============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 1 0.900 -30.614 -16.871 -0.098 -99.200 -91.000 HIS 5 0.900 -24.839 -5.226 3.324 -99.200 -91.000 HIS 12 0.900 -16.868 1.958 1.887 -99.200 -91.000 PHE 29 1.000 -0.860 -0.373 0.195 -99.200 -91.000 PHE 42 1.000 14.479 -1.123 4.940 -99.200 -91.000 TYR 78 0.840 -4.383 2.359 1.374 -99.200 -91.000 PHE 81 1.000 2.492 4.568 -5.513 -99.200 -91.000 HIS 87 0.900 7.833 19.883 -5.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s6jA12 HIS 1 HA 0.02 -0.08 0.23 -0.75 4.63 4.04 1s6jA12 HIS 1 HB2 0.01 -0.02 0.11 -0.04 3.26 3.32 1s6jA12 HIS 1 HB3 0.01 0.02 -0.03 -0.04 3.20 3.15 1s6jA12 HIS 1 HD2 0.01 -0.00 0.02 -0.04 6.97 6.95 1s6jA12 HIS 1 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 1s6jA12 SER 2 H 0.09 0.09 0.13 -0.55 8.46 8.22 1s6jA12 SER 2 HA 0.05 0.24 0.89 -0.75 4.49 4.91 1s6jA12 SER 2 HB2 0.11 -0.04 0.08 -0.04 3.95 4.05 1s6jA12 SER 2 HB3 0.08 -0.06 0.08 -0.04 3.93 3.99 1s6jA12 SER 3 H -0.02 0.19 0.13 -0.55 8.46 8.20 1s6jA12 SER 3 HA 0.01 0.17 0.63 -0.75 4.49 4.55 1s6jA12 SER 3 HB2 -0.02 0.01 0.21 -0.04 3.95 4.11 1s6jA12 SER 3 HB3 -0.02 0.02 0.09 -0.04 3.93 3.99 1s6jA12 GLY 4 H 0.04 -0.02 -0.70 -0.55 8.43 7.20 1s6jA12 GLY 4 HA2 0.15 -0.01 0.30 -0.51 4.01 3.94 1s6jA12 GLY 4 HA3 0.05 0.14 0.41 -0.51 4.01 4.10 1s6jA12 HIS 5 H 0.23 0.15 0.05 -0.55 8.41 8.30 1s6jA12 HIS 5 HA 0.01 0.35 0.83 -0.75 4.63 5.06 1s6jA12 HIS 5 HB2 0.02 -0.04 0.17 -0.04 3.26 3.37 1s6jA12 HIS 5 HB3 0.01 -0.15 0.26 -0.04 3.20 3.28 1s6jA12 HIS 5 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 1s6jA12 HIS 5 HE1 0.01 0.04 -0.07 -0.04 7.75 7.69 1s6jA12 ILE 6 H 0.04 0.28 -0.35 -0.55 8.25 7.67 1s6jA12 ILE 6 HA 0.05 -0.02 0.43 -0.75 4.18 3.89 1s6jA12 ILE 6 HB 0.02 0.08 0.17 -0.04 1.89 2.12 1s6jA12 ILE 6 HG12 0.04 -0.00 -0.00 -0.04 1.49 1.48 1s6jA12 ILE 6 HG13 0.04 -0.10 0.02 -0.04 1.21 1.12 1s6jA12 ILE 6 HG23 0.02 0.02 -0.04 -0.04 0.93 0.88 1s6jA12 ILE 6 HD13 0.02 0.03 0.01 -0.04 0.88 0.90 1s6jA12 ASP 7 H 0.06 0.11 0.21 -0.55 8.40 8.23 1s6jA12 ASP 7 HA 0.02 0.17 0.49 -0.75 4.63 4.56 1s6jA12 ASP 7 HB2 0.01 0.22 -0.21 -0.04 2.71 2.69 1s6jA12 ASP 7 HB3 0.03 -0.24 -0.01 -0.04 2.70 2.44 1s6jA12 ASP 8 H 0.03 0.06 0.17 -0.55 8.40 8.12 1s6jA12 ASP 8 HA 0.07 0.05 0.43 -0.75 4.63 4.43 1s6jA12 ASP 8 HB2 -0.01 0.02 0.22 -0.04 2.71 2.90 1s6jA12 ASP 8 HB3 0.02 0.20 -0.03 -0.04 2.70 2.85 1s6jA12 ASP 9 H 0.05 0.01 0.21 -0.55 8.40 8.12 1s6jA12 ASP 9 HA -0.09 0.30 0.81 -0.75 4.63 4.89 1s6jA12 ASP 9 HB2 0.07 0.08 0.13 -0.04 2.71 2.95 1s6jA12 ASP 9 HB3 0.13 -0.15 0.34 -0.04 2.70 2.97 1s6jA12 ASP 10 H 0.05 0.15 0.23 -0.55 8.40 8.28 1s6jA12 ASP 10 HA 0.15 0.28 0.81 -0.75 4.63 5.11 1s6jA12 ASP 10 HB2 -0.10 0.05 0.07 -0.04 2.71 2.69 1s6jA12 ASP 10 HB3 -0.08 -0.02 0.06 -0.04 2.70 2.62 1s6jA12 LYS 11 H 0.11 0.02 0.03 -0.55 8.42 8.02 1s6jA12 LYS 11 HA 0.04 0.24 0.59 -0.75 4.32 4.44 1s6jA12 LYS 11 HB2 0.08 -0.06 0.02 -0.04 1.87 1.86 1s6jA12 LYS 11 HB3 0.05 0.10 0.04 -0.04 1.79 1.93 1s6jA12 LYS 11 HG2 0.09 -0.11 -0.11 -0.04 1.46 1.29 1s6jA12 LYS 11 HG3 0.07 -0.02 -0.35 -0.04 1.46 1.12 1s6jA12 LYS 11 HD2 0.03 0.08 -0.04 -0.04 1.69 1.73 1s6jA12 LYS 11 HD3 0.03 0.06 -0.13 -0.04 1.68 1.60 1s6jA12 LYS 11 HE2 0.06 -0.03 -0.06 -0.04 2.99 2.92 1s6jA12 LYS 11 HE3 0.03 