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 2ko4_1_A DATA FIRST_RESID 158 DATA SEQUENCE QRRQLTPQQQ QLVNQMKVAP IPKQLLQRIP NIPPNINTWQ QVTALAQQKL DATA SEQUENCE LTPQDMEAAK EVYKIHQQLL FKARLQQQQA Q 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 158 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 158 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 158 Q CA 0.000 55.799 55.803 -0.006 0.000 1.022 158 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 159 R N 0.418 120.915 120.500 -0.004 0.000 2.080 159 R HA 0.090 4.427 4.340 -0.006 0.000 0.222 159 R C 0.294 176.592 176.300 -0.003 0.000 1.107 159 R CA 0.656 56.754 56.100 -0.004 0.000 0.980 159 R CB 0.619 30.918 30.300 -0.002 0.000 0.879 159 R HN -0.118 8.150 8.270 -0.003 0.000 0.439 160 R N 0.023 120.523 120.500 -0.000 0.000 2.294 160 R HA 0.053 4.395 4.340 0.003 0.000 0.319 160 R C 0.530 176.831 176.300 0.003 0.000 0.984 160 R CA -0.095 56.006 56.100 0.003 0.000 0.861 160 R CB 0.655 30.959 30.300 0.007 0.000 1.104 160 R HN -0.308 7.962 8.270 -0.000 0.000 0.451 161 Q N 3.188 122.990 119.800 0.004 0.000 2.096 161 Q HA -0.134 4.204 4.340 -0.004 0.000 0.197 161 Q C 0.069 176.077 176.000 0.014 0.000 0.964 161 Q CA 2.212 58.016 55.803 0.002 0.000 0.838 161 Q CB 0.811 29.547 28.738 -0.004 0.000 0.906 161 Q HN 0.446 8.871 8.270 0.004 -0.153 0.444 162 L N -4.637 116.603 121.223 0.028 0.000 2.230 162 L HA 0.249 4.610 4.340 0.035 0.000 0.255 162 L C -0.596 176.300 176.870 0.043 0.000 1.039 162 L CA -1.791 53.075 54.840 0.044 0.000 0.846 162 L CB 2.705 44.811 42.059 0.079 0.000 1.419 162 L HN -0.784 7.718 8.230 0.027 -0.256 0.435 163 T N -2.660 111.926 114.554 0.053 0.000 2.652 163 T HA 0.119 4.489 4.350 0.034 0.000 0.319 163 T C -0.056 174.675 174.700 0.051 0.000 1.029 163 T CA -1.658 60.471 62.100 0.048 0.000 0.990 163 T CB -0.202 68.697 68.868 0.051 0.000 1.098 163 T HN 0.066 8.344 8.240 0.062 0.000 0.520 164 P HA -0.081 4.354 4.420 0.025 0.000 0.220 164 P C 1.090 178.413 177.300 0.038 0.000 1.152 164 P CA 2.232 65.351 63.100 0.032 0.000 0.812 164 P CB 0.280 31.994 31.700 0.022 0.000 0.792 165 Q N -3.757 116.081 119.800 0.062 0.000 2.137 165 Q HA -0.195 4.174 4.340 0.049 0.000 0.198 165 Q C 2.212 178.312 176.000 0.166 0.000 0.960 165 Q CA 2.902 58.758 55.803 0.087 0.000 0.847 165 Q CB -0.181 28.616 28.738 0.099 0.000 0.915 165 Q HN 0.165 8.450 8.270 0.062 0.022 0.448 166 Q N -0.971 118.962 119.800 0.222 0.000 2.089 166 Q HA -0.179 4.661 4.340 0.833 0.000 0.195 166 Q C 2.038 178.211 176.000 0.289 0.000 0.963 166 Q CA 2.643 58.695 55.803 0.415 0.000 0.834 166 Q CB 0.319 29.211 28.738 0.257 0.000 0.906 166 Q HN -0.398 7.964 8.270 0.152 0.000 0.452 167 Q N -0.515 119.369 119.800 0.139 0.000 2.291 167 Q HA -0.324 4.080 4.340 0.106 0.000 0.206 167 Q C 2.556 178.567 176.000 0.019 0.000 0.976 167 Q CA 3.018 58.869 