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 2rmr_1_A DATA FIRST_RESID 119 DATA SEQUENCE QRLKVEDALS YLDQVKLQFG SQPQVYNDFL DIMKEFKSQS IDTPGVISRV DATA SEQUENCE SQLFKGHPDL IMGFNTFLPP G 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 119 Q HA 0.000 4.348 4.340 0.013 0.000 0.000 119 Q C 0.000 176.011 176.000 0.018 0.000 0.000 119 Q CA 0.000 55.811 55.803 0.014 0.000 0.000 119 Q CB 0.000 28.745 28.738 0.012 0.000 0.000 120 R N 0.203 120.714 120.500 0.020 0.000 2.331 120 R HA -0.075 4.281 4.340 0.026 0.000 0.335 120 R C -0.416 175.902 176.300 0.030 0.000 1.089 120 R CA 0.366 56.482 56.100 0.026 0.000 0.921 120 R CB -0.257 30.061 30.300 0.030 0.000 2.657 120 R HN 0.015 8.295 8.270 0.016 0.000 0.496 121 L N -4.417 116.824 121.223 0.030 0.000 3.360 121 L HA 0.328 4.689 4.340 0.035 0.000 0.303 121 L C -0.689 176.202 176.870 0.035 0.000 1.218 121 L CA -0.173 54.685 54.840 0.031 0.000 1.059 121 L CB 0.671 42.745 42.059 0.025 0.000 1.468 121 L HN -0.209 8.037 8.230 0.027 0.000 0.614 122 K N 3.395 123.817 120.400 0.035 0.000 2.171 122 K HA 0.128 4.468 4.320 0.034 0.000 0.274 122 K C -1.077 175.555 176.600 0.053 0.000 1.110 122 K CA -0.125 56.184 56.287 0.038 0.000 0.952 122 K CB -1.599 30.919 32.500 0.029 0.000 1.309 122 K HN -0.075 8.195 8.250 0.033 0.000 0.414 123 V N 6.097 126.046 119.914 0.058 0.000 2.488 123 V HA 0.211 4.386 4.120 0.091 0.000 0.293 123 V C -0.782 175.356 176.094 0.073 0.000 1.027 123 V CA 0.206 62.552 62.300 0.076 0.000 0.862 123 V CB 1.773 33.643 31.823 0.079 0.000 1.008 123 V HN 0.080 8.299 8.190 0.049 0.000 0.428 124 E N 5.314 125.566 120.200 0.085 0.000 3.701 124 E HA 0.017 4.407 4.350 0.067 0.000 0.206 124 E C 0.131 176.791 176.600 0.101 0.000 1.229 124 E CA 0.362 56.809 56.400 0.077 0.000 1.573 124 E CB 0.679 30.415 29.700 0.060 0.000 1.449 124 E HN 0.338 8.759 8.360 0.100 0.000 0.618 125 D N -0.445 120.032 120.400 0.129 0.000 2.340 125 D HA 0.158 4.887 4.640 0.149 0.000 0.217 125 D C 0.324 176.802 176.300 0.297 0.000 1.081 125 D CA 0.069 54.177 54.000 0.181 0.000 0.842 125 D CB 0.154 41.055 40.800 0.170 0.000 0.934 125 D HN 0.088 8.528 8.370 0.117 0.000 0.511 126 A N -0.401 122.581 122.820 0.271 0.000 1.935 126 A HA -0.049 4.658 4.320 0.644 0.000 0.214 126 A C 0.969 178.685 177.584 0.220 0.000 1.178 126 A CA 2.336 54.587 52.037 0.357 0.000 0.640 126 A CB 0.001 19.170 19.000 0.283 0.000 0.825 126 A HN -0.255 7.934 8.150 0.196 0.079 0.447 127 L N -4.882 116.435 121.223 0.156 0.000 2.645 127 L HA 0.048 4.461 4.340 0.122 