============================================================================= 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 -0.296 10.637 -2.540 -99.200 -91.000 HIS 16 0.900 -6.340 3.955 -12.078 -99.200 -91.000 TYR 39 0.840 -8.633 3.864 -4.779 -99.200 -91.000 TYR 52 0.840 7.905 8.220 -1.499 -99.200 -91.000 PHE 68 1.000 6.349 6.438 -13.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fo5A20 MET 0 HA 0.00 -0.07 0.18 -0.75 4.52 3.87 1fo5A20 MET 0 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 1fo5A20 MET 0 HB3 0.00 -0.02 0.06 -0.04 2.03 2.03 1fo5A20 MET 0 HG2 0.00 -0.01 0.02 -0.04 2.63 2.60 1fo5A20 MET 0 HG3 0.00 0.00 0.04 -0.04 2.56 2.56 1fo5A20 MET 0 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1fo5A20 SER 1 H 0.00 0.31 0.15 -0.55 8.46 8.37 1fo5A20 SER 1 HA 0.00 -0.00 0.28 -0.75 4.49 4.02 1fo5A20 SER 1 HB2 -0.00 -0.03 -0.06 -0.04 3.95 3.82 1fo5A20 SER 1 HB3 -0.00 0.01 0.04 -0.04 3.93 3.93 1fo5A20 LYS 2 H 0.00 0.20 0.15 -0.55 8.42 8.22 1fo5A20 LYS 2 HA -0.00 0.19 0.86 -0.75 4.32 4.62 1fo5A20 LYS 2 HB2 0.00 0.01 0.06 -0.04 1.87 1.89 1fo5A20 LYS 2 HB3 0.00 -0.02 -0.11 -0.04 1.79 1.62 1fo5A20 LYS 2 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.30 1fo5A20 LYS 2 HG3 0.00 0.12 -0.37 -0.04 1.46 1.18 1fo5A20 LYS 2 HD2 0.01 0.01 -0.11 -0.04 1.69 1.56 1fo5A20 LYS 2 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 1fo5A20 LYS 2 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 1fo5A20 LYS 2 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 1fo5A20 VAL 3 H -0.00 0.65 0.34 -0.55 8.24 8.68 1fo5A20 VAL 3 HA -0.00 0.11 0.85 -0.75 4.13 4.33 1fo5A20 VAL 3 HB -0.00 0.00 0.23 -0.04 2.12 2.31 1fo5A20 VAL 3 HG13 -0.01 -0.03 0.08 -0.04 0.97 0.97 1fo5A20 VAL 3 HG23 -0.01 0.04 0.09 -0.04 0.95 1.04 1fo5A20 LYS 4 H -0.00 0.53 0.26 -0.55 8.42 8.65 1fo5A20 LYS 4 HA 0.01 0.13 0.92 -0.75 4.32 4.62 1fo5A20 LYS 4 HB2 0.00 0.11 0.10 -0.04 1.87 2.03 1fo5A20 LYS 4 HB3 0.01 -0.05 -0.07 -0.04 1.79 1.64 1fo5A20 LYS 4 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.30 1fo5A20 LYS 4 HG3 0.01 0.03 -0.33 -0.04 1.46 1.13 1fo5A20 LYS 4 HD2 0.00 -0.08 -0.12 -0.04 1.69 1.45 1fo5A20 LYS 4 HD3 0.00 0.15 -0.03 -0.04 1.68 1.76 1fo5A20 LYS 4 HE2 0.00 0.01 0.05 -0.04 2.99 3.01 1fo5A20 LYS 4 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1fo5A20 ILE 5 H 0.01 0.66 0.16 -0.55 8.25 8.53 1fo5A20 ILE 5 HA 0.00 0.20 0.63 -0.75 4.18 4.25 1fo5A20 ILE 5 HB 0.00 0.10 0.17 -0.04 1.89 2.12 1fo5A20 ILE 5 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.38 1fo5A20 ILE 5 HG13 -0.01 -0.17 -0.26 -0.04 1.21 0.73 1fo5A20 ILE 5 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.83 1fo5A20 ILE 5 HD13 -0.01 0.02 -0.22 -0.04 0.88 0.63 1fo5A20 GLU 6 H 0.03 0.57 0.34 -0.55 8.60 8.99 1fo5A20 GLU 6 HA 0.08 0.13 0.75 -0.75 4.29 4.50 1fo5A20 GLU 6 HB2 0.07 -0.02 0.02 -0.04 2.09 2.12 1fo5A20 GLU 6 HB3 0.14 0.00 -0.08 -0.04 1.99 2.02 1fo5A20 GLU 6 HG2 0.09 -0.02 -0.04 -0.04 2.34 2.32 1fo5A20 GLU 6 HG3 0.05 0.03 -0.55 -0.04 2.34 1.83 1fo5A20 LEU 7 H 0.13 0.59 0.12 -0.55 8.37 8.66 1fo5A20 LEU 7 HA 0.09 0.18 0.81 -0.75 4.35 4.67 1fo5A20 LEU 7 HB2 0.15 0.01 0.30 -0.04 1.64 2.06 1fo5A20 LEU 7 HB3 0.12 -0.02 0.10 -0.04 1.64 1.80 1fo5A20 LEU 7 HG -0.21 -0.16 -0.08 -0.04 1.64 1.15 1fo5A20 LEU 7 HD13 -0.08 0.02 -0.08 -0.04 0.93 0.75 1fo5A20 LEU 7 HD23 -0.03 0.06 -0.29 -0.04 0.89 0.59 1fo5A20 PHE 8 H 0.25 0.60 0.01 -0.55 8.34 8.65 1fo5A20 PHE 8 HA 0.06 