0.12 -0.04 -0.04 2.99 3.05 1s6jA12 HIS 12 H 0.33 0.10 -0.57 -0.55 8.41 7.72 1s6jA12 HIS 12 HA -0.00 0.10 0.38 -0.75 4.63 4.36 1s6jA12 HIS 12 HB2 -0.01 0.03 0.06 -0.04 3.26 3.30 1s6jA12 HIS 12 HB3 0.00 -0.09 -0.14 -0.04 3.20 2.92 1s6jA12 HIS 12 HD2 -0.02 -0.05 -0.09 -0.04 6.97 6.76 1s6jA12 HIS 12 HE1 -0.02 -0.02 0.05 -0.04 7.75 7.72 1s6jA12 MET 13 H -0.28 0.13 -0.52 -0.55 8.47 7.25 1s6jA12 MET 13 HA -0.38 0.26 0.49 -0.75 4.52 4.14 1s6jA12 MET 13 HB2 -0.64 -0.03 -0.01 -0.04 2.15 1.43 1s6jA12 MET 13 HB3 -0.20 0.10 -0.04 -0.04 2.03 1.86 1s6jA12 MET 13 HG2 -0.14 0.06 -0.03 -0.04 2.63 2.48 1s6jA12 MET 13 HG3 -0.22 -0.06 -0.06 -0.04 2.56 2.18 1s6jA12 MET 13 HE3 -0.03 0.02 -0.03 -0.04 2.10 2.01 1s6jA12 ALA 14 H -0.07 0.09 -0.66 -0.55 8.40 7.21 1s6jA12 ALA 14 HA -0.05 0.17 0.61 -0.75 4.34 4.32 1s6jA12 ALA 14 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1s6jA12 GLU 15 H -0.04 0.10 -0.32 -0.55 8.60 7.79 1s6jA12 GLU 15 HA -0.02 0.19 0.72 -0.75 4.29 4.43 1s6jA12 GLU 15 HB2 -0.01 0.02 0.08 -0.04 2.09 2.15 1s6jA12 GLU 15 HB3 0.00 0.03 0.05 -0.04 1.99 2.02 1s6jA12 GLU 15 HG2 -0.00 0.18 0.19 -0.04 2.34 2.67 1s6jA12 GLU 15 HG3 -0.02 -0.60 0.29 -0.04 2.34 1.98 1s6jA12 ARG 16 H -0.03 -0.13 0.17 -0.55 8.46 7.92 1s6jA12 ARG 16 HA -0.04 0.19 0.52 -0.75 4.34 4.25 1s6jA12 ARG 16 HB2 -0.02 -0.04 -0.07 -0.04 1.90 1.73 1s6jA12 ARG 16 HB3 -0.02 -0.00 0.07 -0.04 1.80 1.80 1s6jA12 ARG 16 HG2 -0.02 0.12 -0.02 -0.04 1.67 1.72 1s6jA12 ARG 16 HG3 -0.02 -0.09 -0.61 -0.04 1.67 0.91 1s6jA12 ARG 16 HD2 -0.01 -0.04 -0.07 -0.04 3.22 3.06 1s6jA12 ARG 16 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 1s6jA12 LEU 17 H -0.03 -0.16 0.20 -0.55 8.37 7.83 1s6jA12 LEU 17 HA -0.01 0.03 0.43 -0.75 4.35 4.05 1s6jA12 LEU 17 HB2 0.02 -0.03 0.19 -0.04 1.64 1.78 1s6jA12 LEU 17 HB3 0.01 0.20 0.24 -0.04 1.64 2.05 1s6jA12 LEU 17 HG 0.08 -0.06 -0.19 -0.04 1.64 1.42 1s6jA12 LEU 17 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1s6jA12 LEU 17 HD23 0.13 -0.00 0.03 -0.04 0.89 1.01 1s6jA12 SER 18 H -0.04 0.30 0.17 -0.55 8.46 8.34 1s6jA12 SER 18 HA -0.09 0.02 0.65 -0.75 4.49 4.31 1s6jA12 SER 18 HB2 -0.14 -0.37 -0.11 -0.04 3.95 3.28 1s6jA12 SER 18 HB3 -0.12 0.13 -0.31 -0.04 3.93 3.59 1s6jA12 GLU 19 H -0.03 0.13 0.04 -0.55 8.60 8.19 1s6jA12 GLU 19 HA -0.01 0.14 0.41 -0.75 4.29 4.08 1s6jA12 GLU 19 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1s6jA12 GLU 19 HB3 -0.01 -0.16 0.18 -0.04 1.99 1.96 1s6jA12 GLU 19 HG2 0.01 0.02 -0.19 -0.04 2.34 2.14 1s6jA12 GLU 19 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 1s6jA12 GLU 20 H -0.06 -0.08 -0.00 -0.55 8.60 7.91 1s6jA12 GLU 20 HA 0.00 0.32 0.81 -0.75 4.29 4.67 1s6jA12 GLU 20 HB2 0.14 -0.03 -0.13 -0.04 2.09 2.03 1s6jA12 GLU 20 HB3 0.07 0.10 0.05 -0.04 1.99 2.17 1s6jA12 GLU 20 HG2 -0.15 -0.31 0.16 -0.04 2.34 1.99 1s6jA12 GLU 20 HG3 0.26 0.04 0.04 -0.04 2.34 2.63 1s6jA12 GLU 21 H -0.33 -0.18 0.09 -0.55 8.60 7.64 1s6jA12 GLU 21 HA -0.15 0.21 0.30 -0.75 4.29 3.90 1s6jA12 GLU 21 HB2 -0.02 0.43 -0.07 -0.04 2.09 2.40 1s6jA12 GLU 21 HB3 -0.01 -0.17 -0.11 -0.04 1.99 1.66 1s6jA12 GLU 21 HG2 0.06 0.09 0.08 -0.04 2.34 2.54 1s6jA12 GLU 21 HG3 -0.05 -0.24 0.21 -0.04 2.34 2.22 1s6jA12 ILE 22 H -0.47 -0.03 0.14 -0.55 8.25 7.34 1s6jA12 ILE 22 HA -1.03 0.05 0.40 -0.75 4.18 