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 1tlh_1_B DATA FIRST_RESID 546 DATA SEQUENCE DVLAGLTARE AKVLRMRFGI DMNTDYTLEE VGKQFDVTRE RIRQIEAKAL DATA SEQUENCE RKLRHPSRSE VLRSFLDD 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 546 D HA 0.000 4.628 4.640 -0.020 0.000 0.175 546 D C 0.000 176.294 176.300 -0.010 0.000 2.045 546 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 546 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 547 V N 2.284 122.193 119.914 -0.008 0.000 2.332 547 V HA -0.275 3.841 4.120 -0.007 0.000 0.248 547 V C 2.631 178.719 176.094 -0.010 0.000 1.055 547 V CA 3.144 65.440 62.300 -0.008 0.000 1.038 547 V CB -0.269 31.550 31.823 -0.006 0.000 0.651 547 V HN -0.100 8.086 8.190 -0.007 0.000 0.450 548 L N -0.152 121.063 121.223 -0.013 0.000 1.970 548 L HA -0.242 4.086 4.340 -0.021 0.000 0.212 548 L C 1.735 178.588 176.870 -0.030 0.000 1.071 548 L CA 2.233 57.060 54.840 -0.021 0.000 0.751 548 L CB -0.888 41.158 42.059 -0.022 0.000 0.889 548 L HN -0.215 8.008 8.230 -0.010 0.000 0.432 549 A N -3.492 119.312 122.820 -0.027 0.000 2.016 549 A HA -0.048 4.226 4.320 -0.077 0.000 0.217 549 A C 0.578 178.167 177.584 0.007 0.000 1.162 549 A CA 0.783 52.798 52.037 -0.037 0.000 0.662 549 A CB 0.669 19.651 19.000 -0.030 0.000 0.812 549 A HN 0.077 8.216 8.150 -0.018 0.000 0.450 550 G N -3.332 105.476 108.800 0.014 0.000 2.227 550 G HA2 -0.177 3.896 3.960 0.003 0.000 0.168 550 G HA3 -0.177 3.797 3.960 0.023 0.000 0.168 550 G C -1.089 173.818 174.900 0.013 0.000 1.006 550 G CA -0.356 44.753 45.100 0.015 0.000 0.684 550 G HN 0.134 8.427 8.290 0.005 0.000 0.489 551 L N -1.492 119.737 121.223 0.010 0.000 2.292 551 L HA 0.568 5.077 4.340 -0.016 -0.179 0.284 551 L C -0.060 176.794 176.870 -0.027 0.000 1.065 551 L CA -1.356 53.475 54.840 -0.015 0.000 0.806 551 L CB -0.177 41.861 42.059 -0.034 0.000 1.175 551 L HN -0.687 7.557 8.230 0.024 0.000 0.431 552 T N 3.671 118.208 114.554 -0.029 0.000 2.907 552 T HA 0.075 4.413 4.350 -0.020 0.000 0.298 552 T C 1.174 175.855 174.700 -0.032 0.000 1.017 552 T CA -0.431 61.654 62.100 -0.025 0.000 1.118 552 T CB 1.219 70.075 68.868 -0.019 0.000 0.948 552 T HN 0.409 8.984 8.240 -0.027 -0.352 0.531 553 A N 6.376 129.181 122.820 -0.025 0.000 1.971 553 A HA -0.453 3.850 4.320 -0.028 0.000 0.222 553 A C 2.340 179.911 177.584 -0.021 0.000 1.182 553 A CA 3.390 55.413 52.037 -0.022 0.000 0.649 553 A CB -0.479 18.513 19.000 -0.012 0.000 0.818 553 A HN 0.871 9.009 8.150 -0.020 0.000 0.458 554 R N -2.987 117.502 120.500 -0.018 0.000 2.096 554 R HA -0.296 4.039 4.340 -0.007 0.000 0.235 554 R C 2.470 178.756 176.300 -0.022 0.000 1.127 554 R CA 3.332 59.424 56.100 -0.014 0.000 0.968 554 R CB -0.392 29.903 30.300 -0.009 0.000 0.861 554 R HN 0.390 8.630 8.270 -0.017 0.020 0.440 555 E N -0.255 