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 2epp_1_A DATA FIRST_RESID 279 DATA SEQUENCE GSSGSSGLRE AGILPCGLCG KVFTDANRLR QHEAQHGVTS LQLGYIDLPP DATA SEQUENCE PRLGENGLPI SGPSSG 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 279 G HA2 0.000 nan 3.960 nan 0.000 0.244 279 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 279 G C 0.000 174.900 174.900 0.000 0.000 0.946 279 G CA 0.000 45.100 45.100 0.000 0.000 0.502 280 S N 2.302 118.002 115.700 0.000 0.000 2.565 280 S HA 0.156 4.626 4.470 0.000 0.000 0.274 280 S C -0.516 174.084 174.600 0.000 0.000 1.144 280 S CA -0.461 57.739 58.200 0.000 0.000 0.849 280 S CB 1.719 64.919 63.200 0.000 0.000 1.103 280 S HN -0.025 8.285 8.310 0.000 0.000 0.455 281 S N 1.411 117.111 115.700 0.000 0.000 2.634 281 S HA 0.167 4.637 4.470 0.000 0.000 0.261 281 S C -0.399 174.201 174.600 0.000 0.000 1.271 281 S CA 0.279 58.479 58.200 0.000 0.000 0.985 281 S CB 0.722 63.922 63.200 0.000 0.000 0.968 281 S HN 0.223 8.533 8.310 0.000 0.000 0.568 282 G N 1.490 110.290 108.800 0.000 0.000 3.507 282 G HA2 0.031 3.991 3.960 0.000 0.000 0.162 282 G HA3 0.031 3.992 3.960 0.000 0.000 0.162 282 G C -1.407 173.493 174.900 0.000 0.000 1.230 282 G CA 0.791 45.891 45.100 0.000 0.000 1.412 282 G HN 0.440 8.730 8.290 0.000 0.000 0.723 283 S N 0.691 116.392 115.700 0.000 0.000 2.327 283 S HA 0.109 4.580 4.470 0.000 0.000 0.203 283 S C -0.960 173.640 174.600 0.001 0.000 1.326 283 S CA -0.030 58.170 58.200 0.000 0.000 1.248 283 S CB 0.170 63.371 63.200 0.000 0.000 1.199 283 S HN -0.093 8.217 8.310 0.000 0.000 0.422 284 S N 2.727 118.428 115.700 0.001 0.000 2.520 284 S HA 0.323 4.794 4.470 0.001 0.000 0.324 284 S C -0.214 174.386 174.600 0.001 0.000 1.069 284 S CA -0.355 57.846 58.200 0.001 0.000 1.121 284 S CB 0.312 63.513 63.200 0.001 0.000 0.971 284 S HN -0.131 8.179 8.310 0.001 0.000 0.463 285 G N 4.764 113.564 108.800 0.001 0.000 2.491 285 G HA2 0.011 3.972 3.960 0.001 0.000 0.183 285 G HA3 0.011 3.972 3.960 0.001 0.000 0.183 285 G C -2.560 172.341 174.900 0.002 0.000 1.221 285 G CA -0.087 45.014 45.100 0.001 0.000 0.996 285 G HN -0.068 8.223 8.290 0.001 0.000 0.474 286 L N -2.859 118.365 121.223 0.002 0.000 2.277 286 L HA 0.489 4.830 4.340 0.002 0.000 0.254 286 L C -1.108 175.763 176.870 0.002 0.000 1.044 286 L CA -1.222 53.619 54.840 0.002 0.000 0.842 286 L CB 1.970 44.030 42.059 0.002 0.000 1.422 286 L HN -0.500 7.731 8.230 0.002 0.000 0.422 287 R N 0.556 121.057 120.500 0.002 0.000 2.878 287 R HA -0.006 4.335 4.340 0.002 0.000 0.239 287 R C -0.757 175.545 176.300 0.003 0.000 1.515 287 R CA -0.092 56.009 56.100 0.002 0.000 1.210 287 R CB -1.053 