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 1rlf_1_A DATA FIRST_RESID 646 DATA SEQUENCE GSSDCRIIRV QMELGEDGSV YKSILVTSQD KAPSVISRVL KKNNRDSAVA DATA SEQUENCE SEFELVQLLP GDRELTIPHS ANVFYAMDGA SHDFLLRQRR 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 646 G HA2 0.000 nan 3.960 nan 0.000 0.244 646 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 646 G C 0.000 174.907 174.900 0.012 0.000 0.946 646 G CA 0.000 45.105 45.100 0.009 0.000 0.502 647 S N -0.545 115.163 115.700 0.012 0.000 2.370 647 S HA -0.126 4.353 4.470 0.014 0.000 0.226 647 S C 0.282 174.893 174.600 0.019 0.000 1.033 647 S CA 1.326 59.535 58.200 0.014 0.000 1.011 647 S CB 0.228 63.435 63.200 0.013 0.000 0.852 647 S HN 0.139 8.456 8.310 0.011 0.000 0.457 648 S N -0.175 115.536 115.700 0.020 0.000 2.565 648 S HA 0.110 4.597 4.470 0.029 0.000 0.290 648 S C -1.291 173.326 174.600 0.027 0.000 1.150 648 S CA -0.690 57.525 58.200 0.025 0.000 1.058 648 S CB 1.293 64.508 63.200 0.025 0.000 1.032 648 S HN -0.624 7.689 8.310 0.017 0.007 0.510 649 D N 1.526 121.947 120.400 0.035 0.000 2.457 649 D HA 0.413 5.069 4.640 0.027 0.000 0.240 649 D C -1.402 174.925 176.300 0.045 0.000 1.041 649 D CA -0.352 53.669 54.000 0.035 0.000 0.861 649 D CB 3.880 44.701 40.800 0.035 0.000 1.394 649 D HN 0.183 8.577 8.370 0.040 0.000 0.473 650 C N -2.622 116.702 119.300 0.040 0.000 2.802 650 C HA 0.770 5.352 4.460 0.070 -0.080 0.307 650 C C -1.212 173.806 174.990 0.047 0.000 1.222 650 C CA -2.440 56.608 59.018 0.051 0.000 1.580 650 C CB 3.841 31.604 27.740 0.039 0.000 2.119 650 C HN 0.136 8.383 8.230 0.028 0.000 0.479 651 R N 0.717 121.266 120.500 0.081 0.000 2.803 651 R HA 0.485 4.813 4.340 -0.020 0.000 0.276 651 R C -1.995 174.282 176.300 -0.039 0.000 0.978 651 R CA -1.628 54.506 56.100 0.057 0.000 0.939 651 R CB 3.404 33.882 30.300 0.297 0.000 1.179 651 R HN 0.540 8.779 8.270 0.111 0.097 0.472 652 I N -3.782 116.576 120.570 -0.353 0.000 2.648 652 I HA 0.576 4.679 4.170 -0.111 0.000 0.304 652 I C -1.866 173.880 176.117 -0.618 0.000 1.009 652 I CA -2.022 59.092 61.300 -0.310 0.000 1.114 652 I CB 3.457 41.342 38.000 -0.191 0.000 1.293 652 I HN 0.037 7.976 8.210 -0.452 0.000 0.449 653 I N -0.776 119.697 120.570 -0.161 0.000 2.785 653 I HA 0.903 5.199 4.170 -0.068 -0.167 0.302 653 I C -2.575 173.626 176.117 0.139 0.000 1.069 653 I CA -2.827 58.510 61.300 0.061 0.000 1.045 653 I CB 4.168 42.339 38.000 0.286 0.000 1.236 653 I HN 0.198 8.390 8.210 -0.031 0.000 0.429 654 R N 5.923 126.577 120.500 0.257 0.000 2.510 654 R HA 0.959 5.649 4.340 0.167 -0.250 0.294 654 R C -2.220 174.285 176.300 0.340 0.000 1.056 654 R CA -1.015 55.210 56.100 0.208 0.000 0.918 654 R CB 3.678 34.032 30.300 0.090 0.000 1.187 654 R HN 1.119 9.508 8.270 0.393 0.117 0.437 655 V N 6.279 126.334 119.914 0.234 0.000 3.046 655 V HA 0.795 5.335 4.120 0.338 -0.218 0.316 655 V C -1.396 174.733 176.094 0.058 0.000 1.104 655 V CA -2.791 59.622 62.300 0.189 0.000 1.006 655 V CB 4.184 36.017 31.823 0.018 0.000 1.058 655 V HN 1.107 9.252 8.190 0.150 0.136 0.440 656 Q N 0.199 120.011 119.800 0.019 0.000 2.444 656 Q HA 0.325 4.620 4.340 -0.015 0.036 0.251 656 Q C -1.524 174.445 176.000 -0.053 0.000 0.939 656 Q CA -1.303 54.498 55.803 -0.002 