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 2jvh_1_A DATA FIRST_RESID 195 DATA SEQUENCE GAMVSIEKAI VRHDERVKSA NDAISKLNEK DSIENRRLAQ REVNKAPMDV DATA SEQUENCE KEHLQKQLDA LVAQKDAEKK VA 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 195 G HA2 0.000 nan 3.960 nan 0.000 0.000 195 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 195 G C 0.000 174.902 174.900 0.003 0.000 0.000 195 G CA 0.000 45.102 45.100 0.003 0.000 0.000 196 A N 1.081 123.904 122.820 0.004 0.000 2.473 196 A HA 0.064 4.386 4.320 0.004 0.000 0.282 196 A C 0.541 178.127 177.584 0.004 0.000 1.163 196 A CA -0.112 51.928 52.037 0.004 0.000 0.827 196 A CB -0.227 18.776 19.000 0.005 0.000 1.098 196 A HN -0.296 7.856 8.150 0.004 0.000 0.515 197 M N 0.547 120.149 119.600 0.003 0.000 2.623 197 M HA -0.223 4.258 4.480 0.002 0.000 0.258 197 M C -0.829 175.472 176.300 0.002 0.000 1.067 197 M CA 1.248 56.550 55.300 0.002 0.000 1.068 197 M CB -0.167 32.434 32.600 0.002 0.000 1.409 197 M HN 0.058 8.350 8.290 0.003 0.000 0.504 198 V N -6.081 113.835 119.914 0.003 0.000 2.334 198 V HA 0.095 4.216 4.120 0.003 0.000 0.267 198 V C -0.546 175.550 176.094 0.004 0.000 1.040 198 V CA -1.401 60.901 62.300 0.003 0.000 0.866 198 V CB 0.277 32.102 31.823 0.004 0.000 1.019 198 V HN -0.841 7.235 8.190 0.004 0.117 0.468 199 S N 6.238 121.940 115.700 0.004 0.000 2.478 199 S HA -0.101 4.371 4.470 0.005 0.000 0.222 199 S C 0.756 175.359 174.600 0.005 0.000 1.008 199 S CA 1.888 60.090 58.200 0.004 0.000 0.928 199 S CB 0.465 63.667 63.200 0.003 0.000 0.781 199 S HN 0.254 8.566 8.310 0.003 0.000 0.518 200 I N 0.086 120.659 120.570 0.005 0.000 2.947 200 I HA -0.078 4.096 4.170 0.006 0.000 0.263 200 I C 1.029 177.151 176.117 0.007 0.000 1.130 200 I CA 1.404 62.707 61.300 0.005 0.000 1.448 200 I CB 0.369 38.370 38.000 0.002 0.000 1.222 200 I HN -0.413 7.760 8.210 0.004 0.040 0.453 201 E N 0.159 120.362 120.200 0.005 0.000 2.533 201 E HA -0.258 4.095 4.350 0.004 0.000 0.203 201 E C 0.881 177.490 176.600 0.014 0.000 1.101 201 E CA 1.684 58.088 56.400 0.006 0.000 0.894 201 E CB -0.859 28.843 29.700 0.003 0.000 0.843 201 E HN 0.237 8.599 8.360 0.004 0.000 0.552 202 K N -0.473 119.936 120.400 0.015 0.000 2.103 202 K HA -0.374 3.957 4.320 0.018 0.000 0.207 202 K C 1.742 178.360 176.600 0.030 0.000 1.048 202 K CA 3.095 59.393 56.287 0.019 0.000 0.930 202 K CB -0.292 32.217 32.500 0.015 0.000 0.716 202 K HN 0.080 8.165 8.250 0.012 0.172 0.444 203 A N -1.307 121.533 122.820 0.034 0.000 1.930 203 A HA -0.177 4.178 4.320 0.058 0.000 0.217 203 A C 2.098 179.735 177.584 0.087 0.000 1.175 203 A CA 3.037 55.108 52.037 