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 2kw6_1_B DATA FIRST_RESID 251 DATA SEQUENCE MGHHHHHHSH SKYAELLAII EELGKEIRPT YAGSKSAMER LKRGIIHARG DATA SEQUENCE LVRECLAETE RNARS 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 251 M HA 0.000 4.487 4.480 0.012 0.000 0.227 251 M C 0.000 176.312 176.300 0.020 0.000 1.140 251 M CA 0.000 55.307 55.300 0.013 0.000 0.988 251 M CB 0.000 32.607 32.600 0.012 0.000 1.302 252 G N 3.284 112.091 108.800 0.012 0.000 4.699 252 G HA2 0.378 4.330 3.960 -0.013 0.000 0.308 252 G HA3 0.378 4.317 3.960 -0.034 0.000 0.308 252 G C -0.844 174.025 174.900 -0.051 0.000 1.399 252 G CA -0.086 45.003 45.100 -0.019 0.000 1.221 252 G HN 0.016 8.314 8.290 0.013 0.000 0.596 253 H N 0.483 119.481 119.070 -0.119 0.000 2.465 253 H HA -0.075 4.343 4.556 -0.230 0.000 0.289 253 H C -0.655 174.439 175.328 -0.390 0.000 1.022 253 H CA 0.827 56.755 56.048 -0.200 0.000 1.340 253 H CB 0.728 30.442 29.762 -0.079 0.000 1.437 253 H HN -0.265 8.017 8.280 0.098 0.056 0.539 254 H N 1.784 120.662 119.070 -0.319 0.000 3.091 254 H HA -0.205 4.173 4.556 -0.297 0.000 0.289 254 H C -0.513 174.576 175.328 -0.399 0.000 0.995 254 H CA 0.250 56.118 56.048 -0.299 0.000 1.461 254 H CB -0.367 29.339 29.762 -0.094 0.000 1.510 254 H HN -0.032 8.278 8.280 0.048 0.000 0.546 255 H N 4.963 123.709 119.070 -0.540 0.000 2.500 255 H HA 0.140 4.425 4.556 -0.452 0.000 0.351 255 H C -0.296 174.672 175.328 -0.602 0.000 1.281 255 H CA -1.097 54.670 56.048 -0.468 0.000 1.368 255 H CB 1.248 30.914 29.762 -0.161 0.000 1.616 255 H HN 0.210 8.170 8.280 -0.534 0.000 0.591 256 H N -1.524 117.483 119.070 -0.104 0.000 2.508 256 H HA 0.009 4.519 4.556 -0.078 0.000 0.358 256 H C -0.675 174.723 175.328 0.117 0.000 1.212 256 H CA -0.503 55.526 56.048 -0.033 0.000 1.356 256 H CB 1.100 30.857 29.762 -0.009 0.000 1.525 256 H HN 0.225 8.409 8.280 -0.160 0.000 0.578 257 H N 1.713 120.903 119.070 0.199 0.000 3.091 257 H HA -0.139 4.519 4.556 0.169 0.000 0.289 257 H C -0.083 175.361 175.328 0.194 0.000 0.995 257 H CA 0.241 56.390 56.048 0.168 0.000 1.461 257 H CB 0.055 29.878 29.762 0.103 0.000 1.510 257 H HN 0.210 8.702 8.280 0.352 0.000 0.546 258 H N 7.051 125.904 119.070 -0.361 0.000 3.226 258 H HA -0.115 4.348 4.556 -0.154 0.000 0.260 258 H C -0.443 174.670 175.328 -0.358 0.000 0.967 258 H CA -0.224 55.654 56.048 -0.283 0.000 1.435 258 H CB 0.522 30.159 29.762 -0.209 0.000 1.533 258 H HN 0.128 8.446 8.280 0.063 0.000 0.525 259 S N 4.240 119.841 115.700 -0.164 0.000 2.568 259 S HA -0.122 4.232 4.470 -0.194 0.000 0.282 259 S C 0.186 174.693 174.600 -0.155 0.000 1.338 259 S CA 0.045 58.128 58.200 -0.195 0.000 1.045 259 S CB 0.949 64.029 