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 2jvg_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 3.961 3.960 0.001 0.000 0.000 195 G C 0.000 174.901 174.900 0.001 0.000 0.000 195 G CA 0.000 45.101 45.100 0.001 0.000 0.000 196 A N -0.419 122.401 122.820 0.001 0.000 2.498 196 A HA 0.359 4.680 4.320 0.002 0.000 0.298 196 A C -0.293 177.292 177.584 0.001 0.000 1.075 196 A CA -0.168 51.870 52.037 0.002 0.000 0.714 196 A CB 1.382 20.383 19.000 0.002 0.000 1.299 196 A HN -0.374 7.777 8.150 0.001 0.000 0.407 197 M N 0.975 120.575 119.600 0.001 0.000 2.581 197 M HA 0.037 4.518 4.480 0.000 0.000 0.224 197 M C -0.736 175.565 176.300 0.001 0.000 1.171 197 M CA 0.081 55.382 55.300 0.001 0.000 0.993 197 M CB 0.353 32.953 32.600 0.000 0.000 1.685 197 M HN 0.273 8.563 8.290 0.001 0.000 0.479 198 V N 0.248 120.163 119.914 0.002 0.000 2.347 198 V HA 0.055 4.176 4.120 0.002 0.000 0.280 198 V C -0.692 175.403 176.094 0.002 0.000 1.021 198 V CA -0.641 61.661 62.300 0.002 0.000 0.847 198 V CB 0.112 31.937 31.823 0.004 0.000 0.990 198 V HN -0.488 7.598 8.190 0.002 0.106 0.444 199 S N 7.520 123.221 115.700 0.001 0.000 3.049 199 S HA 0.099 4.570 4.470 0.002 0.000 0.182 199 S C 0.916 175.517 174.600 0.002 0.000 0.725 199 S CA 0.234 58.435 58.200 0.001 0.000 0.811 199 S CB 1.197 64.397 63.200 0.000 0.000 0.801 199 S HN 0.185 8.495 8.310 0.001 0.000 0.627 200 I N 0.994 121.565 120.570 0.001 0.000 3.861 200 I HA 0.119 4.291 4.170 0.002 0.000 0.329 200 I C -0.049 176.068 176.117 0.001 0.000 1.321 200 I CA 0.159 61.459 61.300 0.001 0.000 1.126 200 I CB 0.255 38.254 38.000 -0.001 0.000 1.018 200 I HN 0.041 8.251 8.210 -0.000 0.000 0.407 201 E N 0.568 120.769 120.200 0.002 0.000 2.444 201 E HA 0.045 4.394 4.350 -0.001 0.000 0.191 201 E C 1.067 177.673 176.600 0.009 0.000 1.041 201 E CA 0.071 56.472 56.400 0.002 0.000 0.883 201 E CB -0.807 28.893 29.700 -0.000 0.000 1.024 201 E HN 0.238 8.518 8.360 0.002 0.081 0.470 202 K N -0.682 119.724 120.400 0.010 0.000 2.097 202 K HA -0.245 4.084 4.320 0.015 0.000 0.206 202 K C 1.494 178.108 176.600 0.024 0.000 1.049 202 K CA 2.906 59.202 56.287 0.015 0.000 0.933 202 K CB -0.428 32.079 32.500 0.012 0.000 0.717 202 K HN 0.017 8.165 8.250 0.007 0.107 0.442 203 A N -0.784 122.051 122.820 0.025 0.000 1.933 203 A HA -0.205 4.141 4.320 0.044 0.000 0.218 203 A C 2.267 179.891 177.584 0.067 0.000 1.175 203 A CA 2.908 54.970 52.037 0.041 0.000 0.628 203 A CB -0.940 18.080 19.000 0.033 0.000 0.814 203 A HN 0.041 8.187 8.150 0.017 0.014 0.444 204 I N -1.264 119.330 120.570 0.041 0.000 2.252 204 