0.000 0.740 656 Q CB 2.575 31.343 28.738 0.051 0.000 1.308 656 Q HN 0.061 8.259 8.270 0.027 0.088 0.461 657 M N 7.452 127.003 119.600 -0.082 0.000 2.113 657 M HA 0.297 4.854 4.480 -0.092 -0.132 0.352 657 M C -1.413 174.894 176.300 0.011 0.000 1.170 657 M CA -0.333 54.934 55.300 -0.055 0.000 1.053 657 M CB 1.967 34.555 32.600 -0.020 0.000 1.601 657 M HN 0.693 8.920 8.290 -0.104 0.000 0.459 658 E N 7.823 128.041 120.200 0.030 0.000 2.411 658 E HA 0.336 5.042 4.350 0.046 -0.329 0.204 658 E C -1.573 175.059 176.600 0.054 0.000 1.059 658 E CA -1.229 55.197 56.400 0.044 0.000 1.112 658 E CB 0.560 30.283 29.700 0.038 0.000 1.168 658 E HN -0.044 8.330 8.360 0.024 0.000 0.445 659 L N -2.308 118.957 121.223 0.070 0.000 2.403 659 L HA 0.343 4.715 4.340 0.054 0.000 0.253 659 L C -2.123 174.787 176.870 0.066 0.000 1.045 659 L CA -0.693 54.188 54.840 0.068 0.000 0.845 659 L CB 3.615 45.724 42.059 0.084 0.000 1.447 659 L HN -0.716 7.490 8.230 0.081 0.073 0.411 660 G N -0.734 108.094 108.800 0.046 0.000 2.339 660 G HA2 -0.197 3.778 3.960 0.024 0.000 0.381 660 G HA3 -0.197 3.785 3.960 0.036 0.000 0.381 660 G C -1.188 173.726 174.900 0.024 0.000 1.400 660 G CA -0.114 45.005 45.100 0.032 0.000 1.002 660 G HN -0.454 7.861 8.290 0.041 0.000 0.633 661 E N -2.571 117.639 120.200 0.015 0.000 2.153 661 E HA -0.264 4.094 4.350 0.013 0.000 0.194 661 E C -0.459 176.152 176.600 0.019 0.000 0.988 661 E CA 2.606 59.014 56.400 0.014 0.000 0.811 661 E CB 0.035 29.739 29.700 0.008 0.000 0.746 661 E HN 0.243 8.610 8.360 0.011 0.000 0.466 662 D N -2.149 118.264 120.400 0.022 0.000 2.454 662 D HA 0.042 4.698 4.640 0.026 0.000 0.219 662 D C -0.277 176.044 176.300 0.035 0.000 1.081 662 D CA -0.600 53.416 54.000 0.027 0.000 0.867 662 D CB 1.229 42.045 40.800 0.027 0.000 1.054 662 D HN -0.145 8.220 8.370 0.021 0.017 0.500 663 G N -0.415 108.406 108.800 0.036 0.000 3.044 663 G HA2 -0.312 3.885 3.960 0.047 0.000 0.648 663 G HA3 -0.312 3.674 3.960 0.044 0.000 0.648 663 G C -1.017 173.910 174.900 0.046 0.000 1.620 663 G CA 0.292 45.418 45.100 0.043 0.000 1.109 663 G HN -0.394 7.821 8.290 0.032 0.094 0.587 664 S N -0.598 115.128 115.700 0.043 0.000 2.840 664 S HA 0.407 4.928 4.470 0.086 0.000 0.307 664 S C -0.970 173.670 174.600 0.067 0.000 1.180 664 S CA -1.286 56.941 58.200 0.045 0.000 0.846 664 S CB 3.412 66.582 63.200 -0.050 0.000 1.233 664 S HN -0.365 7.970 8.310 0.043 0.000 0.548 665 V N -5.329 114.661 119.914 0.127 0.000 3.544 665 V HA 0.405 4.575 4.120 0.084 0.000 0.298 665 V C -1.787 174.437 176.094 0.216 0.000 1.580 665 V CA -0.561 61.827 62.300 0.146 0.000 1.122 665 V CB 0.691 32.611 31.823 0.161 0.000 0.951 665 V HN 0.347 8.652 8.190 0.193 0.000 0.448 666 Y N -3.780 116.533 120.300 0.022 0.000 2.744 666 Y HA 0.251 4.869 4.550 0.025 -0.053 0.330 666 Y C -2.298 173.620 175.900 0.030 0.000 1.263 666 Y CA -1.442 56.673 58.100 0.025 0.000 1.065 666 Y CB 2.365 40.837 38.460 0.020 0.000 1.306 666 Y HN -1.029 7.202 8.280 -0.082 0.000 0.459 667 K N -0.357 120.014 120.400 -0.048 0.000 2.426 667 K HA 0.049 4.175 4.320 -0.322 0.000 0.332 667 K C -2.694 173.964 176.600 0.098 0.000 1.275 667 K CA 0.348 56.557 56.287 -0.129 0.000 1.121 667 K CB 1.724 34.138 32.500 -0.143 0.000 1.395 