============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 9 1.000 31.349 48.482 44.665 -99.200 -91.000 TYR 14 0.840 34.419 48.770 51.903 -99.200 -91.000 HIS 25 0.900 24.122 49.507 52.920 -99.200 -91.000 PHE 29 1.000 26.887 48.337 47.287 -99.200 -91.000 HIS 34 0.900 31.144 51.797 38.315 -99.200 -91.000 PHE 38 1.000 30.347 43.443 45.173 -99.200 -91.000 PHE 55 1.000 13.881 36.096 45.314 -99.200 -91.000 TYR 63 0.840 6.723 47.979 37.891 -99.200 -91.000 PHE 70 1.000 23.232 51.780 35.663 -99.200 -91.000 TYR 73 0.840 22.062 44.317 32.392 -99.200 -91.000 PHE 78 1.000 18.252 36.465 42.666 -99.200 -91.000 PHE 79 1.000 12.117 35.842 36.073 -99.200 -91.000 PHE 81 1.000 23.457 31.059 36.014 -99.200 -91.000 HIS 97 0.900 2.774 46.016 37.953 -99.200 -91.000 TYR 106 0.840 16.741 50.451 30.788 -99.200 -91.000 PHE 117 1.000 16.108 30.711 31.531 -99.200 -91.000 HIS 133 0.900 -3.836 45.528 26.161 -99.200 -91.000 HIS 145 0.900 13.328 42.664 19.595 -99.200 -91.000 PHE 161 1.000 -2.645 36.405 23.300 -99.200 -91.000 PHE 166 1.000 0.037 39.167 13.750 -99.200 -91.000 PHE 171 1.000 -0.743 44.244 1.522 -99.200 -91.000 HIS 176 0.900 5.608 47.597 11.912 -99.200 -91.000 TYR 178 0.840 9.936 47.506 15.239 -99.200 -91.000 HIS 189 0.900 9.097 28.623 17.230 -99.200 -91.000 HIS 203 0.900 -0.787 31.067 0.025 -99.200 -91.000 HIS 205 0.900 -3.363 41.644 0.551 -99.200 -91.000 TYR 214 0.840 10.478 46.443 6.416 -99.200 -91.000 TYR 217 0.840 14.526 40.039 4.150 -99.200 -91.000 HIS 221 0.900 9.682 31.071 7.648 -99.200 -91.000 HIS 225 0.900 12.680 27.451 6.922 -99.200 -91.000 HIS 248 0.900 11.330 44.720 -6.992 -99.200 -91.000 PHE 250 1.000 13.632 45.816 -1.467 -99.200 -91.000 HIS 261 0.900 13.958 25.977 -0.730 -99.200 -91.000 HIS 282 0.900 20.917 39.879 -27.701 -99.200 -91.000 TYR 286 0.840 23.008 39.895 -23.896 -99.200 -91.000 TYR 293 0.840 19.585 43.887 -7.200 -99.200 -91.000 TYR 296 0.840 23.400 37.026 -6.548 -99.200 -91.000 HIS 315 0.900 22.172 26.047 -28.793 -99.200 -91.000 HIS 320 0.900 24.352 36.227 -26.062 -99.200 -91.000 TYR 327 0.840 28.140 42.952 -18.010 -99.200 -91.000 TYR 329 0.840 26.383 43.583 -10.770 -99.200 -91.000 HIS 332 0.900 30.382 32.488 -8.310 -99.200 -91.000 TYR 340 0.840 27.758 22.030 -20.752 -99.200 -91.000 TYR 341 0.840 35.237 21.116 -20.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bsbB1 GLY 828 HA2 0.01 -0.01 0.16 -0.51 4.01 3.66 3bsbB1 GLY 828 HA3 0.00 -0.04 0.17 -0.51 4.01 3.64 3bsbB1 ARG 829 H 0.00 0.16 0.06 -0.55 8.46 8.13 3bsbB1 ARG 829 HA -0.01 0.03 0.34 -0.75 4.34 3.95 3bsbB1 SER 830 H -0.00 0.03 0.16 -0.55 8.46 8.10 3bsbB1 SER 830 HA 0.04 0.31 0.83 -0.75 4.49 4.92 3bsbB1 SER 830 HB2 0.08 0.15 0.04 -0.04 3.95 4.19 3bsbB1 SER 830 HB3 0.12 -0.14 0.09 -0.04 3.93 3.96 3bsbB1 ARG 831 H 0.06 0.25 0.15 -0.55 8.46 8.36 3bsbB1 ARG 831 HA 0.04 0.12 0.38 -0.75 4.34 4.12 3bsbB1 LEU 832 H 0.09 0.14 -0.06 -0.55 8.37 7.98 3bsbB1 LEU 832 HA 0.17 0.13 0.32 -0.75 4.35 4.21 3bsbB1 LEU 832 HB2 -0.04 0.07 0.07 -0.04 1.64 1.71 3bsbB1 LEU 832 HB3 -0.00 -0.07 0.03 -0.04 1.64 1.56 3bsbB1 LEU 832 HG 0.13 -0.04 -0.34 -0.04 1.64 1.35 3bsbB1 LEU 832 HD13 -0.18 0.01 -0.01 -0.04 0.93 0.70 3bsbB1 LEU 832 HD23 -0.70 0.02 -0.03 -0.04 0.89 0.14 3bsbB1 LEU 833 H 0.05 0.04 -0.43 -0.55 8.37 7.49 3bsbB1 LEU 833 HA -0.20 0.11 0.51 -0.75 4.35 4.02 3bsbB1 LEU 833 HB2 -0.32 0.01 0.05 -0.04 1.64 1.33 3bsbB1 LEU 833 HB3 -0.09 -0.08 0.15 -0.04 1.64 1.57 3bsbB1 LEU 833 HG -0.16 0.04 -0.19 -0.04 1.64 1.28 3bsbB1 LEU 833 HD13 -0.98 -0.02 0.04 -0.04 0.93 -0.07 3bsbB1 LEU 833 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.56 3bsbB1 GLU 834 H 0.02 0.78 0.07 -0.55 8.60 8.93 3bsbB1 GLU 834 HA -0.00 0.01 0.44 -0.75 4.29 3.99 3bsbB1 GLU 834 HB2 0.02 0.11 0.11 -0.04 2.09 2.28 3bsbB1 GLU 834 HB3 0.01 0.04 -0.13 -0.04 1.99 1.88 3bsbB1 GLU 834 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.23 3bsbB1 GLU 834 HG3 -0.00 0.03 -0.05 -0.04 2.34 2.28 3bsbB1 ASP 835 H 0.07 0.52 -0.24 -0.55 8.40 8.20 3bsbB1 ASP 835 HA 0.01 0.03 0.34 -0.75 4.63 4.25 3bsbB1 ASP 835 HB2 0.20 -0.01 0.14 -0.04 2.71 2.99 3bsbB1 ASP 835 HB3 0.25 -0.01 -0.09 -0.04 2.70 2.80 3bsbB1 PHE 836 H 0.27 0.30 -0.29 -0.55 8.34 8.07 3bsbB1 PHE 836 HA 0.17 0.01 0.39 -0.75 4.62 4.44 3bsbB1 PHE 836 HB2 0.16 0.04 0.09 -0.04 3.15 3.40 3bsbB1 PHE 836 HB3 -0.07 0.09 0.23 -0.04 3.06 3.26 3bsbB1 PHE 836 HD2 -0.14 0.01 -0.06 -0.04 7.28 7.06 3bsbB1 PHE 836 HE2 -0.17 -0.09 -0.26 -0.04 7.38 6.82 3bsbB1 PHE 836 HZ 0.15 0.05 -0.13 -0.04 7.32 7.35 3bsbB1 ARG 837 H 0.02 0.41 -0.29 -0.55 8.46 8.04 3bsbB1 ARG 837 HA -0.41 0.02 0.44 -0.75 4.34 3.65 3bsbB1 ASN 838 H -0.09 0.27 -0.41 -0.55 8.53 7.75 3bsbB1 ASN 838 HA -0.12 0.11 0.54 -0.75 4.76 4.53 3bsbB1 ASN 838 HB2 -0.08 0.07 0.08 -0.04 2.88 2.91 3bsbB1 ASN 838 HB3 -0.08 -0.03 0.14 -0.04 2.79 2.78 3bsbB1 ASN 838 HD21 -0.03 -0.07 -0.12 -0.04 7.03 6.76 3bsbB1 ASN 838 HD22 -0.04 -0.05 -0.08 -0.04 7.74 7.53 3bsbB1 ASN 839 H -0.24 0.30 -0.82 -0.55 8.53 7.23 3bsbB1 ASN 839 HA -0.20 0.08 0.22 -0.75 4.76 4.10 3bsbB1 ASN 839 HB2 -0.15 0.01 -0.31 -0.04 2.88 2.39 3bsbB1 ASN 839 HB3 -0.11 0.14 0.13 -0.04 2.79 2.91 3bsbB1 ASN 839 HD21 -0.05 -0.02 0.05 -0.04 7.03 6.97 3bsbB1 ASN 839 HD22 -0.07 -0.02 0.21 -0.04 7.74 7.82 3bsbB1 ARG 840 H -0.14 0.34 -0.34 -0.55 8.46 7.76 3bsbB1 ARG 840 HA -0.20 0.12 0.44 -0.75 4.34 3.94 3bsbB1 ARG 840 HB2 -0.26 0.30 0.07 -0.04 1.90 1.97 3bsbB1 ARG 840 HB3 -0.51 -0.08 0.14 -0.04 1.80 1.30 3bsbB1 ARG 840 HG2 -0.14 0.11 -0.10 -0.04 1.67 1.50 3bsbB1 ARG 840 HG3 -0.14 -0.07 0.01 -0.04 1.67 1.43 3bsbB1 ARG 840 HD2 -0.11 -0.03 -0.01 -0.04 3.22 3.03 3bsbB1 ARG 840 HD3 -0.19 -0.05 0.03 -0.04 3.22 2.97 3bsbB1 TYR 841 H -0.02 0.15 -1.05 -0.55 8.29 6.81 3bsbB1 TYR 841 HA 0.01 0.11 0.46 -0.75 4.56 4.39 3bsbB1 TYR 841 HB2 0.09 -0.01 -0.01 -0.04 3.06 3.08 3bsbB1 TYR 841 HB3 0.04 -0.10 0.01 -0.04 2.98 2.89 3bsbB1 TYR 841 HD2 0.06 -0.06 -0.16 -0.04 7.15 6.95 3bsbB1 TYR 841 HE2 0.02 -0.04 -0.06 -0.04 6.85 6.72 3bsbB1 PRO 842 HA 0.05 0.12 0.52 -0.51 4.44 4.62 3bsbB1 PRO 842 HB2 0.03 0.02 -0.00 -0.04 2.28 2.29 3bsbB1 PRO 842 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 3bsbB1 PRO 842 HG2 0.04 0.01 -0.02 -0.04 2.03 2.02 3bsbB1 PRO 842 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 3bsbB1 PRO 842 HD2 0.06 0.09 0.05 -0.04 3.68 3.83 3bsbB1 PRO 842 HD3 -0.02 0.27 -0.00 -0.04 3.65 3.86 3bsbB1 ASN 843 H 0.12 0.09 -0.35 -0.55 8.53 7.83 3bsbB1 ASN 843 HA 0.10 0.31 0.88 -0.75 4.76 5.29 3bsbB1 ASN 843 HB2 0.06 -0.03 -0.05 -0.04 2.88 2.82 3bsbB1 ASN 843 HB3 0.07 -0.03 0.15 -0.04 2.79 2.93 3bsbB1 ASN 843 HD21 0.03 0.00 -0.02 -0.04 7.03 7.00 3bsbB1 ASN 843 HD22 0.03 -0.03 -0.00 -0.04 7.74 7.70 3bsbB1 LEU 844 H 0.19 0.33 -0.38 -0.55 8.37 7.96 3bsbB1 LEU 844 HA 0.02 0.03 0.50 -0.75 4.35 4.14 3bsbB1 LEU 844 HB2 0.05 -0.01 0.02 -0.04 1.64 1.67 3bsbB1 LEU 844 HB3 -0.00 0.05 0.03 -0.04 1.64 1.68 3bsbB1 LEU 844 HG -0.25 0.10 -0.25 -0.04 1.64 1.20 3bsbB1 LEU 844 HD13 -0.54 -0.02 -0.07 -0.04 0.93 0.26 3bsbB1 LEU 844 HD23 -0.63 -0.01 -0.09 -0.04 0.89 0.11 3bsbB1 GLN 845 H 0.00 0.08 0.12 -0.55 8.47 8.13 3bsbB1 GLN 845 HA 0.10 0.27 0.75 -0.75 4.36 4.73 3bsbB1 GLN 845 HB2 -0.01 -0.07 0.01 -0.04 2.15 2.04 3bsbB1 GLN 845 HB3 0.00 -0.11 0.10 -0.04 2.02 1.97 3bsbB1 GLN 845 HG2 0.03 0.14 -0.08 -0.04 2.40 2.45 3bsbB1 GLN 845 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.34 3bsbB1 GLN 845 HE21 0.04 0.02 -0.15 -0.04 6.97 6.83 3bsbB1 GLN 845 HE22 0.06 0.20 -0.36 -0.04 7.69 7.55 3bsbB1 LEU 846 H -0.02 0.21 0.11 -0.55 8.37 8.12 3bsbB1 LEU 846 HA 0.01 0.14 0.40 -0.75 4.35 4.15 3bsbB1 LEU 846 HB2 -0.05 -0.04 0.14 -0.04 1.64 1.65 3bsbB1 LEU 846 HB3 -0.04 0.03 -0.10 -0.04 1.64 1.48 3bsbB1 LEU 846 HG -0.18 0.05 -0.05 -0.04 1.64 1.42 3bsbB1 LEU 846 HD13 -0.08 0.02 -0.20 -0.04 0.93 0.64 3bsbB1 LEU 846 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.72 3bsbB1 ARG 847 H -0.03 0.13 0.00 -0.55 8.46 8.01 3bsbB1 ARG 847 HA -0.03 0.05 0.31 -0.75 4.34 3.92 3bsbB1 ARG 847 HB2 -0.02 -0.05 0.09 -0.04 1.90 1.88 3bsbB1 ARG 847 HB3 -0.02 0.09 -0.10 -0.04 1.80 1.72 3bsbB1 ARG 847 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 3bsbB1 ARG 847 HG3 -0.01 0.00 0.07 -0.04 1.67 1.69 3bsbB1 ARG 847 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.15 3bsbB1 ARG 847 HD3 -0.01 0.02 0.04 -0.04 3.22 3.22 3bsbB1 GLU 848 H -0.06 0.03 -1.17 -0.55 8.60 6.86 3bsbB1 GLU 848 HA -0.09 0.15 0.57 -0.75 4.29 4.16 3bsbB1 GLU 848 HB2 -0.12 0.10 0.01 -0.04 2.09 2.04 3bsbB1 GLU 848 HB3 -0.19 0.03 0.03 -0.04 1.99 1.81 3bsbB1 GLU 848 HG2 -0.06 0.05 -0.04 -0.04 2.34 2.25 3bsbB1 GLU 848 HG3 -0.05 -0.10 -0.12 -0.04 2.34 2.03 3bsbB1 ILE 849 H -0.18 0.65 -0.03 -0.55 8.25 8.14 3bsbB1 ILE 849 HA -0.41 0.21 0.82 -0.75 4.18 4.05 3bsbB1 ILE 849 HB -1.03 -0.10 0.03 -0.04 1.89 0.75 3bsbB1 ILE 849 HG12 -0.21 0.13 0.07 -0.04 1.49 1.44 3bsbB1 ILE 849 HG13 -0.25 -0.09 -0.24 -0.04 1.21 0.59 3bsbB1 ILE 849 HG23 -0.85 0.04 -0.13 -0.04 0.93 -0.05 3bsbB1 ILE 849 HD13 -0.49 -0.01 -0.11 -0.04 0.88 0.23 3bsbB1 ALA 850 H -0.08 0.24 -0.49 -0.55 8.40 7.52 3bsbB1 ALA 850 HA -0.01 -0.08 0.36 -0.75 4.34 3.85 3bsbB1 ALA 850 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 3bsbB1 GLY 851 H 0.01 0.08 0.22 -0.55 8.43 8.20 3bsbB1 GLY 851 HA2 -0.03 0.01 0.38 -0.51 4.01 3.87 3bsbB1 GLY 851 HA3 0.02 0.21 0.66 -0.51 4.01 4.39 3bsbB1 HIS 852 H 0.11 0.26 -0.03 -0.55 8.41 8.20 3bsbB1 HIS 852 HA 0.06 0.13 0.79 -0.75 4.63 4.85 3bsbB1 HIS 852 HB2 -0.07 0.26 -0.01 -0.04 3.26 3.40 3bsbB1 HIS 852 HB3 0.30 -0.17 0.13 -0.04 3.20 3.42 3bsbB1 HIS 852 HD2 -0.03 0.35 -0.56 -0.04 6.97 6.69 3bsbB1 HIS 852 HE1 0.04 -0.10 -0.01 -0.04 7.75 7.64 3bsbB1 ILE 853 H 0.04 0.02 0.12 -0.55 8.25 7.88 3bsbB1 ILE 853 HA 0.03 0.12 0.37 -0.75 4.18 3.94 3bsbB1 ILE 853 HB -0.00 -0.02 0.07 -0.04 1.89 1.90 3bsbB1 ILE 853 HG12 -0.01 -0.15 0.06 -0.04 1.49 1.35 3bsbB1 ILE 853 HG13 -0.00 0.09 0.04 -0.04 1.21 1.30 3bsbB1 ILE 853 HG23 0.02 0.06 -0.18 -0.04 0.93 0.79 3bsbB1 ILE 853 HD13 -0.03 0.02 -0.11 -0.04 0.88 0.72 3bsbB1 MET 854 H 0.03 0.08 -0.24 -0.55 8.47 7.79 3bsbB1 MET 854 HA 0.02 0.12 0.33 -0.75 4.52 4.24 3bsbB1 MET 854 HB2 -0.01 0.08 0.07 -0.04 2.15 2.24 3bsbB1 MET 854 HB3 0.00 -0.02 -0.02 -0.04 2.03 1.95 3bsbB1 MET 854 HG2 -0.02 0.01 -0.03 -0.04 2.63 2.55 3bsbB1 MET 854 HG3 -0.00 -0.01 -0.11 -0.04 2.56 2.40 3bsbB1 MET 854 HE3 -0.02 0.00 -0.05 -0.04 2.10 2.00 3bsbB1 GLU 855 H 0.09 0.08 -0.25 -0.55 8.60 7.97 3bsbB1 GLU 855 HA 0.04 0.12 0.42 -0.75 4.29 4.12 3bsbB1 GLU 855 HB2 0.03 0.05 0.05 -0.04 2.09 2.18 3bsbB1 GLU 855 HB3 0.07 -0.01 0.11 -0.04 1.99 2.13 3bsbB1 GLU 855 HG2 0.33 0.09 0.02 -0.04 2.34 2.74 3bsbB1 GLU 855 HG3 -0.07 -0.03 -0.41 -0.04 2.34 1.80 3bsbB1 PHE 856 H 0.35 0.63 -0.11 -0.55 8.34 8.66 3bsbB1 PHE 856 HA -0.04 -0.05 0.40 -0.75 4.62 4.18 3bsbB1 PHE 856 HB2 -0.03 0.15 0.07 -0.04 3.15 3.30 3bsbB1 PHE 856 HB3 -0.06 0.04 -0.14 -0.04 3.06 2.86 3bsbB1 PHE 856 HD2 -0.28 0.08 0.04 -0.04 7.28 7.07 3bsbB1 PHE 856 HE2 -1.06 -0.00 -0.08 -0.04 7.38 6.19 3bsbB1 PHE 856 HZ -0.36 0.08 -0.17 -0.04 7.32 6.84 3bsbB1 SER 857 H 0.14 0.44 -0.38 -0.55 8.46 8.11 3bsbB1 SER 857 HA 0.12 0.03 0.28 -0.75 4.49 4.17 3bsbB1 SER 857 HB2 0.06 0.11 0.10 -0.04 3.95 4.18 3bsbB1 SER 857 HB3 0.07 -0.10 0.01 -0.04 3.93 3.87 3bsbB1 GLN 858 H 0.07 0.34 -0.46 -0.55 8.47 7.87 3bsbB1 GLN 858 HA 0.14 -0.00 0.70 -0.75 4.36 4.44 3bsbB1 GLN 858 HB2 0.05 0.09 0.06 -0.04 2.15 2.30 3bsbB1 GLN 858 HB3 0.06 -0.06 0.15 -0.04 2.02 2.12 3bsbB1 GLN 858 HG2 0.02 -0.09 -0.08 -0.04 2.40 2.21 3bsbB1 GLN 858 HG3 0.03 0.18 -0.03 -0.04 2.39 2.53 3bsbB1 GLN 858 HE21 0.00 -0.03 -0.08 -0.04 6.97 6.82 3bsbB1 GLN 858 HE22 0.01 0.12 -0.10 -0.04 7.69 7.68 3bsbB1 ASP 859 H 0.03 0.36 -0.44 -0.55 8.40 7.80 3bsbB1 ASP 859 HA -0.04 0.15 0.78 -0.75 4.63 4.77 3bsbB1 ASP 859 HB2 -0.11 0.12 0.07 -0.04 2.71 2.75 3bsbB1 ASP 859 HB3 -0.12 0.05 0.18 -0.04 2.70 2.76 3bsbB1 GLN 860 H -0.47 0.17 0.16 -0.55 8.47 7.78 3bsbB1 GLN 860 HA -1.55 0.17 0.37 -0.75 4.36 2.59 3bsbB1 GLN 860 HB2 -1.21 0.05 0.12 -0.04 2.15 1.06 3bsbB1 GLN 860 HB3 -0.82 -0.04 0.14 -0.04 2.02 1.25 3bsbB1 GLN 860 HG2 -0.66 0.01 -0.19 -0.04 2.40 1.53 3bsbB1 GLN 860 HG3 -0.76 0.04 0.04 -0.04 2.39 1.67 3bsbB1 GLN 860 HE21 -0.02 0.02 -0.00 -0.04 6.97 6.92 3bsbB1 GLN 860 HE22 -0.09 0.02 -0.01 -0.04 7.69 7.57 3bsbB1 HIS 861 H -0.32 0.05 0.01 -0.55 8.41 7.61 3bsbB1 HIS 861 HA 0.02 0.18 0.64 -0.75 4.63 4.72 3bsbB1 HIS 861 HB2 0.17 -0.03 0.04 -0.04 3.26 3.40 3bsbB1 HIS 861 HB3 0.08 0.09 0.02 -0.04 3.20 3.35 3bsbB1 HIS 861 HD2 -0.07 -0.02 0.06 -0.04 6.97 6.90 3bsbB1 HIS 861 HE1 -0.06 0.05 -0.01 -0.04 7.75 7.68 3bsbB1 GLY 862 H 0.10 -0.00 -0.13 -0.55 8.43 7.84 3bsbB1 GLY 862 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 3bsbB1 GLY 862 HA3 -0.04 0.05 0.33 -0.51 4.01 3.85 3bsbB1 SER 863 H 0.00 0.43 -0.33 -0.55 8.46 8.02 3bsbB1 SER 863 HA 0.11 -0.06 0.29 -0.75 4.49 4.08 3bsbB1 SER 863 HB2 0.10 0.19 -0.01 -0.04 3.95 4.19 3bsbB1 SER 863 HB3 -0.02 0.03 0.02 -0.04 3.93 3.92 3bsbB1 ARG 864 H 0.00 0.31 -0.27 -0.55 8.46 7.95 3bsbB1 ARG 864 HA -0.03 0.07 0.67 -0.75 4.34 4.30 3bsbB1 ARG 864 HB2 0.08 0.04 0.23 -0.04 1.90 2.21 3bsbB1 ARG 864 HB3 0.05 -0.02 0.01 -0.04 1.80 1.80 3bsbB1 ARG 864 HG2 -0.08 -0.02 0.07 -0.04 1.67 1.59 3bsbB1 ARG 864 HG3 -0.10 0.08 0.12 -0.04 1.67 1.73 3bsbB1 ARG 864 HD2 -0.07 -0.00 0.02 -0.04 3.22 3.13 3bsbB1 ARG 864 HD3 0.04 -0.03 0.05 -0.04 3.22 3.23 3bsbB1 PHE 865 H 0.33 0.76 -0.12 -0.55 8.34 8.76 3bsbB1 PHE 865 HA 0.10 -0.01 0.21 -0.75 4.62 4.16 3bsbB1 PHE 865 HB2 0.45 0.01 0.06 -0.04 3.15 3.62 3bsbB1 PHE 865 HB3 0.04 0.17 0.19 -0.04 3.06 3.42 3bsbB1 PHE 865 HD2 0.04 0.02 -0.09 -0.04 7.28 7.20 3bsbB1 PHE 865 HE2 -0.10 0.04 -0.16 -0.04 7.38 7.11 3bsbB1 PHE 865 HZ -0.10 0.01 -0.61 -0.04 7.32 6.58 3bsbB1 ILE 866 H 0.19 0.66 -0.13 -0.55 8.25 8.42 3bsbB1 ILE 866 HA -0.21 -0.07 0.34 -0.75 4.18 3.48 3bsbB1 ILE 866 HB 0.08 0.13 0.06 -0.04 1.89 2.12 3bsbB1 ILE 866 HG12 0.02 -0.09 -0.03 -0.04 1.49 1.35 3bsbB1 ILE 866 HG13 0.18 0.04 -0.04 -0.04 1.21 1.35 3bsbB1 ILE 866 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.66 3bsbB1 ILE 866 HD13 0.09 -0.03 -0.11 -0.04 0.88 0.79 3bsbB1 GLN 867 