============================================================================= 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 -6.170 -11.773 3.305 -99.200 -91.000 PHE 22 1.000 8.867 1.145 10.857 -99.200 -91.000 HIS 45 0.900 -8.629 4.309 7.380 -99.200 -91.000 HIS 67 0.900 4.926 1.551 -10.193 -99.200 -91.000 PHE 80 1.000 -8.718 6.578 3.927 -99.200 -91.000 HIS 83 0.900 -3.749 15.463 3.963 -99.200 -91.000 HIS 84 0.900 1.453 7.015 3.902 -99.200 -91.000 HIS 85 0.900 6.741 10.597 6.652 -99.200 -91.000 HIS 86 0.900 6.931 12.616 1.794 -99.200 -91.000 HIS 87 0.900 10.266 4.236 -0.003 -99.200 -91.000 HIS 88 0.900 11.836 5.999 7.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhjA7 MET 1 HA 0.00 -0.07 0.12 -0.75 4.52 3.81 1xhjA7 MET 1 HB2 0.00 -0.03 0.04 -0.04 2.15 2.13 1xhjA7 MET 1 HB3 0.00 -0.01 0.12 -0.04 2.03 2.11 1xhjA7 MET 1 HG2 0.00 0.05 -0.08 -0.04 2.63 2.56 1xhjA7 MET 1 HG3 0.00 -0.03 -0.10 -0.04 2.56 2.39 1xhjA7 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 1xhjA7 PRO 2 HA 0.00 0.14 0.50 -0.51 4.44 4.57 1xhjA7 PRO 2 HB2 0.00 -0.30 0.24 -0.04 2.28 2.18 1xhjA7 PRO 2 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 1xhjA7 PRO 2 HG2 0.00 -0.03 0.11 -0.04 2.03 2.07 1xhjA7 PRO 2 HG3 0.00 0.10 0.08 -0.04 2.03 2.17 1xhjA7 PRO 2 HD2 0.00 0.02 0.07 -0.04 3.68 3.74 1xhjA7 PRO 2 HD3 0.00 0.30 0.15 -0.04 3.65 4.06 1xhjA7 THR 3 H 0.00 -0.06 0.15 -0.55 8.28 7.83 1xhjA7 THR 3 HA 0.00 0.21 0.50 -0.75 4.39 4.35 1xhjA7 THR 3 HB 0.00 -0.14 0.02 -0.04 4.32 4.16 1xhjA7 THR 3 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1xhjA7 GLU 4 H 0.01 0.02 0.18 -0.55 8.60 8.26 1xhjA7 GLU 4 HA 0.01 0.06 0.26 -0.75 4.29 3.87 1xhjA7 GLU 4 HB2 0.01 0.26 0.01 -0.04 2.09 2.32 1xhjA7 GLU 4 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 1xhjA7 GLU 4 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 1xhjA7 GLU 4 HG3 0.00 -0.06 -0.39 -0.04 2.34 1.85 1xhjA7 ASN 5 H 0.01 -0.08 -0.61 -0.55 8.53 7.30 1xhjA7 ASN 5 HA 0.00 0.09 0.32 -0.75 4.76 4.42 1xhjA7 ASN 5 HB2 0.01 -0.05 0.03 -0.04 2.88 2.82 1xhjA7 ASN 5 HB3 0.01 0.01 -0.05 -0.04 2.79 2.71 1xhjA7 ASN 5 HD21 -0.00 -0.03 0.06 -0.04 7.03 7.02 1xhjA7 ASN 5 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 1xhjA7 PRO 6 HA 0.03 0.04 0.49 -0.51 4.44 4.50 1xhjA7 PRO 6 HB2 0.02 0.03 0.15 -0.04 2.28 2.45 1xhjA7 PRO 6 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 1xhjA7 PRO 6 HG2 0.01 0.04 0.05 -0.04 2.03 2.10 1xhjA7 PRO 6 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 1xhjA7 PRO 6 HD2 0.01 0.01 -0.12 -0.04 3.68 3.54 1xhjA7 PRO 6 HD3 0.01 0.04 0.09 -0.04 3.65 3.74 1xhjA7 THR 7 H 0.04 0.25 0.23 -0.55 8.28 8.25 1xhjA7 THR 7 HA 0.03 0.20 0.43 -0.75 4.39 4.31 1xhjA7 THR 7 HB 0.05 -0.10 0.21 -0.04 4.32 4.44 1xhjA7 THR 7 HG23 0.02 0.12 0.09 -0.04 1.22 1.41 1xhjA7 MET 8 H 0.05 0.22 0.16 -0.55 8.47 8.36 1xhjA7 MET 8 HA 0.03 0.11 0.42 -0.75 4.52 4.32 1xhjA7 MET 8 HB2 0.06 -0.01 0.18 -0.04 2.15 2.33 1xhjA7 MET 8 HB3 0.02 -0.01 0.01 -0.04 2.03 2.01 1xhjA7 MET 8 HG2 0.02 0.14 0.10 -0.04 2.63 2.85 1xhjA7 MET 8 HG3 0.01 0.02 0.10 -0.04 2.56 2.64 1xhjA7 MET 8 HE3 0.02 0.02 0.06 -0.04 2.10 2.16 1xhjA7 PHE 9 H 0.19 0.12 -0.17 -0.55 8.34 7.94 1xhjA7 PHE 9 HA 0.00 0.00 0.30 -0.75 4.62 4.17 1xhjA7 PHE 9 HB2 0.00 -0.00 0.08 -0.04 3.15 3.19 1xhjA7 PHE 9 HB3 0.00 0.06 -0.06 -0.04 3.06 3.01 1xhjA7 PHE 9 HD2 0.00 -0.00 -0.11 -0.04 7.28 7.13 1xhjA7 PHE 9 HE2 0.00 0.04 -0.01 -0.04 7.38 7.36 1xhjA7 PHE 9 HZ 0.00 0.05 -0.00 -0.04 7.32 7.33 1xhjA7 ASP 10 H 0.15 0.30 -0.70 -0.55 8.40 7.60 1xhjA7 ASP 10 HA 0.12 0.05 0.36 -0.75 4.63 4.41 1xhjA7 ASP 10 HB2 0.08 -0.09 0.02 -0.04 2.71 2.67 1xhjA7 ASP 10 HB3 0.05 0.10 0.04 -0.04 2.70 2.85 1xhjA7 GLN 11 H 0.02 0.28 0.02 -0.55 8.47 8.24 1xhjA7 GLN 11 HA -0.00 0.05 0.42 -0.75 4.36 4.07 1xhjA7 GLN 11 HB2 0.00 0.06 0.17 -0.04 2.15 2.34 1xhjA7 GLN 11 HB3 -0.01 -0.00 0.03 -0.04 2.02 1.99 1xhjA7 GLN 11 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 1xhjA7 GLN 11 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 1xhjA7 GLN 11 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 1xhjA7 GLN 11 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 1xhjA7 VAL 12 H -0.05 0.56 -0.05 -0.55 8.24 8.15 1xhjA7 VAL 12 HA -0.06 0.02 0.34 -0.75 4.13 3.68 1xhjA7 VAL 12 HB -0.13 -0.02 -0.04 -0.04 2.12 1.89 1xhjA7 VAL 12 HG13 -0.05 0.04 -0.04 -0.04 0.97 0.88 1xhjA7 VAL 12 HG23 -0.31 0.05 -0.03 -0.04 0.95 0.62 1xhjA7 ALA 13 H -0.25 0.45 -0.14 -0.55 8.40 7.91 1xhjA7 ALA 13 HA -0.18 -0.06 0.35 -0.75 4.34 3.70 1xhjA7 ALA 13 HB3 -0.22 0.02 0.13 -0.04 1.41 1.30 1xhjA7 GLU 14 H -0.05 0.39 -0.49 -0.55 8.60 7.90 1xhjA7 GLU 14 HA -0.01 -0.01 0.44 -0.75 4.29 3.96 1xhjA7 GLU 14 HB2 -0.00 0.22 0.18 -0.04 2.09 2.45 1xhjA7 GLU 14 HB3 -0.01 0.01 0.23 -0.04 1.99 2.18 1xhjA7 GLU 14 HG2 0.01 -0.03 0.04 -0.04 2.34 2.33 1xhjA7 GLU 14 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.26 1xhjA7 VAL 15 H -0.02 0.84 0.16 -0.55 8.24 8.67 1xhjA7 VAL 15 HA -0.00 0.01 0.41 -0.75 4.13 3.79 1xhjA7 VAL 15 HB -0.01 -0.04 0.00 -0.04 2.12 2.03 1xhjA7 VAL 15 HG13 -0.01 0.02 0.04 -0.04 0.97 0.97 1xhjA7 VAL 15 HG23 -0.03 0.06 0.11 -0.04 0.95 1.04 1xhjA7 ILE 16 H -0.04 0.66 -0.17 -0.55 8.25 8.15 1xhjA7 ILE 16 HA -0.00 -0.05 0.35 -0.75 4.18 3.73 1xhjA7 ILE 16 HB -0.05 0.16 0.11 -0.04 1.89 2.07 1xhjA7 ILE 16 HG12 -0.07 0.37 -0.04 -0.04 1.49 1.71 1xhjA7 ILE 16 HG13 -0.07 -0.12 -0.11 -0.04 1.21 0.87 1xhjA7 ILE 16 HG23 -0.03 -0.03 -0.12 -0.04 0.93 0.71 1xhjA7 ILE 16 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.69 1xhjA7 GLU 17 H -0.01 0.52 -0.17 -0.55 8.60 8.39 1xhjA7 GLU 17 HA 0.00 -0.03 0.43 -0.75 4.29 3.94 1xhjA7 GLU 17 HB2 -0.00 0.06 0.21 -0.04 2.09 2.32 1xhjA7 GLU 17 HB3 0.01 0.16 0.21 -0.04 1.99 2.32 1xhjA7 GLU 17 HG2 0.01 -0.00 -0.13 -0.04 2.34 2.18 1xhjA7 GLU 17 HG3 0.00 -0.05 0.09 -0.04 2.34 2.34 1xhjA7 ARG 18 H 0.02 0.44 -0.16 -0.55 8.46 8.21 1xhjA7 ARG 18 HA 0.07 0.02 0.48 -0.75 4.34 4.16 1xhjA7 ARG 18 HB2 0.04 0.00 0.11 -0.04 1.90 2.01 1xhjA7 ARG 18 HB3 0.04 0.08 0.13 -0.04 1.80 2.01 1xhjA7 ARG 18 HG2 0.13 -0.02 -0.09 -0.04 1.67 1.65 1xhjA7 ARG 18 HG3 0.10 -0.02 0.08 -0.04 1.67 1.79 1xhjA7 ARG 18 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1xhjA7 ARG 18 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 1xhjA7 LEU 19 H 0.06 0.67 -0.05 -0.55 8.37 8.50 1xhjA7 LEU 19 HA 0.19 0.01 0.51 -0.75 4.35 4.30 1xhjA7 LEU 19 HB2 0.04 0.12 0.14 -0.04 1.64 1.91 1xhjA7 LEU 19 HB3 0.09 -0.11 -0.03 -0.04 1.64 1.55 1xhjA7 LEU 19 HG -0.00 -0.04 0.04 -0.04 1.64 1.59 1xhjA7 LEU 19 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1xhjA7 LEU 19 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 1xhjA7 ARG 20 H 0.07 0.72 -0.08 -0.55 8.46 8.61 1xhjA7 ARG 