============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 11 0.900 5.678 -3.965 15.260 -99.200 -91.000 HIS 22 0.900 -10.545 11.557 8.173 -99.200 -91.000 HIS 30 0.900 -13.482 8.816 -3.979 -99.200 -91.000 PHE 35 1.000 -8.055 0.389 -5.963 -99.200 -91.000 PHE 41 1.000 9.365 2.213 2.779 -99.200 -91.000 HIS 74 0.900 14.827 -0.650 -10.886 -99.200 -91.000 TYR 75 0.840 11.506 3.820 -10.530 -99.200 -91.000 TYR 86 0.840 16.065 3.422 1.665 -99.200 -91.000 TYR 90 0.840 -0.867 0.815 -6.966 -99.200 -91.000 TRP 92 1.040 -2.757 0.747 -12.372 -99.200 -91.000 TRP6 92 1.020 -4.665 -0.513 -13.079 -99.200 -91.000 HIS 124 0.900 -12.385 1.757 9.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a9vA1 SER 1 HA 0.02 -0.10 0.22 -0.75 4.49 3.88 1a9vA1 SER 1 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 1a9vA1 SER 1 HB3 0.01 -0.02 0.07 -0.04 3.93 3.94 1a9vA1 GLN 2 H 0.03 -0.03 0.06 -0.55 8.47 7.98 1a9vA1 GLN 2 HA 0.04 -0.10 0.37 -0.75 4.36 3.91 1a9vA1 GLN 2 HB2 0.03 0.08 -0.73 -0.04 2.15 1.48 1a9vA1 GLN 2 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 1a9vA1 GLN 2 HG2 0.03 0.01 0.02 -0.04 2.40 2.41 1a9vA1 GLN 2 HG3 0.03 -0.08 0.14 -0.04 2.39 2.44 1a9vA1 GLN 2 HE21 0.02 0.06 0.02 -0.04 6.97 7.03 1a9vA1 GLN 2 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 1a9vA1 VAL 3 H 0.04 0.16 0.14 -0.55 8.24 8.03 1a9vA1 VAL 3 HA 0.08 0.21 -0.07 -0.75 4.13 3.58 1a9vA1 VAL 3 HB 0.04 -0.17 -0.48 -0.04 2.12 1.47 1a9vA1 VAL 3 HG13 0.06 0.17 -0.35 -0.04 0.97 0.80 1a9vA1 VAL 3 HG23 0.03 0.03 -0.23 -0.04 0.95 0.74 1a9vA1 ASP 4 H 0.07 0.18 0.10 -0.55 8.40 8.19 1a9vA1 ASP 4 HA 0.04 0.03 0.70 -0.75 4.63 4.65 1a9vA1 ASP 4 HB2 0.07 -0.07 -0.04 -0.04 2.71 2.62 1a9vA1 ASP 4 HB3 0.11 0.36 0.12 -0.04 2.70 3.24 1a9vA1 VAL 5 H 0.01 -0.04 0.18 -0.55 8.24 7.85 1a9vA1 VAL 5 HA -0.01 0.09 0.79 -0.75 4.13 4.24 1a9vA1 VAL 5 HB 0.02 0.02 -1.01 -0.04 2.12 1.12 1a9vA1 VAL 5 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.85 1a9vA1 VAL 5 HG23 0.01 0.08 -0.03 -0.04 0.95 0.97 1a9vA1 LYS 6 H -0.00 -0.01 0.17 -0.55 8.42 8.02 1a9vA1 LYS 6 HA -0.02 -0.11 0.48 -0.75 4.32 3.92 1a9vA1 LYS 6 HB2 -0.04 0.27 0.45 -0.04 1.87 2.50 1a9vA1 LYS 6 HB3 -0.04 0.01 0.10 -0.04 1.79 1.82 1a9vA1 LYS 6 HG2 -0.02 -0.25 -0.85 -0.04 1.46 0.29 1a9vA1 LYS 6 HG3 -0.04 0.03 -0.16 -0.04 1.46 1.24 1a9vA1 LYS 6 HD2 -0.02 0.04 -0.00 -0.04 1.69 1.67 1a9vA1 LYS 6 HD3 -0.01 -0.06 0.07 -0.04 1.68 1.64 1a9vA1 LYS 6 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 1a9vA1 LYS 6 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1a9vA1 ASP 7 H -0.06 0.10 0.21 -0.55 8.40 8.10 1a9vA1 ASP 7 HA -0.07 0.29 0.77 -0.75 4.63 4.87 1a9vA1 ASP 7 HB2 -0.08 0.04 0.11 -0.04 2.71 2.75 1a9vA1 ASP 7 HB3 -0.16 0.05 0.17 -0.04 2.70 2.71 1a9vA1 CYS 8 H -0.10 0.32 0.15 -0.55 8.50 8.32 1a9vA1 CYS 8 HA -0.09 0.22 0.73 -0.75 4.58 4.69 1a9vA1 CYS 8 HB2 -0.07 0.03 0.05 -0.04 2.97 2.95 1a9vA1 CYS 8 HB3 -0.07 0.08 -0.25 -0.04 2.97 2.69 1a9vA1 ALA 9 H -0.13 -0.08 0.01 -0.55 8.40 7.65 1a9vA1 ALA 9 HA -0.06 0.32 0.92 -0.75 4.34 4.76 1a9vA1 ALA 9 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 1a9vA1 ASN 10 H -0.08 -0.02 0.06 -0.55 8.53 7.94 1a9vA1 ASN 10 HA 0.01 0.20 0.53 -0.75 4.76 4.75 1a9vA1 ASN 10 HB2 0.04 0.21 -0.04 -0.04 2.88 3.04 1a9vA1 ASN 10 HB3 0.02 -0.07 -0.11 -0.04 2.79 2.58 1a9vA1 ASN 10 HD21 0.11 0.02 -0.07 -0.04 7.03 7.05 1a9vA1 ASN 10 HD22 0.33 -0.01 -0.11 -0.04 7.74 7.91 1a9vA1 HIS 11 H -0.53 0.12 0.03 -0.55 8.41 7.49 1a9vA1 HIS 11 HA 0.01 -0.02 0.35 -0.75 4.63 4.22 1a9vA1 HIS 11 HB2 0.01 0.16 -0.06 -0.04 3.26 3.33 1a9vA1 HIS 11 HB3 0.01 0.04 0.18 -0.04 3.20 3.38 1a9vA1 HIS 11 HD2 0.00 0.02 0.04 -0.04 6.97 6.98 1a9vA1 HIS 11 HE1 -0.00 0.06 -0.05 -0.04 7.75 7.71 1a9vA1 GLU 12 H 0.02 -0.26 -0.81 -0.55 8.60 7.00 1a9vA1 GLU 12 HA 0.08 0.21 0.74 -0.75 4.29 4.57 1a9vA1 GLU 12 HB2 0.03 -0.16 0.04 -0.04 2.09 1.96 1a9vA1 GLU 12 HB3 0.04 0.14 0.22 -0.04 1.99 2.36 1a9vA1 GLU 12 HG2 0.07 0.02 0.10 -0.04 2.34 2.48 1a9vA1 GLU 12 HG3 0.06 0.05 0.08 -0.04 2.34 2.50 1a9vA1 ILE 13 H 0.06 -0.01 -0.58 -0.55 8.25 7.17 1a9vA1 ILE 13 HA 0.19 0.20 0.94 -0.75 4.18 4.76 1a9vA1 ILE 13 HB 0.03 -0.19 -0.06 -0.04 1.89 1.63 1a9vA1 ILE 13 HG12 0.22 0.17 -0.01 -0.04 1.49 1.83 1a9vA1 ILE 13 HG13 0.04 -0.09 -0.13 -0.04 1.21 0.99 1a9vA1 ILE 13 HG23 0.05 0.01 -0.23 -0.04 0.93 0.72 1a9vA1 ILE 13 HD13 0.03 0.02 -0.28 -0.04 0.88 0.61 1a9vA1 LYS 14 H 0.10 0.15 0.19 -0.55 8.42 8.31 1a9vA1 LYS 14 HA 0.04 0.09 0.56 -0.75 4.32 4.27 1a9vA1 LYS 14 HB2 0.02 -0.01 0.01 -0.04 1.87 1.84 1a9vA1 LYS 14 HB3 0.03 0.13 -0.09 -0.04 1.79 1.82 1a9vA1 LYS 14 HG2 0.06 -0.02 -0.39 -0.04 1.46 1.07 1a9vA1 LYS 14 HG3 0.02 -0.06 0.03 -0.04 1.46 1.41 1a9vA1 LYS 14 HD2 -0.07 -0.07 -0.25 -0.04 1.69 1.26 1a9vA1 LYS 14 HD3 -0.02 0.04 -0.12 -0.04 1.68 1.53 1a9vA1 LYS 14 HE2 0.00 0.11 -0.14 -0.04 2.99 2.92 1a9vA1 LYS 14 HE3 -0.02 -0.22 -0.20 -0.04 2.99 2.51 1a9vA1 LYS 15 H 0.06 0.45 0.34 -0.55 8.42 8.72 1a9vA1 LYS 15 HA 0.04 0.16 0.89 -0.75 4.32 4.65 1a9vA1 LYS 15 