29.248 30.300 0.003 0.000 1.209 287 R HN 0.283 8.554 8.270 0.003 0.000 0.610 288 E N 4.911 125.113 120.200 0.003 0.000 2.103 288 E HA 0.132 4.484 4.350 0.004 0.000 0.254 288 E C -0.627 175.975 176.600 0.003 0.000 0.940 288 E CA -0.575 55.827 56.400 0.003 0.000 0.771 288 E CB -0.004 29.697 29.700 0.003 0.000 1.153 288 E HN -0.055 8.281 8.360 0.002 0.025 0.428 289 A N 5.657 128.479 122.820 0.004 0.000 1.878 289 A HA 0.181 4.502 4.320 0.002 0.000 0.215 289 A C -0.384 177.202 177.584 0.004 0.000 1.310 289 A CA 0.864 52.903 52.037 0.003 0.000 0.612 289 A CB 0.399 19.400 19.000 0.002 0.000 0.989 289 A HN 0.642 8.795 8.150 0.004 0.000 0.472 290 G N -1.644 107.159 108.800 0.006 0.000 3.084 290 G HA2 -0.163 3.802 3.960 0.009 0.000 0.543 290 G HA3 -0.163 3.801 3.960 0.007 0.000 0.543 290 G C -1.359 173.548 174.900 0.012 0.000 1.239 290 G CA -0.707 44.398 45.100 0.008 0.000 1.190 290 G HN -0.171 8.123 8.290 0.007 0.000 0.549 291 I N 1.849 122.429 120.570 0.017 0.000 2.474 291 I HA 0.259 4.444 4.170 0.025 0.000 0.287 291 I C -0.425 175.709 176.117 0.030 0.000 1.048 291 I CA -0.222 61.094 61.300 0.027 0.000 1.383 291 I CB -0.096 37.925 38.000 0.035 0.000 1.412 291 I HN 0.094 8.314 8.210 0.016 0.000 0.531 292 L N 7.269 128.515 121.223 0.038 0.000 2.540 292 L HA 0.389 4.750 4.340 0.036 0.000 0.256 292 L C -2.551 174.358 176.870 0.065 0.000 1.001 292 L CA -3.272 51.592 54.840 0.040 0.000 0.843 292 L CB 2.754 44.828 42.059 0.025 0.000 1.436 292 L HN -0.048 8.206 8.230 0.040 0.000 0.410 293 P HA 0.051 4.558 4.420 0.146 0.000 0.271 293 P C -1.431 175.921 177.300 0.087 0.000 1.216 293 P CA -0.585 62.569 63.100 0.090 0.000 0.776 293 P CB 0.577 32.306 31.700 0.048 0.000 0.881 294 C N 2.378 121.758 119.300 0.133 0.000 2.519 294 C HA -0.158 4.346 4.460 0.073 0.000 0.402 294 C C 1.606 176.633 174.990 0.060 0.000 1.475 294 C CA 0.856 59.936 59.018 0.103 0.000 1.504 294 C CB 0.429 28.265 27.740 0.161 0.000 2.454 294 C HN 0.078 8.442 8.230 0.223 0.000 0.615 295 G N 6.779 115.593 108.800 0.023 0.000 3.562 295 G HA2 0.113 4.075 3.960 0.004 0.000 0.279 295 G HA3 0.113 4.069 3.960 -0.007 0.000 0.279 295 G C -1.184 173.687 174.900 -0.047 0.000 1.314 295 G CA 0.612 45.709 45.100 -0.005 0.000 1.189 295 G HN 0.599 8.902 8.290 0.023 0.000 0.562 296 L N -1.740 119.433 121.223 -0.083 0.000 2.746 296 L HA 0.321 4.561 4.340 -0.166 0.000 0.230 296 L C 0.318 177.085 176.870 -0.172 0.000 1.034 296 L CA 0.850 55.556 54.840 -0.222 0.000 0.922 296 L CB 0.784 42.512 42.059 -0.552 0.000 1.496 296 L HN -0.256 7.858 8.230 -0.027 0.100 0.498 297 C N -4.607 114.669 119.300 -0.041 0.000 2.800 297 C HA 0.464 4.950 4.460 0.043 