============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 37 1.000 10.328 0.481 -3.450 -99.200 -91.000 TYR 42 0.840 7.486 -5.522 6.935 -99.200 -91.000 HIS 76 0.900 17.325 -16.984 6.084 -99.200 -91.000 HIS 82 0.900 13.603 -27.479 -5.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h8yA1 VAL 4 HA -0.00 -0.04 0.19 -0.75 4.13 3.51 3h8yA1 VAL 4 HB -0.00 0.04 -0.01 -0.04 2.12 2.10 3h8yA1 VAL 4 HG13 -0.00 -0.02 0.05 -0.04 0.97 0.95 3h8yA1 VAL 4 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.75 3h8yA1 THR 5 H -0.00 0.12 0.05 -0.55 8.28 7.90 3h8yA1 THR 5 HA -0.00 0.08 0.31 -0.75 4.39 4.02 3h8yA1 THR 5 HB -0.00 -0.03 0.15 -0.04 4.32 4.39 3h8yA1 THR 5 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.17 3h8yA1 GLY 6 H -0.01 -0.02 -0.28 -0.55 8.43 7.57 3h8yA1 GLY 6 HA2 -0.01 0.13 0.72 -0.51 4.01 4.34 3h8yA1 GLY 6 HA3 -0.01 -0.22 -0.80 -0.51 4.01 2.48 3h8yA1 ILE 7 H -0.01 -0.02 0.25 -0.55 8.25 7.92 3h8yA1 ILE 7 HA -0.01 0.25 0.89 -0.75 4.18 4.56 3h8yA1 ILE 7 HB -0.01 -0.02 0.16 -0.04 1.89 1.98 3h8yA1 ILE 7 HG12 -0.00 -0.04 0.04 -0.04 1.49 1.45 3h8yA1 ILE 7 HG13 -0.01 0.06 -0.15 -0.04 1.21 1.07 3h8yA1 ILE 7 HG23 -0.01 0.02 -0.25 -0.04 0.93 0.65 3h8yA1 ILE 7 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 3h8yA1 ALA 8 H -0.01 0.18 0.25 -0.55 8.40 8.28 3h8yA1 ALA 8 HA -0.02 0.19 0.39 -0.75 4.34 4.15 3h8yA1 ALA 8 HB3 -0.02 -0.05 -0.08 -0.04 1.41 1.22 3h8yA1 LEU 9 H -0.04 0.22 0.03 -0.55 8.37 8.03 3h8yA1 LEU 9 HA -0.02 0.33 0.94 -0.75 4.35 4.84 3h8yA1 LEU 9 HB2 -0.02 0.11 -0.13 -0.04 1.64 1.56 3h8yA1 LEU 9 HB3 -0.04 -0.17 0.16 -0.04 1.64 1.55 3h8yA1 LEU 9 HG -0.02 -0.03 -0.22 -0.04 1.64 1.33 3h8yA1 LEU 9 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.84 3h8yA1 LEU 9 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.75 3h8yA1 GLY 10 H -0.02 0.74 0.30 -0.55 8.43 8.90 3h8yA1 GLY 10 HA2 -0.04 0.17 0.96 -0.51 4.01 4.59 3h8yA1 GLY 10 HA3 -0.02 -0.00 0.32 -0.51 4.01 3.79 3h8yA1 MET 11 H -0.01 0.44 0.29 -0.55 8.47 8.65 3h8yA1 MET 11 HA -0.00 0.37 1.08 -0.75 4.52 5.21 3h8yA1 MET 11 HB2 0.05 0.01 0.05 -0.04 2.15 2.21 3h8yA1 MET 11 HB3 0.02 -0.02 -0.09 -0.04 2.03 1.89 3h8yA1 MET 11 HG2 0.00 0.09 -0.10 -0.04 2.63 2.58 3h8yA1 MET 11 HG3 -0.01 -0.09 -0.52 -0.04 2.56 1.90 3h8yA1 MET 11 HE3 0.05 -0.02 -0.18 -0.04 2.10 1.91 3h8yA1 ILE 12 H -0.00 0.49 0.32 -0.55 8.25 8.50 3h8yA1 ILE 12 HA 0.01 0.19 0.95 -0.75 4.18 4.58 3h8yA1 ILE 12 HB -0.00 -0.06 0.10 -0.04 1.89 1.89 3h8yA1 ILE 12 HG12 0.01 0.08 0.06 -0.04 1.49 1.60 3h8yA1 ILE 12 HG13 0.01 -0.08 -0.42 -0.04 1.21 0.68 3h8yA1 ILE 12 HG23 0.01 0.03 -0.15 -0.04 0.93 0.78 3h8yA1 ILE 12 HD13 0.00 0.01 -0.15 -0.04 0.88 0.71 3h8yA1 GLU 13 H 0.01 0.42 0.27 -0.55 8.60 8.75 3h8yA1 GLU 13 HA 0.01 0.26 1.08 -0.75 4.29 4.89 3h8yA1 GLU 13 HB2 -0.03 -0.01 -0.05 -0.04 2.09 1.96 3h8yA1 GLU 13 HB3 -0.02 -0.18 0.13 -0.04 1.99 1.87 3h8yA1 GLU 13 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 3h8yA1 GLU 13 HG3 0.03 0.06 -0.00 -0.04 2.34 2.39 3h8yA1 THR 14 H 0.06 0.61 0.46 -0.55 8.28 8.86 3h8yA1 THR 14 HA 0.05 0.19 1.04 -0.75 4.39 4.91 3h8yA1 THR 14 HB 0.03 0.04 0.02 -0.04 4.32 4.37 3h8yA1 THR 14 HG23 0.01 -0.02 -0.42 -0.04 1.22 0.75 3h8yA1 ARG 15 H 0.04 0.62 0.06 -0.55 8.46 8.63 3h8yA1 ARG 15 HA 