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 2v0f_1_A DATA FIRST_RESID 2629 DATA SEQUENCE GSRNPNKLDI NTLTGEERVP VVNKRNGKKM GGAMAPPMKD LPRWLEENPE DATA SEQUENCE FAVAPDWTDI VKQSGFVPES MFDRLLTGPV VRGEGAS 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 2629 G HA2 0.000 nan 3.960 nan 0.000 0.244 2629 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 2629 G C 0.000 174.914 174.900 0.023 0.000 0.946 2629 G CA 0.000 45.111 45.100 0.018 0.000 0.502 2630 S N -0.670 115.045 115.700 0.025 0.000 2.688 2630 S HA 0.174 4.662 4.470 0.031 0.000 0.275 2630 S C -1.840 172.781 174.600 0.035 0.000 1.175 2630 S CA -0.707 57.512 58.200 0.032 0.000 0.818 2630 S CB 1.968 65.191 63.200 0.038 0.000 1.157 2630 S HN -0.447 7.877 8.310 0.024 0.000 0.482 2631 R N 0.090 120.617 120.500 0.044 0.000 2.494 2631 R HA 0.137 4.508 4.340 0.052 0.000 0.284 2631 R C -1.306 175.059 176.300 0.110 0.000 1.525 2631 R CA -0.576 55.558 56.100 0.056 0.000 1.460 2631 R CB 0.249 30.567 30.300 0.030 0.000 1.134 2631 R HN 0.293 8.590 8.270 0.045 0.000 0.592 2632 N N 4.193 122.959 118.700 0.110 0.000 2.515 2632 N HA 0.220 5.087 4.740 0.212 0.000 0.279 2632 N C -0.796 174.809 175.510 0.159 0.000 1.164 2632 N CA -1.944 51.193 53.050 0.145 0.000 0.982 2632 N CB -0.004 38.528 38.487 0.075 0.000 1.170 2632 N HN 0.076 8.502 8.380 0.076 0.000 0.474 2633 P HA 0.159 4.661 4.420 0.136 0.000 0.253 2633 P C -0.245 177.001 177.300 -0.091 0.000 1.459 2633 P CA 0.069 63.174 63.100 0.008 0.000 0.908 2633 P CB 0.051 31.481 31.700 -0.450 0.000 1.470 2634 N N 0.500 119.177 118.700 -0.039 0.000 2.520 2634 N HA -0.188 4.505 4.740 -0.078 0.000 0.185 2634 N C 0.369 175.857 175.510 -0.037 0.000 1.068 2634 N CA 2.051 55.072 53.050 -0.048 0.000 0.911 2634 N CB -0.087 38.386 38.487 -0.024 0.000 0.961 2634 N HN 0.442 8.712 8.380 0.003 0.112 0.446 2635 K N -2.477 117.912 120.400 -0.017 0.000 2.619 2635 K HA 0.225 4.533 4.320 -0.020 0.000 0.201 2635 K C -1.521 175.079 176.600 0.001 0.000 1.090 2635 K CA -0.805 55.477 56.287 -0.009 0.000 1.063 2635 K CB 0.373 32.874 32.500 0.003 0.000 0.810 2635 K HN -0.254 7.936 8.250 -0.001 0.060 0.506 2636 L N 2.315 123.534 121.223 -0.007 0.000 2.295 2636 L HA 0.170 4.529 4.340 0.033 0.000 0.281 2636 L C -1.061 175.794 176.870 -0.024 0.000 1.018 2636 L CA -1.035 53.817 54.840 0.019 0.000 0.841 2636 L CB 0.658 42.779 42.059 0.104 0.000 1.218 2636 L HN -0.725 7.378 8.230 -0.036 0.105 0.424 2637 D N 4.144 124.539 120.400 -0.009 0.000 2.518 2637 D HA -0.140 4.478 4.640 -0.037 0.000 0.270 2637 D C 1.000 177.285 176.300 -0.024 0.000 1.338 2637 D CA 0.489 54.477 54.000 -0.020 0.000 0.983 2637 D CB 0.191 40.990 40.800 -0.002 0.000 1.126 2637 D HN 0.367 8.740 8.370 0.005 0.000 0.543 2638 I N -2.081 118.444 120.570 -0.075 0.000 3.102 2638 I HA -0.355 3.742 4.170 -0.121 0.000 0.278 2638 I C -0.103 176.002 176.117 -0.018 0.000 1.316 2638 I CA 1.632 62.874 61.300 -0.097 0.000 1.425 2638 I CB -0.643 37.259 38.000 -0.165 0.000 1.073 2638 I HN -0.183 7.971 8.210 -0.094 0.000 0.503 2639 N N -0.126 118.574 118.700 0.001 0.000 2.457 2639 N HA -0.138 4.618 4.740 0.026 0.000 