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 1h5p_1_A DATA FIRST_RESID 594 DATA SEQUENCE MDENINFKQS ELPVTCGEVK GTLYKERFKQ GTSKKCIQSE DKKWFTPREF DATA SEQUENCE EIEGDRGASK NWKLSIRCGG YTLKVLMENK FLPEPPSTRK KVTIK 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 594 M HA 0.000 4.452 4.480 -0.047 0.000 0.227 594 M C 0.000 176.245 176.300 -0.091 0.000 1.140 594 M CA 0.000 55.251 55.300 -0.081 0.000 0.988 594 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 595 D N -1.577 118.685 120.400 -0.230 0.000 8.589 595 D HA -0.223 3.940 4.640 -0.795 0.000 0.344 595 D C -1.268 175.055 176.300 0.038 0.000 2.817 595 D CA 1.450 55.302 54.000 -0.246 0.000 1.929 595 D CB -0.255 40.549 40.800 0.007 0.000 1.170 595 D HN -0.117 8.056 8.370 -0.328 0.000 1.202 596 E N -1.059 119.326 120.200 0.309 0.000 3.190 596 E HA -0.018 4.429 4.350 0.161 0.000 0.249 596 E C -0.548 176.188 176.600 0.227 0.000 1.067 596 E CA 0.222 56.782 56.400 0.267 0.000 0.919 596 E CB 1.421 31.336 29.700 0.357 0.000 3.128 596 E HN 0.343 9.052 8.360 0.582 0.000 0.585 597 N N -0.889 117.955 118.700 0.240 0.000 2.210 597 N HA 0.063 4.874 4.740 0.119 0.000 0.203 597 N C -0.870 174.710 175.510 0.117 0.000 1.175 597 N CA 0.438 53.573 53.050 0.143 0.000 0.894 597 N CB 0.593 39.141 38.487 0.102 0.000 1.041 597 N HN -0.019 8.543 8.380 0.303 0.000 0.506 598 I N 1.931 122.584 120.570 0.138 0.000 2.276 598 I HA -0.035 4.142 4.170 0.012 0.000 0.290 598 I C -1.078 175.148 176.117 0.181 0.000 1.109 598 I CA -1.584 59.737 61.300 0.035 0.000 1.229 598 I CB -2.323 35.554 38.000 -0.205 0.000 1.452 598 I HN -0.399 7.942 8.210 0.219 0.000 0.497 599 N N 6.759 125.539 118.700 0.134 0.000 2.422 599 N HA 0.028 4.930 4.740 0.271 0.000 0.264 599 N C 0.410 175.974 175.510 0.089 0.000 1.063 599 N CA -0.482 52.648 53.050 0.134 0.000 0.959 599 N CB 1.287 39.782 38.487 0.012 0.000 1.087 599 N HN -0.211 8.211 8.380 0.069 0.000 0.483 600 F N 4.044 124.022 119.950 0.047 0.000 2.797 600 F HA 0.144 4.607 4.527 -0.106 0.000 0.302 600 F C 0.188 175.973 175.800 -0.024 0.000 1.130 600 F CA -0.958 57.024 58.000 -0.031 0.000 1.387 600 F CB -0.617 38.379 39.000 -0.007 0.000 1.107 600 F HN 0.649 9.223 8.300 0.456 0.000 0.577 601 K N 0.468 120.510 120.400 -0.597 0.000 2.555 601 K HA -0.109 3.881 4.320 -0.550 0.000 0.193 601 K C 0.348 176.816 176.600 -0.221 0.000 1.032 601 K CA 0.731 56.730 56.287 -0.480 0.000 1.004 601 K CB -0.940 31.302 32.500 -0.430 0.000 0.804 601 K HN -0.407 7.721 8.250 -0.533 -0.198 0.496 602 Q N -2.649 117.056 119.800 -0.160 0.000 2.403 602 Q HA 0.024 4.297 4.340 -0.112 0.000 0.203 602 Q C -0.064 175.861 176.000 -0.125 0.000 0.932 602 Q CA -0.336 55.395 55.803 -0.120 0.000 0.945 602 Q CB -0.295 28.382 28.738 -0.102 0.000 1.045 602 Q HN -0.517 7.565 8.270 -0.153 0.096 0.511 603 S N -4.359 111.273 115.700 -0.113 0.000 2.524 603 S HA -0.532 3.904 4.470 -0.058 0.000 0.249 603 S C -1.999 172.470 174.600 -0.218 0.000 1.261 603 S CA 2.671 60.798 58.200 -0.121 0.000 1.551 603 S CB -0.354 62.770 63.200 -0.127 0.000 1.976 603 S HN -0.500 7.663 8.310 -0.104 0.085 0.639 604 E N -1.780 118.287 120.200 -0.222 0.000 2.244 604 E HA 0.620 5.011 4.350 -0.360 -0.257 0.260 604 E C -1.598 174.884 176.600 -0.197 0.000 0.884 604 E CA -1.451 54.780 56.400 -0.282 0.000 0.777 604 E CB 3.385 32.898 29.700 -0.312 0.000 1.197 604 E HN -0.304 7.802 8.360 -0.171 0.151 0.416 605 L N 4.731 125.825 