0.22 0.80 -0.75 4.62 4.94 1fo5A20 PHE 8 HB2 0.07 -0.09 0.04 -0.04 3.15 3.13 1fo5A20 PHE 8 HB3 0.08 0.12 0.22 -0.04 3.06 3.43 1fo5A20 PHE 8 HD2 0.05 -0.04 -0.04 -0.04 7.28 7.20 1fo5A20 PHE 8 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1fo5A20 PHE 8 HZ -0.00 -0.05 -0.10 -0.04 7.32 7.13 1fo5A20 THR 9 H -0.08 0.52 0.19 -0.55 8.28 8.37 1fo5A20 THR 9 HA 0.07 0.11 0.76 -0.75 4.39 4.57 1fo5A20 THR 9 HB 0.13 0.06 0.10 -0.04 4.32 4.57 1fo5A20 THR 9 HG23 0.06 -0.05 -0.37 -0.04 1.22 0.82 1fo5A20 SER 10 H 0.12 0.27 0.00 -0.55 8.46 8.30 1fo5A20 SER 10 HA -0.05 -0.04 0.42 -0.75 4.49 4.06 1fo5A20 SER 10 HB2 -0.12 -0.13 0.57 -0.04 3.95 4.24 1fo5A20 SER 10 HB3 -0.05 0.03 0.05 -0.04 3.93 3.91 1fo5A20 PRO 11 HA 0.00 0.06 0.38 -0.51 4.44 4.38 1fo5A20 PRO 11 HB2 0.02 0.08 0.02 -0.04 2.28 2.35 1fo5A20 PRO 11 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1fo5A20 PRO 11 HG2 0.09 0.05 0.06 -0.04 2.03 2.20 1fo5A20 PRO 11 HG3 0.03 0.07 0.04 -0.04 2.03 2.14 1fo5A20 PRO 11 HD2 0.05 -0.01 0.06 -0.04 3.68 3.74 1fo5A20 PRO 11 HD3 0.01 0.14 0.11 -0.04 3.65 3.88 1fo5A20 MET 12 H -0.06 0.28 0.32 -0.55 8.47 8.46 1fo5A20 MET 12 HA -0.61 0.14 0.77 -0.75 4.52 4.06 1fo5A20 MET 12 HB2 -0.06 -0.04 0.08 -0.04 2.15 2.09 1fo5A20 MET 12 HB3 -0.14 -0.01 0.15 -0.04 2.03 1.99 1fo5A20 MET 12 HG2 -0.22 0.06 0.05 -0.04 2.63 2.48 1fo5A20 MET 12 HG3 0.08 0.13 -0.32 -0.04 2.56 2.41 1fo5A20 MET 12 HE3 0.06 0.00 -0.00 -0.04 2.10 2.12 1fo5A20 CYS 13 H -0.27 0.62 0.12 -0.55 8.50 8.42 1fo5A20 CYS 13 HA -0.07 -0.01 0.40 -0.75 4.58 4.15 1fo5A20 CYS 13 HB2 -0.05 0.05 -0.06 -0.04 2.97 2.86 1fo5A20 CYS 13 HB3 -0.03 -0.03 0.05 -0.04 2.97 2.92 1fo5A20 PRO 14 HA 0.01 0.07 0.31 -0.51 4.44 4.31 1fo5A20 PRO 14 HB2 0.08 -0.08 -0.30 -0.04 2.28 1.94 1fo5A20 PRO 14 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 1fo5A20 PRO 14 HG2 0.11 0.12 0.03 -0.04 2.03 2.24 1fo5A20 PRO 14 HG3 0.05 0.10 0.05 -0.04 2.03 2.19 1fo5A20 PRO 14 HD2 -0.12 0.07 -0.09 -0.04 3.68 3.50 1fo5A20 PRO 14 HD3 -0.03 0.12 0.06 -0.04 3.65 3.76 1fo5A20 HIS 15 H -0.29 0.21 -0.26 -0.55 8.41 7.53 1fo5A20 HIS 15 HA 0.01 0.12 0.40 -0.75 4.63 4.41 1fo5A20 HIS 15 HB2 0.00 -0.18 -0.08 -0.04 3.26 2.97 1fo5A20 HIS 15 HB3 0.02 -0.08 -0.05 -0.04 3.20 3.05 1fo5A20 HIS 15 HD2 0.04 0.14 -0.05 -0.04 6.97 7.06 1fo5A20 HIS 15 HE1 0.11 0.03 -0.04 -0.04 7.75 7.81 1fo5A20 CYS 16 H 0.08 0.08 -0.03 -0.55 8.50 8.09 1fo5A20 CYS 16 HA -0.01 0.20 0.73 -0.75 4.58 4.74 1fo5A20 CYS 16 HB2 0.02 0.01 0.16 -0.04 2.97 3.12 1fo5A20 CYS 16 HB3 0.02 0.03 0.11 -0.04 2.97 3.09 1fo5A20 PRO 17 HA 0.02 0.12 0.03 -0.51 4.44 4.11 1fo5A20 PRO 17 HB2 -0.03 -0.08 -0.06 -0.04 2.28 2.08 1fo5A20 PRO 17 HB3 0.00 0.11 0.08 -0.04 2.02 2.17 1fo5A20 PRO 17 HG2 0.01 -0.01 0.05 -0.04 2.03 2.05 1fo5A20 PRO 17 HG3 0.01 0.13 0.05 -0.04 2.03 2.18 1fo5A20 PRO 17 HD2 0.04 -0.02 0.19 -0.04 3.68 3.86 1fo5A20 PRO 17 HD3 0.03 0.21 0.19 -0.04 3.65 4.04 1fo5A20 ALA 18 H 0.04 0.08 -0.25 -0.55 8.40 7.72 1fo5A20 ALA 18 HA -0.17 -0.01 0.30 -0.75 4.34 3.71 1fo5A20 ALA 18 HB3 -0.30 0.07 0.00 -0.04 1.41 1.14 1fo5A20 ALA 19 H -0.80 0.25 0.26 -0.55 8.40 7.56 1fo5A20 ALA 19 HA -0.19 0.01 0.28 -0.75 4.34 3.68 1fo5A20 ALA 19 HB3 -0.38 0.05 0.04 -0.04 1.41 1.08 1fo5A20 LYS 20 H -0.21 0.53 -0.12 -0.55 8.42 8.07 1fo5A20 LYS 20 HA -0.06 0.09 0.35 -0.75 4.32 3.95 1fo5A20 LYS 20 HB2 -0.05 -0.05 -0.01 -0.04 1.87 1.72 1fo5A20 LYS 20 HB3 -0.03 0.03 0.02 -0.04 1.79 1.77 1fo5A20 LYS 20 HG2 -0.03 0.01 0.03 -0.04 1.46 1.42 1fo5A20 LYS 20 HG3 -0.05 0.09 0.09 -0.04 1.46 1.55 1fo5A20 LYS 20 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 1fo5A20 LYS 20 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1fo5A20 LYS 20 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1fo5A20 LYS 20 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1fo5A20 ARG 21 H -0.08 0.22 -0.57 -0.55 8.46 7.47 1fo5A20 ARG 21 HA -0.03 0.09 0.55 -0.75 4.34 4.20 1fo5A20 ARG 21 HB2 -0.05 0.06 0.04 -0.04 1.90 1.91 1fo5A20 ARG 21 HB3 -0.03 -0.01 -0.13 -0.04 1.80 1.59 1fo5A20 ARG 21 HG2 -0.02 0.06 -0.01 -0.04 1.67 1.66 1fo5A20 ARG 21 HG3 -0.01 -0.06 -0.04 -0.04 1.67 1.51 1fo5A20 ARG 21 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.12 1fo5A20 ARG 21 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.13 1fo5A20 VAL 22 H -0.08 0.47 -0.08 -0.55 8.24 8.00 1fo5A20 VAL 22 HA -0.03 0.01 0.29 -0.75 4.13 3.65 1fo5A20 VAL 22 HB -0.06 0.07 -0.01 -0.04 2.12 2.09 1fo5A20 VAL 22 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.88 1fo5A20 VAL 22 HG23 -0.06 0.02 -0.09 -0.04 0.95 0.77 1fo5A20 VAL 23 H -0.05 0.65 -0.24 -0.55 8.24 8.04 1fo5A20 VAL 23 HA -0.02 0.04 0.43 -0.75 4.13 3.83 1fo5A20 VAL 23 HB -0.03 0.07 0.12 -0.04 2.12 2.24 1fo5A20 VAL 23 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 1fo5A20 VAL 23 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 1fo5A20 GLU 24 H -0.03 0.57 -0.09 -0.55 8.60 8.51 1fo5A20 GLU 24 HA -0.01 0.02 0.20 -0.75 4.29 3.75 1fo5A20 GLU 24 HB2 -0.02 0.07 0.14 -0.04 2.09 2.25 1fo5A20 GLU 24 HB3 -0.02 0.00 0.14 -0.04 1.99 2.07 1fo5A20 GLU 24 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.20 1fo5A20 GLU 24 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 1fo5A20 GLU 25 H -0.02 0.66 -0.24 -0.55 8.60 8.45 1fo5A20 GLU 25 HA -0.01 0.02 0.32 -0.75 4.29 3.87 1fo5A20 GLU 25 HB2 -0.02 0.01 -0.02 -0.04 2.09 2.02 1fo5A20 GLU 25 HB3 -0.02 0.04 0.05 -0.04 1.99 2.01 1fo5A20 GLU 25 HG2 -0.02 -0.14 -0.25 -0.04 2.34 1.89 1fo5A20 GLU 25 HG3 -0.01 0.05 -0.18 -0.04 2.34 2.16 1fo5A20 VAL 26 H -0.02 0.55 -0.11 -0.55 8.24 8.12 1fo5A20 VAL 26 HA -0.01 0.06 0.47 -0.75 4.13 3.90 1fo5A20 VAL 26 HB -0.01 0.13 0.12 -0.04 2.12 2.32 1fo5A20 VAL 26 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.87 1fo5A20 VAL 26 HG23 -0.01 -0.02 -0.00 -0.04 0.95 0.87 1fo5A20 ALA 27 H -0.01 0.75 -0.13 -0.55 8.40 8.47 1fo5A20 ALA 27 HA -0.01 0.14 -0.16 -0.75 4.34 3.57 1fo5A20 ALA 27 HB3 -0.01 -0.02 -0.05 -0.04 1.41 1.29 1fo5A20 ASN 28 H -0.01 0.42 -0.47 -0.55 8.53 7.92 1fo5A20 ASN 28 HA -0.01 -0.03 0.40 -0.75 4.76 4.38 1fo5A20 ASN 28 HB2 -0.01 0.13 0.14 -0.04 2.88 3.10 1fo5A20 ASN 28 HB3 -0.01 0.09 0.04 -0.04 2.79 2.88 1fo5A20 ASN 28 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.92 1fo5A20 ASN 28 HD22 -0.00 0.07 0.10 -0.04 7.74 7.86 1fo5A20 GLU 29 H -0.01 0.34 -0.39 -0.55 8.60 8.00 1fo5A20 GLU 29 HA -0.01 0.07 0.59 -0.75 4.29 4.19 1fo5A20 GLU 29 HB2 -0.01 0.05 0.15 -0.04 2.09 2.23 1fo5A20 GLU 29 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 1fo5A20 GLU 29 HG2 -0.01 0.10 0.12 -0.04 2.34 2.51 1fo5A20 GLU 29 HG3 -0.01 0.10 0.16 -0.04 2.34 2.55 1fo5A20 MET 30 H -0.01 0.67 0.08 -0.55 8.47 8.67 1fo5A20 MET 30 HA -0.00 0.19 0.83 -0.75 4.52 4.78 1fo5A20 MET 30 HB2 -0.00 0.06 0.00 -0.04 2.15 2.16 1fo5A20 MET 30 HB3 -0.00 -0.15 0.05 -0.04 2.03 1.89 1fo5A20 MET 30 HG2 -0.00 0.15 0.02 -0.04 2.63 2.75 1fo5A20 MET 30 HG3 -0.00 0.02 0.06 -0.04 2.56 