0.000 0.235 127 L C 0.664 177.577 176.870 0.072 0.000 1.150 127 L CA -0.199 54.707 54.840 0.110 0.000 0.911 127 L CB -0.596 41.518 42.059 0.092 0.000 1.077 127 L HN 0.215 8.536 8.230 0.151 0.000 0.438 128 S N 0.741 116.490 115.700 0.082 0.000 2.356 128 S HA -0.221 4.274 4.470 0.043 0.000 0.219 128 S C 1.322 175.932 174.600 0.016 0.000 1.036 128 S CA 3.143 61.378 58.200 0.058 0.000 0.965 128 S CB -0.013 63.248 63.200 0.102 0.000 0.864 128 S HN -0.601 7.666 8.310 0.121 0.115 0.471 129 Y N 3.434 123.621 120.300 -0.189 0.000 2.220 129 Y HA -0.105 4.489 4.550 -0.192 -0.160 0.291 129 Y C 1.450 177.253 175.900 -0.163 0.000 1.129 129 Y CA 2.531 60.474 58.100 -0.261 0.000 1.161 129 Y CB 0.046 38.164 38.460 -0.569 0.000 0.997 129 Y HN -0.444 7.821 8.280 -0.025 0.000 0.522 130 L N -2.973 118.165 121.223 -0.141 0.000 2.043 130 L HA -0.559 3.687 4.340 -0.155 0.000 0.212 130 L C 1.931 178.760 176.870 -0.069 0.000 1.075 130 L CA 3.006 57.815 54.840 -0.052 0.000 0.752 130 L CB -0.895 41.271 42.059 0.179 0.000 0.891 130 L HN -0.458 7.769 8.230 -0.005 0.000 0.432 131 D N -2.296 118.059 120.400 -0.075 0.000 2.104 131 D HA -0.365 4.219 4.640 -0.092 0.000 0.194 131 D C 2.110 178.316 176.300 -0.157 0.000 0.994 131 D CA 3.406 57.349 54.000 -0.095 0.000 0.830 131 D CB 0.015 40.781 40.800 -0.056 0.000 0.959 131 D HN -0.480 7.858 8.370 -0.044 0.006 0.452 132 Q N -0.801 118.874 119.800 -0.209 0.000 2.096 132 Q HA -0.352 3.890 4.340 -0.163 0.000 0.204 132 Q C 2.702 178.537 176.000 -0.275 0.000 0.982 132 Q CA 2.965 58.628 55.803 -0.234 0.000 0.850 132 Q CB 0.119 28.708 28.738 -0.248 0.000 0.901 132 Q HN -0.770 7.298 8.270 -0.208 0.078 0.422 133 V N -0.775 118.897 119.914 -0.403 0.000 2.343 133 V HA -0.442 3.535 4.120 -0.238 0.000 0.247 133 V C 1.789 177.884 176.094 0.002 0.000 1.051 133 V CA 3.926 66.072 62.300 -0.256 0.000 1.036 133 V CB -1.020 30.568 31.823 -0.392 0.000 0.654 133 V HN -0.170 7.615 8.190 -0.545 0.078 0.451 134 K N -0.912 119.409 120.400 -0.132 0.000 2.217 134 K HA -0.224 4.040 4.320 -0.253 -0.097 0.202 134 K C 1.533 178.045 176.600 -0.146 0.000 1.051 134 K CA 2.678 58.812 56.287 -0.254 0.000 0.952 134 K CB -0.146 32.064 32.500 -0.484 0.000 0.736 134 K HN -0.554 7.515 8.250 -0.162 0.084 0.453 135 L N -2.266 118.876 121.223 -0.136 0.000 2.023 135 L HA -0.288 3.978 4.340 -0.123 0.000 0.205 135 L C 2.160 178.933 176.870 -0.161 0.000 1.073 135 L CA 2.419 57.180 54.840 -0.132 0.000 0.745 135 L CB 0.030 42.014 42.059 -0.125 0.000 0.900 135 L HN -0.386 7.622 8.230 -0.148 