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 2l76_1_A DATA FIRST_RESID 244 DATA SEQUENCE QGQEDEVVLV EGPTLPETPR LFPLKIRCRA DLVRLPLRMS EPLQSVVDHM DATA SEQUENCE ATHLGVSPSR ILLLFGETEL SPTATPRTLK LGVADIIDCV VLTSS 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 244 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 244 Q C 0.000 175.998 176.000 -0.004 0.000 1.003 244 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 244 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 245 G N 1.913 110.711 108.800 -0.004 0.000 3.373 245 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.235 245 G HA3 -0.131 3.826 3.960 -0.005 0.000 0.235 245 G C -1.217 173.681 174.900 -0.004 0.000 3.905 245 G CA -0.310 44.788 45.100 -0.004 0.000 0.462 245 G HN -0.098 8.190 8.290 -0.003 0.000 0.298 246 Q N 1.626 121.424 119.800 -0.003 0.000 2.664 246 Q HA -0.044 4.294 4.340 -0.003 0.000 0.223 246 Q C -0.733 175.265 176.000 -0.002 0.000 1.298 246 Q CA -0.418 55.384 55.803 -0.003 0.000 0.965 246 Q CB -0.776 27.961 28.738 -0.002 0.000 1.510 246 Q HN 0.294 8.563 8.270 -0.003 0.000 0.567 247 E N 4.803 125.001 120.200 -0.003 0.000 1.993 247 E HA 0.066 4.415 4.350 -0.002 0.000 0.271 247 E C -1.139 175.459 176.600 -0.002 0.000 1.008 247 E CA -0.021 56.377 56.400 -0.003 0.000 0.814 247 E CB -0.393 29.305 29.700 -0.004 0.000 1.098 247 E HN 0.029 8.387 8.360 -0.003 0.000 0.407 248 D N 5.084 125.484 120.400 -0.001 0.000 2.742 248 D HA 0.007 4.647 4.640 -0.000 0.000 0.262 248 D C -1.679 174.621 176.300 0.000 0.000 1.240 248 D CA -0.362 53.637 54.000 -0.000 0.000 0.752 248 D CB 1.163 41.962 40.800 -0.001 0.000 1.290 248 D HN -0.044 8.326 8.370 -0.001 0.000 0.420 249 E N -0.809 119.392 120.200 0.001 0.000 2.265 249 E HA 0.296 4.647 4.350 0.001 0.000 0.262 249 E C -0.368 176.233 176.600 0.001 0.000 0.889 249 E CA -0.650 55.751 56.400 0.001 0.000 0.789 249 E CB 0.885 30.586 29.700 0.002 0.000 1.221 249 E HN 0.228 8.588 8.360 0.001 0.000 0.414 250 V N 0.575 120.490 119.914 0.000 0.000 2.242 250 V HA 0.154 4.274 4.120 0.000 0.000 0.242 250 V C -0.063 176.032 176.094 0.001 0.000 1.240 250 V CA -0.303 61.997 62.300 0.000 0.000 1.211 250 V CB -0.841 30.982 31.823 0.000 0.000 1.338 250 V HN 0.373 8.563 8.190 0.000 0.000 0.499 251 V N 9.747 129.661 119.914 0.001 0.000 2.052 251 V HA 0.066 4.187 4.120 0.001 0.000 0.281 251 V C -0.893 175.202 176.094 0.001 0.000 1.668 251 V CA 0.153 62.453 62.300 0.001 0.000 1.621 251 V CB -1.314 30.510 31.823 0.001 0.000 1.488 251 V HN 0.208 8.368 8.190 0.001 0.031 0.513 252 L N 5.053 126.276 121.223 0.001 0.000 2.731 252 L HA 0.237 4.577 4.340 0.000 0.000 0.256 252 L C -1.797 175.074 176.870 0.000 0.000 0.947 252 L CA -0.160 54.681 54.840 0.000 0.000 0.914 252 L CB 2.177 44.236 42.059 0.000 0.000 1.470 252 L HN -0.447 7.713 8.230 0.000 0.071 0.421 253 V N 2.619 122.533 119.914 0.000 0.000 4.660 253 V HA -0.321 3.800 4.120 0.000 0.000 0.398 253 V C -1.393 174.701 176.094 0.000 0.000 0.675 253 V CA 1.093 63.393 62.300 0.000 0.000 1.614 253 V CB -0.209 31.614 31.823 0.000 0.000 1.958 253 V HN 0.465 8.656 8.190 0.000 0.000 0.477 254 E N 3.048 123.248 120.200 0.000 0.000 7.832 254 E HA -0.153 4.197 4.350 0.000 0.000 0.464 254 E C -1.247 175.354 176.600 0.000 0.000 0.594 254 E CA -0.161 56.240 56.400 0.000 0.000 1.043 254 E CB 1.167 30.867 29.700 