============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 28 0.900 -10.532 23.941 -35.942 -99.200 -91.000 PHE 35 1.000 7.971 13.395 -32.667 -99.200 -91.000 PHE 45 1.000 13.773 27.845 -15.596 -99.200 -91.000 TRP 50 1.040 10.755 16.744 -27.012 -99.200 -91.000 TRP6 50 1.020 11.771 15.741 -28.892 -99.200 -91.000 TYR 61 0.840 6.805 3.638 -32.560 -99.200 -91.000 TRP 62 1.040 4.104 6.671 -24.692 -99.200 -91.000 TRP6 62 1.020 2.896 6.574 -22.667 -99.200 -91.000 TYR 65 0.840 9.011 10.054 -28.751 -99.200 -91.000 PHE 66 1.000 10.565 6.288 -21.481 -99.200 -91.000 TYR 74 0.840 0.889 9.432 -16.836 -99.200 -91.000 PHE 84 1.000 -9.765 7.861 -12.260 -99.200 -91.000 PHE 108 1.000 -0.750 19.966 -15.568 -99.200 -91.000 HIS 130 0.900 -0.375 10.470 -0.914 -99.200 -91.000 TRP 137 1.040 5.233 12.500 -5.299 -99.200 -91.000 TRP6 137 1.020 2.913 12.880 -5.003 -99.200 -91.000 TRP 156 1.040 5.979 20.870 -8.119 -99.200 -91.000 TRP6 156 1.020 6.820 19.106 -9.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bh6A1 GLU 17 HA 0.11 -0.10 0.33 -0.75 4.29 3.89 3bh6A1 GLU 17 HB2 0.07 -0.06 0.08 -0.04 2.09 2.14 3bh6A1 GLU 17 HB3 0.07 -0.01 0.09 -0.04 1.99 2.10 3bh6A1 GLU 17 HG2 0.09 -0.00 -0.18 -0.04 2.34 2.21 3bh6A1 GLU 17 HG3 0.09 0.13 -0.03 -0.04 2.34 2.49 3bh6A1 VAL 18 H 0.10 0.43 0.25 -0.55 8.24 8.48 3bh6A1 VAL 18 HA 0.03 0.17 0.47 -0.75 4.13 4.05 3bh6A1 VAL 18 HB 0.01 -0.11 0.01 -0.04 2.12 2.00 3bh6A1 VAL 18 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.70 3bh6A1 VAL 18 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.80 3bh6A1 ARG 19 H 0.03 0.20 0.26 -0.55 8.46 8.40 3bh6A1 ARG 19 HA 0.16 0.19 0.91 -0.75 4.34 4.85 3bh6A1 ARG 19 HB2 0.03 0.07 0.24 -0.04 1.90 2.20 3bh6A1 ARG 19 HB3 -0.02 -0.19 0.38 -0.04 1.80 1.93 3bh6A1 ARG 19 HG2 0.16 -0.02 0.06 -0.04 1.67 1.82 3bh6A1 ARG 19 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 3bh6A1 ARG 19 HD2 -0.17 -0.02 -0.28 -0.04 3.22 2.71 3bh6A1 ARG 19 HD3 -0.31 -0.04 -0.22 -0.04 3.22 2.61 3bh6A1 ILE 20 H 0.21 0.81 0.35 -0.55 8.25 9.06 3bh6A1 ILE 20 HA 0.06 0.29 1.18 -0.75 4.18 4.95 3bh6A1 ILE 20 HB 0.13 -0.07 -0.05 -0.04 1.89 1.86 3bh6A1 ILE 20 HG12 0.04 0.07 -0.19 -0.04 1.49 1.37 3bh6A1 ILE 20 HG13 0.06 -0.02 -0.38 -0.04 1.21 0.83 3bh6A1 ILE 20 HG23 0.09 -0.02 -0.26 -0.04 0.93 0.70 3bh6A1 ILE 20 HD13 0.06 -0.02 -0.19 -0.04 0.88 0.69 3bh6A1 LEU 21 H 0.04 0.81 0.42 -0.55 8.37 9.09 3bh6A1 LEU 21 HA 0.06 0.12 1.01 -0.75 4.35 4.79 3bh6A1 LEU 21 HB2 -0.02 0.08 0.01 -0.04 1.64 1.67 3bh6A1 LEU 21 HB3 -0.01 -0.06 0.16 -0.04 1.64 1.69 3bh6A1 LEU 21 HG -0.08 -0.08 -0.18 -0.04 1.64 1.25 3bh6A1 LEU 21 HD13 -0.09 0.02 -0.01 -0.04 0.93 0.82 3bh6A1 LEU 21 HD23 0.17 0.03 -0.19 -0.04 0.89 0.86 3bh6A1 LEU 22 H 0.01 0.77 0.34 -0.55 8.37 8.94 3bh6A1 LEU 22 HA -0.01 0.27 1.00 -0.75 4.35 4.85 3bh6A1 LEU 22 HB2 0.04 -0.02 -0.10 -0.04 1.64 1.52 3bh6A1 LEU 22 HB3 -0.01 -0.05 0.26 -0.04 1.64 1.80 3bh6A1 LEU 22 HG -0.03 -0.13 -0.10 -0.04 1.64 1.34 3bh6A1 LEU 22 HD13 0.05 0.03 -0.07 -0.04 0.93 0.90 3bh6A1 LEU 22 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 3bh6A1 LEU 23 H -0.13 0.66 0.35 -0.55 8.37 8.71 3bh6A1 LEU 23 HA -0.49 0.22 0.91 -0.75 4.35 4.23 3bh6A1 LEU 23 HB2 -0.22 0.05 -0.01 -0.04 1.64 1.42 3bh6A1 LEU 23 HB3 -1.18 -0.15 0.13 -0.04 1.64 0.41 3bh6A1 LEU 23 HG -0.31 -0.01 -0.38 -0.04 1.64 0.89 3bh6A1 LEU 23 HD13 -0.24 0.01 -0.09 -0.04 0.93 0.57 3bh6A1 LEU 23 HD23 -1.21 0.06 -0.03 -0.04 0.89 -0.34 3bh6A1 GLY 24 H -0.42 0.18 0.14 -0.55 8.43 7.78 3bh6A1 GLY 24 HA2 -0.70 0.02 0.40 -0.51 4.01 3.22 3bh6A1 GLY 24 HA3 -0.48 0.23 0.87 -0.51 4.01 4.12 3bh6A1 LEU 25 H 0.04 0.14 0.19 -0.55 8.37 8.20 3bh6A1 LEU 25 HA 0.24 0.17 0.37 -0.75 4.35 4.37 3bh6A1 LEU 25 HB2 0.09 -0.05 0.08 -0.04 1.64 1.72 3bh6A1 LEU 25 HB3 0.10 0.04 0.11 -0.04 1.64 1.84 3bh6A1 LEU 25 HG 0.18 -0.02 0.13 -0.04 1.64 1.88 3bh6A1 LEU 25 HD13 0.11 -0.02 0.01 -0.04 0.93 0.99 3bh6A1 LEU 25 HD23 0.18 0.02 -0.05 -0.04 0.89 1.00 3bh6A1 ASP 26 H 0.13 0.42 0.04 -0.55 8.40 8.44 3bh6A1 ASP 26 HA 0.09 -0.07 0.46 -0.75 4.63 4.37 3bh6A1 ASP 26 HB2 0.06 0.04 0.01 -0.04 2.71 2.78 3bh6A1 ASP 26 HB3 0.09 -0.08 -0.17 -0.04 2.70 2.50 3bh6A1 ASN 27 H 0.04 0.06 0.17 -0.55 8.53 8.25 3bh6A1 ASN 27 HA 0.02 -0.00 0.30 -0.75 4.76 4.33 3bh6A1 ASN 27 HB2 0.03 -0.07 -0.35 -0.04 2.88 2.45 3bh6A1 ASN 27 HB3 0.03 0.24 0.08 -0.04 2.79 3.10 3bh6A1 ASN 27 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 3bh6A1 ASN 27 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 3bh6A1 ALA 28 H 0.03 0.39 -0.32 -0.55 8.40 7.95 3bh6A1 ALA 28 HA 0.03 0.05 0.30 -0.75 4.34 3.97 3bh6A1 ALA 28 HB3 -0.00 -0.02 -0.21 -0.04 1.41 1.14 3bh6A1 GLY 29 H 0.00 -0.08 -0.21 -0.55 8.43 7.59 3bh6A1 GLY 29 HA2 -0.02 0.03 0.10 -0.51 4.01 3.61 3bh6A1 GLY 29 HA3 -0.03 0.21 0.72 -0.51 4.01 4.40 3bh6A1 LYS 30 H -0.01 0.04 -0.03 -0.55 8.42 7.86 3bh6A1 LYS 30 HA -0.03 0.14 0.18 -0.75 4.32 3.86 3bh6A1 LYS 30 HB2 -0.01 -0.08 0.01 -0.04 1.87 1.75 3bh6A1 LYS 30 HB3 -0.03 0.12 -0.11 -0.04 1.79 1.73 3bh6A1 LYS 30 HG2 -0.07 0.12 -0.20 -0.04 1.46 1.26 3bh6A1 LYS 30 HG3 -0.04 -0.19 -0.16 -0.04 1.46 1.03 3bh6A1 LYS 30 HD2 -0.09 0.20 -0.24 -0.04 1.69 1.51 3bh6A1 LYS 30 HD3 -0.12 -0.05 -0.63 -0.04 1.68 0.84 3bh6A1 LYS 30 HE2 0.03 -0.11 -0.06 -0.04 2.99 2.82 3bh6A1 LYS 30 HE3 0.09 0.19 -0.10 -0.04 2.99 3.14 3bh6A1 THR 31 H -0.01 0.05 -0.11 -0.55 8.28 7.67 3bh6A1 THR 31 HA -0.01 0.15 0.37 -0.75 4.39 4.14 3bh6A1 THR 31 HB -0.01 -0.02 -0.07 -0.04 4.32 4.18 3bh6A1 THR 31 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.11 3bh6A1 THR 32 H -0.02 -0.01 -0.36 -0.55 8.28 7.34 3bh6A1 THR 32 HA -0.03 0.12 0.39 -0.75 4.39 4.13 3bh6A1 THR 32 HB -0.04 0.01 -0.02 -0.04 4.32 4.23 3bh6A1 THR 32 HG23 -0.04 0.03 -0.17 -0.04 1.22 1.00 3bh6A1 LEU 33 H -0.05 0.46 -0.26 -0.55 8.37 7.97 3bh6A1 LEU 33 HA -0.10 0.01 0.53 -0.75 4.35 4.04 3bh6A1 LEU 33 HB2 -0.10 0.12 0.08 -0.04 1.64 1.70 3bh6A1 LEU 33 HB3 -0.05 0.17 0.02 -0.04 1.64 1.74 3bh6A1 LEU 33 HG -0.27 -0.08 -0.02 -0.04 1.64 1.22 3bh6A1 LEU 33 HD13 -0.47 -0.02 -0.14 -0.04 0.93 0.26 3bh6A1 LEU 33 HD23 -0.06 0.01 -0.19 -0.04 0.89 0.61 3bh6A1 LEU 34 H -0.02 0.43 -0.11 -0.55 8.37 8.12 3bh6A1 LEU 34 HA -0.00 0.04 0.31 -0.75 4.35 3.94 3bh6A1 LEU 34 HB2 -0.01 -0.00 0.01 -0.04 1.64 1.60 3bh6A1 LEU 34 HB3 -0.02 0.05 0.11 -0.04 1.64 1.74 3bh6A1 LEU 34 HG -0.02 0.01 -0.30 -0.04 1.64 1.29 3bh6A1 LEU 34 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.77 3bh6A1 LEU 34 