2.84 1s6jA12 ILE 22 HB -0.24 0.11 0.12 -0.04 1.89 1.84 1s6jA12 ILE 22 HG12 -0.15 0.07 0.06 -0.04 1.49 1.43 1s6jA12 ILE 22 HG13 -0.23 -0.23 0.11 -0.04 1.21 0.82 1s6jA12 ILE 22 HG23 -0.34 -0.01 0.11 -0.04 0.93 0.65 1s6jA12 ILE 22 HD13 -0.20 0.11 -0.18 -0.04 0.88 0.56 1s6jA12 GLY 23 H -0.23 -0.02 -0.98 -0.55 8.43 6.65 1s6jA12 GLY 23 HA2 -0.12 0.18 0.32 -0.51 4.01 3.89 1s6jA12 GLY 23 HA3 -0.10 0.12 0.20 -0.51 4.01 3.72 1s6jA12 GLY 24 H -0.11 0.46 -0.08 -0.55 8.43 8.15 1s6jA12 GLY 24 HA2 0.01 0.18 0.73 -0.51 4.01 4.43 1s6jA12 GLY 24 HA3 0.04 0.07 0.34 -0.51 4.01 3.94 1s6jA12 LEU 25 H -0.12 0.30 -0.42 -0.55 8.37 7.59 1s6jA12 LEU 25 HA 0.28 -0.08 0.38 -0.75 4.35 4.18 1s6jA12 LEU 25 HB2 -0.10 -0.14 0.16 -0.04 1.64 1.52 1s6jA12 LEU 25 HB3 -0.05 0.29 0.19 -0.04 1.64 2.03 1s6jA12 LEU 25 HG 0.23 0.00 0.03 -0.04 1.64 1.87 1s6jA12 LEU 25 HD13 0.10 0.03 -0.31 -0.04 0.93 0.71 1s6jA12 LEU 25 HD23 0.44 -0.04 0.03 -0.04 0.89 1.27 1s6jA12 LYS 26 H 0.01 0.27 -0.24 -0.55 8.42 7.91 1s6jA12 LYS 26 HA 0.06 0.11 0.47 -0.75 4.32 4.21 1s6jA12 LYS 26 HB2 0.01 -0.01 0.05 -0.04 1.87 1.87 1s6jA12 LYS 26 HB3 0.00 0.06 0.02 -0.04 1.79 1.83 1s6jA12 LYS 26 HG2 0.01 0.03 -0.16 -0.04 1.46 1.30 1s6jA12 LYS 26 HG3 0.02 -0.00 0.05 -0.04 1.46 1.49 1s6jA12 LYS 26 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1s6jA12 LYS 26 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1s6jA12 LYS 26 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 1s6jA12 LYS 26 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1s6jA12 GLU 27 H 0.04 0.02 -0.32 -0.55 8.60 7.80 1s6jA12 GLU 27 HA 0.03 0.20 0.68 -0.75 4.29 4.44 1s6jA12 GLU 27 HB2 0.02 0.04 0.07 -0.04 2.09 2.18 1s6jA12 GLU 27 HB3 0.04 -0.13 0.20 -0.04 1.99 2.06 1s6jA12 GLU 27 HG2 0.03 0.01 -0.24 -0.04 2.34 2.09 1s6jA12 GLU 27 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 1s6jA12 LEU 28 H 0.08 0.17 0.16 -0.55 8.37 8.24 1s6jA12 LEU 28 HA 0.04 0.21 0.70 -0.75 4.35 4.55 1s6jA12 LEU 28 HB2 0.06 0.02 -0.07 -0.04 1.64 1.60 1s6jA12 LEU 28 HB3 0.05 0.04 0.03 -0.04 1.64 1.73 1s6jA12 LEU 28 HG 0.17 -0.23 0.13 -0.04 1.64 1.67 1s6jA12 LEU 28 HD13 0.11 0.01 -0.03 -0.04 0.93 0.98 1s6jA12 LEU 28 HD23 0.07 0.03 0.16 -0.04 0.89 1.11 1s6jA12 PHE 29 H 0.26 0.31 0.04 -0.55 8.34 8.39 1s6jA12 PHE 29 HA -0.01 -0.00 0.29 -0.75 4.62 4.15 1s6jA12 PHE 29 HB2 0.15 -0.00 -0.05 -0.04 3.15 3.20 1s6jA12 PHE 29 HB3 0.10 0.12 0.12 -0.04 3.06 3.36 1s6jA12 PHE 29 HD2 0.02 0.03 -0.10 -0.04 7.28 7.20 1s6jA12 PHE 29 HE2 -0.20 0.20 -0.26 -0.04 7.38 7.08 1s6jA12 PHE 29 HZ -0.24 0.10 0.10 -0.04 7.32 7.23 1s6jA12 LYS 30 H 0.20 0.54 -0.13 -0.55 8.42 8.46 1s6jA12 LYS 30 HA 0.01 -0.15 0.38 -0.75 4.32 3.80 1s6jA12 LYS 30 HB2 0.06 0.11 -0.01 -0.04 1.87 1.99 1s6jA12 LYS 30 HB3 0.03 0.03 -0.02 -0.04 1.79 1.79 1s6jA12 LYS 30 HG2 0.10 -0.17 -0.03 -0.04 1.46 1.32 1s6jA12 LYS 30 HG3 0.15 0.33 0.09 -0.04 1.46 1.98 1s6jA12 LYS 30 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 1s6jA12 LYS 30 HD3 0.07 -0.04 -0.05 -0.04 1.68 1.63 1s6jA12 LYS 30 HE2 0.04 -0.05 0.03 -0.04 2.99 2.96 1s6jA12 LYS 30 HE3 0.06 -0.10 0.10 -0.04 2.99 3.01 1s6jA12 MET 31 H 0.03 0.16 -0.48 -0.55 8.47 7.62 1s6jA12 MET 31 HA -0.01 0.02 0.28 -0.75 4.52 4.05 1s6jA12 MET 31 HB2 0.01 0.08 0.13 -0.04 2.15 2.32 1s6jA12 MET 31 HB3 0.00 