2.60 1fo5A20 MET 30 HE3 -0.00 0.04 0.05 -0.04 2.10 2.15 1fo5A20 PRO 31 HA -0.00 0.04 0.36 -0.51 4.44 4.33 1fo5A20 PRO 31 HB2 -0.00 -0.05 0.13 -0.04 2.28 2.31 1fo5A20 PRO 31 HB3 -0.00 0.19 0.09 -0.04 2.02 2.25 1fo5A20 PRO 31 HG2 -0.00 -0.05 -0.06 -0.04 2.03 1.88 1fo5A20 PRO 31 HG3 -0.00 0.04 0.01 -0.04 2.03 2.03 1fo5A20 PRO 31 HD2 -0.00 0.04 0.11 -0.04 3.68 3.79 1fo5A20 PRO 31 HD3 -0.00 0.32 -0.20 -0.04 3.65 3.73 1fo5A20 ASP 32 H -0.00 0.16 -1.03 -0.55 8.40 6.98 1fo5A20 ASP 32 HA 0.00 0.16 0.76 -0.75 4.63 4.79 1fo5A20 ASP 32 HB2 0.00 0.06 -0.16 -0.04 2.71 2.57 1fo5A20 ASP 32 HB3 -0.00 -0.04 -0.03 -0.04 2.70 2.59 1fo5A20 ALA 33 H -0.00 0.11 -0.00 -0.55 8.40 7.96 1fo5A20 ALA 33 HA 0.00 0.14 0.53 -0.75 4.34 4.26 1fo5A20 ALA 33 HB3 -0.00 0.02 0.26 -0.04 1.41 1.65 1fo5A20 VAL 34 H 0.00 0.51 -0.59 -0.55 8.24 7.62 1fo5A20 VAL 34 HA -0.00 0.15 0.81 -0.75 4.13 4.33 1fo5A20 VAL 34 HB -0.00 0.15 -0.26 -0.04 2.12 1.96 1fo5A20 VAL 34 HG13 -0.00 -0.04 -0.19 -0.04 0.97 0.71 1fo5A20 VAL 34 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 1fo5A20 GLU 35 H 0.00 0.66 0.20 -0.55 8.60 8.92 1fo5A20 GLU 35 HA 0.01 0.12 0.81 -0.75 4.29 4.48 1fo5A20 GLU 35 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 1fo5A20 GLU 35 HB3 0.01 -0.08 0.17 -0.04 1.99 2.05 1fo5A20 GLU 35 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1fo5A20 GLU 35 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.30 1fo5A20 VAL 36 H 0.02 0.19 -0.03 -0.55 8.24 7.87 1fo5A20 VAL 36 HA 0.02 0.16 0.62 -0.75 4.13 4.17 1fo5A20 VAL 36 HB -0.00 0.01 0.02 -0.04 2.12 2.11 1fo5A20 VAL 36 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.67 1fo5A20 VAL 36 HG23 -0.01 0.02 -0.46 -0.04 0.95 0.47 1fo5A20 GLU 37 H 0.05 0.58 0.20 -0.55 8.60 8.88 1fo5A20 GLU 37 HA 0.07 0.16 0.86 -0.75 4.29 4.62 1fo5A20 GLU 37 HB2 0.08 0.01 0.11 -0.04 2.09 2.25 1fo5A20 GLU 37 HB3 0.09 0.01 -0.14 -0.04 1.99 1.91 1fo5A20 GLU 37 HG2 0.05 -0.01 -0.03 -0.04 2.34 2.31 1fo5A20 GLU 37 HG3 0.06 0.01 -0.03 -0.04 2.34 2.34 1fo5A20 TYR 38 H 0.16 0.29 0.14 -0.55 8.29 8.32 1fo5A20 TYR 38 HA 0.01 0.10 0.86 -0.75 4.56 4.78 1fo5A20 TYR 38 HB2 0.01 -0.00 0.05 -0.04 3.06 3.08 1fo5A20 TYR 38 HB3 0.00 0.04 0.19 -0.04 2.98 3.18 1fo5A20 TYR 38 HD2 0.00 0.09 0.06 -0.04 7.15 7.26 1fo5A20 TYR 38 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 1fo5A20 ILE 39 H 0.16 0.58 -0.04 -0.55 8.25 8.40 1fo5A20 ILE 39 HA -0.11 0.17 0.79 -0.75 4.18 4.27 1fo5A20 ILE 39 HB -0.08 0.03 -0.00 -0.04 1.89 1.80 1fo5A20 ILE 39 HG12 0.09 -0.03 0.03 -0.04 1.49 1.54 1fo5A20 ILE 39 HG13 0.24 0.01 -0.08 -0.04 1.21 1.34 1fo5A20 ILE 39 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.76 1fo5A20 ILE 39 HD13 0.18 -0.01 -0.32 -0.04 0.88 0.70 1fo5A20 ASN 40 H -0.35 0.16 -0.08 -0.55 8.53 7.72 1fo5A20 ASN 40 HA -0.22 0.10 0.41 -0.75 4.76 4.30 1fo5A20 ASN 40 HB2 -0.36 -0.01 0.08 -0.04 2.88 2.55 1fo5A20 ASN 40 HB3 -0.29 -0.03 0.11 -0.04 2.79 2.54 1fo5A20 ASN 40 HD21 -0.14 -0.10 -0.28 -0.04 7.03 6.47 1fo5A20 ASN 40 HD22 -0.11 0.07 -0.08 -0.04 7.74 7.59 1fo5A20 VAL 41 H -0.26 0.62 0.38 -0.55 8.24 8.43 1fo5A20 VAL 41 HA -0.42 -0.07 0.25 -0.75 4.13 3.13 1fo5A20 VAL 41 HB -0.27 0.20 0.19 -0.04 2.12 2.20 1fo5A20 VAL 41 HG13 -0.08 -0.00 -0.03 -0.04 0.97 0.81 1fo5A20 VAL 41 HG23 -0.17 -0.02 -0.01 -0.04 0.95 0.71 1fo5A20 MET 42 H -0.13 -0.07 0.04 -0.55 8.47 7.76 1fo5A20 MET 42 HA -0.06 0.20 0.65 -0.75 4.52 4.55 1fo5A20 MET 42 HB2 -0.07 0.18 -0.02 -0.04 2.15 2.20 