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 3hph_1_F DATA FIRST_RESID 352 DATA SEQUENCE LQRIHAEIKN SLKIDNLDVN RCIEALDELX XXXXXXXXXX XXXXMITTLK DATA SEQUENCE KIRRFKVSQV IMEKSTMLYN KFKNM 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 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 352 L C 0.000 176.897 176.870 0.045 0.000 0.000 352 L CA 0.000 54.864 54.840 0.040 0.000 0.000 352 L CB 0.000 42.069 42.059 0.016 0.000 0.000 353 Q N -0.011 119.810 119.800 0.035 0.000 2.172 353 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 353 Q C 2.222 178.273 176.000 0.085 0.000 0.964 353 Q CA 1.988 57.825 55.803 0.056 0.000 0.855 353 Q CB -0.538 28.218 28.738 0.031 0.000 0.918 353 Q HN 0.788 9.058 8.270 -0.000 0.000 0.444 354 R N -0.759 119.776 120.500 0.059 0.000 2.127 354 R HA 0.154 4.494 4.340 0.000 0.000 0.217 354 R C 2.123 178.455 176.300 0.052 0.000 1.074 354 R CA 0.864 56.992 56.100 0.046 0.000 0.991 354 R CB -0.109 30.209 30.300 0.030 0.000 0.895 354 R HN 0.548 8.818 8.270 -0.000 0.000 0.450 355 I N -0.196 120.414 120.570 0.068 0.000 2.546 355 I HA -0.237 3.934 4.170 0.000 0.000 0.255 355 I C 2.415 178.592 176.117 0.101 0.000 1.163 355 I CA 0.905 62.247 61.300 0.070 0.000 1.457 355 I CB -0.317 37.726 38.000 0.071 0.000 1.092 355 I HN 0.310 8.520 8.210 -0.000 0.000 0.434 356 H N 0.941 120.015 119.070 0.006 0.000 2.299 356 H HA -0.142 4.414 4.556 0.000 0.000 0.302 356 H C 2.267 177.588 175.328 -0.011 0.000 1.078 356 H CA 1.419 57.465 56.048 -0.002 0.000 1.323 356 H CB 0.280 30.037 29.762 -0.007 0.000 1.381 356 H HN 0.336 8.616 8.280 -0.000 0.000 0.498 357 A N 0.971 123.752 122.820 -0.066 0.000 2.125 357 A HA -0.132 4.188 4.320 0.000 0.000 0.219 357 A C 2.204 179.732 177.584 -0.094 0.000 1.156 357 A CA 1.233 53.194 52.037 -0.127 0.000 0.671 357 A CB -0.203 18.769 19.000 -0.047 0.000 0.794 357 A HN 0.475 8.625 8.150 -0.000 0.000 0.459 358 E N 0.040 120.211 120.200 -0.048 0.000 2.046 358 E HA -0.098 4.253 4.350 0.000 0.000 0.190 358 E C 1.992 178.561 176.600 -0.051 0.000 0.982 358 E CA 0.974 57.354 56.400 -0.033 0.000 0.800 358 E CB -0.334 29.364 29.700 -0.003 0.000 0.756 358 E HN 0.731 9.091 8.360 -0.000 0.000 0.449 359 I N 1.157 121.693 120.570 -0.057 0.000 2.127 359 I HA -0.309 3.862 4.170 0.000 0.000 0.241 359 I C 2.484 178.519 176.117 -0.137 0.000 1.075 359 I CA 1.295 62.550 61.300 -0.076 0.000 1.334 359 I CB -0.261 37.715 38.000 -0.039 0.000 1.040 359 I HN 0.023 8.233 8.210 -0.000 0.000 0.405 360 K N 0.606 120.884 120.400 -0.202 0.000 2.020 360 K HA -0.193 4.128 4.320 0.000 0.000 0.212 360 K C 1.967 178.484 176.600 -0.139 0.000 1.050 360 K CA 1.696 57.853 56.287 -0.215 0.000 0.929 360 K CB -0.248 32.071 32.500 -0.302 0.000 0.714 360 K HN 0.340 8.589 8.250 -0.000 0.000 0.443 361 N N 0.323 118.958 118.700 -0.108 0.000 2.270 361 N HA -0.096 4.644 4.740 0.000 0.000 0.181 361 N C 1.714 177.196 175.510 -0.047 0.000 1.016 361 N CA 1.409 54.419 53.050 -0.067 0.000 0.870 361 N CB 0.049 38.505 38.487 -0.051 0.000 0.979 361 N HN 0.210 8.590 8.380 -0.000 0.000 0.431 362 S N 0.118 115.789 115.700 -0.049 0.000 2.561 362 S HA 0.093 4.563 4.470 0.000 0.000 0.225 362 S C 1.474 176.060 174.600 -0.024 0.000 0.977 362 S CA 0.214 58.399 58.200 -0.025 0.000 0.926 362 S CB -0.142 63.048 63.200 -0.017 0.000 0.769 362 S HN 0.210 8.520 8.310 -0.000 0.000 0.533 363 L N 0.370 121.549 121.223 -0.074 0.000 2.818 363 L HA 0.354 4.694 4.340 0.000 0.000 0.243 363 L C 0.051 176.896 176.870 -0.042 0.000 1.185 363 L CA -0.232 54.542 54.840 -0.110 0.000 0.988 363 L CB -0.014 41.844 42.059 -0.335 0.000 1.292 363 L HN 0.094 8.324 8.230 -0.000 0.000 0.519 364 K N 0.386 120.778 120.400 -0.013 0.000 2.339 364 K HA 0.115 4.436 4.320 0.000 0.000 0.286 364 K C 0.884 177.511 176.600 0.046 0.000 1.050 364 K CA -0.277 56.014 56.287 0.007 0.000 0.956 364 K CB 1.672 34.169 32.500 -0.005 0.000 0.990 364 K HN -0.028 8.222 8.250 -0.000 0.000 0.475 365 I N 2.470 123.076 120.570 0.060 0.000 2.394 365 I HA -0.236 3.935 4.170 0.000 0.000 0.251 365 I C 1.548 177.696 176.117 0.052 0.000 1.136 365 I CA 1.367 62.717 61.300 0.083 0.000 1.425 365 I CB -0.171 37.880 38.000 0.084 0.000 1.079 365 I HN 0.660 8.870 8.210 -0.000 0.000 0.425 366 D N -1.176 119.244 120.400 0.034 0.000 2.340 366 D HA -0.053 4.588 4.640 0.000 0.000 0.220 366 D C 0.720 177.033 176.300 0.021 0.000 1.039 366 D CA 0.333 54.346 54.000 0.023 0.000 0.866 366 D CB -0.395 40.415 40.800 0.016 0.000 0.913 366 D HN 0.248 8.617 8.370 -0.000 0.000 0.523 367 N N 0.529 119.246 118.700 0.027 0.000 2.636 367 N HA 0.129 4.869 4.740 0.000 0.000 0.287 367 N C -0.833 174.696 175.510 0.032 0.000 1.817 367 N CA -0.232 52.831 53.050 0.023 0.000 0.842 367 N CB 0.660 39.156 38.487 0.013 0.000 1.353 367 N HN 0.059 8.439 8.380 -0.000 0.000 0.500 368 L N 0.692 121.944 121.223 0.048 0.000 2.453 368 L HA 0.154 4.494 4.340 0.000 0.000 0.272 368 L C 0.290 177.193 176.870 0.055 0.000 1.182 368 L CA 0.556 55.439 54.840 0.072 0.000 0.858 368 L CB 0.415 42.534 42.059 0.100 0.000 1.120 368 L HN 0.099 8.329 8.230 -0.000 0.000 0.474 369 D N 1.733 122.167 120.400 0.057 0.000 2.358 369 D HA 0.201 4.842 4.640 0.000 0.000 0.253 369 D C 0.524 176.856 176.300 0.054 0.000 1.288 369 D CA -0.423 53.603 54.000 0.043 0.000 0.950 369 D CB 1.643 42.458 40.800 0.025 0.000 1.197 369 D HN 0.216 8.586 8.370 -0.000 0.000 0.550 370 V N 2.385 122.338 119.914 0.065 0.000 2.270 370 V HA -0.136 3.984 4.120 0.000 0.000 0.245 370 V C 1.967 178.091 176.094 0.051 0.000 1.043 370 V CA 0.979 63.324 62.300 0.076 0.000 1.014 370 V CB -0.671 31.196 31.823 0.073 0.000 0.645 370 V HN 