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 1kdx_1_A DATA FIRST_RESID 586 DATA SEQUENCE GVRKGWHEHV TQDLRSHLVH KLVQAIFPTP DPAALKDRRM ENLVAYAKKV DATA SEQUENCE EGDMYESANS RDEYYHLLAE KIYKIQKELE E 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 586 G HA2 0.000 nan 3.960 nan 0.000 0.244 586 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 586 G C 0.000 174.890 174.900 -0.016 0.000 0.946 586 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 587 V N -4.021 115.878 119.914 -0.024 0.000 0.691 587 V HA -0.426 3.684 4.120 -0.016 0.000 0.092 587 V C -0.328 175.750 176.094 -0.026 0.000 0.767 587 V CA 1.406 63.696 62.300 -0.018 0.000 3.096 587 V CB -0.683 31.122 31.823 -0.031 0.000 0.181 587 V HN 0.185 8.361 8.190 -0.025 0.000 0.061 588 R N 2.392 122.872 120.500 -0.034 0.000 3.688 588 R HA -0.094 4.184 4.340 -0.103 0.000 0.194 588 R C -0.806 175.317 176.300 -0.294 0.000 1.677 588 R CA -0.369 55.635 56.100 -0.161 0.000 1.351 588 R CB -1.886 28.260 30.300 -0.258 0.000 1.338 588 R HN 0.326 8.648 8.270 0.086 0.000 0.731 589 K N -1.631 118.712 120.400 -0.096 0.000 3.077 589 K HA -0.475 3.878 4.320 0.054 0.000 0.264 589 K C 0.420 177.051 176.600 0.050 0.000 1.008 589 K CA 1.191 57.491 56.287 0.022 0.000 0.740 589 K CB -2.412 30.200 32.500 0.186 0.000 1.273 589 K HN 0.550 8.716 8.250 -0.043 0.058 0.477 590 G N -2.122 106.676 108.800 -0.004 0.000 3.718 590 G HA2 -0.503 3.466 3.960 0.015 0.000 0.224 590 G HA3 -0.503 3.519 3.960 0.104 0.000 0.224 590 G C 0.465 175.432 174.900 0.112 0.000 1.328 590 G CA 1.249 46.381 45.100 0.054 0.000 0.974 590 G HN 0.746 9.005 8.290 -0.031 0.012 0.579 591 W N 1.855 123.215 121.300 0.101 0.000 2.336 591 W HA -0.406 4.428 4.660 0.289 0.000 0.277 591 W C 0.911 177.525 176.519 0.158 0.000 1.211 591 W CA 1.297 58.727 57.345 0.142 0.000 1.187 591 W CB -1.507 27.956 29.460 0.005 0.000 1.132 591 W HN 0.033 8.349 8.180 0.370 0.086 0.562 592 H N 4.049 122.925 119.070 -0.323 0.000 2.330 592 H HA -0.499 3.815 4.556 -0.403 0.000 0.290 592 H C 2.388 177.692 175.328 -0.040 0.000 1.111 592 H CA 3.596 59.488 56.048 -0.261 0.000 1.226 592 H CB -0.401 29.219 29.762 -0.237 0.000 1.355 592 H HN -0.582 7.434 8.280 -0.342 0.059 0.485 593 E N -2.252 117.962 120.200 0.023 0.000 2.219 593 E HA -0.311 3.950 4.350 -0.149 0.000 0.198 593 E C 1.111 177.608 176.600 -0.171 0.000 0.998 593 E CA 2.268 58.566 56.400 -0.169 0.000 0.818 593 E CB -0.469 29.040 29.700 -0.319 0.000 0.741 593 E HN -0.578 7.764 8.360 -0.015 0.009 0.477 594 H N -3.331 115.847 119.070 0.180 0.000 2.539 594 H HA 0.095 4.724 4.556 0.120 0.000 0.267 594 H C -0.833 174.621 175.328 0.211 0.000 0.982 594 H CA 0.962 57.111 56.048 0.168 0.000 1.146 594 H CB 0.975 30.828 29.762 0.153 0.000 1.382 594 H HN -0.152 8.071 8.280 0.151 0.148 0.577 595 V N 2.264 122.379 119.914 0.335 0.000 2.380 595 V HA 0.205 4.514 4.120 0.314 0.000 0.272 595 V C -1.113 175.168 