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 2dt7_1_B DATA FIRST_RESID 133 DATA SEQUENCE GAQVIQETIV PKEPPPEFEF IADPPSISAF DLDVVKLTAQ FVARNGRQFL DATA SEQUENCE TQLMQKEQRN YQFDFLRPQH SLFNYFTKLV EQYTK 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 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 133 G C 0.000 174.899 174.900 -0.001 0.000 0.946 133 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 134 A N 0.969 123.789 122.820 -0.001 0.000 2.248 134 A HA 0.014 4.334 4.320 -0.001 0.000 0.210 134 A C 0.362 177.946 177.584 -0.001 0.000 1.174 134 A CA 0.293 52.329 52.037 -0.001 0.000 0.750 134 A CB 0.163 19.162 19.000 -0.001 0.000 0.780 134 A HN -0.038 8.111 8.150 -0.001 0.000 0.478 135 Q N -1.041 118.758 119.800 -0.001 0.000 2.286 135 Q HA -0.027 4.312 4.340 -0.002 0.000 0.267 135 Q C -0.975 175.025 176.000 -0.001 0.000 1.028 135 Q CA 0.370 56.172 55.803 -0.001 0.000 0.901 135 Q CB 0.194 28.931 28.738 -0.002 0.000 1.183 135 Q HN -0.249 7.912 8.270 -0.001 0.108 0.392 136 V N 2.024 121.937 119.914 -0.002 0.000 3.036 136 V HA 0.275 4.394 4.120 -0.002 0.000 0.288 136 V C -1.484 174.608 176.094 -0.002 0.000 1.407 136 V CA -0.338 61.961 62.300 -0.002 0.000 0.983 136 V CB 1.971 33.793 31.823 -0.001 0.000 1.128 136 V HN 0.049 8.238 8.190 -0.002 0.000 0.439 137 I N 5.405 125.974 120.570 -0.002 0.000 2.608 137 I HA 0.296 4.464 4.170 -0.003 0.000 0.295 137 I C -1.340 174.776 176.117 -0.002 0.000 1.049 137 I CA -0.687 60.612 61.300 -0.002 0.000 1.063 137 I CB 2.236 40.234 38.000 -0.003 0.000 1.248 137 I HN 0.117 8.326 8.210 -0.002 0.000 0.424 138 Q N 4.424 124.223 119.800 -0.002 0.000 2.348 138 Q HA 0.231 4.570 4.340 -0.002 0.000 0.265 138 Q C -0.989 175.009 176.000 -0.002 0.000 0.998 138 Q CA -0.302 55.500 55.803 -0.002 0.000 0.831 138 Q CB 1.011 29.748 28.738 -0.002 0.000 1.251 138 Q HN 0.176 8.444 8.270 -0.003 0.000 0.456 139 E N 3.852 124.051 120.200 -0.002 0.000 2.593 139 E HA 0.249 4.598 4.350 -0.002 0.000 0.232 139 E C -1.007 175.593 176.600 -0.001 0.000 1.026 139 E CA -0.065 56.334 56.400 -0.002 0.000 0.772 139 E CB 0.320 30.019 29.700 -0.002 0.000 1.310 139 E HN 0.275 8.635 8.360 -0.001 0.000 0.413 140 T N 2.582 117.135 114.554 -0.001 0.000 2.940 140 T HA 0.414 4.764 4.350 0.000 0.000 0.288 140 T C -0.580 174.120 174.700 -0.000 0.000 1.045 140 T CA -0.657 61.443 62.100 -0.000 0.000 1.018 140 T CB 0.816 69.684 68.868 -0.000 0.000 1.151 140 T HN -0.028 8.211 8.240 -0.002 0.000 0.529 141 I N 0.495 121.066 120.570 0.001 0.000 3.206 141 I HA 0.253 4.423 4.170 0.001 0.000 0.313 141 I C -2.165 173.953 176.117 0.002 0.000 1.103 141 I CA -1.240 60.061 61.300 0.001 0.000 0.985 141 I CB 1.828 39.829 38.000 0.002 0.000 1.240 141 I HN 0.198 8.408 8.210 0.001 0.000 0.464 142 V N -1.355 118.561 119.914 0.002 0.000 3.007 142 V HA 0.529 4.651 4.120 0.003 0.000 0.311 142 V C -1.561 174.535 176.094 0.004 0.000 1.120 142 V CA -2.728 59.573 62.300 0.003 0.000 0.980 142 V CB 0.781 32.606 31.823 0.002 0.000 1.033 142 V HN -0.187 8.004 8.190 0.002 0.000 0.429 143 P HA 0.030 4.453 4.420 0.005 0.000 0.229 143 P C -0.981 176.323 177.300 0.006 0.000 1.160 143 P CA 0.818 63.921 63.100 0.005 0.000 0.777 143 P CB 0.324 32.027 31.700 0.005 0.000 0.814 144 K N -0.365 120.039 120.400 0.006 0.000 2.266 144 K HA 0.181 4.506 4.320 0.008 0.000 0.274 144 K C -0.868 175.736 176.600 0.007 0.000 1.090 144 K CA -0.345 55.947 56.287 0.007 0.000 0.925 144 K CB -0.367 32.137 32.500 0.007 0.000 1.225 144 K HN -0.272 7.921 8.250 0.005 0.060 0.458 145 E N 4.397 124.602 120.200 0.008 0.000 3.626 145 E HA 0.231 4.585 4.350 0.006 0.000 0.245 145 E C -1.679 174.928 176.600 0.011 0.000 1.236 145 E CA -2.735 53.670 56.400 0.008 0.000 1.072 145 E CB 0.334 30.038 29.700 0.007 0.000 1.309 145 E HN 0.306 8.671 8.360 0.009 0.000 0.400 146 P HA 0.294 4.726 4.420 0.019 0.000 0.273 146 P C -1.825 175.489 177.300 0.023 0.000 1.250 146 P CA -1.198 61.914 63.100 0.020 0.000 0.793 146 P CB -0.095 31.619 31.700 0.023 0.000 1.011 147 P HA 0.209 4.647 4.420 0.031 0.000 0.274 147 P C -1.972 175.358 177.300 0.049 0.000 1.246 147 P CA -1.588 61.533 63.100 0.036 0.000 0.795 147 P CB -0.593 31.130 31.700 0.038 0.000 1.006 148 P HA 0.063 4.511 4.420 0.047 0.000 0.273 148 P C -0.628 176.758 177.300 0.142 0.000 1.319 148 P CA -0.132 63.014 63.100 0.076 0.000 0.885 148 P CB -0.095 31.645 31.700 0.068 0.000 1.015 149 E N 4.692 124.993 120.200 0.168 0.000 2.515 149 E HA 0.047 4.489 4.350 0.153 0.000 0.315 149 E C -1.301 175.504 176.600 0.343 0.000 1.523 149 E CA -0.004 56.514 56.400 0.196 0.000 1.704 149 E CB -0.717 29.070 29.700 0.144 0.000 1.395 149 E HN 0.288 8.729 8.360 0.135 0.000 0.490 150 F N -0.186 119.794 119.950 0.050 0.000 2.640 150 F HA 0.189 4.735 4.527 0.032 0.000 0.324 150 F C 0.293 176.140 175.800 0.077 0.000 1.077 150 F CA -1.107 56.921 58.000 0.046 0.000 0.965 150 F CB 2.481 41.502 39.000 0.035 0.000 1.351 150 F HN -0.526 7.890 8.300 0.324 0.079 0.487 151 E N 1.209 121.453 120.200 0.072 0.000 2.421 151 E HA 0.118 4.560 4.350 0.153 0.000 0.253 151 E C -1.726 174.975 176.600 0.169 0.000 1.277 151 E CA -0.162 56.264 56.400 0.043 0.000 0.968 151 E CB 0.980 30.556 29.700 -0.207 0.000 1.040 151 E HN 0.153 8.418 8.360 -0.159 0.000 0.512 152 F N -1.312 118.662 119.950 0.040 0.000 2.593 152 F HA 0.588 5.148 4.527 0.055 0.000 0.320 152 F C -1.470 174.344 175.800 0.023 0.000 1.060 152 F CA -1.290 56.733 58.000 0.038 0.000 0.940 152 F CB 1.159 40.174 39.000 0.026 0.000 1.268 152 F HN -0.032 7.900 8.300 -0.613 0.000 0.475 153 I N 0.317 120.956 120.570 0.114 0.000 2.982 153 I HA 0.194 4.300 4.170 -0.107 0.000 0.312 153 I C -1.257 174.947 176.117 0.145 0.000 1.041 153 I CA -1.793 59.523 61.300 0.027 0.000 1.053 153 I CB 1.531 39.543 38.000 0.021 0.000 1.248 153 I HN -0.130 8.209 8.210 0.215 0.000 0.471 154 A N 2.453 125.321 122.820 0.079 0.000 2.646 154 A HA 0.138 4.520 4.320 0.105 0.000 0.312 154 A C -1.103 176.502 177.584 0.035 0.000 1.245 154 A CA -0.103 51.984 52.037 0.084 0.000 0.755 