0.11 0.12 -0.04 2.03 2.22 1s6jA12 MET 31 HG2 -0.00 -0.05 0.02 -0.04 2.63 2.57 1s6jA12 MET 31 HG3 -0.02 -0.02 -0.07 -0.04 2.56 2.41 1s6jA12 MET 31 HE3 0.00 0.01 0.03 -0.04 2.10 2.09 1s6jA12 ILE 32 H -0.08 0.36 -0.68 -0.55 8.25 7.30 1s6jA12 ILE 32 HA -0.08 0.11 0.69 -0.75 4.18 4.14 1s6jA12 ILE 32 HB -0.26 0.02 0.14 -0.04 1.89 1.76 1s6jA12 ILE 32 HG12 -0.06 0.24 -0.16 -0.04 1.49 1.46 1s6jA12 ILE 32 HG13 -0.11 -0.11 -0.12 -0.04 1.21 0.83 1s6jA12 ILE 32 HG23 -0.17 -0.05 -0.10 -0.04 0.93 0.57 1s6jA12 ILE 32 HD13 -0.06 -0.00 -0.12 -0.04 0.88 0.66 1s6jA12 ASP 33 H -0.25 0.57 0.15 -0.55 8.40 8.32 1s6jA12 ASP 33 HA -0.18 -0.07 0.41 -0.75 4.63 4.04 1s6jA12 ASP 33 HB2 -0.41 0.01 -0.06 -0.04 2.71 2.22 1s6jA12 ASP 33 HB3 -0.16 0.05 0.14 -0.04 2.70 2.70 1s6jA12 THR 34 H -0.09 0.13 0.27 -0.55 8.28 8.04 1s6jA12 THR 34 HA -0.05 0.22 0.35 -0.75 4.39 4.16 1s6jA12 THR 34 HB -0.06 -0.13 0.10 -0.04 4.32 4.18 1s6jA12 THR 34 HG23 -0.04 0.01 0.10 -0.04 1.22 1.24 1s6jA12 ASP 35 H -0.07 -0.15 -0.70 -0.55 8.40 6.93 1s6jA12 ASP 35 HA -0.03 0.25 0.71 -0.75 4.63 4.82 1s6jA12 ASP 35 HB2 -0.04 -0.02 0.05 -0.04 2.71 2.66 1s6jA12 ASP 35 HB3 -0.04 -0.11 0.07 -0.04 2.70 2.58 1s6jA12 ASN 36 H -0.05 0.33 -0.11 -0.55 8.53 8.15 1s6jA12 ASN 36 HA 0.00 0.01 0.34 -0.75 4.76 4.36 1s6jA12 ASN 36 HB2 -0.00 0.19 -0.21 -0.04 2.88 2.81 1s6jA12 ASN 36 HB3 0.01 -0.05 0.15 -0.04 2.79 2.86 1s6jA12 ASN 36 HD21 -0.01 0.03 -0.11 -0.04 7.03 6.90 1s6jA12 ASN 36 HD22 -0.00 -0.05 -0.09 -0.04 7.74 7.56 1s6jA12 SER 37 H -0.00 -0.11 -0.80 -0.55 8.46 7.00 1s6jA12 SER 37 HA 0.03 0.22 0.54 -0.75 4.49 4.52 1s6jA12 SER 37 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 1s6jA12 SER 37 HB3 0.01 0.12 0.01 -0.04 3.93 4.03 1s6jA12 GLY 38 H 0.05 -0.04 -0.20 -0.55 8.43 7.69 1s6jA12 GLY 38 HA2 0.31 0.00 0.17 -0.51 4.01 3.98 1s6jA12 GLY 38 HA3 0.17 0.26 0.81 -0.51 4.01 4.73 1s6jA12 THR 39 H 0.03 0.03 -0.02 -0.55 8.28 7.77 1s6jA12 THR 39 HA 0.14 0.13 0.67 -0.75 4.39 4.58 1s6jA12 THR 39 HB 0.01 0.04 -0.13 -0.04 4.32 4.20 1s6jA12 THR 39 HG23 0.01 0.00 -0.28 -0.04 1.22 0.91 1s6jA12 ILE 40 H -0.08 0.50 0.22 -0.55 8.25 8.34 1s6jA12 ILE 40 HA -0.12 0.10 0.90 -0.75 4.18 4.31 1s6jA12 ILE 40 HB -0.18 0.08 0.10 -0.04 1.89 1.85 1s6jA12 ILE 40 HG12 -0.27 -0.03 -0.04 -0.04 1.49 1.11 1s6jA12 ILE 40 HG13 -0.55 -0.09 -0.18 -0.04 1.21 0.35 1s6jA12 ILE 40 HG23 -0.10 -0.02 -0.17 -0.04 0.93 0.61 1s6jA12 ILE 40 HD13 -0.47 0.03 -0.09 -0.04 0.88 0.30 1s6jA12 THR 41 H -0.05 0.17 0.20 -0.55 8.28 8.05 1s6jA12 THR 41 HA 0.03 0.29 0.99 -0.75 4.39 4.95 1s6jA12 THR 41 HB 0.03 0.07 0.12 -0.04 4.32 4.50 1s6jA12 THR 41 HG23 0.00 0.04 -0.31 -0.04 1.22 0.91 1s6jA12 PHE 42 H 0.17 0.41 0.19 -0.55 8.34 8.55 1s6jA12 PHE 42 HA -0.03 0.03 0.35 -0.75 4.62 4.23 1s6jA12 PHE 42 HB2 -0.01 0.07 0.14 -0.04 3.15 3.30 1s6jA12 PHE 42 HB3 -0.01 0.05 0.11 -0.04 3.06 3.17 1s6jA12 PHE 42 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.18 1s6jA12 PHE 42 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.25 1s6jA12 PHE 42 HZ -0.01 0.09 0.03 -0.04 7.32 7.40 1s6jA12 ASP 43 H -0.01 0.07 -0.51 -0.55 8.40 7.41 1s6jA12 ASP 43 HA -0.33 0.10 0.41 -0.75 4.63 4.07 1s6jA12 ASP 43 HB2 -0.06 0.04 0.08 -0.04 2.71 2.73 1s6jA12 ASP 43 HB3 -0.06 -0.06 0.08 -0.04 2.70 2.62 1s6jA12 GLU 44 H -0.08 0.23 