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 2gmo_1_A DATA FIRST_RESID 685 DATA SEQUENCE GVESAVLRGF LILGKEDRRY GPALSINELS NLAKGEKANV LIGQGDVVLV DATA SEQUENCE MKRKRDSSIL TDSQTATKRI RMAIN 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 685 G HA2 0.000 nan 3.960 nan 0.000 0.000 685 G HA3 0.000 3.975 3.960 0.026 0.000 0.000 685 G C 0.000 174.911 174.900 0.018 0.000 0.000 685 G CA 0.000 45.112 45.100 0.019 0.000 0.000 686 V N 4.280 124.201 119.914 0.011 0.000 2.626 686 V HA -0.431 3.695 4.120 0.009 0.000 0.252 686 V C 0.937 177.032 176.094 0.003 0.000 1.067 686 V CA 3.105 65.409 62.300 0.007 0.000 1.081 686 V CB 0.286 32.110 31.823 0.002 0.000 0.686 686 V HN 0.257 8.453 8.190 0.009 0.000 0.468 687 E N -0.894 119.307 120.200 0.001 0.000 2.015 687 E HA -0.268 4.067 4.350 -0.025 0.000 0.191 687 E C 2.084 178.681 176.600 -0.005 0.000 0.991 687 E CA 3.284 59.676 56.400 -0.013 0.000 0.802 687 E CB -0.416 29.273 29.700 -0.018 0.000 0.759 687 E HN 0.293 8.628 8.360 0.005 0.028 0.447 688 S N -0.914 114.804 115.700 0.030 0.000 2.428 688 S HA -0.219 4.314 4.470 0.105 0.000 0.230 688 S C 1.488 176.133 174.600 0.075 0.000 1.014 688 S CA 2.595 60.845 58.200 0.083 0.000 0.957 688 S CB -0.858 62.406 63.200 0.108 0.000 0.784 688 S HN -0.067 8.261 8.310 0.030 0.000 0.499 689 A N 2.777 125.623 122.820 0.043 0.000 1.859 689 A HA -0.310 4.033 4.320 0.038 0.000 0.217 689 A C 1.597 179.202 177.584 0.035 0.000 1.198 689 A CA 3.069 55.127 52.037 0.035 0.000 0.629 689 A CB -0.559 18.453 19.000 0.021 0.000 0.830 689 A HN -0.278 7.771 8.150 0.032 0.120 0.446 690 V N -5.085 114.842 119.914 0.022 0.000 2.287 690 V HA -0.404 3.726 4.120 0.017 0.000 0.248 690 V C 1.658 177.774 176.094 0.036 0.000 1.053 690 V CA 2.743 65.054 62.300 0.017 0.000 1.027 690 V CB -0.937 30.884 31.823 -0.003 0.000 0.646 690 V HN -0.832 7.366 8.190 0.013 0.000 0.447 691 L N -2.121 119.133 121.223 0.051 0.000 2.079 691 L HA -0.365 4.026 4.340 0.085 0.000 0.210 691 L C 1.165 178.142 176.870 0.179 0.000 1.081 691 L CA 1.679 56.595 54.840 0.126 0.000 0.752 691 L CB 0.056 42.217 42.059 0.171 0.000 0.896 691 L HN -0.966 7.281 8.230 0.029 0.000 0.433 692 R N -6.314 114.266 120.500 0.134 0.000 3.531 692 R HA -0.363 4.017 4.340 0.067 0.000 0.280 692 R C -0.544 175.803 176.300 0.078 0.000 1.130 692 R CA 1.109 57.261 56.100 0.087 0.000 0.757 692 R CB -2.188 28.147 30.300 0.057 0.000 1.218 692 R HN 0.426 8.559 8.270 0.115 0.206 0.454 693 G N -4.933 103.938 108.800 0.117 0.000 4.791 693 G HA2 0.076 3.985 3.960 -0.085 0.000 0.219 693 G HA3 0.076 3.952 3.960 -0.139 0.000 0.219 693 G C -2.464 172.258 174.900 -0.297 0.000 0.699 693 G CA 0.564 45.618 45.100 -0.076 0.000 1.017 693 G HN -0.398 8.013 