============================================================================= 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 -5.263 -11.738 2.313 -99.200 -91.000 PHE 22 1.000 7.410 2.164 12.484 -99.200 -91.000 HIS 45 0.900 -8.675 3.134 6.122 -99.200 -91.000 HIS 67 0.900 5.542 0.495 -11.877 -99.200 -91.000 PHE 80 1.000 -8.516 9.632 -2.525 -99.200 -91.000 HIS 83 0.900 -13.959 12.434 0.292 -99.200 -91.000 HIS 84 0.900 -20.225 14.946 6.977 -99.200 -91.000 HIS 85 0.900 -23.211 9.192 2.164 -99.200 -91.000 HIS 86 0.900 -20.813 10.800 9.292 -99.200 -91.000 HIS 87 0.900 -27.992 12.085 6.804 -99.200 -91.000 HIS 88 0.900 -31.372 8.190 3.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhjA10 MET 1 HA -0.00 -0.04 0.16 -0.75 4.52 3.89 1xhjA10 MET 1 HB2 -0.00 -0.04 0.07 -0.04 2.15 2.15 1xhjA10 MET 1 HB3 0.00 -0.01 0.11 -0.04 2.03 2.09 1xhjA10 MET 1 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.62 1xhjA10 MET 1 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.53 1xhjA10 MET 1 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.07 1xhjA10 PRO 2 HA 0.00 0.00 0.35 -0.51 4.44 4.29 1xhjA10 PRO 2 HB2 0.00 -0.03 -0.06 -0.04 2.28 2.15 1xhjA10 PRO 2 HB3 -0.00 0.00 0.09 -0.04 2.02 2.08 1xhjA10 PRO 2 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 1xhjA10 PRO 2 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1xhjA10 PRO 2 HD2 -0.00 0.07 0.18 -0.04 3.68 3.90 1xhjA10 PRO 2 HD3 -0.00 0.14 0.14 -0.04 3.65 3.88 1xhjA10 THR 3 H 0.00 0.19 0.15 -0.55 8.28 8.07 1xhjA10 THR 3 HA 0.00 0.04 0.55 -0.75 4.39 4.23 1xhjA10 THR 3 HB 0.00 -0.07 0.07 -0.04 4.32 4.29 1xhjA10 THR 3 HG23 0.00 -0.02 0.07 -0.04 1.22 1.23 1xhjA10 GLU 4 H 0.00 0.21 0.07 -0.55 8.60 8.34 1xhjA10 GLU 4 HA 0.01 0.17 0.59 -0.75 4.29 4.30 1xhjA10 GLU 4 HB2 0.00 0.01 0.18 -0.04 2.09 2.25 1xhjA10 GLU 4 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 1xhjA10 GLU 4 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 1xhjA10 GLU 4 HG3 0.00 0.03 -0.13 -0.04 2.34 2.21 1xhjA10 ASN 5 H 0.01 0.10 -0.70 -0.55 8.53 7.39 1xhjA10 ASN 5 HA 0.01 0.17 0.82 -0.75 4.76 5.00 1xhjA10 ASN 5 HB2 0.01 -0.04 0.03 -0.04 2.88 2.84 1xhjA10 ASN 5 HB3 0.01 0.04 -0.04 -0.04 2.79 2.76 1xhjA10 ASN 5 HD21 0.01 -0.01 -0.18 -0.04 7.03 6.81 1xhjA10 ASN 5 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 1xhjA10 PRO 6 HA 0.03 0.07 0.52 -0.51 4.44 4.54 1xhjA10 PRO 6 HB2 0.01 0.04 0.23 -0.04 2.28 2.52 1xhjA10 PRO 6 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1xhjA10 PRO 6 HG2 0.01 0.11 0.09 -0.04 2.03 2.19 1xhjA10 PRO 6 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1xhjA10 PRO 6 HD2 0.01 0.43 -0.04 -0.04 3.68 4.05 1xhjA10 PRO 6 HD3 0.01 -0.02 0.08 -0.04 3.65 3.67 1xhjA10 THR 7 H 0.04 0.39 0.04 -0.55 8.28 8.21 1xhjA10 THR 7 HA 0.03 0.19 0.39 -0.75 4.39 4.24 1xhjA10 THR 7 HB 0.04 -0.10 0.16 -0.04 4.32 4.39 1xhjA10 THR 7 HG23 0.02 0.09 -0.07 -0.04 1.22 1.22 1xhjA10 MET 8 H 0.05 0.19 0.14 -0.55 8.47 8.30 1xhjA10 MET 8 HA 0.02 0.14 0.39 -0.75 4.52 4.32 1xhjA10 MET 8 HB2 0.08 -0.09 0.15 -0.04 2.15 2.26 1xhjA10 MET 8 HB3 0.04 0.05 0.02 -0.04 2.03 2.10 1xhjA10 MET 8 HG2 0.03 -0.03 0.15 -0.04 2.63 2.74 1xhjA10 MET 8 HG3 0.03 0.02 0.06 -0.04 2.56 2.63 1xhjA10 MET 8 HE3 0.01 0.02 0.02 -0.04 2.10 2.10 1xhjA10 PHE 9 H 0.21 0.13 -0.07 -0.55 8.34 8.05 1xhjA10 PHE 9 HA 0.00 0.02 0.30 -0.75 4.62 4.19 1xhjA10 PHE 9 HB2 0.00 -0.01 0.09 -0.04 3.15 3.19 1xhjA10 PHE 9 HB3 0.00 0.06 -0.07 -0.04 3.06 3.01 1xhjA10 PHE 9 HD2 0.00 -0.02 -0.06 -0.04 7.28 7.16 1xhjA10 PHE 9 HE2 0.00 0.03 -0.04 -0.04 7.38 7.33 1xhjA10 PHE 9 HZ 0.00 0.07 -0.01 -0.04 7.32 7.34 1xhjA10 ASP 10 H 0.12 0.07 -0.76 -0.55 8.40 7.29 1xhjA10 ASP 10 HA 0.05 0.05 0.38 -0.75 4.63 4.36 1xhjA10 ASP 10 HB2 0.03 0.19 -0.03 -0.04 2.71 2.86 1xhjA10 ASP 10 HB3 0.03 0.01 -0.00 -0.04 2.70 2.70 1xhjA10 GLN 11 H 0.01 0.48 -0.00 -0.55 8.47 8.41 1xhjA10 GLN 11 HA -0.02 0.04 0.40 -0.75 4.36 4.02 1xhjA10 GLN 11 HB2 -0.00 0.12 0.12 -0.04 2.15 2.35 1xhjA10 GLN 11 HB3 -0.02 -0.03 0.06 -0.04 2.02 1.99 1xhjA10 GLN 11 HG2 -0.02 -0.05 -0.00 -0.04 2.40 2.29 1xhjA10 GLN 11 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 1xhjA10 GLN 11 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1xhjA10 GLN 11 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1xhjA10 VAL 12 H -0.05 0.61 -0.02 -0.55 8.24 8.23 1xhjA10 VAL 12 HA -0.06 0.02 0.35 -0.75 4.13 3.69 1xhjA10 VAL 12 HB -0.10 -0.03 -0.03 -0.04 2.12 1.92 1xhjA10 VAL 12 HG13 -0.03 0.05 -0.03 -0.04 0.97 0.92 1xhjA10 VAL 12 HG23 -0.25 0.05 -0.04 -0.04 0.95 0.67 1xhjA10 ALA 13 H -0.26 0.40 -0.13 -0.55 8.40 7.87 1xhjA10 ALA 13 HA -0.18 -0.08 0.35 -0.75 4.34 3.67 1xhjA10 ALA 13 HB3 -0.27 0.05 0.13 -0.04 1.41 1.27 1xhjA10 GLU 14 H -0.07 0.39 -0.59 -0.55 8.60 7.78 1xhjA10 GLU 14 HA -0.03 -0.01 0.43 -0.75 4.29 3.93 1xhjA10 GLU 14 HB2 -0.02 0.15 0.14 -0.04 2.09 2.32 1xhjA10 GLU 14 HB3 -0.03 0.04 0.27 -0.04 1.99 2.23 1xhjA10 GLU 14 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1xhjA10 GLU 14 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1xhjA10 VAL 15 H -0.04 0.93 0.24 -0.55 8.24 8.82 1xhjA10 VAL 15 HA -0.02 0.02 0.46 -0.75 4.13 3.82 1xhjA10 VAL 15 HB -0.03 -0.04 0.05 -0.04 2.12 2.06 1xhjA10 VAL 15 HG13 -0.03 0.06 0.04 -0.04 0.97 1.00 1xhjA10 VAL 15 HG23 -0.03 0.00 0.04 -0.04 0.95 0.92 1xhjA10 ILE 16 H -0.05 0.93 0.03 -0.55 8.25 8.61 1xhjA10 ILE 16 HA -0.02 -0.04 0.36 -0.75 4.18 3.73 1xhjA10 ILE 16 HB -0.07 0.05 0.05 -0.04 1.89 1.87 1xhjA10 ILE 16 HG12 -0.06 0.16 -0.01 -0.04 1.49 1.53 1xhjA10 ILE 16 HG13 -0.06 -0.11 -0.12 -0.04 1.21 0.87 1xhjA10 ILE 16 HG23 -0.03 -0.04 -0.14 -0.04 0.93 0.67 1xhjA10 ILE 16 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 1xhjA10 GLU 17 H -0.04 0.53 -0.05 -0.55 8.60 8.49 1xhjA10 GLU 17 HA -0.01 -0.05 0.41 -0.75 4.29 3.88 1xhjA10 GLU 17 HB2 -0.03 -0.08 0.20 -0.04 2.09 2.14 1xhjA10 GLU 17 HB3 -0.02 0.24 0.22 -0.04 1.99 2.39 1xhjA10 GLU 17 HG2 -0.00 0.02 -0.13 -0.04 2.34 2.18 1xhjA10 GLU 17 HG3 -0.01 -0.06 0.12 -0.04 2.34 2.35 1xhjA10 ARG 18 H -0.00 0.34 -0.59 -0.55 8.46 7.65 1xhjA10 ARG 18 HA 0.04 -0.00 0.50 -0.75 4.34 4.13 1xhjA10 ARG 18 HB2 -0.00 0.18 0.17 -0.04 1.90 2.20 1xhjA10 ARG 18 HB3 -0.01 0.07 0.24 -0.04 1.80 2.07 1xhjA10 ARG 18 HG2 0.01 -0.04 -0.10 -0.04 1.67 1.50 1xhjA10 ARG 18 HG3 0.02 -0.03 0.06 -0.04 1.67 1.69 1xhjA10 ARG 18 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1xhjA10 ARG 18 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.13 1xhjA10 LEU 19 H 0.02 0.76 0.15 -0.55 8.37 8.76 1xhjA10 LEU 19 HA 0.15 0.02 0.61 -0.75 4.35 4.38 1xhjA10 LEU 19 HB2 0.01 0.14 0.16 -0.04 1.64 1.91 1xhjA10 LEU 19 HB3 0.05 -0.15 0.05 -0.04 1.64 1.55 1xhjA10 LEU 19 HG -0.09 -0.05 0.06 -0.04 1.64 1.52 1xhjA10 LEU 19 HD13 -0.06 0.05 -0.03 -0.04 0.93 0.86 1xhjA10 LEU 19 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 1xhjA10 ARG 20 H 0.04 0.65 -0.15 -0.55 8.46 