============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 28 0.900 21.104 41.606 22.387 -99.200 -91.000 TRP 29 1.040 16.718 32.416 22.325 -99.200 -91.000 TRP6 29 1.020 14.374 32.243 22.513 -99.200 -91.000 PHE 36 1.000 17.226 33.469 11.519 -99.200 -91.000 TYR 38 0.840 7.648 39.101 8.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ay0B1 THR 3 HA 0.00 -0.08 0.21 -0.75 4.39 3.77 2ay0B1 THR 3 HB 0.00 -0.03 -0.03 -0.04 4.32 4.23 2ay0B1 THR 3 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.12 2ay0B1 THR 4 H -0.00 0.21 0.16 -0.55 8.28 8.10 2ay0B1 THR 4 HA -0.01 0.15 0.56 -0.75 4.39 4.33 2ay0B1 THR 4 HB -0.01 -0.02 0.05 -0.04 4.32 4.29 2ay0B1 THR 4 HG23 -0.00 0.02 -0.17 -0.04 1.22 1.03 2ay0B1 THR 5 H -0.01 0.22 0.11 -0.55 8.28 8.06 2ay0B1 THR 5 HA -0.01 0.17 0.96 -0.75 4.39 4.75 2ay0B1 THR 5 HB -0.01 -0.02 0.10 -0.04 4.32 4.35 2ay0B1 THR 5 HG23 -0.01 -0.00 -0.13 -0.04 1.22 1.04 2ay0B1 MET 6 H -0.01 0.18 0.09 -0.55 8.47 8.18 2ay0B1 MET 6 HA -0.01 0.15 0.84 -0.75 4.52 4.74 2ay0B1 MET 6 HB2 -0.02 -0.01 0.03 -0.04 2.15 2.11 2ay0B1 MET 6 HB3 -0.02 0.11 -0.01 -0.04 2.03 2.07 2ay0B1 MET 6 HG2 -0.02 0.02 0.01 -0.04 2.63 2.60 2ay0B1 MET 6 HG3 -0.02 -0.04 -0.16 -0.04 2.56 2.30 2ay0B1 MET 6 HE3 -0.03 0.00 -0.00 -0.04 2.10 2.02 2ay0B1 GLY 7 H -0.01 0.13 0.12 -0.55 8.43 8.13 2ay0B1 GLY 7 HA2 0.01 0.10 0.67 -0.51 4.01 4.28 2ay0B1 GLY 7 HA3 0.00 0.02 0.27 -0.51 4.01 3.79 2ay0B1 VAL 8 H 0.01 0.21 0.12 -0.55 8.24 8.04 2ay0B1 VAL 8 HA -0.01 0.17 0.77 -0.75 4.13 4.31 2ay0B1 VAL 8 HB 0.01 -0.04 0.07 -0.04 2.12 2.12 2ay0B1 VAL 8 HG13 -0.01 0.02 -0.14 -0.04 0.97 0.79 2ay0B1 VAL 8 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 2ay0B1 MET 9 H -0.01 0.19 0.04 -0.55 8.47 8.14 2ay0B1 MET 9 HA -0.00 0.11 0.71 -0.75 4.52 4.58 2ay0B1 MET 9 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 2ay0B1 MET 9 HB3 -0.01 0.00 -0.05 -0.04 2.03 1.94 2ay0B1 MET 9 HG2 -0.00 0.03 -0.04 -0.04 2.63 2.57 2ay0B1 MET 9 HG3 -0.01 -0.02 -0.08 -0.04 2.56 2.42 2ay0B1 MET 9 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2ay0B1 LEU 10 H -0.00 0.24 0.14 -0.55 8.37 8.21 2ay0B1 LEU 10 HA -0.01 0.14 0.87 -0.75 4.35 4.59 2ay0B1 LEU 10 HB2 -0.01 0.00 0.07 -0.04 1.64 1.67 2ay0B1 LEU 10 