176.094 0.313 0.000 1.011 595 V CA -1.496 61.010 62.300 0.344 0.000 0.826 595 V CB 0.112 32.168 31.823 0.389 0.000 1.040 595 V HN -0.098 8.107 8.190 0.327 0.181 0.441 596 T N 4.428 119.119 114.554 0.229 0.000 2.828 596 T HA 0.082 4.541 4.350 0.182 0.000 0.290 596 T C 0.754 175.551 174.700 0.162 0.000 1.019 596 T CA -1.083 61.121 62.100 0.173 0.000 1.031 596 T CB 1.635 70.574 68.868 0.118 0.000 1.001 596 T HN 0.014 8.379 8.240 0.208 0.000 0.531 597 Q N 1.886 121.753 119.800 0.112 0.000 2.197 597 Q HA -0.354 4.036 4.340 0.084 0.000 0.207 597 Q C 1.916 177.974 176.000 0.096 0.000 0.984 597 Q CA 4.216 60.070 55.803 0.084 0.000 0.869 597 Q CB -0.702 28.063 28.738 0.046 0.000 0.906 597 Q HN 0.658 8.987 8.270 0.098 0.000 0.426 598 D N -1.852 118.604 120.400 0.094 0.000 2.092 598 D HA -0.276 4.407 4.640 0.071 0.000 0.193 598 D C 1.773 178.158 176.300 0.142 0.000 0.994 598 D CA 3.538 57.594 54.000 0.094 0.000 0.828 598 D CB -0.551 40.297 40.800 0.080 0.000 0.963 598 D HN 0.208 8.612 8.370 0.089 0.019 0.450 599 L N -0.657 120.665 121.223 0.166 0.000 2.017 599 L HA -0.323 4.128 4.340 0.185 0.000 0.208 599 L C 1.561 178.586 176.870 0.258 0.000 1.073 599 L CA 2.901 57.867 54.840 0.209 0.000 0.745 599 L CB -0.279 41.917 42.059 0.227 0.000 0.894 599 L HN -0.806 7.517 8.230 0.155 0.000 0.432 600 R N -0.586 120.070 120.500 0.260 0.000 2.097 600 R HA -0.445 4.113 4.340 0.364 0.000 0.236 600 R C 2.791 179.204 176.300 0.188 0.000 1.135 600 R CA 3.943 60.202 56.100 0.266 0.000 0.934 600 R CB -0.410 30.012 30.300 0.203 0.000 0.846 600 R HN 0.230 8.642 8.270 0.237 0.000 0.431 601 S N -0.109 115.672 115.700 0.134 0.000 2.365 601 S HA -0.438 4.078 4.470 0.077 0.000 0.225 601 S C 1.620 176.273 174.600 0.090 0.000 1.039 601 S CA 4.093 62.341 58.200 0.081 0.000 1.033 601 S CB -0.081 63.134 63.200 0.025 0.000 0.887 601 S HN 0.346 8.621 8.310 0.124 0.109 0.447 602 H N 3.324 122.418 119.070 0.040 0.000 2.290 602 H HA -0.392 4.175 4.556 0.018 0.000 0.298 602 H C 2.285 177.668 175.328 0.091 0.000 1.087 602 H CA 4.103 60.183 56.048 0.053 0.000 1.291 602 H CB 0.203 30.000 29.762 0.059 0.000 1.369 602 H HN 0.016 8.431 8.280 0.226 0.000 0.492 603 L N -1.420 119.972 121.223 0.282 0.000 2.042 603 L HA -0.465 3.975 4.340 0.166 0.000 0.210 603 L C 2.205 179.122 176.870 0.079 0.000 1.076 603 L CA 3.464 58.392 54.840 0.146 0.000 0.749 603 L CB -0.394 41.699 42.059 0.056 0.000 0.893 603 L HN 0.385 8.789 8.230 0.290 0.000 0.432 604 V N -0.030 119.942 119.914 0.098 0.000 2.255 604 V HA -0.558 3.584 4.120 0.038 0.000 0.247 604 V C 2.279 178.423 176.094 0.082 0.000 1.051 604 V CA 4.469 66.814 62.300 0.076 0.000 1.018 604 V CB -1.066 30.811 31.823 0.089 0.000 0.641 604 V HN 0.408 8.676 8.190 0.129 0.000 0.445 605 H N 0.141 119.179 119.070 -0.054 0.000 2.319 605 H HA -0.425 4.089 4.556 -0.070 0.000 0.297 605 H C 2.377 177.649 175.328 -0.093 0.000 1.097 605 H CA 4.258 60.246 