I HA -0.489 3.712 4.170 0.052 0.000 0.245 204 I C 1.812 177.973 176.117 0.073 0.000 1.102 204 I CA 3.641 64.967 61.300 0.043 0.000 1.385 204 I CB -0.087 37.912 38.000 -0.002 0.000 1.064 204 I HN -0.866 7.251 8.210 0.022 0.106 0.414 205 V N 0.070 120.012 119.914 0.047 0.000 2.332 205 V HA -0.545 3.599 4.120 0.041 0.000 0.248 205 V C 2.002 178.126 176.094 0.050 0.000 1.055 205 V CA 4.567 66.892 62.300 0.042 0.000 1.038 205 V CB -0.899 30.939 31.823 0.025 0.000 0.651 205 V HN -0.447 7.763 8.190 0.034 0.000 0.450 206 R N -0.644 119.887 120.500 0.051 0.000 2.081 206 R HA -0.364 3.988 4.340 0.019 0.000 0.235 206 R C 2.197 178.522 176.300 0.042 0.000 1.131 206 R CA 3.237 59.359 56.100 0.036 0.000 0.960 206 R CB -0.369 29.949 30.300 0.030 0.000 0.856 206 R HN -0.451 7.849 8.270 0.049 0.000 0.436 207 H N 0.052 119.121 119.070 -0.002 0.000 2.319 207 H HA -0.281 4.274 4.556 -0.002 0.000 0.299 207 H C 2.186 177.513 175.328 -0.002 0.000 1.092 207 H CA 3.996 60.042 56.048 -0.003 0.000 1.302 207 H CB 0.144 29.903 29.762 -0.006 0.000 1.373 207 H HN -0.090 8.216 8.280 0.176 0.079 0.497 208 D N -1.311 119.197 120.400 0.180 0.000 2.144 208 D HA -0.300 4.438 4.640 0.162 0.000 0.199 208 D C 2.101 178.421 176.300 0.034 0.000 0.984 208 D CA 3.172 57.240 54.000 0.114 0.000 0.834 208 D CB -0.158 40.691 40.800 0.081 0.000 0.955 208 D HN -0.008 8.471 8.370 0.181 0.000 0.465 209 E N -0.135 120.074 120.200 0.016 0.000 2.118 209 E HA -0.411 3.940 4.350 0.002 0.000 0.195 209 E C 2.451 179.033 176.600 -0.030 0.000 0.992 209 E CA 3.141 59.538 56.400 -0.004 0.000 0.804 209 E CB -0.114 29.584 29.700 -0.003 0.000 0.741 209 E HN -0.197 8.096 8.360 0.030 0.085 0.458 210 R N -2.041 118.417 120.500 -0.070 0.000 2.096 210 R HA -0.230 4.067 4.340 -0.071 0.000 0.235 210 R C 2.558 178.810 176.300 -0.080 0.000 1.127 210 R CA 2.441 58.481 56.100 -0.101 0.000 0.968 210 R CB -0.817 29.366 30.300 -0.194 0.000 0.861 210 R HN -0.115 8.006 8.270 -0.081 0.100 0.440 211 V N 0.697 120.572 119.914 -0.066 0.000 2.295 211 V HA -0.463 3.639 4.120 -0.029 0.000 0.246 211 V C 1.654 177.743 176.094 -0.010 0.000 1.049 211 V CA 4.640 66.926 62.300 -0.023 0.000 1.024 211 V CB -0.300 31.535 31.823 0.020 0.000 0.648 211 V HN -0.695 7.342 8.190 -0.067 0.113 0.447 212 K N -1.169 119.228 120.400 -0.005 0.000 2.057 212 K HA -0.315 4.006 4.320 0.002 0.000 0.206 212 K C 2.661 179.256 176.600 -0.007 0.000 1.050 212 K CA 2.825 59.111 56.287 -0.002 0.000 0.935 212 K CB -0.516 31.985 32.500 0.002 0.000 0.715 212 K HN -0.441 7.807 8.250 -0.004 0.000 0.439 213 S N -0.325 115.366 