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 2dh9_1_A DATA FIRST_RESID 533 DATA SEQUENCE GSSGSSGIFV RNLPFDFTWK MLKDKFNECG HVLYADIKME NGKSKGCGVV DATA SEQUENCE KFESPEVAER ACRMMNGMKL SGREIDVRID RNASGPSSG 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 533 G HA2 0.000 nan 3.960 nan 0.000 0.244 533 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 533 G C 0.000 174.899 174.900 -0.001 0.000 0.946 533 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 534 S N -0.946 114.754 115.700 0.000 0.000 3.812 534 S HA -0.189 4.281 4.470 -0.000 0.000 0.341 534 S C -0.523 174.079 174.600 0.004 0.000 1.057 534 S CA 0.614 58.814 58.200 0.000 0.000 1.015 534 S CB 0.046 63.245 63.200 -0.003 0.000 0.893 534 S HN 0.196 8.507 8.310 0.000 0.000 0.476 535 S N 1.039 116.744 115.700 0.009 0.000 2.655 535 S HA 0.088 4.563 4.470 0.009 0.000 0.231 535 S C -0.251 174.358 174.600 0.015 0.000 1.044 535 S CA 0.546 58.753 58.200 0.011 0.000 0.910 535 S CB 0.778 63.986 63.200 0.013 0.000 0.833 535 S HN -0.064 8.252 8.310 0.011 0.000 0.581 536 G N 0.274 109.087 108.800 0.022 0.000 4.504 536 G HA2 0.022 3.997 3.960 0.024 0.000 0.229 536 G HA3 0.022 3.998 3.960 0.025 0.000 0.229 536 G C -1.466 173.458 174.900 0.040 0.000 3.132 536 G CA -0.205 44.911 45.100 0.027 0.000 0.731 536 G HN -0.020 8.284 8.290 0.024 0.000 0.253 537 S N 0.009 115.736 115.700 0.046 0.000 2.563 537 S HA -0.076 4.441 4.470 0.078 0.000 0.269 537 S C -0.385 174.264 174.600 0.083 0.000 1.364 537 S CA 0.144 58.387 58.200 0.070 0.000 1.010 537 S CB 0.751 63.994 63.200 0.070 0.000 0.877 537 S HN -0.411 7.920 8.310 0.036 0.000 0.549 538 S N 0.951 116.723 115.700 0.119 0.000 2.547 538 S HA 0.241 4.775 4.470 0.107 0.000 0.281 538 S C -1.326 173.387 174.600 0.188 0.000 1.118 538 S CA -0.008 58.270 58.200 0.130 0.000 0.947 538 S CB 3.576 66.844 63.200 0.114 0.000 1.053 538 S HN 0.149 8.546 8.310 0.145 0.000 0.482 539 G N 1.419 110.324 108.800 0.175 0.000 2.416 539 G HA2 0.799 5.046 3.960 0.246 0.000 0.329 539 G HA3 0.799 4.866 3.960 0.179 0.000 0.329 539 G C -1.540 173.496 174.900 0.226 0.000 1.173 539 G CA -1.231 43.992 45.100 0.206 0.000 0.929 539 G HN 0.258 8.635 8.290 0.145 0.000 0.475 540 I N -1.933 118.795 120.570 0.263 0.000 3.502 540 I HA 0.426 4.890 4.170 0.255 -0.140 0.302 540 I C -2.050 174.227 176.117 0.267 0.000 1.170 540 I CA -1.341 60.123 61.300 0.273 0.000 0.953 540 I CB 2.516 40.711 38.000 0.325 0.000 1.475 540 I HN 0.424 8.809 8.210 0.292 0.000 0.657 541 F N -0.789 119.235 119.950 0.124 0.000 2.601 541 F HA 0.713 5.442 4.527 0.065 -0.163 0.309 541 F C -2.075 173.776 175.800 0.085 0.000 1.089 541 F CA -1.347 56.702 58.000 0.083 0.000 0.940 541 F CB 4.693 43.731 39.000 0.063 0.000 1.273 541 F HN -0.132 8.367 8.300 0.333 0.000 0.450 542 V N 1.016 121.001 119.914 0.118 0.000 2.962 542 V HA 0.419 4.840 4.120 0.203 -0.180 0.313 542 V C -1.610 174.590 176.094 0.176 0.000 1.099 542 V CA -1.950 60.435 62.300 0.142 0.000 0.971 542 V CB 4.213 36.055 31.823 0.032 0.000 1.028 542 V HN 0.532 8.473 8.190 -0.415 0.000 0.430 543 R N 0.380 120.951 120.500 0.118 0.000 2.774 543 R HA 0.653 5.229 4.340 0.097 -0.178 0.272 543 R C -0.907 175.388 176.300 -0.009 0.000 1.000 