0.180 2639 N C 1.004 176.546 175.510 0.053 0.000 1.050 2639 N CA 1.833 54.898 53.050 0.025 0.000 0.906 2639 N CB -0.683 37.812 38.487 0.015 0.000 0.968 2639 N HN -0.269 8.011 8.380 -0.008 0.096 0.445 2640 T N 0.555 115.143 114.554 0.057 0.000 3.361 2640 T HA -0.067 4.318 4.350 0.059 0.000 0.251 2640 T C -0.818 173.937 174.700 0.091 0.000 1.131 2640 T CA -0.555 61.585 62.100 0.067 0.000 1.001 2640 T CB -0.492 68.410 68.868 0.058 0.000 1.003 2640 T HN -0.546 7.682 8.240 0.047 0.040 0.558 2641 L N -0.623 120.679 121.223 0.131 0.000 2.779 2641 L HA 0.127 4.537 4.340 0.117 0.000 0.239 2641 L C -0.497 176.549 176.870 0.292 0.000 1.245 2641 L CA 0.070 55.021 54.840 0.185 0.000 1.064 2641 L CB -1.295 40.916 42.059 0.255 0.000 1.350 2641 L HN -0.856 7.330 8.230 0.118 0.115 0.455 2642 T N -1.235 113.445 114.554 0.209 0.000 3.284 2642 T HA -0.081 4.542 4.350 0.454 0.000 0.252 2642 T C 0.781 175.648 174.700 0.278 0.000 1.144 2642 T CA 0.802 63.088 62.100 0.309 0.000 1.021 2642 T CB -0.548 68.415 68.868 0.159 0.000 0.984 2642 T HN -0.361 7.834 8.240 0.125 0.120 0.545 2643 G N -0.526 108.180 108.800 -0.158 0.000 2.253 2643 G HA2 -0.315 3.517 3.960 -0.213 0.000 0.209 2643 G HA3 -0.315 2.870 3.960 -1.428 -0.082 0.209 2643 G C 0.803 175.519 174.900 -0.306 0.000 0.997 2643 G CA 0.420 45.189 45.100 -0.551 0.000 0.640 2643 G HN -0.203 7.859 8.290 -0.174 0.123 0.496 2644 E N 1.932 122.045 120.200 -0.145 0.000 2.190 2644 E HA -0.036 4.248 4.350 -0.110 0.000 0.191 2644 E C 0.295 176.829 176.600 -0.109 0.000 0.978 2644 E CA 1.116 57.456 56.400 -0.101 0.000 0.839 2644 E CB 0.275 29.951 29.700 -0.040 0.000 0.787 2644 E HN 0.199 8.439 8.360 -0.080 0.072 0.473 2645 E N -0.148 120.000 120.200 -0.087 0.000 2.508 2645 E HA -0.250 4.091 4.350 -0.016 0.000 0.266 2645 E C -0.507 175.990 176.600 -0.172 0.000 1.010 2645 E CA 1.253 57.622 56.400 -0.052 0.000 0.955 2645 E CB 0.696 30.447 29.700 0.085 0.000 0.946 2645 E HN -0.698 7.618 8.360 -0.074 0.000 0.454 2646 R N 1.885 122.261 120.500 -0.207 0.000 2.369 2646 R HA 0.136 4.386 4.340 -0.343 -0.115 0.310 2646 R C -0.274 175.654 176.300 -0.620 0.000 1.141 2646 R CA -1.061 54.835 56.100 -0.340 0.000 1.116 2646 R CB -0.252 29.898 30.300 -0.249 0.000 1.135 2646 R HN 0.418 8.614 8.270 -0.123 0.000 0.529 2647 V N 5.265 124.711 119.914 -0.780 0.000 2.450 2647 V HA -0.087 2.630 4.120 -2.339 0.000 0.281 2647 V C -1.391 174.082 176.094 -1.036 0.000 1.019 2647 V CA -2.864 58.677 62.300 -1.266 0.000 1.062 2647 V CB -0.623 30.736 31.823 -0.773 0.000 0.979 2647 V HN -0.043 7.801 8.190 -0.577 0.000 0.477 2648 P HA 0.233 4.801 4.420 -0.501 -0.449 0.271 2648 P C -1.229 175.807 177.300 -0.441 0.000 1.216 2648 P CA -0.459 62.261 63.100 -0.632 0.000 0.771 2648 P CB 0.473 31.906 31.700 -0.445 0.000 0.864 2649 V N -0.367 119.373 119.914 -0.289 0.000 2.680 2649 V HA 0.883 5.109 4.120 -0.045 -0.133 0.309 2649 V C -1.505 174.718 176.094 0.215 0.000 1.052 2649 V CA -3.054 59.206 62.300 -0.066 0.000 0.908 2649 V CB 3.030 34.727 31.823 -0.211 0.000 1.001 2649 V HN 0.090 8.108 8.190 -0.287 0.000 0.431 2650 V N 1.133 121.206 119.914 0.265 0.000 