0.057 0.000 0.627 203 A CB -0.839 18.193 19.000 0.053 0.000 0.815 203 A HN -0.475 7.675 8.150 0.026 0.015 0.443 204 I N -0.668 119.934 120.570 0.053 0.000 2.179 204 I HA -0.555 3.648 4.170 0.054 0.000 0.242 204 I C 1.988 178.151 176.117 0.077 0.000 1.088 204 I CA 3.963 65.292 61.300 0.049 0.000 1.357 204 I CB -0.059 37.943 38.000 0.003 0.000 1.051 204 I HN -0.862 7.248 8.210 0.031 0.118 0.409 205 V N -0.240 119.705 119.914 0.052 0.000 2.343 205 V HA -0.612 3.534 4.120 0.043 0.000 0.247 205 V C 1.771 177.898 176.094 0.055 0.000 1.051 205 V CA 4.696 67.023 62.300 0.045 0.000 1.036 205 V CB -0.603 31.237 31.823 0.028 0.000 0.654 205 V HN -0.367 7.846 8.190 0.039 0.000 0.451 206 R N -0.993 119.541 120.500 0.057 0.000 2.081 206 R HA -0.380 3.975 4.340 0.025 0.000 0.235 206 R C 2.102 178.434 176.300 0.053 0.000 1.131 206 R CA 3.161 59.287 56.100 0.043 0.000 0.960 206 R CB -0.350 29.972 30.300 0.037 0.000 0.856 206 R HN -0.577 7.726 8.270 0.055 0.000 0.436 207 H N 0.085 119.158 119.070 0.005 0.000 2.321 207 H HA -0.240 4.320 4.556 0.007 0.000 0.300 207 H C 2.218 177.549 175.328 0.006 0.000 1.087 207 H CA 3.960 60.012 56.048 0.006 0.000 1.319 207 H CB 0.194 29.961 29.762 0.007 0.000 1.379 207 H HN 0.449 8.633 8.280 0.186 0.207 0.501 208 D N -1.331 119.196 120.400 0.212 0.000 2.144 208 D HA -0.289 4.468 4.640 0.194 0.000 0.199 208 D C 2.317 178.650 176.300 0.055 0.000 0.984 208 D CA 3.279 57.362 54.000 0.139 0.000 0.834 208 D CB -0.028 40.827 40.800 0.091 0.000 0.955 208 D HN 0.197 8.572 8.370 0.200 0.115 0.465 209 E N -0.371 119.848 120.200 0.031 0.000 2.106 209 E HA -0.352 4.005 4.350 0.011 0.000 0.192 209 E C 2.445 179.035 176.600 -0.018 0.000 0.984 209 E CA 2.912 59.316 56.400 0.007 0.000 0.806 209 E CB -0.043 29.661 29.700 0.006 0.000 0.750 209 E HN -0.120 8.174 8.360 0.045 0.092 0.458 210 R N -2.357 118.112 120.500 -0.052 0.000 2.096 210 R HA -0.284 4.020 4.340 -0.061 0.000 0.235 210 R C 2.289 178.547 176.300 -0.070 0.000 1.127 210 R CA 2.506 58.555 56.100 -0.086 0.000 0.968 210 R CB -0.620 29.576 30.300 -0.172 0.000 0.861 210 R HN -0.254 7.877 8.270 -0.055 0.106 0.440 211 V N -0.305 119.576 119.914 -0.054 0.000 2.295 211 V HA -0.472 3.629 4.120 -0.032 0.000 0.246 211 V C 1.638 177.726 176.094 -0.010 0.000 1.049 211 V CA 5.001 67.289 62.300 -0.020 0.000 1.024 211 V CB -0.252 31.584 31.823 0.021 0.000 0.648 211 V HN -0.684 7.367 8.190 -0.048 0.111 0.447 212 K N -0.602 119.796 120.400 -0.004 0.000 2.057 212 K HA -0.378 3.942 4.320 0.000 0.000 0.206 212 K C 2.508 179.103 176.600 -0.008 0.000 1.050 212 K CA 3.716 60.001 56.287 -0.002 0.000 0.935 212 K CB -0.287 32.214 32.500 0.002 0.000 0.715 212 K HN -0.754 7.496 8.250 -0.000 0.000 0.439 213 S N 0.529 116.220 115.700 -0.014 0.000 2.382 213 S HA -0.340 4.124 4.470 -0.011 0.000 0.228 213 S C 2.123 176.713 174.600 -0.016 0.000 1.027 213 S CA 3.089 61.280 58.200 -0.015 0.000 0.991 213 S CB -0.184 63.004 63.200 -0.020 0.000 0.823 213 S HN 0.421 8.607 8.310 -0.016 0.114 0.469 214 A N 1.537 124.344 122.820 -0.021 0.000 1.930 214 A HA -0.314 3.995 4.320 -0.019 0.000 0.217 214 A C 1.624 179.201 177.584 -0.012 0.000 1.175 214 A CA 3.041 55.067 52.037 -0.019 0.000 0.627 214 A CB -0.549 18.436 19.000 -0.025 0.000 0.815 214 A HN 0.493 8.422 8.150 -0.026 0.205 0.443 215 N N -1.686 117.009 118.700 -0.009 0.000 2.142 215 N HA -0.260 4.477 4.740 -0.005 0.000 0.186 215 N C 2.247 177.754 175.510 -0.005 0.000 1.023 215 N CA 2.705 55.752 53.050 -0.005 0.000 0.852 215 N CB -0.423 38.063 38.487 -0.003 0.000 0.998 215 N HN -0.404 7.888 8.380 -0.010 0.082 0.424 216 D N 0.385 120.782 120.400 -0.005 0.000 2.178 216 D HA -0.187 4.451 4.640 -0.003 0.000 0.202 216 D C 1.691 177.988 176.300 -0.005 0.000 0.974 216 D CA 3.471 57.469 54.000 -0.004 0.000 0.841 216 D CB -0.004 40.794 40.800 -0.004 0.000 0.953 216 D HN 0.089 8.456 8.370 -0.006 0.000 0.478 217 A N -0.718 122.099 122.820 -0.006 0.000 1.933 217 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 217 A C 1.953 179.534 177.584 -0.005 0.000 1.175 217 A CA 3.081 55.114 52.037 -0.006 0.000 0.628 217 A CB -0.475 18.520 19.000 -0.008 0.000 0.814 217 A HN -0.397 7.732 8.150 -0.007 0.016 0.444 218 I N -3.549 117.018 120.570 -0.005 0.000 2.353 218 I HA -0.389 3.779 4.170 -0.003 0.000 0.248 218 I C 1.669 177.784 176.117 -0.003 0.000 1.119 218 I CA 0.426 61.723 61.300 -0.004 0.000 1.417 218 I CB -1.697 36.300 38.000 -0.004 0.000 1.078 218 I HN -0.730 7.378 8.210 -0.005 0.099 0.421 219 S N 0.290 115.988 115.700 -0.003 0.000 2.402 219 S HA -0.422 4.047 4.470 -0.002 0.000 0.233 219 S C 1.867 176.465 174.600 -0.002 0.000 1.030 219 S CA 4.082 62.280 58.200 -0.002 0.000 1.003 219 S CB -0.565 62.634 63.200 -0.002 0.000 0.813 219 S HN -0.256 7.949 8.310 -0.003 0.102 0.477 220 K N 1.738 122.137 120.400 -0.002 0.000 2.097 220 K HA -0.233 4.086 4.320 -0.002 0.000 0.206 220 K C 1.902 178.501 176.600 -0.002 0.000 1.049 220 K CA 2.750 59.036 56.287 -0.002 0.000 0.933 220 K CB -0.353 32.145 32.500 -0.003 0.000 0.717 220 K HN -0.847 7.258 8.250 -0.003 0.143 0.442 221 L N -0.614 120.608 121.223 -0.002 0.000 2.042 221 L HA -0.345 4.095 4.340 -0.002 -0.101 0.210 221 L C 1.689 178.558 176.870 -0.002 0.000 1.076 221 L CA 2.895 57.733 54.840 -0.002 0.000 