0.000 0.000 0.978 254 E HN 0.208 8.568 8.360 0.000 0.000 0.263 255 G N 2.267 111.068 108.800 0.000 0.000 3.205 255 G HA2 0.236 4.196 3.960 0.000 0.000 0.343 255 G HA3 0.236 4.196 3.960 0.000 0.000 0.343 255 G C -1.774 173.126 174.900 0.000 0.000 1.305 255 G CA -1.164 43.936 45.100 0.000 0.000 1.120 255 G HN 0.047 8.338 8.290 0.000 0.000 0.472 256 P HA 0.150 4.570 4.420 0.000 0.000 0.277 256 P C -0.258 177.042 177.300 0.000 0.000 1.271 256 P CA -1.003 62.097 63.100 0.000 0.000 0.795 256 P CB 0.644 32.344 31.700 0.000 0.000 1.101 257 T N 0.026 114.580 114.554 0.000 0.000 2.750 257 T HA -0.051 4.299 4.350 -0.000 0.000 0.286 257 T C -0.130 174.570 174.700 -0.000 0.000 0.911 257 T CA 0.226 62.326 62.100 -0.000 0.000 1.130 257 T CB -0.550 68.318 68.868 -0.000 0.000 0.873 257 T HN -0.063 8.177 8.240 0.000 0.000 0.536 258 L N 8.386 129.609 121.223 -0.000 0.000 2.287 258 L HA 0.390 4.730 4.340 0.000 0.000 0.280 258 L C -0.481 176.389 176.870 -0.000 0.000 1.055 258 L CA -2.077 52.763 54.840 0.000 0.000 0.863 258 L CB -0.045 42.014 42.059 0.000 0.000 1.245 258 L HN 0.141 8.371 8.230 -0.000 0.000 0.432 259 P HA -0.127 4.293 4.420 -0.001 0.000 0.221 259 P C -0.377 176.923 177.300 -0.000 0.000 1.150 259 P CA 0.289 63.389 63.100 -0.000 0.000 0.800 259 P CB 0.507 32.207 31.700 -0.000 0.000 0.787 260 E N -0.119 120.081 120.200 0.000 0.000 2.238 260 E HA -0.109 4.242 4.350 0.001 0.000 0.264 260 E C -0.544 176.057 176.600 0.001 0.000 1.136 260 E CA -0.409 55.992 56.400 0.001 0.000 0.929 260 E CB -0.411 29.290 29.700 0.002 0.000 1.010 260 E HN -0.138 8.202 8.360 0.000 0.021 0.440 261 T N 5.967 120.522 114.554 0.001 0.000 2.860 261 T HA 0.153 4.503 4.350 -0.000 0.000 0.299 261 T C -0.789 173.914 174.700 0.004 0.000 1.045 261 T CA -1.534 60.567 62.100 0.001 0.000 1.071 261 T CB -0.175 68.691 68.868 -0.002 0.000 0.985 261 T HN -0.221 8.020 8.240 0.001 0.000 0.537 262 P HA -0.014 4.413 4.420 0.012 0.000 0.271 262 P C -0.459 176.854 177.300 0.021 0.000 1.244 262 P CA -0.320 62.787 63.100 0.013 0.000 0.793 262 P CB 0.577 32.285 31.700 0.013 0.000 0.984 263 R N 0.246 120.765 120.500 0.032 0.000 2.429 263 R HA -0.038 4.326 4.340 0.039 0.000 0.302 263 R C -0.174 176.180 176.300 0.091 0.000 1.268 263 R CA -0.276 55.853 56.100 0.048 0.000 1.090 263 R CB -1.199 29.123 30.300 0.037 0.000 1.102 263 R HN 0.276 8.563 8.270 0.029 0.000 0.522 264 L N 4.102 125.370 121.223 0.075 0.000 2.479 264 L HA 0.065 4.572 4.340 0.120 -0.095 0.249 264 L C 0.211 177.188 176.870 0.180 0.000 1.178 264 L CA 0.202 55.090 54.840 0.080 0.000 0.811 264 L CB 1.085 43.125 42.059 -0.031 0.000 1.187 264 L HN -0.331 7.924 8.230 0.043 0.000 0.480 265 F N -4.405 115.524 119.950 -0.036 0.000 2.631 265 F HA 0.496 5.004 4.527 -0.032 0.000 0.308 265 F C -2.937 172.837 175.800 -0.044 0.000 1.097 265 F CA -3.316 54.663 58.000 -0.036 0.000 0.952 265 F CB 0.827 39.806 39.000 -0.035 0.000 1.307 265 F HN 0.358 8.516 8.300 -0.238 0.000 0.450 266 P HA -0.023 4.463 4.420 -0.188 -0.178 0.266 266 P C -1.305 175.941 177.300 -0.091 0.000 1.419 266 P CA -0.360 62.680 63.100 -0.099 0.000 1.112 266 P CB -1.134 30.558 31.700 -0.013 0.000 1.438 267 L N 5.689 126.701 121.223 -0.351 0.000 2.513 267 L HA -0.169 4.162 4.340 -0.014 0.000 0.272 267 L C -1.035 175.793 176.870 -0.070 0.000 1.187 267 L CA -0.088 54.621 54.840 -0.218 0.000 