2.487 2650 V HA 0.694 5.231 4.120 0.249 -0.268 0.298 2650 V C -0.283 175.823 176.094 0.020 0.000 1.028 2650 V CA -3.624 58.793 62.300 0.194 0.000 0.860 2650 V CB 1.338 33.210 31.823 0.083 0.000 0.991 2650 V HN 0.710 8.924 8.190 0.216 0.106 0.427 2651 N N 5.959 124.424 118.700 -0.391 0.000 2.513 2651 N HA -0.028 4.078 4.740 -1.288 -0.138 0.268 2651 N C 1.000 176.279 175.510 -0.384 0.000 1.180 2651 N CA 0.513 52.973 53.050 -0.984 0.000 0.948 2651 N CB 1.643 39.331 38.487 -1.332 0.000 1.083 2651 N HN 0.574 8.729 8.380 -0.159 0.130 0.455 2652 K N 6.235 126.456 120.400 -0.297 0.000 2.155 2652 K HA -0.231 4.031 4.320 -0.097 0.000 0.203 2652 K C 1.479 178.007 176.600 -0.121 0.000 1.052 2652 K CA 2.874 59.077 56.287 -0.140 0.000 0.948 2652 K CB 0.092 32.542 32.500 -0.083 0.000 0.728 2652 K HN 0.483 8.517 8.250 -0.360 0.000 0.448 2653 R N -1.199 119.209 120.500 -0.154 0.000 2.048 2653 R HA -0.146 4.151 4.340 -0.071 0.000 0.221 2653 R C 1.491 177.738 176.300 -0.089 0.000 1.174 2653 R CA 2.275 58.315 56.100 -0.101 0.000 0.971 2653 R CB 0.103 30.349 30.300 -0.090 0.000 0.863 2653 R HN 0.138 8.277 8.270 -0.220 0.000 0.439 2654 N N -3.940 114.693 118.700 -0.112 0.000 2.373 2654 N HA -0.046 4.666 4.740 -0.046 0.000 0.181 2654 N C 0.547 176.020 175.510 -0.062 0.000 1.082 2654 N CA 0.059 53.068 53.050 -0.068 0.000 0.885 2654 N CB 0.321 38.781 38.487 -0.045 0.000 0.977 2654 N HN -0.004 8.278 8.380 -0.162 0.000 0.462 2655 G N 0.074 108.811 108.800 -0.104 0.000 2.157 2655 G HA2 -0.321 3.709 3.960 -0.031 0.000 0.248 2655 G HA3 -0.321 3.764 3.960 -0.074 -0.169 0.248 2655 G C -1.335 173.554 174.900 -0.018 0.000 0.979 2655 G CA -0.087 44.976 45.100 -0.061 0.000 0.650 2655 G HN -0.620 7.454 8.290 -0.168 0.115 0.529 2656 K N 0.137 120.528 120.400 -0.015 0.000 2.440 2656 K HA -0.217 4.171 4.320 0.114 0.000 0.275 2656 K C -0.826 175.913 176.600 0.232 0.000 1.082 2656 K CA 0.327 56.699 56.287 0.142 0.000 1.135 2656 K CB 0.181 32.867 32.500 0.309 0.000 0.864 2656 K HN -0.132 8.013 8.250 -0.093 0.049 0.479 2657 K N 6.547 127.041 120.400 0.157 0.000 2.244 2657 K HA 0.429 5.036 4.320 0.170 -0.185 0.260 2657 K C -0.802 175.853 176.600 0.093 0.000 0.951 2657 K CA -1.185 55.180 56.287 0.130 0.000 0.826 2657 K CB 1.536 34.080 32.500 0.073 0.000 1.108 2657 K HN 0.136 8.456 8.250 0.116 0.000 0.433 2658 M N 6.257 125.886 119.600 0.048 0.000 2.090 2658 M HA 0.286 4.758 4.480 -0.012 0.000 0.277 2658 M C -0.095 176.134 176.300 -0.118 0.000 0.935 2658 M CA -0.812 54.469 55.300 -0.032 0.000 0.966 2658 M CB 2.460 35.028 32.600 -0.054 0.000 1.635 2658 M HN 0.379 8.701 8.290 0.053 0.000 0.446 2659 G N 3.855 112.600 108.800 -0.092 0.000 2.700 2659 G HA2 -0.363 3.555 3.960 -0.069 0.000 0.179 2659 G HA3 -0.363 3.525 3.960 -0.120 0.000 0.179 2659 G C 0.273 175.037 174.900 -0.227 0.000 1.497 2659 G CA 1.968 46.994 45.100 -0.123 0.000 0.839 2659 G HN 0.510 8.770 8.290 -0.050 0.000 0.540 2660 G N -2.404 106.291 108.800 -0.175 0.000 2.748 2660 G HA2 0.134 3.990 3.960 -0.173 0.000 0.204 2660 G HA3 0.134 4.016 3.960 -0.322 -0.116 0.204 2660 G C -0.391 174.406 174.900 -0.172 0.000 