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.52 2ay0B1 LEU 10 HG -0.00 0.04 -0.44 -0.04 1.64 1.19 2ay0B1 LEU 10 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.81 2ay0B1 LEU 10 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.75 2ay0B1 ASP 11 H -0.00 0.14 0.13 -0.55 8.40 8.12 2ay0B1 ASP 11 HA -0.00 0.17 0.66 -0.75 4.63 4.70 2ay0B1 ASP 11 HB2 -0.00 0.09 0.15 -0.04 2.71 2.91 2ay0B1 ASP 11 HB3 -0.00 0.08 0.15 -0.04 2.70 2.88 2ay0B1 ASP 12 H -0.00 0.20 0.18 -0.55 8.40 8.23 2ay0B1 ASP 12 HA -0.00 0.12 0.24 -0.75 4.63 4.23 2ay0B1 ASP 12 HB2 -0.00 0.00 0.14 -0.04 2.71 2.81 2ay0B1 ASP 12 HB3 -0.00 0.05 0.06 -0.04 2.70 2.77 2ay0B1 ALA 13 H -0.00 0.09 -0.14 -0.55 8.40 7.80 2ay0B1 ALA 13 HA 0.00 0.11 0.46 -0.75 4.34 4.16 2ay0B1 ALA 13 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 2ay0B1 THR 14 H -0.00 0.14 -0.24 -0.55 8.28 7.63 2ay0B1 THR 14 HA 0.00 0.09 0.42 -0.75 4.39 4.15 2ay0B1 THR 14 HB -0.00 0.07 0.07 -0.04 4.32 4.41 2ay0B1 THR 14 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 2ay0B1 ARG 15 H -0.00 0.45 -0.16 -0.55 8.46 8.19 2ay0B1 ARG 15 HA -0.00 0.03 0.46 -0.75 4.34 4.08 2ay0B1 ARG 15 HB2 -0.01 0.03 -0.00 -0.04 1.90 1.88 2ay0B1 ARG 15 HB3 -0.01 0.08 0.07 -0.04 1.80 1.91 2ay0B1 ARG 15 HG2 -0.01 0.02 -0.11 -0.04 1.67 1.52 2ay0B1 ARG 15 HG3 -0.02 -0.06 0.06 -0.04 1.67 1.61 2ay0B1 ARG 15 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 2ay0B1 ARG 15 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2ay0B1 GLU 16 H -0.00 0.55 -0.13 -0.55 8.60 8.46 2ay0B1 GLU 16 HA -0.00 0.03 0.50 -0.75 4.29 4.06 2ay0B1 GLU 16 HB2 0.00 0.09 0.17 -0.04 2.09 2.31 2ay0B1 GLU 16 HB3 0.00 -0.01 0.01 -0.04 1.99 1.94 2ay0B1 GLU 16 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.32 2ay0B1 GLU 16 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 2ay0B1 ARG 17 H 0.01 0.49 -0.15 -0.55 8.46 8.25 2ay0B1 ARG 17 HA 0.01 0.03 0.49 -0.75 4.34 4.12 2ay0B1 ARG 17 HB2 0.01 0.13 0.19 -0.04 1.90 2.18 2ay0B1 ARG 17 HB3 0.01 0.08 0.13 -0.04 1.80 1.98 2ay0B1 ARG 17 HG2 0.02 -0.01 -0.08 -0.04 1.67 1.56 2ay0B1 ARG 17 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 2ay0B1 ARG 17 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 2ay0B1 ARG 17 