543 R CA -1.399 54.754 56.100 0.088 0.000 0.906 543 R CB 4.313 34.688 30.300 0.124 0.000 1.227 543 R HN 0.011 8.333 8.270 0.086 0.000 0.468 544 N N -1.631 117.047 118.700 -0.036 0.000 2.815 544 N HA -0.440 4.248 4.740 -0.088 0.000 0.248 544 N C -1.565 173.852 175.510 -0.155 0.000 1.110 544 N CA 0.783 53.782 53.050 -0.085 0.000 0.699 544 N CB -0.815 37.635 38.487 -0.062 0.000 1.040 544 N HN 0.045 8.419 8.380 -0.009 0.000 0.555 545 L N -1.915 119.193 121.223 -0.192 0.000 2.334 545 L HA 0.313 4.446 4.340 -0.345 0.000 0.277 545 L C -1.505 175.207 176.870 -0.262 0.000 1.075 545 L CA -2.650 52.010 54.840 -0.300 0.000 0.804 545 L CB 0.787 42.604 42.059 -0.404 0.000 1.174 545 L HN -0.447 7.579 8.230 -0.141 0.119 0.438 546 P HA 0.046 4.229 4.420 -0.396 0.000 0.271 546 P C 0.484 177.759 177.300 -0.043 0.000 1.220 546 P CA -0.393 62.590 63.100 -0.195 0.000 0.768 546 P CB 0.542 32.215 31.700 -0.043 0.000 0.848 547 F N 3.279 123.274 119.950 0.076 0.000 2.039 547 F HA -0.531 4.045 4.527 0.081 0.000 0.296 547 F C 1.353 177.216 175.800 0.106 0.000 1.119 547 F CA 2.997 61.046 58.000 0.081 0.000 1.211 547 F CB -1.094 37.939 39.000 0.054 0.000 0.956 547 F HN 0.170 7.980 8.300 -0.815 0.000 0.496 548 D N -2.262 118.312 120.400 0.289 0.000 2.242 548 D HA -0.326 4.400 4.640 0.144 0.000 0.190 548 D C 0.320 176.709 176.300 0.149 0.000 1.012 548 D CA 2.002 56.106 54.000 0.173 0.000 0.875 548 D CB -0.174 40.701 40.800 0.126 0.000 0.922 548 D HN -0.209 8.346 8.370 0.309 0.000 0.448 549 F N 0.271 120.238 119.950 0.028 0.000 2.374 549 F HA -0.273 4.238 4.527 -0.026 0.000 0.405 549 F C -0.210 175.586 175.800 -0.006 0.000 0.976 549 F CA 0.969 58.965 58.000 -0.006 0.000 1.037 549 F CB -0.137 38.857 39.000 -0.010 0.000 0.888 549 F HN -0.477 7.918 8.300 0.324 0.100 0.519 550 T N 3.811 118.195 114.554 -0.283 0.000 2.929 550 T HA 0.253 4.606 4.350 0.005 0.000 0.284 550 T C 0.979 175.470 174.700 -0.349 0.000 1.014 550 T CA -2.194 59.780 62.100 -0.210 0.000 1.051 550 T CB 2.470 71.177 68.868 -0.268 0.000 1.028 550 T HN -0.533 7.422 8.240 -0.476 0.000 0.485 551 W N 2.514 123.721 121.300 -0.156 0.000 2.275 551 W HA -0.542 4.007 4.660 -0.185 0.000 0.321 551 W C 0.493 176.871 176.519 -0.236 0.000 1.269 551 W CA 3.171 60.405 57.345 -0.186 0.000 1.274 551 W CB -1.875 27.495 29.460 -0.149 0.000 1.141 551 W HN 0.586 8.933 8.180 0.279 0.000 0.493 552 K N -0.940 118.573 120.400 -1.479 0.000 2.034 552 K HA -0.419 3.060 4.320 -1.402 0.000 0.214 552 K C 2.395 178.582 176.600 -0.689 0.000 1.051 552 K CA 3.067 58.545 56.287 -1.348 0.000 0.931 552 K CB -0.737 30.937 32.500 -1.377 0.000 0.715 552 K HN -0.030 6.846 8.250 -2.284 0.004 0.446 553 M N -1.309 117.867 119.600 -0.706 0.000 2.065 553 M HA -0.405 3.794 4.480 -0.468 0.000 0.259 553 M C 2.596 178.598 176.300 -0.498 0.000 1.071 553 M CA 3.773 58.666 55.300 -0.679 0.000 1.109 553 M CB -0.283 31.633 32.600 -1.140 0.000 1.313 553 M HN -0.277 7.467 8.290 -0.778 0.079 0.408 554 L N -1.580 119.307 121.223 -0.561 0.000 2.085 554 L HA -0.461 4.041 4.340 0.271 0.000 0.218 554 L C 1.834 178.569 176.870 -0.225 0.000 1.080 554 L CA 3.550 58.307 54.840 -0.138 0.000 0.776 554 L CB -0.436 41.560 42.059 -0.106 0.000 0.891 554 L