============================================================================= 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 -5.770 -10.800 1.427 -99.200 -91.000 PHE 22 1.000 8.044 6.371 9.856 -99.200 -91.000 HIS 45 0.900 -9.338 3.314 5.362 -99.200 -91.000 HIS 67 0.900 4.946 0.991 -9.921 -99.200 -91.000 PHE 80 1.000 -8.380 9.849 -2.328 -99.200 -91.000 HIS 83 0.900 -14.906 6.725 -6.239 -99.200 -91.000 HIS 84 0.900 -18.888 5.555 0.470 -99.200 -91.000 HIS 85 0.900 -15.988 -0.732 -2.444 -99.200 -91.000 HIS 86 0.900 -23.728 -1.593 -4.247 -99.200 -91.000 HIS 87 0.900 -18.269 -1.632 -8.001 -99.200 -91.000 HIS 88 0.900 -17.491 -6.614 -3.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhjA4 MET 1 HA 0.00 -0.09 0.13 -0.75 4.52 3.81 1xhjA4 MET 1 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.19 1xhjA4 MET 1 HB3 0.00 0.00 0.06 -0.04 2.03 2.05 1xhjA4 MET 1 HG2 0.00 -0.02 0.00 -0.04 2.63 2.57 1xhjA4 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 1xhjA4 MET 1 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 1xhjA4 PRO 2 HA 0.00 0.13 0.47 -0.51 4.44 4.53 1xhjA4 PRO 2 HB2 0.00 -0.15 0.14 -0.04 2.28 2.23 1xhjA4 PRO 2 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1xhjA4 PRO 2 HG2 0.00 -0.04 0.09 -0.04 2.03 2.05 1xhjA4 PRO 2 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 1xhjA4 PRO 2 HD2 0.00 -0.00 0.12 -0.04 3.68 3.75 1xhjA4 PRO 2 HD3 -0.00 0.30 0.15 -0.04 3.65 4.06 1xhjA4 THR 3 H 0.00 0.04 0.04 -0.55 8.28 7.81 1xhjA4 THR 3 HA 0.00 -0.06 0.37 -0.75 4.39 3.95 1xhjA4 THR 3 HB 0.00 0.14 0.03 -0.04 4.32 4.45 1xhjA4 THR 3 HG23 0.00 -0.05 0.05 -0.04 1.22 1.19 1xhjA4 GLU 4 H 0.01 0.08 0.12 -0.55 8.60 8.26 1xhjA4 GLU 4 HA 0.01 0.01 0.35 -0.75 4.29 3.91 1xhjA4 GLU 4 HB2 0.01 0.06 0.06 -0.04 2.09 2.18 1xhjA4 GLU 4 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 1xhjA4 GLU 4 HG2 0.00 -0.05 0.16 -0.04 2.34 2.41 1xhjA4 GLU 4 HG3 0.01 -0.08 0.10 -0.04 2.34 2.32 1xhjA4 ASN 5 H 0.01 -0.10 -0.28 -0.55 8.53 7.61 1xhjA4 ASN 5 HA 0.01 -0.03 0.24 -0.75 4.76 4.22 1xhjA4 ASN 5 HB2 0.01 -0.05 0.11 -0.04 2.88 2.91 1xhjA4 ASN 5 HB3 0.01 0.16 -0.12 -0.04 2.79 2.79 1xhjA4 ASN 5 HD21 0.01 0.35 -0.09 -0.04 7.03 7.26 1xhjA4 ASN 5 HD22 0.01 -0.19 -0.13 -0.04 7.74 7.38 1xhjA4 PRO 6 HA 0.02 -0.01 0.49 -0.51 4.44 4.44 1xhjA4 PRO 6 HB2 0.02 0.02 0.21 -0.04 2.28 2.49 1xhjA4 PRO 6 HB3 0.02 -0.00 0.11 -0.04 2.02 2.10 1xhjA4 PRO 6 HG2 0.01 0.06 0.11 -0.04 2.03 2.16 1xhjA4 PRO 6 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1xhjA4 PRO 6 HD2 0.01 0.18 0.14 -0.04 3.68 3.97 1xhjA4 PRO 6 HD3 0.01 0.06 0.18 -0.04 3.65 3.86 1xhjA4 THR 7 H 0.04 0.33 0.32 -0.55 8.28 8.42 1xhjA4 THR 7 HA 0.03 0.18 0.38 -0.75 4.39 4.24 1xhjA4 THR 7 HB 0.11 -0.21 0.03 -0.04 4.32 4.21 1xhjA4 THR 7 HG23 0.06 -0.03 0.13 -0.04 1.22 1.34 1xhjA4 MET 8 H 0.04 0.20 0.17 -0.55 8.47 8.32 1xhjA4 MET 8 HA -0.00 0.13 0.40 -0.75 4.52 4.29 1xhjA4 MET 8 HB2 -0.02 -0.07 0.16 -0.04 2.15 2.18 1xhjA4 MET 8 HB3 -0.09 0.01 -0.02 -0.04 2.03 1.89 1xhjA4 MET 8 HG2 -0.01 0.04 0.12 -0.04 2.63 2.74 1xhjA4 MET 8 HG3 -0.03 0.07 0.06 -0.04 2.56 2.61 1xhjA4 MET 8 HE3 -0.02 0.04 0.03 -0.04 2.10 2.10 1xhjA4 PHE 9 H 0.14 0.11 -0.15 -0.55 8.34 7.89 1xhjA4 PHE 9 HA 0.00 0.01 0.29 -0.75 4.62 4.17 1xhjA4 PHE 9 HB2 0.00 -0.03 0.04 -0.04 3.15 3.11 1xhjA4 PHE 9 HB3 0.00 0.09 -0.12 -0.04 3.06 2.99 1xhjA4 PHE 9 HD2 0.00 -0.01 0.02 -0.04 7.28 7.25 1xhjA4 PHE 9 HE2 0.01 0.02 -0.01 -0.04 7.38 7.36 1xhjA4 PHE 9 HZ 0.01 0.11 -0.10 -0.04 7.32 7.30 1xhjA4 ASP 10 H 0.14 0.20 -0.63 -0.55 8.40 7.56 1xhjA4 ASP 10 HA 0.09 0.02 0.37 -0.75 4.63 4.35 1xhjA4 ASP 10 HB2 0.06 -0.09 0.06 -0.04 2.71 2.69 1xhjA4 ASP 10 HB3 0.04 0.18 -0.00 -0.04 2.70 2.88 1xhjA4 GLN 11 H 0.03 0.40 -0.01 -0.55 8.47 8.34 1xhjA4 GLN 11 HA 0.02 0.03 0.42 -0.75 4.36 4.07 1xhjA4 GLN 11 HB2 0.01 0.11 0.13 -0.04 2.15 2.36 1xhjA4 GLN 11 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.01 1xhjA4 GLN 11 HG2 0.00 -0.06 0.03 -0.04 2.40 2.33 1xhjA4 GLN 11 HG3 0.01 0.03 0.04 -0.04 2.39 2.42 1xhjA4 GLN 11 HE21 -0.00 -0.07 -0.08 -0.04 6.97 6.78 1xhjA4 GLN 11 HE22 -0.01 0.06 -0.03 -0.04 7.69 7.67 1xhjA4 VAL 12 H -0.01 0.63 0.00 -0.55 8.24 8.30 1xhjA4 VAL 12 HA -0.02 0.02 0.35 -0.75 4.13 3.72 1xhjA4 VAL 12 HB -0.08 -0.02 -0.04 -0.04 2.12 1.93 1xhjA4 VAL 12 HG13 -0.08 0.05 -0.05 -0.04 0.97 0.84 1xhjA4 VAL 12 HG23 -0.15 0.05 -0.06 -0.04 0.95 0.75 1xhjA4 ALA 13 H 0.04 0.47 -0.15 -0.55 8.40 8.21 1xhjA4 ALA 13 HA 0.05 -0.06 0.35 -0.75 4.34 3.93 1xhjA4 ALA 13 HB3 0.13 0.01 0.13 -0.04 1.41 1.63 1xhjA4 GLU 14 H 0.04 0.48 -0.41 -0.55 8.60 8.17 1xhjA4 GLU 14 HA 0.03 -0.02 0.44 -0.75 4.29 3.98 1xhjA4 GLU 14 HB2 0.03 0.14 0.16 -0.04 2.09 2.38 1xhjA4 GLU 14 HB3 0.02 0.03 0.25 -0.04 1.99 2.25 1xhjA4 GLU 14 HG2 0.01 -0.03 -0.12 -0.04 2.34 2.16 1xhjA4 GLU 14 HG3 0.02 -0.04 0.02 -0.04 2.34 2.30 1xhjA4 VAL 15 H 0.01 0.97 0.17 -0.55 8.24 8.84 1xhjA4 VAL 15 HA 0.01 0.00 0.42 -0.75 4.13 3.81 1xhjA4 VAL 15 HB -0.00 -0.00 0.14 -0.04 2.12 2.21 1xhjA4 VAL 15 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.82 1xhjA4 VAL 15 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 1xhjA4 ILE 16 H 0.01 0.81 0.02 -0.55 8.25 8.54 1xhjA4 ILE 16 HA 0.02 -0.03 0.37 -0.75 4.18 3.78 1xhjA4 ILE 16 HB 0.02 0.09 0.07 -0.04 1.89 2.03 1xhjA4 ILE 16 HG12 0.00 -0.06 -0.04 -0.04 1.49 1.35 1xhjA4 ILE 16 HG13 -0.00 0.01 0.06 -0.04 1.21 1.23 1xhjA4 ILE 16 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.74 1xhjA4 ILE 16 HD13 -0.02 -0.04 -0.24 -0.04 0.88 0.54 1xhjA4 GLU 17 H 0.03 0.61 -0.15 -0.55 8.60 8.53 1xhjA4 GLU 17 HA 0.03 -0.06 0.40 -0.75 4.29 3.90 1xhjA4 GLU 17 HB2 0.03 -0.02 0.19 -0.04 2.09 2.26 1xhjA4 GLU 17 HB3 0.03 0.17 0.24 -0.04 1.99 2.39 1xhjA4 GLU 17 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 1xhjA4 GLU 17 HG3 0.02 -0.07 0.07 -0.04 2.34 2.32 1xhjA4 ARG 18 H 0.02 0.48 -0.33 -0.55 8.46 8.07 1xhjA4 ARG 18 HA 0.02 -0.00 0.48 -0.75 4.34 4.09 1xhjA4 ARG 18 HB2 0.01 0.20 0.24 -0.04 1.90 2.31 1xhjA4 ARG 18 HB3 0.01 -0.09 0.01 -0.04 1.80 1.69 1xhjA4 ARG 18 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 1xhjA4 ARG 18 HG3 0.02 0.04 0.07 -0.04 1.67 1.76 1xhjA4 ARG 18 HD2 0.01 0.09 -0.18 -0.04 3.22 3.09 1xhjA4 ARG 18 HD3 0.00 -0.05 0.00 -0.04 3.22 3.13 1xhjA4 LEU 19 H 0.03 0.55 0.01 -0.55 8.37 8.41 1xhjA4 LEU 19 HA 0.06 0.00 0.52 -0.75 4.35 4.18 1xhjA4 LEU 19 HB2 0.03 0.10 0.13 -0.04 1.64 1.86 1xhjA4 LEU 19 HB3 0.06 -0.12 0.04 -0.04 1.64 1.59 1xhjA4 LEU 19 HG 0.00 0.04 0.02 -0.04 1.64 1.67 1xhjA4 LEU 19 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1xhjA4 LEU 19 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.80 1xhjA4 ARG 20 H 0.04 0.62 -0.22 -0.55 8.46 8.36 1xhjA4 ARG 20 HA 0.05 -0.07 0.35 -0.75 4.34 3.92 1xhjA4 ARG 20 HB2 0.04 0.38 0.20 -0.04 1.90 2.47 1xhjA4 ARG 20 HB3 0.03 -0.06 -0.00 -0.04 1.80 1.73 1xhjA4 ARG 20 HG2 0.03 -0.10 0.05 -0.04 1.67 1.61 1xhjA4 ARG 20 HG3 0.03 0.05 -0.07 -0.04 1.67 1.64 1xhjA4 ARG 20 HD2 0.03 0.02 0.04 -0.04 3.22 3.26 1xhjA4 ARG 20 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1xhjA4 PRO 21 HA 0.03 0.01 0.34 -0.51 4.44 4.31 1xhjA4 PRO 21 HB2 0.08 0.01 -0.01 -0.04 2.28 2.33 1xhjA4 PRO 21 HB3 0.04 -0.01 0.10 -0.04 2.02 2.10 1xhjA4 PRO 21 HG2 0.07 0.21 0.10 -0.04 2.03 2.38 1xhjA4 PRO 21 HG3 0.04 -0.00 0.10 -0.04 2.03 2.13 1xhjA4 PRO 21 HD2 0.05 0.20 -0.38 -0.04 3.68 3.52 1xhjA4 PRO 21 HD3 0.04 0.09 0.12 -0.04 3.65 3.85 1xhjA4 PHE 22 H 0.19 0.28 -0.22 -0.55 8.34 8.04 1xhjA4 PHE 22 HA 0.01 0.03 0.55 -0.75 4.62 4.46 1xhjA4 PHE 22 HB2 0.00 0.01 0.12 -0.04 3.15 3.24 1xhjA4 PHE 22 HB3 0.00 0.06 0.13 -0.04 3.06 3.21 1xhjA4 PHE 22 HD2 0.00 0.01 -0.12 -0.04 7.28 7.13 1xhjA4 PHE 22 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1xhjA4 PHE 22 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 1xhjA4 LEU 23 H 0.18 1.09 0.11 -0.55 8.37 9.21 1xhjA4 LEU 23 HA 0.14 -0.17 0.39 -0.75 4.35 3.96 1xhjA4 LEU 23 HB2 0.10 0.01 -0.14 -0.04 1.64 1.56 1xhjA4 LEU 23 HB3 0.06 0.14 0.02 -0.04 1.64 1.81 1xhjA4 LEU 23 HG 0.06 -0.08 -0.18 -0.04 1.64 1.40 1xhjA4 LEU 23 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.88 1xhjA4 LEU 23 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.69 1xhjA4 LEU 24 H 0.04 0.94 0.02 -0.55 8.37 8.82 1xhjA4 LEU 24 HA 0.02 -0.15 0.01 -0.75 4.35 3.48 1xhjA4 LEU 24 HB2 0.02 0.09 -0.02 -0.04 1.64 1.68 1xhjA4 LEU 24 HB3 -0.01 0.04 -0.03 -0.04 1.64 1.60 1xhjA4 LEU 24 HG 0.02 -0.07 -0.08 -0.04 1.64 1.47 1xhjA4 LEU 24 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 1xhjA4 LEU 24 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.66 1xhjA4 ARG 25 H -0.07 0.30 -0.48 -0.55 8.46 7.66 1xhjA4 ARG 25 HA -0.08 -0.03 0.39 -0.75 4.34 3.87 1xhjA4 ARG 25 HB2 -0.35 0.21 0.25 -0.04 1.90 1.97 1xhjA4 ARG 25 HB3 -0.23 -0.09 0.04 -0.04 1.80 1.48 1xhjA4 ARG 25 HG2 -0.09 0.05 0.12 -0.04 1.67 1.71 1xhjA4 ARG 25 HG3 -0.18 -0.02 0.11 -0.04 1.67 1.54 1xhjA4 ARG 25 HD2 -0.08 -0.01 0.06 -0.04 3.22 3.14 1xhjA4 ARG 25 HD3 -0.06 -0.03 0.03 -0.04 3.22 3.11 1xhjA4 ASP 26 H -0.17 0.38 0.06 -0.55 8.40 8.13 1xhjA4 ASP 26 HA -0.05 0.14 0.89 -0.75 4.63 4.85 1xhjA4 ASP 26 HB2 -0.04 -0.01 0.14 -0.04 2.71 2.76 1xhjA4 ASP 26 HB3 -0.01 -0.06 0.01 -0.04 2.70 2.60 1xhjA4 GLY 27 H 0.02 0.13 0.23 -0.55 8.43 8.27 1xhjA4 GLY 27 HA2 0.03 -0.02 0.49 -0.51 4.01 4.00 1xhjA4 GLY 27 HA3 0.05 -0.09 0.32 -0.51 4.01 3.78 1xhjA4 GLY 28 H 0.01 0.26 -0.62 -0.55 8.43 7.53 1xhjA4 GLY 28 HA2 0.02 0.17 0.27 -0.51 4.01 3.96 1xhjA4 GLY 28 HA3 0.03 -0.09 0.28 -0.51 4.01 3.73 1xhjA4 ASP 29 H 0.07 0.34 0.08 -0.55 8.40 8.34 1xhjA4 ASP 29 HA 0.06 0.14 0.85 -0.75 4.63 4.93 1xhjA4 ASP 29 HB2 0.08 0.06 0.11 -0.04 2.71 2.92 1xhjA4 ASP 29 HB3 0.07 0.06 -0.04 -0.04 2.70 2.75 1xhjA4 CYS 30 H 0.07 0.16 0.11 -0.55 8.50 8.29 1xhjA4 CYS 30 HA 0.12 0.28 0.95 -0.75 4.58 5.18 1xhjA4 CYS 30 HB2 0.03 -0.02 -0.09 -0.04 2.97 2.85 1xhjA4 CYS 30 HB3 0.01 -0.06 -0.03 -0.04 2.97 2.84 1xhjA4 THR 31 H 0.09 0.20 0.19 -0.55 8.28 8.22 1xhjA4 THR 31 HA 0.07 0.08 0.68 -0.75 4.39 4.47 1xhjA4 THR 31 HB 0.29 0.00 -0.01 -0.04 4.32 4.56 1xhjA4 THR 31 HG23 0.07 -0.01 -0.22 -0.04 1.22 1.02 1xhjA4 LEU 32 H 0.04 0.17 0.05 -0.55 8.37 8.08 