1.095 2660 G CA 0.018 44.988 45.100 -0.216 0.000 0.775 2660 G HN 0.136 8.359 8.290 -0.111 0.000 0.531 2661 A N 1.321 124.072 122.820 -0.115 0.000 1.852 2661 A HA -0.137 4.137 4.320 -0.077 0.000 0.217 2661 A C 1.206 178.732 177.584 -0.097 0.000 1.215 2661 A CA 2.020 54.005 52.037 -0.086 0.000 0.641 2661 A CB -0.668 18.299 19.000 -0.055 0.000 0.838 2661 A HN -0.126 7.966 8.150 -0.097 0.000 0.450 2662 M N -2.189 117.352 119.600 -0.098 0.000 2.495 2662 M HA -0.110 4.334 4.480 -0.061 0.000 0.237 2662 M C -0.903 175.302 176.300 -0.158 0.000 1.131 2662 M CA -0.279 54.970 55.300 -0.084 0.000 1.032 2662 M CB 0.148 32.722 32.600 -0.043 0.000 1.513 2662 M HN -0.290 7.945 8.290 -0.093 0.000 0.488 2663 A N -0.996 121.661 122.820 -0.273 0.000 2.332 2663 A HA 0.099 4.050 4.320 -0.616 0.000 0.258 2663 A C -2.052 175.163 177.584 -0.616 0.000 1.087 2663 A CA -1.932 49.797 52.037 -0.514 0.000 0.802 2663 A CB -0.602 18.087 19.000 -0.517 0.000 1.042 2663 A HN -0.400 7.449 8.150 -0.233 0.161 0.489 2664 P HA 0.248 4.331 4.420 -0.561 0.000 0.274 2664 P C -2.567 174.434 177.300 -0.498 0.000 1.231 2664 P CA -1.641 60.971 63.100 -0.812 0.000 0.790 2664 P CB -0.288 30.717 31.700 -1.159 0.000 0.951 2665 P HA 0.424 4.888 4.420 -0.301 -0.225 0.288 2665 P C 1.180 178.296 177.300 -0.307 0.000 1.267 2665 P CA -1.938 60.993 63.100 -0.283 0.000 0.815 2665 P CB 2.162 33.742 31.700 -0.200 0.000 0.989 2666 M N 3.476 122.847 119.600 -0.381 0.000 2.113 2666 M HA -0.396 3.892 4.480 -0.320 0.000 0.255 2666 M C 1.752 177.610 176.300 -0.737 0.000 1.073 2666 M CA 4.564 59.537 55.300 -0.544 0.000 1.091 2666 M CB 0.094 32.249 32.600 -0.742 0.000 1.309 2666 M HN 0.643 8.728 8.290 -0.342 0.000 0.407 2667 K N -3.438 116.512 120.400 -0.749 0.000 2.555 2667 K HA -0.122 4.014 4.320 -0.307 0.000 0.193 2667 K C 0.474 177.032 176.600 -0.069 0.000 1.032 2667 K CA 2.148 58.214 56.287 -0.368 0.000 1.004 2667 K CB -0.543 31.849 32.500 -0.180 0.000 0.804 2667 K HN -0.467 7.290 8.250 -0.649 0.104 0.496 2668 D N -2.239 118.107 120.400 -0.090 0.000 2.525 2668 D HA 0.169 4.837 4.640 0.046 0.000 0.231 2668 D C 0.277 176.609 176.300 0.053 0.000 1.216 2668 D CA -0.502 53.503 54.000 0.008 0.000 0.813 2668 D CB 2.089 42.893 40.800 0.006 0.000 1.108 2668 D HN 0.089 8.139 8.370 -0.179 0.212 0.524 2669 L N 1.123 122.350 121.223 0.006 0.000 2.034 2669 L HA -0.295 4.044 4.340 -0.001 0.000 0.217 2669 L C -1.279 175.688 176.870 0.163 0.000 1.077 2669 L CA 6.149 61.019 54.840 0.049 0.000 0.769 2669 L CB -2.932 39.144 42.059 0.029 0.000 0.890 2669 L HN 0.001 8.081 8.230 -0.064 0.112 0.435 2670 P HA -0.087 4.424 4.420 0.151 0.000 0.218 2670 P C 2.044 179.423 177.300 0.131 0.000 1.149 2670 P CA 2.588 65.774 63.100 0.143 0.000 0.817 2670 P CB -0.319 31.454 31.700 0.123 0.000 0.785 2671 R N -1.304 119.275 120.500 0.131 0.000 2.055 2671 R HA -0.135 4.247 4.340 0.071 0.000 0.226 2671 R C 1.946 178.323 176.300 0.129 0.000 1.135 2671 R CA 3.157 59.320 56.100 0.104 0.000 0.959 2671 R CB -0.075 30.276 30.300 0.086 0.000 0.854 2671 R HN -0.153 8.055 8.270 0.133 0.142 0.431 2672 W N 1.261 122.546 121.300 -0.025 0.000 