0.895 267 L CB 0.443 42.294 42.059 -0.347 0.000 1.147 267 L HN 0.076 7.991 8.230 -0.525 0.000 0.483 268 K N 8.414 128.828 120.400 0.024 0.000 2.250 268 K HA 0.246 4.700 4.320 0.003 -0.132 0.280 268 K C -0.816 175.801 176.600 0.028 0.000 1.098 268 K CA -1.416 54.887 56.287 0.026 0.000 0.916 268 K CB -0.109 32.425 32.500 0.058 0.000 1.209 268 K HN -0.297 8.004 8.250 0.085 0.000 0.461 269 I N 6.200 126.773 120.570 0.006 0.000 2.498 269 I HA 0.312 4.636 4.170 0.042 -0.129 0.301 269 I C -1.156 174.979 176.117 0.030 0.000 0.984 269 I CA -1.367 59.946 61.300 0.022 0.000 1.204 269 I CB 2.037 40.042 38.000 0.008 0.000 1.362 269 I HN 0.722 8.922 8.210 -0.017 0.000 0.471 270 R N 5.105 125.634 120.500 0.048 0.000 2.265 270 R HA 0.612 5.124 4.340 0.041 -0.148 0.328 270 R C -0.498 175.835 176.300 0.054 0.000 0.969 270 R CA -1.427 54.702 56.100 0.048 0.000 0.832 270 R CB 1.894 32.225 30.300 0.051 0.000 1.139 270 R HN 0.498 8.697 8.270 0.058 0.106 0.457 271 C N 6.140 125.477 119.300 0.062 0.000 2.724 271 C HA -0.002 4.520 4.460 0.103 0.000 0.270 271 C C 0.978 176.010 174.990 0.071 0.000 2.271 271 C CA -0.164 58.911 59.018 0.094 0.000 1.857 271 C CB 2.387 30.218 27.740 0.153 0.000 1.917 271 C HN 0.402 8.664 8.230 0.053 0.000 0.551 272 R N -0.357 120.185 120.500 0.069 0.000 2.120 272 R HA -0.249 4.113 4.340 0.037 0.000 0.234 272 R C -0.496 175.826 176.300 0.036 0.000 1.123 272 R CA 2.514 58.639 56.100 0.042 0.000 0.975 272 R CB -0.228 30.090 30.300 0.029 0.000 0.866 272 R HN 0.499 8.822 8.270 0.088 0.000 0.446 273 A N -3.785 119.061 122.820 0.043 0.000 2.455 273 A HA 0.073 4.411 4.320 0.029 0.000 0.233 273 A C -2.267 175.341 177.584 0.039 0.000 0.968 273 A CA -0.256 51.801 52.037 0.034 0.000 1.189 273 A CB 0.130 19.146 19.000 0.026 0.000 1.175 273 A HN -0.391 7.765 8.150 0.058 0.029 0.451 274 D N -1.978 118.451 120.400 0.049 0.000 2.599 274 D HA 0.182 4.845 4.640 0.038 0.000 0.252 274 D C -2.320 174.004 176.300 0.040 0.000 1.232 274 D CA -0.261 53.768 54.000 0.048 0.000 0.819 274 D CB 2.307 43.147 40.800 0.066 0.000 1.401 274 D HN -0.403 8.000 8.370 0.055 0.000 0.429 275 L N 0.692 121.932 121.223 0.028 0.000 2.296 275 L HA 0.494 5.009 4.340 0.020 -0.163 0.286 275 L C -0.376 176.492 176.870 -0.005 0.000 1.023 275 L CA -0.984 53.866 54.840 0.017 0.000 0.812 275 L CB 1.509 43.580 42.059 0.020 0.000 1.223 275 L HN 0.116 8.362 8.230 0.027 0.000 0.421 276 V N 4.393 124.292 119.914 -0.025 0.000 2.555 276 V HA 0.279 4.368 4.120 -0.053 0.000 0.302 276 V C -1.525 174.536 176.094 -0.055 0.000 1.038 276 V CA -1.327 60.938 62.300 -0.058 0.000 0.887 276 V CB 2.742 34.493 31.823 -0.119 0.000 0.991 276 V HN 0.765 8.946 8.190 -0.015 0.000 0.434 277 R N 4.743 125.204 120.500 -0.065 0.000 2.494 277 R HA 0.964 5.537 4.340 -0.090 -0.287 0.305 277 R C -0.541 175.668 176.300 -0.152 0.000 0.959 277 R CA -1.504 54.543 56.100 -0.088 0.000 0.864 277 R CB 2.137 32.404 30.300 -0.053 0.000 1.159 277 R HN 0.231 8.467 8.270 -0.056 0.000 0.446 278 L N -0.218 120.868 121.223 -0.228 0.000 2.381 278 L HA 0.675 4.857 4.340 -0.264 0.000 0.268 278 L C -2.762 173.935 176.870 -0.289 0.000 0.997 278 L CA -3.585 51.068 54.840 -0.311 0.000 0.818 278 L CB 1.266 43.001 42.059 -0.539 0.000 1.310 278 L HN 0.100 8.199 8.230 -0.218 0.000 0.416 279 P HA 0.065 4.506 4.420 -0.244 -0.167 0.276 279 P C -1.539 