56.048 -0.100 0.000 1.285 605 H CB -0.281 29.366 29.762 -0.191 0.000 1.368 605 H HN 0.362 8.697 8.280 0.197 0.063 0.495 606 K N -0.522 119.887 120.400 0.016 0.000 2.032 606 K HA -0.317 4.001 4.320 -0.002 0.000 0.209 606 K C 2.626 179.226 176.600 0.001 0.000 1.048 606 K CA 2.904 59.198 56.287 0.012 0.000 0.927 606 K CB -0.310 32.236 32.500 0.076 0.000 0.712 606 K HN 0.121 8.213 8.250 0.039 0.180 0.441 607 L N -0.895 120.326 121.223 -0.003 0.000 1.989 607 L HA -0.439 3.901 4.340 0.001 0.000 0.211 607 L C 2.098 178.973 176.870 0.009 0.000 1.071 607 L CA 3.563 58.403 54.840 -0.001 0.000 0.749 607 L CB -0.319 41.734 42.059 -0.009 0.000 0.890 607 L HN 0.266 8.499 8.230 0.004 0.000 0.431 608 V N -0.669 119.232 119.914 -0.021 0.000 2.252 608 V HA -0.617 3.494 4.120 -0.015 0.000 0.249 608 V C 2.004 178.081 176.094 -0.028 0.000 1.056 608 V CA 5.114 67.382 62.300 -0.052 0.000 1.022 608 V CB -0.475 31.259 31.823 -0.148 0.000 0.641 608 V HN 0.250 8.424 8.190 -0.026 0.000 0.445 609 Q N -0.899 118.869 119.800 -0.054 0.000 2.096 609 Q HA -0.370 4.149 4.340 0.012 -0.171 0.204 609 Q C 2.741 178.762 176.000 0.035 0.000 0.982 609 Q CA 2.964 58.762 55.803 -0.009 0.000 0.850 609 Q CB -0.038 28.681 28.738 -0.031 0.000 0.901 609 Q HN 0.291 8.396 8.270 -0.095 0.109 0.422 610 A N -1.235 121.601 122.820 0.027 0.000 1.933 610 A HA -0.197 4.138 4.320 0.025 0.000 0.218 610 A C 1.507 179.119 177.584 0.047 0.000 1.175 610 A CA 2.492 54.547 52.037 0.031 0.000 0.628 610 A CB -0.244 18.770 19.000 0.024 0.000 0.814 610 A HN -0.032 7.948 8.150 0.013 0.178 0.444 611 I N -4.235 116.378 120.570 0.073 0.000 2.233 611 I HA -0.298 3.917 4.170 0.075 0.000 0.243 611 I C -0.048 176.176 176.117 0.178 0.000 1.093 611 I CA 3.281 64.643 61.300 0.103 0.000 1.380 611 I CB 0.974 39.041 38.000 0.111 0.000 1.067 611 I HN -0.247 7.916 8.210 0.062 0.085 0.413 612 F N -0.532 119.400 119.950 -0.030 0.000 2.831 612 F HA 0.391 4.898 4.527 -0.034 0.000 0.346 612 F C -2.746 173.026 175.800 -0.047 0.000 1.224 612 F CA -3.474 54.504 58.000 -0.037 0.000 1.048 612 F CB 2.924 41.902 39.000 -0.037 0.000 1.339 612 F HN 0.071 8.379 8.300 0.195 0.109 0.514 613 P HA 0.041 4.603 4.420 0.086 -0.091 0.267 613 P C -1.009 176.402 177.300 0.184 0.000 1.328 613 P CA -0.539 62.630 63.100 0.115 0.000 0.990 613 P CB -0.664 31.048 31.700 0.021 0.000 1.168 614 T N 7.164 121.813 114.554 0.157 0.000 2.822 614 T HA -0.112 4.360 4.350 0.204 0.000 0.288 614 T C 0.001 174.750 174.700 0.081 0.000 0.991 614 T CA -0.070 62.096 62.100 0.110 0.000 1.176 614 T CB -0.308 68.534 68.868 -0.042 0.000 0.951 614 T HN -0.382 7.911 8.240 0.088 0.000 0.526 615 P HA 0.046 4.493 4.420 0.044 0.000 0.217 615 P C -0.863 176.463 177.300 0.044 0.000 1.154 615 P CA 0.861 63.997 63.100 0.059 0.000 0.841 615 P CB 0.935 32.672 31.700 0.062 0.000 0.788 616 D N -3.224 117.202 120.400 0.043 0.000 2.803 616 D HA 0.195 4.857 4.640 0.036 0.000 