121.223 -0.215 0.000 2.296 605 L HA 0.503 4.751 4.340 -0.152 0.000 0.286 605 L C -2.488 174.285 176.870 -0.161 0.000 1.023 605 L CA -4.004 50.718 54.840 -0.196 0.000 0.812 605 L CB 3.033 44.910 42.059 -0.302 0.000 1.223 605 L HN 0.444 8.420 8.230 -0.248 0.105 0.421 606 P HA 0.220 4.738 4.420 -0.062 -0.136 0.271 606 P C -1.470 175.793 177.300 -0.061 0.000 1.226 606 P CA -0.720 62.335 63.100 -0.075 0.000 0.765 606 P CB 0.056 31.720 31.700 -0.059 0.000 0.835 607 V N -0.556 119.346 119.914 -0.020 0.000 2.919 607 V HA 0.719 4.973 4.120 0.015 -0.125 0.316 607 V C -0.932 175.230 176.094 0.114 0.000 1.077 607 V CA -3.237 59.084 62.300 0.035 0.000 0.977 607 V CB 2.718 34.559 31.823 0.030 0.000 1.039 607 V HN 0.519 8.700 8.190 -0.015 0.000 0.441 608 T N -0.571 114.066 114.554 0.138 0.000 3.187 608 T HA 0.337 4.905 4.350 0.162 -0.121 0.328 608 T C -1.209 173.561 174.700 0.117 0.000 0.951 608 T CA -0.646 61.529 62.100 0.126 0.000 1.049 608 T CB 0.446 69.342 68.868 0.046 0.000 1.015 608 T HN 0.686 8.884 8.240 0.123 0.115 0.461 609 C N 6.977 126.342 119.300 0.108 0.000 2.203 609 C HA 0.297 4.908 4.460 0.044 -0.125 0.325 609 C C 0.762 175.673 174.990 -0.132 0.000 1.156 609 C CA -1.697 57.307 59.018 -0.024 0.000 1.597 609 C CB 0.177 27.829 27.740 -0.148 0.000 2.148 609 C HN 0.109 8.335 8.230 0.158 0.099 0.472 610 G N 10.601 119.361 108.800 -0.067 0.000 2.359 610 G HA2 -0.421 3.631 3.960 -0.095 0.000 0.298 610 G HA3 -0.421 3.509 3.960 -0.050 0.000 0.298 610 G C -0.820 174.032 174.900 -0.081 0.000 1.030 610 G CA 0.750 45.804 45.100 -0.076 0.000 1.149 610 G HN 0.628 8.901 8.290 -0.027 0.000 0.512 611 E N -4.591 115.578 120.200 -0.051 0.000 3.975 611 E HA -0.409 3.927 4.350 -0.023 0.000 0.342 611 E C -0.833 175.740 176.600 -0.044 0.000 0.677 611 E CA 1.471 57.847 56.400 -0.039 0.000 1.238 611 E CB -0.115 29.561 29.700 -0.040 0.000 1.665 611 E HN 0.363 8.702 8.360 -0.035 0.000 0.429 612 V N 1.543 121.401 119.914 -0.093 0.000 2.162 612 V HA 0.015 4.093 4.120 -0.069 0.000 0.255 612 V C -0.329 175.792 176.094 0.045 0.000 1.304 612 V CA -1.647 60.580 62.300 -0.122 0.000 1.198 612 V CB -2.088 29.495 31.823 -0.400 0.000 1.333 612 V HN -0.327 7.535 8.190 -0.120 0.256 0.493 613 K N 5.804 126.266 120.400 0.103 0.000 2.285 613 K HA 0.041 4.664 4.320 0.167 -0.203 0.255 613 K C 0.156 176.928 176.600 0.287 0.000 1.000 613 K CA 0.848 57.234 56.287 0.164 0.000 0.887 613 K CB 1.227 33.779 32.500 0.088 0.000 0.997 613 K HN -0.439 7.803 8.250 0.053 0.040 0.510 614 G N -1.740 107.179 108.800 0.198 0.000 2.506 614 G HA2 0.319 4.330 3.960 0.085 0.000 0.292 614 G HA3 0.319 4.465 3.960 0.156 -0.092 0.292 614 G C -2.421 172.485 174.900 0.011 0.000 1.425 614 G CA 0.191 45.366 45.100 0.125 0.000 0.788 614 G HN 0.038 8.407 8.290 0.132 0.000 0.490 615 T N 1.470 116.014 114.554 -0.016 0.000 2.772 615 T HA 0.273 4.584 4.350 -0.065 0.000 0.288 615 T C -1.091 173.569 174.700 -0.068 0.000 0.994 615 T CA -1.141 60.935 62.100 -0.039 0.000 0.951 615 T CB 0.693 69.571 68.868 0.017 0.000 0.933 615 T HN -0.134 8.107 8.240 0.002 0.000 0.447 616 L N 7.781 128.929 121.223 -0.125 0.000 2.292 616 L HA 0.356 4.734 4.340 -0.113 -0.107 0.284 616 L C -1.950 174.846 176.870 -0.124 0.000 1.065 616 L CA -1.068 53.696 54.840 -0.127 0.000 0.806 616 L CB 2.229 44.175 42.059 -0.188 0.000 1.175 616 L HN 0.479 8.624 8.230 -0.142 0.000 0.431 617 Y N 7.182 127.305 120.300 -0.295 0.000 2.326 617 Y HA 0.351 4.925 4.550 -0.203 -0.146 0.337 617 Y C 0.973 176.822 175.900 -0.085 0.000 1.023 617 Y CA -1.038 56.915 58.100 -0.245 0.000 1.143 617 Y CB 0.705 38.911 38.460 -0.423 0.000 1.183 617 Y HN 0.450 8.638 8.280 0.047 0.120 0.485 618 K N 5.038 125.470 120.400 0.053 0.000 2.148 618 K HA -0.301 4.195 4.320 0.293 0.000 0.204 618 K C 1.617 178.333 176.600 0.195 0.000 1.050 618 K CA 2.398 58.792 56.287 0.179 0.000 0.942 618 K CB -0.614 31.981 32.500 0.159 0.000 0.724 618 K HN 0.015 8.227 8.250 -0.063 0.000 0.446 619 E N -3.466 116.821 120.200 0.146 0.000 2.273 619 E HA -0.298 4.122 4.350 0.117 0.000 0.198 619 E C 1.521 178.186 176.600 0.109 0.000 1.002 619 E CA 2.397 58.874 56.400 0.129 0.000 0.828 619 E CB -0.725 29.061 29.700 0.143 0.000 0.747 619 E HN 0.408 8.830 8.360 0.134 0.019 0.491 620 R N -3.592 116.974 120.500 0.110 0.000 2.435 620 R HA 0.082 4.455 4.340 0.054 0.000 0.221 620 R C 2.112 178.466 176.300 0.090 0.000 0.885 620 R CA 0.252 56.393 56.100 0.068 0.000 1.018 620 R CB 1.088 31.396 30.300 0.013 0.000 1.259 620 R HN -0.718 7.467 8.270 0.137 0.167 0.597 621 F N 2.333 122.275 119.950 -0.012 0.000 2.287 621 F HA -0.308 4.199 4.527 -0.034 0.000 0.301 621 F C -0.078 175.716 175.800 -0.009 0.000 1.069 621 F CA 2.664 60.654 58.000 -0.016 0.000 1.372 621 F CB 0.246 39.246 39.000 -0.001 0.000 1.056 621 F HN -0.090 8.270 8.300 0.275 0.105 0.523 622 K N -5.530 114.828 120.400 -0.069 0.000 2.442 622 K HA -0.316 3.861 4.320 -0.239 0.000 0.199 622 K C 1.441 177.932 176.600 -0.182 0.000 1.044 622 K CA 1.822 58.020 56.287 -0.149 0.000 0.941 622 K CB -0.736 31.750 32.500 -0.024 0.000 0.759 622 K HN -0.660 7.589 8.250 0.077 0.048 0.472 623 Q N -3.821 115.886 119.800 -0.155 0.000 2.280 623 Q HA 0.172 4.443 4.340 -0.115 0.000 0.244 623 Q C 1.240 177.146 176.000 -0.156 0.000 0.847 623 Q CA -0.331 55.398 55.803 -0.124 0.000 0.945 623 Q CB 1.887 30.585 28.738 -0.067 0.000 1.115 623 Q HN -0.072 7.939 8.270 -0.120 0.187 0.513 624 G N 2.398 111.077 108.800 -0.203 0.000 2.634 624 G HA2 -0.441 3.411 3.960 -0.179 0.000 0.318 624 G HA3 -0.441 3.459 3.960 -0.099 0.000 0.318 624 G C 0.920 175.700 174.900 -0.200 0.000 1.207 624 G CA 1.615 46.611 45.100 -0.174 0.000 0.987 624 G HN -0.766 7.256 8.290 -0.221 0.135 0.547 625 T N 4.273 118.616 114.554 -0.352 0.000 3.228 625 T HA -0.179 3.853 4.350 -0.531 0.000 0.261 625 T C -0.004 174.539 174.700 -0.261 0.000 1.171 625 T CA 1.340 63.131 62.100 -0.515 0.000 1.056 625 T CB -1.436 66.849 68.868 -0.971 0.000 0.938 625 T HN 0.210 8.261 8.240 -0.315 0.000 0.539 626 S N -1.718 113.887 115.700 -0.157 0.000 2.539 626 S HA 0.075 4.493 4.470 -0.087 0.000 0.221 626 S C -0.923 173.640 174.600 -0.062 0.000 0.987 626 S CA 0.400 58.546 58.200 -0.090 0.000 0.929 626 S CB 0.765 63.928 63.200 -0.063 0.000 0.832 626 S HN -0.652 7.326 8.310 -0.154 0.239 0.492 627 K N 0.396 120.757 120.400 -0.066 0.000 2.589 627 K HA 0.098 4.412 4.320 -0.009 0.000 0.253 627 K C -2.039 174.546 176.600 -0.025 0.000 0.974 627 K CA -0.618 55.654 56.287 -0.025 0.000 0.835 627 K CB 3.882 36.378 32.500 -0.007 0.000 1.272 627 K HN -0.516 7.617 8.250 -0.098 0.059 0.444 628 K N 4.190 124.597 120.400 0.011 0.000 2.351 628 K HA -0.103 4.316 4.320 -0.020 -0.112 0.287 628 K C -0.112 176.458 176.600 -0.050 0.000 1.068 628 K CA 0.897 57.196 56.287 0.019 0.000 0.998 628 K CB -0.633 31.918 32.500 0.085 0.000 0.968 