119.921 120.200 -0.040 0.000 2.072 555 E HA -0.231 4.082 4.350 -0.061 0.000 0.190 555 E C 2.253 178.795 176.600 -0.096 0.000 0.982 555 E CA 2.521 58.880 56.400 -0.069 0.000 0.803 555 E CB -0.263 29.390 29.700 -0.078 0.000 0.755 555 E HN -0.285 7.943 8.360 -0.038 0.109 0.453 556 A N -1.027 121.741 122.820 -0.087 0.000 1.972 556 A HA -0.254 3.988 4.320 -0.130 0.000 0.219 556 A C 1.195 178.745 177.584 -0.055 0.000 1.169 556 A CA 3.044 55.025 52.037 -0.094 0.000 0.635 556 A CB -0.519 18.428 19.000 -0.089 0.000 0.810 556 A HN -0.097 8.011 8.150 -0.070 0.000 0.446 557 K N -1.457 118.925 120.400 -0.030 0.000 2.031 557 K HA -0.282 4.037 4.320 -0.003 0.000 0.205 557 K C 2.181 178.789 176.600 0.014 0.000 1.049 557 K CA 3.145 59.430 56.287 -0.004 0.000 0.939 557 K CB 0.256 32.757 32.500 0.001 0.000 0.717 557 K HN -0.553 7.593 8.250 -0.031 0.086 0.438 558 V N -3.335 116.589 119.914 0.017 0.000 2.594 558 V HA -0.330 3.833 4.120 0.071 0.000 0.253 558 V C 1.572 177.747 176.094 0.134 0.000 1.069 558 V CA 3.138 65.480 62.300 0.070 0.000 1.082 558 V CB -0.671 31.203 31.823 0.085 0.000 0.680 558 V HN -0.217 7.976 8.190 0.005 0.000 0.469 559 L N 0.127 121.357 121.223 0.011 0.000 1.976 559 L HA -0.432 3.896 4.340 -0.020 0.000 0.209 559 L C 1.615 178.541 176.870 0.094 0.000 1.071 559 L CA 3.170 57.990 54.840 -0.033 0.000 0.746 559 L CB -0.458 41.475 42.059 -0.210 0.000 0.890 559 L HN -0.578 7.580 8.230 -0.041 0.047 0.432 560 R N -3.699 116.828 120.500 0.044 0.000 2.328 560 R HA -0.149 4.255 4.340 0.068 -0.023 0.200 560 R C 1.579 177.916 176.300 0.061 0.000 0.983 560 R CA 2.000 58.133 56.100 0.054 0.000 1.062 560 R CB -0.555 29.765 30.300 0.034 0.000 0.956 560 R HN -0.591 7.684 8.270 0.008 0.000 0.479 561 M N -0.811 118.836 119.600 0.078 0.000 2.369 561 M HA -0.031 4.476 4.480 0.045 0.000 0.254 561 M C 1.348 177.690 176.300 0.069 0.000 1.136 561 M CA 2.966 58.304 55.300 0.064 0.000 1.190 561 M CB 0.943 33.578 32.600 0.058 0.000 1.289 561 M HN -0.541 7.607 8.290 0.099 0.202 0.468 562 R N -3.168 117.402 120.500 0.116 0.000 2.146 562 R HA 0.022 4.351 4.340 -0.018 0.000 0.206 562 R C 1.913 178.194 176.300 -0.031 0.000 1.049 562 R CA 1.833 57.950 56.100 0.029 0.000 1.029 562 R CB 0.878 31.179 30.300 0.001 0.000 0.949 562 R HN 0.138 8.413 8.270 0.188 0.107 0.471 563 F N -2.535 117.402 119.950 -0.022 0.000 2.569 563 F HA 0.031 4.544 4.527 -0.024 0.000 0.295 563 F C 0.244 176.032 175.800 -0.020 0.000 1.115 563 F CA 0.746 58.731 58.000 -0.025 0.000 1.450 563 F CB 1.236 40.213 39.000 -0.038 0.000 1.107 563 F HN -0.540 8.038 8.300 0.463 0.000 0.563 564 G N -2.074 106.820 108.800 0.156 0.000 2.175 564 G HA2 -0.457 3.542 3.960 0.066 0.000 0.244 564 G HA3 -0.457 3.541 3.960 0.064 0.000 0.244 564 G C -0.454 174.492 174.900 0.078 0.000 0.982 564 G CA 0.005 45.155 45.100 