HB2 0.02 0.11 -0.15 -0.04 1.87 1.81 1a9vA1 LYS 15 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 1a9vA1 LYS 15 HG2 0.03 -0.02 -0.23 -0.04 1.46 1.19 1a9vA1 LYS 15 HG3 0.03 -0.04 0.03 -0.04 1.46 1.43 1a9vA1 LYS 15 HD2 0.02 0.04 -0.01 -0.04 1.69 1.69 1a9vA1 LYS 15 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1a9vA1 LYS 15 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.90 1a9vA1 LYS 15 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1a9vA1 VAL 16 H 0.04 0.21 0.10 -0.55 8.24 8.03 1a9vA1 VAL 16 HA 0.06 0.28 1.05 -0.75 4.13 4.77 1a9vA1 VAL 16 HB 0.03 0.07 -0.03 -0.04 2.12 2.15 1a9vA1 VAL 16 HG13 0.06 0.00 -0.17 -0.04 0.97 0.82 1a9vA1 VAL 16 HG23 0.03 -0.03 -0.19 -0.04 0.95 0.72 1a9vA1 LEU 17 H 0.05 0.65 0.28 -0.55 8.37 8.80 1a9vA1 LEU 17 HA 0.04 0.07 0.73 -0.75 4.35 4.44 1a9vA1 LEU 17 HB2 0.04 -0.00 0.14 -0.04 1.64 1.77 1a9vA1 LEU 17 HB3 0.04 0.03 0.01 -0.04 1.64 1.68 1a9vA1 LEU 17 HG 0.03 -0.10 -0.04 -0.04 1.64 1.49 1a9vA1 LEU 17 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 1a9vA1 LEU 17 HD23 0.04 0.03 0.00 -0.04 0.89 0.92 1a9vA1 VAL 18 H 0.04 0.25 0.19 -0.55 8.24 8.17 1a9vA1 VAL 18 HA 0.06 0.34 0.86 -0.75 4.13 4.64 1a9vA1 VAL 18 HB 0.03 -0.02 -0.09 -0.04 2.12 2.00 1a9vA1 VAL 18 HG13 0.06 0.01 -0.26 -0.04 0.97 0.73 1a9vA1 VAL 18 HG23 0.05 0.00 -0.35 -0.04 0.95 0.61 1a9vA1 PRO 19 HA -0.01 0.02 0.44 -0.51 4.44 4.38 1a9vA1 PRO 19 HB2 -0.06 0.07 0.10 -0.04 2.28 2.35 1a9vA1 PRO 19 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.07 1a9vA1 PRO 19 HG2 0.09 0.05 0.20 -0.04 2.03 2.33 1a9vA1 PRO 19 HG3 0.07 -0.05 0.14 -0.04 2.03 2.15 1a9vA1 PRO 19 HD2 0.09 0.05 0.22 -0.04 3.68 3.99 1a9vA1 PRO 19 HD3 0.07 0.25 0.28 -0.04 3.65 4.21 1a9vA1 GLY 20 H -0.04 0.19 0.13 -0.55 8.43 8.17 1a9vA1 GLY 20 HA2 -0.05 0.03 0.38 -0.51 4.01 3.86 1a9vA1 GLY 20 HA3 -0.01 0.08 0.55 -0.51 4.01 4.11 1a9vA1 CYS 21 H -0.03 0.13 0.08 -0.55 8.50 8.13 1a9vA1 CYS 21 HA -0.38 0.13 0.66 -0.75 4.58 4.24 1a9vA1 CYS 21 HB2 0.01 0.06 0.14 -0.04 2.97 3.13 1a9vA1 CYS 21 HB3 -0.06 -0.17 0.17 -0.04 2.97 2.87 1a9vA1 HIS 22 H -0.35 0.00 0.19 -0.55 8.41 7.71 1a9vA1 HIS 22 HA 0.02 0.20 0.70 -0.75 4.63 4.79 1a9vA1 HIS 22 HB2 0.00 0.08 0.13 -0.04 3.26 3.44 1a9vA1 HIS 22 HB3 0.00 0.06 -0.08 -0.04 3.20 3.13 1a9vA1 HIS 22 HD2 -0.01 -0.08 -0.12 -0.04 6.97 6.72 1a9vA1 HIS 22 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.70 1a9vA1 GLY 23 H 0.09 0.03 0.27 -0.55 8.43 8.27 1a9vA1 GLY 23 HA2 0.08 0.13 0.36 -0.51 4.01 4.07 1a9vA1 GLY 23 HA3 0.11 0.11 0.50 -0.51 4.01 4.23 1a9vA1 SER 24 H 0.06 0.22 0.17 -0.55 8.46 8.35 1a9vA1 SER 24 HA 0.07 0.05 0.47 -0.75 4.49 4.32 1a9vA1 SER 24 HB2 0.03 0.02 0.01 -0.04 3.95 3.97 1a9vA1 SER 24 HB3 0.04 0.02 0.15 -0.04 3.93 4.10 1a9vA1 GLU 25 H 0.06 -0.14 -0.63 -0.55 8.60 7.35 1a9vA1 GLU 25 HA -0.05 0.05 0.37 -0.75 4.29 3.91 1a9vA1 GLU 25 HB2 0.17 -0.17 0.00 -0.04 2.09 2.05 1a9vA1 GLU 25 HB3 0.03 0.17 0.03 -0.04 1.99 2.18 1a9vA1 GLU 25 HG2 0.08 0.07 0.07 -0.04 2.34 2.52 1a9vA1 GLU 25 HG3 0.03 -0.03 0.01 -0.04 2.34 2.32 1a9vA1 PRO 26 HA -0.51 0.08 0.69 -0.51 4.44 4.19 1a9vA1 PRO 26 HB2 -0.10 0.02 0.02 -0.04 2.28 2.18 1a9vA1 PRO 26 HB3 -0.19 0.05 0.04 -0.04 2.02 1.88 1a9vA1 PRO 26 HG2 -0.04 0.05 0.11 -0.04 2.03 2.10 1a9vA1 PRO 26 HG3 -0.09 0.07 0.07 -0.04 2.03 2.04 1a9vA1 PRO 26 HD2 -0.03 0.15 0.28 -0.04 3.68 4.03 1a9vA1 PRO 26 HD3 -0.03 0.05 0.27 -0.04 3.65 3.90 1a9vA1 CYS 27 H -0.15 0.18 0.09 -0.55 8.50 8.07 1a9vA1 CYS 27 HA -0.07 0.06 0.84 -0.75 4.58 4.66 1a9vA1 CYS 27 HB2 -0.11 0.19 -0.06 -0.04 2.97 2.94 1a9vA1 CYS 27 HB3 -0.25 -0.13 -0.22 -0.04 2.97 2.34 1a9vA1 ILE 28 H -0.01 0.10 0.06 -0.55 8.25 7.85 1a9vA1 ILE 28 HA 0.03 -0.11 0.48 -0.75 4.18 3.84 1a9vA1 ILE 28 HB 0.02 0.02 0.04 -0.04 1.89 1.94 1a9vA1 ILE 28 HG12 -0.00 -0.06 -0.04 -0.04 1.49 1.35 1a9vA1 ILE 28 HG13 0.01 0.05 0.00 -0.04 1.21 1.24 1a9vA1 ILE 28 HG23 0.03 0.10 0.17 -0.04 0.93 1.19 1a9vA1 ILE 28 HD13 0.02 0.04 -0.16 -0.04 0.88 0.73 1a9vA1 ILE 29 H 0.06 0.20 0.16 -0.55 8.25 8.11 1a9vA1 ILE 29 HA 0.12 0.24 0.97 -0.75 4.18 4.75 1a9vA1 ILE 29 HB 0.09 -0.01 -0.04 -0.04 1.89 1.89 1a9vA1 ILE 29 HG12 0.14 -0.02 -0.09 -0.04 1.49 1.47 1a9vA1 ILE 29 HG13 0.23 0.06 0.05 -0.04 1.21 1.52 1a9vA1 ILE 29 HG23 0.07 -0.06 0.04 -0.04 0.93 0.93 1a9vA1 ILE 29 HD13 0.14 0.02 -0.03 -0.04 0.88 0.97 1a9vA1 HIS 30 H 0.30 0.25 0.10 -0.55 8.41 8.51 1a9vA1 HIS 30 HA 0.01 -0.00 0.39 -0.75 4.63 4.27 1a9vA1 HIS 30 HB2 0.01 -0.05 0.19 -0.04 3.26 3.37 1a9vA1 HIS 30 HB3 0.01 -0.02 0.14 -0.04 3.20 3.28 1a9vA1 HIS 30 HD2 -0.00 -0.11 0.06 -0.04 6.97 6.88 1a9vA1 HIS 30 HE1 -0.02 0.05 0.07 -0.04 7.75 7.80 1a9vA1 ARG 31 H 0.03 0.23 -0.77 -0.55 8.46 7.40 1a9vA1 ARG 31 HA -0.06 -0.01 0.33 -0.75 4.34 3.84 1a9vA1 ARG 31 HB2 -0.13 0.13 -0.52 -0.04 1.90 1.34 1a9vA1 ARG 31 HB3 -0.12 -0.08 0.12 -0.04 1.80 1.67 1a9vA1 ARG 31 HG2 -0.04 -0.02 0.07 -0.04 1.67 1.64 1a9vA1 ARG 31 HG3 -0.02 0.03 0.02 -0.04 1.67 1.65 1a9vA1 ARG 31 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.08 1a9vA1 