0.426 8.616 8.190 -0.000 0.000 0.447 371 N N 1.148 119.870 118.700 0.037 0.000 2.021 371 N HA -0.283 4.457 4.740 0.000 0.000 0.198 371 N C 2.109 177.634 175.510 0.024 0.000 1.041 371 N CA 2.462 55.529 53.050 0.027 0.000 0.862 371 N CB -0.507 37.993 38.487 0.021 0.000 1.048 371 N HN 0.529 8.909 8.380 -0.000 0.000 0.427 372 R N 0.909 121.421 120.500 0.021 0.000 2.159 372 R HA -0.107 4.233 4.340 0.000 0.000 0.237 372 R C 2.433 178.742 176.300 0.014 0.000 1.131 372 R CA 1.087 57.196 56.100 0.015 0.000 0.982 372 R CB -0.412 29.895 30.300 0.011 0.000 0.868 372 R HN 0.316 8.586 8.270 -0.000 0.000 0.453 373 C N -0.001 119.310 119.300 0.019 0.000 2.486 373 C HA 0.054 4.514 4.460 0.000 0.000 0.279 373 C C 2.454 177.458 174.990 0.024 0.000 1.302 373 C CA 0.135 59.162 59.018 0.015 0.000 1.720 373 C CB -0.794 26.956 27.740 0.017 0.000 2.030 373 C HN 0.537 8.767 8.230 -0.000 0.000 0.490 374 I N 1.557 122.145 120.570 0.030 0.000 2.163 374 I HA -0.164 4.006 4.170 0.000 0.000 0.243 374 I C 2.098 178.230 176.117 0.024 0.000 1.085 374 I CA 1.578 62.896 61.300 0.029 0.000 1.347 374 I CB -0.467 37.550 38.000 0.029 0.000 1.044 374 I HN 0.309 8.519 8.210 -0.000 0.000 0.408 375 E N 0.580 120.792 120.200 0.020 0.000 2.527 375 E HA -0.057 4.294 4.350 0.000 0.000 0.204 375 E C 1.553 178.165 176.600 0.019 0.000 1.132 375 E CA 0.837 57.247 56.400 0.018 0.000 0.905 375 E CB -0.308 29.401 29.700 0.015 0.000 0.875 375 E HN 0.591 8.951 8.360 -0.000 0.000 0.548 376 A N -0.303 122.531 122.820 0.023 0.000 2.009 376 A HA 0.198 4.519 4.320 0.000 0.000 0.197 376 A C 2.005 179.611 177.584 0.037 0.000 1.471 376 A CA -0.224 51.830 52.037 0.029 0.000 0.973 376 A CB -0.068 18.947 19.000 0.026 0.000 1.020 376 A HN 0.160 8.310 8.150 -0.000 0.000 0.476 377 L N 0.069 121.313 121.223 0.036 0.000 2.109 377 L HA -0.117 4.223 4.340 0.000 0.000 0.207 377 L C 1.768 178.655 176.870 0.028 0.000 1.086 377 L CA 1.277 56.141 54.840 0.040 0.000 0.760 377 L CB -0.570 41.513 42.059 0.041 0.000 0.910 377 L HN 0.246 8.476 8.230 -0.000 0.000 0.437 378 D N 0.256 120.669 120.400 0.022 0.000 2.097 378 D HA -0.199 4.441 4.640 0.000 0.000 0.195 378 D C 1.730 178.038 176.300 0.013 0.000 0.989 378 D CA 1.089 55.098 54.000 0.014 0.000 0.827 378 D CB -0.068 40.740 40.800 0.013 0.000 0.966 378 D HN 0.275 8.645 8.370 -0.000 0.000 0.456 379 E N -0.152 120.059 120.200 0.019 0.000 2.335 379 E HA 0.044 4.394 4.350 0.000 0.000 0.191 379 E C -0.252 176.364 176.600 0.027 0.000 1.150 379 E CA -0.164 56.248 56.400 0.020 0.000 1.001 379 E CB -0.094 29.619 29.700 0.021 0.000 1.127 379 E HN 0.029 8.389 8.360 -0.000 0.000 0.462 397 I N 2.518 122.979 120.570 -0.182 0.000 2.381 397 I HA -0.283 3.887 4.170 0.000 0.000 0.255 397 I C 2.083 178.242 176.117 0.070 0.000 1.140 397 I CA 2.215 63.489 61.300 -0.044 0.000 