============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 -5.398 1.539 8.155 -99.200 -91.000 HIS 19 0.900 4.778 8.826 7.622 -99.200 -91.000 TYR 40 0.840 -6.664 -5.487 -5.380 -99.200 -91.000 TYR 58 0.840 3.003 -3.800 -14.822 -99.200 -91.000 HIS 76 0.900 -17.158 3.091 3.664 -99.200 -91.000 HIS 77 0.900 -17.078 10.871 -1.291 -99.200 -91.000 HIS 78 0.900 -18.475 7.254 5.326 -99.200 -91.000 HIS 79 0.900 -18.161 14.905 0.857 -99.200 -91.000 HIS 80 0.900 -20.528 13.425 10.643 -99.200 -91.000 HIS 81 0.900 -17.525 19.306 7.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5lA12 MET 1 HA 0.07 -0.09 0.21 -0.75 4.52 3.96 2k5lA12 MET 1 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 2k5lA12 MET 1 HB3 -0.02 -0.01 0.05 -0.04 2.03 2.00 2k5lA12 MET 1 HG2 -0.05 -0.04 -0.49 -0.04 2.63 2.01 2k5lA12 MET 1 HG3 -0.02 -0.02 -0.12 -0.04 2.56 2.37 2k5lA12 MET 1 HE3 -0.40 -0.01 -0.16 -0.04 2.10 1.49 2k5lA12 PHE 2 H 0.18 0.14 0.10 -0.55 8.34 8.22 2k5lA12 PHE 2 HA 0.00 0.15 0.97 -0.75 4.62 4.99 2k5lA12 PHE 2 HB2 0.02 0.01 0.07 -0.04 3.15 3.20 2k5lA12 PHE 2 HB3 0.02 0.12 0.24 -0.04 3.06 3.41 2k5lA12 PHE 2 HD2 0.02 -0.01 -0.18 -0.04 7.28 7.07 2k5lA12 PHE 2 HE2 0.02 -0.02 -0.15 -0.04 7.38 7.18 2k5lA12 PHE 2 HZ 0.01 0.02 -0.29 -0.04 7.32 7.02 2k5lA12 SER 3 H -0.36 0.15 0.13 -0.55 8.46 7.84 2k5lA12 SER 3 HA -0.02 0.32 0.95 -0.75 4.49 4.99 2k5lA12 SER 3 HB2 -0.09 0.10 0.29 -0.04 3.95 4.21 2k5lA12 SER 3 HB3 -0.12 0.11 0.03 -0.04 3.93 3.91 2k5lA12 LEU 4 H -0.02 0.74 0.36 -0.55 8.37 8.90 2k5lA12 LEU 4 HA 0.04 0.05 0.42 -0.75 4.35 4.11 2k5lA12 LEU 4 HB2 0.03 -0.02 0.03 -0.04 1.64 1.64 2k5lA12 LEU 4 HB3 -0.00 0.06 0.17 -0.04 1.64 1.83 2k5lA12 LEU 4 HG 0.00 0.01 -0.06 -0.04 1.64 1.55 2k5lA12 LEU 4 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.84 2k5lA12 LEU 4 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 2k5lA12 ARG 5 H -0.10 0.16 -0.45 -0.55 8.46 7.51 2k5lA12 ARG 5 HA -0.06 0.18 0.54 -0.75 4.34 4.24 2k5lA12 ARG 5 HB2 -0.06 -0.13 -0.16 -0.04 1.90 1.51 2k5lA12 ARG 5 HB3 -0.10 0.00 -0.11 -0.04 1.80 1.56 2k5lA12 ARG 5 HG2 -0.05 -0.03 -0.01 -0.04 1.67 1.53 2k5lA12 ARG 5 HG3 -0.07 0.06 -0.06 -0.04 1.67 1.56 2k5lA12 ARG 5 HD2 -0.04 0.10 0.13 -0.04 3.22 3.36 2k5lA12 ARG 5 HD3 -0.04 -0.11 0.06 -0.04 3.22 3.09 2k5lA12 ASP 6 H -0.31 0.17 -0.49 -0.55 8.40 7.22 2k5lA12 ASP 6 HA -0.24 0.12 0.57 -0.75 4.63 4.33 2k5lA12 ASP 6 HB2 -1.53 0.19 0.10 -0.04 2.71 1.43 2k5lA12 ASP 6 HB3 -0.97 0.00 0.05 -0.04 2.70 1.75 2k5lA12 ALA 7 H -0.13 0.06 -0.46 -0.55 8.40 7.32 2k5lA12 ALA 7 HA 0.22 0.05 0.49 -0.75 4.34 4.35 2k5lA12 ALA 7 HB3 0.20 0.02 -0.02 -0.04 1.41 1.56 2k5lA12 LYS 8 H 0.09 0.09 0.12 -0.55 8.42 8.17 2k5lA12 LYS 8 HA 0.02 0.22 0.84 -0.75 4.32 4.65 2k5lA12 LYS 8 HB2 0.05 -0.01 0.03 -0.04 1.87 1.90 2k5lA12 LYS 8 HB3 0.03 -0.01 0.10 -0.04 1.79 1.87 2k5lA12 LYS 8 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.40 2k5lA12 LYS 8 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 2k5lA12 LYS 8 HD2 0.02 -0.05 -0.98 -0.04 1.69 0.64 2k5lA12 LYS 8 HD3 0.04 -0.03 -0.10 -0.04 1.68 1.55 2k5lA12 LYS 8 HE2 0.01 -0.08 -0.06 -0.04 2.99 2.82 2k5lA12 LYS 8 HE3 -0.01 0.01 -0.12 -0.04 2.99 2.83 2k5lA12 CYS 9 H 0.03 0.10 0.08 -0.55 8.50 8.17 2k5lA12 CYS 9 HA 0.05 0.13 0.32 -0.75 4.58 4.32 2k5lA12 CYS 9 HB2 0.05 0.21 -0.07 -0.04 2.97 3.12 2k5lA12 CYS 9 