============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 -5.755 -11.258 3.402 -99.200 -91.000 PHE 22 1.000 8.807 4.814 9.190 -99.200 -91.000 HIS 45 0.900 -9.415 3.625 5.814 -99.200 -91.000 HIS 67 0.900 3.849 2.388 -11.169 -99.200 -91.000 PHE 80 1.000 -8.588 9.236 -2.518 -99.200 -91.000 HIS 83 0.900 -18.604 3.795 2.489 -99.200 -91.000 HIS 84 0.900 -23.584 6.157 -1.965 -99.200 -91.000 HIS 85 0.900 -17.866 7.427 -8.073 -99.200 -91.000 HIS 86 0.900 -24.898 5.386 -10.057 -99.200 -91.000 HIS 87 0.900 -24.021 9.252 -10.411 -99.200 -91.000 HIS 88 0.900 -31.680 7.050 -5.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhjA5 MET 1 HA 0.01 -0.08 0.18 -0.75 4.52 3.87 1xhjA5 MET 1 HB2 0.01 0.06 -0.02 -0.04 2.15 2.16 1xhjA5 MET 1 HB3 0.01 -0.08 0.05 -0.04 2.03 1.97 1xhjA5 MET 1 HG2 0.01 -0.00 -0.05 -0.04 2.63 2.55 1xhjA5 MET 1 HG3 0.02 0.23 -0.03 -0.04 2.56 2.74 1xhjA5 MET 1 HE3 0.02 -0.00 -0.07 -0.04 2.10 2.01 1xhjA5 PRO 2 HA 0.00 -0.04 0.37 -0.51 4.44 4.27 1xhjA5 PRO 2 HB2 0.01 -0.01 -0.04 -0.04 2.28 2.19 1xhjA5 PRO 2 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1xhjA5 PRO 2 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1xhjA5 PRO 2 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1xhjA5 PRO 2 HD2 0.01 0.10 0.18 -0.04 3.68 3.92 1xhjA5 PRO 2 HD3 0.00 0.10 0.14 -0.04 3.65 3.85 1xhjA5 THR 3 H 0.00 0.01 0.16 -0.55 8.28 7.91 1xhjA5 THR 3 HA 0.00 -0.01 0.38 -0.75 4.39 4.01 1xhjA5 THR 3 HB 0.01 0.22 0.05 -0.04 4.32 4.56 1xhjA5 THR 3 HG23 0.00 -0.05 0.13 -0.04 1.22 1.26 1xhjA5 GLU 4 H 0.00 0.07 0.14 -0.55 8.60 8.27 1xhjA5 GLU 4 HA 0.01 0.33 0.81 -0.75 4.29 4.69 1xhjA5 GLU 4 HB2 0.00 -0.02 -0.04 -0.04 2.09 1.99 1xhjA5 GLU 4 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 1xhjA5 GLU 4 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.33 1xhjA5 GLU 4 HG3 0.00 -0.02 0.17 -0.04 2.34 2.45 1xhjA5 ASN 5 H 0.01 0.11 -0.05 -0.55 8.53 8.06 1xhjA5 ASN 5 HA 0.00 0.19 0.91 -0.75 4.76 5.11 1xhjA5 ASN 5 HB2 0.00 -0.07 0.10 -0.04 2.88 2.87 1xhjA5 ASN 5 HB3 0.01 0.05 -0.01 -0.04 2.79 2.80 1xhjA5 ASN 5 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.92 1xhjA5 ASN 5 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 1xhjA5 PRO 6 HA 0.04 0.06 0.44 -0.51 4.44 4.48 1xhjA5 PRO 6 HB2 0.02 0.09 0.16 -0.04 2.28 2.51 1xhjA5 PRO 6 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 1xhjA5 PRO 6 HG2 0.01 0.21 -0.01 -0.04 2.03 2.20 1xhjA5 PRO 6 HG3 0.01 -0.02 0.02 -0.04 2.03 2.01 1xhjA5 PRO 6 HD2 0.01 0.34 -0.13 -0.04 3.68 3.86 1xhjA5 PRO 6 HD3 0.01 -0.04 0.17 -0.04 3.65 3.76 1xhjA5 THR 7 H 0.04 0.51 -0.76 -0.55 8.28 7.53 1xhjA5 THR 7 HA 0.04 0.24 0.30 -0.75 4.39 4.21 1xhjA5 THR 7 HB 0.05 -0.10 0.12 -0.04 4.32 4.35 1xhjA5 THR 7 HG23 0.02 0.07 -0.21 -0.04 1.22 1.06 1xhjA5 MET 8 H 0.05 0.22 0.12 -0.55 8.47 8.31 1xhjA5 MET 8 HA 0.03 0.11 0.38 -0.75 4.52 4.28 1xhjA5 MET 8 HB2 0.06 -0.05 0.12 -0.04 2.15 2.24 1xhjA5 MET 8 HB3 0.03 0.01 -0.00 -0.04 2.03 2.02 1xhjA5 MET 8 HG2 0.02 0.06 0.07 -0.04 2.63 2.73 1xhjA5 MET 8 HG3 0.03 0.03 0.10 -0.04 2.56 2.68 1xhjA5 MET 8 HE3 0.01 0.02 -0.01 -0.04 2.10 2.09 1xhjA5 PHE 9 H 0.19 0.12 -0.18 -0.55 8.34 7.92 1xhjA5 PHE 9 HA 0.00 0.01 0.29 -0.75 4.62 4.16 1xhjA5 PHE 9 HB2 0.00 0.00 0.07 -0.04 3.15 3.19 1xhjA5 PHE 9 HB3 0.00 0.04 -0.02 -0.04 3.06 3.04 1xhjA5 PHE 9 HD2 0.00 -0.00 -0.19 -0.04 7.28 7.05 1xhjA5 PHE 9 HE2 0.01 0.05 -0.04 -0.04 7.38 7.35 1xhjA5 PHE 9 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1xhjA5 ASP 10 H 0.19 0.23 -0.55 -0.55 8.40 7.73 1xhjA5 ASP 10 HA 0.15 0.01 0.35 -0.75 4.63 4.39 1xhjA5 ASP 10 HB2 0.10 -0.00 0.09 -0.04 2.71 2.86 1xhjA5 ASP 10 HB3 0.06 0.15 -0.03 -0.04 2.70 2.84 1xhjA5 GLN 11 H 0.03 0.38 -0.07 -0.55 8.47 8.26 1xhjA5 GLN 11 HA -0.01 0.03 0.40 -0.75 4.36 4.03 1xhjA5 GLN 11 HB2 0.01 0.10 0.17 -0.04 2.15 2.38 1xhjA5 GLN 11 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 1xhjA5 GLN 11 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 1xhjA5 GLN 11 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 1xhjA5 GLN 11 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 1xhjA5 GLN 11 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63 1xhjA5 VAL 12 H -0.05 0.48 0.02 -0.55 8.24 8.14 1xhjA5 VAL 12 HA -0.06 0.00 0.35 -0.75 4.13 3.67 1xhjA5 VAL 12 HB -0.09 -0.02 0.01 -0.04 2.12 1.99 1xhjA5 VAL 12 HG13 -0.04 0.06 -0.05 -0.04 0.97 0.90 1xhjA5 VAL 12 HG23 -0.26 0.03 -0.07 -0.04 0.95 0.61 1xhjA5 ALA 13 H -0.26 0.55 -0.20 -0.55 8.40 7.94 1xhjA5 ALA 13 HA -0.23 -0.07 0.38 -0.75 4.34 3.67 1xhjA5 ALA 13 HB3 -0.36 0.01 0.13 -0.04 1.41 1.14 1xhjA5 GLU 14 H -0.06 0.62 -0.21 -0.55 8.60 8.41 1xhjA5 GLU 14 HA -0.02 -0.02 0.47 -0.75 4.29 3.96 1xhjA5 GLU 14 HB2 -0.00 0.10 0.17 -0.04 2.09 2.31 1xhjA5 GLU 14 HB3 -0.01 0.02 0.24 -0.04 1.99 2.19 1xhjA5 GLU 14 HG2 -0.01 -0.04 -0.12 -0.04 2.34 2.13 1xhjA5 GLU 14 HG3 0.00 -0.04 0.03 -0.04 2.34 2.30 1xhjA5 VAL 15 H -0.03 1.12 0.17 -0.55 8.24 8.95 1xhjA5 VAL 15 HA -0.02 -0.01 0.41 -0.75 4.13 3.76 1xhjA5 VAL 15 HB -0.03 -0.00 0.10 -0.04 2.12 2.15 1xhjA5 VAL 15 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 1xhjA5 VAL 15 HG23 -0.02 -0.00 -0.02 -0.04 0.95 0.87 1xhjA5 ILE 16 H -0.05 0.99 0.00 -0.55 8.25 8.64 1xhjA5 ILE 16 HA -0.01 -0.04 0.38 -0.75 4.18 3.75 1xhjA5 ILE 16 HB -0.07 0.12 0.18 -0.04 1.89 2.08 1xhjA5 ILE 16 HG12 -0.03 -0.08 -0.03 -0.04 1.49 1.31 1xhjA5 ILE 16 HG13 -0.05 0.02 0.08 -0.04 1.21 1.22 1xhjA5 ILE 16 HG23 -0.02 -0.04 -0.10 -0.04 0.93 0.73 1xhjA5 ILE 16 HD13 -0.10 -0.05 -0.23 -0.04 0.88 0.46 1xhjA5 GLU 17 H -0.03 0.58 -0.02 -0.55 8.60 8.58 1xhjA5 GLU 17 HA -0.01 -0.04 0.42 -0.75 4.29 3.91 1xhjA5 GLU 17 HB2 -0.02 0.18 0.22 -0.04 2.09 2.43 1xhjA5 GLU 17 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.94 1xhjA5 GLU 17 HG2 -0.01 -0.07 0.10 -0.04 2.34 2.31 1xhjA5 GLU 17 HG3 -0.03 -0.00 0.17 -0.04 2.34 2.44 1xhjA5 ARG 18 H -0.01 0.50 -0.40 -0.55 8.46 8.00 1xhjA5 ARG 18 HA 0.00 -0.01 0.48 -0.75 4.34 4.05 1xhjA5 ARG 18 HB2 -0.01 0.14 0.13 -0.04 1.90 2.13 1xhjA5 ARG 18 HB3 -0.01 0.05 0.21 -0.04 1.80 2.02 1xhjA5 ARG 18 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 1xhjA5 ARG 18 HG3 -0.00 -0.02 -0.06 -0.04 1.67 1.55 1xhjA5 ARG 18 HD2 0.00 -0.00 0.07 -0.04 3.22 3.24 1xhjA5 ARG 18 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 1xhjA5 LEU 19 H 0.01 0.84 0.14 -0.55 8.37 8.81 1xhjA5 LEU 19 HA 0.04 0.03 0.57 -0.75 4.35 4.23 1xhjA5 LEU 19 HB2 0.01 0.10 0.14 -0.04 1.64 1.85 1xhjA5 LEU 19 HB3 0.04 -0.03 0.01 -0.04 1.64 1.63 1xhjA5 LEU 19 HG 0.08 -0.10 0.14 -0.04 1.64 1.72 1xhjA5 LEU 19 HD13 -0.04 0.01 0.01 -0.04 0.93 0.86 1xhjA5 LEU 19 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1xhjA5 ARG 20 H 0.02 0.71 -0.15 -0.55 8.46 8.49 1xhjA5 ARG 20 HA 0.03 -0.11 0.41 -0.75 4.34 3.92 1xhjA5 