63.200 -0.201 0.000 0.873 259 S HN 0.197 8.422 8.310 -0.142 0.000 0.516 260 H N -0.555 118.492 119.070 -0.039 0.000 3.681 260 H HA -0.038 4.497 4.556 -0.036 0.000 0.242 260 H C -0.653 174.647 175.328 -0.046 0.000 1.428 260 H CA -0.307 55.722 56.048 -0.033 0.000 1.560 260 H CB -1.854 27.899 29.762 -0.016 0.000 1.762 260 H HN 0.280 8.321 8.280 -0.398 0.000 0.592 261 S N 2.426 118.103 115.700 -0.039 0.000 2.552 261 S HA 0.120 4.509 4.470 -0.136 0.000 0.272 261 S C -0.174 174.324 174.600 -0.169 0.000 1.150 261 S CA -0.571 57.551 58.200 -0.130 0.000 0.849 261 S CB 1.355 64.484 63.200 -0.119 0.000 1.113 261 S HN -0.364 7.934 8.310 -0.020 0.000 0.458 262 K N 3.825 124.036 120.400 -0.316 0.000 2.288 262 K HA -0.053 4.174 4.320 -0.154 0.000 0.201 262 K C 1.904 178.359 176.600 -0.243 0.000 1.048 262 K CA 1.555 57.675 56.287 -0.278 0.000 0.956 262 K CB -0.016 32.297 32.500 -0.311 0.000 0.746 262 K HN 0.658 8.649 8.250 -0.431 0.000 0.461 263 Y N -1.360 118.893 120.300 -0.077 0.000 2.242 263 Y HA -0.352 4.144 4.550 -0.089 0.000 0.291 263 Y C 1.841 177.651 175.900 -0.149 0.000 1.137 263 Y CA 2.666 60.706 58.100 -0.100 0.000 1.181 263 Y CB -1.320 37.085 38.460 -0.092 0.000 0.989 263 Y HN -0.530 7.361 8.280 -0.587 0.037 0.527 264 A N -1.039 121.747 122.820 -0.057 0.000 1.873 264 A HA -0.355 3.717 4.320 -0.414 0.000 0.215 264 A C 1.936 179.425 177.584 -0.159 0.000 1.186 264 A CA 3.034 54.905 52.037 -0.277 0.000 0.616 264 A CB -1.022 17.807 19.000 -0.284 0.000 0.823 264 A HN 0.034 8.160 8.150 -0.040 0.000 0.442 265 E N -0.969 119.213 120.200 -0.029 0.000 2.110 265 E HA -0.313 4.086 4.350 0.080 0.000 0.193 265 E C 2.094 178.647 176.600 -0.079 0.000 0.988 265 E CA 2.643 59.039 56.400 -0.006 0.000 0.804 265 E CB 0.027 29.708 29.700 -0.032 0.000 0.745 265 E HN -0.743 7.588 8.360 -0.048 0.000 0.458 266 L N -0.271 120.896 121.223 -0.093 0.000 2.046 266 L HA -0.295 3.954 4.340 -0.152 0.000 0.208 266 L C 1.296 178.129 176.870 -0.062 0.000 1.077 266 L CA 2.998 57.785 54.840 -0.090 0.000 0.747 266 L CB -0.359 41.688 42.059 -0.020 0.000 0.896 266 L HN -0.162 7.819 8.230 -0.077 0.203 0.432 267 L N -0.782 120.406 121.223 -0.060 0.000 1.989 267 L HA -0.439 3.878 4.340 -0.039 0.000 0.211 267 L C 1.314 178.158 176.870 -0.043 0.000 1.071 267 L CA 3.298 58.102 54.840 -0.060 0.000 0.749 267 L CB -0.776 41.211 42.059 -0.120 0.000 0.890 267 L HN -0.129 8.060 8.230 -0.069 0.000 0.431 268 A N -2.109 120.696 122.820 -0.025 0.000 1.940 268 A HA -0.355 3.927 4.320 -0.062 0.000 0.219 268 A C 2.446 180.015 177.584 -0.025 0.000 1.176 268 A CA 2.928 54.956 52.037 -0.016 0.000 0.631 268 A CB -0.740 18.287 19.000 0.045 0.000 0.814 268 A HN -0.596 7.546 