55.803 0.080 0.000 0.875 167 Q CB -0.126 28.643 28.738 0.051 0.000 0.927 167 Q HN -0.183 8.050 8.270 0.118 0.107 0.450 168 Q N -2.048 117.742 119.800 -0.017 0.000 2.269 168 Q HA -0.195 4.117 4.340 -0.046 0.000 0.201 168 Q C 1.676 177.582 176.000 -0.157 0.000 0.946 168 Q CA 2.424 58.188 55.803 -0.067 0.000 0.877 168 Q CB -0.097 28.608 28.738 -0.054 0.000 0.963 168 Q HN -0.431 7.800 8.270 0.008 0.044 0.472 169 L N -3.111 117.927 121.223 -0.309 0.000 2.162 169 L HA -0.092 3.981 4.340 -0.445 0.000 0.205 169 L C 1.770 178.376 176.870 -0.440 0.000 1.086 169 L CA 1.222 55.689 54.840 -0.622 0.000 0.778 169 L CB -0.165 40.903 42.059 -1.651 0.000 0.928 169 L HN -0.714 7.366 8.230 -0.250 0.000 0.446 170 V N -3.019 116.778 119.914 -0.196 0.000 2.548 170 V HA -0.433 3.689 4.120 0.004 0.000 0.249 170 V C 1.967 178.035 176.094 -0.044 0.000 1.055 170 V CA 3.170 65.471 62.300 0.002 0.000 1.065 170 V CB -0.130 31.803 31.823 0.182 0.000 0.681 170 V HN -0.253 7.858 8.190 -0.131 0.000 0.462 171 N N -0.158 118.515 118.700 -0.046 0.000 2.364 171 N HA -0.294 4.441 4.740 -0.008 0.000 0.183 171 N C 1.863 177.339 175.510 -0.056 0.000 1.022 171 N CA 3.303 56.332 53.050 -0.034 0.000 0.883 171 N CB -0.008 38.461 38.487 -0.029 0.000 0.965 171 N HN -0.486 7.828 8.380 -0.060 0.030 0.438 172 Q N 0.218 119.964 119.800 -0.090 0.000 2.291 172 Q HA -0.249 4.056 4.340 -0.058 0.000 0.206 172 Q C 2.362 178.321 176.000 -0.068 0.000 0.976 172 Q CA 2.800 58.555 55.803 -0.079 0.000 0.875 172 Q CB -0.240 28.433 28.738 -0.107 0.000 0.927 172 Q HN -0.552 7.487 8.270 -0.120 0.159 0.450 173 M N -2.190 117.337 119.600 -0.121 0.000 2.267 173 M HA -0.311 4.088 4.480 -0.136 0.000 0.263 173 M C 0.994 177.271 176.300 -0.040 0.000 1.063 173 M CA 2.083 57.277 55.300 -0.177 0.000 1.090 173 M CB -0.706 31.586 32.600 -0.514 0.000 1.392 173 M HN -0.270 7.773 8.290 -0.139 0.164 0.422 174 K N -3.410 116.976 120.400 -0.024 0.000 2.439 174 K HA -0.144 4.207 4.320 0.052 0.000 0.197 174 K C 0.915 177.537 176.600 0.038 0.000 1.041 174 K CA 1.387 57.688 56.287 0.024 0.000 0.970 174 K CB 0.493 32.999 32.500 0.010 0.000 0.773 174 K HN -0.643 7.431 8.250 -0.044 0.150 0.479 175 V N -8.469 111.459 119.914 0.024 0.000 3.355 175 V HA 0.365 4.503 4.120 0.030 0.000 0.330 175 V C -1.045 175.062 176.094 0.022 0.000 1.479 175 V CA -1.540 60.773 62.300 0.021 0.000 1.150 175 V CB 1.307 33.134 31.823 0.006 0.000 1.044 175 V HN -0.231 7.763 8.190 0.007 0.200 0.501 176 A N 3.052 125.893 122.820 0.036 0.000 2.325 176 A HA 0.539 4.879 4.320 0.033 0.000 0.333 176 A C -2.502 175.113 177.584 0.051 0.000 1.155 176 A CA -2.550 49.514 52.037 0.043 0.000 0.814 176 A CB 0.247 19.272 19.000 0.041 0.000 1.206 176 A HN -0.708 7.364 8.150 0.050 0.108 0.482 177 P HA 0.152 4.666 4.420 -0.012 -0.101 0.277 177 P C -1.756 175.587 177.300 0.073 0.000 1.240 177 P CA -0.951 62.165 