8.290 0.224 0.013 0.670 694 F N -1.826 118.118 119.950 -0.011 0.000 2.664 694 F HA 0.451 5.054 4.527 -0.015 -0.085 0.329 694 F C -1.939 173.856 175.800 -0.009 0.000 1.090 694 F CA -1.338 56.655 58.000 -0.013 0.000 0.978 694 F CB 4.224 43.215 39.000 -0.016 0.000 1.378 694 F HN -0.875 7.579 8.300 0.258 0.000 0.495 695 L N -1.976 119.372 121.223 0.208 0.000 2.313 695 L HA 0.316 4.707 4.340 0.087 0.000 0.268 695 L C -0.644 176.285 176.870 0.098 0.000 1.010 695 L CA -2.076 52.830 54.840 0.110 0.000 0.814 695 L CB 4.078 46.179 42.059 0.070 0.000 1.304 695 L HN 0.185 8.553 8.230 0.276 0.028 0.441 696 I N 2.126 122.733 120.570 0.062 0.000 2.294 696 I HA 0.099 4.410 4.170 0.043 -0.116 0.295 696 I C -0.700 175.442 176.117 0.042 0.000 1.098 696 I CA -1.467 59.860 61.300 0.045 0.000 1.277 696 I CB -2.190 35.830 38.000 0.032 0.000 1.434 696 I HN 0.253 8.495 8.210 0.053 0.000 0.498 697 L N 7.558 128.808 121.223 0.044 0.000 2.185 697 L HA 0.346 4.793 4.340 0.048 -0.078 0.202 697 L C -0.175 176.717 176.870 0.037 0.000 1.234 697 L CA 0.059 54.927 54.840 0.047 0.000 1.175 697 L CB 0.869 42.964 42.059 0.060 0.000 1.136 697 L HN -0.081 8.174 8.230 0.042 0.000 0.643 698 G N -5.042 103.780 108.800 0.036 0.000 2.317 698 G HA2 0.089 4.091 3.960 0.020 0.000 0.293 698 G HA3 0.089 4.314 3.960 0.029 -0.248 0.293 698 G C -3.052 171.865 174.900 0.029 0.000 1.287 698 G CA 0.145 45.262 45.100 0.028 0.000 0.850 698 G HN -0.858 7.456 8.290 0.040 0.000 0.515 699 K N 0.459 120.872 120.400 0.022 0.000 2.535 699 K HA 0.460 4.923 4.320 0.024 -0.128 0.242 699 K C -1.035 175.579 176.600 0.024 0.000 1.210 699 K CA -1.207 55.093 56.287 0.021 0.000 1.178 699 K CB -1.393 31.114 32.500 0.012 0.000 1.778 699 K HN 0.266 8.527 8.250 0.019 0.000 0.372 700 E N 0.752 120.973 120.200 0.036 0.000 2.368 700 E HA -0.024 4.337 4.350 0.019 0.000 0.257 700 E C -1.682 174.944 176.600 0.044 0.000 1.022 700 E CA -0.817 55.600 56.400 0.029 0.000 0.886 700 E CB 1.447 31.159 29.700 0.020 0.000 1.740 700 E HN -0.590 7.748 8.360 0.049 0.051 0.456 701 D N -1.163 119.242 120.400 0.007 0.000 2.723 701 D HA -0.242 4.335 4.640 -0.105 0.000 0.236 701 D C 0.212 176.499 176.300 -0.022 0.000 1.138 701 D CA 1.004 54.979 54.000 -0.043 0.000 0.676 701 D CB -0.647 40.160 40.800 0.012 0.000 1.069 701 D HN 0.348 8.714 8.370 -0.006 0.000 0.430 702 R N -2.287 118.208 120.500 -0.008 0.000 2.341 702 R HA -0.334 4.044 4.340 0.063 0.000 0.213 702 R C 1.928 178.221 176.300 -0.010 0.000 1.082 702 R CA 1.610 57.721 56.100 0.018 0.000 1.017 702 R CB -0.346 29.959 30.300 0.009 0.000 0.860 702 R HN 0.141 8.398 8.270 -0.015 0.003 0.473 703 R N -0.412 120.026 120.500 -0.102 0.000 2.200 703 R HA -0.268 4.027 4.340 -0.076 0.000 