0.749 221 L CB -0.275 41.783 42.059 -0.002 0.000 0.893 221 L HN 0.272 8.357 8.230 -0.002 0.144 0.432 222 N N -2.896 115.803 118.700 -0.002 0.000 2.188 222 N HA -0.249 4.491 4.740 -0.001 0.000 0.184 222 N C 1.492 177.001 175.510 -0.001 0.000 1.018 222 N CA 2.238 55.288 53.050 -0.001 0.000 0.858 222 N CB -0.296 38.190 38.487 -0.001 0.000 0.989 222 N HN -0.514 7.751 8.380 -0.002 0.114 0.426 223 E N -0.476 119.723 120.200 -0.001 0.000 2.110 223 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 223 E C 0.082 176.681 176.600 -0.001 0.000 0.988 223 E CA 2.101 58.500 56.400 -0.001 0.000 0.804 223 E CB 0.899 30.598 29.700 -0.001 0.000 0.745 223 E HN -0.126 8.154 8.360 -0.001 0.079 0.458 224 K N -1.752 118.647 120.400 -0.001 0.000 2.578 224 K HA 0.178 4.498 4.320 -0.001 0.000 0.250 224 K C -1.843 174.757 176.600 -0.001 0.000 0.955 224 K CA -0.730 55.556 56.287 -0.001 0.000 0.825 224 K CB 1.654 34.153 32.500 -0.001 0.000 1.151 224 K HN -0.271 7.968 8.250 -0.001 0.010 0.432 225 D N 7.044 127.443 120.400 -0.001 0.000 2.608 225 D HA 0.090 4.830 4.640 -0.001 -0.100 0.224 225 D C -0.912 175.388 176.300 -0.001 0.000 1.123 225 D CA -0.228 53.771 54.000 -0.001 0.000 1.030 225 D CB -1.166 39.634 40.800 -0.001 0.000 1.093 225 D HN 0.312 8.681 8.370 -0.001 0.000 0.497 226 S N 0.142 115.842 115.700 -0.001 0.000 2.568 226 S HA 0.305 4.775 4.470 -0.001 0.000 0.293 226 S C 0.427 175.027 174.600 -0.001 0.000 1.089 226 S CA -1.806 56.393 58.200 -0.001 0.000 0.945 226 S CB 3.465 66.664 63.200 -0.001 0.000 1.077 226 S HN -0.335 7.933 8.310 -0.001 0.041 0.485 227 I N 2.845 123.415 120.570 -0.001 0.000 2.546 227 I HA -0.306 3.864 4.170 -0.001 0.000 0.255 227 I C 1.374 177.490 176.117 -0.001 0.000 1.163 227 I CA 2.171 63.470 61.300 -0.001 0.000 1.457 227 I CB 0.087 38.087 38.000 -0.000 0.000 1.092 227 I HN 0.717 8.927 8.210 -0.001 0.000 0.434 228 E N 0.305 120.504 120.200 -0.001 0.000 2.072 228 E HA -0.319 4.031 4.350 -0.001 0.000 0.190 228 E C 2.045 178.644 176.600 -0.001 0.000 0.982 228 E CA 3.637 60.036 56.400 -0.001 0.000 0.803 228 E CB -0.383 29.316 29.700 -0.001 0.000 0.755 228 E HN 0.441 8.772 8.360 -0.001 0.028 0.453 229 N N -0.631 118.068 118.700 -0.002 0.000 2.142 229 N HA -0.280 4.459 4.740 -0.002 0.000 0.186 229 N C 2.197 177.706 175.510 -0.002 0.000 1.023 229 N CA 3.163 56.212 53.050 -0.002 0.000 0.852 229 N CB -0.466 38.020 38.487 -0.002 0.000 0.998 229 N HN -0.582 7.798 8.380 -0.001 0.000 0.424 230 R N 0.374 120.873 120.500 -0.002 0.000 2.066 230 R HA -0.271 4.068 4.340 -0.002 0.000 0.232 230 R C 2.022 178.322 176.300 -0.001 0.000 1.131 230 R CA 3.033 59.132 