63.100 0.027 0.000 0.798 177 P CB 1.084 32.795 31.700 0.019 0.000 0.979 178 I N 3.049 123.599 120.570 -0.034 0.000 2.312 178 I HA 0.295 4.676 4.170 0.351 0.000 0.290 178 I C -2.300 173.768 176.117 -0.083 0.000 1.008 178 I CA -3.879 57.405 61.300 -0.026 0.000 1.226 178 I CB 0.956 38.720 38.000 -0.394 0.000 1.371 178 I HN 0.948 8.990 8.210 -0.086 0.117 0.468 179 P HA 0.154 4.520 4.420 -0.089 0.000 0.271 179 P C 0.135 177.370 177.300 -0.109 0.000 1.218 179 P CA -0.803 62.222 63.100 -0.124 0.000 0.780 179 P CB 0.905 32.502 31.700 -0.172 0.000 0.901 180 K N 3.731 124.084 120.400 -0.079 0.000 2.044 180 K HA -0.402 3.879 4.320 -0.066 0.000 0.210 180 K C 2.414 178.979 176.600 -0.058 0.000 1.049 180 K CA 4.470 60.719 56.287 -0.063 0.000 0.927 180 K CB -0.484 31.988 32.500 -0.047 0.000 0.713 180 K HN 0.394 8.603 8.250 -0.069 0.000 0.443 181 Q N -0.932 118.832 119.800 -0.059 0.000 2.096 181 Q HA -0.239 4.080 4.340 -0.034 0.000 0.204 181 Q C 1.043 177.016 176.000 -0.044 0.000 0.982 181 Q CA 2.858 58.633 55.803 -0.046 0.000 0.850 181 Q CB -0.419 28.292 28.738 -0.046 0.000 0.901 181 Q HN 0.148 8.379 8.270 -0.065 0.000 0.422 182 L N -5.682 115.497 121.223 -0.073 0.000 2.127 182 L HA -0.114 4.221 4.340 -0.008 0.000 0.203 182 L C 1.479 178.322 176.870 -0.045 0.000 1.080 182 L CA 1.720 56.530 54.840 -0.051 0.000 0.768 182 L CB -0.009 41.979 42.059 -0.119 0.000 0.924 182 L HN -0.646 7.434 8.230 -0.104 0.088 0.444 183 L N -6.215 114.952 121.223 -0.093 0.000 2.095 183 L HA -0.131 4.121 4.340 -0.147 0.000 0.204 183 L C 2.177 179.007 176.870 -0.066 0.000 1.080 183 L CA 2.726 57.497 54.840 -0.116 0.000 0.759 183 L CB -0.108 41.863 42.059 -0.147 0.000 0.914 183 L HN 0.372 8.409 8.230 -0.105 0.130 0.439 184 Q N -0.932 118.837 119.800 -0.051 0.000 2.443 184 Q HA -0.317 4.004 4.340 -0.033 0.000 0.213 184 Q C 1.273 177.264 176.000 -0.016 0.000 0.982 184 Q CA 2.279 58.063 55.803 -0.032 0.000 0.894 184 Q CB -0.489 28.232 28.738 -0.029 0.000 0.947 184 Q HN 0.460 8.558 8.270 -0.058 0.137 0.480 185 R N -4.031 116.463 120.500 -0.010 0.000 2.317 185 R HA -0.000 4.346 4.340 0.011 0.000 0.208 185 R C -0.537 175.777 176.300 0.023 0.000 0.914 185 R CA 0.051 56.158 56.100 0.011 0.000 1.060 185 R CB 0.528 30.841 30.300 0.022 0.000 1.015 185 R HN -0.238 7.835 8.270 -0.020 0.185 0.498 186 I N 1.455 122.029 120.570 0.006 0.000 2.328 186 I HA 0.308 4.505 4.170 0.044 0.000 0.287 186 I C -1.470 174.650 176.117 0.006 0.000 1.012 186 I CA -4.986 56.322 61.300 0.015 0.000 1.195 186 I CB 0.053 38.041 38.000 -0.019 0.000 1.350 186 I HN -0.039 7.926 8.210 -0.015 0.236 0.464 187 P HA -0.212 4.214 4.420 0.010 0.000 0.217 187 P C -1.142 176.163 177.300 0.009 0.000 1.151 187 P CA 1.619 64.728 63.100 0.015 0.000 0.849 187 P CB 0.490 32.204 31.700 0.023 0.000 0.787 188 N N -1.249 117.458 118.700 0.012 0.000 2.573 188 N HA 0.043 