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 2l27_1_A DATA FIRST_RESID 125 DATA SEQUENCE LQDQHcESLS LASNISGLQc NASVDLIGTc WPRSPAGQLV VRPcPAFFYG DATA SEQUENCE VRYNTTNNGY REcLANGSWA ARVNYSEcQE ILNE 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 L HA 0.000 4.456 4.340 0.193 0.000 0.249 125 L C 0.000 177.029 176.870 0.264 0.000 1.165 125 L CA 0.000 54.938 54.840 0.163 0.000 0.813 125 L CB 0.000 42.114 42.059 0.091 0.000 0.961 126 Q N 0.850 120.735 119.800 0.143 0.000 2.046 126 Q HA -0.289 4.111 4.340 0.101 0.000 0.200 126 Q C 1.655 177.761 176.000 0.176 0.000 0.975 126 Q CA 3.710 59.591 55.803 0.130 0.000 0.836 126 Q CB -0.504 28.276 28.738 0.069 0.000 0.896 126 Q HN 0.473 8.800 8.270 0.096 0.000 0.428 127 D N -0.922 119.563 120.400 0.141 0.000 2.156 127 D HA -0.417 4.309 4.640 0.143 0.000 0.190 127 D C 2.435 178.806 176.300 0.119 0.000 0.998 127 D CA 4.179 58.257 54.000 0.129 0.000 0.842 127 D CB -0.974 39.888 40.800 0.103 0.000 0.974 127 D HN 0.488 8.931 8.370 0.122 0.000 0.447 128 Q N -1.680 118.172 119.800 0.085 0.000 2.133 128 Q HA -0.362 3.986 4.340 0.014 0.000 0.208 128 Q C 2.430 178.417 176.000 -0.021 0.000 0.991 128 Q CA 3.110 58.918 55.803 0.008 0.000 0.867 128 Q CB -0.763 27.940 28.738 -0.058 0.000 0.911 128 Q HN 0.512 8.837 8.270 0.092 0.000 0.417 129 H N 0.986 120.079 119.070 0.038 0.000 2.353 129 H HA -0.266 4.305 4.556 0.026 0.000 0.300 129 H C 2.742 178.096 175.328 0.043 0.000 1.090 129 H CA 3.943 60.010 56.048 0.031 0.000 1.327 129 H CB -0.010 29.764 29.762 0.019 0.000 1.383 129 H HN -0.603 7.802 8.280 0.218 0.006 0.508 130 c N -0.775 117.935 118.600 0.183 0.000 2.466 130 c HA -0.283 4.371 4.570 0.141 0.000 0.278 130 c C 2.033 176.211 174.090 0.147 0.000 1.288 130 c CA 3.723 60.147 56.329 0.160 0.000 1.722 130 c CB -1.589 41.032 42.510 0.185 0.000 2.017 130 c HN 0.699 8.852 8.230 0.198 0.196 0.488 131 E N 0.150 120.423 120.200 0.122 0.000 2.028 131 E HA -0.332 4.088 4.350 0.118 0.000 0.191 131 E C 2.497 179.137 176.600 0.066 0.000 0.988 131 E CA 3.094 59.551 56.400 0.096 0.000 0.799 131 E CB -0.424 29.319 29.700 0.071 0.000 0.755 131 E HN 0.822 9.125 8.360 0.119 0.128 0.447 132 S N -1.835 113.886 115.700 0.036 0.000 2.555 132 S HA -0.105 4.374 4.470 0.016 0.000 0.230 132 S C 1.797 176.417 174.600 0.032 0.000 0.978 132 S CA 1.541 59.749 58.200 0.014 0.000 0.934 132 S CB -0.437 62.742 63.200 -0.035 0.000 0.766 132 S HN 0.308 8.507 8.310 0.027 0.127 0.533 133 L N 1.603 122.862 121.223 0.060 0.000 2.081 133 L HA -0.250 4.124 4.340 0.058 0.000 0.212 133 L C 0.968 177.873 176.870 0.059 0.000 1.080 133 L CA 2.442 57.322 54.840 0.066 0.000 0.754 133 L CB 0.077 42.187 42.059 0.085 0.000 0.893 133 L HN -0.329 7.758 8.230 0.076 0.188 0.433 134 S N -2.385 113.354 115.700 0.066 0.000 2.438 134 S HA -0.076 4.427 4.470 0.055 0.000 0.220 134 S C -0.214 174.411 174.600 0.041 0.000 1.045 134 S CA 0.511 58.746 58.200 0.059 0.000 0.940 134 S CB 1.528 64.773 63.200 0.074 0.000 0.863 134 S HN -0.695 7.644 8.310 