============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 9 1.000 0.378 10.303 -2.025 -99.200 -91.000 HIS 16 0.900 -13.670 7.884 -11.559 -99.200 -91.000 TYR 39 0.840 -8.171 3.505 -3.448 -99.200 -91.000 TYR 52 0.840 6.996 6.919 0.296 -99.200 -91.000 PHE 68 1.000 6.651 6.303 -11.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fo5A2 MET 0 HA 0.00 -0.06 0.14 -0.75 4.52 3.85 1fo5A2 MET 0 HB2 0.01 0.01 -0.04 -0.04 2.15 2.09 1fo5A2 MET 0 HB3 0.01 -0.03 0.00 -0.04 2.03 1.97 1fo5A2 MET 0 HG2 0.00 -0.02 0.04 -0.04 2.63 2.62 1fo5A2 MET 0 HG3 0.01 -0.00 0.02 -0.04 2.56 2.55 1fo5A2 MET 0 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1fo5A2 SER 1 H 0.00 0.06 0.05 -0.55 8.46 8.03 1fo5A2 SER 1 HA 0.00 0.11 0.53 -0.75 4.49 4.38 1fo5A2 SER 1 HB2 0.00 -0.03 0.21 -0.04 3.95 4.09 1fo5A2 SER 1 HB3 0.00 0.00 0.11 -0.04 3.93 4.01 1fo5A2 LYS 2 H 0.01 0.71 0.39 -0.55 8.42 8.97 1fo5A2 LYS 2 HA 0.01 -0.02 0.13 -0.75 4.32 3.68 1fo5A2 LYS 2 HB2 0.01 0.03 0.25 -0.04 1.87 2.11 1fo5A2 LYS 2 HB3 0.01 -0.00 -0.01 -0.04 1.79 1.74 1fo5A2 LYS 2 HG2 0.01 -0.03 -0.18 -0.04 1.46 1.22 1fo5A2 LYS 2 HG3 0.01 0.08 -0.34 -0.04 1.46 1.18 1fo5A2 LYS 2 HD2 0.01 -0.08 -0.15 -0.04 1.69 1.43 1fo5A2 LYS 2 HD3 0.01 0.12 -0.20 -0.04 1.68 1.57 1fo5A2 LYS 2 HE2 0.01 -0.03 -0.13 -0.04 2.99 2.80 1fo5A2 LYS 2 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.83 1fo5A2 VAL 3 H 0.01 0.54 0.15 -0.55 8.24 8.38 1fo5A2 VAL 3 HA 0.00 0.14 0.66 -0.75 4.13 4.18 1fo5A2 VAL 3 HB 0.01 -0.08 0.13 -0.04 2.12 2.14 1fo5A2 VAL 3 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 1fo5A2 VAL 3 HG23 0.00 0.01 -0.03 -0.04 0.95 0.90 1fo5A2 LYS 4 H 0.01 0.63 0.24 -0.55 8.42 8.74 1fo5A2 LYS 4 HA 0.02 0.14 0.69 -0.75 4.32 4.41 1fo5A2 LYS 4 HB2 0.01 -0.06 -0.02 -0.04 1.87 1.76 1fo5A2 LYS 4 HB3 0.03 -0.06 -0.06 -0.04 1.79 1.66 1fo5A2 LYS 4 HG2 0.01 0.23 0.17 -0.04 1.46 1.83 1fo5A2 LYS 4 HG3 0.02 -0.03 0.04 -0.04 1.46 1.44 1fo5A2 LYS 4 HD2 0.01 -0.09 -0.57 -0.04 1.69 1.00 1fo5A2 LYS 4 HD3 0.01 0.11 -0.08 -0.04 1.68 1.68 1fo5A2 LYS 4 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1fo5A2 LYS 4 HE3 0.02 -0.02 -0.12 -0.04 2.99 2.83 1fo5A2 ILE 5 H 0.03 0.84 0.39 -0.55 8.25 8.95 1fo5A2 ILE 5 HA 0.03 0.13 0.59 -0.75 4.18 4.17 1fo5A2 ILE 5 HB 0.02 0.09 0.11 -0.04 1.89 2.06 1fo5A2 ILE 5 HG12 0.01 -0.12 0.01 -0.04 1.49 1.34 1fo5A2 ILE 5 HG13 0.01 -0.03 -0.65 -0.04 1.21 0.50 1fo5A2 ILE 5 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.89 1fo5A2 ILE 5 HD13 0.00 0.01 -0.15 -0.04 0.88 0.71 1fo5A2 GLU 6 H 0.06 0.51 0.31 -0.55 8.60 8.93 1fo5A2 GLU 6 HA 0.09 0.19 0.92 -0.75 4.29 4.74 1fo5A2 GLU 6 HB2 0.13 -0.05 -0.05 -0.04 2.09 2.08 1fo5A2 GLU 6 HB3 0.12 0.01 -0.06 -0.04 1.99 2.02 1fo5A2 GLU 6 HG2 0.07 0.09 -0.19 -0.04 2.34 2.27 1fo5A2 GLU 6 HG3 0.07 -0.04 -0.48 -0.04 2.34 1.86 1fo5A2 LEU 7 H 0.15 0.73 0.23 -0.55 8.37 8.93 1fo5A2 LEU 7 HA 0.12 0.14 0.91 -0.75 4.35 4.77 1fo5A2 LEU 7 HB2 0.02 0.04 -0.05 -0.04 1.64 1.61 1fo5A2 LEU 7 HB3 0.18 -0.11 0.32 -0.04 1.64 1.99 1fo5A2 LEU 7 HG -0.23 -0.18 -0.01 -0.04 1.64 1.18 1fo5A2 LEU 7 HD13 0.14 0.02 -0.10 -0.04 0.93 0.95 1fo5A2 LEU 7 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 1fo5A2 PHE 8 H 0.27 0.56 0.11 -0.55 8.34 8.73 1fo5A2 PHE 8 HA 0.06 0.31 0.90 -0.75 4.62 5.14 1fo5A2 PHE 8 HB2 0.06 -0.06 -0.06 -0.04 3.15 3.05 1fo5A2 PHE 8 HB3 0.07 0.03 0.15 -0.04 3.06 3.27 1fo5A2 PHE 8 HD2 0.01 0.04 0.00 -0.04 7.28 7.29 1fo5A2 PHE 8 HE2 -0.03 0.04 -0.06 -0.04 7.38 7.29 1fo5A2 PHE 8 HZ -0.04 0.02 -0.15 -0.04 7.32 7.10 1fo5A2 THR 9 H 0.03 0.47 0.09 -0.55 8.28 8.32 1fo5A2 THR 9 HA -0.09 0.15 0.42 -0.75 4.39 4.11 1fo5A2 THR 9 HB 0.07 -0.07 -0.04 -0.04 4.32 4.24 1fo5A2 THR 9 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 1fo5A2 SER 10 H -0.07 0.24 0.03 -0.55 8.46 8.11 1fo5A2 SER 10 HA -0.06 0.15 0.73 -0.75 4.49 4.55 1fo5A2 SER 10 HB2 -0.13 -0.02 0.11 -0.04 3.95 3.87 1fo5A2 SER 10 HB3 -0.10 -0.01 0.17 -0.04 3.93 3.95 1fo5A2 PRO 11 HA -0.04 0.01 0.51 -0.51 4.44 4.41 1fo5A2 PRO 11 HB2 -0.00 -0.05 -0.07 -0.04 2.28 2.12 1fo5A2 PRO 11 HB3 0.02 -0.01 0.06 -0.04 2.02 2.04 1fo5A2 PRO 11 HG2 0.07 0.15 0.07 -0.04 2.03 2.27 1fo5A2 PRO 11 HG3 0.11 -0.07 0.08 -0.04 2.03 2.10 1fo5A2 PRO 11 HD2 0.07 0.15 0.08 -0.04 3.68 3.94 1fo5A2 PRO 11 HD3 0.08 0.03 -0.14 -0.04 3.65 3.58 1fo5A2 MET 12 H -0.10 0.06 0.28 -0.55 8.47 8.16 1fo5A2 MET 12 HA -0.68 0.24 0.86 -0.75 4.52 4.19 1fo5A2 MET 12 HB2 -0.16 0.09 -0.08 -0.04 2.15 1.96 1fo5A2 MET 12 HB3 -0.09 -0.05 0.18 -0.04 2.03 2.03 1fo5A2 MET 12 HG2 -0.15 0.03 0.06 -0.04 2.63 2.53 1fo5A2 MET 12 HG3 -0.05 0.01 0.01 -0.04 2.56 2.48 1fo5A2 MET 12 HE3 0.13 0.00 -0.01 -0.04 2.10 2.18 1fo5A2 CYS 13 H -0.04 0.07 0.21 -0.55 8.50 8.19 1fo5A2 CYS 13 HA 0.03 0.12 0.39 -0.75 4.58 4.37 1fo5A2 CYS 13 HB2 -0.00 0.01 0.18 -0.04 2.97 3.12 1fo5A2 CYS 13 HB3 0.00 0.01 0.18 -0.04 2.97 3.12 1fo5A2 PRO 14 HA 0.04 0.19 0.53 -0.51 4.44 4.69 1fo5A2 PRO 14 HB2 0.03 -0.02 0.02 -0.04 2.28 2.27 1fo5A2 PRO 14 HB3 0.02 0.07 0.06 -0.04 2.02 2.13 1fo5A2 PRO 14 HG2 0.01 -0.07 -0.08 -0.04 2.03 1.85 1fo5A2 PRO 14 HG3 0.01 0.12 0.02 -0.04 2.03 2.14 1fo5A2 PRO 14 HD2 -0.02 -0.15 0.10 -0.04 3.68 3.56 1fo5A2 PRO 14 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 1fo5A2 HIS 15 H 0.01 0.01 -0.90 -0.55 8.41 7.00 1fo5A2 HIS 15 HA 0.03 0.19 -0.09 -0.75 4.63 4.00 1fo5A2 HIS 15 HB2 0.01 0.11 -0.28 -0.04 3.26 3.07 1fo5A2 HIS 15 HB3 0.02 -0.04 0.01 -0.04 3.20 3.14 1fo5A2 HIS 15 HD2 0.03 -0.06 0.09 -0.04 6.97 6.98 1fo5A2 HIS 15 HE1 -0.00 -0.05 0.04 -0.04 7.75 7.69 1fo5A2 CYS 16 H 0.06 -0.06 -0.76 -0.55 8.50 7.19 1fo5A2 CYS 16 HA 0.07 0.16 0.19 -0.75 4.58 4.25 1fo5A2 CYS 16 HB2 0.03 -0.14 -0.03 -0.04 2.97 2.80 1fo5A2 CYS 16 HB3 0.02 -0.02 -0.07 -0.04 2.97 2.87 1fo5A2 PRO 17 HA 0.06 0.16 0.43 -0.51 4.44 4.59 1fo5A2 PRO 17 HB2 0.00 -0.09 0.21 -0.04 2.28 2.36 1fo5A2 PRO 17 HB3 0.04 0.13 0.13 -0.04 2.02 2.28 1fo5A2 PRO 17 HG2 0.00 -0.04 0.09 -0.04 2.03 2.05 1fo5A2 PRO 17 HG3 0.02 0.11 0.09 -0.04 2.03 2.20 1fo5A2 PRO 17 HD2 0.02 0.08 0.15 -0.04 3.68 3.89 1fo5A2 PRO 17 HD3 0.04 0.24 0.17 -0.04 3.65 4.06 1fo5A2 ALA 18 H 0.01 0.76 0.08 -0.55 8.40 8.69 1fo5A2 ALA 18 HA -0.06 0.02 0.15 -0.75 4.34 3.69 1fo5A2 ALA 18 HB3 -0.06 0.02 0.10 -0.04 1.41 1.43 1fo5A2 ALA 19 H -0.90 0.21 0.06 -0.55 8.40 7.21 1fo5A2 ALA 19 HA -0.24 0.05 0.31 -0.75 4.34 3.70 1fo5A2 ALA 19 HB3 -0.71 0.05 0.01 -0.04 1.41 0.71 1fo5A2 LYS 20 H -0.24 0.10 -0.72 -0.55 8.42 7.01 1fo5A2 LYS 20 HA -0.06 0.11 0.50 -0.75 4.32 4.12 1fo5A2 LYS 20 HB2 -0.04 0.01 0.08 -0.04 1.87 1.88 1fo5A2 LYS 20 HB3 -0.01 0.05 0.02 -0.04 1.79 1.81 1fo5A2 LYS 20 HG2 0.04 0.04 0.01 -0.04 1.46 1.51 1fo5A2 LYS 20 HG3 0.02 0.05 0.01 -0.04 1.46 1.50 1fo5A2 LYS 20 HD2 -0.06 -0.12 -0.08 -0.04 1.69 1.38 1fo5A2 LYS 20 HD3 0.15 0.07 -0.03 -0.04 1.68 1.82 1fo5A2 LYS 20 HE2 -0.09 -0.05 -0.56 -0.04 2.99 2.25 1fo5A2 LYS 20 HE3 0.09 -0.01 -0.12 -0.04 2.99 2.91 1fo5A2 ARG 21 H -0.06 0.69 0.11 -0.55 8.46 8.65 1fo5A2 ARG 21 HA -0.02 0.06 0.45 -0.75 4.34 4.07 1fo5A2 ARG 21 HB2 -0.03 0.04 0.07 -0.04 1.90 1.94 1fo5A2 ARG 21 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.73 1fo5A2 ARG 21 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 1fo5A2 ARG 21 HG3 -0.01 0.03 0.07 -0.04 1.67 1.71 1fo5A2 ARG 21 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 1fo5A2 ARG 21 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.16 1fo5A2 VAL 22 H -0.07 0.52 -0.18 -0.55 8.24 7.96 1fo5A2 VAL 22 HA -0.03 0.02 0.44 -0.75 4.13 3.81 1fo5A2 VAL 22 HB -0.08 0.01 0.06 -0.04 2.12 2.07 1fo5A2 VAL 22 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 1fo5A2 VAL 22 HG23 -0.03 -0.01 -0.07 -0.04 0.95 0.80 1fo5A2 VAL 23 H -0.05 0.64 -0.17 -0.55 8.24 8.11 1fo5A2 VAL 23 HA -0.01 -0.02 0.32 -0.75 4.13 3.66 1fo5A2 VAL 23 HB -0.03 0.04 0.14 -0.04 2.12 2.23 1fo5A2 VAL 23 HG13 -0.02 0.02 0.05 -0.04 0.97 0.99 1fo5A2 VAL 23 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 1fo5A2 GLU 24 H -0.02 0.53 -0.19 -0.55 8.60 8.37 1fo5A2 GLU 24 HA -0.01 0.05 0.42 -0.75 4.29 4.00 1fo5A2 GLU 24 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1fo5A2 GLU 24 HB3 -0.01 0.04 0.16 -0.04 1.99 2.13 1fo5A2 GLU 24 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.17 1fo5A2 GLU 24 HG3 -0.00 -0.00 -0.00 -0.04 2.34 2.29 1fo5A2 GLU 25 H -0.01 0.58 -0.15 -0.55 8.60 8.47 1fo5A2 GLU 25 HA -0.01 0.03 0.31 -0.75 4.29 3.87 1fo5A2 GLU 25 HB2 -0.01 0.03 0.09 -0.04 2.09 2.16 1fo5A2 GLU 25 HB3 -0.01 0.08 0.17 -0.04 1.99 2.19 1fo5A2 GLU 25 HG2 -0.01 -0.12 -0.10 -0.04 2.34 2.06 1fo5A2 GLU 25 HG3 -0.01 0.03 -0.19 -0.04 2.34 2.13 1fo5A2 VAL 26 H -0.01 0.50 -0.13 -0.55 8.24 8.06 1fo5A2 VAL 26 HA -0.00 0.13 0.51 -0.75 4.13 4.01 1fo5A2 VAL 26 HB -0.00 -0.03 0.01 -0.04 2.12 2.05 1fo5A2 VAL 26 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 1fo5A2 VAL 26 HG23 -0.00 0.06 -0.05 -0.04 0.95 0.92 1fo5A2 ALA 27 H -0.00 0.50 -0.27 -0.55 8.40 8.08 1fo5A2 ALA 27 HA 0.00 0.06 0.24 -0.75 4.34 3.89 1fo5A2 ALA 27 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 1fo5A2 ASN 28 H -0.00 0.46 -0.38 -0.55 8.53 8.05 1fo5A2 ASN 28 HA -0.00 -0.01 0.45 -0.75 4.76 4.45 1fo5A2 ASN 28 HB2 -0.00 0.06 0.10 -0.04 2.88 3.00 1fo5A2 ASN 28 HB3 -0.00 0.10 -0.05 -0.04 2.79 2.80 1fo5A2 ASN 28 HD21 -0.00 0.08 0.01 -0.04 7.03 7.08 1fo5A2 ASN 28 HD22 -0.00 -0.08 0.05 -0.04 7.74 7.67 1fo5A2 GLU 29 H -0.00 0.30 -0.75 -0.55 8.60 7.60 1fo5A2 GLU 29 HA -0.00 0.13 0.77 -0.75 4.29 4.44 1fo5A2 GLU 29 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.08 1fo5A2 GLU 29 HB3 -0.00 -0.05 -0.00 -0.04 1.99 1.90 1fo5A2 GLU 29 HG2 -0.00 0.06 -0.11 -0.04 2.34 2.24 1fo5A2 GLU 29 HG3 -0.00 0.04 -0.05 -0.04 2.34 2.28 1fo5A2 MET 30 H -0.00 0.66 0.15 -0.55 8.47 8.73 1fo5A2 MET 30 HA 0.00 0.20 0.88 -0.75 4.52 4.85 1fo5A2 MET 30 HB2 0.00 0.00 0.13 -0.04 2.15 2.24 1fo5A2 MET 30 HB3 0.00 -0.21 0.09 -0.04 2.03 1.87 1fo5A2 MET 30 HG2 0.00 0.14 -0.06 -0.04 2.63 2.67 1fo5A2 MET 30 HG3 0.00 0.05 -0.13 -0.04 2.56 2.44 1fo5A2 MET 30 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 1fo5A2 PRO 31 HA 0.00 0.13 0.25 -0.51 4.44 4.30 1fo5A2 