115.700 -0.014 0.000 2.382 213 S HA -0.299 4.164 4.470 -0.011 0.000 0.228 213 S C 1.984 176.575 174.600 -0.016 0.000 1.027 213 S CA 3.419 61.609 58.200 -0.015 0.000 0.991 213 S CB -0.118 63.069 63.200 -0.021 0.000 0.823 213 S HN 0.554 8.731 8.310 -0.018 0.122 0.469 214 A N 1.661 124.469 122.820 -0.020 0.000 1.933 214 A HA -0.331 3.979 4.320 -0.016 0.000 0.218 214 A C 1.648 179.227 177.584 -0.008 0.000 1.175 214 A CA 3.089 55.116 52.037 -0.016 0.000 0.628 214 A CB -0.611 18.378 19.000 -0.019 0.000 0.814 214 A HN 0.450 8.475 8.150 -0.026 0.110 0.444 215 N N -1.893 116.804 118.700 -0.005 0.000 2.142 215 N HA -0.277 4.463 4.740 0.000 0.000 0.186 215 N C 2.005 177.514 175.510 -0.002 0.000 1.023 215 N CA 2.725 55.774 53.050 -0.001 0.000 0.852 215 N CB -0.393 38.095 38.487 0.002 0.000 0.998 215 N HN -0.517 7.860 8.380 -0.006 0.000 0.424 216 D N -0.205 120.193 120.400 -0.003 0.000 2.224 216 D HA -0.084 4.555 4.640 -0.001 0.000 0.205 216 D C 1.632 177.930 176.300 -0.003 0.000 0.965 216 D CA 2.615 56.613 54.000 -0.003 0.000 0.852 216 D CB -0.473 40.325 40.800 -0.003 0.000 0.947 216 D HN -0.402 7.965 8.370 -0.004 0.000 0.494 217 A N -0.225 122.592 122.820 -0.005 0.000 1.930 217 A HA -0.157 4.160 4.320 -0.005 0.000 0.217 217 A C 2.046 179.628 177.584 -0.004 0.000 1.175 217 A CA 2.987 55.021 52.037 -0.005 0.000 0.627 217 A CB -0.555 18.441 19.000 -0.007 0.000 0.815 217 A HN -0.399 7.721 8.150 -0.006 0.026 0.443 218 I N -3.679 116.889 120.570 -0.003 0.000 2.315 218 I HA -0.376 3.793 4.170 -0.003 0.000 0.248 218 I C 1.744 177.860 176.117 -0.002 0.000 1.117 218 I CA 0.564 61.863 61.300 -0.002 0.000 1.404 218 I CB -1.635 36.364 38.000 -0.001 0.000 1.071 218 I HN -0.623 7.574 8.210 -0.003 0.011 0.419 219 S N -0.108 115.591 115.700 -0.001 0.000 2.402 219 S HA -0.369 4.101 4.470 -0.001 0.000 0.233 219 S C 1.699 176.298 174.600 -0.001 0.000 1.030 219 S CA 3.601 61.801 58.200 -0.001 0.000 1.003 219 S CB -0.934 62.265 63.200 -0.001 0.000 0.813 219 S HN -0.294 7.920 8.310 -0.002 0.095 0.477 220 K N 2.523 122.921 120.400 -0.002 0.000 2.103 220 K HA -0.257 4.062 4.320 -0.002 0.000 0.207 220 K C 1.900 178.499 176.600 -0.002 0.000 1.048 220 K CA 3.108 59.394 56.287 -0.002 0.000 0.930 220 K CB -0.384 32.114 32.500 -0.002 0.000 0.716 220 K HN -0.878 7.233 8.250 -0.002 0.138 0.444 221 L N -1.500 119.722 121.223 -0.002 0.000 2.079 221 L HA -0.319 4.019 4.340 -0.002 0.000 0.210 221 L C 1.250 178.119 176.870 -0.001 0.000 1.081 221 L CA 3.058 57.897 54.840 -0.002 0.000 0.752 221 L CB -0.272 41.785 42.059 -0.002 0.000 0.896 221 L HN 0.203 8.298 