0.218 616 D C -1.938 174.380 176.300 0.029 0.000 1.245 616 D CA -2.518 51.502 54.000 0.035 0.000 0.821 616 D CB 2.529 43.348 40.800 0.031 0.000 1.626 616 D HN -0.460 7.941 8.370 0.052 0.000 0.487 617 P HA -0.239 4.203 4.420 0.036 0.000 0.218 617 P C 0.433 177.745 177.300 0.019 0.000 1.152 617 P CA 2.051 65.174 63.100 0.039 0.000 0.857 617 P CB 0.308 32.045 31.700 0.062 0.000 0.787 618 A N -2.971 119.860 122.820 0.019 0.000 1.958 618 A HA -0.338 3.989 4.320 0.011 0.000 0.221 618 A C 2.092 179.678 177.584 0.002 0.000 1.178 618 A CA 2.858 54.902 52.037 0.012 0.000 0.642 618 A CB -1.014 17.996 19.000 0.015 0.000 0.816 618 A HN 0.323 8.856 8.150 0.024 -0.369 0.453 619 A N -1.132 121.689 122.820 0.003 0.000 1.948 619 A HA -0.314 4.009 4.320 0.005 0.000 0.220 619 A C 2.217 179.763 177.584 -0.063 0.000 1.177 619 A CA 2.768 54.799 52.037 -0.011 0.000 0.636 619 A CB -0.826 18.184 19.000 0.016 0.000 0.815 619 A HN 0.110 8.139 8.150 0.013 0.129 0.449 620 L N -4.089 117.094 121.223 -0.066 0.000 2.189 620 L HA -0.417 3.843 4.340 -0.133 0.000 0.214 620 L C 1.299 178.135 176.870 -0.056 0.000 1.097 620 L CA 2.111 56.903 54.840 -0.081 0.000 0.764 620 L CB -0.680 41.353 42.059 -0.043 0.000 0.900 620 L HN -0.084 7.985 8.230 -0.042 0.137 0.436 621 K N -3.974 116.406 120.400 -0.033 0.000 2.365 621 K HA -0.219 4.089 4.320 -0.020 0.000 0.199 621 K C -0.061 176.523 176.600 -0.027 0.000 1.045 621 K CA 1.242 57.515 56.287 -0.022 0.000 0.962 621 K CB -0.003 32.491 32.500 -0.009 0.000 0.759 621 K HN -0.336 7.737 8.250 -0.025 0.162 0.469 622 D N -0.300 120.076 120.400 -0.039 0.000 2.348 622 D HA 0.054 4.682 4.640 -0.020 0.000 0.253 622 D C 0.413 176.682 176.300 -0.051 0.000 1.161 622 D CA -0.415 53.564 54.000 -0.035 0.000 0.876 622 D CB 1.098 41.880 40.800 -0.029 0.000 1.160 622 D HN -0.247 7.926 8.370 -0.050 0.167 0.459 623 R N 6.442 126.921 120.500 -0.034 0.000 2.119 623 R HA -0.402 4.079 4.340 -0.035 -0.162 0.246 623 R C 2.249 178.518 176.300 -0.051 0.000 1.146 623 R CA 3.765 59.845 56.100 -0.034 0.000 0.962 623 R CB -0.082 30.207 30.300 -0.019 0.000 0.863 623 R HN 0.619 8.876 8.270 -0.022 0.000 0.442 624 R N -1.865 118.605 120.500 -0.050 0.000 2.096 624 R HA -0.345 3.971 4.340 -0.040 0.000 0.240 624 R C 2.655 178.861 176.300 -0.157 0.000 1.139 624 R CA 2.629 58.691 56.100 -0.063 0.000 0.952 624 R CB -0.624 29.668 30.300 -0.014 0.000 0.854 624 R HN -0.221 8.321 8.270 -0.034 -0.292 0.436 625 M N -0.253 119.208 119.600 -0.231 0.000 2.123 625 M HA -0.163 3.980 4.480 -0.560 0.000 0.263 625 M C 1.630 177.805 176.300 -0.209 0.000 1.069 625 M CA 1.922 57.005 55.300 -0.362 0.000 1.133 625 M CB -0.381 31.997 32.600 -0.370 0.000 1.356 625 M HN -0.296 7.803 8.290 -0.168 0.091 0.415 626 E N 0.308 120.432 120.200 -0.126 0.000 2.114 626 E HA -0.539 3.770 4.350 -0.068 0.000 0.199 626 E C 2.165 178.735 176.600 -0.049 0.000 1.008 626 E CA 3.553 59.910 56.400 -0.072 