============================================================================= 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 5.440 -4.193 15.046 -99.200 -91.000 HIS 22 0.900 -10.093 11.548 7.134 -99.200 -91.000 HIS 30 0.900 -19.103 10.680 -5.442 -99.200 -91.000 PHE 35 1.000 -7.604 0.826 -6.969 -99.200 -91.000 PHE 41 1.000 9.154 2.063 2.682 -99.200 -91.000 HIS 74 0.900 14.459 0.100 -10.916 -99.200 -91.000 TYR 75 0.840 11.063 4.184 -9.801 -99.200 -91.000 TYR 86 0.840 15.828 3.827 1.698 -99.200 -91.000 TYR 90 0.840 -1.217 0.414 -6.783 -99.200 -91.000 TRP 92 1.040 -2.412 0.557 -11.862 -99.200 -91.000 TRP6 92 1.020 -4.199 -0.736 -12.791 -99.200 -91.000 HIS 124 0.900 -5.942 1.691 0.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a9vA5 SER 1 HA 0.03 -0.06 0.18 -0.75 4.49 3.89 1a9vA5 SER 1 HB2 0.03 -0.01 0.14 -0.04 3.95 4.07 1a9vA5 SER 1 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 1a9vA5 GLN 2 H 0.04 0.04 0.12 -0.55 8.47 8.12 1a9vA5 GLN 2 HA 0.04 0.06 0.61 -0.75 4.36 4.31 1a9vA5 GLN 2 HB2 0.02 -0.06 0.13 -0.04 2.15 2.20 1a9vA5 GLN 2 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 1a9vA5 GLN 2 HG2 0.03 -0.01 0.05 -0.04 2.40 2.42 1a9vA5 GLN 2 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 1a9vA5 GLN 2 HE21 0.02 -0.02 0.05 -0.04 6.97 6.97 1a9vA5 GLN 2 HE22 0.02 0.00 0.05 -0.04 7.69 7.72 1a9vA5 VAL 3 H 0.04 0.16 0.14 -0.55 8.24 8.03 1a9vA5 VAL 3 HA 0.01 0.17 -0.16 -0.75 4.13 3.39 1a9vA5 VAL 3 HB 0.07 -0.15 -0.32 -0.04 2.12 1.68 1a9vA5 VAL 3 HG13 0.08 0.16 -0.28 -0.04 0.97 0.89 1a9vA5 VAL 3 HG23 0.07 0.07 -0.18 -0.04 0.95 0.86 1a9vA5 ASP 4 H 0.01 0.12 0.05 -0.55 8.40 8.04 1a9vA5 ASP 4 HA 0.01 0.10 0.70 -0.75 4.63 4.69 1a9vA5 ASP 4 HB2 -0.01 -0.07 -0.07 -0.04 2.71 2.53 1a9vA5 ASP 4 HB3 -0.01 0.26 0.14 -0.04 2.70 3.05 1a9vA5 VAL 5 H 0.02 0.24 0.27 -0.55 8.24 8.22 1a9vA5 VAL 5 HA 0.02 0.18 0.63 -0.75 4.13 4.21 1a9vA5 VAL 5 HB 0.04 0.06 -1.25 -0.04 2.12 0.92 1a9vA5 VAL 5 HG13 0.04 -0.05 -0.22 -0.04 0.97 0.71 1a9vA5 VAL 5 HG23 0.06 0.00 -0.06 -0.04 0.95 0.90 1a9vA5 LYS 6 H 0.01 0.48 0.28 -0.55 8.42 8.63 1a9vA5 LYS 6 HA 0.03 0.07 0.88 -0.75 4.32 4.54 1a9vA5 LYS 6 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 1a9vA5 LYS 6 HB3 0.01 0.05 0.07 -0.04 1.79 1.87 1a9vA5 LYS 6 HG2 0.01 0.30 -0.43 -0.04 1.46 1.30 1a9vA5 LYS 6 HG3 0.00 -0.01 -0.35 -0.04 1.46 1.06 1a9vA5 LYS 6 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.56 1a9vA5 LYS 6 HD3 -0.00 -0.00 -0.06 -0.04 1.68 1.57 1a9vA5 LYS 6 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1a9vA5 LYS 6 HE3 0.02 0.01 0.06 -0.04 2.99 3.04 1a9vA5 ASP 7 H 0.04 0.16 0.19 -0.55 8.40 8.25 1a9vA5 ASP 7 HA -0.00 0.28 0.69 -0.75 4.63 4.84 1a9vA5 ASP 7 HB2 0.07 0.04 0.12 -0.04 2.71 2.90 1a9vA5 ASP 7 HB3 0.10 0.08 0.21 -0.04 2.70 3.04 1a9vA5 CYS 8 H -0.06 0.33 0.23 -0.55 8.50 8.45 1a9vA5 CYS 8 HA -0.06 0.22 0.73 -0.75 4.58 4.72 1a9vA5 CYS 8 HB2 -0.05 0.03 0.07 -0.04 2.97 2.98 1a9vA5 CYS 8 HB3 -0.05 0.08 -0.21 -0.04 2.97 2.75 1a9vA5 ALA 9 H -0.12 -0.09 0.04 -0.55 8.40 7.69 1a9vA5 ALA 9 HA -0.09 0.32 0.91 -0.75 4.34 4.73 1a9vA5 ALA 9 HB3 -0.08 0.00 0.06 -0.04 1.41 1.35 1a9vA5 ASN 10 H -0.12 -0.04 0.07 -0.55 8.53 7.90 1a9vA5 ASN 10 HA -0.28 0.22 0.59 -0.75 4.76 4.54 1a9vA5 ASN 10 HB2 -0.07 0.19 -0.05 -0.04 2.88 2.91 1a9vA5 ASN 10 HB3 -0.05 -0.07 -0.09 -0.04 2.79 2.54 1a9vA5 ASN 10 HD21 0.04 0.02 -0.02 -0.04 7.03 7.02 1a9vA5 ASN 10 HD22 -0.00 0.04 0.02 -0.04 7.74 7.74 1a9vA5 HIS 11 H -0.59 0.13 0.01 -0.55 8.41 7.42 1a9vA5 HIS 11 HA 0.01 -0.02 0.36 -0.75 4.63 4.23 1a9vA5 HIS 11 HB2 0.01 0.15 -0.14 -0.04 3.26 3.24 1a9vA5 HIS 11 HB3 0.01 0.05 0.20 -0.04 3.20 3.42 1a9vA5 HIS 11 HD2 0.00 0.05 -0.11 -0.04 6.97 6.87 1a9vA5 HIS 11 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.74 1a9vA5 GLU 12 H 0.01 -0.28 -0.79 -0.55 8.60 6.99 1a9vA5 GLU 12 HA 0.07 0.21 0.73 -0.75 4.29 4.55 1a9vA5 GLU 12 HB2 0.01 -0.07 0.05 -0.04 2.09 2.04 1a9vA5 GLU 12 HB3 0.03 0.10 0.20 -0.04 1.99 2.27 1a9vA5 GLU 12 HG2 0.06 0.05 0.09 -0.04 2.34 2.49 1a9vA5 GLU 12 HG3 0.03 -0.07 0.06 -0.04 2.34 2.32 1a9vA5 ILE 13 H 0.09 -0.01 -0.52 -0.55 8.25 7.26 1a9vA5 ILE 13 HA 0.21 0.21 0.94 -0.75 4.18 4.78 1a9vA5 ILE 13 HB 0.07 -0.18 -0.06 -0.04 1.89 1.67 1a9vA5 ILE 13 HG12 0.24 0.13 -0.11 -0.04 1.49 1.71 1a9vA5 ILE 13 HG13 0.07 -0.01 -0.20 -0.04 1.21 1.04 1a9vA5 ILE 13 HG23 0.09 0.03 -0.24 -0.04 0.93 0.77 1a9vA5 ILE 13 HD13 0.03 0.01 -0.41 -0.04 0.88 0.46 1a9vA5 LYS 14 H 0.12 0.17 0.21 -0.55 8.42 8.36 1a9vA5 LYS 14 HA 0.05 0.10 0.56 -0.75 4.32 4.28 1a9vA5 LYS 14 HB2 0.03 -0.01 0.03 -0.04 1.87 1.87 1a9vA5 LYS 14 HB3 0.05 0.12 -0.28 -0.04 1.79 1.64 1a9vA5 LYS 14 HG2 0.02 -0.12 -0.42 -0.04 1.46 0.90 1a9vA5 LYS 14 HG3 0.04 0.03 0.13 -0.04 1.46 1.61 1a9vA5 LYS 14 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.50 1a9vA5 LYS 14 HD3 0.00 0.02 -0.12 -0.04 1.68 1.54 1a9vA5 LYS 14 HE2 -0.04 -0.04 -0.19 -0.04 2.99 2.68 1a9vA5 LYS 14 HE3 -0.06 -0.03 -0.14 -0.04 2.99 2.72 1a9vA5 LYS 15 H 0.08 0.42 0.32 -0.55 8.42 