HN -0.514 7.229 8.230 -0.811 0.000 0.437 555 K N -1.484 118.791 120.400 -0.209 0.000 1.975 555 K HA -0.368 3.849 4.320 -0.172 0.000 0.210 555 K C 1.667 178.246 176.600 -0.036 0.000 1.041 555 K CA 3.345 59.549 56.287 -0.138 0.000 0.942 555 K CB -0.179 32.254 32.500 -0.112 0.000 0.729 555 K HN -0.613 7.386 8.250 -0.255 0.098 0.439 556 D N -0.171 120.170 120.400 -0.099 0.000 2.137 556 D HA -0.446 4.162 4.640 -0.053 0.000 0.189 556 D C 1.972 178.296 176.300 0.040 0.000 0.998 556 D CA 3.720 57.684 54.000 -0.061 0.000 0.839 556 D CB -0.109 40.612 40.800 -0.133 0.000 0.962 556 D HN -0.114 8.144 8.370 -0.188 0.000 0.446 557 K N -1.093 119.346 120.400 0.065 0.000 2.077 557 K HA -0.337 4.033 4.320 0.084 0.000 0.213 557 K C 2.666 179.418 176.600 0.252 0.000 1.051 557 K CA 2.460 58.850 56.287 0.173 0.000 0.929 557 K CB -0.521 32.159 32.500 0.301 0.000 0.715 557 K HN 0.010 8.148 8.250 -0.031 0.094 0.451 558 F N -3.590 116.401 119.950 0.068 0.000 2.367 558 F HA -0.045 4.578 4.527 0.160 0.000 0.298 558 F C 2.052 177.941 175.800 0.148 0.000 1.094 558 F CA 1.095 59.178 58.000 0.139 0.000 1.409 558 F CB -0.368 38.724 39.000 0.155 0.000 1.064 558 F HN -0.909 7.683 8.300 0.615 0.077 0.528 559 N N -0.503 118.339 118.700 0.236 0.000 2.322 559 N HA -0.365 4.640 4.740 0.157 -0.170 0.189 559 N C 0.611 176.192 175.510 0.118 0.000 1.012 559 N CA 2.897 56.027 53.050 0.133 0.000 0.880 559 N CB 0.009 38.510 38.487 0.023 0.000 0.967 559 N HN 0.242 8.486 8.380 0.206 0.258 0.439 560 E N -1.654 118.603 120.200 0.096 0.000 2.038 560 E HA -0.381 3.992 4.350 0.037 0.000 0.195 560 E C 1.702 178.336 176.600 0.057 0.000 1.000 560 E CA 2.355 58.786 56.400 0.050 0.000 0.803 560 E CB -0.053 29.656 29.700 0.015 0.000 0.750 560 E HN -0.582 7.789 8.360 0.107 0.053 0.448 561 C N -1.851 117.493 119.300 0.073 0.000 2.436 561 C HA -0.258 4.198 4.460 -0.006 0.000 0.277 561 C C 0.611 175.651 174.990 0.084 0.000 1.241 561 C CA 1.597 60.637 59.018 0.038 0.000 1.721 561 C CB 0.401 28.131 27.740 -0.017 0.000 2.043 561 C HN -0.309 7.974 8.230 0.089 0.000 0.472 562 G N -3.253 105.686 108.800 0.232 0.000 2.753 562 G HA2 0.280 4.349 3.960 0.182 0.000 0.303 562 G HA3 0.280 4.416 3.960 0.292 0.000 0.303 562 G C -3.335 171.784 174.900 0.366 0.000 1.242 562 G CA -0.899 44.368 45.100 0.278 0.000 0.810 562 G HN -0.908 7.592 8.290 0.350 0.000 0.515 563 H N 1.918 121.155 119.070 0.278 0.000 2.723 563 H HA 0.028 4.665 4.556 0.134 0.000 0.294 563 H C -0.886 174.519 175.328 0.128 0.000 1.079 563 H CA -0.941 55.213 56.048 0.177 0.000 1.411 563 H CB 0.731 30.567 29.762 0.125 0.000 1.439 563 H HN 0.103 8.656 8.280 0.456 0.000 0.474 564 V N 7.501 127.486 119.914 0.119 0.000 2.461 564 V HA -0.170 3.886 4.120 -0.353 -0.147 0.275 564 V C -0.810 175.359 176.094 0.125 0.000 1.047 564 V CA 0.932 63.190 62.300 -0.071 0.000 0.955 564 V CB 0.120 31.846 31.823 -0.162 0.000 0.988 564 V HN 0.481 8.637 8.190 -0.056 0.000 0.471 565 L N 5.271 126.529 121.223 0.059 0.000 2.286 565 L HA 0.100 4.565 4.340 0.208 0.000 0.203 565 L C 0.250 177.202 176.870 0.136 0.000 1.068 565 L CA 0.674 55.590 54.840 0.126 0.000 0.811 565 L CB 1.039 43.145 42.059 0.079 0.000 0.989 565 L HN 0.260 8.429 8.230 -0.101 0.000 