154 A CB 0.255 19.312 19.000 0.096 0.000 1.132 154 A HN 0.109 8.272 8.150 0.023 0.000 0.458 155 D N 2.501 122.920 120.400 0.031 0.000 3.026 155 D HA -0.158 4.493 4.640 0.018 0.000 0.248 155 D C -1.860 174.447 176.300 0.011 0.000 1.100 155 D CA -0.157 53.852 54.000 0.015 0.000 0.855 155 D CB 0.333 41.132 40.800 -0.001 0.000 1.011 155 D HN 0.148 8.544 8.370 0.043 0.000 0.423 156 P HA 0.150 4.573 4.420 0.004 0.000 0.271 156 P C -1.994 175.308 177.300 0.004 0.000 1.244 156 P CA -0.957 62.149 63.100 0.010 0.000 0.793 156 P CB -0.074 31.638 31.700 0.020 0.000 0.984 157 P HA 0.034 4.450 4.420 -0.008 0.000 0.275 157 P C -0.081 177.214 177.300 -0.008 0.000 1.227 157 P CA 0.283 63.379 63.100 -0.006 0.000 0.781 157 P CB 0.022 31.717 31.700 -0.008 0.000 0.906 158 S N -0.268 115.421 115.700 -0.017 0.000 3.522 158 S HA -0.256 4.186 4.470 -0.046 0.000 0.829 158 S C -0.476 174.109 174.600 -0.026 0.000 1.219 158 S CA 0.135 58.315 58.200 -0.033 0.000 1.016 158 S CB 0.461 63.639 63.200 -0.035 0.000 0.587 158 S HN -0.060 8.240 8.310 -0.018 0.000 0.357 159 I N 2.663 123.203 120.570 -0.050 0.000 2.696 159 I HA 0.022 4.192 4.170 0.000 0.000 0.284 159 I C -0.042 176.075 176.117 -0.001 0.000 1.129 159 I CA -0.285 60.999 61.300 -0.027 0.000 1.410 159 I CB 1.205 39.166 38.000 -0.065 0.000 1.399 159 I HN -0.004 8.151 8.210 -0.091 0.000 0.579 160 S N 7.013 122.733 115.700 0.033 0.000 2.593 160 S HA 0.081 4.580 4.470 0.049 0.000 0.269 160 S C 1.008 175.657 174.600 0.082 0.000 1.334 160 S CA -0.624 57.613 58.200 0.062 0.000 1.015 160 S CB 1.145 64.395 63.200 0.083 0.000 0.912 160 S HN -0.076 8.257 8.310 0.038 0.000 0.541 161 A N 1.884 124.757 122.820 0.089 0.000 1.972 161 A HA -0.217 4.136 4.320 0.055 0.000 0.219 161 A C 1.779 179.433 177.584 0.118 0.000 1.169 161 A CA 2.592 54.676 52.037 0.078 0.000 0.635 161 A CB -0.635 18.397 19.000 0.053 0.000 0.810 161 A HN 0.684 8.884 8.150 0.083 0.000 0.446 162 F N -0.400 119.550 119.950 0.001 0.000 2.039 162 F HA -0.302 4.222 4.527 -0.004 0.000 0.294 162 F C 1.487 177.275 175.800 -0.019 0.000 1.130 162 F CA 1.976 59.973 58.000 -0.005 0.000 1.189 162 F CB 0.080 39.081 39.000 0.002 0.000 0.983 162 F HN -0.258 8.186 8.300 0.282 0.024 0.471 163 D N -0.380 120.212 120.400 0.319 0.000 2.149 163 D HA -0.326 4.407 4.640 0.154 0.000 0.198 163 D C 2.369 178.709 176.300 0.065 0.000 0.990 163 D CA 3.414 57.495 54.000 0.135 0.000 0.839 163 D CB -0.340 40.485 40.800 0.042 0.000 0.948 163 D HN -0.651 7.876 8.370 0.261 0.000 0.460 164 L N -0.471 120.804 121.223 0.088 0.000 2.013 164 L HA -0.385 4.045 4.340 0.150 0.000 0.212 164 L C 1.303 178.238 176.870 0.109 0.000 1.073 164 L CA 3.614 58.518 54.840 0.107 0.000 0.753 164 L CB -0.171 41.935 42.059 0.078 0.000 0.890 164 L HN 0.089 8.370 8.230 0.100 0.009 0.432 165 D N -1.497 118.943 120.400 0.068 0.000 2.117 165 D HA -0.280 4.389 4.640 0.049 0.000 0.198 165 D C 2.176 178.489 176.300 0.021 0.000 0.982 165 D CA 3.302 57.321 54.000 0.031 0.000 0.828 165 D CB -0.010 40.770 40.800 -0.032 0.000 0.967 165 D HN -0.711 7.701 8.370 0.070 0.000 0.464 166 V N 0.504 120.434 119.914 0.027 0.000 2.287 166 V HA -0.486 3.644 4.120 0.016 0.000 0.248 166 V C 2.269 178.337 176.094 -0.044 0.000 1.053 166 V CA 4.416 66.723 62.300 0.011 0.000 1.027 166 V CB -0.489 31.371 31.823 0.063 0.000 0.646 166 V HN -0.148 8.085 8.190 0.072 0.000 0.447 167 V N 0.408 120.213 119.914 -0.181 0.000 2.261 167 V HA -0.579 3.200 4.120 -0.568 0.000 0.246 167 V C 1.801 177.929 176.094 0.057 0.000 1.047 167 V CA 5.106 67.238 62.300 -0.280 0.000 1.015 167 V CB -0.736 30.904 31.823 -0.305 0.000 0.642 167 V HN 0.627 8.730 8.190 -0.145 0.000 0.446 168 K N -0.474 119.973 120.400 0.078 0.000 2.009 168 K HA -0.448 3.986 4.320 0.190 0.000 0.210 168 K C 2.337 178.964 176.600 0.045 0.000 1.049 168 K CA 3.791 60.145 56.287 0.113 0.000 0.929 168 K CB -0.272 32.305 32.500 0.129 0.000 0.714 168 K HN -0.587 7.709 8.250 0.077 0.000 0.440 169 L N -0.265 120.986 121.223 0.047 0.000 1.997 169 L HA -0.390 4.090 4.340 0.058 -0.105 0.216 169 L C 1.963 178.923 176.870 0.150 0.000 1.074 169 L CA 3.190 58.063 54.840 0.055 0.000 0.763 169 L CB -0.292 41.765 42.059 -0.004 0.000 0.890 169 L HN 0.562 8.710 8.230 0.042 0.107 0.434 170 T N 0.359 115.043 114.554 0.217 0.000 2.652 170 T HA -0.466 4.096 4.350 0.354 0.000 0.267 170 T C 1.884 176.904 174.700 0.534 0.000 1.039 170 T CA 4.752 67.094 62.100 0.403 0.000 1.153 170 T CB -0.416 68.752 68.868 0.501 0.000 0.863 170 T HN -0.083 8.262 8.240 0.176 0.000 0.428 171 A N 0.615 123.734 122.820 0.499 0.000 1.978 171 A HA -0.327 4.156 4.320 0.271 0.000 0.220 171 A C 2.457 180.136 177.584 0.157 0.000 1.170 171 A CA 3.034 55.253 52.037 0.304 0.000 0.636 171 A CB -0.991 18.129 19.000 0.199 0.000 0.810 171 A HN 0.340 8.654 8.150 0.452 0.107 0.448 172 Q N -1.050 118.706 119.800 -0.074 0.000 2.049 172 Q HA -0.329 3.711 4.340 -0.500 0.000 0.198 172 Q C 2.636 178.629 176.000 -0.012 0.000 0.971 172 Q CA 3.119 58.740 55.803 -0.305 0.000 0.833 172 Q CB 0.188 28.652 28.738 -0.457 0.000 0.896 172 Q HN 0.022 8.164 8.270 -0.028 0.111 0.434 173 F N -1.002 118.910 119.950 -0.062 0.000 2.134 173 F HA -0.334 4.055 4.527 -0.230 0.000 0.299 173 F C 2.149 177.859 175.800 -0.151 0.000 1.097 173 F CA 3.706 61.627 58.000 -0.131 0.000 1.264 173 F CB -0.008 38.988 39.000 -0.008 0.000 1.001 173 F HN -0.212 8.413 8.300 0.542 0.000 0.479 174 V N -3.722 116.413 119.914 0.369 0.000 2.407 174 V HA -0.383 4.053 4.120 0.527 0.000 0.248 174 V C 1.502 177.684 176.094 0.146 0.000 1.055 174 V CA 3.718 66.252 62.300 0.389 0.000 1.049 174 V CB -0.263 31.859 31.823 0.498 0.000 0.662 174 V HN 0.223 8.710 8.190 0.494 0.000 0.455 175 A N -2.607 120.265 122.820 0.085 0.000 2.119 175 A HA -0.251 4.092 4.320 0.037 0.000 0.217 175 A C 1.156 178.724 177.584 -0.028 0.000 1.153 175 A CA 2.495 54.554 52.037 0.037 0.000 0.692 175 A CB -0.587 18.465 19.000 0.088 0.000 0.799 175 A HN -0.307 7.912 8.150 0.115 0.000 0.458 176 R N -3.752 116.684 120.500 -0.107 0.000 2.189 176 