20 HA 0.06 -0.09 0.43 -0.75 4.34 3.98 1xhjA7 ARG 20 HB2 0.02 0.32 0.25 -0.04 1.90 2.45 1xhjA7 ARG 20 HB3 0.01 -0.04 0.03 -0.04 1.80 1.75 1xhjA7 ARG 20 HG2 0.00 -0.15 0.13 -0.04 1.67 1.62 1xhjA7 ARG 20 HG3 0.01 0.06 0.05 -0.04 1.67 1.74 1xhjA7 ARG 20 HD2 -0.01 0.05 0.05 -0.04 3.22 3.27 1xhjA7 ARG 20 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 1xhjA7 PRO 21 HA -0.07 0.02 0.32 -0.51 4.44 4.20 1xhjA7 PRO 21 HB2 -0.35 0.02 -0.04 -0.04 2.28 1.86 1xhjA7 PRO 21 HB3 -0.13 -0.02 0.09 -0.04 2.02 1.93 1xhjA7 PRO 21 HG2 0.03 0.28 0.09 -0.04 2.03 2.39 1xhjA7 PRO 21 HG3 -0.03 -0.02 0.10 -0.04 2.03 2.04 1xhjA7 PRO 21 HD2 0.07 0.13 -0.33 -0.04 3.68 3.51 1xhjA7 PRO 21 HD3 0.01 0.08 0.15 -0.04 3.65 3.85 1xhjA7 PHE 22 H 0.20 0.32 -0.45 -0.55 8.34 7.85 1xhjA7 PHE 22 HA 0.04 0.06 0.55 -0.75 4.62 4.51 1xhjA7 PHE 22 HB2 0.04 0.15 0.25 -0.04 3.15 3.55 1xhjA7 PHE 22 HB3 0.09 -0.08 0.03 -0.04 3.06 3.06 1xhjA7 PHE 22 HD2 0.06 0.11 0.08 -0.04 7.28 7.48 1xhjA7 PHE 22 HE2 -0.03 0.00 0.01 -0.04 7.38 7.32 1xhjA7 PHE 22 HZ -0.04 -0.02 -0.01 -0.04 7.32 7.22 1xhjA7 LEU 23 H 0.23 0.64 0.19 -0.55 8.37 8.89 1xhjA7 LEU 23 HA 0.08 -0.16 0.48 -0.75 4.35 4.00 1xhjA7 LEU 23 HB2 0.17 0.26 0.16 -0.04 1.64 2.19 1xhjA7 LEU 23 HB3 0.39 -0.27 0.03 -0.04 1.64 1.76 1xhjA7 LEU 23 HG 0.19 0.25 0.07 -0.04 1.64 2.11 1xhjA7 LEU 23 HD13 0.21 -0.03 -0.11 -0.04 0.93 0.96 1xhjA7 LEU 23 HD23 0.19 -0.04 0.01 -0.04 0.89 1.01 1xhjA7 LEU 24 H 0.07 0.88 0.03 -0.55 8.37 8.80 1xhjA7 LEU 24 HA 0.03 -0.12 0.19 -0.75 4.35 3.69 1xhjA7 LEU 24 HB2 0.01 -0.10 -0.10 -0.04 1.64 1.41 1xhjA7 LEU 24 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.56 1xhjA7 LEU 24 HG -0.02 0.05 -0.37 -0.04 1.64 1.26 1xhjA7 LEU 24 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1xhjA7 LEU 24 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 1xhjA7 ARG 25 H -0.01 0.27 -0.57 -0.55 8.46 7.59 1xhjA7 ARG 25 HA -0.05 -0.02 0.37 -0.75 4.34 3.88 1xhjA7 ARG 25 HB2 -0.04 0.25 0.29 -0.04 1.90 2.35 1xhjA7 ARG 25 HB3 -0.07 -0.11 -0.00 -0.04 1.80 1.58 1xhjA7 ARG 25 HG2 -0.07 -0.08 0.06 -0.04 1.67 1.53 1xhjA7 ARG 25 HG3 -0.08 0.01 0.09 -0.04 1.67 1.64 1xhjA7 ARG 25 HD2 -0.22 0.14 0.05 -0.04 3.22 3.15 1xhjA7 ARG 25 HD3 -0.10 -0.08 0.06 -0.04 3.22 3.06 1xhjA7 ASP 26 H -0.07 0.27 -0.05 -0.55 8.40 8.01 1xhjA7 ASP 26 HA -0.18 0.16 0.82 -0.75 4.63 4.69 1xhjA7 ASP 26 HB2 -0.37 -0.14 0.16 -0.04 2.71 2.31 1xhjA7 ASP 26 HB3 -0.81 -0.05 0.01 -0.04 2.70 1.81 1xhjA7 GLY 27 H -0.10 0.03 0.18 -0.55 8.43 7.99 1xhjA7 GLY 27 HA2 -0.05 0.10 0.21 -0.51 4.01 3.76 1xhjA7 GLY 27 HA3 -0.36 -0.27 0.29 -0.51 4.01 3.17 1xhjA7 GLY 28 H 0.11 0.02 -0.20 -0.55 8.43 7.81 1xhjA7 GLY 28 HA2 0.06 0.23 0.27 -0.51 4.01 4.07 1xhjA7 GLY 28 HA3 0.11 0.10 0.43 -0.51 4.01 4.14 1xhjA7 ASP 29 H 0.06 0.58 0.16 -0.55 8.40 8.65 1xhjA7 ASP 29 HA 0.03 0.17 0.87 -0.75 4.63 4.94 1xhjA7 ASP 29 HB2 -0.04 0.04 0.08 -0.04 2.71 2.74 1xhjA7 ASP 29 HB3 -0.09 0.07 0.00 -0.04 2.70 2.64 1xhjA7 CYS 30 H -0.03 0.22 0.16 -0.55 8.50 8.31 1xhjA7 CYS 30 HA -0.09 0.24 0.90 -0.75 4.58 4.87 1xhjA7 CYS 30 HB2 -0.04 -0.01 -0.15 -0.04 2.97 2.72 1xhjA7 CYS 30 HB3 -0.02 0.02 -0.01 -0.04 2.97 2.91 1xhjA7 THR 31 H -0.05 0.34 0.21 -0.55 8.28 8.23 1xhjA7 THR 31 HA -0.04 0.08 0.72 -0.75 4.39 4.39 1xhjA7 THR 31 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 1xhjA7 THR 31 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 