4.784 4.740 0.001 0.000 0.262 188 N C -2.022 173.482 175.510 -0.010 0.000 1.029 188 N CA -0.370 52.684 53.050 0.006 0.000 0.882 188 N CB 1.017 39.516 38.487 0.019 0.000 1.204 188 N HN -0.079 8.291 8.380 0.021 0.023 0.519 189 I N 4.434 124.987 120.570 -0.028 0.000 2.715 189 I HA 0.274 4.412 4.170 -0.053 0.000 0.278 189 I C -3.274 172.812 176.117 -0.050 0.000 1.388 189 I CA -3.075 58.191 61.300 -0.057 0.000 1.129 189 I CB 2.232 40.168 38.000 -0.107 0.000 1.422 189 I HN -0.040 8.157 8.210 -0.022 0.000 0.436 190 P HA 0.560 4.962 4.420 -0.029 0.000 0.279 190 P C -1.763 175.512 177.300 -0.041 0.000 1.252 190 P CA -1.872 61.208 63.100 -0.034 0.000 0.811 190 P CB -0.175 31.510 31.700 -0.024 0.000 1.035 191 P HA -0.002 4.393 4.420 -0.042 0.000 0.233 191 P C -0.497 176.785 177.300 -0.030 0.000 1.167 191 P CA 1.109 64.189 63.100 -0.034 0.000 0.770 191 P CB 0.263 31.947 31.700 -0.027 0.000 0.837 192 N N -4.585 114.099 118.700 -0.026 0.000 2.368 192 N HA -0.071 4.658 4.740 -0.020 0.000 0.176 192 N C 0.599 176.095 175.510 -0.024 0.000 1.021 192 N CA 1.365 54.403 53.050 -0.021 0.000 0.888 192 N CB 0.999 39.476 38.487 -0.015 0.000 0.995 192 N HN -0.089 8.209 8.380 -0.026 0.067 0.437 193 I N -2.661 117.891 120.570 -0.030 0.000 2.315 193 I HA -0.273 3.883 4.170 -0.023 0.000 0.233 193 I C -0.090 175.996 176.117 -0.052 0.000 1.067 193 I CA 1.208 62.487 61.300 -0.034 0.000 1.376 193 I CB 0.736 38.716 38.000 -0.035 0.000 1.143 193 I HN -0.604 7.493 8.210 -0.032 0.093 0.421 194 N N -3.763 114.890 118.700 -0.079 0.000 2.678 194 N HA -0.427 4.226 4.740 -0.145 0.000 0.249 194 N C -1.823 173.606 175.510 -0.134 0.000 1.119 194 N CA 1.412 54.396 53.050 -0.111 0.000 0.718 194 N CB -1.279 37.161 38.487 -0.078 0.000 1.060 194 N HN -0.210 8.123 8.380 -0.078 0.000 0.552 195 T N -6.744 107.732 114.554 -0.130 0.000 2.916 195 T HA 0.396 4.669 4.350 -0.128 0.000 0.292 195 T C -0.145 174.489 174.700 -0.109 0.000 1.055 195 T CA -1.948 60.090 62.100 -0.103 0.000 1.009 195 T CB 2.863 71.721 68.868 -0.016 0.000 1.118 195 T HN -0.734 7.395 8.240 -0.107 0.047 0.497 196 W N 1.889 123.170 121.300 -0.032 0.000 2.518 196 W HA -0.347 4.306 4.660 -0.011 0.000 0.273 196 W C 1.772 178.290 176.519 -0.001 0.000 1.247 196 W CA 2.658 59.985 57.345 -0.031 0.000 1.288 196 W CB 0.774 30.177 29.460 -0.095 0.000 1.107 196 W HN 0.360 8.608 8.180 0.113 0.000 0.586 197 Q N -2.925 117.013 119.800 0.230 0.000 2.245 197 Q HA -0.259 4.177 4.340 0.159 0.000 0.201 197 Q C 1.393 177.458 176.000 0.109 0.000 0.955 197 Q CA 2.303 58.194 55.803 0.147 0.000 0.870 197 Q CB -0.752 28.042 28.738 0.093 0.000 0.945 197 Q HN 0.207 8.587 8.270 0.184 0.000 0.461 198 Q N -1.301 118.550 119.800 0.084 0.000 2.123 198 Q HA -0.156 4.214 4.340 0.050 0.000 0.196 198 Q C 1.816 177.853 176.000 0.062 0.000 0.958 198 Q CA 2.167 58.002 55.803 0.054 0.000 0.841 198 Q