1fo5A20 MET 42 HB3 -0.05 -0.12 0.17 -0.04 2.03 1.98 1fo5A20 MET 42 HG2 -0.02 -0.02 -0.04 -0.04 2.63 2.50 1fo5A20 MET 42 HG3 -0.03 0.04 0.05 -0.04 2.56 2.57 1fo5A20 MET 42 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 1fo5A20 GLU 43 H -0.02 0.18 0.15 -0.55 8.60 8.37 1fo5A20 GLU 43 HA 0.00 0.15 0.28 -0.75 4.29 3.96 1fo5A20 GLU 43 HB2 0.03 -0.03 0.05 -0.04 2.09 2.11 1fo5A20 GLU 43 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 1fo5A20 GLU 43 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1fo5A20 GLU 43 HG3 -0.00 -0.05 0.09 -0.04 2.34 2.34 1fo5A20 ASN 44 H 0.01 -0.11 -0.72 -0.55 8.53 7.16 1fo5A20 ASN 44 HA 0.19 -0.02 0.21 -0.75 4.76 4.39 1fo5A20 ASN 44 HB2 0.04 0.04 -0.03 -0.04 2.88 2.88 1fo5A20 ASN 44 HB3 0.05 0.08 0.07 -0.04 2.79 2.95 1fo5A20 ASN 44 HD21 0.06 -0.03 0.08 -0.04 7.03 7.10 1fo5A20 ASN 44 HD22 0.07 0.04 -0.03 -0.04 7.74 7.78 1fo5A20 PRO 45 HA 0.04 0.16 0.33 -0.51 4.44 4.46 1fo5A20 PRO 45 HB2 0.03 -0.09 -0.03 -0.04 2.28 2.15 1fo5A20 PRO 45 HB3 0.06 0.10 0.03 -0.04 2.02 2.16 1fo5A20 PRO 45 HG2 0.27 -0.03 0.03 -0.04 2.03 2.26 1fo5A20 PRO 45 HG3 0.16 0.07 0.01 -0.04 2.03 2.22 1fo5A20 PRO 45 HD2 0.37 0.07 0.06 -0.04 3.68 4.14 1fo5A20 PRO 45 HD3 0.11 -0.00 -0.13 -0.04 3.65 3.59 1fo5A20 GLN 46 H -0.02 0.22 0.20 -0.55 8.47 8.32 1fo5A20 GLN 46 HA -0.11 0.09 0.28 -0.75 4.36 3.86 1fo5A20 GLN 46 HB2 -0.07 -0.00 0.12 -0.04 2.15 2.15 1fo5A20 GLN 46 HB3 -0.11 0.01 0.03 -0.04 2.02 1.91 1fo5A20 GLN 46 HG2 -0.03 0.04 0.09 -0.04 2.40 2.46 1fo5A20 GLN 46 HG3 -0.04 0.02 0.02 -0.04 2.39 2.35 1fo5A20 GLN 46 HE21 -0.09 -0.10 -0.19 -0.04 6.97 6.55 1fo5A20 GLN 46 HE22 -0.07 0.37 -0.24 -0.04 7.69 7.71 1fo5A20 LYS 47 H -0.09 0.06 -0.37 -0.55 8.42 7.47 1fo5A20 LYS 47 HA -0.18 0.05 0.29 -0.75 4.32 3.72 1fo5A20 LYS 47 HB2 -0.05 0.01 0.02 -0.04 1.87 1.81 1fo5A20 LYS 47 HB3 -0.04 -0.04 -0.06 -0.04 1.79 1.61 1fo5A20 LYS 47 HG2 -0.02 0.02 -0.14 -0.04 1.46 1.28 1fo5A20 LYS 47 HG3 0.01 0.00 -0.08 -0.04 1.46 1.34 1fo5A20 LYS 47 HD2 0.06 -0.01 -0.14 -0.04 1.69 1.56 1fo5A20 LYS 47 HD3 -0.01 -0.04 -0.21 -0.04 1.68 1.38 1fo5A20 LYS 47 HE2 0.00 -0.03 -0.16 -0.04 2.99 2.76 1fo5A20 LYS 47 HE3 -0.05 0.07 -0.63 -0.04 2.99 2.34 1fo5A20 ALA 48 H -0.38 0.32 -0.35 -0.55 8.40 7.45 1fo5A20 ALA 48 HA -0.24 0.17 0.80 -0.75 4.34 4.32 1fo5A20 ALA 48 HB3 -1.34 -0.01 -0.04 -0.04 1.41 -0.01 1fo5A20 MET 49 H -0.36 0.15 -0.09 -0.55 8.47 7.62 1fo5A20 MET 49 HA -0.13 0.09 0.56 -0.75 4.52 4.29 1fo5A20 MET 49 HB2 -0.08 -0.03 -0.10 -0.04 2.15 1.90 1fo5A20 MET 49 HB3 -0.03 0.04 0.08 -0.04 2.03 2.08 1fo5A20 MET 49 HG2 -0.08 -0.08 -0.22 -0.04 2.63 2.22 1fo5A20 MET 49 HG3 0.16 -0.00 -0.19 -0.04 2.56 2.49 1fo5A20 MET 49 HE3 0.02 0.01 -0.21 -0.04 2.10 1.88 1fo5A20 GLU 50 H -0.47 0.27 -0.45 -0.55 8.60 7.41 1fo5A20 GLU 50 HA -0.14 0.15 0.68 -0.75 4.29 4.22 1fo5A20 GLU 50 HB2 -0.20 -0.06 0.14 -0.04 2.09 1.93 1fo5A20 GLU 50 HB3 -0.24 -0.03 0.03 -0.04 1.99 1.71 1fo5A20 GLU 50 HG2 -0.90 0.16 -0.14 -0.04 2.34 1.41 1fo5A20 GLU 50 HG3 -0.77 -0.10 -0.01 -0.04 2.34 1.42 1fo5A20 TYR 51 H -0.15 0.07 0.07 -0.55 8.29 7.73 1fo5A20 TYR 51 HA -0.01 0.05 0.31 -0.75 4.56 4.15 1fo5A20 TYR 51 HB2 -0.01 -0.05 0.19 -0.04 3.06 3.14 1fo5A20 TYR 51 HB3 -0.01 -0.05 0.18 -0.04 2.98 3.06 1fo5A20 TYR 51 HD2 -0.04 0.03 -0.06 -0.04 7.15 7.04 1fo5A20 TYR 51 HE2 -0.10 -0.00 0.05 -0.04 6.85 6.76 1fo5A20 GLY 52 H 0.15 0.14 0.13 -0.55 8.43 8.29 1fo5A20 GLY 52 HA2 0.07 0.19 0.68 -0.51 4.01 4.43 1fo5A20 