R HA -0.099 4.159 4.340 -0.137 0.000 0.203 176 R C 0.993 177.180 176.300 -0.189 0.000 1.012 176 R CA 2.058 58.047 56.100 -0.185 0.000 1.015 176 R CB 0.668 30.769 30.300 -0.332 0.000 0.938 176 R HN -0.502 7.524 8.270 -0.111 0.178 0.472 177 N N -4.816 113.761 118.700 -0.205 0.000 2.227 177 N HA 0.138 4.796 4.740 -0.136 0.000 0.196 177 N C -0.060 175.449 175.510 -0.002 0.000 1.142 177 N CA 0.160 53.115 53.050 -0.159 0.000 0.887 177 N CB 2.069 40.339 38.487 -0.361 0.000 1.022 177 N HN -0.361 7.889 8.380 -0.216 0.000 0.500 178 G N 0.853 109.680 108.800 0.045 0.000 2.712 178 G HA2 -0.299 3.703 3.960 0.069 0.000 0.683 178 G HA3 -0.299 3.704 3.960 0.072 0.000 0.683 178 G C -1.000 174.002 174.900 0.170 0.000 1.320 178 G CA -0.608 44.546 45.100 0.090 0.000 0.847 178 G HN -0.061 8.151 8.290 0.026 0.094 0.553 179 R N 0.862 121.445 120.500 0.139 0.000 2.117 179 R HA -0.347 4.105 4.340 0.186 0.000 0.243 179 R C 1.265 177.661 176.300 0.160 0.000 1.143 179 R CA 2.708 58.900 56.100 0.154 0.000 0.968 179 R CB -0.411 29.956 30.300 0.113 0.000 0.863 179 R HN 0.422 8.753 8.270 0.101 0.000 0.444 180 Q N -1.132 118.753 119.800 0.142 0.000 2.045 180 Q HA -0.334 4.059 4.340 0.089 0.000 0.206 180 Q C 2.196 178.291 176.000 0.157 0.000 0.991 180 Q CA 3.081 58.959 55.803 0.125 0.000 0.851 180 Q CB -0.639 28.164 28.738 0.109 0.000 0.911 180 Q HN 0.071 8.403 8.270 0.124 0.013 0.418 181 F N -0.192 119.795 119.950 0.063 0.000 2.126 181 F HA -0.359 4.201 4.527 0.056 0.000 0.299 181 F C 1.179 177.030 175.800 0.085 0.000 1.096 181 F CA 3.024 61.069 58.000 0.074 0.000 1.255 181 F CB -0.047 39.012 39.000 0.099 0.000 0.997 181 F HN -0.727 7.788 8.300 0.358 0.000 0.479 182 L N -1.517 119.815 121.223 0.182 0.000 1.994 182 L HA -0.495 3.876 4.340 0.051 0.000 0.208 182 L C 1.603 178.468 176.870 -0.008 0.000 1.071 182 L CA 3.478 58.387 54.840 0.115 0.000 0.745 182 L CB -0.270 41.959 42.059 0.282 0.000 0.892 182 L HN -0.761 7.598 8.230 0.347 0.080 0.431 183 T N 0.410 114.982 114.554 0.031 0.000 2.759 183 T HA -0.462 3.892 4.350 0.007 0.000 0.269 183 T C 2.234 176.889 174.700 -0.074 0.000 1.042 183 T CA 4.765 66.864 62.100 -0.002 0.000 1.140 183 T CB -0.430 68.455 68.868 0.029 0.000 0.864 183 T HN 0.180 8.471 8.240 0.085 0.000 0.455 184 Q N 0.561 120.292 119.800 -0.114 0.000 2.050 184 Q HA -0.348 3.923 4.340 -0.115 0.000 0.202 184 Q C 2.270 178.123 176.000 -0.244 0.000 0.980 184 Q CA 3.508 59.214 55.803 -0.162 0.000 0.840 184 Q CB -0.165 28.474 28.738 -0.165 0.000 0.898 184 Q HN -0.399 7.723 8.270 -0.091 0.093 0.424 185 L N -0.694 120.325 121.223 -0.340 0.000 2.042 185 L HA -0.377 3.673 4.340 -0.483 0.000 0.210 185 L C 2.185 178.851 176.870 -0.340 0.000 1.076 185 L CA 3.086 57.675 54.840 -0.418 0.000 0.749 185 L CB -0.205 41.598 42.059 -0.427 0.000 0.893 185 L HN -0.530 7.474 8.230 -0.375 0.000 0.432 186 M N -5.415 114.056 119.600 -0.214 0.000 2.446 186 M HA -0.432 3.946 4.480 -0.170 0.000 0.263 186 M C 1.074 177.288 176.300 -0.143 0.000 1.066 186 M CA 3.118 