667 K HN 0.273 8.681 8.250 0.262 0.000 0.468 668 S N 7.212 123.004 115.700 0.153 0.000 2.561 668 S HA 0.806 5.549 4.470 0.122 -0.200 0.303 668 S C -1.204 173.457 174.600 0.101 0.000 1.110 668 S CA -1.210 57.071 58.200 0.133 0.000 1.034 668 S CB 1.311 64.602 63.200 0.152 0.000 1.010 668 S HN 0.235 8.654 8.310 0.181 0.000 0.482 669 I N 6.074 126.698 120.570 0.092 0.000 2.894 669 I HA 0.265 4.480 4.170 0.076 0.000 0.302 669 I C -2.420 173.744 176.117 0.079 0.000 1.188 669 I CA -1.329 60.022 61.300 0.086 0.000 1.014 669 I CB 4.137 42.196 38.000 0.098 0.000 1.242 669 I HN 0.460 8.728 8.210 0.098 0.000 0.430 670 L N 5.528 126.792 121.223 0.069 0.000 2.367 670 L HA 0.128 4.490 4.340 0.037 0.000 0.275 670 L C -2.014 174.913 176.870 0.095 0.000 1.129 670 L CA 0.275 55.150 54.840 0.060 0.000 0.839 670 L CB -0.056 42.031 42.059 0.047 0.000 1.133 670 L HN 0.252 8.521 8.230 0.065 0.000 0.453 671 V N 6.962 126.940 119.914 0.106 0.000 2.628 671 V HA 0.178 4.404 4.120 0.177 0.000 0.306 671 V C -0.986 175.188 176.094 0.133 0.000 1.045 671 V CA -1.582 60.816 62.300 0.164 0.000 0.905 671 V CB 4.304 36.267 31.823 0.234 0.000 0.997 671 V HN 0.248 8.480 8.190 0.070 0.000 0.436 672 T N 3.726 118.358 114.554 0.130 0.000 2.849 672 T HA 0.173 4.575 4.350 0.087 0.000 0.276 672 T C 1.113 175.888 174.700 0.125 0.000 0.971 672 T CA -1.241 60.921 62.100 0.104 0.000 0.949 672 T CB 1.392 70.310 68.868 0.083 0.000 1.093 672 T HN 0.142 8.468 8.240 0.144 0.000 0.545 673 S N 0.906 116.671 115.700 0.110 0.000 2.400 673 S HA -0.342 4.205 4.470 0.129 0.000 0.232 673 S C 0.575 175.284 174.600 0.182 0.000 1.025 673 S CA 3.241 61.520 58.200 0.132 0.000 0.993 673 S CB -0.068 63.199 63.200 0.111 0.000 0.808 673 S HN 0.127 8.491 8.310 0.089 0.000 0.478 674 Q N -4.907 114.977 119.800 0.141 0.000 2.157 674 Q HA 0.076 4.524 4.340 0.181 0.000 0.229 674 Q C -1.769 174.286 176.000 0.092 0.000 0.827 674 Q CA -0.866 55.005 55.803 0.114 0.000 1.055 674 Q CB 0.241 28.998 28.738 0.032 0.000 1.157 674 Q HN -0.003 8.312 8.270 0.109 0.020 0.482 675 D N 1.069 121.550 120.400 0.135 0.000 2.274 675 D HA 0.070 4.757 4.640 0.078 0.000 0.239 675 D C -1.059 175.352 176.300 0.185 0.000 1.104 675 D CA -0.634 53.443 54.000 0.129 0.000 0.840 675 D CB 1.259 42.142 40.800 0.138 0.000 1.100 675 D HN -0.742 7.557 8.370 0.158 0.166 0.477 676 K N 7.104 127.554 120.400 0.082 0.000 2.229 676 K HA 0.109 4.407 4.320 -0.036 0.000 0.247 676 K C -0.606 175.944 176.600 -0.084 0.000 1.117 676 K CA -0.830 55.437 56.287 -0.033 0.000 1.036 676 K CB -1.176 31.272 32.500 -0.087 0.000 1.654 676 K HN 0.407 8.682 8.250 0.042 0.000 0.405 677 A N 2.726 125.561 122.820 0.025 0.000 2.460 677 A HA 0.483 4.794 4.320 -0.014 0.000 0.258 677 A C -1.165 176.376 177.584 -0.073 0.000 1.300 677 A CA -0.839 51.217 52.037 0.031 0.000 0.913 677 A CB -1.166 17.941 19.000 0.178 0.000 1.031 677 A HN -0.081 8.248 8.150 0.299 0.000 0.512 678 P HA -0.109 4.141 4.420 -0.283 0.000 0.225 678 P C 0.790 177.944 177.300 -0.244 0.000 1.148 678 P CA 1.911 64.715 63.100 -0.493 0.000 0.779 678 P CB -0.390 30.730 31.700 -0.967 0.000 0.780 679 S N -1.980 113.609 115.700 -0.184 0.000 2.528 679 S HA -0.052 4.381 4.470 -0.061 0.000 0.219 679 S C 1.384 175.961 174.600 -0.038 0.000 0.985 679 S CA 2.546 60.694 58.200 -0.086 0.000 0.914 679 S CB -0.043 63.105 63.200 -0.087 0.000 0.776 679 S HN -0.117 8.007 8.310 -0.222 0.053 0.526 680 V N 3.924 123.820 119.914 -0.029 0.000 2.720 680 V HA -0.314 3.805 4.120 -0.001 0.000 0.256 680 V C 0.330 176.428 176.094 0.007 0.000 1.082 680 V CA 2.410 64.709 62.300 -0.000 0.000 1.101 680 V CB -0.471 31.365 31.823 0.022 0.000 0.693 680 V HN -0.042 7.939 8.190 -0.044 0.183 0.479 681 I N -1.331 119.244 120.570 0.009 0.000 2.264 681 I HA -0.546 3.634 4.170 0.016 0.000 0.248 681 I C 1.564 177.716 176.117 0.058 0.000 1.111 681 I CA 4.042 65.366 61.300 0.039 0.000 1.382 681 I CB -0.744 37.298 38.000 0.070 0.000 1.060 681 I HN -0.755 7.413 8.210 -0.010 0.037 0.418 682 S N 0.122 115.849 115.700 0.045 0.000 2.368 682 S HA -0.426 4.039 4.470 -0.009 0.000 0.225 682 S C 1.581 176.176 174.600 -0.008 0.000 1.030 682 S CA 3.843 62.045 58.200 0.003 0.000 0.999 682 S CB -0.046 63.143 63.200 -0.020 0.000 0.844 682 S HN -0.188 8.036 8.310 0.039 0.110 0.459 683 R N -0.547 119.950 120.500 -0.004 0.000 2.148 683 R HA -0.180 4.154 4.340 -0.010 0.000 0.227 683 R C 2.418 178.718 176.300 -0.001 0.000 1.103 683 R CA 2.723 58.820 56.100 -0.005 0.000 0.983 683 R CB -0.685 29.613 30.300 -0.003 0.000 0.874 683 R HN -0.858 7.411 8.270 -0.002 0.000 0.451 684 V N 1.688 121.605 119.914 0.004 0.000 2.548 684 V HA -0.330 3.792 4.120 0.003 0.000 0.249 684 V C 1.753 177.848 176.094 0.000 0.000 1.055 684 V CA 3.691 65.992 62.300 0.002 0.000 1.065 684 V CB -0.639 31.182 31.823 -0.003 0.000 0.681 684 V HN 0.026 8.094 8.190 0.008 0.126 0.462 685 L N 0.293 121.519 121.223 0.005 0.000 1.944 685 L HA -0.355 3.991 4.340 0.010 0.000 0.218 685 L C 2.826 179.692 176.870 -0.007 0.000 1.075 685 L CA 3.239 58.079 54.840 0.001 0.000 0.767 685 L CB -1.530 40.520 42.059 -0.016 0.000 0.890 685 L HN 0.355 8.366 8.230 0.010 0.226 0.434 686 K N -2.788 117.605 120.400 -0.012 0.000 2.057 686 K HA -0.295 4.018 4.320 -0.012 0.000 0.207 686 K C 2.857 179.455 176.600 -0.003 0.000 1.049 686 K CA 3.107 59.388 56.287 -0.010 0.000 0.931 686 K CB -0.302 32.190 32.500 -0.013 0.000 0.714 686 K HN -0.656 7.584 8.250 -0.016 0.000 0.440 687 K N -1.245 119.155 120.400 -0.000 0.000 2.148 687 K HA -0.236 4.088 4.320 0.006 0.000 0.204 687 K C 1.016 177.622 176.600 0.009 0.000 1.050 687 K CA 2.609 58.899 56.287 0.005 0.000 0.942 687 K CB 0.241 32.745 32.500 0.007 0.000 0.724 687 K HN -0.596 7.653 8.250 -0.002 0.000 0.446 688 N N -4.699 114.005 118.700 0.006 0.000 2.275 688 N HA 0.200 4.950 4.740 0.017 0.000 0.236 688 N C -0.482 175.032 175.510 0.008 0.000 1.154 688 N CA -0.913 52.142 53.050 0.008 0.000 0.866 688 N CB 0.650 39.134 38.487 -0.006 0.000 1.093 688 N HN 0.475 8.628 8.380 0.002 0.228 0.515 689 N N -0.810 117.893 118.700 0.006 0.000 2.461 689 N HA -0.102 4.849 4.740 0.007 -0.207 0.188 689 N C 0.093 175.610 175.510 0.010 0.000 1.134 689 N CA 1.020 54.074 53.050 0.006 0.000 0.878 689 N CB -0.215 38.270 38.487 -0.002 0.000 0.972 689 N HN -0.465 7.730 8.380 0.004 0.187 0.456 690 R N -2.778 117.731 120.500 0.014 0.000 2.237 690 R HA 0.021 4.437 4.340 0.014 -0.068 0.195 690 R C -0.653 175.662 176.300 0.025 0.000 0.956 690 R CA 0.794 56.905 56.100 