0.074 0.015 0.539 135 L N -0.560 120.685 121.223 0.037 0.000 0.584 135 L HA -0.338 4.014 4.340 0.021 0.000 0.356 135 L C -1.116 175.767 176.870 0.021 0.000 0.992 135 L CA 0.034 54.888 54.840 0.024 0.000 1.223 135 L CB 1.037 43.106 42.059 0.017 0.000 0.009 135 L HN -0.595 7.662 8.230 0.045 0.000 0.091 136 A N 0.501 123.330 122.820 0.015 0.000 2.312 136 A HA -0.180 4.145 4.320 0.009 0.000 0.286 136 A C -0.114 177.479 177.584 0.014 0.000 1.425 136 A CA 0.988 53.033 52.037 0.012 0.000 0.748 136 A CB -1.108 17.898 19.000 0.011 0.000 1.126 136 A HN 0.151 8.308 8.150 0.013 0.000 0.368 137 S N 0.281 115.990 115.700 0.014 0.000 2.371 137 S HA -0.215 4.265 4.470 0.016 0.000 0.219 137 S C 0.386 174.990 174.600 0.006 0.000 1.040 137 S CA 0.183 58.391 58.200 0.014 0.000 0.958 137 S CB 0.559 63.769 63.200 0.016 0.000 0.860 137 S HN -0.162 8.157 8.310 0.014 0.000 0.487 138 N N 0.614 119.316 118.700 0.003 0.000 2.714 138 N HA -0.244 4.495 4.740 -0.002 0.000 0.253 138 N C -1.844 173.663 175.510 -0.005 0.000 1.024 138 N CA 0.629 53.679 53.050 -0.001 0.000 0.726 138 N CB -1.581 36.906 38.487 0.000 0.000 0.908 138 N HN 0.268 8.651 8.380 0.004 0.000 0.542 139 I N 0.379 120.944 120.570 -0.009 0.000 2.308 139 I HA 0.033 4.195 4.170 -0.014 0.000 0.293 139 I C 0.846 176.952 176.117 -0.019 0.000 1.078 139 I CA -0.015 61.276 61.300 -0.016 0.000 1.292 139 I CB -0.319 37.667 38.000 -0.024 0.000 1.423 139 I HN -0.020 8.184 8.210 -0.008 0.000 0.493 140 S N 8.449 124.139 115.700 -0.017 0.000 3.988 140 S HA -0.188 4.273 4.470 -0.016 0.000 0.180 140 S C -0.258 174.329 174.600 -0.022 0.000 1.242 140 S CA 0.415 58.605 58.200 -0.017 0.000 0.947 140 S CB -1.184 62.008 63.200 -0.013 0.000 1.519 140 S HN 0.679 8.980 8.310 -0.015 0.000 0.439 141 G N 1.671 110.454 108.800 -0.028 0.000 2.707 141 G HA2 -0.336 3.601 3.960 -0.038 0.000 0.686 141 G HA3 -0.336 3.605 3.960 -0.031 0.000 0.686 141 G C -1.612 173.261 174.900 -0.046 0.000 1.315 141 G CA -0.465 44.614 45.100 -0.036 0.000 0.832 141 G HN 0.082 8.285 8.290 -0.028 0.070 0.573 142 L N -1.134 120.055 121.223 -0.056 0.000 3.423 142 L HA -0.336 4.251 4.340 -0.077 -0.293 0.671 142 L C -1.672 175.143 176.870 -0.092 0.000 1.083 142 L CA 0.522 55.321 54.840 -0.070 0.000 1.201 142 L CB -0.507 41.520 42.059 -0.053 0.000 1.578 142 L HN 0.418 8.616 8.230 -0.054 0.000 0.839 143 Q N -1.402 118.320 119.800 -0.131 0.000 2.687 143 Q HA 0.522 4.939 4.340 -0.177 -0.183 0.295 143 Q C -1.356 174.463 176.000 -0.301 0.000 0.920 143 Q CA -1.541 54.155 55.803 -0.179 0.000 0.766 143 Q CB 3.462 32.126 28.738 -0.124 0.000 1.467 143 Q HN -0.493 7.698 8.270 -0.132 0.000 0.415 144 c N -1.963 116.357 118.600 -0.468 0.000 2.365 144 c HA 0.503 4.600 4.570 -0.788 0.000 0.349 144 c C -0.931 172.827 174.090 -0.553 0.000 1.191 144 c CA -2.739 53.060 56.329 -0.883 0.000 2.114 144 c CB 1.547 42.861 42.510 -1.993 0.000 2.367 144 c HN 0.361 8.359 8.230 -0.388 0.000 0.530 145 N N -0.324 118.109 118.700 -0.446 0.000 2.470 145 N HA -0.157 4.576 4.740 -0.011 