H -0.03 0.62 -0.22 -0.55 8.47 8.30 3bsbB1 GLN 867 HA -0.11 -0.04 0.38 -0.75 4.36 3.84 3bsbB1 GLN 867 HB2 -0.06 0.20 0.24 -0.04 2.15 2.49 3bsbB1 GLN 867 HB3 -0.09 -0.07 -0.01 -0.04 2.02 1.82 3bsbB1 GLN 867 HG2 0.01 -0.08 -0.10 -0.04 2.40 2.19 3bsbB1 GLN 867 HG3 0.02 0.22 0.07 -0.04 2.39 2.66 3bsbB1 GLN 867 HE21 -0.21 -0.03 -0.08 -0.04 6.97 6.61 3bsbB1 GLN 867 HE22 0.04 0.05 -0.32 -0.04 7.69 7.42 3bsbB1 LEU 868 H -0.14 0.52 -0.19 -0.55 8.37 8.01 3bsbB1 LEU 868 HA -0.14 0.10 0.62 -0.75 4.35 4.17 3bsbB1 LEU 868 HB2 -0.12 0.08 0.04 -0.04 1.64 1.59 3bsbB1 LEU 868 HB3 -0.10 -0.03 -0.02 -0.04 1.64 1.45 3bsbB1 LEU 868 HG -0.07 0.01 -0.08 -0.04 1.64 1.46 3bsbB1 LEU 868 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3bsbB1 LEU 868 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 3bsbB1 LYS 869 H -0.35 0.58 -0.02 -0.55 8.42 8.08 3bsbB1 LYS 869 HA -0.23 0.06 0.38 -0.75 4.32 3.78 3bsbB1 LYS 869 HB2 -0.44 0.08 0.08 -0.04 1.87 1.55 3bsbB1 LYS 869 HB3 -0.28 -0.17 -0.02 -0.04 1.79 1.28 3bsbB1 LYS 869 HG2 -1.08 0.18 -0.01 -0.04 1.46 0.51 3bsbB1 LYS 869 HG3 -1.11 -0.10 -0.13 -0.04 1.46 0.08 3bsbB1 LYS 869 HD2 -0.20 -0.17 0.02 -0.04 1.69 1.31 3bsbB1 LYS 869 HD3 -0.24 0.04 -0.04 -0.04 1.68 1.40 3bsbB1 LYS 869 HE2 -0.22 -0.01 -0.04 -0.04 2.99 2.69 3bsbB1 LYS 869 HE3 0.04 0.21 0.05 -0.04 2.99 3.26 3bsbB1 LEU 870 H -0.21 0.53 -0.29 -0.55 8.37 7.86 3bsbB1 LEU 870 HA -0.15 -0.05 0.43 -0.75 4.35 3.82 3bsbB1 LEU 870 HB2 -0.22 0.18 0.08 -0.04 1.64 1.64 3bsbB1 LEU 870 HB3 -0.31 -0.01 -0.09 -0.04 1.64 1.19 3bsbB1 LEU 870 HG -0.11 0.03 -0.02 -0.04 1.64 1.50 3bsbB1 LEU 870 HD13 -0.23 -0.02 -0.11 -0.04 0.93 0.54 3bsbB1 LEU 870 HD23 -0.08 -0.03 -0.02 -0.04 0.89 0.71 3bsbB1 GLU 871 H -0.21 0.26 -0.41 -0.55 8.60 7.69 3bsbB1 GLU 871 HA -0.38 0.04 0.37 -0.75 4.29 3.57 3bsbB1 GLU 871 HB2 -0.22 0.14 0.20 -0.04 2.09 2.16 3bsbB1 GLU 871 HB3 -0.15 0.05 0.03 -0.04 1.99 1.87 3bsbB1 GLU 871 HG2 -0.18 -0.03 0.04 -0.04 2.34 2.12 3bsbB1 GLU 871 HG3 -0.15 -0.03 0.04 -0.04 2.34 2.16 3bsbB1 ARG 872 H -0.13 0.23 -0.55 -0.55 8.46 7.46 3bsbB1 ARG 872 HA -0.05 0.19 0.79 -0.75 4.34 4.52 3bsbB1 ARG 872 HB2 -0.07 0.00 0.06 -0.04 1.90 1.86 3bsbB1 ARG 872 HB3 -0.04 -0.07 0.17 -0.04 1.80 1.82 3bsbB1 ARG 872 HG2 -0.07 -0.03 -0.37 -0.04 1.67 1.16 3bsbB1 ARG 872 HG3 -0.04 -0.05 -0.05 -0.04 1.67 1.49 3bsbB1 ARG 872 HD2 -0.02 0.34 0.08 -0.04 3.22 3.58 3bsbB1 ARG 872 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 3bsbB1 ALA 873 H -0.09 0.42 -0.16 -0.55 8.40 8.02 3bsbB1 ALA 873 HA -0.05 0.08 0.94 -0.75 4.34 4.56 3bsbB1 ALA 873 HB3 -0.07 0.06 0.09 -0.04 1.41 1.45 3bsbB1 THR 874 H -0.02 0.02 0.16 -0.55 8.28 7.90 3bsbB1 THR 874 HA -0.01 0.22 0.43 -0.75 4.39 4.27 3bsbB1 THR 874 HB -0.00 0.06 0.17 -0.04 4.32 4.51 3bsbB1 THR 874 HG23 -0.01 0.04 0.10 -0.04 1.22 1.31 3bsbB1 PRO 875 HA 0.01 0.19 0.49 -0.51 4.44 4.62 3bsbB1 PRO 875 HB2 0.00 -0.07 0.16 -0.04 2.28 2.34 3bsbB1 PRO 875 HB3 0.00 0.07 0.11 -0.04 2.02 2.15 3bsbB1 PRO 875 HG2 0.00 0.07 0.12 -0.04 2.03 2.17 3bsbB1 PRO 875 HG3 0.00 0.17 0.10 -0.04 2.03 2.26 3bsbB1 PRO 875 HD2 0.00 0.04 0.25 -0.04 3.68 3.93 3bsbB1 PRO 875 HD3 -0.00 0.23 0.24 -0.04 3.65 4.08 3bsbB1 ALA 876 H 0.01 0.20 0.01 -0.55 8.40 8.07 3bsbB1 ALA 876 HA 0.01 0.08 0.37 -0.75 4.34 4.04 3bsbB1 ALA 876 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 3bsbB1 GLU 877 H 0.01 0.06 -0.48 -0.55 8.60 7.64 3bsbB1 GLU 877 HA 0.01 0.02 0.40 -0.75 4.29 3.97 3bsbB1 GLU 877 HB2 -0.01 0.16 0.08 -0.04 2.09 2.28 3bsbB1 GLU 877 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.93 3bsbB1 GLU 877 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 3bsbB1 GLU 877 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 3bsbB1 ARG 878 H 0.03 0.59 -0.13 -0.55 8.46 8.40 3bsbB1 ARG 878 HA 0.12 0.00 0.38 -0.75 4.34 4.10 3bsbB1 ARG 878 HB2 0.10 0.05 0.11 -0.04 1.90 2.12 3bsbB1 ARG 878 HB3 0.13 -0.03 0.05 -0.04 1.80 1.90 3bsbB1 ARG 878 HG2 -0.02 -0.17 -0.01 -0.04 1.67 1.42 3bsbB1 ARG 878 HG3 -0.00 0.22 -0.03 -0.04 1.67 1.81 3bsbB1 ARG 878 HD2 -0.18 -0.11 -0.01 -0.04 3.22 2.88 3bsbB1 ARG 878 HD3 -0.10 0.24 0.05 -0.04 3.22 3.37 3bsbB1 GLN 879 H 0.07 0.50 -0.32 -0.55 8.47 8.17 3bsbB1 GLN 879 HA 0.12 -0.01 0.39 -0.75 4.36 4.10 3bsbB1 GLN 879 HB2 0.03 -0.01 0.06 -0.04 2.15 2.19 3bsbB1 GLN 879 HB3 0.04 0.25 0.18 -0.04 2.02 2.45 3bsbB1 GLN 879 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.35 3bsbB1 GLN 879 HG3 0.05 -0.01 -0.18 -0.04 2.39 2.21 3bsbB1 GLN 879 HE21 0.13 0.01 -0.04 -0.04 6.97 7.03 3bsbB1 GLN 879 HE22 0.09 -0.00 -0.03 -0.04 7.69 7.70 3bsbB1 LEU 880 H 0.05 0.47 -0.14 -0.55 8.37 8.21 3bsbB1 LEU 880 HA 0.03 -0.00 0.38 -0.75 4.35 4.00 3bsbB1 LEU 880 HB2 0.02 0.04 0.15 -0.04 1.64 1.80 3bsbB1 LEU 880 HB3 0.02 0.15 0.13 -0.04 1.64 1.90 3bsbB1 LEU 880 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 3bsbB1 LEU 880 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 3bsbB1 LEU 880 HD23 -0.00 -0.02 -0.16 -0.04 0.89 0.67 3bsbB1 VAL 881 H 0.10 0.43 -0.25 -0.55 8.24 7.96 3bsbB1 VAL 881 HA 0.03 -0.06 0.45 -0.75 4.13 3.80 3bsbB1 VAL 881 HB 0.27 0.19 0.12 -0.04 2.12 2.65 3bsbB1 VAL 881 HG13 0.17 -0.01 -0.18 -0.04 0.97 0.90 3bsbB1 VAL 881 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 3bsbB1 PHE 882 H 0.20 0.74 -0.01 -0.55 8.34 8.72 3bsbB1 PHE 882 HA -0.59 0.00 0.28 -0.75 4.62 3.56 3bsbB1 PHE 882 HB2 -0.48 0.07 0.08 -0.04 3.15 2.78 3bsbB1 PHE 882 HB3 -0.18 0.07 0.14 -0.04 3.06 3.05 3bsbB1 PHE 882 HD2 -1.06 0.03 -0.11 -0.04 7.28 6.10 3bsbB1 PHE 882 HE2 -0.26 0.04 -0.05 -0.04 7.38 7.06 3bsbB1 PHE 882 HZ -0.16 0.05 0.04 -0.04 7.32 7.20 3bsbB1 ASN 883 H 0.03 0.59 -0.31 -0.55 8.53 8.29 3bsbB1 ASN 883 HA -0.11 0.00 0.41 -0.75 4.76 4.31 3bsbB1 ASN 883 HB2 -0.01 0.16 0.12 -0.04 2.88 3.10 3bsbB1 ASN 883 HB3 -0.03 -0.06 0.01 -0.04 2.79 2.67 3bsbB1 ASN 883 HD21 0.03 -0.06 -0.08 -0.04 7.03 6.88 3bsbB1 ASN 883 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.69 3bsbB1 GLU 884 H -0.08 0.40 -0.19 -0.55 8.60 8.17 3bsbB1 GLU 884 HA -0.08 0.08 0.53 -0.75 4.29 4.06 3bsbB1 GLU 884 HB2 -0.04 0.16 0.14 -0.04 2.09 2.31 3bsbB1 GLU 884 HB3 -0.04 -0.18 0.11 -0.04 1.99 1.84 3bsbB1 GLU 884 HG2 -0.04 0.04 0.05 -0.04 2.34 2.36 3bsbB1 GLU 884 HG3 -0.03 0.17 0.08 -0.04 2.34 2.51 3bsbB1 ILE 885 H -0.29 0.41 -0.46 -0.55 8.25 7.36 3bsbB1 ILE 885 HA -0.13 0.14 0.85 -0.75 4.18 4.29 3bsbB1 ILE 885 HB -0.14 -0.03 -0.01 -0.04 1.89 1.66 3bsbB1 ILE 885 HG12 -0.25 -0.04 -0.18 -0.04 1.49 0.98 3bsbB1 ILE 885 HG13 -0.49 0.16 0.02 -0.04 1.21 0.86 3bsbB1 ILE 885 HG23 -0.03 0.00 -0.26 -0.04 0.93 0.60 3bsbB1 ILE 885 HD13 -0.70 -0.00 -0.38 -0.04 0.88 -0.24 3bsbB1 LEU 886 H -0.39 0.29 -0.13 -0.55 8.37 7.59 3bsbB1 LEU 886 HA -0.43 0.09 0.38 -0.75 4.35 3.63 3bsbB1 LEU 886 HB2 -0.75 0.12 0.10 -0.04 1.64 1.08 3bsbB1 LEU 886 HB3 -0.26 0.01 0.17 -0.04 1.64 1.52 3bsbB1 LEU 886 HG -0.11 0.01 -0.28 -0.04 1.64 1.21 3bsbB1 LEU 886 HD13 -0.15 0.00 -0.08 -0.04 0.93 0.67 3bsbB1 LEU 886 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 3bsbB1 GLN 887 H -0.13 0.17 -0.05 -0.55 8.47 7.92 3bsbB1 GLN 887 HA -0.05 0.12 0.38 -0.75 4.36 4.05 3bsbB1 GLN 887 HB2 -0.06 -0.04 0.05 -0.04 2.15 2.06 3bsbB1 GLN 887 HB3 -0.04 0.04 0.00 -0.04 2.02 1.98 3bsbB1 GLN 887 HG2 -0.08 0.04 0.09 -0.04 2.40 2.42 3bsbB1 GLN 887 HG3 -0.04 0.02 0.03 -0.04 2.39 2.35 3bsbB1 GLN 887 HE21 -0.03 0.02 -0.02 -0.04 6.97 6.90 3bsbB1 GLN 887 HE22 -0.04 0.02 0.02 -0.04 7.69 7.65 3bsbB1 ALA 888 H -0.06 0.14 -0.25 -0.55 8.40 7.68 3bsbB1 ALA 888 HA -0.00 0.18 0.70 -0.75 4.34 4.47 3bsbB1 ALA 888 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 3bsbB1 ALA 889 H -0.05 0.46 -0.86 -0.55 8.40 7.41 3bsbB1 ALA 889 HA -0.07 0.08 0.38 -0.75 4.34 3.97 3bsbB1 ALA 889 HB3 -0.07 0.02 0.12 -0.04 1.41 1.45 3bsbB1 TYR 890 H 0.10 0.22 -0.20 -0.55 8.29 7.87 3bsbB1 TYR 890 HA -0.05 0.08 0.36 -0.75 4.56 4.19 3bsbB1 TYR 890 HB2 -0.14 0.17 0.06 -0.04 3.06 3.11 3bsbB1 TYR 890 HB3 -0.12 -0.02 0.00 -0.04 2.98 2.80 3bsbB1 TYR 890 HD2 -0.18 0.03 -0.14 -0.04 7.15 6.82 3bsbB1 TYR 890 HE2 -0.12 -0.01 -0.06 -0.04 6.85 6.61 3bsbB1 GLN 891 H 0.03 0.25 -0.38 -0.55 8.47 7.82 3bsbB1 GLN 891 HA -0.10 0.05 0.34 -0.75 4.36 3.90 3bsbB1 GLN 891 HB2 0.02 -0.04 0.06 -0.04 2.15 2.16 3bsbB1 GLN 891 HB3 -0.02 0.20 0.08 -0.04 2.02 2.24 3bsbB1 GLN 891 HG2 -0.03 -0.02 -0.16 -0.04 2.40 2.14 3bsbB1 GLN 891 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 3bsbB1 GLN 891 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 3bsbB1 GLN 891 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 3bsbB1 LEU 892 H -0.06 0.35 -0.23 -0.55 8.37 7.89 3bsbB1 LEU 892 HA -0.05 -0.01 0.49 -0.75 4.35 4.01 3bsbB1 LEU 892 HB2 -0.04 0.18 0.09 -0.04 1.64 1.83 3bsbB1 LEU 892 HB3 -0.01 0.00 0.01 -0.04 1.64 1.60 3bsbB1 LEU 892 HG -0.03 0.09 -0.01 -0.04 1.64 1.64 3bsbB1 LEU 892 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 3bsbB1 LEU 892 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 3bsbB1 MET 893 H -0.11 0.51 -0.14 -0.55 8.47 8.19 3bsbB1 MET 893 HA -0.04 0.00 0.25 -0.75 4.52 3.98 3bsbB1 MET 893 HB2 -0.23 0.11 0.11 -0.04 2.15 2.10 3bsbB1 MET 893 HB3 -0.09 -0.07 -0.03 -0.04 2.03 1.80 3bsbB1 MET 893 HG2 0.06 -0.06 -0.03 -0.04 2.63 2.56 3bsbB1 MET 893 HG3 0.00 0.13 -0.04 -0.04 2.56 2.61 3bsbB1 MET 893 HE3 0.10 0.01 -0.19 -0.04 2.10 1.97 3bsbB1 VAL 894 H -0.26 0.31 -0.63 -0.55 8.24 7.12 3bsbB1 VAL 894 HA -0.05 0.06 0.86 -0.75 4.13 4.25 3bsbB1 VAL 894 HB -0.10 -0.09 0.15 -0.04 2.12 2.05 3bsbB1 VAL 894 HG13 -0.36 -0.02 -0.11 -0.04 0.97 0.44 3bsbB1 VAL 894 HG23 -0.30 0.08 -0.04 -0.04 0.95 0.66 3bsbB1 ASP 895 H -0.12 0.65 -0.37 -0.55 8.40 8.02 3bsbB1 ASP 895 HA -0.16 0.11 0.81 -0.75 4.63 4.64 3bsbB1 ASP 895 HB2 -0.09 0.29 0.14 -0.04 2.71 3.00 3bsbB1 ASP 895 HB3 -0.09 -0.01 0.20 -0.04 2.70 2.75 3bsbB1 VAL 896 H -0.50 0.17 0.17 -0.55 8.24 7.53 3bsbB1 VAL 896 HA -2.04 0.11 0.32 -0.75 4.13 1.76 3bsbB1 VAL 896 HB -0.69 0.02 0.12 -0.04 2.12 1.53 3bsbB1 VAL 896 HG13 -1.08 0.00 0.04 -0.04 0.97 -0.11 3bsbB1 VAL 896 HG23 -0.66 0.01 -0.03 -0.04 0.95 0.23 3bsbB1 PHE 897 H -0.32 -0.02 -0.21 -0.55 8.34 7.23 3bsbB1 PHE 897 HA 0.07 0.25 0.96 -0.75 4.62 5.15 3bsbB1 PHE 897 HB2 -0.03 0.00 -0.12 -0.04 3.15 2.96 3bsbB1 PHE 897 HB3 0.01 0.10 -0.11 -0.04 3.06 3.02 3bsbB1 PHE 897 HD2 -0.03 0.23 -0.17 -0.04 7.28 7.28 3bsbB1 PHE 897 HE2 -0.05 0.03 -0.02 -0.04 7.38 7.30 3bsbB1 PHE 897 HZ -0.05 0.02 -0.01 -0.04 7.32 7.23 3bsbB1 GLY 898 H -0.00 -0.04 -0.03 -0.55 8.43 7.81 3bsbB1 GLY 898 HA2 0.10 0.14 0.53 -0.51 4.01 4.27 3bsbB1 GLY 898 HA3 0.02 -0.00 0.31 -0.51 4.01 3.83 3bsbB1 ASN 899 H -0.09 0.28 -0.59 -0.55 8.53 7.57 3bsbB1 ASN 899 HA -0.04 0.07 0.38 -0.75 4.76 4.41 3bsbB1 ASN 899 HB2 -0.08 0.00 0.09 -0.04 2.88 2.85 3bsbB1 ASN 899 HB3 -0.13 0.20 -0.02 -0.04 2.79 2.80 3bsbB1 ASN 899 HD21 -0.39 -0.00 -0.04 -0.04 7.03 6.56 3bsbB1 ASN 899 HD22 -0.40 0.12 -0.07 -0.04 7.74 7.35 3bsbB1 TYR 900 H 0.13 0.23 -0.65 -0.55 8.29 7.45 3bsbB1 TYR 900 HA 0.05 0.19 0.73 -0.75 4.56 4.78 3bsbB1 TYR 900 HB2 0.05 0.19 0.08 -0.04 3.06 3.34 3bsbB1 TYR 900 HB3 0.03 -0.00 -0.03 -0.04 2.98 2.93 3bsbB1 TYR 900 HD2 0.06 0.04 0.03 -0.04 7.15 7.24 3bsbB1 TYR 900 HE2 0.05 0.04 0.01 -0.04 6.85 6.91 3bsbB1 VAL 901 H 0.15 0.17 -0.12 -0.55 8.24 7.89 3bsbB1 VAL 901 HA 0.09 0.08 0.33 -0.75 4.13 3.88 3bsbB1 VAL 901 HB 0.10 0.07 0.11 -0.04 2.12 2.36 3bsbB1 VAL 901 HG13 0.19 -0.01 -0.20 -0.04 0.97 0.91 3bsbB1 VAL 901 HG23 0.11 0.02 0.04 -0.04 0.95 1.07 3bsbB1 ILE 902 H 0.10 0.37 -0.17 -0.55 8.25 7.99 3bsbB1 ILE 902 HA 0.18 0.03 0.31 -0.75 4.18 3.94 3bsbB1 ILE 902 HB 0.07 0.06 -0.03 -0.04 1.89 1.95 3bsbB1 ILE 902 HG12 0.00 0.04 -0.04 -0.04 1.49 1.45 3bsbB1 ILE 902 HG13 -0.02 -0.02 -0.03 -0.04 1.21 1.10 3bsbB1 ILE 902 HG23 0.09 0.01 -0.28 -0.04 0.93 0.70 3bsbB1 ILE 902 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 3bsbB1 GLN 903 H 0.12 0.22 -0.54 -0.55 8.47 7.73 3bsbB1 GLN 903 HA 0.32 0.02 0.26 -0.75 4.36 4.20 3bsbB1 GLN 903 HB2 0.13 0.17 0.11 -0.04 2.15 2.52 3bsbB1 GLN 903 HB3 0.16 -0.03 -0.03 -0.04 2.02 2.07 3bsbB1 GLN 903 HG2 0.14 -0.14 -0.01 -0.04 2.40 2.34 3bsbB1 GLN 903 HG3 0.04 0.76 0.23 -0.04 2.39 3.37 3bsbB1 GLN 903 HE21 -0.21 -0.08 -0.06 -0.04 6.97 6.58 3bsbB1 GLN 903 HE22 -0.27 0.31 -0.08 -0.04 7.69 7.62 3bsbB1 LYS 904 H 0.06 0.47 -0.26 -0.55 8.42 8.14 3bsbB1 LYS 904 HA -0.04 0.02 0.33 -0.75 4.32 3.88 3bsbB1 LYS 904 HB2 -0.10 0.14 0.14 -0.04 1.87 2.01 3bsbB1 LYS 904 HB3 -0.41 -0.04 -0.08 -0.04 1.79 1.23 3bsbB1 LYS 904 HG2 -0.24 0.01 0.02 -0.04 1.46 1.21 3bsbB1 LYS 904 HG3 -0.36 -0.02 0.02 -0.04 1.46 1.05 3bsbB1 LYS 904 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.55 3bsbB1 LYS 904 HD3 -0.01 0.07 -0.00 -0.04 1.68 1.69 3bsbB1 LYS 904 HE2 -0.17 0.11 0.02 -0.04 2.99 2.90 3bsbB1 LYS 904 HE3 -0.22 -0.01 -0.01 -0.04 2.99 2.72 3bsbB1 PHE 905 H 0.09 0.40 -0.37 -0.55 8.34 7.90 3bsbB1 PHE 905 HA -0.00 -0.03 0.38 -0.75 4.62 4.22 3bsbB1 PHE 905 HB2 -0.06 0.24 0.08 -0.04 3.15 3.36 3bsbB1 PHE 905 HB3 -0.05 -0.08 -0.05 -0.04 3.06 2.83 3bsbB1 PHE 905 HD2 -0.01 0.05 -0.02 -0.04 7.28 7.26 3bsbB1 PHE 905 HE2 0.04 -0.05 -0.13 -0.04 7.38 7.21 3bsbB1 PHE 905 HZ 0.08 -0.02 -0.02 -0.04 7.32 7.32 3bsbB1 PHE 906 H 0.18 0.46 -0.31 -0.55 8.34 8.12 3bsbB1 PHE 906 HA 0.08 0.03 0.53 -0.75 4.62 4.51 3bsbB1 PHE 906 HB2 0.11 0.11 0.05 -0.04 3.15 3.38 3bsbB1 PHE 906 HB3 0.18 0.08 -0.16 -0.04 3.06 3.12 3bsbB1 PHE 906 HD2 0.13 0.02 -0.10 -0.04 7.28 7.28 3bsbB1 PHE 906 HE2 0.10 -0.01 -0.10 -0.04 7.38 7.33 3bsbB1 PHE 906 HZ 0.10 -0.05 -0.23 -0.04 7.32 7.09 3bsbB1 GLU 907 H 0.05 0.28 -0.21 -0.55 8.60 8.18 3bsbB1 GLU 907 HA -1.04 0.16 0.67 -0.75 4.29 3.33 3bsbB1 GLU 907 HB2 0.21 0.03 0.15 -0.04 2.09 2.44 3bsbB1 GLU 907 HB3 0.21 -0.03 -0.04 -0.04 1.99 2.09 3bsbB1 GLU 907 HG2 -0.08 0.02 -0.12 -0.04 2.34 2.13 3bsbB1 GLU 907 HG3 0.12 -0.03 -0.11 -0.04 2.34 2.28 3bsbB1 PHE 908 H 0.18 0.54 0.13 -0.55 8.34 8.63 3bsbB1 PHE 908 HA -0.13 0.21 0.87 -0.75 4.62 4.81 3bsbB1 PHE 908 HB2 -0.18 0.01 0.01 -0.04 3.15 2.95 3bsbB1 PHE 908 HB3 -0.11 -0.05 0.14 -0.04 3.06 2.99 3bsbB1 PHE 908 HD2 -0.12 -0.08 -0.12 -0.04 7.28 6.92 3bsbB1 PHE 908 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.25 3bsbB1 PHE 908 HZ -0.04 -0.03 -0.02 -0.04 7.32 7.20 3bsbB1 GLY 909 H 0.03 0.23 -0.24 -0.55 8.43 7.90 3bsbB1 GLY 909 HA2 0.05 -0.03 0.56 -0.51 4.01 4.09 3bsbB1 GLY 909 HA3 0.10 0.18 0.38 -0.51 4.01 4.15 3bsbB1 SER 910 H -0.03 0.00 0.15 -0.55 8.46 8.04 3bsbB1 SER 910 HA -0.02 0.18 0.46 -0.75 4.49 4.37 3bsbB1 SER 910 HB2 -0.04 -0.05 0.14 -0.04 3.95 3.96 3bsbB1 SER 910 HB3 -0.04 0.10 0.14 -0.04 3.93 4.08 3bsbB1 LEU 911 H -0.01 0.17 0.17 -0.55 8.37 8.15 3bsbB1 LEU 911 HA 0.03 0.22 0.40 -0.75 4.35 4.26 3bsbB1 LEU 911 HB2 0.01 0.11 0.17 -0.04 1.64 1.89 3bsbB1 LEU 911 HB3 -0.00 -0.10 0.17 -0.04 1.64 1.67 3bsbB1 LEU 911 HG 0.02 -0.05 -0.19 -0.04 1.64 1.37 3bsbB1 LEU 911 HD13 0.05 0.01 0.08 -0.04 0.93 1.03 3bsbB1 LEU 911 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 3bsbB1 GLU 912 H -0.04 0.09 -0.12 -0.55 8.60 7.99 3bsbB1 GLU 912 HA -0.02 0.07 0.34 -0.75 4.29 3.93 3bsbB1 GLU 912 HB2 -0.10 -0.02 0.00 -0.04 2.09 1.94 3bsbB1 GLU 912 HB3 -0.04 0.05 0.00 -0.04 1.99 1.96 3bsbB1 GLU 912 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 3bsbB1 GLU 912 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 3bsbB1 GLN 913 H -0.21 0.09 -0.29 -0.55 8.47 7.52 3bsbB1 GLN 913 HA -0.65 0.02 0.38 -0.75 4.36 3.36 3bsbB1 GLN 913 HB2 -0.30 0.18 0.07 -0.04 2.15 2.06 3bsbB1 GLN 913 HB3 -0.89 0.05 -0.01 -0.04 2.02 1.13 3bsbB1 GLN 913 HG2 -1.89 0.02 0.01 -0.04 2.40 0.49 3bsbB1 GLN 913 HG3 -0.51 -0.10 0.02 -0.04 2.39 1.76 3bsbB1 GLN 913 HE21 0.05 0.04 -0.11 -0.04 6.97 6.91 3bsbB1 GLN 913 HE22 -0.24 -0.02 -0.03 -0.04 7.69 7.35 3bsbB1 LYS 914 H -0.04 0.45 -0.36 -0.55 8.42 7.91 3bsbB1 LYS 914 HA -0.02 0.05 0.42 -0.75 4.32 4.02 3bsbB1 LYS 914 HB2 0.11 0.13 0.15 -0.04 1.87 2.22 3bsbB1 LYS 914 HB3 0.29 -0.05 -0.05 -0.04 1.79 1.94 3bsbB1 LYS 914 HG2 0.35 -0.08 -0.05 -0.04 1.46 1.64 3bsbB1 LYS 914 HG3 0.08 0.04 -0.12 -0.04 1.46 1.43 3bsbB1 LYS 914 HD2 0.28 -0.00 -0.09 -0.04 1.69 1.83 3bsbB1 LYS 914 HD3 0.23 0.23 -0.01 -0.04 1.68 2.09 3bsbB1 LYS 914 HE2 0.06 0.10 -0.45 -0.04 2.99 2.66 3bsbB1 LYS 914 HE3 0.09 -0.20 -0.07 -0.04 2.99 2.77 3bsbB1 LEU 915 H 0.05 0.48 0.00 -0.55 8.37 8.36 3bsbB1 LEU 915 HA 0.10 0.04 0.44 -0.75 4.35 4.17 3bsbB1 LEU 915 HB2 0.03 0.06 0.11 -0.04 1.64 1.80 3bsbB1 LEU 915 HB3 0.05 -0.03 0.03 -0.04 1.64 1.64 3bsbB1 LEU 915 HG 0.05 0.21 0.01 -0.04 1.64 1.87 3bsbB1 LEU 915 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.85 3bsbB1 LEU 915 HD23 0.06 -0.01 0.00 -0.04 0.89 0.91 3bsbB1 ALA 916 H 0.05 0.47 -0.28 -0.55 8.40 8.10 3bsbB1 ALA 916 HA 0.08 0.04 0.44 -0.75 4.34 4.14 3bsbB1 ALA 916 HB3 0.17 0.03 0.06 -0.04 1.41 1.63 3bsbB1 LEU 917 H 0.10 0.49 -0.14 -0.55 8.37 8.27 3bsbB1 LEU 917 HA 0.05 0.03 0.43 -0.75 4.35 4.10 3bsbB1 LEU 917 HB2 -0.20 0.12 0.13 -0.04 1.64 1.65 3bsbB1 LEU 917 HB3 -0.14 -0.03 -0.06 -0.04 1.64 1.36 3bsbB1 LEU 917 HG 0.17 0.20 0.07 -0.04 1.64 2.03 3bsbB1 LEU 917 HD13 -0.31 -0.02 -0.11 -0.04 0.93 0.45 3bsbB1 LEU 917 HD23 -0.12 -0.03 -0.05 -0.04 0.89 0.66 3bsbB1 ALA 918 H 0.21 0.66 -0.19 -0.55 8.40 8.53 3bsbB1 ALA 918 HA 0.24 0.01 0.34 -0.75 4.34 4.18 3bsbB1 ALA 918 HB3 0.17 0.04 0.07 -0.04 1.41 1.65 3bsbB1 GLU 919 H 0.10 0.36 -0.50 -0.55 8.60 8.02 3bsbB1 GLU 919 HA 0.06 -0.02 0.46 -0.75 4.29 4.03 3bsbB1 GLU 919 HB2 0.06 0.09 0.16 -0.04 2.09 2.35 3bsbB1 GLU 919 HB3 0.06 0.17 0.16 -0.04 1.99 2.34 3bsbB1 GLU 919 HG2 0.03 -0.05 -0.00 -0.04 2.34 2.28 3bsbB1 GLU 919 HG3 0.04 0.01 -0.04 -0.04 2.34 2.30 3bsbB1 ARG 920 H 0.09 0.39 -0.26 -0.55 8.46 8.14 3bsbB1 ARG 920 HA 0.08 0.07 0.51 -0.75 4.34 4.25 3bsbB1 ARG 920 HB2 0.08 0.10 0.09 -0.04 1.90 2.13 3bsbB1 ARG 920 HB3 0.09 -0.14 0.09 -0.04 1.80 1.80 3bsbB1 ARG 920 HG2 0.03 0.18 0.04 -0.04 1.67 1.88 3bsbB1 ARG 920 HG3 -0.01 0.08 0.06 -0.04 1.67 1.77 3bsbB1 ARG 920 HD2 0.03 -0.02 0.07 -0.04 3.22 3.26 3bsbB1 ARG 920 HD3 0.04 0.02 -0.08 -0.04 3.22 3.16 3bsbB1 ILE 921 H 0.14 0.28 -0.58 -0.55 8.25 7.54 3bsbB1 ILE 921 HA 0.25 0.03 0.50 -0.75 4.18 4.20 3bsbB1 ILE 921 HB 0.16 0.21 0.12 -0.04 1.89 2.34 3bsbB1 ILE 921 HG12 0.20 -0.08 -0.12 -0.04 1.49 1.44 3bsbB1 ILE 921 HG13 0.21 0.16 -0.14 -0.04 1.21 1.41 3bsbB1 ILE 921 HG23 0.12 -0.05 -0.18 -0.04 0.93 0.77 3bsbB1 ILE 921 HD13 0.28 -0.02 -0.19 -0.04 0.88 0.91 3bsbB1 ARG 922 H 0.08 0.33 -0.17 -0.55 8.46 8.15 3bsbB1 ARG 922 HA 0.01 -0.10 0.38 -0.75 4.34 3.87 3bsbB1 ARG 922 HB2 0.02 0.31 0.19 -0.04 1.90 2.38 3bsbB1 ARG 922 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.68 3bsbB1 ARG 922 HG2 0.00 -0.06 0.02 -0.04 1.67 1.59 3bsbB1 ARG 922 HG3 0.03 0.06 0.04 -0.04 1.67 1.76 3bsbB1 ARG 922 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.16 3bsbB1 ARG 922 HD3 0.01 0.06 0.06 -0.04 3.22 3.31 3bsbB1 GLY 923 H -0.05 0.05 0.24 -0.55 8.43 8.11 3bsbB1 GLY 923 HA2 -0.13 -0.02 0.39 -0.51 4.01 3.74 3bsbB1 GLY 923 HA3 -0.28 0.21 0.68 -0.51 4.01 4.11 3bsbB1 HIS 924 H -0.01 0.66 0.03 -0.55 8.41 8.54 3bsbB1 HIS 924 HA -0.01 0.15 0.91 -0.75 4.63 4.92 3bsbB1 HIS 924 HB2 0.12 0.18 0.01 -0.04 3.26 3.53 3bsbB1 HIS 924 HB3 0.21 -0.14 0.09 -0.04 3.20 3.31 3bsbB1 HIS 924 HD2 -0.04 0.33 -0.12 -0.04 6.97 7.10 3bsbB1 HIS 924 HE1 -0.31 -0.05 -0.05 -0.04 7.75 7.30 3bsbB1 VAL 925 H 0.05 0.06 0.08 -0.55 8.24 7.88 3bsbB1 VAL 925 HA 0.08 0.08 0.26 -0.75 4.13 3.80 3bsbB1 VAL 925 HB 0.02 -0.07 0.04 -0.04 2.12 2.07 3bsbB1 VAL 925 HG13 0.03 0.08 -0.21 -0.04 0.97 0.84 3bsbB1 VAL 925 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 3bsbB1 LEU 926 H 0.00 0.13 -0.30 -0.55 8.37 7.65 3bsbB1 LEU 926 HA -0.00 0.09 0.33 -0.75 4.35 4.01 3bsbB1 LEU 926 HB2 -0.10 0.15 -0.02 -0.04 1.64 1.64 3bsbB1 LEU 926 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.49 3bsbB1 LEU 926 HG -0.12 -0.01 -0.38 -0.04 1.64 1.09 3bsbB1 LEU 926 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 3bsbB1 LEU 926 HD23 -0.63 0.02 -0.06 -0.04 0.89 0.17 3bsbB1 SER 927 H 0.04 0.14 -0.15 -0.55 8.46 7.94 3bsbB1 SER 927 HA 0.02 0.05 0.36 -0.75 4.49 4.16 3bsbB1 SER 927 HB2 0.11 -0.01 0.01 -0.04 3.95 4.02 3bsbB1 SER 927 HB3 0.06 0.01 0.09 -0.04 3.93 4.05 3bsbB1 LEU 928 H 0.12 0.67 -0.20 -0.55 8.37 8.42 3bsbB1 LEU 928 HA 0.03 -0.03 0.37 -0.75 4.35 3.97 3bsbB1 LEU 928 HB2 0.11 0.14 -0.07 -0.04 1.64 1.77 3bsbB1 LEU 928 HB3 0.06 -0.02 -0.17 -0.04 1.64 1.46 3bsbB1 LEU 928 HG 0.32 0.04 -0.05 -0.04 1.64 1.91 3bsbB1 LEU 928 HD13 0.18 0.00 -0.13 -0.04 0.93 0.94 3bsbB1 LEU 928 HD23 -0.14 -0.01 -0.08 -0.04 0.89 0.61 3bsbB1 ALA 929 H 0.03 0.49 -0.28 -0.55 8.40 8.09 3bsbB1 ALA 929 HA 0.01 0.03 0.39 -0.75 4.34 4.01 3bsbB1 ALA 929 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 3bsbB1 LEU 930 H 0.00 0.38 -0.39 -0.55 8.37 7.82 3bsbB1 LEU 930 HA -0.02 -0.02 0.71 -0.75 4.35 4.26 3bsbB1 LEU 930 HB2 -0.01 0.16 0.06 -0.04 1.64 1.81 3bsbB1 LEU 930 HB3 -0.01 -0.09 0.12 -0.04 1.64 1.62 3bsbB1 LEU 930 HG -0.01 0.03 -0.10 -0.04 1.64 1.53 3bsbB1 LEU 930 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 3bsbB1 LEU 930 HD23 -0.00 -0.04 -0.04 -0.04 0.89 0.77 3bsbB1 GLN 931 H -0.02 0.23 -0.39 -0.55 8.47 7.75 3bsbB1 GLN 931 HA -0.07 0.11 0.73 -0.75 4.36 4.39 3bsbB1 GLN 931 HB2 -0.02 0.23 0.15 -0.04 2.15 2.47 3bsbB1 GLN 931 HB3 -0.05 -0.25 0.17 -0.04 2.02 1.86 3bsbB1 GLN 931 HG2 -0.04 0.04 0.10 -0.04 2.40 2.46 3bsbB1 GLN 931 HG3 -0.03 0.06 0.03 -0.04 2.39 2.41 3bsbB1 GLN 931 HE21 0.12 0.12 0.06 -0.04 6.97 7.22 3bsbB1 GLN 931 HE22 -0.01 0.03 0.07 -0.04 7.69 7.74 3bsbB1 MET 932 H -0.18 0.18 0.19 -0.55 8.47 8.11 3bsbB1 MET 932 HA -0.25 0.08 0.30 -0.75 4.52 3.90 3bsbB1 MET 932 HB2 -0.31 0.01 0.17 -0.04 2.15 1.98 3bsbB1 MET 932 HB3 -0.85 -0.02 0.06 -0.04 2.03 1.18 3bsbB1 MET 932 HG2 -0.57 0.05 -0.00 -0.04 2.63 2.06 3bsbB1 MET 932 HG3 -0.28 0.00 0.05 -0.04 2.56 2.29 3bsbB1 MET 932 HE3 -0.15 -0.00 0.04 -0.04 2.10 1.94 3bsbB1 TYR 933 H -0.22 -0.05 -0.32 -0.55 8.29 7.15 3bsbB1 TYR 933 HA -0.11 0.23 0.91 -0.75 4.56 4.84 3bsbB1 TYR 933 HB2 -0.12 -0.02 -0.16 -0.04 3.06 2.73 3bsbB1 TYR 933 HB3 -0.14 0.08 -0.11 -0.04 2.98 2.78 3bsbB1 TYR 933 HD2 -0.12 0.11 -0.15 -0.04 7.15 6.95 3bsbB1 TYR 933 HE2 -0.09 0.02 -0.03 -0.04 6.85 6.71 3bsbB1 GLY 934 H -0.02 -0.10 -0.00 -0.55 8.43 7.76 3bsbB1 GLY 934 HA2 -0.01 0.17 0.41 -0.51 4.01 4.06 3bsbB1 GLY 934 HA3 -0.03 -0.01 0.36 -0.51 4.01 3.83 3bsbB1 CYS 935 H -0.04 0.53 -0.15 -0.55 8.50 8.29 3bsbB1 CYS 935 HA -0.01 -0.05 0.27 -0.75 4.58 4.03 3bsbB1 CYS 935 HB2 -0.02 -0.04 -0.01 -0.04 2.97 2.85 3bsbB1 CYS 935 HB3 -0.03 0.10 -0.13 -0.04 2.97 2.86 3bsbB1 ARG 936 H -0.02 0.42 -0.80 -0.55 8.46 7.51 3bsbB1 ARG 936 HA -0.02 0.07 0.40 -0.75 4.34 4.03 3bsbB1 ARG 936 HB2 -0.03 0.13 0.18 -0.04 1.90 2.13 3bsbB1 ARG 936 HB3 -0.02 -0.05 -0.05 -0.04 1.80 1.63 3bsbB1 ARG 936 HG2 -0.05 0.08 0.04 -0.04 1.67 1.71 3bsbB1 ARG 936 HG3 -0.07 -0.02 0.03 -0.04 1.67 1.56 3bsbB1 ARG 936 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.11 3bsbB1 ARG 936 HD3 -0.06 -0.03 -0.12 -0.04 3.22 2.97 3bsbB1 VAL 937 H 0.01 0.32 0.04 -0.55 8.24 8.07 3bsbB1 VAL 937 HA 0.12 0.01 0.31 -0.75 4.13 3.82 3bsbB1 VAL 937 HB 0.07 0.14 0.17 -0.04 2.12 2.45 3bsbB1 VAL 937 HG13 0.28 -0.02 -0.21 -0.04 0.97 0.98 3bsbB1 VAL 937 HG23 0.06 0.01 0.08 -0.04 0.95 1.05 3bsbB1 ILE 938 H 0.02 0.59 -0.32 -0.55 8.25 8.00 3bsbB1 ILE 938 HA -0.02 -0.02 0.27 -0.75 4.18 3.66 3bsbB1 ILE 938 HB 0.00 0.12 -0.05 -0.04 1.89 1.92 3bsbB1 ILE 938 HG12 0.04 0.14 -0.21 -0.04 1.49 1.42 3bsbB1 ILE 938 HG13 0.04 -0.02 -0.31 -0.04 1.21 0.88 3bsbB1 ILE 938 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 3bsbB1 ILE 938 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.76 3bsbB1 GLN 939 H -0.02 0.49 -0.27 -0.55 8.47 8.13 3bsbB1 GLN 939 HA -0.05 -0.02 0.40 -0.75 4.36 3.93 3bsbB1 GLN 939 HB2 -0.01 0.14 0.21 -0.04 2.15 2.45 3bsbB1 GLN 939 HB3 -0.02 -0.05 -0.02 -0.04 2.02 1.89 3bsbB1 GLN 939 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.27 3bsbB1 GLN 939 HG3 -0.01 0.07 0.05 -0.04 2.39 2.46 3bsbB1 GLN 939 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.80 3bsbB1 GLN 939 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.59 3bsbB1 LYS 940 H -0.00 0.71 -0.05 -0.55 8.42 8.52 3bsbB1 LYS 940 HA 0.08 0.04 0.36 -0.75 4.32 4.05 3bsbB1 LYS 940 HB2 0.10 0.03 0.03 -0.04 1.87 2.00 3bsbB1 LYS 940 HB3 0.13 0.03 0.00 -0.04 1.79 1.92 3bsbB1 LYS 940 HG2 0.25 -0.04 -0.05 -0.04 1.46 1.58 3bsbB1 LYS 940 HG3 0.39 0.02 -0.07 -0.04 1.46 1.76 3bsbB1 LYS 940 HD2 0.16 -0.02 -0.05 -0.04 1.69 1.74 3bsbB1 LYS 940 HD3 0.24 -0.01 -0.07 -0.04 1.68 1.81 3bsbB1 LYS 940 HE2 0.46 0.02 -0.01 -0.04 2.99 3.42 3bsbB1 LYS 940 HE3 0.12 -0.01 -0.08 -0.04 2.99 2.99 3bsbB1 ALA 941 H -0.27 0.55 -0.29 -0.55 8.40 7.84 3bsbB1 ALA 941 HA -1.05 0.03 0.44 -0.75 4.34 3.01 3bsbB1 ALA 941 HB3 -0.75 0.01 0.01 -0.04 1.41 0.64 3bsbB1 LEU 942 H -0.16 0.52 -0.16 -0.55 8.37 8.02 3bsbB1 LEU 942 HA -0.10 -0.04 0.37 -0.75 4.35 3.83 3bsbB1 LEU 942 HB2 -0.09 0.16 0.07 -0.04 1.64 1.74 3bsbB1 LEU 942 HB3 -0.08 -0.05 -0.08 -0.04 1.64 1.39 3bsbB1 LEU 942 HG -0.06 0.19 -0.00 -0.04 1.64 1.73 3bsbB1 LEU 942 HD13 -0.03 -0.05 -0.14 -0.04 0.93 0.67 3bsbB1 LEU 942 HD23 -0.03 -0.04 -0.06 -0.04 0.89 0.72 3bsbB1 GLU 943 H -0.18 0.25 -0.56 -0.55 8.60 7.57 3bsbB1 GLU 943 HA -0.28 0.09 0.54 -0.75 4.29 3.89 3bsbB1 GLU 943 HB2 -0.27 -0.00 0.04 -0.04 2.09 1.82 3bsbB1 GLU 943 HB3 -0.59 0.12 0.04 -0.04 1.99 1.53 3bsbB1 GLU 943 HG2 -1.07 0.01 -0.03 -0.04 2.34 1.22 3bsbB1 GLU 943 HG3 -0.38 -0.02 0.05 -0.04 2.34 1.95 3bsbB1 PHE 944 H -0.07 0.18 -0.26 -0.55 8.34 7.63 3bsbB1 PHE 944 HA -0.01 0.23 1.12 -0.75 4.62 5.21 3bsbB1 PHE 944 HB2 0.04 -0.01 0.09 -0.04 3.15 3.23 3bsbB1 PHE 944 HB3 0.08 -0.04 0.16 -0.04 3.06 3.22 3bsbB1 PHE 944 HD2 0.01 0.11 0.01 -0.04 7.28 7.38 3bsbB1 PHE 944 HE2 0.01 -0.08 -0.02 -0.04 7.38 7.24 3bsbB1 PHE 944 HZ 0.01 -0.08 -0.02 -0.04 7.32 7.19 3bsbB1 ILE 945 H -0.00 0.41 0.02 -0.55 8.25 8.13 3bsbB1 ILE 945 HA 0.12 0.14 0.82 -0.75 4.18 4.51 3bsbB1 ILE 945 HB 0.07 -0.13 -0.01 -0.04 1.89 1.79 3bsbB1 ILE 945 HG12 -0.05 0.44 0.09 -0.04 1.49 1.93 3bsbB1 ILE 945 HG13 0.00 -0.04 -0.28 -0.04 1.21 0.84 3bsbB1 ILE 945 HG23 0.14 -0.01 -0.05 -0.04 0.93 0.97 3bsbB1 ILE 945 HD13 -0.00 -0.06 -0.24 -0.04 0.88 0.54 3bsbB1 PRO 946 HA 0.02 0.16 0.41 -0.51 4.44 4.52 3bsbB1 PRO 946 HB2 0.03 -0.17 0.05 -0.04 2.28 2.15 3bsbB1 PRO 946 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 3bsbB1 PRO 946 HG2 0.04 -0.00 0.09 -0.04 2.03 2.11 3bsbB1 PRO 946 HG3 0.04 0.14 0.09 -0.04 2.03 2.26 3bsbB1 PRO 946 HD2 0.06 0.01 0.16 -0.04 3.68 3.87 3bsbB1 PRO 946 HD3 0.08 0.26 0.26 -0.04 3.65 4.21 3bsbB1 SER 947 H 0.01 0.19 0.18 -0.55 8.46 8.29 3bsbB1 SER 947 HA -0.00 0.18 0.41 -0.75 4.49 4.32 3bsbB1 SER 947 HB2 -0.00 0.12 0.19 -0.04 3.95 4.22 3bsbB1 SER 947 HB3 0.01 -0.05 0.14 -0.04 3.93 3.98 3bsbB1 ASP 948 H 0.01 0.11 -0.14 -0.55 8.40 7.84 3bsbB1 ASP 948 HA 0.01 0.08 0.41 -0.75 4.63 4.38 3bsbB1 ASP 948 HB2 0.02 -0.02 0.07 -0.04 2.71 2.73 3bsbB1 ASP 948 HB3 0.01 0.05 -0.06 -0.04 2.70 2.67 3bsbB1 GLN 949 H 0.02 0.21 -0.27 -0.55 8.47 7.88 3bsbB1 GLN 949 HA 0.03 0.06 0.54 -0.75 4.36 4.23 3bsbB1 GLN 949 HB2 0.04 0.12 0.00 -0.04 2.15 2.27 3bsbB1 GLN 949 HB3 0.05 0.03 -0.02 -0.04 2.02 2.04 3bsbB1 GLN 949 HG2 0.06 0.03 0.00 -0.04 2.40 2.45 3bsbB1 GLN 949 HG3 0.04 0.01 -0.01 -0.04 2.39 2.40 3bsbB1 GLN 949 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 3bsbB1 GLN 949 HE22 0.03 0.05 -0.07 -0.04 7.69 7.66 3bsbB1 GLN 950 H 0.01 0.39 -0.31 -0.55 8.47 8.01 3bsbB1 GLN 950 HA -0.00 0.09 0.47 -0.75 4.36 4.16 3bsbB1 GLN 950 HB2 -0.00 0.03 0.15 -0.04 2.15 2.28 3bsbB1 GLN 950 HB3 -0.01 -0.05 -0.02 -0.04 2.02 1.89 3bsbB1 GLN 950 HG2 -0.03 0.01 -0.06 -0.04 2.40 2.27 3bsbB1 GLN 950 HG3 -0.01 0.20 -0.34 -0.04 2.39 2.19 3bsbB1 GLN 950 HE21 -0.08 0.05 -0.11 -0.04 6.97 6.79 3bsbB1 GLN 950 HE22 -0.07 0.34 0.03 -0.04 7.69 7.95 3bsbB1 ASN 951 H 0.01 0.62 -0.02 -0.55 8.53 8.59 3bsbB1 ASN 951 HA 0.03 0.03 0.37 -0.75 4.76 4.43 3bsbB1 ASN 951 HB2 0.01 0.10 0.12 -0.04 2.88 3.07 3bsbB1 ASN 951 HB3 0.02 -0.04 0.05 -0.04 2.79 2.78 3bsbB1 ASN 951 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.87 3bsbB1 ASN 951 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 3bsbB1 GLU 952 H 0.01 0.29 -0.42 -0.55 8.60 7.93 3bsbB1 GLU 952 HA -0.01 0.04 0.45 -0.75 4.29 4.02 3bsbB1 GLU 952 HB2 0.02 0.09 0.14 -0.04 2.09 2.29 