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2ay0B1 ILE 18 H 0.01 0.69 -0.04 -0.55 8.25 8.36 2ay0B1 ILE 18 HA 0.04 0.02 0.43 -0.75 4.18 3.91 2ay0B1 ILE 18 HB 0.01 0.11 0.20 -0.04 1.89 2.17 2ay0B1 ILE 18 HG12 0.03 -0.03 0.01 -0.04 1.49 1.46 2ay0B1 ILE 18 HG13 0.01 0.08 0.07 -0.04 1.21 1.33 2ay0B1 ILE 18 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 2ay0B1 ILE 18 HD13 0.00 -0.03 -0.08 -0.04 0.88 0.73 2ay0B1 LYS 19 H 0.01 0.59 -0.15 -0.55 8.42 8.31 2ay0B1 LYS 19 HA 0.01 -0.03 0.47 -0.75 4.32 4.02 2ay0B1 LYS 19 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.96 2ay0B1 LYS 19 HB3 -0.00 0.10 0.21 -0.04 1.79 2.05 2ay0B1 LYS 19 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.42 2ay0B1 LYS 19 HG3 -0.00 0.02 -0.13 -0.04 1.46 1.31 2ay0B1 LYS 19 HD2 -0.01 -0.02 0.13 -0.04 1.69 1.75 2ay0B1 LYS 19 HD3 -0.01 -0.05 0.09 -0.04 1.68 1.67 2ay0B1 SER 20 H 0.01 0.57 -0.18 -0.55 8.46 8.32 2ay0B1 SER 20 HA 0.00 0.01 0.42 -0.75 4.49 4.17 2ay0B1 SER 20 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 2ay0B1 SER 20 HB3 0.01 0.07 0.17 -0.04 3.93 4.13 2ay0B1 ALA 21 H 0.03 0.62 -0.06 -0.55 8.40 8.44 2ay0B1 ALA 21 HA 0.03 0.04 0.45 -0.75 4.34 4.10 2ay0B1 ALA 21 HB3 0.06 -0.00 0.07 -0.04 1.41 1.49 2ay0B1 ALA 22 H 0.05 0.55 -0.24 -0.55 8.40 8.20 2ay0B1 ALA 22 HA 0.06 0.02 0.37 -0.75 4.34 4.03 2ay0B1 ALA 22 HB3 0.07 -0.02 -0.30 -0.04 1.41 1.11 2ay0B1 THR 23 H -0.00 0.60 -0.05 -0.55 8.28 8.27 2ay0B1 THR 23 HA -0.05 0.08 0.38 -0.75 4.39 4.05 2ay0B1 THR 23 HB -0.02 -0.06 0.05 -0.04 4.32 4.24 2ay0B1 THR 23 HG23 -0.01 0.04 0.12 -0.04 1.22 1.32 2ay0B1 ARG 24 H -0.02 0.44 -0.29 -0.55 8.46 8.04 2ay0B1 ARG 24 HA -0.03 0.02 0.35 -0.75 4.34 3.93 2ay0B1 ARG 24 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 2ay0B1 ARG 24 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 2ay0B1 ARG 24 HG2 0.00 0.18 0.06 -0.04 1.67 1.88 2ay0B1 ARG 24 HG3 -0.00 -0.02 -0.14 -0.04 1.67 1.46 2ay0B1 ARG 24 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 2ay0B1 ARG 24 HD3 0.02 -0.06 0.02 -0.04 3.22 3.15 2ay0B1 ILE 25 H -0.07 0.35 -0.54 -0.55 8.25 7.45 2ay0B1 ILE 25 HA -0.07 0.16 0.83 -0.75 4.18 4.35 2ay0B1 ILE 25 HB -0.12 -0.05 0.17 -0.04 1.89 1.84 2ay0B1 ILE 25 HG12 -0.05 0.25 0.10 -0.04 