0.000 0.268 145 N C -0.818 174.897 175.510 0.340 0.000 1.136 145 N CA -0.962 52.087 53.050 -0.000 0.000 0.961 145 N CB 0.270 38.801 38.487 0.073 0.000 1.067 145 N HN 0.143 8.117 8.380 -0.678 0.000 0.468 146 A N 4.153 127.144 122.820 0.286 0.000 2.544 146 A HA 0.160 4.904 4.320 0.569 -0.083 0.301 146 A C -1.347 176.433 177.584 0.326 0.000 1.368 146 A CA 0.161 52.424 52.037 0.377 0.000 1.045 146 A CB -0.957 18.195 19.000 0.254 0.000 1.129 146 A HN -0.180 8.282 8.150 0.169 -0.211 0.540 147 S N 0.968 116.901 115.700 0.388 0.000 3.211 147 S HA 0.201 4.805 4.470 0.224 0.000 0.320 147 S C -1.725 173.027 174.600 0.254 0.000 1.225 147 S CA -0.957 57.406 58.200 0.271 0.000 1.044 147 S CB 1.411 64.752 63.200 0.235 0.000 1.410 147 S HN -0.590 8.031 8.310 0.518 0.000 0.640 148 V N -1.835 118.191 119.914 0.185 0.000 2.713 148 V HA 0.538 4.955 4.120 0.262 -0.140 0.307 148 V C -1.092 175.057 176.094 0.092 0.000 1.052 148 V CA -2.700 59.703 62.300 0.172 0.000 0.967 148 V CB 1.053 32.953 31.823 0.128 0.000 1.019 148 V HN 0.332 8.621 8.190 0.165 0.000 0.459 149 D N 5.417 125.861 120.400 0.073 0.000 3.105 149 D HA -0.041 4.564 4.640 -0.057 0.000 0.291 149 D C -0.269 176.053 176.300 0.036 0.000 1.218 149 D CA 1.836 55.812 54.000 -0.039 0.000 1.029 149 D CB 1.178 41.836 40.800 -0.236 0.000 1.207 149 D HN 0.640 9.124 8.370 0.191 0.000 0.437 150 L N -0.440 120.839 121.223 0.095 0.000 3.087 150 L HA 0.231 4.613 4.340 0.069 0.000 0.169 150 L C 0.872 177.813 176.870 0.118 0.000 1.276 150 L CA -0.191 54.707 54.840 0.095 0.000 0.865 150 L CB -0.057 42.059 42.059 0.097 0.000 1.368 150 L HN -0.210 8.113 8.230 0.154 0.000 0.548 151 I N -3.316 117.343 120.570 0.148 0.000 3.276 151 I HA 0.136 4.412 4.170 0.177 0.000 0.306 151 I C 0.570 176.774 176.117 0.145 0.000 1.060 151 I CA -1.399 60.004 61.300 0.171 0.000 1.133 151 I CB 0.231 38.360 38.000 0.214 0.000 1.473 151 I HN -0.522 7.787 8.210 0.164 0.000 0.649 152 G N 1.165 110.029 108.800 0.107 0.000 3.090 152 G HA2 -0.080 3.903 3.960 0.038 0.000 0.259 152 G HA3 -0.080 3.852 3.960 -0.046 0.000 0.259 152 G C -0.856 174.049 174.900 0.009 0.000 0.797 152 G CA 0.065 45.180 45.100 0.024 0.000 2.032 152 G HN 0.429 8.797 8.290 0.131 0.000 0.614 153 T N 3.354 117.930 114.554 0.037 0.000 2.779 153 T HA 0.163 4.445 4.350 -0.114 0.000 0.280 153 T C -1.652 172.944 174.700 -0.173 0.000 0.987 153 T CA -0.332 61.711 62.100 -0.095 0.000 0.966 153 T CB 2.542 71.363 68.868 -0.079 0.000 0.933 153 T HN -0.093 8.134 8.240 0.105 0.076 0.442 154 c N 7.535 126.000 118.600 -0.225 0.000 2.322 154 c HA 0.158 4.733 4.570 0.009 0.000 0.343 154 c C -0.958 173.011 174.090 -0.201 0.000 1.190 154 c CA -0.271 55.991 56.329 -0.112 0.000 1.704 154 c CB -1.244 41.246 42.510 -0.034 0.000 2.293 154 c HN 0.681 8.776 8.230 -0.226 0.000 0.523 155 W N 8.450 129.784 121.300 0.056 0.000 2.361 155 W HA 0.288 4.982 4.660 0.056 0.000 0.309 155 W C -2.169 174.448 176.519 0.165 0.000 1.122 155 W CA -3.054 54.331 57.345 0.066 0.000 1.208 155 W CB 0.741 