3bsbB1 GLU 952 HB3 0.01 -0.03 -0.05 -0.04 1.99 1.87 3bsbB1 GLU 952 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 3bsbB1 GLU 952 HG3 0.01 0.11 0.06 -0.04 2.34 2.48 3bsbB1 MET 953 H 0.01 0.42 -0.25 -0.55 8.47 8.11 3bsbB1 MET 953 HA 0.01 -0.05 0.39 -0.75 4.52 4.12 3bsbB1 MET 953 HB2 0.02 0.15 0.14 -0.04 2.15 2.42 3bsbB1 MET 953 HB3 0.01 0.14 0.10 -0.04 2.03 2.24 3bsbB1 MET 953 HG2 0.02 -0.02 -0.15 -0.04 2.63 2.43 3bsbB1 MET 953 HG3 0.03 -0.11 0.00 -0.04 2.56 2.44 3bsbB1 MET 953 HE3 0.06 -0.00 -0.04 -0.04 2.10 2.07 3bsbB1 VAL 954 H 0.02 0.55 -0.22 -0.55 8.24 8.04 3bsbB1 VAL 954 HA 0.07 0.03 0.37 -0.75 4.13 3.84 3bsbB1 VAL 954 HB 0.07 0.11 0.06 -0.04 2.12 2.32 3bsbB1 VAL 954 HG13 0.32 -0.02 -0.22 -0.04 0.97 1.01 3bsbB1 VAL 954 HG23 0.08 -0.00 -0.07 -0.04 0.95 0.93 3bsbB1 ARG 955 H -0.05 0.39 -0.35 -0.55 8.46 7.90 3bsbB1 ARG 955 HA -0.35 0.00 0.44 -0.75 4.34 3.67 3bsbB1 ARG 955 HB2 -0.07 0.20 0.16 -0.04 1.90 2.15 3bsbB1 ARG 955 HB3 -0.11 -0.05 0.00 -0.04 1.80 1.60 3bsbB1 ARG 955 HG2 -0.10 -0.08 0.06 -0.04 1.67 1.51 3bsbB1 ARG 955 HG3 -0.08 0.04 0.09 -0.04 1.67 1.68 3bsbB1 ARG 955 HD2 -0.03 0.07 0.08 -0.04 3.22 3.30 3bsbB1 ARG 955 HD3 -0.04 -0.07 0.02 -0.04 3.22 3.10 3bsbB1 GLU 956 H -0.06 0.32 -0.25 -0.55 8.60 8.07 3bsbB1 GLU 956 HA -0.04 0.07 0.33 -0.75 4.29 3.89 3bsbB1 GLU 956 HB2 -0.01 0.19 0.05 -0.04 2.09 2.29 3bsbB1 GLU 956 HB3 -0.01 -0.13 0.05 -0.04 1.99 1.86 3bsbB1 GLU 956 HG2 -0.03 0.03 0.06 -0.04 2.34 2.36 3bsbB1 GLU 956 HG3 -0.03 0.19 0.09 -0.04 2.34 2.55 3bsbB1 LEU 957 H -0.09 0.36 -0.78 -0.55 8.37 7.31 3bsbB1 LEU 957 HA 0.13 0.08 0.54 -0.75 4.35 4.35 3bsbB1 LEU 957 HB2 0.09 0.30 0.03 -0.04 1.64 2.02 3bsbB1 LEU 957 HB3 0.24 -0.12 -0.12 -0.04 1.64 1.60 3bsbB1 LEU 957 HG 0.12 -0.05 -0.11 -0.04 1.64 1.57 3bsbB1 LEU 957 HD13 0.06 -0.01 -0.25 -0.04 0.93 0.68 3bsbB1 LEU 957 HD23 0.09 0.03 -0.12 -0.04 0.89 0.84 3bsbB1 ASP 958 H -0.39 0.52 -0.07 -0.55 8.40 7.91 3bsbB1 ASP 958 HA -0.17 -0.12 0.37 -0.75 4.63 3.96 3bsbB1 ASP 958 HB2 -0.84 0.02 0.17 -0.04 2.71 2.02 3bsbB1 ASP 958 HB3 -0.28 0.10 0.15 -0.04 2.70 2.63 3bsbB1 GLY 959 H 0.03 0.04 0.23 -0.55 8.43 8.18 3bsbB1 GLY 959 HA2 -0.12 -0.00 0.38 -0.51 4.01 3.75 3bsbB1 GLY 959 HA3 -0.32 0.23 0.78 -0.51 4.01 4.19 3bsbB1 HIS 960 H -0.00 0.53 0.04 -0.55 8.41 8.44 3bsbB1 HIS 960 HA 0.01 0.15 0.87 -0.75 4.63 4.91 3bsbB1 HIS 960 HB2 0.03 0.13 0.02 -0.04 3.26 3.40 3bsbB1 HIS 960 HB3 0.01 -0.10 0.12 -0.04 3.20 3.19 3bsbB1 HIS 960 HD2 -0.00 -0.04 -0.03 -0.04 6.97 6.85 3bsbB1 HIS 960 HE1 -0.02 0.00 -0.08 -0.04 7.75 7.61 3bsbB1 VAL 961 H 0.10 0.05 0.05 -0.55 8.24 7.90 3bsbB1 VAL 961 HA 0.13 0.13 0.36 -0.75 4.13 4.00 3bsbB1 VAL 961 HB 0.09 0.00 0.08 -0.04 2.12 2.25 3bsbB1 VAL 961 HG13 0.13 0.03 -0.16 -0.04 0.97 0.92 3bsbB1 VAL 961 HG23 0.29 0.00 -0.06 -0.04 0.95 1.13 3bsbB1 LEU 962 H -0.02 0.15 -0.12 -0.55 8.37 7.82 3bsbB1 LEU 962 HA -0.16 0.10 0.41 -0.75 4.35 3.95 3bsbB1 LEU 962 HB2 -0.08 -0.01 0.04 -0.04 1.64 1.55 3bsbB1 LEU 962 HB3 -0.12 0.04 -0.09 -0.04 1.64 1.43 3bsbB1 LEU 962 HG -0.31 -0.00 -0.04 -0.04 1.64 1.24 3bsbB1 LEU 962 HD13 -0.20 0.06 -0.09 -0.04 0.93 0.66 3bsbB1 LEU 962 HD23 -0.13 0.03 -0.02 -0.04 0.89 0.72 3bsbB1 LYS 963 H 0.01 0.11 -0.28 -0.55 8.42 7.70 3bsbB1 LYS 963 HA -0.01 0.06 0.32 -0.75 4.32 3.94 3bsbB1 LYS 963 HB2 0.04 -0.02 0.06 -0.04 1.87 1.92 3bsbB1 LYS 963 HB3 0.06 0.15 0.03 -0.04 1.79 2.00 3bsbB1 LYS 963 HG2 0.02 0.00 -0.12 -0.04 1.46 1.31 3bsbB1 LYS 963 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 3bsbB1 LYS 963 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 3bsbB1 LYS 963 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 3bsbB1 LYS 963 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 3bsbB1 LYS 963 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 3bsbB1 CYS 964 H 0.04 0.34 -0.40 -0.55 8.50 7.93 3bsbB1 CYS 964 HA 0.02 -0.00 0.40 -0.75 4.58 4.24 3bsbB1 CYS 964 HB2 0.06 0.13 0.11 -0.04 2.97 3.23 3bsbB1 CYS 964 HB3 0.03 0.01 -0.13 -0.04 2.97 2.84 3bsbB1 VAL 965 H -0.01 0.50 -0.10 -0.55 8.24 8.08 3bsbB1 VAL 965 HA -0.01 0.02 0.28 -0.75 4.13 3.67 3bsbB1 VAL 965 HB -0.14 0.06 0.09 -0.04 2.12 2.10 3bsbB1 VAL 965 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.68 3bsbB1 VAL 965 HG23 0.06 0.12 -0.00 -0.04 0.95 1.08 3bsbB1 LYS 966 H -0.06 0.52 -0.33 -0.55 8.42 8.00 3bsbB1 LYS 966 HA -0.01 0.00 0.52 -0.75 4.32 4.08 3bsbB1 LYS 966 HB2 -0.05 0.12 0.05 -0.04 1.87 1.94 3bsbB1 LYS 966 HB3 0.02 -0.05 0.11 -0.04 1.79 1.84 3bsbB1 LYS 966 HG2 -0.28 -0.04 0.01 -0.04 1.46 1.10 3bsbB1 LYS 966 HG3 -0.53 -0.08 -0.11 -0.04 1.46 0.70 3bsbB1 LYS 966 HD2 -0.23 -0.04 -0.06 -0.04 1.69 1.32 3bsbB1 LYS 966 HD3 -0.16 0.12 -0.10 -0.04 1.68 1.50 3bsbB1 LYS 966 HE2 -0.05 0.01 -0.06 -0.04 2.99 2.86 3bsbB1 LYS 966 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 3bsbB1 ASP 967 H 0.06 0.41 -0.61 -0.55 8.40 7.71 3bsbB1 ASP 967 HA 0.10 0.12 0.82 -0.75 4.63 4.92 3bsbB1 ASP 967 HB2 0.02 0.27 0.15 -0.04 2.71 3.11 3bsbB1 ASP 967 HB3 0.00 -0.08 0.23 -0.04 2.70 2.81 3bsbB1 GLN 968 H 0.08 0.17 0.18 -0.55 8.47 8.35 3bsbB1 GLN 968 HA -0.54 0.12 0.35 -0.75 4.36 3.54 3bsbB1 GLN 968 HB2 0.13 0.02 0.13 -0.04 2.15 2.39 3bsbB1 GLN 968 HB3 0.01 -0.03 0.12 -0.04 2.02 2.07 3bsbB1 GLN 968 HG2 -0.06 0.03 -0.15 -0.04 2.40 2.19 3bsbB1 GLN 968 HG3 -0.07 0.01 0.09 -0.04 2.39 2.38 3bsbB1 GLN 968 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 3bsbB1 GLN 968 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 3bsbB1 ASN 969 H -0.04 -0.03 -0.21 -0.55 8.53 7.71 3bsbB1 ASN 969 HA -0.02 0.19 0.75 -0.75 4.76 4.94 3bsbB1 ASN 969 HB2 -0.04 -0.02 -0.02 -0.04 2.88 2.76 3bsbB1 ASN 969 HB3 -0.05 0.09 -0.20 -0.04 2.79 2.59 3bsbB1 ASN 969 HD21 -0.10 -0.10 -0.05 -0.04 7.03 6.74 3bsbB1 ASN 969 HD22 -0.06 0.45 -0.10 -0.04 7.74 8.00 3bsbB1 GLY 970 H -0.02 -0.07 -0.01 -0.55 8.43 7.78 3bsbB1 GLY 970 HA2 -0.00 0.13 0.34 -0.51 4.01 3.97 3bsbB1 GLY 970 HA3 -0.01 0.03 0.35 -0.51 4.01 3.87 3bsbB1 ASN 971 H -0.12 0.52 -0.20 -0.55 8.53 8.18 3bsbB1 ASN 971 HA -0.07 -0.08 0.26 -0.75 4.76 4.12 3bsbB1 ASN 971 HB2 -0.08 -0.08 0.09 -0.04 2.88 2.77 3bsbB1 ASN 971 HB3 -0.20 0.30 0.12 -0.04 2.79 2.97 3bsbB1 ASN 971 HD21 -0.85 -0.02 -0.03 -0.04 7.03 6.09 3bsbB1 ASN 971 HD22 -0.88 0.14 -0.01 -0.04 7.74 6.94 3bsbB1 HIS 972 H -0.06 0.34 -0.41 -0.55 8.41 7.74 3bsbB1 HIS 972 HA -0.07 0.05 0.47 -0.75 4.63 4.32 3bsbB1 HIS 972 HB2 -0.08 0.21 0.10 -0.04 3.26 3.45 3bsbB1 HIS 972 HB3 -0.06 -0.03 0.00 -0.04 3.20 3.07 3bsbB1 HIS 972 HD2 -0.19 0.27 0.10 -0.04 6.97 7.10 3bsbB1 HIS 972 HE1 -0.07 -0.02 -0.02 -0.04 7.75 7.60 3bsbB1 VAL 973 H 0.02 0.35 -0.14 -0.55 8.24 7.93 3bsbB1 VAL 973 HA 0.01 0.08 0.40 -0.75 4.13 3.86 3bsbB1 VAL 973 HB 0.01 0.13 0.18 -0.04 2.12 2.40 3bsbB1 VAL 973 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.70 3bsbB1 VAL 973 HG23 0.01 0.01 0.06 -0.04 0.95 0.98 3bsbB1 VAL 974 H -0.00 0.57 -0.09 -0.55 8.24 8.17 3bsbB1 VAL 974 HA 0.01 -0.02 0.27 -0.75 4.13 3.64 3bsbB1 VAL 974 HB -0.02 0.21 -0.01 -0.04 2.12 2.25 3bsbB1 VAL 974 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.75 3bsbB1 VAL 974 HG23 0.04 0.04 -0.08 -0.04 0.95 0.90 3bsbB1 GLN 975 H -0.04 0.22 -0.80 -0.55 8.47 7.31 3bsbB1 GLN 975 HA -0.07 0.01 0.39 -0.75 4.36 3.93 3bsbB1 GLN 975 HB2 -0.06 0.13 0.13 -0.04 2.15 2.31 3bsbB1 GLN 975 HB3 -0.05 -0.02 -0.09 -0.04 2.02 1.83 3bsbB1 GLN 975 HG2 -0.07 -0.10 -0.05 -0.04 2.40 2.13 3bsbB1 GLN 975 HG3 -0.11 0.25 0.00 -0.04 2.39 2.48 3bsbB1 GLN 975 HE21 -0.21 -0.03 -0.10 -0.04 6.97 6.59 3bsbB1 GLN 975 HE22 -0.31 0.03 -0.22 -0.04 7.69 7.14 3bsbB1 LYS 976 H -0.03 0.42 -0.10 -0.55 8.42 8.16 3bsbB1 LYS 976 HA -0.08 0.07 0.52 -0.75 4.32 4.08 3bsbB1 LYS 976 HB2 -0.03 0.07 0.14 -0.04 1.87 2.01 3bsbB1 LYS 976 HB3 -0.04 0.05 0.13 -0.04 1.79 1.89 3bsbB1 LYS 976 HG2 -0.07 0.06 0.03 -0.04 1.46 1.44 3bsbB1 LYS 976 HG3 -0.09 -0.05 -0.10 -0.04 1.46 1.18 3bsbB1 LYS 976 HD2 -0.08 -0.02 0.02 -0.04 1.69 1.56 3bsbB1 LYS 976 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 3bsbB1 LYS 976 HE2 -0.09 0.10 -0.07 -0.04 2.99 2.89 3bsbB1 LYS 976 HE3 -0.14 0.01 -0.07 -0.04 2.99 2.75 3bsbB1 CYS 977 H -0.04 0.50 -0.16 -0.55 8.50 8.25 3bsbB1 CYS 977 HA -0.05 0.02 0.33 -0.75 4.58 4.12 3bsbB1 CYS 977 HB2 -0.04 0.12 0.00 -0.04 2.97 3.01 3bsbB1 CYS 977 HB3 0.00 -0.07 -0.06 -0.04 2.97 2.80 3bsbB1 ILE 978 H -0.09 0.32 -0.33 -0.55 8.25 7.59 3bsbB1 ILE 978 HA -0.11 -0.01 0.25 -0.75 4.18 3.55 3bsbB1 ILE 978 HB -0.11 0.14 0.03 -0.04 1.89 1.91 3bsbB1 ILE 978 HG12 -0.14 -0.12 -0.01 -0.04 1.49 1.18 3bsbB1 ILE 978 HG13 -0.11 0.22 0.13 -0.04 1.21 1.42 3bsbB1 ILE 978 HG23 -0.06 -0.03 -0.25 -0.04 0.93 0.55 3bsbB1 ILE 978 HD13 -0.14 -0.05 -0.05 -0.04 0.88 0.60 3bsbB1 GLU 979 H -0.20 0.21 -0.50 -0.55 8.60 7.57 3bsbB1 GLU 979 HA -0.93 0.11 0.62 -0.75 4.29 3.34 3bsbB1 GLU 979 HB2 -0.19 0.04 0.13 -0.04 2.09 2.03 3bsbB1 GLU 979 HB3 -0.25 -0.04 -0.00 -0.04 1.99 1.66 3bsbB1 GLU 979 HG2 -0.36 -0.01 -0.02 -0.04 2.34 1.90 3bsbB1 GLU 979 HG3 -0.21 0.02 -0.03 -0.04 2.34 2.07 3bsbB1 CYS 980 H -0.15 0.44 -0.02 -0.55 8.50 8.22 3bsbB1 CYS 980 HA -0.13 0.17 0.95 -0.75 4.58 4.82 3bsbB1 CYS 980 HB2 -0.11 -0.02 -0.06 -0.04 2.97 2.73 3bsbB1 CYS 980 HB3 -0.13 0.05 0.05 -0.04 2.97 2.89 3bsbB1 VAL 981 H -0.09 0.59 0.11 -0.55 8.24 8.30 3bsbB1 VAL 981 HA -0.04 0.04 0.69 -0.75 4.13 4.07 3bsbB1 VAL 981 HB -0.03 0.10 -0.05 -0.04 2.12 2.10 3bsbB1 VAL 981 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.77 3bsbB1 VAL 981 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.86 3bsbB1 GLN 982 H -0.02 0.04 0.13 -0.55 8.47 8.08 3bsbB1 GLN 982 HA -0.01 0.20 0.40 -0.75 4.36 4.19 3bsbB1 GLN 982 HB2 -0.00 -0.03 0.17 -0.04 2.15 2.25 3bsbB1 GLN 982 HB3 0.00 -0.16 -0.01 -0.04 2.02 1.80 3bsbB1 GLN 982 HG2 -0.00 0.00 0.06 -0.04 2.40 2.42 3bsbB1 GLN 982 HG3 -0.01 0.12 0.08 -0.04 2.39 2.54 3bsbB1 GLN 982 HE21 0.00 -0.06 0.04 -0.04 6.97 6.91 3bsbB1 GLN 982 HE22 -0.00 0.09 0.05 -0.04 7.69 7.79 3bsbB1 PRO 983 HA -0.03 0.13 0.40 -0.51 4.44 4.42 3bsbB1 PRO 983 HB2 -0.01 -0.14 0.05 -0.04 2.28 2.13 3bsbB1 PRO 983 HB3 -0.01 0.25 0.16 -0.04 2.02 2.38 3bsbB1 PRO 983 HG2 -0.00 -0.12 0.12 -0.04 2.03 1.98 3bsbB1 PRO 983 HG3 0.00 0.17 0.11 -0.04 2.03 2.27 3bsbB1 PRO 983 HD2 -0.01 0.02 0.25 -0.04 3.68 3.90 3bsbB1 PRO 983 HD3 -0.01 0.39 0.19 -0.04 3.65 4.18 3bsbB1 GLN 984 H -0.00 0.17 -0.21 -0.55 8.47 7.89 3bsbB1 GLN 984 HA 0.00 0.07 0.45 -0.75 4.36 4.13 3bsbB1 GLN 984 HB2 0.01 0.03 0.07 -0.04 2.15 2.22 3bsbB1 GLN 984 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 3bsbB1 GLN 984 HG2 0.01 0.02 -0.08 -0.04 2.40 2.31 3bsbB1 GLN 984 HG3 0.01 0.03 -0.01 -0.04 2.39 2.38 3bsbB1 GLN 984 HE21 -0.00 0.06 0.03 -0.04 6.97 7.02 3bsbB1 GLN 984 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 3bsbB1 SER 985 H 0.02 0.58 -0.44 -0.55 8.46 8.07 3bsbB1 SER 985 HA 0.07 0.12 0.73 -0.75 4.49 4.66 3bsbB1 SER 985 HB2 0.04 0.26 -0.01 -0.04 3.95 4.20 3bsbB1 SER 985 HB3 0.08 -0.03 0.05 -0.04 3.93 3.99 3bsbB1 LEU 986 H -0.00 0.40 -0.23 -0.55 8.37 7.99 3bsbB1 LEU 986 HA -0.13 0.14 0.68 -0.75 4.35 4.28 3bsbB1 LEU 986 HB2 -0.08 0.17 0.08 -0.04 1.64 1.76 3bsbB1 LEU 986 HB3 -0.20 -0.11 0.14 -0.04 1.64 1.43 3bsbB1 LEU 986 HG -0.15 -0.05 -0.11 -0.04 1.64 1.28 3bsbB1 LEU 986 HD13 0.04 0.01 -0.34 -0.04 0.93 0.60 3bsbB1 LEU 986 HD23 -0.08 0.06 -0.33 -0.04 0.89 0.49 3bsbB1 GLN 987 H 0.04 0.25 -0.53 -0.55 8.47 7.68 3bsbB1 GLN 987 HA -0.04 0.06 0.38 -0.75 4.36 4.01 3bsbB1 GLN 987 HB2 0.02 0.08 0.06 -0.04 2.15 2.27 3bsbB1 GLN 987 HB3 0.07 0.05 -0.00 -0.04 2.02 2.10 3bsbB1 GLN 987 HG2 0.02 0.04 -0.02 -0.04 2.40 2.41 3bsbB1 GLN 987 HG3 0.04 -0.03 -0.16 -0.04 2.39 2.20 3bsbB1 GLN 987 HE21 -0.00 0.05 0.01 -0.04 6.97 6.99 3bsbB1 GLN 987 HE22 0.02 -0.02 0.01 -0.04 7.69 7.65 3bsbB1 PHE 988 H 0.26 0.23 -0.31 -0.55 8.34 7.96 3bsbB1 PHE 988 HA 0.01 0.06 0.36 -0.75 4.62 4.30 3bsbB1 PHE 988 HB2 0.00 -0.04 0.07 -0.04 3.15 3.14 3bsbB1 PHE 988 HB3 0.00 0.06 0.05 -0.04 3.06 3.13 3bsbB1 PHE 988 HD2 0.01 -0.04 -0.08 -0.04 7.28 7.12 3bsbB1 PHE 988 HE2 0.01 0.05 -0.16 -0.04 7.38 7.24 3bsbB1 PHE 988 HZ 0.01 0.05 -0.07 -0.04 7.32 7.27 3bsbB1 ILE 989 H -0.69 0.41 -0.49 -0.55 8.25 6.92 3bsbB1 ILE 989 HA -0.25 0.00 0.41 -0.75 4.18 3.59 3bsbB1 ILE 989 HB -0.36 0.21 0.12 -0.04 1.89 1.83 3bsbB1 ILE 989 HG12 -0.52 -0.06 -0.04 -0.04 1.49 0.83 3bsbB1 ILE 989 HG13 -1.39 -0.09 -0.01 -0.04 1.21 -0.32 3bsbB1 ILE 989 HG23 -0.21 0.00 -0.17 -0.04 0.93 0.51 3bsbB1 ILE 989 HD13 -0.24 0.03 -0.02 -0.04 0.88 0.61 3bsbB1 ILE 990 H -0.16 0.31 -0.07 -0.55 8.25 7.78 3bsbB1 ILE 990 HA -0.10 0.05 0.34 -0.75 4.18 3.71 3bsbB1 ILE 990 HB -0.04 0.09 0.18 -0.04 1.89 2.08 3bsbB1 ILE 990 HG12 -0.13 0.06 0.06 -0.04 1.49 1.44 3bsbB1 ILE 990 HG13 -0.07 -0.06 0.02 -0.04 1.21 1.07 3bsbB1 ILE 990 HG23 -0.02 -0.00 -0.09 -0.04 0.93 0.77 3bsbB1 ILE 990 HD13 -0.15 0.04 -0.08 -0.04 0.88 0.65 3bsbB1 ASP 991 H 0.01 0.48 -0.10 -0.55 8.40 8.25 3bsbB1 ASP 991 HA 0.04 0.01 0.33 -0.75 4.63 4.26 3bsbB1 ASP 991 HB2 0.07 0.05 0.04 -0.04 2.71 2.83 3bsbB1 ASP 991 HB3 0.05 -0.01 -0.00 -0.04 2.70 2.69 3bsbB1 ALA 992 H 0.08 0.37 -0.48 -0.55 8.40 7.83 3bsbB1 ALA 992 HA 0.03 0.01 0.42 -0.75 4.34 4.06 3bsbB1 ALA 992 HB3 0.09 0.01 0.11 -0.04 1.41 1.57 3bsbB1 PHE 993 H 0.30 0.51 -0.38 -0.55 8.34 8.21 3bsbB1 PHE 993 HA -0.03 0.07 0.51 -0.75 4.62 4.42 3bsbB1 PHE 993 HB2 -0.04 0.22 0.11 -0.04 3.15 3.39 3bsbB1 PHE 993 HB3 -0.03 -0.18 0.04 -0.04 3.06 2.86 3bsbB1 PHE 993 HD2 -0.05 0.10 -0.09 -0.04 7.28 7.20 3bsbB1 PHE 993 HE2 -0.07 0.00 -0.12 -0.04 7.38 7.15 3bsbB1 PHE 993 HZ -0.08 -0.01 -0.11 -0.04 7.32 7.08 3bsbB1 LYS 994 H 0.08 0.46 -0.48 -0.55 8.42 7.93 3bsbB1 LYS 994 HA 0.06 -0.08 0.35 -0.75 4.32 3.90 3bsbB1 LYS 994 HB2 0.04 -0.06 0.12 -0.04 1.87 1.93 3bsbB1 LYS 994 HB3 0.03 0.31 0.19 -0.04 1.79 2.28 3bsbB1 LYS 994 HG2 0.02 -0.00 -0.03 -0.04 1.46 1.41 3bsbB1 LYS 994 HG3 0.03 0.00 -0.49 -0.04 1.46 0.96 3bsbB1 LYS 994 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 3bsbB1 LYS 994 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 3bsbB1 LYS 994 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 3bsbB1 LYS 994 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 3bsbB1 GLY 995 H 0.06 0.09 0.27 -0.55 8.43 