0.133 0.435 136 Q N -4.250 115.425 119.800 -0.209 0.000 2.226 136 Q HA -0.224 3.885 4.340 -0.386 0.000 0.204 136 Q C 1.015 176.586 176.000 -0.715 0.000 0.975 136 Q CA 1.763 57.290 55.803 -0.460 0.000 0.866 136 Q CB 0.562 28.956 28.738 -0.573 0.000 0.915 136 Q HN -0.523 7.648 8.270 -0.164 0.000 0.440 137 F N -1.081 118.794 119.950 -0.125 0.000 2.513 137 F HA 0.177 4.659 4.527 -0.075 0.000 0.358 137 F C -1.040 174.705 175.800 -0.092 0.000 1.118 137 F CA -0.877 57.073 58.000 -0.083 0.000 1.037 137 F CB 0.576 39.556 39.000 -0.032 0.000 1.276 137 F HN -0.633 7.666 8.300 0.049 0.031 0.446 138 G N 0.296 109.112 108.800 0.027 0.000 2.945 138 G HA2 0.205 4.148 3.960 -0.029 0.000 0.225 138 G HA3 0.205 4.137 3.960 -0.046 0.000 0.225 138 G C 0.047 174.949 174.900 0.004 0.000 1.046 138 G CA -0.126 44.966 45.100 -0.014 0.000 0.842 138 G HN 0.373 8.654 8.290 -0.014 0.000 0.543 139 S N -0.295 115.421 115.700 0.026 0.000 2.458 139 S HA 0.070 4.546 4.470 0.011 0.000 0.223 139 S C 0.069 174.697 174.600 0.046 0.000 1.019 139 S CA 0.948 59.163 58.200 0.026 0.000 0.937 139 S CB 0.368 63.580 63.200 0.019 0.000 0.788 139 S HN -0.152 8.178 8.310 0.034 0.000 0.511 140 Q N 1.467 121.317 119.800 0.083 0.000 2.506 140 Q HA 0.305 4.677 4.340 0.053 0.000 0.242 140 Q C -1.376 174.669 176.000 0.075 0.000 1.060 140 Q CA -2.737 53.112 55.803 0.078 0.000 0.826 140 Q CB 0.124 28.921 28.738 0.098 0.000 1.169 140 Q HN -0.157 8.184 8.270 0.118 0.000 0.521 141 P HA -0.037 4.438 4.420 0.091 0.000 0.233 141 P C 0.499 177.845 177.300 0.077 0.000 1.167 141 P CA 1.311 64.454 63.100 0.073 0.000 0.770 141 P CB 0.479 32.211 31.700 0.052 0.000 0.837 142 Q N -2.501 117.323 119.800 0.039 0.000 2.172 142 Q HA -0.205 4.145 4.340 0.018 0.000 0.200 142 Q C 2.164 178.153 176.000 -0.018 0.000 0.964 142 Q CA 2.996 58.806 55.803 0.011 0.000 0.855 142 Q CB -0.445 28.290 28.738 -0.005 0.000 0.918 142 Q HN 0.435 8.662 8.270 0.035 0.064 0.444 143 V N 0.246 120.138 119.914 -0.037 0.000 2.307 143 V HA -0.428 3.574 4.120 -0.196 0.000 0.245 143 V C 1.323 177.373 176.094 -0.072 0.000 1.045 143 V CA 3.892 66.102 62.300 -0.150 0.000 1.024 143 V CB -0.373 31.263 31.823 -0.312 0.000 0.651 143 V HN -0.671 7.494 8.190 -0.006 0.021 0.449 144 Y N -0.144 120.103 120.300 -0.087 0.000 2.145 144 Y HA -0.492 4.053 4.550 -0.008 0.000 0.286 144 Y C 1.189 177.120 175.900 0.052 0.000 1.145 144 Y CA 3.987 62.084 58.100 -0.006 0.000 1.148 144 Y CB -0.009 38.458 38.460 0.011 0.000 0.981 144 Y HN -0.625 7.753 8.280 0.163 0.000 0.507 145 