============================================================================= 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 0.161 10.249 -2.663 -99.200 -91.000 HIS 16 0.900 -10.118 8.903 -11.335 -99.200 -91.000 TYR 39 0.840 -7.828 4.037 -4.905 -99.200 -91.000 TYR 52 0.840 7.749 7.638 -1.878 -99.200 -91.000 PHE 68 1.000 6.702 6.419 -11.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fo5A12 MET 0 HA 0.00 -0.10 0.19 -0.75 4.52 3.86 1fo5A12 MET 0 HB2 0.01 -0.02 0.05 -0.04 2.15 2.14 1fo5A12 MET 0 HB3 0.01 0.05 -0.10 -0.04 2.03 1.94 1fo5A12 MET 0 HG2 0.00 -0.01 0.01 -0.04 2.63 2.60 1fo5A12 MET 0 HG3 0.00 -0.02 0.02 -0.04 2.56 2.53 1fo5A12 MET 0 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.06 1fo5A12 SER 1 H 0.01 0.05 0.06 -0.55 8.46 8.03 1fo5A12 SER 1 HA 0.01 0.05 0.52 -0.75 4.49 4.31 1fo5A12 SER 1 HB2 0.01 -0.03 0.16 -0.04 3.95 4.04 1fo5A12 SER 1 HB3 0.01 -0.01 0.02 -0.04 3.93 3.90 1fo5A12 LYS 2 H 0.01 0.27 0.21 -0.55 8.42 8.35 1fo5A12 LYS 2 HA 0.01 0.26 0.52 -0.75 4.32 4.36 1fo5A12 LYS 2 HB2 0.01 0.01 -0.19 -0.04 1.87 1.67 1fo5A12 LYS 2 HB3 0.01 -0.05 0.04 -0.04 1.79 1.76 1fo5A12 LYS 2 HG2 0.02 -0.10 -0.09 -0.04 1.46 1.24 1fo5A12 LYS 2 HG3 0.02 0.03 -0.18 -0.04 1.46 1.29 1fo5A12 LYS 2 HD2 0.01 -0.00 -0.18 -0.04 1.69 1.48 1fo5A12 LYS 2 HD3 0.01 0.11 0.09 -0.04 1.68 1.85 1fo5A12 LYS 2 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1fo5A12 LYS 2 HE3 0.01 -0.08 -0.06 -0.04 2.99 2.82 1fo5A12 VAL 3 H 0.01 0.66 -0.00 -0.55 8.24 8.36 1fo5A12 VAL 3 HA 0.01 0.16 0.96 -0.75 4.13 4.51 1fo5A12 VAL 3 HB 0.01 -0.01 0.00 -0.04 2.12 2.09 1fo5A12 VAL 3 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1fo5A12 VAL 3 HG23 0.01 -0.00 0.02 -0.04 0.95 0.94 1fo5A12 LYS 4 H 0.02 0.57 0.17 -0.55 8.42 8.63 1fo5A12 LYS 4 HA 0.03 0.15 0.73 -0.75 4.32 4.48 1fo5A12 LYS 4 HB2 0.03 0.19 0.04 -0.04 1.87 2.09 1fo5A12 LYS 4 HB3 0.04 -0.07 -0.28 -0.04 1.79 1.44 1fo5A12 LYS 4 HG2 0.04 -0.05 -0.07 -0.04 1.46 1.33 1fo5A12 LYS 4 HG3 0.03 0.01 0.00 -0.04 1.46 1.47 1fo5A12 LYS 4 HD2 0.02 -0.01 -0.14 -0.04 1.69 1.53 1fo5A12 LYS 4 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1fo5A12 LYS 4 HE2 0.02 0.01 -0.08 -0.04 2.99 2.91 1fo5A12 LYS 4 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1fo5A12 ILE 5 H 0.04 0.52 0.30 -0.55 8.25 8.56 1fo5A12 ILE 5 HA 0.05 0.29 0.27 -0.75 4.18 4.03 1fo5A12 ILE 5 HB 0.05 -0.08 0.05 -0.04 1.89 1.86 1fo5A12 ILE 5 HG12 0.04 -0.08 -0.08 -0.04 1.49 1.32 1fo5A12 ILE 5 HG13 0.04 0.06 0.09 -0.04 1.21 1.35 1fo5A12 ILE 5 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.80 1fo5A12 ILE 5 HD13 0.03 0.02 -0.38 -0.04 0.88 0.50 1fo5A12 GLU 6 H 0.09 0.55 0.30 -0.55 8.60 8.99 1fo5A12 GLU 6 HA 0.10 0.16 0.77 -0.75 4.29 4.57 1fo5A12 GLU 6 HB2 0.14 -0.03 -0.02 -0.04 2.09 2.14 1fo5A12 GLU 6 HB3 0.16 -0.00 0.04 -0.04 1.99 2.14 1fo5A12 GLU 6 HG2 0.09 0.06 -0.06 -0.04 2.34 2.39 1fo5A12 GLU 6 HG3 0.09 -0.03 -0.37 -0.04 2.34 1.99 1fo5A12 LEU 7 H 0.12 0.61 0.22 -0.55 8.37 8.78 1fo5A12 LEU 7 HA 0.16 0.14 1.00 -0.75 4.35 4.90 1fo5A12 LEU 7 HB2 0.26 0.04 0.25 -0.04 1.64 2.15 1fo5A12 LEU 7 HB3 0.26 -0.07 0.09 -0.04 1.64 1.88 1fo5A12 LEU 7 HG 0.13 0.06 -0.56 -0.04 1.64 1.23 1fo5A12 LEU 7 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.81 1fo5A12 LEU 7 HD23 0.12 -0.00 0.01 -0.04 0.89 0.97 1fo5A12 PHE 8 H 0.23 0.71 0.24 -0.55 8.34 8.96 1fo5A12 PHE 8 HA -0.06 0.34 0.76 -0.75 4.62 4.90 1fo5A12 PHE 8 HB2 0.01 -0.06 -0.06 -0.04 3.15 3.00 1fo5A12 PHE 8 HB3 0.01 0.01 0.19 -0.04 3.06 3.23 1fo5A12 PHE 8 HD2 -0.05 0.01 -0.14 -0.04 7.28 7.06 1fo5A12 PHE 8 HE2 -0.07 0.11 -0.10 -0.04 7.38 7.28 1fo5A12 PHE 8 HZ -0.08 0.05 -0.46 -0.04 7.32 6.80 1fo5A12 THR 9 H -0.18 0.61 0.43 -0.55 8.28 8.59 1fo5A12 THR 9 HA 0.04 0.10 0.39 -0.75 4.39 4.17 1fo5A12 THR 9 HB 0.08 0.08 0.28 -0.04 4.32 4.72 1fo5A12 THR 9 HG23 0.09 0.00 -0.26 -0.04 1.22 1.01 1fo5A12 SER 10 H 0.02 0.18 0.03 -0.55 8.46 8.14 1fo5A12 SER 10 HA 0.12 0.07 0.13 -0.75 4.49 4.05 1fo5A12 SER 10 HB2 -0.05 -0.09 0.37 -0.04 3.95 4.13 1fo5A12 SER 10 HB3 0.05 0.07 0.22 -0.04 3.93 4.23 1fo5A12 PRO 11 HA -0.04 0.08 0.39 -0.51 4.44 4.36 1fo5A12 PRO 11 HB2 -0.03 0.05 -0.12 -0.04 2.28 2.13 1fo5A12 PRO 11 HB3 0.01 0.19 0.08 -0.04 2.02 2.26 1fo5A12 PRO 11 HG2 0.03 -0.15 -0.17 -0.04 2.03 1.71 1fo5A12 PRO 11 HG3 0.06 0.11 0.03 -0.04 2.03 2.18 1fo5A12 PRO 11 HD2 0.14 0.07 -0.01 -0.04 3.68 3.84 1fo5A12 PRO 11 HD3 0.06 0.08 0.07 -0.04 3.65 3.83 1fo5A12 MET 12 H -0.11 0.14 0.19 -0.55 8.47 8.14 1fo5A12 MET 12 HA -0.49 0.04 0.42 -0.75 4.52 3.73 1fo5A12 MET 12 HB2 -0.08 0.05 0.18 -0.04 2.15 2.26 1fo5A12 MET 12 HB3 -0.08 -0.01 0.21 -0.04 2.03 2.11 1fo5A12 MET 12 HG2 -0.07 0.00 -0.12 -0.04 2.63 2.41 1fo5A12 MET 12 HG3 -0.06 0.01 0.04 -0.04 2.56 2.51 1fo5A12 MET 12 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1fo5A12 CYS 13 H -0.77 0.20 0.20 -0.55 8.50 7.58 1fo5A12 CYS 13 HA -0.05 0.01 0.38 -0.75 4.58 4.16 1fo5A12 CYS 13 HB2 -0.06 0.19 0.44 -0.04 2.97 3.50 1fo5A12 CYS 13 HB3 -0.02 -0.05 0.08 -0.04 2.97 2.95 1fo5A12 PRO 14 HA 0.04 0.06 0.22 -0.51 4.44 4.25 1fo5A12 PRO 14 HB2 0.04 -0.09 0.14 -0.04 2.28 2.32 1fo5A12 PRO 14 HB3 0.02 0.04 0.11 -0.04 2.02 2.14 1fo5A12 PRO 14 HG2 -0.00 0.05 -0.11 -0.04 2.03 1.92 1fo5A12 PRO 14 HG3 -0.00 0.03 -0.03 -0.04 2.03 1.99 1fo5A12 PRO 14 HD2 -0.09 0.24 -0.57 -0.04 3.68 3.21 1fo5A12 PRO 14 HD3 -0.03 0.10 0.09 -0.04 3.65 3.77 1fo5A12 HIS 15 H -0.03 0.41 -0.64 -0.55 8.41 7.61 1fo5A12 HIS 15 HA 0.15 -0.03 0.61 -0.75 4.63 4.60 1fo5A12 HIS 15 HB2 0.11 -0.02 0.13 -0.04 3.26 3.45 1fo5A12 HIS 15 HB3 0.06 -0.11 -0.07 -0.04 3.20 3.04 1fo5A12 HIS 15 HD2 0.04 0.17 -0.18 -0.04 6.97 6.95 1fo5A12 HIS 15 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 1fo5A12 CYS 16 H 0.11 0.47 -0.49 -0.55 8.50 8.04 1fo5A12 CYS 16 HA 0.01 0.13 0.58 -0.75 4.58 4.55 1fo5A12 CYS 16 HB2 0.05 0.01 0.08 -0.04 2.97 3.07 1fo5A12 CYS 16 HB3 0.01 -0.03 0.06 -0.04 2.97 2.97 1fo5A12 PRO 17 HA -0.05 0.10 0.34 -0.51 4.44 4.32 1fo5A12 PRO 17 HB2 -0.01 0.00 0.09 -0.04 2.28 2.32 1fo5A12 PRO 17 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1fo5A12 PRO 17 HG2 0.01 0.04 0.10 -0.04 2.03 2.15 1fo5A12 PRO 17 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 1fo5A12 PRO 17 HD2 0.04 0.09 0.21 -0.04 3.68 3.98 1fo5A12 PRO 17 HD3 0.02 0.17 0.16 -0.04 3.65 3.95 1fo5A12 ALA 18 H -0.05 0.14 -0.55 -0.55 8.40 7.39 1fo5A12 ALA 18 HA 0.01 0.02 0.20 -0.75 4.34 3.81 1fo5A12 ALA 18 HB3 0.08 0.05 0.08 -0.04 1.41 1.58 1fo5A12 ALA 19 H -0.57 0.20 0.03 -0.55 8.40 7.52 1fo5A12 ALA 19 HA -0.03 0.05 0.40 -0.75 4.34 4.01 1fo5A12 ALA 19 HB3 -0.15 0.04 0.03 -0.04 1.41 1.28 1fo5A12 LYS 20 H -0.20 0.10 -0.47 -0.55 8.42 7.30 1fo5A12 LYS 20 HA -0.07 0.09 0.39 -0.75 4.32 3.98 1fo5A12 LYS 20 HB2 -0.11 0.03 0.04 -0.04 1.87 1.79 1fo5A12 LYS 20 HB3 -0.06 0.04 0.04 -0.04 1.79 1.77 1fo5A12 LYS 20 HG2 -0.07 -0.01 -0.01 -0.04 1.46 