GLY 52 HA3 0.06 0.01 0.33 -0.51 4.01 3.91 1fo5A20 ILE 53 H 0.16 0.02 -0.24 -0.55 8.25 7.64 1fo5A20 ILE 53 HA 0.17 0.19 0.79 -0.75 4.18 4.58 1fo5A20 ILE 53 HB 0.23 -0.00 0.00 -0.04 1.89 2.08 1fo5A20 ILE 53 HG12 0.09 -0.09 -0.24 -0.04 1.49 1.20 1fo5A20 ILE 53 HG13 0.09 0.12 -0.10 -0.04 1.21 1.28 1fo5A20 ILE 53 HG23 0.14 -0.00 -0.02 -0.04 0.93 1.00 1fo5A20 ILE 53 HD13 0.21 0.01 -0.20 -0.04 0.88 0.86 1fo5A20 MET 54 H 0.12 0.28 -0.04 -0.55 8.47 8.28 1fo5A20 MET 54 HA 0.00 0.19 0.20 -0.75 4.52 4.15 1fo5A20 MET 54 HB2 0.01 0.06 -0.19 -0.04 2.15 1.99 1fo5A20 MET 54 HB3 -0.01 -0.04 0.16 -0.04 2.03 2.10 1fo5A20 MET 54 HG2 -0.02 0.13 -0.05 -0.04 2.63 2.66 1fo5A20 MET 54 HG3 0.04 -0.05 -0.45 -0.04 2.56 2.06 1fo5A20 MET 54 HE3 0.03 -0.00 -0.16 -0.04 2.10 1.93 1fo5A20 ALA 55 H -0.02 0.03 -0.86 -0.55 8.40 7.00 1fo5A20 ALA 55 HA -0.08 0.06 0.81 -0.75 4.34 4.37 1fo5A20 ALA 55 HB3 -0.26 0.02 -0.07 -0.04 1.41 1.06 1fo5A20 VAL 56 H -0.02 0.11 0.04 -0.55 8.24 7.82 1fo5A20 VAL 56 HA 0.06 -0.00 0.34 -0.75 4.13 3.77 1fo5A20 VAL 56 HB 0.08 -0.00 0.09 -0.04 2.12 2.24 1fo5A20 VAL 56 HG13 0.22 0.01 0.02 -0.04 0.97 1.18 1fo5A20 VAL 56 HG23 0.02 0.01 -0.00 -0.04 0.95 0.94 1fo5A20 PRO 57 HA 0.10 0.00 0.42 -0.51 4.44 4.45 1fo5A20 PRO 57 HB2 0.05 -0.11 0.03 -0.04 2.28 2.20 1fo5A20 PRO 57 HB3 0.10 -0.00 0.13 -0.04 2.02 2.20 1fo5A20 PRO 57 HG2 0.13 -0.11 0.02 -0.04 2.03 2.03 1fo5A20 PRO 57 HG3 0.12 0.32 0.07 -0.04 2.03 2.50 1fo5A20 PRO 57 HD2 0.02 0.11 0.11 -0.04 3.68 3.88 1fo5A20 PRO 57 HD3 0.04 0.08 0.27 -0.04 3.65 4.00 1fo5A20 THR 58 H 0.20 0.49 0.26 -0.55 8.28 8.69 1fo5A20 THR 58 HA 0.14 0.12 0.39 -0.75 4.39 4.28 1fo5A20 THR 58 HB 0.33 0.07 0.21 -0.04 4.32 4.88 1fo5A20 THR 58 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 1fo5A20 ILE 59 H 0.10 0.54 0.37 -0.55 8.25 8.71 1fo5A20 ILE 59 HA 0.08 0.18 1.09 -0.75 4.18 4.78 1fo5A20 ILE 59 HB 0.03 0.14 0.12 -0.04 1.89 2.14 1fo5A20 ILE 59 HG12 0.09 0.32 -0.03 -0.04 1.49 1.83 1fo5A20 ILE 59 HG13 0.02 -0.33 -0.01 -0.04 1.21 0.85 1fo5A20 ILE 59 HG23 0.01 -0.03 0.01 -0.04 0.93 0.87 1fo5A20 ILE 59 HD13 0.04 -0.01 -0.38 -0.04 0.88 0.49 1fo5A20 VAL 60 H 0.03 0.59 0.41 -0.55 8.24 8.72 1fo5A20 VAL 60 HA -0.05 0.35 0.88 -0.75 4.13 4.56 1fo5A20 VAL 60 HB 0.01 -0.14 0.01 -0.04 2.12 1.96 1fo5A20 VAL 60 HG13 -0.04 0.02 -0.47 -0.04 0.97 0.45 1fo5A20 VAL 60 HG23 -0.03 -0.01 -0.20 -0.04 0.95 0.66 1fo5A20 ILE 61 H -0.04 0.68 0.26 -0.55 8.25 8.61 1fo5A20 ILE 61 HA -0.01 0.14 0.41 -0.75 4.18 3.96 1fo5A20 ILE 61 HB -0.02 -0.01 0.05 -0.04 1.89 1.87 1fo5A20 ILE 61 HG12 -0.03 -0.04 -0.10 -0.04 1.49 1.28 1fo5A20 ILE 61 HG13 -0.03 0.07 0.02 -0.04 1.21 1.23 1fo5A20 ILE 61 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.76 1fo5A20 ILE 61 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 1fo5A20 ASN 62 H -0.01 0.14 -0.01 -0.55 8.53 8.10 1fo5A20 ASN 62 HA -0.01 -0.07 0.46 -0.75 4.76 4.38 1fo5A20 ASN 62 HB2 -0.02 -0.02 0.21 -0.04 2.88 3.01 1fo5A20 ASN 62 HB3 -0.01 0.08 0.10 -0.04 2.79 2.91 1fo5A20 ASN 62 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 1fo5A20 ASN 62 HD22 -0.01 0.09 -0.01 -0.04 7.74 7.77 1fo5A20 GLY 63 H -0.03 0.20 0.58 -0.55 8.43 8.64 1fo5A20 GLY 63 HA2 -0.02 0.11 0.14 -0.51 4.01 3.73 1fo5A20 GLY 63 HA3 -0.02 0.01 0.45 -0.51 4.01 3.94 1fo5A20 ASP 64 H -0.04 0.56 0.41 -0.55 8.40 8.78 1fo5A20 ASP 64 HA -0.08 0.08 0.73 -0.75 4.63 4.60 1fo5A20 ASP 64 HB2 -0.05 -0.00 0.23 -0.04 2.71 2.84 1fo5A20 ASP 64 HB3 -0.06 