8.30 3bsbB1 GLY 995 HA2 0.07 -0.04 0.38 -0.51 4.01 3.91 3bsbB1 GLY 995 HA3 0.04 0.11 0.48 -0.51 4.01 4.13 3bsbB1 GLN 996 H 0.05 0.49 0.04 -0.55 8.47 8.50 3bsbB1 GLN 996 HA -0.03 0.14 0.85 -0.75 4.36 4.57 3bsbB1 GLN 996 HB2 -0.17 0.12 -0.09 -0.04 2.15 1.97 3bsbB1 GLN 996 HB3 -0.24 -0.12 0.02 -0.04 2.02 1.64 3bsbB1 GLN 996 HG2 -0.07 0.20 -0.44 -0.04 2.40 2.05 3bsbB1 GLN 996 HG3 -0.18 0.02 -0.08 -0.04 2.39 2.12 3bsbB1 GLN 996 HE21 -0.05 -0.06 -0.00 -0.04 6.97 6.82 3bsbB1 GLN 996 HE22 -0.05 0.06 -0.07 -0.04 7.69 7.60 3bsbB1 VAL 997 H 0.11 0.12 0.15 -0.55 8.24 8.06 3bsbB1 VAL 997 HA 0.19 0.11 0.31 -0.75 4.13 3.99 3bsbB1 VAL 997 HB 0.14 -0.04 0.02 -0.04 2.12 2.19 3bsbB1 VAL 997 HG13 0.10 0.03 -0.18 -0.04 0.97 0.88 3bsbB1 VAL 997 HG23 0.15 0.05 0.10 -0.04 0.95 1.21 3bsbB1 PHE 998 H 0.21 0.10 -0.27 -0.55 8.34 7.82 3bsbB1 PHE 998 HA -0.04 0.10 0.40 -0.75 4.62 4.33 3bsbB1 PHE 998 HB2 -0.20 0.07 0.01 -0.04 3.15 2.99 3bsbB1 PHE 998 HB3 -0.23 -0.02 -0.00 -0.04 3.06 2.77 3bsbB1 PHE 998 HD2 -0.32 -0.01 -0.03 -0.04 7.28 6.88 3bsbB1 PHE 998 HE2 -0.12 0.00 -0.10 -0.04 7.38 7.12 3bsbB1 PHE 998 HZ -0.07 0.01 -0.05 -0.04 7.32 7.18 3bsbB1 ALA 999 H -0.04 0.09 -0.21 -0.55 8.40 7.69 3bsbB1 ALA 999 HA -0.36 0.07 0.36 -0.75 4.34 3.64 3bsbB1 ALA 999 HB3 -0.12 0.04 0.06 -0.04 1.41 1.34 3bsbB1 LEU 1000 H -0.05 0.60 -0.27 -0.55 8.37 8.10 3bsbB1 LEU 1000 HA -0.07 0.07 0.55 -0.75 4.35 4.14 3bsbB1 LEU 1000 HB2 0.02 0.08 -0.05 -0.04 1.64 1.65 3bsbB1 LEU 1000 HB3 0.00 -0.06 -0.03 -0.04 1.64 1.51 3bsbB1 LEU 1000 HG -0.24 0.04 -0.06 -0.04 1.64 1.34 3bsbB1 LEU 1000 HD13 -0.86 -0.01 -0.12 -0.04 0.93 -0.10 3bsbB1 LEU 1000 HD23 -0.30 -0.01 -0.07 -0.04 0.89 0.46 3bsbB1 SER 1001 H 0.02 0.37 -0.33 -0.55 8.46 7.98 3bsbB1 SER 1001 HA 0.06 0.07 0.44 -0.75 4.49 4.31 3bsbB1 SER 1001 HB2 0.12 0.08 0.14 -0.04 3.95 4.25 3bsbB1 SER 1001 HB3 0.10 -0.12 0.02 -0.04 3.93 3.89 3bsbB1 THR 1002 H -0.06 0.36 -0.41 -0.55 8.28 7.62 3bsbB1 THR 1002 HA 0.14 -0.03 0.71 -0.75 4.39 4.45 3bsbB1 THR 1002 HB -0.03 -0.06 0.18 -0.04 4.32 4.37 3bsbB1 THR 1002 HG23 -0.09 -0.01 -0.04 -0.04 1.22 1.03 3bsbB1 HIS 1003 H 0.01 0.25 -0.79 -0.55 8.41 7.34 3bsbB1 HIS 1003 HA -0.21 0.22 0.82 -0.75 4.63 4.70 3bsbB1 HIS 1003 HB2 -0.15 0.18 0.04 -0.04 3.26 3.30 3bsbB1 HIS 1003 HB3 -0.15 0.02 0.12 -0.04 3.20 3.14 3bsbB1 HIS 1003 HD2 -0.15 0.05 0.02 -0.04 6.97 6.84 3bsbB1 HIS 1003 HE1 -0.55 0.12 0.03 -0.04 7.75 7.31 3bsbB1 PRO 1004 HA -1.39 0.10 0.41 -0.51 4.44 3.06 3bsbB1 PRO 1004 HB2 -0.54 0.07 -0.01 -0.04 2.28 1.76 3bsbB1 PRO 1004 HB3 -0.50 0.05 0.09 -0.04 2.02 1.62 3bsbB1 PRO 1004 HG2 -1.32 -0.04 0.12 -0.04 2.03 0.75 3bsbB1 PRO 1004 HG3 -0.70 0.08 0.09 -0.04 2.03 1.45 3bsbB1 PRO 1004 HD2 -1.51 0.10 0.25 -0.04 3.68 2.48 3bsbB1 PRO 1004 HD3 -0.58 0.18 0.15 -0.04 3.65 3.35 3bsbB1 TYR 1005 H 0.01 0.09 -0.10 -0.55 8.29 7.74 3bsbB1 TYR 1005 HA -0.09 0.15 0.67 -0.75 4.56 4.54 3bsbB1 TYR 1005 HB2 0.01 0.14 0.07 -0.04 3.06 3.23 3bsbB1 TYR 1005 HB3 -0.08 0.01 0.06 -0.04 2.98 2.92 3bsbB1 TYR 1005 HD2 -0.00 0.08 -0.26 -0.04 7.15 6.92 3bsbB1 TYR 1005 HE2 0.01 -0.01 -0.19 -0.04 6.85 6.61 3bsbB1 GLY 1006 H 0.25 -0.01 -0.15 -0.55 8.43 7.97 3bsbB1 GLY 1006 HA2 0.02 -0.02 0.31 -0.51 4.01 3.82 3bsbB1 GLY 1006 HA3 -0.04 0.11 0.31 -0.51 4.01 3.88 3bsbB1 CYS 1007 H -0.03 0.37 -0.35 -0.55 8.50 7.94 3bsbB1 CYS 1007 HA 0.03 -0.01 0.44 -0.75 4.58 4.29 3bsbB1 CYS 1007 HB2 0.07 -0.06 -0.04 -0.04 2.97 2.90 3bsbB1 CYS 1007 HB3 0.03 0.17 0.04 -0.04 2.97 3.17 3bsbB1 ARG 1008 H -0.03 0.24 -0.15 -0.55 8.46 7.96 3bsbB1 ARG 1008 HA -0.04 0.03 0.40 -0.75 4.34 3.97 3bsbB1 ARG 1008 HB2 -0.05 0.11 0.13 -0.04 1.90 2.05 3bsbB1 ARG 1008 HB3 -0.06 -0.01 0.03 -0.04 1.80 1.72 3bsbB1 ARG 1008 HG2 -0.05 0.01 0.11 -0.04 1.67 1.70 3bsbB1 ARG 1008 HG3 -0.03 0.02 0.09 -0.04 1.67 1.70 3bsbB1 ARG 1008 HD2 -0.05 0.00 0.01 -0.04 3.22 3.14 3bsbB1 ARG 1008 HD3 -0.08 -0.02 -0.00 -0.04 3.22 3.08 3bsbB1 VAL 1009 H -0.01 0.45 -0.23 -0.55 8.24 7.90 3bsbB1 VAL 1009 HA -0.06 0.03 0.34 -0.75 4.13 3.68 3bsbB1 VAL 1009 HB 0.10 0.09 0.06 -0.04 2.12 2.32 3bsbB1 VAL 1009 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 3bsbB1 VAL 1009 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 3bsbB1 ILE 1010 H -0.01 0.56 -0.12 -0.55 8.25 8.14 3bsbB1 ILE 1010 HA -0.24 -0.02 0.41 -0.75 4.18 3.57 3bsbB1 ILE 1010 HB -0.00 0.16 0.15 -0.04 1.89 2.15 3bsbB1 ILE 1010 HG12 -0.08 -0.08 -0.02 -0.04 1.49 1.28 3bsbB1 ILE 1010 HG13 0.23 0.12 -0.01 -0.04 1.21 1.52 3bsbB1 ILE 1010 HG23 -0.07 -0.02 -0.19 -0.04 0.93 0.61 3bsbB1 ILE 1010 HD13 0.15 -0.04 -0.13 -0.04 0.88 0.82 3bsbB1 GLN 1011 H -0.10 0.56 -0.24 -0.55 8.47 8.14 3bsbB1 GLN 1011 HA -0.39 -0.00 0.40 -0.75 4.36 3.61 3bsbB1 GLN 1011 HB2 -0.10 0.16 0.09 -0.04 2.15 2.26 3bsbB1 GLN 1011 HB3 -0.26 -0.03 0.04 -0.04 2.02 1.73 3bsbB1 GLN 1011 HG2 -0.11 -0.09 -0.02 -0.04 2.40 2.13 3bsbB1 GLN 1011 HG3 -0.05 0.37 0.03 -0.04 2.39 2.70 3bsbB1 GLN 1011 HE21 -0.01 -0.03 -0.15 -0.04 6.97 6.74 3bsbB1 GLN 1011 HE22 0.01 -0.02 -0.38 -0.04 7.69 7.26 3bsbB1 ARG 1012 H -0.10 0.34 -0.31 -0.55 8.46 7.84 3bsbB1 ARG 1012 HA 0.02 0.06 0.33 -0.75 4.34 4.00 3bsbB1 ARG 1012 HB2 -0.07 0.15 0.18 -0.04 1.90 2.11 3bsbB1 ARG 1012 HB3 0.00 -0.02 -0.04 -0.04 1.80 1.70 3bsbB1 ARG 1012 HG2 -0.04 0.14 0.02 -0.04 1.67 1.75 3bsbB1 ARG 1012 HG3 -0.05 -0.04 0.02 -0.04 1.67 1.57 3bsbB1 ARG 1012 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 3bsbB1 ARG 1012 HD3 0.07 0.01 -0.02 -0.04 3.22 3.25 3bsbB1 ILE 1013 H -0.15 0.50 -0.09 -0.55 8.25 7.96 3bsbB1 ILE 1013 HA -0.11 -0.04 0.38 -0.75 4.18 3.66 3bsbB1 ILE 1013 HB -0.24 0.19 0.17 -0.04 1.89 1.97 3bsbB1 ILE 1013 HG12 -0.28 -0.07 -0.02 -0.04 1.49 1.08 3bsbB1 ILE 1013 HG13 -0.27 0.17 0.03 -0.04 1.21 1.09 3bsbB1 ILE 1013 HG23 -0.19 -0.03 -0.23 -0.04 0.93 0.45 3bsbB1 ILE 1013 HD13 -0.77 -0.03 -0.13 -0.04 0.88 -0.10 3bsbB1 LEU 1014 H -0.18 0.48 -0.27 -0.55 8.37 7.85 3bsbB1 LEU 1014 HA -0.08 -0.04 0.38 -0.75 4.35 3.86 3bsbB1 LEU 1014 HB2 -0.37 0.15 0.07 -0.04 1.64 1.44 3bsbB1 LEU 1014 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.48 3bsbB1 LEU 1014 HG -0.15 0.18 0.02 -0.04 1.64 1.65 3bsbB1 LEU 1014 HD13 -0.13 -0.04 -0.11 -0.04 0.93 0.62 3bsbB1 LEU 1014 HD23 -0.06 -0.04 -0.05 -0.04 0.89 0.70 3bsbB1 GLU 1015 H -0.12 0.26 -0.41 -0.55 8.60 7.78 3bsbB1 GLU 1015 HA -0.09 0.07 0.56 -0.75 4.29 4.08 3bsbB1 GLU 1015 HB2 -0.19 0.05 0.15 -0.04 2.09 2.06 3bsbB1 GLU 1015 HB3 -0.40 -0.06 0.02 -0.04 1.99 1.51 3bsbB1 GLU 1015 HG2 0.11 -0.05 -0.02 -0.04 2.34 2.34 3bsbB1 GLU 1015 HG3 -0.03 0.31 0.06 -0.04 2.34 2.64 3bsbB1 HIS 1016 H -0.03 0.45 0.03 -0.55 8.41 8.32 3bsbB1 HIS 1016 HA -0.04 0.22 1.13 -0.75 4.63 5.18 3bsbB1 HIS 1016 HB2 -0.08 -0.05 0.00 -0.04 3.26 3.10 3bsbB1 HIS 1016 HB3 -0.06 0.04 0.02 -0.04 3.20 3.16 3bsbB1 HIS 1016 HD2 -0.07 -0.03 -0.05 -0.04 6.97 6.78 3bsbB1 HIS 1016 HE1 -0.04 -0.04 0.00 -0.04 7.75 7.62 3bsbB1 CYS 1017 H -0.02 0.39 0.18 -0.55 8.50 8.50 3bsbB1 CYS 1017 HA -0.02 -0.01 0.55 -0.75 4.58 4.35 3bsbB1 CYS 1017 HB2 -0.08 0.21 0.18 -0.04 2.97 3.24 3bsbB1 CYS 1017 HB3 -0.06 -0.11 -0.02 -0.04 2.97 2.74 3bsbB1 LEU 1018 H -0.02 -0.02 0.14 -0.55 8.37 7.93 3bsbB1 LEU 1018 HA -0.01 0.27 0.43 -0.75 4.35 4.28 3bsbB1 LEU 1018 HB2 -0.01 -0.12 0.08 -0.04 1.64 1.54 3bsbB1 LEU 1018 HB3 -0.01 -0.05 0.13 -0.04 1.64 1.68 3bsbB1 LEU 1018 HG -0.01 0.02 0.09 -0.04 1.64 1.70 3bsbB1 LEU 1018 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 3bsbB1 LEU 1018 HD23 -0.00 0.04 0.06 -0.04 0.89 0.95 3bsbB1 PRO 1019 HA -0.01 0.14 0.46 -0.51 4.44 4.53 3bsbB1 PRO 1019 HB2 -0.00 -0.06 0.14 -0.04 2.28 2.32 3bsbB1 PRO 1019 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 3bsbB1 PRO 1019 HG2 -0.00 0.05 0.11 -0.04 2.03 2.14 3bsbB1 PRO 1019 HG3 -0.00 0.14 0.10 -0.04 2.03 2.23 3bsbB1 PRO 1019 HD2 -0.01 0.04 0.24 -0.04 3.68 3.91 3bsbB1 PRO 1019 HD3 -0.01 0.28 0.20 -0.04 3.65 4.08 3bsbB1 ASP 1020 H -0.01 0.14 -0.08 -0.55 8.40 7.90 3bsbB1 ASP 1020 HA -0.00 0.08 0.37 -0.75 4.63 4.33 3bsbB1 ASP 1020 HB2 -0.00 0.03 0.08 -0.04 2.71 2.78 3bsbB1 ASP 1020 HB3 -0.00 -0.01 0.10 -0.04 2.70 2.74 3bsbB1 GLN 1021 H -0.02 0.09 -0.55 -0.55 8.47 7.44 3bsbB1 GLN 1021 HA -0.02 0.09 0.56 -0.75 4.36 4.24 3bsbB1 GLN 1021 HB2 -0.04 0.15 -0.01 -0.04 2.15 2.21 3bsbB1 GLN 1021 HB3 -0.05 -0.01 0.00 -0.04 2.02 1.91 3bsbB1 GLN 1021 HG2 -0.02 0.01 -0.06 -0.04 2.40 2.30 3bsbB1 GLN 1021 HG3 -0.02 -0.12 -0.06 -0.04 2.39 2.15 3bsbB1 GLN 1021 HE21 -0.03 0.43 -0.14 -0.04 6.97 7.19 3bsbB1 GLN 1021 HE22 -0.02 -0.06 -0.06 -0.04 7.69 7.50 3bsbB1 THR 1022 H -0.02 0.57 -0.09 -0.55 8.28 8.19 3bsbB1 THR 1022 HA -0.05 0.04 0.38 -0.75 4.39 4.01 3bsbB1 THR 1022 HB -0.03 -0.08 0.03 -0.04 4.32 4.20 3bsbB1 THR 1022 HG23 -0.04 0.14 -0.16 -0.04 1.22 1.11 3bsbB1 LEU 1023 H -0.01 0.36 -0.31 -0.55 8.37 7.86 3bsbB1 LEU 1023 HA 0.02 -0.01 0.37 -0.75 4.35 3.97 3bsbB1 LEU 1023 HB2 0.01 0.14 0.11 -0.04 1.64 1.86 3bsbB1 LEU 1023 HB3 0.01 0.12 0.07 -0.04 1.64 1.80 3bsbB1 LEU 1023 HG 0.02 -0.05 -0.12 -0.04 1.64 1.44 3bsbB1 LEU 1023 HD13 0.03 -0.01 0.00 -0.04 0.93 0.90 3bsbB1 LEU 1023 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 3bsbB1 PRO 1024 HA 0.02 0.02 0.42 -0.51 4.44 4.39 3bsbB1 PRO 1024 HB2 0.02 -0.00 -0.04 -0.04 2.28 2.22 3bsbB1 PRO 1024 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 3bsbB1 PRO 1024 HG2 -0.01 0.18 -0.02 -0.04 2.03 2.15 3bsbB1 PRO 1024 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 3bsbB1 PRO 1024 HD2 -0.01 0.09 -0.31 -0.04 3.68 3.42 3bsbB1 PRO 1024 HD3 0.00 0.11 0.08 -0.04 3.65 3.80 3bsbB1 ILE 1025 H -0.01 0.33 -0.65 -0.55 8.25 7.37 3bsbB1 ILE 1025 HA 0.02 0.03 0.58 -0.75 4.18 4.05 3bsbB1 ILE 1025 HB -0.05 0.21 0.13 -0.04 1.89 2.14 3bsbB1 ILE 1025 HG12 -0.05 0.06 -0.05 -0.04 1.49 1.41 3bsbB1 ILE 1025 HG13 -0.14 0.03 -0.04 -0.04 1.21 1.02 3bsbB1 ILE 1025 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.70 3bsbB1 ILE 1025 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 3bsbB1 LEU 1026 H -0.02 0.69 0.13 -0.55 8.37 8.63 3bsbB1 LEU 1026 HA -0.13 -0.00 0.39 -0.75 4.35 3.85 3bsbB1 LEU 1026 HB2 0.03 0.11 0.17 -0.04 1.64 1.91 3bsbB1 LEU 1026 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 3bsbB1 LEU 1026 HG -0.04 0.04 0.05 -0.04 1.64 1.65 3bsbB1 LEU 1026 HD13 0.02 0.00 -0.09 -0.04 0.93 0.83 3bsbB1 LEU 1026 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.79 3bsbB1 GLU 1027 H 0.03 0.54 -0.28 -0.55 8.60 8.35 3bsbB1 GLU 1027 HA 0.16 0.02 0.36 -0.75 4.29 4.08 3bsbB1 GLU 1027 HB2 0.05 0.06 0.05 -0.04 2.09 2.20 3bsbB1 GLU 1027 HB3 0.03 0.08 0.05 -0.04 1.99 2.12 3bsbB1 GLU 1027 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 3bsbB1 GLU 1027 HG3 0.03 -0.02 -0.19 -0.04 2.34 2.12 3bsbB1 GLU 1028 H 0.03 0.37 -0.31 -0.55 8.60 8.15 3bsbB1 GLU 1028 HA 0.03 0.06 0.49 -0.75 4.29 4.12 3bsbB1 GLU 1028 HB2 0.07 0.19 0.15 -0.04 2.09 2.46 3bsbB1 GLU 1028 HB3 0.12 -0.15 0.01 -0.04 1.99 1.93 3bsbB1 GLU 1028 HG2 0.06 0.00 0.06 -0.04 2.34 2.42 3bsbB1 GLU 1028 HG3 0.05 0.20 0.11 -0.04 2.34 2.66 3bsbB1 LEU 1029 H -0.04 0.43 -0.24 -0.55 8.37 7.97 3bsbB1 LEU 1029 HA 0.04 0.00 0.39 -0.75 4.35 4.03 3bsbB1 LEU 1029 HB2 -0.22 0.12 0.14 -0.04 1.64 1.63 3bsbB1 LEU 1029 HB3 -0.13 -0.03 -0.09 -0.04 1.64 1.35 3bsbB1 LEU 1029 HG -0.02 0.08 -0.09 -0.04 1.64 1.58 3bsbB1 LEU 1029 HD13 -0.07 0.00 -0.13 -0.04 0.93 0.70 3bsbB1 LEU 1029 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 3bsbB1 HIS 1030 H -0.20 0.64 -0.06 -0.55 8.41 8.24 3bsbB1 HIS 1030 HA -0.02 -0.01 0.32 -0.75 4.63 4.17 3bsbB1 HIS 1030 HB2 -0.03 0.14 0.12 -0.04 3.26 3.45 3bsbB1 HIS 1030 HB3 -0.03 -0.02 -0.01 -0.04 3.20 3.10 3bsbB1 HIS 1030 HD2 -0.01 -0.03 -0.05 -0.04 6.97 6.84 3bsbB1 HIS 1030 HE1 0.00 -0.08 -0.03 -0.04 7.75 7.60 3bsbB1 GLN 1031 H -0.01 0.33 -0.37 -0.55 8.47 7.89 3bsbB1 GLN 1031 HA -0.12 0.04 0.36 -0.75 4.36 3.87 3bsbB1 GLN 1031 HB2 -0.16 0.12 0.12 -0.04 2.15 2.19 3bsbB1 GLN 1031 HB3 -0.46 -0.05 -0.00 -0.04 2.02 1.47 3bsbB1 GLN 1031 HG2 -0.11 -0.03 0.05 -0.04 2.40 2.28 3bsbB1 GLN 1031 HG3 -0.05 0.13 0.06 -0.04 2.39 2.49 3bsbB1 GLN 1031 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 3bsbB1 GLN 1031 HE22 -0.04 0.00 -0.01 -0.04 7.69 7.61 3bsbB1 HIS 1032 H -0.07 0.44 -0.42 -0.55 8.41 7.81 3bsbB1 HIS 1032 HA -0.27 0.18 0.96 -0.75 4.63 4.75 3bsbB1 HIS 1032 HB2 -0.28 0.10 0.06 -0.04 3.26 3.11 3bsbB1 HIS 1032 HB3 -0.80 -0.13 0.12 -0.04 3.20 2.35 3bsbB1 HIS 1032 HD2 -0.72 -0.02 0.02 -0.04 6.97 6.21 3bsbB1 HIS 1032 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.62 3bsbB1 THR 1033 H -0.02 0.44 -0.15 -0.55 8.28 8.00 3bsbB1 THR 1033 HA 0.01 -0.03 0.23 -0.75 4.39 3.84 3bsbB1 THR 1033 HB 0.05 -0.00 0.07 -0.04 4.32 4.40 3bsbB1 THR 1033 HG23 0.01 0.08 -0.04 -0.04 1.22 1.24 3bsbB1 GLU 1034 H -0.02 0.15 -0.46 -0.55 8.60 7.72 3bsbB1 GLU 1034 HA -0.01 0.12 0.53 -0.75 4.29 4.17 3bsbB1 GLU 1034 HB2 -0.02 0.09 0.04 -0.04 2.09 2.16 3bsbB1 GLU 1034 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.97 3bsbB1 GLU 1034 HG2 -0.01 -0.03 -0.32 -0.04 2.34 1.94 3bsbB1 GLU 1034 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 3bsbB1 GLN 1035 H -0.01 0.34 0.05 -0.55 8.47 8.31 3bsbB1 GLN 1035 HA 0.04 0.09 0.49 -0.75 4.36 4.23 3bsbB1 GLN 1035 HB2 0.02 0.09 0.09 -0.04 2.15 2.31 3bsbB1 GLN 1035 HB3 0.20 -0.03 0.05 -0.04 2.02 2.21 3bsbB1 GLN 1035 HG2 0.08 0.00 0.03 -0.04 2.40 2.47 3bsbB1 GLN 1035 HG3 0.05 0.00 0.01 -0.04 2.39 2.41 3bsbB1 GLN 1035 HE21 -0.03 0.06 0.01 -0.04 6.97 6.97 3bsbB1 GLN 1035 HE22 -0.00 0.01 -0.05 -0.04 7.69 7.61 3bsbB1 LEU 1036 H 0.05 0.39 -0.33 -0.55 8.37 7.93 3bsbB1 LEU 1036 HA 0.12 0.03 0.46 -0.75 4.35 4.20 3bsbB1 LEU 1036 HB2 0.06 0.11 -0.11 -0.04 1.64 1.66 3bsbB1 LEU 1036 HB3 0.07 0.02 -0.12 -0.04 1.64 1.56 3bsbB1 LEU 1036 HG 0.17 0.07 -0.15 -0.04 1.64 1.70 3bsbB1 LEU 1036 HD13 0.12 0.01 -0.11 -0.04 0.93 0.91 3bsbB1 LEU 1036 HD23 0.29 -0.01 -0.09 -0.04 0.89 1.04 3bsbB1 VAL 1037 H -0.00 0.40 -0.27 -0.55 8.24 7.82 3bsbB1 VAL 1037 HA -0.03 0.05 0.32 -0.75 4.13 3.71 3bsbB1 VAL 1037 HB -0.05 -0.07 0.09 -0.04 2.12 2.05 3bsbB1 VAL 1037 HG13 -0.01 0.09 0.03 -0.04 0.97 1.04 3bsbB1 VAL 1037 HG23 -0.07 0.05 -0.05 -0.04 0.95 0.83 3bsbB1 GLN 1038 H -0.03 0.23 -0.67 -0.55 8.47 7.45 3bsbB1 GLN 1038 HA -0.14 