175.604 177.300 -0.261 0.000 1.264 279 P CA -0.188 62.778 63.100 -0.223 0.000 0.769 279 P CB -0.512 31.109 31.700 -0.132 0.000 0.840 280 L N 1.091 122.083 121.223 -0.384 0.000 2.434 280 L HA 0.528 4.736 4.340 -0.221 0.000 0.260 280 L C -2.235 174.436 176.870 -0.332 0.000 0.983 280 L CA -1.410 53.215 54.840 -0.358 0.000 0.820 280 L CB 3.893 45.710 42.059 -0.403 0.000 1.361 280 L HN 0.354 8.279 8.230 -0.508 0.000 0.410 281 R N 2.920 123.353 120.500 -0.112 0.000 2.500 281 R HA 0.129 4.548 4.340 0.132 0.000 0.275 281 R C 0.654 177.045 176.300 0.153 0.000 1.051 281 R CA -0.050 56.081 56.100 0.052 0.000 1.088 281 R CB 0.653 30.971 30.300 0.030 0.000 1.063 281 R HN 0.338 8.546 8.270 -0.103 0.000 0.511 282 M N 1.509 121.277 119.600 0.280 0.000 2.229 282 M HA -0.240 4.444 4.480 0.339 0.000 0.264 282 M C 1.289 177.648 176.300 0.099 0.000 1.063 282 M CA 3.971 59.409 55.300 0.230 0.000 1.114 282 M CB 0.018 32.685 32.600 0.112 0.000 1.387 282 M HN 0.391 8.840 8.290 0.265 0.000 0.420 283 S N -3.330 112.410 115.700 0.067 0.000 2.489 283 S HA -0.183 4.304 4.470 0.028 0.000 0.228 283 S C -0.121 174.493 174.600 0.023 0.000 0.995 283 S CA 1.238 59.459 58.200 0.034 0.000 0.934 283 S CB -0.313 62.902 63.200 0.025 0.000 0.771 283 S HN -0.323 8.013 8.310 0.077 0.020 0.522 284 E N 3.710 123.923 120.200 0.021 0.000 2.324 284 E HA 0.170 4.519 4.350 -0.002 0.000 0.271 284 E C -1.641 174.959 176.600 0.000 0.000 1.028 284 E CA -2.792 53.607 56.400 -0.001 0.000 0.890 284 E CB 0.233 29.916 29.700 -0.027 0.000 1.004 284 E HN -0.759 7.447 8.360 0.035 0.175 0.431 285 P HA -0.053 4.487 4.420 0.007 -0.116 0.272 285 P C 0.505 177.802 177.300 -0.005 0.000 1.240 285 P CA -0.566 62.535 63.100 0.002 0.000 0.791 285 P CB 1.182 32.884 31.700 0.003 0.000 0.978 286 L N -1.038 120.186 121.223 0.001 0.000 2.450 286 L HA -0.342 3.990 4.340 -0.012 0.000 0.224 286 L C 2.167 179.038 176.870 0.001 0.000 1.149 286 L CA 1.998 56.838 54.840 -0.001 0.000 0.816 286 L CB -1.032 41.033 42.059 0.010 0.000 0.932 286 L HN 0.130 8.364 8.230 0.006 0.000 0.449 287 Q N 0.233 120.035 119.800 0.003 0.000 2.248 287 Q HA -0.448 3.900 4.340 0.013 0.000 0.208 287 Q C 1.878 177.883 176.000 0.008 0.000 0.984 287 Q CA 2.810 58.618 55.803 0.008 0.000 0.875 287 Q CB -1.049 27.693 28.738 0.007 0.000 0.910 287 Q HN 0.021 8.233 8.270 0.003 0.060 0.433 288 S N -0.992 114.703 115.700 -0.007 0.000 2.343 288 S HA -0.285 4.183 4.470 -0.004 0.000 0.219 288 S C 1.793 176.391 174.600 -0.003 0.000 1.033 288 S CA 3.849 62.038 58.200 -0.018 0.000 1.014 288 S CB -0.351 62.815 63.200 -0.058 0.000 0.915 288 S HN -0.499 7.778 8.310 -0.014 0.025 0.435 289 V N -0.690 119.212 119.914 -0.020 0.000 2.515 289 V HA -0.282 3.831 4.120 -0.012 0.000 0.250 289 V C 1.319 177.445 176.094 0.053 0.000 1.058 289 V CA 3.032 65.332 62.300 -0.001 0.000 1.064 289 V CB -1.047 30.760 31.823 -0.027 0.000 0.675 289 V HN -0.733 7.438 8.190 -0.032 0.000 0.461 290 V N 2.628 122.565 119.914 0.039 0.000 2.261 290 V HA -0.582 3.566 4.120 0.045 0.000 0.246 290 V C 1.651 177.777 176.094 0.054 0.000 1.047 290 V CA 4.997 67.323 62.300 0.043 0.000 1.015 290 V CB -0.377 31.463 31.823 0.029 0.000 0.642 290 V HN 0.099 8.277 8.190 0.023 0.025 0.446 291 D N -1.224 119.208 120.400 0.054 0.000 2.117 291 D HA -0.365 4.297 4.640 0.036 0.000 0.197 291 D C 1.370 177.713 176.300 0.072 