8.150 -0.014 0.000 0.446 269 I N -1.330 119.215 120.570 -0.042 0.000 2.133 269 I HA -0.547 3.610 4.170 -0.021 0.000 0.238 269 I C 1.839 177.945 176.117 -0.019 0.000 1.074 269 I CA 4.267 65.541 61.300 -0.043 0.000 1.342 269 I CB 0.108 38.040 38.000 -0.112 0.000 1.053 269 I HN -0.581 7.578 8.210 -0.059 0.015 0.404 270 I N -0.822 119.734 120.570 -0.023 0.000 2.286 270 I HA -0.619 3.547 4.170 -0.006 0.000 0.248 270 I C 1.971 178.094 176.117 0.009 0.000 1.115 270 I CA 4.000 65.296 61.300 -0.008 0.000 1.392 270 I CB -0.422 37.570 38.000 -0.012 0.000 1.065 270 I HN -0.255 7.933 8.210 -0.036 0.000 0.418 271 E N -1.397 118.814 120.200 0.018 0.000 2.110 271 E HA -0.387 3.989 4.350 0.043 0.000 0.193 271 E C 2.051 178.678 176.600 0.046 0.000 0.988 271 E CA 2.984 59.411 56.400 0.044 0.000 0.804 271 E CB -0.739 29.008 29.700 0.079 0.000 0.745 271 E HN -0.153 8.212 8.360 0.009 0.000 0.458 272 E N 0.186 120.407 120.200 0.034 0.000 2.152 272 E HA -0.233 4.145 4.350 0.047 0.000 0.192 272 E C 2.322 178.941 176.600 0.032 0.000 0.983 272 E CA 2.099 58.520 56.400 0.036 0.000 0.818 272 E CB -0.191 29.525 29.700 0.027 0.000 0.758 272 E HN -0.845 7.421 8.360 0.021 0.106 0.467 273 L N -1.551 119.687 121.223 0.025 0.000 2.131 273 L HA -0.370 3.986 4.340 0.027 0.000 0.210 273 L C 2.075 178.959 176.870 0.023 0.000 1.092 273 L CA 2.361 57.215 54.840 0.023 0.000 0.759 273 L CB -0.506 41.563 42.059 0.017 0.000 0.903 273 L HN 0.015 8.169 8.230 0.019 0.088 0.435 274 G N -3.149 105.665 108.800 0.024 0.000 2.442 274 G HA2 -0.377 3.591 3.960 0.014 0.000 0.219 274 G HA3 -0.377 3.598 3.960 0.025 0.000 0.219 274 G C 0.065 174.980 174.900 0.025 0.000 1.141 274 G CA 1.840 46.953 45.100 0.022 0.000 0.763 274 G HN -0.428 7.771 8.290 0.025 0.106 0.554 275 K N 0.189 120.608 120.400 0.033 0.000 2.062 275 K HA -0.113 4.226 4.320 0.031 0.000 0.205 275 K C 2.336 178.957 176.600 0.035 0.000 1.051 275 K CA 2.459 58.766 56.287 0.034 0.000 0.941 275 K CB 0.099 32.623 32.500 0.039 0.000 0.719 275 K HN -0.811 7.344 8.250 0.036 0.116 0.440 276 E N -0.965 119.255 120.200 0.035 0.000 2.265 276 E HA -0.274 4.098 4.350 0.038 0.000 0.196 276 E C 2.523 179.150 176.600 0.045 0.000 0.996 276 E CA 2.122 58.545 56.400 0.037 0.000 0.832 276 E CB -0.941 28.779 29.700 0.035 0.000 0.756 276 E HN -0.477 7.816 8.360 0.033 0.087 0.491 277 I N -0.273 120.321 120.570 0.040 0.000 2.208 277 I HA -0.524 3.677 4.170 0.052 0.000 0.245 277 I C 1.832 177.998 176.117 0.080 0.000 1.097 277 I CA 3.778 65.105 61.300 0.046 0.000 1.363 277 I CB -0.681 37.326 38.000 0.011 0.000 1.051 277 I HN -0.575 7.612 8.210 0.032 0.042 0.413 278 R N -1.458 119.083 120.500 0.068 0.000 2.070 278 R HA -0.090 