1.33 1fo5A12 LYS 20 HG3 -0.05 0.02 -0.01 -0.04 1.46 1.37 1fo5A12 LYS 20 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.57 1fo5A12 LYS 20 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.58 1fo5A12 LYS 20 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 1fo5A12 LYS 20 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1fo5A12 ARG 21 H -0.05 0.71 0.09 -0.55 8.46 8.66 1fo5A12 ARG 21 HA -0.01 0.04 0.43 -0.75 4.34 4.04 1fo5A12 ARG 21 HB2 -0.01 0.09 0.11 -0.04 1.90 2.05 1fo5A12 ARG 21 HB3 -0.00 -0.05 -0.04 -0.04 1.80 1.67 1fo5A12 ARG 21 HG2 -0.01 0.00 0.05 -0.04 1.67 1.67 1fo5A12 ARG 21 HG3 -0.02 0.02 0.11 -0.04 1.67 1.74 1fo5A12 ARG 21 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.15 1fo5A12 ARG 21 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1fo5A12 VAL 22 H -0.02 0.54 -0.15 -0.55 8.24 8.06 1fo5A12 VAL 22 HA 0.01 0.00 0.36 -0.75 4.13 3.74 1fo5A12 VAL 22 HB 0.02 0.04 0.05 -0.04 2.12 2.19 1fo5A12 VAL 22 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.91 1fo5A12 VAL 22 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.87 1fo5A12 VAL 23 H -0.01 0.59 -0.25 -0.55 8.24 8.02 1fo5A12 VAL 23 HA 0.01 0.05 0.54 -0.75 4.13 3.97 1fo5A12 VAL 23 HB 0.00 -0.03 0.04 -0.04 2.12 2.09 1fo5A12 VAL 23 HG13 -0.02 0.03 -0.05 -0.04 0.97 0.89 1fo5A12 VAL 23 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1fo5A12 GLU 24 H -0.01 0.45 -0.16 -0.55 8.60 8.33 1fo5A12 GLU 24 HA -0.00 0.06 0.52 -0.75 4.29 4.11 1fo5A12 GLU 24 HB2 -0.01 0.04 0.23 -0.04 2.09 2.31 1fo5A12 GLU 24 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.91 1fo5A12 GLU 24 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1fo5A12 GLU 24 HG3 -0.01 0.08 0.02 -0.04 2.34 2.39 1fo5A12 GLU 25 H -0.00 0.69 -0.04 -0.55 8.60 8.71 1fo5A12 GLU 25 HA 0.00 0.03 0.29 -0.75 4.29 3.86 1fo5A12 GLU 25 HB2 0.00 0.07 0.09 -0.04 2.09 2.21 1fo5A12 GLU 25 HB3 0.01 0.01 0.16 -0.04 1.99 2.12 1fo5A12 GLU 25 HG2 0.01 -0.06 -0.06 -0.04 2.34 2.19 1fo5A12 GLU 25 HG3 0.01 0.01 -0.05 -0.04 2.34 2.27 1fo5A12 VAL 26 H 0.01 0.54 -0.06 -0.55 8.24 8.18 1fo5A12 VAL 26 HA 0.01 -0.00 0.16 -0.75 4.13 3.54 1fo5A12 VAL 26 HB 0.01 0.07 0.04 -0.04 2.12 2.21 1fo5A12 VAL 26 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 1fo5A12 VAL 26 HG23 0.02 0.01 0.03 -0.04 0.95 0.96 1fo5A12 ALA 27 H 0.00 0.40 -0.56 -0.55 8.40 7.69 1fo5A12 ALA 27 HA 0.00 0.07 0.10 -0.75 4.34 3.76 1fo5A12 ALA 27 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 1fo5A12 ASN 28 H 0.00 0.56 -0.22 -0.55 8.53 8.33 1fo5A12 ASN 28 HA 0.00 -0.02 0.54 -0.75 4.76 4.53 1fo5A12 ASN 28 HB2 0.00 0.11 0.13 -0.04 2.88 3.08 1fo5A12 ASN 28 HB3 0.00 -0.05 -0.03 -0.04 2.79 2.67 1fo5A12 ASN 28 HD21 0.00 0.39 0.13 -0.04 7.03 7.52 1fo5A12 ASN 28 HD22 -0.00 -0.15 -0.14 -0.04 7.74 7.41 1fo5A12 GLU 29 H 0.00 0.19 -0.20 -0.55 8.60 8.05 1fo5A12 GLU 29 HA 0.00 0.05 0.52 -0.75 4.29 4.11 1fo5A12 GLU 29 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 1fo5A12 GLU 29 HB3 0.00 -0.11 -0.01 -0.04 1.99 1.84 1fo5A12 GLU 29 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.25 1fo5A12 GLU 29 HG3 0.00 0.09 -0.00 -0.04 2.34 2.39 1fo5A12 MET 30 H 0.01 0.69 -0.02 -0.55 8.47 8.59 1fo5A12 MET 30 HA 0.00 0.17 0.78 -0.75 4.52 4.72 1fo5A12 MET 30 HB2 0.01 0.04 -0.05 -0.04 2.15 2.11 1fo5A12 MET 30 HB3 0.01 -0.23 0.07 -0.04 2.03 1.84 1fo5A12 MET 30 HG2 0.00 0.21 -0.15 -0.04 2.63 2.65 1fo5A12 MET 30 HG3 0.01 -0.03 -0.08 -0.04 2.56 