ARG 31 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.09 1a9vA1 GLY 32 H -0.11 0.55 0.31 -0.55 8.43 8.64 1a9vA1 GLY 32 HA2 -0.11 -0.27 0.62 -0.51 4.01 3.74 1a9vA1 GLY 32 HA3 -0.22 0.06 0.52 -0.51 4.01 3.86 1a9vA1 LYS 33 H -0.10 0.44 0.20 -0.55 8.42 8.40 1a9vA1 LYS 33 HA -0.13 0.35 1.15 -0.75 4.32 4.94 1a9vA1 LYS 33 HB2 -0.09 0.17 0.08 -0.04 1.87 1.99 1a9vA1 LYS 33 HB3 -0.21 -0.06 -0.06 -0.04 1.79 1.41 1a9vA1 LYS 33 HG2 -0.04 -0.06 -0.67 -0.04 1.46 0.66 1a9vA1 LYS 33 HG3 0.05 -0.14 -0.25 -0.04 1.46 1.07 1a9vA1 LYS 33 HD2 0.02 0.22 -0.07 -0.04 1.69 1.83 1a9vA1 LYS 33 HD3 0.04 -0.06 -0.39 -0.04 1.68 1.23 1a9vA1 LYS 33 HE2 0.13 -0.07 -0.16 -0.04 2.99 2.85 1a9vA1 LYS 33 HE3 0.17 -0.10 -0.16 -0.04 2.99 2.86 1a9vA1 PRO 34 HA -0.23 0.17 0.81 -0.51 4.44 4.67 1a9vA1 PRO 34 HB2 -0.01 -0.01 -0.13 -0.04 2.28 2.08 1a9vA1 PRO 34 HB3 -0.07 -0.05 -0.03 -0.04 2.02 1.82 1a9vA1 PRO 34 HG2 0.05 0.03 0.03 -0.04 2.03 2.09 1a9vA1 PRO 34 HG3 0.03 0.03 -0.07 -0.04 2.03 1.98 1a9vA1 PRO 34 HD2 -0.04 0.09 0.27 -0.04 3.68 3.96 1a9vA1 PRO 34 HD3 -0.01 0.54 -0.24 -0.04 3.65 3.90 1a9vA1 PHE 35 H 0.16 0.53 0.11 -0.55 8.34 8.58 1a9vA1 PHE 35 HA 0.16 0.25 0.93 -0.75 4.62 5.21 1a9vA1 PHE 35 HB2 0.54 -0.01 0.18 -0.04 3.15 3.82 1a9vA1 PHE 35 HB3 0.13 -0.04 -0.01 -0.04 3.06 3.09 1a9vA1 PHE 35 HD2 0.20 0.05 -0.08 -0.04 7.28 7.41 1a9vA1 PHE 35 HE2 0.12 -0.00 -0.13 -0.04 7.38 7.32 1a9vA1 PHE 35 HZ 0.08 -0.05 -0.14 -0.04 7.32 7.17 1a9vA1 GLN 36 H 0.24 0.29 -0.02 -0.55 8.47 8.44 1a9vA1 GLN 36 HA 0.27 0.42 1.22 -0.75 4.36 5.51 1a9vA1 GLN 36 HB2 0.10 0.01 0.16 -0.04 2.15 2.38 1a9vA1 GLN 36 HB3 0.10 0.02 0.06 -0.04 2.02 2.15 1a9vA1 GLN 36 HG2 0.05 0.01 -0.07 -0.04 2.40 2.36 1a9vA1 GLN 36 HG3 0.09 -0.02 0.02 -0.04 2.39 2.44 1a9vA1 GLN 36 HE21 0.08 -0.03 -0.35 -0.04 6.97 6.62 1a9vA1 GLN 36 HE22 0.04 -0.11 -0.30 -0.04 7.69 7.28 1a9vA1 LEU 37 H 0.32 0.37 0.19 -0.55 8.37 8.70 1a9vA1 LEU 37 HA 0.10 0.27 0.90 -0.75 4.35 4.86 1a9vA1 LEU 37 HB2 0.09 -0.08 -0.09 -0.04 1.64 1.52 1a9vA1 LEU 37 HB3 0.05 0.03 -0.10 -0.04 1.64 1.57 1a9vA1 LEU 37 HG 0.17 0.02 -0.18 -0.04 1.64 1.61 1a9vA1 LEU 37 HD13 -0.14 -0.01 -0.18 -0.04 0.93 0.56 1a9vA1 LEU 37 HD23 0.09 0.03 -0.39 -0.04 0.89 0.58 1a9vA1 GLU 38 H 0.07 0.64 0.24 -0.55 8.60 9.01 1a9vA1 GLU 38 HA 0.09 0.20 0.98 -0.75 4.29 4.81 1a9vA1 GLU 38 HB2 0.05 -0.00 0.05 -0.04 2.09 2.15 1a9vA1 GLU 38 HB3 0.07 0.00 -0.23 -0.04 1.99 1.79 1a9vA1 GLU 38 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 1a9vA1 GLU 38 HG3 0.05 0.08 0.37 -0.04 2.34 2.80 1a9vA1 ALA 39 H 0.12 0.70 0.32 -0.55 8.40 8.99 1a9vA1 ALA 39 HA 0.09 0.31 1.09 -0.75 4.34 5.07 1a9vA1 ALA 39 HB3 0.19 -0.03 -0.11 -0.04 1.41 1.42 1a9vA1 VAL 40 H 0.07 0.58 0.42 -0.55 8.24 8.75 1a9vA1 VAL 40 HA -0.45 0.23 0.94 -0.75 4.13 4.10 1a9vA1 VAL 40 HB -0.12 -0.00 -0.04 -0.04 2.12 1.92 1a9vA1 VAL 40 HG13 -0.12 0.02 -0.15 -0.04 0.97 0.68 1a9vA1 VAL 40 HG23 -0.01 -0.05 0.12 -0.04 0.95 0.97 1a9vA1 PHE 41 H -0.89 0.59 0.25 -0.55 8.34 7.73 1a9vA1 PHE 41 HA 0.02 -0.03 0.61 -0.75 4.62 4.46 1a9vA1 PHE 41 HB2 0.04 0.36 0.09 -0.04 3.15 3.60 1a9vA1 PHE 41 HB3 0.02 -0.16 -0.03 -0.04 3.06 2.85 1a9vA1 PHE 41 HD2 0.07 -0.02 -0.36 -0.04 7.28 6.94 1a9vA1 PHE 41 HE2 0.08 -0.09 -0.08 -0.04 7.38 7.24 1a9vA1 PHE 41 HZ 0.03 -0.04 -0.37 -0.04 7.32 6.90 1a9vA1 GLU 42 H 0.09 0.14 0.05 -0.55 8.60 8.34 1a9vA1 GLU 42 HA -0.08 0.04 0.41 -0.75 4.29 3.90 1a9vA1 GLU 42 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1a9vA1 GLU 42 HB3 0.04 0.03 -0.12 -0.04 1.99 1.89 1a9vA1 GLU 42 HG2 -0.02 -0.04 -0.20 -0.04 2.34 2.04 1a9vA1 GLU 42 HG3 -0.12 -0.01 -0.53 -0.04 2.34 1.64 1a9vA1 ALA 43 H 0.02 0.40 0.02 -0.55 8.40 8.30 1a9vA1 ALA 43 HA 0.25 0.11 0.60 -0.75 4.34 4.55 1a9vA1 ALA 43 HB3 0.41 0.09 -0.00 -0.04 1.41 1.87 1a9vA1 ASN 44 H 0.10 0.21 0.09 -0.55 8.53 8.38 1a9vA1 ASN 44 HA 0.06 0.24 1.17 -0.75 4.76 5.48 1a9vA1 ASN 44 HB2 0.04 -0.00 0.17 -0.04 2.88 3.05 1a9vA1 ASN 44 HB3 0.05 0.07 -0.10 -0.04 2.79 2.76 1a9vA1 ASN 44 HD21 0.03 -0.02 0.01 -0.04 7.03 7.02 1a9vA1 ASN 44 HD22 0.03 -0.01 0.08 -0.04 7.74 7.80 1a9vA1 GLN 45 H 0.08 0.20 -0.38 -0.55 8.47 7.83 1a9vA1 GLN 45 HA 0.04 0.08 0.31 -0.75 4.36 4.03 1a9vA1 GLN 45 HB2 0.03 -0.18 0.27 -0.04 2.15 2.23 1a9vA1 GLN 45 HB3 0.03 0.30 0.37 -0.04 2.02 2.68 1a9vA1 GLN 45 HG2 0.06 -0.36 -0.75 -0.04 2.40 1.31 1a9vA1 GLN 45 HG3 0.04 0.09 -0.29 -0.04 2.39 2.19 1a9vA1 GLN 45 HE21 0.02 -0.05 -0.08 -0.04 6.97 6.81 1a9vA1 GLN 45 HE22 0.01 0.03 -0.12 -0.04 7.69 7.56 1a9vA1 ASN 46 H 0.03 0.19 0.21 -0.55 8.53 8.41 1a9vA1 ASN 46 HA 0.05 0.26 1.03 -0.75 4.76 5.35 1a9vA1 ASN 46 HB2 0.03 -0.04 0.07 -0.04 2.88 2.91 1a9vA1 ASN 46 HB3 0.02 0.00 0.12 -0.04 2.79 2.90 1a9vA1 ASN 46 HD21 0.03 -0.04 0.02 -0.04 7.03 7.00 1a9vA1 ASN 46 HD22 0.03 0.04 -0.04 -0.04 7.74 7.73 1a9vA1 THR 47 H 0.02 0.58 0.30 -0.55 8.28 8.63 1a9vA1 THR 47 HA 0.00 0.07 0.58 -0.75 4.39 4.29 1a9vA1 THR 47 HB -0.00 0.10 0.06 -0.04 4.32 4.44 1a9vA1 THR 47 HG23 -0.02 0.08 -0.26 -0.04 1.22 0.98 1a9vA1 LYS 48 H -0.00 0.19 0.22 -0.55 8.42 8.27 1a9vA1 LYS 48 HA 0.00 0.07 0.98 -0.75 4.32 4.62 1a9vA1 LYS 48 HB2 0.02 0.04 0.09 -0.04 1.87 1.97 1a9vA1 LYS 48 HB3 0.02 0.05 0.17 -0.04 1.79 2.00 1a9vA1 LYS 48 HG2 0.02 0.08 -0.01 -0.04 1.46 1.50 1a9vA1 LYS 48 HG3 0.01 -0.09 -0.41 -0.04 1.46 0.93 1a9vA1 LYS 48 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 1a9vA1 LYS 48 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 1a9vA1 LYS 48 HE2 0.01 0.01 -0.04 -0.04 2.99 2.92 1a9vA1 LYS 48 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1a9vA1 THR 49 H -0.02 0.08 -0.02 -0.55 8.28 7.77 1a9vA1 THR 49 HA -0.01 0.02 0.49 -0.75 4.39 4.14 1a9vA1 THR 49 HB 0.03 0.02 -0.09 -0.04 4.32 4.24 1a9vA1 THR 49 HG23 0.13 0.01 0.11 -0.04 1.22 1.43 1a9vA1 ALA 50 H -0.07 0.08 0.05 -0.55 8.40 7.92 1a9vA1 ALA 50 HA -0.05 0.42 0.98 -0.75 4.34 4.93 1a9vA1 ALA 50 HB3 -0.07 -0.03 -0.15 -0.04 1.41 1.11 1a9vA1 LYS 51 H -0.04 0.46 0.25 -0.55 8.42 8.53 1a9vA1 LYS 51 HA -0.05 0.14 0.31 -0.75 4.32 3.98 1a9vA1 LYS 51 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.91 1a9vA1 LYS 51 HB3 -0.02 0.02 0.11 -0.04 1.79 1.86 1a9vA1 LYS 51 HG2 -0.05 -0.10 -0.04 -0.04 1.46 1.23 1a9vA1 LYS 51 HG3 -0.05 0.04 -0.31 -0.04 1.46 1.10 1a9vA1 LYS 51 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1a9vA1 LYS 51 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1a9vA1 LYS 51 HE2 -0.04 -0.02 -0.11 -0.04 2.99 2.78 1a9vA1 LYS 51 HE3 -0.05 0.05 -0.26 -0.04 2.99 2.69 1a9vA1 ILE 52 H -0.03 0.14 0.22 -0.55 8.25 8.03 1a9vA1 ILE 52 HA -0.06 0.15 0.87 -0.75 4.18 4.39 1a9vA1 ILE 52 HB 0.01 -0.06 0.03 -0.04 1.89 1.83 1a9vA1 ILE 52 HG12 -0.03 0.06 -0.16 -0.04 1.49 1.31 1a9vA1 ILE 52 HG13 -0.05 0.15 -0.10 -0.04 1.21 1.17 1a9vA1 ILE 52 HG23 0.00 0.00 -0.25 -0.04 0.93 0.65 1a9vA1 ILE 52 HD13 0.01 0.02 0.03 -0.04 0.88 0.89 1a9vA1 GLU 53 H -0.08 0.55 0.16 -0.55 8.60 8.68 1a9vA1 GLU 53 HA -0.09 0.10 0.85 -0.75 4.29 4.40 1a9vA1 GLU 53 HB2 -0.06 0.05 -0.14 -0.04 2.09 1.90 1a9vA1 GLU 53 HB3 -0.08 0.02 0.04 -0.04 1.99 1.93 1a9vA1 GLU 53 HG2 -0.09 -0.05 -0.21 -0.04 2.34 1.95 1a9vA1 GLU 53 HG3 -0.09 0.09 -0.27 -0.04 2.34 2.03 1a9vA1 ILE 54 H -0.16 0.18 0.04 -0.55 8.25 7.76 1a9vA1 ILE 54 HA -0.20 0.04 0.56 -0.75 4.18 3.83 1a9vA1 ILE 54 HB -0.44 -0.02 -0.04 -0.04 1.89 1.34 1a9vA1 ILE 54 HG12 -0.38 0.01 -0.21 -0.04 1.49 0.87 1a9vA1 ILE 54 HG13 -0.28 0.01 -0.34 -0.04 1.21 0.56 1a9vA1 ILE 54 HG23 -0.28 -0.03 0.08 -0.04 0.93 0.66 1a9vA1 ILE 54 HD13 -0.47 0.00 -0.17 -0.04 0.88 0.21 1a9vA1 LYS 55 H -0.15 0.49 0.13 -0.55 8.42 8.33 1a9vA1 LYS 55 HA -0.13 0.23 0.94 -0.75 4.32 4.60 1a9vA1 LYS 55 HB2 -0.09 -0.01 -0.02 -0.04 1.87 1.70 1a9vA1 LYS 55 HB3 -0.10 0.19 0.24 -0.04 1.79 2.08 1a9vA1 LYS 55 HG2 -0.09 -0.05 -0.11 -0.04 1.46 1.16 1a9vA1 LYS 55 HG3 -0.08 0.02 -0.05 -0.04 1.46 1.31 1a9vA1 LYS 55 HD2 -0.07 0.01 -0.00 -0.04 1.69 1.58 1a9vA1 LYS 55 HD3 -0.07 -0.04 0.00 -0.04 1.68 1.53 1a9vA1 LYS 55 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 1a9vA1 LYS 55 HE3 -0.06 0.02 -0.05 -0.04 2.99 2.86 1a9vA1 ALA 56 H -0.16 0.39 0.07 -0.55 8.40 8.15 1a9vA1 ALA 56 HA -0.15 0.20 1.04 -0.75 4.34 4.68 1a9vA1 ALA 56 HB3 -0.28 -0.01 -0.05 -0.04 1.41 1.02 1a9vA1 SER 57 H -0.09 0.69 0.21 -0.55 8.46 8.72 1a9vA1 SER 57 HA -0.06 0.08 0.84 -0.75 4.49 4.59 1a9vA1 SER 57 HB2 -0.04 0.00 0.06 -0.04 3.95 3.93 1a9vA1 SER 57 HB3 -0.06 0.09 0.09 -0.04 3.93 4.01 1a9vA1 ILE 58 H -0.04 0.28 -0.30 -0.55 8.25 7.64 1a9vA1 ILE 58 HA -0.01 0.09 0.90 -0.75 4.18 4.40 1a9vA1 ILE 58 HB 0.03 0.02 -0.06 -0.04 1.89 1.84 1a9vA1 ILE 58 HG12 0.01 0.07 0.07 -0.04 1.49 1.59 1a9vA1 ILE 58 HG13 0.04 -0.08 -0.05 -0.04 1.21 1.08 1a9vA1 ILE 58 HG23 -0.09 0.00 -0.31 -0.04 0.93 0.49 1a9vA1 ILE 58 HD13 0.07 0.00 0.02 -0.04 0.88 0.93 1a9vA1 ASP 59 H 0.00 0.96 0.27 -0.55 8.40 9.08 1a9vA1 ASP 59 HA 0.00 0.06 0.40 -0.75 4.63 4.35 1a9vA1 ASP 59 HB2 0.01 0.05 0.20 -0.04 2.71 2.94 1a9vA1 ASP 59 HB3 0.02 0.00 0.10 -0.04 2.70 2.78 1a9vA1 GLY 60 H -0.01 0.12 -0.20 -0.55 8.43 7.80 1a9vA1 GLY 60 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 1a9vA1 GLY 60 HA3 -0.00 0.12 0.47 -0.51 4.01 4.09 1a9vA1 LEU 61 H 0.00 0.69 -0.88 -0.55 8.37 7.64 1a9vA1 LEU 61 HA 0.00 0.15 0.71 -0.75 4.35 4.46 1a9vA1 LEU 61 HB2 0.02 0.11 0.01 -0.04 1.64 1.73 1a9vA1 LEU 61 HB3 0.02 -0.06 0.21 -0.04 1.64 1.77 1a9vA1 LEU 61 HG 0.01 0.03 0.02 -0.04 1.64 1.66 1a9vA1 LEU 61 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1a9vA1 LEU 61 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 1a9vA1 GLU 62 H -0.02 0.19 -0.38 -0.55 8.60 7.85 1a9vA1 GLU 62 HA -0.06 -0.07 0.71 -0.75 4.29 4.13 1a9vA1 GLU 62 HB2 -0.05 -0.07 0.10 -0.04 2.09 2.03 1a9vA1 GLU 62 HB3 -0.03 -0.02 0.07 -0.04 1.99 1.97 1a9vA1 GLU 62 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 1a9vA1 GLU 62 HG3 -0.05 0.16 -0.34 -0.04 2.34 2.06 1a9vA1 VAL 63 H -0.08 0.16 0.38 -0.55 8.24 8.14 1a9vA1 VAL 63 HA -0.05 0.03 0.51 -0.75 4.13 3.87 1a9vA1 VAL 63 HB -0.09 -0.01 0.10 -0.04 2.12 2.07 1a9vA1 VAL 63 HG13 -0.02 0.05 0.07 -0.04 0.97 1.02 