1xhjA4 LEU 32 HA -0.03 0.15 0.62 -0.75 4.35 4.33 1xhjA4 LEU 32 HB2 -0.12 -0.00 0.03 -0.04 1.64 1.51 1xhjA4 LEU 32 HB3 -0.06 0.01 0.13 -0.04 1.64 1.67 1xhjA4 LEU 32 HG -0.21 -0.01 -0.42 -0.04 1.64 0.96 1xhjA4 LEU 32 HD13 -0.15 -0.04 -0.08 -0.04 0.93 0.62 1xhjA4 LEU 32 HD23 -0.88 -0.02 -0.12 -0.04 0.89 -0.17 1xhjA4 VAL 33 H 0.00 0.30 0.17 -0.55 8.24 8.17 1xhjA4 VAL 33 HA 0.08 0.13 0.55 -0.75 4.13 4.14 1xhjA4 VAL 33 HB 0.06 0.04 -0.08 -0.04 2.12 2.09 1xhjA4 VAL 33 HG13 -0.03 0.03 -0.19 -0.04 0.97 0.74 1xhjA4 VAL 33 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.82 1xhjA4 ASP 34 H -0.03 0.25 0.04 -0.55 8.40 8.11 1xhjA4 ASP 34 HA 0.06 0.09 0.50 -0.75 4.63 4.52 1xhjA4 ASP 34 HB2 -0.03 0.07 -0.40 -0.04 2.71 2.31 1xhjA4 ASP 34 HB3 -0.05 -0.04 -0.06 -0.04 2.70 2.51 1xhjA4 VAL 35 H 0.04 0.21 0.13 -0.55 8.24 8.06 1xhjA4 VAL 35 HA -0.10 0.13 0.83 -0.75 4.13 4.23 1xhjA4 VAL 35 HB -0.35 0.02 -0.04 -0.04 2.12 1.70 1xhjA4 VAL 35 HG13 0.16 0.00 0.05 -0.04 0.97 1.14 1xhjA4 VAL 35 HG23 -0.07 -0.04 -0.10 -0.04 0.95 0.70 1xhjA4 GLU 36 H -0.05 0.15 -0.27 -0.55 8.60 7.89 1xhjA4 GLU 36 HA -0.01 0.13 0.59 -0.75 4.29 4.24 1xhjA4 GLU 36 HB2 -0.03 0.09 -0.27 -0.04 2.09 1.84 1xhjA4 GLU 36 HB3 -0.03 0.14 0.07 -0.04 1.99 2.13 1xhjA4 GLU 36 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 1xhjA4 GLU 36 HG3 -0.02 -0.09 -0.09 -0.04 2.34 2.10 1xhjA4 ASP 37 H -0.01 0.18 -0.02 -0.55 8.40 8.00 1xhjA4 ASP 37 HA -0.02 0.08 0.38 -0.75 4.63 4.32 1xhjA4 ASP 37 HB2 -0.02 0.04 0.00 -0.04 2.71 2.69 1xhjA4 ASP 37 HB3 -0.02 0.09 0.10 -0.04 2.70 2.83 1xhjA4 GLY 38 H -0.03 0.20 0.51 -0.55 8.43 8.57 1xhjA4 GLY 38 HA2 -0.04 0.22 0.86 -0.51 4.01 4.54 1xhjA4 GLY 38 HA3 -0.04 -0.01 0.36 -0.51 4.01 3.81 1xhjA4 ILE 39 H -0.03 0.40 0.29 -0.55 8.25 8.37 1xhjA4 ILE 39 HA -0.02 0.39 0.67 -0.75 4.18 4.46 1xhjA4 ILE 39 HB -0.03 -0.01 0.27 -0.04 1.89 2.08 1xhjA4 ILE 39 HG12 -0.02 0.04 0.06 -0.04 1.49 1.54 1xhjA4 ILE 39 HG13 -0.02 -0.14 0.01 -0.04 1.21 1.02 1xhjA4 ILE 39 HG23 -0.02 0.04 0.05 -0.04 0.93 0.96 1xhjA4 ILE 39 HD13 -0.02 -0.04 0.13 -0.04 0.88 0.91 1xhjA4 VAL 40 H -0.04 0.43 -0.34 -0.55 8.24 7.74 1xhjA4 VAL 40 HA -0.06 0.07 0.68 -0.75 4.13 4.07 1xhjA4 VAL 40 HB -0.05 0.05 0.05 -0.04 2.12 2.12 1xhjA4 VAL 40 HG13 -0.08 0.04 -0.17 -0.04 0.97 0.72 1xhjA4 VAL 40 HG23 -0.10 -0.08 -0.08 -0.04 0.95 0.65 1xhjA4 LYS 41 H -0.05 0.42 0.35 -0.55 8.42 8.58 1xhjA4 LYS 41 HA -0.02 0.12 0.75 -0.75 4.32 4.41 1xhjA4 LYS 41 HB2 -0.04 -0.02 0.17 -0.04 1.87 1.93 1xhjA4 LYS 41 HB3 -0.03 0.02 0.05 -0.04 1.79 1.79 1xhjA4 LYS 41 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1xhjA4 LYS 41 HG3 -0.02 0.05 -0.10 -0.04 1.46 1.35 1xhjA4 LYS 41 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.59 1xhjA4 LYS 41 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.52 1xhjA4 LYS 41 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1xhjA4 LYS 41 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.86 1xhjA4 LEU 42 H -0.02 0.31 0.34 -0.55 8.37 8.46 1xhjA4 LEU 42 HA -0.01 0.11 0.92 -0.75 4.35 4.62 1xhjA4 LEU 42 HB2 -0.04 0.20 0.12 -0.04 1.64 1.87 1xhjA4 LEU 42 HB3 -0.04 -0.09 0.01 -0.04 1.64 1.48 1xhjA4 LEU 42 HG -0.04 0.17 -0.26 -0.04 1.64 1.47 1xhjA4 LEU 42 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.72 1xhjA4 LEU 42 HD23 -0.01 -0.01 -0.22 -0.04 0.89 0.60 1xhjA4 GLN 43 H 0.01 0.18 0.22 -0.55 8.47 8.33 1xhjA4 GLN 