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 1sse_1_B DATA FIRST_RESID 565 DATA SEQUENCE NGSSLQNADK INNGNDNDND NDVVPSKEGS LLRCSEIWDR ITTHPKYSDI DATA SEQUENCE DVDGLCSELM AKAKCSERGV VINAEDVQLA LNKHMN 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 565 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 565 N C 0.000 175.509 175.510 -0.001 0.000 1.280 565 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 565 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 566 G N 1.406 110.205 108.800 -0.001 0.000 2.473 566 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.298 566 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.298 566 G C -0.270 174.630 174.900 -0.001 0.000 1.575 566 G CA 0.545 45.644 45.100 -0.001 0.000 0.846 566 G HN -0.506 7.784 8.290 -0.001 0.000 0.585 567 S N 0.326 116.025 115.700 -0.001 0.000 2.507 567 S HA -0.190 4.279 4.470 -0.001 0.000 0.235 567 S C 1.517 176.116 174.600 -0.001 0.000 0.988 567 S CA 0.686 58.886 58.200 -0.001 0.000 0.944 567 S CB 0.281 63.480 63.200 -0.001 0.000 0.762 567 S HN 0.399 8.709 8.310 -0.001 0.000 0.526 568 S N 0.151 115.850 115.700 -0.001 0.000 1.706 568 S HA -0.328 4.141 4.470 -0.001 0.000 0.229 568 S C 0.205 174.805 174.600 -0.001 0.000 0.861 568 S CA 2.574 60.773 58.200 -0.001 0.000 1.488 568 S CB -1.158 62.041 63.200 -0.001 0.000 1.943 568 S HN -0.092 8.156 8.310 -0.001 0.062 0.533 569 L N 1.364 122.587 121.223 -0.001 0.000 2.737 569 L HA -0.059 4.280 4.340 -0.001 0.000 0.246 569 L C 0.171 177.040 176.870 -0.001 0.000 1.153 569 L CA 0.104 54.943 54.840 -0.001 0.000 0.920 569 L CB -0.164 41.895 42.059 -0.001 0.000 1.090 569 L HN 0.154 8.278 8.230 -0.001 0.106 0.430 570 Q N 0.561 120.361 119.800 -0.001 0.000 2.546 570 Q HA -0.249 4.090 4.340 -0.001 0.000 0.237 570 Q C -0.649 175.351 176.000 -0.001 0.000 1.333 570 Q CA -0.046 55.757 55.803 -0.001 0.000 0.877 570 Q CB -1.659 27.078 28.738 -0.001 0.000 1.629 570 Q HN -0.092 8.029 8.270 -0.001 0.148 0.549 571 N N 4.967 123.666 118.700 -0.001 0.000 2.406 571 N HA -0.172 4.567 4.740 -0.001 0.000 0.265 571 N C -0.690 174.820 175.510 -0.001 0.000 1.203 571 N CA 0.894 53.944 53.050 -0.001 0.000 0.945 571 N CB -0.013 38.474 38.487 -0.001 0.000 1.165 571 N HN 0.226 8.584 8.380 -0.001 0.021 0.485 572 A N 3.693 126.512 122.820 -0.001 0.000 2.552 572 A HA 0.308 4.627 4.320 -0.001 0.000 0.308 572 A C -1.989 175.594 177.584 -0.001 0.000 1.114 572 A CA -0.206 51.831 52.037 -0.001 0.000 0.610 572 A CB 1.893 20.892 19.000 -0.001 0.000 1.402 572 A HN 0.185 8.334 8.150 -0.001 0.000 0.563 573 D N -1.478 118.921 120.400 -0.001 0.000 2.838 573 D HA 0.192 4.831 4.640 -0.002 0.000 0.334 573 D C -1.155 175.144 176.300 -0.002 0.000 1.315 573 D CA -0.545 53.454 54.000 -0.002 0.000 0.917 573 D CB 1.966 42.764 40.800 -0.002 0.000 1.435 573 D HN -0.130 8.239 8.370 -0.001 0.000 0.517 574 K N 0.543 120.942 120.400 -0.002 0.000 2.350 574 K HA 0.164 4.483 4.320 -0.002 0.000 0.279 574 K C 0.997 177.596 176.600 -0.002 0.000 1.027 574 K CA 0.112 56.398 56.287 -0.002 0.000 0.969 574 K CB 0.368 32.867 32.500 -0.002 0.000 0.954 574 K HN 0.100 