30.157 29.460 -0.073 0.000 1.246 155 W HN -0.221 8.113 8.180 0.256 0.000 0.490 156 P HA 0.287 5.079 4.420 0.236 -0.230 0.276 156 P C -0.269 177.234 177.300 0.338 0.000 1.252 156 P CA -1.107 62.167 63.100 0.291 0.000 0.802 156 P CB 1.444 33.266 31.700 0.203 0.000 1.035 157 R N -0.124 120.506 120.500 0.218 0.000 2.438 157 R HA 0.021 4.457 4.340 0.160 0.000 0.287 157 R C -0.591 175.770 176.300 0.101 0.000 1.077 157 R CA 0.644 56.829 56.100 0.142 0.000 1.034 157 R CB 0.690 31.034 30.300 0.075 0.000 0.993 157 R HN 0.284 8.658 8.270 0.173 0.000 0.459 158 S N 2.268 117.990 115.700 0.037 0.000 2.588 158 S HA 0.485 4.977 4.470 0.037 0.000 0.275 158 S C -2.621 171.949 174.600 -0.051 0.000 1.130 158 S CA -3.126 55.088 58.200 0.024 0.000 0.855 158 S CB 2.256 65.507 63.200 0.085 0.000 1.116 158 S HN 0.004 8.292 8.310 -0.037 0.000 0.472 159 P HA 0.069 4.583 4.420 -0.065 -0.133 0.269 159 P C -1.237 176.020 177.300 -0.072 0.000 1.209 159 P CA -0.695 62.373 63.100 -0.052 0.000 0.776 159 P CB 0.567 32.251 31.700 -0.028 0.000 0.876 160 A N 0.767 123.534 122.820 -0.089 0.000 2.546 160 A HA -0.400 3.946 4.320 -0.127 -0.102 0.243 160 A C 1.150 178.700 177.584 -0.056 0.000 1.063 160 A CA 0.812 52.794 52.037 -0.093 0.000 0.757 160 A CB 0.292 19.238 19.000 -0.089 0.000 0.991 160 A HN 0.541 8.511 8.150 -0.085 0.129 0.503 161 G N 3.679 112.451 108.800 -0.047 0.000 2.370 161 G HA2 -0.446 3.521 3.960 -0.022 0.000 0.268 161 G HA3 -0.446 3.497 3.960 -0.028 0.000 0.268 161 G C -1.721 173.169 174.900 -0.018 0.000 1.122 161 G CA -0.292 44.791 45.100 -0.027 0.000 0.963 161 G HN 0.483 8.570 8.290 -0.057 0.168 0.500 162 Q N -0.806 118.990 119.800 -0.006 0.000 2.305 162 Q HA 0.281 4.619 4.340 -0.004 0.000 0.271 162 Q C -1.656 174.361 176.000 0.028 0.000 1.046 162 Q CA -1.548 54.260 55.803 0.008 0.000 0.798 162 Q CB 3.486 32.236 28.738 0.019 0.000 1.286 162 Q HN -0.597 7.670 8.270 -0.005 0.000 0.435 163 L N 6.487 127.712 121.223 0.003 0.000 2.415 163 L HA -0.021 4.326 4.340 0.012 0.000 0.269 163 L C -0.765 176.143 176.870 0.063 0.000 1.244 163 L CA -0.083 54.753 54.840 -0.006 0.000 1.113 163 L CB -0.915 41.070 42.059 -0.122 0.000 1.352 163 L HN 0.585 8.806 8.230 -0.014 0.000 0.433 164 V N 5.197 125.180 119.914 0.114 0.000 2.357 164 V HA -0.276 3.957 4.120 0.189 0.000 0.239 164 V C -0.942 175.282 176.094 0.217 0.000 1.168 164 V CA 0.669 63.073 62.300 0.173 0.000 1.262 164 V CB -1.436 30.504 31.823 0.194 0.000 1.314 164 V HN 0.173 8.435 8.190 0.110 -0.006 0.486 165 V N 8.130 128.181 119.914 0.227 0.000 2.498 165 V HA 0.236 4.712 4.120 0.320 -0.163 0.279 165 V C -0.700 175.551 176.094 0.262 0.000 1.048 165 V CA -0.541 61.916 62.300 0.262 0.000 0.967 165 V CB 1.407 33.348 31.823 0.195 0.000 0.988 165 V HN -0.003 8.270 8.190 0.171 0.019 0.473 166 R N 6.140 126.788 120.500 0.247 0.000 4.298 166 R HA 0.267 4.645 4.340 0.064 0.000 0.306 166 R C -2.856 173.431 176.300 -0.022 0.000 0.944 166 R CA -1.704 54.456 56.100 0.100 0.000 1.258 166 R CB 2.485 32.806 30.300 