8.45 1xhjA10 ARG 20 HA 0.03 -0.14 0.42 -0.75 4.34 3.89 1xhjA10 ARG 20 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 1xhjA10 ARG 20 HB3 0.01 0.35 0.16 -0.04 1.80 2.27 1xhjA10 ARG 20 HG2 -0.01 0.02 -0.24 -0.04 1.67 1.40 1xhjA10 ARG 20 HG3 -0.02 -0.11 0.02 -0.04 1.67 1.52 1xhjA10 ARG 20 HD2 -0.02 0.04 0.04 -0.04 3.22 3.23 1xhjA10 ARG 20 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.08 1xhjA10 PRO 21 HA -0.04 0.06 0.51 -0.51 4.44 4.46 1xhjA10 PRO 21 HB2 -0.19 0.01 -0.02 -0.04 2.28 2.04 1xhjA10 PRO 21 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 1xhjA10 PRO 21 HG2 0.07 0.08 0.10 -0.04 2.03 2.24 1xhjA10 PRO 21 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 1xhjA10 PRO 21 HD2 0.22 0.14 -0.28 -0.04 3.68 3.72 1xhjA10 PRO 21 HD3 0.07 0.30 -0.19 -0.04 3.65 3.79 1xhjA10 PHE 22 H 0.26 0.42 -0.06 -0.55 8.34 8.41 1xhjA10 PHE 22 HA -0.00 0.06 0.57 -0.75 4.62 4.50 1xhjA10 PHE 22 HB2 -0.00 0.08 0.27 -0.04 3.15 3.46 1xhjA10 PHE 22 HB3 0.00 -0.05 0.01 -0.04 3.06 2.98 1xhjA10 PHE 22 HD2 -0.00 0.07 0.09 -0.04 7.28 7.39 1xhjA10 PHE 22 HE2 -0.00 0.01 0.01 -0.04 7.38 7.36 1xhjA10 PHE 22 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 1xhjA10 LEU 23 H 0.15 0.72 0.07 -0.55 8.37 8.77 1xhjA10 LEU 23 HA 0.08 -0.08 0.39 -0.75 4.35 3.99 1xhjA10 LEU 23 HB2 0.05 0.19 0.14 -0.04 1.64 1.98 1xhjA10 LEU 23 HB3 0.05 -0.22 -0.03 -0.04 1.64 1.40 1xhjA10 LEU 23 HG 0.08 0.04 0.03 -0.04 1.64 1.75 1xhjA10 LEU 23 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.78 1xhjA10 LEU 23 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.83 1xhjA10 LEU 24 H 0.03 0.21 -0.44 -0.55 8.37 7.63 1xhjA10 LEU 24 HA 0.02 -0.12 0.25 -0.75 4.35 3.75 1xhjA10 LEU 24 HB2 -0.01 0.18 0.13 -0.04 1.64 1.91 1xhjA10 LEU 24 HB3 -0.03 0.05 0.05 -0.04 1.64 1.67 1xhjA10 LEU 24 HG 0.01 -0.09 -0.08 -0.04 1.64 1.43 1xhjA10 LEU 24 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1xhjA10 LEU 24 HD23 0.00 -0.00 -0.21 -0.04 0.89 0.64 1xhjA10 ARG 25 H -0.03 0.33 -0.16 -0.55 8.46 8.05 1xhjA10 ARG 25 HA -0.02 -0.02 0.32 -0.75 4.34 3.87 1xhjA10 ARG 25 HB2 -0.04 0.10 0.13 -0.04 1.90 2.06 1xhjA10 ARG 25 HB3 -0.03 -0.07 0.04 -0.04 1.80 1.70 1xhjA10 ARG 25 HG2 -0.08 -0.07 0.06 -0.04 1.67 1.54 1xhjA10 ARG 25 HG3 -0.11 0.12 0.16 -0.04 1.67 1.80 1xhjA10 ARG 25 HD2 -0.38 0.03 0.06 -0.04 3.22 2.89 1xhjA10 ARG 25 HD3 -0.18 -0.06 0.03 -0.04 3.22 2.97 1xhjA10 ASP 26 H 0.04 0.29 -0.47 -0.55 8.40 7.71 1xhjA10 ASP 26 HA 0.03 0.11 0.80 -0.75 4.63 4.82 1xhjA10 ASP 26 HB2 0.06 -0.04 0.11 -0.04 2.71 2.80 1xhjA10 ASP 26 HB3 0.04 -0.07 -0.03 -0.04 2.70 2.59 1xhjA10 GLY 27 H 0.04 0.29 0.20 -0.55 8.43 8.41 1xhjA10 GLY 27 HA2 0.03 0.06 0.80 -0.51 4.01 4.38 1xhjA10 GLY 27 HA3 0.04 -0.16 0.32 -0.51 4.01 3.70 1xhjA10 GLY 28 H 0.05 0.07 -0.07 -0.55 8.43 7.93 1xhjA10 GLY 28 HA2 0.04 0.16 0.39 -0.51 4.01 4.08 1xhjA10 GLY 28 HA3 0.07 -0.04 0.32 -0.51 4.01 3.84 1xhjA10 ASP 29 H 0.10 0.42 0.14 -0.55 8.40 8.51 1xhjA10 ASP 29 HA 0.03 0.18 0.98 -0.75 4.63 5.06 1xhjA10 ASP 29 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.80 1xhjA10 ASP 29 HB3 -0.10 0.07 0.02 -0.04 2.70 2.65 1xhjA10 CYS 30 H 0.03 0.17 0.13 -0.55 8.50 8.28 1xhjA10 CYS 30 HA 0.14 0.23 0.87 -0.75 4.58 5.07 1xhjA10 CYS 30 HB2 0.04 -0.04 -0.02 -0.04 2.97 2.90 1xhjA10 CYS 30 HB3 0.05 -0.02 -0.04 -0.04 2.97 2.91 1xhjA10 THR 31 H 0.10 0.18 0.19 -0.55 8.28 8.21 1xhjA10 THR 31 HA 0.01 0.09 0.69 -0.75 4.39 4.42 1xhjA10 THR 31 HB 0.23 -0.04 0.01 -0.04 4.32 4.48 1xhjA10 THR 31 HG23 0.03 0.04 -0.08 -0.04 1.22 1.16 1xhjA10 LEU 32 H -0.02 0.16 0.07 -0.55 8.37 8.04 1xhjA10 LEU 32 HA 0.01 0.13 0.64 -0.75 4.35 4.37 1xhjA10 LEU 32 HB2 -0.06 -0.01 0.01 -0.04 1.64 1.54 1xhjA10 LEU 32 HB3 -0.09 0.02 0.09 -0.04 1.64 1.61 1xhjA10 LEU 32 HG 0.04 0.01 -0.47 -0.04 1.64 1.18 1xhjA10 LEU 32 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.83 1xhjA10 LEU 32 HD23 -0.10 -0.02 -0.14 -0.04 0.89 0.59 1xhjA10 VAL 33 H 0.03 0.47 0.22 -0.55 8.24 8.41 1xhjA10 VAL 33 HA 0.06 0.16 0.67 -0.75 4.13 4.26 1xhjA10 VAL 33 HB 0.02 -0.03 -0.07 -0.04 2.12 2.00 1xhjA10 VAL 33 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.86 1xhjA10 VAL 33 HG23 0.03 0.03 -0.19 -0.04 0.95 0.78 1xhjA10 ASP 34 H 0.05 0.26 0.16 -0.55 8.40 8.32 1xhjA10 ASP 34 HA 0.11 0.07 0.48 -0.75 4.63 4.53 1xhjA10 ASP 34 HB2 0.04 0.13 -0.32 -0.04 2.71 2.52 1xhjA10 ASP 34 HB3 0.03 -0.04 -0.04 -0.04 2.70 2.61 1xhjA10 VAL 35 H 0.12 0.20 0.11 -0.55 8.24 8.13 1xhjA10 VAL 35 HA 0.05 0.13 0.81 -0.75 4.13 4.37 1xhjA10 VAL 35 HB 0.14 0.01 -0.03 -0.04 2.12 2.21 1xhjA10 VAL 35 HG13 0.17 -0.01 0.09 -0.04 0.97 1.18 1xhjA10 VAL 35 HG23 0.06 -0.02 -0.11 -0.04 0.95 0.84 1xhjA10 GLU 36 H 0.03 0.19 -0.26 -0.55 8.60 8.01 1xhjA10 GLU 36 HA 0.02 0.13 0.62 -0.75 4.29 4.31 1xhjA10 GLU 36 HB2 0.02 0.07 -0.22 -0.04 2.09 1.92 1xhjA10 GLU 36 HB3 0.01 0.21 0.07 -0.04 1.99 2.24 1xhjA10 GLU 36 HG2 0.01 -0.11 0.05 -0.04 2.34 2.25 1xhjA10 GLU 36 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 1xhjA10 ASP 37 H 0.02 0.15 -0.06 -0.55 8.40 7.97 1xhjA10 ASP 37 HA 0.01 0.06 0.35 -0.75 4.63 4.29 1xhjA10 ASP 37 HB2 0.00 0.03 -0.01 -0.04 2.71 2.69 1xhjA10 ASP 37 HB3 0.00 0.04 -0.04 -0.04 2.70 2.66 1xhjA10 GLY 38 H 0.00 0.19 0.46 -0.55 8.43 8.53 1xhjA10 GLY 38 HA2 -0.00 0.23 0.82 -0.51 4.01 4.55 1xhjA10 GLY 38 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.84 1xhjA10 ILE 39 H 0.01 0.40 0.25 -0.55 8.25 8.36 1xhjA10 ILE 39 HA 0.01 0.44 0.69 -0.75 4.18 4.57 1xhjA10 ILE 39 HB 0.01 -0.01 0.26 -0.04 1.89 2.11 1xhjA10 ILE 39 HG12 0.01 0.00 0.06 -0.04 1.49 1.52 1xhjA10 ILE 39 HG13 0.01 0.08 0.04 -0.04 1.21 1.30 1xhjA10 ILE 39 HG23 0.00 0.01 0.02 -0.04 0.93 0.93 1xhjA10 ILE 39 HD13 0.01 0.00 0.14 -0.04 0.88 0.99 1xhjA10 VAL 40 H 0.01 0.51 -0.27 -0.55 8.24 7.94 1xhjA10 VAL 40 HA 0.02 0.14 0.71 -0.75 4.13 4.24 1xhjA10 VAL 40 HB 0.01 0.06 0.03 -0.04 2.12 2.18 1xhjA10 VAL 40 HG13 0.00 0.01 -0.22 -0.04 0.97 0.72 1xhjA10 VAL 40 HG23 0.02 -0.05 -0.13 -0.04 0.95 0.75 1xhjA10 LYS 41 H 0.02 0.43 0.33 -0.55 8.42 8.64 1xhjA10 LYS 41 HA -0.01 0.21 0.80 -0.75 4.32 4.56 1xhjA10 LYS 41 HB2 0.01 -0.12 0.17 -0.04 1.87 1.89 1xhjA10 LYS 41 HB3 -0.00 0.06 0.10 -0.04 1.79 1.90 1xhjA10 LYS 41 HG2 -0.00 0.02 -0.06 -0.04 1.46 1.38 1xhjA10 LYS 41 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 1xhjA10 LYS 41 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1xhjA10 LYS 41 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1xhjA10 LYS 41 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1xhjA10 LYS 41 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 1xhjA10 LEU 42 H -0.03 0.86 0.55 -0.55 8.37 9.19 1xhjA10 LEU 42 HA 0.01 0.16 0.94 -0.75 4.35 4.71 1xhjA10 LEU 42 HB2 -0.03 -0.00 -0.07 -0.04 1.64 1.50 1xhjA10 LEU 42 HB3 -0.01 -0.08 -0.01 -0.04 1.64 1.50 1xhjA10 LEU 42 HG -0.00 0.15 -0.44 -0.04 1.64 1.30 1xhjA10 LEU 42 HD13 -0.00 0.00 -0.16 -0.04 0.93 0.72 