2.338 2672 W HA -0.311 4.318 4.660 -0.052 0.000 0.304 2672 W C 2.207 178.710 176.519 -0.027 0.000 1.212 2672 W CA 3.564 60.882 57.345 -0.046 0.000 1.264 2672 W CB 0.050 29.464 29.460 -0.077 0.000 1.142 2672 W HN 0.157 8.521 8.180 0.308 0.000 0.512 2673 L N -2.222 119.287 121.223 0.477 0.000 1.994 2673 L HA -0.442 4.213 4.340 0.524 0.000 0.208 2673 L C 2.616 179.540 176.870 0.090 0.000 1.071 2673 L CA 2.992 58.048 54.840 0.359 0.000 0.745 2673 L CB -0.731 41.517 42.059 0.315 0.000 0.892 2673 L HN 0.310 8.698 8.230 0.448 0.110 0.431 2674 E N -1.881 118.361 120.200 0.070 0.000 2.219 2674 E HA -0.347 4.020 4.350 0.027 0.000 0.198 2674 E C 1.899 178.465 176.600 -0.056 0.000 0.998 2674 E CA 2.400 58.809 56.400 0.015 0.000 0.818 2674 E CB -0.501 29.212 29.700 0.022 0.000 0.741 2674 E HN -0.514 7.912 8.360 0.110 0.000 0.477 2675 E N -3.147 116.973 120.200 -0.133 0.000 2.230 2675 E HA -0.075 4.181 4.350 -0.157 0.000 0.192 2675 E C -0.073 176.324 176.600 -0.338 0.000 0.987 2675 E CA 0.913 57.173 56.400 -0.235 0.000 0.841 2675 E CB 0.739 30.256 29.700 -0.306 0.000 0.783 2675 E HN -0.436 7.723 8.360 -0.108 0.136 0.481 2676 N N -1.219 117.222 118.700 -0.432 0.000 2.976 2676 N HA 0.448 5.014 4.740 -0.290 0.000 0.255 2676 N C -1.654 173.829 175.510 -0.046 0.000 1.312 2676 N CA -1.826 50.989 53.050 -0.392 0.000 0.897 2676 N CB 0.479 38.327 38.487 -1.065 0.000 1.184 2676 N HN -0.425 7.562 8.380 -0.378 0.167 0.497 2677 P HA -0.142 4.311 4.420 0.054 0.000 0.223 2677 P C 0.186 177.526 177.300 0.066 0.000 1.151 2677 P CA 1.927 65.051 63.100 0.039 0.000 0.787 2677 P CB 0.255 31.961 31.700 0.010 0.000 0.788 2678 E N -3.405 116.846 120.200 0.085 0.000 2.481 2678 E HA -0.029 4.308 4.350 -0.021 0.000 0.195 2678 E C -0.592 175.965 176.600 -0.072 0.000 1.047 2678 E CA 0.923 57.329 56.400 0.010 0.000 0.867 2678 E CB 0.195 29.888 29.700 -0.011 0.000 0.858 2678 E HN 0.489 8.871 8.360 0.103 0.039 0.513 2679 F N -1.525 118.464 119.950 0.065 0.000 2.523 2679 F HA 0.129 4.847 4.527 0.141 -0.107 0.329 2679 F C -1.988 173.931 175.800 0.199 0.000 1.061 2679 F CA -0.822 57.282 58.000 0.174 0.000 0.967 2679 F CB 3.840 43.057 39.000 0.361 0.000 1.218 2679 F HN -0.544 7.779 8.300 0.348 0.186 0.480 2680 A N -2.218 120.820 122.820 0.364 0.000 2.552 2680 A HA 0.401 4.903 4.320 0.266 -0.023 0.288 2680 A C -2.362 175.343 177.584 0.201 0.000 1.193 2680 A CA -1.589 50.595 52.037 0.245 0.000 0.713 2680 A CB 3.303 22.389 19.000 0.142 0.000 1.305 2680 A HN 0.332 8.709 8.150 0.378 0.000 0.424 2681 V N -1.622 118.375 119.914 0.139 0.000 2.612 2681 V HA 0.355 4.624 4.120 0.009 -0.143 0.301 2681 V C 0.053 176.220 176.094 0.121 0.000 1.046 2681 V CA -2.338 60.011 62.300 0.082 0.000 0.946 2681 V CB 1.316 33.192 31.823 0.088 0.000 1.003 2681 V HN -0.154 8.125 8.190 0.148 0.000 0.459 2682 A N 5.507 128.406 122.820 0.131 0.000 2.547 2682 A HA -0.059 4.344 4.320 0.138 0.000 0.233 2682 A C -0.825 176.886 177.584 0.211 0.000 1.067 2682 A CA -0.484 51.674 52.037 0.202 0.000 0.763 2682 A CB -0.765 18.432 19.000 0.327 0.000 1.007 2682 A HN -0.011 8.159 8.150 0.033 0.000 0.506 2683 P HA -0.260 