8.349 8.250 -0.002 0.000 0.474 575 I N -2.937 117.632 120.570 -0.001 0.000 3.684 575 I HA -0.086 4.083 4.170 -0.001 0.000 0.308 575 I C 0.284 176.400 176.117 -0.001 0.000 1.263 575 I CA 0.239 61.538 61.300 -0.001 0.000 1.174 575 I CB -0.411 37.588 38.000 -0.001 0.000 1.021 575 I HN 0.227 8.437 8.210 -0.001 0.000 0.451 576 N N 2.511 121.210 118.700 -0.002 0.000 2.051 576 N HA -0.249 4.490 4.740 -0.001 0.000 0.192 576 N C 0.989 176.498 175.510 -0.002 0.000 1.049 576 N CA 2.099 55.148 53.050 -0.002 0.000 0.845 576 N CB 0.144 38.630 38.487 -0.002 0.000 1.031 576 N HN -0.232 8.014 8.380 -0.002 0.133 0.425 577 N N -2.196 116.503 118.700 -0.002 0.000 2.678 577 N HA -0.296 4.443 4.740 -0.002 0.000 0.250 577 N C -1.165 174.344 175.510 -0.002 0.000 1.136 577 N CA 0.432 53.481 53.050 -0.002 0.000 0.757 577 N CB -0.897 37.589 38.487 -0.001 0.000 1.135 577 N HN 0.203 8.582 8.380 -0.002 0.000 0.565 578 G N -1.969 106.830 108.800 -0.002 0.000 2.508 578 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.301 578 G HA3 -0.067 3.944 3.960 -0.002 -0.052 0.301 578 G C -0.009 174.889 174.900 -0.002 0.000 0.965 578 G CA -0.217 44.882 45.100 -0.002 0.000 1.339 578 G HN -0.410 8.076 8.290 -0.002 -0.197 0.455 579 N N 5.114 123.813 118.700 -0.002 0.000 2.132 579 N HA -0.180 4.559 4.740 -0.002 0.000 0.187 579 N C -0.142 175.367 175.510 -0.002 0.000 1.038 579 N CA 1.222 54.271 53.050 -0.002 0.000 0.846 579 N CB 0.313 38.799 38.487 -0.002 0.000 1.012 579 N HN -0.121 8.258 8.380 -0.002 0.000 0.429 580 D N -3.450 116.949 120.400 -0.002 0.000 2.927 580 D HA -0.189 4.451 4.640 -0.001 0.000 0.236 580 D C -0.917 175.382 176.300 -0.002 0.000 1.163 580 D CA 0.506 54.505 54.000 -0.002 0.000 0.801 580 D CB -1.159 39.640 40.800 -0.002 0.000 0.975 580 D HN 0.168 8.537 8.370 -0.001 0.000 0.413 581 N N -1.020 117.679 118.700 -0.002 0.000 3.193 581 N HA -0.224 4.515 4.740 -0.002 0.000 0.312 581 N C -1.132 174.377 175.510 -0.001 0.000 1.261 581 N CA -0.166 52.883 53.050 -0.002 0.000 1.208 581 N CB -0.315 38.171 38.487 -0.001 0.000 1.471 581 N HN 0.059 8.438 8.380 -0.001 0.000 0.548 582 D N 2.198 122.597 120.400 -0.002 0.000 2.382 582 D HA 0.015 4.654 4.640 -0.001 0.000 0.245 582 D C -0.119 176.180 176.300 -0.001 0.000 1.120 582 D CA 0.773 54.772 54.000 -0.001 0.000 0.890 582 D CB 0.607 41.406 40.800 -0.002 0.000 1.201 582 D HN -0.095 8.204 8.370 -0.002 0.069 0.433 583 N N 1.149 119.849 118.700 -0.001 0.000 2.285 583 N HA -0.113 4.626 4.740 -0.001 0.000 0.262 583 N C 0.028 175.537 175.510 -0.001 0.000 1.299 583 N CA -0.178 52.871 53.050 -0.001 0.000 0.930 583 N CB 0.805 39.292 38.487 -0.001 0.000 1.157 583 N HN 0.020 8.399 8.380 -0.001 0.000 0.532 584 D N -0.467 119.932 120.400 -0.001 0.000 2.540 584 D HA -0.157 4.482 4.640 -0.002 0.000 0.237 584 D C -0.672 175.628 176.300 -0.001 0.000 1.181 584 D CA 0.473 54.472 54.000 -0.002 0.000 1.119 584 D CB -1.030 39.769 40.800 -0.001 0.000 1.119 584 D HN 0.305 8.675 8.370 -0.001 0.000 0.498 585 N N 5.844 124.543 118.700 -0.001 0.000 3.103 585 N HA -0.125 4.615 4.740 -0.001 0.000 0.305 585 N C -1.519 173.990 175.510 -0.001 0.000 