2.42 1fo5A12 MET 30 HE3 0.00 0.01 0.00 -0.04 2.10 2.08 1fo5A12 PRO 31 HA 0.00 0.05 0.49 -0.51 4.44 4.48 1fo5A12 PRO 31 HB2 0.00 -0.06 0.20 -0.04 2.28 2.38 1fo5A12 PRO 31 HB3 0.00 0.16 0.13 -0.04 2.02 2.27 1fo5A12 PRO 31 HG2 0.00 -0.06 -0.03 -0.04 2.03 1.90 1fo5A12 PRO 31 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1fo5A12 PRO 31 HD2 0.00 -0.00 0.11 -0.04 3.68 3.75 1fo5A12 PRO 31 HD3 0.00 0.38 -0.11 -0.04 3.65 3.87 1fo5A12 ASP 32 H 0.01 0.29 -0.92 -0.55 8.40 7.23 1fo5A12 ASP 32 HA 0.01 0.16 0.77 -0.75 4.63 4.81 1fo5A12 ASP 32 HB2 0.00 0.08 -0.31 -0.04 2.71 2.44 1fo5A12 ASP 32 HB3 0.00 -0.11 -0.01 -0.04 2.70 2.55 1fo5A12 ALA 33 H 0.01 0.10 0.02 -0.55 8.40 7.98 1fo5A12 ALA 33 HA 0.01 0.20 0.32 -0.75 4.34 4.11 1fo5A12 ALA 33 HB3 0.01 -0.02 -0.13 -0.04 1.41 1.23 1fo5A12 VAL 34 H 0.01 -0.00 -0.60 -0.55 8.24 7.10 1fo5A12 VAL 34 HA 0.01 0.20 0.52 -0.75 4.13 4.10 1fo5A12 VAL 34 HB 0.01 0.17 0.03 -0.04 2.12 2.29 1fo5A12 VAL 34 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 1fo5A12 VAL 34 HG23 0.02 -0.03 -0.15 -0.04 0.95 0.74 1fo5A12 GLU 35 H 0.02 0.61 0.26 -0.55 8.60 8.94 1fo5A12 GLU 35 HA 0.02 0.07 0.47 -0.75 4.29 4.10 1fo5A12 GLU 35 HB2 0.02 0.01 0.02 -0.04 2.09 2.11 1fo5A12 GLU 35 HB3 0.03 -0.05 -0.06 -0.04 1.99 1.87 1fo5A12 GLU 35 HG2 0.02 -0.03 0.09 -0.04 2.34 2.38 1fo5A12 GLU 35 HG3 0.02 0.16 -0.07 -0.04 2.34 2.40 1fo5A12 VAL 36 H 0.03 0.21 0.08 -0.55 8.24 8.01 1fo5A12 VAL 36 HA 0.05 0.26 0.92 -0.75 4.13 4.60 1fo5A12 VAL 36 HB 0.04 -0.01 -0.01 -0.04 2.12 2.10 1fo5A12 VAL 36 HG13 0.07 -0.03 -0.23 -0.04 0.97 0.73 1fo5A12 VAL 36 HG23 0.03 0.04 -0.26 -0.04 0.95 0.71 1fo5A12 GLU 37 H 0.08 0.51 0.10 -0.55 8.60 8.73 1fo5A12 GLU 37 HA 0.06 0.16 0.74 -0.75 4.29 4.50 1fo5A12 GLU 37 HB2 0.08 -0.00 0.28 -0.04 2.09 2.40 1fo5A12 GLU 37 HB3 0.06 -0.02 0.01 -0.04 1.99 1.99 1fo5A12 GLU 37 HG2 0.05 0.04 -0.28 -0.04 2.34 2.10 1fo5A12 GLU 37 HG3 0.05 -0.00 -0.04 -0.04 2.34 2.31 1fo5A12 TYR 38 H 0.15 0.27 -0.01 -0.55 8.29 8.14 1fo5A12 TYR 38 HA 0.00 0.11 0.85 -0.75 4.56 4.77 1fo5A12 TYR 38 HB2 -0.00 -0.03 0.10 -0.04 3.06 3.08 1fo5A12 TYR 38 HB3 -0.02 0.05 0.14 -0.04 2.98 3.11 1fo5A12 TYR 38 HD2 -0.01 0.03 0.04 -0.04 7.15 7.16 1fo5A12 TYR 38 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1fo5A12 ILE 39 H -0.27 0.66 0.09 -0.55 8.25 8.18 1fo5A12 ILE 39 HA -0.29 0.08 0.80 -0.75 4.18 4.02 1fo5A12 ILE 39 HB -0.31 -0.01 0.03 -0.04 1.89 1.56 1fo5A12 ILE 39 HG12 -0.41 -0.05 0.00 -0.04 1.49 0.99 1fo5A12 ILE 39 HG13 0.03 0.03 -0.07 -0.04 1.21 1.15 1fo5A12 ILE 39 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.63 1fo5A12 ILE 39 HD13 0.10 0.02 -0.15 -0.04 0.88 0.81 1fo5A12 ASN 40 H -0.41 0.14 0.08 -0.55 8.53 7.80 1fo5A12 ASN 40 HA -0.40 0.30 0.79 -0.75 4.76 4.69 1fo5A12 ASN 40 HB2 -0.33 0.03 0.12 -0.04 2.88 2.65 1fo5A12 ASN 40 HB3 -0.25 -0.05 0.14 -0.04 2.79 2.58 1fo5A12 ASN 40 HD21 -0.14 -0.18 -0.19 -0.04 7.03 6.47 1fo5A12 ASN 40 HD22 -0.10 0.11 -0.27 -0.04 7.74 7.44 1fo5A12 VAL 41 H -0.24 0.46 0.03 -0.55 8.24 7.94 1fo5A12 VAL 41 HA -0.31 0.03 0.44 -0.75 4.13 3.53 1fo5A12 VAL 41 HB -0.07 -0.04 -0.07 -0.04 2.12 1.90 1fo5A12 VAL 41 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.82 1fo5A12 VAL 41 HG23 -0.12 0.02 -0.09 -0.04 0.95 0.71 1fo5A12 MET 42 H -0.16 0.16 0.07 -0.55 8.47 7.99 1fo5A12 MET 42 HA -0.05 0.06 0.22 -0.75 4.52 3.99 1fo5A12 MET 42 HB2 -0.06 0.19 0.27 -0.04 2.15 2.51 1fo5A12 MET 42 HB3 -0.08 -0.13 