HD23 -0.04 -0.00 -0.19 -0.04 0.89 0.61 3bh6A1 LYS 35 H -0.02 0.46 -0.28 -0.55 8.42 8.03 3bh6A1 LYS 35 HA -0.02 0.09 0.38 -0.75 4.32 4.01 3bh6A1 LYS 35 HB2 -0.02 0.02 -0.01 -0.04 1.87 1.83 3bh6A1 LYS 35 HB3 -0.01 0.00 -0.15 -0.04 1.79 1.59 3bh6A1 LYS 35 HG2 -0.02 -0.03 -0.14 -0.04 1.46 1.23 3bh6A1 LYS 35 HG3 -0.02 0.06 -0.06 -0.04 1.46 1.40 3bh6A1 LYS 35 HD2 -0.01 -0.07 -0.08 -0.04 1.69 1.48 3bh6A1 LYS 35 HD3 -0.00 0.18 -0.07 -0.04 1.68 1.75 3bh6A1 LYS 35 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.85 3bh6A1 LYS 35 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.86 3bh6A1 GLN 36 H -0.03 0.44 -0.17 -0.55 8.47 8.16 3bh6A1 GLN 36 HA -0.02 0.05 0.62 -0.75 4.36 4.26 3bh6A1 GLN 36 HB2 -0.05 0.06 0.21 -0.04 2.15 2.33 3bh6A1 GLN 36 HB3 -0.04 -0.09 0.00 -0.04 2.02 1.86 3bh6A1 GLN 36 HG2 -0.04 0.03 0.11 -0.04 2.40 2.46 3bh6A1 GLN 36 HG3 -0.05 0.07 0.09 -0.04 2.39 2.45 3bh6A1 GLN 36 HE21 -0.02 -0.05 -0.10 -0.04 6.97 6.75 3bh6A1 GLN 36 HE22 -0.03 0.23 0.00 -0.04 7.69 7.84 3bh6A1 LEU 37 H -0.01 0.49 -0.24 -0.55 8.37 8.06 3bh6A1 LEU 37 HA 0.01 -0.00 0.42 -0.75 4.35 4.02 3bh6A1 LEU 37 HB2 0.01 0.17 0.06 -0.04 1.64 1.84 3bh6A1 LEU 37 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.53 3bh6A1 LEU 37 HG -0.00 0.12 -0.01 -0.04 1.64 1.71 3bh6A1 LEU 37 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.78 3bh6A1 LEU 37 HD23 0.05 -0.03 -0.09 -0.04 0.89 0.78 3bh6A1 ALA 38 H -0.00 0.33 -0.25 -0.55 8.40 7.93 3bh6A1 ALA 38 HA 0.00 0.09 0.61 -0.75 4.34 4.28 3bh6A1 ALA 38 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 3bh6A1 SER 39 H -0.00 0.20 -0.96 -0.55 8.46 7.15 3bh6A1 SER 39 HA -0.00 0.02 0.37 -0.75 4.49 4.13 3bh6A1 SER 39 HB2 0.00 0.00 -0.23 -0.04 3.95 3.69 3bh6A1 SER 39 HB3 -0.00 -0.06 0.25 -0.04 3.93 4.07 3bh6A1 GLU 40 H -0.01 0.47 0.04 -0.55 8.60 8.56 3bh6A1 GLU 40 HA -0.00 0.14 0.76 -0.75 4.29 4.44 3bh6A1 GLU 40 HB2 -0.01 -0.02 -0.08 -0.04 2.09 1.94 3bh6A1 GLU 40 HB3 -0.00 -0.15 0.10 -0.04 1.99 1.90 3bh6A1 GLU 40 HG2 -0.01 0.06 -0.12 -0.04 2.34 2.23 3bh6A1 GLU 40 HG3 -0.01 0.14 -0.79 -0.04 2.34 1.65 3bh6A1 ASP 41 H 0.01 0.13 0.11 -0.55 8.40 8.10 3bh6A1 ASP 41 HA 0.01 0.04 0.39 -0.75 4.63 4.31 3bh6A1 ASP 41 HB2 0.04 0.07 0.12 -0.04 2.71 2.90 3bh6A1 ASP 41 HB3 0.06 0.02 0.08 -0.04 2.70 2.82 3bh6A1 ILE 42 H -0.02 0.13 0.20 -0.55 8.25 8.01 3bh6A1 ILE 42 HA -0.01 0.24 0.91 -0.75 4.18 4.56 3bh6A1 ILE 42 HB -0.03 -0.09 0.14 -0.04 1.89 1.87 3bh6A1 ILE 42 HG12 -0.03 0.04 0.09 -0.04 1.49 1.54 3bh6A1 ILE 42 HG13 -0.04 -0.04 -0.16 -0.04 1.21 0.93 3bh6A1 ILE 42 HG23 -0.02 0.09 -0.07 -0.04 0.93 0.89 3bh6A1 ILE 42 HD13 -0.03 0.02 0.05 -0.04 0.88 0.88 3bh6A1 SER 43 H -0.08 0.09 -0.01 -0.55 8.46 7.91 3bh6A1 SER 43 HA -0.12 0.19 0.53 -0.75 4.49 4.34 3bh6A1 SER 43 HB2 -0.24 0.05 0.13 -0.04 3.95 3.85 3bh6A1 SER 43 HB3 -0.13 -0.01 0.06 -0.04 3.93 3.81 3bh6A1 HIS 44 H -0.01 0.09 -0.41 -0.55 8.41 7.54 3bh6A1 HIS 44 HA -0.01 0.27 0.82 -0.75 4.63 4.95 3bh6A1 HIS 44 HB2 -0.01 -0.00 -0.05 -0.04 3.26 3.16 3bh6A1 HIS 44 HB3 -0.01 0.03 0.10 -0.04 3.20 3.28 3bh6A1 HIS 44 HD2 -0.01 0.04 -0.03 -0.04 6.97 6.92 3bh6A1 HIS 44 HE1 -0.01 0.00 -0.06 -0.04 7.75 7.64 3bh6A1 ILE 45 H -0.00 0.18 -0.31 -0.55 8.25 7.57 3bh6A1 ILE 45 HA 0.02 0.05 0.44 -0.75 4.18 3.95 3bh6A1 ILE 45 HB -0.01 0.07 0.04 -0.04 1.89 1.96 3bh6A1 ILE 45 HG12 -0.00 0.04 -0.11 -0.04 1.49 1.38 3bh6A1 ILE 45 HG13 0.01 -0.09 -0.13 -0.04 1.21 0.96 3bh6A1 ILE 45 HG23 -0.00 -0.04 -0.26 -0.04 0.93 0.59 3bh6A1 ILE 45 HD13 -0.01 0.02 -0.09 -0.04 0.88 0.76 3bh6A1 THR 46 H 0.02 0.14 0.16 -0.55 8.28 8.04 3bh6A1 THR 46 HA 0.02 0.17 0.74 -0.75 4.39 4.56 3bh6A1 THR 46 HB 0.02 0.05 0.03 -0.04 4.32 4.38 3bh6A1 THR 46 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 3bh6A1 PRO 47 HA 0.03 -0.08 0.55 -0.51 4.44 4.43 3bh6A1 PRO 47 HB2 0.03 0.06 -0.06 -0.04 2.28 2.27 3bh6A1 PRO 47 HB3 0.04 -0.07 0.07 -0.04 2.02 2.01 3bh6A1 PRO 47 HG2 0.02 0.06 0.05 -0.04 2.03 2.13 3bh6A1 PRO 47 HG3 0.02 0.01 0.06 -0.04 2.03 2.07 3bh6A1 PRO 47 HD2 0.02 0.12 0.18 -0.04 3.68 3.95 3bh6A1 PRO 47 HD3 0.02 0.19 0.15 -0.04 3.65 3.96 3bh6A1 THR 48 H 0.05 -0.03 0.13 -0.55 8.28 7.87 3bh6A1 THR 48 HA 0.03 0.20 0.40 -0.75 4.39 4.27 3bh6A1 THR 48 HB 0.08 -0.15 0.02 -0.04 4.32 4.23 3bh6A1 THR 48 HG23 0.05 0.04 -0.47 -0.04 1.22 0.81 3bh6A1 GLN 49 H 0.04 0.29 0.17 -0.55 8.47 8.42 3bh6A1 GLN 49 HA 0.09 0.09 0.79 -0.75 4.36 4.57 3bh6A1 GLN 49 HB2 0.03 0.03 0.08 -0.04 2.15 2.26 3bh6A1 GLN 49 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 3bh6A1 GLN 49 HG2 0.05 -0.02 -0.04 -0.04 2.40 2.34 3bh6A1 GLN 49 HG3 0.04 0.03 -0.07 -0.04 2.39 2.34 3bh6A1 GLN 49 HE21 0.02 0.01 -0.00 -0.04 6.97 6.95 3bh6A1 GLN 49 HE22 0.02 0.05 -0.01 -0.04 7.69 7.70 3bh6A1 GLY 50 H 0.12 0.12 0.07 -0.55 8.43 8.20 3bh6A1 GLY 50 HA2 0.21 0.05 0.34 -0.51 4.01 4.10 3bh6A1 GLY 50 HA3 0.15 0.13 0.70 -0.51 4.01 4.48 3bh6A1 PHE 51 H -0.02 0.40 0.27 -0.55 8.34 8.43 3bh6A1 PHE 51 HA -0.01 0.08 0.69 -0.75 4.62 4.63 3bh6A1 PHE 51 HB2 -0.08 0.11 -0.01 -0.04 3.15 3.12 3bh6A1 PHE 51 HB3 0.01 0.04 -0.34 -0.04 3.06 2.73 3bh6A1 PHE 51 HD2 0.07 -0.07 -0.22 -0.04 7.28 7.02 3bh6A1 PHE 51 HE2 -0.02 0.00 -0.09 -0.04 7.38 7.24 3bh6A1 PHE 51 HZ 0.14 0.01 -0.06 -0.04 7.32 7.37 3bh6A1 ASN 52 H 0.05 0.72 0.36 -0.55 8.53 9.11 3bh6A1 ASN 52 HA -0.31 0.15 0.91 -0.75 4.76 4.76 3bh6A1 ASN 52 HB2 -0.06 -0.08 0.05 -0.04 2.88 2.75 3bh6A1 ASN 52 HB3 -0.11 0.08 0.01 -0.04 2.79 2.72 3bh6A1 ASN 52 HD21 -0.03 -0.01 -0.13 -0.04 7.03 6.82 3bh6A1 ASN 52 HD22 -0.03 -0.07 -0.10 -0.04 7.74 7.50 3bh6A1 ILE 53 H -0.27 0.19 0.19 -0.55 8.25 7.81 3bh6A1 ILE 53 HA -0.34 0.40 1.11 -0.75 4.18 4.59 3bh6A1 ILE 53 HB -0.52 0.04 -0.01 -0.04 1.89 1.35 3bh6A1 ILE 53 HG12 -0.32 -0.05 0.07 -0.04 1.49 1.16 3bh6A1 ILE 53 HG13 -0.23 -0.01 0.03 -0.04 1.21 0.96 3bh6A1 ILE 53 HG23 -0.95 0.00 -0.13 -0.04 0.93 -0.19 3bh6A1 ILE 53 HD13 -0.23 0.01 -0.04 -0.04 0.88 0.57 3bh6A1 LYS 54 H -0.17 0.55 0.26 -0.55 8.42 8.51 3bh6A1 LYS 54 HA -0.09 0.05 0.57 -0.75 4.32 4.10 3bh6A1 LYS 54 HB2 -0.05 -0.07 -0.09 -0.04 1.87 1.62 3bh6A1 LYS 54 HB3 -0.03 0.09 -0.06 -0.04 1.79 1.74 3bh6A1 LYS 54 HG2 -0.06 0.00 0.18 -0.04 1.46 1.54 3bh6A1 LYS 54 HG3 -0.08 0.12 -0.17 -0.04 1.46 1.29 3bh6A1 LYS 54 HD2 -0.04 -0.09 -0.17 -0.04 1.69 1.34 3bh6A1 LYS 54 HD3 -0.03 0.05 -0.06 -0.04 1.68 1.60 3bh6A1 LYS 54 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.80 3bh6A1 LYS 54 HE3 -0.04 0.04 0.00 -0.04 2.99 2.96 3bh6A1 SER 55 H -0.04 