PRO 31 HB2 0.00 -0.04 0.16 -0.04 2.28 2.36 1fo5A2 PRO 31 HB3 0.00 0.21 0.11 -0.04 2.02 2.31 1fo5A2 PRO 31 HG2 0.00 -0.05 0.03 -0.04 2.03 1.97 1fo5A2 PRO 31 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1fo5A2 PRO 31 HD2 0.00 0.04 0.17 -0.04 3.68 3.85 1fo5A2 PRO 31 HD3 0.00 0.32 -0.19 -0.04 3.65 3.74 1fo5A2 ASP 32 H 0.00 0.12 -0.58 -0.55 8.40 7.39 1fo5A2 ASP 32 HA 0.01 0.13 0.64 -0.75 4.63 4.65 1fo5A2 ASP 32 HB2 0.00 0.16 -0.28 -0.04 2.71 2.56 1fo5A2 ASP 32 HB3 0.00 -0.06 -0.12 -0.04 2.70 2.49 1fo5A2 ALA 33 H 0.00 0.08 0.03 -0.55 8.40 7.96 1fo5A2 ALA 33 HA 0.01 0.16 0.63 -0.75 4.34 4.39 1fo5A2 ALA 33 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1fo5A2 VAL 34 H 0.01 -0.06 -0.51 -0.55 8.24 7.13 1fo5A2 VAL 34 HA 0.01 0.02 0.53 -0.75 4.13 3.93 1fo5A2 VAL 34 HB 0.00 0.19 0.03 -0.04 2.12 2.30 1fo5A2 VAL 34 HG13 0.01 -0.04 -0.12 -0.04 0.97 0.78 1fo5A2 VAL 34 HG23 0.00 -0.04 -0.16 -0.04 0.95 0.72 1fo5A2 GLU 35 H 0.01 0.51 0.18 -0.55 8.60 8.75 1fo5A2 GLU 35 HA 0.02 0.09 0.50 -0.75 4.29 4.14 1fo5A2 GLU 35 HB2 0.02 0.10 -0.14 -0.04 2.09 2.03 1fo5A2 GLU 35 HB3 0.02 -0.01 0.17 -0.04 1.99 2.13 1fo5A2 GLU 35 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.27 1fo5A2 GLU 35 HG3 0.03 -0.07 -0.15 -0.04 2.34 2.10 1fo5A2 VAL 36 H 0.02 0.23 -0.07 -0.55 8.24 7.86 1fo5A2 VAL 36 HA 0.02 0.22 0.79 -0.75 4.13 4.41 1fo5A2 VAL 36 HB -0.00 0.02 0.13 -0.04 2.12 2.22 1fo5A2 VAL 36 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.70 1fo5A2 VAL 36 HG23 -0.00 -0.01 -0.19 -0.04 0.95 0.70 1fo5A2 GLU 37 H 0.05 0.70 0.13 -0.55 8.60 8.94 1fo5A2 GLU 37 HA 0.08 0.11 0.72 -0.75 4.29 4.44 1fo5A2 GLU 37 HB2 0.08 -0.02 0.18 -0.04 2.09 2.28 1fo5A2 GLU 37 HB3 0.08 0.01 -0.02 -0.04 1.99 2.02 1fo5A2 GLU 37 HG2 0.05 0.01 -0.07 -0.04 2.34 2.29 1fo5A2 GLU 37 HG3 0.05 0.09 -0.06 -0.04 2.34 2.38 1fo5A2 TYR 38 H 0.18 0.26 0.17 -0.55 8.29 8.35 1fo5A2 TYR 38 HA 0.04 0.07 0.87 -0.75 4.56 4.79 1fo5A2 TYR 38 HB2 0.03 0.03 0.08 -0.04 3.06 3.16 1fo5A2 TYR 38 HB3 0.02 0.04 0.18 -0.04 2.98 3.18 1fo5A2 TYR 38 HD2 0.02 0.11 0.05 -0.04 7.15 7.29 1fo5A2 TYR 38 HE2 0.01 0.07 0.02 -0.04 6.85 6.91 1fo5A2 ILE 39 H 0.29 0.60 0.10 -0.55 8.25 8.69 1fo5A2 ILE 39 HA -0.00 0.11 0.70 -0.75 4.18 4.24 1fo5A2 ILE 39 HB 0.14 -0.03 0.04 -0.04 1.89 2.00 1fo5A2 ILE 39 HG12 0.34 0.08 -0.02 -0.04 1.49 1.84 1fo5A2 ILE 39 HG13 0.33 -0.02 -0.07 -0.04 1.21 1.40 1fo5A2 ILE 39 HG23 0.08 0.01 -0.10 -0.04 0.93 0.87 1fo5A2 ILE 39 HD13 0.15 -0.03 -0.30 -0.04 0.88 0.67 1fo5A2 ASN 40 H -0.26 0.14 -0.02 -0.55 8.53 7.83 1fo5A2 ASN 40 HA -0.12 0.35 0.70 -0.75 4.76 4.94 1fo5A2 ASN 40 HB2 -0.20 0.04 0.14 -0.04 2.88 2.82 1fo5A2 ASN 40 HB3 -0.56 -0.04 0.15 -0.04 2.79 2.29 1fo5A2 ASN 40 HD21 -0.14 0.06 -0.08 -0.04 7.03 6.83 1fo5A2 ASN 40 HD22 -0.12 -0.00 -0.03 -0.04 7.74 7.54 1fo5A2 VAL 41 H -0.21 0.35 -0.10 -0.55 8.24 7.73 1fo5A2 VAL 41 HA -0.36 -0.06 0.31 -0.75 4.13 3.26 1fo5A2 VAL 41 HB -0.29 -0.08 -0.05 -0.04 2.12 1.67 1fo5A2 VAL 41 HG13 -0.36 0.02 -0.12 -0.04 0.97 0.46 1fo5A2 VAL 41 HG23 -1.11 0.05 -0.14 -0.04 0.95 -0.29 1fo5A2 MET 42 H -0.13 -0.08 0.26 -0.55 8.47 7.98 1fo5A2 MET 42 HA -0.08 0.17 0.59 -0.75 4.52 4.44 1fo5A2 MET 42 HB2 -0.07 -0.07 0.14 -0.04 2.15 2.11 1fo5A2 MET 42 HB3 -0.05 0.02 0.02 -0.04 2.03 1.98 1fo5A2 MET 42 HG2 -0.07 0.05 -0.00 -0.04 2.63 2.56 1fo5A2 MET 42 HG3 -0.10 0.03 -0.53 -0.04 2.56 