0.085 0.000 0.641 564 G HN -0.317 8.033 8.290 0.166 0.039 0.527 565 I N 1.277 121.900 120.570 0.089 0.000 2.325 565 I HA -0.059 4.146 4.170 0.058 0.000 0.291 565 I C -1.126 175.021 176.117 0.051 0.000 1.019 565 I CA -0.298 61.036 61.300 0.057 0.000 1.302 565 I CB 0.672 38.689 38.000 0.027 0.000 1.401 565 I HN -0.800 7.441 8.210 0.123 0.043 0.485 566 D N 8.479 128.921 120.400 0.070 0.000 2.393 566 D HA 0.122 4.801 4.640 0.064 0.000 0.232 566 D C -1.023 175.363 176.300 0.143 0.000 1.192 566 D CA -0.011 54.039 54.000 0.082 0.000 0.882 566 D CB 0.462 41.305 40.800 0.071 0.000 1.038 566 D HN 0.355 8.768 8.370 0.072 0.000 0.499 567 M N 5.675 125.336 119.600 0.102 0.000 2.094 567 M HA 0.117 4.817 4.480 0.367 0.000 0.348 567 M C -0.777 175.618 176.300 0.158 0.000 1.267 567 M CA -0.116 55.268 55.300 0.140 0.000 1.125 567 M CB -0.473 32.074 32.600 -0.088 0.000 1.527 567 M HN 0.165 8.483 8.290 0.047 0.000 0.447 568 N N 2.730 121.577 118.700 0.246 0.000 2.259 568 N HA -0.022 4.788 4.740 0.117 0.000 0.321 568 N C -0.159 175.417 175.510 0.110 0.000 0.912 568 N CA 1.010 54.139 53.050 0.132 0.000 0.627 568 N CB 1.903 40.438 38.487 0.081 0.000 2.191 568 N HN 0.642 9.293 8.380 0.452 0.000 0.910 569 T N 1.956 116.561 114.554 0.086 0.000 2.698 569 T HA 0.028 4.359 4.350 -0.031 0.000 0.295 569 T C -0.019 174.633 174.700 -0.080 0.000 1.007 569 T CA -0.232 61.837 62.100 -0.053 0.000 0.980 569 T CB 0.614 69.372 68.868 -0.185 0.000 1.036 569 T HN -0.261 8.054 8.240 0.125 0.000 0.526 570 D N 0.678 120.993 120.400 -0.142 0.000 2.458 570 D HA -0.113 4.520 4.640 -0.011 0.000 0.243 570 D C -0.936 175.169 176.300 -0.324 0.000 1.146 570 D CA 0.960 54.886 54.000 -0.122 0.000 0.877 570 D CB 0.151 40.897 40.800 -0.091 0.000 1.176 570 D HN 0.042 8.329 8.370 -0.139 0.000 0.461 571 Y N 2.538 122.843 120.300 0.009 0.000 2.326 571 Y HA 0.095 4.654 4.550 0.014 0.000 0.331 571 Y C -0.858 175.049 175.900 0.012 0.000 0.962 571 Y CA -0.325 57.783 58.100 0.013 0.000 1.167 571 Y CB 1.978 40.448 38.460 0.017 0.000 1.148 571 Y HN 0.039 8.403 8.280 0.140 0.000 0.463 572 T N 4.888 119.502 114.554 0.100 0.000 2.888 572 T HA 0.333 4.731 4.350 0.079 0.000 0.284 572 T C 0.674 175.433 174.700 0.097 0.000 1.017 572 T CA -1.669 60.478 62.100 0.077 0.000 1.022 572 T CB 2.079 70.964 68.868 0.029 0.000 1.013 572 T HN 0.201 8.464 8.240 0.039 0.000 0.465 573 L N 3.523 124.789 121.223 0.073 0.000 2.411 573 L HA -0.633 3.734 4.340 0.045 0.000 0.234 573 L C 1.663 178.568 176.870 0.058 0.000 1.140 573 L CA 3.621 58.493 54.840 0.053 0.000 0.850 573 L CB -0.753 41.323 42.059 0.028 0.000 0.970 573 L HN 0.687 8.954 8.230 0.061 0.000 0.441 574 E N -2.938 117.291 120.200 0.048 0.000 2.158 574 E HA -0.230 4.143 4.350 0.039 0.000 0.191 574 E C 2.558 179.197 176.600 0.064 0.000 0.982 574 E CA 2.715 