8.69 1a9vA5 LYS 15 HA 0.05 0.16 0.83 -0.75 4.32 4.61 1a9vA5 LYS 15 HB2 0.03 0.10 -0.28 -0.04 1.87 1.67 1a9vA5 LYS 15 HB3 0.02 -0.08 0.03 -0.04 1.79 1.73 1a9vA5 LYS 15 HG2 0.04 0.00 -0.19 -0.04 1.46 1.26 1a9vA5 LYS 15 HG3 0.04 -0.06 0.04 -0.04 1.46 1.45 1a9vA5 LYS 15 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1a9vA5 LYS 15 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 1a9vA5 LYS 15 HE2 0.03 0.17 -0.27 -0.04 2.99 2.88 1a9vA5 LYS 15 HE3 0.02 -0.06 -0.26 -0.04 2.99 2.65 1a9vA5 VAL 16 H 0.06 0.22 0.07 -0.55 8.24 8.04 1a9vA5 VAL 16 HA 0.09 0.27 1.03 -0.75 4.13 4.77 1a9vA5 VAL 16 HB 0.09 0.03 -0.04 -0.04 2.12 2.16 1a9vA5 VAL 16 HG13 0.11 0.01 -0.20 -0.04 0.97 0.85 1a9vA5 VAL 16 HG23 0.07 -0.01 -0.27 -0.04 0.95 0.69 1a9vA5 LEU 17 H 0.07 0.61 0.28 -0.55 8.37 8.78 1a9vA5 LEU 17 HA 0.06 0.16 0.81 -0.75 4.35 4.63 1a9vA5 LEU 17 HB2 0.05 -0.07 0.12 -0.04 1.64 1.70 1a9vA5 LEU 17 HB3 0.05 -0.03 0.03 -0.04 1.64 1.64 1a9vA5 LEU 17 HG 0.05 0.07 0.06 -0.04 1.64 1.77 1a9vA5 LEU 17 HD13 0.03 -0.06 0.00 -0.04 0.93 0.86 1a9vA5 LEU 17 HD23 0.06 -0.03 0.02 -0.04 0.89 0.89 1a9vA5 VAL 18 H 0.06 0.32 0.20 -0.55 8.24 8.28 1a9vA5 VAL 18 HA 0.02 0.28 0.90 -0.75 4.13 4.58 1a9vA5 VAL 18 HB 0.04 -0.02 0.01 -0.04 2.12 2.11 1a9vA5 VAL 18 HG13 -0.45 0.02 -0.08 -0.04 0.97 0.42 1a9vA5 VAL 18 HG23 0.14 0.04 -0.39 -0.04 0.95 0.70 1a9vA5 PRO 19 HA 0.01 0.05 0.43 -0.51 4.44 4.41 1a9vA5 PRO 19 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 1a9vA5 PRO 19 HB3 0.01 0.01 0.11 -0.04 2.02 2.12 1a9vA5 PRO 19 HG2 0.01 0.03 0.16 -0.04 2.03 2.19 1a9vA5 PRO 19 HG3 0.02 -0.00 0.13 -0.04 2.03 2.14 1a9vA5 PRO 19 HD2 -0.05 -0.02 0.15 -0.04 3.68 3.72 1a9vA5 PRO 19 HD3 0.02 0.32 0.29 -0.04 3.65 4.24 1a9vA5 GLY 20 H 0.01 0.14 0.06 -0.55 8.43 8.10 1a9vA5 GLY 20 HA2 0.04 -0.05 0.35 -0.51 4.01 3.84 1a9vA5 GLY 20 HA3 0.05 0.32 0.92 -0.51 4.01 4.80 1a9vA5 CYS 21 H 0.08 0.28 -0.18 -0.55 8.50 8.14 1a9vA5 CYS 21 HA 0.17 0.02 0.52 -0.75 4.58 4.54 1a9vA5 CYS 21 HB2 0.11 0.04 0.09 -0.04 2.97 3.17 1a9vA5 CYS 21 HB3 0.08 0.04 0.09 -0.04 2.97 3.14 1a9vA5 HIS 22 H 0.07 0.03 0.15 -0.55 8.41 8.12 1a9vA5 HIS 22 HA 0.03 0.22 0.73 -0.75 4.63 4.86 1a9vA5 HIS 22 HB2 0.02 0.11 0.13 -0.04 3.26 3.48 1a9vA5 HIS 22 HB3 0.02 0.05 -0.24 -0.04 3.20 3.00 1a9vA5 HIS 22 HD2 0.01 0.04 -0.03 -0.04 6.97 6.95 1a9vA5 HIS 22 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 1a9vA5 GLY 23 H -0.14 0.07 0.21 -0.55 8.43 8.03 1a9vA5 GLY 23 HA2 -0.07 0.12 0.30 -0.51 4.01 3.85 1a9vA5 GLY 23 HA3 -0.21 0.09 0.46 -0.51 4.01 3.84 1a9vA5 SER 24 H -0.08 0.20 0.14 -0.55 8.46 8.18 1a9vA5 SER 24 HA -0.03 0.06 0.45 -0.75 4.49 4.22 1a9vA5 SER 24 HB2 -0.04 0.02 0.00 -0.04 3.95 3.90 1a9vA5 SER 24 HB3 -0.02 0.03 0.14 -0.04 3.93 4.03 1a9vA5 GLU 25 H -0.14 -0.14 -0.61 -0.55 8.60 7.18 1a9vA5 GLU 25 HA -0.03 0.06 0.34 -0.75 4.29 3.91 1a9vA5 GLU 25 HB2 -0.26 -0.16 -0.04 -0.04 2.09 1.60 1a9vA5 GLU 25 HB3 -0.01 0.14 -0.03 -0.04 1.99 2.05 1a9vA5 GLU 25 HG2 0.01 0.07 0.05 -0.04 2.34 2.43 1a9vA5 GLU 25 HG3 -0.04 -0.02 -0.00 -0.04 2.34 2.24 1a9vA5 PRO 26 HA 0.03 0.09 0.62 -0.51 4.44 4.67 1a9vA5 PRO 26 HB2 0.03 0.04 -0.02 -0.04 2.28 2.29 1a9vA5 PRO 26 HB3 0.02 0.07 -0.02 -0.04 2.02 2.04 1a9vA5 PRO 26 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 1a9vA5 PRO 26 HG3 0.01 0.08 0.04 -0.04 2.03 2.11 1a9vA5 PRO 26 HD2 0.05 0.13 0.22 -0.04 3.68 4.04 1a9vA5 PRO 26 HD3 0.00 0.05 0.24 -0.04 3.65 3.90 1a9vA5 CYS 27 H 0.05 0.15 -0.00 -0.55 8.50 8.15 1a9vA5 CYS 27 HA 0.09 0.19 0.66 -0.75 4.58 4.77 1a9vA5 CYS 27 HB2 0.08 0.05 -0.24 -0.04 2.97 2.83 1a9vA5 CYS 27 HB3 0.12 0.14 -0.89 -0.04 2.97 2.31 1a9vA5 ILE 28 H 0.06 0.29 0.06 -0.55 8.25 8.11 1a9vA5 ILE 28 HA 0.05 0.34 0.53 -0.75 4.18 4.34 1a9vA5 ILE 28 HB 0.05 -0.03 0.19 -0.04 1.89 2.05 1a9vA5 ILE 28 HG12 0.05 0.03 -0.13 -0.04 1.49 1.39 1a9vA5 ILE 28 HG13 0.04 0.00 0.05 -0.04 1.21 1.26 1a9vA5 ILE 28 HG23 0.05 0.02 0.07 -0.04 0.93 1.02 1a9vA5 ILE 28 HD13 0.03 0.05 -0.07 -0.04 0.88 0.86 1a9vA5 ILE 29 H 0.07 0.36 -0.07 -0.55 8.25 8.06 1a9vA5 ILE 29 HA 0.08 -0.11 0.33 -0.75 4.18 3.73 1a9vA5 ILE 29 HB 0.08 0.07 0.15 -0.04 1.89 2.15 1a9vA5 ILE 29 HG12 0.07 0.04 -0.40 -0.04 1.49 1.16 1a9vA5 ILE 29 HG13 0.08 -0.07 0.02 -0.04 1.21 1.20 1a9vA5 ILE 29 HG23 0.07 0.02 -0.07 -0.04 0.93 0.91 1a9vA5 ILE 29 HD13 0.12 0.04 -0.07 -0.04 0.88 0.92 1a9vA5 HIS 30 H 0.15 0.01 0.18 -0.55 8.41 8.21 1a9vA5 HIS 30 HA 0.02 0.09 0.49 -0.75 4.63 4.47 1a9vA5 HIS 30 HB2 0.01 0.00 0.20 -0.04 3.26 3.44 1a9vA5 HIS 30 HB3 0.02 -0.06 0.30 -0.04 3.20 3.42 1a9vA5 HIS 30 HD2 0.01 0.04 -0.01 -0.04 6.97 6.97 1a9vA5 HIS 30 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.67 1a9vA5 ARG 31 H -0.13 0.13 0.20 -0.55 8.46 8.11 1a9vA5 ARG 31 HA -0.11 0.22 0.67 -0.75 4.34 4.36 1a9vA5 ARG 31 HB2 -0.70 -0.09 -0.02 -0.04 1.90 1.06 1a9vA5 ARG 31 HB3 -0.22 -0.06 0.08 -0.04 1.80 1.56 1a9vA5 ARG 31 HG2 -0.14 0.09 0.09 -0.04 1.67 1.66 1a9vA5 ARG 31 HG3 -0.46 -0.02 -0.70 -0.04 1.67 0.45 1a9vA5 ARG 31 HD2 -0.34 -0.06 -0.06 -0.04 3.22 