N N -1.710 117.038 118.700 0.081 0.000 2.166 145 N HA -0.471 4.257 4.740 -0.019 0.000 0.186 145 N C 1.862 177.339 175.510 -0.055 0.000 1.019 145 N CA 3.122 56.174 53.050 0.004 0.000 0.856 145 N CB -0.098 38.413 38.487 0.039 0.000 0.993 145 N HN -0.483 7.990 8.380 0.154 0.000 0.426 146 D N 0.122 120.488 120.400 -0.055 0.000 2.117 146 D HA -0.281 4.311 4.640 -0.080 0.000 0.198 146 D C 1.725 177.964 176.300 -0.102 0.000 0.982 146 D CA 3.290 57.239 54.000 -0.085 0.000 0.828 146 D CB 0.065 40.800 40.800 -0.108 0.000 0.967 146 D HN -0.429 7.815 8.370 -0.039 0.103 0.464 147 F N 0.803 120.599 119.950 -0.257 0.000 2.134 147 F HA -0.300 4.069 4.527 -0.263 0.000 0.299 147 F C 1.301 176.975 175.800 -0.211 0.000 1.097 147 F CA 3.439 61.282 58.000 -0.262 0.000 1.264 147 F CB 0.288 39.129 39.000 -0.264 0.000 1.001 147 F HN -0.450 7.768 8.300 0.002 0.083 0.479 148 L N -1.933 119.161 121.223 -0.215 0.000 2.017 148 L HA -0.560 3.624 4.340 -0.260 0.000 0.208 148 L C 1.715 178.471 176.870 -0.191 0.000 1.073 148 L CA 3.187 57.889 54.840 -0.229 0.000 0.745 148 L CB -0.780 41.170 42.059 -0.182 0.000 0.894 148 L HN -0.192 7.942 8.230 -0.160 0.000 0.432 149 D N -0.550 119.763 120.400 -0.146 0.000 2.092 149 D HA -0.309 4.285 4.640 -0.077 0.000 0.193 149 D C 2.310 178.538 176.300 -0.121 0.000 0.994 149 D CA 3.770 57.707 54.000 -0.105 0.000 0.828 149 D CB 0.210 40.962 40.800 -0.080 0.000 0.963 149 D HN -0.462 7.827 8.370 -0.135 0.000 0.450 150 I N -0.460 120.004 120.570 -0.177 0.000 2.163 150 I HA -0.483 3.787 4.170 -0.102 -0.161 0.243 150 I C 2.251 178.276 176.117 -0.154 0.000 1.085 150 I CA 3.648 64.844 61.300 -0.173 0.000 1.347 150 I CB -0.009 37.843 38.000 -0.246 0.000 1.044 150 I HN -0.251 7.839 8.210 -0.200 0.000 0.408 151 M N -0.604 118.827 119.600 -0.281 0.000 2.159 151 M HA -0.409 4.028 4.480 -0.072 0.000 0.263 151 M C 1.574 177.880 176.300 0.010 0.000 1.063 151 M CA 2.803 58.010 55.300 -0.155 0.000 1.110 151 M CB -0.522 31.910 32.600 -0.281 0.000 1.374 151 M HN -0.278 7.751 8.290 -0.435 0.000 0.411 152 K N -1.443 118.936 120.400 -0.036 0.000 2.097 152 K HA -0.361 3.967 4.320 0.014 0.000 0.205 152 K C 2.709 179.317 176.600 0.012 0.000 1.050 152 K CA 3.437 59.722 56.287 -0.004 0.000 0.938 152 K CB -0.375 32.112 32.500 -0.023 0.000 0.718 152 K HN -0.177 7.922 8.250 -0.093 0.095 0.442 153 E N -0.642 119.566 120.200 0.014 0.000 2.072 153 E HA -0.310 4.041 4.350 0.002 0.000 0.191 153 E C 1.807 178.446 176.600 0.064 0.000 0.985 153 E CA 2.887 59.302 56.400 0.025 0.000 0.801 