ARG 20 HB2 0.01 0.00 0.10 -0.04 1.90 1.96 1xhjA5 ARG 20 HB3 0.01 0.29 0.17 -0.04 1.80 2.23 1xhjA5 ARG 20 HG2 0.01 -0.02 -0.28 -0.04 1.67 1.34 1xhjA5 ARG 20 HG3 0.01 -0.10 0.06 -0.04 1.67 1.60 1xhjA5 ARG 20 HD2 -0.00 0.07 0.04 -0.04 3.22 3.29 1xhjA5 ARG 20 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1xhjA5 PRO 21 HA 0.03 -0.01 0.34 -0.51 4.44 4.29 1xhjA5 PRO 21 HB2 0.08 0.01 -0.03 -0.04 2.28 2.30 1xhjA5 PRO 21 HB3 0.04 -0.02 0.10 -0.04 2.02 2.10 1xhjA5 PRO 21 HG2 0.05 0.15 0.09 -0.04 2.03 2.28 1xhjA5 PRO 21 HG3 0.03 -0.00 0.11 -0.04 2.03 2.12 1xhjA5 PRO 21 HD2 0.04 0.12 -0.57 -0.04 3.68 3.22 1xhjA5 PRO 21 HD3 0.02 0.10 0.10 -0.04 3.65 3.83 1xhjA5 PHE 22 H 0.18 0.58 -0.33 -0.55 8.34 8.22 1xhjA5 PHE 22 HA -0.00 0.05 0.56 -0.75 4.62 4.48 1xhjA5 PHE 22 HB2 -0.00 -0.00 0.13 -0.04 3.15 3.23 1xhjA5 PHE 22 HB3 -0.00 0.05 0.15 -0.04 3.06 3.21 1xhjA5 PHE 22 HD2 -0.00 0.00 -0.04 -0.04 7.28 7.20 1xhjA5 PHE 22 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 1xhjA5 PHE 22 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1xhjA5 LEU 23 H 0.13 0.43 0.08 -0.55 8.37 8.46 1xhjA5 LEU 23 HA -0.06 -0.07 0.45 -0.75 4.35 3.91 1xhjA5 LEU 23 HB2 0.03 0.13 0.21 -0.04 1.64 1.97 1xhjA5 LEU 23 HB3 0.01 -0.13 0.06 -0.04 1.64 1.55 1xhjA5 LEU 23 HG 0.13 0.13 -0.03 -0.04 1.64 1.83 1xhjA5 LEU 23 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1xhjA5 LEU 23 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.90 1xhjA5 LEU 24 H -0.00 0.89 -0.04 -0.55 8.37 8.67 1xhjA5 LEU 24 HA -0.02 -0.11 0.24 -0.75 4.35 3.71 1xhjA5 LEU 24 HB2 0.00 -0.03 -0.09 -0.04 1.64 1.48 1xhjA5 LEU 24 HB3 -0.01 0.06 0.01 -0.04 1.64 1.65 1xhjA5 LEU 24 HG -0.02 0.05 -0.39 -0.04 1.64 1.24 1xhjA5 LEU 24 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.74 1xhjA5 LEU 24 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.75 1xhjA5 ARG 25 H -0.07 0.36 -0.21 -0.55 8.46 7.99 1xhjA5 ARG 25 HA -0.06 -0.01 0.32 -0.75 4.34 3.84 1xhjA5 ARG 25 HB2 -0.15 0.12 0.15 -0.04 1.90 1.98 1xhjA5 ARG 25 HB3 -0.10 -0.07 0.02 -0.04 1.80 1.62 1xhjA5 ARG 25 HG2 -0.03 -0.07 0.05 -0.04 1.67 1.58 1xhjA5 ARG 25 HG3 -0.02 0.16 0.14 -0.04 1.67 1.91 1xhjA5 ARG 25 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 1xhjA5 ARG 25 HD3 0.02 0.03 0.04 -0.04 3.22 3.26 1xhjA5 ASP 26 H -0.23 0.29 -0.45 -0.55 8.40 7.47 1xhjA5 ASP 26 HA -0.15 0.11 0.82 -0.75 4.63 4.65 1xhjA5 ASP 26 HB2 -0.53 0.02 0.03 -0.04 2.71 2.19 1xhjA5 ASP 26 HB3 -0.29 -0.09 0.11 -0.04 2.70 2.39 1xhjA5 GLY 27 H -0.12 0.36 0.22 -0.55 8.43 8.35 1xhjA5 GLY 27 HA2 -0.04 0.03 0.74 -0.51 4.01 4.24 1xhjA5 GLY 27 HA3 -0.03 -0.14 0.34 -0.51 4.01 3.67 1xhjA5 GLY 28 H -0.02 0.22 -0.04 -0.55 8.43 8.04 1xhjA5 GLY 28 HA2 -0.00 0.21 0.32 -0.51 4.01 4.02 1xhjA5 GLY 28 HA3 0.02 -0.09 0.38 -0.51 4.01 3.80 1xhjA5 ASP 29 H 0.06 0.39 0.11 -0.55 8.40 8.41 1xhjA5 ASP 29 HA 0.03 0.15 0.88 -0.75 4.63 4.93 1xhjA5 ASP 29 HB2 0.09 0.11 0.21 -0.04 2.71 3.08 1xhjA5 ASP 29 HB3 0.02 0.05 -0.04 -0.04 2.70 2.68 1xhjA5 CYS 30 H 0.03 0.21 0.16 -0.55 8.50 8.35 1xhjA5 CYS 30 HA 0.06 0.26 0.92 -0.75 4.58 5.07 1xhjA5 CYS 30 HB2 0.02 -0.02 -0.16 -0.04 2.97 2.76 1xhjA5 CYS 30 HB3 0.01 0.02 -0.04 -0.04 2.97 2.92 1xhjA5 THR 31 H 0.04 0.29 0.17 -0.55 8.28 8.23 1xhjA5 THR 31 HA -0.01 0.08 0.70 -0.75 4.39 4.41 1xhjA5 THR 31 HB 0.08 0.03 -0.01 -0.04 4.32 4.38 1xhjA5 THR 31 HG23 0.02 -0.00 -0.18 -0.04 1.22 1.02 1xhjA5 