0.234 703 R C 1.516 177.756 176.300 -0.100 0.000 1.127 703 R CA 2.522 58.540 56.100 -0.138 0.000 0.989 703 R CB -0.543 29.619 30.300 -0.231 0.000 0.869 703 R HN -0.053 8.049 8.270 -0.134 0.088 0.459 704 Y N -4.025 116.277 120.300 0.004 0.000 2.263 704 Y HA -0.218 4.336 4.550 0.007 0.000 0.292 704 Y C 0.476 176.378 175.900 0.003 0.000 1.130 704 Y CA 1.106 59.209 58.100 0.005 0.000 1.179 704 Y CB 0.276 38.740 38.460 0.007 0.000 0.998 704 Y HN -0.670 7.519 8.280 -0.074 0.047 0.532 705 G N -0.991 107.902 108.800 0.156 0.000 2.421 705 G HA2 -0.252 3.749 3.960 0.068 0.000 0.300 705 G HA3 -0.252 3.745 3.960 0.062 0.000 0.300 705 G C -1.218 173.726 174.900 0.074 0.000 0.974 705 G CA 0.289 45.441 45.100 0.086 0.000 1.062 705 G HN -0.553 7.724 8.290 0.150 0.103 0.514 706 P HA -0.040 4.399 4.420 0.031 0.000 0.209 706 P C -0.415 176.892 177.300 0.012 0.000 1.158 706 P CA 0.129 63.248 63.100 0.032 0.000 0.899 706 P CB 1.379 33.082 31.700 0.005 0.000 0.756 707 A N -0.872 121.950 122.820 0.004 0.000 2.791 707 A HA -0.310 4.144 4.320 -0.013 -0.142 0.292 707 A C -0.153 177.421 177.584 -0.017 0.000 1.487 707 A CA 0.786 52.819 52.037 -0.007 0.000 0.760 707 A CB -2.127 16.874 19.000 0.002 0.000 1.031 707 A HN -0.180 7.974 8.150 0.007 0.000 0.503 708 L N -5.209 115.997 121.223 -0.027 0.000 2.770 708 L HA 0.398 4.726 4.340 -0.021 0.000 0.229 708 L C -0.034 176.810 176.870 -0.043 0.000 1.173 708 L CA -1.142 53.680 54.840 -0.030 0.000 0.871 708 L CB 0.162 42.204 42.059 -0.028 0.000 1.682 708 L HN -0.479 7.723 8.230 -0.033 0.008 0.523 709 S N -3.065 112.610 115.700 -0.041 0.000 2.722 709 S HA 0.178 4.614 4.470 -0.056 0.000 0.292 709 S C 1.217 175.776 174.600 -0.067 0.000 1.135 709 S CA -1.842 56.329 58.200 -0.049 0.000 1.003 709 S CB 1.359 64.539 63.200 -0.032 0.000 1.067 709 S HN -0.203 8.089 8.310 -0.031 0.000 0.546 710 I N 2.671 123.193 120.570 -0.079 0.000 2.252 710 I HA -0.287 3.782 4.170 -0.169 0.000 0.245 710 I C 1.204 177.299 176.117 -0.037 0.000 1.102 710 I CA 2.200 63.439 61.300 -0.101 0.000 1.385 710 I CB -0.013 37.927 38.000 -0.099 0.000 1.064 710 I HN 0.423 8.592 8.210 -0.069 0.000 0.414 711 N N -1.126 117.563 118.700 -0.018 0.000 2.334 711 N HA -0.294 4.456 4.740 0.015 0.000 0.187 711 N C 0.758 176.275 175.510 0.013 0.000 1.016 711 N CA 2.615 55.667 53.050 0.004 0.000 0.879 711 N CB 0.000 38.487 38.487 -0.000 0.000 0.965 711 N HN -0.305 8.060 8.380 -0.026 0.000 0.438 712 E N -2.794 117.408 120.200 0.002 0.000 2.364 712 E HA -0.036 4.324 4.350 0.016 0.000 0.196 712 E C 1.701 178.319 176.600 0.031 0.000 0.990 712 E CA 0.459 56.865 56.400 0.010 0.000 0.886 712 E CB -0.137 29.560 29.700 -0.005 0.000 0.866 712 E HN -0.451 7.716 8.360 -0.015 0.184 0.493 