0.02 -0.04 2.03 1.80 1fo5A12 MET 42 HG2 -0.04 0.01 -0.20 -0.04 2.63 2.36 1fo5A12 MET 42 HG3 -0.03 0.01 0.01 -0.04 2.56 2.50 1fo5A12 MET 42 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.01 1fo5A12 GLU 43 H -0.10 0.17 0.13 -0.55 8.60 8.26 1fo5A12 GLU 43 HA -0.04 0.11 0.46 -0.75 4.29 4.06 1fo5A12 GLU 43 HB2 -0.08 -0.03 0.13 -0.04 2.09 2.07 1fo5A12 GLU 43 HB3 -0.05 0.02 0.02 -0.04 1.99 1.94 1fo5A12 GLU 43 HG2 -0.04 0.03 0.03 -0.04 2.34 2.32 1fo5A12 GLU 43 HG3 -0.06 -0.04 0.06 -0.04 2.34 2.26 1fo5A12 ASN 44 H -0.15 0.04 -0.00 -0.55 8.53 7.87 1fo5A12 ASN 44 HA -0.06 0.07 0.20 -0.75 4.76 4.22 1fo5A12 ASN 44 HB2 -0.15 0.08 -0.03 -0.04 2.88 2.74 1fo5A12 ASN 44 HB3 -0.25 -0.05 0.04 -0.04 2.79 2.49 1fo5A12 ASN 44 HD21 -1.18 -0.02 -0.21 -0.04 7.03 5.58 1fo5A12 ASN 44 HD22 -1.70 -0.05 -0.36 -0.04 7.74 5.59 1fo5A12 PRO 45 HA 0.04 0.14 0.57 -0.51 4.44 4.68 1fo5A12 PRO 45 HB2 0.02 -0.08 0.02 -0.04 2.28 2.20 1fo5A12 PRO 45 HB3 0.02 0.10 0.12 -0.04 2.02 2.22 1fo5A12 PRO 45 HG2 0.07 -0.01 0.08 -0.04 2.03 2.12 1fo5A12 PRO 45 HG3 0.03 0.08 0.07 -0.04 2.03 2.16 1fo5A12 PRO 45 HD2 0.04 0.05 0.18 -0.04 3.68 3.92 1fo5A12 PRO 45 HD3 0.01 0.20 0.17 -0.04 3.65 3.98 1fo5A12 GLN 46 H 0.05 0.22 0.15 -0.55 8.47 8.35 1fo5A12 GLN 46 HA 0.18 0.08 0.24 -0.75 4.36 4.10 1fo5A12 GLN 46 HB2 -0.02 0.01 0.03 -0.04 2.15 2.13 1fo5A12 GLN 46 HB3 -0.06 0.03 0.01 -0.04 2.02 1.96 1fo5A12 GLN 46 HG2 0.06 0.03 0.00 -0.04 2.40 2.45 1fo5A12 GLN 46 HG3 0.05 0.05 0.08 -0.04 2.39 2.52 1fo5A12 GLN 46 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 1fo5A12 GLN 46 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1fo5A12 LYS 47 H -0.04 0.05 -0.68 -0.55 8.42 7.19 1fo5A12 LYS 47 HA -0.17 0.05 0.18 -0.75 4.32 3.62 1fo5A12 LYS 47 HB2 -0.08 0.04 0.07 -0.04 1.87 1.86 1fo5A12 LYS 47 HB3 -0.05 -0.03 0.01 -0.04 1.79 1.68 1fo5A12 LYS 47 HG2 -0.01 -0.00 -0.05 -0.04 1.46 1.36 1fo5A12 LYS 47 HG3 0.01 0.05 -0.18 -0.04 1.46 1.30 1fo5A12 LYS 47 HD2 -0.04 0.01 -0.22 -0.04 1.69 1.39 1fo5A12 LYS 47 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 1fo5A12 LYS 47 HE2 0.12 0.17 -0.11 -0.04 2.99 3.13 1fo5A12 LYS 47 HE3 -0.05 0.02 -0.43 -0.04 2.99 2.49 1fo5A12 ALA 48 H -0.60 0.16 -0.67 -0.55 8.40 6.75 1fo5A12 ALA 48 HA -0.89 0.19 0.72 -0.75 4.34 3.61 1fo5A12 ALA 48 HB3 -0.62 -0.01 0.05 -0.04 1.41 0.79 1fo5A12 MET 49 H -1.52 0.05 0.08 -0.55 8.47 6.52 1fo5A12 MET 49 HA -0.41 0.10 0.32 -0.75 4.52 3.77 1fo5A12 MET 49 HB2 -0.31 0.03 0.07 -0.04 2.15 1.90 1fo5A12 MET 49 HB3 -0.88 -0.09 0.16 -0.04 2.03 1.18 1fo5A12 MET 49 HG2 0.02 -0.09 -0.02 -0.04 2.63 2.50 1fo5A12 MET 49 HG3 -0.17 0.04 -0.19 -0.04 2.56 2.21 1fo5A12 MET 49 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.07 1fo5A12 GLU 50 H -0.44 0.22 -0.57 -0.55 8.60 7.27 1fo5A12 GLU 50 HA -0.13 -0.00 0.37 -0.75 4.29 3.77 1fo5A12 GLU 50 HB2 -0.10 -0.04 -0.03 -0.04 2.09 1.88 1fo5A12 GLU 50 HB3 -0.17 -0.10 -0.13 -0.04 1.99 1.55 1fo5A12 GLU 50 HG2 -0.47 0.02 -0.41 -0.04 2.34 1.44 1fo5A12 GLU 50 HG3 -0.23 0.01 -0.34 -0.04 2.34 1.74 1fo5A12 TYR 51 H -0.35 0.37 -0.37 -0.55 8.29 7.39 1fo5A12 TYR 51 HA -0.04 -0.04 0.16 -0.75 4.56 3.89 1fo5A12 TYR 51 HB2 -0.07 0.07 -0.03 -0.04 3.06 2.99 1fo5A12 TYR 51 HB3 -0.02 -0.06 0.07 -0.04 2.98 2.93 1fo5A12 TYR 51 HD2 -0.06 -0.04 -0.04 -0.04 7.15 6.98 1fo5A12 TYR 51 HE2 -0.05 -0.05 -0.02 -0.04 6.85 6.69 1fo5A12 GLY 52 H 0.13 0.08 0.12 -0.55 8.43 8.21 1fo5A12 GLY 52 HA2 0.05 0.01 0.52 -0.51 