LEU 32 H -0.05 0.16 0.07 -0.55 8.37 8.00 1xhjA5 LEU 32 HA -0.01 0.14 0.63 -0.75 4.35 4.36 1xhjA5 LEU 32 HB2 -0.06 0.00 0.03 -0.04 1.64 1.57 1xhjA5 LEU 32 HB3 -0.12 0.00 0.08 -0.04 1.64 1.56 1xhjA5 LEU 32 HG 0.00 0.09 -0.09 -0.04 1.64 1.59 1xhjA5 LEU 32 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1xhjA5 LEU 32 HD23 0.01 -0.03 -0.42 -0.04 0.89 0.41 1xhjA5 VAL 33 H 0.02 0.41 0.11 -0.55 8.24 8.22 1xhjA5 VAL 33 HA 0.06 0.15 0.58 -0.75 4.13 4.17 1xhjA5 VAL 33 HB 0.02 -0.06 -0.07 -0.04 2.12 1.97 1xhjA5 VAL 33 HG13 0.04 0.00 -0.03 -0.04 0.97 0.94 1xhjA5 VAL 33 HG23 0.03 0.02 -0.23 -0.04 0.95 0.73 1xhjA5 ASP 34 H 0.03 0.24 0.06 -0.55 8.40 8.18 1xhjA5 ASP 34 HA 0.08 0.09 0.52 -0.75 4.63 4.56 1xhjA5 ASP 34 HB2 0.04 0.16 -0.19 -0.04 2.71 2.67 1xhjA5 ASP 34 HB3 0.03 -0.08 0.04 -0.04 2.70 2.65 1xhjA5 VAL 35 H 0.08 0.18 0.08 -0.55 8.24 8.04 1xhjA5 VAL 35 HA 0.02 0.12 0.76 -0.75 4.13 4.27 1xhjA5 VAL 35 HB 0.05 -0.01 0.01 -0.04 2.12 2.12 1xhjA5 VAL 35 HG13 0.09 -0.02 0.07 -0.04 0.97 1.08 1xhjA5 VAL 35 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 1xhjA5 GLU 36 H 0.01 0.25 0.08 -0.55 8.60 8.40 1xhjA5 GLU 36 HA 0.02 0.19 0.70 -0.75 4.29 4.44 1xhjA5 GLU 36 HB2 0.01 0.13 -0.49 -0.04 2.09 1.69 1xhjA5 GLU 36 HB3 0.01 -0.20 0.01 -0.04 1.99 1.77 1xhjA5 GLU 36 HG2 0.01 0.04 0.00 -0.04 2.34 2.36 1xhjA5 GLU 36 HG3 0.02 -0.04 -0.64 -0.04 2.34 1.64 1xhjA5 ASP 37 H 0.00 0.16 0.10 -0.55 8.40 8.12 1xhjA5 ASP 37 HA 0.00 0.12 0.36 -0.75 4.63 4.35 1xhjA5 ASP 37 HB2 -0.00 -0.13 0.16 -0.04 2.71 2.70 1xhjA5 ASP 37 HB3 -0.01 0.11 0.02 -0.04 2.70 2.78 1xhjA5 GLY 38 H -0.01 -0.15 -0.07 -0.55 8.43 7.66 1xhjA5 GLY 38 HA2 -0.02 0.32 0.81 -0.51 4.01 4.62 1xhjA5 GLY 38 HA3 -0.03 -0.02 0.28 -0.51 4.01 3.74 1xhjA5 ILE 39 H -0.01 -0.14 -0.03 -0.55 8.25 7.52 1xhjA5 ILE 39 HA -0.00 0.46 0.63 -0.75 4.18 4.52 1xhjA5 ILE 39 HB 0.00 -0.05 0.18 -0.04 1.89 1.98 1xhjA5 ILE 39 HG12 -0.00 0.08 0.02 -0.04 1.49 1.55 1xhjA5 ILE 39 HG13 -0.01 -0.11 -0.06 -0.04 1.21 0.99 1xhjA5 ILE 39 HG23 0.00 0.04 0.03 -0.04 0.93 0.96 1xhjA5 ILE 39 HD13 -0.00 -0.04 0.06 -0.04 0.88 0.85 1xhjA5 VAL 40 H 0.00 0.42 -0.42 -0.55 8.24 7.70 1xhjA5 VAL 40 HA 0.01 0.16 0.70 -0.75 4.13 4.24 1xhjA5 VAL 40 HB 0.01 0.03 0.06 -0.04 2.12 2.17 1xhjA5 VAL 40 HG13 0.00 0.02 -0.17 -0.04 0.97 0.77 1xhjA5 VAL 40 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 1xhjA5 LYS 41 H 0.01 0.39 0.35 -0.55 8.42 8.62 1xhjA5 LYS 41 HA -0.01 0.19 0.82 -0.75 4.32 4.57 1xhjA5 LYS 41 HB2 0.02 -0.13 0.14 -0.04 1.87 1.86 1xhjA5 LYS 41 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 1xhjA5 LYS 41 HG2 0.00 0.02 -0.08 -0.04 1.46 1.36 1xhjA5 LYS 41 HG3 0.01 0.07 0.02 -0.04 1.46 1.52 1xhjA5 LYS 41 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 1xhjA5 LYS 41 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 1xhjA5 LYS 41 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1xhjA5 LYS 41 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 1xhjA5 LEU 42 H -0.03 0.55 0.48 -0.55 8.37 8.82 1xhjA5 LEU 42 HA -0.00 0.12 0.95 -0.75 4.35 4.66 1xhjA5 LEU 42 HB2 -0.03 0.09 0.10 -0.04 1.64 1.75 1xhjA5 LEU 42 HB3 -0.02 -0.07 -0.01 -0.04 1.64 1.50 1xhjA5 LEU 42 HG -0.01 0.13 -0.38 -0.04 1.64 1.34 1xhjA5 LEU 42 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.74 1xhjA5 LEU 42 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 1xhjA5 GLN 43 H 0.01 0.21 