1.232 585 N CA 0.058 53.107 53.050 -0.001 0.000 1.190 585 N CB -0.184 38.303 38.487 -0.001 0.000 1.461 585 N HN -0.030 8.322 8.380 -0.001 0.028 0.538 586 D N 1.874 122.274 120.400 -0.001 0.000 2.359 586 D HA -0.013 4.626 4.640 -0.001 0.000 0.250 586 D C -0.764 175.535 176.300 -0.000 0.000 1.264 586 D CA -0.040 53.959 54.000 -0.001 0.000 0.911 586 D CB -0.035 40.764 40.800 -0.001 0.000 1.056 586 D HN -0.243 8.160 8.370 -0.001 -0.033 0.499 587 V N 0.479 120.393 119.914 -0.000 0.000 2.655 587 V HA 0.270 4.390 4.120 0.000 0.000 0.301 587 V C -0.719 175.375 176.094 -0.000 0.000 1.082 587 V CA -0.911 61.389 62.300 -0.000 0.000 0.899 587 V CB 2.286 34.109 31.823 -0.000 0.000 1.014 587 V HN -0.530 7.660 8.190 -0.001 0.000 0.429 588 V N 2.222 122.137 119.914 0.000 0.000 6.029 588 V HA -0.236 3.885 4.120 0.001 0.000 0.242 588 V C -0.939 175.154 176.094 -0.000 0.000 0.637 588 V CA 0.434 62.734 62.300 0.000 0.000 0.603 588 V CB -1.369 30.454 31.823 0.000 0.000 0.423 588 V HN 0.391 8.581 8.190 0.001 0.000 0.520 589 P HA 0.119 4.538 4.420 -0.001 0.000 0.272 589 P C -0.748 176.551 177.300 -0.001 0.000 1.254 589 P CA -0.200 62.900 63.100 -0.001 0.000 0.795 589 P CB 0.853 32.552 31.700 -0.001 0.000 1.022 590 S N -1.301 114.398 115.700 -0.002 0.000 2.885 590 S HA 0.036 4.506 4.470 -0.001 0.000 0.238 590 S C -1.494 173.104 174.600 -0.002 0.000 0.766 590 S CA 0.086 58.285 58.200 -0.001 0.000 1.089 590 S CB -0.356 62.843 63.200 -0.001 0.000 1.396 590 S HN 0.255 8.564 8.310 -0.002 0.000 0.509 591 K N 0.710 121.108 120.400 -0.003 0.000 2.209 591 K HA 0.145 4.462 4.320 -0.004 0.000 0.238 591 K C -0.912 175.685 176.600 -0.004 0.000 1.028 591 K CA -1.111 55.173 56.287 -0.004 0.000 0.935 591 K CB 0.568 33.065 32.500 -0.005 0.000 1.162 591 K HN -0.669 7.579 8.250 -0.003 0.000 0.485 592 E N 0.062 120.259 120.200 -0.006 0.000 2.299 592 E HA -0.120 4.227 4.350 -0.004 0.000 0.272 592 E C -0.516 176.080 176.600 -0.006 0.000 1.043 592 E CA 0.491 56.888 56.400 -0.006 0.000 0.895 592 E CB -0.498 29.198 29.700 -0.007 0.000 1.011 592 E HN 0.163 8.520 8.360 -0.007 0.000 0.432 593 G N 3.846 112.644 108.800 -0.004 0.000 1.843 593 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.278 593 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.278 593 G C -1.473 173.427 174.900 -0.000 0.000 1.708 593 G CA 0.056 45.154 45.100 -0.003 0.000 0.918 593 G HN 0.009 8.298 8.290 -0.003 0.000 0.661 594 S N 1.733 117.434 115.700 0.002 0.000 2.632 594 S HA 0.062 4.535 4.470 0.005 0.000 0.267 594 S C -0.766 173.838 174.600 0.007 0.000 1.276 594 S CA -0.396 57.807 58.200 0.005 0.000 0.998 594 S CB 1.501 64.705 63.200 0.007 0.000 0.953 594 S HN -0.159 8.151 8.310 0.001 0.000 0.547 595 L N 2.843 124.071 121.223 0.009 0.000 2.260 595 L HA 0.084 4.430 4.340 0.010 0.000 0.289 595 L C -1.222 175.658 176.870 0.015 0.000 1.057 595 L CA -0.195 54.652 54.840 0.011 0.000 0.811 595 L CB 0.425 42.490 42.059 0.010 0.000 1.184 595 L HN 0.035 8.270 8.230 0.009 0.000 0.429 596 L N 5.485 126.719 121.223 0.019 0.000 2.327 596 L HA 0.583 4.939 4.340 0.026 0.000 0.258 596 L C -1.637 175.250 176.870 