1a9vA1 VAL 63 HG23 -0.20 -0.01 0.11 -0.04 0.95 0.80 1a9vA1 ASP 64 H -0.07 0.16 0.10 -0.55 8.40 8.04 1a9vA1 ASP 64 HA -0.09 0.18 0.82 -0.75 4.63 4.79 1a9vA1 ASP 64 HB2 -0.05 0.12 -0.25 -0.04 2.71 2.49 1a9vA1 ASP 64 HB3 -0.05 -0.01 0.21 -0.04 2.70 2.80 1a9vA1 VAL 65 H -0.14 0.24 -0.02 -0.55 8.24 7.78 1a9vA1 VAL 65 HA -0.10 0.14 0.65 -0.75 4.13 4.07 1a9vA1 VAL 65 HB -0.20 -0.00 -0.11 -0.04 2.12 1.76 1a9vA1 VAL 65 HG13 -0.09 0.01 0.10 -0.04 0.97 0.95 1a9vA1 VAL 65 HG23 -0.07 -0.00 -0.33 -0.04 0.95 0.50 1a9vA1 PRO 66 HA -0.11 0.01 0.65 -0.51 4.44 4.49 1a9vA1 PRO 66 HB2 -0.03 0.06 0.06 -0.04 2.28 2.33 1a9vA1 PRO 66 HB3 -0.05 0.05 0.14 -0.04 2.02 2.13 1a9vA1 PRO 66 HG2 -0.04 0.05 0.16 -0.04 2.03 2.15 1a9vA1 PRO 66 HG3 -0.04 0.04 0.13 -0.04 2.03 2.12 1a9vA1 PRO 66 HD2 -0.09 0.12 0.26 -0.04 3.68 3.92 1a9vA1 PRO 66 HD3 -0.08 0.14 0.24 -0.04 3.65 3.91 1a9vA1 GLY 67 H 0.11 0.11 0.11 -0.55 8.43 8.22 1a9vA1 GLY 67 HA2 -1.04 0.22 0.80 -0.51 4.01 3.48 1a9vA1 GLY 67 HA3 -0.73 0.03 0.34 -0.51 4.01 3.13 1a9vA1 ILE 68 H 0.01 0.27 -0.14 -0.55 8.25 7.84 1a9vA1 ILE 68 HA 0.05 0.09 0.37 -0.75 4.18 3.95 1a9vA1 ILE 68 HB -0.63 0.15 -0.70 -0.04 1.89 0.66 1a9vA1 ILE 68 HG12 -0.19 -0.09 0.21 -0.04 1.49 1.38 1a9vA1 ILE 68 HG13 -0.05 -0.14 0.25 -0.04 1.21 1.23 1a9vA1 ILE 68 HG23 0.17 0.04 -0.23 -0.04 0.93 0.87 1a9vA1 ILE 68 HD13 -0.16 0.05 0.23 -0.04 0.88 0.96 1a9vA1 ASP 69 H -0.00 0.21 0.18 -0.55 8.40 8.23 1a9vA1 ASP 69 HA 0.04 0.22 0.98 -0.75 4.63 5.11 1a9vA1 ASP 69 HB2 0.13 0.04 0.05 -0.04 2.71 2.88 1a9vA1 ASP 69 HB3 -0.02 0.01 0.15 -0.04 2.70 2.81 1a9vA1 PRO 70 HA -0.04 0.22 0.64 -0.51 4.44 4.74 1a9vA1 PRO 70 HB2 -0.03 -0.33 0.27 -0.04 2.28 2.15 1a9vA1 PRO 70 HB3 -0.01 0.20 0.19 -0.04 2.02 2.36 1a9vA1 PRO 70 HG2 0.01 0.04 0.13 -0.04 2.03 2.16 1a9vA1 PRO 70 HG3 0.01 0.16 0.10 -0.04 2.03 2.27 1a9vA1 PRO 70 HD2 0.01 0.02 0.26 -0.04 3.68 3.93 1a9vA1 PRO 70 HD3 0.04 0.22 0.38 -0.04 3.65 4.25 1a9vA1 ASN 71 H -0.12 0.15 -0.05 -0.55 8.53 7.97 1a9vA1 ASN 71 HA -0.16 0.48 0.93 -0.75 4.76 5.25 1a9vA1 ASN 71 HB2 -0.47 -0.08 0.12 -0.04 2.88 2.41 1a9vA1 ASN 71 HB3 -0.01 0.05 -0.05 -0.04 2.79 2.74 1a9vA1 ASN 71 HD21 0.14 0.02 0.04 -0.04 7.03 7.19 1a9vA1 ASN 71 HD22 0.21 0.06 0.09 -0.04 7.74 8.06 1a9vA1 ALA 72 H -0.20 0.44 -0.01 -0.55 8.40 8.08 1a9vA1 ALA 72 HA -0.75 0.13 0.36 -0.75 4.34 3.33 1a9vA1 ALA 72 HB3 -0.13 0.05 0.03 -0.04 1.41 1.32 1a9vA1 CYS 73 H -0.27 0.02 -0.77 -0.55 8.50 6.93 1a9vA1 CYS 73 HA 0.01 0.29 0.48 -0.75 4.58 4.62 1a9vA1 CYS 73 HB2 -0.04 -0.08 0.01 -0.04 2.97 2.82 1a9vA1 CYS 73 HB3 -0.13 -0.07 0.10 -0.04 2.97 2.83 1a9vA1 HIS 74 H -0.31 0.26 -0.23 -0.55 8.41 7.60 1a9vA1 HIS 74 HA 0.00 0.17 0.59 -0.75 4.63 4.63 1a9vA1 HIS 74 HB2 -0.31 0.04 0.09 -0.04 3.26 3.04 1a9vA1 HIS 74 HB3 -0.08 0.01 0.13 -0.04 3.20 3.21 1a9vA1 HIS 74 HD2 0.22 0.00 0.07 -0.04 6.97 7.21 1a9vA1 HIS 74 HE1 0.05 0.02 0.01 -0.04 7.75 7.78 1a9vA1 TYR 75 H 0.29 0.11 -1.24 -0.55 8.29 6.89 1a9vA1 TYR 75 HA 0.03 0.15 0.77 -0.75 4.56 4.76 1a9vA1 TYR 75 HB2 -0.01 0.10 0.03 -0.04 3.06 3.14 1a9vA1 TYR 75 HB3 0.01 -0.02 0.09 -0.04 2.98 3.02 1a9vA1 TYR 75 HD2 -0.06 -0.17 -0.18 -0.04 7.15 6.69 1a9vA1 TYR 75 HE2 -0.04 -0.00 0.02 -0.04 6.85 6.79 1a9vA1 MET 76 H 0.13 0.15 -0.04 -0.55 8.47 8.16 1a9vA1 MET 76 HA 0.07 -0.02 0.55 -0.75 4.52 4.37 1a9vA1 MET 76 HB2 0.09 -0.04 0.05 -0.04 2.15 2.21 1a9vA1 MET 76 HB3 0.10 0.11 -0.37 -0.04 2.03 1.83 1a9vA1 MET 76 HG2 0.05 0.03 0.11 -0.04 2.63 2.78 1a9vA1 MET 76 HG3 0.09 0.02 -0.19 -0.04 2.56 2.45 1a9vA1 MET 76 HE3 -0.05 -0.03 -0.17 -0.04 2.10 1.80 1a9vA1 LYS 77 H 0.06 0.11 0.09 -0.55 8.42 8.13 1a9vA1 LYS 77 HA 0.05 -0.03 0.38 -0.75 4.32 3.96 1a9vA1 LYS 77 HB2 0.06 0.06 0.04 -0.04 1.87 1.98 1a9vA1 LYS 77 HB3 0.05 -0.02 0.14 -0.04 1.79 1.92 1a9vA1 LYS 77 HG2 0.07 -0.00 0.04 -0.04 1.46 1.53 1a9vA1 LYS 77 HG3 0.10 -0.10 -0.21 -0.04 1.46 1.20 1a9vA1 LYS 77 HD2 0.19 -0.02 0.01 -0.04 1.69 1.83 1a9vA1 LYS 77 HD3 0.10 0.10 0.05 -0.04 1.68 1.89 1a9vA1 LYS 77 HE2 0.06 -0.02 0.02 -0.04 2.99 3.02 1a9vA1 LYS 77 HE3 0.08 -0.03 0.03 -0.04 2.99 3.04 1a9vA1 CYS 78 H 0.05 0.05 0.14 -0.55 8.50 8.18 1a9vA1 CYS 78 HA 0.01 -0.01 0.65 -0.75 4.58 4.48 1a9vA1 CYS 78 HB2 0.06 0.21 0.18 -0.04 2.97 3.37 1a9vA1 CYS 78 HB3 0.05 -0.03 0.10 -0.04 2.97 3.05 1a9vA1 PRO 79 HA 0.00 -0.01 0.54 -0.51 4.44 4.46 1a9vA1 PRO 79 HB2 0.02 0.15 -0.06 -0.04 2.28 2.34 1a9vA1 PRO 79 HB3 0.01 -0.15 0.09 -0.04 2.02 1.93 1a9vA1 PRO 79 HG2 0.03 0.00 -0.02 -0.04 2.03 2.00 1a9vA1 PRO 79 HG3 0.02 -0.01 0.04 -0.04 2.03 2.04 1a9vA1 PRO 79 HD2 0.03 0.07 0.21 -0.04 3.68 3.94 1a9vA1 PRO 79 HD3 0.02 0.09 0.30 -0.04 3.65 4.03 1a9vA1 LEU 80 H -0.05 0.33 0.32 -0.55 8.37 8.42 1a9vA1 LEU 80 HA 0.13 0.17 0.71 -0.75 4.35 4.61 1a9vA1 LEU 80 HB2 -0.25 -0.11 0.11 -0.04 1.64 1.34 1a9vA1 LEU 80 HB3 -0.63 0.04 -0.03 -0.04 1.64 0.97 1a9vA1 LEU 80 HG -1.03 0.05 -0.06 -0.04 1.64 0.56 1a9vA1 LEU 80 HD13 -0.03 0.03 -0.24 -0.04 0.93 0.65 1a9vA1 LEU 80 HD23 -0.35 -0.04 -0.16 -0.04 0.89 0.29 1a9vA1 VAL 81 H 0.21 0.22 0.23 -0.55 