2.72 1a9vA5 ARG 31 HD3 -0.12 -0.04 -0.02 -0.04 3.22 3.00 1a9vA5 GLY 32 H -0.05 0.63 0.28 -0.55 8.43 8.74 1a9vA5 GLY 32 HA2 -0.03 -0.21 0.61 -0.51 4.01 3.87 1a9vA5 GLY 32 HA3 -0.04 0.04 0.61 -0.51 4.01 4.11 1a9vA5 LYS 33 H 0.01 0.51 0.20 -0.55 8.42 8.59 1a9vA5 LYS 33 HA 0.13 0.32 1.11 -0.75 4.32 5.12 1a9vA5 LYS 33 HB2 0.18 0.12 0.07 -0.04 1.87 2.19 1a9vA5 LYS 33 HB3 0.47 -0.06 -0.07 -0.04 1.79 2.09 1a9vA5 LYS 33 HG2 0.07 -0.06 -0.60 -0.04 1.46 0.83 1a9vA5 LYS 33 HG3 0.13 -0.13 -0.27 -0.04 1.46 1.15 1a9vA5 LYS 33 HD2 0.17 0.11 -0.10 -0.04 1.69 1.83 1a9vA5 LYS 33 HD3 0.08 0.04 -0.43 -0.04 1.68 1.33 1a9vA5 LYS 33 HE2 0.09 0.01 -0.21 -0.04 2.99 2.85 1a9vA5 LYS 33 HE3 0.11 -0.08 -0.23 -0.04 2.99 2.75 1a9vA5 PRO 34 HA -0.48 0.19 0.80 -0.51 4.44 4.45 1a9vA5 PRO 34 HB2 -0.06 -0.02 -0.14 -0.04 2.28 2.03 1a9vA5 PRO 34 HB3 -0.13 -0.05 -0.04 -0.04 2.02 1.77 1a9vA5 PRO 34 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 1a9vA5 PRO 34 HG3 -0.03 0.03 -0.06 -0.04 2.03 1.92 1a9vA5 PRO 34 HD2 0.11 0.09 0.25 -0.04 3.68 4.08 1a9vA5 PRO 34 HD3 0.03 0.56 -0.19 -0.04 3.65 4.00 1a9vA5 PHE 35 H -0.27 0.52 0.11 -0.55 8.34 8.15 1a9vA5 PHE 35 HA 0.08 0.22 0.95 -0.75 4.62 5.11 1a9vA5 PHE 35 HB2 0.62 -0.04 0.19 -0.04 3.15 3.88 1a9vA5 PHE 35 HB3 0.21 -0.03 0.01 -0.04 3.06 3.22 1a9vA5 PHE 35 HD2 0.30 0.12 -0.43 -0.04 7.28 7.23 1a9vA5 PHE 35 HE2 0.20 -0.03 -0.22 -0.04 7.38 7.28 1a9vA5 PHE 35 HZ 0.17 -0.05 -0.10 -0.04 7.32 7.30 1a9vA5 GLN 36 H 0.13 0.26 -0.01 -0.55 8.47 8.30 1a9vA5 GLN 36 HA 0.17 0.32 1.08 -0.75 4.36 5.17 1a9vA5 GLN 36 HB2 0.05 0.02 0.17 -0.04 2.15 2.35 1a9vA5 GLN 36 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1a9vA5 GLN 36 HG2 0.01 0.02 -0.06 -0.04 2.40 2.33 1a9vA5 GLN 36 HG3 0.03 -0.05 -0.01 -0.04 2.39 2.32 1a9vA5 GLN 36 HE21 -0.03 -0.04 -0.35 -0.04 6.97 6.51 1a9vA5 GLN 36 HE22 -0.09 -0.10 -0.30 -0.04 7.69 7.15 1a9vA5 LEU 37 H 0.28 0.52 0.12 -0.55 8.37 8.74 1a9vA5 LEU 37 HA 0.08 0.33 1.05 -0.75 4.35 5.06 1a9vA5 LEU 37 HB2 0.18 0.00 -0.11 -0.04 1.64 1.67 1a9vA5 LEU 37 HB3 0.04 -0.03 -0.10 -0.04 1.64 1.51 1a9vA5 LEU 37 HG 0.30 0.02 0.13 -0.04 1.64 2.05 1a9vA5 LEU 37 HD13 0.15 -0.03 -0.28 -0.04 0.93 0.74 1a9vA5 LEU 37 HD23 0.27 -0.01 -0.12 -0.04 0.89 0.99 1a9vA5 GLU 38 H 0.10 0.74 0.31 -0.55 8.60 9.20 1a9vA5 GLU 38 HA 0.14 0.20 0.94 -0.75 4.29 4.81 1a9vA5 GLU 38 HB2 0.07 0.02 0.02 -0.04 2.09 2.15 1a9vA5 GLU 38 HB3 0.08 -0.03 -0.23 -0.04 1.99 1.77 1a9vA5 GLU 38 HG2 0.05 -0.01 -0.04 -0.04 2.34 2.31 1a9vA5 GLU 38 HG3 0.07 0.23 0.28 -0.04 2.34 2.87 1a9vA5 ALA 39 H 0.16 0.67 0.32 -0.55 8.40 9.01 1a9vA5 ALA 39 HA 0.10 0.30 1.08 -0.75 4.34 5.07 1a9vA5 ALA 39 HB3 0.22 -0.03 -0.10 -0.04 1.41 1.46 1a9vA5 VAL 40 H 0.06 0.54 0.39 -0.55 8.24 8.69 1a9vA5 VAL 40 HA -0.45 0.22 0.88 -0.75 4.13 4.02 1a9vA5 VAL 40 HB -0.11 -0.01 -0.08 -0.04 2.12 1.89 1a9vA5 VAL 40 HG13 -0.13 0.01 -0.16 -0.04 0.97 0.65 1a9vA5 VAL 40 HG23 -0.01 -0.02 0.08 -0.04 0.95 0.96 1a9vA5 PHE 41 H -0.84 0.58 0.23 -0.55 8.34 7.76 1a9vA5 PHE 41 HA 0.03 -0.03 0.63 -0.75 4.62 4.49 1a9vA5 PHE 41 HB2 0.05 0.35 0.10 -0.04 3.15 3.60 1a9vA5 PHE 41 HB3 0.04 -0.18 -0.02 -0.04 3.06 2.86 1a9vA5 PHE 41 HD2 0.09 -0.02 -0.30 -0.04 7.28 7.01 1a9vA5 PHE 41 HE2 0.11 -0.11 -0.08 -0.04 7.38 7.26 1a9vA5 PHE 41 HZ 0.07 -0.03 -0.42 -0.04 7.32 6.91 1a9vA5 GLU 42 H 0.10 0.13 0.04 -0.55 8.60 8.32 1a9vA5 GLU 42 HA -0.07 0.03 0.39 -0.75 4.29 3.88 1a9vA5 GLU 42 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 1a9vA5 GLU 42 HB3 0.05 0.03 -0.14 -0.04 1.99 1.88 1a9vA5 GLU 42 HG2 -0.01 -0.06 -0.21 -0.04 2.34 2.02 1a9vA5 GLU 42 HG3 -0.11 0.00 -0.49 -0.04 2.34 1.70 1a9vA5 ALA 43 H 0.03 0.38 0.02 -0.55 8.40 8.29 1a9vA5 ALA 43 HA 0.25 0.11 0.62 -0.75 4.34 4.56 1a9vA5 ALA 43 HB3 0.41 0.09 0.00 -0.04 1.41 1.87 1a9vA5 ASN 44 H 0.10 0.22 0.09 -0.55 8.53 8.39 1a9vA5 ASN 44 HA 0.06 0.23 1.18 -0.75 4.76 5.48 1a9vA5 ASN 44 HB2 0.04 -0.00 0.16 -0.04 2.88 3.04 1a9vA5 ASN 44 HB3 0.05 0.06 -0.12 -0.04 2.79 2.75 1a9vA5 ASN 44 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1a9vA5 ASN 44 HD22 0.03 -0.00 0.07 -0.04 7.74 7.80 1a9vA5 GLN 45 H 0.08 0.20 -0.38 -0.55 8.47 7.82 1a9vA5 GLN 45 HA 0.04 0.08 0.31 -0.75 4.36 4.03 1a9vA5 GLN 45 HB2 0.02 -0.18 0.27 -0.04 2.15 2.22 1a9vA5 GLN 45 HB3 0.03 0.30 0.37 -0.04 2.02 2.67 1a9vA5 GLN 45 HG2 0.05 -0.36 -0.75 -0.04 2.40 1.30 1a9vA5 GLN 45 HG3 0.03 0.09 -0.28 -0.04 2.39 2.19 1a9vA5 GLN 45 HE21 0.01 -0.05 -0.10 -0.04 6.97 6.79 1a9vA5 GLN 45 HE22 -0.00 0.03 -0.14 -0.04 7.69 7.54 1a9vA5 ASN 46 H 0.03 0.18 0.21 -0.55 8.53 8.40 1a9vA5 ASN 46 HA 0.04 0.27 1.03 -0.75 4.76 5.35 1a9vA5 ASN 46 HB2 0.03 -0.04 0.09 -0.04 2.88 2.91 1a9vA5 ASN 46 HB3 0.02 0.00 0.13 -0.04 2.79 2.89 1a9vA5 ASN 46 HD21 0.02 -0.04 0.03 -0.04 7.03 7.00 1a9vA5 ASN 46 HD22 0.02 0.04 -0.03 -0.04 7.74 7.73 1a9vA5 THR 47 H 0.01 0.59 0.32 -0.55 8.28 8.65 1a9vA5 THR 47 HA -0.01 0.06 0.58 -0.75 4.39 4.27 1a9vA5 THR 47 HB -0.02 0.10 0.07 -0.04 4.32 4.43 1a9vA5 THR 47 HG23 -0.03 0.05 -0.27 -0.04 1.22 0.93 1a9vA5 LYS 48 H -0.03 0.17 0.23 -0.55 8.42 8.24 1a9vA5 LYS 48 HA -0.03 0.08 1.00 -0.75 4.32 4.61 1a9vA5 LYS 48 HB2 -0.01 0.03 0.08 -0.04 1.87 1.93 1a9vA5 LYS 48 HB3 -0.01 0.06 0.18 -0.04 1.79 1.97 1a9vA5 LYS 48 HG2 -0.00 0.08 -0.02 -0.04 1.46 1.48 1a9vA5 LYS 48 HG3 -0.01 -0.15 -0.42 -0.04 1.46 0.84 1a9vA5 LYS 48 HD2 -0.00 -0.00 -0.03 -0.04 1.69 1.62 1a9vA5 LYS 48 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1a9vA5 LYS 48 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1a9vA5 LYS 48 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1a9vA5 THR 49 H -0.06 0.07 0.03 -0.55 8.28 7.78 1a9vA5 THR 49 HA -0.08 0.04 0.49 -0.75 4.39 4.08 1a9vA5 THR 49 HB -0.02 0.01 -0.09 -0.04 4.32 4.19 1a9vA5 THR 49 HG23 0.04 0.01 0.10 -0.04 1.22 1.33 1a9vA5 ALA 50 H -0.13 0.09 0.07 -0.55 8.40 7.89 1a9vA5 ALA 50 HA -0.06 0.36 0.92 -0.75 4.34 4.80 1a9vA5 ALA 50 HB3 -0.08 -0.02 -0.12 -0.04 1.41 1.15 1a9vA5 LYS 51 H -0.05 0.45 0.26 -0.55 8.42 8.52 1a9vA5 LYS 51 HA -0.03 0.15 0.31 -0.75 4.32 4.00 1a9vA5 LYS 51 HB2 -0.01 -0.05 0.15 -0.04 1.87 1.92 1a9vA5 LYS 51 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 1a9vA5 LYS 51 HG2 -0.03 0.06 0.06 -0.04 1.46 1.51 1a9vA5 LYS 51 HG3 -0.04 -0.09 0.12 -0.04 1.46 1.41 1a9vA5 LYS 51 HD2 -0.03 -0.04 -0.10 -0.04 1.69 1.48 1a9vA5 LYS 51 HD3 -0.03 0.00 -0.27 -0.04 1.68 1.35 1a9vA5 LYS 51 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1a9vA5 LYS 51 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1a9vA5 ILE 52 H 0.00 0.16 0.23 -0.55 8.25 8.10 1a9vA5 ILE 52 HA -0.02 0.16 0.88 -0.75 4.18 4.44 1a9vA5 ILE 52 HB 0.08 -0.07 0.05 -0.04 1.89 1.91 1a9vA5 ILE 52 HG12 0.04 0.07 -0.15 -0.04 1.49 1.41 1a9vA5 ILE 52 HG13 0.04 0.17 -0.19 -0.04 1.21 1.18 1a9vA5 ILE 52 HG23 0.08 -0.01 -0.19 -0.04 0.93 0.77 1a9vA5 ILE 52 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.87 1a9vA5 GLU 53 H -0.04 0.53 0.16 -0.55 8.60 8.70 1a9vA5 GLU 53 HA -0.04 0.10 0.87 -0.75 4.29 4.47 1a9vA5 GLU 53 HB2 -0.04 0.03 -0.17 -0.04 2.09 1.87 1a9vA5 GLU 53 HB3 -0.05 0.02 0.11 -0.04 1.99 2.03 1a9vA5 GLU 53 HG2 -0.05 -0.02 -0.10 -0.04 2.34 2.12 1a9vA5 GLU 53 HG3 -0.06 0.07 -0.44 -0.04 2.34 1.87 1a9vA5 ILE 54 H -0.08 0.17 0.06 -0.55 8.25 7.85 1a9vA5 ILE 54 HA -0.15 0.03 0.59 -0.75 4.18 3.89 1a9vA5 ILE 54 HB -0.31 -0.02 -0.03 -0.04 1.89 1.49 1a9vA5 ILE 54 HG12 -0.34 0.03 -0.21 -0.04 1.49 0.93 1a9vA5 ILE 54 HG13 -0.25 0.00 -0.31 -0.04 1.21 0.61 1a9vA5 ILE 54 HG23 -0.18 -0.03 0.10 -0.04 0.93 0.78 1a9vA5 ILE 54 HD13 -0.57 0.00 -0.14 -0.04 0.88 0.14 1a9vA5 LYS 55 H -0.14 0.46 0.16 -0.55 8.42 8.35 1a9vA5 LYS 55 HA -0.11 0.23 0.96 -0.75 4.32 4.64 1a9vA5 LYS 55 HB2 -0.08 -0.03 -0.07 -0.04 1.87 1.65 1a9vA5 LYS 55 HB3 -0.09 0.02 0.25 -0.04 1.79 1.93 1a9vA5 LYS 55 HG2 -0.07 0.08 0.04 -0.04 1.46 1.47 1a9vA5 LYS 55 HG3 -0.06 -0.04 -0.02 -0.04 1.46 1.29 1a9vA5 LYS 55 HD2 -0.09 0.04 -0.54 -0.04 1.69 1.06 1a9vA5 LYS 55 HD3 -0.06 -0.01 -0.14 -0.04 1.68 1.43 1a9vA5 LYS 55 HE2 -0.07 0.00 -0.01 -0.04 2.99 2.87 1a9vA5 LYS 55 HE3 -0.09 -0.07 0.05 -0.04 2.99 2.84 1a9vA5 ALA 56 H -0.14 0.39 0.11 -0.55 8.40 8.21 1a9vA5 ALA 56 HA -0.17 0.16 1.06 -0.75 4.34 4.64 1a9vA5 ALA 56 HB3 -0.22 -0.02 -0.06 -0.04 1.41 1.07 1a9vA5 SER 57 H -0.12 0.69 0.25 -0.55 8.46 8.73 1a9vA5 SER 57 HA -0.06 0.07 0.85 -0.75 4.49 4.60 1a9vA5 SER 57 HB2 -0.05 0.00 0.06 -0.04 3.95 3.92 1a9vA5 SER 57 HB3 -0.07 0.08 0.10 -0.04 3.93 4.00 1a9vA5 ILE 58 H -0.06 0.25 -0.28 -0.55 8.25 7.61 1a9vA5 ILE 58 HA -0.04 0.11 0.95 -0.75 4.18 4.44 1a9vA5 ILE 58 HB -0.04 0.03 -0.04 -0.04 1.89 1.80 1a9vA5 ILE 58 HG12 -0.02 0.06 0.06 -0.04 1.49 1.55 1a9vA5 ILE 58 HG13 -0.00 -0.06 -0.06 -0.04 1.21 1.05 1a9vA5 ILE 58 HG23 -0.12 -0.00 -0.28 -0.04 0.93 0.48 1a9vA5 ILE 58 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 1a9vA5 ASP 59 H -0.02 0.97 0.30 -0.55 8.40 9.11 1a9vA5 ASP 59 HA -0.01 0.06 0.41 -0.75 4.63 4.35 1a9vA5 ASP 59 HB2 0.00 0.05 0.22 -0.04 2.71 2.93 1a9vA5 ASP 59 HB3 0.00 0.01 0.13 -0.04 2.70 2.80 1a9vA5 GLY 60 H -0.02 0.11 -0.19 -0.55 8.43 7.79 1a9vA5 GLY 60 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1a9vA5 GLY 60 HA3 -0.01 0.13 0.49 -0.51 4.01 4.11 1a9vA5 LEU 61 H -0.01 0.75 -0.80 -0.55 8.37 7.76 1a9vA5 LEU 61 HA -0.01 0.15 0.72 -0.75 4.35 4.46 1a9vA5 LEU 61 HB2 0.00 0.11 0.01 -0.04 1.64 1.72 1a9vA5 LEU 61 HB3 0.00 -0.06 0.21 -0.04 1.64 1.74 1a9vA5 LEU 61 HG 0.00 0.03 0.03 -0.04 1.64 1.66 1a9vA5 LEU 61 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1a9vA5 LEU 61 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1a9vA5 GLU 62 H -0.03 0.20 -0.36 -0.55 8.60 7.87 1a9vA5 GLU 62 HA -0.06 -0.15 0.69 -0.75 4.29 4.02 1a9vA5 GLU 62 HB2 -0.05 -0.05 0.12 -0.04 2.09 2.06 1a9vA5 GLU 62 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 1a9vA5 GLU 62 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.28 1a9vA5 GLU 62 HG3 -0.05 0.15 -0.28 -0.04 2.34 2.12 1a9vA5 VAL 63 H -0.07 0.10 0.35 -0.55 8.24 8.07 1a9vA5 VAL 63 HA -0.04 0.04 0.50 -0.75 4.13 3.88 1a9vA5 VAL 63 HB -0.06 -0.01 0.09 -0.04 2.12 