0.000 0.379 297 C C 1.002 176.039 174.990 0.079 0.000 1.304 297 C CA -0.611 58.458 59.018 0.085 0.000 1.960 297 C CB 3.191 31.110 27.740 0.299 0.000 2.599 297 C HN 0.127 8.370 8.230 0.022 0.000 0.578 298 G N 1.737 110.583 108.800 0.075 0.000 2.148 298 G HA2 -0.316 3.664 3.960 0.034 0.000 0.157 298 G HA3 -0.316 3.666 3.960 0.037 0.000 0.157 298 G C -1.163 173.764 174.900 0.044 0.000 1.012 298 G CA -0.297 44.831 45.100 0.047 0.000 0.677 298 G HN -0.164 8.180 8.290 0.090 0.000 0.506 299 K N 0.009 120.452 120.400 0.072 0.000 2.090 299 K HA 0.247 4.545 4.320 -0.036 0.000 0.250 299 K C -1.466 175.135 176.600 0.003 0.000 1.004 299 K CA -0.796 55.496 56.287 0.008 0.000 0.919 299 K CB 1.587 34.091 32.500 0.006 0.000 1.045 299 K HN -0.534 7.790 8.250 0.123 0.000 0.471 300 V N 1.389 121.213 119.914 -0.151 0.000 2.540 300 V HA 0.195 4.337 4.120 0.037 0.000 0.302 300 V C -1.315 174.589 176.094 -0.317 0.000 1.035 300 V CA -0.277 61.958 62.300 -0.108 0.000 0.873 300 V CB 1.593 33.354 31.823 -0.103 0.000 0.992 300 V HN 0.202 8.223 8.190 -0.282 0.000 0.428 301 F N 5.572 125.480 119.950 -0.070 0.000 2.603 301 F HA 0.397 4.889 4.527 -0.058 0.000 0.317 301 F C -0.922 174.858 175.800 -0.033 0.000 1.066 301 F CA -0.918 57.047 58.000 -0.059 0.000 0.941 301 F CB 4.162 43.121 39.000 -0.070 0.000 1.291 301 F HN -0.135 8.288 8.300 0.204 0.000 0.472 302 T N -4.378 110.271 114.554 0.158 0.000 2.989 302 T HA 0.082 4.476 4.350 0.074 0.000 0.250 302 T C -0.939 173.815 174.700 0.090 0.000 0.981 302 T CA -0.132 62.020 62.100 0.087 0.000 0.980 302 T CB 0.973 69.863 68.868 0.037 0.000 1.133 302 T HN -0.075 8.275 8.240 0.184 0.000 0.489 303 D N 1.504 121.977 120.400 0.121 0.000 2.280 303 D HA 0.107 4.783 4.640 0.059 0.000 0.243 303 D C 0.204 176.547 176.300 0.071 0.000 1.129 303 D CA -1.813 52.239 54.000 0.086 0.000 0.848 303 D CB 1.257 42.108 40.800 0.085 0.000 1.107 303 D HN -0.450 8.022 8.370 0.169 0.000 0.471 304 A N 7.482 130.324 122.820 0.036 0.000 1.917 304 A HA -0.463 3.857 4.320 0.000 0.000 0.219 304 A C 0.962 178.540 177.584 -0.010 0.000 1.182 304 A CA 3.586 55.627 52.037 0.008 0.000 0.633 304 A CB -0.344 18.660 19.000 0.006 0.000 0.819 304 A HN 0.690 8.861 8.150 0.035 0.000 0.448 305 N N -2.120 116.583 118.700 0.006 0.000 2.166 305 N HA -0.272 4.463 4.740 -0.010 0.000 0.186 305 N C 1.644 177.152 175.510 -0.002 0.000 1.019 305 N CA 3.088 56.138 53.050 0.001 0.000 0.856 305 N CB 0.100 38.595 38.487 0.013 0.000 0.993 305 N HN -0.457 8.121 8.380 0.017 -0.187 0.426 306 R N -0.836 119.683 120.500 0.031 0.000 2.075 306 R HA -0.247 4.134 4.340 0.069 0.000 0.232 306 R C 2.160 178.399 176.300 -0.101 0.000 