0.000 0.810 626 E CB -0.144 29.529 29.700 -0.047 0.000 0.739 626 E HN 0.496 8.673 8.360 -0.117 0.112 0.456 627 N N -0.883 117.787 118.700 -0.050 0.000 2.120 627 N HA -0.262 4.481 4.740 0.004 0.000 0.188 627 N C 2.130 177.645 175.510 0.008 0.000 1.024 627 N CA 3.355 56.394 53.050 -0.018 0.000 0.852 627 N CB -0.008 38.461 38.487 -0.029 0.000 1.003 627 N HN 0.103 8.437 8.380 -0.067 0.006 0.424 628 L N -1.044 120.151 121.223 -0.046 0.000 2.046 628 L HA -0.344 4.039 4.340 0.072 0.000 0.208 628 L C 1.919 178.807 176.870 0.031 0.000 1.077 628 L CA 2.924 57.760 54.840 -0.008 0.000 0.747 628 L CB -0.342 41.643 42.059 -0.123 0.000 0.896 628 L HN -0.426 7.638 8.230 -0.110 0.100 0.432 629 V N 0.230 120.123 119.914 -0.034 0.000 2.287 629 V HA -0.552 3.553 4.120 -0.025 0.000 0.248 629 V C 1.762 177.865 176.094 0.015 0.000 1.053 629 V CA 4.559 66.846 62.300 -0.021 0.000 1.027 629 V CB -0.849 30.949 31.823 -0.042 0.000 0.646 629 V HN 0.268 8.341 8.190 -0.081 0.069 0.447 630 A N -0.242 122.594 122.820 0.026 0.000 1.865 630 A HA -0.349 3.980 4.320 0.016 0.000 0.217 630 A C 1.688 179.306 177.584 0.056 0.000 1.191 630 A CA 3.293 55.351 52.037 0.036 0.000 0.623 630 A CB -1.003 18.021 19.000 0.039 0.000 0.826 630 A HN 0.316 8.365 8.150 0.014 0.109 0.444 631 Y N 0.275 120.564 120.300 -0.017 0.000 2.114 631 Y HA -0.568 3.982 4.550 -0.001 0.000 0.282 631 Y C 1.542 177.442 175.900 0.001 0.000 1.165 631 Y CA 3.138 61.233 58.100 -0.007 0.000 1.148 631 Y CB -0.209 38.244 38.460 -0.012 0.000 0.972 631 Y HN 0.199 8.493 8.280 0.201 0.107 0.504 632 A N -2.038 120.755 122.820 -0.045 0.000 1.883 632 A HA -0.467 3.750 4.320 -0.171 0.000 0.217 632 A C 2.036 179.556 177.584 -0.106 0.000 1.186 632 A CA 3.431 55.410 52.037 -0.095 0.000 0.624 632 A CB -0.935 18.064 19.000 -0.002 0.000 0.822 632 A HN 0.629 8.732 8.150 0.107 0.111 0.444 633 K N -1.746 118.621 120.400 -0.055 0.000 2.026 633 K HA -0.386 3.930 4.320 -0.007 0.000 0.208 633 K C 2.675 179.237 176.600 -0.063 0.000 1.048 633 K CA 3.538 59.805 56.287 -0.033 0.000 0.929 633 K CB -0.186 32.307 32.500 -0.012 0.000 0.713 633 K HN 0.043 8.206 8.250 -0.028 0.070 0.439 634 K N -0.474 119.864 120.400 -0.104 0.000 2.032 634 K HA -0.350 3.933 4.320 -0.062 0.000 0.209 634 K C 2.536 179.047 176.600 -0.147 0.000 1.048 634 K CA 3.412 59.632 56.287 -0.113 0.000 0.927 634 K CB -0.109 32.324 32.500 -0.112 0.000 0.712 634 K HN -0.046 8.144 8.250 -0.100 0.000 0.441 635 V N 0.431 120.171 119.914 -0.289 0.000 2.233 635 V HA -0.560 3.438 4.120 -0.203 0.000 0.247 635 V C 1.698 177.754 176.094 -0.064 0.000 1.050 635 V CA 4.904 67.058 62.300 -0.243 0.000 1.010 635 V CB -0.416 31.174 31.823 -0.388 0.000 0.637 635 V HN 0.394 8.325 8.190 -0.431 0.000 0.444 636 E N -0.291 119.890 120.200 -0.031 0.000 2.049 636 E HA -0.517 3.888 4.350 0.091 0.000 0.198 636 E C 2.416 179.150 176.600 0.223 0.000 1.007 636 E CA 3.550 60.010 56.400 0.100 