2.10 1a9vA5 VAL 63 HG13 -0.03 0.05 0.09 -0.04 0.97 1.04 1a9vA5 VAL 63 HG23 -0.14 0.01 0.09 -0.04 0.95 0.86 1a9vA5 ASP 64 H -0.05 0.16 0.09 -0.55 8.40 8.06 1a9vA5 ASP 64 HA -0.07 0.17 0.83 -0.75 4.63 4.80 1a9vA5 ASP 64 HB2 -0.04 0.12 -0.22 -0.04 2.71 2.53 1a9vA5 ASP 64 HB3 -0.03 -0.01 0.25 -0.04 2.70 2.86 1a9vA5 VAL 65 H -0.10 0.26 -0.00 -0.55 8.24 7.85 1a9vA5 VAL 65 HA -0.06 0.12 0.59 -0.75 4.13 4.02 1a9vA5 VAL 65 HB -0.06 0.04 -0.35 -0.04 2.12 1.71 1a9vA5 VAL 65 HG13 -0.17 -0.00 -0.14 -0.04 0.97 0.61 1a9vA5 VAL 65 HG23 -0.06 0.03 0.08 -0.04 0.95 0.96 1a9vA5 PRO 66 HA -0.06 0.00 0.66 -0.51 4.44 4.54 1a9vA5 PRO 66 HB2 0.00 0.04 0.08 -0.04 2.28 2.37 1a9vA5 PRO 66 HB3 -0.01 0.04 0.17 -0.04 2.02 2.18 1a9vA5 PRO 66 HG2 -0.01 0.05 0.17 -0.04 2.03 2.20 1a9vA5 PRO 66 HG3 -0.01 0.04 0.14 -0.04 2.03 2.16 1a9vA5 PRO 66 HD2 -0.05 0.12 0.27 -0.04 3.68 3.97 1a9vA5 PRO 66 HD3 -0.04 0.14 0.24 -0.04 3.65 3.95 1a9vA5 GLY 67 H 0.10 0.11 0.11 -0.55 8.43 8.20 1a9vA5 GLY 67 HA2 -0.84 0.21 0.80 -0.51 4.01 3.67 1a9vA5 GLY 67 HA3 -1.07 0.04 0.34 -0.51 4.01 2.81 1a9vA5 ILE 68 H 0.04 0.28 -0.04 -0.55 8.25 7.98 1a9vA5 ILE 68 HA 0.07 0.12 0.42 -0.75 4.18 4.04 1a9vA5 ILE 68 HB -0.08 0.14 -0.78 -0.04 1.89 1.13 1a9vA5 ILE 68 HG12 0.12 0.28 0.21 -0.04 1.49 2.06 1a9vA5 ILE 68 HG13 0.06 -0.24 0.11 -0.04 1.21 1.10 1a9vA5 ILE 68 HG23 0.20 -0.03 -0.31 -0.04 0.93 0.74 1a9vA5 ILE 68 HD13 -0.23 0.01 0.17 -0.04 0.88 0.78 1a9vA5 ASP 69 H 0.09 0.21 0.03 -0.55 8.40 8.19 1a9vA5 ASP 69 HA 0.13 0.20 0.94 -0.75 4.63 5.15 1a9vA5 ASP 69 HB2 0.11 0.02 0.04 -0.04 2.71 2.84 1a9vA5 ASP 69 HB3 0.25 0.02 0.23 -0.04 2.70 3.17 1a9vA5 PRO 70 HA 0.08 0.08 0.23 -0.51 4.44 4.32 1a9vA5 PRO 70 HB2 0.02 -0.23 0.23 -0.04 2.28 2.26 1a9vA5 PRO 70 HB3 0.05 0.17 0.28 -0.04 2.02 2.48 1a9vA5 PRO 70 HG2 0.06 0.00 0.07 -0.04 2.03 2.12 1a9vA5 PRO 70 HG3 0.05 0.11 0.14 -0.04 2.03 2.29 1a9vA5 PRO 70 HD2 0.09 0.36 0.38 -0.04 3.68 4.47 1a9vA5 PRO 70 HD3 0.09 0.06 -0.19 -0.04 3.65 3.58 1a9vA5 ASN 71 H 0.03 0.09 -0.87 -0.55 8.53 7.23 1a9vA5 ASN 71 HA -0.24 0.30 0.79 -0.75 4.76 4.86 1a9vA5 ASN 71 HB2 -0.70 0.03 0.21 -0.04 2.88 2.39 1a9vA5 ASN 71 HB3 -0.45 -0.04 0.08 -0.04 2.79 2.34 1a9vA5 ASN 71 HD21 0.19 0.04 0.01 -0.04 7.03 7.22 1a9vA5 ASN 71 HD22 0.11 0.05 -0.01 -0.04 7.74 7.85 1a9vA5 ALA 72 H -0.22 0.52 0.10 -0.55 8.40 8.25 1a9vA5 ALA 72 HA -0.80 0.14 0.45 -0.75 4.34 3.37 1a9vA5 ALA 72 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1a9vA5 CYS 73 H -0.65 0.01 -0.63 -0.55 8.50 6.68 1a9vA5 CYS 73 HA -0.19 0.30 0.53 -0.75 4.58 4.46 1a9vA5 CYS 73 HB2 -0.17 -0.09 0.02 -0.04 2.97 2.69 1a9vA5 CYS 73 HB3 -0.30 -0.08 0.11 -0.04 2.97 2.65 1a9vA5 HIS 74 H -1.20 0.25 -0.18 -0.55 8.41 6.74 1a9vA5 HIS 74 HA -0.07 0.14 0.50 -0.75 4.63 4.45 1a9vA5 HIS 74 HB2 0.11 0.05 0.06 -0.04 3.26 3.44 1a9vA5 HIS 74 HB3 0.04 -0.00 0.14 -0.04 3.20 3.34 1a9vA5 HIS 74 HD2 0.08 0.01 0.07 -0.04 6.97 7.07 1a9vA5 HIS 74 HE1 -0.08 -0.00 0.01 -0.04 7.75 7.63 1a9vA5 TYR 75 H -0.35 0.09 -1.08 -0.55 8.29 6.40 1a9vA5 TYR 75 HA 0.04 0.18 0.79 -0.75 4.56 4.82 1a9vA5 TYR 75 HB2 0.02 0.03 0.00 -0.04 3.06 3.07 1a9vA5 TYR 75 HB3 0.03 -0.02 0.08 -0.04 2.98 3.03 1a9vA5 TYR 75 HD2 0.04 0.18 -0.42 -0.04 7.15 6.91 1a9vA5 TYR 75 HE2 0.06 0.01 -0.09 -0.04 6.85 6.79 1a9vA5 MET 76 H -0.04 0.16 -0.12 -0.55 8.47 7.91 1a9vA5 MET 76 HA 0.06 0.02 0.74 -0.75 4.52 4.59 1a9vA5 MET 76 HB2 0.09 -0.03 0.05 -0.04 2.15 2.21 1a9vA5 MET 76 HB3 0.08 0.03 -0.29 -0.04 2.03 1.80 1a9vA5 MET 76 HG2 -0.07 -0.02 0.20 -0.04 2.63 2.71 1a9vA5 MET 76 HG3 0.01 0.01 -0.19 -0.04 2.56 2.35 1a9vA5 MET 76 HE3 -0.18 -0.08 -0.25 -0.04 2.10 1.55 1a9vA5 LYS 77 H 0.05 0.12 0.07 -0.55 8.42 8.11 1a9vA5 LYS 77 HA 0.03 -0.03 0.36 -0.75 4.32 3.93 1a9vA5 LYS 77 HB2 0.05 0.06 0.04 -0.04 1.87 1.98 1a9vA5 LYS 77 HB3 0.04 -0.02 0.14 -0.04 1.79 1.91 1a9vA5 LYS 77 HG2 0.07 -0.00 0.06 -0.04 1.46 1.54 1a9vA5 LYS 77 HG3 0.09 -0.11 -0.09 -0.04 1.46 1.31 1a9vA5 LYS 77 HD2 0.19 -0.02 0.02 -0.04 1.69 1.83 1a9vA5 LYS 77 HD3 0.08 0.10 0.06 -0.04 1.68 1.88 1a9vA5 LYS 77 HE2 0.06 -0.01 0.03 -0.04 2.99 3.02 1a9vA5 LYS 77 HE3 0.08 -0.03 0.04 -0.04 2.99 3.04 1a9vA5 CYS 78 H 0.01 0.04 0.16 -0.55 8.50 8.17 1a9vA5 CYS 78 HA -0.04 -0.03 0.61 -0.75 4.58 4.37 1a9vA5 CYS 78 HB2 -0.01 0.22 0.21 -0.04 2.97 3.35 1a9vA5 CYS 78 HB3 0.00 -0.04 0.09 -0.04 2.97 2.98 1a9vA5 PRO 79 HA -0.04 -0.01 0.53 -0.51 4.44 4.41 1a9vA5 PRO 79 HB2 -0.01 0.16 0.01 -0.04 2.28 2.40 1a9vA5 PRO 79 HB3 -0.01 -0.16 0.14 -0.04 2.02 1.95 1a9vA5 PRO 79 HG2 0.01 -0.00 -0.00 -0.04 2.03 1.99 1a9vA5 PRO 79 HG3 0.00 -0.01 0.05 -0.04 2.03 2.03 1a9vA5 PRO 79 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1a9vA5 PRO 79 HD3 0.00 0.09 0.32 -0.04 3.65 4.03 1a9vA5 LEU 80 H -0.08 0.36 0.32 -0.55 8.37 8.42 1a9vA5 LEU 80 HA 0.10 0.19 0.77 -0.75 4.35 4.66 1a9vA5 LEU 80 HB2 -0.27 -0.12 0.09 -0.04 1.64 1.30 1a9vA5 LEU 80 HB3 -0.51 0.03 -0.04 -0.04 1.64 1.08 1a9vA5 LEU 80 HG -0.97 0.06 -0.08 -0.04 1.64 0.61 1a9vA5 LEU 80 HD13 -0.08 0.07 -0.39 -0.04 0.93 0.49 1a9vA5 