4.321 4.340 0.117 0.000 0.232 278 R C -0.107 176.259 176.300 0.109 0.000 1.138 278 R CA 3.781 59.937 56.100 0.092 0.000 0.936 278 R CB -3.056 27.279 30.300 0.059 0.000 0.839 278 R HN -0.251 8.028 8.270 0.049 0.020 0.429 279 P HA -0.013 4.435 4.420 0.047 0.000 0.219 279 P C 1.368 178.701 177.300 0.055 0.000 1.150 279 P CA 2.674 65.806 63.100 0.054 0.000 0.814 279 P CB -0.355 31.368 31.700 0.038 0.000 0.787 280 T N 2.069 116.665 114.554 0.071 0.000 2.674 280 T HA -0.379 3.998 4.350 0.045 0.000 0.265 280 T C 1.290 176.046 174.700 0.094 0.000 1.039 280 T CA 4.833 66.975 62.100 0.071 0.000 1.150 280 T CB -0.029 68.883 68.868 0.073 0.000 0.864 280 T HN -0.503 7.781 8.240 0.073 0.000 0.427 281 Y N 1.257 121.561 120.300 0.007 0.000 2.274 281 Y HA -0.382 4.171 4.550 0.006 0.000 0.290 281 Y C 1.009 176.913 175.900 0.005 0.000 1.145 281 Y CA 2.264 60.367 58.100 0.006 0.000 1.203 281 Y CB -0.036 38.427 38.460 0.006 0.000 0.984 281 Y HN -0.275 8.143 8.280 0.231 0.000 0.533 282 A N -3.384 119.421 122.820 -0.026 0.000 2.067 282 A HA -0.128 4.094 4.320 -0.163 0.000 0.219 282 A C 0.042 177.564 177.584 -0.104 0.000 1.158 282 A CA 0.884 52.868 52.037 -0.089 0.000 0.661 282 A CB 0.218 19.215 19.000 -0.005 0.000 0.801 282 A HN -0.280 7.819 8.150 0.090 0.104 0.452 283 G N -3.338 105.420 108.800 -0.070 0.000 2.141 283 G HA2 -0.256 3.727 3.960 -0.047 0.000 0.195 283 G HA3 -0.256 3.661 3.960 -0.072 0.000 0.195 283 G C -0.465 174.420 174.900 -0.025 0.000 1.012 283 G CA -0.531 44.536 45.100 -0.054 0.000 0.696 283 G HN -0.447 7.650 8.290 -0.039 0.169 0.508 284 S N 2.206 117.901 115.700 -0.009 0.000 2.448 284 S HA 0.085 4.552 4.470 -0.004 0.000 0.279 284 S C -0.110 174.493 174.600 0.005 0.000 1.195 284 S CA -0.227 57.973 58.200 0.000 0.000 1.051 284 S CB 0.268 63.472 63.200 0.008 0.000 0.948 284 S HN -0.198 8.109 8.310 -0.004 0.000 0.493 285 K N 8.247 128.648 120.400 0.002 0.000 2.211 285 K HA -0.323 4.000 4.320 0.005 0.000 0.203 285 K C 1.390 177.994 176.600 0.008 0.000 1.050 285 K CA 2.969 59.258 56.287 0.004 0.000 0.945 285 K CB -0.362 32.139 32.500 0.001 0.000 0.732 285 K HN 0.698 8.948 8.250 -0.001 0.000 0.451 286 S N -2.627 113.078 115.700 0.008 0.000 2.402 286 S HA -0.194 4.282 4.470 0.010 0.000 0.229 286 S C 1.206 175.815 174.600 0.015 0.000 1.021 286 S CA 2.422 60.628 58.200 0.011 0.000 0.974 286 S CB -0.408 62.797 63.200 0.010 0.000 0.800 286 S HN 0.028 8.319 8.310 0.007 0.023 0.484 287 A N 2.795 125.626 122.820 0.018 0.000 1.874 287 A HA -0.029 4.306 4.320 0.025 0.000 0.214 287 A C 1.832 179.432 177.584 0.027 0.000 1.189 287 A CA 2.372 54.424 52.037 0.025 0.000 0.615 287 A CB -0.063 18.954 19.000 0.029 0.000 0.830 287 