0.467 566 Y N -1.259 118.988 120.300 -0.090 0.000 2.545 566 Y HA 0.087 4.608 4.550 -0.049 0.000 0.348 566 Y C -2.691 173.133 175.900 -0.126 0.000 1.002 566 Y CA -0.877 57.173 58.100 -0.084 0.000 1.039 566 Y CB 3.713 42.127 38.460 -0.076 0.000 1.271 566 Y HN -0.922 7.366 8.280 0.013 0.000 0.467 567 A N 5.130 127.401 122.820 -0.916 0.000 2.522 567 A HA 0.387 4.462 4.320 -0.775 -0.220 0.290 567 A C -2.536 174.634 177.584 -0.689 0.000 1.047 567 A CA -0.132 51.466 52.037 -0.733 0.000 0.935 567 A CB 1.974 20.778 19.000 -0.326 0.000 1.451 567 A HN 0.072 7.592 8.150 -1.051 0.000 0.398 568 D N 2.329 122.296 120.400 -0.721 0.000 2.596 568 D HA 0.208 4.739 4.640 -0.182 0.000 0.234 568 D C -1.603 174.589 176.300 -0.181 0.000 1.181 568 D CA -1.261 52.533 54.000 -0.342 0.000 0.856 568 D CB 4.021 44.675 40.800 -0.243 0.000 1.498 568 D HN -0.208 7.689 8.370 -0.789 0.000 0.446 569 I N 2.523 123.067 120.570 -0.044 0.000 2.347 569 I HA 0.137 4.405 4.170 -0.051 -0.128 0.283 569 I C -0.419 175.710 176.117 0.019 0.000 1.058 569 I CA -1.882 59.417 61.300 -0.000 0.000 1.202 569 I CB -0.710 37.344 38.000 0.089 0.000 1.386 569 I HN 0.163 8.367 8.210 -0.009 0.000 0.475 570 K N 5.989 126.392 120.400 0.004 0.000 2.504 570 K HA -0.208 4.149 4.320 0.062 0.000 0.278 570 K C -0.921 175.725 176.600 0.076 0.000 1.025 570 K CA 0.924 57.247 56.287 0.060 0.000 1.093 570 K CB -0.129 32.440 32.500 0.114 0.000 0.873 570 K HN -0.262 7.953 8.250 -0.058 0.000 0.483 571 M N 3.091 122.733 119.600 0.071 0.000 2.537 571 M HA 0.145 4.674 4.480 0.082 0.000 0.324 571 M C -0.965 175.375 176.300 0.066 0.000 1.187 571 M CA -0.575 54.767 55.300 0.070 0.000 0.993 571 M CB 3.029 35.662 32.600 0.055 0.000 1.666 571 M HN 0.122 8.450 8.290 0.064 0.000 0.461 572 E N 1.220 121.459 120.200 0.064 0.000 2.275 572 E HA 0.230 4.610 4.350 0.050 0.000 0.270 572 E C -0.570 176.056 176.600 0.043 0.000 0.882 572 E CA -0.945 55.488 56.400 0.055 0.000 0.758 572 E CB 3.266 33.003 29.700 0.062 0.000 1.195 572 E HN 0.530 8.818 8.360 0.069 0.113 0.419 573 N N 6.425 125.145 118.700 0.033 0.000 2.714 573 N HA -0.358 4.394 4.740 0.020 0.000 0.250 573 N C -0.210 175.312 175.510 0.020 0.000 1.117 573 N CA 0.668 53.732 53.050 0.024 0.000 0.719 573 N CB -0.475 38.027 38.487 0.024 0.000 1.081 573 N HN 0.946 9.345 8.380 0.033 0.000 0.557 574 G N -5.770 103.043 108.800 0.022 0.000 2.225 574 G HA2 -0.375 3.596 3.960 0.017 0.000 0.254 574 G HA3 -0.375 3.591 3.960 0.010 0.000 0.254 574 G C -1.500 173.411 174.900 0.018 0.000 0.988 574 G CA 0.159 45.269 45.100 0.017 0.000 0.625 574 G HN 0.123 8.392 8.290 0.027 0.038 0.527 575 K N 1.230 121.646 120.400 0.026 0.000 2.221 575 K HA 0.311 4.638 4.320 0.012 0.000 0.258 575 K C -0.569 176.073 176.600 0.071 0.000 0.944 575 K CA -1.481 54.823 56.287 0.029 0.000 0.823 575 K CB 1.752 34.260 32.500 0.014 0.000 1.113 575 K HN -0.102 7.962 8.250 0.030 0.204 0.431 576 S N 4.726 120.486 115.700 0.100 0.000 2.579 576 S HA -0.136 4.406 4.470 0.119 0.000 0.275 576 S C 0.388 175.106 174.600 0.196 0.000 1.345 576 S CA 1.027 59.319 58.200 0.152 0.000 1.031 576 S CB 0.436 63.756 63.200 0.200 0.000 0.892 576 S HN 0.451 8.807 8.310 0.076 0.000 0.529 577 K N 1.269 121.764 