628 K HN 0.390 8.658 8.250 0.030 0.000 0.464 629 C N -2.786 116.402 119.300 -0.187 0.000 3.491 629 C HA 0.287 4.262 4.460 -0.809 0.000 0.298 629 C C -0.156 174.571 174.990 -0.438 0.000 1.424 629 C CA -3.031 55.739 59.018 -0.413 0.000 1.772 629 C CB 1.439 29.094 27.740 -0.142 0.000 2.447 629 C HN 0.265 8.417 8.230 -0.130 0.000 0.670 630 I N 2.624 122.985 120.570 -0.349 0.000 2.297 630 I HA 0.226 4.380 4.170 -0.297 -0.162 0.291 630 I C -1.858 174.105 176.117 -0.257 0.000 1.033 630 I CA -0.294 60.780 61.300 -0.377 0.000 1.253 630 I CB 0.589 38.180 38.000 -0.682 0.000 1.396 630 I HN -0.673 7.383 8.210 -0.257 0.000 0.476 631 Q N 9.435 129.142 119.800 -0.155 0.000 2.296 631 Q HA 0.469 5.216 4.340 0.309 -0.222 0.257 631 Q C -0.028 176.091 176.000 0.199 0.000 0.942 631 Q CA -1.052 54.830 55.803 0.131 0.000 0.939 631 Q CB 2.113 30.971 28.738 0.201 0.000 1.198 631 Q HN 0.544 8.617 8.270 -0.154 0.105 0.429 632 S N 6.628 122.532 115.700 0.339 0.000 2.707 632 S HA 0.326 4.998 4.470 0.338 0.000 0.276 632 S C 1.036 175.793 174.600 0.262 0.000 1.179 632 S CA -1.914 56.508 58.200 0.370 0.000 0.992 632 S CB 1.682 65.210 63.200 0.545 0.000 1.030 632 S HN 0.622 9.180 8.310 0.413 0.000 0.554 633 E N 0.709 121.034 120.200 0.208 0.000 2.331 633 E HA -0.302 4.129 4.350 0.134 0.000 0.199 633 E C 0.144 176.829 176.600 0.141 0.000 1.008 633 E CA 3.185 59.673 56.400 0.147 0.000 0.843 633 E CB -0.203 29.563 29.700 0.109 0.000 0.761 633 E HN 0.643 9.131 8.360 0.213 0.000 0.507 634 D N -2.092 118.417 120.400 0.182 0.000 2.323 634 D HA -0.034 4.675 4.640 0.115 0.000 0.239 634 D C -0.761 175.615 176.300 0.126 0.000 1.129 634 D CA 0.050 54.144 54.000 0.156 0.000 0.865 634 D CB -0.393 40.532 40.800 0.208 0.000 0.913 634 D HN -0.358 8.085 8.370 0.238 0.070 0.517 635 K N -2.881 117.598 120.400 0.132 0.000 3.148 635 K HA -0.476 3.925 4.320 0.136 0.000 0.267 635 K C -1.574 175.051 176.600 0.042 0.000 0.996 635 K CA 1.008 57.352 56.287 0.096 0.000 0.737 635 K CB -1.718 30.810 32.500 0.047 0.000 1.308 635 K HN -0.282 7.940 8.250 0.155 0.121 0.470 636 K N -2.615 117.849 120.400 0.106 0.000 2.546 636 K HA 0.259 4.457 4.320 -0.204 0.000 0.264 636 K C -2.252 174.415 176.600 0.112 0.000 0.937 636 K CA -1.183 55.074 56.287 -0.050 0.000 0.833 636 K CB 2.385 34.788 32.500 -0.162 0.000 1.378 636 K HN -0.601 7.776 8.250 0.212 0.000 0.432 637 W N 1.502 122.607 121.300 -0.324 0.000 2.365 637 W HA 0.612 5.320 4.660 -0.164 -0.147 0.316 637 W C -0.859 175.396 176.519 -0.440 0.000 1.164 637 W CA -3.217 53.956 57.345 -0.287 0.000 1.204 637 W CB 0.538 29.838 29.460 -0.267 0.000 1.213 637 W HN 0.183 8.220 8.180 -0.238 0.000 0.539 638 F N -0.005 120.002 119.950 0.095 0.000 2.577 638 F HA 0.325 4.912 4.527 0.099 0.000 0.318 638 F C -0.732 175.048 175.800 -0.033 0.000 1.065 638 F CA -1.252 56.790 58.000 0.069 0.000 0.929 638 F CB 4.168 43.298 39.000 0.217 0.000 1.237 638 F HN 0.628 8.912 8.300 0.152 0.107 0.468 639 T N 0.147 114.823 114.554 0.202 0.000 2.913 639 T HA 0.369 4.701 4.350 -0.030 0.000 0.287 639 T C -0.934 173.775 174.700 0.016 0.000 1.008 639 T CA -2.775 59.342 62.100 0.028 0.000 1.067 639 T CB -0.323 68.526 68.868 -0.031 0.000 0.996 639 T HN 0.087 8.501 8.240 0.289 0.000 0.513 640 P HA -0.260 4.211 4.420 0.086 0.000 0.219 640 P C 0.717 177.985 177.300 -0.054 0.000 1.145 640 P CA 2.899 65.922 63.100 -0.128 0.000 0.813 640 P CB -0.010 31.341 31.700 -0.582 0.000 0.771 641 R N -1.793 118.617 120.500 -0.151 0.000 2.074 641 R HA -0.188 4.194 4.340 0.069 0.000 0.218 641 R C 1.333 177.688 176.300 0.092 0.000 1.137 641 R CA 2.598 58.684 56.100 -0.023 0.000 0.998 641 R CB -0.708 29.538 30.300 -0.091 0.000 0.895 641 R HN 0.300 8.376 8.270 -0.211 0.068 0.442 642 E N 0.076 120.356 120.200 0.133 0.000 2.265 642 E HA -0.288 4.147 4.350 0.141 0.000 0.196 642 E C 1.947 178.631 176.600 0.140 0.000 0.996 642 E CA 3.060 59.583 56.400 0.206 0.000 0.832 642 E CB -0.677 29.266 29.700 0.405 0.000 0.756 642 E HN 0.066 8.489 8.360 0.104 0.000 0.491 643 F N 0.076 120.016 119.950 -0.017 0.000 2.234 643 F HA -0.204 4.115 4.527 -0.346 0.000 0.296 643 F C 0.911 176.663 175.800 -0.079 0.000 1.089 643 F CA 1.957 59.887 58.000 -0.117 0.000 1.343 643 F CB 0.594 39.596 39.000 0.004 0.000 1.040 643 F HN 0.567 9.019 8.300 0.322 0.041 0.498 644 E N 1.572 121.829 120.200 0.095 0.000 2.153 644 E HA -0.310 4.047 4.350 0.012 0.000 0.194 644 E C 2.516 179.091 176.600 -0.043 0.000 0.988 644 E CA 3.045 59.471 56.400 0.044 0.000 0.811 644 E CB -0.428 29.369 29.700 0.162 0.000 0.746 644 E HN -0.514 7.861 8.360 0.190 0.099 0.466 645 I N -0.672 119.870 120.570 -0.046 0.000 2.252 645 I HA -0.460 3.689 4.170 -0.035 -0.000 0.245 645 I C 1.638 177.668 176.117 -0.144 0.000 1.102 645 I CA 3.631 64.892 61.300 -0.064 0.000 1.385 645 I CB 0.117 38.101 38.000 -0.027 0.000 1.064 645 I HN -0.494 7.593 8.210 -0.008 0.118 0.414 646 E N -1.831 118.209 120.200 -0.267 0.000 2.158 646 E HA -0.288 3.918 4.350 -0.241 0.000 0.191 646 E C 1.470 177.864 176.600 -0.343 0.000 0.982 646 E CA 2.085 58.279 56.400 -0.343 0.000 0.823 646 E CB -0.001 29.369 29.700 -0.550 0.000 0.766 646 E HN -0.732 7.360 8.360 -0.298 0.089 0.468 647 G N -2.460 106.101 108.800 -0.399 0.000 2.408 647 G HA2 -0.064 3.787 3.960 -0.374 0.000 0.213 647 G HA3 -0.064 3.704 3.960 -0.329 -0.005 0.213 647 G C 1.015 175.810 174.900 -0.175 0.000 1.177 647 G CA 0.911 45.814 45.100 -0.328 0.000 0.802 647 G HN -0.119 7.916 8.290 -0.424 0.000 0.533 648 D N 0.135 120.458 120.400 -0.128 0.000 2.454 648 D HA 0.105 4.705 4.640 -0.066 0.000 0.247 648 D C 0.812 177.076 176.300 -0.062 0.000 1.143 648 D CA 1.997 55.955 54.000 -0.070 0.000 0.972 648 D CB 1.768 42.548 40.800 -0.033 0.000 1.070 648 D HN -0.213 7.959 8.370 -0.138 0.116 0.433 649 R N -3.860 116.610 120.500 -0.050 0.000 1.775 649 R HA 0.069 4.433 4.340 -0.051 -0.055 0.034 649 R C -0.674 175.613 176.300 -0.021 0.000 0.819 649 R CA 0.112 56.189 56.100 -0.038 0.000 3.377 649 R CB 1.320 31.605 30.300 -0.025 0.000 0.892 649 R HN -0.311 7.933 8.270 -0.044 0.000 0.564 650 G N -2.818 105.980 108.800 -0.004 0.000 2.705 650 G HA2 -0.111 3.857 3.960 0.013 0.000 0.193 650 G HA3 -0.111 3.865 3.960 0.026 0.000 0.193 650 G C -0.138 174.779 174.900 0.028 0.000 1.015 650 G CA 0.093 45.203 45.100 0.016 0.000 0.743 650 G HN 0.039 8.328 8.290 -0.002 0.000 0.476 651 A N 0.218 123.049 122.820 0.018 0.000 2.251 651 A HA 0.163 4.498 4.320 0.026 0.000 0.209 651 A C 0.739 178.337 177.584 0.024 0.000 1.187 651 A CA 0.615 52.664 52.037 0.021 0.000 0.823 651 A CB -0.805 18.202 19.000 0.011 0.000 0.846 651 A HN 0.164 8.319 8.150 0.009 0.000 0.486 652 S N -2.215 113.502 115.700 0.028 0.000 2.400 652 S HA -0.265 4.215 4.470 0.017 0.000 0.232 652 S C 1.014 175.638 174.600 0.040 0.000 1.025 652 S CA 2.015 60.233 58.200 0.030 0.000 0.993 