0.017 0.000 1.029 690 R CB 0.653 30.963 30.300 0.016 0.000 0.972 690 R HN -0.154 8.046 8.270 0.015 0.079 0.493 691 D N -3.894 116.525 120.400 0.031 0.000 2.626 691 D HA 0.186 4.851 4.640 0.042 0.000 0.274 691 D C 0.118 176.449 176.300 0.052 0.000 1.045 691 D CA 1.076 55.103 54.000 0.045 0.000 0.925 691 D CB 1.886 42.721 40.800 0.057 0.000 1.260 691 D HN -0.592 7.795 8.370 0.028 0.000 0.490 692 S N -0.571 115.153 115.700 0.040 0.000 3.161 692 S HA 0.119 4.710 4.470 0.049 -0.091 0.214 692 S C -1.374 173.238 174.600 0.019 0.000 1.105 692 S CA 0.096 58.310 58.200 0.024 0.000 1.369 692 S CB 1.630 64.813 63.200 -0.029 0.000 0.959 692 S HN -0.386 7.943 8.310 0.032 0.000 0.572 693 A N -1.444 121.382 122.820 0.010 0.000 2.257 693 A HA 0.112 4.607 4.320 0.037 -0.153 0.289 693 A C -0.370 177.228 177.584 0.024 0.000 1.095 693 A CA -0.517 51.540 52.037 0.033 0.000 0.836 693 A CB 1.518 20.558 19.000 0.068 0.000 1.111 693 A HN -0.221 7.920 8.150 -0.016 0.000 0.497 694 V N -2.271 117.654 119.914 0.018 0.000 3.350 694 V HA 0.100 4.217 4.120 -0.005 0.000 0.246 694 V C -0.689 175.385 176.094 -0.034 0.000 1.363 694 V CA 1.121 63.418 62.300 -0.005 0.000 1.162 694 V CB 2.179 33.999 31.823 -0.004 0.000 0.947 694 V HN 0.456 8.662 8.190 0.026 0.000 0.454 695 A N 0.538 123.333 122.820 -0.042 0.000 2.256 695 A HA 0.277 4.520 4.320 -0.127 0.000 0.317 695 A C -0.402 177.034 177.584 -0.245 0.000 1.318 695 A CA -0.873 51.094 52.037 -0.115 0.000 0.894 695 A CB -0.082 18.871 19.000 -0.079 0.000 1.165 695 A HN -0.620 7.524 8.150 -0.010 0.000 0.525 696 S N 2.048 117.479 115.700 -0.448 0.000 2.650 696 S HA -0.171 3.472 4.470 -1.379 0.000 0.219 696 S C 0.068 173.598 174.600 -1.783 0.000 0.960 696 S CA 0.329 57.754 58.200 -1.292 0.000 0.925 696 S CB 0.562 63.301 63.200 -0.768 0.000 0.775 696 S HN 0.509 8.626 8.310 -0.322 0.000 0.525 697 E N 2.530 122.272 120.200 -0.763 0.000 1.858 697 E HA -0.007 4.095 4.350 -0.413 0.000 0.278 697 E C -1.612 174.840 176.600 -0.246 0.000 1.172 697 E CA 0.084 56.222 56.400 -0.438 0.000 1.127 697 E CB -1.377 28.198 29.700 -0.209 0.000 1.084 697 E HN 0.303 8.271 8.360 -0.492 0.097 0.455 698 F N -1.206 118.743 119.950 -0.002 0.000 2.706 698 F HA 0.794 5.516 4.527 0.009 -0.189 0.328 698 F C -2.220 173.589 175.800 0.016 0.000 1.123 698 F CA -4.401 53.603 58.000 0.006 0.000 0.978 698 F CB 2.460 41.462 39.000 0.002 0.000 1.404 698 F HN 0.332 8.164 8.300 -0.722 0.035 0.497 699 E N 0.410 120.796 120.200 0.309 0.000 2.145 699 E HA 0.338 4.808 4.350 0.199 0.000 0.270 699 E C -1.752 174.869 176.600 0.036 0.000 0.906 699 E CA -1.988 54.512 56.400 0.167 0.000 0.761 699 E CB 2.568 32.338 29.700 0.117 0.000 1.116 699 E HN 0.055 8.466 8.360 0.261 0.106 0.408 700 L N 5.174 126.399 121.223 0.002 0.000 2.322 700 L HA 0.685 5.154 4.340 -0.136 -0.210 0.279 700 L C -0.537 176.365 176.870 0.052 0.000 1.036 700 L CA -1.653 53.145 54.840 -0.070 0.000 0.807 700 L CB 1.515 43.474 42.059 -0.167 0.000 1.226 700 L HN 0.464 8.738 8.230 0.072 0.000 0.433 701 V N 2.002 121.968 119.914 0.086 0.000 2.444 701 V HA 0.255 4.429 4.120 0.089 0.000 0.294 701 V C -1.942 174.220 176.094 0.113 0.000 1.022 701 V CA -1.421 60.934 62.300 0.092 0.000 0.850 701 V CB 2.251 34.102 31.823 0.046 