120.400 0.158 0.000 3.084 577 K HA 0.171 4.595 4.320 0.172 0.000 0.210 577 K C -0.289 176.365 176.600 0.091 0.000 1.137 577 K CA -1.331 55.039 56.287 0.138 0.000 1.010 577 K CB -0.061 32.507 32.500 0.114 0.000 0.806 577 K HN 0.069 8.399 8.250 0.134 0.000 0.460 578 G N 1.097 109.940 108.800 0.073 0.000 2.424 578 G HA2 -0.334 3.624 3.960 -0.012 0.000 0.294 578 G HA3 -0.334 3.742 3.960 -0.087 -0.169 0.294 578 G C -1.141 173.755 174.900 -0.007 0.000 0.939 578 G CA 1.260 46.350 45.100 -0.016 0.000 1.143 578 G HN 0.404 8.778 8.290 0.141 0.000 0.507 579 C N -3.577 115.738 119.300 0.026 0.000 2.888 579 C HA 1.056 5.711 4.460 0.009 -0.190 0.308 579 C C -1.574 173.337 174.990 -0.132 0.000 1.213 579 C CA -3.360 55.674 59.018 0.026 0.000 1.461 579 C CB 2.671 30.546 27.740 0.224 0.000 1.934 579 C HN -0.408 7.852 8.230 0.046 -0.002 0.474 580 G N -0.457 108.072 108.800 -0.452 0.000 2.488 580 G HA2 0.549 4.256 3.960 -0.443 0.000 0.301 580 G HA3 0.549 4.382 3.960 -0.350 -0.082 0.301 580 G C -2.953 171.391 174.900 -0.927 0.000 1.339 580 G CA 0.426 45.193 45.100 -0.555 0.000 0.803 580 G HN -0.148 7.806 8.290 -0.560 0.000 0.482 581 V N -6.112 113.444 119.914 -0.598 0.000 3.102 581 V HA 0.837 4.794 4.120 -0.469 -0.118 0.312 581 V C -2.398 173.489 176.094 -0.345 0.000 1.135 581 V CA -3.395 58.649 62.300 -0.427 0.000 1.022 581 V CB 3.617 35.343 31.823 -0.162 0.000 1.056 581 V HN -0.276 7.634 8.190 -0.467 0.000 0.436 582 V N -0.134 119.661 119.914 -0.198 0.000 2.711 582 V HA 0.416 4.529 4.120 -0.352 -0.204 0.304 582 V C -1.286 174.725 176.094 -0.138 0.000 1.097 582 V CA -1.358 60.775 62.300 -0.278 0.000 0.906 582 V CB 3.775 35.327 31.823 -0.451 0.000 1.015 582 V HN -0.195 7.955 8.190 -0.066 0.000 0.427 583 K N 5.308 125.599 120.400 -0.181 0.000 2.203 583 K HA 0.460 4.846 4.320 0.110 0.000 0.251 583 K C -1.019 175.406 176.600 -0.292 0.000 0.944 583 K CA -1.392 54.861 56.287 -0.056 0.000 0.829 583 K CB 2.882 35.431 32.500 0.082 0.000 1.125 583 K HN -0.234 7.907 8.250 -0.181 0.000 0.430 584 F N 0.224 120.247 119.950 0.121 0.000 2.639 584 F HA 0.762 5.553 4.527 0.152 -0.173 0.339 584 F C 0.923 176.766 175.800 0.072 0.000 1.071 584 F CA -1.696 56.376 58.000 0.119 0.000 0.994 584 F CB 3.547 42.618 39.000 0.118 0.000 1.341 584 F HN -0.331 8.185 8.300 0.361 0.000 0.498 585 E N -0.228 120.128 120.200 0.260 0.000 2.076 585 E HA -0.140 4.245 4.350 0.058 0.000 0.190 585 E C 0.036 176.700 176.600 0.107 0.000 0.979 585 E CA 2.633 59.096 56.400 0.106 0.000 0.807 585 E CB 0.806 30.522 29.700 0.026 0.000 0.761 585 E HN 0.466 9.037 8.360 0.351 0.000 0.454 586 S N -4.123 111.655 115.700 0.130 0.000 2.638 586 S HA 0.428 4.937 4.470 0.063 0.000 0.298 586 S C -1.509 173.138 174.600 0.079 0.000 1.111 586 S CA -2.616 55.631 58.200 0.079 0.000 1.027 586 S CB 1.816 65.044 63.200 0.047 0.000 1.064 586 S HN -0.543 7.873 8.310 0.176 0.000 0.525 587 P HA -0.019 4.444 4.420 0.072 0.000 0.219 587 P C 0.957 178.259 177.300 0.004 0.000 1.150 587 P CA 1.982 65.109 63.100 0.044 0.000 0.814 587 P CB 0.369 32.090 31.700 0.036 0.000 0.787 588 E N -1.196 118.996 120.200 -0.014 0.000 2.106 588 E HA -0.255 4.226 4.350 -0.035 -0.152 0.192 588 E C 2.078 178.614 176.600 -0.107 