CB 0.103 28.857 28.738 0.025 0.000 0.915 198 Q HN -0.364 7.954 8.270 0.080 0.000 0.455 199 V N -0.141 119.814 119.914 0.069 0.000 2.324 199 V HA -0.452 3.692 4.120 0.039 0.000 0.250 199 V C 1.163 177.331 176.094 0.123 0.000 1.060 199 V CA 3.632 65.978 62.300 0.076 0.000 1.042 199 V CB -0.043 31.809 31.823 0.049 0.000 0.650 199 V HN -0.758 7.464 8.190 0.054 0.000 0.450 200 T N -3.131 111.523 114.554 0.168 0.000 2.915 200 T HA -0.343 4.095 4.350 0.146 0.000 0.269 200 T C 1.348 176.098 174.700 0.084 0.000 1.071 200 T CA 3.034 65.216 62.100 0.138 0.000 1.132 200 T CB -0.407 68.543 68.868 0.136 0.000 0.878 200 T HN -0.610 7.740 8.240 0.201 0.011 0.479 201 A N 0.578 123.441 122.820 0.072 0.000 2.014 201 A HA -0.020 4.670 4.320 0.043 -0.344 0.218 201 A C 1.119 178.727 177.584 0.040 0.000 1.163 201 A CA 1.950 54.016 52.037 0.048 0.000 0.652 201 A CB -0.424 18.601 19.000 0.041 0.000 0.808 201 A HN -0.275 7.757 8.150 0.082 0.167 0.449 202 L N -2.540 118.709 121.223 0.044 0.000 2.095 202 L HA -0.289 4.067 4.340 0.027 0.000 0.204 202 L C 1.953 178.844 176.870 0.036 0.000 1.080 202 L CA 2.343 57.204 54.840 0.035 0.000 0.759 202 L CB -0.366 41.712 42.059 0.031 0.000 0.914 202 L HN -0.847 7.260 8.230 0.055 0.156 0.439 203 A N -2.570 120.279 122.820 0.048 0.000 2.070 203 A HA -0.328 4.107 4.320 0.041 -0.090 0.220 203 A C 1.885 179.489 177.584 0.034 0.000 1.159 203 A CA 2.625 54.689 52.037 0.045 0.000 0.656 203 A CB -0.668 18.368 19.000 0.059 0.000 0.800 203 A HN -0.467 7.719 8.150 0.060 0.000 0.453 204 Q N -3.847 115.972 119.800 0.032 0.000 2.245 204 Q HA -0.249 4.105 4.340 0.022 0.000 0.201 204 Q C 1.583 177.595 176.000 0.020 0.000 0.955 204 Q CA 1.715 57.533 55.803 0.024 0.000 0.870 204 Q CB -0.084 28.668 28.738 0.024 0.000 0.945 204 Q HN -0.398 7.750 8.270 0.037 0.144 0.461 205 Q N -2.234 117.579 119.800 0.020 0.000 2.403 205 Q HA -0.053 4.296 4.340 0.014 0.000 0.203 205 Q C -0.087 175.923 176.000 0.015 0.000 0.932 205 Q CA 0.297 56.110 55.803 0.016 0.000 0.945 205 Q CB 0.466 29.213 28.738 0.016 0.000 1.045 205 Q HN -0.430 7.698 8.270 0.024 0.157 0.511 206 K N -4.640 115.771 120.400 0.018 0.000 3.424 206 K HA -0.363 3.967 4.320 0.018 0.000 0.297 206 K C -0.497 176.113 176.600 0.017 0.000 1.365 206 K CA 1.108 57.404 56.287 0.016 0.000 0.889 206 K CB -2.221 30.287 32.500 0.013 0.000 1.455 206 K HN -0.505 7.569 8.250 0.020 0.188 0.483 207 L N -3.622 117.613 121.223 0.020 0.000 2.395 207 L HA -0.206 4.143 4.340 0.016 0.000 0.218 207 L C -0.071 176.813 176.870 0.023 0.000 1.130 207 L CA 0.974 55.826 54.840 0.019 0.000 0.826 207 L CB 0.674 42.744 42.059 0.019 0.000 0.941 207 L HN -0.399 7.795 8.230 0.022 0.049 0.451 208 L N -3.551 117.689 121.223 0.029 0.000 2.439 208 L HA 0.248 4.606 4.340 0.031 0.000 0.270 208 L C -1.094 175.795 176.870 0.033 0.000 0.972 208 L CA -0.936 53.925 54.840 0.035 