0.09 -0.03 -0.04 2.70 2.66 1fo5A20 VAL 65 H -0.20 0.14 0.23 -0.55 8.24 7.85 1fo5A20 VAL 65 HA -0.15 0.25 1.00 -0.75 4.13 4.48 1fo5A20 VAL 65 HB -0.64 -0.00 0.11 -0.04 2.12 1.55 1fo5A20 VAL 65 HG13 -0.85 -0.02 0.07 -0.04 0.97 0.13 1fo5A20 VAL 65 HG23 -0.33 0.01 -0.04 -0.04 0.95 0.54 1fo5A20 GLU 66 H -0.04 0.82 0.46 -0.55 8.60 9.29 1fo5A20 GLU 66 HA -0.00 0.05 0.42 -0.75 4.29 4.01 1fo5A20 GLU 66 HB2 -0.07 0.10 -0.13 -0.04 2.09 1.95 1fo5A20 GLU 66 HB3 -0.05 -0.06 -0.14 -0.04 1.99 1.70 1fo5A20 GLU 66 HG2 -0.10 -0.06 -0.08 -0.04 2.34 2.06 1fo5A20 GLU 66 HG3 -0.13 -0.01 -0.26 -0.04 2.34 1.91 1fo5A20 PHE 67 H -0.09 0.31 0.22 -0.55 8.34 8.23 1fo5A20 PHE 67 HA 0.00 0.07 0.62 -0.75 4.62 4.55 1fo5A20 PHE 67 HB2 0.02 0.13 0.04 -0.04 3.15 3.31 1fo5A20 PHE 67 HB3 0.02 0.02 -0.02 -0.04 3.06 3.05 1fo5A20 PHE 67 HD2 0.02 -0.01 -0.15 -0.04 7.28 7.09 1fo5A20 PHE 67 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1fo5A20 PHE 67 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 1fo5A20 ILE 68 H 0.09 0.40 0.02 -0.55 8.25 8.21 1fo5A20 ILE 68 HA -0.31 0.15 0.57 -0.75 4.18 3.84 1fo5A20 ILE 68 HB -0.04 -0.15 -0.07 -0.04 1.89 1.59 1fo5A20 ILE 68 HG12 -0.11 -0.08 -0.61 -0.04 1.49 0.66 1fo5A20 ILE 68 HG13 -0.07 -0.11 -0.12 -0.04 1.21 0.87 1fo5A20 ILE 68 HG23 -0.08 0.01 0.01 -0.04 0.93 0.82 1fo5A20 ILE 68 HD13 -0.16 0.05 -0.04 -0.04 0.88 0.70 1fo5A20 GLY 69 H -0.01 0.10 0.08 -0.55 8.43 8.06 1fo5A20 GLY 69 HA2 0.05 0.04 0.30 -0.51 4.01 3.89 1fo5A20 GLY 69 HA3 0.05 -0.03 0.25 -0.51 4.01 3.76 1fo5A20 ALA 70 H 0.07 0.02 0.18 -0.55 8.40 8.12 1fo5A20 ALA 70 HA 0.10 0.18 0.80 -0.75 4.34 4.66 1fo5A20 ALA 70 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 1fo5A20 PRO 71 HA 0.28 0.07 0.10 -0.51 4.44 4.38 1fo5A20 PRO 71 HB2 0.09 -0.19 0.13 -0.04 2.28 2.26 1fo5A20 PRO 71 HB3 0.10 0.29 0.00 -0.04 2.02 2.37 1fo5A20 PRO 71 HG2 0.04 0.01 0.14 -0.04 2.03 2.17 1fo5A20 PRO 71 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 1fo5A20 PRO 71 HD2 0.06 0.16 0.11 -0.04 3.68 3.97 1fo5A20 PRO 71 HD3 0.06 0.01 0.21 -0.04 3.65 3.89 1fo5A20 THR 72 H -0.02 -0.07 0.06 -0.55 8.28 7.70 1fo5A20 THR 72 HA -0.03 0.35 0.35 -0.75 4.39 4.32 1fo5A20 THR 72 HB -0.10 0.05 0.14 -0.04 4.32 4.37 1fo5A20 THR 72 HG23 -0.53 0.02 -0.09 -0.04 1.22 0.57 1fo5A20 LYS 73 H -0.03 0.17 0.03 -0.55 8.42 8.04 1fo5A20 LYS 73 HA -0.00 0.18 0.24 -0.75 4.32 3.98 1fo5A20 LYS 73 HB2 0.00 0.14 0.01 -0.04 1.87 1.98 1fo5A20 LYS 73 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 1fo5A20 LYS 73 HG2 -0.03 -0.04 -0.05 -0.04 1.46 1.30 1fo5A20 LYS 73 HG3 -0.03 -0.08 0.02 -0.04 1.46 1.33 1fo5A20 LYS 73 HD2 -0.05 0.02 -0.19 -0.04 1.69 1.43 1fo5A20 LYS 73 HD3 -0.01 0.06 -0.37 -0.04 1.68 1.32 1fo5A20 LYS 73 HE2 -0.01 -0.06 -0.24 -0.04 2.99 2.64 1fo5A20 LYS 73 HE3 -0.03 -0.07 -0.17 -0.04 2.99 2.69 1fo5A20 GLU 74 H -0.01 0.34 -0.86 -0.55 8.60 7.52 1fo5A20 GLU 74 HA -0.02 -0.02 0.03 -0.75 4.29 3.53 1fo5A20 GLU 74 HB2 0.00 0.07 0.07 -0.04 2.09 2.19 1fo5A20 GLU 74 HB3 -0.00 0.10 0.03 -0.04 1.99 2.07 1fo5A20 GLU 74 HG2 -0.02 0.07 -0.06 -0.04 2.34 2.28 1fo5A20 GLU 74 HG3 -0.03 -0.12 -0.13 -0.04 2.34 2.02 1fo5A20 ALA 75 H -0.01 0.16 -0.22 -0.55 8.40 7.78 1fo5A20 ALA 75 HA -0.01 0.09 0.37 -0.75 4.34 4.03 1fo5A20 ALA 75 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 1fo5A20 LEU 76 H -0.03 0.36 -0.20 -0.55 8.37 7.96 1fo5A20 LEU 76 HA -0.03 0.14 0.61 -0.75 4.35 4.31 1fo5A20 LEU 76 HB2 -0.05 -0.02 0.04 -0.04 1.64 