0.18 -0.55 8.47 8.32 1xhjA5 GLN 43 HA -0.05 0.34 0.78 -0.75 4.36 4.67 1xhjA5 GLN 43 HB2 0.02 -0.03 -0.24 -0.04 2.15 1.86 1xhjA5 GLN 43 HB3 0.09 -0.03 0.05 -0.04 2.02 2.09 1xhjA5 GLN 43 HG2 -0.00 0.10 -0.31 -0.04 2.40 2.15 1xhjA5 GLN 43 HG3 -0.03 0.11 -0.28 -0.04 2.39 2.15 1xhjA5 GLN 43 HE21 0.13 -0.03 -0.13 -0.04 6.97 6.90 1xhjA5 GLN 43 HE22 0.14 -0.01 -0.10 -0.04 7.69 7.67 1xhjA5 LEU 44 H -0.04 0.42 0.17 -0.55 8.37 8.37 1xhjA5 LEU 44 HA 0.06 0.22 0.71 -0.75 4.35 4.59 1xhjA5 LEU 44 HB2 0.02 0.06 0.05 -0.04 1.64 1.73 1xhjA5 LEU 44 HB3 0.08 -0.13 -0.02 -0.04 1.64 1.53 1xhjA5 LEU 44 HG 0.05 0.02 -0.03 -0.04 1.64 1.64 1xhjA5 LEU 44 HD13 0.02 0.00 -0.14 -0.04 0.93 0.76 1xhjA5 LEU 44 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 1xhjA5 HIS 45 H 0.10 0.24 0.11 -0.55 8.41 8.32 1xhjA5 HIS 45 HA 0.03 -0.04 0.64 -0.75 4.63 4.50 1xhjA5 HIS 45 HB2 0.01 0.15 -0.09 -0.04 3.26 3.29 1xhjA5 HIS 45 HB3 0.01 -0.03 0.14 -0.04 3.20 3.27 1xhjA5 HIS 45 HD2 0.01 -0.09 0.03 -0.04 6.97 6.88 1xhjA5 HIS 45 HE1 0.02 0.03 -0.06 -0.04 7.75 7.69 1xhjA5 GLY 46 H 0.00 0.11 0.11 -0.55 8.43 8.10 1xhjA5 GLY 46 HA2 0.03 0.28 0.77 -0.51 4.01 4.58 1xhjA5 GLY 46 HA3 0.00 0.01 0.35 -0.51 4.01 3.87 1xhjA5 ALA 47 H 0.04 0.00 -0.14 -0.55 8.40 7.75 1xhjA5 ALA 47 HA 0.03 0.01 0.29 -0.75 4.34 3.92 1xhjA5 ALA 47 HB3 0.03 0.08 -0.04 -0.04 1.41 1.44 1xhjA5 CYS 48 H -0.03 -0.12 -0.59 -0.55 8.50 7.22 1xhjA5 CYS 48 HA -0.03 0.26 0.67 -0.75 4.58 4.73 1xhjA5 CYS 48 HB2 -0.02 0.26 -0.15 -0.04 2.97 3.01 1xhjA5 CYS 48 HB3 -0.04 -0.12 0.07 -0.04 2.97 2.84 1xhjA5 GLY 49 H -0.06 0.14 -0.13 -0.55 8.43 7.83 1xhjA5 GLY 49 HA2 -0.15 0.02 0.41 -0.51 4.01 3.79 1xhjA5 GLY 49 HA3 -0.12 0.03 0.36 -0.51 4.01 3.77 1xhjA5 THR 50 H -0.09 0.43 0.43 -0.55 8.28 8.50 1xhjA5 THR 50 HA -0.07 0.19 0.80 -0.75 4.39 4.55 1xhjA5 THR 50 HB -0.04 0.03 -0.01 -0.04 4.32 4.26 1xhjA5 THR 50 HG23 -0.04 0.03 -0.43 -0.04 1.22 0.73 1xhjA5 CYS 51 H -0.07 0.14 0.16 -0.55 8.50 8.18 1xhjA5 CYS 51 HA -0.07 0.17 0.55 -0.75 4.58 4.47 1xhjA5 CYS 51 HB2 -0.04 0.02 0.15 -0.04 2.97 3.06 1xhjA5 CYS 51 HB3 -0.04 0.11 -0.21 -0.04 2.97 2.78 1xhjA5 PRO 52 HA -0.05 0.00 0.47 -0.51 4.44 4.35 1xhjA5 PRO 52 HB2 -0.07 -0.01 0.10 -0.04 2.28 2.26 1xhjA5 PRO 52 HB3 -0.07 0.02 0.13 -0.04 2.02 2.06 1xhjA5 PRO 52 HG2 -0.20 0.10 0.05 -0.04 2.03 1.93 1xhjA5 PRO 52 HG3 -0.19 -0.01 0.04 -0.04 2.03 1.84 1xhjA5 PRO 52 HD2 -0.13 0.25 -0.08 -0.04 3.68 3.67 1xhjA5 PRO 52 HD3 -0.11 0.02 0.32 -0.04 3.65 3.84 1xhjA5 SER 53 H -0.03 0.13 0.38 -0.55 8.46 8.39 1xhjA5 SER 53 HA -0.02 0.21 0.81 -0.75 4.49 4.74 1xhjA5 SER 53 HB2 -0.02 0.16 0.17 -0.04 3.95 4.22 1xhjA5 SER 53 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.98 1xhjA5 SER 54 H -0.02 0.02 0.19 -0.55 8.46 8.10 1xhjA5 SER 54 HA -0.01 0.20 0.72 -0.75 4.49 4.64 1xhjA5 SER 54 HB2 -0.02 0.02 0.15 -0.04 3.95 4.06 1xhjA5 SER 54 HB3 -0.02 0.07 0.07 -0.04 3.93 4.01 1xhjA5 THR 55 H -0.02 0.01 -0.06 -0.55 8.28 7.66 1xhjA5 THR 55 HA 0.01 0.13 0.37 -0.75 4.39 4.13 1xhjA5 THR 55 HB 0.00 0.08 -0.05 -0.04 4.32 4.30 1xhjA5 THR 55 HG23 0.07 0.01 -0.01 -0.04 1.22 1.24 1xhjA5 ILE 56 H -0.00 0.10 -0.68 -0.55 8.25 7.12 1xhjA5 ILE 56 HA 0.03 0.06 0.31 -0.75 4.18 3.82 1xhjA5 ILE 56 HB -0.00 0.07 0.04 -0.04 1.89 1.96 1xhjA5 ILE 56 HG12 0.00 -0.03 0.01 -0.04 1.49 1.42 1xhjA5 ILE 56 HG13 -0.01 -0.04 -0.07 -0.04 1.21 1.05 1xhjA5 ILE 56 HG23 0.01 0.01 -0.09 -0.04 0.93 0.81 1xhjA5 ILE 56 HD13 -0.01 0.04 0.09 -0.04 0.88 0.95 1xhjA5 THR 57 H -0.00 0.22 -0.16 -0.55 8.28 7.78 1xhjA5 THR 57 HA -0.00 0.06 0.37 -0.75 4.39 4.06 1xhjA5 THR 57 HB -0.01 0.07 0.11 -0.04 4.32 4.46 1xhjA5 THR 57 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.14 1xhjA5 LEU 58 H -0.00 0.49 -0.16 -0.55 8.37 8.15 1xhjA5 LEU 58 HA -0.00 0.06 0.37 -0.75 4.35 4.02 1xhjA5 LEU 58 HB2 -0.00 0.05 0.13 -0.04 1.64 1.78 1xhjA5 LEU 58 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.52 1xhjA5 LEU 58 HG -0.02 0.08 -0.02 -0.04 1.64 1.64 1xhjA5 LEU 58 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1xhjA5 LEU 58 HD23 -0.01 0.05 -0.01 -0.04 0.89 0.88 1xhjA5 LYS 59 H 0.01 0.77 -0.04 -0.55 8.42 8.61 1xhjA5 LYS 59 HA 0.00 -0.05 0.35 -0.75 4.32 3.87 1xhjA5 LYS 59 HB2 0.05 0.05 0.13 -0.04 1.87 2.06 1xhjA5 LYS 59 HB3 0.03 0.07 0.16 -0.04 1.79 2.01 1xhjA5 LYS 59 HG2 -0.01 -0.02 -0.18 -0.04 1.46 1.20 1xhjA5 LYS 59 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.37 1xhjA5 LYS 59 HD2 -0.05 0.07 -0.01 -0.04 1.69 1.66 1xhjA5 LYS 59 HD3 0.14 -0.03 -0.04 -0.04 1.68 1.70 1xhjA5 LYS 59 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1xhjA5 LYS 59 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 1xhjA5 ALA 60 H -0.00 0.58 -0.15 -0.55 8.40 8.28 1xhjA5 ALA 60 HA -0.04 -0.04 0.38 -0.75 4.34 3.89 1xhjA5 ALA 60 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1xhjA5 GLY 61 H -0.01 0.37 -0.56 -0.55 8.43 7.67 1xhjA5 GLY 61 HA2 -0.02 -0.01 0.44 -0.51 4.01 3.91 1xhjA5 GLY 61 HA3 -0.01 0.05 0.34 -0.51 4.01 3.88 1xhjA5 ILE 62 H -0.01 0.66 0.04 -0.55 8.25 8.38 1xhjA5 ILE 62 HA -0.00 0.03 0.41 -0.75 4.18 3.86 1xhjA5 ILE 62 HB -0.01 -0.00 0.03 -0.04 1.89 1.87 1xhjA5 ILE 62 HG12 0.00 -0.01 0.01 -0.04 1.49 1.45 1xhjA5 ILE 62 HG13 -0.01 0.14 0.08 -0.04 1.21 1.38 1xhjA5 ILE 62 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.85 1xhjA5 ILE 62 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.69 1xhjA5 GLU 63 H -0.05 0.64 -0.02 -0.55 8.60 8.62 1xhjA5 GLU 63 HA -0.07 -0.02 0.31 -0.75 4.29 3.75 1xhjA5 GLU 63 HB2 -0.08 0.03 0.07 -0.04 2.09 2.07 1xhjA5 GLU 63 HB3 -0.14 0.07 0.12 -0.04 1.99 2.00 1xhjA5 GLU 63 HG2 -0.48 0.02 -0.20 -0.04 2.34 1.64 1xhjA5 GLU 63 HG3 -0.17 -0.06 -0.02 -0.04 2.34 2.05 1xhjA5 ARG 64 H -0.13 0.50 -0.20 -0.55 8.46 8.08 1xhjA5 ARG 64 HA -0.24 -0.04 0.38 -0.75 4.34 3.68 1xhjA5 ARG 64 HB2 -0.07 0.24 0.18 -0.04 1.90 2.21 1xhjA5 ARG 64 HB3 -0.04 -0.03 -0.02 -0.04 1.80 1.67 1xhjA5 ARG 64 HG2 -0.05 -0.01 0.04 -0.04 1.67 1.61 1xhjA5 ARG 64 HG3 -0.07 -0.05 0.06 -0.04 1.67 1.56 1xhjA5 ARG 64 HD2 -0.23 -0.12 -0.04 -0.04 3.22 2.78 1xhjA5 ARG 64 HD3 -0.10 0.29 0.13 -0.04 3.22 3.50 1xhjA5 ALA 65 H -0.04 0.41 -0.39 -0.55 8.40 7.83 1xhjA5 ALA 65 HA 0.01 -0.02 0.39 -0.75 4.34 3.96 1xhjA5 ALA 65 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 1xhjA5 LEU 66 H 0.02 0.75 -0.02 -0.55 8.37 8.57 1xhjA5 LEU 66 HA 0.05 0.01 0.34 -0.75 4.35 4.00 1xhjA5 LEU 66 HB2 0.11 0.15 0.15 -0.04 1.64 2.01 1xhjA5 LEU 66 HB3 0.14 -0.03 -0.07 -0.04 1.64 1.64 1xhjA5 LEU 66 HG 0.04 -0.00 -0.01 -0.04 1.64 1.62 1xhjA5 LEU 66 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 1xhjA5 LEU 66 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.79 1xhjA5 HIS 67 H 0.22 0.54 -0.13 -0.55 8.41 8.50 1xhjA5 HIS 67 HA -0.00 -0.00 0.28 -0.75 4.63 4.16 1xhjA5 HIS 67 HB2 0.00 0.14 