HB3 0.02 -0.15 -0.24 -0.04 2.97 2.55 2k5lA12 GLY 10 H 0.17 0.69 0.27 -0.55 8.43 9.02 2k5lA12 GLY 10 HA2 0.14 -0.00 0.36 -0.51 4.01 3.99 2k5lA12 GLY 10 HA3 0.06 0.14 0.69 -0.51 4.01 4.39 2k5lA12 GLN 11 H 0.10 0.34 -0.32 -0.55 8.47 8.05 2k5lA12 GLN 11 HA 0.04 0.12 0.77 -0.75 4.36 4.53 2k5lA12 GLN 11 HB2 0.09 0.15 0.15 -0.04 2.15 2.49 2k5lA12 GLN 11 HB3 0.06 -0.02 -0.04 -0.04 2.02 1.98 2k5lA12 GLN 11 HG2 0.02 0.03 -0.06 -0.04 2.40 2.35 2k5lA12 GLN 11 HG3 0.05 0.08 -0.20 -0.04 2.39 2.28 2k5lA12 GLN 11 HE21 0.02 0.02 -0.03 -0.04 6.97 6.94 2k5lA12 GLN 11 HE22 0.07 0.02 -0.02 -0.04 7.69 7.72 2k5lA12 THR 12 H 0.03 0.22 0.21 -0.55 8.28 8.19 2k5lA12 THR 12 HA 0.15 0.13 0.90 -0.75 4.39 4.81 2k5lA12 THR 12 HB 0.01 -0.00 0.21 -0.04 4.32 4.50 2k5lA12 THR 12 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.11 2k5lA12 VAL 13 H 0.10 0.83 0.42 -0.55 8.24 9.04 2k5lA12 VAL 13 HA 0.04 0.13 1.04 -0.75 4.13 4.60 2k5lA12 VAL 13 HB 0.10 -0.07 -0.08 -0.04 2.12 2.03 2k5lA12 VAL 13 HG13 0.13 -0.01 -0.32 -0.04 0.97 0.73 2k5lA12 VAL 13 HG23 0.10 0.02 -0.10 -0.04 0.95 0.93 2k5lA12 LYS 14 H 0.05 0.74 0.34 -0.55 8.42 8.99 2k5lA12 LYS 14 HA 0.05 0.23 1.07 -0.75 4.32 4.91 2k5lA12 LYS 14 HB2 0.04 -0.03 -0.13 -0.04 1.87 1.71 2k5lA12 LYS 14 HB3 0.04 -0.02 0.04 -0.04 1.79 1.82 2k5lA12 LYS 14 HG2 0.04 0.06 -0.30 -0.04 1.46 1.22 2k5lA12 LYS 14 HG3 0.04 0.03 -0.37 -0.04 1.46 1.12 2k5lA12 LYS 14 HD2 0.04 -0.03 -0.11 -0.04 1.69 1.55 2k5lA12 LYS 14 HD3 0.03 0.04 -0.11 -0.04 1.68 1.60 2k5lA12 LYS 14 HE2 0.03 0.03 -0.13 -0.04 2.99 2.88 2k5lA12 LYS 14 HE3 0.03 -0.04 -0.12 -0.04 2.99 2.82 2k5lA12 VAL 15 H 0.05 0.75 0.28 -0.55 8.24 8.77 2k5lA12 VAL 15 HA 0.07 0.06 0.55 -0.75 4.13 4.05 2k5lA12 VAL 15 HB 0.04 0.03 0.19 -0.04 2.12 2.34 2k5lA12 VAL 15 HG13 0.04 -0.01 -0.31 -0.04 0.97 0.65 2k5lA12 VAL 15 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 2k5lA12 VAL 16 H 0.07 0.62 0.49 -0.55 8.24 8.88 2k5lA12 VAL 16 HA 0.04 0.14 0.98 -0.75 4.13 4.53 2k5lA12 VAL 16 HB 0.05 -0.02 -0.04 -0.04 2.12 2.07 2k5lA12 VAL 16 HG13 0.05 0.02 -0.17 -0.04 0.97 0.82 2k5lA12 VAL 16 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.86 2k5lA12 LYS 17 H 0.08 0.49 0.33 -0.55 8.42 8.77 2k5lA12 LYS 17 HA -0.01 0.19 0.92 -0.75 4.32 4.66 2k5lA12 LYS 17 HB2 0.14 -0.05 0.09 -0.04 1.87 2.01 2k5lA12 LYS 17 HB3 -0.19 0.02 -0.05 -0.04 1.79 1.53 2k5lA12 LYS 17 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.36 2k5lA12 LYS 17 HG3 -0.02 0.12 -0.04 -0.04 1.46 1.47 2k5lA12 LYS 17 HD2 0.05 -0.14 -0.55 -0.04 1.69 1.01 2k5lA12 LYS 17 HD3 0.10 -0.01 -0.11 -0.04 1.68 1.62 2k5lA12 LYS 17 HE2 0.05 0.00 -0.06 -0.04 2.99 2.94 2k5lA12 LYS 17 HE3 0.02 0.04 -0.08 -0.04 2.99 2.93 2k5lA12 LEU 18 H -0.05 0.24 0.09 -0.55 8.37 8.11 2k5lA12 LEU 18 HA 0.07 0.11 0.97 -0.75 4.35 4.75 2k5lA12 LEU 18 HB2 -0.01 0.02 0.17 -0.04 1.64 1.78 2k5lA12 LEU 18 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.55 2k5lA12 LEU 18 HG 0.02 -0.06 -0.30 -0.04 1.64 1.26 2k5lA12 LEU 18 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2k5lA12 LEU 18 HD23 0.03 0.03 -0.18 -0.04 0.89 0.72 2k5lA12 HIS 19 H 0.23 0.53 0.18 -0.55 8.41 8.80 2k5lA12 HIS 19 HA 0.01 0.12 0.63 -0.75 4.63 4.63 2k5lA12 HIS 19 HB2 0.00 0.07 0.36 -0.04 3.26 3.65 2k5lA12 HIS 19 HB3 0.00 0.05 0.13 -0.04 3.20 3.34 2k5lA12 HIS 19 HD2 0.02 0.00 -0.15 -0.04 