0.029 0.000 1.024 596 L CA -1.657 53.199 54.840 0.026 0.000 0.825 596 L CB 2.378 44.456 42.059 0.031 0.000 1.386 596 L HN 0.101 8.341 8.230 0.017 0.000 0.417 597 R N -1.814 118.707 120.500 0.035 0.000 2.936 597 R HA 0.627 5.107 4.340 0.029 -0.122 0.218 597 R C 1.561 177.889 176.300 0.046 0.000 1.528 597 R CA -0.947 55.174 56.100 0.034 0.000 1.005 597 R CB 0.851 31.168 30.300 0.029 0.000 2.099 597 R HN 0.052 8.345 8.270 0.039 0.000 0.527 598 C N -1.085 118.241 119.300 0.043 0.000 8.427 598 C HA -0.107 4.388 4.460 0.058 0.000 0.275 598 C C 2.405 177.447 174.990 0.087 0.000 1.177 598 C CA 1.986 61.037 59.018 0.055 0.000 2.050 598 C CB -1.244 26.517 27.740 0.034 0.000 1.679 598 C HN 0.472 8.722 8.230 0.033 0.000 0.246 599 S N 0.804 116.549 115.700 0.076 0.000 2.461 599 S HA -0.405 4.180 4.470 0.191 0.000 0.249 599 S C 1.704 176.414 174.600 0.183 0.000 1.012 599 S CA 3.424 61.700 58.200 0.126 0.000 0.982 599 S CB -0.784 62.427 63.200 0.018 0.000 0.764 599 S HN 0.126 8.460 8.310 0.039 0.000 0.506 600 E N 2.120 122.390 120.200 0.117 0.000 2.147 600 E HA -0.328 4.083 4.350 0.102 0.000 0.199 600 E C 2.431 179.107 176.600 0.126 0.000 1.005 600 E CA 2.927 59.390 56.400 0.105 0.000 0.810 600 E CB -0.455 29.286 29.700 0.068 0.000 0.736 600 E HN 0.066 8.395 8.360 0.085 0.082 0.460 601 I N -0.696 119.955 120.570 0.135 0.000 2.394 601 I HA -0.301 3.916 4.170 0.078 0.000 0.251 601 I C 0.932 177.140 176.117 0.151 0.000 1.136 601 I CA 3.202 64.572 61.300 0.116 0.000 1.425 601 I CB -0.111 37.950 38.000 0.101 0.000 1.079 601 I HN 0.366 8.537 8.210 0.132 0.117 0.425 602 W N 0.023 121.342 121.300 0.031 0.000 2.308 602 W HA -0.543 4.145 4.660 0.046 0.000 0.301 602 W C 0.945 177.483 176.519 0.031 0.000 1.220 602 W CA 3.359 60.726 57.345 0.036 0.000 1.240 602 W CB -0.277 29.202 29.460 0.031 0.000 1.142 602 W HN 0.298 8.544 8.180 0.370 0.157 0.521 603 D N -2.607 117.892 120.400 0.165 0.000 2.117 603 D HA -0.246 4.423 4.640 0.048 0.000 0.198 603 D C 2.323 178.615 176.300 -0.014 0.000 0.982 603 D CA 3.180 57.217 54.000 0.061 0.000 0.828 603 D CB -0.747 40.105 40.800 0.087 0.000 0.967 603 D HN -0.672 7.717 8.370 0.230 0.120 0.464 604 R N 0.629 121.137 120.500 0.014 0.000 2.080 604 R HA -0.248 4.106 4.340 0.024 0.000 0.236 604 R C 2.718 179.032 176.300 0.023 0.000 1.137 604 R CA 2.048 58.159 56.100 0.019 0.000 0.943 604 R CB -0.772 29.544 30.300 0.027 0.000 0.846 604 R HN -0.946 7.249 8.270 0.049 0.104 0.431 605 I N -1.898 118.633 120.570 -0.065 0.000 2.145 605 I HA -0.299 3.980 4.170 0.182 0.000 0.244 605 I C 2.599 178.421 176.117 -0.492 0.000 1.075 605 I CA 2.740 63.940 61.300 -0.167 0.000 1.332 605 I CB -1.538 36.205 38.000 -0.428 0.000 1.033 605 I HN 0.609 8.666 8.210 -0.077 0.106 0.410 606 T N -1.537 112.787 114.554 -0.383 0.000 2.701 606 T HA -0.299 3.828 4.350 -0.372 0.000 0.263 606 T C 1.337 175.881 174.700 -0.260 0.000 1.040 606 T CA 3.567 65.471 62.100 -0.328 0.000 1.147 606 T CB -0.036 68.714 68.868 -0.197 0.000 0.865 606 T HN -0.426 7.532 8.240 -0.341 0.078 0.426 607 T N -0.653 113.823 114.554 -0.129 0.000 3.070 607 T HA -0.296 4.029 4.350 -0.042 0.000 0.270 607 T C 0.088 174.785 174.700 -0.005 0.000 1.175 607 T CA 2.010 64.083 62.100 -0.045 0.000 1.073 607 T CB -0.021 68.849 68.868 0.004 0.000 0.840 607 T HN -0.265 7.915 8.240 -0.101 0.000 0.576 608 H N -0.120 118.914 119.070 -0.059 0.000 2.866 608 H HA 0.362 4.896 4.556 -0.037 0.000 0.287 608 H C -2.165 173.154 175.328 -0.015 0.000 1.106 608 H CA -3.751 52.267 56.048 -0.050 0.000 1.396 608 H CB 0.749 30.458 29.762 -0.088 0.000 1.469 608 H HN -0.684 7.233 8.280 -0.405 0.120 0.500 609 P HA -0.074 4.329 4.420 -0.027 0.000 0.242 609 P C -0.333 177.033 177.300 0.110 0.000 1.198 609 P CA 0.560 63.670 63.100 0.017 0.000 0.756 609 P CB 0.222 31.931 31.700 0.015 0.000 0.911 610 K N -1.985 118.550 120.400 0.226 0.000 2.004 610 K HA -0.198 4.205 4.320 0.138 0.000 0.217 610 K C -0.262 176.528 176.600 0.317 0.000 1.026 610 K CA 0.774 57.196 56.287 0.225 0.000 0.979 610 K CB 0.637 33.235 32.500 0.163 0.000 0.818 610 K HN -0.254 8.026 8.250 0.292 0.146 0.447 611 Y N -3.260 117.191 120.300 0.251 0.000 2.516 611 Y HA -0.265 4.408 4.550 0.205 0.000 0.022 611 Y C -0.803 175.136 175.900 0.065 0.000 1.711 611 Y CA 0.832 59.030 58.100 0.163 0.000 1.412 611 Y CB -0.162 38.346 38.460 0.081 0.000 2.058 611 Y HN -0.354 8.133 8.280 0.344 0.000 0.255 612 S N 0.890 116.822 115.700 0.386 0.000 5.984 612 S HA 0.001 4.560 4.470 0.148 0.000 0.117 612 S C -1.453 173.244 174.600 0.162 0.000 1.161 612 S CA 0.312 58.624 58.200 0.188 0.000 1.393 612 S CB 1.197 64.462 63.200 0.109 0.000 1.908 612 S HN 0.287 8.940 8.310 0.571 0.000 0.533 613 D N 3.369 123.856 120.400 0.144 0.000 2.978 613 D HA 0.368 5.079 4.640 0.118 0.000 0.268 613 D C -1.938 174.420 176.300 0.097 0.000 1.252 613 D CA 0.433 54.498 54.000 0.109 0.000 0.771 613 D CB 2.030 42.870 40.800 0.066 0.000 1.361 613 D HN 0.227 8.673 8.370 0.126 0.000 0.558 614 I N -0.797 119.851 120.570 0.130 0.000 2.924 614 I HA 0.084 4.451 4.170 0.061 -0.161 0.316 614 I C -0.580 175.577 176.117 0.067 0.000 1.014 614 I CA -0.839 60.505 61.300 0.072 0.000 1.106 614 I CB 1.775 39.772 38.000 -0.004 0.000 1.311 614 I HN -0.437 7.907 8.210 0.223 0.000 0.502 615 D N 2.076 122.483 120.400 0.012 0.000 2.425 615 D HA 0.112 4.760 4.640 0.012 0.000 0.240 615 D C 0.075 176.371 176.300 -0.006 0.000 1.080 615 D CA -1.081 52.902 54.000 -0.028 0.000 0.836 615 D CB 0.561 41.270 40.800 -0.151 0.000 1.125 615 D HN -0.007 8.369 8.370 0.011 0.000 0.525 616 V N -0.818 119.124 119.914 0.048 0.000 3.041 616 V HA -0.156 4.015 4.120 0.085 0.000 0.260 616 V C 0.205 176.328 176.094 0.048 0.000 1.105 616 V CA 2.068 64.416 62.300 0.081 0.000 1.125 616 V CB 0.034 31.942 31.823 0.143 0.000 0.730 616 V HN 0.136 8.364 8.190 0.063 0.000 0.479 617 D N -0.525 119.882 120.400 0.011 0.000 2.162 617 D HA -0.114 4.537 4.640 0.018 0.000 0.203 617 D C 1.968 178.252 176.300 -0.027 0.000 0.967 617 D CA 2.964 56.962 54.000 -0.003 0.000 0.840 617 D CB -1.612 39.179 40.800 -0.015 0.000 0.972 617 D HN 0.150 8.475 8.370 0.001 0.045 0.482 618 G N -1.004 107.742 108.800 -0.090 0.000 2.408 618 G HA2 -0.149 3.763 3.960 -0.080 0.000 0.217 618 G HA3 -0.149 3.768 