1.404 397 I CB -0.786 37.129 38.000 -0.141 0.000 1.075 397 I HN 0.672 8.882 8.210 -0.000 0.000 0.433 398 T N -1.762 112.802 114.554 0.018 0.000 2.649 398 T HA -0.287 4.063 4.350 0.000 0.000 0.268 398 T C 1.763 176.498 174.700 0.059 0.000 1.036 398 T CA 2.316 64.441 62.100 0.042 0.000 1.157 398 T CB -1.222 67.657 68.868 0.017 0.000 0.861 398 T HN 0.335 8.575 8.240 -0.000 0.000 0.445 399 T N 2.494 117.098 114.554 0.084 0.000 2.708 399 T HA 0.119 4.469 4.350 0.000 0.000 0.266 399 T C 1.984 176.722 174.700 0.064 0.000 1.037 399 T CA 1.285 63.439 62.100 0.090 0.000 1.146 399 T CB -0.550 68.431 68.868 0.189 0.000 0.865 399 T HN 0.307 8.547 8.240 -0.000 0.000 0.435 400 L N 0.482 121.771 121.223 0.109 0.000 2.191 400 L HA -0.044 4.296 4.340 0.000 0.000 0.212 400 L C 2.685 179.598 176.870 0.072 0.000 1.103 400 L CA 1.160 56.081 54.840 0.136 0.000 0.769 400 L CB -0.384 41.826 42.059 0.251 0.000 0.908 400 L HN 0.204 8.434 8.230 -0.000 0.000 0.438 401 K N 0.139 120.553 120.400 0.023 0.000 2.186 401 K HA -0.143 4.178 4.320 0.000 0.000 0.202 401 K C 2.234 178.761 176.600 -0.122 0.000 1.052 401 K CA 0.615 56.777 56.287 -0.208 0.000 0.965 401 K CB 0.187 32.541 32.500 -0.243 0.000 0.746 401 K HN 0.079 8.329 8.250 -0.000 0.000 0.457 402 K N 1.463 121.838 120.400 -0.043 0.000 2.001 402 K HA -0.135 4.185 4.320 0.000 0.000 0.208 402 K C 2.023 178.618 176.600 -0.009 0.000 1.048 402 K CA 1.662 57.934 56.287 -0.024 0.000 0.932 402 K CB -0.180 32.311 32.500 -0.014 0.000 0.715 402 K HN 0.315 8.565 8.250 -0.000 0.000 0.437 403 I N -2.042 118.514 120.570 -0.023 0.000 3.291 403 I HA -0.043 4.128 4.170 0.000 0.000 0.279 403 I C 1.825 177.978 176.117 0.059 0.000 1.294 403 I CA 0.395 61.690 61.300 -0.009 0.000 1.428 403 I CB -0.128 37.800 38.000 -0.119 0.000 1.070 403 I HN -0.024 8.186 8.210 -0.000 0.000 0.478 404 R N 1.438 121.944 120.500 0.009 0.000 2.133 404 R HA -0.057 4.284 4.340 0.000 0.000 0.247 404 R C 1.132 177.455 176.300 0.038 0.000 1.151 404 R CA 1.417 57.517 56.100 -0.000 0.000 0.971 404 R CB -0.184 30.061 30.300 -0.092 0.000 0.866 404 R HN 0.381 8.651 8.270 -0.000 0.000 0.447 405 R N -0.162 120.371 120.500 0.054 0.000 2.694 405 R HA 0.074 4.415 4.340 0.000 0.000 0.334 405 R C -0.596 175.786 176.300 0.137 0.000 1.143 405 R CA -0.202 55.937 56.100 0.065 0.000 1.073 405 R CB 0.068 30.385 30.300 0.029 0.000 1.366 405 R HN 0.049 8.319 8.270 -0.000 0.000 0.577 406 F N 2.890 122.832 119.950 -0.013 0.000 2.652 406 F HA 0.136 4.663 4.527 0.000 0.000 0.352 406 F C 1.149 176.946 175.800 -0.006 0.000 1.259 406 F CA -0.767 57.229 58.000 -0.007 0.000 1.249 406 F CB 0.341 39.339 39.000 -0.003 0.000 1.628 406 F HN -0.215 8.085 8.300 -0.000 0.000 0.654 407 K N 2.003 122.308 120.400 -0.157 0.000 2.589 407 K HA -0.085 4.235 4.320 0.000 0.000 0.195 407 K C 