0.04 -0.55 8.60 8.24 1s6jA12 GLU 44 HA -0.10 0.17 0.64 -0.75 4.29 4.26 1s6jA12 GLU 44 HB2 -0.08 -0.03 0.13 -0.04 2.09 2.07 1s6jA12 GLU 44 HB3 -0.06 0.08 0.09 -0.04 1.99 2.04 1s6jA12 GLU 44 HG2 -0.06 0.01 0.25 -0.04 2.34 2.51 1s6jA12 GLU 44 HG3 -0.07 -0.05 0.11 -0.04 2.34 2.29 1s6jA12 LEU 45 H -0.09 0.45 -0.23 -0.55 8.37 7.95 1s6jA12 LEU 45 HA -0.06 0.07 0.34 -0.75 4.35 3.95 1s6jA12 LEU 45 HB2 0.04 -0.08 -0.28 -0.04 1.64 1.27 1s6jA12 LEU 45 HB3 0.08 0.05 0.14 -0.04 1.64 1.86 1s6jA12 LEU 45 HG 0.04 -0.00 -0.17 -0.04 1.64 1.46 1s6jA12 LEU 45 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.78 1s6jA12 LEU 45 HD23 0.16 0.01 0.01 -0.04 0.89 1.03 1s6jA12 LYS 46 H -0.20 0.52 -0.01 -0.55 8.42 8.18 1s6jA12 LYS 46 HA -0.03 -0.01 0.40 -0.75 4.32 3.93 1s6jA12 LYS 46 HB2 -0.10 -0.02 0.01 -0.04 1.87 1.72 1s6jA12 LYS 46 HB3 -0.16 -0.02 0.11 -0.04 1.79 1.68 1s6jA12 LYS 46 HG2 -0.46 0.29 0.17 -0.04 1.46 1.41 1s6jA12 LYS 46 HG3 -0.21 0.02 -0.01 -0.04 1.46 1.22 1s6jA12 LYS 46 HD2 -0.20 -0.03 -0.00 -0.04 1.69 1.42 1s6jA12 LYS 46 HD3 -0.62 -0.04 0.03 -0.04 1.68 1.00 1s6jA12 LYS 46 HE2 -0.25 -0.03 0.02 -0.04 2.99 2.68 1s6jA12 LYS 46 HE3 -0.48 -0.01 0.09 -0.04 2.99 2.54 1s6jA12 ASP 47 H -0.13 0.24 -0.42 -0.55 8.40 7.54 1s6jA12 ASP 47 HA -0.07 -0.01 0.31 -0.75 4.63 4.11 1s6jA12 ASP 47 HB2 -0.09 0.07 0.16 -0.04 2.71 2.81 1s6jA12 ASP 47 HB3 -0.08 0.19 0.07 -0.04 2.70 2.84 1s6jA12 GLY 48 H -0.06 0.34 -0.93 -0.55 8.43 7.23 1s6jA12 GLY 48 HA2 -0.04 0.14 0.57 -0.51 4.01 4.17 1s6jA12 GLY 48 HA3 -0.05 0.09 0.36 -0.51 4.01 3.91 1s6jA12 LEU 49 H -0.03 0.25 0.13 -0.55 8.37 8.17 1s6jA12 LEU 49 HA -0.02 0.17 0.64 -0.75 4.35 4.39 1s6jA12 LEU 49 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.67 1s6jA12 LEU 49 HB3 -0.01 -0.08 0.08 -0.04 1.64 1.60 1s6jA12 LEU 49 HG -0.00 -0.04 0.01 -0.04 1.64 1.57 1s6jA12 LEU 49 HD13 -0.01 0.03 -0.02 -0.04 0.93 0.88 1s6jA12 LEU 49 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1s6jA12 LYS 50 H -0.03 0.56 -0.16 -0.55 8.42 8.23 1s6jA12 LYS 50 HA -0.02 0.03 0.52 -0.75 4.32 4.09 1s6jA12 LYS 50 HB2 -0.04 -0.04 -0.14 -0.04 1.87 1.61 1s6jA12 LYS 50 HB3 -0.05 -0.01 -0.08 -0.04 1.79 1.62 1s6jA12 LYS 50 HG2 -0.03 0.08 -0.21 -0.04 1.46 1.25 1s6jA12 LYS 50 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.33 1s6jA12 LYS 50 HD2 -0.06 -0.07 -0.10 -0.04 1.69 1.41 1s6jA12 LYS 50 HD3 -0.06 0.02 -0.11 -0.04 1.68 1.50 1s6jA12 LYS 50 HE2 -0.03 0.05 -0.06 -0.04 2.99 2.91 1s6jA12 LYS 50 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1s6jA12 ARG 51 H -0.03 0.34 -0.24 -0.55 8.46 7.97 1s6jA12 ARG 51 HA -0.02 0.02 0.32 -0.75 4.34 3.90 1s6jA12 ARG 51 HB2 -0.03 0.12 0.20 -0.04 1.90 2.15 1s6jA12 ARG 51 HB3 -0.03 0.08 0.10 -0.04 1.80 1.91 1s6jA12 ARG 51 HG2 -0.02 -0.00 0.02 -0.04 1.67 1.63 1s6jA12 ARG 51 HG3 -0.02 0.00 -0.17 -0.04 1.67 1.45 1s6jA12 ARG 51 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 1s6jA12 ARG 51 HD3 -0.02 -0.00 0.12 -0.04 3.22 3.28 1s6jA12 VAL 52 H -0.02 0.05 -0.66 -0.55 8.24 7.06 1s6jA12 VAL 52 HA -0.01 0.16 0.60 -0.75 4.13 4.13 1s6jA12 VAL 52 HB -0.01 -0.02 0.01 -0.04 2.12 2.06 1s6jA12 VAL 52 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 1s6jA12 VAL 52 HG23 -0.01 0.00 0.02 -0.04 0.95 0.92 1s6jA12 GLY 53 H -0.01 0.12 -0.25 -0.55 8.43 