153 E CB -0.095 29.615 29.700 0.018 0.000 0.750 153 E HN -0.439 7.812 8.360 -0.009 0.103 0.452 154 F N 0.730 120.658 119.950 -0.036 0.000 2.146 154 F HA -0.279 4.243 4.527 -0.010 0.000 0.298 154 F C 1.893 177.689 175.800 -0.007 0.000 1.096 154 F CA 3.099 61.091 58.000 -0.013 0.000 1.275 154 F CB 0.183 39.187 39.000 0.007 0.000 1.008 154 F HN -0.263 8.165 8.300 0.214 0.000 0.480 155 K N -1.285 119.110 120.400 -0.009 0.000 2.283 155 K HA -0.301 3.894 4.320 -0.208 0.000 0.202 155 K C 1.265 177.787 176.600 -0.129 0.000 1.048 155 K CA 2.550 58.779 56.287 -0.097 0.000 0.948 155 K CB -0.273 32.241 32.500 0.023 0.000 0.742 155 K HN -0.214 8.124 8.250 0.148 0.000 0.458 156 S N -2.469 113.176 115.700 -0.092 0.000 2.671 156 S HA -0.065 4.363 4.470 -0.070 0.000 0.220 156 S C -0.654 173.882 174.600 -0.106 0.000 0.951 156 S CA -0.305 57.849 58.200 -0.078 0.000 0.932 156 S CB -0.248 62.926 63.200 -0.042 0.000 0.777 156 S HN -0.572 7.554 8.310 -0.057 0.150 0.508 157 Q N -3.154 116.535 119.800 -0.185 0.000 2.439 157 Q HA -0.314 3.851 4.340 -0.292 0.000 0.247 157 Q C 0.089 176.023 176.000 -0.109 0.000 0.899 157 Q CA 1.570 57.259 55.803 -0.189 0.000 1.201 157 Q CB -2.560 26.094 28.738 -0.140 0.000 1.608 157 Q HN -0.311 7.599 8.270 -0.257 0.206 0.563 158 S N -2.774 112.881 115.700 -0.075 0.000 2.387 158 S HA -0.146 4.305 4.470 -0.031 0.000 0.226 158 S C 0.304 174.901 174.600 -0.005 0.000 1.026 158 S CA 2.921 61.103 58.200 -0.030 0.000 0.972 158 S CB 0.783 63.974 63.200 -0.014 0.000 0.814 158 S HN -0.281 7.923 8.310 -0.084 0.056 0.477 159 I N -3.690 116.894 120.570 0.024 0.000 3.436 159 I HA 0.479 4.681 4.170 0.053 0.000 0.296 159 I C -1.746 174.443 176.117 0.120 0.000 1.143 159 I CA -2.140 59.211 61.300 0.084 0.000 1.009 159 I CB 2.522 40.605 38.000 0.138 0.000 1.301 159 I HN -0.792 7.425 8.210 0.012 0.000 0.503 160 D N -1.286 119.217 120.400 0.173 0.000 2.569 160 D HA 0.334 5.073 4.640 0.164 0.000 0.266 160 D C 1.099 177.635 176.300 0.392 0.000 1.164 160 D CA -1.035 53.091 54.000 0.210 0.000 1.071 160 D CB 2.298 43.167 40.800 0.116 0.000 1.183 160 D HN -0.067 8.388 8.370 0.143 0.000 0.613 161 T N 1.701 116.464 114.554 0.350 0.000 2.674 161 T HA -0.150 4.387 4.350 0.311 0.000 0.265 161 T C -0.156 174.590 174.700 0.077 0.000 1.039 161 T CA 5.355 67.606 62.100 0.252 0.000 1.150 161 T CB -1.491 67.485 68.868 0.180 0.000 0.864 161 T HN 0.219 8.610 8.240 0.252 0.000 0.427 162 P HA -0.017 4.425 4.420 0.036 0.000 0.221 162 P C 1.739 179.061 177.300 0.036 0.000 1.145 162 P