0.000 0.836 208 L CB 2.963 45.052 42.059 0.050 0.000 1.255 208 L HN -0.632 7.576 8.230 0.029 0.040 0.404 209 T N 2.563 117.135 114.554 0.029 0.000 2.868 209 T HA 0.339 4.702 4.350 0.022 0.000 0.292 209 T C -0.708 174.008 174.700 0.027 0.000 1.028 209 T CA -3.004 59.111 62.100 0.024 0.000 1.059 209 T CB -0.091 68.789 68.868 0.020 0.000 0.991 209 T HN -0.087 8.169 8.240 0.028 0.000 0.531 210 P HA -0.246 4.186 4.420 0.021 0.000 0.218 210 P C 1.513 178.825 177.300 0.021 0.000 1.148 210 P CA 2.573 65.684 63.100 0.019 0.000 0.822 210 P CB 0.198 31.906 31.700 0.013 0.000 0.784 211 Q N -4.966 114.846 119.800 0.020 0.000 2.245 211 Q HA -0.192 4.317 4.340 0.019 -0.157 0.201 211 Q C 0.828 176.845 176.000 0.028 0.000 0.955 211 Q CA 2.112 57.927 55.803 0.021 0.000 0.870 211 Q CB -0.343 28.406 28.738 0.017 0.000 0.945 211 Q HN 0.066 8.318 8.270 0.019 0.029 0.461 212 D N -1.372 119.047 120.400 0.032 0.000 2.249 212 D HA -0.061 4.602 4.640 0.038 0.000 0.205 212 D C 2.106 178.440 176.300 0.057 0.000 0.962 212 D CA 2.488 56.512 54.000 0.040 0.000 0.860 212 D CB 0.151 40.973 40.800 0.036 0.000 0.955 212 D HN -0.731 7.512 8.370 0.029 0.144 0.505 213 M N -0.337 119.296 119.600 0.055 0.000 2.229 213 M HA -0.350 4.187 4.480 0.096 0.000 0.264 213 M C 1.541 177.886 176.300 0.075 0.000 1.063 213 M CA 3.892 59.235 55.300 0.071 0.000 1.114 213 M CB -0.224 32.407 32.600 0.051 0.000 1.387 213 M HN -0.018 8.156 8.290 0.043 0.141 0.420 214 E N -1.641 118.591 120.200 0.053 0.000 2.219 214 E HA -0.357 4.016 4.350 0.039 0.000 0.198 214 E C 1.759 178.403 176.600 0.073 0.000 0.998 214 E CA 2.615 59.044 56.400 0.049 0.000 0.818 214 E CB -0.498 29.222 29.700 0.034 0.000 0.741 214 E HN -0.234 8.135 8.360 0.043 0.017 0.477 215 A N -1.657 121.214 122.820 0.085 0.000 1.929 215 A HA -0.112 4.260 4.320 0.088 0.000 0.216 215 A C 1.449 179.131 177.584 0.163 0.000 1.176 215 A CA 2.526 54.624 52.037 0.101 0.000 0.628 215 A CB -0.651 18.397 19.000 0.080 0.000 0.816 215 A HN -0.576 7.457 8.150 0.077 0.162 0.444 216 A N -2.481 120.464 122.820 0.208 0.000 2.066 216 A HA -0.267 4.320 4.320 0.446 0.000 0.218 216 A C 1.729 179.543 177.584 0.383 0.000 1.157 216 A CA 2.180 54.452 52.037 0.391 0.000 0.670 216 A CB -0.567 18.687 19.000 0.423 0.000 0.804 216 A HN -0.276 7.872 8.150 0.165 0.101 0.453 217 K N -1.555 118.961 120.400 0.193 0.000 2.025 217 K HA -0.311 4.031 4.320 0.036 0.000 0.207 217 K C 2.096 178.781 176.600 0.141 0.000 1.049 217 K CA 3.153 59.499 56.287 0.100 0.000 0.933 217 K CB -0.318 32.205 32.500 0.038 0.000 0.714 217 K HN -0.306 7.899 8.250 0.158 0.140 0.438 218 E N -1.396 118.891 120.200 0.145 0.000 2.208 218 E HA -0.217 4.200 4.350 0.112 0.000 0.193 218 E C 2.428 179.145 176.600 0.194 0.000 0.988 218 E CA 2.551 59.032 56.400 0.136 0.000 0.828 218 E CB -0.396 29.363 29.700 0.098 0.000 0.763 218 E HN -0.565 7.876 