4.195 4.420 0.059 0.000 0.214 2683 P C 1.474 178.794 177.300 0.035 0.000 1.163 2683 P CA 2.280 65.422 63.100 0.070 0.000 0.889 2683 P CB 0.199 31.925 31.700 0.043 0.000 0.790 2684 D N -1.966 118.436 120.400 0.004 0.000 2.310 2684 D HA -0.123 4.438 4.640 -0.133 0.000 0.212 2684 D C 1.085 177.227 176.300 -0.263 0.000 0.965 2684 D CA 3.646 57.556 54.000 -0.150 0.000 0.879 2684 D CB -0.993 39.672 40.800 -0.224 0.000 0.921 2684 D HN 0.499 8.898 8.370 0.049 0.000 0.510 2685 W N -2.511 118.766 121.300 -0.039 0.000 3.197 2685 W HA -0.022 4.610 4.660 -0.046 0.000 0.274 2685 W C 1.306 177.789 176.519 -0.059 0.000 1.297 2685 W CA 1.898 59.216 57.345 -0.045 0.000 1.662 2685 W CB 0.432 29.866 29.460 -0.043 0.000 1.106 2685 W HN -0.210 7.908 8.180 0.222 0.195 0.663 2686 T N 2.766 117.378 114.554 0.096 0.000 2.777 2686 T HA -0.322 4.043 4.350 0.025 0.000 0.266 2686 T C 1.699 176.323 174.700 -0.127 0.000 1.040 2686 T CA 4.772 66.871 62.100 -0.002 0.000 1.141 2686 T CB -0.408 68.458 68.868 -0.004 0.000 0.868 2686 T HN -0.046 8.036 8.240 0.083 0.208 0.444 2687 D N 1.723 122.051 120.400 -0.120 0.000 2.091 2687 D HA -0.131 4.388 4.640 -0.201 0.000 0.199 2687 D C 2.156 178.365 176.300 -0.151 0.000 0.980 2687 D CA 4.444 58.348 54.000 -0.159 0.000 0.831 2687 D CB 0.094 40.813 40.800 -0.134 0.000 0.987 2687 D HN -0.781 7.535 8.370 -0.090 0.000 0.460 2688 I N -0.307 120.173 120.570 -0.150 0.000 2.099 2688 I HA -0.557 3.535 4.170 -0.130 0.000 0.239 2688 I C 1.983 178.117 176.117 0.029 0.000 1.066 2688 I CA 3.934 65.158 61.300 -0.126 0.000 1.324 2688 I CB 0.001 37.789 38.000 -0.354 0.000 1.037 2688 I HN -0.504 7.593 8.210 -0.190 0.000 0.401 2689 V N -0.704 119.288 119.914 0.131 0.000 2.332 2689 V HA -0.541 3.742 4.120 0.272 0.000 0.248 2689 V C 1.666 177.793 176.094 0.056 0.000 1.055 2689 V CA 4.151 66.561 62.300 0.182 0.000 1.038 2689 V CB -0.751 31.195 31.823 0.205 0.000 0.651 2689 V HN 0.177 8.333 8.190 0.163 0.132 0.450 2690 K N -0.838 119.421 120.400 -0.234 0.000 2.020 2690 K HA -0.433 3.138 4.320 -1.249 0.000 0.212 2690 K C 3.059 179.590 176.600 -0.116 0.000 1.050 2690 K CA 3.814 59.708 56.287 -0.655 0.000 0.929 2690 K CB -0.398 31.583 32.500 -0.865 0.000 0.714 2690 K HN -0.413 7.520 8.250 -0.225 0.183 0.443 2691 Q N -3.446 116.320 119.800 -0.057 0.000 2.369 2691 Q HA -0.174 4.185 4.340 0.032 0.000 0.206 2691 Q C 1.470 177.514 176.000 0.074 0.000 0.963 2691 Q CA 1.846 57.660 55.803 0.017 0.000 0.894 2691 Q CB -0.087 28.644 28.738 -0.012 0.000 0.965 2691 Q HN -0.382 7.830 8.270 -0.096 0.000 0.475 2692 S N -2.756 113.040 115.700 0.159 0.000 2.400 2692 S HA -0.340 4.359 4.470 0.382 0.000 0.234 2692 S C 1.243 175.869 174.600 0.043 0.000 1.049 2692 S CA 2.791 61.190 58.200 0.331 0.000 1.039 2692 S CB -0.096 63.424 63.200 0.534 0.000 0.856 2692 S HN -0.719 7.464 8.310 0.137 0.209 0.465 2693 G N -0.133 108.679 108.800 0.020 0.000 2.284 2693 G HA2 -0.267 3.491 3.960 -0.338 0.000 0.261 2693 G HA3 -0.267 3.675 3.960 -0.030 0.000 0.261 2693 G C 0.284 175.051 174.900 -0.222 0.000 0.997 2693 G CA 1.126 46.126 45.100 -0.167 0.000 0.621 2693 G HN -0.514 7.841 8.290 