1.58 1fo5A20 LEU 76 HB3 -0.03 0.00 -0.07 -0.04 1.64 1.50 1fo5A20 LEU 76 HG -0.05 0.03 -0.05 -0.04 1.64 1.53 1fo5A20 LEU 76 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1fo5A20 LEU 76 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.78 1fo5A20 VAL 77 H -0.02 0.38 -0.13 -0.55 8.24 7.92 1fo5A20 VAL 77 HA -0.02 0.04 0.37 -0.75 4.13 3.77 1fo5A20 VAL 77 HB -0.02 0.05 0.02 -0.04 2.12 2.12 1fo5A20 VAL 77 HG13 -0.02 -0.02 -0.24 -0.04 0.97 0.64 1fo5A20 VAL 77 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 1fo5A20 GLU 78 H -0.02 0.60 -0.11 -0.55 8.60 8.53 1fo5A20 GLU 78 HA -0.01 0.01 0.33 -0.75 4.29 3.86 1fo5A20 GLU 78 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 1fo5A20 GLU 78 HB3 -0.01 0.20 0.04 -0.04 1.99 2.17 1fo5A20 GLU 78 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.27 1fo5A20 GLU 78 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 1fo5A20 ALA 79 H -0.02 0.19 -1.03 -0.55 8.40 7.00 1fo5A20 ALA 79 HA -0.01 0.10 0.80 -0.75 4.34 4.47 1fo5A20 ALA 79 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 1fo5A20 ILE 80 H -0.02 0.52 0.21 -0.55 8.25 8.41 1fo5A20 ILE 80 HA -0.02 0.02 0.25 -0.75 4.18 3.68 1fo5A20 ILE 80 HB -0.02 -0.02 0.06 -0.04 1.89 1.87 1fo5A20 ILE 80 HG12 -0.02 0.12 0.11 -0.04 1.49 1.66 1fo5A20 ILE 80 HG13 -0.01 0.07 -0.26 -0.04 1.21 0.97 1fo5A20 ILE 80 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1fo5A20 ILE 80 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.74 1fo5A20 LYS 81 H -0.01 0.40 -0.39 -0.55 8.42 7.87 1fo5A20 LYS 81 HA -0.01 0.09 0.71 -0.75 4.32 4.36 1fo5A20 LYS 81 HB2 -0.01 0.02 -0.02 -0.04 1.87 1.82 1fo5A20 LYS 81 HB3 -0.01 0.15 0.06 -0.04 1.79 1.94 1fo5A20 LYS 81 HG2 -0.01 0.09 -0.05 -0.04 1.46 1.44 1fo5A20 LYS 81 HG3 -0.01 -0.00 -0.09 -0.04 1.46 1.32 1fo5A20 LYS 81 HD2 -0.01 -0.10 -0.01 -0.04 1.69 1.53 1fo5A20 LYS 81 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1fo5A20 LYS 81 HE2 -0.01 0.07 0.03 -0.04 2.99 3.04 1fo5A20 LYS 81 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1fo5A20 LYS 82 H -0.01 0.14 -0.06 -0.55 8.42 7.94 1fo5A20 LYS 82 HA -0.01 0.10 0.24 -0.75 4.32 3.90 1fo5A20 LYS 82 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 1fo5A20 LYS 82 HB3 -0.01 -0.04 0.13 -0.04 1.79 1.83 1fo5A20 LYS 82 HG2 -0.01 -0.01 0.10 -0.04 1.46 1.49 1fo5A20 LYS 82 HG3 -0.01 0.07 0.17 -0.04 1.46 1.65 1fo5A20 LYS 82 HD2 -0.01 0.02 -0.17 -0.04 1.69 1.49 1fo5A20 LYS 82 HD3 -0.01 -0.01 -0.26 -0.04 1.68 1.36 1fo5A20 LYS 82 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1fo5A20 LYS 82 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1fo5A20 ARG 83 H -0.01 0.53 -0.52 -0.55 8.46 7.91 1fo5A20 ARG 83 HA -0.01 -0.00 0.60 -0.75 4.34 4.18 1fo5A20 ARG 83 HB2 -0.01 0.08 -0.10 -0.04 1.90 1.82 1fo5A20 ARG 83 HB3 -0.01 -0.09 0.02 -0.04 1.80 1.67 1fo5A20 ARG 83 HG2 -0.01 0.04 -0.08 -0.04 1.67 1.58 1fo5A20 ARG 83 HG3 -0.02 -0.12 -0.22 -0.04 1.67 1.28 1fo5A20 ARG 83 HD2 -0.02 -0.06 -0.04 -0.04 3.22 3.06 1fo5A20 ARG 83 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1fo5A20 LEU 84 H -0.01 0.62 -0.28 -0.55 8.37 8.15 1fo5A20 LEU 84 HA -0.01 0.10 0.29 -0.75 4.35 3.98 1fo5A20 LEU 84 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.62 1fo5A20 LEU 84 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.59 1fo5A20 LEU 84 HG -0.01 0.16 0.01 -0.04 1.64 1.76 1fo5A20 LEU 84 HD13 -0.01 0.01 0.09 -0.04 0.93 0.98 1fo5A20 LEU 84 HD23 -0.01 -0.04 -0.00 -0.04 0.89 0.81