8.360 0.135 0.000 0.478 219 V N -0.187 119.891 119.914 0.273 0.000 2.667 219 V HA -0.352 3.915 4.120 0.245 0.000 0.252 219 V C 1.662 178.056 176.094 0.500 0.000 1.065 219 V CA 4.035 66.547 62.300 0.353 0.000 1.083 219 V CB -0.200 31.849 31.823 0.377 0.000 0.692 219 V HN -0.623 7.706 8.190 0.277 0.027 0.468 220 Y N 0.795 121.272 120.300 0.295 0.000 2.109 220 Y HA -0.366 4.296 4.550 0.187 0.000 0.285 220 Y C 1.203 177.171 175.900 0.113 0.000 1.131 220 Y CA 3.652 61.810 58.100 0.097 0.000 1.121 220 Y CB 0.068 38.386 38.460 -0.237 0.000 0.987 220 Y HN -0.882 7.521 8.280 0.440 0.141 0.495 221 K N -2.415 118.207 120.400 0.369 0.000 2.074 221 K HA -0.397 4.091 4.320 0.280 0.000 0.209 221 K C 2.634 179.339 176.600 0.174 0.000 1.048 221 K CA 3.337 59.767 56.287 0.239 0.000 0.926 221 K CB -0.734 31.848 32.500 0.136 0.000 0.713 221 K HN -0.704 7.742 8.250 0.327 0.000 0.444 222 I N -1.077 119.599 120.570 0.176 0.000 2.584 222 I HA -0.227 4.000 4.170 0.095 0.000 0.255 222 I C 0.710 176.925 176.117 0.163 0.000 1.145 222 I CA 1.054 62.434 61.300 0.133 0.000 1.462 222 I CB 0.019 38.082 38.000 0.105 0.000 1.102 222 I HN -0.791 7.525 8.210 0.204 0.016 0.433 223 H N 0.910 120.051 119.070 0.119 0.000 2.333 223 H HA -0.222 4.401 4.556 0.112 0.000 0.302 223 H C 2.735 178.112 175.328 0.080 0.000 1.075 223 H CA 3.639 59.756 56.048 0.115 0.000 1.348 223 H CB 0.531 30.416 29.762 0.206 0.000 1.393 223 H HN -0.360 8.008 8.280 0.330 0.110 0.509 224 Q N -1.541 118.385 119.800 0.210 0.000 2.197 224 Q HA -0.381 4.032 4.340 0.121 0.000 0.207 224 Q C 2.147 178.419 176.000 0.453 0.000 0.984 224 Q CA 3.229 59.164 55.803 0.220 0.000 0.869 224 Q CB -1.212 27.656 28.738 0.217 0.000 0.906 224 Q HN 0.325 8.678 8.270 0.138 0.000 0.426 225 Q N -0.730 119.251 119.800 0.301 0.000 2.170 225 Q HA -0.264 4.221 4.340 0.242 0.000 0.203 225 Q C 2.353 178.500 176.000 0.245 0.000 0.976 225 Q CA 2.722 58.665 55.803 0.233 0.000 0.858 225 Q CB -0.163 28.620 28.738 0.074 0.000 0.907 225 Q HN -0.243 8.137 8.270 0.216 0.020 0.433 226 L N -2.150 119.190 121.223 0.194 0.000 2.141 226 L HA -0.256 4.139 4.340 0.093 0.000 0.209 226 L C 2.039 178.993 176.870 0.139 0.000 1.094 226 L CA 2.868 57.785 54.840 0.128 0.000 0.763 226 L CB -1.067 41.027 42.059 0.058 0.000 0.908 226 L HN 0.011 8.217 8.230 0.204 0.147 0.437 227 L N -2.516 118.808 121.223 0.169 0.000 2.179 227 L HA -0.301 4.069 4.340 0.049 0.000 0.208 227 L C 2.729 179.599 176.870 -0.001 0.000 1.096 227 L CA 2.799 57.673 54.840 0.056 0.000 0.779 227 L CB -0.618 41.433 42.059 -0.014 0.000 0.922 227 L HN -0.952 7.302 8.230 0.232 0.116 0.443 228 F N -0.945 119.024 119.950 0.031 0.000 2.134 228 F HA -0.414 4.125 4.527 0.019 0.000 0.299 228 F C 2.186 177.998 175.800 0.019 0.000 1.097 228 F CA 4.709 62.723 58.000 0.023 0.000 1.264 228 F CB -0.274 38.740 39.000 0.023 0.000 1.001 228 F