1xhjA7 LEU 32 H -0.05 0.16 0.08 -0.55 8.37 8.01 1xhjA7 LEU 32 HA -0.03 0.05 0.55 -0.75 4.35 4.17 1xhjA7 LEU 32 HB2 -0.13 -0.00 0.07 -0.04 1.64 1.54 1xhjA7 LEU 32 HB3 -0.09 0.03 -0.01 -0.04 1.64 1.53 1xhjA7 LEU 32 HG -0.06 0.02 -0.04 -0.04 1.64 1.52 1xhjA7 LEU 32 HD13 -0.19 -0.01 -0.09 -0.04 0.93 0.60 1xhjA7 LEU 32 HD23 -0.01 0.05 -0.27 -0.04 0.89 0.63 1xhjA7 VAL 33 H 0.01 0.53 0.30 -0.55 8.24 8.53 1xhjA7 VAL 33 HA 0.04 0.17 0.71 -0.75 4.13 4.30 1xhjA7 VAL 33 HB 0.03 -0.09 -0.30 -0.04 2.12 1.72 1xhjA7 VAL 33 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 1xhjA7 VAL 33 HG23 0.05 0.06 -0.25 -0.04 0.95 0.76 1xhjA7 ASP 34 H 0.02 0.30 0.16 -0.55 8.40 8.33 1xhjA7 ASP 34 HA 0.05 0.13 0.66 -0.75 4.63 4.72 1xhjA7 ASP 34 HB2 0.03 0.09 -0.23 -0.04 2.71 2.57 1xhjA7 ASP 34 HB3 0.03 -0.11 0.13 -0.04 2.70 2.70 1xhjA7 VAL 35 H 0.08 0.18 0.10 -0.55 8.24 8.05 1xhjA7 VAL 35 HA 0.02 0.05 0.61 -0.75 4.13 4.06 1xhjA7 VAL 35 HB 0.10 -0.00 0.06 -0.04 2.12 2.24 1xhjA7 VAL 35 HG13 0.14 0.01 0.03 -0.04 0.97 1.11 1xhjA7 VAL 35 HG23 0.07 -0.02 -0.01 -0.04 0.95 0.95 1xhjA7 GLU 36 H 0.02 0.16 0.14 -0.55 8.60 8.38 1xhjA7 GLU 36 HA 0.02 0.18 0.50 -0.75 4.29 4.24 1xhjA7 GLU 36 HB2 0.02 0.02 0.13 -0.04 2.09 2.22 1xhjA7 GLU 36 HB3 0.02 0.19 -0.50 -0.04 1.99 1.65 1xhjA7 GLU 36 HG2 0.01 -0.36 0.06 -0.04 2.34 2.02 1xhjA7 GLU 36 HG3 0.01 0.34 -0.32 -0.04 2.34 2.34 1xhjA7 ASP 37 H 0.01 0.14 0.14 -0.55 8.40 8.13 1xhjA7 ASP 37 HA 0.01 0.19 0.71 -0.75 4.63 4.77 1xhjA7 ASP 37 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 1xhjA7 ASP 37 HB3 0.00 0.05 0.01 -0.04 2.70 2.72 1xhjA7 GLY 38 H 0.00 -0.01 0.09 -0.55 8.43 7.96 1xhjA7 GLY 38 HA2 -0.01 0.17 0.58 -0.51 4.01 4.25 1xhjA7 GLY 38 HA3 -0.01 0.11 0.39 -0.51 4.01 3.98 1xhjA7 ILE 39 H 0.01 -0.03 -0.08 -0.55 8.25 7.60 1xhjA7 ILE 39 HA 0.01 0.41 0.57 -0.75 4.18 4.42 1xhjA7 ILE 39 HB 0.01 -0.03 0.12 -0.04 1.89 1.95 1xhjA7 ILE 39 HG12 0.01 0.07 -0.12 -0.04 1.49 1.41 1xhjA7 ILE 39 HG13 0.01 0.26 -0.71 -0.04 1.21 0.73 1xhjA7 ILE 39 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1xhjA7 ILE 39 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.74 1xhjA7 VAL 40 H 0.01 0.21 -0.02 -0.55 8.24 7.90 1xhjA7 VAL 40 HA 0.01 0.28 0.66 -0.75 4.13 4.33 1xhjA7 VAL 40 HB 0.00 -0.05 0.06 -0.04 2.12 2.09 1xhjA7 VAL 40 HG13 0.00 -0.00 -0.12 -0.04 0.97 0.81 1xhjA7 VAL 40 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.93 1xhjA7 LYS 41 H 0.02 0.37 0.35 -0.55 8.42 8.60 1xhjA7 LYS 41 HA 0.02 0.13 0.79 -0.75 4.32 4.50 1xhjA7 LYS 41 HB2 0.02 -0.13 0.11 -0.04 1.87 1.83 1xhjA7 LYS 41 HB3 0.02 0.12 0.15 -0.04 1.79 2.05 1xhjA7 LYS 41 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.32 1xhjA7 LYS 41 HG3 0.02 0.05 0.07 -0.04 1.46 1.55 1xhjA7 LYS 41 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1xhjA7 LYS 41 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1xhjA7 LYS 41 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1xhjA7 LYS 41 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1xhjA7 LEU 42 H 0.02 0.88 0.42 -0.55 8.37 9.14 1xhjA7 LEU 42 HA 0.00 0.10 0.96 -0.75 4.35 4.66 1xhjA7 LEU 42 HB2 -0.01 -0.06 -0.10 -0.04 1.64 1.43 1xhjA7 LEU 42 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 1xhjA7 LEU 42 HG -0.01 0.13 -0.40 -0.04 1.64 1.31 1xhjA7 LEU 42 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.68 