0.000 0.984 588 E CA 2.763 59.137 56.400 -0.043 0.000 0.806 588 E CB -1.482 28.200 29.700 -0.030 0.000 0.750 588 E HN 0.537 8.897 8.360 0.000 0.000 0.458 589 V N 0.153 119.981 119.914 -0.145 0.000 2.427 589 V HA -0.340 3.604 4.120 -0.294 0.000 0.248 589 V C 1.808 177.496 176.094 -0.677 0.000 1.051 589 V CA 3.730 65.822 62.300 -0.347 0.000 1.048 589 V CB -0.329 31.328 31.823 -0.276 0.000 0.666 589 V HN -0.240 7.893 8.190 -0.075 0.012 0.456 590 A N 0.061 122.643 122.820 -0.397 0.000 1.865 590 A HA -0.372 3.723 4.320 -0.375 0.000 0.217 590 A C 1.703 179.211 177.584 -0.127 0.000 1.191 590 A CA 3.438 55.355 52.037 -0.198 0.000 0.623 590 A CB -0.780 18.308 19.000 0.147 0.000 0.826 590 A HN -0.616 7.332 8.150 -0.164 0.103 0.444 591 E N -2.893 117.260 120.200 -0.079 0.000 2.208 591 E HA -0.320 4.033 4.350 0.004 0.000 0.193 591 E C 1.817 178.368 176.600 -0.081 0.000 0.988 591 E CA 1.953 58.330 56.400 -0.040 0.000 0.828 591 E CB -0.258 29.431 29.700 -0.018 0.000 0.763 591 E HN -0.670 7.648 8.360 -0.071 0.000 0.478 592 R N 0.115 120.527 120.500 -0.146 0.000 2.073 592 R HA -0.301 3.980 4.340 -0.097 0.000 0.234 592 R C 2.091 178.298 176.300 -0.154 0.000 1.134 592 R CA 2.987 59.000 56.100 -0.144 0.000 0.952 592 R CB -0.146 30.052 30.300 -0.170 0.000 0.850 592 R HN -0.180 7.869 8.270 -0.181 0.112 0.433 593 A N -1.975 120.708 122.820 -0.228 0.000 1.972 593 A HA -0.205 4.006 4.320 -0.180 0.000 0.219 593 A C 2.098 179.631 177.584 -0.085 0.000 1.169 593 A CA 2.783 54.720 52.037 -0.167 0.000 0.635 593 A CB -1.046 17.897 19.000 -0.096 0.000 0.810 593 A HN -0.069 7.867 8.150 -0.357 0.000 0.446 594 C N -5.206 114.078 119.300 -0.026 0.000 2.432 594 C HA -0.301 4.187 4.460 0.048 0.000 0.282 594 C C 0.880 175.859 174.990 -0.018 0.000 1.388 594 C CA 3.089 62.117 59.018 0.016 0.000 1.777 594 C CB -0.231 27.536 27.740 0.046 0.000 1.882 594 C HN -0.405 7.669 8.230 -0.042 0.131 0.520 595 R N -2.393 118.080 120.500 -0.044 0.000 2.128 595 R HA -0.092 4.230 4.340 -0.030 0.000 0.211 595 R C 1.177 177.442 176.300 -0.058 0.000 1.067 595 R CA 1.985 58.059 56.100 -0.043 0.000 1.010 595 R CB 0.573 30.847 30.300 -0.043 0.000 0.922 595 R HN -0.436 7.622 8.270 -0.060 0.175 0.457 596 M N -2.392 117.158 119.600 -0.083 0.000 2.191 596 M HA -0.214 4.222 4.480 -0.073 0.000 0.262 596 M C 1.516 177.744 176.300 -0.120 0.000 1.083 596 M CA 2.518 57.762 55.300 -0.095 0.000 1.154 596 M CB 0.587 33.123 32.600 -0.106 0.000 1.344 596 M HN -0.538 7.695 8.290 -0.094 0.000 0.431 597 M N -2.611 116.882 119.600 -0.180 0.000 2.066 597 M HA -0.183 4.147 4.480 -0.250 0.000 0.259 597 M C 0.702 176.928 176.300 -0.122 0.000 1.074 597 M CA 0.095 55.252 55.300 -0.239 0.000 1.114 597 M CB -0.946 31.380 32.600 -0.457 0.000 1.306 597 M HN -0.072 7.998 8.290 -0.188 0.108 0.411 598 N N -0.744 117.914 118.700 -0.070 0.000 2.236 598 N HA -0.474 4.257 4.740 -0.015 0.000 0.274 598 N C 0.960 176.449 175.510 -0.036 0.000 1.339 598 N CA 1.983 55.016 53.050 -0.029 0.000 0.845 598 N CB -0.381 38.104 38.487 -0.004 0.000 1.091 598 N HN -0.745 7.594 8.380 -0.068 0.000 0.489 599 G N 3.769 112.550 108.800 -0.033 0.000 2.175 599 G HA2 -0.291 3.654 3.960 -0.025 0.000 0.182 599 G HA3 -0.291 3.651 3.960 -0.030 0.000 0.182 599 G C -1.124 173.754 174.900 -0.036 0.000 1.003 599 G CA -0.186 44.896 45.100 -0.031 0.000 0.666 599 G HN -0.136 8.135 8.290 -0.030 0.000 0.506 600 M N -1.070 118.503 119.600 -0.045 0.000 2.080 600 M HA 0.237 4.696 4.480 -0.035 0.000 0.350 600 M C -1.254 175.024 176.300 -0.038 0.000 1.173 600 M CA -0.419 54.856 55.300 -0.042 0.000 1.052 600 M CB 0.940 33.509 32.600 -0.053 0.000 1.577 600 M HN -0.575 7.685 8.290 -0.051 0.000 0.455 601 K N 5.913 126.296 120.400 -0.028 0.000 2.262 601 K HA 0.005 4.433 4.320 -0.039 -0.133 0.288 601 K C -0.377 176.212 176.600 -0.017 0.000 1.090 601 K CA -0.535 55.735 56.287 -0.028 0.000 0.918 601 K CB -0.352 32.135 32.500 -0.022 0.000 1.139 601 K HN 0.397 8.632 8.250 -0.024 0.000 0.462 602 L N 5.661 126.870 121.223 -0.024 0.000 2.385 602 L HA -0.027 4.334 4.340 0.036 0.000 0.285 602 L C 0.334 177.211 176.870 0.010 0.000 1.125 602 L CA 0.412 55.259 54.840 0.011 0.000 0.890 602 L CB -1.247 40.817 42.059 0.009 0.000 1.251 602 L HN 0.382 8.581 8.230 -0.051 0.000 0.445 603 S N 2.599 118.310 115.700 0.018 0.000 3.586 603 S HA -0.309 4.170 4.470 0.016 0.000 0.309 603 S C -0.200 174.399 174.600 -0.001 0.000 1.195 603 S CA 0.685 58.893 58.200 0.014 0.000 0.895 603 S CB -0.824 62.392 63.200 0.026 0.000 0.983 603 S HN 0.675 8.997 8.310 0.021 0.000 0.563 604 G N -3.062 105.733 108.800 -0.009 0.000 2.131 604 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.201 604 G HA3 -0.303 3.650 3.960 -0.011 0.000 0.201 604 G C -1.551 173.331 174.900 -0.029 0.000 1.000 604 G CA 0.155 45.245 45.100 -0.015 0.000 0.680 604 G HN -0.406 7.851 8.290 -0.008 0.029 0.514 605 R N -1.040 119.435 120.500 -0.041 0.000 2.435 605 R HA 0.209 4.514 4.340 -0.058 0.000 0.308 605 R C -1.647 174.614 176.300 -0.065 0.000 0.975 605 R CA -1.568 54.494 56.100 -0.063 0.000 0.867 605 R CB 1.726 31.969 30.300 -0.095 0.000 1.171 605 R HN -0.205 8.011 8.270 -0.034 0.034 0.470 606 E N 5.138 125.305 120.200 -0.054 0.000 2.354 606 E HA -0.109 4.213 4.350 -0.047 0.000 0.269 606 E C -1.075 175.491 176.600 -0.057 0.000 1.036 606 E CA -0.185 56.186 56.400 -0.048 0.000 0.876 606 E CB 1.268 30.948 29.700 -0.034 0.000 1.009 606 E HN 0.284 8.615 8.360 -0.048 0.000 0.416 607 I N -2.973 117.566 120.570 -0.052 0.000 2.785 607 I HA 0.432 4.709 4.170 -0.047 -0.135 0.302 607 I C -1.753 174.357 176.117 -0.011 0.000 1.069 607 I CA -2.313 58.959 61.300 -0.046 0.000 1.045 607 I CB 3.718 41.672 38.000 -0.076 0.000 1.236 607 I HN -0.421 7.761 8.210 -0.047 0.000 0.429 608 D N 3.779 124.189 120.400 0.016 0.000 2.472 608 D HA 0.362 5.232 4.640 0.023 -0.216 0.234 608 D C -0.907 175.441 176.300 0.081 0.000 1.088 608 D CA -0.658 53.364 54.000 0.037 0.000 0.882 608 D CB 1.427 42.247 40.800 0.034 0.000 1.037 608 D HN -0.259 8.122 8.370 0.018 0.000 0.520 609 V N 3.007 122.970 119.914 0.082 0.000 2.364 609 V HA 0.456 4.914 4.120 0.182 -0.229 0.272 609 V C -0.288 175.877 176.094 0.119 0.000 1.036 609 V CA -0.753 61.628 62.300 0.136 0.000 0.880 609 V CB -0.247 31.663 31.823 0.145 0.000 0.991 609 V HN 0.197 8.579 8.190 0.050 -0.162 0.460 610 R N 5.463 126.052 120.500 0.149 0.000 2.905 610 R HA 0.340 4.734 4.340 0.090 0.000 0.260 610 R C -1.883 