1.92 1fo5A2 MET 42 HE3 -0.07 0.01 -0.00 -0.04 2.10 2.00 1fo5A2 GLU 43 H -0.05 0.12 0.21 -0.55 8.60 8.33 1fo5A2 GLU 43 HA -0.02 0.16 0.49 -0.75 4.29 4.17 1fo5A2 GLU 43 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 1fo5A2 GLU 43 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 1fo5A2 GLU 43 HG2 0.01 -0.03 -0.02 -0.04 2.34 2.26 1fo5A2 GLU 43 HG3 -0.00 0.04 0.08 -0.04 2.34 2.43 1fo5A2 ASN 44 H -0.06 -0.21 -0.24 -0.55 8.53 7.48 1fo5A2 ASN 44 HA 0.03 -0.01 0.24 -0.75 4.76 4.26 1fo5A2 ASN 44 HB2 -0.07 -0.01 -0.17 -0.04 2.88 2.59 1fo5A2 ASN 44 HB3 0.01 0.11 -0.14 -0.04 2.79 2.72 1fo5A2 ASN 44 HD21 0.01 0.01 -0.04 -0.04 7.03 6.96 1fo5A2 ASN 44 HD22 0.04 0.05 -0.03 -0.04 7.74 7.76 1fo5A2 PRO 45 HA 0.04 0.17 0.41 -0.51 4.44 4.55 1fo5A2 PRO 45 HB2 -0.00 -0.17 -0.05 -0.04 2.28 2.02 1fo5A2 PRO 45 HB3 0.03 0.12 0.03 -0.04 2.02 2.16 1fo5A2 PRO 45 HG2 0.17 -0.05 0.04 -0.04 2.03 2.14 1fo5A2 PRO 45 HG3 0.10 0.09 -0.00 -0.04 2.03 2.17 1fo5A2 PRO 45 HD2 0.30 0.04 0.07 -0.04 3.68 4.04 1fo5A2 PRO 45 HD3 0.09 0.07 -0.29 -0.04 3.65 3.48 1fo5A2 GLN 46 H -0.01 0.24 0.18 -0.55 8.47 8.33 1fo5A2 GLN 46 HA -0.07 0.08 0.33 -0.75 4.36 3.94 1fo5A2 GLN 46 HB2 -0.04 -0.00 0.04 -0.04 2.15 2.10 1fo5A2 GLN 46 HB3 -0.06 0.06 0.01 -0.04 2.02 1.99 1fo5A2 GLN 46 HG2 -0.01 -0.00 0.10 -0.04 2.40 2.45 1fo5A2 GLN 46 HG3 -0.02 0.03 0.02 -0.04 2.39 2.38 1fo5A2 GLN 46 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 1fo5A2 GLN 46 HE22 -0.00 0.05 -0.02 -0.04 7.69 7.68 1fo5A2 LYS 47 H -0.09 0.04 -0.47 -0.55 8.42 7.35 1fo5A2 LYS 47 HA -0.16 0.10 0.33 -0.75 4.32 3.84 1fo5A2 LYS 47 HB2 -0.11 0.06 -0.01 -0.04 1.87 1.77 1fo5A2 LYS 47 HB3 -0.08 -0.01 0.03 -0.04 1.79 1.70 1fo5A2 LYS 47 HG2 -0.04 -0.00 -0.04 -0.04 1.46 1.34 1fo5A2 LYS 47 HG3 -0.13 -0.09 -0.07 -0.04 1.46 1.14 1fo5A2 LYS 47 HD2 -0.15 0.05 -0.28 -0.04 1.69 1.27 1fo5A2 LYS 47 HD3 -0.04 0.02 -0.08 -0.04 1.68 1.53 1fo5A2 LYS 47 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.94 1fo5A2 LYS 47 HE3 -0.04 -0.01 -0.08 -0.04 2.99 2.81 1fo5A2 ALA 48 H -0.44 0.24 -0.24 -0.55 8.40 7.41 1fo5A2 ALA 48 HA -1.18 0.17 0.78 -0.75 4.34 3.35 1fo5A2 ALA 48 HB3 -1.43 0.01 0.00 -0.04 1.41 -0.05 1fo5A2 MET 49 H -0.38 0.32 -0.01 -0.55 8.47 7.85 1fo5A2 MET 49 HA -0.13 0.06 0.29 -0.75 4.52 3.99 1fo5A2 MET 49 HB2 -0.03 0.02 -0.17 -0.04 2.15 1.94 1fo5A2 MET 49 HB3 -0.02 0.02 -0.01 -0.04 2.03 1.98 1fo5A2 MET 49 HG2 0.26 -0.06 -0.08 -0.04 2.63 2.70 1fo5A2 MET 49 HG3 0.11 0.03 -0.07 -0.04 2.56 2.59 1fo5A2 MET 49 HE3 0.01 -0.01 0.04 -0.04 2.10 2.10 1fo5A2 GLU 50 H -0.26 0.33 -0.64 -0.55 8.60 7.49 1fo5A2 GLU 50 HA -0.05 0.02 0.55 -0.75 4.29 4.06 1fo5A2 GLU 50 HB2 -0.04 -0.07 0.02 -0.04 2.09 1.97 1fo5A2 GLU 50 HB3 -0.10 0.01 0.04 -0.04 1.99 1.90 1fo5A2 GLU 50 HG2 -0.38 0.04 -0.25 -0.04 2.34 1.71 1fo5A2 GLU 50 HG3 -0.09 -0.06 -0.24 -0.04 2.34 1.90 1fo5A2 TYR 51 H -0.13 0.51 -0.18 -0.55 8.29 7.93 1fo5A2 TYR 51 HA -0.05 0.01 0.35 -0.75 4.56 4.11 1fo5A2 TYR 51 HB2 -0.10 0.03 0.05 -0.04 3.06 2.99 1fo5A2 TYR 51 HB3 -0.06 -0.21 0.08 -0.04 2.98 2.76 1fo5A2 TYR 51 HD2 -0.09 -0.04 -0.02 -0.04 7.15 6.96 1fo5A2 TYR 51 HE2 -0.08 -0.02 -0.02 -0.04 6.85 6.69 1fo5A2 GLY 52 H 0.04 0.08 0.16 -0.55 8.43 8.16 1fo5A2 GLY 52 HA2 0.02 0.16 0.38 -0.51 4.01 4.05 1fo5A2 GLY 52 HA3 0.00 -0.01 0.32 -0.51 4.01 3.81 1fo5A2 ILE 53 H -0.00 0.00 -0.09 -0.55 8.25 7.60 1fo5A2 