0.04 0.71 -0.75 4.36 4.21 3bsbB1 GLN 1038 HB2 -0.03 0.13 0.02 -0.04 2.15 2.23 3bsbB1 GLN 1038 HB3 -0.09 -0.06 0.14 -0.04 2.02 1.97 3bsbB1 GLN 1038 HG2 -0.61 -0.10 -0.07 -0.04 2.40 1.58 3bsbB1 GLN 1038 HG3 -0.17 0.10 -0.07 -0.04 2.39 2.21 3bsbB1 GLN 1038 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 3bsbB1 GLN 1038 HE22 -0.06 0.21 0.01 -0.04 7.69 7.81 3bsbB1 ASP 1039 H -0.01 0.33 -0.38 -0.55 8.40 7.80 3bsbB1 ASP 1039 HA -0.03 0.17 0.76 -0.75 4.63 4.78 3bsbB1 ASP 1039 HB2 0.03 0.19 0.09 -0.04 2.71 2.98 3bsbB1 ASP 1039 HB3 -0.00 -0.02 0.18 -0.04 2.70 2.82 3bsbB1 GLN 1040 H -0.40 0.20 0.16 -0.55 8.47 7.88 3bsbB1 GLN 1040 HA -1.97 0.12 0.34 -0.75 4.36 2.10 3bsbB1 GLN 1040 HB2 -0.78 0.05 0.09 -0.04 2.15 1.47 3bsbB1 GLN 1040 HB3 -0.58 0.02 0.13 -0.04 2.02 1.54 3bsbB1 GLN 1040 HG2 -0.61 -0.11 0.10 -0.04 2.40 1.73 3bsbB1 GLN 1040 HG3 -2.15 0.05 -0.19 -0.04 2.39 0.06 3bsbB1 GLN 1040 HE21 -0.08 0.01 0.03 -0.04 6.97 6.88 3bsbB1 GLN 1040 HE22 -0.14 0.02 0.04 -0.04 7.69 7.56 3bsbB1 TYR 1041 H -0.23 -0.15 -0.39 -0.55 8.29 6.97 3bsbB1 TYR 1041 HA 0.13 0.25 0.91 -0.75 4.56 5.09 3bsbB1 TYR 1041 HB2 -0.04 0.05 0.06 -0.04 3.06 3.09 3bsbB1 TYR 1041 HB3 0.01 0.06 -0.05 -0.04 2.98 2.96 3bsbB1 TYR 1041 HD2 -0.05 0.05 -0.23 -0.04 7.15 6.88 3bsbB1 TYR 1041 HE2 -0.10 0.04 -0.07 -0.04 6.85 6.68 3bsbB1 GLY 1042 H 0.05 -0.08 0.01 -0.55 8.43 7.86 3bsbB1 GLY 1042 HA2 0.09 0.06 0.34 -0.51 4.01 3.99 3bsbB1 GLY 1042 HA3 0.07 0.03 0.32 -0.51 4.01 3.92 3bsbB1 ASN 1043 H -0.09 0.29 -0.39 -0.55 8.53 7.79 3bsbB1 ASN 1043 HA -0.04 -0.03 0.32 -0.75 4.76 4.26 3bsbB1 ASN 1043 HB2 -0.09 0.00 0.05 -0.04 2.88 2.81 3bsbB1 ASN 1043 HB3 -0.10 0.13 -0.07 -0.04 2.79 2.71 3bsbB1 ASN 1043 HD21 -0.68 0.04 -0.14 -0.04 7.03 6.21 3bsbB1 ASN 1043 HD22 -0.39 0.22 -0.21 -0.04 7.74 7.32 3bsbB1 TYR 1044 H 0.08 0.53 -0.40 -0.55 8.29 7.96 3bsbB1 TYR 1044 HA 0.02 0.08 0.51 -0.75 4.56 4.42 3bsbB1 TYR 1044 HB2 0.04 0.25 0.11 -0.04 3.06 3.42 3bsbB1 TYR 1044 HB3 0.05 -0.03 -0.03 -0.04 2.98 2.92 3bsbB1 TYR 1044 HD2 0.02 0.01 0.06 -0.04 7.15 7.21 3bsbB1 TYR 1044 HE2 -0.02 0.04 0.03 -0.04 6.85 6.87 3bsbB1 VAL 1045 H 0.12 0.31 -0.20 -0.55 8.24 7.92 3bsbB1 VAL 1045 HA 0.07 0.11 0.47 -0.75 4.13 4.03 3bsbB1 VAL 1045 HB 0.06 0.09 0.09 -0.04 2.12 2.32 3bsbB1 VAL 1045 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 3bsbB1 VAL 1045 HG23 0.06 0.03 0.01 -0.04 0.95 1.02 3bsbB1 ILE 1046 H 0.04 0.44 -0.12 -0.55 8.25 8.07 3bsbB1 ILE 1046 HA 0.02 0.03 0.39 -0.75 4.18 3.86 3bsbB1 ILE 1046 HB 0.01 0.09 -0.00 -0.04 1.89 1.95 3bsbB1 ILE 1046 HG12 0.03 0.24 -0.04 -0.04 1.49 1.68 3bsbB1 ILE 1046 HG13 0.01 0.00 -0.15 -0.04 1.21 1.04 3bsbB1 ILE 1046 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.79 3bsbB1 ILE 1046 HD13 0.00 -0.02 -0.12 -0.04 0.88 0.70 3bsbB1 GLN 1047 H 0.03 0.38 -0.34 -0.55 8.47 8.00 3bsbB1 GLN 1047 HA -0.02 0.02 0.35 -0.75 4.36 3.96 3bsbB1 GLN 1047 HB2 0.04 0.11 0.15 -0.04 2.15 2.41 3bsbB1 GLN 1047 HB3 0.03 0.02 -0.11 -0.04 2.02 1.92 3bsbB1 GLN 1047 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 3bsbB1 GLN 1047 HG3 -0.04 -0.03 -0.11 -0.04 2.39 2.18 3bsbB1 GLN 1047 HE21 -0.17 -0.02 -0.08 -0.04 6.97 6.66 3bsbB1 GLN 1047 HE22 -0.18 0.11 -0.16 -0.04 7.69 7.42 3bsbB1 HIS 1048 H 0.16 0.33 -0.48 -0.55 8.41 7.87 3bsbB1 HIS 1048 HA 0.01 0.04 0.34 -0.75 4.63 4.27 3bsbB1 HIS 1048 HB2 0.07 0.11 0.11 -0.04 3.26 3.52 3bsbB1 HIS 1048 HB3 0.04 0.14 0.09 -0.04 3.20 3.43 3bsbB1 HIS 1048 HD2 0.07 -0.02 -0.02 -0.04 6.97 6.95 3bsbB1 HIS 1048 HE1 -0.03 0.08 -0.25 -0.04 7.75 7.51 3bsbB1 VAL 1049 H 0.10 0.35 -0.28 -0.55 8.24 7.86 3bsbB1 VAL 1049 HA 0.12 0.04 0.35 -0.75 4.13 3.89 3bsbB1 VAL 1049 HB 0.03 0.17 0.10 -0.04 2.12 2.38 3bsbB1 VAL 1049 HG13 0.05 -0.03 -0.22 -0.04 0.97 0.74 3bsbB1 VAL 1049 HG23 0.01 0.04 -0.00 -0.04 0.95 0.95 3bsbB1 LEU 1050 H -0.04 0.42 -0.27 -0.55 8.37 7.93 3bsbB1 LEU 1050 HA -0.05 -0.04 0.32 -0.75 4.35 3.82 3bsbB1 LEU 1050 HB2 -0.10 0.19 0.10 -0.04 1.64 1.79 3bsbB1 LEU 1050 HB3 -0.09 0.04 -0.13 -0.04 1.64 1.42 3bsbB1 LEU 1050 HG 0.00 0.01 -0.04 -0.04 1.64 1.57 3bsbB1 LEU 1050 HD13 0.01 -0.04 -0.19 -0.04 0.93 0.67 3bsbB1 LEU 1050 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.78 3bsbB1 GLU 1051 H -0.34 0.33 -0.24 -0.55 8.60 7.81 3bsbB1 GLU 1051 HA -1.07 0.10 0.61 -0.75 4.29 3.17 3bsbB1 GLU 1051 HB2 -0.62 0.04 0.10 -0.04 2.09 1.57 3bsbB1 GLU 1051 HB3 -1.22 -0.02 -0.03 -0.04 1.99 0.67 3bsbB1 GLU 1051 HG2 -0.40 -0.02 0.01 -0.04 2.34 1.90 3bsbB1 GLU 1051 HG3 -0.48 -0.02 -0.04 -0.04 2.34 1.75 3bsbB1 HIS 1052 H -0.25 0.32 -0.17 -0.55 8.41 7.77 3bsbB1 HIS 1052 HA -0.11 0.19 0.94 -0.75 4.63 4.90 3bsbB1 HIS 1052 HB2 -0.26 0.04 -0.03 -0.04 3.26 2.96 3bsbB1 HIS 1052 HB3 -0.13 -0.03 0.12 -0.04 3.20 3.12 3bsbB1 HIS 1052 HD2 -1.45 -0.01 -0.03 -0.04 6.97 5.43 3bsbB1 HIS 1052 HE1 -0.10 -0.04 -0.05 -0.04 7.75 7.51 3bsbB1 GLY 1053 H -0.03 0.52 0.06 -0.55 8.43 8.43 3bsbB1 GLY 1053 HA2 0.05 0.10 0.62 -0.51 4.01 4.27 3bsbB1 GLY 1053 HA3 0.04 -0.04 0.42 -0.51 4.01 3.92 3bsbB1 ARG 1054 H 0.04 0.04 0.17 -0.55 8.46 8.16 3bsbB1 ARG 1054 HA 0.02 0.23 0.56 -0.75 4.34 4.40 3bsbB1 ARG 1054 HB2 0.03 -0.12 0.12 -0.04 1.90 1.89 3bsbB1 ARG 1054 HB3 0.02 -0.06 0.08 -0.04 1.80 1.79 3bsbB1 ARG 1054 HG2 0.02 0.09 0.06 -0.04 1.67 1.80 3bsbB1 ARG 1054 HG3 0.02 0.07 0.08 -0.04 1.67 1.80 3bsbB1 ARG 1054 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 3bsbB1 ARG 1054 HD3 0.01 0.04 0.03 -0.04 3.22 3.26 3bsbB1 PRO 1055 HA 0.02 0.15 0.37 -0.51 4.44 4.48 3bsbB1 PRO 1055 HB2 0.01 -0.04 0.09 -0.04 2.28 2.30 3bsbB1 PRO 1055 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 3bsbB1 PRO 1055 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 3bsbB1 PRO 1055 HG3 0.02 0.18 0.11 -0.04 2.03 2.29 3bsbB1 PRO 1055 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 3bsbB1 PRO 1055 HD3 0.02 0.27 0.27 -0.04 3.65 4.17 3bsbB1 GLU 1056 H 0.01 0.15 -0.19 -0.55 8.60 8.03 3bsbB1 GLU 1056 HA -0.01 0.06 0.31 -0.75 4.29 3.89 3bsbB1 GLU 1056 HB2 0.00 0.01 -0.03 -0.04 2.09 2.03 3bsbB1 GLU 1056 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 3bsbB1 GLU 1056 HG2 -0.01 0.04 0.01 -0.04 2.34 2.35 3bsbB1 GLU 1056 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 3bsbB1 ASP 1057 H 0.03 0.26 -0.44 -0.55 8.40 7.70 3bsbB1 ASP 1057 HA 0.08 0.04 0.45 -0.75 4.63 4.44 3bsbB1 ASP 1057 HB2 0.07 0.23 0.12 -0.04 2.71 3.10 3bsbB1 ASP 1057 HB3 0.15 -0.00 -0.02 -0.04 2.70 2.78 3bsbB1 LYS 1058 H 0.04 0.49 -0.08 -0.55 8.42 8.32 3bsbB1 LYS 1058 HA 0.05 0.01 0.27 -0.75 4.32 3.88 3bsbB1 LYS 1058 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 3bsbB1 LYS 1058 HB3 0.03 -0.05 -0.09 -0.04 1.79 1.65 3bsbB1 LYS 1058 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 3bsbB1 LYS 1058 HG3 0.02 0.01 -0.20 -0.04 1.46 1.25 3bsbB1 LYS 1058 HD2 0.03 -0.12 -0.22 -0.04 1.69 1.34 3bsbB1 LYS 1058 HD3 0.04 -0.03 -0.08 -0.04 1.68 1.57 3bsbB1 LYS 1058 HE2 0.07 -0.02 0.00 -0.04 2.99 3.00 3bsbB1 LYS 1058 HE3 0.08 0.05 0.03 -0.04 2.99 3.10 3bsbB1 SER 1059 H 0.01 0.72 -0.19 -0.55 8.46 8.46 3bsbB1 SER 1059 HA 0.00 -0.06 0.30 -0.75 4.49 3.97 3bsbB1 SER 1059 HB2 -0.02 0.15 0.09 -0.04 3.95 4.13 3bsbB1 SER 1059 HB3 -0.02 -0.02 -0.07 -0.04 3.93 3.77 3bsbB1 LYS 1060 H -0.05 0.39 -0.29 -0.55 8.42 7.92 3bsbB1 LYS 1060 HA -0.07 -0.00 0.38 -0.75 4.32 3.87 3bsbB1 LYS 1060 HB2 -0.22 0.18 0.19 -0.04 1.87 1.98 3bsbB1 LYS 1060 HB3 -0.26 -0.05 -0.01 -0.04 1.79 1.43 3bsbB1 LYS 1060 HG2 -0.24 -0.04 0.03 -0.04 1.46 1.17 3bsbB1 LYS 1060 HG3 -0.21 0.13 0.10 -0.04 1.46 1.45 3bsbB1 LYS 1060 HD2 -0.74 -0.01 0.00 -0.04 1.69 0.90 3bsbB1 LYS 1060 HD3 -1.54 -0.03 0.00 -0.04 1.68 0.07 3bsbB1 LYS 1060 HE2 -0.23 -0.04 -0.05 -0.04 2.99 2.64 3bsbB1 LYS 1060 HE3 -0.24 -0.01 -0.02 -0.04 2.99 2.67 3bsbB1 ILE 1061 H 0.08 0.46 -0.10 -0.55 8.25 8.14 3bsbB1 ILE 1061 HA 0.07 -0.01 0.34 -0.75 4.18 3.83 3bsbB1 ILE 1061 HB 0.05 0.15 0.13 -0.04 1.89 2.18 3bsbB1 ILE 1061 HG12 0.08 -0.06 -0.02 -0.04 1.49 1.45 3bsbB1 ILE 1061 HG13 0.18 0.04 0.03 -0.04 1.21 1.42 3bsbB1 ILE 1061 HG23 0.03 -0.01 -0.21 -0.04 0.93 0.69 3bsbB1 ILE 1061 HD13 0.04 0.00 -0.07 -0.04 0.88 0.81 3bsbB1 VAL 1062 H 0.02 0.64 -0.05 -0.55 8.24 8.30 3bsbB1 VAL 1062 HA 0.01 -0.02 0.32 -0.75 4.13 3.69 3bsbB1 VAL 1062 HB 0.02 0.02 0.04 -0.04 2.12 2.17 3bsbB1 VAL 1062 HG13 0.01 0.03 -0.00 -0.04 0.97 0.96 3bsbB1 VAL 1062 HG23 0.01 -0.03 -0.09 -0.04 0.95 0.80 3bsbB1 ALA 1063 H -0.00 0.53 -0.41 -0.55 8.40 7.96 3bsbB1 ALA 1063 HA -0.00 -0.03 0.45 -0.75 4.34 4.00 3bsbB1 ALA 1063 HB3 -0.02 0.03 0.10 -0.04 1.41 1.49 3bsbB1 GLU 1064 H 0.01 0.51 -0.23 -0.55 8.60 8.34 3bsbB1 GLU 1064 HA -0.01 0.09 0.59 -0.75 4.29 4.21 3bsbB1 GLU 1064 HB2 0.01 0.12 0.06 -0.04 2.09 2.24 3bsbB1 GLU 1064 HB3 0.00 -0.11 -0.01 -0.04 1.99 1.82 3bsbB1 GLU 1064 HG2 0.00 0.19 -0.01 -0.04 2.34 2.48 3bsbB1 GLU 1064 HG3 0.03 -0.08 -0.05 -0.04 2.34 2.19 3bsbB1 ILE 1065 H 0.00 0.28 -0.27 -0.55 8.25 7.71 3bsbB1 ILE 1065 HA -0.00 0.05 0.52 -0.75 4.18 4.00 3bsbB1 ILE 1065 HB 0.01 0.11 0.08 -0.04 1.89 2.04 3bsbB1 ILE 1065 HG12 0.00 -0.02 -0.16 -0.04 1.49 1.27 3bsbB1 ILE 1065 HG13 -0.00 -0.08 -0.08 -0.04 1.21 1.01 3bsbB1 ILE 1065 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.67 3bsbB1 ILE 1065 HD13 -0.01 0.03 -0.17 -0.04 0.88 0.69 3bsbB1 ARG 1066 H 0.00 0.39 -0.13 -0.55 8.46 8.16 3bsbB1 ARG 1066 HA 0.00 -0.13 0.42 -0.75 4.34 3.88 3bsbB1 ARG 1066 HB2 -0.00 0.15 0.13 -0.04 1.90 2.13 3bsbB1 ARG 1066 HB3 0.00 -0.03 -0.02 -0.04 1.80 1.72 3bsbB1 ARG 1066 HG2 0.00 -0.03 -0.03 -0.04 1.67 1.58 3bsbB1 ARG 1066 HG3 0.00 -0.02 0.01 -0.04 1.67 1.62 3bsbB1 ARG 1066 HD2 0.00 -0.06 -0.10 -0.04 3.22 3.02 3bsbB1 ARG 1066 HD3 0.00 0.14 -0.29 -0.04 3.22 3.03 3bsbB1 GLY 1067 H 0.00 0.06 0.19 -0.55 8.43 8.13 3bsbB1 GLY 1067 HA2 0.00 0.00 0.36 -0.51 4.01 3.87 3bsbB1 GLY 1067 HA3 0.00 0.24 0.70 -0.51 4.01 4.44 3bsbB1 ASN 1068 H 0.00 0.43 -0.14 -0.55 8.53 8.27 3bsbB1 ASN 1068 HA 0.01 0.15 0.88 -0.75 4.76 5.05 3bsbB1 ASN 1068 HB2 -0.00 0.22 -0.02 -0.04 2.88 3.03 3bsbB1 ASN 1068 HB3 -0.00 -0.18 0.13 -0.04 2.79 2.70 3bsbB1 ASN 1068 HD21 -0.00 -0.02 -0.14 -0.04 7.03 6.83 3bsbB1 ASN 1068 HD22 -0.01 0.22 -0.21 -0.04 7.74 7.71 3bsbB1 VAL 1069 H 0.01 0.05 0.06 -0.55 8.24 7.81 3bsbB1 VAL 1069 HA 0.01 0.09 0.31 -0.75 4.13 3.78 3bsbB1 VAL 1069 HB 0.01 -0.05 0.04 -0.04 2.12 2.09 3bsbB1 VAL 1069 HG13 0.01 0.04 -0.12 -0.04 0.97 0.86 3bsbB1 VAL 1069 HG23 0.01 -0.00 0.06 -0.04 0.95 0.97 3bsbB1 LEU 1070 H 0.01 0.11 -0.27 -0.55 8.37 7.67 3bsbB1 LEU 1070 HA 0.01 0.09 0.28 -0.75 4.35 3.98 3bsbB1 LEU 1070 HB2 0.01 0.03 -0.01 -0.04 1.64 1.64 3bsbB1 LEU 1070 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 3bsbB1 LEU 1070 HG 0.02 0.01 -0.39 -0.04 1.64 1.23 3bsbB1 LEU 1070 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 3bsbB1 LEU 1070 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 3bsbB1 VAL 1071 H 0.01 0.17 -0.17 -0.55 8.24 7.70 3bsbB1 VAL 1071 HA 0.03 0.12 0.57 -0.75 4.13 4.09 3bsbB1 VAL 1071 HB 0.03 -0.00 0.02 -0.04 2.12 2.13 3bsbB1 VAL 1071 HG13 0.02 0.00 0.01 -0.04 0.97 0.96 3bsbB1 VAL 1071 HG23 0.01 0.04 0.02 -0.04 0.95 0.98 3bsbB1 LEU 1072 H 0.01 0.64 0.02 -0.55 8.37 8.50 3bsbB1 LEU 1072 HA 0.02 -0.00 0.42 -0.75 4.35 4.03 3bsbB1 LEU 1072 HB2 -0.00 0.13 -0.03 -0.04 1.64 1.70 3bsbB1 LEU 1072 HB3 -0.02 -0.06 -0.10 -0.04 1.64 1.42 3bsbB1 LEU 1072 HG -0.02 0.03 0.03 -0.04 1.64 1.64 3bsbB1 LEU 1072 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.82 3bsbB1 LEU 1072 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.70 3bsbB1 SER 1073 H 0.02 0.39 -0.48 -0.55 8.46 7.84 3bsbB1 SER 1073 HA 0.04 0.03 0.38 -0.75 4.49 4.19 3bsbB1 SER 1073 HB2 0.02 0.15 0.04 -0.04 3.95 4.12 3bsbB1 SER 1073 HB3 0.03 -0.11 0.04 -0.04 3.93 3.85 3bsbB1 GLN 1074 H 0.05 0.36 -0.47 -0.55 8.47 7.87 3bsbB1 GLN 1074 HA 0.10 -0.01 0.75 -0.75 4.36 4.45 3bsbB1 GLN 1074 HB2 0.04 0.13 0.08 -0.04 2.15 2.36 3bsbB1 GLN 1074 HB3 0.04 -0.07 0.13 -0.04 2.02 2.08 3bsbB1 GLN 1074 HG2 -0.00 -0.10 -0.01 -0.04 2.40 2.25 3bsbB1 GLN 1074 HG3 0.02 0.04 -0.10 -0.04 2.39 2.30 3bsbB1 GLN 1074 HE21 0.01 -0.10 -0.05 -0.04 6.97 6.79 3bsbB1 GLN 1074 HE22 0.02 0.45 0.09 -0.04 7.69 8.21 3bsbB1 HIS 1075 H 0.09 0.27 -0.39 -0.55 8.41 7.84 3bsbB1 HIS 1075 HA -0.14 0.07 0.64 -0.75 4.63 4.45 3bsbB1 HIS 1075 HB2 -0.05 0.14 0.14 -0.04 3.26 3.46 3bsbB1 HIS 1075 HB3 -0.08 -0.06 0.16 -0.04 3.20 3.18 3bsbB1 HIS 1075 HD2 -0.04 0.05 0.03 -0.04 6.97 6.97 3bsbB1 HIS 1075 HE1 0.12 0.22 0.07 -0.04 7.75 8.12 3bsbB1 LYS 1076 H -0.80 0.16 0.17 -0.55 8.42 7.40 3bsbB1 LYS 1076 HA -1.58 0.11 0.28 -0.75 4.32 2.38 3bsbB1 LYS 1076 HB2 -0.81 0.02 0.12 -0.04 1.87 1.16 3bsbB1 LYS 1076 HB3 -1.12 -0.04 0.10 -0.04 1.79 0.69 3bsbB1 LYS 1076 HG2 -0.85 0.03 -0.23 -0.04 1.46 0.37 3bsbB1 LYS 1076 HG3 -0.64 0.03 0.06 -0.04 1.46 0.87 3bsbB1 LYS 1076 HD2 -0.28 -0.01 0.02 -0.04 1.69 1.37 3bsbB1 LYS 1076 HD3 -0.63 -0.02 -0.02 -0.04 1.68 0.97 3bsbB1 LYS 1076 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3bsbB1 LYS 1076 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 3bsbB1 PHE 1077 H 0.12 -0.06 -0.25 -0.55 8.34 7.59 3bsbB1 PHE 1077 HA -0.15 0.25 0.91 -0.75 4.62 4.88 3bsbB1 PHE 1077 HB2 0.14 -0.05 -0.03 -0.04 3.15 3.16 3bsbB1 PHE 1077 HB3 -0.08 0.15 -0.16 -0.04 3.06 2.93 3bsbB1 PHE 1077 HD2 -0.04 0.18 -0.20 -0.04 7.28 7.17 3bsbB1 PHE 1077 HE2 -0.08 0.01 -0.03 -0.04 7.38 7.23 3bsbB1 PHE 1077 HZ -0.10 0.00 -0.01 -0.04 7.32 7.17 3bsbB1 ALA 1078 H 0.22 -0.05 0.00 -0.55 8.40 8.03 3bsbB1 ALA 1078 HA -0.03 0.18 0.44 -0.75 4.34 4.18 3bsbB1 ALA 1078 HB3 -0.16 -0.01 -0.01 -0.04 1.41 1.20 3bsbB1 SER 1079 H 0.02 0.32 -0.28 -0.55 8.46 7.97 3bsbB1 SER 1079 HA 0.02 -0.04 0.25 -0.75 4.49 3.98 3bsbB1 SER 1079 HB2 0.08 0.01 -0.05 -0.04 3.95 3.95 3bsbB1 SER 1079 HB3 0.04 0.04 -0.15 -0.04 3.93 3.81 3bsbB1 ASN 1080 H -0.03 0.33 -0.52 -0.55 8.53 7.77 3bsbB1 ASN 1080 HA -0.03 0.06 0.43 -0.75 4.76 4.47 3bsbB1 ASN 1080 HB2 -0.09 0.13 0.03 -0.04 2.88 2.90 3bsbB1 ASN 1080 HB3 -0.07 -0.03 0.02 -0.04 2.79 2.67 3bsbB1 ASN 1080 HD21 -0.08 0.01 -0.01 -0.04 7.03 6.92 3bsbB1 ASN 1080 HD22 -0.09 -0.03 0.00 -0.04 7.74 7.58 3bsbB1 VAL 1081 H -0.02 0.44 -0.17 -0.55 8.24 7.94 3bsbB1 VAL 1081 HA -0.01 0.07 0.49 -0.75 4.13 