LEU 80 HD23 -0.50 -0.03 -0.17 -0.04 0.89 0.15 1a9vA5 VAL 81 H 0.18 0.22 0.21 -0.55 8.24 8.31 1a9vA5 VAL 81 HA 0.07 0.02 0.97 -0.75 4.13 4.44 1a9vA5 VAL 81 HB 0.07 0.03 0.07 -0.04 2.12 2.25 1a9vA5 VAL 81 HG13 0.04 0.00 0.02 -0.04 0.97 0.99 1a9vA5 VAL 81 HG23 0.05 0.03 -0.10 -0.04 0.95 0.89 1a9vA5 LYS 82 H 0.07 0.07 0.04 -0.55 8.42 8.04 1a9vA5 LYS 82 HA 0.10 -0.09 0.36 -0.75 4.32 3.93 1a9vA5 LYS 82 HB2 0.05 -0.17 -0.07 -0.04 1.87 1.63 1a9vA5 LYS 82 HB3 0.04 0.00 0.06 -0.04 1.79 1.85 1a9vA5 LYS 82 HG2 0.05 0.18 -0.02 -0.04 1.46 1.63 1a9vA5 LYS 82 HG3 0.04 0.02 -0.60 -0.04 1.46 0.88 1a9vA5 LYS 82 HD2 0.03 0.04 -0.15 -0.04 1.69 1.56 1a9vA5 LYS 82 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.54 1a9vA5 LYS 82 HE2 0.03 -0.01 -0.44 -0.04 2.99 2.52 1a9vA5 LYS 82 HE3 0.03 0.08 -0.27 -0.04 2.99 2.78 1a9vA5 GLY 83 H 0.06 0.49 0.35 -0.55 8.43 8.79 1a9vA5 GLY 83 HA2 -0.00 0.01 0.38 -0.51 4.01 3.88 1a9vA5 GLY 83 HA3 -0.01 0.14 0.80 -0.51 4.01 4.44 1a9vA5 GLN 84 H -0.01 0.40 0.05 -0.55 8.47 8.37 1a9vA5 GLN 84 HA -0.23 0.00 0.62 -0.75 4.36 4.00 1a9vA5 GLN 84 HB2 -0.05 -0.02 0.18 -0.04 2.15 2.22 1a9vA5 GLN 84 HB3 -0.43 0.06 0.07 -0.04 2.02 1.68 1a9vA5 GLN 84 HG2 -0.05 -0.05 0.01 -0.04 2.40 2.27 1a9vA5 GLN 84 HG3 0.03 0.28 0.05 -0.04 2.39 2.71 1a9vA5 GLN 84 HE21 0.07 0.04 0.07 -0.04 6.97 7.12 1a9vA5 GLN 84 HE22 0.05 0.01 0.03 -0.04 7.69 7.74 1a9vA5 GLN 85 H -0.34 0.12 0.26 -0.55 8.47 7.97 1a9vA5 GLN 85 HA -0.30 -0.01 0.36 -0.75 4.36 3.65 1a9vA5 GLN 85 HB2 -0.19 -0.03 -0.02 -0.04 2.15 1.87 1a9vA5 GLN 85 HB3 -0.19 0.04 0.15 -0.04 2.02 1.97 1a9vA5 GLN 85 HG2 -0.25 -0.01 -0.02 -0.04 2.40 2.08 1a9vA5 GLN 85 HG3 -0.19 -0.02 -0.31 -0.04 2.39 1.82 1a9vA5 GLN 85 HE21 -0.06 0.01 -0.03 -0.04 6.97 6.85 1a9vA5 GLN 85 HE22 -0.07 0.00 -0.06 -0.04 7.69 7.52 1a9vA5 TYR 86 H -0.35 0.33 0.09 -0.55 8.29 7.81 1a9vA5 TYR 86 HA -0.16 0.11 0.77 -0.75 4.56 4.53 1a9vA5 TYR 86 HB2 0.15 0.17 0.08 -0.04 3.06 3.42 1a9vA5 TYR 86 HB3 0.21 -0.06 -0.07 -0.04 2.98 3.02 1a9vA5 TYR 86 HD2 0.05 -0.09 0.02 -0.04 7.15 7.09 1a9vA5 TYR 86 HE2 0.02 -0.05 -0.09 -0.04 6.85 6.69 1a9vA5 ASP 87 H -0.08 0.21 0.11 -0.55 8.40 8.09 1a9vA5 ASP 87 HA -0.73 0.33 1.28 -0.75 4.63 4.76 1a9vA5 ASP 87 HB2 -0.05 0.06 -0.10 -0.04 2.71 2.58 1a9vA5 ASP 87 HB3 -0.18 -0.10 -0.10 -0.04 2.70 2.28 1a9vA5 ILE 88 H 0.36 0.51 0.33 -0.55 8.25 8.90 1a9vA5 ILE 88 HA 0.23 0.17 0.84 -0.75 4.18 4.67 1a9vA5 ILE 88 HB 0.58 0.00 -0.08 -0.04 1.89 2.34 1a9vA5 ILE 88 HG12 0.12 -0.06 -0.09 -0.04 1.49 1.42 1a9vA5 ILE 88 HG13 0.18 -0.10 0.10 -0.04 1.21 1.35 1a9vA5 ILE 88 HG23 0.27 -0.01 -0.12 -0.04 0.93 1.02 1a9vA5 ILE 88 HD13 0.12 0.02 -0.08 -0.04 0.88 0.91 1a9vA5 LYS 89 H 0.18 0.19 0.15 -0.55 8.42 8.39 1a9vA5 LYS 89 HA 0.17 0.29 0.92 -0.75 4.32 4.95 1a9vA5 LYS 89 HB2 0.11 -0.04 -0.20 -0.04 1.87 1.71 1a9vA5 LYS 89 HB3 0.10 -0.02 -0.12 -0.04 1.79 1.70 1a9vA5 LYS 89 HG2 0.11 0.12 0.08 -0.04 1.46 1.73 1a9vA5 LYS 89 HG3 0.09 0.02 -0.18 -0.04 1.46 1.35 1a9vA5 LYS 89 HD2 0.05 -0.03 -0.12 -0.04 1.69 1.56 1a9vA5 LYS 89 HD3 0.06 0.02 -0.15 -0.04 1.68 1.56 1a9vA5 LYS 89 HE2 0.05 -0.00 -0.14 -0.04 2.99 2.86 1a9vA5 LYS 89 HE3 0.03 -0.01 -0.10 -0.04 2.99 2.88 1a9vA5 TYR 90 H 0.22 0.58 0.17 -0.55 8.29 8.71 1a9vA5 TYR 90 HA 0.13 0.07 0.72 -0.75 4.56 4.73 1a9vA5 TYR 90 HB2 0.10 -0.01 -0.27 -0.04 3.06 2.85 1a9vA5 TYR 90 HB3 0.14 -0.06 0.09 -0.04 2.98 3.11 1a9vA5 TYR 90 HD2 0.16 0.02 -0.12 -0.04 7.15 7.17 1a9vA5 TYR 90 HE2 0.22 -0.24 -0.02 -0.04 6.85 6.77 1a9vA5 THR 91 H -0.15 0.17 0.11 -0.55 8.28 7.86 1a9vA5 THR 91 HA 0.09 0.33 1.02 -0.75 4.39 5.08 1a9vA5 THR 91 HB 0.02 -0.00 -0.03 -0.04 4.32 4.27 1a9vA5 THR 91 HG23 -0.04 -0.01 0.10 -0.04 1.22 1.23 1a9vA5 TRP 92 H 0.14 0.38 0.06 -0.55 7.97 8.00 1a9vA5 TRP 92 HA -0.21 0.13 0.88 -0.75 4.62 4.67 1a9vA5 TRP 92 HB2 -0.75 0.04 -0.16 -0.04 3.23 2.32 1a9vA5 TRP 92 HB3 0.09 -0.04 0.15 -0.04 3.23 3.39 1a9vA5 TRP 92 HD1 -0.29 0.16 -0.07 -0.04 7.22 6.99 1a9vA5 TRP 92 HE1 -0.03 -0.05 -0.04 -0.04 10.20 10.04 1a9vA5 TRP 92 HE3 0.01 -0.01 -0.14 -0.04 7.59 7.41 1a9vA5 TRP 92 HZ2 0.03 -0.03 0.02 -0.04 7.44 7.42 1a9vA5 TRP 92 HZ3 0.08 -0.06 0.04 -0.04 7.13 7.15 1a9vA5 TRP 92 HH2 0.05 -0.05 0.01 -0.04 7.19 7.15 1a9vA5 ASN 93 H -0.49 0.10 0.10 -0.55 8.53 7.69 1a9vA5 ASN 93 HA -0.31 -0.01 0.55 -0.75 4.76 4.23 1a9vA5 ASN 93 HB2 -0.21 0.03 0.04 -0.04 2.88 2.70 1a9vA5 ASN 93 HB3 -0.26 -0.04 0.08 -0.04 2.79 2.53 1a9vA5 ASN 93 HD21 -0.40 -0.00 -0.04 -0.04 7.03 6.55 1a9vA5 ASN 93 HD22 -0.37 -0.01 0.03 -0.04 7.74 7.34 1a9vA5 VAL 94 H -0.22 0.22 0.10 -0.55 8.24 7.78 1a9vA5 VAL 94 HA 0.00 0.04 0.66 -0.75 4.13 4.08 1a9vA5 VAL 94 HB -0.51 0.08 -0.12 -0.04 2.12 1.52 1a9vA5 VAL 94 HG13 0.34 -0.02 -0.13 -0.04 0.97 1.12 1a9vA5 VAL 94 HG23 0.53 -0.04 0.06 -0.04 0.95 1.46 1a9vA5 PRO 95 HA 0.00 0.03 0.30 -0.51 4.44 4.26 1a9vA5 PRO 95 HB2 0.05 -0.08 0.08 -0.04 2.28 2.29 1a9vA5 PRO 95 HB3 0.04 0.07 0.15 -0.04 2.02 2.25 1a9vA5 PRO 95 HG2 0.13 0.01 0.07 -0.04 2.03 2.21 1a9vA5 PRO 95 HG3 0.10 0.09 0.09 -0.04 2.03 2.28 1a9vA5 