ILE 53 HA -0.08 0.07 0.35 -0.75 4.18 3.77 1fo5A2 ILE 53 HB -0.06 -0.01 0.03 -0.04 1.89 1.81 1fo5A2 ILE 53 HG12 -0.29 0.03 -0.11 -0.04 1.49 1.07 1fo5A2 ILE 53 HG13 -0.29 -0.00 -0.30 -0.04 1.21 0.58 1fo5A2 ILE 53 HG23 0.04 -0.00 -0.04 -0.04 0.93 0.89 1fo5A2 ILE 53 HD13 -0.85 0.01 -0.00 -0.04 0.88 0.00 1fo5A2 MET 54 H 0.02 0.05 -0.32 -0.55 8.47 7.68 1fo5A2 MET 54 HA 0.02 0.00 0.25 -0.75 4.52 4.03 1fo5A2 MET 54 HB2 -0.02 0.11 0.02 -0.04 2.15 2.22 1fo5A2 MET 54 HB3 -0.00 -0.08 0.07 -0.04 2.03 1.98 1fo5A2 MET 54 HG2 0.00 0.12 0.02 -0.04 2.63 2.73 1fo5A2 MET 54 HG3 0.00 0.15 -0.26 -0.04 2.56 2.41 1fo5A2 MET 54 HE3 -0.00 0.04 0.01 -0.04 2.10 2.10 1fo5A2 ALA 55 H -0.17 0.30 -0.99 -0.55 8.40 7.00 1fo5A2 ALA 55 HA -0.08 0.07 0.30 -0.75 4.34 3.87 1fo5A2 ALA 55 HB3 -0.41 0.02 0.03 -0.04 1.41 1.01 1fo5A2 VAL 56 H -0.09 0.25 0.10 -0.55 8.24 7.95 1fo5A2 VAL 56 HA 0.03 0.04 0.54 -0.75 4.13 3.98 1fo5A2 VAL 56 HB 0.00 -0.01 0.03 -0.04 2.12 2.10 1fo5A2 VAL 56 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1fo5A2 VAL 56 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.74 1fo5A2 PRO 57 HA 0.08 0.03 0.39 -0.51 4.44 4.43 1fo5A2 PRO 57 HB2 0.13 -0.05 -0.12 -0.04 2.28 2.20 1fo5A2 PRO 57 HB3 0.09 -0.06 0.00 -0.04 2.02 2.01 1fo5A2 PRO 57 HG2 0.24 -0.09 -0.08 -0.04 2.03 2.05 1fo5A2 PRO 57 HG3 0.11 0.26 -0.23 -0.04 2.03 2.13 1fo5A2 PRO 57 HD2 0.33 0.16 0.35 -0.04 3.68 4.48 1fo5A2 PRO 57 HD3 0.13 0.09 0.15 -0.04 3.65 3.97 1fo5A2 THR 58 H 0.15 0.53 0.23 -0.55 8.28 8.64 1fo5A2 THR 58 HA 0.12 0.10 0.59 -0.75 4.39 4.44 1fo5A2 THR 58 HB 0.39 0.13 0.18 -0.04 4.32 4.98 1fo5A2 THR 58 HG23 0.20 -0.05 -0.11 -0.04 1.22 1.22 1fo5A2 ILE 59 H 0.14 0.55 0.27 -0.55 8.25 8.65 1fo5A2 ILE 59 HA 0.13 0.19 0.94 -0.75 4.18 4.69 1fo5A2 ILE 59 HB 0.09 0.10 0.03 -0.04 1.89 2.07 1fo5A2 ILE 59 HG12 0.07 -0.28 0.00 -0.04 1.49 1.24 1fo5A2 ILE 59 HG13 0.11 0.11 -0.42 -0.04 1.21 0.98 1fo5A2 ILE 59 HG23 0.05 -0.01 0.05 -0.04 0.93 0.99 1fo5A2 ILE 59 HD13 0.15 0.03 -0.15 -0.04 0.88 0.86 1fo5A2 VAL 60 H 0.07 0.55 0.40 -0.55 8.24 8.71 1fo5A2 VAL 60 HA -0.01 0.25 0.66 -0.75 4.13 4.28 1fo5A2 VAL 60 HB 0.06 -0.13 -0.01 -0.04 2.12 2.00 1fo5A2 VAL 60 HG13 -0.03 0.00 -0.49 -0.04 0.97 0.42 1fo5A2 VAL 60 HG23 0.07 -0.00 -0.19 -0.04 0.95 0.79 1fo5A2 ILE 61 H -0.00 0.74 0.26 -0.55 8.25 8.70 1fo5A2 ILE 61 HA 0.01 0.14 0.65 -0.75 4.18 4.22 1fo5A2 ILE 61 HB 0.00 -0.00 0.05 -0.04 1.89 1.90 1fo5A2 ILE 61 HG12 0.00 -0.03 -0.08 -0.04 1.49 1.34 1fo5A2 ILE 61 HG13 -0.00 0.09 0.08 -0.04 1.21 1.33 1fo5A2 ILE 61 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1fo5A2 ILE 61 HD13 -0.00 -0.00 -0.18 -0.04 0.88 0.66 1fo5A2 ASN 62 H 0.00 0.12 -0.04 -0.55 8.53 8.07 1fo5A2 ASN 62 HA 0.00 -0.04 0.33 -0.75 4.76 4.30 1fo5A2 ASN 62 HB2 -0.00 -0.00 0.06 -0.04 2.88 2.90 1fo5A2 ASN 62 HB3 -0.00 0.03 0.08 -0.04 2.79 2.85 1fo5A2 ASN 62 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.94 1fo5A2 ASN 62 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 1fo5A2 GLY 63 H -0.01 0.44 -0.13 -0.55 8.43 8.19 1fo5A2 GLY 63 HA2 0.00 0.05 0.17 -0.51 4.01 3.72 1fo5A2 GLY 63 HA3 -0.01 0.08 0.51 -0.51 4.01 4.08 1fo5A2 ASP 64 H -0.02 0.39 0.37 -0.55 8.40 8.59 1fo5A2 ASP 64 HA -0.07 0.10 0.77 -0.75 4.63 4.67 1fo5A2 ASP 64 HB2 -0.03 -0.01 0.14 -0.04 2.71 2.78 1fo5A2 ASP 64 HB3 -0.02 -0.02 0.20 -0.04 2.70 2.82 1fo5A2 VAL 65 H -0.16 