3.960 -0.327 -0.153 0.217 618 G C 1.247 176.158 174.900 0.018 0.000 1.150 618 G CA 1.535 46.564 45.100 -0.117 0.000 0.776 618 G HN 0.072 8.289 8.290 -0.121 0.000 0.542 619 L N -0.867 120.382 121.223 0.043 0.000 2.201 619 L HA -0.244 4.159 4.340 0.105 0.000 0.212 619 L C 1.844 178.752 176.870 0.063 0.000 1.105 619 L CA 2.133 57.022 54.840 0.081 0.000 0.775 619 L CB -0.710 41.400 42.059 0.085 0.000 0.913 619 L HN -0.760 7.481 8.230 0.017 0.000 0.440 620 C N 0.188 119.517 119.300 0.049 0.000 2.436 620 C HA -0.467 4.021 4.460 0.048 0.000 0.277 620 C C 1.933 176.944 174.990 0.034 0.000 1.241 620 C CA 4.954 63.996 59.018 0.042 0.000 1.721 620 C CB -0.463 27.297 27.740 0.033 0.000 2.043 620 C HN -0.392 7.733 8.230 0.041 0.129 0.472 621 S N -1.929 113.788 115.700 0.030 0.000 2.603 621 S HA -0.191 4.294 4.470 0.025 0.000 0.220 621 S C 0.713 175.336 174.600 0.038 0.000 0.967 621 S CA 2.095 60.312 58.200 0.028 0.000 0.920 621 S CB -0.252 62.960 63.200 0.021 0.000 0.773 621 S HN -0.555 7.769 8.310 0.024 0.000 0.529 622 E N 0.496 120.727 120.200 0.051 0.000 2.206 622 E HA -0.031 4.349 4.350 0.051 0.000 0.195 622 E C 1.333 177.959 176.600 0.043 0.000 0.935 622 E CA 1.943 58.378 56.400 0.058 0.000 0.875 622 E CB 0.520 30.276 29.700 0.094 0.000 0.841 622 E HN -0.623 7.573 8.360 0.053 0.196 0.477 623 L N -1.365 119.885 121.223 0.045 0.000 2.446 623 L HA 0.067 4.426 4.340 0.032 0.000 0.219 623 L C 1.880 178.769 176.870 0.032 0.000 1.116 623 L CA 1.850 56.713 54.840 0.038 0.000 0.844 623 L CB 0.610 42.697 42.059 0.046 0.000 0.970 623 L HN 0.456 8.592 8.230 0.052 0.125 0.457 624 M N 0.299 119.917 119.600 0.031 0.000 2.349 624 M HA -0.231 4.264 4.480 0.023 0.000 0.266 624 M C 0.123 176.435 176.300 0.019 0.000 1.076 624 M CA 2.649 57.963 55.300 0.024 0.000 1.126 624 M CB -0.275 32.338 32.600 0.023 0.000 1.392 624 M HN -0.447 7.834 8.290 0.034 0.030 0.440 625 A N -3.804 119.028 122.820 0.020 0.000 2.303 625 A HA 0.022 4.350 4.320 0.014 0.000 0.217 625 A C 0.370 177.963 177.584 0.015 0.000 1.205 625 A CA 0.434 52.480 52.037 0.016 0.000 0.875 625 A CB 0.093 19.103 19.000 0.016 0.000 0.910 625 A HN -0.213 7.951 8.150 0.024 0.000 0.501 626 K N -2.694 117.716 120.400 0.017 0.000 2.361 626 K HA 0.060 4.386 4.320 0.011 0.000 0.194 626 K C -0.438 176.170 176.600 0.013 0.000 1.032 626 K CA -0.487 55.808 56.287 0.014 0.000 1.048 626 K CB 0.258 32.767 32.500 0.015 0.000 0.842 626 K HN -0.264 7.835 8.250 0.020 0.163 0.526 627 A N -0.605 122.224 122.820 0.015 0.000 2.586 627 A HA -0.221 4.108 4.320 0.016 0.000 0.231 627 A C -0.372 177.219 177.584 0.011 0.000 1.055 627 A CA 1.208 53.254 52.037 0.015 0.000 0.756 627 A CB 0.102 19.111 19.000 0.015 0.000 0.988 627 A HN -0.687 7.420 8.150 0.017 0.053 0.509 628 K N 2.238 122.644 120.400 0.011 0.000 2.592 628 K HA 0.227 4.552 4.320 0.008 0.000 0.212 628 K C -0.811 175.794 176.600 0.008 0.000 1.013 628 K CA -1.629 54.663 56.287 0.008 0.000 1.034 628 K CB 0.558 33.062 32.500 0.008 0.000 1.292 628 K HN 0.057 8.314 8.250 0.012 0.000 0.521 629 C N 5.666 124.970 119.300 0.007 0.000 2.419 629 C HA -0.155 4.310 4.460 0.007 