3.93 3bsbB1 VAL 1081 HB -0.02 0.14 0.17 -0.04 2.12 2.37 3bsbB1 VAL 1081 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 3bsbB1 VAL 1081 HG23 -0.03 -0.00 0.06 -0.04 0.95 0.93 3bsbB1 VAL 1082 H 0.00 0.46 -0.08 -0.55 8.24 8.07 3bsbB1 VAL 1082 HA 0.01 -0.01 0.30 -0.75 4.13 3.68 3bsbB1 VAL 1082 HB 0.01 -0.05 -0.01 -0.04 2.12 2.03 3bsbB1 VAL 1082 HG13 0.01 0.08 -0.15 -0.04 0.97 0.87 3bsbB1 VAL 1082 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 3bsbB1 GLU 1083 H 0.02 0.36 -0.60 -0.55 8.60 7.82 3bsbB1 GLU 1083 HA 0.03 -0.01 0.34 -0.75 4.29 3.90 3bsbB1 GLU 1083 HB2 0.01 0.14 0.16 -0.04 2.09 2.35 3bsbB1 GLU 1083 HB3 0.02 0.00 -0.09 -0.04 1.99 1.88 3bsbB1 GLU 1083 HG2 0.07 -0.07 -0.19 -0.04 2.34 2.11 3bsbB1 GLU 1083 HG3 0.06 0.12 -0.05 -0.04 2.34 2.42 3bsbB1 LYS 1084 H 0.02 0.48 -0.08 -0.55 8.42 8.29 3bsbB1 LYS 1084 HA 0.15 0.04 0.41 -0.75 4.32 4.17 3bsbB1 LYS 1084 HB2 0.01 0.09 0.20 -0.04 1.87 2.13 3bsbB1 LYS 1084 HB3 0.02 -0.04 -0.04 -0.04 1.79 1.69 3bsbB1 LYS 1084 HG2 -0.05 -0.00 0.02 -0.04 1.46 1.39 3bsbB1 LYS 1084 HG3 0.05 0.00 0.01 -0.04 1.46 1.47 3bsbB1 LYS 1084 HD2 0.03 -0.10 -0.05 -0.04 1.69 1.53 3bsbB1 LYS 1084 HD3 -0.00 0.18 0.07 -0.04 1.68 1.88 3bsbB1 LYS 1084 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 3bsbB1 LYS 1084 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 3bsbB1 CYS 1085 H 0.04 0.46 -0.40 -0.55 8.50 8.05 3bsbB1 CYS 1085 HA 0.05 0.01 0.43 -0.75 4.58 4.32 3bsbB1 CYS 1085 HB2 0.02 0.15 0.12 -0.04 2.97 3.21 3bsbB1 CYS 1085 HB3 0.02 -0.07 -0.08 -0.04 2.97 2.80 3bsbB1 VAL 1086 H 0.02 0.56 -0.11 -0.55 8.24 8.16 3bsbB1 VAL 1086 HA 0.01 -0.04 0.36 -0.75 4.13 3.70 3bsbB1 VAL 1086 HB 0.01 0.17 0.08 -0.04 2.12 2.34 3bsbB1 VAL 1086 HG13 0.00 -0.01 -0.23 -0.04 0.97 0.69 3bsbB1 VAL 1086 HG23 0.01 0.03 0.01 -0.04 0.95 0.97 3bsbB1 THR 1087 H 0.01 0.17 -0.57 -0.55 8.28 7.35 3bsbB1 THR 1087 HA -0.11 0.13 0.69 -0.75 4.39 4.34 3bsbB1 THR 1087 HB -0.01 0.02 0.09 -0.04 4.32 4.39 3bsbB1 THR 1087 HG23 -0.51 -0.01 -0.11 -0.04 1.22 0.54 3bsbB1 HIS 1088 H 0.06 0.35 -0.02 -0.55 8.41 8.25 3bsbB1 HIS 1088 HA -0.02 0.19 0.96 -0.75 4.63 5.00 3bsbB1 HIS 1088 HB2 -0.03 -0.03 0.07 -0.04 3.26 3.23 3bsbB1 HIS 1088 HB3 -0.03 0.03 0.12 -0.04 3.20 3.27 3bsbB1 HIS 1088 HD2 -0.04 0.02 0.04 -0.04 6.97 6.94 3bsbB1 HIS 1088 HE1 -0.08 -0.03 0.02 -0.04 7.75 7.61 3bsbB1 ALA 1089 H 0.04 0.50 0.05 -0.55 8.40 8.44 3bsbB1 ALA 1089 HA 0.03 -0.04 0.34 -0.75 4.34 3.91 3bsbB1 ALA 1089 HB3 0.02 -0.05 0.03 -0.04 1.41 1.36 3bsbB1 SER 1090 H 0.01 -0.01 0.10 -0.55 8.46 8.02 3bsbB1 SER 1090 HA 0.00 0.25 0.51 -0.75 4.49 4.50 3bsbB1 SER 1090 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 3bsbB1 SER 1090 HB3 0.01 0.08 0.09 -0.04 3.93 4.06 3bsbB1 ARG 1091 H -0.00 0.20 0.14 -0.55 8.46 8.24 3bsbB1 ARG 1091 HA -0.00 0.21 0.32 -0.75 4.34 4.11 3bsbB1 ARG 1091 HB2 0.00 -0.47 0.21 -0.04 1.90 1.60 3bsbB1 ARG 1091 HB3 -0.00 0.06 0.05 -0.04 1.80 1.87 3bsbB1 ARG 1091 HG2 -0.00 0.12 0.12 -0.04 1.67 1.87 3bsbB1 ARG 1091 HG3 -0.00 -0.02 0.14 -0.04 1.67 1.75 3bsbB1 ARG 1091 HD2 0.00 0.03 0.05 -0.04 3.22 3.26 3bsbB1 ARG 1091 HD3 0.00 -0.06 0.05 -0.04 3.22 3.18 3bsbB1 THR 1092 H 0.00 0.10 -0.10 -0.55 8.28 7.74 3bsbB1 THR 1092 HA 0.00 0.03 0.26 -0.75 4.39 3.93 3bsbB1 THR 1092 HB 0.00 -0.02 0.00 -0.04 4.32 4.26 3bsbB1 THR 1092 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 3bsbB1 GLU 1093 H 0.00 0.17 -0.34 -0.55 8.60 7.88 3bsbB1 GLU 1093 HA 0.00 0.03 0.50 -0.75 4.29 4.07 3bsbB1 GLU 1093 HB2 0.01 0.03 0.10 -0.04 2.09 2.19 3bsbB1 GLU 1093 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 3bsbB1 GLU 1093 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 3bsbB1 GLU 1093 HG3 0.00 -0.08 -0.01 -0.04 2.34 2.22 3bsbB1 ARG 1094 H 0.00 0.86 0.02 -0.55 8.46 8.80 3bsbB1 ARG 1094 HA 0.00 0.00 0.37 -0.75 4.34 3.96 3bsbB1 ARG 1094 HB2 -0.00 0.26 0.07 -0.04 1.90 2.19 3bsbB1 ARG 1094 HB3 -0.00 -0.06 -0.11 -0.04 1.80 1.58 3bsbB1 ARG 1094 HG2 -0.01 0.13 0.01 -0.04 1.67 1.76 3bsbB1 ARG 1094 HG3 -0.00 -0.12 -0.07 -0.04 1.67 1.44 3bsbB1 ARG 1094 HD2 -0.04 0.14 -0.23 -0.04 3.22 3.05 3bsbB1 ARG 1094 HD3 -0.01 0.14 -0.49 -0.04 3.22 2.82 3bsbB1 ALA 1095 H 0.00 0.38 -0.29 -0.55 8.40 7.94 3bsbB1 ALA 1095 HA 0.01 0.05 0.45 -0.75 4.34 4.09 3bsbB1 ALA 1095 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 3bsbB1 VAL 1096 H 0.00 0.37 -0.32 -0.55 8.24 7.75 3bsbB1 VAL 1096 HA 0.01 0.05 0.57 -0.75 4.13 4.00 3bsbB1 VAL 1096 HB 0.00 0.14 0.15 -0.04 2.12 2.38 3bsbB1 VAL 1096 HG13 0.00 -0.02 -0.02 -0.04 0.97 0.89 3bsbB1 VAL 1096 HG23 0.00 0.06 0.04 -0.04 0.95 1.01 3bsbB1 LEU 1097 H 0.01 0.41 -0.30 -0.55 8.37 7.94 3bsbB1 LEU 1097 HA 0.01 0.02 0.61 -0.75 4.35 4.24 3bsbB1 LEU 1097 HB2 0.01 0.19 0.09 -0.04 1.64 1.89 3bsbB1 LEU 1097 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.54 3bsbB1 LEU 1097 HG 0.01 0.06 -0.06 -0.04 1.64 1.61 3bsbB1 LEU 1097 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 3bsbB1 LEU 1097 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 3bsbB1 ILE 1098 H 0.01 0.36 -0.15 -0.55 8.25 7.92 3bsbB1 ILE 1098 HA 0.01 0.06 0.43 -0.75 4.18 3.93 3bsbB1 ILE 1098 HB 0.01 0.05 0.09 -0.04 1.89 2.00 3bsbB1 ILE 1098 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 3bsbB1 ILE 1098 HG13 0.01 0.31 0.15 -0.04 1.21 1.63 3bsbB1 ILE 1098 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.77 3bsbB1 ILE 1098 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 3bsbB1 ASP 1099 H 0.01 0.42 -0.21 -0.55 8.40 8.07 3bsbB1 ASP 1099 HA 0.02 0.03 0.41 -0.75 4.63 4.33 3bsbB1 ASP 1099 HB2 0.01 0.09 0.14 -0.04 2.71 2.91 3bsbB1 ASP 1099 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 3bsbB1 GLU 1100 H 0.01 0.27 -0.54 -0.55 8.60 7.79 3bsbB1 GLU 1100 HA 0.01 0.08 0.39 -0.75 4.29 4.02 3bsbB1 GLU 1100 HB2 0.01 0.13 0.15 -0.04 2.09 2.33 3bsbB1 GLU 1100 HB3 0.01 0.08 0.12 -0.04 1.99 2.17 3bsbB1 GLU 1100 HG2 0.01 0.01 -0.27 -0.04 2.34 2.05 3bsbB1 GLU 1100 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 3bsbB1 VAL 1101 H 0.01 0.39 -0.15 -0.55 8.24 7.94 3bsbB1 VAL 1101 HA 0.02 0.01 0.37 -0.75 4.13 3.77 3bsbB1 VAL 1101 HB 0.01 -0.06 -0.08 -0.04 2.12 1.94 3bsbB1 VAL 1101 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 3bsbB1 VAL 1101 HG23 0.01 0.07 0.02 -0.04 0.95 1.01 3bsbB1 CYS 1102 H 0.02 0.35 -0.39 -0.55 8.50 7.93 3bsbB1 CYS 1102 HA 0.03 0.01 0.52 -0.75 4.58 4.39 3bsbB1 CYS 1102 HB2 0.02 0.01 0.15 -0.04 2.97 3.11 3bsbB1 CYS 1102 HB3 0.03 -0.03 -0.08 -0.04 2.97 2.85 3bsbB1 THR 1103 H 0.02 0.64 -0.01 -0.55 8.28 8.39 3bsbB1 THR 1103 HA 0.03 0.06 0.51 -0.75 4.39 4.23 3bsbB1 THR 1103 HB 0.02 0.07 0.10 -0.04 4.32 4.46 3bsbB1 THR 1103 HG23 0.01 -0.03 0.12 -0.04 1.22 1.29 3bsbB1 MET 1104 H 0.03 0.12 -0.91 -0.55 8.47 7.17 3bsbB1 MET 1104 HA 0.02 0.16 0.95 -0.75 4.52 4.90 3bsbB1 MET 1104 HB2 0.02 0.04 -0.00 -0.04 2.15 2.16 3bsbB1 MET 1104 HB3 0.02 -0.02 0.04 -0.04 2.03 2.02 3bsbB1 MET 1104 HG2 0.02 0.07 -0.02 -0.04 2.63 2.66 3bsbB1 MET 1104 HG3 0.02 0.00 0.10 -0.04 2.56 2.64 3bsbB1 MET 1104 HE3 0.02 0.01 -0.02 -0.04 2.10 2.07 3bsbB1 ASN 1105 H 0.03 0.24 0.21 -0.55 8.53 8.46 3bsbB1 ASN 1105 HA 0.05 -0.13 0.87 -0.75 4.76 4.79 3bsbB1 ASN 1105 HB2 0.03 -0.09 0.02 -0.04 2.88 2.80 3bsbB1 ASN 1105 HB3 0.03 0.31 -0.07 -0.04 2.79 3.03 3bsbB1 ASN 1105 HD21 0.05 -0.09 -0.19 -0.04 7.03 6.75 3bsbB1 ASN 1105 HD22 0.03 0.21 -0.12 -0.04 7.74 7.82 3bsbB1 ASP 1106 H 0.06 0.44 0.15 -0.55 8.40 8.51 3bsbB1 ASP 1106 HA 0.03 0.10 0.85 -0.75 4.63 4.86 3bsbB1 ASP 1106 HB2 0.04 -0.06 0.00 -0.04 2.71 2.66 3bsbB1 ASP 1106 HB3 0.07 0.12 -0.08 -0.04 2.70 2.76 3bsbB1 GLY 1107 H 0.04 0.04 0.11 -0.55 8.43 8.08 3bsbB1 GLY 1107 HA2 0.02 0.03 0.30 -0.51 4.01 3.86 3bsbB1 GLY 1107 HA3 0.04 0.01 0.42 -0.51 4.01 3.97 3bsbB1 PRO 1108 HA -0.03 0.12 0.51 -0.51 4.44 4.52 3bsbB1 PRO 1108 HB2 -0.13 0.02 0.15 -0.04 2.28 2.28 3bsbB1 PRO 1108 HB3 -0.05 0.01 0.13 -0.04 2.02 2.07 3bsbB1 PRO 1108 HG2 -0.08 0.03 -0.03 -0.04 2.03 1.91 3bsbB1 PRO 1108 HG3 -0.03 0.01 0.08 -0.04 2.03 2.05 3bsbB1 PRO 1108 HD2 0.01 0.19 -0.22 -0.04 3.68 3.62 3bsbB1 PRO 1108 HD3 0.02 0.03 0.18 -0.04 3.65 3.83 3bsbB1 HIS 1109 H 0.07 0.01 -1.31 -0.55 8.41 6.63 3bsbB1 HIS 1109 HA -0.09 0.20 0.79 -0.75 4.63 4.77 3bsbB1 HIS 1109 HB2 -0.07 -0.07 -0.22 -0.04 3.26 2.87 3bsbB1 HIS 1109 HB3 -0.03 0.02 -0.16 -0.04 3.20 2.98 3bsbB1 HIS 1109 HD2 -0.43 -0.02 -0.07 -0.04 6.97 6.39 3bsbB1 HIS 1109 HE1 -0.03 0.02 0.03 -0.04 7.75 7.73 3bsbB1 SER 1110 H 0.10 0.13 0.11 -0.55 8.46 8.25 3bsbB1 SER 1110 HA 0.08 0.17 0.44 -0.75 4.49 4.43 3bsbB1 SER 1110 HB2 0.10 0.14 0.17 -0.04 3.95 4.32 3bsbB1 SER 1110 HB3 0.02 -0.02 0.15 -0.04 3.93 4.05 3bsbB1 ALA 1111 H 0.05 0.55 0.34 -0.55 8.40 8.80 3bsbB1 ALA 1111 HA 0.04 0.01 0.39 -0.75 4.34 4.02 3bsbB1 ALA 1111 HB3 0.03 0.11 -0.06 -0.04 1.41 1.45 3bsbB1 LEU 1112 H 0.04 0.25 -0.03 -0.55 8.37 8.08 3bsbB1 LEU 1112 HA -0.00 0.03 0.36 -0.75 4.35 3.98 3bsbB1 LEU 1112 HB2 0.05 0.05 0.02 -0.04 1.64 1.71 3bsbB1 LEU 1112 HB3 0.02 0.03 -0.14 -0.04 1.64 1.51 3bsbB1 LEU 1112 HG 0.03 0.07 -0.05 -0.04 1.64 1.64 3bsbB1 LEU 1112 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 3bsbB1 LEU 1112 HD23 0.03 0.02 -0.14 -0.04 0.89 0.77 3bsbB1 TYR 1113 H 0.07 0.09 -0.63 -0.55 8.29 7.27 3bsbB1 TYR 1113 HA -0.22 0.08 0.30 -0.75 4.56 3.96 3bsbB1 TYR 1113 HB2 -0.43 -0.04 0.06 -0.04 3.06 2.61 3bsbB1 TYR 1113 HB3 -0.28 0.26 -0.00 -0.04 2.98 2.92 3bsbB1 TYR 1113 HD2 -0.67 0.02 -0.11 -0.04 7.15 6.34 3bsbB1 TYR 1113 HE2 -0.25 -0.02 -0.05 -0.04 6.85 6.49 3bsbB1 THR 1114 H 0.00 0.33 -0.30 -0.55 8.28 7.77 3bsbB1 THR 1114 HA -0.19 0.06 0.39 -0.75 4.39 3.89 3bsbB1 THR 1114 HB -0.01 0.14 0.12 -0.04 4.32 4.52 3bsbB1 THR 1114 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 3bsbB1 MET 1115 H -0.07 0.36 -0.15 -0.55 8.47 8.06 3bsbB1 MET 1115 HA -0.07 -0.02 0.33 -0.75 4.52 4.00 3bsbB1 MET 1115 HB2 -0.04 0.05 0.04 -0.04 2.15 2.16 3bsbB1 MET 1115 HB3 -0.04 0.00 -0.11 -0.04 2.03 1.85 3bsbB1 MET 1115 HG2 -0.01 -0.02 -0.03 -0.04 2.63 2.53 3bsbB1 MET 1115 HG3 -0.02 0.11 0.06 -0.04 2.56 2.66 3bsbB1 MET 1115 HE3 0.01 0.00 -0.15 -0.04 2.10 1.91 3bsbB1 MET 1116 H -0.14 0.60 -0.14 -0.55 8.47 8.24 3bsbB1 MET 1116 HA -0.12 0.01 0.41 -0.75 4.52 4.07 3bsbB1 MET 1116 HB2 -0.12 -0.06 0.06 -0.04 2.15 1.98 3bsbB1 MET 1116 HB3 -0.09 -0.04 0.08 -0.04 2.03 1.94 3bsbB1 MET 1116 HG2 -0.19 0.36 0.18 -0.04 2.63 2.94 3bsbB1 MET 1116 HG3 -0.33 0.03 -0.04 -0.04 2.56 2.18 3bsbB1 MET 1116 HE3 -0.19 0.02 0.01 -0.04 2.10 1.90 3bsbB1 LYS 1117 H -0.33 0.28 -0.41 -0.55 8.42 7.40 3bsbB1 LYS 1117 HA -0.33 0.18 0.65 -0.75 4.32 4.06 3bsbB1 LYS 1117 HB2 -1.30 -0.08 0.10 -0.04 1.87 0.54 3bsbB1 LYS 1117 HB3 -0.91 -0.02 -0.05 -0.04 1.79 0.77 3bsbB1 LYS 1117 HG2 -0.55 0.22 0.06 -0.04 1.46 1.15 3bsbB1 LYS 1117 HG3 -0.46 -0.06 -0.08 -0.04 1.46 0.82 3bsbB1 LYS 1117 HD2 -0.98 -0.06 -0.05 -0.04 1.69 0.57 3bsbB1 LYS 1117 HD3 -1.29 0.05 -0.06 -0.04 1.68 0.33 3bsbB1 LYS 1117 HE2 -0.54 -0.02 -0.03 -0.04 2.99 2.35 3bsbB1 LYS 1117 HE3 -0.34 -0.04 -0.05 -0.04 2.99 2.52 3bsbB1 ASP 1118 H -0.17 0.35 -0.36 -0.55 8.40 7.66 3bsbB1 ASP 1118 HA -0.10 0.11 0.85 -0.75 4.63 4.73 3bsbB1 ASP 1118 HB2 -0.11 0.25 0.08 -0.04 2.71 2.90 3bsbB1 ASP 1118 HB3 -0.11 0.01 0.18 -0.04 2.70 2.75 3bsbB1 GLN 1119 H -0.37 0.17 0.20 -0.55 8.47 7.91 3bsbB1 GLN 1119 HA -1.94 0.06 0.39 -0.75 4.36 2.11 3bsbB1 GLN 1119 HB2 -0.79 0.01 0.19 -0.04 2.15 1.52 3bsbB1 GLN 1119 HB3 -1.03 -0.03 0.10 -0.04 2.02 1.02 3bsbB1 GLN 1119 HG2 -1.15 0.04 -0.10 -0.04 2.40 1.15 3bsbB1 GLN 1119 HG3 -1.28 -0.00 0.07 -0.04 2.39 1.14 3bsbB1 GLN 1119 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.88 3bsbB1 GLN 1119 HE22 -0.12 0.01 0.01 -0.04 7.69 7.55 3bsbB1 TYR 1120 H -0.25 -0.03 -0.19 -0.55 8.29 7.26 3bsbB1 TYR 1120 HA 0.09 0.25 1.05 -0.75 4.56 5.21 3bsbB1 TYR 1120 HB2 -0.05 0.03 -0.05 -0.04 3.06 2.95 3bsbB1 TYR 1120 HB3 0.01 0.04 -0.07 -0.04 2.98 2.92 3bsbB1 TYR 1120 HD2 -0.06 0.11 -0.08 -0.04 7.15 7.07 3bsbB1 TYR 1120 HE2 -0.11 0.00 -0.01 -0.04 6.85 6.69 3bsbB1 ALA 1121 H 0.00 -0.06 0.02 -0.55 8.40 7.81 3bsbB1 ALA 1121 HA 0.06 0.13 0.50 -0.75 4.34 4.28 3bsbB1 ALA 1121 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.29 3bsbB1 ASN 1122 H -0.15 0.42 -0.23 -0.55 8.53 8.02 3bsbB1 ASN 1122 HA -0.11 -0.00 0.28 -0.75 4.76 4.17 3bsbB1 ASN 1122 HB2 -0.17 -0.03 0.19 -0.04 2.88 2.82 3bsbB1 ASN 1122 HB3 -0.19 0.15 0.10 -0.04 2.79 2.80 3bsbB1 ASN 1122 HD21 -0.67 -0.04 -0.01 -0.04 7.03 6.27 3bsbB1 ASN 1122 HD22 -0.38 0.55 0.02 -0.04 7.74 7.90 3bsbB1 TYR 1123 H -0.03 0.35 -0.47 -0.55 8.29 7.60 3bsbB1 TYR 1123 HA -0.02 0.05 0.45 -0.75 4.56 4.28 3bsbB1 TYR 1123 HB2 0.00 0.12 0.04 -0.04 3.06 3.18 3bsbB1 TYR 1123 HB3 -0.01 -0.03 0.01 -0.04 2.98 2.91 3bsbB1 TYR 1123 HD2 -0.02 0.11 0.05 -0.04 7.15 7.25 3bsbB1 TYR 1123 HE2 -0.06 0.04 0.05 -0.04 6.85 6.83 3bsbB1 VAL 1124 H 0.09 0.39 -0.13 -0.55 8.24 8.04 3bsbB1 VAL 1124 HA 0.06 0.06 0.40 -0.75 4.13 3.90 3bsbB1 VAL 1124 HB 0.03 0.14 0.10 -0.04 2.12 2.35 3bsbB1 VAL 1124 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.77 3bsbB1 VAL 1124 HG23 0.06 -0.00 0.02 -0.04 0.95 0.98 3bsbB1 VAL 1125 H -0.00 0.40 -0.26 -0.55 8.24 7.83 3bsbB1 VAL 1125 HA -0.00 0.03 0.42 -0.75 4.13 3.83 3bsbB1 VAL 1125 HB -0.04 0.18 0.02 -0.04 2.12 2.25 3bsbB1 VAL 1125 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.76 3bsbB1 VAL 1125 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 3bsbB1 GLN 1126 H 0.01 0.38 -0.30 -0.55 8.47 8.01 3bsbB1 GLN 1126 HA 0.01 0.01 0.34 -0.75 4.36 3.96 3bsbB1 GLN 1126 HB2 0.06 0.20 0.12 -0.04 2.15 2.49 3bsbB1 GLN 1126 HB3 0.04 -0.02 -0.05 -0.04 2.02 1.95 3bsbB1 GLN 1126 HG2 0.02 -0.11 -0.12 -0.04 2.40 2.16 3bsbB1 GLN 1126 HG3 -0.03 0.37 0.10 -0.04 2.39 2.80 3bsbB1 GLN 1126 HE21 -0.21 -0.00 -0.13 -0.04 6.97 6.59 3bsbB1 GLN 1126 HE22 -0.18 0.05 -0.21 -0.04 7.69 7.31 3bsbB1 LYS 1127 H 0.04 0.45 -0.24 -0.55 8.42 8.11 3bsbB1 LYS 1127 HA 0.01 0.03 0.37 -0.75 4.32 3.97 3bsbB1 LYS 1127 HB2 0.04 0.09 0.16 -0.04 1.87 2.12 3bsbB1 LYS 1127 HB3 0.02 0.04 -0.04 -0.04 1.79 1.76 3bsbB1 LYS 1127 HG2 0.02 0.12 -0.01 -0.04 1.46 1.55 3bsbB1 LYS 1127 HG3 -0.01 -0.00 -0.10 -0.04 1.46 1.31 3bsbB1 LYS 1127 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.61 