HN -0.275 8.186 8.300 0.401 0.080 0.479 229 K N -2.109 118.417 120.400 0.209 0.000 2.076 229 K HA -0.264 4.125 4.320 0.115 0.000 0.204 229 K C 1.872 178.514 176.600 0.070 0.000 1.051 229 K CA 3.013 59.370 56.287 0.117 0.000 0.949 229 K CB -0.733 31.821 32.500 0.090 0.000 0.726 229 K HN -0.019 8.374 8.250 0.238 0.000 0.443 230 A N -0.877 121.979 122.820 0.060 0.000 1.972 230 A HA -0.208 4.129 4.320 0.029 0.000 0.219 230 A C 1.674 179.269 177.584 0.018 0.000 1.169 230 A CA 2.678 54.735 52.037 0.033 0.000 0.635 230 A CB -0.547 18.471 19.000 0.030 0.000 0.810 230 A HN 0.312 8.396 8.150 0.078 0.113 0.446 231 R N -1.970 118.537 120.500 0.012 0.000 2.066 231 R HA -0.120 4.213 4.340 -0.011 0.000 0.224 231 R C 2.001 178.307 176.300 0.011 0.000 1.122 231 R CA 1.866 57.962 56.100 -0.007 0.000 0.974 231 R CB 0.152 30.423 30.300 -0.048 0.000 0.871 231 R HN -0.654 7.601 8.270 0.020 0.028 0.435 232 L N -1.483 119.760 121.223 0.034 0.000 2.201 232 L HA -0.305 4.055 4.340 0.033 0.000 0.212 232 L C 2.588 179.478 176.870 0.032 0.000 1.105 232 L CA 2.586 57.451 54.840 0.042 0.000 0.775 232 L CB -0.233 41.868 42.059 0.071 0.000 0.913 232 L HN -0.357 7.903 8.230 0.050 0.000 0.440 233 Q N -2.362 117.457 119.800 0.031 0.000 2.311 233 Q HA -0.211 4.143 4.340 0.023 0.000 0.203 233 Q C 2.304 178.313 176.000 0.015 0.000 0.954 233 Q CA 2.546 58.363 55.803 0.023 0.000 0.885 233 Q CB 0.280 29.032 28.738 0.023 0.000 0.963 233 Q HN -0.010 8.155 8.270 0.035 0.126 0.471 234 Q N -1.842 117.966 119.800 0.013 0.000 2.212 234 Q HA -0.209 4.135 4.340 0.007 0.000 0.199 234 Q C 2.226 178.229 176.000 0.006 0.000 0.950 234 Q CA 2.806 58.613 55.803 0.008 0.000 0.863 234 Q CB 0.091 28.832 28.738 0.004 0.000 0.944 234 Q HN -0.424 7.720 8.270 0.015 0.135 0.465 235 Q N -2.234 117.571 119.800 0.008 0.000 2.331 235 Q HA -0.077 4.266 4.340 0.005 0.000 0.203 235 Q C 1.596 177.601 176.000 0.009 0.000 0.944 235 Q CA 1.952 57.760 55.803 0.007 0.000 0.892 235 Q CB -0.688 28.054 28.738 0.008 0.000 0.983 235 Q HN -0.457 7.820 8.270 0.010 0.000 0.482 236 Q N -1.157 118.650 119.800 0.012 0.000 2.311 236 Q HA -0.150 4.197 4.340 0.011 0.000 0.203 236 Q C 0.927 176.933 176.000 0.009 0.000 0.954 236 Q CA 1.348 57.158 55.803 0.011 0.000 0.885 236 Q CB 0.180 28.927 28.738 0.014 0.000 0.963 236 Q HN -0.097 8.146 8.270 0.013 0.035 0.471 237 A N -1.692 121.133 122.820 0.008 0.000 1.924 237 A HA 0.029 4.352 4.320 0.006 0.000 0.211 237 A C 0.287 177.874 177.584 0.005 0.000 1.198 237 A CA 1.037 53.077 52.037 0.006 0.000 0.657 237 A CB 0.659 19.662 19.000 0.006 0.000 0.852 237 A HN -0.054 8.070 8.150 0.008 0.031 0.454 238 Q N 0.000 119.803 119.800 0.004 0.000 0.000 238 Q HA 0.000 4.342 4.340 0.003 0.000 0.000 238 Q CA 0.000 55.805 55.803 0.003 0.000 0.000 238 Q CB 0.000 28.739 28.738 0.002 0.000 0.000 238 Q HN 0.000 8.273 8.270 0.005 0.000 0.000