7.75 1s6jA12 GLY 53 HA2 -0.01 -0.09 0.33 -0.51 4.01 3.73 1s6jA12 GLY 53 HA3 -0.01 0.07 0.34 -0.51 4.01 3.91 1s6jA12 SER 54 H -0.01 0.03 -0.21 -0.55 8.46 7.73 1s6jA12 SER 54 HA -0.00 0.24 0.64 -0.75 4.49 4.61 1s6jA12 SER 54 HB2 -0.00 0.08 -0.01 -0.04 3.95 3.98 1s6jA12 SER 54 HB3 -0.00 -0.18 0.14 -0.04 3.93 3.85 1s6jA12 GLU 55 H -0.00 0.11 -0.01 -0.55 8.60 8.15 1s6jA12 GLU 55 HA 0.00 0.25 0.82 -0.75 4.29 4.60 1s6jA12 GLU 55 HB2 0.00 0.06 -0.10 -0.04 2.09 2.02 1s6jA12 GLU 55 HB3 0.00 -0.03 0.16 -0.04 1.99 2.08 1s6jA12 GLU 55 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1s6jA12 GLU 55 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 1s6jA12 LEU 56 H 0.00 0.18 -0.13 -0.55 8.37 7.88 1s6jA12 LEU 56 HA 0.01 0.24 0.85 -0.75 4.35 4.69 1s6jA12 LEU 56 HB2 0.01 -0.13 -0.00 -0.04 1.64 1.48 1s6jA12 LEU 56 HB3 0.00 0.06 0.00 -0.04 1.64 1.66 1s6jA12 LEU 56 HG -0.00 0.02 -0.24 -0.04 1.64 1.38 1s6jA12 LEU 56 HD13 -0.00 0.09 -0.09 -0.04 0.93 0.88 1s6jA12 LEU 56 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.65 1s6jA12 MET 57 H 0.02 0.19 0.08 -0.55 8.47 8.21 1s6jA12 MET 57 HA 0.02 0.29 0.97 -0.75 4.52 5.05 1s6jA12 MET 57 HB2 0.02 -0.06 0.23 -0.04 2.15 2.30 1s6jA12 MET 57 HB3 0.02 -0.06 0.12 -0.04 2.03 2.06 1s6jA12 MET 57 HG2 0.01 0.14 -0.11 -0.04 2.63 2.63 1s6jA12 MET 57 HG3 0.01 0.02 -0.26 -0.04 2.56 2.30 1s6jA12 MET 57 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.05 1s6jA12 GLU 58 H 0.03 0.36 0.08 -0.55 8.60 8.52 1s6jA12 GLU 58 HA 0.07 0.06 0.35 -0.75 4.29 4.02 1s6jA12 GLU 58 HB2 0.03 0.07 0.10 -0.04 2.09 2.26 1s6jA12 GLU 58 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 1s6jA12 GLU 58 HG2 0.11 -0.01 0.02 -0.04 2.34 2.43 1s6jA12 GLU 58 HG3 0.08 -0.01 0.09 -0.04 2.34 2.46 1s6jA12 SER 59 H 0.03 -0.04 -0.75 -0.55 8.46 7.15 1s6jA12 SER 59 HA 0.01 0.19 0.65 -0.75 4.49 4.58 1s6jA12 SER 59 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 1s6jA12 SER 59 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 1s6jA12 GLU 60 H 0.02 0.09 -0.02 -0.55 8.60 8.15 1s6jA12 GLU 60 HA 0.00 0.12 0.41 -0.75 4.29 4.07 1s6jA12 GLU 60 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1s6jA12 GLU 60 HB3 0.02 0.01 0.16 -0.04 1.99 2.14 1s6jA12 GLU 60 HG2 0.02 -0.02 -0.18 -0.04 2.34 2.12 1s6jA12 GLU 60 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1s6jA12 ILE 61 H 0.06 0.47 -0.19 -0.55 8.25 8.05 1s6jA12 ILE 61 HA 0.08 0.07 0.33 -0.75 4.18 3.91 1s6jA12 ILE 61 HB 0.32 0.10 0.04 -0.04 1.89 2.32 1s6jA12 ILE 61 HG12 0.06 -0.01 -0.02 -0.04 1.49 1.49 1s6jA12 ILE 61 HG13 0.07 0.31 0.01 -0.04 1.21 1.56 1s6jA12 ILE 61 HG23 0.24 -0.00 -0.07 -0.04 0.93 1.05 1s6jA12 ILE 61 HD13 0.05 -0.00 -0.07 -0.04 0.88 0.81 1s6jA12 LYS 62 H 0.01 0.28 -0.28 -0.55 8.42 7.88 1s6jA12 LYS 62 HA -0.48 0.03 0.59 -0.75 4.32 3.71 1s6jA12 LYS 62 HB2 -0.75 0.01 0.06 -0.04 1.87 1.14 1s6jA12 LYS 62 HB3 -1.50 0.01 0.09 -0.04 1.79 0.34 1s6jA12 LYS 62 HG2 -0.19 0.02 0.09 -0.04 1.46 1.34 1s6jA12 LYS 62 HG3 -0.13 0.10 0.17 -0.04 1.46 1.56 1s6jA12 LYS 62 HD2 -0.10 0.01 -0.00 -0.04 1.69 1.56 1s6jA12 LYS 62 HD3 -0.16 0.03 -0.49 -0.04 1.68 1.01 1s6jA12 LYS 62 HE2 -0.29 -0.05 -0.07 -0.04 2.99 2.54 1s6jA12 LYS 62 HE3 -0.16 0.01 -0.02 -0.04 2.99 2.78 1s6jA12 ASP 63 H -0.07 0.44 -0.15 -0.55 8.40 8.06 1s6jA12 ASP 