0.12 0.15 -0.55 8.46 8.14 3bh6A1 SER 55 HA 0.02 0.44 0.99 -0.75 4.49 5.18 3bh6A1 SER 55 HB2 -0.00 -0.03 0.06 -0.04 3.95 3.94 3bh6A1 SER 55 HB3 0.02 -0.01 -0.06 -0.04 3.93 3.85 3bh6A1 VAL 56 H 0.04 0.51 0.29 -0.55 8.24 8.53 3bh6A1 VAL 56 HA 0.02 0.14 0.80 -0.75 4.13 4.33 3bh6A1 VAL 56 HB 0.05 0.00 0.01 -0.04 2.12 2.14 3bh6A1 VAL 56 HG13 0.05 -0.01 -0.29 -0.04 0.97 0.68 3bh6A1 VAL 56 HG23 0.02 -0.00 -0.39 -0.04 0.95 0.53 3bh6A1 GLN 57 H 0.03 0.18 0.15 -0.55 8.47 8.28 3bh6A1 GLN 57 HA 0.07 0.45 1.15 -0.75 4.36 5.28 3bh6A1 GLN 57 HB2 0.03 -0.01 0.16 -0.04 2.15 2.29 3bh6A1 GLN 57 HB3 0.03 -0.07 -0.05 -0.04 2.02 1.89 3bh6A1 GLN 57 HG2 0.02 -0.03 -0.10 -0.04 2.40 2.25 3bh6A1 GLN 57 HG3 0.04 0.16 -0.11 -0.04 2.39 2.45 3bh6A1 GLN 57 HE21 0.02 0.00 -0.08 -0.04 6.97 6.87 3bh6A1 GLN 57 HE22 0.02 0.02 -0.13 -0.04 7.69 7.57 3bh6A1 SER 58 H 0.13 0.58 0.29 -0.55 8.46 8.90 3bh6A1 SER 58 HA 0.07 0.11 0.65 -0.75 4.49 4.56 3bh6A1 SER 58 HB2 0.08 0.08 -0.14 -0.04 3.95 3.93 3bh6A1 SER 58 HB3 0.11 0.02 0.02 -0.04 3.93 4.05 3bh6A1 GLN 59 H 0.06 0.19 0.08 -0.55 8.47 8.26 3bh6A1 GLN 59 HA 0.05 0.03 0.33 -0.75 4.36 4.01 3bh6A1 GLN 59 HB2 0.21 0.11 -0.63 -0.04 2.15 1.80 3bh6A1 GLN 59 HB3 0.19 0.07 0.10 -0.04 2.02 2.34 3bh6A1 GLN 59 HG2 0.07 -0.03 0.03 -0.04 2.40 2.43 3bh6A1 GLN 59 HG3 0.10 -0.03 -0.12 -0.04 2.39 2.30 3bh6A1 GLN 59 HE21 0.05 0.02 0.01 -0.04 6.97 7.01 3bh6A1 GLN 59 HE22 0.05 -0.00 0.07 -0.04 7.69 7.77 3bh6A1 GLY 60 H 0.02 -0.03 -0.56 -0.55 8.43 7.31 3bh6A1 GLY 60 HA2 -0.08 -0.03 0.23 -0.51 4.01 3.62 3bh6A1 GLY 60 HA3 -0.20 0.23 0.89 -0.51 4.01 4.41 3bh6A1 PHE 61 H 0.16 0.38 -0.04 -0.55 8.34 8.28 3bh6A1 PHE 61 HA 0.01 0.19 0.84 -0.75 4.62 4.91 3bh6A1 PHE 61 HB2 0.02 0.07 0.11 -0.04 3.15 3.31 3bh6A1 PHE 61 HB3 0.02 0.00 -0.09 -0.04 3.06 2.95 3bh6A1 PHE 61 HD2 0.00 0.03 -0.03 -0.04 7.28 7.24 3bh6A1 PHE 61 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 3bh6A1 PHE 61 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 3bh6A1 LYS 62 H 0.16 0.24 0.14 -0.55 8.42 8.40 3bh6A1 LYS 62 HA 0.09 0.13 0.82 -0.75 4.32 4.60 3bh6A1 LYS 62 HB2 0.06 0.01 -0.00 -0.04 1.87 1.90 3bh6A1 LYS 62 HB3 0.05 0.00 0.03 -0.04 1.79 1.84 3bh6A1 LYS 62 HG2 0.10 -0.06 0.26 -0.04 1.46 1.72 3bh6A1 LYS 62 HG3 0.06 0.03 0.07 -0.04 1.46 1.58 3bh6A1 LYS 62 HD2 0.04 0.04 0.05 -0.04 1.69 1.79 3bh6A1 LYS 62 HD3 0.03 -0.03 0.01 -0.04 1.68 1.66 3bh6A1 LYS 62 HE2 0.00 0.05 0.08 -0.04 2.99 3.08 3bh6A1 LYS 62 HE3 0.05 -0.14 0.18 -0.04 2.99 3.04 3bh6A1 LEU 63 H 0.09 0.79 0.27 -0.55 8.37 8.97 3bh6A1 LEU 63 HA 0.09 0.20 0.81 -0.75 4.35 4.69 3bh6A1 LEU 63 HB2 0.07 -0.02 0.17 -0.04 1.64 1.81 3bh6A1 LEU 63 HB3 0.07 -0.00 -0.07 -0.04 1.64 1.59 3bh6A1 LEU 63 HG 0.11 0.03 -0.11 -0.04 1.64 1.62 3bh6A1 LEU 63 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.82 3bh6A1 LEU 63 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.66 3bh6A1 ASN 64 H 0.12 0.76 0.33 -0.55 8.53 9.19 3bh6A1 ASN 64 HA 0.06 0.17 0.95 -0.75 4.76 5.18 3bh6A1 ASN 64 HB2 0.31 0.02 0.21 -0.04 2.88 3.38 3bh6A1 ASN 64 HB3 0.17 -0.03 -0.01 -0.04 2.79 2.88 3bh6A1 ASN 64 HD21 0.11 -0.03 -0.11 -0.04 7.03 6.96 3bh6A1 ASN 64 HD22 0.17 0.07 -0.12 -0.04 7.74 7.81 3bh6A1 VAL 65 H 0.04 0.70 0.24 -0.55 8.24 8.68 3bh6A1 VAL 65 HA 0.21 0.18 0.82 -0.75 4.13 4.59 3bh6A1 VAL 65 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 3bh6A1 VAL 65 HG13 0.08 -0.03 -0.25 -0.04 0.97 0.73 3bh6A1 VAL 65 HG23 0.07 0.02 -0.13 -0.04 0.95 0.87 3bh6A1 TRP 66 H 0.43 0.89 0.40 -0.55 7.97 9.14 3bh6A1 TRP 66 HA 0.05 0.20 1.03 -0.75 4.62 5.15 3bh6A1 TRP 66 HB2 -0.06 0.00 0.25 -0.04 3.23 3.39 3bh6A1 TRP 66 HB3 -0.10 -0.04 0.01 -0.04 3.23 3.05 3bh6A1 TRP 66 HD1 0.03 0.20 -0.14 -0.04 7.22 7.27 3bh6A1 TRP 66 HE1 0.06 -0.00 -0.09 -0.04 10.20 10.12 3bh6A1 TRP 66 HE3 0.00 -0.04 -0.09 -0.04 7.59 7.42 3bh6A1 TRP 66 HZ2 0.08 -0.01 -0.06 -0.04 7.44 7.42 3bh6A1 TRP 66 HZ3 0.09 -0.03 -0.07 -0.04 7.13 7.08 3bh6A1 TRP 66 HH2 0.11 -0.02 -0.04 -0.04 7.19 7.19 3bh6A1 ASP 67 H 0.06 0.91 0.30 -0.55 8.40 9.12 3bh6A1 ASP 67 HA 0.00 0.12 0.74 -0.75 4.63 4.74 3bh6A1 ASP 67 HB2 0.00 0.02 -0.08 -0.04 2.71 2.61 3bh6A1 ASP 67 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 3bh6A1 ILE 68 H -0.09 0.54 0.26 -0.55 8.25 8.41 3bh6A1 ILE 68 HA 0.04 0.14 1.00 -0.75 4.18 4.61 3bh6A1 ILE 68 HB -0.34 0.05 0.09 -0.04 1.89 1.65 3bh6A1 ILE 68 HG12 -1.56 0.04 -0.11 -0.04 1.49 -0.18 3bh6A1 ILE 68 HG13 -0.36 -0.05 -0.40 -0.04 1.21 0.36 3bh6A1 ILE 68 HG23 0.10 0.07 -0.05 -0.04 0.93 1.01 3bh6A1 ILE 68 HD13 -0.28 0.05 -0.13 -0.04 0.88 0.48 3bh6A1 GLY 69 H 0.18 0.54 0.23 -0.55 8.43 8.83 3bh6A1 GLY 69 HA2 0.15 -0.14 0.48 -0.51 4.01 3.99 3bh6A1 GLY 69 HA3 0.20 0.10 0.30 -0.51 4.01 4.10 3bh6A1 GLY 70 H 0.19 -0.05 0.22 -0.55 8.43 8.24 3bh6A1 GLY 70 HA2 0.73 0.32 0.84 -0.51 4.01 5.38 3bh6A1 GLY 70 HA3 0.36 0.15 0.27 -0.51 4.01 4.28 3bh6A1 LEU 71 H 0.14 0.11 0.06 -0.55 8.37 8.13 3bh6A1 LEU 71 HA 0.06 0.11 0.77 -0.75 4.35 4.53 3bh6A1 LEU 71 HB2 0.04 -0.01 0.20 -0.04 1.64 1.83 3bh6A1 LEU 71 HB3 0.06 -0.02 0.15 -0.04 1.64 1.80 3bh6A1 LEU 71 HG 0.07 0.07 0.07 -0.04 1.64 1.81 3bh6A1 LEU 71 HD13 0.05 -0.05 -0.07 -0.04 0.93 0.82 3bh6A1 LEU 71 HD23 0.04 0.03 0.02 -0.04 0.89 0.93 3bh6A1 ARG 72 H -0.00 0.15 0.22 -0.55 8.46 8.27 3bh6A1 ARG 72 HA -0.11 0.12 0.35 -0.75 4.34 3.94 3bh6A1 ARG 72 HB2 -0.02 -0.00 0.20 -0.04 1.90 2.03 3bh6A1 ARG 72 HB3 -0.03 -0.02 0.15 -0.04 1.80 1.86 3bh6A1 ARG 72 HG2 -0.06 0.05 -0.08 -0.04 1.67 1.54 3bh6A1 ARG 72 HG3 -0.07 0.02 0.07 -0.04 1.67 1.66 3bh6A1 ARG 72 HD2 -0.03 0.04 0.01 -0.04 3.22 3.21 3bh6A1 ARG 72 HD3 -0.02 -0.02 0.05 -0.04 3.22 3.19 3bh6A1 LYS 73 H -0.01 0.01 -0.19 -0.55 8.42 7.68 3bh6A1 LYS 73 HA -0.04 0.12 0.32 -0.75 4.32 3.95 3bh6A1 LYS 73 HB2 -0.00 0.01 0.08 -0.04 1.87 1.91 3bh6A1 LYS 73 HB3 0.02 -0.07 0.03 -0.04 1.79 1.72 3bh6A1 LYS 73 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 3bh6A1 LYS 73 HG3 0.03 0.04 -0.25 -0.04 1.46 1.24 3bh6A1 LYS 73 HD2 -0.02 0.03 0.12 -0.04 1.69 1.77 3bh6A1 LYS 73 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 3bh6A1 LYS 73 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3bh6A1 LYS 73 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 3bh6A1 ILE 74 H 0.00 0.32 -0.33 -0.55 8.25 7.69 3bh6A1 ILE 74 HA 0.05 0.27 0.98 -0.75 4.18 4.72 3bh6A1 ILE 74 HB 0.36 0.02 0.12 -0.04 1.89 2.35 3bh6A1 ILE 74 HG12 0.12 -0.12 -0.03 -0.04 1.49 1.41 3bh6A1 ILE 74 HG13 0.21 0.18 -0.30 -0.04 1.21 1.26 3bh6A1 