A HN -0.625 7.385 8.150 0.016 0.149 0.443 288 M N -3.103 116.512 119.600 0.026 0.000 2.202 288 M HA -0.299 4.200 4.480 0.033 0.000 0.262 288 M C 2.050 178.364 176.300 0.024 0.000 1.063 288 M CA 3.293 58.610 55.300 0.027 0.000 1.097 288 M CB -0.486 32.128 32.600 0.023 0.000 1.382 288 M HN -0.532 7.771 8.290 0.022 0.000 0.413 289 E N -0.504 119.708 120.200 0.020 0.000 2.107 289 E HA -0.237 4.123 4.350 0.017 0.000 0.191 289 E C 2.759 179.372 176.600 0.022 0.000 0.982 289 E CA 2.677 59.087 56.400 0.018 0.000 0.809 289 E CB -0.820 28.887 29.700 0.013 0.000 0.756 289 E HN -0.455 7.903 8.360 0.018 0.013 0.459 290 R N -0.442 120.072 120.500 0.024 0.000 2.075 290 R HA -0.255 4.103 4.340 0.029 0.000 0.232 290 R C 2.607 178.928 176.300 0.034 0.000 1.126 290 R CA 2.994 59.111 56.100 0.029 0.000 0.963 290 R CB -0.058 30.259 30.300 0.028 0.000 0.858 290 R HN -0.678 7.520 8.270 0.023 0.086 0.435 291 L N -0.083 121.159 121.223 0.033 0.000 1.994 291 L HA -0.322 4.038 4.340 0.033 0.000 0.208 291 L C 1.112 178.002 176.870 0.034 0.000 1.071 291 L CA 3.449 58.309 54.840 0.033 0.000 0.745 291 L CB -0.162 41.917 42.059 0.034 0.000 0.892 291 L HN 0.275 8.524 8.230 0.031 0.000 0.431 292 K N -1.799 118.621 120.400 0.032 0.000 2.057 292 K HA -0.416 3.922 4.320 0.030 0.000 0.206 292 K C 2.060 178.683 176.600 0.038 0.000 1.050 292 K CA 3.470 59.775 56.287 0.031 0.000 0.935 292 K CB -0.154 32.361 32.500 0.025 0.000 0.715 292 K HN -0.284 7.983 8.250 0.030 0.000 0.439 293 R N -1.157 119.366 120.500 0.039 0.000 2.081 293 R HA -0.257 4.106 4.340 0.038 0.000 0.235 293 R C 2.567 178.920 176.300 0.087 0.000 1.131 293 R CA 2.625 58.753 56.100 0.047 0.000 0.960 293 R CB -0.601 29.719 30.300 0.034 0.000 0.856 293 R HN -0.246 8.044 8.270 0.034 0.000 0.436 294 G N -1.547 107.301 108.800 0.081 0.000 2.402 294 G HA2 -0.222 3.824 3.960 0.143 0.000 0.216 294 G HA3 -0.222 3.774 3.960 0.060 0.000 0.216 294 G C 1.402 176.342 174.900 0.067 0.000 1.162 294 G CA 1.816 46.970 45.100 0.089 0.000 0.777 294 G HN -0.165 8.161 8.290 0.060 0.000 0.539 295 I N 2.749 123.348 120.570 0.050 0.000 2.202 295 I HA -0.478 3.705 4.170 0.022 0.000 0.242 295 I C 1.755 177.900 176.117 0.046 0.000 1.091 295 I CA 3.893 65.215 61.300 0.035 0.000 1.368 295 I CB 0.144 38.161 38.000 0.028 0.000 1.058 295 I HN -0.312 7.843 8.210 0.048 0.083 0.410 296 I N -1.155 119.450 120.570 0.059 0.000 2.315 296 I HA -0.523 3.675 4.170 0.046 0.000 0.248 296 I C 1.685 177.864 176.117 0.104 0.000 1.117 296 I CA 3.103 64.440 61.300 0.062 0.000 1.404 296 I CB -0.862 37.165 38.000 0.045 0.000 1.071 296 I HN -0.002 8.242 8.210 0.057 0.000 0.419 297 H N 1.296 120.368 119.070 0.003 0.000 2.321 297 H