63 HA -0.07 0.06 0.42 -0.75 4.63 4.28 1s6jA12 ASP 63 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.76 1s6jA12 ASP 63 HB3 -0.02 -0.00 0.04 -0.04 2.70 2.68 1s6jA12 LEU 64 H -0.02 0.24 -0.66 -0.55 8.37 7.38 1s6jA12 LEU 64 HA 0.01 0.14 0.62 -0.75 4.35 4.37 1s6jA12 LEU 64 HB2 0.02 0.24 0.09 -0.04 1.64 1.95 1s6jA12 LEU 64 HB3 0.03 -0.01 0.11 -0.04 1.64 1.73 1s6jA12 LEU 64 HG 0.02 -0.03 -0.04 -0.04 1.64 1.55 1s6jA12 LEU 64 HD13 0.04 -0.02 -0.16 -0.04 0.93 0.75 1s6jA12 LEU 64 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 1s6jA12 MET 65 H -0.00 0.41 0.03 -0.55 8.47 8.36 1s6jA12 MET 65 HA 0.03 0.05 0.37 -0.75 4.52 4.21 1s6jA12 MET 65 HB2 0.03 -0.07 -0.02 -0.04 2.15 2.05 1s6jA12 MET 65 HB3 0.05 0.00 0.07 -0.04 2.03 2.12 1s6jA12 MET 65 HG2 0.11 -0.15 0.07 -0.04 2.63 2.62 1s6jA12 MET 65 HG3 -0.07 0.13 0.30 -0.04 2.56 2.89 1s6jA12 MET 65 HE3 0.03 -0.06 -0.12 -0.04 2.10 1.92 1s6jA12 ASP 66 H -0.05 0.39 -0.42 -0.55 8.40 7.77 1s6jA12 ASP 66 HA -0.04 -0.01 0.37 -0.75 4.63 4.20 1s6jA12 ASP 66 HB2 -0.10 0.09 0.09 -0.04 2.71 2.75 1s6jA12 ASP 66 HB3 -0.05 0.06 0.01 -0.04 2.70 2.67 1s6jA12 ALA 67 H 0.00 0.24 -0.46 -0.55 8.40 7.63 1s6jA12 ALA 67 HA 0.01 0.17 0.62 -0.75 4.34 4.39 1s6jA12 ALA 67 HB3 0.02 0.04 0.00 -0.04 1.41 1.43 1s6jA12 ALA 68 H 0.04 0.34 -0.15 -0.55 8.40 8.09 1s6jA12 ALA 68 HA 0.11 0.15 0.37 -0.75 4.34 4.21 1s6jA12 ALA 68 HB3 0.12 -0.03 0.05 -0.04 1.41 1.51 1s6jA12 ASP 69 H 0.04 0.26 -0.96 -0.55 8.40 7.19 1s6jA12 ASP 69 HA 0.05 -0.01 0.90 -0.75 4.63 4.82 1s6jA12 ASP 69 HB2 0.04 -0.07 -0.22 -0.04 2.71 2.43 1s6jA12 ASP 69 HB3 0.02 0.31 0.02 -0.04 2.70 3.01 1s6jA12 ILE 70 H 0.04 0.14 0.04 -0.55 8.25 7.92 1s6jA12 ILE 70 HA 0.02 0.26 0.61 -0.75 4.18 4.31 1s6jA12 ILE 70 HB 0.03 -0.06 0.07 -0.04 1.89 1.88 1s6jA12 ILE 70 HG12 0.03 0.07 -0.05 -0.04 1.49 1.50 1s6jA12 ILE 70 HG13 0.03 0.00 -0.15 -0.04 1.21 1.05 1s6jA12 ILE 70 HG23 0.01 0.01 -0.00 -0.04 0.93 0.91 1s6jA12 ILE 70 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 1s6jA12 ASP 71 H 0.03 0.01 -0.05 -0.55 8.40 7.84 1s6jA12 ASP 71 HA 0.01 0.19 0.40 -0.75 4.63 4.48 1s6jA12 ASP 71 HB2 0.02 -0.07 0.05 -0.04 2.71 2.67 1s6jA12 ASP 71 HB3 0.02 0.07 0.14 -0.04 2.70 2.88 1s6jA12 LYS 72 H 0.01 0.15 -1.15 -0.55 8.42 6.87 1s6jA12 LYS 72 HA 0.01 0.04 0.22 -0.75 4.32 3.83 1s6jA12 LYS 72 HB2 0.00 -0.03 0.17 -0.04 1.87 1.96 1s6jA12 LYS 72 HB3 0.00 0.09 0.04 -0.04 1.79 1.88 1s6jA12 LYS 72 HG2 0.01 0.16 -0.19 -0.04 1.46 1.40 1s6jA12 LYS 72 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.36 1s6jA12 LYS 72 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 1s6jA12 LYS 72 HD3 0.01 -0.17 -0.47 -0.04 1.68 1.01 1s6jA12 LYS 72 HE2 0.01 0.02 -0.11 -0.04 2.99 2.87 1s6jA12 LYS 72 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.87 1s6jA12 SER 73 H 0.01 -0.06 -0.52 -0.55 8.46 7.35 1s6jA12 SER 73 HA 0.01 0.28 0.84 -0.75 4.49 4.87 1s6jA12 SER 73 HB2 0.01 0.00 0.11 -0.04 3.95 4.04 1s6jA12 SER 73 HB3 0.01 0.18 0.01 -0.04 3.93 4.09 1s6jA12 GLY 74 H 0.01 0.06 -0.16 -0.55 8.43 7.80 1s6jA12 GLY 74 HA2 0.02 0.03 0.24 -0.51 4.01 3.79 1s6jA12 GLY 74 HA3 0.03 0.18 0.51 -0.51 4.01 4.22 1s6jA12 THR 75 H 0.02 0.03 -0.45 -0.55 8.28 7.33 1s6jA12 THR 75 HA 0.02 0.23 1.03 -0.75 4.39 4.92 1s6jA12 THR 75 HB 0.01 0.01 -0.13 -0.04 4.32 4.18 