ILE 74 HG23 0.18 -0.02 -0.09 -0.04 0.93 0.96 3bh6A1 ILE 74 HD13 0.18 -0.04 0.03 -0.04 0.88 1.01 3bh6A1 ARG 75 H -0.21 0.32 -0.10 -0.55 8.46 7.92 3bh6A1 ARG 75 HA -1.19 0.05 0.43 -0.75 4.34 2.88 3bh6A1 ARG 75 HB2 -0.47 0.08 -0.01 -0.04 1.90 1.45 3bh6A1 ARG 75 HB3 -1.29 -0.05 0.05 -0.04 1.80 0.47 3bh6A1 ARG 75 HG2 -0.45 0.06 -0.19 -0.04 1.67 1.04 3bh6A1 ARG 75 HG3 -0.31 0.10 0.07 -0.04 1.67 1.50 3bh6A1 ARG 75 HD2 -0.41 -0.01 -0.01 -0.04 3.22 2.75 3bh6A1 ARG 75 HD3 -1.16 -0.02 -0.03 -0.04 3.22 1.97 3bh6A1 PRO 76 HA -0.14 0.06 0.55 -0.51 4.44 4.39 3bh6A1 PRO 76 HB2 -0.35 0.05 -0.06 -0.04 2.28 1.88 3bh6A1 PRO 76 HB3 -0.18 0.01 0.10 -0.04 2.02 1.90 3bh6A1 PRO 76 HG2 -0.17 0.08 0.02 -0.04 2.03 1.92 3bh6A1 PRO 76 HG3 -0.16 0.00 0.01 -0.04 2.03 1.85 3bh6A1 PRO 76 HD2 -0.18 0.13 -0.36 -0.04 3.68 3.23 3bh6A1 PRO 76 HD3 -0.21 0.18 -0.08 -0.04 3.65 3.50 3bh6A1 TYR 77 H 0.05 0.65 -0.40 -0.55 8.29 8.03 3bh6A1 TYR 77 HA -0.01 0.11 0.75 -0.75 4.56 4.65 3bh6A1 TYR 77 HB2 0.21 0.23 0.12 -0.04 3.06 3.58 3bh6A1 TYR 77 HB3 0.18 -0.04 0.03 -0.04 2.98 3.12 3bh6A1 TYR 77 HD2 0.02 0.01 0.07 -0.04 7.15 7.21 3bh6A1 TYR 77 HE2 0.01 -0.02 0.00 -0.04 6.85 6.81 3bh6A1 TRP 78 H 0.32 0.46 -0.12 -0.55 7.97 8.09 3bh6A1 TRP 78 HA 0.24 0.05 0.35 -0.75 4.62 4.50 3bh6A1 TRP 78 HB2 0.09 0.12 0.18 -0.04 3.23 3.59 3bh6A1 TRP 78 HB3 0.23 -0.01 -0.02 -0.04 3.23 3.39 3bh6A1 TRP 78 HD1 0.18 -0.05 -0.03 -0.04 7.22 7.28 3bh6A1 TRP 78 HE1 0.10 0.47 0.11 -0.04 10.20 10.85 3bh6A1 TRP 78 HE3 0.26 0.05 -0.01 -0.04 7.59 7.85 3bh6A1 TRP 78 HZ2 0.07 0.09 0.03 -0.04 7.44 7.59 3bh6A1 TRP 78 HZ3 0.25 0.03 -0.06 -0.04 7.13 7.31 3bh6A1 TRP 78 HH2 0.15 -0.12 -0.11 -0.04 7.19 7.06 3bh6A1 ARG 79 H -0.09 0.19 -0.21 -0.55 8.46 7.79 3bh6A1 ARG 79 HA -1.87 0.02 0.33 -0.75 4.34 2.07 3bh6A1 ARG 79 HB2 -0.15 0.12 0.04 -0.04 1.90 1.86 3bh6A1 ARG 79 HB3 -0.19 0.02 -0.08 -0.04 1.80 1.51 3bh6A1 ARG 79 HG2 0.07 -0.03 0.05 -0.04 1.67 1.73 3bh6A1 ARG 79 HG3 0.04 -0.00 0.04 -0.04 1.67 1.70 3bh6A1 ARG 79 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 3bh6A1 ARG 79 HD3 -0.03 0.02 0.01 -0.04 3.22 3.17 3bh6A1 SER 80 H -0.20 0.30 -0.39 -0.55 8.46 7.63 3bh6A1 SER 80 HA -0.23 0.01 0.31 -0.75 4.49 3.84 3bh6A1 SER 80 HB2 -0.34 -0.03 0.12 -0.04 3.95 3.67 3bh6A1 SER 80 HB3 -0.15 -0.06 0.10 -0.04 3.93 3.78 3bh6A1 TYR 81 H -0.24 0.60 -0.43 -0.55 8.29 7.67 3bh6A1 TYR 81 HA -0.27 0.19 0.96 -0.75 4.56 4.68 3bh6A1 TYR 81 HB2 -0.12 0.09 0.01 -0.04 3.06 3.00 3bh6A1 TYR 81 HB3 -0.25 -0.04 0.04 -0.04 2.98 2.70 3bh6A1 TYR 81 HD2 -0.13 0.08 -0.01 -0.04 7.15 7.05 3bh6A1 TYR 81 HE2 -0.49 -0.06 -0.16 -0.04 6.85 6.10 3bh6A1 PHE 82 H -0.26 0.42 -0.01 -0.55 8.34 7.94 3bh6A1 PHE 82 HA -0.03 0.03 0.14 -0.75 4.62 4.00 3bh6A1 PHE 82 HB2 -0.01 0.01 0.04 -0.04 3.15 3.15 3bh6A1 PHE 82 HB3 -0.01 0.02 -0.11 -0.04 3.06 2.92 3bh6A1 PHE 82 HD2 0.03 -0.02 -0.08 -0.04 7.28 7.17 3bh6A1 PHE 82 HE2 0.12 -0.04 -0.09 -0.04 7.38 7.33 3bh6A1 PHE 82 HZ 0.27 -0.04 -0.10 -0.04 7.32 7.42 3bh6A1 GLU 83 H -0.03 0.04 -0.69 -0.55 8.60 7.38 3bh6A1 GLU 83 HA 0.01 -0.04 0.21 -0.75 4.29 3.71 3bh6A1 GLU 83 HB2 -0.06 -0.02 0.01 -0.04 2.09 1.98 3bh6A1 GLU 83 HB3 -0.11 0.04 0.02 -0.04 1.99 1.91 3bh6A1 GLU 83 HG2 -0.04 -0.03 -0.03 -0.04 2.34 2.20 3bh6A1 GLU 83 HG3 -0.04 0.03 -0.12 -0.04 2.34 2.17 3bh6A1 ASN 84 H -0.02 0.12 0.19 -0.55 8.53 8.28 3bh6A1 ASN 84 HA -0.02 0.04 0.33 -0.75 4.76 4.35 3bh6A1 ASN 84 HB2 -0.06 0.01 -0.42 -0.04 2.88 2.37 3bh6A1 ASN 84 HB3 -0.04 -0.01 0.23 -0.04 2.79 2.93 3bh6A1 ASN 84 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.96 3bh6A1 ASN 84 HD22 -0.02 -0.07 -0.06 -0.04 7.74 7.55 3bh6A1 THR 85 H -0.03 0.39 -0.14 -0.55 8.28 7.96 3bh6A1 THR 85 HA -0.07 -0.02 0.49 -0.75 4.39 4.04 3bh6A1 THR 85 HB -0.02 0.05 0.07 -0.04 4.32 4.38 3bh6A1 THR 85 HG23 -0.02 -0.05 -0.30 -0.04 1.22 0.81 3bh6A1 ASP 86 H -0.02 0.31 0.41 -0.55 8.40 8.56 3bh6A1 ASP 86 HA -0.02 0.14 0.75 -0.75 4.63 4.74 3bh6A1 ASP 86 HB2 -0.01 -0.05 0.27 -0.04 2.71 2.87 3bh6A1 ASP 86 HB3 -0.04 0.02 0.08 -0.04 2.70 2.72 3bh6A1 ILE 87 H 0.00 0.47 0.31 -0.55 8.25 8.48 3bh6A1 ILE 87 HA 0.02 0.39 0.97 -0.75 4.18 4.81 3bh6A1 ILE 87 HB 0.01 -0.11 -0.05 -0.04 1.89 1.70 3bh6A1 ILE 87 HG12 -0.01 -0.10 -0.15 -0.04 1.49 1.18 3bh6A1 ILE 87 HG13 0.00 0.19 -0.01 -0.04 1.21 1.35 3bh6A1 ILE 87 HG23 0.09 -0.04 -0.38 -0.04 0.93 0.57 3bh6A1 ILE 87 HD13 -0.10 0.00 -0.36 -0.04 0.88 0.39 3bh6A1 LEU 88 H 0.05 0.73 0.19 -0.55 8.37 8.79 3bh6A1 LEU 88 HA 0.02 0.15 1.06 -0.75 4.35 4.82 3bh6A1 LEU 88 HB2 -0.03 0.05 -0.02 -0.04 1.64 1.60 3bh6A1 LEU 88 HB3 0.02 0.07 0.11 -0.04 1.64 1.79 3bh6A1 LEU 88 HG 0.06 -0.11 -0.44 -0.04 1.64 1.12 3bh6A1 LEU 88 HD13 0.00 0.04 -0.09 -0.04 0.93 0.84 3bh6A1 LEU 88 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 3bh6A1 ILE 89 H 0.05 0.76 0.30 -0.55 8.25 8.80 3bh6A1 ILE 89 HA 0.04 0.23 1.04 -0.75 4.18 4.74 3bh6A1 ILE 89 HB 0.09 0.00 0.08 -0.04 1.89 2.03 3bh6A1 ILE 89 HG12 0.04 0.02 -0.09 -0.04 1.49 1.42 3bh6A1 ILE 89 HG13 0.08 0.03 -0.26 -0.04 1.21 1.02 3bh6A1 ILE 89 HG23 0.19 -0.04 -0.22 -0.04 0.93 0.82 3bh6A1 ILE 89 HD13 0.17 -0.02 -0.16 -0.04 0.88 0.83 3bh6A1 TYR 90 H 0.10 0.79 0.30 -0.55 8.29 8.93 3bh6A1 TYR 90 HA -0.02 0.21 0.91 -0.75 4.56 4.90 3bh6A1 TYR 90 HB2 -0.04 0.06 -0.21 -0.04 3.06 2.83 3bh6A1 TYR 90 HB3 -0.03 -0.01 0.04 -0.04 2.98 2.93 3bh6A1 TYR 90 HD2 -0.03 -0.01 -0.26 -0.04 7.15 6.80 3bh6A1 TYR 90 HE2 0.13 -0.04 -0.14 -0.04 6.85 6.76 3bh6A1 VAL 91 H -0.44 0.65 0.35 -0.55 8.24 8.25 3bh6A1 VAL 91 HA 0.09 0.10 0.67 -0.75 4.13 4.23 3bh6A1 VAL 91 HB -0.10 -0.06 -0.06 -0.04 2.12 1.86 3bh6A1 VAL 91 HG13 -0.00 -0.03 -0.34 -0.04 0.97 0.56 3bh6A1 VAL 91 HG23 0.04 0.04 -0.17 -0.04 0.95 0.82 3bh6A1 ILE 92 H 0.07 0.61 0.37 -0.55 8.25 8.76 3bh6A1 ILE 92 HA 0.05 0.09 0.93 -0.75 4.18 4.49 3bh6A1 ILE 92 HB 0.09 0.03 0.08 -0.04 1.89 2.05 3bh6A1 ILE 92 HG12 0.24 -0.01 -0.14 -0.04 1.49 1.54 3bh6A1 ILE 92 HG13 0.20 -0.01 -0.50 -0.04 1.21 0.87 3bh6A1 ILE 92 HG23 0.13 -0.02 -0.35 -0.04 0.93 0.65 3bh6A1 ILE 92 HD13 0.07 0.01 -0.17 -0.04 0.88 0.75 3bh6A1 ASP 93 H 0.10 0.16 0.08 -0.55 8.40 8.18 3bh6A1 ASP 93 HA 0.06 0.16 0.75 -0.75 4.63 4.86 3bh6A1 ASP 93 HB2 0.05 0.05 0.05 -0.04 2.71 2.83 3bh6A1 ASP 93 HB3 0.08 -0.02 0.14 -0.04 2.70 2.86 3bh6A1 SER 94 H 0.10 0.65 0.21 -0.55 8.46 8.88 3bh6A1 SER 94 HA 0.32 0.04 0.34 -0.75 4.49 4.44 3bh6A1 SER 94 HB2 0.09 0.06 -0.14 -0.04 3.95 3.92 3bh6A1 SER 94 HB3 0.13 0.15 -0.02 -0.04 3.93 4.16 3bh6A1 ALA 95 