0.15 0.27 -0.55 8.24 7.95 1fo5A2 VAL 65 HA -0.12 0.15 0.83 -0.75 4.13 4.24 1fo5A2 VAL 65 HB -0.33 -0.05 0.16 -0.04 2.12 1.86 1fo5A2 VAL 65 HG13 -0.36 -0.02 0.03 -0.04 0.97 0.58 1fo5A2 VAL 65 HG23 -0.90 0.02 0.10 -0.04 0.95 0.13 1fo5A2 GLU 66 H 0.01 0.79 0.43 -0.55 8.60 9.29 1fo5A2 GLU 66 HA 0.09 0.04 0.45 -0.75 4.29 4.12 1fo5A2 GLU 66 HB2 0.02 0.17 -0.29 -0.04 2.09 1.95 1fo5A2 GLU 66 HB3 0.04 -0.08 -0.23 -0.04 1.99 1.68 1fo5A2 GLU 66 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.25 1fo5A2 GLU 66 HG3 0.05 0.00 -0.13 -0.04 2.34 2.22 1fo5A2 PHE 67 H 0.37 0.32 0.19 -0.55 8.34 8.66 1fo5A2 PHE 67 HA 0.02 0.02 0.43 -0.75 4.62 4.34 1fo5A2 PHE 67 HB2 0.03 0.04 -0.06 -0.04 3.15 3.12 1fo5A2 PHE 67 HB3 0.04 -0.00 -0.11 -0.04 3.06 2.94 1fo5A2 PHE 67 HD2 0.02 -0.01 -0.08 -0.04 7.28 7.18 1fo5A2 PHE 67 HE2 0.02 0.02 -0.03 -0.04 7.38 7.34 1fo5A2 PHE 67 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1fo5A2 ILE 68 H -0.03 0.36 -0.01 -0.55 8.25 8.02 1fo5A2 ILE 68 HA -0.37 0.13 0.59 -0.75 4.18 3.78 1fo5A2 ILE 68 HB -0.07 -0.16 -0.10 -0.04 1.89 1.52 1fo5A2 ILE 68 HG12 -0.03 -0.11 -0.58 -0.04 1.49 0.73 1fo5A2 ILE 68 HG13 -0.04 -0.12 -0.14 -0.04 1.21 0.87 1fo5A2 ILE 68 HG23 -0.11 0.02 -0.00 -0.04 0.93 0.80 1fo5A2 ILE 68 HD13 -0.06 0.07 -0.06 -0.04 0.88 0.79 1fo5A2 GLY 69 H -0.23 0.11 0.08 -0.55 8.43 7.84 1fo5A2 GLY 69 HA2 -0.08 0.00 0.31 -0.51 4.01 3.74 1fo5A2 GLY 69 HA3 -0.06 0.05 0.42 -0.51 4.01 3.92 1fo5A2 ALA 70 H -0.02 0.02 0.20 -0.55 8.40 8.06 1fo5A2 ALA 70 HA 0.02 0.14 0.79 -0.75 4.34 4.53 1fo5A2 ALA 70 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1fo5A2 PRO 71 HA 0.02 0.08 0.63 -0.51 4.44 4.66 1fo5A2 PRO 71 HB2 0.00 -0.10 0.12 -0.04 2.28 2.26 1fo5A2 PRO 71 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1fo5A2 PRO 71 HG2 -0.01 0.14 0.03 -0.04 2.03 2.16 1fo5A2 PRO 71 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 1fo5A2 PRO 71 HD2 -0.01 -0.12 0.26 -0.04 3.68 3.77 1fo5A2 PRO 71 HD3 -0.00 0.13 0.17 -0.04 3.65 3.90 1fo5A2 THR 72 H 0.02 0.01 0.07 -0.55 8.28 7.82 1fo5A2 THR 72 HA 0.06 0.23 0.57 -0.75 4.39 4.50 1fo5A2 THR 72 HB 0.02 -0.09 0.11 -0.04 4.32 4.33 1fo5A2 THR 72 HG23 0.05 0.02 -0.04 -0.04 1.22 1.20 1fo5A2 LYS 73 H 0.02 0.15 0.00 -0.55 8.42 8.04 1fo5A2 LYS 73 HA 0.01 0.17 0.02 -0.75 4.32 3.76 1fo5A2 LYS 73 HB2 0.04 0.07 0.01 -0.04 1.87 1.94 1fo5A2 LYS 73 HB3 0.01 0.02 -0.00 -0.04 1.79 1.78 1fo5A2 LYS 73 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 1fo5A2 LYS 73 HG3 0.00 -0.13 -0.01 -0.04 1.46 1.28 1fo5A2 LYS 73 HD2 0.02 0.02 -0.27 -0.04 1.69 1.43 1fo5A2 LYS 73 HD3 0.06 -0.02 -0.37 -0.04 1.68 1.31 1fo5A2 LYS 73 HE2 0.06 0.28 -0.27 -0.04 2.99 3.02 1fo5A2 LYS 73 HE3 0.04 -0.07 -0.26 -0.04 2.99 2.66 1fo5A2 GLU 74 H -0.00 0.72 -0.30 -0.55 8.60 8.47 1fo5A2 GLU 74 HA -0.01 0.02 0.25 -0.75 4.29 3.80 1fo5A2 GLU 74 HB2 -0.01 0.20 0.07 -0.04 2.09 2.31 1fo5A2 GLU 74 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1fo5A2 GLU 74 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.21 1fo5A2 GLU 74 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 1fo5A2 ALA 75 H -0.02 0.17 -0.27 -0.55 8.40 7.74 1fo5A2 ALA 75 HA -0.02 0.09 0.29 -0.75 4.34 3.94 1fo5A2 ALA 75 HB3 -0.04 0.01 -0.02 -0.04 1.41 1.32 1fo5A2 LEU 76 H -0.02 0.19 -0.13 -0.55 8.37 7.87 1fo5A2 LEU 76 HA -0.01 0.13 0.59 -0.75 4.35 4.31 1fo5A2 LEU 76 