1xhjA10 LEU 42 HD23 0.00 0.02 -0.20 -0.04 0.89 0.67 1xhjA10 GLN 43 H 0.03 0.20 0.19 -0.55 8.47 8.35 1xhjA10 GLN 43 HA -0.08 0.40 0.77 -0.75 4.36 4.70 1xhjA10 GLN 43 HB2 0.08 0.04 0.03 -0.04 2.15 2.26 1xhjA10 GLN 43 HB3 -0.16 -0.03 -0.14 -0.04 2.02 1.64 1xhjA10 GLN 43 HG2 -0.07 0.08 -0.19 -0.04 2.40 2.17 1xhjA10 GLN 43 HG3 -0.02 0.05 -0.47 -0.04 2.39 1.90 1xhjA10 GLN 43 HE21 0.07 -0.04 -0.12 -0.04 6.97 6.84 1xhjA10 GLN 43 HE22 0.06 0.01 -0.10 -0.04 7.69 7.62 1xhjA10 LEU 44 H -0.06 0.51 0.11 -0.55 8.37 8.39 1xhjA10 LEU 44 HA 0.12 0.10 0.68 -0.75 4.35 4.50 1xhjA10 LEU 44 HB2 0.03 -0.01 -0.02 -0.04 1.64 1.59 1xhjA10 LEU 44 HB3 0.09 0.01 0.11 -0.04 1.64 1.80 1xhjA10 LEU 44 HG 0.10 0.01 -0.44 -0.04 1.64 1.27 1xhjA10 LEU 44 HD13 0.06 -0.00 -0.21 -0.04 0.93 0.74 1xhjA10 LEU 44 HD23 0.10 -0.00 -0.10 -0.04 0.89 0.84 1xhjA10 HIS 45 H 0.35 0.89 0.30 -0.55 8.41 9.40 1xhjA10 HIS 45 HA 0.08 0.01 0.52 -0.75 4.63 4.48 1xhjA10 HIS 45 HB2 0.03 0.01 0.35 -0.04 3.26 3.62 1xhjA10 HIS 45 HB3 0.04 -0.02 0.09 -0.04 3.20 3.26 1xhjA10 HIS 45 HD2 0.03 0.28 0.11 -0.04 6.97 7.34 1xhjA10 HIS 45 HE1 0.03 0.00 -0.07 -0.04 7.75 7.66 1xhjA10 GLY 46 H 0.10 0.35 0.18 -0.55 8.43 8.51 1xhjA10 GLY 46 HA2 0.08 0.15 0.62 -0.51 4.01 4.35 1xhjA10 GLY 46 HA3 0.07 0.04 0.32 -0.51 4.01 3.92 1xhjA10 ALA 47 H 0.07 0.37 0.18 -0.55 8.40 8.47 1xhjA10 ALA 47 HA 0.06 0.07 0.36 -0.75 4.34 4.08 1xhjA10 ALA 47 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 1xhjA10 CYS 48 H 0.03 -0.06 -1.09 -0.55 8.50 6.83 1xhjA10 CYS 48 HA 0.01 0.20 0.67 -0.75 4.58 4.71 1xhjA10 CYS 48 HB2 0.02 0.10 0.02 -0.04 2.97 3.07 1xhjA10 CYS 48 HB3 0.01 -0.06 0.10 -0.04 2.97 2.98 1xhjA10 GLY 49 H 0.02 0.33 -0.40 -0.55 8.43 7.84 1xhjA10 GLY 49 HA2 -0.03 -0.02 0.43 -0.51 4.01 3.87 1xhjA10 GLY 49 HA3 0.01 0.06 0.33 -0.51 4.01 3.90 1xhjA10 THR 50 H -0.06 0.14 0.14 -0.55 8.28 7.95 1xhjA10 THR 50 HA -0.04 0.04 0.37 -0.75 4.39 4.01 1xhjA10 THR 50 HB -0.01 0.21 0.21 -0.04 4.32 4.69 1xhjA10 THR 50 HG23 -0.02 0.03 -0.37 -0.04 1.22 0.82 1xhjA10 CYS 51 H -0.03 0.16 -0.01 -0.55 8.50 8.07 1xhjA10 CYS 51 HA -0.06 0.17 0.67 -0.75 4.58 4.60 1xhjA10 CYS 51 HB2 -0.04 0.10 -0.08 -0.04 2.97 2.90 1xhjA10 CYS 51 HB3 -0.03 -0.02 0.09 -0.04 2.97 2.97 1xhjA10 PRO 52 HA -0.01 0.08 0.60 -0.51 4.44 4.60 1xhjA10 PRO 52 HB2 -0.00 -0.18 0.14 -0.04 2.28 2.20 1xhjA10 PRO 52 HB3 -0.00 0.11 0.16 -0.04 2.02 2.25 1xhjA10 PRO 52 HG2 -0.03 0.01 0.09 -0.04 2.03 2.05 1xhjA10 PRO 52 HG3 -0.02 0.37 0.14 -0.04 2.03 2.48 1xhjA10 PRO 52 HD2 -0.08 0.11 0.09 -0.04 3.68 3.77 1xhjA10 PRO 52 HD3 -0.06 0.05 -0.14 -0.04 3.65 3.46 1xhjA10 SER 53 H -0.01 0.26 0.29 -0.55 8.46 8.45 1xhjA10 SER 53 HA -0.01 0.17 0.58 -0.75 4.49 4.47 1xhjA10 SER 53 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 1xhjA10 SER 53 HB3 -0.01 0.09 0.11 -0.04 3.93 4.09 1xhjA10 SER 54 H 0.00 0.05 -0.06 -0.55 8.46 7.91 1xhjA10 SER 54 HA 0.01 0.16 0.55 -0.75 4.49 4.46 1xhjA10 SER 54 HB2 0.02 0.02 0.09 -0.04 3.95 4.03 1xhjA10 SER 54 HB3 0.02 0.07 0.01 -0.04 3.93 3.99 1xhjA10 THR 55 H 0.02 0.11 -0.11 -0.55 8.28 7.75 1xhjA10 THR 55 HA 0.05 0.05 0.28 -0.75 4.39 4.01 1xhjA10 THR 55 HB 0.03 0.13 0.03 -0.04 4.32 4.46 1xhjA10 THR 55 HG23 0.12 0.00 -0.09 -0.04 1.22 1.21 1xhjA10 ILE 56 H 0.03 0.15 -0.73 -0.55 8.25 7.15 1xhjA10 ILE 56 HA 0.07 0.05 0.37 -0.75 4.18 3.91 1xhjA10 ILE 56 HB 0.02 0.15 0.07 -0.04 1.89 2.08 1xhjA10 ILE 56 HG12 0.02 -0.02 0.00 -0.04 1.49 1.46 1xhjA10 ILE 56 HG13 