0.16 -0.04 3.26 3.53 1xhjA5 HIS 67 HB3 -0.00 -0.06 -0.01 -0.04 3.20 3.09 1xhjA5 HIS 67 HD2 -0.00 -0.05 -0.00 -0.04 6.97 6.87 1xhjA5 HIS 67 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.64 1xhjA5 GLU 68 H 0.10 0.65 -0.08 -0.55 8.60 8.72 1xhjA5 GLU 68 HA 0.05 -0.02 0.45 -0.75 4.29 4.01 1xhjA5 GLU 68 HB2 0.03 -0.07 0.11 -0.04 2.09 2.13 1xhjA5 GLU 68 HB3 0.03 0.12 0.13 -0.04 1.99 2.23 1xhjA5 GLU 68 HG2 0.02 0.04 -0.19 -0.04 2.34 2.17 1xhjA5 GLU 68 HG3 0.02 -0.04 0.11 -0.04 2.34 2.39 1xhjA5 GLU 69 H 0.05 0.37 -0.50 -0.55 8.60 7.97 1xhjA5 GLU 69 HA 0.02 0.01 0.60 -0.75 4.29 4.17 1xhjA5 GLU 69 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 1xhjA5 GLU 69 HB3 0.02 -0.11 0.09 -0.04 1.99 1.94 1xhjA5 GLU 69 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 1xhjA5 GLU 69 HG3 0.02 -0.12 -0.08 -0.04 2.34 2.11 1xhjA5 VAL 70 H 0.03 0.30 -0.50 -0.55 8.24 7.52 1xhjA5 VAL 70 HA 0.00 0.07 0.52 -0.75 4.13 3.97 1xhjA5 VAL 70 HB 0.01 0.02 -0.25 -0.04 2.12 1.86 1xhjA5 VAL 70 HG13 -0.00 -0.03 -0.02 -0.04 0.97 0.87 1xhjA5 VAL 70 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.90 1xhjA5 PRO 71 HA -0.01 -0.06 0.45 -0.51 4.44 4.31 1xhjA5 PRO 71 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.25 1xhjA5 PRO 71 HB3 0.01 -0.03 0.12 -0.04 2.02 2.07 1xhjA5 PRO 71 HG2 0.00 -0.03 0.07 -0.04 2.03 2.03 1xhjA5 PRO 71 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 1xhjA5 PRO 71 HD2 0.01 0.10 -0.15 -0.04 3.68 3.59 1xhjA5 PRO 71 HD3 0.02 0.20 -0.07 -0.04 3.65 3.75 1xhjA5 GLY 72 H -0.06 -0.03 0.30 -0.55 8.43 8.09 1xhjA5 GLY 72 HA2 -0.04 -0.02 0.32 -0.51 4.01 3.76 1xhjA5 GLY 72 HA3 -0.03 0.19 0.89 -0.51 4.01 4.56 1xhjA5 VAL 73 H -0.13 -0.11 0.22 -0.55 8.24 7.67 1xhjA5 VAL 73 HA -0.09 0.05 0.45 -0.75 4.13 3.78 1xhjA5 VAL 73 HB -0.26 -0.09 -0.01 -0.04 2.12 1.72 1xhjA5 VAL 73 HG13 -0.17 0.07 0.01 -0.04 0.97 0.83 1xhjA5 VAL 73 HG23 -0.69 -0.01 -0.01 -0.04 0.95 0.20 1xhjA5 ILE 74 H -0.07 0.03 0.09 -0.55 8.25 7.76 1xhjA5 ILE 74 HA -0.04 0.23 0.82 -0.75 4.18 4.43 1xhjA5 ILE 74 HB -0.02 -0.06 0.02 -0.04 1.89 1.79 1xhjA5 ILE 74 HG12 -0.03 -0.09 0.06 -0.04 1.49 1.39 1xhjA5 ILE 74 HG13 -0.02 -0.06 -0.00 -0.04 1.21 1.08 1xhjA5 ILE 74 HG23 -0.02 0.01 -0.02 -0.04 0.93 0.87 1xhjA5 ILE 74 HD13 -0.03 0.06 -0.21 -0.04 0.88 0.66 1xhjA5 GLU 75 H -0.03 0.08 -0.11 -0.55 8.60 7.99 1xhjA5 GLU 75 HA -0.00 0.08 0.50 -0.75 4.29 4.11 1xhjA5 GLU 75 HB2 -0.00 0.09 -0.33 -0.04 2.09 1.80 1xhjA5 GLU 75 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 1xhjA5 GLU 75 HG2 0.01 0.13 -0.11 -0.04 2.34 2.33 1xhjA5 GLU 75 HG3 0.01 0.03 0.07 -0.04 2.34 2.42 1xhjA5 VAL 76 H 0.04 0.11 0.08 -0.55 8.24 7.92 1xhjA5 VAL 76 HA 0.01 0.18 0.73 -0.75 4.13 4.30 1xhjA5 VAL 76 HB 0.08 0.03 0.09 -0.04 2.12 2.28 1xhjA5 VAL 76 HG13 0.19 -0.01 -0.05 -0.04 0.97 1.06 1xhjA5 VAL 76 HG23 0.03 0.05 -0.01 -0.04 0.95 0.99 1xhjA5 GLU 77 H 0.00 0.53 0.21 -0.55 8.60 8.79 1xhjA5 GLU 77 HA -0.03 0.10 0.75 -0.75 4.29 4.35 1xhjA5 GLU 77 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.04 1xhjA5 GLU 77 HB3 -0.03 -0.01 0.01 -0.04 1.99 1.91 1xhjA5 GLU 77 HG2 -0.00 0.19 -0.42 -0.04 2.34 2.06 1xhjA5 GLU 77 HG3 -0.00 0.02 -0.59 -0.04 2.34 1.73 1xhjA5 GLN 78 H -0.09 0.21 0.01 -0.55 8.47 8.05 1xhjA5 GLN 78 HA -0.10 0.19 0.92 -0.75 4.36 4.62 1xhjA5 GLN 78 HB2 -0.06 -0.01 -0.11 -0.04 2.15 1.92 1xhjA5 GLN 78 HB3 -0.13 -0.01 0.15 -0.04 2.02 