43 HA -0.10 0.28 0.79 -0.75 4.36 4.58 1xhjA4 GLN 43 HB2 0.09 -0.03 -0.22 -0.04 2.15 1.95 1xhjA4 GLN 43 HB3 0.24 -0.03 0.03 -0.04 2.02 2.21 1xhjA4 GLN 43 HG2 -0.24 0.09 -0.20 -0.04 2.40 2.00 1xhjA4 GLN 43 HG3 0.01 0.09 -0.12 -0.04 2.39 2.33 1xhjA4 GLN 43 HE21 0.15 -0.04 -0.08 -0.04 6.97 6.96 1xhjA4 GLN 43 HE22 0.13 -0.04 -0.05 -0.04 7.69 7.69 1xhjA4 LEU 44 H -0.29 0.44 0.16 -0.55 8.37 8.14 1xhjA4 LEU 44 HA -0.14 0.17 0.68 -0.75 4.35 4.30 1xhjA4 LEU 44 HB2 -0.34 0.07 0.04 -0.04 1.64 1.37 1xhjA4 LEU 44 HB3 -0.17 -0.10 -0.08 -0.04 1.64 1.25 1xhjA4 LEU 44 HG -0.12 -0.04 -0.10 -0.04 1.64 1.34 1xhjA4 LEU 44 HD13 -0.15 0.00 -0.08 -0.04 0.93 0.66 1xhjA4 LEU 44 HD23 -0.02 0.07 -0.13 -0.04 0.89 0.76 1xhjA4 HIS 45 H -0.01 0.39 0.13 -0.55 8.41 8.37 1xhjA4 HIS 45 HA 0.04 -0.04 0.59 -0.75 4.63 4.47 1xhjA4 HIS 45 HB2 0.02 0.05 0.12 -0.04 3.26 3.40 1xhjA4 HIS 45 HB3 0.03 -0.07 0.08 -0.04 3.20 3.20 1xhjA4 HIS 45 HD2 0.01 0.01 -0.44 -0.04 6.97 6.50 1xhjA4 HIS 45 HE1 0.03 -0.05 -0.12 -0.04 7.75 7.57 1xhjA4 GLY 46 H 0.06 0.11 -0.12 -0.55 8.43 7.93 1xhjA4 GLY 46 HA2 0.06 0.21 0.73 -0.51 4.01 4.50 1xhjA4 GLY 46 HA3 0.04 0.09 0.33 -0.51 4.01 3.96 1xhjA4 ALA 47 H 0.07 0.11 -0.06 -0.55 8.40 7.97 1xhjA4 ALA 47 HA 0.05 -0.02 0.40 -0.75 4.34 4.02 1xhjA4 ALA 47 HB3 0.03 0.04 0.04 -0.04 1.41 1.49 1xhjA4 CYS 48 H 0.07 0.13 0.10 -0.55 8.50 8.24 1xhjA4 CYS 48 HA 0.11 0.02 0.29 -0.75 4.58 4.25 1xhjA4 CYS 48 HB2 0.04 0.08 0.03 -0.04 2.97 3.09 1xhjA4 CYS 48 HB3 0.04 0.03 -0.00 -0.04 2.97 2.99 1xhjA4 GLY 49 H 0.03 -0.04 -0.33 -0.55 8.43 7.55 1xhjA4 GLY 49 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 1xhjA4 GLY 49 HA3 0.01 -0.00 0.39 -0.51 4.01 3.89 1xhjA4 THR 50 H -0.01 -0.09 0.29 -0.55 8.28 7.92 1xhjA4 THR 50 HA -0.04 0.15 0.64 -0.75 4.39 4.38 1xhjA4 THR 50 HB -0.02 0.04 -0.23 -0.04 4.32 4.07 1xhjA4 THR 50 HG23 -0.02 -0.04 -0.07 -0.04 1.22 1.06 1xhjA4 CYS 51 H -0.02 -0.10 0.16 -0.55 8.50 8.00 1xhjA4 CYS 51 HA -0.05 0.20 0.63 -0.75 4.58 4.60 1xhjA4 CYS 51 HB2 -0.02 0.02 0.15 -0.04 2.97 3.08 1xhjA4 CYS 51 HB3 -0.03 0.10 -0.14 -0.04 2.97 2.86 1xhjA4 PRO 52 HA 0.02 -0.01 0.46 -0.51 4.44 4.40 1xhjA4 PRO 52 HB2 0.08 -0.13 0.12 -0.04 2.28 2.30 1xhjA4 PRO 52 HB3 0.05 0.14 0.15 -0.04 2.02 2.32 1xhjA4 PRO 52 HG2 0.07 -0.00 0.07 -0.04 2.03 2.13 1xhjA4 PRO 52 HG3 0.06 0.28 0.07 -0.04 2.03 2.40 1xhjA4 PRO 52 HD2 -0.05 0.22 -0.09 -0.04 3.68 3.72 1xhjA4 PRO 52 HD3 -0.01 -0.18 0.25 -0.04 3.65 3.68 1xhjA4 SER 53 H 0.01 0.14 0.33 -0.55 8.46 8.40 1xhjA4 SER 53 HA 0.02 0.19 0.71 -0.75 4.49 4.65 1xhjA4 SER 53 HB2 0.01 0.12 0.16 -0.04 3.95 4.19 1xhjA4 SER 53 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 1xhjA4 SER 54 H 0.02 0.04 0.06 -0.55 8.46 8.03 1xhjA4 SER 54 HA 0.02 0.16 0.58 -0.75 4.49 4.50 1xhjA4 SER 54 HB2 0.02 0.10 0.05 -0.04 3.95 4.08 1xhjA4 SER 54 HB3 0.02 0.01 0.12 -0.04 3.93 4.04 1xhjA4 THR 55 H 0.04 0.05 -0.14 -0.55 8.28 7.68 1xhjA4 THR 55 HA 0.03 0.13 0.35 -0.75 4.39 4.15 1xhjA4 THR 55 HB 0.13 0.07 -0.03 -0.04 4.32 4.45 1xhjA4 THR 55 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 1xhjA4 ILE 56 H 0.06 0.19 -0.44 -0.55 8.25 7.51 1xhjA4 ILE 56 HA 0.05 0.05 0.34 -0.75 4.18 3.87 1xhjA4 ILE 56 HB 0.03 0.09 0.03 -0.04 1.89 2.01 1xhjA4 ILE 56 HG12 0.11 -0.04 0.01 -0.04 1.49 1.53 1xhjA4 ILE 56 HG13 0.08 0.11 0.08 -0.04 1.21 1.43 1xhjA4 ILE 56 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 