0.01 0.11 0.63 -0.75 4.34 4.34 3h8yA1 ARG 15 HB2 0.01 -0.03 0.02 -0.04 1.90 1.86 3h8yA1 ARG 15 HB3 -0.03 -0.04 0.00 -0.04 1.80 1.69 3h8yA1 ARG 15 HG2 0.06 -0.04 -0.17 -0.04 1.67 1.48 3h8yA1 ARG 15 HG3 0.07 0.02 -0.39 -0.04 1.67 1.34 3h8yA1 ARG 15 HD2 0.02 0.38 -0.05 -0.04 3.22 3.54 3h8yA1 ARG 15 HD3 -0.00 -0.09 -0.02 -0.04 3.22 3.06 3h8yA1 GLY 16 H 0.03 0.44 -0.01 -0.55 8.43 8.34 3h8yA1 GLY 16 HA2 0.03 0.01 0.40 -0.51 4.01 3.94 3h8yA1 GLY 16 HA3 0.02 0.13 0.87 -0.51 4.01 4.52 3h8yA1 LEU 17 H 0.06 0.16 0.17 -0.55 8.37 8.21 3h8yA1 LEU 17 HA 0.01 0.16 0.68 -0.75 4.35 4.45 3h8yA1 LEU 17 HB2 0.16 0.03 0.11 -0.04 1.64 1.90 3h8yA1 LEU 17 HB3 0.08 0.01 0.06 -0.04 1.64 1.75 3h8yA1 LEU 17 HG 0.03 -0.04 -0.04 -0.04 1.64 1.56 3h8yA1 LEU 17 HD13 0.02 0.02 -0.00 -0.04 0.93 0.92 3h8yA1 LEU 17 HD23 0.16 0.02 -0.03 -0.04 0.89 1.00 3h8yA1 VAL 18 H 0.03 0.06 0.03 -0.55 8.24 7.81 3h8yA1 VAL 18 HA 0.02 0.09 0.32 -0.75 4.13 3.80 3h8yA1 VAL 18 HB 0.01 0.03 0.08 -0.04 2.12 2.20 3h8yA1 VAL 18 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 3h8yA1 VAL 18 HG23 0.02 -0.00 0.07 -0.04 0.95 1.00 3h8yA1 PRO 19 HA 0.01 0.08 0.52 -0.51 4.44 4.54 3h8yA1 PRO 19 HB2 0.01 0.06 -0.18 -0.04 2.28 2.13 3h8yA1 PRO 19 HB3 0.01 0.13 0.00 -0.04 2.02 2.12 3h8yA1 PRO 19 HG2 0.02 0.22 -0.03 -0.04 2.03 2.19 3h8yA1 PRO 19 HG3 0.01 0.22 -0.15 -0.04 2.03 2.06 3h8yA1 PRO 19 HD2 0.02 -0.07 -0.37 -0.04 3.68 3.22 3h8yA1 PRO 19 HD3 0.01 0.04 0.01 -0.04 3.65 3.67 3h8yA1 ALA 20 H 0.01 0.16 -0.60 -0.55 8.40 7.42 3h8yA1 ALA 20 HA -0.01 0.02 0.37 -0.75 4.34 3.96 3h8yA1 ALA 20 HB3 -0.03 0.07 0.08 -0.04 1.41 1.48 3h8yA1 ILE 21 H -0.00 0.59 -0.11 -0.55 8.25 8.18 3h8yA1 ILE 21 HA -0.01 0.01 0.24 -0.75 4.18 3.67 3h8yA1 ILE 21 HB 0.01 0.05 0.09 -0.04 1.89 2.00 3h8yA1 ILE 21 HG12 -0.00 -0.01 -0.02 -0.04 1.49 1.42 3h8yA1 ILE 21 HG13 -0.00 0.01 -0.02 -0.04 1.21 1.16 3h8yA1 ILE 21 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 3h8yA1 ILE 21 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 3h8yA1 GLU 22 H 0.00 0.33 -0.33 -0.55 8.60 8.05 3h8yA1 GLU 22 HA 0.00 0.05 0.51 -0.75 4.29 4.09 3h8yA1 GLU 22 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 3h8yA1 GLU 22 HB3 0.00 0.04 0.08 -0.04 1.99 2.07 3h8yA1 GLU 22 HG2 0.00 0.16 -0.11 -0.04 2.34 2.36 3h8yA1 GLU 22 HG3 0.00 -0.03 -0.44 -0.04 2.34 1.83 3h8yA1 ALA 23 H 0.00 0.53 -0.04 -0.55 8.40 8.34 3h8yA1 ALA 23 HA -0.00 0.05 0.53 -0.75 4.34 4.16 3h8yA1 ALA 23 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 3h8yA1 ALA 24 H -0.01 0.71 0.01 -0.55 8.40 8.57 3h8yA1 ALA 24 HA -0.01 -0.09 0.20 -0.75 4.34 3.68 3h8yA1 ALA 24 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 3h8yA1 ASP 25 H -0.00 0.41 -0.45 -0.55 8.40 7.81 3h8yA1 ASP 25 HA -0.00 -0.01 0.49 -0.75 4.63 4.35 3h8yA1 ASP 25 HB2 -0.00 -0.03 0.09 -0.04 2.71 2.73 3h8yA1 ASP 25 HB3 -0.00 0.10 0.18 -0.04 2.70 2.94 3h8yA1 ALA 26 H -0.00 0.94 0.21 -0.55 8.40 9.00 3h8yA1 ALA 26 HA -0.00 0.02 0.52 -0.75 4.34 4.13 3h8yA1 ALA 26 HB3 -0.00 -0.02 -0.00 -0.04 1.41 1.35 3h8yA1 MET 27 H -0.00 0.58 -0.10 -0.55 8.47 8.40 3h8yA1 MET 27 HA -0.00 0.04 0.45 -0.75 4.52 4.25 3h8yA1 MET 27 HB2 -0.01 0.22 -0.15 -0.04 2.15 2.17 3h8yA1 MET 27 HB3 -0.01 -0.04 -0.25 -0.04 2.03 1.69 3h8yA1 MET 27 HG2 -0.01 -0.17 -0.38 -0.04 2.63 2.04 3h8yA1 MET 27 HG3 -0.00 0.01 -0.14 -0.04 2.56 2.38 3h8yA1 MET 27 HE3 -0.01 -0.00 -0.32 -0.04 2.10 1.72 3h8yA1 THR 28 H -0.00 0.40 -0.20 -0.55 8.28 7.93 3h8yA1 THR 28 HA -0.00 -0.02 0.37 -0.75 4.39 3.99 3h8yA1 THR 28 HB -0.00 -0.00 0.11 -0.04 4.32 4.38 3h8yA1 THR 28 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 3h8yA1 LYS 29 H -0.00 0.38 -0.36 -0.55 8.42 7.89 3h8yA1 LYS 29 HA -0.00 0.03 0.48 -0.75 4.32 4.07 3h8yA1 LYS 29 HB2 -0.00 0.12 0.21 -0.04 1.87 2.16 3h8yA1 LYS 29 HB3 -0.00 -0.07 0.05 -0.04 1.79 1.72 3h8yA1 LYS 29 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.39 3h8yA1 LYS 29 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.37 3h8yA1 LYS 29 HD2 -0.00 0.12 -0.05 -0.04 1.69 1.72 3h8yA1 LYS 29 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 3h8yA1 LYS 29 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 3h8yA1 LYS 29 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3h8yA1 ALA 30 H -0.00 0.25 -0.63 -0.55 8.40 7.47 3h8yA1 ALA 30 HA -0.00 -0.00 0.21 -0.75 4.34 3.79 3h8yA1 ALA 30 HB3 -0.00 -0.02 0.03 -0.04 1.41 1.37 3h8yA1 ALA 31 H -0.00 0.28 0.09 -0.55 8.40 8.22 3h8yA1 ALA 31 HA -0.00 0.19 0.81 -0.75 4.34 4.58 3h8yA1 ALA 31 HB3 -0.01 -0.05 0.06 -0.04 1.41 1.38 3h8yA1 GLU 32 H -0.00 0.04 0.08 -0.55 8.60 8.17 3h8yA1 GLU 32 HA -0.00 0.28 0.83 -0.75 4.29 4.65 3h8yA1 GLU 32 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 3h8yA1 GLU 32 HB3 -0.00 -0.14 0.24 -0.04 1.99 2.05 3h8yA1 GLU 32 HG2 -0.00 0.03 -0.11 -0.04 2.34 2.21 3h8yA1 GLU 32 HG3 -0.00 0.08 0.04 -0.04 2.34 2.41 3h8yA1 VAL 33 H -0.01 0.43 -0.01 -0.55 8.24 8.10 3h8yA1 VAL 33 HA -0.01 0.20 0.74 -0.75 4.13 4.30 3h8yA1 VAL 33 HB -0.01 -0.05 -0.23 -0.04 2.12 1.78 3h8yA1 VAL 33 HG13 -0.01 -0.04 -0.44 -0.04 0.97 0.44 3h8yA1 VAL 33 HG23 -0.01 0.03 -0.31 -0.04 0.95 0.62 3h8yA1 ARG 34 H -0.01 0.75 0.31 -0.55 8.46 8.96 3h8yA1 ARG 34 HA -0.01 0.20 0.98 -0.75 4.34 4.76 3h8yA1 ARG 34 HB2 -0.01 -0.02 0.07 -0.04 1.90 1.90 3h8yA1 ARG 34 HB3 -0.01 -0.06 0.15 -0.04 1.80 1.85 3h8yA1 ARG 34 HG2 -0.00 0.12 -0.19 -0.04 1.67 1.55 3h8yA1 ARG 34 HG3 -0.00 -0.00 0.05 -0.04 1.67 1.67 3h8yA1 ARG 34 HD2 -0.00 0.09 -0.02 -0.04 3.22 3.24 3h8yA1 ARG 34 HD3 -0.00 0.00 0.00 -0.04 3.22 3.18 3h8yA1 LEU 35 H -0.01 0.21 0.06 -0.55 8.37 8.08 3h8yA1 LEU 35 HA -0.01 0.08 0.68 -0.75 4.35 4.34 3h8yA1 LEU 35 HB2 -0.01 0.03 0.10 -0.04 1.64 1.71 3h8yA1 LEU 35 HB3 -0.01 0.01 0.20 -0.04 1.64 1.80 3h8yA1 LEU 35 HG -0.02 -0.03 -0.12 -0.04 1.64 1.43 3h8yA1 LEU 35 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 3h8yA1 LEU 35 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 3h8yA1 VAL 36 H -0.01 0.54 0.54 -0.55 8.24 8.75 3h8yA1 VAL 36 HA -0.01 0.17 0.76 -0.75 4.13 4.30 3h8yA1 VAL 36 HB -0.01 0.11 -0.22 -0.04 2.12 1.96 3h8yA1 VAL 36 HG13 -0.01 0.05 0.01 -0.04 0.97 0.98 3h8yA1 VAL 36 HG23 -0.01 0.02 -0.28 -0.04 0.95 0.64 3h8yA1 GLY 37 H -0.02 0.29 0.15 -0.55 8.43 8.30 3h8yA1 GLY 37 HA2 -0.02 -0.00 0.36 -0.51 4.01 3.84 3h8yA1 GLY 37 HA3 -0.02 0.07 0.24 -0.51 4.01 3.80 3h8yA1 ARG 38 H -0.04 0.24 0.09 -0.55 8.46 8.19 3h8yA1 ARG 38 HA -0.10 0.28 0.87 -0.75 4.34 4.63 3h8yA1 ARG 38 HB2 -0.08 0.00 0.03 -0.04 1.90 1.81 3h8yA1 ARG 38 HB3 -0.10 -0.02 0.18 -0.04 1.80 1.83 