H 0.07 0.11 -0.33 -0.55 8.40 7.70 3bh6A1 ALA 95 HA 0.02 0.27 0.49 -0.75 4.34 4.36 3bh6A1 ALA 95 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 3bh6A1 ASP 96 H -0.03 0.43 -0.65 -0.55 8.40 7.61 3bh6A1 ASP 96 HA -0.12 0.16 0.69 -0.75 4.63 4.61 3bh6A1 ASP 96 HB2 -0.02 0.03 -0.13 -0.04 2.71 2.55 3bh6A1 ASP 96 HB3 -0.01 0.03 0.14 -0.04 2.70 2.82 3bh6A1 ARG 97 H -0.36 0.27 -0.07 -0.55 8.46 7.75 3bh6A1 ARG 97 HA -2.31 0.09 0.33 -0.75 4.34 1.69 3bh6A1 ARG 97 HB2 -0.26 -0.00 0.09 -0.04 1.90 1.69 3bh6A1 ARG 97 HB3 -0.34 0.04 0.07 -0.04 1.80 1.53 3bh6A1 ARG 97 HG2 -0.21 0.02 0.08 -0.04 1.67 1.52 3bh6A1 ARG 97 HG3 -0.31 0.02 0.09 -0.04 1.67 1.42 3bh6A1 ARG 97 HD2 -0.09 -0.04 0.05 -0.04 3.22 3.09 3bh6A1 ARG 97 HD3 -0.04 -0.00 0.03 -0.04 3.22 3.17 3bh6A1 LYS 98 H -0.21 0.08 -0.33 -0.55 8.42 7.41 3bh6A1 LYS 98 HA -0.08 0.10 0.33 -0.75 4.32 3.91 3bh6A1 LYS 98 HB2 -0.08 -0.01 0.08 -0.04 1.87 1.81 3bh6A1 LYS 98 HB3 -0.06 0.02 -0.04 -0.04 1.79 1.67 3bh6A1 LYS 98 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 3bh6A1 LYS 98 HG3 -0.03 0.01 0.07 -0.04 1.46 1.47 3bh6A1 LYS 98 HD2 -0.03 0.02 0.06 -0.04 1.69 1.70 3bh6A1 LYS 98 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.58 3bh6A1 LYS 98 HE2 -0.02 0.01 0.02 -0.04 2.99 2.97 3bh6A1 LYS 98 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 3bh6A1 ARG 99 H -0.12 0.56 -0.32 -0.55 8.46 8.03 3bh6A1 ARG 99 HA 0.04 0.17 0.95 -0.75 4.34 4.74 3bh6A1 ARG 99 HB2 0.05 0.10 0.09 -0.04 1.90 2.10 3bh6A1 ARG 99 HB3 0.07 -0.09 0.18 -0.04 1.80 1.92 3bh6A1 ARG 99 HG2 0.00 0.05 -0.28 -0.04 1.67 1.40 3bh6A1 ARG 99 HG3 -0.01 0.01 -0.05 -0.04 1.67 1.58 3bh6A1 ARG 99 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 3bh6A1 ARG 99 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 3bh6A1 PHE 100 H 0.00 0.56 -0.11 -0.55 8.34 8.23 3bh6A1 PHE 100 HA 0.04 0.01 0.40 -0.75 4.62 4.31 3bh6A1 PHE 100 HB2 0.02 0.17 0.18 -0.04 3.15 3.47 3bh6A1 PHE 100 HB3 0.02 0.04 -0.02 -0.04 3.06 3.05 3bh6A1 PHE 100 HD2 0.03 -0.02 -0.02 -0.04 7.28 7.22 3bh6A1 PHE 100 HE2 0.03 0.06 -0.06 -0.04 7.38 7.37 3bh6A1 PHE 100 HZ 0.02 0.15 0.08 -0.04 7.32 7.52 3bh6A1 GLU 101 H 0.14 0.19 -0.25 -0.55 8.60 8.13 3bh6A1 GLU 101 HA 0.07 0.15 0.48 -0.75 4.29 4.24 3bh6A1 GLU 101 HB2 0.06 0.04 0.08 -0.04 2.09 2.23 3bh6A1 GLU 101 HB3 0.05 0.01 0.07 -0.04 1.99 2.08 3bh6A1 GLU 101 HG2 0.03 -0.03 -0.15 -0.04 2.34 2.15 3bh6A1 GLU 101 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 3bh6A1 GLU 102 H 0.08 0.13 -0.14 -0.55 8.60 8.12 3bh6A1 GLU 102 HA 0.04 0.09 0.49 -0.75 4.29 4.16 3bh6A1 GLU 102 HB2 0.04 0.01 0.16 -0.04 2.09 2.27 3bh6A1 GLU 102 HB3 0.07 0.05 0.17 -0.04 1.99 2.23 3bh6A1 GLU 102 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 3bh6A1 GLU 102 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 3bh6A1 THR 103 H 0.14 0.62 -0.01 -0.55 8.28 8.49 3bh6A1 THR 103 HA 0.22 0.01 0.61 -0.75 4.39 4.47 3bh6A1 THR 103 HB 0.19 -0.05 0.12 -0.04 4.32 4.54 3bh6A1 THR 103 HG23 0.19 0.04 -0.04 -0.04 1.22 1.37 3bh6A1 GLY 104 H 0.09 0.51 -0.21 -0.55 8.43 8.28 3bh6A1 GLY 104 HA2 -0.03 0.00 0.42 -0.51 4.01 3.89 3bh6A1 GLY 104 HA3 0.01 0.12 0.34 -0.51 4.01 3.97 3bh6A1 GLN 105 H 0.04 0.41 -0.29 -0.55 8.47 8.08 3bh6A1 GLN 105 HA -0.01 0.07 0.40 -0.75 4.36 4.06 3bh6A1 GLN 105 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 3bh6A1 GLN 105 HB3 0.02 0.14 0.15 -0.04 2.02 2.29 3bh6A1 GLN 105 HG2 0.02 -0.01 0.13 -0.04 2.40 2.49 3bh6A1 GLN 105 HG3 0.02 0.03 -0.17 -0.04 2.39 2.22 3bh6A1 GLN 105 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 3bh6A1 GLN 105 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.62 3bh6A1 GLU 106 H 0.08 0.45 -0.01 -0.55 8.60 8.57 3bh6A1 GLU 106 HA 0.08 0.03 0.49 -0.75 4.29 4.14 3bh6A1 GLU 106 HB2 0.31 0.02 0.16 -0.04 2.09 2.54 3bh6A1 GLU 106 HB3 0.40 -0.03 0.00 -0.04 1.99 2.32 3bh6A1 GLU 106 HG2 0.07 0.21 0.14 -0.04 2.34 2.72 3bh6A1 GLU 106 HG3 0.09 -0.09 0.03 -0.04 2.34 2.33 3bh6A1 LEU 107 H -0.01 0.64 -0.13 -0.55 8.37 8.32 3bh6A1 LEU 107 HA -0.38 -0.00 0.47 -0.75 4.35 3.68 3bh6A1 LEU 107 HB2 -0.70 -0.06 0.05 -0.04 1.64 0.89 3bh6A1 LEU 107 HB3 -0.23 0.17 0.10 -0.04 1.64 1.64 3bh6A1 LEU 107 HG -0.31 0.03 -0.23 -0.04 1.64 1.09 3bh6A1 LEU 107 HD13 -0.69 -0.02 -0.06 -0.04 0.93 0.12 3bh6A1 LEU 107 HD23 -0.28 -0.00 -0.08 -0.04 0.89 0.48 3bh6A1 THR 108 H -0.08 0.47 -0.14 -0.55 8.28 7.97 3bh6A1 THR 108 HA -0.11 0.04 0.30 -0.75 4.39 3.87 3bh6A1 THR 108 HB -0.04 0.02 0.02 -0.04 4.32 4.28 3bh6A1 THR 108 HG23 -0.07 -0.01 0.01 -0.04 1.22 1.10 3bh6A1 GLU 109 H -0.01 0.41 -0.28 -0.55 8.60 8.17 3bh6A1 GLU 109 HA -0.01 0.06 0.53 -0.75 4.29 4.12 3bh6A1 GLU 109 HB2 0.05 0.09 0.14 -0.04 2.09 2.33 3bh6A1 GLU 109 HB3 0.05 -0.06 -0.01 -0.04 1.99 1.93 3bh6A1 GLU 109 HG2 0.01 -0.03 0.01 -0.04 2.34 2.28 3bh6A1 GLU 109 HG3 0.00 0.09 0.01 -0.04 2.34 2.40 3bh6A1 LEU 110 H 0.01 0.47 -0.14 -0.55 8.37 8.15 3bh6A1 LEU 110 HA -0.02 -0.02 0.50 -0.75 4.35 4.05 3bh6A1 LEU 110 HB2 -0.09 0.16 0.20 -0.04 1.64 1.87 3bh6A1 LEU 110 HB3 -0.11 0.01 -0.05 -0.04 1.64 1.44 3bh6A1 LEU 110 HG 0.32 0.09 0.04 -0.04 1.64 2.05 3bh6A1 LEU 110 HD13 0.14 -0.04 -0.08 -0.04 0.93 0.91 3bh6A1 LEU 110 HD23 0.22 -0.02 -0.03 -0.04 0.89 1.03 3bh6A1 LEU 111 H -0.10 0.45 -0.18 -0.55 8.37 7.99 3bh6A1 LEU 111 HA -0.11 0.11 0.20 -0.75 4.35 3.80 3bh6A1 LEU 111 HB2 -0.11 0.04 0.02 -0.04 1.64 1.55 3bh6A1 LEU 111 HB3 -0.10 -0.04 0.05 -0.04 1.64 1.51 3bh6A1 LEU 111 HG -0.17 0.22 0.03 -0.04 1.64 1.68 3bh6A1 LEU 111 HD13 -0.20 -0.03 -0.07 -0.04 0.93 0.59 3bh6A1 LEU 111 HD23 -0.12 -0.01 -0.15 -0.04 0.89 0.57 3bh6A1 GLU 112 H -0.05 0.17 -0.61 -0.55 8.60 7.56 3bh6A1 GLU 112 HA -0.04 0.06 0.60 -0.75 4.29 4.16 3bh6A1 GLU 112 HB2 -0.02 0.11 0.13 -0.04 2.09 2.27 3bh6A1 GLU 112 HB3 -0.01 -0.10 -0.00 -0.04 1.99 1.83 3bh6A1 GLU 112 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.25 3bh6A1 GLU 112 HG3 -0.04 0.02 -0.02 -0.04 2.34 2.26 3bh6A1 GLU 113 H -0.07 0.40 -0.32 -0.55 8.60 8.07 3bh6A1 GLU 113 HA 0.01 -0.09 0.40 -0.75 4.29 3.86 3bh6A1 GLU 113 HB2 -0.27 0.42 0.23 -0.04 2.09 2.43 3bh6A1 GLU 113 HB3 -0.17 -0.22 -0.01 -0.04 1.99 1.55 3bh6A1 GLU 113 HG2 0.05 0.23 0.11 -0.04 2.34 2.70 3bh6A1 GLU 113 HG3 0.05 -0.06 0.05 -0.04 2.34 2.33 3bh6A1 GLU 114 H 0.02 0.08 0.23 -0.55 8.60 8.39 3bh6A1 GLU 114 HA -0.01 0.16 0.41 -0.75 4.29 4.09 3bh6A1 GLU 114 HB2 0.01 0.06 0.16 -0.04 2.09 2.27 3bh6A1 GLU 114 HB3 0.02 -0.08 0.21 -0.04 1.99 2.10 3bh6A1 GLU 114 HG2 0.01 0.05 -0.34 -0.04 