8.230 -0.002 0.134 0.433 222 N N -3.304 115.395 118.700 -0.001 0.000 2.188 222 N HA -0.300 4.439 4.740 -0.001 0.000 0.184 222 N C 2.081 177.591 175.510 -0.001 0.000 1.018 222 N CA 2.221 55.270 53.050 -0.001 0.000 0.858 222 N CB -0.577 37.909 38.487 -0.000 0.000 0.989 222 N HN -0.739 7.512 8.380 -0.001 0.128 0.426 223 E N -0.012 120.188 120.200 -0.001 0.000 2.110 223 E HA -0.243 4.106 4.350 -0.001 0.000 0.193 223 E C 0.124 176.723 176.600 -0.001 0.000 0.988 223 E CA 2.172 58.571 56.400 -0.001 0.000 0.804 223 E CB 0.748 30.448 29.700 -0.001 0.000 0.745 223 E HN -0.340 7.927 8.360 -0.001 0.092 0.458 224 K N -2.499 117.900 120.400 -0.001 0.000 2.541 224 K HA 0.128 4.447 4.320 -0.001 0.000 0.250 224 K C -1.751 174.848 176.600 -0.001 0.000 0.950 224 K CA -0.829 55.458 56.287 -0.001 0.000 0.805 224 K CB 1.587 34.086 32.500 -0.001 0.000 1.166 224 K HN -0.527 7.714 8.250 -0.001 0.008 0.430 225 D N 7.071 127.471 120.400 -0.001 0.000 2.545 225 D HA 0.038 4.677 4.640 -0.002 0.000 0.227 225 D C -0.912 175.387 176.300 -0.002 0.000 1.150 225 D CA -0.123 53.876 54.000 -0.001 0.000 1.046 225 D CB -1.466 39.333 40.800 -0.001 0.000 1.098 225 D HN 0.324 8.693 8.370 -0.001 0.000 0.502 226 S N 0.259 115.958 115.700 -0.002 0.000 2.568 226 S HA 0.303 4.772 4.470 -0.002 0.000 0.293 226 S C 0.404 175.003 174.600 -0.002 0.000 1.089 226 S CA -1.788 56.411 58.200 -0.002 0.000 0.945 226 S CB 3.429 66.628 63.200 -0.002 0.000 1.077 226 S HN -0.182 8.088 8.310 -0.002 0.039 0.485 227 I N 3.142 123.711 120.570 -0.002 0.000 2.546 227 I HA -0.327 3.842 4.170 -0.003 0.000 0.255 227 I C 1.358 177.473 176.117 -0.002 0.000 1.163 227 I CA 2.138 63.437 61.300 -0.002 0.000 1.457 227 I CB 0.142 38.141 38.000 -0.002 0.000 1.092 227 I HN 0.748 8.957 8.210 -0.002 0.000 0.434 228 E N 0.143 120.342 120.200 -0.002 0.000 2.107 228 E HA -0.316 4.032 4.350 -0.002 0.000 0.191 228 E C 1.976 178.575 176.600 -0.003 0.000 0.982 228 E CA 3.499 59.897 56.400 -0.002 0.000 0.809 228 E CB -0.380 29.319 29.700 -0.002 0.000 0.756 228 E HN 0.428 8.757 8.360 -0.002 0.030 0.459 229 N N -0.784 117.915 118.700 -0.002 0.000 2.188 229 N HA -0.281 4.457 4.740 -0.003 0.000 0.184 229 N C 2.167 177.675 175.510 -0.003 0.000 1.018 229 N CA 3.036 56.084 53.050 -0.003 0.000 0.858 229 N CB -0.473 38.012 38.487 -0.002 0.000 0.989 229 N HN -0.609 7.770 8.380 -0.002 0.000 0.426 230 R N 0.425 120.924 120.500 -0.003 0.000 2.066 230 R HA -0.285 4.053 4.340 -0.003 0.000 0.232 230 R C 1.918 178.215 176.300 -0.004 0.000 1.131 230 R CA 3.095 59.193 56.100 -0.003 0.000 0.955 230 R CB -0.001 