0.154 0.027 0.534 2694 F N -0.832 119.179 119.950 0.102 0.000 2.473 2694 F HA 0.015 4.582 4.527 0.066 0.000 0.294 2694 F C -0.089 175.771 175.800 0.098 0.000 1.103 2694 F CA 1.160 59.210 58.000 0.084 0.000 1.442 2694 F CB 1.078 40.120 39.000 0.071 0.000 1.097 2694 F HN -0.661 7.662 8.300 0.240 0.122 0.547 2695 V N -0.037 120.083 119.914 0.344 0.000 2.481 2695 V HA 0.175 4.427 4.120 0.220 0.000 0.286 2695 V C -1.988 174.216 176.094 0.184 0.000 1.042 2695 V CA -3.741 58.728 62.300 0.281 0.000 0.928 2695 V CB -0.075 31.966 31.823 0.362 0.000 0.986 2695 V HN -0.566 7.860 8.190 0.392 0.000 0.462 2696 P HA 0.231 4.559 4.420 -0.153 0.000 0.276 2696 P C 0.855 177.801 177.300 -0.591 0.000 1.230 2696 P CA -0.844 62.154 63.100 -0.171 0.000 0.776 2696 P CB 0.808 32.449 31.700 -0.098 0.000 0.888 2697 E N 4.955 124.597 120.200 -0.930 0.000 2.171 2697 E HA -0.458 1.217 4.350 -4.459 0.000 0.197 2697 E C 1.313 177.397 176.600 -0.860 0.000 0.997 2697 E CA 3.374 58.751 56.400 -1.705 0.000 0.810 2697 E CB -1.030 28.216 29.700 -0.757 0.000 0.738 2697 E HN 0.543 8.570 8.360 -0.555 0.000 0.467 2698 S N -2.107 113.347 115.700 -0.410 0.000 2.507 2698 S HA -0.196 4.190 4.470 -0.139 0.000 0.235 2698 S C 0.594 175.135 174.600 -0.098 0.000 0.988 2698 S CA 2.405 60.497 58.200 -0.180 0.000 0.944 2698 S CB -0.441 62.694 63.200 -0.108 0.000 0.762 2698 S HN 0.092 8.157 8.310 -0.366 0.025 0.526 2699 M N 0.263 119.792 119.600 -0.118 0.000 2.382 2699 M HA 0.065 4.584 4.480 0.063 0.000 0.247 2699 M C 0.800 177.235 176.300 0.226 0.000 1.104 2699 M CA 1.151 56.486 55.300 0.058 0.000 1.030 2699 M CB 1.011 33.665 32.600 0.090 0.000 1.424 2699 M HN 0.326 8.234 8.290 -0.285 0.211 0.486 2700 F N -0.111 119.876 119.950 0.063 0.000 2.373 2700 F HA -0.266 4.306 4.527 0.075 0.000 0.300 2700 F C 1.943 177.779 175.800 0.060 0.000 1.080 2700 F CA 0.465 58.503 58.000 0.064 0.000 1.417 2700 F CB -1.592 37.439 39.000 0.053 0.000 1.070 2700 F HN -0.284 7.789 8.300 -0.064 0.189 0.546 2701 D N -0.807 119.729 120.400 0.227 0.000 2.218 2701 D HA -0.191 4.533 4.640 0.139 0.000 0.204 2701 D C 1.356 177.734 176.300 0.130 0.000 0.976 2701 D CA 4.021 58.108 54.000 0.145 0.000 0.853 2701 D CB -0.193 40.665 40.800 0.097 0.000 0.939 2701 D HN 0.262 8.685 8.370 0.190 0.062 0.481 2702 R N -1.942 118.649 120.500 0.151 0.000 2.334 2702 R HA 0.102 4.512 4.340 0.117 0.000 0.216 2702 R C 0.875 177.266 176.300 0.152 0.000 0.905 2702 R CA 0.078 56.264 56.100 0.142 0.000 1.064 2702 R CB -0.030 30.363 30.300 0.154 0.000 1.046 2702 R HN -0.262 7.974 8.270 0.176 0.140 0.508 2703 L N -1.180 120.139 121.223 0.160 0.000 2.610 2703 L HA -0.077 4.348 4.340 0.143 0.000 0.232 2703 L C -1.387 175.542 176.870 0.098 0.000 1.149 2703 L CA 0.115 55.035 54.840 0.132 0.000 0.872 2703 L CB -0.067 42.053 42.059 0.102 0.000 0.992 2703 L HN -0.704 7.429 8.230 0.183 0.207 0.447 2704 L N -6.373 114.905 121.223 0.091 0.000 0.586 2704 L HA -0.350 4.029 4.340 0.064 0.000 0.356 2704 L C 0.137 177.038 176.870 0.051 0.000 0.969 2704 L CA 1.068 55.949 54.840 0.069 0.000 1.223 2704 L CB -0.300 41.802 42.059 0.072 0.000 0.020 2704 L