713 L N 0.918 122.155 121.223 0.024 0.000 2.129 713 L HA -0.279 4.094 4.340 0.055 0.000 0.212 713 L C 2.342 179.383 176.870 0.284 0.000 1.087 713 L CA 2.553 57.446 54.840 0.087 0.000 0.757 713 L CB -0.380 41.598 42.059 -0.134 0.000 0.896 713 L HN -0.567 7.515 8.230 -0.015 0.139 0.434 714 S N -2.726 113.096 115.700 0.203 0.000 2.453 714 S HA -0.255 4.329 4.470 0.190 0.000 0.231 714 S C 0.774 175.419 174.600 0.075 0.000 1.005 714 S CA 2.359 60.650 58.200 0.153 0.000 0.949 714 S CB 0.025 63.285 63.200 0.100 0.000 0.774 714 S HN -0.453 7.909 8.310 0.135 0.029 0.510 715 N N -0.959 117.778 118.700 0.062 0.000 2.467 715 N HA -0.073 4.680 4.740 0.022 0.000 0.184 715 N C 0.204 175.731 175.510 0.028 0.000 1.106 715 N CA 0.563 53.632 53.050 0.032 0.000 0.892 715 N CB 0.523 39.024 38.487 0.023 0.000 0.969 715 N HN -0.247 8.010 8.380 0.068 0.164 0.454 716 L N -0.041 121.212 121.223 0.051 0.000 2.461 716 L HA -0.168 4.182 4.340 0.016 0.000 0.259 716 L C -1.230 175.645 176.870 0.009 0.000 1.248 716 L CA 0.742 55.604 54.840 0.036 0.000 0.823 716 L CB 0.426 42.537 42.059 0.087 0.000 1.111 716 L HN -0.822 7.270 8.230 0.087 0.190 0.516 717 A N -0.928 121.889 122.820 -0.004 0.000 2.337 717 A HA 0.181 4.491 4.320 -0.017 0.000 0.329 717 A C -0.796 176.773 177.584 -0.024 0.000 1.146 717 A CA -1.188 50.841 52.037 -0.014 0.000 0.800 717 A CB 1.532 20.528 19.000 -0.007 0.000 1.220 717 A HN 0.221 8.367 8.150 -0.007 0.000 0.472 718 K N 2.193 122.572 120.400 -0.036 0.000 2.440 718 K HA -0.392 3.888 4.320 -0.067 0.000 0.270 718 K C 1.569 178.155 176.600 -0.023 0.000 0.980 718 K CA 1.353 57.612 56.287 -0.046 0.000 0.953 718 K CB 0.111 32.581 32.500 -0.051 0.000 0.925 718 K HN 0.352 8.581 8.250 -0.035 0.000 0.497 719 G N 2.650 111.438 108.800 -0.019 0.000 2.189 719 G HA2 -0.492 3.470 3.960 0.004 0.000 0.267 719 G HA3 -0.492 3.471 3.960 0.006 0.000 0.267 719 G C -0.991 173.920 174.900 0.018 0.000 0.975 719 G CA 0.686 45.788 45.100 0.003 0.000 0.644 719 G HN 0.481 8.751 8.290 -0.033 0.000 0.537 720 E N -0.498 119.702 120.200 -0.000 0.000 2.259 720 E HA 0.344 4.706 4.350 0.020 0.000 0.257 720 E C -1.419 175.142 176.600 -0.065 0.000 0.998 720 E CA -1.994 54.392 56.400 -0.023 0.000 0.866 720 E CB 2.489 32.160 29.700 -0.048 0.000 1.220 720 E HN -0.646 7.603 8.360 -0.011 0.104 0.415 721 K N -1.902 118.354 120.400 -0.241 0.000 2.349 721 K HA 0.930 5.423 4.320 -0.084 -0.223 0.243 721 K C -1.095 175.213 176.600 -0.487 0.000 1.058 721 K CA -2.164 53.956 56.287 -0.277 0.000 0.871 721 K CB 3.650 36.054 32.500 -0.160 0.000 1.337 721 K HN 0.025 8.042 8.250 -0.388 0.000 0.469 722 A N -1.649 120.991 122.820 -0.299 0.000 2.547 722 A HA 0.164 4.279 4.320 -0.341 0.000 0.300 722 A C -2.569 174.944 177.584 -0.118 0.000 1.061 722 A CA -0.042 51.850 52.037 -0.241 0.000 0.808 722 A CB 2.174 21.075 19.000 -0.165 0.000 1.304 722 A HN -0.117 8.012 8.150 -0.166 -0.078 0.393 723 N N 4.682 123.350 118.700 -0.053 0.000 2.431 723 N HA -0.041 4.817 4.740 -0.016 -0.127 0.265 723 N C -1.420 174.061 175.510 -0.049 0.000 1.184 723 N CA 1.244 54.283 53.050 -0.018 0.000 0.943 723 N CB 0.258 38.764 38.487 0.032 0.000 1.080 723 N HN 0.210 8.568 8.380 -0.037 0.000 0.477 724 V N -3.057 116.815 119.914 -0.070 0.000 2.789 724 V HA 0.532 4.611 4.120 -0.069 0.000 0.311 724 V C -0.938 175.116 176.094 -0.068 0.000 1.073 724 V CA -2.463 59.786 62.300 -0.085 0.000 0.921 724 V CB 3.225 34.960 31.823 -0.146 0.000 1.009 724 V HN 0.520 8.555 8.190 -0.068 0.113 0.426 725 L N 2.312 123.502 121.223 -0.054 0.000 2.439 725 L HA 0.283 4.837 4.340 -0.034 -0.234 0.269 725 L C 0.667 177.508 176.870 -0.049 0.000 1.179 725 L CA 0.255 55.070 54.840 -0.041 0.000 0.828 725 L CB 0.093 42.134 42.059 -0.031 0.000 1.106 725 L HN 0.452 8.650 8.230 -0.053 0.000 0.467 726 I N -3.854 116.694 120.570 -0.038 0.000 4.081 726 I HA 0.348 4.490 4.170 -0.046 0.000 0.333 726 I C -0.125 175.976 176.117 -0.025 0.000 1.413 726 I CA -0.920 60.358 61.300 -0.037 0.000 1.110 726 I CB 0.783 38.763 38.000 -0.034 0.000 1.082 726 I HN -0.149 8.043 8.210 -0.030 0.000 0.402 727 G N -0.144 108.643 108.800 -0.022 0.000 4.983 727 G HA2 0.021 3.972 3.960 -0.016 0.000 0.209 727 G HA3 0.021 3.973 3.960 -0.013 0.000 0.209 727 G C -0.770 174.122 174.900 -0.014 0.000 0.863 727 G CA 0.655 45.745 45.100 -0.016 0.000 0.793 727 G HN -0.281 7.938 8.290 -0.023 0.058 0.341 728 Q N -2.352 117.439 119.800 -0.016 0.000 2.468 728 Q HA -0.304 4.027 4.340 -0.015 0.000 0.256 728 Q C -0.379 175.615 176.000 -0.010 0.000 0.984 728 Q CA 0.704 56.499 55.803 -0.013 0.000 1.110 728 Q CB -1.823 26.908 28.738 -0.012 0.000 1.527 728 Q HN 0.017 8.275 8.270 -0.020 0.000 0.535 729 G N -4.255 104.538 108.800 -0.010 0.000 2.371 729 G HA2 -0.015 3.941 3.960 -0.007 0.000 0.177 729 G HA3 -0.015 3.941 3.960 -0.007 0.000 0.177 729 G C -1.673 173.223 174.900 -0.007 0.000 1.427 729 G CA 0.269 45.365 45.100 -0.008 0.000 0.739 729 G HN -0.240 7.996 8.290 -0.013 0.046 1.033 730 D N 2.273 122.667 120.400 -0.009 0.000 2.414 730 D HA 0.222 4.859 4.640 -0.005 0.000 0.232 730 D C -1.224 175.069 176.300 -0.011 0.000 1.070 730 D CA -0.301 53.694 54.000 -0.008 0.000 0.839 730 D CB 1.584 42.379 40.800 -0.008 0.000 1.079 730 D HN -0.163 8.200 8.370 -0.012 0.000 0.521 731 V N 4.606 124.516 119.914 -0.006 0.000 2.334 731 V HA -0.017 4.095 4.120 -0.014 0.000 0.267 731 V C -1.568 174.526 176.094 -0.001 0.000 1.040 731 V CA -0.246 62.051 62.300 -0.006 