0.01 0.03 0.01 -0.04 1.21 1.22 1xhjA10 ILE 56 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 1xhjA10 ILE 56 HD13 -0.00 0.02 0.04 -0.04 0.88 0.89 1xhjA10 THR 57 H 0.02 0.27 -0.06 -0.55 8.28 7.96 1xhjA10 THR 57 HA 0.01 0.02 0.38 -0.75 4.39 4.06 1xhjA10 THR 57 HB 0.01 0.04 0.15 -0.04 4.32 4.49 1xhjA10 THR 57 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 1xhjA10 LEU 58 H 0.03 0.82 -0.26 -0.55 8.37 8.41 1xhjA10 LEU 58 HA 0.02 0.03 0.32 -0.75 4.35 3.97 1xhjA10 LEU 58 HB2 0.03 -0.01 -0.13 -0.04 1.64 1.49 1xhjA10 LEU 58 HB3 0.04 0.10 0.09 -0.04 1.64 1.84 1xhjA10 LEU 58 HG 0.03 -0.04 -0.14 -0.04 1.64 1.45 1xhjA10 LEU 58 HD13 0.03 0.01 -0.08 -0.04 0.93 0.84 1xhjA10 LEU 58 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.77 1xhjA10 LYS 59 H 0.04 0.72 -0.04 -0.55 8.42 8.59 1xhjA10 LYS 59 HA 0.01 -0.04 0.37 -0.75 4.32 3.92 1xhjA10 LYS 59 HB2 0.05 0.06 0.15 -0.04 1.87 2.08 1xhjA10 LYS 59 HB3 0.03 0.11 0.17 -0.04 1.79 2.07 1xhjA10 LYS 59 HG2 -0.01 -0.07 -0.15 -0.04 1.46 1.20 1xhjA10 LYS 59 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.39 1xhjA10 LYS 59 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1xhjA10 LYS 59 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.57 1xhjA10 LYS 59 HE2 -0.13 0.07 0.04 -0.04 2.99 2.93 1xhjA10 LYS 59 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.86 1xhjA10 ALA 60 H 0.02 0.50 -0.18 -0.55 8.40 8.19 1xhjA10 ALA 60 HA -0.01 -0.04 0.37 -0.75 4.34 3.91 1xhjA10 ALA 60 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1xhjA10 GLY 61 H 0.01 0.30 -0.77 -0.55 8.43 7.41 1xhjA10 GLY 61 HA2 0.00 0.00 0.46 -0.51 4.01 3.96 1xhjA10 GLY 61 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 1xhjA10 ILE 62 H 0.01 0.55 0.04 -0.55 8.25 8.30 1xhjA10 ILE 62 HA 0.01 0.04 0.39 -0.75 4.18 3.88 1xhjA10 ILE 62 HB 0.01 0.00 0.15 -0.04 1.89 2.01 1xhjA10 ILE 62 HG12 0.02 -0.03 -0.02 -0.04 1.49 1.42 1xhjA10 ILE 62 HG13 0.01 0.26 0.07 -0.04 1.21 1.51 1xhjA10 ILE 62 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 1xhjA10 ILE 62 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.75 1xhjA10 GLU 63 H 0.01 0.48 -0.02 -0.55 8.60 8.52 1xhjA10 GLU 63 HA 0.05 -0.01 0.33 -0.75 4.29 3.91 1xhjA10 GLU 63 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.11 1xhjA10 GLU 63 HB3 -0.03 0.10 0.08 -0.04 1.99 2.10 1xhjA10 GLU 63 HG2 -0.09 0.01 -0.05 -0.04 2.34 2.17 1xhjA10 GLU 63 HG3 -0.13 0.02 -0.26 -0.04 2.34 1.94 1xhjA10 ARG 64 H -0.01 0.42 -0.37 -0.55 8.46 7.95 1xhjA10 ARG 64 HA -0.01 -0.06 0.34 -0.75 4.34 3.87 1xhjA10 ARG 64 HB2 -0.02 0.05 0.14 -0.04 1.90 2.03 1xhjA10 ARG 64 HB3 0.00 0.19 0.14 -0.04 1.80 2.09 1xhjA10 ARG 64 HG2 0.01 0.03 -0.17 -0.04 1.67 1.50 1xhjA10 ARG 64 HG3 0.01 -0.09 0.05 -0.04 1.67 1.60 1xhjA10 ARG 64 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1xhjA10 ARG 64 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1xhjA10 ALA 65 H 0.02 0.44 -0.34 -0.55 8.40 7.97 1xhjA10 ALA 65 HA 0.02 -0.05 0.33 -0.75 4.34 3.89 1xhjA10 ALA 65 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1xhjA10 LEU 66 H 0.05 0.47 -0.09 -0.55 8.37 8.25 1xhjA10 LEU 66 HA 0.02 0.28 0.46 -0.75 4.35 4.36 1xhjA10 LEU 66 HB2 0.14 -0.07 0.15 -0.04 1.64 1.82 1xhjA10 LEU 66 HB3 0.03 0.04 0.07 -0.04 1.64 1.74 1xhjA10 LEU 66 HG 0.05 0.15 -0.06 -0.04 1.64 1.73 1xhjA10 LEU 66 HD13 0.03 -0.05 -0.03 -0.04 0.93 0.84 1xhjA10 LEU 66 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 1xhjA10 HIS 67 H 