1.49 1.75 2ay0B1 ILE 25 HG13 -0.28 -0.05 -0.07 -0.04 1.21 0.77 2ay0B1 ILE 25 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2ay0B1 ILE 25 HD13 0.06 -0.05 -0.02 -0.04 0.88 0.83 2ay0B1 ASP 26 H -0.10 0.53 -0.12 -0.55 8.40 8.16 2ay0B1 ASP 26 HA -0.11 0.04 0.35 -0.75 4.63 4.16 2ay0B1 ASP 26 HB2 -0.13 0.14 -0.29 -0.04 2.71 2.38 2ay0B1 ASP 26 HB3 -0.13 -0.07 0.24 -0.04 2.70 2.70 2ay0B1 ARG 27 H -0.21 0.50 -0.16 -0.55 8.46 8.04 2ay0B1 ARG 27 HA -0.37 0.15 0.82 -0.75 4.34 4.17 2ay0B1 ARG 27 HB2 -0.53 0.06 -0.05 -0.04 1.90 1.35 2ay0B1 ARG 27 HB3 -0.84 -0.21 0.10 -0.04 1.80 0.81 2ay0B1 ARG 27 HG2 -0.81 0.30 -0.28 -0.04 1.67 0.84 2ay0B1 ARG 27 HG3 -2.76 -0.06 -0.06 -0.04 1.67 -1.25 2ay0B1 ARG 27 HD2 -1.74 -0.15 0.05 -0.04 3.22 1.34 2ay0B1 ARG 27 HD3 -0.65 0.26 -0.01 -0.04 3.22 2.77 2ay0B1 THR 28 H 0.02 0.09 0.16 -0.55 8.28 8.00 2ay0B1 THR 28 HA 0.02 0.32 0.81 -0.75 4.39 4.79 2ay0B1 THR 28 HB 0.07 -0.03 0.12 -0.04 4.32 4.44 2ay0B1 THR 28 HG23 0.02 0.05 -0.09 -0.04 1.22 1.16 2ay0B1 PRO 29 HA 0.07 0.12 0.51 -0.51 4.44 4.63 2ay0B1 PRO 29 HB2 -0.19 0.00 0.06 -0.04 2.28 2.11 2ay0B1 PRO 29 HB3 -0.05 0.05 0.04 -0.04 2.02 2.01 2ay0B1 PRO 29 HG2 -0.06 0.07 0.09 -0.04 2.03 2.09 2ay0B1 PRO 29 HG3 -0.01 0.07 0.03 -0.04 2.03 2.07 2ay0B1 PRO 29 HD2 -0.02 0.09 0.23 -0.04 3.68 3.94 2ay0B1 PRO 29 HD3 0.00 0.25 0.21 -0.04 3.65 4.07 2ay0B1 HIS 30 H -0.02 0.16 -0.11 -0.55 8.41 7.90 2ay0B1 HIS 30 HA 0.06 0.10 0.43 -0.75 4.63 4.47 2ay0B1 HIS 30 HB2 0.10 -0.03 0.07 -0.04 3.26 3.37 2ay0B1 HIS 30 HB3 0.07 0.07 -0.01 -0.04 3.20 3.29 2ay0B1 HIS 30 HD2 0.03 0.01 0.01 -0.04 6.97 6.97 2ay0B1 HIS 30 HE1 0.03 0.03 0.01 -0.04 7.75 7.77 2ay0B1 TRP 31 H 0.37 0.05 -0.27 -0.55 7.97 7.57 2ay0B1 TRP 31 HA 0.07 0.08 0.45 -0.75 4.62 4.47 2ay0B1 TRP 31 HB2 0.05 -0.01 0.14 -0.04 3.23 3.37 2ay0B1 TRP 31 HB3 0.04 0.06 0.20 -0.04 3.23 3.49 2ay0B1 TRP 31 HD1 0.02 0.00 0.04 -0.04 7.22 7.24 2ay0B1 TRP 31 HE1 0.01 0.03 0.00 -0.04 10.20 10.20 2ay0B1 TRP 31 HE3 0.03 0.02 -0.20 -0.04 7.59 7.40 2ay0B1 TRP 31 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 2ay0B1 TRP 31 HZ3 0.02 0.02 -0.07 -0.04 7.13 7.06 2ay0B1 TRP 31 HH2 0.02 0.03 -0.03 -0.04 7.19 7.16 2ay0B1 LEU 32 H 0.39 0.47 -0.13 -0.55 8.37 8.56 2ay0B1 