1s6jA12 THR 75 HG23 0.02 0.06 -0.23 -0.04 1.22 1.02 1s6jA12 ILE 76 H 0.02 0.54 0.21 -0.55 8.25 8.46 1s6jA12 ILE 76 HA 0.06 0.08 0.78 -0.75 4.18 4.34 1s6jA12 ILE 76 HB 0.04 0.05 -0.07 -0.04 1.89 1.87 1s6jA12 ILE 76 HG12 0.13 -0.08 -0.38 -0.04 1.49 1.12 1s6jA12 ILE 76 HG13 0.12 0.16 -0.03 -0.04 1.21 1.42 1s6jA12 ILE 76 HG23 -0.02 -0.03 0.02 -0.04 0.93 0.86 1s6jA12 ILE 76 HD13 0.03 0.00 -0.08 -0.04 0.88 0.79 1s6jA12 ASP 77 H 0.06 0.17 0.30 -0.55 8.40 8.38 1s6jA12 ASP 77 HA 0.10 0.27 1.00 -0.75 4.63 5.25 1s6jA12 ASP 77 HB2 -0.39 -0.03 0.17 -0.04 2.71 2.42 1s6jA12 ASP 77 HB3 -0.09 0.15 -0.02 -0.04 2.70 2.69 1s6jA12 TYR 78 H -1.42 0.27 0.14 -0.55 8.29 6.73 1s6jA12 TYR 78 HA 0.04 0.13 0.33 -0.75 4.56 4.30 1s6jA12 TYR 78 HB2 -0.16 0.02 -0.10 -0.04 3.06 2.78 1s6jA12 TYR 78 HB3 -0.42 0.07 0.04 -0.04 2.98 2.63 1s6jA12 TYR 78 HD2 -0.67 0.01 -0.08 -0.04 7.15 6.37 1s6jA12 TYR 78 HE2 -0.18 0.04 0.05 -0.04 6.85 6.72 1s6jA12 GLY 79 H 0.08 -0.06 -0.70 -0.55 8.43 7.19 1s6jA12 GLY 79 HA2 0.10 0.22 0.50 -0.51 4.01 4.31 1s6jA12 GLY 79 HA3 0.10 0.02 0.24 -0.51 4.01 3.86 1s6jA12 GLU 80 H 0.09 0.22 -0.02 -0.55 8.60 8.35 1s6jA12 GLU 80 HA 0.06 0.14 0.69 -0.75 4.29 4.43 1s6jA12 GLU 80 HB2 0.10 0.05 0.39 -0.04 2.09 2.59 1s6jA12 GLU 80 HB3 0.07 -0.00 0.17 -0.04 1.99 2.19 1s6jA12 GLU 80 HG2 0.04 0.01 0.09 -0.04 2.34 2.45 1s6jA12 GLU 80 HG3 0.05 -0.08 0.14 -0.04 2.34 2.41 1s6jA12 PHE 81 H 0.24 0.28 0.15 -0.55 8.34 8.45 1s6jA12 PHE 81 HA 0.05 0.10 0.37 -0.75 4.62 4.39 1s6jA12 PHE 81 HB2 0.11 -0.05 0.04 -0.04 3.15 3.22 1s6jA12 PHE 81 HB3 0.09 -0.06 0.01 -0.04 3.06 3.07 1s6jA12 PHE 81 HD2 0.07 -0.02 -0.01 -0.04 7.28 7.28 1s6jA12 PHE 81 HE2 0.05 -0.00 -0.03 -0.04 7.38 7.36 1s6jA12 PHE 81 HZ 0.04 -0.00 -0.03 -0.04 7.32 7.29 1s6jA12 ILE 82 H 0.06 0.07 -0.72 -0.55 8.25 7.10 1s6jA12 ILE 82 HA -0.32 0.04 0.36 -0.75 4.18 3.51 1s6jA12 ILE 82 HB -0.01 0.03 0.06 -0.04 1.89 1.93 1s6jA12 ILE 82 HG12 -0.05 -0.07 0.04 -0.04 1.49 1.37 1s6jA12 ILE 82 HG13 0.06 0.15 0.08 -0.04 1.21 1.45 1s6jA12 ILE 82 HG23 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1s6jA12 ILE 82 HD13 0.01 -0.04 0.07 -0.04 0.88 0.87 1s6jA12 ALA 83 H -0.02 0.18 -0.04 -0.55 8.40 7.98 1s6jA12 ALA 83 HA -0.03 0.02 0.41 -0.75 4.34 4.00 1s6jA12 ALA 83 HB3 0.01 -0.02 0.15 -0.04 1.41 1.50 1s6jA12 ALA 84 H -0.04 0.25 -0.83 -0.55 8.40 7.23 1s6jA12 ALA 84 HA 0.02 0.07 0.36 -0.75 4.34 4.04 1s6jA12 ALA 84 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 1s6jA12 THR 85 H -0.01 0.63 0.24 -0.55 8.28 8.59 1s6jA12 THR 85 HA -0.03 -0.04 0.48 -0.75 4.39 4.05 1s6jA12 THR 85 HB -0.09 0.19 -0.14 -0.04 4.32 4.23 1s6jA12 THR 85 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.04 1s6jA12 VAL 86 H -0.05 0.11 0.06 -0.55 8.24 7.81 1s6jA12 VAL 86 HA -0.12 -0.02 0.40 -0.75 4.13 3.63 1s6jA12 VAL 86 HB -0.19 0.15 0.25 -0.04 2.12 2.29 1s6jA12 VAL 86 HG13 -0.49 -0.01 -0.07 -0.04 0.97 0.36 1s6jA12 VAL 86 HG23 -0.09 -0.00 -0.08 -0.04 0.95 0.73 1s6jA12 HIS 87 H -0.10 0.42 0.35 -0.55 8.41 8.54 1s6jA12 HIS 87 HA -0.00 0.13 0.49 -0.75 4.63 4.50 1s6jA12 HIS 87 HB2 -0.01 0.09 0.16 -0.04 3.26 3.46 1s6jA12 HIS 87 HB3 -0.00 -0.01 0.09 -0.04 3.20 3.24 1s6jA12 HIS 87 HD2 -0.01 0.04 0.06 -0.04 6.97 7.02 1s6jA12 HIS 87 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67