8.24 8.34 1a9vA1 VAL 81 HA 0.09 0.02 0.96 -0.75 4.13 4.44 1a9vA1 VAL 81 HB 0.07 0.02 0.06 -0.04 2.12 2.24 1a9vA1 VAL 81 HG13 0.05 -0.00 0.03 -0.04 0.97 1.00 1a9vA1 VAL 81 HG23 0.07 0.03 -0.07 -0.04 0.95 0.94 1a9vA1 LYS 82 H 0.08 0.06 0.07 -0.55 8.42 8.07 1a9vA1 LYS 82 HA 0.10 -0.10 0.37 -0.75 4.32 3.94 1a9vA1 LYS 82 HB2 0.06 -0.19 -0.08 -0.04 1.87 1.61 1a9vA1 LYS 82 HB3 0.04 -0.01 0.08 -0.04 1.79 1.86 1a9vA1 LYS 82 HG2 0.05 0.08 -0.03 -0.04 1.46 1.53 1a9vA1 LYS 82 HG3 0.04 0.03 -0.41 -0.04 1.46 1.08 1a9vA1 LYS 82 HD2 0.03 0.03 -0.32 -0.04 1.69 1.38 1a9vA1 LYS 82 HD3 0.03 0.02 -0.14 -0.04 1.68 1.55 1a9vA1 LYS 82 HE2 0.02 0.03 -0.10 -0.04 2.99 2.91 1a9vA1 LYS 82 HE3 0.03 -0.05 -0.06 -0.04 2.99 2.87 1a9vA1 GLY 83 H 0.06 0.45 0.36 -0.55 8.43 8.75 1a9vA1 GLY 83 HA2 -0.01 0.01 0.38 -0.51 4.01 3.89 1a9vA1 GLY 83 HA3 -0.01 0.14 0.81 -0.51 4.01 4.44 1a9vA1 GLN 84 H -0.02 0.41 0.09 -0.55 8.47 8.40 1a9vA1 GLN 84 HA -0.24 -0.00 0.61 -0.75 4.36 3.97 1a9vA1 GLN 84 HB2 -0.14 0.00 0.20 -0.04 2.15 2.17 1a9vA1 GLN 84 HB3 -0.45 0.06 0.07 -0.04 2.02 1.66 1a9vA1 GLN 84 HG2 -0.06 -0.05 0.00 -0.04 2.40 2.26 1a9vA1 GLN 84 HG3 0.02 0.22 0.02 -0.04 2.39 2.61 1a9vA1 GLN 84 HE21 0.07 0.04 0.06 -0.04 6.97 7.10 1a9vA1 GLN 84 HE22 0.05 0.00 0.01 -0.04 7.69 7.71 1a9vA1 GLN 85 H -0.33 0.12 0.26 -0.55 8.47 7.97 1a9vA1 GLN 85 HA -0.31 -0.01 0.37 -0.75 4.36 3.66 1a9vA1 GLN 85 HB2 -0.19 -0.04 -0.02 -0.04 2.15 1.86 1a9vA1 GLN 85 HB3 -0.19 0.04 0.14 -0.04 2.02 1.97 1a9vA1 GLN 85 HG2 -0.23 -0.02 0.01 -0.04 2.40 2.12 1a9vA1 GLN 85 HG3 -0.20 -0.02 -0.36 -0.04 2.39 1.77 1a9vA1 GLN 85 HE21 -0.06 0.01 -0.03 -0.04 6.97 6.84 1a9vA1 GLN 85 HE22 -0.08 0.00 -0.05 -0.04 7.69 7.52 1a9vA1 TYR 86 H -0.38 0.33 0.10 -0.55 8.29 7.79 1a9vA1 TYR 86 HA -0.18 0.11 0.78 -0.75 4.56 4.51 1a9vA1 TYR 86 HB2 0.08 0.18 0.08 -0.04 3.06 3.36 1a9vA1 TYR 86 HB3 0.18 -0.06 -0.08 -0.04 2.98 2.98 1a9vA1 TYR 86 HD2 0.05 -0.09 0.02 -0.04 7.15 7.09 1a9vA1 TYR 86 HE2 0.03 -0.04 -0.09 -0.04 6.85 6.71 1a9vA1 ASP 87 H -0.10 0.21 0.10 -0.55 8.40 8.06 1a9vA1 ASP 87 HA -0.64 0.32 1.28 -0.75 4.63 4.84 1a9vA1 ASP 87 HB2 -0.08 0.07 -0.06 -0.04 2.71 2.60 1a9vA1 ASP 87 HB3 -0.19 -0.10 -0.06 -0.04 2.70 2.32 1a9vA1 ILE 88 H 0.33 0.50 0.32 -0.55 8.25 8.84 1a9vA1 ILE 88 HA 0.11 0.16 0.85 -0.75 4.18 4.55 1a9vA1 ILE 88 HB 0.49 -0.01 -0.09 -0.04 1.89 2.24 1a9vA1 ILE 88 HG12 0.04 -0.05 -0.10 -0.04 1.49 1.34 1a9vA1 ILE 88 HG13 0.06 -0.09 0.13 -0.04 1.21 1.27 1a9vA1 ILE 88 HG23 0.20 -0.03 -0.10 -0.04 0.93 0.96 1a9vA1 ILE 88 HD13 0.03 0.01 -0.09 -0.04 0.88 0.78 1a9vA1 LYS 89 H 0.05 0.22 0.19 -0.55 8.42 8.34 1a9vA1 LYS 89 HA 0.11 0.29 0.92 -0.75 4.32 4.88 1a9vA1 LYS 89 HB2 0.05 0.04 -0.19 -0.04 1.87 1.73 1a9vA1 LYS 89 HB3 0.02 -0.04 -0.05 -0.04 1.79 1.68 1a9vA1 LYS 89 HG2 0.04 -0.04 -0.36 -0.04 1.46 1.06 1a9vA1 LYS 89 HG3 0.07 0.09 0.01 -0.04 1.46 1.59 1a9vA1 LYS 89 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.55 1a9vA1 LYS 89 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.54 1a9vA1 LYS 89 HE2 0.04 0.02 -0.09 -0.04 2.99 2.91 1a9vA1 LYS 89 HE3 0.04 0.00 -0.10 -0.04 2.99 2.89 1a9vA1 TYR 90 H 0.18 0.64 0.31 -0.55 8.29 8.86 1a9vA1 TYR 90 HA 0.06 0.09 0.73 -0.75 4.56 4.68 1a9vA1 TYR 90 HB2 0.02 0.03 -0.22 -0.04 3.06 2.85 1a9vA1 TYR 90 HB3 0.05 -0.06 -0.01 -0.04 2.98 2.92 1a9vA1 TYR 90 HD2 0.07 -0.06 -0.34 -0.04 7.15 6.78 1a9vA1 TYR 90 HE2 0.12 -0.22 0.01 -0.04 6.85 6.72 1a9vA1 THR 91 H -0.57 0.23 0.14 -0.55 8.28 7.53 1a9vA1 THR 91 HA 0.11 0.30 0.84 -0.75 4.39 4.89 1a9vA1 THR 91 HB 0.04 0.06 -0.14 -0.04 4.32 4.24 1a9vA1 THR 91 HG23 -0.05 -0.03 0.03 -0.04 1.22 1.13 1a9vA1 TRP 92 H 0.29 0.37 0.10 -0.55 7.97 8.18 1a9vA1 TRP 92 HA -0.10 0.14 0.92 -0.75 4.62 4.84 1a9vA1 TRP 92 HB2 -0.42 0.11 -0.09 -0.04 3.23 2.79 1a9vA1 TRP 92 HB3 0.33 -0.07 0.21 -0.04 3.23 3.66 1a9vA1 TRP 92 HD1 -0.14 0.21 0.02 -0.04 7.22 7.26 1a9vA1 TRP 92 HE1 0.01 -0.04 -0.01 -0.04 10.20 10.12 1a9vA1 TRP 92 HE3 0.21 -0.06 -0.13 -0.04 7.59 7.58 1a9vA1 TRP 92 HZ2 0.04 -0.04 0.02 -0.04 7.44 7.42 1a9vA1 TRP 92 HZ3 0.11 -0.07 0.02 -0.04 7.13 7.16 1a9vA1 TRP 92 HH2 0.06 -0.06 0.01 -0.04 7.19 7.16 1a9vA1 ASN 93 H -0.36 0.10 0.11 -0.55 8.53 7.83 1a9vA1 ASN 93 HA -0.13 -0.01 0.55 -0.75 4.76 4.42 1a9vA1 ASN 93 HB2 -0.16 0.03 0.04 -0.04 2.88 2.75 1a9vA1 ASN 93 HB3 -0.18 -0.03 0.08 -0.04 2.79 2.62 1a9vA1 ASN 93 HD21 -0.37 -0.00 -0.01 -0.04 7.03 6.61 1a9vA1 ASN 93 HD22 -0.30 -0.01 0.05 -0.04 7.74 7.44 1a9vA1 VAL 94 H -0.16 0.24 0.11 -0.55 8.24 7.87 1a9vA1 VAL 94 HA -0.07 0.03 0.64 -0.75 4.13 3.98 1a9vA1 VAL 94 HB -0.01 0.07 -0.12 -0.04 2.12 2.02 1a9vA1 VAL 94 HG13 0.06 -0.04 -0.07 -0.04 0.97 0.88 1a9vA1 VAL 94 HG23 0.54 -0.04 0.07 -0.04 0.95 1.49 1a9vA1 PRO 95 HA -0.03 0.03 0.30 -0.51 4.44 4.23 1a9vA1 PRO 95 HB2 0.02 -0.07 0.06 -0.04 2.28 2.25 1a9vA1 PRO 95 HB3 0.02 0.07 0.15 -0.04 2.02 2.21 1a9vA1 PRO 95 HG2 0.07 0.01 0.08 -0.04 2.03 2.16 1a9vA1 PRO 95 HG3 0.08 0.09 0.09 -0.04 2.03 2.25 1a9vA1 PRO 95 HD2 0.13 0.17 0.25 -0.04 3.68 4.19 1a9vA1 PRO 95 