LEU 32 HA 0.03 0.04 0.34 -0.75 4.35 4.01 2ay0B1 LEU 32 HB2 0.38 0.05 0.06 -0.04 1.64 2.08 2ay0B1 LEU 32 HB3 0.16 0.11 0.17 -0.04 1.64 2.04 2ay0B1 LEU 32 HG 0.11 0.00 -0.00 -0.04 1.64 1.71 2ay0B1 LEU 32 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.76 2ay0B1 LEU 32 HD23 0.19 0.00 -0.10 -0.04 0.89 0.94 2ay0B1 ILE 33 H 0.07 0.45 -0.18 -0.55 8.25 8.04 2ay0B1 ILE 33 HA -0.00 0.02 0.45 -0.75 4.18 3.89 2ay0B1 ILE 33 HB 0.07 0.09 0.14 -0.04 1.89 2.15 2ay0B1 ILE 33 HG12 0.01 -0.03 0.01 -0.04 1.49 1.43 2ay0B1 ILE 33 HG13 0.04 0.05 0.05 -0.04 1.21 1.30 2ay0B1 ILE 33 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2ay0B1 ILE 33 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.76 2ay0B1 LYS 34 H -0.01 0.50 -0.12 -0.55 8.42 8.24 2ay0B1 LYS 34 HA 0.01 0.02 0.60 -0.75 4.32 4.20 2ay0B1 LYS 34 HB2 -0.08 0.12 0.19 -0.04 1.87 2.05 2ay0B1 LYS 34 HB3 0.09 -0.03 0.04 -0.04 1.79 1.85 2ay0B1 LYS 34 HG2 0.05 0.12 0.09 -0.04 1.46 1.68 2ay0B1 LYS 34 HG3 0.05 -0.02 0.03 -0.04 1.46 1.48 2ay0B1 LYS 34 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2ay0B1 LYS 34 HD3 0.03 -0.00 0.01 -0.04 1.68 1.68 2ay0B1 LYS 34 HE2 0.28 -0.02 0.05 -0.04 2.99 3.26 2ay0B1 LYS 34 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2ay0B1 GLN 35 H -0.37 0.56 -0.10 -0.55 8.47 8.02 2ay0B1 GLN 35 HA -0.21 0.00 0.43 -0.75 4.36 3.82 2ay0B1 GLN 35 HB2 -0.42 0.12 0.18 -0.04 2.15 1.99 2ay0B1 GLN 35 HB3 -0.32 -0.03 -0.02 -0.04 2.02 1.61 2ay0B1 GLN 35 HG2 -1.74 0.23 0.06 -0.04 2.40 0.90 2ay0B1 GLN 35 HG3 -2.12 -0.03 -0.02 -0.04 2.39 0.18 2ay0B1 GLN 35 HE21 -0.15 -0.00 0.00 -0.04 6.97 6.77 2ay0B1 GLN 35 HE22 -0.24 0.01 0.00 -0.04 7.69 7.41 2ay0B1 ALA 36 H -0.09 0.67 -0.09 -0.55 8.40 8.34 2ay0B1 ALA 36 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 2ay0B1 ALA 36 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2ay0B1 ILE 37 H -0.05 0.57 -0.10 -0.55 8.25 8.12 2ay0B1 ILE 37 HA -0.09 -0.00 0.42 -0.75 4.18 3.76 2ay0B1 ILE 37 HB -0.16 0.11 0.20 -0.04 1.89 2.00 2ay0B1 ILE 37 HG12 -0.14 -0.05 0.04 -0.04 1.49 1.30 2ay0B1 ILE 37 HG13 -0.09 0.06 0.10 -0.04 1.21 1.24 2ay0B1 ILE 37 HG23 -0.34 -0.02 -0.12 -0.04 0.93 0.42 2ay0B1 ILE 37 HD13 -0.09 -0.02 -0.04 -0.04 0.88 0.69 2ay0B1 PHE 38 H 0.08 0.62 -0.07 -0.55 8.34 8.42 2ay0B1 PHE 38 HA -0.01 0.02 0.53 -0.75 4.62 4.41 2ay0B1 PHE 38 HB2 -0.09 0.12 0.16 -0.04 3.15 3.30 2ay0B1 PHE 38 HB3 -0.05 -0.02 -0.02 -0.04 3.06 2.93 2ay0B1 PHE 38 HD2 -0.06 0.09 0.02 -0.04 7.28 7.29 2ay0B1 PHE 38 HE2 -0.03 -0.01 -0.00 -0.04 7.38 7.29 2ay0B1 PHE 38 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.24 2ay0B1 SER 39 H 0.09 0.73 0.00 -0.55 8.46 8.74 2ay0B1 SER 39 HA 0.05 -0.01 0.46 -0.75 4.49 4.23 2ay0B1 SER 39 HB2 0.02 -0.03 0.11 -0.04 3.95 4.01 2ay0B1 SER 39 HB3 0.04 0.12 0.20 -0.04 3.93 4.25 2ay0B1 TYR 40 H 0.15 0.57 -0.21 -0.55 8.29 8.25 2ay0B1 TYR 40 HA -0.01 -0.01 0.40 -0.75 4.56 4.19 2ay0B1 TYR 40 HB2 -0.03 0.03 0.12 -0.04 3.06 3.15 2ay0B1 TYR 40 HB3 -0.05 0.10 0.19 -0.04 2.98 3.18 2ay0B1 TYR 40 HD2 -0.03 0.02 -0.12 -0.04 7.15 6.97 2ay0B1 TYR 40 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 2ay0B1 LEU 41 H 0.12 0.58 -0.03 -0.55 8.37 8.49 2ay0B1 LEU 41 HA 0.05 -0.02 0.37 -0.75 4.35 4.00 2ay0B1 LEU 41 HB2 -0.01 0.08 0.17 -0.04 1.64 1.83 2ay0B1 LEU 41 HB3 0.00 -0.05 0.04 -0.04 1.64 1.59 2ay0B1 LEU 41 HG 0.01 0.14 0.12 -0.04 1.64 1.86 2ay0B1 LEU 41 HD13 -0.24 -0.03 -0.02 -0.04 0.93 0.60 2ay0B1 LEU 41 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 2ay0B1 GLU 42 H 0.05 0.64 -0.17 -0.55 8.60 8.58 2ay0B1 GLU 42 HA 0.02 -0.01 0.51 -0.75 4.29 4.06 2ay0B1 GLU 42 HB2 0.03 0.16 0.21 -0.04 2.09 2.45 2ay0B1 GLU 42 HB3 0.01 -0.05 -0.04 -0.04 1.99 1.87 2ay0B1 GLU 42 HG2 0.05 -0.06 0.04 -0.04 2.34 2.33 2ay0B1 GLU 42 HG3 0.11 0.12 0.04 -0.04 2.34 2.58 2ay0B1 GLN 43 H -0.05 0.49 -0.07 -0.55 8.47 8.30 2ay0B1 GLN 43 HA -0.05 -0.03 0.38 -0.75 4.36 3.91 2ay0B1 GLN 43 HB2 -0.19 0.14 0.14 -0.04 2.15 2.20 2ay0B1 GLN 43 HB3 -0.12 -0.08 0.04 -0.04 2.02 1.83 2ay0B1 GLN 43 HG2 -0.04 -0.08 0.04 -0.04 2.40 2.28 2ay0B1 GLN 43 HG3 -0.03 -0.01 0.09 -0.04 2.39 2.39 2ay0B1 LEU 44 H -0.14 0.30 -0.48 -0.55 8.37 7.51 2ay0B1 LEU 44 HA -0.10 0.01 0.42 -0.75 4.35 3.93 2ay0B1 LEU 44 HB2 -0.07 0.24 0.13 -0.04 1.64 1.90 2ay0B1 LEU 44 HB3 -0.04 -0.07 0.07 -0.04 1.64 1.56 2ay0B1 LEU 44 HG -0.07 -0.06 0.02 -0.04 1.64 1.48 2ay0B1 LEU 44 HD13 -0.38 0.05 -0.07 -0.04 0.93 0.50 2ay0B1 LEU 44 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84