6.97 6.80 2k5lA12 HIS 19 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 2k5lA12 GLY 20 H 0.13 0.19 0.21 -0.55 8.43 8.42 2k5lA12 GLY 20 HA2 0.04 0.06 0.34 -0.51 4.01 3.94 2k5lA12 GLY 20 HA3 0.04 -0.12 0.34 -0.51 4.01 3.76 2k5lA12 THR 21 H 0.02 -0.06 0.14 -0.55 8.28 7.83 2k5lA12 THR 21 HA 0.02 0.35 0.86 -0.75 4.39 4.86 2k5lA12 THR 21 HB 0.01 0.06 -0.02 -0.04 4.32 4.33 2k5lA12 THR 21 HG23 0.01 -0.05 0.01 -0.04 1.22 1.15 2k5lA12 GLY 22 H 0.01 0.19 -0.05 -0.55 8.43 8.04 2k5lA12 GLY 22 HA2 0.00 0.14 0.39 -0.51 4.01 4.04 2k5lA12 GLY 22 HA3 0.00 0.30 0.87 -0.51 4.01 4.67 2k5lA12 ALA 23 H 0.00 0.38 -0.25 -0.55 8.40 7.98 2k5lA12 ALA 23 HA 0.00 0.13 0.39 -0.75 4.34 4.10 2k5lA12 ALA 23 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2k5lA12 LEU 24 H 0.01 -0.02 -0.28 -0.55 8.37 7.53 2k5lA12 LEU 24 HA 0.00 0.11 0.38 -0.75 4.35 4.08 2k5lA12 LEU 24 HB2 0.01 -0.20 0.08 -0.04 1.64 1.49 2k5lA12 LEU 24 HB3 0.01 0.12 -0.07 -0.04 1.64 1.66 2k5lA12 LEU 24 HG 0.01 0.06 -0.00 -0.04 1.64 1.66 2k5lA12 LEU 24 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 2k5lA12 LEU 24 HD23 0.00 -0.04 -0.02 -0.04 0.89 0.80 2k5lA12 LYS 25 H 0.01 0.06 -0.37 -0.55 8.42 7.57 2k5lA12 LYS 25 HA 0.01 0.05 0.24 -0.75 4.32 3.86 2k5lA12 LYS 25 HB2 0.00 0.20 0.18 -0.04 1.87 2.21 2k5lA12 LYS 25 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.78 2k5lA12 LYS 25 HG2 0.00 0.05 -0.07 -0.04 1.46 1.40 2k5lA12 LYS 25 HG3 0.01 -0.23 -0.00 -0.04 1.46 1.19 2k5lA12 LYS 25 HD2 -0.00 -0.09 0.09 -0.04 1.69 1.65 2k5lA12 LYS 25 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.66 2k5lA12 LYS 25 HE2 -0.03 0.32 0.18 -0.04 2.99 3.42 2k5lA12 LYS 25 HE3 -0.00 0.19 0.11 -0.04 2.99 3.25 2k5lA12 ARG 26 H 0.00 0.32 -0.15 -0.55 8.46 8.07 2k5lA12 ARG 26 HA -0.00 0.07 0.33 -0.75 4.34 3.99 2k5lA12 ARG 26 HB2 -0.00 0.01 0.10 -0.04 1.90 1.97 2k5lA12 ARG 26 HB3 -0.00 0.06 0.15 -0.04 1.80 1.97 2k5lA12 ARG 26 HG2 -0.01 0.00 -0.23 -0.04 1.67 1.39 2k5lA12 ARG 26 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 2k5lA12 ARG 26 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.17 2k5lA12 ARG 26 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2k5lA12 ARG 27 H -0.00 0.39 -0.11 -0.55 8.46 8.19 2k5lA12 ARG 27 HA -0.01 0.05 0.33 -0.75 4.34 3.96 2k5lA12 ARG 27 HB2 -0.00 0.02 0.15 -0.04 1.90 2.03 2k5lA12 ARG 27 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.76 2k5lA12 ARG 27 HG2 -0.01 0.00 0.04 -0.04 1.67 1.66 2k5lA12 ARG 27 HG3 -0.00 0.11 0.11 -0.04 1.67 1.85 2k5lA12 ARG 27 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.13 2k5lA12 ARG 27 HD3 -0.00 -0.06 -0.08 -0.04 3.22 3.03 2k5lA12 ILE 28 H -0.00 0.58 -0.10 -0.55 8.25 8.18 2k5lA12 ILE 28 HA -0.01 -0.01 0.39 -0.75 4.18 3.80 2k5lA12 ILE 28 HB 0.01 0.11 0.06 -0.04 1.89 2.02 2k5lA12 ILE 28 HG12 0.00 -0.07 -0.01 -0.04 1.49 1.37 2k5lA12 ILE 28 HG13 0.00 0.13 0.11 -0.04 1.21 1.40 2k5lA12 ILE 28 HG23 0.01 0.02 -0.08 -0.04 0.93 0.83 2k5lA12 ILE 28 HD13 0.01 -0.05 -0.12 -0.04 0.88 0.68 2k5lA12 MET 29 H -0.00 0.42 -0.30 -0.55 8.47 8.04 2k5lA12 MET 29 HA -0.00 0.28 0.47 -0.75 4.52 4.51 2k5lA12 MET 29 HB2 -0.00 0.10 0.20 -0.04 2.15 2.41 2k5lA12 MET 29 HB3 -0.00 -0.07 -0.03 -0.04 2.03 1.89 2k5lA12 MET 29 HG2 0.00 -0.01 0.06 -0.04 2.63 2.64 2k5lA12 MET 29 HG3 0.00 0.16 0.08 -0.04 2.56 2.77 2k5lA12 MET 29 HE3 -0.00 -0.03 -0.20 -0.04 2.10 1.83 2k5lA12 ASP 30 H -0.01 0.61 -0.03 -0.55 8.40 8.42 2k5lA12 ASP 30 HA -0.02 0.02 0.40 -0.75 4.63 4.27 2k5lA12 ASP 30 HB2 -0.02 0.10 0.19 -0.04 2.71 2.94 2k5lA12 ASP 30 HB3 -0.02 -0.04 0.00 -0.04 2.70 2.59 2k5lA12 MET 31 H -0.02 0.33 -0.42 -0.55 8.47 7.81 2k5lA12 MET 31 HA -0.06 0.03 0.40 -0.75 4.52 4.13 2k5lA12 MET 31 HB2 -0.02 0.11 0.07 -0.04 2.15 2.27 2k5lA12 MET 31 HB3 -0.04 -0.07 0.05 -0.04 2.03 1.93 2k5lA12 MET 31 HG2 -0.03 -0.06 0.00 -0.04 2.63 2.50 2k5lA12 MET 31 HG3 -0.02 0.47 0.13 -0.04 2.56 3.10 2k5lA12 MET 31 HE3 -0.01 -0.05 -0.30 -0.04 2.10 1.70 2k5lA12 GLY 32 H -0.02 0.36 -0.56 -0.55 8.43 7.67 2k5lA12 GLY 32 HA2 -0.01 0.04 0.23 -0.51 4.01 3.76 2k5lA12 GLY 32 HA3 -0.02 0.15 0.84 -0.51 4.01 4.47 2k5lA12 ILE 33 H -0.01 0.29 0.05 -0.55 8.25 8.03 2k5lA12 ILE 33 HA 0.01 0.09 0.74 -0.75 4.18 4.27 2k5lA12 ILE 33 HB 0.01 0.12 0.09 -0.04 1.89 2.06 2k5lA12 ILE 33 HG12 -0.00 0.01 -0.20 -0.04 1.49 1.25 2k5lA12 ILE 33 HG13 0.00 -0.08 -0.10 -0.04 1.21 0.99 2k5lA12 ILE 33 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.67 2k5lA12 ILE 33 HD13 0.02 0.02 -0.23 -0.04 0.88 0.64 2k5lA12 THR 34 H 0.02 0.21 0.11 -0.55 8.28 8.08 2k5lA12 THR 34 HA 0.01 0.18 0.77 -0.75 4.39 4.60 2k5lA12 THR 34 HB 0.01 -0.03 0.06 -0.04 4.32 4.31 2k5lA12 THR 34 HG23 0.00 0.01 -0.22 -0.04 1.22 0.97 2k5lA12 ARG 35 H 0.01 0.13 0.05 -0.55 8.46 8.09 2k5lA12 ARG 35 HA 0.03 0.05 0.32 -0.75 4.34 3.99 2k5lA12 ARG 35 HB2 0.01 -0.04 0.14 -0.04 1.90 1.97 2k5lA12 ARG 35 HB3 0.02 0.15 0.01 -0.04 1.80 1.93 2k5lA12 ARG 35 HG2 0.01 0.02 -0.46 -0.04 1.67 1.21 2k5lA12 ARG 35 HG3 0.01 -0.10 -0.11 -0.04 1.67 1.43 2k5lA12 ARG 35 HD2 -0.01 -0.14 0.05 -0.04 3.22 3.07 2k5lA12 ARG 35 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.19 2k5lA12 GLY 36 H 0.03 0.71 0.39 -0.55 8.43 9.01 2k5lA12 GLY 36 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 2k5lA12 GLY 36 HA3 0.02 0.16 0.89 -0.51 4.01 4.57 2k5lA12 CYS 37 H 0.03 0.28 0.19 -0.55 8.50 8.46 2k5lA12 CYS 37 HA 0.03 0.15 0.93 -0.75 4.58 4.94 2k5lA12 CYS 37 HB2 0.03 0.04 0.17 -0.04 2.97 3.17 2k5lA12 CYS 37 HB3 0.03 0.06 0.09 -0.04 2.97 3.12 2k5lA12 GLU 38 H 0.04 0.14 0.22 -0.55 8.60 8.45 2k5lA12 GLU 38 HA 0.05 0.20 0.97 -0.75 4.29 4.75 2k5lA12 GLU 38 HB2 0.05 -0.04 0.11 -0.04 2.09 2.17 2k5lA12 GLU 38 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 2k5lA12 GLU 38 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.31 2k5lA12 GLU 38 HG3 0.03 0.01 -0.10 -0.04 2.34 2.25 2k5lA12 ILE 39 H 0.07 0.95 0.40 -0.55 8.25 9.12 2k5lA12 ILE 39 HA 0.08 0.13 0.75 -0.75 4.18 4.38 2k5lA12 ILE 39 HB 0.05 -0.04 -0.04 -0.04 1.89 1.82 2k5lA12 ILE 39 HG12 0.03 0.07 -0.12 -0.04 1.49 1.43 2k5lA12 ILE 39 HG13 0.04 -0.02 -0.65 -0.04 1.21 0.55 2k5lA12 ILE 39 HG23 -0.01 -0.02 -0.28 -0.04 0.93 0.59 2k5lA12 ILE 39 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 2k5lA12 TYR 40 H 0.12 0.29 0.17 -0.55 8.29 8.31 2k5lA12 TYR 40 HA 0.03 0.38 1.14 -0.75 4.56 5.35 2k5lA12 TYR 40 HB2 0.01 0.07 -0.30 -0.04 3.06 2.80 2k5lA12 TYR 40 HB3 0.01 -0.06 -0.04 -0.04 2.98 2.85 2k5lA12 TYR 40 HD2 0.01 0.02 -0.09 -0.04 7.15 7.05 2k5lA12 TYR 40 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 2k5lA12 ILE 41 H 0.08 0.48 0.13 -0.55 8.25 8.39 2k5lA12 ILE 41 HA -0.12 0.02 0.50 -0.75 4.18 3.82 2k5lA12 ILE 41 HB 0.03 -0.02 -0.37 -0.04 