1.126 306 R CA 2.442 58.583 56.100 0.070 0.000 0.963 306 R CB -0.713 29.717 30.300 0.216 0.000 0.858 306 R HN -0.102 8.222 8.270 0.050 -0.025 0.435 307 L N -1.188 119.887 121.223 -0.247 0.000 2.217 307 L HA -0.126 3.351 4.340 -1.438 0.000 0.211 307 L C 1.385 178.065 176.870 -0.317 0.000 1.107 307 L CA 2.107 56.565 54.840 -0.637 0.000 0.783 307 L CB -0.260 41.542 42.059 -0.428 0.000 0.919 307 L HN 0.180 8.358 8.230 -0.087 0.000 0.442 308 R N -1.808 118.599 120.500 -0.155 0.000 2.096 308 R HA -0.361 3.930 4.340 -0.083 0.000 0.235 308 R C 2.489 178.741 176.300 -0.080 0.000 1.127 308 R CA 3.713 59.759 56.100 -0.089 0.000 0.968 308 R CB -0.417 29.853 30.300 -0.050 0.000 0.861 308 R HN -0.265 7.805 8.270 -0.121 0.127 0.440 309 Q N -2.808 116.946 119.800 -0.077 0.000 2.096 309 Q HA -0.204 4.106 4.340 -0.050 0.000 0.197 309 Q C 2.354 178.307 176.000 -0.078 0.000 0.964 309 Q CA 2.383 58.153 55.803 -0.055 0.000 0.838 309 Q CB -0.423 28.305 28.738 -0.016 0.000 0.906 309 Q HN -0.524 7.681 8.270 -0.083 0.016 0.444 310 H N 1.472 120.409 119.070 -0.222 0.000 2.387 310 H HA -0.342 4.120 4.556 -0.156 0.000 0.299 310 H C 2.025 177.231 175.328 -0.203 0.000 1.099 310 H CA 3.312 59.218 56.048 -0.237 0.000 1.315 310 H CB 0.104 29.597 29.762 -0.449 0.000 1.380 310 H HN -0.738 7.474 8.280 -0.113 0.000 0.513 311 E N -1.351 118.809 120.200 -0.066 0.000 2.160 311 E HA -0.440 3.993 4.350 0.139 0.000 0.195 311 E C 1.627 178.181 176.600 -0.078 0.000 0.991 311 E CA 2.731 59.127 56.400 -0.005 0.000 0.810 311 E CB -0.167 29.532 29.700 -0.002 0.000 0.742 311 E HN -0.214 8.092 8.360 -0.073 0.010 0.466 312 A N -1.312 121.436 122.820 -0.121 0.000 1.933 312 A HA -0.330 3.948 4.320 -0.070 0.000 0.218 312 A C 1.663 179.142 177.584 -0.175 0.000 1.175 312 A CA 2.930 54.899 52.037 -0.112 0.000 0.628 312 A CB -0.792 18.153 19.000 -0.092 0.000 0.814 312 A HN -0.415 7.530 8.150 -0.117 0.136 0.444 313 Q N -2.901 116.705 119.800 -0.323 0.000 2.112 313 Q HA -0.333 3.818 4.340 -0.315 0.000 0.206 313 Q C 1.623 177.395 176.000 -0.380 0.000 0.987 313 Q CA 2.749 58.294 55.803 -0.430 0.000 0.858 313 Q CB -0.012 28.317 28.738 -0.681 0.000 0.905 313 Q HN -0.399 7.545 8.270 -0.361 0.109 0.420 314 H N -4.375 114.582 119.070 -0.189 0.000 2.372 314 H HA 0.002 4.492 4.556 -0.110 0.000 0.301 314 H C 0.560 175.841 175.328 -0.080 0.000 1.065 314 H CA 0.781 56.759 56.048 -0.117 0.000 1.364 314 H CB 1.004 30.715 29.762 -0.085 0.000 1.406 314 H HN -0.652 7.273 8.280 -0.429 0.098 0.521 315 G N -1.272 107.552 108.800 0.040 0.000 2.245 315 G HA2 -0.324 3.677 3.960 -0.013 0.000 0.130 315 G HA3 -0.324 3.642 3.960 0.011 0.000 0.130 315 G C -0.584 