1xhjA7 LEU 42 HD23 -0.03 0.02 -0.21 -0.04 0.89 0.62 1xhjA7 GLN 43 H -0.01 0.30 0.25 -0.55 8.47 8.47 1xhjA7 GLN 43 HA 0.11 0.46 0.93 -0.75 4.36 5.10 1xhjA7 GLN 43 HB2 0.08 0.03 -0.04 -0.04 2.15 2.18 1xhjA7 GLN 43 HB3 0.12 0.04 0.01 -0.04 2.02 2.15 1xhjA7 GLN 43 HG2 0.39 -0.06 0.08 -0.04 2.40 2.77 1xhjA7 GLN 43 HG3 0.16 0.16 0.19 -0.04 2.39 2.86 1xhjA7 GLN 43 HE21 0.07 -0.01 -0.05 -0.04 6.97 6.95 1xhjA7 GLN 43 HE22 0.08 -0.00 -0.03 -0.04 7.69 7.70 1xhjA7 LEU 44 H -0.02 0.29 0.05 -0.55 8.37 8.14 1xhjA7 LEU 44 HA -0.26 0.21 0.67 -0.75 4.35 4.22 1xhjA7 LEU 44 HB2 -0.03 -0.02 -0.13 -0.04 1.64 1.43 1xhjA7 LEU 44 HB3 -0.18 -0.19 -0.04 -0.04 1.64 1.20 1xhjA7 LEU 44 HG -0.19 -0.00 -0.20 -0.04 1.64 1.20 1xhjA7 LEU 44 HD13 -0.19 0.00 -0.20 -0.04 0.93 0.51 1xhjA7 LEU 44 HD23 -0.36 0.06 -0.13 -0.04 0.89 0.43 1xhjA7 HIS 45 H -0.23 0.16 0.00 -0.55 8.41 7.81 1xhjA7 HIS 45 HA -0.63 0.01 0.41 -0.75 4.63 3.66 1xhjA7 HIS 45 HB2 -0.28 0.10 -0.35 -0.04 3.26 2.70 1xhjA7 HIS 45 HB3 -0.12 -0.01 0.17 -0.04 3.20 3.20 1xhjA7 HIS 45 HD2 0.07 -0.02 -0.05 -0.04 6.97 6.92 1xhjA7 HIS 45 HE1 0.18 -0.02 -0.05 -0.04 7.75 7.82 1xhjA7 GLY 46 H 0.07 -0.02 -0.02 -0.55 8.43 7.91 1xhjA7 GLY 46 HA2 0.14 0.29 0.21 -0.51 4.01 4.14 1xhjA7 GLY 46 HA3 0.18 -0.28 0.43 -0.51 4.01 3.83 1xhjA7 ALA 47 H 0.17 -0.14 0.07 -0.55 8.40 7.96 1xhjA7 ALA 47 HA 0.10 0.21 0.49 -0.75 4.34 4.39 1xhjA7 ALA 47 HB3 0.06 0.06 0.01 -0.04 1.41 1.50 1xhjA7 CYS 48 H 0.17 -0.02 -0.00 -0.55 8.50 8.10 1xhjA7 CYS 48 HA 0.08 0.02 0.38 -0.75 4.58 4.31 1xhjA7 CYS 48 HB2 0.07 0.20 -0.11 -0.04 2.97 3.09 1xhjA7 CYS 48 HB3 0.05 0.04 0.21 -0.04 2.97 3.24 1xhjA7 GLY 49 H 0.12 -0.07 0.10 -0.55 8.43 8.03 1xhjA7 GLY 49 HA2 0.16 0.16 0.35 -0.51 4.01 4.17 1xhjA7 GLY 49 HA3 0.29 -0.12 0.26 -0.51 4.01 3.93 1xhjA7 THR 50 H 0.15 -0.03 0.12 -0.55 8.28 7.97 1xhjA7 THR 50 HA 0.01 0.27 0.92 -0.75 4.39 4.84 1xhjA7 THR 50 HB 0.02 0.02 0.06 -0.04 4.32 4.38 1xhjA7 THR 50 HG23 0.03 0.05 -0.09 -0.04 1.22 1.18 1xhjA7 CYS 51 H 0.09 -0.02 0.07 -0.55 8.50 8.09 1xhjA7 CYS 51 HA -0.02 0.30 0.91 -0.75 4.58 5.01 1xhjA7 CYS 51 HB2 0.02 -0.05 0.14 -0.04 2.97 3.04 1xhjA7 CYS 51 HB3 0.02 0.12 -0.00 -0.04 2.97 3.07 1xhjA7 PRO 52 HA -0.47 0.18 0.45 -0.51 4.44 4.09 1xhjA7 PRO 52 HB2 -0.13 0.05 0.23 -0.04 2.28 2.39 1xhjA7 PRO 52 HB3 -0.22 0.02 0.11 -0.04 2.02 1.89 1xhjA7 PRO 52 HG2 -0.13 0.12 0.07 -0.04 2.03 2.04 1xhjA7 PRO 52 HG3 -0.16 0.03 -0.18 -0.04 2.03 1.68 1xhjA7 PRO 52 HD2 -0.08 0.16 0.07 -0.04 3.68 3.79 1xhjA7 PRO 52 HD3 -0.08 0.30 -0.36 -0.04 3.65 3.46 1xhjA7 SER 53 H -0.04 0.34 -0.95 -0.55 8.46 7.27 1xhjA7 SER 53 HA -0.02 0.09 0.39 -0.75 4.49 4.19 1xhjA7 SER 53 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 1xhjA7 SER 53 HB3 -0.00 0.03 0.07 -0.04 3.93 3.99 1xhjA7 SER 54 H -0.04 0.03 -0.66 -0.55 8.46 7.25 1xhjA7 SER 54 HA 0.05 0.15 0.68 -0.75 4.49 4.61 1xhjA7 SER 54 HB2 0.25 0.01 0.07 -0.04 3.95 4.23 1xhjA7 SER 54 HB3 0.15 0.04 0.07 -0.04 3.93 4.15 1xhjA7 THR 55 H -0.10 0.27 0.05 -0.55 8.28 7.95 1xhjA7 THR 55 HA 0.02 0.09 0.38 -0.75 4.39 4.12 1xhjA7 THR 55 HB -0.02 0.03 -0.03 -0.04 4.32 4.26 1xhjA7 THR 55 HG23 0.02 -0.07 -0.29 -0.04 1.22 0.85 1xhjA7 ILE 56 H -0.02 0.25 -0.36 -0.55 8.25 7.57 1xhjA7 ILE 56 HA -0.01 0.04 0.34 -0.75 4.18 3.80 1xhjA7 ILE 56 HB -0.00 0.06 0.01 -0.04 1.89 1.92 1xhjA7 ILE 56 HG12 -0.02 0.05 -0.00 -0.04 1.49 1.48 1xhjA7 