0.000 0.866 731 V CB -0.184 31.639 31.823 -0.000 0.000 1.019 731 V HN 0.511 8.699 8.190 -0.003 0.000 0.468 732 V N 3.453 123.362 119.914 -0.009 0.000 2.789 732 V HA 0.694 4.943 4.120 0.014 -0.121 0.311 732 V C -1.279 174.808 176.094 -0.011 0.000 1.073 732 V CA -2.378 59.922 62.300 -0.001 0.000 0.921 732 V CB 3.377 35.198 31.823 -0.003 0.000 1.009 732 V HN -0.151 8.026 8.190 -0.021 0.000 0.426 733 L N -0.273 120.957 121.223 0.013 0.000 2.421 733 L HA 0.796 5.332 4.340 -0.040 -0.220 0.263 733 L C -0.429 176.436 176.870 -0.008 0.000 1.122 733 L CA -1.487 53.352 54.840 -0.003 0.000 0.804 733 L CB 0.507 42.594 42.059 0.048 0.000 1.150 733 L HN 0.366 8.617 8.230 0.036 0.000 0.457 734 V N -7.239 112.657 119.914 -0.031 0.000 3.096 734 V HA 0.517 4.768 4.120 0.044 -0.104 0.319 734 V C -1.042 175.125 176.094 0.121 0.000 1.103 734 V CA -3.187 59.133 62.300 0.035 0.000 1.016 734 V CB 3.016 34.804 31.823 -0.057 0.000 1.090 734 V HN 0.092 8.149 8.190 -0.068 0.093 0.449 735 M N 1.519 121.232 119.600 0.187 0.000 2.134 735 M HA 0.461 5.164 4.480 0.102 -0.163 0.310 735 M C -0.413 175.962 176.300 0.124 0.000 0.966 735 M CA -1.960 53.420 55.300 0.133 0.000 0.922 735 M CB 2.977 35.625 32.600 0.081 0.000 1.537 735 M HN -0.261 8.152 8.290 0.206 0.000 0.424 736 K N 5.149 125.577 120.400 0.047 0.000 2.181 736 K HA -0.028 4.043 4.320 -0.415 0.000 0.239 736 K C 0.423 176.942 176.600 -0.134 0.000 1.073 736 K CA -0.392 55.796 56.287 -0.166 0.000 0.839 736 K CB 0.025 32.428 32.500 -0.161 0.000 1.116 736 K HN -0.360 7.930 8.250 0.066 0.000 0.518 737 R N -0.162 120.227 120.500 -0.185 0.000 2.694 737 R HA -0.096 4.187 4.340 -0.095 0.000 0.268 737 R C 1.402 177.661 176.300 -0.069 0.000 1.061 737 R CA 0.345 56.375 56.100 -0.116 0.000 1.133 737 R CB 0.401 30.626 30.300 -0.125 0.000 1.020 737 R HN 0.414 8.525 8.270 -0.266 0.000 0.475 738 K N -0.719 119.654 120.400 -0.045 0.000 2.459 738 K HA -0.054 4.252 4.320 -0.024 0.000 0.193 738 K C -0.023 176.560 176.600 -0.029 0.000 1.030 738 K CA 1.015 57.285 56.287 -0.028 0.000 1.026 738 K CB -0.059 32.431 32.500 -0.016 0.000 0.809 738 K HN 0.512 8.736 8.250 -0.043 0.000 0.504 739 R N -0.563 119.914 120.500 -0.038 0.000 4.982 739 R HA -0.004 4.317 4.340 -0.032 0.000 0.042 739 R C -2.127 174.148 176.300 -0.042 0.000 0.779 739 R CA 0.325 56.404 56.100 -0.034 0.000 1.886 739 R CB 1.090 31.375 30.300 -0.024 0.000 1.254 739 R HN -0.244 7.936 8.270 -0.048 0.062 0.432 740 D N -1.473 118.903 120.400 -0.040 0.000 2.977 740 D HA 0.263 4.871 4.640 -0.054 0.000 0.220 740 D C -2.288 173.987 176.300 -0.041 0.000 1.267 740 D CA -0.248 53.726 54.000 -0.043 0.000 0.884 740 D CB 1.787 42.567 40.800 -0.033 0.000 1.667 740 D HN -0.270 8.079 8.370 -0.035 