0.000 0.987 291 D CA 3.421 57.453 54.000 0.052 0.000 0.829 291 D CB 0.209 41.037 40.800 0.046 0.000 0.961 291 D HN -0.340 8.057 8.370 0.046 0.000 0.460 292 H N -0.007 119.063 119.070 0.000 0.000 2.326 292 H HA -0.197 4.363 4.556 0.007 0.000 0.301 292 H C 2.518 177.864 175.328 0.031 0.000 1.081 292 H CA 3.666 59.715 56.048 0.001 0.000 1.334 292 H CB 0.317 30.062 29.762 -0.030 0.000 1.385 292 H HN -0.563 7.821 8.280 0.174 0.000 0.504 293 M N -2.090 117.584 119.600 0.125 0.000 2.229 293 M HA -0.295 4.264 4.480 0.132 0.000 0.264 293 M C 1.956 178.309 176.300 0.089 0.000 1.063 293 M CA 1.242 56.609 55.300 0.113 0.000 1.114 293 M CB -1.228 31.436 32.600 0.106 0.000 1.387 293 M HN -0.077 8.308 8.290 0.158 0.000 0.420 294 A N -0.585 122.265 122.820 0.051 0.000 1.902 294 A HA -0.264 4.072 4.320 0.027 0.000 0.217 294 A C 1.820 179.407 177.584 0.005 0.000 1.181 294 A CA 3.273 55.326 52.037 0.026 0.000 0.623 294 A CB -0.880 18.132 19.000 0.021 0.000 0.818 294 A HN 0.106 8.271 8.150 0.055 0.017 0.443 295 T N -1.158 113.388 114.554 -0.012 0.000 2.867 295 T HA -0.287 4.044 4.350 -0.031 0.000 0.268 295 T C 1.506 176.185 174.700 -0.035 0.000 1.057 295 T CA 4.887 66.964 62.100 -0.039 0.000 1.136 295 T CB -0.054 68.770 68.868 -0.073 0.000 0.874 295 T HN -0.430 7.803 8.240 -0.012 0.000 0.466 296 H N 1.741 120.729 119.070 -0.136 0.000 2.395 296 H HA -0.093 4.388 4.556 -0.125 0.000 0.299 296 H C 1.046 176.340 175.328 -0.057 0.000 1.070 296 H CA 2.433 58.412 56.048 -0.114 0.000 1.356 296 H CB 0.110 29.801 29.762 -0.119 0.000 1.401 296 H HN -0.510 7.672 8.280 0.036 0.120 0.524 297 L N -3.367 117.807 121.223 -0.082 0.000 2.567 297 L HA 0.039 4.254 4.340 -0.207 0.000 0.225 297 L C 0.626 177.448 176.870 -0.080 0.000 1.119 297 L CA -0.004 54.770 54.840 -0.109 0.000 0.871 297 L CB 0.638 42.687 42.059 -0.017 0.000 1.036 297 L HN -0.276 7.967 8.230 0.022 0.000 0.459 298 G N -1.166 107.597 108.800 -0.061 0.000 2.147 298 G HA2 -0.366 3.568 3.960 -0.042 0.000 0.244 298 G HA3 -0.366 3.562 3.960 -0.053 0.000 0.244 298 G C -0.554 174.330 174.900 -0.027 0.000 1.005 298 G CA 0.612 45.684 45.100 -0.046 0.000 0.713 298 G HN -0.246 7.961 8.290 -0.054 0.051 0.515 299 V N -5.623 114.280 119.914 -0.017 0.000 3.234 299 V HA 0.579 4.694 4.120 -0.010 0.000 0.317 299 V C -1.442 174.651 176.094 -0.002 0.000 1.147 299 V CA -2.881 59.415 62.300 -0.008 0.000 1.037 299 V CB 1.937 33.758 31.823 -0.002 0.000 1.148 299 V HN -0.430 7.715 8.190 -0.016 0.036 0.455 300 S N 0.275 115.976 115.700 0.001 0.000 2.565 300 S HA 0.334 4.806 4.470 0.003 0.000 0.274 300 S C 0.031 174.636 174.600 0.010 0.000 1.309 300 S CA -1.939 56.264 58.200 0.004 0.000 1.043 300 S CB -0.636 62.566 63.200 0.004 0.000 0.939 300 S HN 0.023 8.333 8.310 0.001 0.000 0.504 301 P HA -0.115 4.318 4.420 0.022 0.000 0.218 301 P C 1.449 178.758 177.300 0.016 0.000 1.146 301 P CA 1.979 65.089 63.100 0.017 0.000 0.813 301 P CB 0.283 31.993 31.700 0.017 0.000 0.778 302 S N -2.736 112.971 115.700 0.012 0.000 2.419 302 S HA -0.182 4.295 4.470 0.012 0.000 0.233 302 S C 1.016 175.623 174.600 0.013 0.000 1.016 302 S CA 2.093 60.300 58.200 0.012 0.000 0.974 302 S CB -0.174 63.032 63.200 0.009 0.000 0.786 302 S HN 0.154 8.434 8.310 0.010 0.036 0.492 303 R N -2.748 117.759 120.500 0.013 0.000 2.200 303 R HA -0.044 4.303 4.340 0.012 0.000 0.208 303 