2.34 2.02 3bh6A1 GLU 114 HG3 0.00 0.02 0.02 -0.04 2.34 2.35 3bh6A1 LYS 115 H 0.05 0.03 -0.06 -0.55 8.42 7.88 3bh6A1 LYS 115 HA 0.02 0.11 0.39 -0.75 4.32 4.09 3bh6A1 LYS 115 HB2 0.21 -0.06 0.04 -0.04 1.87 2.03 3bh6A1 LYS 115 HB3 0.14 0.06 -0.05 -0.04 1.79 1.89 3bh6A1 LYS 115 HG2 0.05 0.03 0.02 -0.04 1.46 1.52 3bh6A1 LYS 115 HG3 0.06 -0.05 0.01 -0.04 1.46 1.44 3bh6A1 LYS 115 HD2 0.11 0.03 -0.02 -0.04 1.69 1.77 3bh6A1 LYS 115 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 3bh6A1 LYS 115 HE2 0.09 -0.02 0.02 -0.04 2.99 3.04 3bh6A1 LYS 115 HE3 0.23 -0.03 0.03 -0.04 2.99 3.18 3bh6A1 LEU 116 H -0.11 0.16 -0.64 -0.55 8.37 7.23 3bh6A1 LEU 116 HA -0.10 0.24 0.78 -0.75 4.35 4.51 3bh6A1 LEU 116 HB2 -0.26 0.18 -0.01 -0.04 1.64 1.50 3bh6A1 LEU 116 HB3 -0.19 -0.02 0.05 -0.04 1.64 1.44 3bh6A1 LEU 116 HG -0.80 -0.16 -0.16 -0.04 1.64 0.48 3bh6A1 LEU 116 HD13 -0.72 -0.00 -0.05 -0.04 0.93 0.11 3bh6A1 LEU 116 HD23 -0.16 0.04 -0.07 -0.04 0.89 0.66 3bh6A1 SER 117 H -0.04 0.34 -0.27 -0.55 8.46 7.95 3bh6A1 SER 117 HA -0.04 0.01 0.37 -0.75 4.49 4.08 3bh6A1 SER 117 HB2 -0.02 -0.06 0.07 -0.04 3.95 3.90 3bh6A1 SER 117 HB3 -0.02 -0.02 0.18 -0.04 3.93 4.03 3bh6A1 CYS 118 H -0.01 0.13 0.17 -0.55 8.50 8.23 3bh6A1 CYS 118 HA 0.00 0.09 0.40 -0.75 4.58 4.32 3bh6A1 CYS 118 HB2 -0.01 0.32 -0.09 -0.04 2.97 3.14 3bh6A1 CYS 118 HB3 -0.01 -0.04 0.15 -0.04 2.97 3.03 3bh6A1 VAL 119 H -0.02 0.41 -0.56 -0.55 8.24 7.53 3bh6A1 VAL 119 HA -0.01 0.17 0.46 -0.75 4.13 3.99 3bh6A1 VAL 119 HB -0.04 0.06 0.06 -0.04 2.12 2.16 3bh6A1 VAL 119 HG13 -0.01 0.05 -0.35 -0.04 0.97 0.62 3bh6A1 VAL 119 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.83 3bh6A1 PRO 120 HA 0.16 0.15 0.60 -0.51 4.44 4.84 3bh6A1 PRO 120 HB2 0.03 -0.09 0.07 -0.04 2.28 2.25 3bh6A1 PRO 120 HB3 -0.01 -0.06 0.06 -0.04 2.02 1.98 3bh6A1 PRO 120 HG2 -0.10 0.20 0.19 -0.04 2.03 2.27 3bh6A1 PRO 120 HG3 -0.05 -0.05 0.20 -0.04 2.03 2.10 3bh6A1 PRO 120 HD2 -0.02 0.41 0.41 -0.04 3.68 4.44 3bh6A1 PRO 120 HD3 -0.02 0.25 0.43 -0.04 3.65 4.27 3bh6A1 VAL 121 H 0.28 0.51 0.35 -0.55 8.24 8.82 3bh6A1 VAL 121 HA 0.12 0.32 1.12 -0.75 4.13 4.94 3bh6A1 VAL 121 HB 0.03 0.11 -0.04 -0.04 2.12 2.17 3bh6A1 VAL 121 HG13 0.06 -0.02 0.01 -0.04 0.97 0.98 3bh6A1 VAL 121 HG23 -0.01 -0.04 -0.19 -0.04 0.95 0.67 3bh6A1 LEU 122 H 0.07 0.71 0.32 -0.55 8.37 8.92 3bh6A1 LEU 122 HA -0.49 0.15 0.98 -0.75 4.35 4.24 3bh6A1 LEU 122 HB2 -0.09 0.05 -0.06 -0.04 1.64 1.49 3bh6A1 LEU 122 HB3 -0.06 -0.01 0.10 -0.04 1.64 1.62 3bh6A1 LEU 122 HG -0.69 -0.08 -0.49 -0.04 1.64 0.34 3bh6A1 LEU 122 HD13 -0.68 0.04 -0.12 -0.04 0.93 0.12 3bh6A1 LEU 122 HD23 -0.43 -0.00 -0.18 -0.04 0.89 0.23 3bh6A1 ILE 123 H -0.21 0.86 0.37 -0.55 8.25 8.72 3bh6A1 ILE 123 HA 0.03 0.29 1.04 -0.75 4.18 4.78 3bh6A1 ILE 123 HB -0.03 -0.02 0.15 -0.04 1.89 1.94 3bh6A1 ILE 123 HG12 -0.05 -0.03 -0.09 -0.04 1.49 1.28 3bh6A1 ILE 123 HG13 0.02 0.05 -0.12 -0.04 1.21 1.11 3bh6A1 ILE 123 HG23 0.04 -0.04 -0.26 -0.04 0.93 0.64 3bh6A1 ILE 123 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.62 3bh6A1 PHE 124 H 0.12 0.69 0.24 -0.55 8.34 8.83 3bh6A1 PHE 124 HA -0.02 0.26 0.94 -0.75 4.62 5.05 3bh6A1 PHE 124 HB2 -0.01 0.02 0.03 -0.04 3.15 3.14 3bh6A1 PHE 124 HB3 -0.01 -0.12 -0.10 -0.04 3.06 2.79 3bh6A1 PHE 124 HD2 -0.01 0.14 -0.13 -0.04 7.28 7.25 3bh6A1 PHE 124 HE2 0.01 0.08 -0.13 -0.04 7.38 7.30 3bh6A1 PHE 124 HZ 0.03 0.04 -0.01 -0.04 7.32 7.33 3bh6A1 ALA 125 H 0.14 0.39 -0.06 -0.55 8.40 8.32 3bh6A1 ALA 125 HA 0.08 0.10 0.74 -0.75 4.34 4.51 3bh6A1 ALA 125 HB3 0.05 -0.00 0.05 -0.04 1.41 1.47 3bh6A1 ASN 126 H 0.08 0.58 0.27 -0.55 8.53 8.92 3bh6A1 ASN 126 HA 0.01 0.14 0.47 -0.75 4.76 4.62 3bh6A1 ASN 126 HB2 -0.01 0.00 -0.05 -0.04 2.88 2.78 3bh6A1 ASN 126 HB3 0.02 0.24 0.09 -0.04 2.79 3.09 3bh6A1 ASN 126 HD21 -0.05 -0.16 0.06 -0.04 7.03 6.84 3bh6A1 ASN 126 HD22 -0.02 0.56 0.10 -0.04 7.74 8.35 3bh6A1 LYS 127 H -0.02 -0.05 0.32 -0.55 8.42 8.13 3bh6A1 LYS 127 HA -0.01 -0.12 0.45 -0.75 4.32 3.89 3bh6A1 LYS 127 HB2 0.03 0.07 0.34 -0.04 1.87 2.27 3bh6A1 LYS 127 HB3 0.01 0.00 0.21 -0.04 1.79 1.97 3bh6A1 LYS 127 HG2 -0.01 -0.08 0.00 -0.04 1.46 1.34 3bh6A1 LYS 127 HG3 0.01 0.06 -0.35 -0.04 1.46 1.14 3bh6A1 LYS 127 HD2 0.02 -0.09 -0.03 -0.04 1.69 1.55 3bh6A1 LYS 127 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 3bh6A1 LYS 127 HE2 -0.01 -0.09 -0.11 -0.04 2.99 2.75 3bh6A1 LYS 127 HE3 0.01 0.14 -0.10 -0.04 2.99 3.00 3bh6A1 GLN 128 H 0.01 0.40 0.20 -0.55 8.47 8.53 3bh6A1 GLN 128 HA 0.03 0.19 0.37 -0.75 4.36 4.19 3bh6A1 GLN 128 HB2 0.02 -0.04 -0.06 -0.04 2.15 2.03 3bh6A1 GLN 128 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 3bh6A1 GLN 128 HG2 0.04 0.02 -0.20 -0.04 2.40 2.22 3bh6A1 GLN 128 HG3 0.04 -0.09 0.05 -0.04 2.39 2.35 3bh6A1 GLN 128 HE21 0.05 0.03 -0.12 -0.04 6.97 6.89 3bh6A1 GLN 128 HE22 0.06 0.02 -0.08 -0.04 7.69 7.64 3bh6A1 ASP 129 H 0.00 -0.13 -0.22 -0.55 8.40 7.50 3bh6A1 ASP 129 HA 0.00 0.14 0.46 -0.75 4.63 4.48 3bh6A1 ASP 129 HB2 -0.00 0.09 0.10 -0.04 2.71 2.85 3bh6A1 ASP 129 HB3 -0.01 -0.09 0.10 -0.04 2.70 2.66 3bh6A1 LEU 130 H 0.01 0.23 -0.69 -0.55 8.37 7.38 3bh6A1 LEU 130 HA 0.00 0.17 0.59 -0.75 4.35 4.36 3bh6A1 LEU 130 HB2 0.01 0.26 0.08 -0.04 1.64 1.96 3bh6A1 LEU 130 HB3 0.01 -0.16 0.08 -0.04 1.64 1.52 3bh6A1 LEU 130 HG 0.00 -0.09 -0.03 -0.04 1.64 1.48 3bh6A1 LEU 130 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 3bh6A1 LEU 130 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 3bh6A1 LEU 131 H 0.00 0.06 0.17 -0.55 8.37 8.06 3bh6A1 LEU 131 HA 0.01 0.24 0.22 -0.75 4.35 4.07 3bh6A1 LEU 131 HB2 0.00 0.07 0.05 -0.04 1.64 1.73 3bh6A1 LEU 131 HB3 0.00 0.01 0.13 -0.04 1.64 1.74 3bh6A1 LEU 131 HG 0.00 -0.29 0.12 -0.04 1.64 1.43 3bh6A1 LEU 131 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 3bh6A1 LEU 131 HD23 -0.00 0.01 0.07 -0.04 0.89 0.93 3bh6A1 THR 132 H 0.00 0.04 0.13 -0.55 8.28 7.90 3bh6A1 THR 132 HA 0.01 0.14 0.54 -0.75 4.39 4.33 3bh6A1 THR 132 HB -0.02 0.01 0.17 -0.04 4.32 4.44 3bh6A1 THR 132 HG23 -0.01 -0.01 0.12 -0.04 1.22 1.27 3bh6A1 ALA 133 H 0.02 0.23 -1.32 -0.55 8.40 6.79 3bh6A1 ALA 133 HA 0.06 -0.01 -0.06 -0.75 4.34 3.57 3bh6A1 ALA 133 HB3 0.04 0.02 -0.14 -0.04 1.41 1.29 3bh6A1 ALA 134 H 0.15 0.42 0.21 -0.55 8.40 8.64 3bh6A1 ALA 134 HA 0.09 0.12 0.60 -0.75 4.34 4.40 3bh6A1 ALA 134 HB3 0.26 -0.01 0.13 -0.04 1.41 1.74 3bh6A1 PRO 135 HA 0.04 0.10 0.30 -0.51 4.44 4.38 3bh6A1 PRO 135 HB2 0.03 -0.16 0.07 -0.04 2.28 2.18 3bh6A1 PRO 135 