0.035 0.000 1.313 166 R HN 1.128 9.414 8.270 0.233 0.124 0.502 167 P HA 0.150 4.526 4.420 -0.073 0.000 0.293 167 P C -0.382 176.974 177.300 0.094 0.000 1.298 167 P CA -0.496 62.605 63.100 0.002 0.000 0.757 167 P CB 0.793 32.514 31.700 0.034 0.000 1.262 168 c N -2.081 116.676 118.600 0.263 0.000 2.520 168 c HA 0.317 4.985 4.570 0.164 0.000 0.376 168 c C -1.589 172.538 174.090 0.061 0.000 1.268 168 c CA -2.816 53.607 56.329 0.155 0.000 2.414 168 c CB -1.648 40.817 42.510 -0.076 0.000 2.521 168 c HN -0.154 8.239 8.230 0.271 0.000 0.618 169 P HA -0.048 4.395 4.420 0.039 0.000 0.274 169 P C -1.377 175.984 177.300 0.103 0.000 1.260 169 P CA -0.746 62.390 63.100 0.060 0.000 0.793 169 P CB 0.726 32.455 31.700 0.049 0.000 1.048 170 A N -0.543 122.340 122.820 0.106 0.000 2.444 170 A HA -0.194 4.212 4.320 0.144 0.000 0.273 170 A C -0.582 177.163 177.584 0.269 0.000 1.136 170 A CA 0.201 52.329 52.037 0.151 0.000 0.799 170 A CB -0.056 19.012 19.000 0.113 0.000 1.081 170 A HN -0.125 8.071 8.150 0.077 0.000 0.509 171 F N 3.519 123.519 119.950 0.083 0.000 2.154 171 F HA -0.455 4.346 4.527 0.096 -0.216 0.513 171 F C -2.216 173.648 175.800 0.107 0.000 1.289 171 F CA 1.146 59.191 58.000 0.075 0.000 1.641 171 F CB 0.059 39.071 39.000 0.020 0.000 2.760 171 F HN -0.306 8.134 8.300 0.233 0.000 0.706 172 F N 7.148 126.774 119.950 -0.540 0.000 2.577 172 F HA 0.288 4.625 4.527 -0.317 0.000 0.344 172 F C -0.982 174.566 175.800 -0.419 0.000 1.145 172 F CA -0.984 56.749 58.000 -0.445 0.000 0.996 172 F CB 2.140 40.849 39.000 -0.485 0.000 1.248 172 F HN 1.041 8.728 8.300 -0.805 0.130 0.447 173 Y N 3.311 123.315 120.300 -0.492 0.000 2.720 173 Y HA -0.551 3.843 4.550 -0.261 0.000 0.481 173 Y C 0.300 176.150 175.900 -0.083 0.000 1.080 173 Y CA 1.759 59.656 58.100 -0.338 0.000 2.975 173 Y CB -1.037 37.148 38.460 -0.458 0.000 1.020 173 Y HN 0.520 8.354 8.280 -0.743 0.000 0.585 174 G N -3.626 105.110 108.800 -0.107 0.000 4.299 174 G HA2 0.100 4.284 3.960 0.373 0.000 0.290 174 G HA3 0.100 4.075 3.960 0.025 0.000 0.290 174 G C -2.203 172.472 174.900 -0.375 0.000 1.019 174 G CA 0.175 45.260 45.100 -0.026 0.000 0.790 174 G HN -0.160 7.969 8.290 -0.215 0.032 0.452 175 V N -0.689 118.543 119.914 -1.136 0.000 3.087 175 V HA 0.403 4.245 4.120 -0.463 0.000 0.306 175 V C -0.766 174.682 176.094 -1.077 0.000 1.187 175 V CA -3.077 58.726 62.300 -0.829 0.000 0.999 175 V CB 3.246 34.868 31.823 -0.334 0.000 1.049 175 V HN -0.571 6.688 8.190 -1.369 0.110 0.431 176 R N 5.171 125.488 120.500 -0.305 0.000 2.070 176 R HA -0.260 4.224 4.340 0.240 0.000 0.232 176 R C -0.808 175.568 176.300 0.127 0.000 1.138 176 R CA 3.151 59.289 56.100 0.062 0.000 0.936 176 R CB 0.198 30.613 30.300 0.192 0.000 0.839 176 R HN 0.497 8.717 8.270 -0.084 0.000 0.429 177 Y N -6.956 113.300 120.300 -0.073 0.000 2.518 177 Y HA -0.419 4.193 4.550 -0.057 -0.097 0.022 177 Y C -0.757 175.125 175.900 -0.029 0.000 1.713 177 Y CA 0.372 58.435 58.100 -0.060 0.000 1.411 177 Y CB -0.876 37.530 38.460 -0.090 0.000 