58.325 55.300 -0.154 0.000 1.087 186 M CB -0.362 32.191 32.600 -0.079 0.000 1.406 186 M HN -0.332 7.779 8.290 -0.176 0.073 0.459 187 Q N -2.516 117.192 119.800 -0.153 0.000 2.159 187 Q HA -0.025 4.256 4.340 -0.099 0.000 0.194 187 Q C 2.776 178.684 176.000 -0.153 0.000 0.968 187 Q CA 1.585 57.313 55.803 -0.125 0.000 0.837 187 Q CB -0.152 28.526 28.738 -0.101 0.000 0.920 187 Q HN -0.398 7.574 8.270 -0.177 0.192 0.485 188 K N 0.159 120.440 120.400 -0.198 0.000 2.103 188 K HA -0.247 3.979 4.320 -0.158 0.000 0.207 188 K C 1.817 178.266 176.600 -0.252 0.000 1.048 188 K CA 2.851 59.010 56.287 -0.212 0.000 0.930 188 K CB -0.257 32.104 32.500 -0.233 0.000 0.716 188 K HN -0.308 7.817 8.250 -0.210 0.000 0.444 189 E N -2.008 117.981 120.200 -0.351 0.000 2.496 189 E HA 0.319 4.509 4.350 -0.266 0.000 0.200 189 E C 0.959 177.446 176.600 -0.188 0.000 1.016 189 E CA -1.250 54.934 56.400 -0.361 0.000 0.962 189 E CB -0.332 28.863 29.700 -0.841 0.000 1.071 189 E HN -0.396 7.726 8.360 -0.397 0.000 0.457 190 Q N -1.530 118.184 119.800 -0.144 0.000 2.152 190 Q HA -0.314 3.975 4.340 -0.084 0.000 0.206 190 Q C 0.614 176.590 176.000 -0.039 0.000 0.985 190 Q CA 2.886 58.639 55.803 -0.083 0.000 0.863 190 Q CB -0.276 28.419 28.738 -0.072 0.000 0.904 190 Q HN -0.603 7.404 8.270 -0.159 0.168 0.422 191 R N -3.693 116.787 120.500 -0.035 0.000 2.334 191 R HA 0.051 4.403 4.340 0.021 0.000 0.220 191 R C -0.560 175.755 176.300 0.025 0.000 0.917 191 R CA -0.173 55.928 56.100 0.002 0.000 1.073 191 R CB -0.052 30.246 30.300 -0.004 0.000 1.056 191 R HN 0.001 8.222 8.270 -0.059 0.013 0.506 192 N N 0.820 119.524 118.700 0.006 0.000 2.485 192 N HA 0.093 4.811 4.740 -0.037 0.000 0.243 192 N C 0.454 175.960 175.510 -0.006 0.000 0.987 192 N CA -1.951 51.090 53.050 -0.014 0.000 0.940 192 N CB 0.526 39.030 38.487 0.028 0.000 1.122 192 N HN -0.289 7.898 8.380 -0.013 0.186 0.509 193 Y N 5.817 126.139 120.300 0.036 0.000 2.298 193 Y HA -0.366 4.197 4.550 0.022 0.000 0.287 193 Y C 1.465 177.354 175.900 -0.018 0.000 1.164 193 Y CA 1.836 59.951 58.100 0.024 0.000 1.229 193 Y CB -1.066 37.421 38.460 0.044 0.000 0.977 193 Y HN 0.706 9.077 8.280 0.151 0.000 0.538 194 Q N -0.728 118.826 119.800 -0.411 0.000 2.364 194 Q HA -0.198 4.063 4.340 -0.132 0.000 0.207 194 Q C 1.324 177.067 176.000 -0.429 0.000 0.970 194 Q CA 2.182 57.783 55.803 -0.338 0.000 0.888 194 Q CB -0.129 28.325 28.738 -0.473 0.000 0.951 194 Q HN -0.289 7.789 8.270 -0.783 -0.277 0.469 195 F N -3.620 116.138 119.950 -0.320 0.000 2.695 195 F HA 0.159 4.104 4.527 -0.970 0.000 0.303 195 F C 0.635 176.056 175.800 -0.632 0.000 1.091 195 F CA 0.362 58.004 58.000 -0.597 0.000 1.300 195 F CB 0.701 39.444 39.000 -0.428 0.000 1.071 195 F HN -0.099 8.010 8.300 -0.041 0.167 0.578 196 D N 1.840 122.078 120.400 -0.270 0.000 2.264 196 D HA -0.286 4.282 4.640 -0.120 0.000 0.208 196 D C 1.559 177.682 176.300 -0.295 0.000 0.966 196 D CA 3.189 57.079 54.000 -0.183 0.000 0.864 196 D CB -0.008 40.803 40.800 0.018 0.000 0.933 196 D HN -0.141 7.927 8.370 -0.175 0.198 0.499 197 F N -4.982 114.703 119.950 -0.442 0.000 2.333 197 F HA -0.123 4.234 4.527 -0.282 0.000 0.300 197 F C 0.511 176.252 175.800 -0.097 0.000 1.083 197 F CA 0.632 58.426 58.000 -0.343 0.000 1.395 197 F CB -0.888 37.901 39.000 -0.352 0.000 1.056 197 F HN -0.525 7.403 8.300 -0.562 0.034 0.529 198 L N -3.466 117.384 121.223 -0.622 0.000 2.275 198 L HA -0.274 3.796 4.340 -0.449 0.000 0.215 198 L C -0.009 176.960 176.870 0.164 0.000 1.119 198 L CA 1.144 55.780 54.840 -0.340 0.000 0.790 198 L CB -0.337 41.462 42.059 -0.433 0.000 0.919 198 L HN -0.761 6.730 8.230 -0.970 0.156 0.443 199 R N -3.235 117.290 120.500 0.043 0.000 2.457 199 R HA 0.204 4.489 4.340 -0.092 0.000 0.284 199 R C -1.366 174.786 176.300 -0.246 0.000 1.024 199 R CA -2.488 53.572 56.100 -0.067 0.000 1.025 199 R CB 0.325 30.590 30.300 -0.058 0.000 1.063 199 R HN -0.566 7.510 8.270 -0.041 0.170 0.493 200 P HA -0.160 3.307 4.420 -1.588 0.000 0.228 200 P C -0.012 177.147 177.300 -0.234 0.000 1.151 200 P CA 1.490 64.002 63.100 -0.980 0.000 0.770 200 P CB 0.121 31.259 31.700 -0.936 0.000 0.786 201 Q N -3.391 116.352 119.800 -0.095 0.000 2.364 201 Q HA -0.186 4.148 4.340 -0.010 0.000 0.209 201 Q C -0.029 176.043 176.000 0.121 0.000 0.977 201 Q CA 1.225 57.038 55.803 0.017 0.000 0.885 201 Q CB 0.006 28.760 28.738 0.027 0.000 0.941 201 Q HN 0.009 8.127 8.270 -0.132 0.072 0.464 202 H N -1.076 118.047 119.070 0.088 0.000 2.479 202 H HA 0.163 4.792 4.556 0.121 0.000 0.335 202 H C 0.636 176.094 175.328 0.216 0.000 1.142 202 H CA -0.256 55.888 56.048 0.161 0.000 1.234 202 H CB 2.589 32.487 29.762 0.227 0.000 1.503 202 H HN -0.574 7.819 8.280 0.274 0.052 0.510 203 S N 4.926 120.749 115.700 0.205 0.000 2.402 203 S HA -0.162 4.443 4.470 0.225 0.000 0.229 203 S C 1.670 176.471 174.600 0.335 0.000 1.021 203 S CA 2.184 60.516 58.200 0.220 0.000 0.974 203 S CB -0.047 63.218 63.200 0.108 0.000 0.800 203 S HN 0.703 9.009 8.310 -0.005 0.000 0.484 204 L N 0.637 122.121 121.223 0.434 0.000 2.187 204 L HA -0.375 4.180 4.340 0.358 0.000 0.213 204 L C 1.030 178.192 176.870 0.487 0.000 1.100 204 L CA 2.311 57.412 54.840 0.435 0.000 0.765 204 L CB -0.636 41.680 42.059 0.428 0.000 0.904 204 L HN -0.480 8.033 8.230 0.496 0.015 0.437 205 F N 0.429 120.614 119.950 0.392 0.000 2.126 205 F HA -0.417 4.545 4.527 0.537 -0.113 0.299 205 F C 1.513 177.535 175.800 0.369 0.000 1.096 205 F CA 3.368 61.617 58.000 0.416 0.000 1.255 205 F CB 0.029 39.217 39.000 0.314 0.000 0.997 205 F HN -0.400 8.147 8.300 0.670 0.155 0.479 206 N N -1.165 117.743 118.700 0.347 0.000 2.058 206 N HA -0.438 4.353 4.740 0.086 0.000 0.191 206 N C 1.983 177.559 175.510 0.110 0.000 1.037 206 N CA 3.994 57.152 53.050 0.180 0.000 0.848 206 N CB -0.136 38.486 38.487 0.226 0.000 1.021 206 N HN -0.371 8.285 8.380 0.471 0.007 0.422 207 Y N 1.096 121.438 120.300 0.070 0.000 2.128 207 Y HA -0.412 4.139 4.550 0.002 0.000 0.284 207 Y C 1.789 177.699 175.900 0.017 0.000 1.154 207 Y CA 2.889 61.010 