2.009 178.463 176.600 -0.244 0.000 1.040 407 K CA 0.444 56.639 56.287 -0.154 0.000 0.950 407 K CB -0.230 32.206 32.500 -0.107 0.000 0.781 407 K HN 0.465 8.715 8.250 -0.000 0.000 0.486 408 V N 0.367 119.986 119.914 -0.493 0.000 2.719 408 V HA -0.066 4.055 4.120 0.000 0.000 0.252 408 V C 0.800 176.760 176.094 -0.223 0.000 1.065 408 V CA 0.907 62.949 62.300 -0.430 0.000 1.086 408 V CB 0.217 31.631 31.823 -0.681 0.000 0.700 408 V HN 0.201 8.391 8.190 -0.000 0.000 0.467 409 S N -1.239 114.373 115.700 -0.147 0.000 2.659 409 S HA 0.312 4.783 4.470 0.000 0.000 0.312 409 S C 0.623 175.235 174.600 0.021 0.000 1.114 409 S CA -0.637 57.560 58.200 -0.005 0.000 1.063 409 S CB 1.720 64.979 63.200 0.099 0.000 0.996 409 S HN 0.426 8.736 8.310 -0.000 0.000 0.478 410 Q N 2.764 122.567 119.800 0.006 0.000 2.077 410 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 410 Q C 1.897 177.916 176.000 0.031 0.000 0.989 410 Q CA 2.048 57.858 55.803 0.012 0.000 0.853 410 Q CB -0.348 28.392 28.738 0.004 0.000 0.907 410 Q HN 0.760 9.030 8.270 -0.000 0.000 0.418 411 V N 1.010 120.946 119.914 0.036 0.000 2.307 411 V HA -0.238 3.882 4.120 0.000 0.000 0.245 411 V C 2.213 178.340 176.094 0.055 0.000 1.045 411 V CA 1.501 63.825 62.300 0.040 0.000 1.024 411 V CB -0.582 31.261 31.823 0.034 0.000 0.651 411 V HN 0.320 8.510 8.190 -0.000 0.000 0.449 412 I N -0.472 120.146 120.570 0.081 0.000 2.248 412 I HA -0.345 3.825 4.170 0.000 0.000 0.248 412 I C 2.535 178.710 176.117 0.096 0.000 1.107 412 I CA 1.903 63.264 61.300 0.102 0.000 1.373 412 I CB -0.278 37.823 38.000 0.169 0.000 1.055 412 I HN 0.306 8.516 8.210 -0.000 0.000 0.418 413 M N -0.243 119.414 119.600 0.096 0.000 2.077 413 M HA -0.223 4.257 4.480 0.000 0.000 0.261 413 M C 2.192 178.524 176.300 0.053 0.000 1.070 413 M CA 1.901 57.247 55.300 0.076 0.000 1.125 413 M CB -0.442 32.195 32.600 0.061 0.000 1.339 413 M HN 0.125 8.415 8.290 -0.000 0.000 0.409 414 E N 0.207 120.434 120.200 0.044 0.000 2.072 414 E HA -0.164 4.186 4.350 0.000 0.000 0.191 414 E C 2.008 178.631 176.600 0.039 0.000 0.985 414 E CA 1.117 57.538 56.400 0.036 0.000 0.801 414 E CB 0.038 29.755 29.700 0.028 0.000 0.750 414 E HN 0.391 8.751 8.360 -0.000 0.000 0.452 415 K N 0.316 120.741 120.400 0.042 0.000 2.057 415 K HA -0.096 4.224 4.320 0.000 0.000 0.206 415 K C 2.406 179.038 176.600 0.053 0.000 1.050 415 K CA 1.467 57.778 56.287 0.039 0.000 0.935 415 K CB -0.027 32.495 32.500 0.037 0.000 0.715 415 K HN 0.092 8.342 8.250 -0.000 0.000 0.439 416 S N 0.310 116.049 115.700 0.066 0.000 2.383 416 S HA -0.110 4.360 4.470 0.000 0.000 0.227 416 S C 2.045 176.716 174.600 0.119 0.000 1.026 416 S CA 1.517 59.772 58.200 0.091 0.000 0.981 416 S CB -0.551 62.695 63.200 0.076 0.000 0.818 416 S HN 0.144 8.454 8.310 -0.000 0.000 0.472 417 T N 2.460 117.066 