1xhjA4 ILE 56 HD13 0.03 0.00 0.01 -0.04 0.88 0.88 1xhjA4 THR 57 H 0.02 0.24 -0.34 -0.55 8.28 7.65 1xhjA4 THR 57 HA 0.01 0.04 0.38 -0.75 4.39 4.06 1xhjA4 THR 57 HB 0.01 0.10 0.18 -0.04 4.32 4.58 1xhjA4 THR 57 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 1xhjA4 LEU 58 H 0.02 0.62 -0.13 -0.55 8.37 8.33 1xhjA4 LEU 58 HA 0.01 0.02 0.37 -0.75 4.35 4.00 1xhjA4 LEU 58 HB2 0.02 0.12 0.10 -0.04 1.64 1.84 1xhjA4 LEU 58 HB3 0.01 0.03 0.10 -0.04 1.64 1.74 1xhjA4 LEU 58 HG 0.03 0.03 0.01 -0.04 1.64 1.67 1xhjA4 LEU 58 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1xhjA4 LEU 58 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1xhjA4 LYS 59 H -0.00 0.71 -0.06 -0.55 8.42 8.51 1xhjA4 LYS 59 HA -0.03 -0.02 0.33 -0.75 4.32 3.85 1xhjA4 LYS 59 HB2 -0.04 0.10 0.11 -0.04 1.87 2.00 1xhjA4 LYS 59 HB3 -0.02 0.08 0.11 -0.04 1.79 1.92 1xhjA4 LYS 59 HG2 -0.04 -0.06 -0.12 -0.04 1.46 1.19 1xhjA4 LYS 59 HG3 -0.08 -0.03 -0.01 -0.04 1.46 1.30 1xhjA4 LYS 59 HD2 -0.03 0.01 -0.06 -0.04 1.69 1.58 1xhjA4 LYS 59 HD3 -0.07 -0.03 -0.04 -0.04 1.68 1.50 1xhjA4 LYS 59 HE2 -0.11 0.05 -0.02 -0.04 2.99 2.87 1xhjA4 LYS 59 HE3 -0.15 -0.02 -0.05 -0.04 2.99 2.72 1xhjA4 ALA 60 H -0.01 0.52 -0.20 -0.55 8.40 8.16 1xhjA4 ALA 60 HA -0.05 -0.04 0.37 -0.75 4.34 3.86 1xhjA4 ALA 60 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 1xhjA4 GLY 61 H -0.02 0.40 -0.53 -0.55 8.43 7.73 1xhjA4 GLY 61 HA2 -0.02 -0.01 0.44 -0.51 4.01 3.90 1xhjA4 GLY 61 HA3 -0.01 0.05 0.34 -0.51 4.01 3.89 1xhjA4 ILE 62 H -0.02 0.56 0.03 -0.55 8.25 8.27 1xhjA4 ILE 62 HA -0.02 0.02 0.40 -0.75 4.18 3.83 1xhjA4 ILE 62 HB -0.02 -0.00 0.00 -0.04 1.89 1.83 1xhjA4 ILE 62 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.45 1xhjA4 ILE 62 HG13 -0.02 0.20 0.14 -0.04 1.21 1.50 1xhjA4 ILE 62 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1xhjA4 ILE 62 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 1xhjA4 GLU 63 H -0.06 0.61 -0.05 -0.55 8.60 8.55 1xhjA4 GLU 63 HA -0.09 -0.03 0.31 -0.75 4.29 3.73 1xhjA4 GLU 63 HB2 -0.10 0.06 0.06 -0.04 2.09 2.07 1xhjA4 GLU 63 HB3 -0.18 0.07 0.10 -0.04 1.99 1.93 1xhjA4 GLU 63 HG2 -0.93 -0.02 -0.15 -0.04 2.34 1.20 1xhjA4 GLU 63 HG3 -0.08 -0.05 -0.02 -0.04 2.34 2.15 1xhjA4 ARG 64 H -0.14 0.52 -0.20 -0.55 8.46 8.09 1xhjA4 ARG 64 HA -0.20 -0.02 0.37 -0.75 4.34 3.74 1xhjA4 ARG 64 HB2 -0.06 0.17 0.18 -0.04 1.90 2.15 1xhjA4 ARG 64 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.66 1xhjA4 ARG 64 HG2 -0.09 -0.07 0.05 -0.04 1.67 1.53 1xhjA4 ARG 64 HG3 -0.11 0.09 0.13 -0.04 1.67 1.74 1xhjA4 ARG 64 HD2 -0.04 -0.06 0.01 -0.04 3.22 3.08 1xhjA4 ARG 64 HD3 -0.04 0.07 -0.02 -0.04 3.22 3.19 1xhjA4 ALA 65 H -0.05 0.52 -0.14 -0.55 8.40 8.19 1xhjA4 ALA 65 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 1xhjA4 ALA 65 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 1xhjA4 LEU 66 H -0.00 0.91 -0.08 -0.55 8.37 8.65 1xhjA4 LEU 66 HA 0.04 -0.02 0.34 -0.75 4.35 3.96 1xhjA4 LEU 66 HB2 0.12 0.13 0.15 -0.04 1.64 2.00 1xhjA4 LEU 66 HB3 0.11 -0.05 -0.05 -0.04 1.64 1.61 1xhjA4 LEU 66 HG 0.01 0.07 -0.02 -0.04 1.64 1.66 1xhjA4 LEU 66 HD13 0.02 -0.05 -0.26 -0.04 0.93 0.60 1xhjA4 LEU 66 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 1xhjA4 HIS 67 H 0.21 0.73 -0.01 -0.55 8.41 8.79 1xhjA4 HIS 67 HA -0.01 0.09 0.25 -0.75 4.63 4.20 1xhjA4 HIS 67 HB2 -0.01 0.13 0.12 -0.04 3.26 3.46 1xhjA4 