59.141 56.400 0.044 0.000 0.823 574 E CB -0.365 29.351 29.700 0.026 0.000 0.766 574 E HN 0.322 8.687 8.360 0.041 0.019 0.468 575 E N -0.184 120.062 120.200 0.076 0.000 2.072 575 E HA -0.198 4.194 4.350 0.069 0.000 0.190 575 E C 2.572 179.305 176.600 0.221 0.000 0.982 575 E CA 2.565 59.023 56.400 0.097 0.000 0.803 575 E CB -0.321 29.385 29.700 0.010 0.000 0.755 575 E HN -0.179 8.222 8.360 0.069 0.000 0.453 576 V N -0.146 119.934 119.914 0.278 0.000 2.282 576 V HA -0.445 3.852 4.120 0.295 0.000 0.249 576 V C 2.233 178.441 176.094 0.191 0.000 1.057 576 V CA 4.152 66.602 62.300 0.250 0.000 1.032 576 V CB -1.049 30.873 31.823 0.165 0.000 0.645 576 V HN 0.199 8.534 8.190 0.241 0.000 0.447 577 G N -1.632 107.245 108.800 0.128 0.000 2.514 577 G HA2 -0.418 3.592 3.960 0.083 0.000 0.217 577 G HA3 -0.418 3.582 3.960 0.066 0.000 0.217 577 G C 0.995 175.973 174.900 0.130 0.000 1.198 577 G CA 2.312 47.472 45.100 0.100 0.000 0.780 577 G HN 0.119 8.304 8.290 0.108 0.169 0.565 578 K N 1.112 121.580 120.400 0.113 0.000 2.155 578 K HA -0.271 4.103 4.320 0.091 0.000 0.203 578 K C 2.375 179.044 176.600 0.116 0.000 1.052 578 K CA 2.838 59.183 56.287 0.097 0.000 0.948 578 K CB -0.054 32.488 32.500 0.071 0.000 0.728 578 K HN -0.277 8.035 8.250 0.103 0.000 0.448 579 Q N -0.241 119.650 119.800 0.153 0.000 2.167 579 Q HA -0.221 4.182 4.340 0.104 0.000 0.202 579 Q C 1.920 177.972 176.000 0.087 0.000 0.970 579 Q CA 2.744 58.630 55.803 0.138 0.000 0.855 579 Q CB -0.465 28.411 28.738 0.229 0.000 0.911 579 Q HN 0.142 8.500 8.270 0.180 0.019 0.438 580 F N 1.156 121.112 119.950 0.011 0.000 2.074 580 F HA -0.348 4.159 4.527 -0.034 0.000 0.293 580 F C 1.351 177.146 175.800 -0.008 0.000 1.116 580 F CA 3.994 61.984 58.000 -0.015 0.000 1.212 580 F CB 0.128 39.115 39.000 -0.021 0.000 0.998 580 F HN 0.087 8.568 8.300 0.303 0.000 0.471 581 D N -0.057 120.505 120.400 0.271 0.000 2.653 581 D HA -0.511 4.207 4.640 0.130 0.000 0.199 581 D C 2.429 178.768 176.300 0.064 0.000 1.042 581 D CA 4.043 58.127 54.000 0.139 0.000 0.876 581 D CB -0.045 40.819 40.800 0.108 0.000 1.010 581 D HN -0.663 7.881 8.370 0.290 0.000 0.473 582 V N -1.523 118.419 119.914 0.046 0.000 2.244 582 V HA -0.473 3.661 4.120 0.025 0.000 0.244 582 V C 2.068 178.154 176.094 -0.013 0.000 1.042 582 V CA 4.146 66.459 62.300 0.022 0.000 1.006 582 V CB 0.047 31.890 31.823 0.033 0.000 0.641 582 V HN -0.321 7.911 8.190 0.071 0.000 0.446 583 T N 1.762 116.278 114.554 -0.064 0.000 2.685 583 T HA -0.535 3.763 4.350 -0.087 0.000 0.268 583 T C 1.956 176.557 174.700 -0.165 0.000 1.034 583 T CA 4.648 66.661 62.100 -0.144 0.000 1.149 583 T CB -0.472 68.228 68.868 -0.280 0.000 0.860 583 T HN -0.301 7.911 8.240 -0.047 0.000 0.449 584 R N 0.620 121.019 120.500 -0.169 0.000 2.062 584 R HA -0.310 3.937 4.340 -0.155 0.000 0.231 