PRO 95 HD2 0.19 0.16 0.25 -0.04 3.68 4.24 1a9vA5 PRO 95 HD3 0.08 0.13 0.19 -0.04 3.65 4.00 1a9vA5 LYS 96 H -0.00 0.15 0.21 -0.55 8.42 8.22 1a9vA5 LYS 96 HA -0.01 -0.00 0.77 -0.75 4.32 4.33 1a9vA5 LYS 96 HB2 -0.02 -0.00 0.20 -0.04 1.87 2.01 1a9vA5 LYS 96 HB3 -0.04 0.02 0.13 -0.04 1.79 1.86 1a9vA5 LYS 96 HG2 -0.04 0.05 0.06 -0.04 1.46 1.49 1a9vA5 LYS 96 HG3 -0.04 -0.02 0.15 -0.04 1.46 1.52 1a9vA5 LYS 96 HD2 -0.03 0.19 -0.25 -0.04 1.69 1.55 1a9vA5 LYS 96 HD3 -0.02 -0.06 0.12 -0.04 1.68 1.67 1a9vA5 LYS 96 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 1a9vA5 LYS 96 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.88 1a9vA5 ILE 97 H 0.02 0.01 -0.11 -0.55 8.25 7.61 1a9vA5 ILE 97 HA 0.02 0.26 0.66 -0.75 4.18 4.37 1a9vA5 ILE 97 HB -0.01 -0.12 -0.29 -0.04 1.89 1.43 1a9vA5 ILE 97 HG12 0.01 0.12 0.11 -0.04 1.49 1.69 1a9vA5 ILE 97 HG13 -0.02 0.03 0.06 -0.04 1.21 1.24 1a9vA5 ILE 97 HG23 0.01 0.00 0.02 -0.04 0.93 0.92 1a9vA5 ILE 97 HD13 0.00 -0.01 0.03 -0.04 0.88 0.87 1a9vA5 ALA 98 H 0.06 0.10 -0.21 -0.55 8.40 7.80 1a9vA5 ALA 98 HA 0.04 0.05 0.49 -0.75 4.34 4.17 1a9vA5 ALA 98 HB3 0.08 -0.01 0.06 -0.04 1.41 1.49 1a9vA5 PRO 99 HA 0.03 0.09 0.32 -0.51 4.44 4.37 1a9vA5 PRO 99 HB2 0.04 0.01 -0.13 -0.04 2.28 2.16 1a9vA5 PRO 99 HB3 0.04 0.04 -0.01 -0.04 2.02 2.05 1a9vA5 PRO 99 HG2 0.09 0.07 -0.15 -0.04 2.03 2.01 1a9vA5 PRO 99 HG3 0.13 0.06 -0.06 -0.04 2.03 2.11 1a9vA5 PRO 99 HD2 0.09 -0.10 -0.01 -0.04 3.68 3.63 1a9vA5 PRO 99 HD3 0.11 0.12 0.07 -0.04 3.65 3.91 1a9vA5 LYS 100 H 0.02 0.12 -0.01 -0.55 8.42 7.99 1a9vA5 LYS 100 HA 0.02 0.30 0.84 -0.75 4.32 4.72 1a9vA5 LYS 100 HB2 0.01 -0.08 0.07 -0.04 1.87 1.83 1a9vA5 LYS 100 HB3 0.02 0.06 -0.01 -0.04 1.79 1.81 1a9vA5 LYS 100 HG2 0.01 -0.05 0.07 -0.04 1.46 1.46 1a9vA5 LYS 100 HG3 0.01 0.02 -0.00 -0.04 1.46 1.45 1a9vA5 LYS 100 HD2 0.02 0.15 -1.26 -0.04 1.69 0.56 1a9vA5 LYS 100 HD3 0.02 0.01 0.00 -0.04 1.68 1.68 1a9vA5 LYS 100 HE2 0.01 -0.10 -0.03 -0.04 2.99 2.83 1a9vA5 LYS 100 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 1a9vA5 SER 101 H 0.03 0.27 -0.08 -0.55 8.46 8.12 1a9vA5 SER 101 HA 0.03 -0.05 0.21 -0.75 4.49 3.93 1a9vA5 SER 101 HB2 0.04 0.01 -0.11 -0.04 3.95 3.84 1a9vA5 SER 101 HB3 0.04 0.13 -0.01 -0.04 3.93 4.05 1a9vA5 GLU 102 H 0.02 0.03 0.34 -0.55 8.60 8.45 1a9vA5 GLU 102 HA 0.01 0.13 0.64 -0.75 4.29 4.32 1a9vA5 GLU 102 HB2 0.01 -0.18 0.01 -0.04 2.09 1.89 1a9vA5 GLU 102 HB3 0.01 -0.06 -0.20 -0.04 1.99 1.69 1a9vA5 GLU 102 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 1a9vA5 GLU 102 HG3 0.02 0.01 -1.15 -0.04 2.34 1.18 1a9vA5 ASN 103 H 0.01 0.28 0.22 -0.55 8.53 8.49 1a9vA5 ASN 103 HA -0.00 0.21 0.83 -0.75 4.76 5.05 1a9vA5 ASN 103 HB2 -0.00 0.23 -0.62 -0.04 2.88 2.45 1a9vA5 ASN 103 HB3 -0.00 -0.02 0.11 -0.04 2.79 2.84 1a9vA5 ASN 103 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 1a9vA5 ASN 103 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 1a9vA5 VAL 104 H -0.01 0.28 0.21 -0.55 8.24 8.17 1a9vA5 VAL 104 HA -0.04 0.49 1.24 -0.75 4.13 5.06 1a9vA5 VAL 104 HB -0.02 0.21 0.17 -0.04 2.12 2.45 1a9vA5 VAL 104 HG13 -0.08 0.03 -0.26 -0.04 0.97 0.62 1a9vA5 VAL 104 HG23 -0.01 -0.03 -0.33 -0.04 0.95 0.54 1a9vA5 VAL 105 H -0.08 0.51 0.32 -0.55 8.24 8.45 1a9vA5 VAL 105 HA -0.11 0.17 0.92 -0.75 4.13 4.35 1a9vA5 VAL 105 HB -0.07 -0.06 0.07 -0.04 2.12 2.02 1a9vA5 VAL 105 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.78 1a9vA5 VAL 105 HG23 -0.04 0.04 -0.28 -0.04 0.95 0.64 1a9vA5 VAL 106 H -0.31 0.44 0.20 -0.55 8.24 8.03 1a9vA5 VAL 106 HA -0.22 0.16 1.01 -0.75 4.13 4.33 1a9vA5 VAL 106 HB -0.53 0.02 -0.11 -0.04 2.12 1.46 1a9vA5 VAL 106 HG13 -0.71 -0.01 -0.21 -0.04 0.97 -0.00 1a9vA5 VAL 106 HG23 -0.28 0.02 -0.20 -0.04 0.95 0.45 1a9vA5 THR 107 H -0.17 0.62 0.24 -0.55 8.28 8.42 1a9vA5 THR 107 HA -0.10 0.10 0.83 -0.75 4.39 4.45 1a9vA5 THR 107 HB -0.09 0.00 0.19 -0.04 4.32 4.38 1a9vA5 THR 107 HG23 -0.07 -0.01 -0.13 -0.04 1.22 0.98 1a9vA5 VAL 108 H -0.08 0.64 0.20 -0.55 8.24 8.45 1a9vA5 VAL 108 HA -0.09 0.38 1.19 -0.75 4.13 4.85 1a9vA5 VAL 108 HB -0.04 0.02 -0.04 -0.04 2.12 2.02 1a9vA5 VAL 108 HG13 -0.08 0.03 -0.41 -0.04 0.97 0.47 1a9vA5 VAL 108 HG23 -0.16 -0.06 -0.32 -0.04 0.95 0.37 1a9vA5 LYS 109 H -0.07 0.63 0.27 -0.55 8.42 8.70 1a9vA5 LYS 109 HA -0.10 0.27 1.07 -0.75 4.32 4.80 1a9vA5 LYS 109 HB2 -0.08 -0.05 -0.17 -0.04 1.87 1.52 1a9vA5 LYS 109 HB3 -0.07 0.07 -0.03 -0.04 1.79 1.72 1a9vA5 LYS 109 HG2 -0.12 -0.00 -0.25 -0.04 1.46 1.05 1a9vA5 LYS 109 HG3 -0.08 -0.02 -0.22 -0.04 1.46 1.10 1a9vA5 LYS 109 HD2 -0.07 0.04 -0.30 -0.04 1.69 1.32 1a9vA5 LYS 109 HD3 -0.09 -0.13 -1.42 -0.04 1.68 -0.00 1a9vA5 LYS 109 HE2 -0.08 -0.14 -0.29 -0.04 2.99 2.44 1a9vA5 LYS 109 HE3 -0.07 0.02 -0.18 -0.04 2.99 2.72 1a9vA5 VAL 110 H -0.21 0.60 0.29 -0.55 8.24 8.37 1a9vA5 VAL 110 HA -0.09 0.22 0.84 -0.75 4.13 4.35 1a9vA5 VAL 110 HB -0.51 -0.06 0.17 -0.04 2.12 1.68 1a9vA5 VAL 110 HG13 -0.17 0.04 -0.27 -0.04 0.97 0.53 1a9vA5 VAL 110 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.77 1a9vA5 