R C -0.654 175.656 176.300 0.018 0.000 1.033 303 R CA 0.394 56.501 56.100 0.013 0.000 1.000 303 R CB 0.706 31.012 30.300 0.010 0.000 0.906 303 R HN -0.590 7.535 8.270 0.012 0.152 0.462 304 I N -0.502 120.081 120.570 0.021 0.000 2.471 304 I HA -0.085 4.217 4.170 0.029 -0.115 0.286 304 I C -0.417 175.716 176.117 0.028 0.000 1.079 304 I CA -0.989 60.328 61.300 0.028 0.000 1.398 304 I CB -1.139 36.881 38.000 0.034 0.000 1.403 304 I HN -0.728 7.337 8.210 0.020 0.158 0.530 305 L N 8.523 129.764 121.223 0.030 0.000 2.376 305 L HA 0.356 4.714 4.340 0.030 0.000 0.275 305 L C -2.050 174.844 176.870 0.039 0.000 0.987 305 L CA -1.314 53.545 54.840 0.032 0.000 0.828 305 L CB 3.667 45.742 42.059 0.027 0.000 1.249 305 L HN 0.443 8.691 8.230 0.031 0.000 0.409 306 L N 6.725 127.975 121.223 0.045 0.000 2.305 306 L HA 0.411 5.011 4.340 0.059 -0.224 0.281 306 L C -0.830 176.083 176.870 0.071 0.000 1.085 306 L CA -0.849 54.026 54.840 0.058 0.000 0.813 306 L CB -0.139 41.954 42.059 0.057 0.000 1.157 306 L HN 0.409 8.664 8.230 0.041 0.000 0.436 307 L N 1.091 122.365 121.223 0.085 0.000 2.457 307 L HA 0.484 5.069 4.340 0.091 -0.190 0.266 307 L C -0.906 176.041 176.870 0.129 0.000 0.979 307 L CA -1.164 53.728 54.840 0.086 0.000 0.857 307 L CB 2.345 44.430 42.059 0.044 0.000 1.213 307 L HN -0.017 8.336 8.230 0.085 -0.073 0.418 308 F N 6.518 126.478 119.950 0.016 0.000 2.423 308 F HA 0.337 4.875 4.527 0.017 0.000 0.356 308 F C 0.527 176.335 175.800 0.013 0.000 1.170 308 F CA -1.242 56.767 58.000 0.016 0.000 1.163 308 F CB -0.019 38.991 39.000 0.018 0.000 1.318 308 F HN -0.215 8.234 8.300 0.248 0.000 0.569 309 G N 8.299 116.867 108.800 -0.386 0.000 5.206 309 G HA2 -0.483 3.295 3.960 -0.303 0.000 0.328 309 G HA3 -0.483 3.139 3.960 -0.563 0.000 0.328 309 G C 0.175 174.969 174.900 -0.176 0.000 1.382 309 G CA 1.367 46.240 45.100 -0.377 0.000 0.994 309 G HN -0.068 8.091 8.290 -0.219 0.000 0.800 310 E N 1.623 121.740 120.200 -0.137 0.000 2.665 310 E HA 0.183 4.504 4.350 -0.047 0.000 0.225 310 E C -0.727 175.865 176.600 -0.013 0.000 0.922 310 E CA -0.860 55.505 56.400 -0.059 0.000 1.242 310 E CB 2.580 32.246 29.700 -0.057 0.000 1.197 310 E HN 0.133 8.355 8.360 -0.178 0.031 0.581 311 T N 3.316 117.879 114.554 0.015 0.000 2.909 311 T HA 0.059 4.433 4.350 0.041 0.000 0.289 311 T C -1.687 173.052 174.700 0.065 0.000 1.005 311 T CA -0.217 61.918 62.100 0.059 0.000 1.084 311 T CB 1.814 70.752 68.868 0.116 0.000 0.975 311 T HN -0.576 7.662 8.240 -0.002 0.000 0.509 312 E N 6.954 127.186 120.200 0.053 0.000 2.081 312 E HA 0.135 4.513 4.350 0.047 0.000 0.281 312 E C -1.043 175.588 176.600 0.051 0.000 0.986 312 E CA -0.862 55.566 56.400 0.046 0.000 0.796 312 E CB 0.591 30.309 29.700 0.031 0.000 1.085 312 E HN 0.171 8.559 8.360 0.047 0.000 0.398 313 L N 7.132 128.389 121.223 0.058 0.000 2.400 313 L HA 0.238 4.606 4.340 0.047 0.000 0.264 313 L C -1.040 175.852 176.870 0.037 0.000 1.061 313 L CA -0.639 54.231 54.840 0.051 0.000 0.799 313 L CB 1.552 43.648 42.059 0.061 0.000 1.240 313 L HN 0.090 8.358 8.230 0.062 0.000 0.461 314 S N -1.967 113.752 115.700 0.030 0.000 2.570 314 S HA 0.384 4.869 4.470 0.025 0.000 0.286 314 S C -0.901 173.712 174.600 0.021 0.000 1.099 314 S CA -2.468 55.746 58.200 0.024 0.000 0.913 314 S CB 1.125 64.337 63.200 0.020 0.000 1.085 314 S HN -0.113 8.215 8.310 