HA -0.413 4.142 4.556 -0.002 0.000 0.300 297 H C 1.747 177.075 175.328 0.000 0.000 1.087 297 H CA 3.537 59.585 56.048 0.000 0.000 1.319 297 H CB 0.654 30.416 29.762 -0.000 0.000 1.379 297 H HN -0.439 7.950 8.280 0.181 0.000 0.501 298 A N -1.166 121.652 122.820 -0.004 0.000 1.877 298 A HA -0.417 3.796 4.320 -0.177 0.000 0.216 298 A C 1.631 179.207 177.584 -0.014 0.000 1.186 298 A CA 3.263 55.253 52.037 -0.078 0.000 0.620 298 A CB -0.748 18.220 19.000 -0.055 0.000 0.822 298 A HN 0.213 8.390 8.150 0.045 0.000 0.443 299 R N -1.103 119.408 120.500 0.019 0.000 2.091 299 R HA -0.347 4.004 4.340 0.018 0.000 0.238 299 R C 2.309 178.627 176.300 0.030 0.000 1.136 299 R CA 3.221 59.335 56.100 0.024 0.000 0.959 299 R CB -0.109 30.208 30.300 0.028 0.000 0.856 299 R HN 0.116 8.403 8.270 0.029 0.000 0.437 300 G N -1.570 107.259 108.800 0.048 0.000 2.418 300 G HA2 -0.279 3.704 3.960 0.037 0.000 0.217 300 G HA3 -0.279 3.726 3.960 0.075 0.000 0.217 300 G C 1.327 176.248 174.900 0.036 0.000 1.158 300 G CA 1.835 46.965 45.100 0.051 0.000 0.771 300 G HN -0.373 7.876 8.290 0.065 0.081 0.545 301 L N 0.866 122.105 121.223 0.025 0.000 2.083 301 L HA -0.406 3.922 4.340 -0.020 0.000 0.209 301 L C 2.501 179.366 176.870 -0.010 0.000 1.083 301 L CA 2.566 57.395 54.840 -0.018 0.000 0.752 301 L CB -0.240 41.776 42.059 -0.072 0.000 0.899 301 L HN -0.480 7.687 8.230 0.031 0.082 0.433 302 V N -0.531 119.394 119.914 0.018 0.000 2.358 302 V HA -0.445 3.724 4.120 0.082 0.000 0.246 302 V C 2.441 178.558 176.094 0.039 0.000 1.047 302 V CA 3.781 66.109 62.300 0.046 0.000 1.035 302 V CB -0.218 31.628 31.823 0.038 0.000 0.658 302 V HN -0.241 7.957 8.190 0.012 0.000 0.452 303 R N -0.984 119.531 120.500 0.025 0.000 2.092 303 R HA -0.342 4.012 4.340 0.024 0.000 0.231 303 R C 2.569 178.879 176.300 0.017 0.000 1.119 303 R CA 3.700 59.813 56.100 0.021 0.000 0.970 303 R CB -0.444 29.867 30.300 0.018 0.000 0.864 303 R HN -0.335 7.949 8.270 0.023 0.000 0.440 304 E N -0.744 119.461 120.200 0.008 0.000 2.051 304 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 304 E C 2.355 178.954 176.600 -0.002 0.000 0.991 304 E CA 2.838 59.234 56.400 -0.005 0.000 0.799 304 E CB -0.483 29.201 29.700 -0.026 0.000 0.748 304 E HN -0.283 8.081 8.360 0.007 0.000 0.449 305 C N -3.143 116.163 119.300 0.009 0.000 2.485 305 C HA -0.109 4.370 4.460 0.033 0.000 0.277 305 C C 1.729 176.769 174.990 0.083 0.000 1.376 305 C CA 2.062 61.115 59.018 0.058 0.000 1.759 305 C CB 0.337 28.160 27.740 0.139 0.000 1.970 305 C HN -0.564 7.671 8.230 0.008 0.000 0.509 306 L N 2.449 123.708 121.223 0.061 0.000 2.005 306 L HA -0.378 3.992 4.340 0.051 0.000 0.207 306 L C 1.787 178.676 176.870 0.032 