56.100 -0.002 0.000 0.955 230 R CB 0.012 30.311 30.300 -0.001 0.000 0.851 230 R HN -0.569 7.700 8.270 -0.001 0.000 0.432 231 R N -0.612 119.887 120.500 -0.001 0.000 2.075 231 R HA -0.231 4.109 4.340 -0.001 0.000 0.232 231 R C 2.420 178.719 176.300 -0.002 0.000 1.126 231 R CA 3.299 59.398 56.100 -0.001 0.000 0.963 231 R CB -0.177 30.122 30.300 -0.001 0.000 0.858 231 R HN -0.211 8.058 8.270 -0.001 0.000 0.435 232 L N -0.990 120.232 121.223 -0.002 0.000 2.056 232 L HA -0.254 4.084 4.340 -0.003 0.000 0.207 232 L C 1.488 178.355 176.870 -0.004 0.000 1.078 232 L CA 2.865 57.703 54.840 -0.003 0.000 0.749 232 L CB -0.403 41.654 42.059 -0.003 0.000 0.901 232 L HN 0.278 8.390 8.230 -0.002 0.117 0.433 233 A N -2.291 120.527 122.820 -0.004 0.000 1.898 233 A HA -0.277 4.040 4.320 -0.006 0.000 0.216 233 A C 1.900 179.481 177.584 -0.005 0.000 1.181 233 A CA 2.743 54.777 52.037 -0.005 0.000 0.620 233 A CB -0.703 18.294 19.000 -0.005 0.000 0.819 233 A HN 0.042 8.082 8.150 -0.003 0.108 0.442 234 Q N -0.664 119.133 119.800 -0.004 0.000 2.096 234 Q HA -0.314 4.024 4.340 -0.003 0.000 0.204 234 Q C 2.229 178.227 176.000 -0.003 0.000 0.982 234 Q CA 2.476 58.277 55.803 -0.002 0.000 0.850 234 Q CB -0.687 28.051 28.738 -0.001 0.000 0.901 234 Q HN 0.023 8.182 8.270 -0.003 0.109 0.422 235 R N -1.528 118.970 120.500 -0.003 0.000 2.120 235 R HA -0.323 4.016 4.340 -0.003 0.000 0.234 235 R C 2.636 178.932 176.300 -0.006 0.000 1.123 235 R CA 3.313 59.411 56.100 -0.004 0.000 0.975 235 R CB -0.216 30.082 30.300 -0.003 0.000 0.866 235 R HN 0.179 8.254 8.270 -0.003 0.194 0.446 236 E N -1.009 119.186 120.200 -0.007 0.000 2.150 236 E HA -0.226 4.118 4.350 -0.010 0.000 0.193 236 E C 2.108 178.700 176.600 -0.014 0.000 0.985 236 E CA 2.700 59.094 56.400 -0.010 0.000 0.814 236 E CB -0.393 29.300 29.700 -0.011 0.000 0.752 236 E HN -0.568 7.652 8.360 -0.006 0.136 0.466 237 V N -0.710 119.197 119.914 -0.012 0.000 2.594 237 V HA -0.358 3.750 4.120 -0.021 0.000 0.253 237 V C 1.755 177.843 176.094 -0.011 0.000 1.069 237 V CA 3.489 65.781 62.300 -0.013 0.000 1.082 237 V CB -0.689 31.130 31.823 -0.007 0.000 0.680 237 V HN -0.356 7.694 8.190 -0.009 0.135 0.469 238 N N -1.414 117.281 118.700 -0.008 0.000 2.550 238 N HA -0.182 4.556 4.740 -0.004 0.000 0.186 238 N C -0.103 175.402 175.510 -0.010 0.000 1.110 238 N CA 1.979 55.025 53.050 -0.006 0.000 0.912 238 N CB -0.522 37.962 38.487 -0.004 0.000 0.968 238 N HN -0.336 7.886 8.380 -0.007 0.154 0.448 239 K N -2.271 118.121 120.400 -0.014 0.000 2.373 239 K HA 0.162 4.474 4.320 -0.012 0.000 0.202 239 K C -1.502 175.083 176.600 -0.024 0.000 1.025 239 K CA -1.199 55.078 56.287 -0.016 0.000 1.115 239 K CB 0.328 32.820 32.500 -0.014 0.000 0.858 239 K HN 0.100 8.136 8.250 -0.014 0.205 0.525 240 A N 1.423 124.224 122.820 -0.031 0.000 2.267 240 A HA 0.133 4.413 4.320 -0.067 0.000 0.271 240 A C -2.376 175.178 177.584 -0.050 0.000 1.131 240 A CA -1.731 50.273 52.037 -0.055 0.000 0.818 240 A CB -1.497 17.466 19.000 -0.062 0.000 1.118 240 A HN -0.436 7.503 8.150 -0.024 0.196 0.501 241 P HA -0.134 4.283 4.420 -0.006 0.000 0.261 241 P C 0.876 178.180 177.300 0.007 0.000 1.173 241 P CA 0.642 63.727 63.100 -0.024 0.000 0.760 241 P CB 0.394 32.078 31.700 -0.025 0.000 0.783 242 M N 2.830 122.438 119.600 0.014 0.000 2.108 242 M HA -0.388 4.091 4.480 -0.001 0.000 0.257 242 M C 1.666 177.970 176.300 0.006 0.000 1.071 242 M CA 3.471 58.775 55.300 0.007 0.000 1.093 242 M CB -0.534 32.070 32.600 0.007 0.000 1.345 242 M HN 0.436 8.736 8.290 0.017 0.000 0.403 243 D N -3.095 117.320 120.400 0.025 0.000 2.349 243 D HA -0.038 4.595 4.640 -0.012 0.000 0.224 243 D C -0.169 176.152 176.300 0.035 0.000 1.029 243 D CA 1.533 55.544 54.000 0.019 0.000 0.879 243 D CB -0.404 40.418 40.800 0.037 0.000 0.906 243 D HN 0.090 8.474 8.370 0.043 0.011 0.528 244 V N -3.371 116.578 119.914 0.059 0.000 3.070 244 V HA 0.219 4.423 4.120 0.139 0.000 0.355 244 V C -0.643 175.494 176.094 0.071 0.000 1.400 244 V CA -1.228 61.134 62.300 0.103 0.000 1.170 244 V CB 0.272 32.185 31.823 0.151 0.000 1.169 244 V HN -0.107 7.912 8.190 0.046 0.199 0.554 245 K N 1.834 122.254 120.400 0.032 0.000 2.005 245 K HA -0.177 4.150 4.320 0.012 0.000 0.214 245 K C 1.452 178.079 176.600 0.044 0.000 1.030 245 K CA 3.345 59.644 56.287 0.021 0.000 0.955 245 K CB 0.236 32.737 32.500 0.002 0.000 0.767 245 K HN -0.793 7.465 8.250 0.013 0.000 0.446 246 E N -1.005 119.213 120.200 0.030 0.000 2.273 246 E HA -0.384 3.990 4.350 0.039 0.000 0.198 246 E C 1.592 178.267 176.600 0.126 0.000 1.002 246 E CA 2.954 59.383 56.400 0.048 0.000 0.828 246 E CB -0.425 29.286 29.700 0.018 0.000 0.747 246 E HN 0.535 8.898 8.360 0.006 0.000 0.491 247 H N -1.302 117.770 119.070 0.005 0.000 2.357 247 H HA -0.171 4.389 4.556 0.007 0.000 0.301 247 H C 2.353 177.684 175.328 0.006 0.000 1.082 247 H CA 2.550 58.602 56.048 0.008 0.000 1.342 247 H CB -0.343 29.427 29.762 0.014 0.000 1.389 247 H HN -0.169 8.154 8.280 0.147 0.045 0.511 248 L N -0.307 120.990 121.223 0.123 0.000 2.083 248 L HA -0.319 4.038 4.340 0.028 0.000 0.209 248 L C 1.385 178.272 176.870 0.029 0.000 1.083 248 L CA 3.053 57.921 54.840 0.047 0.000 0.752 248 L CB -0.365 41.710 42.059 0.027 0.000 0.899 248 L HN -0.106 8.114 8.230 0.141 0.094 