0.000 0.809 636 E CB -0.383 29.371 29.700 0.090 0.000 0.749 636 E HN 0.358 8.558 8.360 -0.087 0.107 0.450 637 G N -1.439 107.425 108.800 0.107 0.000 2.459 637 G HA2 -0.430 3.565 3.960 0.059 0.000 0.217 637 G HA3 -0.430 3.532 3.960 0.003 0.000 0.217 637 G C 1.057 176.027 174.900 0.116 0.000 1.183 637 G CA 2.141 47.285 45.100 0.073 0.000 0.776 637 G HN 0.332 8.538 8.290 0.037 0.107 0.552 638 D N 2.506 122.952 120.400 0.076 0.000 2.106 638 D HA -0.345 4.336 4.640 0.068 0.000 0.191 638 D C 2.344 178.737 176.300 0.155 0.000 0.997 638 D CA 3.358 57.407 54.000 0.081 0.000 0.834 638 D CB 0.156 40.975 40.800 0.031 0.000 0.956 638 D HN 0.141 8.419 8.370 0.030 0.110 0.448 639 M N -0.636 119.082 119.600 0.196 0.000 2.065 639 M HA -0.384 4.217 4.480 0.202 0.000 0.259 639 M C 2.202 178.770 176.300 0.447 0.000 1.069 639 M CA 2.604 58.071 55.300 0.278 0.000 1.110 639 M CB -1.254 31.492 32.600 0.242 0.000 1.328 639 M HN 0.251 8.632 8.290 0.151 0.000 0.405 640 Y N 0.820 121.350 120.300 0.383 0.000 2.114 640 Y HA -0.477 4.317 4.550 0.408 0.000 0.282 640 Y C 1.991 177.982 175.900 0.152 0.000 1.165 640 Y CA 3.420 61.678 58.100 0.264 0.000 1.148 640 Y CB -0.051 38.439 38.460 0.050 0.000 0.972 640 Y HN 0.361 9.003 8.280 0.603 0.000 0.504 641 E N -5.532 114.854 120.200 0.309 0.000 2.382 641 E HA -0.087 4.358 4.350 0.158 0.000 0.190 641 E C -0.011 176.686 176.600 0.162 0.000 1.125 641 E CA 0.604 57.105 56.400 0.168 0.000 0.929 641 E CB -1.176 28.565 29.700 0.067 0.000 1.053 641 E HN 0.150 8.568 8.360 0.274 0.106 0.475 642 S N 0.256 116.084 115.700 0.214 0.000 3.171 642 S HA 0.015 4.563 4.470 0.131 0.000 0.258 642 S C -0.587 174.126 174.600 0.189 0.000 1.083 642 S CA 0.829 59.129 58.200 0.167 0.000 0.801 642 S CB 2.309 65.594 63.200 0.141 0.000 0.831 642 S HN -0.215 8.062 8.310 0.291 0.208 0.462 643 A N 2.659 125.622 122.820 0.238 0.000 2.520 643 A HA -0.132 4.386 4.320 0.083 -0.148 0.245 643 A C -0.204 177.539 177.584 0.264 0.000 1.072 643 A CA 0.496 52.628 52.037 0.159 0.000 0.761 643 A CB 0.828 19.865 19.000 0.063 0.000 1.004 643 A HN 0.043 8.367 8.150 0.290 0.000 0.499 644 N N 1.497 120.264 118.700 0.112 0.000 2.314 644 N HA -0.141 4.836 4.740 0.395 0.000 0.200 644 N C -0.925 174.560 175.510 -0.042 0.000 1.135 644 N CA 0.467 53.623 53.050 0.175 0.000 0.835 644 N CB 0.796 39.345 38.487 0.103 0.000 0.989 644 N HN 0.603 9.417 8.380 0.024 -0.419 0.478 645 S N -2.283 113.053 115.700 -0.606 0.000 2.565 645 S HA 0.154 4.065 4.470 -0.932 0.000 0.274 645 S C -0.659 173.053 174.600 -1.479 0.000 1.144 645 S CA -1.205 56.429 58.200 -0.943 0.000 0.849 645 S CB 1.948 64.890 63.200 -0.431 0.000 1.103 645 S HN -0.808 7.057 8.310 -0.604 0.083 0.455 646 R N 4.383 124.085 120.500 -1.331 0.000 2.120 646 R HA -0.337 3.110 4.340 -1.487 0.000 0.234 646 R C 1.495 177.533 176.300 -0.437 0.000 1.123 646 R CA 3.364 58.904 56.100 -0.933 0.000 0.975 646 R CB -0.111 29.954 