0.000 0.536 741 S N 4.527 120.198 115.700 -0.049 0.000 2.558 741 S HA 0.257 4.709 4.470 -0.031 0.000 0.277 741 S C -0.163 174.410 174.600 -0.044 0.000 1.143 741 S CA -0.265 57.910 58.200 -0.042 0.000 0.865 741 S CB 2.071 65.245 63.200 -0.043 0.000 1.102 741 S HN -0.079 8.195 8.310 -0.059 0.000 0.454 742 S N 0.708 116.391 115.700 -0.029 0.000 2.357 742 S HA -0.123 4.331 4.470 -0.027 0.000 0.221 742 S C 1.334 175.922 174.600 -0.021 0.000 1.031 742 S CA 2.445 60.631 58.200 -0.024 0.000 0.982 742 S CB 0.302 63.494 63.200 -0.013 0.000 0.853 742 S HN 0.398 8.694 8.310 -0.023 0.000 0.458 743 I N -9.392 111.169 120.570 -0.014 0.000 4.240 743 I HA 0.259 4.566 4.170 0.004 -0.135 0.331 743 I C -1.721 174.395 176.117 -0.002 0.000 1.381 743 I CA -0.929 60.370 61.300 -0.000 0.000 1.136 743 I CB 1.235 39.242 38.000 0.011 0.000 1.137 743 I HN -0.449 7.753 8.210 -0.014 0.000 0.411 744 L N 0.181 121.393 121.223 -0.019 0.000 2.932 744 L HA -0.296 4.028 4.340 -0.027 0.000 0.604 744 L C -1.063 175.808 176.870 0.002 0.000 1.002 744 L CA -0.193 54.635 54.840 -0.019 0.000 1.316 744 L CB -0.304 41.734 42.059 -0.035 0.000 1.668 744 L HN -0.552 7.664 8.230 -0.024 0.000 0.803 745 T N 6.217 120.771 114.554 -0.000 0.000 2.822 745 T HA -0.162 4.193 4.350 0.008 0.000 0.288 745 T C -1.224 173.483 174.700 0.013 0.000 0.991 745 T CA 1.874 63.978 62.100 0.006 0.000 1.176 745 T CB 0.431 69.300 68.868 0.003 0.000 0.951 745 T HN 0.033 8.269 8.240 -0.007 0.000 0.526 746 D N 2.407 122.817 120.400 0.018 0.000 2.798 746 D HA 0.309 4.962 4.640 0.021 0.000 0.308 746 D C -2.040 174.272 176.300 0.019 0.000 1.187 746 D CA -1.463 52.550 54.000 0.023 0.000 1.033 746 D CB 1.755 42.576 40.800 0.035 0.000 1.445 746 D HN -0.250 8.130 8.370 0.017 0.000 0.550 747 S N -3.370 112.342 115.700 0.020 0.000 2.556 747 S HA 0.074 4.597 4.470 0.015 -0.044 0.280 747 S C 0.072 174.682 174.600 0.017 0.000 1.141 747 S CA -0.632 57.577 58.200 0.016 0.000 0.883 747 S CB 1.350 64.558 63.200 0.013 0.000 1.103 747 S HN -0.369 7.956 8.310 0.024 0.000 0.453 748 Q N 5.244 125.052 119.800 0.014 0.000 2.444 748 Q HA -0.003 4.345 4.340 0.014 0.000 0.206 748 Q C -0.000 176.006 176.000 0.011 0.000 0.948 748 Q CA 1.217 57.028 55.803 0.012 0.000 0.946 748 Q CB -0.511 28.233 28.738 0.010 0.000 1.027 748 Q HN 0.530 8.827 8.270 0.013 -0.020 0.513 749 T N 0.064 114.624 114.554 0.011 0.000 2.995 749 T HA -0.214 4.141 4.350 0.008 0.000 0.269 749 T C -0.461 174.245 174.700 0.010 0.000 1.091 749 T CA 1.367 63.473 62.100 0.010 0.000 1.128 749 T CB -0.026 68.847 68.868 0.009 0.000 0.891 749 T HN -0.766 7.385 8.240 0.012 0.096 0.492 750 A N 1.225 124.053 122.820 0.013 0.000 2.431 750 A HA 0.427 4.754 4.320 0.013 0.000 0.318 