0.000 0.398 629 C C -0.309 174.684 174.990 0.006 0.000 1.498 629 C CA 0.619 59.641 59.018 0.006 0.000 1.494 629 C CB -1.727 26.017 27.740 0.005 0.000 2.485 629 C HN 0.729 8.963 8.230 0.007 0.000 0.608 630 S N 7.810 123.513 115.700 0.006 0.000 2.618 630 S HA 0.164 4.637 4.470 0.005 0.000 0.277 630 S C -0.645 173.958 174.600 0.005 0.000 1.138 630 S CA -0.864 57.340 58.200 0.005 0.000 0.844 630 S CB 3.000 66.204 63.200 0.006 0.000 1.127 630 S HN -0.136 8.177 8.310 0.006 0.000 0.474 631 E N 1.513 121.715 120.200 0.004 0.000 2.265 631 E HA -0.208 4.144 4.350 0.003 0.000 0.196 631 E C 1.003 177.606 176.600 0.004 0.000 0.996 631 E CA 2.077 58.479 56.400 0.004 0.000 0.832 631 E CB -0.118 29.584 29.700 0.003 0.000 0.756 631 E HN 0.515 8.877 8.360 0.004 0.000 0.491 632 R N -0.056 120.448 120.500 0.005 0.000 2.823 632 R HA 0.014 4.358 4.340 0.006 0.000 0.250 632 R C -0.685 175.620 176.300 0.008 0.000 1.332 632 R CA -0.798 55.306 56.100 0.007 0.000 1.259 632 R CB -1.034 29.270 30.300 0.007 0.000 1.225 632 R HN -0.061 8.179 8.270 0.005 0.033 0.545 633 G N -2.868 105.936 108.800 0.007 0.000 2.750 633 G HA2 -0.386 3.578 3.960 0.006 0.000 0.228 633 G HA3 -0.386 3.579 3.960 0.008 0.000 0.228 633 G C -1.237 173.668 174.900 0.009 0.000 1.367 633 G CA -0.892 44.212 45.100 0.007 0.000 0.871 633 G HN -0.875 7.255 8.290 0.005 0.163 0.560 634 V N 0.695 120.615 119.914 0.011 0.000 2.637 634 V HA -0.125 4.001 4.120 0.011 0.000 0.296 634 V C -0.345 175.757 176.094 0.015 0.000 1.046 634 V CA 0.194 62.502 62.300 0.012 0.000 1.066 634 V CB 1.253 33.084 31.823 0.014 0.000 0.968 634 V HN 0.067 8.263 8.190 0.010 0.000 0.483 635 V N 4.348 124.270 119.914 0.014 0.000 2.709 635 V HA 0.701 5.001 4.120 0.017 -0.169 0.308 635 V C -1.624 174.478 176.094 0.014 0.000 1.062 635 V CA -2.838 59.471 62.300 0.014 0.000 0.901 635 V CB 2.324 34.154 31.823 0.012 0.000 1.003 635 V HN -0.509 7.688 8.190 0.012 0.000 0.425 636 I N 2.795 123.374 120.570 0.015 0.000 2.828 636 I HA 0.241 4.418 4.170 0.011 0.000 0.302 636 I C -1.757 174.366 176.117 0.011 0.000 1.101 636 I CA -1.525 59.783 61.300 0.013 0.000 1.031 636 I CB 3.994 42.004 38.000 0.017 0.000 1.231 636 I HN 0.566 8.786 8.210 0.018 0.000 0.427 637 N N 2.903 121.607 118.700 0.007 0.000 2.488 637 N HA 0.071 4.814 4.740 0.005 0.000 0.274 637 N C 1.148 176.659 175.510 0.001 0.000 1.111 637 N CA 0.614 53.666 53.050 0.003 0.000 0.974 637 N CB 1.109 39.596 38.487 0.000 0.000 1.089 637 N HN 0.315 8.698 8.380 0.006 0.000 0.465 638 A N 3.833 126.654 122.820 0.001 0.000 2.194 638 A HA -0.397 3.923 4.320 0.000 0.000 0.220 638 A C 0.975 178.553 177.584 -0.011 0.000 1.162 638 A CA 2.914 54.949 52.037 -0.003 0.000 0.674 638 A CB -0.464 18.535 19.000 -0.003 0.000 0.789 638 A HN 0.196 8.347 8.150 0.002 0.000 0.470 639 E N -2.760 117.433 120.200 -0.011 0.000 2.358 639 E HA -0.275 4.061 4.350 -0.023 0.000 0.195 639 E C 1.026 177.613 176.600 -0.021 0.000 1.010 639 E CA 2.095 58.484 56.400 -0.018 0.000 0.856 639 E CB -0.192 29.499 29.700 -0.015 0.000 0.795 639 E HN 0.030 8.291 8.360 -0.007 0.095 0.504 640 D N -0.376 120.016 120.400 -0.014 