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.60 1fo5A2 LEU 76 HB3 -0.00 -0.00 -0.09 -0.04 1.64 1.50 1fo5A2 LEU 76 HG -0.00 0.03 -0.05 -0.04 1.64 1.57 1fo5A2 LEU 76 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 1fo5A2 LEU 76 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1fo5A2 VAL 77 H -0.01 0.46 -0.31 -0.55 8.24 7.84 1fo5A2 VAL 77 HA -0.01 -0.02 0.28 -0.75 4.13 3.63 1fo5A2 VAL 77 HB -0.01 -0.03 -0.33 -0.04 2.12 1.71 1fo5A2 VAL 77 HG13 -0.01 0.04 -0.12 -0.04 0.97 0.84 1fo5A2 VAL 77 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 1fo5A2 GLU 78 H -0.01 0.56 -0.17 -0.55 8.60 8.43 1fo5A2 GLU 78 HA -0.01 0.04 0.25 -0.75 4.29 3.82 1fo5A2 GLU 78 HB2 -0.01 0.16 0.05 -0.04 2.09 2.26 1fo5A2 GLU 78 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.99 1fo5A2 GLU 78 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1fo5A2 GLU 78 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 1fo5A2 ALA 79 H -0.01 0.27 -0.86 -0.55 8.40 7.26 1fo5A2 ALA 79 HA -0.01 0.12 0.81 -0.75 4.34 4.50 1fo5A2 ALA 79 HB3 -0.01 0.05 0.07 -0.04 1.41 1.49 1fo5A2 ILE 80 H -0.01 0.60 0.15 -0.55 8.25 8.44 1fo5A2 ILE 80 HA -0.00 -0.11 0.26 -0.75 4.18 3.57 1fo5A2 ILE 80 HB -0.00 -0.01 0.01 -0.04 1.89 1.85 1fo5A2 ILE 80 HG12 -0.01 0.14 0.14 -0.04 1.49 1.73 1fo5A2 ILE 80 HG13 -0.00 0.08 -0.20 -0.04 1.21 1.05 1fo5A2 ILE 80 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.77 1fo5A2 ILE 80 HD13 -0.00 -0.03 -0.07 -0.04 0.88 0.73 1fo5A2 LYS 81 H -0.01 0.50 -0.23 -0.55 8.42 8.13 1fo5A2 LYS 81 HA -0.00 0.11 0.32 -0.75 4.32 3.99 1fo5A2 LYS 81 HB2 -0.00 0.02 -0.03 -0.04 1.87 1.82 1fo5A2 LYS 81 HB3 -0.01 -0.03 -0.07 -0.04 1.79 1.64 1fo5A2 LYS 81 HG2 -0.01 -0.04 -0.15 -0.04 1.46 1.22 1fo5A2 LYS 81 HG3 -0.01 0.03 -0.24 -0.04 1.46 1.20 1fo5A2 LYS 81 HD2 -0.00 -0.05 -0.09 -0.04 1.69 1.50 1fo5A2 LYS 81 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.51 1fo5A2 LYS 81 HE2 -0.00 0.07 -0.22 -0.04 2.99 2.80 1fo5A2 LYS 81 HE3 -0.00 0.05 -0.35 -0.04 2.99 2.64 1fo5A2 LYS 82 H -0.00 0.15 -0.62 -0.55 8.42 7.39 1fo5A2 LYS 82 HA -0.00 0.14 0.84 -0.75 4.32 4.54 1fo5A2 LYS 82 HB2 -0.00 -0.06 0.13 -0.04 1.87 1.89 1fo5A2 LYS 82 HB3 -0.00 0.10 0.14 -0.04 1.79 1.99 1fo5A2 LYS 82 HG2 -0.01 -0.04 0.10 -0.04 1.46 1.48 1fo5A2 LYS 82 HG3 -0.00 0.15 0.17 -0.04 1.46 1.74 1fo5A2 LYS 82 HD2 -0.00 -0.05 -0.08 -0.04 1.69 1.52 1fo5A2 LYS 82 HD3 -0.00 0.04 -0.34 -0.04 1.68 1.33 1fo5A2 LYS 82 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1fo5A2 LYS 82 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1fo5A2 ARG 83 H -0.00 0.45 -0.10 -0.55 8.46 8.26 1fo5A2 ARG 83 HA -0.00 0.06 0.30 -0.75 4.34 3.94 1fo5A2 ARG 83 HB2 -0.00 0.12 -0.19 -0.04 1.90 1.78 1fo5A2 ARG 83 HB3 -0.00 -0.07 -0.07 -0.04 1.80 1.61 1fo5A2 ARG 83 HG2 -0.00 -0.08 -0.04 -0.04 1.67 1.51 1fo5A2 ARG 83 HG3 -0.00 -0.04 -0.08 -0.04 1.67 1.51 1fo5A2 ARG 83 HD2 -0.00 -0.06 0.04 -0.04 3.22 3.15 1fo5A2 ARG 83 HD3 -0.00 0.18 0.16 -0.04 3.22 3.51 1fo5A2 LEU 84 H -0.00 0.36 -0.03 -0.55 8.37 8.15 1fo5A2 LEU 84 HA -0.00 0.17 0.55 -0.75 4.35 4.32 1fo5A2 LEU 84 HB2 -0.00 0.13 -0.33 -0.04 1.64 1.40 1fo5A2 LEU 84 HB3 -0.00 -0.02 -0.10 -0.04 1.64 1.47 1fo5A2 LEU 84 HG -0.00 -0.02 0.01 -0.04 1.64 1.59 1fo5A2 LEU 84 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.86 1fo5A2 LEU 84 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81