174.327 174.900 0.018 0.000 1.040 315 G CA -0.414 44.693 45.100 0.011 0.000 0.713 315 G HN -0.102 8.202 8.290 0.022 0.000 0.488 316 V N 2.509 122.438 119.914 0.025 0.000 2.416 316 V HA -0.283 3.845 4.120 0.014 0.000 0.267 316 V C 0.325 176.421 176.094 0.002 0.000 1.007 316 V CA 1.648 63.957 62.300 0.015 0.000 1.102 316 V CB -0.835 30.999 31.823 0.018 0.000 1.035 316 V HN -0.438 7.771 8.190 0.032 0.000 0.473 317 T N 4.613 119.167 114.554 0.001 0.000 4.093 317 T HA -0.270 4.079 4.350 -0.002 0.000 0.334 317 T C -0.911 173.786 174.700 -0.004 0.000 0.773 317 T CA 1.508 63.606 62.100 -0.002 0.000 1.900 317 T CB -1.420 67.445 68.868 -0.004 0.000 1.911 317 T HN 0.179 8.420 8.240 0.002 0.000 0.844 318 S N -0.412 115.286 115.700 -0.004 0.000 2.596 318 S HA 0.157 4.623 4.470 -0.006 0.000 0.270 318 S C -1.716 172.880 174.600 -0.008 0.000 1.155 318 S CA -0.338 57.857 58.200 -0.007 0.000 0.827 318 S CB 1.836 65.029 63.200 -0.012 0.000 1.130 318 S HN -0.652 7.522 8.310 -0.002 0.134 0.467 319 L N 3.331 124.549 121.223 -0.008 0.000 2.356 319 L HA 0.294 4.630 4.340 -0.008 0.000 0.264 319 L C -1.511 175.353 176.870 -0.009 0.000 1.029 319 L CA -0.500 54.335 54.840 -0.007 0.000 0.897 319 L CB 0.936 42.993 42.059 -0.003 0.000 1.256 319 L HN 0.308 8.533 8.230 -0.007 0.000 0.444 320 Q N 5.702 125.491 119.800 -0.019 0.000 2.323 320 Q HA 0.068 4.399 4.340 -0.014 0.000 0.257 320 Q C -0.544 175.452 176.000 -0.007 0.000 1.022 320 Q CA -0.115 55.675 55.803 -0.021 0.000 0.919 320 Q CB -0.318 28.392 28.738 -0.047 0.000 1.220 320 Q HN 0.163 8.418 8.270 -0.024 0.000 0.427 321 L N 2.743 123.973 121.223 0.011 0.000 2.211 321 L HA 0.692 5.056 4.340 0.040 0.000 0.259 321 L C 0.149 177.050 176.870 0.051 0.000 1.031 321 L CA -0.233 54.627 54.840 0.032 0.000 0.877 321 L CB 1.618 43.691 42.059 0.024 0.000 1.457 321 L HN 0.051 8.286 8.230 0.008 0.000 0.466 322 G N -2.576 106.261 108.800 0.062 0.000 2.278 322 G HA2 -0.346 3.633 3.960 0.031 0.000 0.210 322 G HA3 -0.346 3.647 3.960 0.054 0.000 0.210 322 G C -1.234 173.715 174.900 0.081 0.000 1.000 322 G CA -0.287 44.847 45.100 0.057 0.000 0.635 322 G HN 0.323 8.649 8.290 0.059 0.000 0.495 323 Y N 1.494 121.785 120.300 -0.016 0.000 2.296 323 Y HA -0.023 4.518 4.550 -0.014 0.000 0.343 323 Y C -0.191 175.702 175.900 -0.011 0.000 1.292 323 Y CA -0.452 57.639 58.100 -0.015 0.000 1.490 323 Y CB 0.722 39.170 38.460 -0.020 0.000 1.359 323 Y HN -0.641 7.697 8.280 0.217 0.072 0.599 324 I N 2.778 123.099 120.570 -0.414 0.000 2.353 324 I HA 0.013 4.118 4.170 -0.108 0.000 0.293 324 I C -1.142 174.970 176.117 -0.008 0.000 0.992 324 I CA -0.063 61.109 61.300 -0.212 0.000 1.268 324 