3h8yA1 ARG 38 HG2 -0.23 0.14 0.05 -0.04 1.67 1.58 3h8yA1 ARG 38 HG3 -0.14 -0.03 -0.01 -0.04 1.67 1.44 3h8yA1 ARG 38 HD2 -0.65 -0.02 -0.37 -0.04 3.22 2.13 3h8yA1 ARG 38 HD3 -0.71 -0.06 -0.13 -0.04 3.22 2.28 3h8yA1 GLN 39 H -0.13 0.47 0.20 -0.55 8.47 8.47 3h8yA1 GLN 39 HA -0.12 0.31 1.38 -0.75 4.36 5.17 3h8yA1 GLN 39 HB2 -0.03 -0.01 -0.08 -0.04 2.15 2.00 3h8yA1 GLN 39 HB3 -0.01 -0.01 -0.15 -0.04 2.02 1.81 3h8yA1 GLN 39 HG2 0.06 -0.04 0.23 -0.04 2.40 2.61 3h8yA1 GLN 39 HG3 0.02 0.02 -0.01 -0.04 2.39 2.39 3h8yA1 GLN 39 HE21 0.08 0.02 0.04 -0.04 6.97 7.07 3h8yA1 GLN 39 HE22 0.15 -0.13 0.14 -0.04 7.69 7.81 3h8yA1 PHE 40 H 0.16 0.26 0.18 -0.55 8.34 8.39 3h8yA1 PHE 40 HA 0.03 0.15 0.77 -0.75 4.62 4.82 3h8yA1 PHE 40 HB2 0.02 0.04 0.22 -0.04 3.15 3.39 3h8yA1 PHE 40 HB3 0.02 -0.06 0.05 -0.04 3.06 3.03 3h8yA1 PHE 40 HD2 0.01 0.01 0.03 -0.04 7.28 7.29 3h8yA1 PHE 40 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 3h8yA1 PHE 40 HZ 0.01 0.02 -0.02 -0.04 7.32 7.28 3h8yA1 VAL 41 H 0.15 0.58 0.21 -0.55 8.24 8.64 3h8yA1 VAL 41 HA 0.10 0.21 0.54 -0.75 4.13 4.23 3h8yA1 VAL 41 HB 0.19 0.06 0.06 -0.04 2.12 2.39 3h8yA1 VAL 41 HG13 0.06 -0.00 0.08 -0.04 0.97 1.07 3h8yA1 VAL 41 HG23 0.05 -0.00 -0.21 -0.04 0.95 0.75 3h8yA1 GLY 42 H 0.14 -0.02 -0.38 -0.55 8.43 7.63 3h8yA1 GLY 42 HA2 0.05 -0.03 0.36 -0.51 4.01 3.88 3h8yA1 GLY 42 HA3 0.06 0.22 0.72 -0.51 4.01 4.50 3h8yA1 GLY 43 H 0.00 0.16 0.10 -0.55 8.43 8.14 3h8yA1 GLY 43 HA2 -0.05 0.04 0.34 -0.51 4.01 3.83 3h8yA1 GLY 43 HA3 -0.05 0.16 0.30 -0.51 4.01 3.90 3h8yA1 GLY 44 H -0.02 0.09 -0.90 -0.55 8.43 7.04 3h8yA1 GLY 44 HA2 -0.03 -0.06 0.18 -0.51 4.01 3.60 3h8yA1 GLY 44 HA3 -0.15 0.19 0.54 -0.51 4.01 4.09 3h8yA1 TYR 45 H -0.41 0.20 -0.16 -0.55 8.29 7.38 3h8yA1 TYR 45 HA 0.01 0.41 0.69 -0.75 4.56 4.92 3h8yA1 TYR 45 HB2 0.02 -0.08 -0.00 -0.04 3.06 2.96 3h8yA1 TYR 45 HB3 0.01 0.02 0.05 -0.04 2.98 3.01 3h8yA1 TYR 45 HD2 0.01 0.11 -0.02 -0.04 7.15 7.21 3h8yA1 TYR 45 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 3h8yA1 VAL 46 H 0.11 0.42 0.33 -0.55 8.24 8.55 3h8yA1 VAL 46 HA -0.00 0.17 0.86 -0.75 4.13 4.41 3h8yA1 VAL 46 HB -0.03 0.01 0.06 -0.04 2.12 2.12 3h8yA1 VAL 46 HG13 -0.31 0.03 -0.03 -0.04 0.97 0.62 3h8yA1 VAL 46 HG23 0.07 -0.02 -0.29 -0.04 0.95 0.67 3h8yA1 THR 47 H -0.07 0.53 0.33 -0.55 8.28 8.52 3h8yA1 THR 47 HA -0.02 0.28 1.16 -0.75 4.39 5.05 3h8yA1 THR 47 HB -0.03 -0.06 -0.02 -0.04 4.32 4.16 3h8yA1 THR 47 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 3h8yA1 VAL 48 H -0.02 0.53 0.40 -0.55 8.24 8.60 3h8yA1 VAL 48 HA -0.05 0.27 0.94 -0.75 4.13 4.53 3h8yA1 VAL 48 HB -0.05 0.03 0.17 -0.04 2.12 2.23 3h8yA1 VAL 48 HG13 -0.02 -0.00 0.02 -0.04 0.97 0.92 3h8yA1 VAL 48 HG23 -0.02 -0.03 -0.12 -0.04 0.95 0.74 3h8yA1 LEU 49 H -0.03 0.57 0.34 -0.55 8.37 8.70 3h8yA1 LEU 49 HA -0.01 0.36 1.13 -0.75 4.35 5.07 3h8yA1 LEU 49 HB2 -0.02 -0.06 0.03 -0.04 1.64 1.55 3h8yA1 LEU 49 HB3 -0.01 0.06 -0.06 -0.04 1.64 1.59 3h8yA1 LEU 49 HG -0.01 0.03 -0.14 -0.04 1.64 1.48 3h8yA1 LEU 49 HD13 -0.02 0.01 -0.66 -0.04 0.93 0.22 3h8yA1 LEU 49 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.70 3h8yA1 VAL 50 H -0.01 0.53 0.34 -0.55 8.24 8.55 3h8yA1 VAL 50 HA -0.01 0.31 1.17 -0.75 4.13 4.84 3h8yA1 VAL 50 HB -0.01 -0.03 -0.29 -0.04 2.12 1.75 3h8yA1 VAL 50 HG13 -0.01 -0.03 -0.37 -0.04 0.97 0.51 3h8yA1 VAL 50 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 3h8yA1 ARG 51 H -0.01 0.47 0.38 -0.55 8.46 8.75 3h8yA1 ARG 51 HA -0.01 0.32 1.00 -0.75 4.34 4.90 3h8yA1 ARG 51 HB2 -0.01 -0.05 0.03 -0.04 1.90 1.83 3h8yA1 ARG 51 HB3 -0.01 0.11 0.00 -0.04 1.80 1.86 3h8yA1 ARG 51 HG2 -0.01 -0.11 -0.13 -0.04 1.67 1.38 3h8yA1 ARG 51 HG3 -0.01 0.06 -0.02 -0.04 1.67 1.67 3h8yA1 ARG 51 HD2 -0.01 0.02 -0.12 -0.04 3.22 3.07 3h8yA1 ARG 51 HD3 -0.01 -0.04 -0.12 -0.04 3.22 3.01 3h8yA1 GLY 52 H -0.01 0.44 0.03 -0.55 8.43 8.34 3h8yA1 GLY 52 HA2 -0.01 0.03 0.52 -0.51 4.01 4.04 3h8yA1 GLY 52 HA3 -0.01 0.15 0.24 -0.51 4.01 3.89 3h8yA1 GLU 53 H -0.01 0.24 0.17 -0.55 8.60 8.45 3h8yA1 GLU 53 HA -0.01 0.13 0.83 -0.75 4.29 4.49 3h8yA1 GLU 53 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.16 3h8yA1 GLU 53 HB3 -0.01 -0.09 0.23 -0.04 1.99 2.08 3h8yA1 GLU 53 HG2 -0.01 0.02 0.09 -0.04 2.34 2.40 3h8yA1 GLU 53 HG3 -0.01 0.08 0.09 -0.04 2.34 2.47 3h8yA1 THR 54 H -0.01 0.20 0.18 -0.55 8.28 8.10 3h8yA1 THR 54 HA -0.02 0.13 0.11 -0.75 4.39 3.86 3h8yA1 THR 54 HB -0.01 -0.03 0.15 -0.04 4.32 4.40 3h8yA1 THR 54 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.15 3h8yA1 GLY 55 H -0.01 0.10 0.07 -0.55 8.43 8.05 3h8yA1 GLY 55 HA2 -0.01 0.13 0.45 -0.51 4.01 4.07 3h8yA1 GLY 55 HA3 -0.01 0.11 0.31 -0.51 4.01 3.91 3h8yA1 ALA 56 H -0.01 0.03 -0.40 -0.55 8.40 7.47 3h8yA1 ALA 56 HA -0.01 0.07 0.24 -0.75 4.34 3.89 3h8yA1 ALA 56 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.40 3h8yA1 VAL 57 H -0.01 0.36 -0.37 -0.55 8.24 7.67 3h8yA1 VAL 57 HA -0.01 0.07 0.35 -0.75 4.13 3.78 3h8yA1 VAL 57 HB -0.02 0.05 -0.12 -0.04 2.12 1.99 3h8yA1 VAL 57 HG13 -0.03 -0.03 -0.42 -0.04 0.97 0.45 3h8yA1 VAL 57 HG23 -0.02 0.01 -0.34 -0.04 0.95 0.57 3h8yA1 ASN 58 H -0.01 0.49 -0.21 -0.55 8.53 8.25 3h8yA1 ASN 58 HA -0.02 0.02 0.52 -0.75 4.76 4.53 3h8yA1 ASN 58 HB2 -0.01 0.15 0.20 -0.04 2.88 3.18 3h8yA1 ASN 58 HB3 -0.01 -0.03 -0.05 -0.04 2.79 2.66 3h8yA1 ASN 58 HD21 -0.01 -0.06 -0.07 -0.04 7.03 6.84 3h8yA1 ASN 58 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 3h8yA1 ALA 59 H -0.01 0.41 -0.22 -0.55 8.40 8.03 3h8yA1 ALA 59 HA -0.00 0.04 0.30 -0.75 4.34 3.92 3h8yA1 ALA 59 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.38 3h8yA1 ALA 60 H -0.01 0.48 -0.12 -0.55 8.40 8.20 3h8yA1 ALA 60 HA -0.01 0.09 0.37 -0.75 4.34 4.04 3h8yA1 ALA 60 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.36 3h8yA1 VAL 61 H -0.01 0.37 -0.50 -0.55 8.24 7.54 3h8yA1 VAL 61 HA -0.00 0.00 0.14 -0.75 4.13 3.52 3h8yA1 VAL 61 HB -0.01 0.14 0.03 -0.04 2.12 2.25 3h8yA1 VAL 61 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.69 3h8yA1 VAL 61 HG23 -0.01 0.03 -0.03 -0.04 0.95 0.90 3h8yA1 ARG 62 H -0.00 0.42 -0.10 -0.55 8.46 8.22 3h8yA1 ARG 62 HA 0.00 -0.01 0.47 -0.75 4.34 4.05 3h8yA1 ARG 62 HB2 -0.00 0.17 0.18 -0.04 1.90 2.21 3h8yA1 ARG 62 HB3 0.00 -0.02 -0.03 -0.04 1.80 1.71 3h8yA1 ARG 62 HG2 0.00 -0.04 0.05 -0.04 1.67 1.64 3h8yA1 ARG 62 HG3 0.00 0.01 0.07 -0.04 1.67 1.72 3h8yA1 ARG 62 HD2 -0.00 0.03 -0.06 -0.04 3.22 3.15 3h8yA1 ARG 62 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.15 3h8yA1 ALA 63 H -0.00 0.56 -0.25 -0.55 8.40 8.16 