30.297 30.300 -0.003 0.000 0.851 230 R HN -0.630 7.628 8.270 -0.003 0.010 0.432 231 R N -0.463 120.035 120.500 -0.003 0.000 2.066 231 R HA -0.230 4.108 4.340 -0.004 0.000 0.232 231 R C 2.584 178.881 176.300 -0.004 0.000 1.131 231 R CA 3.369 59.467 56.100 -0.003 0.000 0.955 231 R CB -0.211 30.087 30.300 -0.003 0.000 0.851 231 R HN -0.503 7.765 8.270 -0.003 0.000 0.432 232 L N -2.059 119.162 121.223 -0.003 0.000 2.046 232 L HA -0.325 4.013 4.340 -0.004 0.000 0.208 232 L C 2.040 178.907 176.870 -0.005 0.000 1.077 232 L CA 2.757 57.594 54.840 -0.004 0.000 0.747 232 L CB -0.292 41.765 42.059 -0.003 0.000 0.896 232 L HN -0.062 8.166 8.230 -0.003 0.000 0.432 233 A N -1.850 120.967 122.820 -0.005 0.000 1.898 233 A HA -0.338 3.978 4.320 -0.006 0.000 0.216 233 A C 2.080 179.660 177.584 -0.006 0.000 1.181 233 A CA 3.084 55.117 52.037 -0.005 0.000 0.620 233 A CB -0.858 18.139 19.000 -0.005 0.000 0.819 233 A HN -0.022 8.126 8.150 -0.004 0.000 0.442 234 Q N -0.556 119.241 119.800 -0.005 0.000 2.124 234 Q HA -0.305 4.032 4.340 -0.005 0.000 0.202 234 Q C 2.154 178.151 176.000 -0.005 0.000 0.977 234 Q CA 2.375 58.175 55.803 -0.005 0.000 0.850 234 Q CB -0.676 28.059 28.738 -0.005 0.000 0.901 234 Q HN 0.020 8.181 8.270 -0.005 0.107 0.429 235 R N -1.806 118.691 120.500 -0.005 0.000 2.127 235 R HA -0.295 4.042 4.340 -0.004 0.000 0.238 235 R C 2.749 179.046 176.300 -0.006 0.000 1.134 235 R CA 3.011 59.108 56.100 -0.004 0.000 0.975 235 R CB -0.152 30.145 30.300 -0.004 0.000 0.865 235 R HN 0.311 8.371 8.270 -0.005 0.208 0.447 236 E N -1.106 119.090 120.200 -0.007 0.000 2.152 236 E HA -0.225 4.119 4.350 -0.009 0.000 0.192 236 E C 2.157 178.749 176.600 -0.012 0.000 0.983 236 E CA 2.573 58.967 56.400 -0.010 0.000 0.818 236 E CB -0.217 29.476 29.700 -0.011 0.000 0.758 236 E HN -0.484 7.735 8.360 -0.007 0.138 0.467 237 V N -0.216 119.692 119.914 -0.010 0.000 2.568 237 V HA -0.395 3.715 4.120 -0.017 0.000 0.253 237 V C 1.346 177.436 176.094 -0.008 0.000 1.072 237 V CA 3.688 65.982 62.300 -0.010 0.000 1.084 237 V CB -0.476 31.344 31.823 -0.005 0.000 0.676 237 V HN -0.426 7.628 8.190 -0.008 0.131 0.469 238 N N -2.028 116.669 118.700 -0.005 0.000 2.515 238 N HA -0.160 4.581 4.740 0.001 0.000 0.185 238 N C -0.154 175.353 175.510 -0.005 0.000 1.109 238 N CA 1.724 54.772 53.050 -0.002 0.000 0.903 238 N CB -0.281 38.206 38.487 -0.001 0.000 0.969 238 N HN -0.462 7.768 8.380 -0.005 0.147 0.450 239 K N -1.215 119.179 120.400 -0.010 0.000 2.358 239 K HA 0.019 4.334 4.320 -0.008 0.000 0.197 239 K C -1.565 175.023 176.600 -0.021 0.000 1.025 239 K CA -1.141 55.138 56.287 -0.012 0.000 1.104 239 K CB 0.406 32.898 32.500 -0.013 0.000 0.855 239 K HN 0.251 8.265 8.250 -0.011 0.229 0.531 240 A N 0.333 123.137 122.820 -0.027 0.000 2.292 240 A HA 0.125 4.406 4.320 -0.066 0.000 0.265 240 A C -2.592 174.967 177.584 -0.042 0.000 1.133 240 A CA -1.404 50.602 52.037 -0.051 0.000 0.807 240 A CB -1.386 17.580 19.000 -0.056 0.000 1.102 240 A HN -0.692 7.253 8.150 -0.020 0.194 0.502 241 P HA -0.136 4.283 4.420 -0.001 0.000 0.260 241 P C 0.851 178.159 177.300 0.013 0.000 1.172 241 P CA 0.693 63.785 63.100 -0.014 0.000 0.760 241 P CB 0.375 32.077 31.700 0.003 0.000 0.773 242 M N 3.360 122.971 119.600 0.020 0.000 2.106 242 M HA -0.394 4.096 4.480 0.016 0.000 0.259 242 M C 1.090 177.406 176.300 0.028 0.000 1.068 242 M CA 2.708 58.021 55.300 0.020 0.000 1.100 242 M CB -0.916 31.695 32.600 0.018 0.000 1.351 242 M HN 0.417 8.719 8.290 0.020 0.000 0.404 243 D N -2.499 117.921 120.400 0.034 0.000 2.340 243 D HA -0.034 4.623 4.640 0.029 0.000 0.220 243 D C -0.019 176.302 176.300 0.035 0.000 1.039 243 D CA 0.993 55.012 54.000 0.031 0.000 0.866 243 D CB -0.766 40.048 40.800 0.023 0.000 0.913 243 D HN 0.408 8.792 8.370 0.039 0.010 0.523 244 V N -2.708 117.234 119.914 0.048 0.000 3.172 244 V HA 0.318 4.468 4.120 0.049 0.000 0.343 244 V C -0.454 175.683 176.094 0.071 0.000 1.429 244 V CA -1.518 60.816 62.300 0.056 0.000 1.149 244 V CB 0.784 32.649 31.823 0.071 0.000 1.106 244 V HN -0.204 7.817 8.190 0.044 0.195 0.526 245 K N 1.771 122.206 120.400 0.057 0.000 1.986 245 K HA -0.185 4.151 4.320 0.027 0.000 0.215 245 K C 1.643 178.279 176.600 0.060 0.000 1.033 245 K CA 3.504 59.816 56.287 0.043 0.000 0.962 245 K CB 0.112 32.628 32.500 0.026 0.000 0.755 245 K HN -0.850 7.431 8.250 0.051 0.000 0.444 246 E N -0.960 119.272 120.200 0.054 0.000 2.273 246 E HA -0.401 3.961 4.350 0.020 0.000 0.198 246 E C 1.429 178.057 176.600 0.047 0.000 1.002 246 E CA 2.937 59.360 56.400 0.037 0.000 0.828 246 E CB -0.446 29.269 29.700 0.025 0.000 0.747 246 E HN 0.539 8.927 8.360 0.047 0.000 0.491 247 H N -0.989 118.085 119.070 0.007 0.000 2.357 247 H HA -0.201 4.360 4.556 0.008 0.000 0.301 247 H C 1.900 177.233 175.328 0.008 0.000 1.082 247 H CA 2.909 58.962 56.048 0.010 0.000 1.342 247 H CB 0.065 29.836 29.762 0.016 0.000 1.389 247 H HN -0.228 8.124 8.280 0.185 0.039 0.511 248 L N -1.101 120.235 121.223 0.188 0.000 2.093 248 L HA -0.355 4.086 4.340 0.169 0.000 0.208 248 L C 1.552 178.444 176.870 0.038 0.000 1.085 248 L CA 2.740 57.650 54.840 0.117 0.000 0.755 248 L CB -0.245 41.857 42.059 0.071 0.000 0.904 