750 A C -1.031 176.563 177.584 0.016 0.000 1.330 750 A CA -0.813 51.233 52.037 0.014 0.000 0.804 750 A CB 0.575 19.585 19.000 0.016 0.000 1.135 750 A HN -0.826 7.290 8.150 0.014 0.042 0.483 751 T N 3.606 118.168 114.554 0.014 0.000 3.044 751 T HA -0.117 4.242 4.350 0.015 0.000 0.255 751 T C 1.101 175.811 174.700 0.016 0.000 1.073 751 T CA 2.670 64.779 62.100 0.014 0.000 1.125 751 T CB 0.720 69.594 68.868 0.010 0.000 0.908 751 T HN 0.405 8.652 8.240 0.012 0.000 0.480 752 K N -0.033 120.377 120.400 0.016 0.000 2.032 752 K HA -0.298 4.031 4.320 0.016 0.000 0.209 752 K C 0.549 177.163 176.600 0.023 0.000 1.048 752 K CA 3.208 59.505 56.287 0.017 0.000 0.927 752 K CB 0.166 32.674 32.500 0.014 0.000 0.712 752 K HN 0.237 8.496 8.250 0.014 0.000 0.441 753 R N -5.918 114.597 120.500 0.025 0.000 2.907 753 R HA 0.026 4.412 4.340 0.038 -0.024 0.266 753 R C -1.634 174.685 176.300 0.030 0.000 1.031 753 R CA -1.242 54.877 56.100 0.032 0.000 0.904 753 R CB 2.146 32.465 30.300 0.032 0.000 1.358 753 R HN -0.707 7.576 8.270 0.021 0.000 0.438 754 I N -2.937 117.654 120.570 0.034 0.000 3.021 754 I HA 0.230 4.534 4.170 0.030 -0.116 0.303 754 I C 0.309 176.440 176.117 0.024 0.000 1.044 754 I CA -1.072 60.247 61.300 0.031 0.000 1.266 754 I CB 1.168 39.190 38.000 0.037 0.000 1.447 754 I HN 0.177 8.410 8.210 0.040 0.000 0.593 755 R N -0.150 120.362 120.500 0.021 0.000 2.391 755 R HA 0.040 4.389 4.340 0.016 0.000 0.249 755 R C -0.730 175.579 176.300 0.015 0.000 0.957 755 R CA 0.185 56.295 56.100 0.016 0.000 1.093 755 R CB -0.599 29.709 30.300 0.014 0.000 1.156 755 R HN 0.085 8.369 8.270 0.022 0.000 0.526 756 M N -1.147 118.463 119.600 0.017 0.000 2.572 756 M HA 0.157 4.644 4.480 0.012 0.000 0.299 756 M C -1.780 174.531 176.300 0.017 0.000 1.205 756 M CA -0.940 54.369 55.300 0.015 0.000 0.876 756 M CB 3.356 35.963 32.600 0.013 0.000 1.728 756 M HN -0.870 7.332 8.290 0.021 0.100 0.458 757 A N 3.557 126.385 122.820 0.015 0.000 2.271 757 A HA 0.260 4.592 4.320 0.020 0.000 0.317 757 A C -1.020 176.574 177.584 0.016 0.000 1.245 757 A CA -0.974 51.072 52.037 0.016 0.000 0.857 757 A CB 0.868 19.876 19.000 0.013 0.000 1.175 757 A HN 0.125 8.282 8.150 0.012 0.000 0.512 758 I N 2.989 123.572 120.570 0.021 0.000 2.339 758 I HA 0.089 4.268 4.170 0.014 0.000 0.290 758 I C -0.530 175.600 176.117 0.021 0.000 0.994 758 I CA -1.254 60.058 61.300 0.020 0.000 1.191 758 I CB -0.175 37.840 38.000 0.025 0.000 1.343 758 I HN 0.264 8.490 8.210 0.026 0.000 0.458 759 N N 0.000 118.709 118.700 0.016 0.000 1.763 759 N HA 0.000 4.751 4.740 0.019 0.000 0.220 759 N CA 0.000 53.059 53.050 0.015 0.000 0.885 759 N CB 0.000 38.494 38.487 0.012 0.000 1.341 759 N HN 0.000 8.387 8.380 0.012 0.000 0.667