0.24 0.53 -0.04 -0.55 8.41 8.60 1xhjA10 HIS 67 HA -0.00 -0.08 0.26 -0.75 4.63 4.05 1xhjA10 HIS 67 HB2 -0.00 0.07 0.11 -0.04 3.26 3.40 1xhjA10 HIS 67 HB3 -0.00 -0.03 -0.06 -0.04 3.20 3.07 1xhjA10 HIS 67 HD2 -0.00 0.04 -0.03 -0.04 6.97 6.93 1xhjA10 HIS 67 HE1 -0.00 0.02 -0.05 -0.04 7.75 7.68 1xhjA10 GLU 68 H 0.11 0.71 -0.09 -0.55 8.60 8.78 1xhjA10 GLU 68 HA 0.04 -0.06 0.40 -0.75 4.29 3.91 1xhjA10 GLU 68 HB2 0.03 0.14 0.02 -0.04 2.09 2.24 1xhjA10 GLU 68 HB3 0.02 -0.11 0.09 -0.04 1.99 1.95 1xhjA10 GLU 68 HG2 0.05 0.06 0.11 -0.04 2.34 2.52 1xhjA10 GLU 68 HG3 0.02 -0.09 -0.00 -0.04 2.34 2.23 1xhjA10 GLU 69 H 0.03 0.27 -1.08 -0.55 8.60 7.27 1xhjA10 GLU 69 HA -0.00 -0.10 0.64 -0.75 4.29 4.08 1xhjA10 GLU 69 HB2 0.01 -0.08 -0.16 -0.04 2.09 1.81 1xhjA10 GLU 69 HB3 0.00 -0.06 0.13 -0.04 1.99 2.03 1xhjA10 GLU 69 HG2 -0.01 -0.10 -0.00 -0.04 2.34 2.19 1xhjA10 GLU 69 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 1xhjA10 VAL 70 H -0.01 0.03 0.06 -0.55 8.24 7.76 1xhjA10 VAL 70 HA -0.02 -0.10 0.40 -0.75 4.13 3.65 1xhjA10 VAL 70 HB -0.01 0.19 0.66 -0.04 2.12 2.92 1xhjA10 VAL 70 HG13 -0.02 -0.02 0.04 -0.04 0.97 0.93 1xhjA10 VAL 70 HG23 -0.01 -0.02 -0.22 -0.04 0.95 0.66 1xhjA10 PRO 71 HA -0.20 0.14 0.37 -0.51 4.44 4.24 1xhjA10 PRO 71 HB2 -0.09 -0.11 0.19 -0.04 2.28 2.23 1xhjA10 PRO 71 HB3 -0.12 0.10 0.18 -0.04 2.02 2.13 1xhjA10 PRO 71 HG2 -0.04 -0.02 0.08 -0.04 2.03 2.01 1xhjA10 PRO 71 HG3 -0.04 0.19 0.11 -0.04 2.03 2.25 1xhjA10 PRO 71 HD2 -0.04 0.05 0.13 -0.04 3.68 3.78 1xhjA10 PRO 71 HD3 -0.03 -0.05 0.25 -0.04 3.65 3.78 1xhjA10 GLY 72 H -0.13 0.18 0.10 -0.55 8.43 8.04 1xhjA10 GLY 72 HA2 -0.06 -0.01 0.32 -0.51 4.01 3.76 1xhjA10 GLY 72 HA3 -0.05 0.14 0.54 -0.51 4.01 4.13 1xhjA10 VAL 73 H -0.17 0.11 -0.82 -0.55 8.24 6.81 1xhjA10 VAL 73 HA -0.03 -0.04 0.46 -0.75 4.13 3.76 1xhjA10 VAL 73 HB -0.23 0.02 -0.02 -0.04 2.12 1.85 1xhjA10 VAL 73 HG13 0.14 -0.04 -0.17 -0.04 0.97 0.86 1xhjA10 VAL 73 HG23 -0.01 0.06 0.02 -0.04 0.95 0.97 1xhjA10 ILE 74 H 0.02 -0.02 0.18 -0.55 8.25 7.87 1xhjA10 ILE 74 HA 0.05 0.22 0.88 -0.75 4.18 4.57 1xhjA10 ILE 74 HB 0.02 0.01 -0.03 -0.04 1.89 1.85 1xhjA10 ILE 74 HG12 -0.01 0.23 -0.26 -0.04 1.49 1.41 1xhjA10 ILE 74 HG13 0.00 -0.15 0.11 -0.04 1.21 1.13 1xhjA10 ILE 74 HG23 0.02 0.01 0.02 -0.04 0.93 0.93 1xhjA10 ILE 74 HD13 0.00 -0.01 0.01 -0.04 0.88 0.83 1xhjA10 GLU 75 H 0.03 0.01 -0.00 -0.55 8.60 8.10 1xhjA10 GLU 75 HA 0.04 0.06 0.54 -0.75 4.29 4.17 1xhjA10 GLU 75 HB2 0.02 0.00 -0.35 -0.04 2.09 1.72 1xhjA10 GLU 75 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1xhjA10 GLU 75 HG2 0.01 0.10 0.02 -0.04 2.34 2.42 1xhjA10 GLU 75 HG3 0.01 0.05 0.13 -0.04 2.34 2.50 1xhjA10 VAL 76 H 0.03 0.09 0.09 -0.55 8.24 7.90 1xhjA10 VAL 76 HA 0.01 0.18 0.70 -0.75 4.13 4.28 1xhjA10 VAL 76 HB 0.03 0.01 0.10 -0.04 2.12 2.22 1xhjA10 VAL 76 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.80 1xhjA10 VAL 76 HG23 0.00 0.05 0.06 -0.04 0.95 1.02 1xhjA10 GLU 77 H -0.01 0.42 0.10 -0.55 8.60 8.56 1xhjA10 GLU 77 HA -0.04 0.13 0.67 -0.75 4.29 4.30 1xhjA10 GLU 77 HB2 -0.01 0.04 -0.12 -0.04 2.09 1.95 1xhjA10 GLU 77 HB3 -0.03 -0.05 0.12 -0.04 1.99 1.98 1xhjA10 GLU 77 HG2 -0.02 -0.02 0.01 -0.04 2.34 2.26 1xhjA10 GLU 77 HG3 -0.01 0.24 -0.38 -0.04 2.34 2.15 1xhjA10 GLN 78 H -0.08 0.20 -0.04 -0.55 8.47 8.01 1xhjA10 GLN 78 HA -0.09 0.13 0.84 -0.75 4.36 4.49 1xhjA10 GLN 78 HB2 -0.06 -0.03 0.03 -0.04 2.15 2.05 1xhjA10 GLN 78 HB3 -0.12 0.02 0.17 -0.04 2.02 2.05 1xhjA10 GLN 78 HG2 -0.04 -0.03 -0.09 -0.04 2.40 2.19 1xhjA10 GLN 78 HG3 -0.04 -0.02 -0.05 -0.04 2.39 2.24 1xhjA10 GLN 78 HE21 -0.12 -0.03 -0.13 -0.04 6.97 6.65 1xhjA10 GLN 78 HE22 -0.16 0.03 -0.14 -0.04 7.69 7.38 1xhjA10 VAL 79 H -0.16 0.48 0.15 -0.55 8.24 8.17 1xhjA10 VAL 79 HA -0.60 0.12 0.71 -0.75 4.13 3.60 1xhjA10 VAL 79 HB -0.13 -0.03 0.16 -0.04 2.12 2.08 1xhjA10 VAL 79 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.72 1xhjA10 VAL 79 HG23 -0.08 0.10 0.02 -0.04 0.95 0.94 1xhjA10 PHE 80 H -0.26 0.11 0.14 -0.55 8.34 7.79 1xhjA10 PHE 80 HA -0.02 0.15 0.76 -0.75 4.62 4.75 1xhjA10 PHE 80 HB2 0.13 0.02 -0.09 -0.04 3.15 3.17 1xhjA10 PHE 80 HB3 0.07 -0.02 0.07 -0.04 3.06 3.13 1xhjA10 PHE 80 HD2 0.04 0.02 -0.00 -0.04 7.28 7.31 1xhjA10 PHE 80 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 1xhjA10 PHE 80 HZ 0.00 0.01 -0.02 -0.04 7.32 7.28 1xhjA10 LEU 81 H 0.09 0.14 0.07 -0.55 8.37 8.13 1xhjA10 LEU 81 HA -0.06 0.13 0.48 -0.75 4.35 4.14 1xhjA10 LEU 81 HB2 -0.37 -0.00 -0.01 -0.04 1.64 1.21 1xhjA10 LEU 81 HB3 -0.02 -0.06 0.17 -0.04 1.64 1.69 1xhjA10 LEU 81 HG 0.01 0.04 -0.29 -0.04 1.64 1.35 1xhjA10 LEU 81 HD13 -0.07 0.00 -0.06 -0.04 0.93 0.76 1xhjA10 LEU 81 HD23 0.07 0.01 -0.05 -0.04 0.89 0.88 1xhjA10 GLU 82 H 0.10 0.17 0.07 -0.55 8.60 8.40 1xhjA10 GLU 82 HA -0.09 0.03 0.32 -0.75 4.29 3.80 1xhjA10 GLU 82 HB2 0.04 -0.01 -0.45 -0.04 2.09 1.62 1xhjA10 GLU 82 HB3 0.05 -0.04 -0.22 -0.04 1.99 1.74 1xhjA10 GLU 82 HG2 -0.07 -0.13 0.03 -0.04 2.34 2.13 1xhjA10 GLU 82 HG3 -0.05 0.26 0.26 -0.04 2.34 2.76 1xhjA10 HIS 83 H -0.32 0.12 0.04 -0.55 8.41 7.71 1xhjA10 HIS 83 HA 0.02 0.16 0.67 -0.75 4.63 4.73 1xhjA10 HIS 83 HB2 0.03 -0.06 0.15 -0.04 3.26 3.35 1xhjA10 HIS 83 HB3 0.00 0.06 0.05 -0.04 3.20 3.27 1xhjA10 HIS 83 HD2 -0.04 0.04 0.02 -0.04 6.97 6.94 1xhjA10 HIS 83 HE1 -0.07 -0.02 -0.11 -0.04 7.75 7.50 1xhjA10 HIS 84 H 0.14 0.11 -0.01 -0.55 8.41 8.10 1xhjA10 HIS 84 HA -0.02 0.12 0.56 -0.75 4.63 4.54 1xhjA10 HIS 84 HB2 0.00 0.11 -0.20 -0.04 3.26 3.14 1xhjA10 HIS 84 HB3 -0.02 -0.01 0.12 -0.04 3.20 3.25 1xhjA10 HIS 84 HD2 -0.04 0.06 0.02 -0.04 6.97 6.96 1xhjA10 HIS 84 HE1 -0.20 -0.03 -0.03 -0.04 7.75 7.45 1xhjA10 HIS 85 H -0.11 0.22 -0.14 -0.55 8.41 7.83 1xhjA10 HIS 85 HA -0.14 0.12 0.60 -0.75 4.63 4.47 1xhjA10 HIS 85 HB2 -0.06 0.00 -0.24 -0.04 3.26 2.93 1xhjA10 HIS 85 HB3 -0.03 0.00 0.07 -0.04 3.20 3.20 1xhjA10 HIS 85 HD2 -0.08 0.02 0.07 -0.04 6.97 6.95 1xhjA10 HIS 85 HE1 0.02 -0.05 -0.19 -0.04 7.75 7.49 1xhjA10 HIS 86 H -0.42 0.12 0.07 -0.55 8.41 7.63 1xhjA10 HIS 86 HA -0.10 0.18 0.71 -0.75 4.63 4.67 1xhjA10 HIS 86 HB2 0.01 -0.04 0.12 -0.04 3.26 3.31 1xhjA10 HIS 86 HB3 -0.02 0.03 0.03 -0.04 3.20 3.20 1xhjA10 HIS 86 HD2 -0.06 0.02 -0.01 -0.04 6.97 6.88 1xhjA10 HIS 86 HE1 -0.19 0.06 -0.08 -0.04 7.75 7.50 1xhjA10 HIS 87 H -0.29 0.06 0.12 -0.55 8.41 7.76 1xhjA10 HIS 87 HA -0.02 0.24 0.84 -0.75 4.63 4.94 1xhjA10 HIS 87 HB2 0.04 -0.04 0.08 -0.04 3.26 3.30 1xhjA10 HIS 87 HB3 0.01 0.04 -0.08 -0.04 3.20 3.13 1xhjA10 HIS 87 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.90 1xhjA10 HIS 87 HE1 -0.10 0.04 -0.06 -0.04 7.75 7.59 1xhjA10 HIS 88 H 0.40 0.15 0.03 -0.55 8.41 8.45 1xhjA10 HIS 88 HA 0.00 0.16 0.30 -0.75 4.63 4.34 1xhjA10 HIS 88 HB2 0.07 0.04 0.06 -0.04 3.26 3.38 1xhjA10 HIS 88 HB3 0.06 0.03 0.04 -0.04 3.20 3.29 1xhjA10 HIS 88 HD2 0.05 0.02 0.02 -0.04 6.97 7.01 1xhjA10 HIS 88 HE1 0.04 0.01 0.01 -0.04 7.75 7.77