584 R C 1.823 178.109 176.300 -0.023 0.000 1.136 584 R CA 3.192 59.230 56.100 -0.104 0.000 0.948 584 R CB -0.074 30.218 30.300 -0.013 0.000 0.845 584 R HN 0.204 8.271 8.270 -0.163 0.106 0.430 585 E N -0.549 119.651 120.200 0.001 0.000 2.130 585 E HA -0.397 3.966 4.350 0.020 0.000 0.196 585 E C 2.351 178.962 176.600 0.019 0.000 0.998 585 E CA 3.037 59.446 56.400 0.016 0.000 0.806 585 E CB -0.131 29.582 29.700 0.021 0.000 0.738 585 E HN -0.227 8.137 8.360 0.007 0.000 0.459 586 R N -1.745 118.766 120.500 0.018 0.000 2.105 586 R HA -0.240 4.121 4.340 0.036 0.000 0.239 586 R C 2.331 178.674 176.300 0.071 0.000 1.135 586 R CA 2.366 58.492 56.100 0.044 0.000 0.967 586 R CB -0.706 29.628 30.300 0.058 0.000 0.861 586 R HN 0.271 8.439 8.270 0.007 0.106 0.442 587 I N -0.770 119.842 120.570 0.071 0.000 2.315 587 I HA -0.427 3.838 4.170 0.158 0.000 0.248 587 I C 1.474 177.626 176.117 0.057 0.000 1.117 587 I CA 3.855 65.214 61.300 0.098 0.000 1.404 587 I CB -0.454 37.589 38.000 0.071 0.000 1.071 587 I HN -0.405 7.722 8.210 0.030 0.101 0.419 588 R N -0.988 119.533 120.500 0.035 0.000 2.236 588 R HA -0.256 4.101 4.340 0.028 0.000 0.208 588 R C 1.929 178.240 176.300 0.019 0.000 1.036 588 R CA 2.669 58.784 56.100 0.025 0.000 1.001 588 R CB -0.994 29.318 30.300 0.021 0.000 0.896 588 R HN -0.603 7.603 8.270 0.030 0.082 0.464 589 Q N 0.466 120.278 119.800 0.021 0.000 2.083 589 Q HA -0.199 4.146 4.340 0.007 0.000 0.198 589 Q C 2.367 178.371 176.000 0.006 0.000 0.969 589 Q CA 3.138 58.949 55.803 0.013 0.000 0.838 589 Q CB -0.067 28.680 28.738 0.015 0.000 0.900 589 Q HN -0.369 7.804 8.270 0.027 0.113 0.436 590 I N 0.491 121.069 120.570 0.013 0.000 2.163 590 I HA -0.640 3.511 4.170 -0.033 0.000 0.243 590 I C 1.472 177.585 176.117 -0.007 0.000 1.085 590 I CA 3.923 65.219 61.300 -0.006 0.000 1.347 590 I CB -0.261 37.741 38.000 0.004 0.000 1.044 590 I HN 0.110 8.273 8.210 0.034 0.067 0.408 591 E N -0.501 119.705 120.200 0.009 0.000 2.035 591 E HA -0.546 3.809 4.350 0.007 0.000 0.204 591 E C 1.916 178.515 176.600 -0.003 0.000 1.025 591 E CA 3.606 60.010 56.400 0.007 0.000 0.835 591 E CB -0.117 29.591 29.700 0.014 0.000 0.764 591 E HN -0.014 8.358 8.360 0.021 0.000 0.457 592 A N -1.246 121.572 122.820 -0.003 0.000 1.896 592 A HA -0.327 3.989 4.320 -0.008 0.000 0.220 592 A C 1.738 179.313 177.584 -0.015 0.000 1.206 592 A CA 3.096 55.128 52.037 -0.008 0.000 0.647 592 A CB -0.613 18.384 19.000 -0.006 0.000 0.828 592 A HN -0.544 7.607 8.150 0.002 0.000 0.455 593 K N -3.724 116.665 120.400 -0.019 0.000 2.217 593 K HA -0.167 4.138 4.320 -0.025 0.000 0.202 593 K C 2.187 178.768 176.600 -0.032 0.000 1.051 593 K CA 2.395 58.666 56.287 -0.027 0.000 0.952 593 K CB 0.208 32.688 32.500 -0.032 0.000 0.736 593 K HN -0.728 7.433 8.250 -0.017 0.079 0.453 594 A N 0.030 