3bsbB1 LYS 1127 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 3bsbB1 LYS 1127 HE2 0.06 0.12 -0.04 -0.04 2.99 3.09 3bsbB1 LYS 1127 HE3 0.02 -0.03 -0.09 -0.04 2.99 2.86 3bsbB1 MET 1128 H 0.01 0.40 -0.35 -0.55 8.47 7.98 3bsbB1 MET 1128 HA 0.00 0.03 0.36 -0.75 4.52 4.16 3bsbB1 MET 1128 HB2 0.00 0.09 0.13 -0.04 2.15 2.33 3bsbB1 MET 1128 HB3 0.01 -0.10 -0.04 -0.04 2.03 1.85 3bsbB1 MET 1128 HG2 0.01 -0.06 -0.05 -0.04 2.63 2.49 3bsbB1 MET 1128 HG3 0.01 0.47 0.07 -0.04 2.56 3.07 3bsbB1 MET 1128 HE3 0.01 -0.00 -0.21 -0.04 2.10 1.86 3bsbB1 ILE 1129 H -0.00 0.58 -0.15 -0.55 8.25 8.13 3bsbB1 ILE 1129 HA -0.01 -0.04 0.31 -0.75 4.18 3.69 3bsbB1 ILE 1129 HB -0.02 0.10 0.11 -0.04 1.89 2.05 3bsbB1 ILE 1129 HG12 -0.03 -0.06 -0.05 -0.04 1.49 1.31 3bsbB1 ILE 1129 HG13 -0.02 0.21 0.02 -0.04 1.21 1.38 3bsbB1 ILE 1129 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 3bsbB1 ILE 1129 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.67 3bsbB1 ASP 1130 H -0.00 0.39 -0.26 -0.55 8.40 7.98 3bsbB1 ASP 1130 HA -0.00 0.01 0.39 -0.75 4.63 4.27 3bsbB1 ASP 1130 HB2 -0.01 0.06 0.16 -0.04 2.71 2.88 3bsbB1 ASP 1130 HB3 -0.00 -0.06 0.02 -0.04 2.70 2.62 3bsbB1 VAL 1131 H -0.01 0.48 0.01 -0.55 8.24 8.17 3bsbB1 VAL 1131 HA -0.01 0.03 0.39 -0.75 4.13 3.79 3bsbB1 VAL 1131 HB -0.02 -0.09 0.09 -0.04 2.12 2.05 3bsbB1 VAL 1131 HG13 -0.03 0.09 0.08 -0.04 0.97 1.06 3bsbB1 VAL 1131 HG23 -0.01 0.04 -0.15 -0.04 0.95 0.79 3bsbB1 ALA 1132 H 0.00 0.51 -0.39 -0.55 8.40 7.97 3bsbB1 ALA 1132 HA 0.01 -0.10 0.31 -0.75 4.34 3.80 3bsbB1 ALA 1132 HB3 0.01 -0.02 -0.10 -0.04 1.41 1.27 3bsbB1 GLU 1133 H 0.01 0.01 0.13 -0.55 8.60 8.20 3bsbB1 GLU 1133 HA 0.01 0.38 0.85 -0.75 4.29 4.78 3bsbB1 GLU 1133 HB2 0.01 -0.14 0.15 -0.04 2.09 2.07 3bsbB1 GLU 1133 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 3bsbB1 GLU 1133 HG2 0.00 0.27 -0.13 -0.04 2.34 2.45 3bsbB1 GLU 1133 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 3bsbB1 PRO 1134 HA 0.04 0.12 0.32 -0.51 4.44 4.41 3bsbB1 PRO 1134 HB2 0.01 -0.15 0.09 -0.04 2.28 2.19 3bsbB1 PRO 1134 HB3 0.02 0.07 0.06 -0.04 2.02 2.13 3bsbB1 PRO 1134 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 3bsbB1 PRO 1134 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 3bsbB1 PRO 1134 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 3bsbB1 PRO 1134 HD3 0.02 0.26 0.22 -0.04 3.65 4.11 3bsbB1 GLY 1135 H 0.01 0.11 0.14 -0.55 8.43 8.14 3bsbB1 GLY 1135 HA2 0.01 0.05 0.40 -0.51 4.01 3.96 3bsbB1 GLY 1135 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 3bsbB1 GLN 1136 H 0.02 0.55 0.11 -0.55 8.47 8.60 3bsbB1 GLN 1136 HA 0.02 0.04 0.44 -0.75 4.36 4.11 3bsbB1 GLN 1136 HB2 0.01 -0.02 0.15 -0.04 2.15 2.26 3bsbB1 GLN 1136 HB3 0.02 -0.07 0.09 -0.04 2.02 2.02 3bsbB1 GLN 1136 HG2 0.01 0.04 -0.08 -0.04 2.40 2.33 3bsbB1 GLN 1136 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.33 3bsbB1 GLN 1136 HE21 0.01 0.15 0.09 -0.04 6.97 7.18 3bsbB1 GLN 1136 HE22 0.02 -0.03 -0.13 -0.04 7.69 7.50 3bsbB1 ARG 1137 H 0.03 0.17 -0.75 -0.55 8.46 7.36 3bsbB1 ARG 1137 HA 0.04 0.04 0.21 -0.75 4.34 3.88 3bsbB1 ARG 1137 HB2 0.04 0.16 -0.27 -0.04 1.90 1.79 3bsbB1 ARG 1137 HB3 0.07 0.03 -0.17 -0.04 1.80 1.68 3bsbB1 ARG 1137 HG2 0.08 -0.09 -0.19 -0.04 1.67 1.42 3bsbB1 ARG 1137 HG3 0.02 0.02 0.03 -0.04 1.67 1.69 3bsbB1 ARG 1137 HD2 0.09 -0.08 -0.07 -0.04 3.22 3.11 3bsbB1 ARG 1137 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.11 3bsbB1 LYS 1138 H 0.07 0.44 -0.34 -0.55 8.42 8.03 3bsbB1 LYS 1138 HA 0.23 0.10 0.56 -0.75 4.32 4.45 3bsbB1 ILE 1139 H 0.05 0.34 -0.15 -0.55 8.25 7.95 3bsbB1 ILE 1139 HA 0.06 0.03 0.36 -0.75 4.18 3.87 3bsbB1 ILE 1139 HB 0.04 0.23 0.21 -0.04 1.89 2.32 3bsbB1 ILE 1139 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.43 3bsbB1 ILE 1139 HG13 0.02 0.45 0.22 -0.04 1.21 1.85 3bsbB1 ILE 1139 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 3bsbB1 ILE 1139 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.78 3bsbB1 VAL 1140 H 0.05 0.43 -0.32 -0.55 8.24 7.86 3bsbB1 VAL 1140 HA 0.05 0.00 0.23 -0.75 4.13 3.66 3bsbB1 VAL 1140 HB 0.02 0.15 -0.01 -0.04 2.12 2.25 3bsbB1 VAL 1140 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 3bsbB1 VAL 1140 HG23 0.03 0.06 -0.05 -0.04 0.95 0.94 3bsbB1 MET 1141 H 0.08 0.35 -0.39 -0.55 8.47 7.97 3bsbB1 MET 1141 HA -0.01 -0.02 0.41 -0.75 4.52 4.15 3bsbB1 MET 1141 HB2 0.25 0.05 0.15 -0.04 2.15 2.56 3bsbB1 MET 1141 HB3 0.05 -0.02 0.05 -0.04 2.03 2.07 3bsbB1 MET 1141 HG2 -0.03 0.21 0.06 -0.04 2.63 2.82 3bsbB1 MET 1141 HG3 -0.31 0.01 -0.04 -0.04 2.56 2.18 3bsbB1 MET 1141 HE3 -0.38 0.01 -0.30 -0.04 2.10 1.40 3bsbB1 HIS 1142 H 0.19 0.75 -0.16 -0.55 8.41 8.64 3bsbB1 HIS 1142 HA 0.05 -0.00 0.51 -0.75 4.63 4.44 3bsbB1 HIS 1142 HB2 0.05 0.02 0.09 -0.04 3.26 3.39 3bsbB1 HIS 1142 HB3 0.04 0.15 0.10 -0.04 3.20 3.44 3bsbB1 HIS 1142 HD2 0.03 0.00 0.02 -0.04 6.97 6.98 3bsbB1 HIS 1142 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 3bsbB1 LYS 1143 H 0.09 0.33 -0.40 -0.55 8.42 7.88 3bsbB1 LYS 1143 HA 0.04 0.12 0.67 -0.75 4.32 4.40 3bsbB1 LYS 1143 HB2 0.07 0.10 0.13 -0.04 1.87 2.13 3bsbB1 LYS 1143 HB3 0.06 -0.09 -0.06 -0.04 1.79 1.67 3bsbB1 LYS 1143 HG2 0.06 -0.04 0.07 -0.04 1.46 1.52 3bsbB1 LYS 1143 HG3 0.08 -0.07 0.11 -0.04 1.46 1.54 3bsbB1 LYS 1143 HD2 0.12 -0.01 -0.09 -0.04 1.69 1.68 3bsbB1 LYS 1143 HD3 0.10 0.12 -0.11 -0.04 1.68 1.75 3bsbB1 LYS 1143 HE2 0.07 -0.07 -0.06 -0.04 2.99 2.90 3bsbB1 LYS 1143 HE3 0.06 -0.10 -0.01 -0.04 2.99 2.90 3bsbB1 ILE 1144 H 0.02 0.20 -0.31 -0.55 8.25 7.62 3bsbB1 ILE 1144 HA 0.12 0.10 0.63 -0.75 4.18 4.27 3bsbB1 ILE 1144 HB 0.00 0.11 0.06 -0.04 1.89 2.02 3bsbB1 ILE 1144 HG12 0.03 -0.06 -0.18 -0.04 1.49 1.24 3bsbB1 ILE 1144 HG13 0.03 0.22 -0.07 -0.04 1.21 1.35 3bsbB1 ILE 1144 HG23 0.00 -0.03 -0.17 -0.04 0.93 0.70 3bsbB1 ILE 1144 HD13 -0.02 -0.03 -0.12 -0.04 0.88 0.68 3bsbB1 ARG 1145 H -0.02 0.32 -0.03 -0.55 8.46 8.18 3bsbB1 ARG 1145 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 3bsbB1 ARG 1145 HB2 0.02 0.21 0.18 -0.04 1.90 2.26 3bsbB1 ARG 1145 HB3 -0.08 0.04 0.10 -0.04 1.80 1.82 3bsbB1 ARG 1145 HG2 -0.04 -0.05 -0.24 -0.04 1.67 1.30 3bsbB1 ARG 1145 HG3 0.01 -0.06 0.04 -0.04 1.67 1.63 3bsbB1 ARG 1145 HD2 0.00 0.01 -0.02 -0.04 3.22 3.18 3bsbB1 ARG 1145 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.13 3bsbB1 PRO 1146 HA -0.17 0.05 0.44 -0.51 4.44 4.25 3bsbB1 PRO 1146 HB2 -0.66 0.03 -0.09 -0.04 2.28 1.52 3bsbB1 PRO 1146 HB3 -0.27 -0.01 0.09 -0.04 2.02 1.78 3bsbB1 PRO 1146 HG2 -0.23 0.12 -0.02 -0.04 2.03 1.86 3bsbB1 PRO 1146 HG3 -0.24 0.00 -0.00 -0.04 2.03 1.74 3bsbB1 PRO 1146 HD2 -0.14 0.10 -0.68 -0.04 3.68 2.92 3bsbB1 PRO 1146 HD3 -0.18 0.11 -0.07 -0.04 3.65 3.47 3bsbB1 HIS 1147 H -0.05 0.62 -0.70 -0.55 8.41 7.73 3bsbB1 HIS 1147 HA 0.05 0.17 1.00 -0.75 4.63 5.10 3bsbB1 HIS 1147 HB2 0.08 0.15 0.10 -0.04 3.26 3.54 3bsbB1 HIS 1147 HB3 0.18 -0.11 0.20 -0.04 3.20 3.43 3bsbB1 HIS 1147 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.87 3bsbB1 HIS 1147 HE1 -0.17 -0.02 0.00 -0.04 7.75 7.52 3bsbB1 ILE 1148 H 0.03 0.31 -0.10 -0.55 8.25 7.93 3bsbB1 ILE 1148 HA 0.05 0.12 0.47 -0.75 4.18 4.06 3bsbB1 ILE 1148 HB 0.02 -0.07 0.18 -0.04 1.89 1.98 3bsbB1 ILE 1148 HG12 0.01 -0.03 -0.01 -0.04 1.49 1.42 3bsbB1 ILE 1148 HG13 0.01 0.29 0.14 -0.04 1.21 1.61 3bsbB1 ILE 1148 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 3bsbB1 ILE 1148 HD13 0.02 -0.01 0.04 -0.04 0.88 0.88 3bsbB1 ALA 1149 H 0.05 0.16 0.01 -0.55 8.40 8.08 3bsbB1 ALA 1149 HA 0.04 0.06 0.29 -0.75 4.34 3.97 3bsbB1 ALA 1149 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 3bsbB1 THR 1150 H 0.13 0.01 -0.73 -0.55 8.28 7.13 3bsbB1 THR 1150 HA 0.13 0.08 0.50 -0.75 4.39 4.35 3bsbB1 THR 1150 HB 0.20 0.08 0.03 -0.04 4.32 4.59 3bsbB1 THR 1150 HG23 0.12 0.00 -0.15 -0.04 1.22 1.16 3bsbB1 LEU 1151 H 0.08 0.55 0.09 -0.55 8.37 8.54 3bsbB1 LEU 1151 HA 0.01 -0.01 0.35 -0.75 4.35 3.94 3bsbB1 LEU 1151 HB2 0.03 0.27 0.27 -0.04 1.64 2.18 3bsbB1 LEU 1151 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 3bsbB1 LEU 1151 HG -0.06 0.01 0.03 -0.04 1.64 1.57 3bsbB1 LEU 1151 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.84 3bsbB1 LEU 1151 HD23 -0.04 0.03 0.12 -0.04 0.89 0.96 3bsbB1 ARG 1152 H 0.06 0.64 -0.36 -0.55 8.46 8.25 3bsbB1 ARG 1152 HA 0.02 -0.01 0.25 -0.75 4.34 3.85 3bsbB1 ARG 1152 HB2 0.03 0.15 -0.02 -0.04 1.90 2.03 3bsbB1 ARG 1152 HB3 0.01 -0.04 -0.12 -0.04 1.80 1.61 3bsbB1 ARG 1152 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 3bsbB1 ARG 1152 HG3 0.02 -0.03 -0.11 -0.04 1.67 1.51 3bsbB1 ARG 1152 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 3bsbB1 ARG 1152 HD3 0.02 -0.05 -0.14 -0.04 3.22 3.01 3bsbB1 LYS 1153 H 0.08 0.51 -0.36 -0.55 8.42 8.10 3bsbB1 LYS 1153 HA -0.03 0.25 1.02 -0.75 4.32 4.80 3bsbB1 LYS 1153 HB2 -0.15 -0.07 0.22 -0.04 1.87 1.83 3bsbB1 LYS 1153 HB3 -0.06 -0.06 0.11 -0.04 1.79 1.73 3bsbB1 LYS 1153 HG2 0.03 0.15 0.14 -0.04 1.46 1.74 3bsbB1 LYS 1153 HG3 0.04 0.09 0.12 -0.04 1.46 1.67 3bsbB1 LYS 1153 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 3bsbB1 LYS 1153 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 3bsbB1 LYS 1153 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 3bsbB1 LYS 1153 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 3bsbB1 TYR 1154 H 0.12 0.62 -0.54 -0.55 8.29 7.94 3bsbB1 TYR 1154 HA -0.11 0.17 1.06 -0.75 4.56 4.92 3bsbB1 TYR 1154 HB2 -0.07 0.16 0.08 -0.04 3.06 3.20 3bsbB1 TYR 1154 HB3 -0.07 -0.16 -0.11 -0.04 2.98 2.60 3bsbB1 TYR 1154 HD2 -0.08 0.08 -0.10 -0.04 7.15 7.01 3bsbB1 TYR 1154 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.70 3bsbB1 THR 1155 H -0.14 0.22 0.04 -0.55 8.28 7.85 3bsbB1 THR 1155 HA -0.01 0.09 0.50 -0.75 4.39 4.21 3bsbB1 THR 1155 HB -0.19 0.00 0.10 -0.04 4.32 4.19 3bsbB1 THR 1155 HG23 -0.02 0.01 0.01 -0.04 1.22 1.18 3bsbB1 TYR 1156 H -0.12 0.11 -0.23 -0.55 8.29 7.50 3bsbB1 TYR 1156 HA -0.11 0.06 0.32 -0.75 4.56 4.07 3bsbB1 TYR 1156 HB2 -0.03 0.08 -0.21 -0.04 3.06 2.86 3bsbB1 TYR 1156 HB3 -0.16 0.12 -0.27 -0.04 2.98 2.63 3bsbB1 TYR 1156 HD2 -0.06 0.12 -0.03 -0.04 7.15 7.13 3bsbB1 TYR 1156 HE2 -0.07 0.01 0.04 -0.04 6.85 6.78 3bsbB1 GLY 1157 H 0.06 0.10 -1.31 -0.55 8.43 6.73 3bsbB1 GLY 1157 HA2 -0.02 0.11 0.82 -0.51 4.01 4.41 3bsbB1 GLY 1157 HA3 0.02 0.10 0.30 -0.51 4.01 3.92 3bsbB1 LYS 1158 H 0.05 0.33 0.12 -0.55 8.42 8.36 3bsbB1 LYS 1158 HA -0.00 0.10 0.65 -0.75 4.32 4.32 3bsbB1 HIS 1159 H 0.07 -0.27 -0.32 -0.55 8.41 7.35 3bsbB1 HIS 1159 HA -0.02 0.25 0.88 -0.75 4.63 4.99 3bsbB1 HIS 1159 HB2 -0.04 -0.02 -0.12 -0.04 3.26 3.05 3bsbB1 HIS 1159 HB3 -0.01 0.02 -0.09 -0.04 3.20 3.07 3bsbB1 HIS 1159 HD2 -0.00 -0.06 -0.33 -0.04 6.97 6.53 3bsbB1 HIS 1159 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.71 3bsbB1 ILE 1160 H 0.04 -0.18 0.03 -0.55 8.25 7.58 3bsbB1 ILE 1160 HA -0.01 0.16 0.53 -0.75 4.18 4.10 3bsbB1 ILE 1160 HB -0.03 -0.01 0.27 -0.04 1.89 2.09 3bsbB1 ILE 1160 HG12 -0.03 -0.00 0.06 -0.04 1.49 1.48 3bsbB1 ILE 1160 HG13 -0.05 0.07 0.08 -0.04 1.21 1.26 3bsbB1 ILE 1160 HG23 -0.04 0.02 -0.12 -0.04 0.93 0.74 3bsbB1 ILE 1160 HD13 -0.02 0.00 -0.16 -0.04 0.88 0.67 3bsbB1 LEU 1161 H -0.02 0.35 0.11 -0.55 8.37 8.25 3bsbB1 LEU 1161 HA -0.04 0.04 0.32 -0.75 4.35 3.91 3bsbB1 LEU 1161 HB2 -0.01 0.21 0.12 -0.04 1.64 1.92 3bsbB1 LEU 1161 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.51 3bsbB1 LEU 1161 HG -0.02 -0.05 -0.10 -0.04 1.64 1.43 3bsbB1 LEU 1161 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 3bsbB1 LEU 1161 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 3bsbB1 ALA 1162 H -0.06 0.05 -0.75 -0.55 8.40 7.09 3bsbB1 ALA 1162 HA -0.08 -0.04 0.19 -0.75 4.34 3.65 3bsbB1 ALA 1162 HB3 -0.14 0.07 -0.05 -0.04 1.41 1.25 3bsbB1 LYS 1163 H -0.07 1.00 -0.32 -0.55 8.42 8.47 3bsbB1 LYS 1163 HA -0.10 0.02 0.51 -0.75 4.32 4.00 3bsbB1 LYS 1163 HB2 -0.08 0.09 0.20 -0.04 1.87 2.05 3bsbB1 LYS 1163 HB3 -0.11 -0.04 -0.12 -0.04 1.79 1.48 3bsbB1 LYS 1163 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.35 3bsbB1 LYS 1163 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 3bsbB1 LYS 1163 HD2 0.01 0.53 0.17 -0.04 1.69 2.36 3bsbB1 LYS 1163 HD3 -0.02 -0.12 0.05 -0.04 1.68 1.55 3bsbB1 LYS 1163 HE2 0.06 -0.05 -0.07 -0.04 2.99 2.89 3bsbB1 LYS 1163 HE3 0.02 -0.07 0.07 -0.04 2.99 2.96 3bsbB1 LEU 1164 H -0.13 0.45 -0.03 -0.55 8.37 8.11 3bsbB1 LEU 1164 HA -0.39 0.04 0.33 -0.75 4.35 3.58 3bsbB1 LEU 1164 HB2 -0.13 -0.07 -0.02 -0.04 1.64 1.38 3bsbB1 LEU 1164 HB3 -0.09 0.21 0.10 -0.04 1.64 1.82 3bsbB1 LEU 1164 HG -0.06 -0.00 -0.25 -0.04 1.64 1.29 3bsbB1 LEU 1164 HD13 -0.11 -0.01 0.07 -0.04 0.93 0.84 3bsbB1 LEU 1164 HD23 -0.03 -0.03 -0.14 -0.04 0.89 0.64 3bsbB1 GLU 1165 H -0.13 0.39 -0.35 -0.55 8.60 7.96 3bsbB1 GLU 1165 HA -0.08 0.04 0.61 -0.75 4.29 4.10 3bsbB1 GLU 1165 HB2 -0.06 -0.02 -0.03 -0.04 2.09 1.95 3bsbB1 GLU 1165 HB3 -0.11 0.11 0.01 -0.04 1.99 1.96 3bsbB1 GLU 1165 HG2 -0.12 -0.05 -0.03 -0.04 2.34 2.10 3bsbB1 GLU 1165 HG3 0.02 -0.03 0.00 -0.04 2.34 2.28 3bsbB1 LYS 1166 H -0.19 0.38 -0.17 -0.55 8.42 7.88 3bsbB1 LYS 1166 HA -0.29 -0.07 0.25 -0.75 4.32 3.45 3bsbB1 LYS 1166 HB2 -0.11 -0.07 0.17 -0.04 1.87 1.82 3bsbB1 LYS 1166 HB3 -0.14 0.33 0.22 -0.04 1.79 2.17 3bsbB1 LYS 1166 HG2 -0.03 -0.02 0.16 -0.04 1.46 1.53 3bsbB1 LYS 1166 HG3 -0.04 -0.08 0.08 -0.04 1.46 1.39 3bsbB1 LYS 1166 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.57 3bsbB1 LYS 1166 HD3 -0.09 0.14 -0.12 -0.04 1.68 1.56 3bsbB1 LYS 1166 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 3bsbB1 LYS 1166 HE3 0.05 0.01 -0.06 -0.04 2.99 2.94 3bsbB1 TYR 1167 H -0.19 0.22 -0.91 -0.55 8.29 6.86 3bsbB1 TYR 1167 HA -0.03 0.03 0.55 -0.75 4.56 4.36 3bsbB1 TYR 1167 HB2 0.02 -0.06 0.10 -0.04 3.06 3.08 3bsbB1 TYR 1167 HB3 -0.06 0.02 -0.61 -0.04 2.98 2.29 3bsbB1 TYR 1167 HD2 0.01 0.08 -0.38 -0.04 7.15 6.82 3bsbB1 TYR 1167 HE2 0.03 -0.03 -0.12 -0.04 6.85 6.69 3bsbB1 TYR 1168 H -0.05 0.49 0.17 -0.55 8.29 8.35 3bsbB1 TYR 1168 HA 0.17 0.03 0.22 -0.75 4.56 4.23 3bsbB1 TYR 1168 HB2 0.05 -0.05 0.07 -0.04 3.06 3.08 3bsbB1 TYR 1168 HB3 0.07 0.02 0.15 -0.04 2.98 3.18 3bsbB1 TYR 1168 HD2 0.06 0.01 -1.00 -0.04 7.15 6.18 3bsbB1 TYR 1168 HE2 0.04 -0.01 -0.13 -0.04 6.85 6.71