0.030 0.000 0.480 315 P HA -0.120 4.310 4.420 0.016 0.000 0.219 315 P C 0.572 177.879 177.300 0.012 0.000 1.146 315 P CA 2.161 65.270 63.100 0.015 0.000 0.808 315 P CB 0.429 32.138 31.700 0.015 0.000 0.779 316 T N -1.720 112.841 114.554 0.012 0.000 2.985 316 T HA -0.190 4.165 4.350 0.009 0.000 0.266 316 T C -0.318 174.388 174.700 0.011 0.000 1.076 316 T CA 1.041 63.147 62.100 0.010 0.000 1.135 316 T CB -0.278 68.596 68.868 0.010 0.000 0.890 316 T HN -0.199 8.011 8.240 0.014 0.038 0.480 317 A N 2.502 125.330 122.820 0.013 0.000 2.462 317 A HA -0.005 4.322 4.320 0.012 0.000 0.243 317 A C -1.153 176.439 177.584 0.013 0.000 1.076 317 A CA 0.271 52.316 52.037 0.013 0.000 0.773 317 A CB 0.594 19.604 19.000 0.017 0.000 1.010 317 A HN -0.624 7.424 8.150 0.015 0.111 0.493 318 T N -1.589 112.972 114.554 0.012 0.000 2.824 318 T HA 0.551 4.913 4.350 0.019 0.000 0.280 318 T C -0.447 174.266 174.700 0.021 0.000 0.995 318 T CA -3.404 58.706 62.100 0.018 0.000 1.009 318 T CB 1.220 70.099 68.868 0.018 0.000 0.955 318 T HN -0.070 8.176 8.240 0.010 0.000 0.452 319 P HA -0.314 4.121 4.420 0.024 0.000 0.219 319 P C 1.426 178.742 177.300 0.026 0.000 1.144 319 P CA 2.256 65.392 63.100 0.061 0.000 0.806 319 P CB 0.075 31.892 31.700 0.194 0.000 0.771 320 R N -1.876 118.639 120.500 0.026 0.000 2.075 320 R HA -0.293 4.031 4.340 -0.027 0.000 0.230 320 R C 2.459 178.744 176.300 -0.025 0.000 1.140 320 R CA 3.463 59.559 56.100 -0.007 0.000 0.928 320 R CB -0.515 29.788 30.300 0.005 0.000 0.834 320 R HN -0.368 7.881 8.270 0.043 0.047 0.429 321 T N 0.417 114.963 114.554 -0.014 0.000 2.867 321 T HA -0.199 4.139 4.350 -0.019 0.000 0.268 321 T C 1.283 175.967 174.700 -0.026 0.000 1.057 321 T CA 2.554 64.644 62.100 -0.016 0.000 1.136 321 T CB -0.205 68.659 68.868 -0.006 0.000 0.874 321 T HN -0.505 7.733 8.240 -0.004 0.000 0.466 322 L N -1.707 119.496 121.223 -0.033 0.000 2.395 322 L HA 0.003 4.319 4.340 -0.039 0.000 0.218 322 L C -0.433 176.366 176.870 -0.118 0.000 1.130 322 L CA 0.340 55.145 54.840 -0.058 0.000 0.826 322 L CB 0.537 42.566 42.059 -0.050 0.000 0.941 322 L HN -0.585 7.606 8.230 -0.023 0.026 0.451 323 K N -3.119 117.217 120.400 -0.107 0.000 3.117 323 K HA -0.392 3.853 4.320 -0.125 0.000 0.269 323 K C -1.006 175.470 176.600 -0.207 0.000 1.098 323 K CA 0.450 56.652 56.287 -0.143 0.000 0.785 323 K CB -2.292 30.133 32.500 -0.125 0.000 1.242 323 K HN -0.432 7.605 8.250 -0.074 0.168 0.491 324 L N -2.816 118.310 121.223 -0.161 0.000 2.466 324 L HA -0.137 4.255 4.340 -0.259 -0.207 0.257 324 L C -0.183 176.643 176.870 -0.073 0.000 1.189 324 L CA 0.083 54.845 54.840 -0.131 0.000 0.813 324 L CB 0.885 42.933 42.059 -0.018 0.000 1.118 324 L HN -0.382 7.786 8.230 -0.104 0.000 0.471 325 G N -3.003 105.811 108.800 0.024 0.000 2.570 325 G HA2 0.269 4.105 3.960 -0.207 0.000 0.310 325 G HA3 0.269 4.146 3.960 -0.137 0.000 0.310 325 G C -1.158 173.862 174.900 0.200 0.000 1.266 325 G CA -0.107 44.995 45.100 0.002 0.000 0.825 325 G HN -0.778 7.536 8.290 0.039 0.000 0.483 326 V N -2.873 117.120 119.914 0.132 0.000 2.591 326 V HA 0.196 4.617 4.120 0.185 -0.190 0.249 326 V C 0.828 176.967 176.094 0.075 0.000 1.053 326 V CA 2.061 64.443 62.300 0.137 0.000 1.068 326 V CB 0.752 32.639 31.823 0.107 0.000 0.689 326 V HN 0.230 8.430 8.190 0.018 0.000 0.462 327 A N -3.066 119.782 122.820 0.046 0.000 