0.000 2.216 640 D HA -0.109 4.519 4.640 -0.020 0.000 0.208 640 D C 2.038 178.329 176.300 -0.016 0.000 0.960 640 D CA 2.926 56.918 54.000 -0.014 0.000 0.861 640 D CB 0.463 41.261 40.800 -0.003 0.000 0.985 640 D HN 0.148 8.358 8.370 -0.008 0.155 0.493 641 V N -2.609 117.299 119.914 -0.010 0.000 2.719 641 V HA -0.209 3.911 4.120 -0.001 0.000 0.252 641 V C 1.640 177.713 176.094 -0.035 0.000 1.065 641 V CA 3.191 65.485 62.300 -0.010 0.000 1.086 641 V CB -0.064 31.761 31.823 0.003 0.000 0.700 641 V HN -0.930 7.256 8.190 -0.006 0.000 0.467 642 Q N 0.285 120.060 119.800 -0.041 0.000 2.187 642 Q HA -0.183 4.113 4.340 -0.074 0.000 0.199 642 Q C 2.346 178.300 176.000 -0.076 0.000 0.957 642 Q CA 2.819 58.585 55.803 -0.061 0.000 0.857 642 Q CB 0.115 28.824 28.738 -0.049 0.000 0.929 642 Q HN -0.214 8.012 8.270 -0.031 0.026 0.453 643 L N -2.154 119.028 121.223 -0.069 0.000 2.375 643 L HA -0.107 4.174 4.340 -0.097 0.000 0.215 643 L C 1.549 178.341 176.870 -0.130 0.000 1.108 643 L CA 1.466 56.252 54.840 -0.090 0.000 0.830 643 L CB -0.165 41.852 42.059 -0.069 0.000 0.959 643 L HN -0.642 7.470 8.230 -0.053 0.086 0.457 644 A N -1.185 121.576 122.820 -0.099 0.000 2.030 644 A HA -0.065 4.221 4.320 -0.209 -0.091 0.215 644 A C 0.740 178.267 177.584 -0.096 0.000 1.164 644 A CA 2.088 54.061 52.037 -0.107 0.000 0.697 644 A CB -0.072 18.929 19.000 0.002 0.000 0.827 644 A HN -0.216 7.761 8.150 -0.066 0.133 0.457 645 L N -5.397 115.777 121.223 -0.081 0.000 2.375 645 L HA -0.087 4.239 4.340 -0.025 0.000 0.215 645 L C 0.449 177.241 176.870 -0.131 0.000 1.108 645 L CA 1.372 56.161 54.840 -0.086 0.000 0.830 645 L CB 0.410 42.394 42.059 -0.124 0.000 0.959 645 L HN -0.350 7.734 8.230 -0.081 0.098 0.457 646 N N -3.046 115.567 118.700 -0.145 0.000 2.373 646 N HA -0.006 4.655 4.740 -0.131 0.000 0.181 646 N C 1.185 176.604 175.510 -0.152 0.000 1.082 646 N CA 1.375 54.343 53.050 -0.136 0.000 0.885 646 N CB 0.822 39.240 38.487 -0.115 0.000 0.977 646 N HN -0.521 7.749 8.380 -0.140 0.026 0.462 647 K N -1.745 118.505 120.400 -0.249 0.000 2.393 647 K HA 0.053 4.263 4.320 -0.183 0.000 0.193 647 K C 0.166 176.568 176.600 -0.330 0.000 1.026 647 K CA 1.785 57.886 56.287 -0.309 0.000 1.064 647 K CB -0.267 31.987 32.500 -0.409 0.000 0.833 647 K HN -0.722 7.318 8.250 -0.287 0.038 0.521 648 H N -3.413 115.633 119.070 -0.040 0.000 2.528 648 H HA 0.253 4.798 4.556 -0.019 0.000 0.282 648 H C -1.984 173.322 175.328 -0.036 0.000 1.097 648 H CA -1.873 54.157 56.048 -0.030 0.000 1.121 648 H CB -0.307 29.439 29.762 -0.027 0.000 1.590 648 H HN -0.163 7.946 8.280 -0.200 0.050 0.553 649 M N 0.879 120.497 119.600 0.030 0.000 2.206 649 M HA 0.091 4.578 4.480 0.013 0.000 0.353 649 M C -1.049 175.257 176.300 0.011 0.000 1.242 649 M CA -1.187 54.114 55.300 0.002 0.000 1.179 649 M CB -0.841 31.729 32.600 -0.049 0.000 1.374 649 M HN -0.731 7.474 8.290 -0.021 0.073 0.427 650 N N 0.000 118.717 118.700 0.028 0.000 1.763 650 N HA 0.000 4.752 4.740 0.019 0.000 0.220 650 N CA 0.000 53.064 53.050 0.024 0.000 0.885 650 N CB 0.000 38.506 38.487 0.031 0.000 1.341 650 N HN 0.000 8.404 8.380 0.039 0.000 0.667