652 S CB 0.165 63.387 63.200 0.037 0.000 0.808 652 S HN 0.048 8.299 8.310 0.027 0.075 0.478 653 K N -2.493 117.946 120.400 0.063 0.000 10.883 653 K HA -0.444 3.933 4.320 0.095 0.000 0.526 653 K C -0.937 175.720 176.600 0.095 0.000 0.382 653 K CA 2.425 58.758 56.287 0.076 0.000 1.943 653 K CB -1.594 30.930 32.500 0.040 0.000 0.766 653 K HN -0.499 7.765 8.250 0.068 0.026 1.214 654 N N 1.844 120.556 118.700 0.020 0.000 2.416 654 N HA -0.002 4.644 4.740 -0.156 0.000 0.265 654 N C 1.052 176.545 175.510 -0.028 0.000 1.195 654 N CA -0.296 52.703 53.050 -0.084 0.000 0.943 654 N CB -0.795 37.617 38.487 -0.124 0.000 1.115 654 N HN -0.067 8.275 8.380 0.008 0.043 0.481 655 W N 1.962 123.286 121.300 0.040 0.000 2.737 655 W HA 0.040 4.793 4.660 0.050 -0.063 0.262 655 W C -0.049 176.506 176.519 0.062 0.000 1.282 655 W CA 1.139 58.517 57.345 0.055 0.000 1.386 655 W CB -0.365 29.137 29.460 0.070 0.000 1.099 655 W HN -0.077 7.886 8.180 -0.361 0.000 0.621 656 K N 0.396 120.432 120.400 -0.608 0.000 2.360 656 K HA -0.261 3.892 4.320 -0.279 0.000 0.201 656 K C 1.162 177.685 176.600 -0.129 0.000 1.046 656 K CA 2.928 58.921 56.287 -0.490 0.000 0.945 656 K CB -1.066 30.978 32.500 -0.760 0.000 0.750 656 K HN 0.041 7.595 8.250 -1.106 0.032 0.464 657 L N -5.458 115.712 121.223 -0.088 0.000 2.609 657 L HA 0.122 4.457 4.340 -0.008 0.000 0.230 657 L C 0.880 177.767 176.870 0.028 0.000 1.064 657 L CA 0.792 55.619 54.840 -0.022 0.000 0.873 657 L CB 0.250 42.282 42.059 -0.044 0.000 1.139 657 L HN -0.704 7.402 8.230 -0.124 0.050 0.490 658 S N -1.277 114.459 115.700 0.059 0.000 2.423 658 S HA -0.155 4.338 4.470 0.039 0.000 0.231 658 S C 0.091 174.749 174.600 0.095 0.000 1.014 658 S CA 2.573 60.817 58.200 0.073 0.000 0.965 658 S CB 0.744 64.004 63.200 0.099 0.000 0.785 658 S HN -0.899 7.354 8.310 0.059 0.092 0.495 659 I N -0.625 120.040 120.570 0.159 0.000 2.603 659 I HA 0.178 4.437 4.170 0.148 0.000 0.300 659 I C -1.603 174.603 176.117 0.147 0.000 1.017 659 I CA -1.049 60.363 61.300 0.187 0.000 1.098 659 I CB 2.571 40.757 38.000 0.309 0.000 1.279 659 I HN -0.706 7.587 8.210 0.183 0.026 0.437 660 R N 2.070 122.640 120.500 0.116 0.000 2.902 660 R HA 0.433 4.820 4.340 0.079 0.000 0.258 660 R C -1.679 174.655 176.300 0.057 0.000 1.071 660 R CA -2.035 54.108 56.100 0.071 0.000 1.024 660 R CB 2.964 33.276 30.300 0.021 0.000 1.184 660 R HN 0.415 8.638 8.270 0.126 0.122 0.492 661 C N 0.688 119.993 119.300 0.009 0.000 2.789 661 C HA 0.406 4.997 4.460 -0.033 -0.151 0.324 661 C C 0.368 175.295 174.990 -0.104 0.000 1.042 661 C CA -1.113 57.877 59.018 -0.047 0.000 1.396 661 C CB 1.577 29.277 27.740 -0.068 0.000 1.870 661 C HN 0.240 8.367 8.230 0.007 0.107 0.470 662 G N 6.779 115.522 108.800 -0.094 0.000 2.412 662 G HA2 -0.399 3.485 3.960 -0.127 0.000 0.252 662 G HA3 -0.399 3.510 3.960 -0.085 0.000 0.252 662 G C -0.741 174.078 174.900 -0.134 0.000 1.038 662 G CA 1.435 46.471 45.100 -0.107 0.000 0.628 662 G HN 0.226 8.477 8.290 -0.066 0.000 0.531 663 G N -0.917 107.778 108.800 -0.175 0.000 3.989 663 G HA2 -0.083 3.586 3.960 -0.485 0.000 0.183 663 G HA3 -0.083 3.723 3.960 -0.257 0.000 0.183 663 G C -1.403 173.248 174.900 -0.415 0.000 0.892 663 G CA -0.177 44.718 45.100 -0.340 0.000 0.914 663 G HN -0.800 7.266 8.290 -0.126 0.149 0.347 664 Y N 1.997 122.261 120.300 -0.060 0.000 2.361 664 Y HA 0.221 4.768 4.550 -0.005 0.000 0.332 664 Y C -0.148 175.741 