0.000 0.992 701 V HN 0.168 8.400 8.190 0.070 0.000 0.426 702 Q N 6.779 126.627 119.800 0.080 0.000 2.214 702 Q HA 0.973 5.284 4.340 -0.447 -0.239 0.251 702 Q C -0.820 175.053 176.000 -0.211 0.000 0.936 702 Q CA -1.573 54.108 55.803 -0.203 0.000 0.894 702 Q CB 3.075 31.725 28.738 -0.146 0.000 1.252 702 Q HN 0.892 9.110 8.270 0.094 0.109 0.448 703 L N 1.588 122.619 121.223 -0.320 0.000 0.685 703 L HA -0.279 3.932 4.340 -0.215 0.000 0.366 703 L C -0.968 175.826 176.870 -0.127 0.000 1.004 703 L CA 0.395 55.118 54.840 -0.194 0.000 1.217 703 L CB 0.451 42.434 42.059 -0.125 0.000 0.449 703 L HN 0.705 8.518 8.230 -0.529 0.100 0.269 704 L N 1.894 123.051 121.223 -0.109 0.000 2.042 704 L HA -0.130 4.171 4.340 -0.064 0.000 0.210 704 L C -0.036 176.804 176.870 -0.049 0.000 1.076 704 L CA 2.868 57.666 54.840 -0.070 0.000 0.749 704 L CB -3.050 38.971 42.059 -0.063 0.000 0.893 704 L HN 0.572 8.729 8.230 -0.122 0.000 0.432 705 P HA -0.025 4.379 4.420 -0.027 0.000 0.223 705 P C -0.539 176.744 177.300 -0.027 0.000 1.151 705 P CA 0.003 63.084 63.100 -0.033 0.000 0.787 705 P CB 0.327 32.007 31.700 -0.033 0.000 0.788 706 G N -0.640 108.139 108.800 -0.035 0.000 3.110 706 G HA2 -0.329 3.675 3.960 -0.026 0.000 0.506 706 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.506 706 G C -1.011 173.880 174.900 -0.015 0.000 1.077 706 G CA -0.067 45.020 45.100 -0.022 0.000 0.960 706 G HN -0.652 7.442 8.290 -0.051 0.166 0.434 707 D N 3.630 124.020 120.400 -0.017 0.000 2.119 707 D HA 0.075 4.715 4.640 0.001 0.000 0.311 707 D C -0.955 175.349 176.300 0.007 0.000 1.155 707 D CA 0.979 54.975 54.000 -0.006 0.000 1.036 707 D CB 2.369 43.158 40.800 -0.019 0.000 1.855 707 D HN -0.099 8.255 8.370 -0.028 0.000 0.523 708 R N 0.787 121.285 120.500 -0.003 0.000 2.460 708 R HA 0.265 4.628 4.340 0.038 0.000 0.303 708 R C -2.038 174.282 176.300 0.034 0.000 0.968 708 R CA -2.077 54.035 56.100 0.020 0.000 0.889 708 R CB 1.952 32.256 30.300 0.006 0.000 1.123 708 R HN -0.640 7.614 8.270 -0.027 0.000 0.455 709 E N 3.550 123.778 120.200 0.046 0.000 2.166 709 E HA 0.105 4.621 4.350 0.072 -0.123 0.275 709 E C -1.639 174.879 176.600 -0.137 0.000 0.941 709 E CA -1.440 54.988 56.400 0.046 0.000 0.784 709 E CB 1.438 31.211 29.700 0.122 0.000 1.115 709 E HN 0.323 8.722 8.360 0.065 0.000 0.399 710 L N 6.498 127.690 121.223 -0.053 0.000 2.959 710 L HA 0.370 4.316 4.340 -0.656 0.000 0.236 710 L C -0.897 175.875 176.870 -0.163 0.000 1.296 710 L CA -1.299 53.392 54.840 -0.248 0.000 1.047 710 L CB -0.731 41.364 42.059 0.060 0.000 1.395 710 L HN 0.120 8.320 8.230 0.105 0.093 0.492 711 T N -1.930 112.620 114.554 -0.007 0.000 2.770 711 T HA 0.102 4.528 4.350 0.127 0.000 0.281 711 T C 1.372 176.234 174.700 0.271 0.000 0.981 711 T CA -1.777 60.440 62.100 0.194 0.000 0.955 711 T CB 1.638 70.659 68.868 0.254 0.000 1.060 711 T HN -0.719 7.431 8.240 -0.054 0.058 0.531 712 I N -4.139 116.560 120.570 0.214 0.000 2.830 712 I HA 0.031 4.267 4.170 0.110 0.000 0.263 712 I C -1.332 174.849 176.117 0.107 0.000 1.230 712 I CA 1.390 62.773 61.300 0.138 0.000 1.480 712 I CB -2.566 35.489 38.000 0.092 0.000 1.095 712 I HN 0.553 8.898 8.210 0.225 0.000 0.455 713 P HA -0.157 4.241 4.420 -0.037 0.000 0.223 713 P C -0.334 176.890 