3h8yA1 ALA 63 HA 0.00 0.00 0.21 -0.75 4.34 3.80 3h8yA1 ALA 63 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.36 3h8yA1 GLY 64 H -0.00 0.64 -0.12 -0.55 8.43 8.40 3h8yA1 GLY 64 HA2 0.00 0.00 0.37 -0.51 4.01 3.87 3h8yA1 GLY 64 HA3 -0.00 -0.01 0.25 -0.51 4.01 3.74 3h8yA1 ALA 65 H 0.00 0.89 -0.11 -0.55 8.40 8.64 3h8yA1 ALA 65 HA 0.01 -0.04 0.50 -0.75 4.34 4.05 3h8yA1 ALA 65 HB3 0.01 0.03 0.15 -0.04 1.41 1.55 3h8yA1 ASP 66 H 0.00 0.55 -0.01 -0.55 8.40 8.39 3h8yA1 ASP 66 HA 0.01 -0.02 0.04 -0.75 4.63 3.90 3h8yA1 ASP 66 HB2 0.00 -0.01 0.10 -0.04 2.71 2.77 3h8yA1 ASP 66 HB3 0.00 0.06 0.06 -0.04 2.70 2.79 3h8yA1 ALA 67 H 0.00 0.29 -1.10 -0.55 8.40 7.05 3h8yA1 ALA 67 HA 0.00 0.11 0.71 -0.75 4.34 4.41 3h8yA1 ALA 67 HB3 0.00 0.05 0.00 -0.04 1.41 1.42 3h8yA1 CYS 68 H 0.01 0.50 0.19 -0.55 8.50 8.64 3h8yA1 CYS 68 HA 0.01 0.15 0.98 -0.75 4.58 4.96 3h8yA1 CYS 68 HB2 0.01 -0.10 0.12 -0.04 2.97 2.95 3h8yA1 CYS 68 HB3 0.01 -0.01 0.10 -0.04 2.97 3.02 3h8yA1 GLU 69 H 0.01 0.35 0.01 -0.55 8.60 8.42 3h8yA1 GLU 69 HA 0.01 -0.05 0.25 -0.75 4.29 3.75 3h8yA1 GLU 69 HB2 0.01 0.07 0.03 -0.04 2.09 2.16 3h8yA1 GLU 69 HB3 0.01 0.04 -0.07 -0.04 1.99 1.93 3h8yA1 GLU 69 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 3h8yA1 GLU 69 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 3h8yA1 ARG 70 H 0.01 -0.03 -0.90 -0.55 8.46 6.99 3h8yA1 ARG 70 HA 0.01 0.23 0.82 -0.75 4.34 4.65 3h8yA1 ARG 70 HB2 0.00 0.00 -0.08 -0.04 1.90 1.78 3h8yA1 ARG 70 HB3 0.00 -0.02 0.10 -0.04 1.80 1.84 3h8yA1 ARG 70 HG2 0.01 0.08 -0.14 -0.04 1.67 1.58 3h8yA1 ARG 70 HG3 0.01 -0.12 -0.53 -0.04 1.67 0.99 3h8yA1 ARG 70 HD2 0.00 0.02 -0.08 -0.04 3.22 3.11 3h8yA1 ARG 70 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 3h8yA1 VAL 71 H 0.01 0.53 0.05 -0.55 8.24 8.27 3h8yA1 VAL 71 HA 0.01 0.05 0.64 -0.75 4.13 4.07 3h8yA1 VAL 71 HB 0.01 0.05 0.28 -0.04 2.12 2.42 3h8yA1 VAL 71 HG13 0.01 -0.03 -0.31 -0.04 0.97 0.59 3h8yA1 VAL 71 HG23 0.01 0.02 0.07 -0.04 0.95 1.01 3h8yA1 GLY 72 H 0.01 0.10 0.15 -0.55 8.43 8.14 3h8yA1 GLY 72 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 3h8yA1 GLY 72 HA3 0.01 -0.11 0.44 -0.51 4.01 3.84 3h8yA1 ASP 73 H 0.01 0.12 0.30 -0.55 8.40 8.27 3h8yA1 ASP 73 HA 0.00 0.15 0.74 -0.75 4.63 4.76 3h8yA1 ASP 73 HB2 -0.00 0.14 0.19 -0.04 2.71 3.00 3h8yA1 ASP 73 HB3 -0.00 -0.02 0.16 -0.04 2.70 2.80 3h8yA1 GLY 74 H 0.01 0.15 0.02 -0.55 8.43 8.07 3h8yA1 GLY 74 HA2 0.01 0.18 0.12 -0.51 4.01 3.81 3h8yA1 GLY 74 HA3 0.02 0.15 0.24 -0.51 4.01 3.91 3h8yA1 LEU 75 H 0.02 0.21 0.15 -0.55 8.37 8.20 3h8yA1 LEU 75 HA 0.03 0.07 0.56 -0.75 4.35 4.24 3h8yA1 LEU 75 HB2 0.01 -0.06 -0.01 -0.04 1.64 1.54 3h8yA1 LEU 75 HB3 0.02 0.02 0.06 -0.04 1.64 1.70 3h8yA1 LEU 75 HG 0.02 0.03 -0.26 -0.04 1.64 1.39 3h8yA1 LEU 75 HD13 0.01 0.04 0.09 -0.04 0.93 1.03 3h8yA1 LEU 75 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 3h8yA1 VAL 76 H 0.03 0.83 0.47 -0.55 8.24 9.03 3h8yA1 VAL 76 HA 0.04 0.17 0.86 -0.75 4.13 4.45 3h8yA1 VAL 76 HB 0.04 -0.12 -0.16 -0.04 2.12 1.83 3h8yA1 VAL 76 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 3h8yA1 VAL 76 HG23 0.20 0.00 -0.37 -0.04 0.95 0.73 3h8yA1 ALA 77 H 0.00 0.14 0.35 -0.55 8.40 8.34 3h8yA1 ALA 77 HA -0.01 0.24 0.65 -0.75 4.34 4.46 3h8yA1 ALA 77 