175.900 -0.019 0.000 1.101 664 Y CA -1.963 56.122 58.100 -0.025 0.000 1.137 664 Y CB 1.029 39.489 38.460 0.000 0.000 1.207 664 Y HN -0.677 7.580 8.280 -0.038 0.000 0.463 665 T N 0.314 114.960 114.554 0.152 0.000 2.701 665 T HA -0.150 4.375 4.350 0.101 -0.115 0.303 665 T C 1.155 175.934 174.700 0.132 0.000 1.030 665 T CA -0.441 61.726 62.100 0.112 0.000 1.010 665 T CB 1.272 70.186 68.868 0.076 0.000 1.007 665 T HN 0.307 8.644 8.240 0.162 0.000 0.532 666 L N -0.049 121.263 121.223 0.147 0.000 2.191 666 L HA -0.227 4.243 4.340 0.218 0.000 0.212 666 L C 2.311 179.233 176.870 0.087 0.000 1.103 666 L CA 2.158 57.111 54.840 0.189 0.000 0.769 666 L CB -1.915 40.357 42.059 0.355 0.000 0.908 666 L HN 0.143 8.468 8.230 0.158 0.000 0.438 667 K N 0.062 120.459 120.400 -0.005 0.000 2.063 667 K HA -0.300 3.944 4.320 -0.127 0.000 0.208 667 K C 1.565 178.169 176.600 0.007 0.000 1.048 667 K CA 3.061 59.311 56.287 -0.061 0.000 0.928 667 K CB -0.361 32.086 32.500 -0.087 0.000 0.713 667 K HN -0.020 8.127 8.250 0.001 0.103 0.442 668 V N -2.990 116.960 119.914 0.060 0.000 2.535 668 V HA -0.178 3.964 4.120 0.036 0.000 0.246 668 V C 1.627 177.788 176.094 0.112 0.000 1.045 668 V CA 2.427 64.771 62.300 0.073 0.000 1.058 668 V CB 0.040 31.930 31.823 0.113 0.000 0.689 668 V HN -0.756 7.384 8.190 0.078 0.096 0.461 669 L N -0.034 121.293 121.223 0.174 0.000 2.191 669 L HA -0.189 4.606 4.340 0.473 -0.171 0.212 669 L C 1.949 178.959 176.870 0.235 0.000 1.103 669 L CA 3.486 58.499 54.840 0.287 0.000 0.769 669 L CB -0.182 42.020 42.059 0.238 0.000 0.908 669 L HN 0.253 8.406 8.230 0.157 0.171 0.438 670 M N -6.895 112.787 119.600 0.136 0.000 2.509 670 M HA 0.019 4.548 4.480 0.081 0.000 0.250 670 M C 0.077 176.394 176.300 0.029 0.000 1.132 670 M CA 2.211 57.556 55.300 0.076 0.000 1.080 670 M CB 0.252 32.884 32.600 0.053 0.000 1.408 670 M HN -0.105 8.133 8.290 0.116 0.121 0.484 671 E N -1.703 118.514 120.200 0.028 0.000 2.307 671 E HA -0.100 4.243 4.350 -0.013 0.000 0.195 671 E C 1.353 177.940 176.600 -0.023 0.000 0.975 671 E CA 1.627 58.024 56.400 -0.004 0.000 0.878 671 E CB 1.310 31.005 29.700 -0.008 0.000 0.845 671 E HN -0.162 8.018 8.360 0.054 0.212 0.488 672 N N -1.885 116.804 118.700 -0.018 0.000 2.272 672 N HA -0.135 4.550 4.740 -0.092 0.000 0.195 672 N C 0.579 176.006 175.510 -0.139 0.000 1.048 672 N CA 1.737 54.733 53.050 -0.090 0.000 0.912 672 N CB 0.905 39.319 38.487 -0.121 0.000 1.096 672 N HN -0.026 8.376 8.380 0.036 0.000 0.471 673 K N -5.351 114.937 120.400 -0.186 0.000 2.014 673 K HA 0.061 4.307 4.320 -0.122 0.000 0.138 673 K C -0.623 175.856 176.600 -0.202 0.000 2.057 673 K CA -0.017 56.147 56.287 -0.204 0.000 1.047 673 K CB 0.004 32.350 32.500 -0.256 0.000 2.102 673 K HN -0.675 7.490 8.250 -0.143 0.000 0.436 674 F N 0.072 119.992 119.950 -0.051 0.000 2.147 674 F HA -0.313 4.103 4.527 -0.185 0.000 0.301 674 F C 1.394 177.150 175.800 -0.073 0.000 1.084 674 F CA 3.226 61.172 58.000 -0.090 0.000 1.268 674 F CB 0.140 39.147 39.000 0.012 0.000 1.009 674 F HN -0.777 7.537 8.300 -0.301 -0.195 0.486 675 L N -2.687 118.642 121.223 0.177 0.000 2.329 675 L HA 0.447 4.786 4.340 -0.002 0.000 0.279 675 L C -2.167 174.651 176.870 -0.087 0.000 1.014 675 L CA -3.357 51.502 54.840 0.032 0.000 0.814 675 L CB 2.432 44.522 42.059 0.050 0.000 1.257 675 L HN -0.464 7.852 8.230 0.174 0.018 0.424 676 P HA -0.018 4.350 4.420 -0.086 0.000 0.197 676 P