MET 111 H -0.07 0.43 -0.06 -0.55 8.47 8.21 1a9vA5 MET 111 HA -0.07 -0.12 0.66 -0.75 4.52 4.23 1a9vA5 MET 111 HB2 -0.05 0.07 -0.13 -0.04 2.15 1.99 1a9vA5 MET 111 HB3 -0.05 0.02 0.05 -0.04 2.03 2.01 1a9vA5 MET 111 HG2 -0.04 0.05 -0.17 -0.04 2.63 2.42 1a9vA5 MET 111 HG3 -0.04 0.02 -0.05 -0.04 2.56 2.45 1a9vA5 MET 111 HE3 -0.03 0.02 -0.07 -0.04 2.10 1.98 1a9vA5 GLY 112 H -0.06 0.41 -0.05 -0.55 8.43 8.19 1a9vA5 GLY 112 HA2 -0.06 0.16 0.76 -0.51 4.01 4.37 1a9vA5 GLY 112 HA3 -0.05 0.05 0.50 -0.51 4.01 4.00 1a9vA5 ASP 113 H -0.03 0.17 0.26 -0.55 8.40 8.25 1a9vA5 ASP 113 HA -0.02 0.14 0.59 -0.75 4.63 4.58 1a9vA5 ASP 113 HB2 -0.02 0.01 0.27 -0.04 2.71 2.93 1a9vA5 ASP 113 HB3 -0.03 -0.20 0.37 -0.04 2.70 2.80 1a9vA5 ASP 114 H -0.02 -0.09 -0.25 -0.55 8.40 7.49 1a9vA5 ASP 114 HA -0.01 0.27 0.92 -0.75 4.63 5.06 1a9vA5 ASP 114 HB2 -0.01 0.05 0.07 -0.04 2.71 2.78 1a9vA5 ASP 114 HB3 -0.01 0.04 -0.07 -0.04 2.70 2.63 1a9vA5 GLY 115 H -0.03 -0.12 -0.29 -0.55 8.43 7.45 1a9vA5 GLY 115 HA2 -0.03 -0.10 0.29 -0.51 4.01 3.66 1a9vA5 GLY 115 HA3 -0.03 0.22 0.63 -0.51 4.01 4.33 1a9vA5 VAL 116 H -0.04 -0.08 0.17 -0.55 8.24 7.74 1a9vA5 VAL 116 HA -0.07 0.07 0.35 -0.75 4.13 3.73 1a9vA5 VAL 116 HB -0.04 0.27 0.49 -0.04 2.12 2.80 1a9vA5 VAL 116 HG13 -0.03 -0.05 -0.38 -0.04 0.97 0.47 1a9vA5 VAL 116 HG23 -0.05 -0.03 -0.09 -0.04 0.95 0.74 1a9vA5 LEU 117 H -0.11 0.08 0.12 -0.55 8.37 7.92 1a9vA5 LEU 117 HA -0.06 0.07 0.58 -0.75 4.35 4.18 1a9vA5 LEU 117 HB2 -0.13 -0.27 -0.82 -0.04 1.64 0.38 1a9vA5 LEU 117 HB3 -0.32 -0.02 -0.04 -0.04 1.64 1.22 1a9vA5 LEU 117 HG -0.09 0.00 -0.20 -0.04 1.64 1.31 1a9vA5 LEU 117 HD13 -0.04 0.02 -0.19 -0.04 0.93 0.68 1a9vA5 LEU 117 HD23 -0.01 -0.02 0.06 -0.04 0.89 0.88 1a9vA5 ALA 118 H -0.26 0.37 0.23 -0.55 8.40 8.19 1a9vA5 ALA 118 HA -0.12 -0.05 0.45 -0.75 4.34 3.87 1a9vA5 ALA 118 HB3 -0.50 0.07 -0.19 -0.04 1.41 0.74 1a9vA5 CYS 119 H -0.08 0.04 0.11 -0.55 8.50 8.03 1a9vA5 CYS 119 HA -0.09 0.37 1.21 -0.75 4.58 5.32 1a9vA5 CYS 119 HB2 -0.07 0.15 -0.17 -0.04 2.97 2.83 1a9vA5 CYS 119 HB3 -0.09 -0.08 -0.24 -0.04 2.97 2.52 1a9vA5 ALA 120 H -0.04 0.73 0.30 -0.55 8.40 8.85 1a9vA5 ALA 120 HA -0.01 0.28 0.90 -0.75 4.34 4.75 1a9vA5 ALA 120 HB3 0.03 -0.02 -0.21 -0.04 1.41 1.17 1a9vA5 ILE 121 H -0.02 0.70 0.34 -0.55 8.25 8.72 1a9vA5 ILE 121 HA -0.10 0.23 1.18 -0.75 4.18 4.74 1a9vA5 ILE 121 HB -0.06 -0.10 0.01 -0.04 1.89 1.70 1a9vA5 ILE 121 HG12 -0.10 0.02 -0.28 -0.04 1.49 1.08 1a9vA5 ILE 121 HG13 -0.07 -0.06 -0.13 -0.04 1.21 0.91 1a9vA5 ILE 121 HG23 -0.03 0.01 0.08 -0.04 0.93 0.95 1a9vA5 ILE 121 HD13 -0.08 0.03 -0.26 -0.04 0.88 0.52 1a9vA5 ALA 122 H -0.18 0.48 0.32 -0.55 8.40 8.47 1a9vA5 ALA 122 HA -0.01 0.21 0.88 -0.75 4.34 4.67 1a9vA5 ALA 122 HB3 0.07 -0.01 -0.01 -0.04 1.41 1.42 1a9vA5 THR 123 H 0.06 0.18 0.17 -0.55 8.28 8.14 1a9vA5 THR 123 HA -0.03 0.17 0.80 -0.75 4.39 4.58 1a9vA5 THR 123 HB 0.03 0.02 -0.01 -0.04 4.32 4.33 1a9vA5 THR 123 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 1a9vA5 HIS 124 H 0.26 0.01 0.03 -0.55 8.41 8.17 1a9vA5 HIS 124 HA 0.04 0.05 0.37 -0.75 4.63 4.34 1a9vA5 HIS 124 HB2 -0.04 0.22 -0.47 -0.04 3.26 2.93 1a9vA5 HIS 124 HB3 -0.01 0.07 -0.03 -0.04 3.20 3.18 1a9vA5 HIS 124 HD2 -0.13 0.03 -0.13 -0.04 6.97 6.70 1a9vA5 HIS 124 HE1 0.03 0.01 -0.14 -0.04 7.75 7.61 1a9vA5 ALA 125 H 0.10 0.99 0.21 -0.55 8.40 9.16 1a9vA5 ALA 125 HA 0.08 0.14 0.74 -0.75 4.34 4.54 1a9vA5 ALA 125 HB3 0.08 0.01 -0.05 -0.04 1.41 1.41 1a9vA5 LYS 126 H 0.05 0.57 0.23 -0.55 8.42 8.72 1a9vA5 LYS 126 HA 0.03 0.06 0.83 -0.75 4.32 4.48 1a9vA5 LYS 126 HB2 0.03 -0.07 -0.05 -0.04 1.87 1.74 1a9vA5 LYS 126 HB3 0.02 -0.00 0.06 -0.04 1.79 1.83 1a9vA5 LYS 126 HG2 0.03 0.03 -0.56 -0.04 1.46 0.92 1a9vA5 LYS 126 HG3 0.02 -0.05 -0.05 -0.04 1.46 1.34 1a9vA5 LYS 126 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 1a9vA5 LYS 126 HD3 -0.00 0.27 0.12 -0.04 1.68 2.03 1a9vA5 LYS 126 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1a9vA5 LYS 126 HE3 0.00 0.15 0.03 -0.04 2.99 3.13 1a9vA5 ILE 127 H 0.02 0.24 0.05 -0.55 8.25 8.01 1a9vA5 ILE 127 HA 0.03 0.10 0.65 -0.75 4.18 4.21 1a9vA5 ILE 127 HB 0.03 -0.26 -0.80 -0.04 1.89 0.83 1a9vA5 ILE 127 HG12 0.03 -0.07 0.08 -0.04 1.49 1.49 1a9vA5 ILE 127 HG13 0.04 0.13 0.05 -0.04 1.21 1.39 1a9vA5 ILE 127 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.71 1a9vA5 ILE 127 HD13 0.03 0.07 -0.01 -0.04 0.88 0.92 1a9vA5 ARG 128 H 0.02 0.28 0.11 -0.55 8.46 8.32 1a9vA5 ARG 128 HA 0.01 0.08 0.52 -0.75 4.34 4.20 1a9vA5 ARG 128 HB2 0.01 0.06 -0.48 -0.04 1.90 1.45 1a9vA5 ARG 128 HB3 0.01 -0.03 -0.11 -0.04 1.80 1.63 1a9vA5 ARG 128 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 1a9vA5 ARG 128 HG3 0.01 -0.21 0.18 -0.04 1.67 1.61 1a9vA5 ARG 128 HD2 0.01 -0.06 0.12 -0.04 3.22 3.24 1a9vA5 ARG 128 HD3 0.01 0.39 0.41 -0.04 3.22 3.98 1a9vA5 ASP 129 H 0.01 0.10 0.05 -0.55 8.40 8.02 1a9vA5 ASP 129 HA 0.01 0.04 0.21 -0.75 4.63 4.13 1a9vA5 ASP 129 HB2 0.01 0.13 -0.11 -0.04 2.71 2.70 1a9vA5 ASP 129 HB3 0.01 0.01 0.05 -0.04 2.70 2.73