HN -0.867 7.337 8.230 0.101 0.087 0.091 2705 T N 0.757 115.335 114.554 0.039 0.000 2.969 2705 T HA 0.040 4.404 4.350 0.024 0.000 0.250 2705 T C 0.277 174.987 174.700 0.018 0.000 1.021 2705 T CA 0.246 62.362 62.100 0.027 0.000 1.003 2705 T CB 0.679 69.563 68.868 0.026 0.000 1.040 2705 T HN 0.539 8.803 8.240 0.039 0.000 0.492 2706 G N 1.013 109.827 108.800 0.023 0.000 4.426 2706 G HA2 -0.028 3.939 3.960 0.011 0.000 0.182 2706 G HA3 -0.028 3.942 3.960 0.016 0.000 0.182 2706 G C -3.057 171.856 174.900 0.022 0.000 1.373 2706 G CA 0.456 45.566 45.100 0.018 0.000 0.879 2706 G HN -0.042 8.265 8.290 0.030 0.000 0.294 2707 P HA 0.289 4.720 4.420 0.017 0.000 0.274 2707 P C -1.422 175.891 177.300 0.022 0.000 1.231 2707 P CA -0.457 62.654 63.100 0.018 0.000 0.790 2707 P CB 0.627 32.335 31.700 0.013 0.000 0.951 2708 V N 1.696 121.623 119.914 0.021 0.000 3.242 2708 V HA 0.292 4.421 4.120 0.015 0.000 0.298 2708 V C -1.940 174.162 176.094 0.014 0.000 1.352 2708 V CA -1.616 60.696 62.300 0.020 0.000 1.052 2708 V CB 2.951 34.795 31.823 0.034 0.000 1.101 2708 V HN -0.278 7.924 8.190 0.019 0.000 0.446 2709 V N 5.128 125.046 119.914 0.006 0.000 2.347 2709 V HA 0.273 4.396 4.120 0.006 0.000 0.280 2709 V C -2.052 174.048 176.094 0.009 0.000 1.021 2709 V CA -1.561 60.741 62.300 0.003 0.000 0.847 2709 V CB 0.344 32.162 31.823 -0.008 0.000 0.990 2709 V HN 0.412 8.603 8.190 0.001 0.000 0.444 2710 R N 4.663 125.172 120.500 0.014 0.000 2.659 2710 R HA 0.307 4.658 4.340 0.019 0.000 0.290 2710 R C -1.163 175.147 176.300 0.017 0.000 1.253 2710 R CA -0.007 56.105 56.100 0.019 0.000 1.010 2710 R CB 0.486 30.803 30.300 0.028 0.000 1.236 2710 R HN 0.177 8.455 8.270 0.013 0.000 0.413 2711 G N 5.974 114.783 108.800 0.015 0.000 3.110 2711 G HA2 0.049 4.016 3.960 0.011 0.000 0.207 2711 G HA3 0.049 4.017 3.960 0.013 0.000 0.207 2711 G C 0.328 175.236 174.900 0.014 0.000 1.841 2711 G CA 0.032 45.140 45.100 0.013 0.000 0.751 2711 G HN 0.040 8.339 8.290 0.015 0.000 0.771 2712 E N -0.069 120.139 120.200 0.013 0.000 4.646 2712 E HA -0.215 4.142 4.350 0.012 0.000 0.164 2712 E C -0.877 175.730 176.600 0.011 0.000 0.971 2712 E CA 0.939 57.346 56.400 0.013 0.000 2.508 2712 E CB -0.458 29.251 29.700 0.016 0.000 1.645 2712 E HN 0.354 8.720 8.360 0.011 0.000 0.567 2713 G N -0.918 107.888 108.800 0.011 0.000 3.598 2713 G HA2 0.253 4.219 3.960 0.009 0.000 0.320 2713 G HA3 0.253 4.218 3.960 0.008 0.000 0.320 2713 G C -1.566 173.339 174.900 0.008 0.000 1.560 2713 G CA 0.110 45.215 45.100 0.009 0.000 0.904 2713 G HN -0.322 7.865 8.290 0.012 0.110 0.489 2714 A N 2.870 125.695 122.820 0.007 0.000 1.696 2714 A HA 0.252 4.576 4.320 0.007 0.000 0.184 2714 A C -0.328 177.259 177.584 0.005 0.000 1.658 2714 A CA 0.151 52.193 52.037 0.007 0.000 1.194 2714 A CB 0.508 19.512 19.000 0.007 0.000 1.036 2714 A HN 0.087 8.241 8.150 0.007 0.000 0.579 2715 S N 0.000 115.703 115.700 0.005 0.000 2.498 2715 S HA 0.000 4.472 4.470 0.004 0.000 0.327 2715 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2715 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2715 S HN 0.000 8.313 8.310 0.006 0.000 0.517