248 L HN -0.058 8.178 8.230 0.180 0.102 0.435 249 Q N -0.781 119.029 119.800 0.017 0.000 2.118 249 Q HA -0.478 3.860 4.340 -0.002 0.000 0.211 249 Q C 1.934 177.918 176.000 -0.025 0.000 0.998 249 Q CA 3.216 59.015 55.803 -0.007 0.000 0.872 249 Q CB -0.665 28.066 28.738 -0.012 0.000 0.925 249 Q HN -0.248 7.956 8.270 0.031 0.084 0.414 250 K N -2.428 117.935 120.400 -0.061 0.000 2.097 250 K HA -0.328 3.955 4.320 -0.062 0.000 0.206 250 K C 2.231 178.803 176.600 -0.046 0.000 1.049 250 K CA 2.893 59.131 56.287 -0.081 0.000 0.933 250 K CB -0.662 31.735 32.500 -0.171 0.000 0.717 250 K HN -0.465 7.739 8.250 -0.081 -0.003 0.442 251 Q N -0.397 119.392 119.800 -0.019 0.000 2.124 251 Q HA -0.267 4.080 4.340 0.012 0.000 0.202 251 Q C 2.277 178.283 176.000 0.009 0.000 0.977 251 Q CA 3.084 58.897 55.803 0.016 0.000 0.850 251 Q CB -0.360 28.416 28.738 0.062 0.000 0.901 251 Q HN -0.201 7.935 8.270 -0.015 0.125 0.429 252 L N -0.599 120.627 121.223 0.005 0.000 2.046 252 L HA -0.419 3.924 4.340 0.005 0.000 0.208 252 L C 2.113 178.981 176.870 -0.003 0.000 1.077 252 L CA 4.372 59.213 54.840 0.002 0.000 0.747 252 L CB -0.412 41.647 42.059 -0.001 0.000 0.896 252 L HN 0.244 8.371 8.230 0.004 0.105 0.432 253 D N -1.105 119.290 120.400 -0.008 0.000 2.144 253 D HA -0.325 4.310 4.640 -0.008 0.000 0.199 253 D C 2.283 178.579 176.300 -0.007 0.000 0.984 253 D CA 3.463 57.457 54.000 -0.010 0.000 0.834 253 D CB -0.637 40.154 40.800 -0.016 0.000 0.955 253 D HN -0.624 7.739 8.370 -0.012 0.000 0.465 254 A N -0.620 122.197 122.820 -0.005 0.000 1.930 254 A HA -0.097 4.221 4.320 -0.003 0.000 0.215 254 A C 2.112 179.698 177.584 0.004 0.000 1.176 254 A CA 2.666 54.703 52.037 -0.001 0.000 0.632 254 A CB -0.289 18.712 19.000 0.001 0.000 0.819 254 A HN -0.604 7.446 8.150 -0.008 0.095 0.445 255 L N -0.568 120.658 121.223 0.006 0.000 2.083 255 L HA -0.251 4.246 4.340 0.009 -0.151 0.209 255 L C 1.970 178.842 176.870 0.004 0.000 1.083 255 L CA 3.117 57.961 54.840 0.007 0.000 0.752 255 L CB 0.165 42.229 42.059 0.009 0.000 0.899 255 L HN 0.420 8.461 8.230 0.006 0.193 0.433 256 V N -0.888 119.027 119.914 0.002 0.000 2.343 256 V HA -0.562 3.559 4.120 0.001 0.000 0.247 256 V C 1.486 177.580 176.094 0.000 0.000 1.051 256 V CA 4.396 66.696 62.300 0.000 0.000 1.036 256 V CB -0.586 31.236 31.823 -0.001 0.000 0.654 256 V HN 0.048 8.229 8.190 0.001 0.009 0.451 257 A N -1.697 121.123 122.820 0.000 0.000 1.940 257 A HA -0.399 3.920 4.320 -0.000 0.000 0.219 257 A C 2.259 179.844 177.584 0.001 0.000 1.176 257 A CA 3.118 55.155 52.037 0.000 0.000 0.631 257 A CB -0.785 