177.300 -0.126 0.000 1.144 713 P CA 0.951 64.019 63.100 -0.053 0.000 0.783 713 P CB -0.527 31.097 31.700 -0.127 0.000 0.771 714 H N -0.512 118.555 119.070 -0.005 0.000 2.671 714 H HA 0.061 4.615 4.556 -0.002 0.000 0.372 714 H C -0.355 174.955 175.328 -0.031 0.000 1.227 714 H CA 0.371 56.411 56.048 -0.013 0.000 1.426 714 H CB 0.804 30.556 29.762 -0.017 0.000 1.480 714 H HN -0.639 7.773 8.280 0.309 0.053 0.611 715 S N 0.354 116.102 115.700 0.081 0.000 2.681 715 S HA -0.011 4.463 4.470 0.007 0.000 0.270 715 S C 0.234 174.831 174.600 -0.006 0.000 1.209 715 S CA -0.028 58.186 58.200 0.022 0.000 0.988 715 S CB 1.047 64.258 63.200 0.018 0.000 1.006 715 S HN -0.079 8.292 8.310 0.102 0.000 0.558 716 A N 1.361 124.164 122.820 -0.028 0.000 1.865 716 A HA -0.289 3.978 4.320 -0.088 0.000 0.217 716 A C 0.365 177.913 177.584 -0.060 0.000 1.191 716 A CA 2.521 54.523 52.037 -0.060 0.000 0.623 716 A CB -0.214 18.759 19.000 -0.046 0.000 0.826 716 A HN 0.337 8.475 8.150 -0.021 0.000 0.444 717 N N -1.959 116.729 118.700 -0.019 0.000 3.059 717 N HA -0.208 4.539 4.740 0.011 0.000 0.321 717 N C -0.523 175.028 175.510 0.068 0.000 1.224 717 N CA 0.180 53.243 53.050 0.022 0.000 1.197 717 N CB -0.647 37.854 38.487 0.025 0.000 1.453 717 N HN 0.153 8.524 8.380 -0.014 0.000 0.544 718 V N 0.539 120.446 119.914 -0.012 0.000 2.581 718 V HA -0.129 4.027 4.120 0.059 0.000 0.240 718 V C 0.445 176.613 176.094 0.123 0.000 1.054 718 V CA 1.126 63.417 62.300 -0.016 0.000 1.076 718 V CB 1.065 32.760 31.823 -0.214 0.000 0.748 718 V HN 0.477 8.548 8.190 -0.096 0.062 0.474 719 F N -0.405 119.553 119.950 0.013 0.000 2.186 719 F HA -0.339 4.215 4.527 -0.106 -0.091 0.299 719 F C 1.783 177.587 175.800 0.007 0.000 1.090 719 F CA 1.821 59.788 58.000 -0.055 0.000 1.307 719 F CB -0.999 37.942 39.000 -0.098 0.000 1.019 719 F HN -0.068 8.185 8.300 -0.079 0.000 0.489 720 Y N -1.979 118.407 120.300 0.143 0.000 2.283 720 Y HA -0.412 4.176 4.550 0.064 0.000 0.285 720 Y C -0.680 175.255 175.900 0.059 0.000 1.176 720 Y CA 2.803 60.947 58.100 0.074 0.000 1.229 720 Y CB -0.404 38.089 38.460 0.055 0.000 0.975 720 Y HN 0.212 8.723 8.280 0.385 0.000 0.537 721 A N -4.074 118.797 122.820 0.085 0.000 2.127 721 A HA 0.003 4.245 4.320 -0.129 0.000 0.204 721 A C 0.451 178.056 177.584 0.034 0.000 1.243 721 A CA 0.729 52.762 52.037 -0.006 0.000 0.887 721 A CB 0.881 19.922 19.000 0.067 0.000 0.933 721 A HN -0.534 7.573 8.150 0.207 0.168 0.479 722 M N -3.606 116.072 119.600 0.130 0.000 2.501 722 M HA -0.081 4.454 4.480 0.091 0.000 0.261 722 M C -0.466 175.810 176.300 -0.040 0.000 1.129 722 M CA 1.457 56.847 55.300 0.150 0.000 1.126 722 M CB 1.481 34.343 32.600 0.435 0.000 1.359 722 M HN 0.179 8.366 8.290 0.211 0.230 0.471 723 D N -2.585 117.694 120.400 -0.203 0.000 2.370 723 D HA 0.012 4.011 4.640 -1.069 0.000 0.230 723 D C 0.929 177.143 176.300 -0.143 0.000 1.143 723 D CA -0.929 52.670 54.000 -0.667 0.000 0.834 723 D CB -0.816 39.393 40.800 -0.985 0.000 0.944 723 D HN -0.129 8.065 8.370 -0.019 0.165 0.504 724 G N -0.476 108.280 108.800 -0.073 0.000 2.514 724 G HA2 -0.292 3.639 3.960 -0.048 0.000 0.217 724 G HA3 -0.292 3.640 3.960 -0.046 0.000 0.217 724 G C -0.675 174.234 174.900 0.016 0.000 1.198 724 G CA 1.541 