HIS 67 HB3 -0.01 -0.08 0.00 -0.04 3.20 3.07 1xhjA4 HIS 67 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.88 1xhjA4 HIS 67 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.63 1xhjA4 GLU 68 H 0.08 0.52 -0.32 -0.55 8.60 8.33 1xhjA4 GLU 68 HA 0.04 -0.01 0.42 -0.75 4.29 3.98 1xhjA4 GLU 68 HB2 0.02 0.11 0.13 -0.04 2.09 2.32 1xhjA4 GLU 68 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 1xhjA4 GLU 68 HG2 0.02 -0.04 0.05 -0.04 2.34 2.32 1xhjA4 GLU 68 HG3 0.01 -0.06 -0.00 -0.04 2.34 2.25 1xhjA4 GLU 69 H 0.03 0.63 -0.03 -0.55 8.60 8.68 1xhjA4 GLU 69 HA 0.01 0.02 0.56 -0.75 4.29 4.13 1xhjA4 GLU 69 HB2 0.01 0.09 0.11 -0.04 2.09 2.26 1xhjA4 GLU 69 HB3 0.00 -0.08 0.11 -0.04 1.99 1.97 1xhjA4 GLU 69 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1xhjA4 GLU 69 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.24 1xhjA4 VAL 70 H 0.03 0.24 -0.69 -0.55 8.24 7.27 1xhjA4 VAL 70 HA -0.01 0.08 0.56 -0.75 4.13 4.00 1xhjA4 VAL 70 HB 0.01 0.03 0.02 -0.04 2.12 2.14 1xhjA4 VAL 70 HG13 -0.03 -0.05 -0.06 -0.04 0.97 0.80 1xhjA4 VAL 70 HG23 -0.00 -0.03 -0.19 -0.04 0.95 0.69 1xhjA4 PRO 71 HA -0.06 -0.03 0.66 -0.51 4.44 4.51 1xhjA4 PRO 71 HB2 -0.02 -0.06 0.07 -0.04 2.28 2.23 1xhjA4 PRO 71 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.09 1xhjA4 PRO 71 HG2 -0.00 -0.07 0.10 -0.04 2.03 2.02 1xhjA4 PRO 71 HG3 0.01 0.19 0.16 -0.04 2.03 2.35 1xhjA4 PRO 71 HD2 -0.01 0.01 0.10 -0.04 3.68 3.74 1xhjA4 PRO 71 HD3 0.00 0.18 -0.28 -0.04 3.65 3.51 1xhjA4 GLY 72 H -0.12 0.03 0.29 -0.55 8.43 8.09 1xhjA4 GLY 72 HA2 -0.05 0.01 0.29 -0.51 4.01 3.75 1xhjA4 GLY 72 HA3 -0.05 0.17 0.72 -0.51 4.01 4.34 1xhjA4 VAL 73 H -0.18 0.01 0.20 -0.55 8.24 7.72 1xhjA4 VAL 73 HA -0.09 0.02 0.43 -0.75 4.13 3.73 1xhjA4 VAL 73 HB -0.14 -0.06 0.05 -0.04 2.12 1.93 1xhjA4 VAL 73 HG13 -0.17 0.05 0.06 -0.04 0.97 0.88 1xhjA4 VAL 73 HG23 -0.66 -0.01 -0.08 -0.04 0.95 0.16 1xhjA4 ILE 74 H -0.06 0.03 0.11 -0.55 8.25 7.78 1xhjA4 ILE 74 HA -0.04 0.22 0.78 -0.75 4.18 4.38 1xhjA4 ILE 74 HB -0.03 -0.05 0.07 -0.04 1.89 1.84 1xhjA4 ILE 74 HG12 -0.04 -0.10 0.12 -0.04 1.49 1.43 1xhjA4 ILE 74 HG13 -0.03 -0.04 0.05 -0.04 1.21 1.14 1xhjA4 ILE 74 HG23 -0.02 0.01 -0.00 -0.04 0.93 0.88 1xhjA4 ILE 74 HD13 -0.04 0.05 -0.16 -0.04 0.88 0.70 1xhjA4 GLU 75 H -0.03 0.09 -0.08 -0.55 8.60 8.04 1xhjA4 GLU 75 HA 0.01 0.07 0.51 -0.75 4.29 4.13 1xhjA4 GLU 75 HB2 -0.00 0.05 -0.34 -0.04 2.09 1.76 1xhjA4 GLU 75 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.96 1xhjA4 GLU 75 HG2 0.01 0.14 -0.04 -0.04 2.34 2.40 1xhjA4 GLU 75 HG3 0.01 0.04 0.10 -0.04 2.34 2.45 1xhjA4 VAL 76 H 0.03 0.10 0.08 -0.55 8.24 7.90 1xhjA4 VAL 76 HA -0.00 0.16 0.65 -0.75 4.13 4.18 1xhjA4 VAL 76 HB 0.04 0.00 0.09 -0.04 2.12 2.21 1xhjA4 VAL 76 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.89 1xhjA4 VAL 76 HG23 -0.00 0.06 0.01 -0.04 0.95 0.98 1xhjA4 GLU 77 H -0.01 0.51 0.20 -0.55 8.60 8.75 1xhjA4 GLU 77 HA 0.00 0.11 0.74 -0.75 4.29 4.39 1xhjA4 GLU 77 HB2 -0.00 0.02 -0.04 -0.04 2.09 2.02 1xhjA4 GLU 77 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.90 1xhjA4 GLU 77 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.29 1xhjA4 GLU 77 HG3 0.01 0.23 -0.45 -0.04 2.34 2.09 1xhjA4 GLN 78 H -0.03 0.22 -0.01 -0.55 8.47 8.11 1xhjA4 GLN 78 HA -0.07 0.14 0.80 -0.75 4.36 4.47 1xhjA4 GLN 78 HB2 -0.07 -0.02 -0.16 -0.04 2.15 1.86 1xhjA4 GLN 78 HB3 -0.15 0.01 0.13 -0.04 2.02 1.96 1xhjA4 GLN 78 HG2 -0.08 -0.01 -0.10 -0.04 2.40 2.17 1xhjA4 GLN 78 HG3 -0.12 -0.01 -0.09 -0.04 2.39 2.13 1xhjA4 GLN 78 HE21 -0.43 -0.05 -0.20 -0.04 6.97 6.25 1xhjA4 GLN 78 HE22 -0.44 0.07 -0.21 -0.04 7.69 7.07 1xhjA4 VAL 79 H -0.03 0.39 0.11 -0.55 8.24 8.17 1xhjA4 VAL 79 HA 0.01 0.09 0.66 -0.75 4.13 4.14 1xhjA4 VAL 79 HB 0.29 0.01 0.20 -0.04 2.12 2.58 1xhjA4 VAL 79 HG13 0.16 -0.03 -0.00 -0.04 0.97 1.06 1xhjA4 VAL 79 HG23 0.12 0.08 0.04 -0.04 0.95 1.15 1xhjA4 PHE 80 H 0.39 0.11 0.19 -0.55 8.34 8.47 1xhjA4 PHE 80 HA -0.03 0.17 0.70 -0.75 4.62 4.71 1xhjA4 PHE 80 HB2 0.06 -0.01 0.11 -0.04 3.15 3.27 1xhjA4 PHE 80 HB3 0.02 -0.14 0.19 -0.04 3.06 3.08 1xhjA4 PHE 80 HD2 -0.01 -0.04 0.04 -0.04 7.28 7.23 1xhjA4 PHE 80 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.31 1xhjA4 PHE 80 HZ -0.02 0.01 -0.05 -0.04 7.32 7.23 1xhjA4 LEU 81 H 0.20 0.14 0.15 -0.55 8.37 8.31 1xhjA4 LEU 81 HA 0.11 0.23 0.57 -0.75 4.35 4.52 1xhjA4 LEU 81 HB2 0.05 0.19 0.10 -0.04 1.64 1.94 1xhjA4 LEU 81 HB3 0.12 -0.10 0.08 -0.04 1.64 1.70 1xhjA4 LEU 81 HG 0.14 -0.01 -0.00 -0.04 1.64 1.73 1xhjA4 LEU 81 HD13 0.12 0.02 0.06 -0.04 0.93 1.09 1xhjA4 LEU 81 HD23 0.17 -0.01 0.02 -0.04 0.89 1.03 1xhjA4 GLU 82 H 0.22 -0.03 -0.16 -0.55 8.60 8.09 1xhjA4 GLU 82 HA 0.12 0.21 0.69 -0.75 4.29 4.56 1xhjA4 GLU 82 HB2 0.04 -0.04 0.04 -0.04 2.09 2.09 1xhjA4 GLU 82 HB3 0.00 0.06 0.07 -0.04 1.99 2.09 1xhjA4 GLU 82 HG2 0.04 0.07 0.00 -0.04 2.34 2.41 1xhjA4 GLU 82 HG3 0.08 -0.14 -0.10 -0.04 2.34 2.14 1xhjA4 HIS 83 H 0.30 0.02 -0.51 -0.55 8.41 7.68 1xhjA4 HIS 83 HA 0.04 0.20 0.78 -0.75 4.63 4.90 1xhjA4 HIS 83 HB2 0.14 -0.07 0.03 -0.04 3.26 3.33 1xhjA4 HIS 83 HB3 0.19 -0.04 0.20 -0.04 3.20 3.50 1xhjA4 HIS 83 HD2 0.13 -0.07 0.03 -0.04 6.97 7.01 1xhjA4 HIS 83 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.74 1xhjA4 HIS 84 H -0.03 0.23 -0.19 -0.55 8.41 7.87 1xhjA4 HIS 84 HA -0.23 0.05 0.31 -0.75 4.63 4.00 1xhjA4 HIS 84 HB2 -0.15 0.03 -0.01 -0.04 3.26 3.09 1xhjA4 HIS 84 HB3 -0.22 -0.09 0.04 -0.04 3.20 2.89 1xhjA4 HIS 84 HD2 -0.08 -0.01 -0.00 -0.04 6.97 6.83 1xhjA4 HIS 84 HE1 0.00 0.18 0.10 -0.04 7.75 7.99 1xhjA4 HIS 85 H -0.75 -0.00 0.17 -0.55 8.41 7.28 1xhjA4 HIS 85 HA -0.33 0.23 0.87 -0.75 4.63 4.64 1xhjA4 HIS 85 HB2 -0.20 -0.02 -0.07 -0.04 3.26 2.94 1xhjA4 HIS 85 HB3 -0.07 0.07 -0.06 -0.04 3.20 3.11 1xhjA4 HIS 85 HD2 0.03 0.08 -0.04 -0.04 6.97 7.00 1xhjA4 HIS 85 HE1 0.09 0.06 -0.02 -0.04 7.75 7.83 1xhjA4 HIS 86 H -0.39 -0.10 0.09 -0.55 8.41 7.46 1xhjA4 HIS 86 HA -0.06 0.04 0.32 -0.75 4.63 4.17 1xhjA4 HIS 86 HB2 -0.07 -0.04 -0.07 -0.04 3.26 3.04 1xhjA4 HIS 86 HB3 -0.10 0.08 -0.09 -0.04 3.20 3.04 1xhjA4 HIS 86 HD2 -0.00 -0.02 -0.11 -0.04 6.97 6.80 1xhjA4 HIS 86 HE1 0.04 -0.04 0.01 -0.04 7.75 7.71 1xhjA4 HIS 87 H -0.20 0.13 0.34 -0.55 8.41 8.14 1xhjA4 HIS 87 HA -0.15 -0.02 0.36 -0.75 4.63 4.07 1xhjA4 HIS 87 HB2 0.23 0.14 -0.19 -0.04 3.26 3.41 1xhjA4 HIS 87 HB3 0.00 -0.08 0.14 -0.04 3.20 3.22 1xhjA4 HIS 87 HD2 0.00 -0.05 -0.09 -0.04 6.97 6.79 1xhjA4 HIS 87 HE1 0.05 -0.05 0.05 -0.04 7.75 7.75 1xhjA4 HIS 88 H 0.52 0.06 0.12 -0.55 8.41 8.56 1xhjA4 HIS 88 HA -0.03 0.07 0.24 -0.75 4.63 4.16 1xhjA4 HIS 88 HB2 0.01 0.01 0.08 -0.04 3.26 3.32 1xhjA4 HIS 88 HB3 0.00 -0.02 0.09 -0.04 3.20 3.23 1xhjA4 HIS 88 HD2 0.02 -0.01 0.03 -0.04 6.97 6.96 1xhjA4 HIS 88 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65