18.215 19.000 -0.000 0.000 0.814 257 A HN -0.575 7.575 8.150 -0.000 0.000 0.446 258 Q N -1.817 117.985 119.800 0.003 0.000 2.061 258 Q HA -0.442 3.900 4.340 0.004 0.000 0.204 258 Q C 2.716 178.718 176.000 0.003 0.000 0.984 258 Q CA 3.092 58.897 55.803 0.004 0.000 0.846 258 Q CB -0.258 28.484 28.738 0.005 0.000 0.902 258 Q HN -0.468 7.705 8.270 0.003 0.099 0.421 259 K N -1.416 118.986 120.400 0.003 0.000 2.097 259 K HA -0.339 3.982 4.320 0.002 0.000 0.206 259 K C 2.451 179.052 176.600 0.001 0.000 1.049 259 K CA 3.071 59.359 56.287 0.002 0.000 0.933 259 K CB -0.247 32.254 32.500 0.002 0.000 0.717 259 K HN -0.856 7.396 8.250 0.003 0.000 0.442 260 D N -2.216 118.185 120.400 0.001 0.000 2.264 260 D HA -0.226 4.414 4.640 0.000 0.000 0.208 260 D C 1.375 177.675 176.300 0.001 0.000 0.966 260 D CA 2.095 56.095 54.000 0.000 0.000 0.864 260 D CB -0.030 40.770 40.800 -0.000 0.000 0.933 260 D HN -0.550 7.728 8.370 0.001 0.093 0.499 261 A N -2.120 120.701 122.820 0.001 0.000 2.119 261 A HA -0.024 4.297 4.320 0.001 0.000 0.216 261 A C 0.672 178.257 177.584 0.002 0.000 1.152 261 A CA 1.921 53.959 52.037 0.001 0.000 0.708 261 A CB -0.379 18.622 19.000 0.002 0.000 0.805 261 A HN -0.229 7.750 8.150 0.002 0.171 0.460 262 E N -2.414 117.787 120.200 0.002 0.000 2.106 262 E HA -0.288 4.064 4.350 0.002 0.000 0.192 262 E C 2.032 178.633 176.600 0.001 0.000 0.984 262 E CA 1.872 58.273 56.400 0.002 0.000 0.806 262 E CB -0.103 29.598 29.700 0.002 0.000 0.750 262 E HN -0.667 7.532 8.360 0.002 0.162 0.458 263 K N -2.529 117.872 120.400 0.001 0.000 2.057 263 K HA -0.208 4.112 4.320 0.001 0.000 0.207 263 K C 0.594 177.194 176.600 0.001 0.000 1.049 263 K CA 1.720 58.008 56.287 0.001 0.000 0.931 263 K CB 0.426 32.926 32.500 0.000 0.000 0.714 263 K HN -0.426 7.825 8.250 0.001 0.000 0.440 264 K N -1.478 118.923 120.400 0.001 0.000 2.118 264 K HA -0.003 4.317 4.320 0.001 0.000 0.267 264 K C -1.034 175.566 176.600 0.001 0.000 0.991 264 K CA -0.481 55.806 56.287 0.001 0.000 0.916 264 K CB 0.914 33.414 32.500 0.001 0.000 1.041 264 K HN -0.532 7.718 8.250 0.001 0.000 0.455 265 V N -1.870 118.045 119.914 0.001 0.000 2.350 265 V HA 0.216 4.337 4.120 0.001 0.000 0.285 265 V C -1.156 174.939 176.094 0.001 0.000 1.014 265 V CA -1.257 61.044 62.300 0.001 0.000 0.831 265 V CB 0.009 31.833 31.823 0.001 0.000 1.000 265 V HN 0.140 8.331 8.190 0.001 0.000 0.433 266 A N 0.000 122.821 122.820 0.001 0.000 2.254 266 A HA 0.000 4.321 4.320 0.001 0.000 0.244 266 A CA 0.000 52.038 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 8.151 8.150 0.001 0.000 0.486