CA 2.578 65.705 63.100 0.046 0.000 0.795 162 P CB -0.518 31.209 31.700 0.045 0.000 0.775 163 G N -0.933 107.901 108.800 0.056 0.000 2.404 163 G HA2 -0.154 3.822 3.960 0.028 0.000 0.214 163 G HA3 -0.154 3.849 3.960 0.073 0.000 0.214 163 G C 1.289 176.188 174.900 -0.002 0.000 1.189 163 G CA 1.556 46.681 45.100 0.042 0.000 0.789 163 G HN 0.049 8.241 8.290 0.093 0.154 0.533 164 V N 2.580 122.467 119.914 -0.046 0.000 2.427 164 V HA -0.405 3.642 4.120 -0.121 0.000 0.248 164 V C 1.453 177.495 176.094 -0.087 0.000 1.051 164 V CA 3.038 65.247 62.300 -0.150 0.000 1.048 164 V CB 0.085 31.627 31.823 -0.468 0.000 0.666 164 V HN -0.791 7.388 8.190 -0.018 0.000 0.456 165 I N -1.082 119.476 120.570 -0.021 0.000 2.252 165 I HA -0.555 3.716 4.170 0.168 0.000 0.245 165 I C 1.678 177.816 176.117 0.035 0.000 1.102 165 I CA 4.318 65.658 61.300 0.067 0.000 1.385 165 I CB -0.376 37.663 38.000 0.066 0.000 1.064 165 I HN -0.176 8.004 8.210 -0.050 0.000 0.414 166 S N -0.174 115.533 115.700 0.012 0.000 2.368 166 S HA -0.342 4.141 4.470 0.022 0.000 0.224 166 S C 2.122 176.711 174.600 -0.018 0.000 1.029 166 S CA 3.452 61.657 58.200 0.007 0.000 0.988 166 S CB -0.279 62.925 63.200 0.007 0.000 0.838 166 S HN -0.273 8.041 8.310 0.007 0.000 0.462 167 R N 1.158 121.630 120.500 -0.046 0.000 2.073 167 R HA -0.284 4.013 4.340 -0.070 0.000 0.234 167 R C 2.607 178.840 176.300 -0.113 0.000 1.134 167 R CA 3.416 59.467 56.100 -0.082 0.000 0.952 167 R CB 0.117 30.357 30.300 -0.100 0.000 0.850 167 R HN -0.346 7.898 8.270 -0.043 0.000 0.433 168 V N -0.357 119.482 119.914 -0.125 0.000 2.427 168 V HA -0.529 3.498 4.120 -0.154 0.000 0.248 168 V C 1.248 177.355 176.094 0.022 0.000 1.051 168 V CA 4.422 66.657 62.300 -0.109 0.000 1.048 168 V CB -0.326 31.332 31.823 -0.276 0.000 0.666 168 V HN -0.166 7.946 8.190 -0.131 0.000 0.456 169 S N -0.499 115.229 115.700 0.047 0.000 2.356 169 S HA -0.441 4.128 4.470 0.165 0.000 0.223 169 S C 1.755 176.392 174.600 0.063 0.000 1.032 169 S CA 3.576 61.834 58.200 0.096 0.000 1.005 169 S CB -0.103 63.142 63.200 0.076 0.000 0.867 169 S HN -0.335 7.974 8.310 0.019 0.012 0.449 170 Q N -0.724 119.075 119.800 -0.001 0.000 2.245 170 Q HA -0.224 4.122 4.340 0.010 0.000 0.201 170 Q C 2.878 178.827 176.000 -0.085 0.000 0.955 170 Q CA 2.034 57.823 55.803 -0.023 0.000 0.870 170 Q CB 0.193 28.911 28.738 -0.034 0.000 0.945 170 Q HN -0.483 7.778 8.270 -0.016 0.000 0.461 171 L N 0.810 121.916 121.223 -0.194 0.000 2.017 171 L HA -0.236 3.896 4.340 -0.347 0.000 0.208 171 L C 0.747 