CB -0.618 18.376 19.000 -0.010 0.000 1.513 175 A HN -0.380 7.672 8.150 -0.014 0.089 0.640 176 P HA 0.048 4.464 4.420 -0.007 0.000 0.274 176 P C -1.191 176.104 177.300 -0.009 0.000 1.291 176 P CA -0.119 62.976 63.100 -0.009 0.000 0.815 176 P CB -0.142 31.553 31.700 -0.009 0.000 0.897 177 A N 6.878 129.693 122.820 -0.007 0.000 1.871 177 A HA 0.143 4.459 4.320 -0.008 0.000 0.211 177 A C -1.566 176.014 177.584 -0.006 0.000 1.207 177 A CA 0.514 52.547 52.037 -0.007 0.000 0.620 177 A CB -1.437 17.560 19.000 -0.006 0.000 0.860 177 A HN 0.323 8.469 8.150 -0.007 0.000 0.450 178 P HA -0.112 4.306 4.420 -0.004 0.000 0.258 178 P C -1.728 175.569 177.300 -0.005 0.000 1.187 178 P CA 0.584 63.681 63.100 -0.005 0.000 0.767 178 P CB 0.115 31.813 31.700 -0.004 0.000 0.770 179 A N 4.637 127.454 122.820 -0.005 0.000 2.815 179 A HA 0.238 4.555 4.320 -0.005 0.000 0.318 179 A C -2.119 175.462 177.584 -0.004 0.000 1.186 179 A CA -1.898 50.136 52.037 -0.005 0.000 0.754 179 A CB 0.587 19.584 19.000 -0.005 0.000 1.151 179 A HN -0.005 8.142 8.150 -0.004 0.000 0.452 180 P HA 0.268 4.686 4.420 -0.003 0.000 0.274 180 P C -1.027 176.271 177.300 -0.003 0.000 1.260 180 P CA -0.190 62.908 63.100 -0.003 0.000 0.793 180 P CB 0.967 32.665 31.700 -0.003 0.000 1.048 181 K N -1.295 119.104 120.400 -0.002 0.000 2.524 181 K HA 0.047 4.366 4.320 -0.002 0.000 0.210 181 K C 0.252 176.851 176.600 -0.002 0.000 1.340 181 K CA 0.125 56.411 56.287 -0.002 0.000 0.880 181 K CB 0.553 33.052 32.500 -0.002 0.000 1.616 181 K HN 0.168 8.417 8.250 -0.002 0.000 0.457 182 A N 2.942 125.761 122.820 -0.001 0.000 2.440 182 A HA 0.075 4.394 4.320 -0.001 0.000 0.251 182 A C -0.086 177.497 177.584 -0.001 0.000 1.089 182 A CA -0.064 51.972 52.037 -0.001 0.000 0.779 182 A CB 0.494 19.494 19.000 -0.001 0.000 1.022 182 A HN -0.226 7.923 8.150 -0.001 0.000 0.492 183 V N 3.055 122.969 119.914 -0.001 0.000 2.304 183 V HA 0.044 4.163 4.120 -0.001 0.000 0.262 183 V C -0.803 175.291 176.094 -0.001 0.000 1.061 183 V CA 0.597 62.896 62.300 -0.001 0.000 0.872 183 V CB -1.973 29.849 31.823 -0.001 0.000 1.077 183 V HN 0.211 8.400 8.190 -0.001 0.000 0.480 184 E N 6.902 127.101 120.200 -0.001 0.000 2.905 184 E HA 0.024 4.373 4.350 -0.001 0.000 0.197 184 E C -0.026 176.573 176.600 -0.001 0.000 1.016 184 E CA -0.087 56.313 56.400 -0.001 0.000 1.307 184 E CB 0.920 30.620 29.700 -0.001 0.000 1.255 184 E HN 0.453 8.812 8.360 -0.001 0.000 0.527 185 K N 1.643 122.043 120.400 -0.001 0.000 2.219 185 K HA 0.066 4.386 4.320 -0.001 0.000 0.258 185 K C -0.037 176.563 176.600 -0.001 0.000 1.008 185 K CA -0.080 56.207 56.287 -0.001 0.000 0.928 185 K CB 0.699 33.199 32.500 -0.001 0.000 0.983 185 K HN 0.238 8.487 8.250 -0.001 0.000 0.484 186 A N 0.000 122.819 122.820 -0.001 0.000 0.000 186 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 186 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 186 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 186 A HN 0.000 8.149 8.150 -0.001 0.000 0.000