I CB 0.426 38.242 38.000 -0.307 0.000 1.387 324 I HN 0.101 7.514 8.210 -1.327 0.000 0.478 325 D N 5.843 126.258 120.400 0.026 0.000 2.990 325 D HA 0.156 4.842 4.640 0.076 0.000 0.227 325 D C -1.593 174.723 176.300 0.026 0.000 1.249 325 D CA 0.033 54.069 54.000 0.059 0.000 0.891 325 D CB 2.146 42.996 40.800 0.084 0.000 1.647 325 D HN 0.099 8.469 8.370 -0.000 0.000 0.530 326 L N 4.685 125.923 121.223 0.025 0.000 2.475 326 L HA 0.375 4.722 4.340 0.012 0.000 0.253 326 L C -2.163 174.717 176.870 0.016 0.000 1.483 326 L CA -1.832 53.017 54.840 0.014 0.000 0.869 326 L CB 0.203 42.265 42.059 0.005 0.000 1.086 326 L HN 0.155 8.406 8.230 0.034 0.000 0.514 327 P HA 0.361 4.792 4.420 0.019 0.000 0.273 327 P C -1.944 175.363 177.300 0.012 0.000 1.250 327 P CA -1.338 61.772 63.100 0.017 0.000 0.793 327 P CB -0.701 31.010 31.700 0.018 0.000 1.011 328 P HA 0.169 4.593 4.420 0.007 0.000 0.273 328 P C -1.632 175.672 177.300 0.007 0.000 1.250 328 P CA -1.241 61.864 63.100 0.008 0.000 0.793 328 P CB -0.680 31.025 31.700 0.008 0.000 1.011 329 P HA 0.084 4.507 4.420 0.005 0.000 0.272 329 P C -0.664 176.639 177.300 0.005 0.000 1.223 329 P CA -0.412 62.691 63.100 0.005 0.000 0.784 329 P CB 0.716 32.418 31.700 0.004 0.000 0.923 330 R N 1.115 121.618 120.500 0.005 0.000 2.924 330 R HA -0.154 4.189 4.340 0.005 0.000 0.272 330 R C -0.483 175.819 176.300 0.004 0.000 1.012 330 R CA 0.518 56.620 56.100 0.004 0.000 1.171 330 R CB 0.074 30.376 30.300 0.004 0.000 1.086 330 R HN 0.121 8.394 8.270 0.004 0.000 0.489 331 L N 1.029 122.254 121.223 0.004 0.000 2.297 331 L HA 0.189 4.531 4.340 0.003 0.000 0.277 331 L C -0.237 176.635 176.870 0.003 0.000 1.040 331 L CA -0.159 54.684 54.840 0.003 0.000 0.867 331 L CB -0.782 41.279 42.059 0.004 0.000 1.244 331 L HN 0.338 8.571 8.230 0.004 0.000 0.433 332 G N 3.561 112.363 108.800 0.003 0.000 2.660 332 G HA2 0.209 4.171 3.960 0.002 0.000 0.290 332 G HA3 0.209 4.171 3.960 0.002 0.000 0.290 332 G C -2.368 172.533 174.900 0.002 0.000 1.432 332 G CA 0.096 45.198 45.100 0.002 0.000 0.807 332 G HN 0.215 8.507 8.290 0.003 0.000 0.485 333 E N -1.092 119.109 120.200 0.002 0.000 2.454 333 E HA 0.588 4.939 4.350 0.002 0.000 0.279 333 E C -1.409 175.192 176.600 0.001 0.000 1.029 333 E CA -1.031 55.370 56.400 0.002 0.000 0.831 333 E CB 2.542 32.243 29.700 0.002 0.000 1.405 333 E HN 0.558 8.919 8.360 0.002 0.000 0.463 334 N N -1.327 117.374 118.700 0.001 0.000 2.710 334 N HA 0.467 5.208 4.740 0.001 0.000 0.257 334 N C -1.507 174.004 175.510 0.001 0.000 1.327 334 N CA -0.888 52.163 53.050 0.001 0.000 0.861 334 N CB 2.590 41.077 38.487 0.001 0.000 1.532 334 N HN 0.918 9.299 8.380 