ILE 56 HG13 -0.01 0.02 0.03 -0.04 1.21 1.20 1xhjA7 ILE 56 HG23 -0.01 0.00 -0.00 -0.04 0.93 0.88 1xhjA7 ILE 56 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.81 1xhjA7 THR 57 H 0.02 0.18 -0.21 -0.55 8.28 7.71 1xhjA7 THR 57 HA 0.02 0.05 0.43 -0.75 4.39 4.14 1xhjA7 THR 57 HB 0.05 0.03 0.17 -0.04 4.32 4.52 1xhjA7 THR 57 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.19 1xhjA7 LEU 58 H 0.04 0.69 0.04 -0.55 8.37 8.60 1xhjA7 LEU 58 HA 0.09 0.02 0.38 -0.75 4.35 4.08 1xhjA7 LEU 58 HB2 0.04 0.01 0.07 -0.04 1.64 1.72 1xhjA7 LEU 58 HB3 0.06 0.04 0.07 -0.04 1.64 1.78 1xhjA7 LEU 58 HG -0.16 -0.04 0.01 -0.04 1.64 1.41 1xhjA7 LEU 58 HD13 -0.13 -0.11 -0.43 -0.04 0.93 0.23 1xhjA7 LEU 58 HD23 0.09 -0.10 -0.34 -0.04 0.89 0.49 1xhjA7 LYS 59 H 0.03 0.76 -0.04 -0.55 8.42 8.61 1xhjA7 LYS 59 HA 0.01 -0.08 0.34 -0.75 4.32 3.84 1xhjA7 LYS 59 HB2 0.00 0.18 0.16 -0.04 1.87 2.17 1xhjA7 LYS 59 HB3 -0.01 -0.08 -0.02 -0.04 1.79 1.64 1xhjA7 LYS 59 HG2 -0.03 -0.10 -0.01 -0.04 1.46 1.28 1xhjA7 LYS 59 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 1xhjA7 LYS 59 HD2 0.01 -0.10 -0.07 -0.04 1.69 1.49 1xhjA7 LYS 59 HD3 -0.00 -0.14 -0.34 -0.04 1.68 1.16 1xhjA7 LYS 59 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 1xhjA7 LYS 59 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1xhjA7 ALA 60 H 0.01 0.52 -0.33 -0.55 8.40 8.06 1xhjA7 ALA 60 HA -0.04 -0.06 0.37 -0.75 4.34 3.86 1xhjA7 ALA 60 HB3 -0.01 0.07 0.13 -0.04 1.41 1.55 1xhjA7 GLY 61 H 0.03 0.48 -0.33 -0.55 8.43 8.07 1xhjA7 GLY 61 HA2 0.00 0.01 0.42 -0.51 4.01 3.94 1xhjA7 GLY 61 HA3 0.07 0.04 0.34 -0.51 4.01 3.95 1xhjA7 ILE 62 H 0.05 0.46 -0.12 -0.55 8.25 8.09 1xhjA7 ILE 62 HA 0.05 0.02 0.40 -0.75 4.18 3.89 1xhjA7 ILE 62 HB 0.04 0.01 0.09 -0.04 1.89 1.99 1xhjA7 ILE 62 HG12 0.15 -0.08 -0.09 -0.04 1.49 1.44 1xhjA7 ILE 62 HG13 0.07 0.23 0.10 -0.04 1.21 1.58 1xhjA7 ILE 62 HG23 0.15 -0.02 -0.08 -0.04 0.93 0.95 1xhjA7 ILE 62 HD13 0.13 -0.02 -0.12 -0.04 0.88 0.82 1xhjA7 GLU 63 H -0.01 0.66 0.04 -0.55 8.60 8.74 1xhjA7 GLU 63 HA 0.01 -0.04 0.30 -0.75 4.29 3.81 1xhjA7 GLU 63 HB2 -0.07 0.07 0.07 -0.04 2.09 2.12 1xhjA7 GLU 63 HB3 -0.18 0.08 0.04 -0.04 1.99 1.89 1xhjA7 GLU 63 HG2 -0.62 -0.01 -0.07 -0.04 2.34 1.60 1xhjA7 GLU 63 HG3 -0.02 -0.07 -0.03 -0.04 2.34 2.19 1xhjA7 ARG 64 H -0.10 0.59 -0.30 -0.55 8.46 8.10 1xhjA7 ARG 64 HA -0.13 -0.02 0.35 -0.75 4.34 3.78 1xhjA7 ARG 64 HB2 -0.07 0.08 0.14 -0.04 1.90 2.01 1xhjA7 ARG 64 HB3 -0.06 0.11 0.15 -0.04 1.80 1.96 1xhjA7 ARG 64 HG2 -0.05 -0.01 -0.19 -0.04 1.67 1.39 1xhjA7 ARG 64 HG3 -0.05 -0.04 0.03 -0.04 1.67 1.57 1xhjA7 ARG 64 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.14 1xhjA7 ARG 64 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1xhjA7 ALA 65 H -0.09 0.50 -0.13 -0.55 8.40 8.12 1xhjA7 ALA 65 HA -0.13 -0.01 0.41 -0.75 4.34 3.86 1xhjA7 ALA 65 HB3 -0.45 0.03 0.15 -0.04 1.41 1.10 1xhjA7 LEU 66 H -0.06 0.70 -0.08 -0.55 8.37 8.40 1xhjA7 LEU 66 HA -0.00 0.00 0.35 -0.75 4.35 3.95 1xhjA7 LEU 66 HB2 0.10 0.08 0.09 -0.04 1.64 1.86 1xhjA7 LEU 66 HB3 0.10 -0.01 -0.07 -0.04 1.64 1.62 1xhjA7 LEU 66 HG 0.06 -0.00 -0.02 -0.04 1.64 1.64 1xhjA7 LEU 66 HD13 0.05 0.00 -0.09 -0.04 0.93 0.85 1xhjA7 LEU 66 HD23 0.06 -0.03 -0.09 -0.04 0.89 0.80 1xhjA7 HIS 67 H 0.25 0.77 -0.02 -0.55 8.41 8.87 1xhjA7 HIS 67 HA -0.02 0.09 0.21 -0.75 4.63 4.17 1xhjA7 HIS 67 HB2 -0.02 0.11 0.10 -0.04 3.26 3.41 1xhjA7 HIS 67 HB3 -0.02 -0.03 -0.07 -0.04 3.20 3.04 1xhjA7 HIS 67 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.92 1xhjA7 HIS 67 HE1 -0.01 -0.00 -0.16 -0.04 7.75 7.53 1xhjA7 GLU 68 H 0.06 0.55 -0.28 -0.55 8.60 8.38 1xhjA7 GLU 68 HA 0.02 0.00 0.42 -0.75 4.29 3.98 1xhjA7 GLU 68 HB2 -0.00 0.00 0.11 -0.04 2.09 2.16 1xhjA7 GLU 68 HB3 -0.02 0.10 0.16 -0.04 1.99 2.18 1xhjA7 GLU 68 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.21 1xhjA7 GLU 68 HG3 -0.01 0.01 -0.19 -0.04 2.34 2.11 1xhjA7 GLU 69 H -0.01 0.59 -0.07 -0.55 8.60 8.56 1xhjA7 GLU 69 HA -0.00 0.04 0.59 -0.75 4.29 4.16 1xhjA7 GLU 69 HB2 -0.01 0.08 0.11 -0.04 2.09 2.23 1xhjA7 GLU 69 HB3 0.01 -0.09 0.12 -0.04 1.99 1.99 1xhjA7 GLU 69 HG2 -0.02 -0.02 0.00 -0.04 2.34 2.25 1xhjA7 GLU 69 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 1xhjA7 VAL 70 H -0.00 0.29 -0.60 -0.55 8.24 7.38 1xhjA7 VAL 70 HA -0.02 0.07 0.60 -0.75 4.13 4.02 1xhjA7 VAL 70 HB -0.02 0.02 0.08 -0.04 2.12 2.16 1xhjA7 VAL 70 HG13 -0.04 -0.07 0.05 -0.04 0.97 0.88 1xhjA7 VAL 70 HG23 -0.00 -0.01 -0.21 -0.04 0.95 0.68 1xhjA7 PRO 71 HA -0.09 0.07 0.55 -0.51 4.44 4.46 1xhjA7 PRO 71 HB2 -0.02 -0.06 0.21 -0.04 2.28 2.37 1xhjA7 PRO 71 HB3 -0.01 -0.01 0.16 -0.04 2.02 2.12 1xhjA7 PRO 71 HG2 -0.01 -0.07 0.07 -0.04 2.03 1.97 1xhjA7 PRO 71 HG3 -0.00 0.18 0.14 -0.04 2.03 2.31 1xhjA7 PRO 71 HD2 -0.02 0.01 -0.00 -0.04 3.68 3.62 1xhjA7 PRO 71 HD3 -0.01 0.18 -0.31 -0.04 3.65 3.46 1xhjA7 GLY 72 H -0.08 0.32 -0.82 -0.55 8.43 7.30 1xhjA7 GLY 72 HA2 -0.05 0.18 0.77 -0.51 4.01 4.40 1xhjA7 GLY 72 HA3 -0.05 -0.05 0.22 -0.51 4.01 3.62 1xhjA7 VAL 73 H -0.16 0.17 0.08 -0.55 8.24 7.78 1xhjA7 VAL 73 HA -0.08 0.00 0.45 -0.75 4.13 3.75 1xhjA7 VAL 73 HB -0.14 -0.08 0.04 -0.04 2.12 1.90 1xhjA7 VAL 73 HG13 -0.14 0.06 0.05 -0.04 0.97 0.90 1xhjA7 VAL 73 HG23 -0.76 0.00 -0.17 -0.04 0.95 -0.02 1xhjA7 ILE 74 H -0.05 0.03 0.28 -0.55 8.25 7.96 1xhjA7 ILE 74 HA -0.03 0.23 0.93 -0.75 4.18 4.56 1xhjA7 ILE 74 HB -0.01 0.07 0.10 -0.04 1.89 2.01 1xhjA7 ILE 74 HG12 -0.03 0.20 -0.16 -0.04 1.49 1.47 1xhjA7 ILE 74 HG13 -0.03 -0.10 0.19 -0.04 1.21 1.24 1xhjA7 ILE 74 HG23 -0.01 -0.00 0.04 -0.04 0.93 0.91 1xhjA7 ILE 74 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 1xhjA7 GLU 75 H -0.01 0.29 0.38 -0.55 8.60 8.72 1xhjA7 GLU 75 HA 0.06 0.09 0.52 -0.75 4.29 4.22 1xhjA7 GLU 75 HB2 0.02 -0.03 -0.21 -0.04 2.09 1.82 1xhjA7 GLU 75 HB3 0.02 -0.06 -0.04 -0.04 1.99 1.87 1xhjA7 GLU 75 HG2 0.03 0.28 0.25 -0.04 2.34 2.86 1xhjA7 GLU 75 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1xhjA7 VAL 76 H 0.05 0.30 0.18 -0.55 8.24 8.22 1xhjA7 VAL 76 HA 0.03 0.14 0.61 -0.75 4.13 4.16 1xhjA7 VAL 76 HB 0.09 0.00 -0.07 -0.04 2.12 2.11 1xhjA7 VAL 76 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 1xhjA7 VAL 76 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.75 1xhjA7 GLU 77 H 0.02 0.53 0.06 -0.55 8.60 8.66 1xhjA7 GLU 77 HA 0.01 0.18 0.72 -0.75 4.29 4.45 1xhjA7 GLU 77 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 1xhjA7 GLU 77 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 1xhjA7 GLU 77 HG2 0.01 0.15 -0.10 -0.04 2.34 2.36 1xhjA7 GLU 77 HG3 0.02 -0.10 -0.68 -0.04 2.34 1.53 1xhjA7 GLN 78 H 0.01 0.23 -0.08 -0.55 8.47 8.08 1xhjA7 GLN 78 HA 0.01 0.13 0.81 -0.75 4.36 4.56 1xhjA7 GLN 78 HB2 -0.01 -0.00 -0.05 -0.04 2.15 2.05 1xhjA7 GLN 78 