58.100 0.035 0.000 1.149 207 Y CB -0.122 38.371 38.460 0.055 0.000 0.976 207 Y HN -0.814 7.685 8.280 0.364 0.000 0.505 208 F N -0.682 119.132 119.950 -0.225 0.000 2.046 208 F HA -0.506 3.784 4.527 -0.395 0.000 0.297 208 F C 1.750 177.387 175.800 -0.271 0.000 1.123 208 F CA 3.645 61.485 58.000 -0.267 0.000 1.199 208 F CB 0.025 39.016 39.000 -0.016 0.000 0.972 208 F HN 0.381 8.853 8.300 0.287 0.000 0.474 209 T N 0.608 114.776 114.554 -0.642 0.000 2.720 209 T HA -0.430 3.392 4.350 -0.880 0.000 0.268 209 T C 2.062 176.495 174.700 -0.444 0.000 1.037 209 T CA 4.288 65.976 62.100 -0.687 0.000 1.144 209 T CB -0.345 68.075 68.868 -0.746 0.000 0.864 209 T HN 0.407 8.273 8.240 -0.443 0.108 0.444 210 K N 0.093 120.301 120.400 -0.319 0.000 2.148 210 K HA -0.239 3.967 4.320 -0.189 0.000 0.204 210 K C 2.784 179.198 176.600 -0.310 0.000 1.050 210 K CA 3.068 59.216 56.287 -0.231 0.000 0.942 210 K CB -0.254 32.171 32.500 -0.124 0.000 0.724 210 K HN -0.423 7.661 8.250 -0.278 0.000 0.446 211 L N -0.774 120.194 121.223 -0.425 0.000 2.072 211 L HA -0.326 3.678 4.340 -0.560 0.000 0.205 211 L C 1.759 178.389 176.870 -0.400 0.000 1.079 211 L CA 2.803 57.344 54.840 -0.498 0.000 0.752 211 L CB -0.062 41.717 42.059 -0.468 0.000 0.906 211 L HN -0.386 7.435 8.230 -0.465 0.130 0.436 212 V N 0.657 120.357 119.914 -0.356 0.000 2.287 212 V HA -0.572 3.696 4.120 0.010 -0.142 0.248 212 V C 2.417 178.425 176.094 -0.142 0.000 1.053 212 V CA 4.299 66.478 62.300 -0.201 0.000 1.027 212 V CB -0.237 31.382 31.823 -0.340 0.000 0.646 212 V HN -0.028 7.835 8.190 -0.545 0.000 0.447 213 E N -3.322 116.763 120.200 -0.192 0.000 2.209 213 E HA -0.266 4.026 4.350 -0.097 0.000 0.196 213 E C 2.670 179.184 176.600 -0.145 0.000 0.993 213 E CA 2.603 58.919 56.400 -0.139 0.000 0.819 213 E CB -0.789 28.831 29.700 -0.133 0.000 0.745 213 E HN -0.488 7.724 8.360 -0.247 0.000 0.477 214 Q N -2.351 117.306 119.800 -0.238 0.000 2.250 214 Q HA -0.115 4.116 4.340 -0.181 0.000 0.200 214 Q C 1.727 177.583 176.000 -0.240 0.000 0.941 214 Q CA 2.018 57.654 55.803 -0.277 0.000 0.872 214 Q CB 0.588 29.076 28.738 -0.418 0.000 0.965 214 Q HN -0.579 7.342 8.270 -0.305 0.165 0.480 215 Y N -2.177 118.069 120.300 -0.089 0.000 2.395 215 Y HA -0.074 4.440 4.550 -0.060 0.000 0.293 215 Y C 0.767 176.627 175.900 -0.067 0.000 1.123 215 Y CA 1.206 59.263 58.100 -0.072 0.000 1.227 215 Y CB 0.360 38.777 38.460 -0.071 0.000 1.012 215 Y HN -0.246 7.790 8.280 -0.218 0.113 0.552 216 T N -3.140 111.447 114.554 0.056 0.000 2.913 216 T HA -0.072 4.290 4.350 0.019 0.000 0.297 216 T C -1.037 173.662 174.700 -0.002 0.000 1.029 216 T CA -0.011 62.098 62.100 0.015 0.000 1.104 216 T CB 1.201 70.065 68.868 -0.007 0.000 0.964 216 T HN -0.250 7.998 8.240 0.014 0.000 0.532 217 K N 0.000 120.397 120.400 -0.006 0.000 2.780 217 K HA 0.000 4.311 4.320 -0.014 0.000 0.191 217 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 217 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 217 K HN 0.000 8.246 8.250 -0.007 0.000 0.543