122.832 122.820 -0.029 0.000 1.930 594 A HA -0.052 4.247 4.320 -0.036 0.000 0.215 594 A C 1.708 179.276 177.584 -0.026 0.000 1.176 594 A CA 2.701 54.720 52.037 -0.030 0.000 0.632 594 A CB -0.380 18.605 19.000 -0.025 0.000 0.819 594 A HN -0.222 7.771 8.150 -0.024 0.143 0.445 595 L N -5.406 115.805 121.223 -0.020 0.000 2.622 595 L HA -0.233 4.095 4.340 -0.020 0.000 0.233 595 L C 0.154 177.006 176.870 -0.029 0.000 1.156 595 L CA 0.933 55.761 54.840 -0.020 0.000 0.866 595 L CB -0.588 41.464 42.059 -0.012 0.000 0.980 595 L HN 0.136 8.356 8.230 -0.016 0.000 0.448 596 R N -3.058 117.422 120.500 -0.034 0.000 2.189 596 R HA -0.154 4.159 4.340 -0.045 0.000 0.203 596 R C 1.607 177.873 176.300 -0.056 0.000 1.012 596 R CA 2.160 58.235 56.100 -0.042 0.000 1.015 596 R CB 0.318 30.597 30.300 -0.035 0.000 0.938 596 R HN -0.766 7.304 8.270 -0.032 0.181 0.472 597 K N -1.126 119.241 120.400 -0.054 0.000 2.217 597 K HA -0.143 4.133 4.320 -0.073 0.000 0.202 597 K C 1.313 177.860 176.600 -0.089 0.000 1.051 597 K CA 2.031 58.279 56.287 -0.066 0.000 0.952 597 K CB -0.125 32.346 32.500 -0.049 0.000 0.736 597 K HN -0.760 7.381 8.250 -0.045 0.082 0.453 598 L N 0.881 122.062 121.223 -0.070 0.000 2.384 598 L HA 0.106 4.384 4.340 -0.103 0.000 0.258 598 L C -1.114 175.695 176.870 -0.102 0.000 1.266 598 L CA -1.003 53.793 54.840 -0.073 0.000 1.162 598 L CB -1.035 41.010 42.059 -0.023 0.000 1.375 598 L HN -0.449 7.750 8.230 -0.051 0.000 0.420 599 R N 2.216 122.591 120.500 -0.209 0.000 2.148 599 R HA -0.095 4.172 4.340 -0.121 0.000 0.223 599 R C 0.381 176.578 176.300 -0.172 0.000 1.088 599 R CA 1.138 57.110 56.100 -0.214 0.000 0.985 599 R CB 0.148 30.261 30.300 -0.313 0.000 0.880 599 R HN -0.626 7.439 8.270 -0.274 0.040 0.451 600 H N 0.058 119.127 119.070 -0.002 0.000 2.707 600 H HA 0.197 4.752 4.556 -0.000 0.000 0.359 600 H C -1.504 173.824 175.328 0.001 0.000 1.113 600 H CA -3.186 52.861 56.048 -0.001 0.000 1.422 600 H CB -0.757 29.004 29.762 -0.001 0.000 1.443 600 H HN -0.384 7.647 8.280 -0.414 0.000 0.591 601 P HA 0.082 4.534 4.420 0.053 0.000 0.256 601 P C -1.346 175.990 177.300 0.060 0.000 1.688 601 P CA 0.581 63.722 63.100 0.069 0.000 1.162 601 P CB -0.636 31.095 31.700 0.051 0.000 1.870 602 S N 2.777 118.511 115.700 0.057 0.000 2.457 602 S HA 0.054 4.544 4.470 0.033 0.000 0.237 602 S C -0.417 174.201 174.600 0.030 0.000 1.213 602 S CA -0.336 57.889 58.200 0.040 0.000 1.218 602 S CB 0.985 64.211 63.200 0.044 0.000 0.922 602 S HN -0.186 8.125 8.310 0.062 0.036 0.488 603 R N 1.337 121.853 120.500 0.026 0.000 2.229 603 R HA 0.169 4.521 4.340 0.019 0.000 0.332 603 R C 0.261 176.572 176.300 0.019 0.000 0.989 603 R CA -0.169 55.943 56.100 0.021 0.000 0.842 603 R CB 0.811 31.122 30.300 0.018 0.000 1.119 603 R HN -0.003 8.227 8.270 0.028 0.056 0.456 604 S N 4.743 