HB3 0.03 0.14 0.14 -0.04 2.02 2.30 3bh6A1 PRO 135 HG2 0.04 -0.17 0.11 -0.04 2.03 1.97 3bh6A1 PRO 135 HG3 0.04 0.13 0.11 -0.04 2.03 2.27 3bh6A1 PRO 135 HD2 0.07 0.06 0.24 -0.04 3.68 4.01 3bh6A1 PRO 135 HD3 0.05 0.34 0.28 -0.04 3.65 4.28 3bh6A1 ALA 136 H 0.03 0.18 0.17 -0.55 8.40 8.23 3bh6A1 ALA 136 HA 0.01 0.07 0.40 -0.75 4.34 4.07 3bh6A1 ALA 136 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 3bh6A1 SER 137 H 0.03 0.07 -0.21 -0.55 8.46 7.80 3bh6A1 SER 137 HA 0.06 0.09 0.42 -0.75 4.49 4.31 3bh6A1 SER 137 HB2 0.03 -0.06 0.05 -0.04 3.95 3.94 3bh6A1 SER 137 HB3 0.04 0.08 -0.03 -0.04 3.93 3.97 3bh6A1 GLU 138 H 0.03 0.19 -0.20 -0.55 8.60 8.07 3bh6A1 GLU 138 HA 0.02 0.07 0.27 -0.75 4.29 3.90 3bh6A1 GLU 138 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 3bh6A1 GLU 138 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 3bh6A1 GLU 138 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.26 3bh6A1 GLU 138 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 3bh6A1 ILE 139 H -0.04 0.39 -0.17 -0.55 8.25 7.87 3bh6A1 ILE 139 HA -0.29 0.06 0.34 -0.75 4.18 3.53 3bh6A1 ILE 139 HB -0.11 0.01 -0.00 -0.04 1.89 1.75 3bh6A1 ILE 139 HG12 -0.42 -0.03 -0.05 -0.04 1.49 0.94 3bh6A1 ILE 139 HG13 -0.07 0.17 -0.11 -0.04 1.21 1.16 3bh6A1 ILE 139 HG23 -0.34 -0.01 -0.14 -0.04 0.93 0.40 3bh6A1 ILE 139 HD13 -0.00 0.00 -0.09 -0.04 0.88 0.75 3bh6A1 ALA 140 H -0.03 0.51 -0.21 -0.55 8.40 8.13 3bh6A1 ALA 140 HA -0.13 0.03 0.26 -0.75 4.34 3.74 3bh6A1 ALA 140 HB3 0.03 0.04 0.10 -0.04 1.41 1.55 3bh6A1 GLU 141 H 0.09 0.40 -0.04 -0.55 8.60 8.50 3bh6A1 GLU 141 HA 0.13 -0.06 0.59 -0.75 4.29 4.20 3bh6A1 GLU 141 HB2 0.09 0.02 0.10 -0.04 2.09 2.26 3bh6A1 GLU 141 HB3 0.32 -0.01 0.07 -0.04 1.99 2.34 3bh6A1 GLU 141 HG2 0.06 -0.02 0.01 -0.04 2.34 2.36 3bh6A1 GLU 141 HG3 0.07 0.14 0.10 -0.04 2.34 2.60 3bh6A1 GLY 142 H -0.03 0.34 -0.40 -0.55 8.43 7.79 3bh6A1 GLY 142 HA2 -0.02 0.01 0.56 -0.51 4.01 4.05 3bh6A1 GLY 142 HA3 -0.07 0.05 0.34 -0.51 4.01 3.82 3bh6A1 LEU 143 H -0.12 0.43 -0.37 -0.55 8.37 7.77 3bh6A1 LEU 143 HA -0.09 0.15 0.77 -0.75 4.35 4.43 3bh6A1 LEU 143 HB2 -0.21 0.04 0.04 -0.04 1.64 1.47 3bh6A1 LEU 143 HB3 -0.16 -0.01 0.13 -0.04 1.64 1.56 3bh6A1 LEU 143 HG -0.19 0.19 -0.05 -0.04 1.64 1.55 3bh6A1 LEU 143 HD13 -0.13 -0.03 -0.08 -0.04 0.93 0.66 3bh6A1 LEU 143 HD23 -0.13 -0.04 -0.23 -0.04 0.89 0.44 3bh6A1 ASN 144 H -0.05 0.30 -0.66 -0.55 8.53 7.57 3bh6A1 ASN 144 HA 0.03 -0.07 0.40 -0.75 4.76 4.37 3bh6A1 ASN 144 HB2 -0.07 0.08 -0.23 -0.04 2.88 2.63 3bh6A1 ASN 144 HB3 -0.02 -0.07 0.12 -0.04 2.79 2.78 3bh6A1 ASN 144 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 3bh6A1 ASN 144 HD22 -0.04 -0.02 -0.24 -0.04 7.74 7.40 3bh6A1 LEU 145 H -0.31 0.48 -0.20 -0.55 8.37 7.79 3bh6A1 LEU 145 HA -0.58 0.16 0.30 -0.75 4.35 3.48 3bh6A1 LEU 145 HB2 -0.95 -0.10 -0.09 -0.04 1.64 0.46 3bh6A1 LEU 145 HB3 -1.88 -0.00 -0.02 -0.04 1.64 -0.30 3bh6A1 LEU 145 HG -0.37 0.29 0.05 -0.04 1.64 1.56 3bh6A1 LEU 145 HD13 -0.36 -0.05 -0.08 -0.04 0.93 0.41 3bh6A1 LEU 145 HD23 -0.44 0.04 -0.06 -0.04 0.89 0.38 3bh6A1 HIS 146 H -0.18 0.03 -0.49 -0.55 8.41 7.21 3bh6A1 HIS 146 HA 0.28 0.12 0.39 -0.75 4.63 4.66 3bh6A1 HIS 146 HB2 0.03 0.02 -0.06 -0.04 3.26 3.21 3bh6A1 HIS 146 HB3 0.13 0.04 0.09 -0.04 3.20 3.42 3bh6A1 HIS 146 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.85 3bh6A1 HIS 146 HE1 0.15 -0.00 -0.03 -0.04 7.75 7.82 3bh6A1 THR 147 H -0.12 0.39 -0.61 -0.55 8.28 7.40 3bh6A1 THR 147 HA 0.02 0.16 0.75 -0.75 4.39 4.57 3bh6A1 THR 147 HB -0.03 -0.05 0.14 -0.04 4.32 4.34 3bh6A1 THR 147 HG23 0.01 -0.04 -0.09 -0.04 1.22 1.06 3bh6A1 ILE 148 H -0.23 0.42 -0.26 -0.55 8.25 7.64 3bh6A1 ILE 148 HA -0.11 0.04 0.80 -0.75 4.18 4.15 3bh6A1 ILE 148 HB -0.66 0.09 0.18 -0.04 1.89 1.46 3bh6A1 ILE 148 HG12 -0.31 -0.01 -0.00 -0.04 1.49 1.12 3bh6A1 ILE 148 HG13 -0.49 -0.02 0.03 -0.04 1.21 0.70 3bh6A1 ILE 148 HG23 -0.06 -0.00 -0.12 -0.04 0.93 0.71 3bh6A1 ILE 148 HD13 -0.85 -0.01 -0.00 -0.04 0.88 -0.02 3bh6A1 ARG 149 H 0.00 0.13 0.12 -0.55 8.46 8.16 3bh6A1 ARG 149 HA 0.11 0.25 0.72 -0.75 4.34 4.67 3bh6A1 ARG 149 HB2 0.03 -0.01 -0.01 -0.04 1.90 1.87 3bh6A1 ARG 149 HB3 0.05 -0.01 0.14 -0.04 1.80 1.94 3bh6A1 ARG 149 HG2 0.04 -0.04 -0.63 -0.04 1.67 1.01 3bh6A1 ARG 149 HG3 0.04 -0.04 -0.10 -0.04 1.67 1.53 3bh6A1 ARG 149 HD2 0.07 -0.07 -0.01 -0.04 3.22 3.16 3bh6A1 ARG 149 HD3 0.12 0.15 -0.03 -0.04 3.22 3.42 3bh6A1 ASP 150 H 0.02 0.04 0.11 -0.55 8.40 8.02 3bh6A1 ASP 150 HA 0.02 0.11 0.57 -0.75 4.63 4.57 3bh6A1 ASP 150 HB2 -0.01 -0.05 0.13 -0.04 2.71 2.74 3bh6A1 ASP 150 HB3 -0.01 0.06 0.04 -0.04 2.70 2.75 3bh6A1 ARG 151 H 0.10 0.19 -0.39 -0.55 8.46 7.80 3bh6A1 ARG 151 HA 0.06 0.14 0.59 -0.75 4.34 4.38 3bh6A1 ARG 151 HB2 0.08 0.15 -0.28 -0.04 1.90 1.81 3bh6A1 ARG 151 HB3 0.04 0.01 -0.46 -0.04 1.80 1.34 3bh6A1 ARG 151 HG2 0.03 -0.16 -0.25 -0.04 1.67 1.24 3bh6A1 ARG 151 HG3 0.13 -0.07 -0.33 -0.04 1.67 1.36 3bh6A1 ARG 151 HD2 0.01 -0.15 -0.12 -0.04 3.22 2.92 3bh6A1 ARG 151 HD3 0.11 0.07 -0.08 -0.04 3.22 3.27 3bh6A1 VAL 152 H 0.10 0.22 0.08 -0.55 8.24 8.09 3bh6A1 VAL 152 HA 0.17 0.09 0.70 -0.75 4.13 4.33 3bh6A1 VAL 152 HB 0.06 0.06 0.13 -0.04 2.12 2.33 3bh6A1 VAL 152 HG13 0.24 -0.00 -0.07 -0.04 0.97 1.10 3bh6A1 VAL 152 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 3bh6A1 TRP 153 H 0.01 0.23 0.24 -0.55 7.97 7.91 3bh6A1 TRP 153 HA 0.06 0.44 0.89 -0.75 4.62 5.26 3bh6A1 TRP 153 HB2 -0.12 -0.05 0.07 -0.04 3.23 3.09 3bh6A1 TRP 153 HB3 -0.02 0.06 -0.31 -0.04 3.23 2.92 3bh6A1 TRP 153 HD1 -0.00 0.17 -0.03 -0.04 7.22 7.32 3bh6A1 TRP 153 HE1 -0.03 0.10 0.06 -0.04 10.20 10.29 3bh6A1 TRP 153 HE3 -0.24 0.00 -0.34 -0.04 7.59 6.97 3bh6A1 TRP 153 HZ2 -0.16 -0.02 -0.15 -0.04 7.44 7.07 3bh6A1 TRP 153 HZ3 -0.23 -0.11 -0.14 -0.04 7.13 6.60 3bh6A1 TRP 153 HH2 -0.41 -0.09 -0.14 -0.04 7.19 6.51 3bh6A1 GLN 154 H -0.25 0.44 0.35 -0.55 8.47 8.46 3bh6A1 GLN 154 HA -0.75 0.08 0.67 -0.75 4.36 3.60 3bh6A1 GLN 154 HB2 -1.54 0.13 -0.15 -0.04 2.15 0.55 3bh6A1 GLN 154 HB3 -2.41 -0.02 -0.04 -0.04 2.02 -0.49 3bh6A1 GLN 154 HG2 -1.11 -0.01 -0.09 -0.04 2.40 1.15 3bh6A1 GLN 154 HG3 -0.66 -0.02 -0.35 -0.04 2.39 1.32 3bh6A1 GLN 154 HE21 -0.17 -0.03 0.04 -0.04 6.97 6.77 3bh6A1 GLN 154 HE22 -0.22 -0.01 -0.01 -0.04 7.69 7.41 3bh6A1 ILE 155 H -0.24 0.20 0.16 -0.55 8.25 7.82 3bh6A1 ILE 155 HA -0.13 0.32 1.02 -0.75 4.18 4.63 3bh6A1 ILE 155 HB 0.15 0.04 -0.01 -0.04 1.89 2.03 3bh6A1 ILE 155 HG12 -0.00 -0.12 -0.15 -0.04 1.49 1.17 