114.554 0.088 0.000 2.737 417 T HA -0.010 4.340 4.350 0.000 0.000 0.265 417 T C 2.485 177.260 174.700 0.124 0.000 1.038 417 T CA 2.091 64.254 62.100 0.105 0.000 1.144 417 T CB -0.814 68.088 68.868 0.055 0.000 0.866 417 T HN 0.669 8.909 8.240 -0.000 0.000 0.434 418 M N 0.964 120.606 119.600 0.069 0.000 2.460 418 M HA 0.292 4.772 4.480 0.000 0.000 0.263 418 M C 2.290 178.592 176.300 0.003 0.000 1.071 418 M CA 1.405 56.726 55.300 0.034 0.000 1.096 418 M CB -1.623 30.985 32.600 0.013 0.000 1.408 418 M HN 0.307 8.597 8.290 -0.000 0.000 0.463 419 L N -2.261 118.979 121.223 0.028 0.000 2.127 419 L HA -0.048 4.292 4.340 0.000 0.000 0.203 419 L C 2.641 179.530 176.870 0.031 0.000 1.080 419 L CA 1.233 56.052 54.840 -0.035 0.000 0.768 419 L CB -0.775 41.303 42.059 0.032 0.000 0.924 419 L HN 0.611 8.841 8.230 -0.000 0.000 0.444 420 Y N 1.812 122.149 120.300 0.062 0.000 2.224 420 Y HA -0.300 4.250 4.550 0.000 0.000 0.289 420 Y C 2.624 178.566 175.900 0.071 0.000 1.146 420 Y CA 1.999 60.171 58.100 0.120 0.000 1.182 420 Y CB -0.524 37.992 38.460 0.093 0.000 0.983 420 Y HN 0.309 8.589 8.280 -0.000 0.000 0.524 421 N N 0.319 119.100 118.700 0.136 0.000 2.550 421 N HA -0.112 4.628 4.740 0.000 0.000 0.186 421 N C 1.748 177.228 175.510 -0.050 0.000 1.110 421 N CA 1.228 54.305 53.050 0.045 0.000 0.912 421 N CB -0.503 38.023 38.487 0.064 0.000 0.968 421 N HN 0.413 8.793 8.380 -0.000 0.000 0.448 422 K N -1.694 118.630 120.400 -0.125 0.000 2.354 422 K HA 0.206 4.527 4.320 0.000 0.000 0.194 422 K C 0.231 176.683 176.600 -0.247 0.000 1.045 422 K CA 0.070 56.226 56.287 -0.218 0.000 1.026 422 K CB 0.060 32.365 32.500 -0.325 0.000 0.866 422 K HN 0.359 8.609 8.250 -0.000 0.000 0.530 423 F N 1.030 120.899 119.950 -0.135 0.000 2.505 423 F HA 0.145 4.672 4.527 0.001 0.000 0.289 423 F C 1.935 177.599 175.800 -0.226 0.000 1.101 423 F CA 0.507 58.405 58.000 -0.170 0.000 1.446 423 F CB 0.027 38.913 39.000 -0.189 0.000 1.123 423 F HN -0.167 8.133 8.300 -0.000 0.000 0.564 424 K N 0.581 120.895 120.400 -0.144 0.000 2.574 424 K HA -0.023 4.297 4.320 0.000 0.000 0.193 424 K C 0.408 176.964 176.600 -0.072 0.000 1.035 424 K CA 0.968 57.141 56.287 -0.191 0.000 0.982 424 K CB -0.333 32.005 32.500 -0.271 0.000 0.795 424 K HN 0.139 8.389 8.250 -0.000 0.000 0.491 425 N N -0.998 117.679 118.700 -0.039 0.000 2.291 425 N HA 0.089 4.829 4.740 0.000 0.000 0.244 425 N C -0.072 175.437 175.510 -0.002 0.000 1.216 425 N CA 0.268 53.306 53.050 -0.020 0.000 0.879 425 N CB 0.900 39.373 38.487 -0.023 0.000 1.167 425 N HN 0.116 8.496 8.380 -0.000 0.000 0.515 426 M N 0.000 119.615 119.600 0.026 0.000 2.572 426 M HA 0.000 4.480 4.480 0.000 0.000 0.227 426 M CA 0.000 55.333 55.300 0.055 0.000 0.988 426 M CB 0.000 32.696 32.600 0.160 0.000 1.302 426 M HN 0.000 8.290 8.290 -0.000 0.000 0.411