120.453 115.700 0.018 0.000 2.341 604 S HA -0.230 4.250 4.470 0.016 0.000 0.216 604 S C -0.590 174.020 174.600 0.017 0.000 1.034 604 S CA 1.269 59.478 58.200 0.017 0.000 0.964 604 S CB 0.456 63.666 63.200 0.015 0.000 0.882 604 S HN 0.632 8.953 8.310 0.017 0.000 0.469 605 E N -0.335 119.875 120.200 0.017 0.000 2.390 605 E HA 0.229 4.591 4.350 0.021 0.000 0.280 605 E C -2.028 174.582 176.600 0.017 0.000 0.992 605 E CA -0.584 55.828 56.400 0.019 0.000 0.790 605 E CB 1.785 31.497 29.700 0.020 0.000 1.248 605 E HN -0.356 8.014 8.360 0.017 0.000 0.447 606 V N -0.528 119.397 119.914 0.018 0.000 3.202 606 V HA 0.297 4.425 4.120 0.013 0.000 0.306 606 V C -1.807 174.295 176.094 0.013 0.000 1.283 606 V CA -1.262 61.046 62.300 0.013 0.000 1.065 606 V CB 2.360 34.188 31.823 0.010 0.000 1.079 606 V HN -0.019 8.183 8.190 0.021 0.000 0.448 607 L N 3.489 124.716 121.223 0.006 0.000 2.270 607 L HA 0.304 4.649 4.340 0.009 0.000 0.286 607 L C -0.203 176.659 176.870 -0.012 0.000 1.059 607 L CA 0.224 55.065 54.840 0.002 0.000 0.839 607 L CB -1.293 40.766 42.059 -0.001 0.000 1.221 607 L HN 0.227 8.459 8.230 0.003 0.000 0.431 608 R N 5.088 125.580 120.500 -0.014 0.000 0.642 608 R HA 0.026 4.334 4.340 -0.054 0.000 0.048 608 R C 0.282 176.520 176.300 -0.103 0.000 0.504 608 R CA 0.527 56.597 56.100 -0.051 0.000 2.167 608 R CB 0.407 30.689 30.300 -0.030 0.000 0.523 608 R HN 0.597 8.871 8.270 0.007 0.000 0.801 609 S N -1.052 114.524 115.700 -0.208 0.000 2.877 609 S HA 0.053 4.419 4.470 -0.173 0.000 0.230 609 S C 1.655 176.151 174.600 -0.173 0.000 0.999 609 S CA 0.798 58.827 58.200 -0.286 0.000 0.866 609 S CB 0.597 63.461 63.200 -0.559 0.000 0.819 609 S HN -0.239 7.912 8.310 -0.266 0.000 0.607 610 F N 0.934 120.886 119.950 0.004 0.000 2.408 610 F HA -0.117 4.412 4.527 0.003 0.000 0.300 610 F C 0.793 176.595 175.800 0.004 0.000 1.090 610 F CA 1.475 59.477 58.000 0.004 0.000 1.427 610 F CB -0.322 38.680 39.000 0.003 0.000 1.070 610 F HN -0.110 7.789 8.300 -0.668 0.000 0.549 611 L N -3.619 117.709 121.223 0.175 0.000 2.912 611 L HA 0.382 4.791 4.340 0.114 0.000 0.240 611 L C -0.416 176.494 176.870 0.067 0.000 1.262 611 L CA -0.683 54.224 54.840 0.111 0.000 1.058 611 L CB -2.299 39.815 42.059 0.091 0.000 1.383 611 L HN -0.661 7.640 8.230 0.117 0.000 0.512 612 D N 0.852 121.287 120.400 0.059 0.000 2.390 612 D HA -0.173 4.483 4.640 0.026 0.000 0.236 612 D C -0.849 175.469 176.300 0.030 0.000 1.189 612 D CA -0.011 54.009 54.000 0.034 0.000 0.887 612 D CB 0.836 41.650 40.800 0.023 0.000 1.198 612 D HN -0.659 7.670 8.370 0.074 0.086 0.444 613 D N 0.000 120.413 120.400 0.022 0.000 0.000 613 D HA 0.000 4.652 4.640 0.020 0.000 0.000 613 D CA 0.000 54.011 54.000 0.019 0.000 0.000 613 D CB 0.000 40.809 40.800 0.015 0.000 0.000 613 D HN 0.000 8.381 8.370 0.018 0.000 0.000