1.89 1.49 2k5lA12 ILE 41 HG12 0.05 0.07 -0.05 -0.04 1.49 1.51 2k5lA12 ILE 41 HG13 0.03 0.09 -0.46 -0.04 1.21 0.83 2k5lA12 ILE 41 HG23 -0.02 -0.01 -0.32 -0.04 0.93 0.54 2k5lA12 ILE 41 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.62 2k5lA12 ARG 42 H -0.21 0.33 0.54 -0.55 8.46 8.56 2k5lA12 ARG 42 HA -0.11 0.05 0.49 -0.75 4.34 4.01 2k5lA12 ARG 42 HB2 -0.28 -0.09 -0.10 -0.04 1.90 1.39 2k5lA12 ARG 42 HB3 -0.11 0.04 -0.18 -0.04 1.80 1.51 2k5lA12 ARG 42 HG2 -0.04 -0.01 -0.15 -0.04 1.67 1.43 2k5lA12 ARG 42 HG3 -0.01 0.01 -0.25 -0.04 1.67 1.38 2k5lA12 ARG 42 HD2 0.10 0.01 0.01 -0.04 3.22 3.29 2k5lA12 ARG 42 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 2k5lA12 LYS 43 H -0.05 0.59 0.24 -0.55 8.42 8.65 2k5lA12 LYS 43 HA 0.00 0.11 0.64 -0.75 4.32 4.31 2k5lA12 LYS 43 HB2 -0.01 -0.07 -0.07 -0.04 1.87 1.68 2k5lA12 LYS 43 HB3 -0.00 0.05 -0.06 -0.04 1.79 1.73 2k5lA12 LYS 43 HG2 0.01 0.08 0.05 -0.04 1.46 1.56 2k5lA12 LYS 43 HG3 0.01 -0.03 -0.56 -0.04 1.46 0.83 2k5lA12 LYS 43 HD2 0.00 -0.04 -0.11 -0.04 1.69 1.50 2k5lA12 LYS 43 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 2k5lA12 LYS 43 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 2k5lA12 LYS 43 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.88 2k5lA12 VAL 44 H -0.00 0.22 0.13 -0.55 8.24 8.03 2k5lA12 VAL 44 HA -0.01 0.09 1.08 -0.75 4.13 4.53 2k5lA12 VAL 44 HB -0.00 -0.00 0.11 -0.04 2.12 2.19 2k5lA12 VAL 44 HG13 -0.01 0.08 -0.05 -0.04 0.97 0.95 2k5lA12 VAL 44 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.83 2k5lA12 ALA 45 H -0.01 0.45 0.15 -0.55 8.40 8.44 2k5lA12 ALA 45 HA -0.00 0.09 0.38 -0.75 4.34 4.06 2k5lA12 ALA 45 HB3 -0.01 -0.02 -0.13 -0.04 1.41 1.22 2k5lA12 PRO 46 HA -0.00 0.12 0.34 -0.51 4.44 4.39 2k5lA12 PRO 46 HB2 -0.00 0.02 0.00 -0.04 2.28 2.26 2k5lA12 PRO 46 HB3 -0.00 0.05 0.13 -0.04 2.02 2.15 2k5lA12 PRO 46 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 2k5lA12 PRO 46 HG3 -0.00 0.07 0.11 -0.04 2.03 2.17 2k5lA12 PRO 46 HD2 -0.00 0.09 0.18 -0.04 3.68 3.90 2k5lA12 PRO 46 HD3 -0.00 0.16 0.23 -0.04 3.65 3.99 2k5lA12 LEU 47 H -0.01 0.05 -0.56 -0.55 8.37 7.30 2k5lA12 LEU 47 HA -0.01 0.23 0.78 -0.75 4.35 4.59 2k5lA12 LEU 47 HB2 -0.01 0.00 0.17 -0.04 1.64 1.76 2k5lA12 LEU 47 HB3 -0.00 0.01 0.02 -0.04 1.64 1.62 2k5lA12 LEU 47 HG -0.01 -0.15 -0.08 -0.04 1.64 1.36 2k5lA12 LEU 47 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2k5lA12 LEU 47 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2k5lA12 GLY 48 H -0.01 0.64 -0.31 -0.55 8.43 8.20 2k5lA12 GLY 48 HA2 -0.01 0.07 0.28 -0.51 4.01 3.84 2k5lA12 GLY 48 HA3 -0.01 0.12 0.51 -0.51 4.01 4.12 2k5lA12 ASP 49 H -0.01 0.15 -0.72 -0.55 8.40 7.28 2k5lA12 ASP 49 HA -0.01 0.03 0.96 -0.75 4.63 4.86 2k5lA12 ASP 49 HB2 -0.01 0.00 -0.05 -0.04 2.71 2.61 2k5lA12 ASP 49 HB3 -0.01 0.08 0.07 -0.04 2.70 2.80 2k5lA12 PRO 50 HA -0.01 -0.06 0.46 -0.51 4.44 4.32 2k5lA12 PRO 50 HB2 -0.01 0.16 -0.18 -0.04 2.28 2.20 2k5lA12 PRO 50 HB3 -0.01 -0.11 -0.08 -0.04 2.02 1.78 2k5lA12 PRO 50 HG2 -0.01 0.06 -0.16 -0.04 2.03 1.88 2k5lA12 PRO 50 HG3 -0.01 0.04 -0.07 -0.04 2.03 1.96 2k5lA12 PRO 50 HD2 -0.01 0.04 0.13 -0.04 3.68 3.81 2k5lA12 PRO 50 HD3 -0.01 0.16 0.26 -0.04 3.65 4.02 2k5lA12 ILE 51 H -0.02 0.74 0.28 -0.55 8.25 8.70 2k5lA12 ILE 51 HA -0.02 0.12 1.10 -0.75 4.18 4.63 2k5lA12 ILE 51 HB -0.02 0.05 -0.03 -0.04 1.89 1.85 2k5lA12 ILE 51 HG12 -0.02 0.11 0.07 -0.04 1.49 1.60 2k5lA12 ILE 51 HG13 -0.02 -0.16 0.04 -0.04 1.21 1.03 2k5lA12 ILE 51 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.85 2k5lA12 ILE 51 HD13 -0.02 -0.00 -0.13 -0.04 0.88 0.69 2k5lA12 GLN 52 H -0.03 0.77 0.38 -0.55 8.47 9.05 2k5lA12 GLN 52 HA -0.03 0.27 1.08 -0.75 4.36 4.92 2k5lA12 GLN 52 HB2 -0.03 -0.03 0.20 -0.04 2.15 2.26 2k5lA12 GLN 52 HB3 -0.03 0.04 -0.00 -0.04 2.02 1.98 2k5lA12 GLN 52 HG2 -0.01 0.01 -0.08 -0.04 2.40 2.27 2k5lA12 GLN 52 HG3 -0.01 0.02 -0.12 -0.04 2.39 2.23 2k5lA12 GLN 52 HE21 -0.01 0.00 -0.16 -0.04 6.97 6.77 2k5lA12 GLN 52 HE22 -0.01 -0.03 -0.22 -0.04 7.69 7.39 2k5lA12 ILE 53 H -0.05 1.00 0.47 -0.55 8.25 9.11 2k5lA12 ILE 53 HA -0.21 -0.14 1.11 -0.75 4.18 4.18 2k5lA12 ILE 53 HB -0.12 0.06 -0.03 -0.04 1.89 1.76 2k5lA12 ILE 53 HG12 -0.04 0.08 -0.04 -0.04 1.49 1.45 2k5lA12 ILE 53 HG13 -0.04 -0.06 -0.13 -0.04 1.21 0.94 2k5lA12 ILE 53 HG23 -0.06 -0.01 -0.29 -0.04 0.93 0.53 2k5lA12 ILE 53 HD13 -0.02 0.00 -0.15 -0.04 0.88 0.67 2k5lA12 ASN 54 H -0.49 0.47 0.25 -0.55 8.53 8.21 2k5lA12 ASN 54 HA -0.05 0.31 1.13 -0.75 4.76 5.39 2k5lA12 ASN 54 HB2 -0.16 -0.03 -0.06 -0.04 2.88 2.59 2k5lA12 ASN 54 HB3 -0.26 0.00 0.15 -0.04 2.79 2.64 2k5lA12 ASN 54 HD21 0.01 -0.02 -0.17 -0.04 7.03 6.80 2k5lA12 ASN 54 HD22 0.03 0.04 -0.27 -0.04 7.74 7.49 2k5lA12 VAL 55 H 0.04 0.86 0.31 -0.55 8.24 8.90 2k5lA12 VAL 55 HA 0.08 0.12 0.95 -0.75 4.13 4.54 2k5lA12 VAL 55 HB 0.04 0.03 0.02 -0.04 2.12 2.17 2k5lA12 VAL 55 HG13 0.05 0.05 0.01 -0.04 0.97 1.04 2k5lA12 VAL 55 HG23 0.01 -0.03 -0.21 -0.04 0.95 0.68 2k5lA12 ARG 56 H 0.08 0.21 0.17 -0.55 8.46 8.38 2k5lA12 ARG 56 HA 0.08 0.05 0.36 -0.75 4.34 4.08 2k5lA12 ARG 56 HB2 0.23 0.21 0.03 -0.04 1.90 2.33 2k5lA12 ARG 56 HB3 0.17 0.01 0.21 -0.04 1.80 2.15 2k5lA12 ARG 56 HG2 0.07 -0.10 -0.27 -0.04 1.67 1.33 2k5lA12 ARG 56 HG3 0.06 0.11 -0.03 -0.04 1.67 1.77 2k5lA12 ARG 56 HD2 0.06 0.01 0.07 -0.04 3.22 3.32 2k5lA12 ARG 56 HD3 0.06 -0.07 0.11 -0.04 3.22 3.28 2k5lA12 GLY 57 H 0.07 0.01 -0.56 -0.55 8.43 7.41 2k5lA12 GLY 57 HA2 -0.02 -0.02 0.22 -0.51 4.01 3.68 2k5lA12 GLY 57 HA3 -0.11 0.19 0.76 -0.51 4.01 4.34 2k5lA12 TYR 58 H 0.16 0.49 -0.26 -0.55 8.29 8.13 2k5lA12 TYR 58 HA 0.00 0.14 0.88 -0.75 4.56 4.82 2k5lA12 TYR 58 HB2 0.00 0.15 0.11 -0.04 3.06 3.28 2k5lA12 TYR 58 HB3 -0.00 -0.01 -0.07 -0.04 2.98 2.86 2k5lA12 TYR 58 HD2 0.00 0.01 -0.04 -0.04 7.15 7.08 2k5lA12 TYR 58 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.80 2k5lA12 GLU 59 H 0.09 0.18 0.15 -0.55 8.60 8.46 2k5lA12 GLU 59 HA 0.01 0.28 1.13 -0.75 4.29 4.95 2k5lA12 GLU 59 HB2 0.00 0.01 0.02 -0.04 2.09 2.07 2k5lA12 GLU 59 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 2k5lA12 GLU 59 HG2 0.03 0.00 0.15 -0.04 2.34 2.48 2k5lA12 GLU 59 HG3 0.04 -0.01 0.20 -0.04 2.34 2.53 2k5lA12 LEU 60 H -0.00 0.59 0.36 -0.55 8.37 8.77 2k5lA12 LEU 60 HA 0.01 0.16 0.84 -0.75 4.35 4.61 2k5lA12 LEU 60 HB2 -0.01 -0.05 0.01 -0.04 1.64 1.55 2k5lA12 LEU 60 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 2k5lA12 LEU 60 HG 0.04 0.05 -0.20 -0.04 1.64 1.49 2k5lA12 LEU 60 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 2k5lA12 LEU 60 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.74 2k5lA12 SER 61 H -0.01 0.21 0.14 -0.55 8.46 8.26 2k5lA12 SER 61 HA -0.02 0.39 1.17 -0.75 4.49 5.28 2k5lA12 SER 61 HB2 -0.01 0.02 -0.14 -0.04 3.95 3.78 2k5lA12 SER 61 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.95 2k5lA12 LEU 62 H -0.02 0.57 0.25 -0.55 8.37 8.62 2k5lA12 LEU 62 HA -0.01 0.14 0.95 -0.75 4.35 4.68 2k5lA12 LEU 62 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 2k5lA12 LEU 62 HB3 -0.01 -0.02 -0.03 -0.04 1.64 1.54 2k5lA12 LEU 62 HG -0.00 0.02 -0.10 -0.04 1.64 1.51 2k5lA12 LEU 62 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 2k5lA12 LEU 62 HD23 -0.01 -0.01 -0.30 -0.04 0.89 0.53 2k5lA12 ARG 63 H -0.01 0.15 0.17 -0.55 8.46 8.22 2k5lA12 ARG 63 HA -0.01 0.10 0.68 -0.75 4.34 4.36 2k5lA12 ARG 63 HB2 -0.01 -0.08 0.11 -0.04 1.90 1.88 2k5lA12 ARG 63 HB3 -0.01 0.00 0.15 -0.04 1.80 1.90 2k5lA12 ARG 63 HG2 -0.01 0.06 0.00 -0.04 1.67 1.69 2k5lA12 ARG 63 HG3 -0.01 0.04 0.09 -0.04 1.67 1.75 2k5lA12 ARG 63 HD2 -0.01 0.08 0.01 -0.04 3.22 3.26 2k5lA12 ARG 63 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 2k5lA12 LYS 64 H -0.01 0.20 0.22 -0.55 8.42 8.27 2k5lA12 LYS 64 HA -0.02 0.14 0.30 -0.75 4.32 3.99 2k5lA12 LYS 64 HB2 -0.02 0.06 0.03 -0.04 1.87 1.89 2k5lA12 LYS 64 HB3 -0.02 0.29 0.08 -0.04 1.79 2.10 2k5lA12 LYS 64 HG2 -0.01 -0.11 0.12 -0.04 1.46 1.41 2k5lA12 LYS 64 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.33 2k5lA12 LYS 64 HD2 -0.02 0.04 -0.05 -0.04 1.69 1.62 2k5lA12 LYS 64 HD3 -0.02 0.09 -0.12 -0.04 1.68 1.59 2k5lA12 LYS 64 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2k5lA12 LYS 64 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 2k5lA12 SER 65 H -0.01 0.06 -0.27 -0.55 8.46 7.69 2k5lA12 SER 65 HA -0.02 0.14 0.33 -0.75 4.49 4.19 2k5lA12 SER 65 HB2 -0.01 -0.04 -0.00 -0.04 3.95 3.86 2k5lA12 SER 65 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 2k5lA12 ALA 66 H -0.01 0.20 -0.27 -0.55 8.40 7.77 2k5lA12 ALA 66 HA -0.00 0.05 0.49 -0.75 4.34 4.13 2k5lA12 ALA 66 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 2k5lA12 ALA 67 H -0.02 0.37 -0.26 -0.55 8.40 7.95 2k5lA12 ALA 67 HA -0.01 0.05 0.29 -0.75 4.34 3.91 2k5lA12 ALA 67 HB3 -0.03 0.07 -0.10 -0.04 1.41 1.31 2k5lA12 GLU 68 H -0.03 0.53 -0.19 -0.55 8.60 8.36 2k5lA12 GLU 68 HA -0.08 -0.05 0.50 -0.75 4.29 3.91 2k5lA12 GLU 68 HB2 -0.07 0.02 0.09 -0.04 2.09 2.09 2k5lA12 GLU 68 HB3 -0.06 0.01 0.07 -0.04 1.99 1.97 2k5lA12 GLU 68 HG2 -0.03 0.12 0.14 -0.04 2.34 2.52 2k5lA12 GLU 68 HG3 -0.04 0.04 -0.13 -0.04 2.34 2.17 2k5lA12 MET 69 H -0.02 0.20 -0.67 -0.55 8.47 7.43 2k5lA12 MET 69 HA -0.04 0.16 0.74 -0.75 4.52 4.62 2k5lA12 MET 69 HB2 0.01 0.16 0.17 -0.04 2.15 2.45 2k5lA12 MET 69 HB3 0.05 -0.34 0.22 -0.04 2.03 1.91 2k5lA12 MET 69 HG2 0.00 0.02 0.05 -0.04 2.63 2.66 2k5lA12 MET 69 HG3 -0.01 0.28 0.04 -0.04 2.56 2.83 2k5lA12 MET 69 HE3 0.00 0.03 -0.07 -0.04 2.10 2.02 2k5lA12 ILE 70 H -0.00 0.26 -0.30 -0.55 8.25 7.66 2k5lA12 ILE 70 HA 0.10 0.09 0.95 -0.75 4.18 4.56 2k5lA12 ILE 70 HB 0.02 -0.01 0.17 -0.04 1.89 2.03 2k5lA12 ILE 70 HG12 0.02 0.38 0.01 -0.04 1.49 1.85 2k5lA12 ILE 70 HG13 0.02 -0.03 -0.09 -0.04 1.21 1.07 2k5lA12 ILE 70 HG23 0.05 0.01 -0.17 -0.04 0.93 0.78 2k5lA12 ILE 70 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 2k5lA12 GLU 71 H 0.16 0.72 0.37 -0.55 8.60 9.30 2k5lA12 GLU 71 HA 0.09 0.26 0.98 -0.75 4.29 4.86 2k5lA12 GLU 71 HB2 0.24 0.01 -0.02 -0.04 2.09 2.28 2k5lA12 GLU 71 HB3 0.21 -0.13 