177.299 176.870 -0.530 0.000 1.073 171 L CA 2.733 57.308 54.840 -0.443 0.000 0.745 171 L CB 0.501 42.151 42.059 -0.683 0.000 0.894 171 L HN -0.380 7.627 8.230 -0.160 0.127 0.432 172 F N -2.626 117.299 119.950 -0.042 0.000 2.611 172 F HA 0.080 4.610 4.527 0.006 0.000 0.321 172 F C -1.219 174.654 175.800 0.121 0.000 1.208 172 F CA -1.751 56.269 58.000 0.033 0.000 1.249 172 F CB -1.732 37.301 39.000 0.056 0.000 1.514 172 F HN -0.524 7.722 8.300 -0.089 0.000 0.561 173 K N 2.940 123.465 120.400 0.208 0.000 2.262 173 K HA -0.031 4.384 4.320 0.159 0.000 0.288 173 K C 0.320 177.050 176.600 0.217 0.000 1.090 173 K CA 0.052 56.441 56.287 0.171 0.000 0.918 173 K CB -1.437 31.119 32.500 0.092 0.000 1.139 173 K HN -0.620 7.646 8.250 0.116 0.054 0.462 174 G N 5.190 114.104 108.800 0.190 0.000 2.545 174 G HA2 -0.128 3.853 3.960 0.035 0.000 0.195 174 G HA3 -0.128 3.900 3.960 0.112 0.000 0.195 174 G C -0.249 174.642 174.900 -0.016 0.000 1.009 174 G CA -0.272 44.884 45.100 0.093 0.000 0.703 174 G HN -0.006 8.391 8.290 0.178 0.000 0.479 175 H N 2.491 121.654 119.070 0.155 0.000 2.643 175 H HA 0.433 5.030 4.556 0.067 0.000 0.259 175 H C -1.894 173.490 175.328 0.093 0.000 1.298 175 H CA -3.083 53.034 56.048 0.115 0.000 1.301 175 H CB 1.089 30.941 29.762 0.151 0.000 1.422 175 H HN -0.502 7.997 8.280 0.463 0.059 0.521 176 P HA -0.146 4.344 4.420 0.116 0.000 0.228 176 P C 0.567 177.916 177.300 0.083 0.000 1.151 176 P CA 1.643 64.801 63.100 0.097 0.000 0.770 176 P CB 0.391 32.125 31.700 0.057 0.000 0.786 177 D N -1.503 118.945 120.400 0.080 0.000 2.077 177 D HA -0.252 4.417 4.640 0.048 0.000 0.196 177 D C 1.585 177.909 176.300 0.041 0.000 0.986 177 D CA 3.685 57.717 54.000 0.054 0.000 0.829 177 D CB 0.093 40.921 40.800 0.048 0.000 0.983 177 D HN 0.152 8.514 8.370 0.104 0.071 0.453 178 L N -1.994 119.209 121.223 -0.034 0.000 2.083 178 L HA -0.280 4.081 4.340 0.034 0.000 0.209 178 L C 2.094 178.962 176.870 -0.005 0.000 1.083 178 L CA 2.583 57.323 54.840 -0.167 0.000 0.752 178 L CB -0.796 40.706 42.059 -0.930 0.000 0.899 178 L HN -0.684 7.537 8.230 -0.014 0.000 0.433 179 I N -0.581 120.025 120.570 0.060 0.000 2.142 179 I HA -0.628 3.682 4.170 0.233 0.000 0.240 179 I C 2.332 178.531 176.117 0.136 0.000 1.078 179 I CA 4.310 65.707 61.300 0.161 0.000 1.343 179 I CB -0.189 37.911 38.000 0.167 0.000 1.046 179 I HN -0.918 7.312 8.210 0.060 0.016 0.405 180 M N -1.918 117.737 119.600 0.091 0.000 2.213 180 M HA -0.364 4.155 4.480 0.065 0.000 0.263 180 M C 2.537 178.858 176.300 0.037 0.000 