2.057 177 Y HN -0.411 8.012 8.280 0.239 0.000 0.256 178 N N 1.280 119.940 118.700 -0.068 0.000 2.458 178 N HA -0.101 4.632 4.740 -0.012 0.000 0.258 178 N C -0.107 175.401 175.510 -0.003 0.000 1.219 178 N CA 1.488 54.508 53.050 -0.049 0.000 0.902 178 N CB 0.904 39.323 38.487 -0.113 0.000 1.076 178 N HN 0.673 8.762 8.380 -0.281 0.122 0.455 179 T N -0.538 114.028 114.554 0.020 0.000 3.399 179 T HA 0.404 4.774 4.350 0.033 0.000 0.305 179 T C -0.323 174.391 174.700 0.025 0.000 0.983 179 T CA -0.276 61.844 62.100 0.033 0.000 0.967 179 T CB 0.699 69.599 68.868 0.054 0.000 1.186 179 T HN 0.143 8.395 8.240 0.019 0.000 0.504 180 T N 2.222 116.784 114.554 0.013 0.000 3.010 180 T HA -0.053 4.309 4.350 0.019 0.000 0.252 180 T C 0.195 174.904 174.700 0.015 0.000 1.047 180 T CA 2.047 64.155 62.100 0.014 0.000 1.140 180 T CB 0.731 69.604 68.868 0.008 0.000 0.885 180 T HN 0.350 9.013 8.240 0.003 -0.422 0.464 181 N N 1.305 120.009 118.700 0.007 0.000 2.503 181 N HA 0.021 4.772 4.740 0.019 0.000 0.267 181 N C -1.564 173.958 175.510 0.020 0.000 1.214 181 N CA 0.975 54.031 53.050 0.011 0.000 0.959 181 N CB 0.584 39.066 38.487 -0.007 0.000 1.142 181 N HN -0.551 7.828 8.380 -0.002 0.000 0.455 182 N N 0.721 119.444 118.700 0.039 0.000 2.564 182 N HA 0.077 4.839 4.740 0.037 0.000 0.248 182 N C -1.206 174.338 175.510 0.057 0.000 0.986 182 N CA -0.329 52.755 53.050 0.057 0.000 0.921 182 N CB 1.863 40.403 38.487 0.089 0.000 1.136 182 N HN 0.262 8.673 8.380 0.051 0.000 0.509 183 G N 0.595 109.358 108.800 -0.062 0.000 2.599 183 G HA2 0.338 4.002 3.960 -0.494 0.000 0.264 183 G HA3 0.338 4.178 3.960 -0.356 -0.094 0.264 183 G C -2.209 172.613 174.900 -0.130 0.000 1.200 183 G CA -0.368 44.563 45.100 -0.282 0.000 0.896 183 G HN 0.263 8.520 8.290 -0.055 0.000 0.536 184 Y N -3.666 116.578 120.300 -0.094 0.000 2.421 184 Y HA 0.644 5.343 4.550 -0.029 -0.166 0.339 184 Y C -0.435 175.312 175.900 -0.255 0.000 0.996 184 Y CA -2.771 55.270 58.100 -0.099 0.000 1.046 184 Y CB 2.287 40.715 38.460 -0.053 0.000 1.226 184 Y HN -0.451 7.187 8.280 -1.070 0.000 0.445 185 R N 2.199 122.478 120.500 -0.370 0.000 2.161 185 R HA -0.057 3.888 4.340 -0.657 0.000 0.213 185 R C -0.422 175.716 176.300 -0.269 0.000 1.055 185 R CA -0.226 55.444 56.100 -0.716 0.000 0.996 185 R CB 1.417 30.619 30.300 -1.829 0.000 0.901 185 R HN 0.944 8.932 8.270 -0.291 0.107 0.456 186 E N -2.845 117.337 120.200 -0.030 0.000 7.535 186 E HA -0.484 4.148 4.350 0.094 -0.226 0.448 186 E C -2.312 174.429 176.600 0.235 0.000 0.360 186 E CA 0.577 57.035 56.400 0.096 0.000 0.661 186 E CB -0.265 29.485 29.700 0.083 0.000 0.961 186 E HN -0.704 7.704 8.360 -0.014 -0.055 0.270 187 c N 5.465 124.169 118.600 0.174 0.000 2.246 187 c HA 0.266 4.895 4.570 0.098 0.000 0.329 187 c C -0.189 173.886 174.090 -0.026 0.000 1.221 187 c CA -1.257 55.106 56.329 0.056 0.000 1.697 187 c CB 0.013 42.488 42.510 -0.058 0.000 2.312 187 c HN 0.778 8.951 8.230 0.109 0.122 0.509 188 L N 8.301 129.499 121.223 -0.042 0.000 2.640 188 L HA -0.166 4.173 4.340 -0.002 0.000 0.280 188 L C -0.426 176.401 176.870 -0.072 0.000 1.229 188 L CA 0.757 55.572 54.840 -0.042 0.000 0.919 188 L CB 1.108 43.138 42.059 -0.047 0.000 1.168 188 L HN 0.301 8.518 8.230 -0.023 0.000 0.496 189 A N 7.015 129.809 122.820 -0.043 0.000 3.051 189 A HA -0.091 4.152 4.320 -0.053 0.045 0.257 189 A C -1.255 176.301 177.584 -0.047 0.000 1.785 189 A CA 1.092 53.103 52.037 -0.044 0.000 1.420 189 A CB -1.719 17.264 19.000 -0.028 0.000 1.063 189 A HN 0.606 8.741 8.150 -0.025 0.000 0.630 190 N N -1.363 117.298 118.700 -0.066 0.000 2.532 190 N HA -0.034 4.676 4.740 -0.050 0.000 0.324 190 N C -1.586 173.876 175.510 -0.080 0.000 0.609 190 N CA 1.071 54.085 53.050 -0.060 0.000 1.102 190 N CB 1.809 40.269 38.487 -0.045 0.000 2.059 190 N HN 0.492 8.754 8.380 -0.088 0.066 1.570 191 G N -0.656 108.080 108.800 -0.107 0.000 3.813 191 G HA2 0.028 4.108 3.960 -0.168 0.000 0.234 191 G HA3 0.028 3.927 3.960 -0.102 0.000 0.234 191 G C -2.164 172.640 174.900 -0.160 0.000 3.831 191 G CA 0.461 45.480 45.100 -0.135 0.000 0.585 191 G HN -0.086 8.141 8.290 -0.105 0.000 0.267 192 S N -0.664 114.897 115.700 -0.231 0.000 2.806 192 S HA 0.093 4.406 4.470 -0.262 0.000 0.294 192 S C -2.349 172.045 174.600 -0.343 0.000 1.239 192 S CA -0.719 57.343 58.200 -0.230 0.000 1.052 192 S CB 0.733 63.892 63.200 -0.069 0.000 1.332 192 S HN -0.470 7.684 8.310 -0.259 0.000 0.516 193 W N -1.233 120.048 121.300 -0.032 0.000 2.736 193 W HA 0.151 4.768 4.660 -0.072 0.000 0.355 193 W C -0.879 175.604 176.519 -0.060 0.000 1.102 193 W CA -1.360 55.949 57.345 -0.060 0.000 1.164 193 W CB 3.061 32.480 29.460 -0.069 0.000 1.422 193 W HN -0.006 8.245 8.180 0.118 0.000 0.572 194 A N -0.452 122.558 122.820 0.317 0.000 2.274 194 A HA 0.422 4.804 4.320 0.103 0.000 0.297 194 A C -1.108 176.509 177.584 0.055 0.000 1.191 194 A CA -1.190 50.923 52.037 0.126 0.000 0.889 194 A CB 1.855 20.909 19.000 0.090 0.000 1.294 194 A HN 0.531 8.972 8.150 0.485 0.000 0.506 195 A N -0.411 122.422 122.820 0.021 0.000 2.085 195 A HA 0.088 4.408 4.320 0.000 0.000 0.208 195 A C -0.427 177.139 177.584 -0.030 0.000 1.191 195 A CA 0.458 52.495 52.037 -0.000 0.000 0.799 195 A CB 0.508 19.515 19.000 0.011 0.000 0.877 195 A HN 0.637 8.803 8.150 0.028 0.000 0.473 196 R N -2.028 118.450 120.500 -0.036 0.000 2.338 196 R HA 0.152 4.458 4.340 -0.056 0.000 0.317 196 R C -0.985 175.238 176.300 -0.129 0.000 0.968 196 R CA -0.732 55.332 56.100 -0.060 0.000 0.849 196 R CB 0.938 31.221 30.300 -0.028 0.000 1.128 196 R HN -0.470 7.791 8.270 -0.015 0.000 0.448 197 V N 0.929 120.739 119.914 -0.173 0.000 3.643 197 V HA 0.005 3.990 4.120 -0.370 -0.087 0.280 197 V C -0.440 175.433 176.094 -0.368 0.000 1.351 197 V CA -1.343 60.777 62.300 -0.300 0.000 1.073 197 V CB 0.461 32.132 31.823 -0.254 0.000 0.863 197 V HN 0.273 8.397 8.190 -0.111 0.000 0.436 198 N N -3.915 114.610 118.700 -0.292 0.000 2.716 198 N HA -0.315 4.293 4.740 -0.221 0.000 0.250 198 N C -0.013 175.342 175.510 -0.258 0.000 1.033 198 N