0.001 0.000 0.499 335 G N -1.202 107.599 108.800 0.001 0.000 2.798 335 G HA2 -0.022 3.938 3.960 0.001 0.000 0.167 335 G HA3 -0.022 3.938 3.960 0.001 0.000 0.167 335 G C -1.698 173.203 174.900 0.001 0.000 1.082 335 G CA 0.093 45.193 45.100 0.001 0.000 0.905 335 G HN 0.511 8.802 8.290 0.001 0.000 0.514 336 L N -1.973 119.251 121.223 0.001 0.000 2.376 336 L HA 0.930 5.270 4.340 0.001 0.000 0.258 336 L C -1.553 175.318 176.870 0.001 0.000 1.013 336 L CA -2.694 52.147 54.840 0.001 0.000 0.822 336 L CB -0.353 41.707 42.059 0.001 0.000 1.388 336 L HN -0.057 8.173 8.230 0.001 0.000 0.413 337 P HA 0.098 4.519 4.420 0.001 0.000 0.288 337 P C -1.451 175.850 177.300 0.001 0.000 1.291 337 P CA -0.202 62.898 63.100 0.001 0.000 0.766 337 P CB 0.929 32.629 31.700 0.001 0.000 1.242 338 I N -1.638 118.932 120.570 0.001 0.000 4.032 338 I HA 0.112 4.282 4.170 0.001 0.000 0.313 338 I C 0.934 177.052 176.117 0.001 0.000 1.272 338 I CA 0.413 61.713 61.300 0.001 0.000 1.307 338 I CB -0.475 37.525 38.000 0.000 0.000 1.155 338 I HN -0.062 8.149 8.210 0.001 0.000 0.431 339 S N -0.409 115.292 115.700 0.000 0.000 2.483 339 S HA 0.047 4.518 4.470 0.000 0.000 0.221 339 S C 0.418 175.018 174.600 0.001 0.000 1.030 339 S CA 0.123 58.323 58.200 0.000 0.000 0.925 339 S CB 0.869 64.070 63.200 0.000 0.000 0.795 339 S HN -0.194 8.116 8.310 0.000 0.000 0.511 340 G N 1.315 110.116 108.800 0.001 0.000 2.760 340 G HA2 -0.124 3.836 3.960 0.001 0.000 0.246 340 G HA3 -0.124 3.836 3.960 0.001 0.000 0.246 340 G C -2.821 172.079 174.900 0.001 0.000 1.359 340 G CA -0.917 44.183 45.100 0.001 0.000 0.861 340 G HN -0.616 7.674 8.290 0.001 0.000 0.541 341 P HA 0.026 4.446 4.420 0.001 0.000 0.271 341 P C -0.857 176.444 177.300 0.001 0.000 1.216 341 P CA -0.694 62.407 63.100 0.001 0.000 0.776 341 P CB 0.577 32.278 31.700 0.001 0.000 0.881 342 S N 3.102 118.802 115.700 0.000 0.000 2.835 342 S HA 0.224 4.695 4.470 0.000 0.000 0.194 342 S C -0.820 173.780 174.600 0.000 0.000 1.364 342 S CA -0.149 58.051 58.200 0.000 0.000 1.167 342 S CB -0.672 62.529 63.200 0.000 0.000 1.223 342 S HN 0.256 8.566 8.310 0.000 0.000 0.512 343 S N 1.671 117.371 115.700 0.000 0.000 2.536 343 S HA 0.277 4.747 4.470 0.000 0.000 0.298 343 S C -0.814 173.787 174.600 0.000 0.000 1.083 343 S CA -0.147 58.053 58.200 0.000 0.000 0.995 343 S CB 2.099 65.299 63.200 0.000 0.000 1.058 343 S HN -0.273 7.987 8.310 0.000 0.051 0.488 344 G N 0.000 108.800 108.800 0.000 0.000 5.446 344 G HA2 0.000 nan 3.960 nan 0.000 0.244 344 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 344 G CA 0.000 45.100 45.100 0.000 0.000 0.502 344 G HN 0.000 8.290 8.290 0.000 0.000 0.925