46.619 45.100 -0.036 0.000 0.780 724 G HN -0.021 8.142 8.290 -0.076 0.081 0.565 725 A N -0.624 122.212 122.820 0.026 0.000 3.369 725 A HA 0.256 4.578 4.320 0.004 0.000 0.186 725 A C -1.455 176.167 177.584 0.063 0.000 1.849 725 A CA -1.466 50.583 52.037 0.020 0.000 0.881 725 A CB 1.032 20.019 19.000 -0.021 0.000 1.850 725 A HN -0.168 7.986 8.150 0.008 0.000 0.656 726 S N -0.069 115.596 115.700 -0.058 0.000 2.614 726 S HA -0.072 4.106 4.470 -0.487 0.000 0.265 726 S C -0.535 173.975 174.600 -0.149 0.000 1.303 726 S CA 0.059 58.109 58.200 -0.249 0.000 1.000 726 S CB 1.061 64.134 63.200 -0.212 0.000 0.935 726 S HN -0.264 8.004 8.310 -0.069 0.000 0.551 727 H N 0.085 119.014 119.070 -0.235 0.000 2.638 727 H HA 0.275 4.511 4.556 -0.533 0.000 0.317 727 H C -1.555 173.499 175.328 -0.456 0.000 1.006 727 H CA -1.220 54.594 56.048 -0.391 0.000 1.222 727 H CB 1.423 31.052 29.762 -0.222 0.000 1.419 727 H HN 0.125 7.839 8.280 -0.943 0.000 0.489 728 D N 3.433 123.402 120.400 -0.719 0.000 2.375 728 D HA 0.951 5.742 4.640 -0.110 -0.217 0.247 728 D C -1.291 174.566 176.300 -0.739 0.000 1.061 728 D CA -1.036 52.697 54.000 -0.446 0.000 0.834 728 D CB 2.854 43.504 40.800 -0.250 0.000 1.247 728 D HN 0.238 8.141 8.370 -0.779 0.000 0.489 729 F N -1.068 118.884 119.950 0.003 0.000 2.643 729 F HA 1.067 5.842 4.527 -0.018 -0.259 0.314 729 F C -0.944 174.825 175.800 -0.051 0.000 1.096 729 F CA -2.046 55.942 58.000 -0.020 0.000 0.953 729 F CB 4.765 43.754 39.000 -0.019 0.000 1.345 729 F HN 1.149 9.553 8.300 0.368 0.117 0.468 730 L N -3.450 117.851 121.223 0.131 0.000 2.410 730 L HA 0.565 5.123 4.340 0.018 -0.207 0.270 730 L C -1.871 174.960 176.870 -0.065 0.000 0.983 730 L CA -0.382 54.472 54.840 0.023 0.000 0.822 730 L CB 2.985 45.056 42.059 0.020 0.000 1.285 730 L HN 0.147 8.463 8.230 0.145 0.000 0.409 731 L N 1.882 123.007 121.223 -0.165 0.000 2.317 731 L HA 0.579 4.902 4.340 -0.334 -0.183 0.281 731 L C -0.488 176.316 176.870 -0.110 0.000 1.024 731 L CA -1.217 53.424 54.840 -0.331 0.000 0.810 731 L CB 1.981 43.554 42.059 -0.811 0.000 1.240 731 L HN 1.006 8.989 8.230 -0.136 0.166 0.427 732 R N 1.339 121.834 120.500 -0.009 0.000 2.320 732 R HA 0.354 4.739 4.340 0.074 0.000 0.319 732 R C -1.044 175.377 176.300 0.202 0.000 0.969 732 R CA -1.769 54.384 56.100 0.089 0.000 0.857 732 R CB 1.064 31.402 30.300 0.064 0.000 1.160 732 R HN 0.240 8.491 8.270 -0.032 0.000 0.491 733 Q N 5.533 125.468 119.800 0.225 0.000 2.262 733 Q HA -0.205 4.378 4.340 0.287 -0.071 0.272 733 Q C 0.089 176.154 176.000 0.109 0.000 1.076 733 Q CA 1.159 57.086 55.803 0.206 0.000 0.905 733 Q CB -0.186 28.637 28.738 0.142 0.000 1.182 733 Q HN 0.652 9.033 8.270 0.184 0.000 0.390 734 R N 6.473 127.028 120.500 0.092 0.000 2.090 734 R HA -0.199 4.175 4.340 0.056 0.000 0.228 734 R C 0.189 176.505 176.300 0.027 0.000 1.110 734 R CA 1.981 58.113 56.100 0.054 0.000 0.973 734 R CB 0.850 31.179 30.300 0.048 0.000 0.869 734 R HN 0.553 8.797 8.270 0.110 0.091 0.440 735 R N 0.000 120.505 120.500 0.008 0.000 2.786 735 R HA 0.000 4.340 4.340 0.001 0.000 0.208 735 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 735 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 735 R HN 0.000 8.259 8.270 0.001 0.011 0.535