0.433 249 Q N -0.706 119.118 119.800 0.039 0.000 2.103 249 Q HA -0.499 3.851 4.340 0.016 0.000 0.213 249 Q C 2.016 178.027 176.000 0.018 0.000 1.008 249 Q CA 3.212 59.031 55.803 0.026 0.000 0.879 249 Q CB -0.646 28.111 28.738 0.032 0.000 0.946 249 Q HN -0.237 7.984 8.270 0.053 0.081 0.413 250 K N -2.218 118.196 120.400 0.023 0.000 2.097 250 K HA -0.355 3.969 4.320 0.008 0.000 0.206 250 K C 2.270 178.864 176.600 -0.010 0.000 1.049 250 K CA 3.152 59.442 56.287 0.005 0.000 0.933 250 K CB -0.553 31.947 32.500 -0.000 0.000 0.717 250 K HN -0.474 7.808 8.250 0.044 -0.006 0.442 251 Q N -0.328 119.464 119.800 -0.014 0.000 2.170 251 Q HA -0.259 4.065 4.340 -0.027 0.000 0.203 251 Q C 2.398 178.392 176.000 -0.009 0.000 0.976 251 Q CA 3.038 58.830 55.803 -0.019 0.000 0.858 251 Q CB -0.479 28.248 28.738 -0.018 0.000 0.907 251 Q HN -0.655 7.493 8.270 -0.008 0.118 0.433 252 L N -0.567 120.654 121.223 -0.004 0.000 2.046 252 L HA -0.420 3.917 4.340 -0.004 0.000 0.208 252 L C 2.068 178.936 176.870 -0.003 0.000 1.077 252 L CA 4.394 59.232 54.840 -0.003 0.000 0.747 252 L CB -0.480 41.578 42.059 -0.001 0.000 0.896 252 L HN 0.371 8.487 8.230 -0.000 0.114 0.432 253 D N -1.043 119.355 120.400 -0.003 0.000 2.123 253 D HA -0.339 4.300 4.640 -0.002 0.000 0.196 253 D C 2.332 178.629 176.300 -0.005 0.000 0.992 253 D CA 3.506 57.504 54.000 -0.003 0.000 0.833 253 D CB -0.512 40.287 40.800 -0.002 0.000 0.954 253 D HN -0.651 7.640 8.370 -0.002 0.078 0.455 254 A N -0.611 122.204 122.820 -0.008 0.000 1.929 254 A HA -0.128 4.187 4.320 -0.009 0.000 0.216 254 A C 2.159 179.738 177.584 -0.008 0.000 1.176 254 A CA 2.731 54.762 52.037 -0.010 0.000 0.628 254 A CB -0.330 18.661 19.000 -0.016 0.000 0.816 254 A HN -0.412 7.647 8.150 -0.010 0.086 0.444 255 L N -0.635 120.584 121.223 -0.007 0.000 2.046 255 L HA -0.292 4.045 4.340 -0.006 0.000 0.208 255 L C 1.926 178.794 176.870 -0.004 0.000 1.077 255 L CA 3.225 58.062 54.840 -0.005 0.000 0.747 255 L CB 0.103 42.159 42.059 -0.005 0.000 0.896 255 L HN 0.400 8.424 8.230 -0.008 0.202 0.432 256 V N -1.007 118.905 119.914 -0.004 0.000 2.343 256 V HA -0.558 3.560 4.120 -0.003 0.000 0.247 256 V C 1.532 177.624 176.094 -0.003 0.000 1.051 256 V CA 4.474 66.772 62.300 -0.003 0.000 1.036 256 V CB -0.634 31.187 31.823 -0.003 0.000 0.654 256 V HN 0.017 8.197 8.190 -0.004 0.008 0.451 257 A N -1.647 121.171 122.820 -0.004 0.000 1.933 257 A HA -0.377 3.941 4.320 -0.003 0.000 0.218 257 A C 2.288 179.870 177.584 -0.004 0.000 1.175 257 A CA 3.101 55.136 52.037 -0.004 0.000 0.628 257 A CB -0.757 18.240 19.000 -0.004 0.000 0.814 257 A HN -0.552 7.521 8.150 -0.004 0.074 