4.01 4.08 1fo5A12 GLY 52 HA3 0.05 0.03 0.33 -0.51 4.01 3.91 1fo5A12 ILE 53 H 0.05 0.11 0.17 -0.55 8.25 8.03 1fo5A12 ILE 53 HA 0.04 -0.01 0.37 -0.75 4.18 3.82 1fo5A12 ILE 53 HB 0.07 -0.03 0.10 -0.04 1.89 1.99 1fo5A12 ILE 53 HG12 0.24 0.18 -0.14 -0.04 1.49 1.72 1fo5A12 ILE 53 HG13 0.09 -0.06 -0.43 -0.04 1.21 0.78 1fo5A12 ILE 53 HG23 0.08 0.00 -0.18 -0.04 0.93 0.79 1fo5A12 ILE 53 HD13 0.29 -0.02 -0.07 -0.04 0.88 1.04 1fo5A12 MET 54 H 0.06 0.38 -1.20 -0.55 8.47 7.17 1fo5A12 MET 54 HA -0.03 0.09 0.19 -0.75 4.52 4.02 1fo5A12 MET 54 HB2 -0.03 -0.09 0.26 -0.04 2.15 2.25 1fo5A12 MET 54 HB3 -0.07 0.06 0.08 -0.04 2.03 2.06 1fo5A12 MET 54 HG2 -0.05 0.09 -0.15 -0.04 2.63 2.49 1fo5A12 MET 54 HG3 -0.01 -0.06 -0.33 -0.04 2.56 2.12 1fo5A12 MET 54 HE3 -0.01 -0.03 -0.06 -0.04 2.10 1.96 1fo5A12 ALA 55 H -0.05 0.45 0.25 -0.55 8.40 8.50 1fo5A12 ALA 55 HA -0.08 -0.03 0.30 -0.75 4.34 3.77 1fo5A12 ALA 55 HB3 -0.17 0.04 0.03 -0.04 1.41 1.26 1fo5A12 VAL 56 H -0.52 0.24 0.21 -0.55 8.24 7.62 1fo5A12 VAL 56 HA -0.27 0.08 0.18 -0.75 4.13 3.37 1fo5A12 VAL 56 HB -0.08 -0.01 -0.23 -0.04 2.12 1.76 1fo5A12 VAL 56 HG13 -0.03 -0.04 -0.13 -0.04 0.97 0.74 1fo5A12 VAL 56 HG23 -0.01 0.01 0.12 -0.04 0.95 1.03 1fo5A12 PRO 57 HA -0.03 0.04 0.38 -0.51 4.44 4.32 1fo5A12 PRO 57 HB2 0.11 -0.04 -0.10 -0.04 2.28 2.22 1fo5A12 PRO 57 HB3 0.07 -0.04 -0.00 -0.04 2.02 2.00 1fo5A12 PRO 57 HG2 0.26 -0.16 -0.13 -0.04 2.03 1.96 1fo5A12 PRO 57 HG3 0.13 0.29 -0.29 -0.04 2.03 2.12 1fo5A12 PRO 57 HD2 0.26 0.16 0.45 -0.04 3.68 4.51 1fo5A12 PRO 57 HD3 0.07 0.07 0.12 -0.04 3.65 3.87 1fo5A12 THR 58 H 0.11 0.55 0.26 -0.55 8.28 8.66 1fo5A12 THR 58 HA 0.13 0.15 0.58 -0.75 4.39 4.49 1fo5A12 THR 58 HB 0.08 0.07 0.17 -0.04 4.32 4.60 1fo5A12 THR 58 HG23 0.08 -0.06 -0.16 -0.04 1.22 1.03 1fo5A12 ILE 59 H 0.19 0.57 0.31 -0.55 8.25 8.76 1fo5A12 ILE 59 HA 0.15 0.18 0.85 -0.75 4.18 4.61 1fo5A12 ILE 59 HB 0.12 0.13 0.09 -0.04 1.89 2.20 1fo5A12 ILE 59 HG12 0.12 -0.36 0.11 -0.04 1.49 1.32 1fo5A12 ILE 59 HG13 0.15 0.14 -0.07 -0.04 1.21 1.39 1fo5A12 ILE 59 HG23 0.09 0.00 0.04 -0.04 0.93 1.02 1fo5A12 ILE 59 HD13 0.18 0.00 -0.13 -0.04 0.88 0.89 1fo5A12 VAL 60 H 0.10 0.56 0.35 -0.55 8.24 8.71 1fo5A12 VAL 60 HA 0.04 0.24 0.54 -0.75 4.13 4.19 1fo5A12 VAL 60 HB 0.08 -0.13 -0.00 -0.04 2.12 2.03 1fo5A12 VAL 60 HG13 0.03 0.06 -0.37 -0.04 0.97 0.64 1fo5A12 VAL 60 HG23 0.13 -0.01 -0.21 -0.04 0.95 0.82 1fo5A12 ILE 61 H 0.02 0.59 0.03 -0.55 8.25 8.34 1fo5A12 ILE 61 HA 0.03 0.21 0.75 -0.75 4.18 4.42 1fo5A12 ILE 61 HB 0.02 -0.07 0.21 -0.04 1.89 2.01 1fo5A12 ILE 61 HG12 0.01 0.21 0.07 -0.04 1.49 1.74 1fo5A12 ILE 61 HG13 0.01 -0.22 -0.02 -0.04 1.21 0.94 1fo5A12 ILE 61 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1fo5A12 ILE 61 HD13 0.00 0.00 0.00 -0.04 0.88 0.85 1fo5A12 ASN 62 H 0.02 0.12 0.13 -0.55 8.53 8.25 1fo5A12 ASN 62 HA 0.02 0.05 0.40 -0.75 4.76 4.47 1fo5A12 ASN 62 HB2 0.01 0.06 0.18 -0.04 2.88 3.08 1fo5A12 ASN 62 HB3 0.01 -0.11 0.13 -0.04 2.79 2.77 1fo5A12 ASN 62 HD21 0.01 0.07 0.04 -0.04 7.03 7.10 1fo5A12 ASN 62 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 1fo5A12 GLY 63 H 0.00 -0.21 -0.08 -0.55 8.43 7.61 1fo5A12 GLY 63 HA2 0.01 0.17 0.36 -0.51 4.01 4.04 1fo5A12 GLY 63 HA3 0.00 0.00 0.41 -0.51 4.01 3.92 1fo5A12 ASP 64 H -0.00 -0.16 -0.14 -0.55 8.40 7.55 1fo5A12 ASP 64 HA -0.04 0.11 0.31 -0.75 4.63 4.26 1fo5A12 ASP 64 HB2 -0.01 -0.10 0.09 -0.04 2.71 2.65 1fo5A12 ASP 64 HB3 -0.03 0.16 -0.04 -0.04 2.70 2.75 1fo5A12 VAL 65 H -0.09 0.17 0.29 -0.55 8.24 8.06 1fo5A12 VAL 65 HA -0.04 0.21 0.86 -0.75 4.13 4.40 1fo5A12 VAL 65 HB -0.31 -0.05 0.20 -0.04 2.12 1.92 1fo5A12 VAL 65 HG13 -0.68 0.00 -0.03 -0.04 0.97 0.22 1fo5A12 VAL 65 HG23 -0.35 0.02 0.10 -0.04 0.95 0.68 1fo5A12 GLU 66 H 0.05 0.73 0.40 -0.55 8.60 9.22 1fo5A12 GLU 66 HA 0.03 0.08 0.36 -0.75 4.29 4.00 1fo5A12 GLU 66 HB2 -0.03 0.19 -0.11 -0.04 2.09 2.09 1fo5A12 GLU 66 HB3 0.00 -0.07 -0.23 -0.04 1.99 1.66 1fo5A12 GLU 66 HG2 -0.05 -0.08 -0.16 -0.04 2.34 2.00 1fo5A12 GLU 66 HG3 -0.11 -0.00 0.11 -0.04 2.34 2.30 1fo5A12 PHE 67 H -0.12 0.34 0.11 -0.55 8.34 8.11 1fo5A12 PHE 67 HA 0.03 -0.03 0.51 -0.75 4.62 4.38 1fo5A12 PHE 67 HB2 0.05 -0.04 -0.24 -0.04 3.15 2.89 1fo5A12 PHE 67 HB3 0.05 -0.04 -0.36 -0.04 3.06 2.67 1fo5A12 PHE 67 HD2 0.03 -0.02 -0.22 -0.04 7.28 7.02 1fo5A12 PHE 67 HE2 0.02 -0.00 -0.09 -0.04 7.38 7.26 1fo5A12 PHE 67 HZ 0.02 -0.05 -0.06 -0.04 7.32 7.18 1fo5A12 ILE 68 H 0.13 0.31 0.03 -0.55 8.25 8.17 1fo5A12 ILE 68 HA -0.15 0.14 0.65 -0.75 4.18 4.07 1fo5A12 ILE 68 HB -0.01 -0.16 -0.09 -0.04 1.89 1.59 1fo5A12 ILE 68 HG12 -0.14 0.23 -0.58 -0.04 1.49 0.96 1fo5A12 ILE 68 HG13 -0.02 -0.10 -0.30 -0.04 1.21 0.75 1fo5A12 ILE 68 HG23 -0.07 0.02 0.00 -0.04 0.93 0.84 1fo5A12 ILE 68 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.66 1fo5A12 GLY 69 H 0.03 0.12 0.10 -0.55 8.43 8.14 1fo5A12 GLY 69 HA2 0.05 -0.01 0.35 -0.51 4.01 3.89 1fo5A12 GLY 69 HA3 0.05 0.09 0.61 -0.51 4.01 4.25 1fo5A12 ALA 70 H 0.05 0.03 0.19 -0.55 8.40 8.12 1fo5A12 ALA 70 HA 0.07 0.16 0.78 -0.75 4.34 4.60 1fo5A12 ALA 70 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1fo5A12 PRO 71 HA 0.06 0.10 0.65 -0.51 4.44 4.74 1fo5A12 PRO 71 HB2 0.05 -0.06 0.14 -0.04 2.28 2.37 1fo5A12 PRO 71 HB3 0.04 0.02 0.15 -0.04 2.02 2.18 1fo5A12 PRO 71 HG2 0.04 0.13 0.05 -0.04 2.03 2.20 1fo5A12 PRO 71 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1fo5A12 PRO 71 HD2 0.04 -0.14 0.27 -0.04 3.68 3.81 1fo5A12 PRO 71 HD3 0.03 0.13 0.16 -0.04 3.65 3.93 1fo5A12 THR 72 H 0.08 0.02 0.07 -0.55 8.28 7.90 1fo5A12 THR 72 HA 0.11 0.20 0.47 -0.75 4.39 4.41 1fo5A12 THR 72 HB 0.10 -0.07 0.10 -0.04 4.32 4.41 1fo5A12 THR 72 HG23 0.15 0.02 -0.04 -0.04 1.22 1.31 1fo5A12 LYS 73 H 0.08 0.16 0.05 -0.55 8.42 8.16 1fo5A12 LYS 73 HA 0.06 0.18 0.09 -0.75 4.32 3.90 1fo5A12 LYS 73 HB2 0.08 0.09 0.06 -0.04 1.87 2.06 1fo5A12 LYS 73 HB3 0.05 0.03 0.06 -0.04 1.79 1.89 1fo5A12 LYS 73 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.42 1fo5A12 LYS 73 HG3 0.02 -0.12 0.03 -0.04 1.46 1.35 1fo5A12 LYS 73 HD2 0.01 0.02 -0.22 -0.04 1.69 1.45 1fo5A12 LYS 73 HD3 0.06 -0.02 -0.35 -0.04 1.68 1.32 1fo5A12 LYS 73 HE2 0.06 0.24 -0.33 -0.04 2.99 2.92 1fo5A12 LYS 73 HE3 0.06 -0.05 -0.20 -0.04 2.99 2.76 1fo5A12 GLU 74 H 0.04 0.87 0.21 -0.55 8.60 9.17 1fo5A12 GLU 74 HA 0.02 0.01 0.25 -0.75 4.29 3.82 1fo5A12 GLU 74 HB2 0.03 0.03 0.03 -0.04 2.09 2.14 1fo5A12 GLU 74 HB3 0.02 0.03 0.05 -0.04 1.99 2.06 1fo5A12 GLU 74 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1fo5A12 GLU 74 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1fo5A12 ALA 75 H 0.02 0.19 -0.24 -0.55 8.40 7.82 1fo5A12 ALA 75 HA 0.00 0.09 0.35 -0.75 4.34 4.04 1fo5A12 ALA 75 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.33 1fo5A12 LEU 76 H 0.01 0.22 -0.23 -0.55 8.37 7.82 1fo5A12 LEU 76 HA -0.00 0.16 0.72 -0.75 4.35 4.47 1fo5A12 LEU 76 HB2 -0.00 -0.02 0.03 -0.04 1.64 1.61 1fo5A12 LEU 76 HB3 0.00 0.01 -0.07 -0.04 1.64 1.55 1fo5A12 LEU 76 HG -0.02 0.03 -0.04 -0.04 1.64 1.57 1fo5A12 LEU 76 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1fo5A12 LEU 76 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 1fo5A12 VAL 77 H 0.01 0.52 -0.06 -0.55 8.24 8.16 1fo5A12 VAL 77 HA 0.01 -0.00 0.34 -0.75 4.13 3.73 1fo5A12 VAL 77 HB 0.02 0.04 -0.10 -0.04 2.12 2.04 1fo5A12 VAL 77 HG13 0.01 0.03 -0.07 -0.04 0.97 0.91 1fo5A12 VAL 77 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 1fo5A12 GLU 78 H 0.01 0.55 -0.20 -0.55 8.60 8.41 1fo5A12 GLU 78 HA 0.00 0.04 0.27 -0.75 4.29 3.85 1fo5A12 GLU 78 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 1fo5A12 GLU 78 HB3 0.00 0.02 0.09 -0.04 1.99 2.06 1fo5A12 GLU 78 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1fo5A12 GLU 78 HG3 0.00 0.15 -0.09 -0.04 2.34 2.36 1fo5A12 ALA 79 H 0.00 0.29 -0.81 -0.55 8.40 7.34 1fo5A12 ALA 79 HA -0.00 0.13 0.78 -0.75 4.34 4.49 1fo5A12 ALA 79 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 1fo5A12 ILE 80 H 0.00 0.57 0.21 -0.55 8.25 8.48 1fo5A12 ILE 80 HA 0.00 0.01 0.51 -0.75 4.18 3.94 1fo5A12 ILE 80 HB 0.01 0.01 0.13 -0.04 1.89 2.00 1fo5A12 ILE 80 HG12 0.01 0.12 0.18 -0.04 1.49 1.76 1fo5A12 ILE 80 HG13 0.01 0.06 -0.18 -0.04 1.21 1.06 1fo5A12 ILE 80 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.85 1fo5A12 ILE 80 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 1fo5A12 LYS 81 H 0.00 0.50 -0.21 -0.55 8.42 8.15 1fo5A12 LYS 81 HA 0.00 0.03 0.16 -0.75 4.32 3.77 1fo5A12 LYS 81 HB2 0.00 0.01 -0.01 -0.04 1.87 1.83 1fo5A12 LYS 81 HB3 0.00 0.02 0.01 -0.04 1.79 1.79 1fo5A12 LYS 81 HG2 0.00 0.06 -0.24 -0.04 1.46 1.25 1fo5A12 LYS 81 HG3 0.00 0.01 -0.32 -0.04 1.46 1.10 1fo5A12 LYS 81 HD2 0.00 -0.05 -0.05 -0.04 1.69 1.55 1fo5A12 LYS 81 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.55 1fo5A12 LYS 81 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.87 1fo5A12 LYS 81 HE3 0.00 -0.09 0.00 -0.04 2.99 2.87 1fo5A12 LYS 82 H 0.00 0.25 -0.51 -0.55 8.42 7.61 1fo5A12 LYS 82 HA 0.00 0.15 0.82 -0.75 4.32 4.54 1fo5A12 LYS 82 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 1fo5A12 LYS 82 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.76 1fo5A12 LYS 82 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 1fo5A12 LYS 82 HG3 -0.00 0.12 0.14 -0.04 1.46 1.68 1fo5A12 LYS 82 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 1fo5A12 LYS 82 HD3 -0.00 0.07 -0.36 -0.04 1.68 1.35 1fo5A12 LYS 82 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1fo5A12 LYS 82 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.87 1fo5A12 ARG 83 H 0.00 0.40 0.02 -0.55 8.46 8.33 1fo5A12 ARG 83 HA -0.00 -0.03 0.31 -0.75 4.34 3.87 1fo5A12 ARG 83 HB2 -0.00 0.04 0.00 -0.04 1.90 1.90 1fo5A12 ARG 83 HB3 0.00 -0.02 0.18 -0.04 1.80 1.92 1fo5A12 ARG 83 HG2 -0.00 -0.01 -0.00 -0.04 1.67 1.62 1fo5A12 ARG 83 HG3 -0.00 -0.08 -0.04 -0.04 1.67 1.51 1fo5A12 ARG 83 HD2 -0.00 -0.07 -0.07 -0.04 3.22 3.05 1fo5A12 ARG 83 HD3 -0.00 0.10 -0.42 -0.04 3.22 2.87 1fo5A12 LEU 84 H 0.00 0.37 -0.08 -0.55 8.37 8.12 1fo5A12 LEU 84 HA 0.00 0.17 0.21 -0.75 4.35 3.98 1fo5A12 LEU 84 HB2 0.00 0.16 -0.14 -0.04 1.64 1.61 1fo5A12 LEU 84 HB3 0.00 -0.09 -0.06 -0.04 1.64 1.44 1fo5A12 LEU 84 HG 0.00 -0.04 0.00 -0.04 1.64 1.57 1fo5A12 LEU 84 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 1fo5A12 LEU 84 HD23 0.00 0.02 0.05 -0.04 0.89 0.92