2.169 327 A HA 0.094 4.445 4.320 0.052 0.000 0.210 327 A C -0.363 177.263 177.584 0.069 0.000 1.168 327 A CA 0.850 52.915 52.037 0.048 0.000 0.813 327 A CB -0.399 18.620 19.000 0.031 0.000 0.861 327 A HN -0.090 8.075 8.150 0.024 0.000 0.481 328 D N -0.672 119.754 120.400 0.042 0.000 2.365 328 D HA 0.047 4.762 4.640 0.124 0.000 0.237 328 D C -1.463 174.881 176.300 0.075 0.000 1.190 328 D CA 0.183 54.195 54.000 0.019 0.000 0.867 328 D CB 0.091 40.787 40.800 -0.174 0.000 1.050 328 D HN -0.278 8.007 8.370 0.024 0.100 0.491 329 I N 3.931 124.637 120.570 0.226 0.000 2.359 329 I HA 0.555 5.041 4.170 0.127 -0.240 0.294 329 I C -0.663 175.626 176.117 0.286 0.000 0.987 329 I CA -1.503 59.916 61.300 0.197 0.000 1.225 329 I CB 1.328 39.419 38.000 0.152 0.000 1.366 329 I HN 0.124 8.559 8.210 0.375 0.000 0.466 330 I N 0.803 121.480 120.570 0.178 0.000 2.436 330 I HA 0.515 4.840 4.170 0.258 0.000 0.289 330 I C -1.542 174.640 176.117 0.109 0.000 1.010 330 I CA -2.441 58.964 61.300 0.175 0.000 1.098 330 I CB 2.347 40.423 38.000 0.127 0.000 1.266 330 I HN 0.056 8.338 8.210 0.120 0.000 0.434 331 D N 7.785 128.242 120.400 0.096 0.000 2.339 331 D HA 0.155 4.977 4.640 0.060 -0.146 0.256 331 D C -0.167 176.168 176.300 0.058 0.000 1.214 331 D CA 1.653 55.691 54.000 0.063 0.000 0.877 331 D CB 0.316 41.142 40.800 0.044 0.000 1.111 331 D HN 0.316 8.651 8.370 0.111 0.102 0.478 332 C N 6.832 126.166 119.300 0.056 0.000 2.345 332 C HA -0.055 4.544 4.460 0.051 -0.108 0.349 332 C C -1.357 173.662 174.990 0.048 0.000 1.130 332 C CA -0.461 58.589 59.018 0.054 0.000 1.574 332 C CB -1.712 26.067 27.740 0.064 0.000 2.108 332 C HN 0.221 8.486 8.230 0.058 0.000 0.516 333 V N 9.941 129.879 119.914 0.039 0.000 2.398 333 V HA 0.134 4.272 4.120 0.030 0.000 0.286 333 V C -1.364 174.746 176.094 0.026 0.000 1.026 333 V CA -0.773 61.545 62.300 0.030 0.000 0.868 333 V CB 2.435 34.273 31.823 0.025 0.000 0.982 333 V HN 0.656 8.870 8.190 0.040 0.000 0.443 334 V N 8.050 127.978 119.914 0.022 0.000 2.389 334 V HA 0.057 4.387 4.120 0.019 -0.198 0.264 334 V C -0.062 176.040 176.094 0.013 0.000 1.049 334 V CA 0.055 62.365 62.300 0.017 0.000 0.932 334 V CB -0.297 31.534 31.823 0.013 0.000 1.011 334 V HN 0.232 8.435 8.190 0.022 0.000 0.475 335 L N 8.166 129.397 121.223 0.013 0.000 2.365 335 L HA 0.478 4.824 4.340 0.009 0.000 0.267 335 L C 0.831 177.706 176.870 0.008 0.000 1.033 335 L CA -1.748 53.098 54.840 0.010 0.000 0.802 335 L CB 1.917 43.982 42.059 0.011 0.000 1.267 335 L HN 0.374 8.612 8.230 0.014 0.000 0.457 336 T N -1.096 113.462 114.554 0.006 0.000 4.104 336 T HA 0.053 4.405 4.350 0.004 0.000 0.285 336 T C -0.420 174.283 174.700 0.005 0.000 1.346 336 T CA -0.584 61.519 62.100 0.005 0.000 1.158 336 T CB -1.482 67.388 68.868 0.004 0.000 1.290 336 T HN 0.167 8.410 8.240 0.006 0.000 0.975 337 S N 5.557 121.261 115.700 0.006 0.000 2.686 337 S HA -0.021 4.454 4.470 0.007 0.000 0.324 337 S C -0.731 173.873 174.600 0.005 0.000 1.172 337 S CA 0.588 58.792 58.200 0.007 0.000 1.127 337 S CB -0.130 63.075 63.200 0.008 0.000 1.338 337 S HN -0.307 7.966 8.310 0.007 0.040 0.547 338 S N 0.000 115.703 115.700 0.005 0.000 2.498 338 S HA 0.000 4.472 4.470 0.004 0.000 0.327 338 S CA 0.000 58.202 58.200 0.004 0.000 1.107 338 S CB 0.000 63.202 63.200 0.003 0.000 0.593 338 S HN 0.000 8.313 8.310 0.005 0.000 0.517