3bh6A1 ILE 155 HG13 -0.01 0.06 -0.06 -0.04 1.21 1.16 3bh6A1 ILE 155 HG23 0.03 -0.00 0.03 -0.04 0.93 0.95 3bh6A1 ILE 155 HD13 -0.02 0.03 -0.06 -0.04 0.88 0.80 3bh6A1 GLN 156 H -0.17 0.77 0.29 -0.55 8.47 8.82 3bh6A1 GLN 156 HA -0.05 0.16 0.94 -0.75 4.36 4.65 3bh6A1 GLN 156 HB2 -0.36 0.05 -0.02 -0.04 2.15 1.78 3bh6A1 GLN 156 HB3 0.14 -0.06 -0.00 -0.04 2.02 2.06 3bh6A1 GLN 156 HG2 -0.10 0.07 -0.20 -0.04 2.40 2.12 3bh6A1 GLN 156 HG3 0.10 -0.06 -0.15 -0.04 2.39 2.24 3bh6A1 GLN 156 HE21 0.06 -0.11 0.09 -0.04 6.97 6.97 3bh6A1 GLN 156 HE22 0.13 0.17 -0.18 -0.04 7.69 7.77 3bh6A1 SER 157 H 0.03 0.15 0.09 -0.55 8.46 8.18 3bh6A1 SER 157 HA 0.08 0.15 0.76 -0.75 4.49 4.73 3bh6A1 SER 157 HB2 0.04 0.01 0.15 -0.04 3.95 4.11 3bh6A1 SER 157 HB3 0.04 0.04 0.04 -0.04 3.93 4.01 3bh6A1 CYS 158 H 0.07 0.70 0.34 -0.55 8.50 9.07 3bh6A1 CYS 158 HA 0.02 0.21 0.60 -0.75 4.58 4.66 3bh6A1 CYS 158 HB2 -0.13 -0.04 -0.22 -0.04 2.97 2.54 3bh6A1 CYS 158 HB3 0.14 0.19 -0.55 -0.04 2.97 2.70 3bh6A1 SER 159 H -0.06 0.71 0.13 -0.55 8.46 8.70 3bh6A1 SER 159 HA -0.04 -0.17 0.86 -0.75 4.49 4.38 3bh6A1 SER 159 HB2 -0.01 -0.05 0.11 -0.04 3.95 3.96 3bh6A1 SER 159 HB3 -0.02 0.12 0.18 -0.04 3.93 4.17 3bh6A1 ALA 160 H -0.09 0.14 0.10 -0.55 8.40 8.01 3bh6A1 ALA 160 HA -0.12 0.18 0.49 -0.75 4.34 4.14 3bh6A1 ALA 160 HB3 -0.11 0.04 -0.07 -0.04 1.41 1.23 3bh6A1 LEU 161 H -0.04 -0.12 -0.26 -0.55 8.37 7.40 3bh6A1 LEU 161 HA -0.03 0.17 0.41 -0.75 4.35 4.15 3bh6A1 LEU 161 HB2 -0.03 -0.09 0.10 -0.04 1.64 1.58 3bh6A1 LEU 161 HB3 -0.02 -0.07 0.09 -0.04 1.64 1.59 3bh6A1 LEU 161 HG -0.02 0.00 -0.01 -0.04 1.64 1.57 3bh6A1 LEU 161 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 3bh6A1 LEU 161 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.81 3bh6A1 THR 162 H -0.03 -0.07 -0.04 -0.55 8.28 7.59 3bh6A1 THR 162 HA -0.02 0.24 0.53 -0.75 4.39 4.38 3bh6A1 THR 162 HB -0.01 0.10 0.12 -0.04 4.32 4.48 3bh6A1 THR 162 HG23 -0.01 0.00 0.02 -0.04 1.22 1.18 3bh6A1 GLY 163 H -0.04 0.23 -0.30 -0.55 8.43 7.77 3bh6A1 GLY 163 HA2 -0.05 0.02 0.28 -0.51 4.01 3.75 3bh6A1 GLY 163 HA3 -0.02 0.20 0.56 -0.51 4.01 4.24 3bh6A1 GLU 164 H -0.02 0.00 -0.27 -0.55 8.60 7.77 3bh6A1 GLU 164 HA 0.00 0.10 0.46 -0.75 4.29 4.10 3bh6A1 GLU 164 HB2 -0.00 0.09 0.03 -0.04 2.09 2.17 3bh6A1 GLU 164 HB3 -0.00 -0.11 0.08 -0.04 1.99 1.91 3bh6A1 GLU 164 HG2 0.01 0.01 -0.16 -0.04 2.34 2.16 3bh6A1 GLU 164 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 3bh6A1 GLY 165 H 0.02 0.19 0.21 -0.55 8.43 8.30 3bh6A1 GLY 165 HA2 0.06 0.03 0.36 -0.51 4.01 3.95 3bh6A1 GLY 165 HA3 0.05 0.27 0.61 -0.51 4.01 4.43 3bh6A1 VAL 166 H -0.00 0.33 -0.52 -0.55 8.24 7.50 3bh6A1 VAL 166 HA -0.01 0.09 0.31 -0.75 4.13 3.76 3bh6A1 VAL 166 HB -0.02 0.15 0.10 -0.04 2.12 2.31 3bh6A1 VAL 166 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.73 3bh6A1 VAL 166 HG23 -0.18 -0.01 -0.23 -0.04 0.95 0.48 3bh6A1 GLN 167 H 0.05 0.18 0.01 -0.55 8.47 8.16 3bh6A1 GLN 167 HA 0.09 0.11 0.32 -0.75 4.36 4.12 3bh6A1 GLN 167 HB2 0.04 0.07 0.12 -0.04 2.15 2.35 3bh6A1 GLN 167 HB3 0.05 -0.03 0.04 -0.04 2.02 2.03 3bh6A1 GLN 167 HG2 0.04 0.05 0.01 -0.04 2.40 2.46 3bh6A1 GLN 167 HG3 0.06 0.01 -0.09 -0.04 2.39 2.32 3bh6A1 GLN 167 HE21 0.08 0.05 -0.04 -0.04 6.97 7.02 3bh6A1 GLN 167 HE22 0.08 -0.08 0.04 -0.04 7.69 7.69 3bh6A1 ASP 168 H 0.09 0.01 -0.47 -0.55 8.40 7.49 3bh6A1 ASP 168 HA 0.09 0.06 0.33 -0.75 4.63 4.36 3bh6A1 ASP 168 HB2 0.09 0.16 0.03 -0.04 2.71 2.95 3bh6A1 ASP 168 HB3 0.06 0.05 -0.02 -0.04 2.70 2.75 3bh6A1 GLY 169 H 0.23 0.38 -0.34 -0.55 8.43 8.15 3bh6A1 GLY 169 HA2 -0.03 0.06 0.45 -0.51 4.01 3.98 3bh6A1 GLY 169 HA3 0.08 0.05 0.24 -0.51 4.01 3.86 3bh6A1 MET 170 H 0.21 0.45 -0.06 -0.55 8.47 8.53 3bh6A1 MET 170 HA 0.14 0.04 0.31 -0.75 4.52 4.26 3bh6A1 MET 170 HB2 0.12 0.05 0.07 -0.04 2.15 2.35 3bh6A1 MET 170 HB3 0.10 0.00 -0.02 -0.04 2.03 2.07 3bh6A1 MET 170 HG2 0.22 0.13 -0.06 -0.04 2.63 2.88 3bh6A1 MET 170 HG3 0.12 0.01 -0.10 -0.04 2.56 2.54 3bh6A1 MET 170 HE3 0.10 0.01 -0.12 -0.04 2.10 2.05 3bh6A1 ASN 171 H 0.12 0.62 -0.18 -0.55 8.53 8.54 3bh6A1 ASN 171 HA 0.08 0.02 0.42 -0.75 4.76 4.53 3bh6A1 ASN 171 HB2 0.11 0.10 0.06 -0.04 2.88 3.10 3bh6A1 ASN 171 HB3 0.08 -0.00 -0.05 -0.04 2.79 2.77 3bh6A1 ASN 171 HD21 0.05 -0.06 -0.10 -0.04 7.03 6.89 3bh6A1 ASN 171 HD22 0.06 -0.00 -0.07 -0.04 7.74 7.69 3bh6A1 TRP 172 H 0.26 0.35 -0.33 -0.55 7.97 7.70 3bh6A1 TRP 172 HA -0.04 0.03 0.48 -0.75 4.62 4.33 3bh6A1 TRP 172 HB2 -0.06 -0.00 0.09 -0.04 3.23 3.21 3bh6A1 TRP 172 HB3 -0.08 0.17 0.07 -0.04 3.23 3.35 3bh6A1 TRP 172 HD1 -0.09 -0.03 -0.02 -0.04 7.22 7.04 3bh6A1 TRP 172 HE1 -0.16 0.02 -0.08 -0.04 10.20 9.94 3bh6A1 TRP 172 HE3 -0.09 0.04 -0.43 -0.04 7.59 7.06 3bh6A1 TRP 172 HZ2 -0.12 -0.03 -0.34 -0.04 7.44 6.91 3bh6A1 TRP 172 HZ3 -0.06 0.00 -0.44 -0.04 7.13 6.59 3bh6A1 TRP 172 HH2 -0.02 0.12 -0.39 -0.04 7.19 6.86 3bh6A1 VAL 173 H 0.23 0.34 -0.27 -0.55 8.24 7.99 3bh6A1 VAL 173 HA -0.03 0.08 0.27 -0.75 4.13 3.70 3bh6A1 VAL 173 HB 0.08 0.11 0.11 -0.04 2.12 2.39 3bh6A1 VAL 173 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.64 3bh6A1 VAL 173 HG23 0.21 0.02 -0.15 -0.04 0.95 0.99 3bh6A1 CYS 174 H -0.04 0.49 -0.18 -0.55 8.50 8.22 3bh6A1 CYS 174 HA -0.46 0.02 0.36 -0.75 4.58 3.75 3bh6A1 CYS 174 HB2 0.03 0.08 0.08 -0.04 2.97 3.12 3bh6A1 CYS 174 HB3 0.16 -0.00 -0.04 -0.04 2.97 3.04 3bh6A1 LYS 175 H -0.13 0.47 -0.21 -0.55 8.42 7.99 3bh6A1 LYS 175 HA -0.10 -0.03 0.37 -0.75 4.32 3.81 3bh6A1 LYS 175 HB2 -0.11 0.02 0.14 -0.04 1.87 1.88 3bh6A1 LYS 175 HB3 -0.41 0.16 0.12 -0.04 1.79 1.61 3bh6A1 LYS 175 HG2 -0.23 0.04 -0.09 -0.04 1.46 1.14 3bh6A1 LYS 175 HG3 -0.10 -0.06 0.05 -0.04 1.46 1.31 3bh6A1 LYS 175 HD2 -0.05 -0.05 -0.02 -0.04 1.69 1.53 3bh6A1 LYS 175 HD3 -0.22 0.02 -0.02 -0.04 1.68 1.42 3bh6A1 LYS 175 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 3bh6A1 LYS 175 HE3 -0.10 0.03 -0.02 -0.04 2.99 2.86 3bh6A1 ASN 176 H -0.48 0.31 -0.65 -0.55 8.53 7.17 3bh6A1 ASN 176 HA -0.33 0.14 0.69 -0.75 4.76 4.52 3bh6A1 ASN 176 HB2 -0.97 0.05 0.01 -0.04 2.88 1.93 3bh6A1 ASN 176 HB3 -0.52 -0.02 0.13 -0.04 2.79 2.34 3bh6A1 ASN 176 HD21 -1.34 -0.15 -0.08 -0.04 7.03 5.42 3bh6A1 ASN 176 HD22 -1.37 0.82 0.09 -0.04 7.74 7.23 3bh6A1 VAL 177 H -0.31 0.30 -0.31 -0.55 8.24 7.37 3bh6A1 VAL 177 HA -0.20 0.15 0.59 -0.75 4.13 3.92 3bh6A1 VAL 177 HB -0.59 0.09 0.07 -0.04 2.12 1.64 3bh6A1 VAL 177 HG13 -0.18 -0.02 -0.00 -0.04 0.97 0.73 3bh6A1 VAL 177 HG23 -0.45 0.05 -0.08 -0.04 0.95 0.43