HD3 0.04 0.12 0.19 -0.04 3.65 3.96 1a9vA1 LYS 96 H -0.03 0.15 0.22 -0.55 8.42 8.20 1a9vA1 LYS 96 HA -0.08 -0.03 0.80 -0.75 4.32 4.26 1a9vA1 LYS 96 HB2 -0.05 -0.01 0.21 -0.04 1.87 1.99 1a9vA1 LYS 96 HB3 -0.07 0.03 0.17 -0.04 1.79 1.87 1a9vA1 LYS 96 HG2 -0.07 0.06 0.07 -0.04 1.46 1.48 1a9vA1 LYS 96 HG3 -0.09 -0.01 0.17 -0.04 1.46 1.49 1a9vA1 LYS 96 HD2 -0.07 0.22 -0.26 -0.04 1.69 1.54 1a9vA1 LYS 96 HD3 -0.05 -0.07 0.11 -0.04 1.68 1.63 1a9vA1 LYS 96 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.82 1a9vA1 LYS 96 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.89 1a9vA1 ILE 97 H -0.01 0.03 -0.14 -0.55 8.25 7.57 1a9vA1 ILE 97 HA -0.00 0.22 0.72 -0.75 4.18 4.37 1a9vA1 ILE 97 HB -0.02 -0.10 -0.22 -0.04 1.89 1.51 1a9vA1 ILE 97 HG12 0.00 0.12 0.11 -0.04 1.49 1.68 1a9vA1 ILE 97 HG13 -0.02 -0.00 0.04 -0.04 1.21 1.19 1a9vA1 ILE 97 HG23 -0.00 0.00 0.03 -0.04 0.93 0.93 1a9vA1 ILE 97 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.86 1a9vA1 ALA 98 H 0.03 0.14 -0.26 -0.55 8.40 7.76 1a9vA1 ALA 98 HA 0.03 0.04 0.47 -0.75 4.34 4.13 1a9vA1 ALA 98 HB3 0.07 -0.00 0.05 -0.04 1.41 1.49 1a9vA1 PRO 99 HA 0.05 0.11 0.34 -0.51 4.44 4.42 1a9vA1 PRO 99 HB2 0.09 -0.02 -0.14 -0.04 2.28 2.17 1a9vA1 PRO 99 HB3 0.09 0.06 -0.02 -0.04 2.02 2.12 1a9vA1 PRO 99 HG2 0.13 0.05 -0.13 -0.04 2.03 2.03 1a9vA1 PRO 99 HG3 0.23 0.07 -0.06 -0.04 2.03 2.24 1a9vA1 PRO 99 HD2 0.08 -0.04 -0.01 -0.04 3.68 3.66 1a9vA1 PRO 99 HD3 0.13 0.13 0.07 -0.04 3.65 3.94 1a9vA1 LYS 100 H 0.04 0.14 -0.01 -0.55 8.42 8.03 1a9vA1 LYS 100 HA 0.03 0.28 0.82 -0.75 4.32 4.70 1a9vA1 LYS 100 HB2 0.02 -0.08 0.09 -0.04 1.87 1.86 1a9vA1 LYS 100 HB3 0.02 0.05 0.00 -0.04 1.79 1.82 1a9vA1 LYS 100 HG2 0.03 -0.03 0.08 -0.04 1.46 1.49 1a9vA1 LYS 100 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 1a9vA1 LYS 100 HD2 0.03 0.13 -1.26 -0.04 1.69 0.54 1a9vA1 LYS 100 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 1a9vA1 LYS 100 HE2 0.02 -0.10 -0.02 -0.04 2.99 2.84 1a9vA1 LYS 100 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.86 1a9vA1 SER 101 H 0.03 0.25 -0.08 -0.55 8.46 8.12 1a9vA1 SER 101 HA 0.04 0.02 0.29 -0.75 4.49 4.08 1a9vA1 SER 101 HB2 0.03 0.13 -0.46 -0.04 3.95 3.61 1a9vA1 SER 101 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 1a9vA1 GLU 102 H 0.03 0.08 0.40 -0.55 8.60 8.57 1a9vA1 GLU 102 HA 0.02 0.02 0.72 -0.75 4.29 4.30 1a9vA1 GLU 102 HB2 0.02 -0.17 0.03 -0.04 2.09 1.93 1a9vA1 GLU 102 HB3 0.01 -0.05 -0.19 -0.04 1.99 1.72 1a9vA1 GLU 102 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 1a9vA1 GLU 102 HG3 0.02 0.05 -1.10 -0.04 2.34 1.27 1a9vA1 ASN 103 H 0.02 0.26 0.21 -0.55 8.53 8.47 1a9vA1 ASN 103 HA 0.00 0.21 0.78 -0.75 4.76 4.99 1a9vA1 ASN 103 HB2 0.01 0.22 -0.61 -0.04 2.88 2.46 1a9vA1 ASN 103 HB3 0.01 -0.02 0.09 -0.04 2.79 2.84 1a9vA1 ASN 103 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1a9vA1 ASN 103 HD22 0.00 0.04 0.00 -0.04 7.74 7.74 1a9vA1 VAL 104 H 0.01 0.29 0.10 -0.55 8.24 8.08 1a9vA1 VAL 104 HA -0.02 0.53 1.23 -0.75 4.13 5.11 1a9vA1 VAL 104 HB 0.02 0.12 0.06 -0.04 2.12 2.28 1a9vA1 VAL 104 HG13 -0.03 0.04 -0.34 -0.04 0.97 0.60 1a9vA1 VAL 104 HG23 0.03 -0.03 -0.36 -0.04 0.95 0.55 1a9vA1 VAL 105 H -0.05 0.50 0.28 -0.55 8.24 8.42 1a9vA1 VAL 105 HA -0.05 0.26 1.03 -0.75 4.13 4.61 1a9vA1 VAL 105 HB -0.05 -0.06 0.14 -0.04 2.12 2.11 1a9vA1 VAL 105 HG13 -0.07 0.04 -0.09 -0.04 0.97 0.81 1a9vA1 VAL 105 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.69 1a9vA1 VAL 106 H -0.07 0.56 0.30 -0.55 8.24 8.48 1a9vA1 VAL 106 HA -0.13 0.17 1.03 -0.75 4.13 4.45 1a9vA1 VAL 106 HB -0.14 0.01 -0.05 -0.04 2.12 1.90 1a9vA1 VAL 106 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.70 1a9vA1 VAL 106 HG23 -0.27 -0.00 -0.19 -0.04 0.95 0.45 1a9vA1 THR 107 H -0.12 0.63 0.23 -0.55 8.28 8.46 1a9vA1 THR 107 HA -0.08 0.14 0.82 -0.75 4.39 4.52 1a9vA1 THR 107 HB -0.09 -0.02 0.16 -0.04 4.32 4.33 1a9vA1 THR 107 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.95 1a9vA1 VAL 108 H -0.09 0.68 0.18 -0.55 8.24 8.46 1a9vA1 VAL 108 HA -0.12 0.37 1.22 -0.75 4.13 4.85 1a9vA1 VAL 108 HB -0.10 0.03 -0.04 -0.04 2.12 1.96 1a9vA1 VAL 108 HG13 -0.17 0.03 -0.44 -0.04 0.97 0.35 1a9vA1 VAL 108 HG23 -0.18 -0.03 -0.31 -0.04 0.95 0.39 1a9vA1 LYS 109 H -0.10 0.63 0.26 -0.55 8.42 8.65 1a9vA1 LYS 109 HA -0.13 0.25 1.03 -0.75 4.32 4.72 1a9vA1 LYS 109 HB2 -0.10 -0.05 -0.19 -0.04 1.87 1.49 1a9vA1 LYS 109 HB3 -0.09 0.08 -0.07 -0.04 1.79 1.67 1a9vA1 LYS 109 HG2 -0.14 -0.01 -0.28 -0.04 1.46 0.99 1a9vA1 LYS 109 HG3 -0.09 -0.01 -0.23 -0.04 1.46 1.08 1a9vA1 LYS 109 HD2 -0.09 0.01 -0.37 -0.04 1.69 1.21 1a9vA1 LYS 109 HD3 -0.10 -0.11 -1.23 -0.04 1.68 0.19 1a9vA1 LYS 109 HE2 -0.07 -0.09 -0.26 -0.04 2.99 2.53 1a9vA1 LYS 109 HE3 -0.07 0.06 -0.19 -0.04 2.99 2.74 1a9vA1 VAL 110 H -0.22 0.60 0.26 -0.55 8.24 8.33 1a9vA1 VAL 110 HA -0.12 0.26 0.85 -0.75 4.13 4.37 1a9vA1 VAL 110 HB -0.49 -0.05 0.20 -0.04 2.12 1.74 1a9vA1 VAL 110 HG13 -0.20 0.04 -0.29 -0.04 0.97 0.48 1a9vA1 VAL 110 HG23 -0.10 0.02 -0.07 -0.04 0.95 0.76 1a9vA1 MET 111 H -0.09 0.41 -0.05 -0.55 8.47 8.20 1a9vA1 MET 111 HA -0.08 -0.13 0.66 -0.75 4.52 4.22 1a9vA1 MET 111 HB2 -0.06 0.06 -0.09 -0.04 2.15 2.02 1a9vA1 MET 111 HB3 -0.06 0.06 0.03 -0.04 2.03 2.01 1a9vA1 MET 111 HG2 -0.04 -0.17 -0.18 -0.04 2.63 2.20 1a9vA1 MET 111 HG3 -0.04 0.08 -0.06 -0.04 2.56 2.51 1a9vA1 MET 111 HE3 -0.02 0.02 -0.07 -0.04 2.10 1.99 1a9vA1 GLY 112 H -0.06 0.45 -0.09 -0.55 8.43 8.18 1a9vA1 GLY 112 HA2 -0.05 0.12 0.66 -0.51 4.01 4.23 1a9vA1 GLY 112 HA3 -0.04 0.03 0.49 -0.51 4.01 3.99 1a9vA1 ASP 113 H -0.02 0.17 0.24 -0.55 8.40 8.25 1a9vA1 ASP 113 HA -0.01 0.17 0.65 -0.75 4.63 4.68 1a9vA1 ASP 113 HB2 -0.00 -0.00 0.28 -0.04 2.71 2.95 1a9vA1 ASP 113 HB3 -0.01 -0.20 0.35 -0.04 2.70 2.79 1a9vA1 ASP 114 H -0.01 -0.11 -0.25 -0.55 8.40 7.48 1a9vA1 ASP 114 HA -0.01 0.26 0.88 -0.75 4.63 5.01 1a9vA1 ASP 114 HB2 -0.00 0.05 0.07 -0.04 2.71 2.79 1a9vA1 ASP 114 HB3 -0.00 0.05 -0.09 -0.04 2.70 2.62 1a9vA1 GLY 115 H -0.02 -0.12 -0.25 -0.55 8.43 7.49 1a9vA1 GLY 115 HA2 -0.03 -0.10 0.28 -0.51 4.01 3.65 1a9vA1 GLY 115 HA3 -0.02 0.23 0.66 -0.51 4.01 4.36 1a9vA1 VAL 116 H -0.05 -0.09 0.16 -0.55 8.24 7.71 1a9vA1 VAL 116 HA -0.07 0.06 0.32 -0.75 4.13 3.69 1a9vA1 VAL 116 HB -0.04 0.30 0.51 -0.04 2.12 2.85 1a9vA1 VAL 116 HG13 -0.02 -0.03 -0.48 -0.04 0.97 0.40 1a9vA1 VAL 116 HG23 -0.05 0.01 -0.09 -0.04 0.95 0.78 1a9vA1 LEU 117 H -0.12 0.07 0.10 -0.55 8.37 7.87 1a9vA1 LEU 117 HA -0.06 0.06 0.57 -0.75 4.35 4.16 1a9vA1 LEU 117 HB2 -0.13 -0.27 -0.70 -0.04 1.64 0.50 1a9vA1 LEU 117 HB3 -0.33 0.00 -0.02 -0.04 1.64 1.25 1a9vA1 LEU 117 HG -0.08 0.00 -0.19 -0.04 1.64 1.34 1a9vA1 LEU 117 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.68 1a9vA1 LEU 117 HD23 0.00 0.03 0.07 -0.04 0.89 0.95 1a9vA1 ALA 118 H -0.30 0.37 0.22 -0.55 8.40 8.14 1a9vA1 ALA 118 HA -0.16 -0.03 0.50 -0.75 4.34 3.90 1a9vA1 ALA 118 HB3 -0.69 0.08 -0.12 -0.04 1.41 0.64 1a9vA1 CYS 119 H -0.11 0.05 0.11 -0.55 8.50 8.01 1a9vA1 CYS 119 HA -0.11 0.36 1.16 -0.75 4.58 5.24 1a9vA1 CYS 119 HB2 -0.09 0.15 -0.17 -0.04 2.97 2.82 1a9vA1 CYS 119 HB3 -0.11 -0.09 -0.27 -0.04 2.97 2.45 1a9vA1 ALA 120 H -0.07 0.74 0.29 -0.55 8.40 8.81 1a9vA1 ALA 120 HA -0.05 0.15 0.93 -0.75 4.34 4.62 1a9vA1 ALA 120 HB3 -0.01 -0.00 -0.15 -0.04 1.41 1.21 1a9vA1 ILE 121 H -0.05 0.58 0.18 -0.55 8.25 8.41 1a9vA1 ILE 121 HA -0.07 0.20 1.11 -0.75 4.18 4.67 1a9vA1 ILE 121 HB -0.07 -0.16 -0.05 -0.04 1.89 1.57 1a9vA1 ILE 121 HG12 -0.07 0.12 -0.24 -0.04 1.49 1.26 1a9vA1 ILE 121 HG13 -0.06 -0.09 -0.12 -0.04 1.21 0.89 1a9vA1 ILE 121 HG23 -0.06 0.07 -0.03 -0.04 0.93 0.87 1a9vA1 ILE 121 HD13 -0.07 0.05 -0.17 -0.04 0.88 0.66 1a9vA1 ALA 122 H -0.06 0.68 0.43 -0.55 8.40 8.90 1a9vA1 ALA 122 HA -0.04 0.14 0.73 -0.75 4.34 4.42 1a9vA1 ALA 122 HB3 -0.02 0.02 -0.08 -0.04 1.41 1.29 1a9vA1 THR 123 H -0.07 0.15 0.02 -0.55 8.28 7.84 1a9vA1 THR 123 HA -0.04 0.21 0.91 -0.75 4.39 4.71 1a9vA1 THR 123 HB -0.10 0.02 0.09 -0.04 4.32 4.28 1a9vA1 THR 123 HG23 -0.09 0.01 -0.17 -0.04 1.22 0.94 1a9vA1 HIS 124 H -0.31 0.08 0.13 -0.55 8.41 7.76 1a9vA1 HIS 124 HA -0.01 -0.08 0.37 -0.75 4.63 4.16 1a9vA1 HIS 124 HB2 -0.02 -0.03 0.05 -0.04 3.26 3.22 1a9vA1 HIS 124 HB3 -0.03 -0.12 0.28 -0.04 3.20 3.29 1a9vA1 HIS 124 HD2 -0.02 0.02 0.10 -0.04 6.97 7.02 1a9vA1 HIS 124 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71 1a9vA1 ALA 125 H 0.08 -0.07 -0.19 -0.55 8.40 7.68 1a9vA1 ALA 125 HA 0.05 0.15 0.60 -0.75 4.34 4.39 1a9vA1 ALA 125 HB3 0.06 0.05 0.06 -0.04 1.41 1.55 1a9vA1 LYS 126 H 0.05 0.14 0.02 -0.55 8.42 8.08 1a9vA1 LYS 126 HA 0.04 0.03 0.68 -0.75 4.32 4.31 1a9vA1 LYS 126 HB2 0.04 0.01 -0.04 -0.04 1.87 1.84 1a9vA1 LYS 126 HB3 0.03 0.06 0.14 -0.04 1.79 1.98 1a9vA1 LYS 126 HG2 0.03 0.22 -0.26 -0.04 1.46 1.40 1a9vA1 LYS 126 HG3 0.05 -0.25 -0.87 -0.04 1.46 0.35 1a9vA1 LYS 126 HD2 0.06 -0.05 -0.09 -0.04 1.69 1.57 1a9vA1 LYS 126 HD3 0.07 -0.01 -0.09 -0.04 1.68 1.61 1a9vA1 LYS 126 HE2 0.03 0.10 0.03 -0.04 2.99 3.11 1a9vA1 LYS 126 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1a9vA1 ILE 127 H 0.02 0.24 0.02 -0.55 8.25 7.99 1a9vA1 ILE 127 HA 0.02 0.08 0.77 -0.75 4.18 4.30 1a9vA1 ILE 127 HB 0.02 -0.05 -0.30 -0.04 1.89 1.52 1a9vA1 ILE 127 HG12 0.02 -0.08 0.10 -0.04 1.49 1.49 1a9vA1 ILE 127 HG13 0.02 0.05 0.13 -0.04 1.21 1.36 1a9vA1 ILE 127 HG23 0.02 -0.06 0.03 -0.04 0.93 0.88 1a9vA1 ILE 127 HD13 0.02 -0.00 -0.00 -0.04 0.88 0.85 1a9vA1 ARG 128 H 0.01 0.28 0.16 -0.55 8.46 8.36 1a9vA1 ARG 128 HA 0.01 0.07 0.54 -0.75 4.34 4.21 1a9vA1 ARG 128 HB2 0.01 0.05 -0.48 -0.04 1.90 1.44 1a9vA1 ARG 128 HB3 0.01 0.02 -0.11 -0.04 1.80 1.68 1a9vA1 ARG 128 HG2 0.01 -0.00 0.02 -0.04 1.67 1.65 1a9vA1 ARG 128 HG3 0.01 -0.23 0.18 -0.04 1.67 1.59 1a9vA1 ARG 128 HD2 0.01 -0.06 0.12 -0.04 3.22 3.25 1a9vA1 ARG 128 HD3 0.01 0.38 0.42 -0.04 3.22 3.99 1a9vA1 ASP 129 H 0.01 0.14 0.06 -0.55 8.40 8.06 1a9vA1 ASP 129 HA 0.01 0.05 0.21 -0.75 4.63 4.14 1a9vA1 ASP 129 HB2 0.01 0.14 -0.10 -0.04 2.71 2.71 1a9vA1 ASP 129 HB3 0.01 0.02 0.05 -0.04 2.70 2.73