0.444 258 Q N -1.884 117.914 119.800 -0.004 0.000 2.050 258 Q HA -0.412 3.926 4.340 -0.004 0.000 0.202 258 Q C 2.737 178.736 176.000 -0.003 0.000 0.980 258 Q CA 3.070 58.871 55.803 -0.004 0.000 0.840 258 Q CB -0.205 28.530 28.738 -0.004 0.000 0.898 258 Q HN -0.438 7.817 8.270 -0.004 0.012 0.424 259 K N -1.221 119.177 120.400 -0.002 0.000 2.097 259 K HA -0.321 3.998 4.320 -0.002 0.000 0.206 259 K C 2.343 178.942 176.600 -0.002 0.000 1.049 259 K CA 3.117 59.403 56.287 -0.002 0.000 0.933 259 K CB -0.283 32.216 32.500 -0.002 0.000 0.717 259 K HN -0.845 7.403 8.250 -0.003 0.000 0.442 260 D N -2.265 118.133 120.400 -0.002 0.000 2.263 260 D HA -0.169 4.470 4.640 -0.002 0.000 0.208 260 D C 0.630 176.929 176.300 -0.002 0.000 0.971 260 D CA 2.412 56.411 54.000 -0.002 0.000 0.867 260 D CB -0.018 40.781 40.800 -0.002 0.000 0.929 260 D HN -0.383 7.896 8.370 -0.002 0.090 0.492 261 A N -2.560 120.258 122.820 -0.002 0.000 2.095 261 A HA 0.087 4.406 4.320 -0.002 0.000 0.212 261 A C 1.521 179.104 177.584 -0.002 0.000 1.162 261 A CA 1.751 53.787 52.037 -0.002 0.000 0.753 261 A CB 0.114 19.113 19.000 -0.002 0.000 0.840 261 A HN -0.516 7.447 8.150 -0.002 0.185 0.468 262 E N -1.085 119.114 120.200 -0.002 0.000 2.150 262 E HA -0.290 4.060 4.350 -0.001 0.000 0.193 262 E C 1.543 178.142 176.600 -0.001 0.000 0.985 262 E CA 2.078 58.477 56.400 -0.001 0.000 0.814 262 E CB -0.261 29.438 29.700 -0.001 0.000 0.752 262 E HN -0.593 7.636 8.360 -0.002 0.130 0.466 263 K N -2.043 118.357 120.400 -0.001 0.000 2.147 263 K HA -0.216 4.103 4.320 -0.001 0.000 0.205 263 K C -0.033 176.567 176.600 -0.001 0.000 1.049 263 K CA 1.654 57.941 56.287 -0.001 0.000 0.936 263 K CB 0.533 33.032 32.500 -0.001 0.000 0.722 263 K HN -0.625 7.601 8.250 -0.001 0.023 0.446 264 K N -1.281 119.118 120.400 -0.001 0.000 2.159 264 K HA 0.046 4.366 4.320 -0.001 0.000 0.266 264 K C -0.987 175.612 176.600 -0.001 0.000 0.975 264 K CA -0.804 55.483 56.287 -0.001 0.000 0.865 264 K CB 1.014 33.513 32.500 -0.001 0.000 1.087 264 K HN -0.814 7.311 8.250 -0.001 0.125 0.446 265 V N 1.321 121.234 119.914 -0.001 0.000 2.239 265 V HA 0.223 4.343 4.120 -0.001 0.000 0.267 265 V C -1.021 175.072 176.094 -0.001 0.000 1.056 265 V CA -1.102 61.197 62.300 -0.001 0.000 0.830 265 V CB -1.044 30.779 31.823 -0.001 0.000 1.090 265 V HN 0.378 8.568 8.190 -0.001 0.000 0.459 266 A N 0.000 122.819 122.820 -0.001 0.000 2.254 266 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 266 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 266 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 266 A HN 0.000 8.149 8.150 -0.001 0.000 0.486