C -0.520 176.729 177.300 -0.086 0.000 1.076 676 P CA 0.189 63.221 63.100 -0.113 0.000 0.876 676 P CB 0.405 32.032 31.700 -0.122 0.000 0.705 677 E N -3.048 117.097 120.200 -0.092 0.000 8.959 677 E HA -0.258 4.060 4.350 -0.054 0.000 0.467 677 E C -2.278 174.301 176.600 -0.035 0.000 1.281 677 E CA -0.255 56.112 56.400 -0.054 0.000 2.226 677 E CB -0.319 29.360 29.700 -0.034 0.000 1.018 677 E HN 0.293 8.582 8.360 -0.119 0.000 0.296 678 P HA 0.020 4.430 4.420 -0.017 0.000 0.271 678 P C -2.484 174.806 177.300 -0.017 0.000 1.233 678 P CA -0.642 62.449 63.100 -0.016 0.000 0.795 678 P CB -0.263 31.433 31.700 -0.007 0.000 0.936 679 P HA -0.115 4.294 4.420 -0.018 0.000 0.245 679 P C 0.429 177.719 177.300 -0.017 0.000 1.123 679 P CA 0.820 63.911 63.100 -0.016 0.000 0.853 679 P CB -0.527 31.166 31.700 -0.013 0.000 0.786 680 S N 5.453 121.140 115.700 -0.021 0.000 2.354 680 S HA -0.341 4.118 4.470 -0.019 0.000 0.219 680 S C 0.398 174.986 174.600 -0.020 0.000 1.035 680 S CA 2.054 60.242 58.200 -0.021 0.000 1.037 680 S CB 0.156 63.341 63.200 -0.025 0.000 0.956 680 S HN 0.422 8.718 8.310 -0.023 0.000 0.428 681 T N -3.148 111.394 114.554 -0.021 0.000 3.466 681 T HA 0.126 4.466 4.350 -0.017 0.000 0.129 681 T C -0.361 174.328 174.700 -0.018 0.000 0.752 681 T CA 0.341 62.429 62.100 -0.019 0.000 0.777 681 T CB 0.119 68.975 68.868 -0.021 0.000 1.036 681 T HN -0.440 7.786 8.240 -0.023 0.000 0.252 682 R N 0.081 120.569 120.500 -0.021 0.000 4.167 682 R HA 0.193 4.522 4.340 -0.019 0.000 0.251 682 R C -1.609 174.678 176.300 -0.022 0.000 0.942 682 R CA -0.214 55.875 56.100 -0.019 0.000 0.731 682 R CB 0.826 31.116 30.300 -0.016 0.000 1.870 682 R HN 0.023 8.279 8.270 -0.023 0.000 0.379 683 K N 0.959 121.348 120.400 -0.019 0.000 2.139 683 K HA 0.172 4.478 4.320 -0.025 0.000 0.243 683 K C -0.677 175.912 176.600 -0.019 0.000 0.983 683 K CA -0.359 55.916 56.287 -0.021 0.000 0.890 683 K CB 0.688 33.177 32.500 -0.018 0.000 1.090 683 K HN 0.049 8.289 8.250 -0.017 0.000 0.445 684 K N -1.707 118.681 120.400 -0.021 0.000 3.096 684 K HA -0.303 4.006 4.320 -0.019 0.000 0.266 684 K C -1.314 175.275 176.600 -0.019 0.000 1.043 684 K CA 0.276 56.553 56.287 -0.018 0.000 0.758 684 K CB -1.579 30.913 32.500 -0.014 0.000 1.260 684 K HN 0.224 8.460 8.250 -0.023 0.000 0.481 685 V N -1.132 118.768 119.914 -0.023 0.000 2.617 685 V HA 0.073 4.181 4.120 -0.019 0.000 0.298 685 V C 0.908 176.988 176.094 -0.024 0.000 1.048 685 V CA -0.839 61.447 62.300 -0.023 0.000 0.964 685 V CB 0.955 32.762 31.823 -0.027 0.000 1.004 685 V HN -0.340 7.834 8.190 -0.027 0.000 0.466 686 T N 4.287 118.829 114.554 -0.019 0.000 2.766 686 T HA 0.050 4.391 4.350 -0.016 0.000 0.295 686 T C -0.258 174.429 174.700 -0.022 0.000 1.024 686 T CA -0.390 61.701 62.100 -0.016 0.000 1.018 686 T CB 0.611 69.473 68.868 -0.009 0.000 1.002 686 T HN -0.096 8.134 8.240 -0.017 0.000 0.532 687 I N 0.241 120.799 120.570 -0.019 0.000 8.811 687 I HA -0.269 3.891 4.170 -0.017 0.000 0.126 687 I C -0.626 175.453 176.117 -0.062 0.000 1.861 687 I CA 0.124 61.407 61.300 -0.028 0.000 2.041 687 I CB -1.017 36.971 38.000 -0.019 0.000 3.897 687 I HN 0.234 8.437 8.210 -0.012 0.000 0.170 688 K N 0.000 120.341 120.400 -0.099 0.000 2.780 688 K HA 0.000 4.249 4.320 -0.119 0.000 0.191 688 K CA 0.000 56.201 56.287 -0.144 0.000 0.838 688 K CB 0.000 32.435 32.500 -0.108 0.000 1.064 688 K HN 0.000 8.197 8.250 -0.089 0.000 0.543