174.505 176.300 0.148 0.000 1.086 610 R CA -2.592 53.578 56.100 0.117 0.000 0.978 610 R CB 3.764 34.115 30.300 0.084 0.000 1.215 610 R HN 0.090 8.477 8.270 0.195 0.000 0.480 611 I N 0.089 120.726 120.570 0.111 0.000 2.471 611 I HA -0.187 4.074 4.170 0.152 0.000 0.286 611 I C -0.478 175.713 176.117 0.122 0.000 1.079 611 I CA 0.169 61.541 61.300 0.120 0.000 1.398 611 I CB -0.463 37.587 38.000 0.083 0.000 1.403 611 I HN 0.249 8.508 8.210 0.082 0.000 0.530 612 D N 9.424 129.919 120.400 0.159 0.000 2.473 612 D HA 0.085 4.786 4.640 0.103 0.000 0.226 612 D C -0.968 175.400 176.300 0.114 0.000 1.089 612 D CA -1.459 52.630 54.000 0.149 0.000 0.883 612 D CB 0.639 41.594 40.800 0.258 0.000 1.029 612 D HN -0.184 8.296 8.370 0.184 0.000 0.517 613 R N 4.105 124.650 120.500 0.073 0.000 2.637 613 R HA 0.032 4.412 4.340 0.067 0.000 0.269 613 R C -0.113 176.218 176.300 0.052 0.000 1.089 613 R CA -1.062 55.074 56.100 0.059 0.000 1.177 613 R CB 0.717 31.040 30.300 0.040 0.000 1.091 613 R HN -0.022 8.283 8.270 0.059 0.000 0.540 614 N N -1.958 116.769 118.700 0.045 0.000 2.702 614 N HA -0.344 4.417 4.740 0.035 0.000 0.255 614 N C -0.101 175.437 175.510 0.046 0.000 0.983 614 N CA 1.137 54.209 53.050 0.037 0.000 0.768 614 N CB -1.656 36.845 38.487 0.024 0.000 0.918 614 N HN 0.547 8.953 8.380 0.044 0.000 0.540 615 A N -0.770 122.091 122.820 0.067 0.000 1.855 615 A HA -0.221 4.158 4.320 0.098 0.000 0.215 615 A C -0.336 177.288 177.584 0.066 0.000 1.191 615 A CA 1.561 53.653 52.037 0.092 0.000 0.613 615 A CB 0.329 19.408 19.000 0.132 0.000 0.829 615 A HN 0.338 8.530 8.150 0.071 0.001 0.442 616 S N -2.959 112.767 115.700 0.043 0.000 2.689 616 S HA 0.134 4.616 4.470 0.020 0.000 0.306 616 S C -0.794 173.812 174.600 0.011 0.000 1.104 616 S CA -0.936 57.275 58.200 0.018 0.000 0.973 616 S CB 2.495 65.690 63.200 -0.008 0.000 1.121 616 S HN -0.541 7.796 8.310 0.045 0.000 0.523 617 G N -0.238 108.562 108.800 0.001 0.000 2.403 617 G HA2 -0.080 3.877 3.960 -0.005 0.000 0.393 617 G HA3 -0.080 3.882 3.960 0.004 0.000 0.393 617 G C -1.660 173.240 174.900 0.000 0.000 1.106 617 G CA -0.750 44.350 45.100 -0.000 0.000 1.305 617 G HN 0.091 8.378 8.290 -0.005 0.000 0.628 618 P HA 0.059 4.479 4.420 -0.000 0.000 0.219 618 P C -0.283 177.016 177.300 -0.002 0.000 1.150 618 P CA 0.514 63.613 63.100 -0.003 0.000 0.814 618 P CB 0.609 32.305 31.700 -0.006 0.000 0.787 619 S N -0.210 115.488 115.700 -0.003 0.000 2.669 619 S HA 0.171 4.640 4.470 -0.001 0.000 0.315 619 S C -0.638 173.962 174.600 -0.001 0.000 1.106 619 S CA -0.629 57.569 58.200 -0.002 0.000 1.107 619 S CB 0.158 63.356 63.200 -0.004 0.000 0.990 619 S HN -0.366 7.921 8.310 -0.004 0.021 0.471 620 S N 6.305 122.006 115.700 0.001 0.000 2.665 620 S HA 0.154 4.625 4.470 0.002 0.000 0.230 620 S C 0.506 175.107 174.600 0.002 0.000 1.326 620 S CA -0.354 57.847 58.200 0.002 0.000 1.055 620 S CB -0.236 62.966 63.200 0.004 0.000 1.178 620 S HN 0.523 8.833 8.310 0.001 0.000 0.489 621 G N 0.000 108.801 108.800 0.001 0.000 5.446 621 G HA2 0.000 nan 3.960 nan 0.000 0.244 621 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 621 G CA 0.000 45.100 45.100 0.001 0.000 0.502 621 G HN 0.000 8.290 8.290 0.000 0.000 0.925