CA 0.894 53.730 53.050 -0.356 0.000 0.727 198 N CB -1.589 36.424 38.487 -0.790 0.000 0.950 198 N HN 0.023 8.239 8.380 -0.192 0.049 0.541 199 Y N -0.869 119.347 120.300 -0.140 0.000 2.616 199 Y HA -0.235 4.266 4.550 -0.082 0.000 0.296 199 Y C 0.799 176.632 175.900 -0.112 0.000 1.154 199 Y CA 1.461 59.504 58.100 -0.095 0.000 1.325 199 Y CB -0.359 38.068 38.460 -0.054 0.000 1.007 199 Y HN 0.093 8.389 8.280 0.038 0.007 0.542 200 S N -1.097 114.624 115.700 0.035 0.000 2.407 200 S HA -0.342 4.116 4.470 -0.020 0.000 0.235 200 S C 1.013 175.584 174.600 -0.048 0.000 1.036 200 S CA 2.614 60.801 58.200 -0.022 0.000 1.013 200 S CB -1.201 61.973 63.200 -0.045 0.000 0.820 200 S HN -0.145 8.100 8.310 -0.001 0.065 0.476 201 E N -0.895 119.280 120.200 -0.042 0.000 2.169 201 E HA -0.177 4.140 4.350 -0.054 0.000 0.202 201 E C 1.379 177.945 176.600 -0.057 0.000 1.016 201 E CA 1.148 57.521 56.400 -0.045 0.000 0.817 201 E CB -0.110 29.567 29.700 -0.038 0.000 0.736 201 E HN -0.526 7.773 8.360 -0.054 0.029 0.462 202 c N -0.304 118.276 118.600 -0.033 0.000 2.400 202 c HA 0.175 4.941 4.570 -0.093 -0.252 0.457 202 c C -0.237 173.633 174.090 -0.366 0.000 1.020 202 c CA -0.580 55.688 56.329 -0.101 0.000 1.258 202 c CB -2.789 39.711 42.510 -0.016 0.000 1.532 202 c HN -0.203 7.925 8.230 0.041 0.127 0.537 203 Q N 3.350 122.890 119.800 -0.434 0.000 2.293 203 Q HA 0.272 4.145 4.340 -0.778 0.000 0.216 203 Q C -1.256 174.250 176.000 -0.824 0.000 1.003 203 Q CA -1.521 53.908 55.803 -0.624 0.000 0.995 203 Q CB 1.696 30.253 28.738 -0.301 0.000 1.172 203 Q HN -0.385 7.679 8.270 -0.277 0.040 0.518 204 E N 0.634 120.470 120.200 -0.607 0.000 2.408 204 E HA -0.053 4.083 4.350 -0.357 0.000 0.259 204 E C -0.811 175.689 176.600 -0.166 0.000 1.110 204 E CA 1.112 57.315 56.400 -0.328 0.000 0.929 204 E CB 0.580 30.206 29.700 -0.123 0.000 0.971 204 E HN 0.329 8.413 8.360 -0.460 0.000 0.438 205 I N -1.688 118.845 120.570 -0.063 0.000 2.979 205 I HA 0.164 4.307 4.170 -0.046 0.000 0.337 205 I C -1.655 174.462 176.117 0.001 0.000 1.453 205 I CA -0.460 60.823 61.300 -0.029 0.000 0.891 205 I CB -0.692 37.304 38.000 -0.006 0.000 1.887 205 I HN -0.021 8.181 8.210 -0.013 0.000 0.546 206 L N 0.440 121.662 121.223 -0.002 0.000 2.358 206 L HA 0.382 4.732 4.340 0.018 0.000 0.268 206 L C 0.093 176.964 176.870 0.003 0.000 1.032 206 L CA -0.688 54.158 54.840 0.010 0.000 0.805 206 L CB 0.825 42.894 42.059 0.016 0.000 1.253 206 L HN -0.476 7.744 8.230 -0.016 0.000 0.452 207 N N 2.493 121.197 118.700 0.007 0.000 3.083 207 N HA 0.085 4.825 4.740 0.000 0.000 0.260 207 N C -1.336 174.176 175.510 0.003 0.000 1.163 207 N CA -0.267 52.785 53.050 0.004 0.000 1.060 207 N CB -0.162 38.329 38.487 0.006 0.000 1.345 207 N HN 0.197 8.584 8.380 0.012 0.000 0.515 208 E N 0.000 120.200 120.200 0.000 0.000 2.725 208 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 208 E CA 0.000 56.400 56.400 0.000 0.000 0.976 208 E CB 0.000 29.701 29.700 0.001 0.000 0.812 208 E HN 0.000 8.358 8.360 -0.003 0.000 0.440