0.26 -0.04 1.99 2.28 2k5lA12 GLU 71 HG2 0.14 -0.09 -0.08 -0.04 2.34 2.27 2k5lA12 GLU 71 HG3 0.14 0.25 0.09 -0.04 2.34 2.78 2k5lA12 VAL 72 H 0.19 0.65 0.30 -0.55 8.24 8.82 2k5lA12 VAL 72 HA 0.10 0.13 1.04 -0.75 4.13 4.65 2k5lA12 VAL 72 HB 0.12 -0.06 -0.12 -0.04 2.12 2.02 2k5lA12 VAL 72 HG13 0.09 -0.03 -0.41 -0.04 0.97 0.57 2k5lA12 VAL 72 HG23 0.29 -0.01 -0.42 -0.04 0.95 0.77 2k5lA12 GLU 73 H 0.07 0.44 0.29 -0.55 8.60 8.85 2k5lA12 GLU 73 HA -0.08 0.14 0.76 -0.75 4.29 4.36 2k5lA12 GLU 73 HB2 0.03 0.04 -0.08 -0.04 2.09 2.03 2k5lA12 GLU 73 HB3 0.03 -0.01 0.03 -0.04 1.99 2.00 2k5lA12 GLU 73 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.27 2k5lA12 GLU 73 HG3 -0.01 0.20 -0.17 -0.04 2.34 2.32 2k5lA12 LEU 74 H -0.20 0.16 0.11 -0.55 8.37 7.89 2k5lA12 LEU 74 HA -0.04 0.09 0.52 -0.75 4.35 4.17 2k5lA12 LEU 74 HB2 -0.14 -0.02 0.10 -0.04 1.64 1.54 2k5lA12 LEU 74 HB3 -0.05 0.09 -0.14 -0.04 1.64 1.51 2k5lA12 LEU 74 HG -0.14 0.02 -0.03 -0.04 1.64 1.46 2k5lA12 LEU 74 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.81 2k5lA12 LEU 74 HD23 -0.49 -0.02 -0.11 -0.04 0.89 0.24 2k5lA12 GLU 75 H 0.01 0.65 0.38 -0.55 8.60 9.10 2k5lA12 GLU 75 HA 0.04 -0.00 0.58 -0.75 4.29 4.15 2k5lA12 GLU 75 HB2 0.03 -0.00 -0.01 -0.04 2.09 2.07 2k5lA12 GLU 75 HB3 0.01 0.02 0.23 -0.04 1.99 2.21 2k5lA12 GLU 75 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 2k5lA12 GLU 75 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 2k5lA12 HIS 76 H 0.08 0.24 0.04 -0.55 8.41 8.22 2k5lA12 HIS 76 HA -0.07 0.06 0.35 -0.75 4.63 4.21 2k5lA12 HIS 76 HB2 -0.03 0.06 -0.34 -0.04 3.26 2.92 2k5lA12 HIS 76 HB3 -0.00 -0.02 0.07 -0.04 3.20 3.21 2k5lA12 HIS 76 HD2 -0.11 -0.01 0.02 -0.04 6.97 6.83 2k5lA12 HIS 76 HE1 0.09 -0.02 -0.02 -0.04 7.75 7.75 2k5lA12 HIS 77 H 0.05 0.10 0.03 -0.55 8.41 8.05 2k5lA12 HIS 77 HA -0.12 0.01 0.37 -0.75 4.63 4.14 2k5lA12 HIS 77 HB2 -0.10 -0.01 0.12 -0.04 3.26 3.23 2k5lA12 HIS 77 HB3 -0.16 -0.00 0.14 -0.04 3.20 3.13 2k5lA12 HIS 77 HD2 -0.11 -0.00 -0.00 -0.04 6.97 6.81 2k5lA12 HIS 77 HE1 -0.36 -0.02 -0.10 -0.04 7.75 7.23 2k5lA12 HIS 78 H -0.25 0.16 0.29 -0.55 8.41 8.07 2k5lA12 HIS 78 HA -0.30 0.15 0.85 -0.75 4.63 4.57 2k5lA12 HIS 78 HB2 -0.15 0.03 0.11 -0.04 3.26 3.21 2k5lA12 HIS 78 HB3 -0.12 -0.05 -0.05 -0.04 3.20 2.94 2k5lA12 HIS 78 HD2 -0.16 -0.05 0.05 -0.04 6.97 6.77 2k5lA12 HIS 78 HE1 -0.41 -0.03 -0.04 -0.04 7.75 7.23 2k5lA12 HIS 79 H 0.02 0.22 0.06 -0.55 8.41 8.16 2k5lA12 HIS 79 HA -0.10 0.17 0.80 -0.75 4.63 4.75 2k5lA12 HIS 79 HB2 -0.07 -0.01 0.12 -0.04 3.26 3.26 2k5lA12 HIS 79 HB3 -0.11 -0.01 0.03 -0.04 3.20 3.07 2k5lA12 HIS 79 HD2 -0.10 0.11 0.17 -0.04 6.97 7.11 2k5lA12 HIS 79 HE1 0.15 -0.01 -0.04 -0.04 7.75 7.81 2k5lA12 HIS 80 H 0.06 0.33 0.04 -0.55 8.41 8.30 2k5lA12 HIS 80 HA -0.15 0.05 0.56 -0.75 4.63 4.35 2k5lA12 HIS 80 HB2 -0.08 0.06 -0.21 -0.04 3.26 3.00 2k5lA12 HIS 80 HB3 -0.07 0.03 -0.05 -0.04 3.20 3.07 2k5lA12 HIS 80 HD2 -0.05 0.04 0.07 -0.04 6.97 6.99 2k5lA12 HIS 80 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 2k5lA12 HIS 81 H -0.60 0.12 0.04 -0.55 8.41 7.42 2k5lA12 HIS 81 HA -0.06 0.27 0.73 -0.75 4.63 4.81 2k5lA12 HIS 81 HB2 -0.16 0.01 0.06 -0.04 3.26 3.13 2k5lA12 HIS 81 HB3 -0.09 0.04 0.07 -0.04 3.20 3.17 2k5lA12 HIS 81 HD2 -0.03 0.18 -0.14 -0.04 6.97 6.94 2k5lA12 HIS 81 HE1 -0.07 0.01 -0.05 -0.04 7.75 7.59