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.34 3h8yA1 ALA 78 H 0.03 0.32 0.08 -0.55 8.40 8.28 3h8yA1 ALA 78 HA 0.04 0.22 0.77 -0.75 4.34 4.61 3h8yA1 ALA 78 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 3h8yA1 HIS 79 H 0.07 0.54 0.35 -0.55 8.41 8.83 3h8yA1 HIS 79 HA -0.01 0.10 0.83 -0.75 4.63 4.79 3h8yA1 HIS 79 HB2 -0.02 0.01 -0.42 -0.04 3.26 2.80 3h8yA1 HIS 79 HB3 -0.02 0.01 -0.10 -0.04 3.20 3.05 3h8yA1 HIS 79 HD2 -0.02 -0.02 -0.20 -0.04 6.97 6.70 3h8yA1 HIS 79 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72 3h8yA1 ILE 80 H -0.54 0.24 0.20 -0.55 8.25 7.60 3h8yA1 ILE 80 HA -0.18 0.41 1.01 -0.75 4.18 4.67 3h8yA1 ILE 80 HB -0.14 -0.03 0.17 -0.04 1.89 1.86 3h8yA1 ILE 80 HG12 -0.06 0.10 -0.11 -0.04 1.49 1.38 3h8yA1 ILE 80 HG13 -0.06 -0.11 -0.35 -0.04 1.21 0.64 3h8yA1 ILE 80 HG23 -0.08 -0.03 -0.25 -0.04 0.93 0.53 3h8yA1 ILE 80 HD13 -0.03 0.01 0.00 -0.04 0.88 0.82 3h8yA1 ILE 81 H -0.15 0.42 0.18 -0.55 8.25 8.16 3h8yA1 ILE 81 HA -0.13 0.20 0.96 -0.75 4.18 4.45 3h8yA1 ILE 81 HB -0.05 0.02 0.19 -0.04 1.89 2.02 3h8yA1 ILE 81 HG12 -0.05 0.05 -0.06 -0.04 1.49 1.40 3h8yA1 ILE 81 HG13 -0.07 0.02 -0.10 -0.04 1.21 1.03 3h8yA1 ILE 81 HG23 -0.01 -0.08 -0.35 -0.04 0.93 0.44 3h8yA1 ILE 81 HD13 0.02 0.01 -0.05 -0.04 0.88 0.81 3h8yA1 ALA 82 H -0.06 0.24 -0.01 -0.55 8.40 8.03 3h8yA1 ALA 82 HA -0.04 -0.03 0.20 -0.75 4.34 3.72 3h8yA1 ALA 82 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 3h8yA1 ARG 83 H -0.02 0.03 -0.55 -0.55 8.46 7.37 3h8yA1 ARG 83 HA -0.00 0.14 0.35 -0.75 4.34 4.08 3h8yA1 ARG 83 HB2 0.00 0.04 -0.03 -0.04 1.90 1.87 3h8yA1 ARG 83 HB3 0.01 -0.08 0.08 -0.04 1.80 1.76 3h8yA1 ARG 83 HG2 0.03 0.27 -0.28 -0.04 1.67 1.65 3h8yA1 ARG 83 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 3h8yA1 ARG 83 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 3h8yA1 ARG 83 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 3h8yA1 VAL 84 H 0.01 0.24 0.03 -0.55 8.24 7.97 3h8yA1 VAL 84 HA 0.03 0.06 0.47 -0.75 4.13 3.94 3h8yA1 VAL 84 HB 0.04 -0.09 0.11 -0.04 2.12 2.15 3h8yA1 VAL 84 HG13 0.01 0.03 -0.02 -0.04 0.97 0.94 3h8yA1 VAL 84 HG23 0.01 0.04 -0.16 -0.04 0.95 0.79 3h8yA1 HIS 85 H 0.13 0.11 0.19 -0.55 8.41 8.29 3h8yA1 HIS 85 HA -0.00 0.21 0.70 -0.75 4.63 4.79 3h8yA1 HIS 85 HB2 -0.00 0.10 0.09 -0.04 3.26 3.41 3h8yA1 HIS 85 HB3 -0.00 -0.16 0.05 -0.04 3.20 3.05 3h8yA1 HIS 85 HD2 -0.00 0.09 0.07 -0.04 6.97 7.08 3h8yA1 HIS 85 HE1 0.00 0.05 0.02 -0.04 7.75 7.78 3h8yA1 SER 86 H -0.33 0.22 0.14 -0.55 8.46 7.94 3h8yA1 SER 86 HA -0.06 0.11 0.22 -0.75 4.49 4.01 3h8yA1 SER 86 HB2 -0.09 0.07 0.04 -0.04 3.95 3.93 3h8yA1 SER 86 HB3 -0.10 0.07 0.09 -0.04 3.93 3.95 3h8yA1 GLU 87 H -0.25 0.04 -0.25 -0.55 8.60 7.59 3h8yA1 GLU 87 HA -0.01 0.10 0.40 -0.75 4.29 4.02 3h8yA1 GLU 87 HB2 0.11 -0.03 0.08 -0.04 2.09 2.21 3h8yA1 GLU 87 HB3 0.19 -0.00 0.01 -0.04 1.99 2.15 3h8yA1 GLU 87 HG2 0.09 0.01 -0.00 -0.04 2.34 2.39 3h8yA1 GLU 87 HG3 0.05 0.03 -0.03 -0.04 2.34 2.35 3h8yA1 VAL 88 H 0.07 0.26 -0.26 -0.55 8.24 7.76 3h8yA1 VAL 88 HA 0.03 0.11 0.37 -0.75 4.13 3.89 3h8yA1 VAL 88 HB 0.05 0.02 0.13 -0.04 2.12 2.29 3h8yA1 VAL 88 HG13 0.02 0.01 -0.03 -0.04 0.97 0.93 3h8yA1 VAL 88 HG23 0.06 -0.01 0.01 -0.04 0.95 0.96 3h8yA1 GLU 89 H -0.00 0.36 -0.28 -0.55 8.60 8.14 3h8yA1 