30.300 -0.391 0.000 0.866 646 R HN 0.718 8.450 8.270 -0.896 0.000 0.446 647 D N -0.263 119.860 120.400 -0.460 0.000 2.084 647 D HA -0.296 4.136 4.640 -0.347 0.000 0.194 647 D C 1.908 177.792 176.300 -0.693 0.000 0.990 647 D CA 4.283 58.003 54.000 -0.466 0.000 0.826 647 D CB -0.439 40.101 40.800 -0.434 0.000 0.971 647 D HN -0.075 7.975 8.370 -0.495 0.023 0.453 648 E N 0.740 120.577 120.200 -0.604 0.000 2.058 648 E HA -0.322 3.689 4.350 -0.566 0.000 0.194 648 E C 1.990 178.478 176.600 -0.186 0.000 0.997 648 E CA 3.162 59.308 56.400 -0.425 0.000 0.801 648 E CB -0.363 29.191 29.700 -0.243 0.000 0.746 648 E HN 0.071 8.114 8.360 -0.529 0.000 0.450 649 Y N 0.583 120.645 120.300 -0.397 0.000 2.081 649 Y HA -0.495 3.961 4.550 -0.156 0.000 0.280 649 Y C 1.624 177.441 175.900 -0.139 0.000 1.163 649 Y CA 3.791 61.725 58.100 -0.276 0.000 1.135 649 Y CB -0.162 37.976 38.460 -0.535 0.000 0.970 649 Y HN 0.037 8.093 8.280 -0.374 0.000 0.498 650 Y N -1.921 118.280 120.300 -0.165 0.000 2.097 650 Y HA -0.576 3.821 4.550 -0.255 0.000 0.282 650 Y C 2.309 178.190 175.900 -0.031 0.000 1.152 650 Y CA 5.110 63.116 58.100 -0.157 0.000 1.136 650 Y CB -0.305 38.099 38.460 -0.093 0.000 0.975 650 Y HN 0.277 8.538 8.280 0.153 0.112 0.498 651 H N -1.323 117.774 119.070 0.045 0.000 2.265 651 H HA -0.371 4.191 4.556 0.011 0.000 0.295 651 H C 2.782 178.084 175.328 -0.043 0.000 1.084 651 H CA 2.749 58.796 56.048 -0.003 0.000 1.261 651 H CB -0.673 29.082 29.762 -0.012 0.000 1.360 651 H HN 0.201 8.497 8.280 0.026 0.000 0.487 652 L N -1.658 119.623 121.223 0.096 0.000 2.042 652 L HA -0.415 3.954 4.340 0.048 0.000 0.210 652 L C 2.615 179.461 176.870 -0.040 0.000 1.076 652 L CA 3.201 58.059 54.840 0.030 0.000 0.749 652 L CB -0.491 41.593 42.059 0.042 0.000 0.893 652 L HN 0.275 8.567 8.230 0.104 0.000 0.432 653 L N -1.544 119.585 121.223 -0.156 0.000 1.994 653 L HA -0.479 3.764 4.340 -0.162 0.000 0.208 653 L C 2.034 178.826 176.870 -0.130 0.000 1.071 653 L CA 3.324 58.032 54.840 -0.220 0.000 0.745 653 L CB -0.761 41.016 42.059 -0.469 0.000 0.892 653 L HN 0.294 8.397 8.230 -0.211 0.000 0.431 654 A N -1.838 120.911 122.820 -0.119 0.000 1.933 654 A HA -0.393 3.905 4.320 -0.037 0.000 0.218 654 A C 1.856 179.464 177.584 0.040 0.000 1.175 654 A CA 3.179 55.197 52.037 -0.032 0.000 0.628 654 A CB -1.127 17.873 19.000 0.000 0.000 0.814 654 A HN 0.342 8.398 8.150 -0.156 0.000 0.444 655 E N -1.043 119.175 120.200 0.029 0.000 2.058 655 E HA -0.407 3.972 4.350 0.048 0.000 0.194 655 E C 1.959 178.624 176.600 0.108 0.000 0.997 655 E CA 3.271 59.703 56.400 0.053 0.000 0.801 655 E CB -0.042 29.668 29.700 0.017 0.000 0.746 655 E HN 0.248 8.500 8.360 0.009 0.113 0.450 656 K N -0.466 119.970 120.400 0.060 0.000 2.020 656 K HA -0.284 4.086 4.320 0.082 0.000 0.212 656 K C 2.378 179.026 176.600 0.080 0.000 1.050 656 K CA 2.716 59.042 56.287 0.065 0.000 0.929 656 K CB -0.633 31.882 32.500 