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1xhjA7 GLN 78 HG2 -0.03 -0.06 -0.27 -0.04 2.40 2.00 1xhjA7 GLN 78 HG3 -0.06 0.01 -0.15 -0.04 2.39 2.15 1xhjA7 GLN 78 HE21 -0.00 0.03 -0.42 -0.04 6.97 6.53 1xhjA7 GLN 78 HE22 0.02 -0.14 -0.50 -0.04 7.69 7.03 1xhjA7 VAL 79 H 0.04 0.54 0.17 -0.55 8.24 8.45 1xhjA7 VAL 79 HA 0.03 0.17 0.86 -0.75 4.13 4.44 1xhjA7 VAL 79 HB 0.01 -0.01 0.08 -0.04 2.12 2.16 1xhjA7 VAL 79 HG13 0.01 0.03 -0.20 -0.04 0.97 0.77 1xhjA7 VAL 79 HG23 0.04 0.04 -0.04 -0.04 0.95 0.95 1xhjA7 PHE 80 H 0.04 0.32 0.21 -0.55 8.34 8.36 1xhjA7 PHE 80 HA -0.07 0.17 0.37 -0.75 4.62 4.33 1xhjA7 PHE 80 HB2 -0.07 -0.15 -0.16 -0.04 3.15 2.73 1xhjA7 PHE 80 HB3 -0.09 -0.12 -0.17 -0.04 3.06 2.64 1xhjA7 PHE 80 HD2 -0.10 -0.07 -0.07 -0.04 7.28 7.01 1xhjA7 PHE 80 HE2 -0.26 -0.06 -0.05 -0.04 7.38 6.98 1xhjA7 PHE 80 HZ -1.15 0.01 0.01 -0.04 7.32 6.15 1xhjA7 LEU 81 H -1.73 0.21 0.01 -0.55 8.37 6.32 1xhjA7 LEU 81 HA -0.22 0.23 0.84 -0.75 4.35 4.45 1xhjA7 LEU 81 HB2 -0.25 0.09 0.14 -0.04 1.64 1.58 1xhjA7 LEU 81 HB3 -0.40 0.06 0.00 -0.04 1.64 1.26 1xhjA7 LEU 81 HG -0.86 -0.12 0.01 -0.04 1.64 0.63 1xhjA7 LEU 81 HD13 -0.22 0.03 0.04 -0.04 0.93 0.75 1xhjA7 LEU 81 HD23 -1.32 0.00 0.01 -0.04 0.89 -0.46 1xhjA7 GLU 82 H 0.02 0.21 -0.32 -0.55 8.60 7.96 1xhjA7 GLU 82 HA -0.04 0.16 0.72 -0.75 4.29 4.38 1xhjA7 GLU 82 HB2 0.22 -0.12 0.28 -0.04 2.09 2.43 1xhjA7 GLU 82 HB3 0.30 0.05 -0.06 -0.04 1.99 2.24 1xhjA7 GLU 82 HG2 0.22 -0.09 -0.18 -0.04 2.34 2.25 1xhjA7 GLU 82 HG3 0.26 0.06 -0.21 -0.04 2.34 2.41 1xhjA7 HIS 83 H 0.25 -0.00 0.16 -0.55 8.41 8.27 1xhjA7 HIS 83 HA 0.05 0.07 0.72 -0.75 4.63 4.72 1xhjA7 HIS 83 HB2 0.03 0.21 0.07 -0.04 3.26 3.53 1xhjA7 HIS 83 HB3 0.02 0.04 -0.02 -0.04 3.20 3.20 1xhjA7 HIS 83 HD2 0.05 -0.08 -0.04 -0.04 6.97 6.85 1xhjA7 HIS 83 HE1 0.01 0.09 -0.02 -0.04 7.75 7.78 1xhjA7 HIS 84 H 0.25 -0.03 0.19 -0.55 8.41 8.28 1xhjA7 HIS 84 HA 0.07 0.01 0.25 -0.75 4.63 4.20 1xhjA7 HIS 84 HB2 0.04 -0.09 -0.37 -0.04 3.26 2.80 1xhjA7 HIS 84 HB3 0.00 0.21 0.25 -0.04 3.20 3.62 1xhjA7 HIS 84 HD2 0.04 -0.02 -0.17 -0.04 6.97 6.78 1xhjA7 HIS 84 HE1 0.07 0.10 -0.04 -0.04 7.75 7.84 1xhjA7 HIS 85 H -0.87 0.05 0.04 -0.55 8.41 7.09 1xhjA7 HIS 85 HA -0.24 0.29 0.82 -0.75 4.63 4.74 1xhjA7 HIS 85 HB2 -0.22 0.08 -0.26 -0.04 3.26 2.82 1xhjA7 HIS 85 HB3 -0.41 -0.05 0.22 -0.04 3.20 2.91 1xhjA7 HIS 85 HD2 -0.05 0.06 0.00 -0.04 6.97 6.93 1xhjA7 HIS 85 HE1 0.04 0.02 -0.08 -0.04 7.75 7.69 1xhjA7 HIS 86 H -0.42 0.22 0.19 -0.55 8.41 7.86 1xhjA7 HIS 86 HA -0.12 0.16 0.42 -0.75 4.63 4.33 1xhjA7 HIS 86 HB2 -1.09 -0.03 -0.17 -0.04 3.26 1.93 1xhjA7 HIS 86 HB3 -0.25 -0.08 0.13 -0.04 3.20 2.96 1xhjA7 HIS 86 HD2 -0.09 -0.05 -0.11 -0.04 6.97 6.68 1xhjA7 HIS 86 HE1 -0.01 -0.05 0.02 -0.04 7.75 7.67 1xhjA7 HIS 87 H 0.15 0.23 0.07 -0.55 8.41 8.31 1xhjA7 HIS 87 HA 0.06 0.10 0.55 -0.75 4.63 4.59 1xhjA7 HIS 87 HB2 0.04 -0.03 0.04 -0.04 3.26 3.27 1xhjA7 HIS 87 HB3 0.01 0.09 0.04 -0.04 3.20 3.29 1xhjA7 HIS 87 HD2 0.01 0.04 0.02 -0.04 6.97 7.00 1xhjA7 HIS 87 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1xhjA7 HIS 88 H -0.05 -0.13 -0.79 -0.55 8.41 6.90 1xhjA7 HIS 88 HA 0.10 0.04 0.07 -0.75 4.63 4.09 1xhjA7 HIS 88 HB2 -0.12 -0.03 -0.41 -0.04 3.26 2.67 1xhjA7 HIS 88 HB3 -0.16 0.16 0.23 -0.04 3.20 3.40 1xhjA7 HIS 88 HD2 0.13 -0.02 -0.05 -0.04 6.97 7.00 1xhjA7 HIS 88 HE1 0.06 0.00 -0.00 -0.04 7.75 7.77