GLU 89 HA 0.00 0.06 0.47 -0.75 4.29 4.07 3h8yA1 GLU 89 HB2 -0.01 0.05 0.06 -0.04 2.09 2.14 3h8yA1 GLU 89 HB3 -0.01 0.06 0.11 -0.04 1.99 2.12 3h8yA1 GLU 89 HG2 0.00 -0.07 -0.16 -0.04 2.34 2.07 3h8yA1 GLU 89 HG3 -0.01 -0.07 -0.12 -0.04 2.34 2.10 3h8yA1 ASN 90 H 0.00 0.29 -0.50 -0.55 8.53 7.78 3h8yA1 ASN 90 HA 0.00 0.12 0.51 -0.75 4.76 4.64 3h8yA1 ASN 90 HB2 0.00 0.16 0.09 -0.04 2.88 3.10 3h8yA1 ASN 90 HB3 0.00 -0.05 0.10 -0.04 2.79 2.81 3h8yA1 ASN 90 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.90 3h8yA1 ASN 90 HD22 -0.00 -0.00 0.05 -0.04 7.74 7.75 3h8yA1 ILE 91 H 0.01 0.32 -0.34 -0.55 8.25 7.69 3h8yA1 ILE 91 HA 0.01 0.19 0.71 -0.75 4.18 4.33 3h8yA1 ILE 91 HB 0.01 -0.04 0.11 -0.04 1.89 1.93 3h8yA1 ILE 91 HG12 0.01 0.25 0.02 -0.04 1.49 1.74 3h8yA1 ILE 91 HG13 0.01 -0.04 -0.19 -0.04 1.21 0.95 3h8yA1 ILE 91 HG23 0.01 0.00 -0.21 -0.04 0.93 0.69 3h8yA1 ILE 91 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 3h8yA1 LEU 92 H 0.00 0.13 -0.17 -0.55 8.37 7.79 3h8yA1 LEU 92 HA 0.00 0.07 0.65 -0.75 4.35 4.32 3h8yA1 LEU 92 HB2 0.00 0.01 0.15 -0.04 1.64 1.76 3h8yA1 LEU 92 HB3 -0.00 0.10 -0.05 -0.04 1.64 1.65 3h8yA1 LEU 92 HG 0.01 0.12 -0.02 -0.04 1.64 1.71 3h8yA1 LEU 92 HD13 0.00 -0.03 -0.10 -0.04 0.93 0.76 3h8yA1 LEU 92 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 3h8yA1 PRO 93 HA 0.00 0.04 0.39 -0.51 4.44 4.37 3h8yA1 PRO 93 HB2 0.00 0.18 -0.10 -0.04 2.28 2.32 3h8yA1 PRO 93 HB3 0.00 -0.03 0.04 -0.04 2.02 1.99 3h8yA1 PRO 93 HG2 -0.01 0.08 -0.25 -0.04 2.03 1.81 3h8yA1 PRO 93 HG3 -0.00 -0.08 -0.04 -0.04 2.03 1.87 3h8yA1 PRO 93 HD2 -0.00 0.03 0.09 -0.04 3.68 3.75 3h8yA1 PRO 93 HD3 0.00 0.21 0.19 -0.04 3.65 4.01 3h8yA1 LYS 94 H 0.00 0.04 0.18 -0.55 8.42 8.09 3h8yA1 LYS 94 HA -0.00 0.14 0.74 -0.75 4.32 4.45 3h8yA1 LYS 94 HB2 0.00 -0.05 0.17 -0.04 1.87 1.95 3h8yA1 LYS 94 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.77 3h8yA1 LYS 94 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 3h8yA1 LYS 94 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 3h8yA1 LYS 94 HD2 -0.00 -0.05 0.01 -0.04 1.69 1.62 3h8yA1 LYS 94 HD3 -0.00 0.10 -0.06 -0.04 1.68 1.68 3h8yA1 LYS 94 HE2 -0.00 0.10 -0.04 -0.04 2.99 3.02 3h8yA1 LYS 94 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.87 3h8yA1 ALA 95 H 0.00 0.12 0.22 -0.55 8.40 8.20 3h8yA1 ALA 95 HA -0.00 0.17 0.71 -0.75 4.34 4.47 3h8yA1 ALA 95 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 3h8yA1 PRO 96 HA 0.00 0.03 0.33 -0.51 4.44 4.30 3h8yA1 PRO 96 HB2 0.00 0.08 -0.11 -0.04 2.28 2.21 3h8yA1 PRO 96 HB3 -0.01 -0.17 -0.13 -0.04 2.02 1.67 3h8yA1 PRO 96 HG2 0.00 -0.01 -0.16 -0.04 2.03 1.82 3h8yA1 PRO 96 HG3 -0.01 0.04 -0.16 -0.04 2.03 1.87 3h8yA1 PRO 96 HD2 0.00 0.08 0.12 -0.04 3.68 3.84 3h8yA1 PRO 96 HD3 -0.00 0.21 -0.05 -0.04 3.65 3.76 3h8yA1 GLU 97 H 0.02 0.14 0.18 -0.55 8.60 8.40 3h8yA1 GLU 97 HA 0.02 0.12 0.79 -0.75 4.29 4.47 3h8yA1 GLU 97 HB2 0.06 0.00 0.21 -0.04 2.09 2.32 3h8yA1 GLU 97 HB3 0.04 -0.01 0.07 -0.04 1.99 2.04 3h8yA1 GLU 97 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 3h8yA1 GLU 97 HG3 0.03 -0.02 0.07 -0.04 2.34 2.38 3h8yA1 ALA 98 H 0.02 0.19 0.02 -0.55 8.40 8.09 3h8yA1 ALA 98 HA 0.03 0.13 0.18 -0.75 4.34 3.92 3h8yA1 ALA 98 HB3 0.02 0.03 0.04 -0.04 1.41 1.45