1.062 180 M CA 3.984 59.321 55.300 0.063 0.000 1.105 180 M CB -0.452 32.178 32.600 0.050 0.000 1.385 180 M HN -0.114 8.227 8.290 0.085 0.000 0.417 181 G N -1.027 107.794 108.800 0.035 0.000 2.421 181 G HA2 -0.288 3.666 3.960 -0.010 0.000 0.216 181 G HA3 -0.288 3.700 3.960 0.047 0.000 0.216 181 G C 1.148 175.867 174.900 -0.301 0.000 1.171 181 G CA 1.862 46.930 45.100 -0.052 0.000 0.775 181 G HN -0.143 8.080 8.290 0.073 0.110 0.543 182 F N 2.696 122.339 119.950 -0.511 0.000 2.259 182 F HA -0.240 3.876 4.527 -0.685 0.000 0.298 182 F C 0.836 176.581 175.800 -0.092 0.000 1.088 182 F CA 2.454 60.195 58.000 -0.433 0.000 1.358 182 F CB 0.592 39.491 39.000 -0.168 0.000 1.040 182 F HN -0.267 8.004 8.300 -0.048 0.000 0.505 183 N N -1.028 117.695 118.700 0.038 0.000 2.084 183 N HA -0.293 4.451 4.740 0.007 0.000 0.190 183 N C 2.599 178.060 175.510 -0.081 0.000 1.030 183 N CA 2.962 56.011 53.050 -0.002 0.000 0.849 183 N CB 0.071 38.589 38.487 0.053 0.000 1.012 183 N HN -0.211 8.127 8.380 0.102 0.102 0.423 184 T N -3.138 111.382 114.554 -0.056 0.000 3.148 184 T HA -0.110 4.206 4.350 -0.057 0.000 0.253 184 T C 0.180 174.845 174.700 -0.058 0.000 1.134 184 T CA 1.058 63.129 62.100 -0.047 0.000 1.051 184 T CB 0.178 69.041 68.868 -0.009 0.000 0.959 184 T HN -0.360 7.858 8.240 -0.036 0.000 0.525 185 F N 1.137 120.901 119.950 -0.311 0.000 2.721 185 F HA 0.047 4.442 4.527 -0.220 0.000 0.301 185 F C -0.700 174.857 175.800 -0.404 0.000 1.096 185 F CA 0.271 58.064 58.000 -0.346 0.000 1.308 185 F CB 1.097 39.822 39.000 -0.457 0.000 1.086 185 F HN -0.965 7.040 8.300 -0.124 0.221 0.587 186 L N 1.114 122.090 121.223 -0.411 0.000 2.490 186 L HA -0.012 4.020 4.340 -0.512 0.000 0.274 186 L C -1.181 175.515 176.870 -0.290 0.000 1.201 186 L CA -1.642 52.954 54.840 -0.407 0.000 0.869 186 L CB 0.028 41.905 42.059 -0.304 0.000 1.123 186 L HN -0.680 7.192 8.230 -0.335 0.158 0.484 187 P HA 0.220 4.517 4.420 -0.205 0.000 0.271 187 P C -2.045 175.201 177.300 -0.090 0.000 1.233 187 P CA -1.662 61.349 63.100 -0.148 0.000 0.789 187 P CB -0.603 31.061 31.700 -0.059 0.000 0.951 188 P HA -0.035 4.353 4.420 -0.054 0.000 0.264 188 P C -0.766 176.521 177.300 -0.022 0.000 1.229 188 P CA 0.062 63.132 63.100 -0.050 0.000 0.780 188 P CB -0.238 31.433 31.700 -0.049 0.000 0.808 189 G N 0.000 108.793 108.800 -0.012 0.000 0.000 189 G HA2 0.000 nan 3.960 nan 0.000 0.000 189 G HA3 0.000 3.972 3.960 0.020 0.000 0.000 189 G CA 0.000 45.105 45.100 0.008 0.000 0.000 189 G HN 0.000 8.278 8.290 -0.021 0.000 0.000