0.026 0.000 0.714 656 K HN -0.026 8.057 8.250 0.023 0.181 0.443 657 I N -0.931 119.675 120.570 0.060 0.000 2.118 657 I HA -0.596 3.600 4.170 0.043 0.000 0.241 657 I C 1.668 177.826 176.117 0.068 0.000 1.070 657 I CA 4.520 65.852 61.300 0.054 0.000 1.327 657 I CB 0.018 38.040 38.000 0.036 0.000 1.034 657 I HN -0.199 8.030 8.210 0.032 0.000 0.405 658 Y N 0.028 120.328 120.300 -0.000 0.000 2.053 658 Y HA -0.587 3.964 4.550 0.002 0.000 0.277 658 Y C 1.545 177.449 175.900 0.007 0.000 1.159 658 Y CA 3.750 61.851 58.100 0.001 0.000 1.125 658 Y CB -0.038 38.420 38.460 -0.004 0.000 0.969 658 Y HN 0.024 8.436 8.280 0.220 0.000 0.492 659 K N -2.092 118.433 120.400 0.209 0.000 2.020 659 K HA -0.504 3.900 4.320 0.139 0.000 0.212 659 K C 2.535 179.138 176.600 0.005 0.000 1.050 659 K CA 3.687 60.046 56.287 0.121 0.000 0.929 659 K CB -0.256 32.328 32.500 0.140 0.000 0.714 659 K HN 0.138 8.569 8.250 0.301 0.000 0.443 660 I N -3.509 117.073 120.570 0.021 0.000 2.399 660 I HA -0.503 3.677 4.170 0.016 0.000 0.254 660 I C 1.814 177.906 176.117 -0.042 0.000 1.146 660 I CA 3.648 64.952 61.300 0.008 0.000 1.412 660 I CB -0.319 37.707 38.000 0.043 0.000 1.076 660 I HN 0.235 8.478 8.210 0.055 0.000 0.432 661 Q N -1.015 118.724 119.800 -0.102 0.000 2.389 661 Q HA -0.035 4.383 4.340 -0.091 -0.133 0.198 661 Q C 2.311 178.195 176.000 -0.193 0.000 0.967 661 Q CA 2.382 58.104 55.803 -0.136 0.000 0.863 661 Q CB 0.521 29.172 28.738 -0.144 0.000 0.987 661 Q HN -0.378 7.677 8.270 -0.125 0.140 0.557 662 K N -0.674 119.506 120.400 -0.366 0.000 2.097 662 K HA -0.236 3.915 4.320 -0.280 0.000 0.205 662 K C 1.920 178.410 176.600 -0.185 0.000 1.050 662 K CA 2.551 58.599 56.287 -0.398 0.000 0.938 662 K CB -0.273 31.660 32.500 -0.946 0.000 0.718 662 K HN 0.072 8.021 8.250 -0.501 0.000 0.442 663 E N -1.911 118.220 120.200 -0.116 0.000 2.030 663 E HA -0.195 4.159 4.350 0.006 0.000 0.189 663 E C 1.688 178.275 176.600 -0.022 0.000 0.974 663 E CA 2.220 58.611 56.400 -0.015 0.000 0.807 663 E CB 0.361 30.086 29.700 0.042 0.000 0.771 663 E HN -0.335 7.820 8.360 -0.148 0.116 0.451 664 L N -0.573 120.633 121.223 -0.029 0.000 1.937 664 L HA -0.266 4.067 4.340 -0.012 0.000 0.213 664 L C 2.011 178.862 176.870 -0.032 0.000 1.077 664 L CA 2.980 57.806 54.840 -0.023 0.000 0.758 664 L CB 0.215 42.263 42.059 -0.019 0.000 0.888 664 L HN 0.107 8.315 8.230 -0.035 0.000 0.433 665 E N -2.850 117.323 120.200 -0.044 0.000 2.033 665 E HA -0.155 4.174 4.350 -0.036 0.000 0.189 665 E C 0.753 177.326 176.600 -0.046 0.000 0.979 665 E CA 0.841 57.215 56.400 -0.043 0.000 0.802 665 E CB 0.074 29.745 29.700 -0.047 0.000 0.763 665 E HN -0.030 8.299 8.360 -0.053 0.000 0.449 666 E N 0.000 120.163 120.200 -0.061 0.000 0.000 666 E HA 0.000 4.321 4.350 -0.048 0.000 0.000 666 E CA 0.000 56.366 56.400 -0.057 0.000 0.000 666 E CB 0.000 29.651 29.700 -0.081 0.000 0.000 666 E HN 0.000 8.314 8.360 -0.077 0.000 0.000