0.000 1.072 306 L CA 2.977 57.844 54.840 0.045 0.000 0.744 306 L CB -0.028 42.052 42.059 0.034 0.000 0.895 306 L HN 0.191 8.364 8.230 0.052 0.089 0.433 307 A N -2.685 120.150 122.820 0.025 0.000 1.940 307 A HA -0.405 3.925 4.320 0.016 0.000 0.219 307 A C 2.022 179.617 177.584 0.019 0.000 1.176 307 A CA 3.064 55.112 52.037 0.018 0.000 0.631 307 A CB -1.035 17.973 19.000 0.013 0.000 0.814 307 A HN -0.153 8.012 8.150 0.024 0.000 0.446 308 E N -1.976 118.238 120.200 0.023 0.000 2.072 308 E HA -0.267 4.094 4.350 0.018 0.000 0.191 308 E C 2.210 178.829 176.600 0.031 0.000 0.985 308 E CA 2.878 59.293 56.400 0.025 0.000 0.801 308 E CB 0.023 29.739 29.700 0.026 0.000 0.750 308 E HN -0.499 7.862 8.360 0.025 0.014 0.452 309 T N 1.501 116.078 114.554 0.039 0.000 3.035 309 T HA -0.278 4.091 4.350 0.033 0.000 0.268 309 T C 1.526 176.239 174.700 0.021 0.000 1.109 309 T CA 4.412 66.532 62.100 0.034 0.000 1.119 309 T CB -0.347 68.545 68.868 0.040 0.000 0.900 309 T HN -0.232 7.959 8.240 0.046 0.077 0.503 310 E N 1.516 121.728 120.200 0.020 0.000 2.152 310 E HA -0.293 4.065 4.350 0.012 0.000 0.192 310 E C 1.172 177.779 176.600 0.012 0.000 0.983 310 E CA 2.475 58.883 56.400 0.014 0.000 0.818 310 E CB -0.143 29.565 29.700 0.013 0.000 0.758 310 E HN -0.197 8.022 8.360 0.023 0.155 0.467 311 R N -3.368 117.140 120.500 0.013 0.000 2.093 311 R HA -0.119 4.227 4.340 0.009 0.000 0.224 311 R C 1.666 177.973 176.300 0.011 0.000 1.101 311 R CA 1.189 57.296 56.100 0.011 0.000 0.979 311 R CB -0.305 30.002 30.300 0.012 0.000 0.877 311 R HN -0.637 7.546 8.270 0.016 0.096 0.441 312 N N -0.708 118.001 118.700 0.014 0.000 2.085 312 N HA -0.136 4.612 4.740 0.013 0.000 0.191 312 N C 0.124 175.640 175.510 0.010 0.000 1.058 312 N CA 1.363 54.421 53.050 0.014 0.000 0.849 312 N CB 0.835 39.333 38.487 0.019 0.000 1.038 312 N HN -0.418 7.885 8.380 0.017 0.088 0.434 313 A N 0.204 123.030 122.820 0.010 0.000 2.371 313 A HA 0.149 4.472 4.320 0.005 0.000 0.257 313 A C -0.502 177.085 177.584 0.006 0.000 1.089 313 A CA -0.364 51.677 52.037 0.006 0.000 0.794 313 A CB 1.183 20.186 19.000 0.004 0.000 1.029 313 A HN -0.046 8.023 8.150 0.013 0.089 0.488 314 R N 0.633 121.135 120.500 0.004 0.000 2.054 314 R HA -0.195 4.147 4.340 0.004 0.000 0.223 314 R C -0.417 175.885 176.300 0.003 0.000 1.176 314 R CA 1.969 58.071 56.100 0.003 0.000 0.934 314 R CB 0.738 31.039 30.300 0.002 0.000 0.828 314 R HN 0.390 8.661 8.270 0.003 0.000 0.441 315 S N 0.000 115.701 115.700 0.002 0.000 0.000 315 S HA 0.000 4.471 4.470 0.002 0.000 0.000 315 S CA 0.000 58.201 58.200 0.001 0.000 0.000 315 S CB 0.000 63.201 63.200 0.001 0.000 0.000 315 S HN 0.000 8.311 8.310 0.001 0.000 0.000