1.99 1xhjA5 GLN 78 HG2 -0.10 0.07 -0.19 -0.04 2.40 2.15 1xhjA5 GLN 78 HG3 -0.04 -0.01 -0.09 -0.04 2.39 2.20 1xhjA5 GLN 78 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 1xhjA5 GLN 78 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.57 1xhjA5 VAL 79 H -0.15 0.43 0.15 -0.55 8.24 8.12 1xhjA5 VAL 79 HA -0.56 0.08 0.66 -0.75 4.13 3.56 1xhjA5 VAL 79 HB -0.15 -0.07 0.19 -0.04 2.12 2.05 1xhjA5 VAL 79 HG13 -0.10 -0.01 -0.01 -0.04 0.97 0.82 1xhjA5 VAL 79 HG23 -0.07 0.15 0.04 -0.04 0.95 1.03 1xhjA5 PHE 80 H -0.30 0.09 0.19 -0.55 8.34 7.77 1xhjA5 PHE 80 HA -0.12 0.14 0.75 -0.75 4.62 4.64 1xhjA5 PHE 80 HB2 -0.11 -0.02 0.11 -0.04 3.15 3.09 1xhjA5 PHE 80 HB3 -0.13 -0.09 0.18 -0.04 3.06 2.98 1xhjA5 PHE 80 HD2 -0.08 -0.02 0.00 -0.04 7.28 7.14 1xhjA5 PHE 80 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.27 1xhjA5 PHE 80 HZ -0.04 0.03 -0.02 -0.04 7.32 7.25 1xhjA5 LEU 81 H -0.07 0.06 0.14 -0.55 8.37 7.96 1xhjA5 LEU 81 HA -0.16 0.18 0.37 -0.75 4.35 3.98 1xhjA5 LEU 81 HB2 -0.19 0.05 0.15 -0.04 1.64 1.60 1xhjA5 LEU 81 HB3 -0.80 0.04 0.18 -0.04 1.64 1.02 1xhjA5 LEU 81 HG -0.15 -0.07 0.03 -0.04 1.64 1.42 1xhjA5 LEU 81 HD13 -0.10 -0.03 0.02 -0.04 0.93 0.77 1xhjA5 LEU 81 HD23 -0.16 0.01 -0.25 -0.04 0.89 0.45 1xhjA5 GLU 82 H -0.00 -0.16 -0.92 -0.55 8.60 6.98 1xhjA5 GLU 82 HA -0.22 0.03 0.38 -0.75 4.29 3.72 1xhjA5 GLU 82 HB2 0.02 -0.02 0.01 -0.04 2.09 2.07 1xhjA5 GLU 82 HB3 -0.01 -0.02 -0.07 -0.04 1.99 1.85 1xhjA5 GLU 82 HG2 -0.04 -0.11 -0.02 -0.04 2.34 2.13 1xhjA5 GLU 82 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.31 1xhjA5 HIS 83 H -0.11 0.09 0.17 -0.55 8.41 8.01 1xhjA5 HIS 83 HA 0.05 0.18 0.72 -0.75 4.63 4.83 1xhjA5 HIS 83 HB2 0.06 -0.02 0.17 -0.04 3.26 3.42 1xhjA5 HIS 83 HB3 0.06 0.11 -0.08 -0.04 3.20 3.24 1xhjA5 HIS 83 HD2 0.06 0.01 -0.02 -0.04 6.97 6.98 1xhjA5 HIS 83 HE1 0.04 -0.00 -0.02 -0.04 7.75 7.72 1xhjA5 HIS 84 H 0.28 0.02 -0.04 -0.55 8.41 8.12 1xhjA5 HIS 84 HA 0.12 0.17 0.77 -0.75 4.63 4.94 1xhjA5 HIS 84 HB2 0.17 0.02 -0.12 -0.04 3.26 3.29 1xhjA5 HIS 84 HB3 0.15 -0.03 0.18 -0.04 3.20 3.46 1xhjA5 HIS 84 HD2 -0.00 -0.02 0.00 -0.04 6.97 6.91 1xhjA5 HIS 84 HE1 0.03 0.17 -0.06 -0.04 7.75 7.85 1xhjA5 HIS 85 H 0.10 0.11 -0.14 -0.55 8.41 7.93 1xhjA5 HIS 85 HA 0.03 0.19 0.59 -0.75 4.63 4.70 1xhjA5 HIS 85 HB2 0.02 0.00 0.00 -0.04 3.26 3.25 1xhjA5 HIS 85 HB3 0.00 0.02 0.10 -0.04 3.20 3.28 1xhjA5 HIS 85 HD2 0.01 0.02 0.02 -0.04 6.97 6.98 1xhjA5 HIS 85 HE1 -0.04 0.03 0.02 -0.04 7.75 7.72 1xhjA5 HIS 86 H -0.67 0.07 0.09 -0.55 8.41 7.35 1xhjA5 HIS 86 HA -0.57 0.03 0.32 -0.75 4.63 3.65 1xhjA5 HIS 86 HB2 -0.13 0.00 -0.09 -0.04 3.26 3.00 1xhjA5 HIS 86 HB3 -0.11 0.15 -0.06 -0.04 3.20 3.13 1xhjA5 HIS 86 HD2 0.06 0.02 0.03 -0.04 6.97 7.03 1xhjA5 HIS 86 HE1 0.13 0.13 0.05 -0.04 7.75 8.02 1xhjA5 HIS 87 H 0.17 -0.00 0.09 -0.55 8.41 8.13 1xhjA5 HIS 87 HA 0.07 0.20 0.62 -0.75 4.63 4.76 1xhjA5 HIS 87 HB2 -0.11 -0.09 0.08 -0.04 3.26 3.11 1xhjA5 HIS 87 HB3 -0.03 0.04 0.05 -0.04 3.20 3.21 1xhjA5 HIS 87 HD2 -0.07 0.01 -0.05 -0.04 6.97 6.81 1xhjA5 HIS 87 HE1 -0.35 -0.00 -0.05 -0.04 7.75 7.29 1xhjA5 HIS 88 H 0.42 0.13 0.08 -0.55 8.41 8.50 1xhjA5 HIS 88 HA 0.19 0.30 0.74 -0.75 4.63 5.11 1xhjA5 HIS 88 HB2 0.11 0.02 -0.10 -0.04 3.26 3.25 1xhjA5 HIS 88 HB3 0.13 -0.00 0.07 -0.04 3.20 3.36 1xhjA5 HIS 88 HD2 0.07 -0.01 0.04 -0.04 6.97 7.03 1xhjA5 HIS 88 HE1 0.04 0.00 0.01 -0.04 7.75 7.76