============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 -7.406 16.796 -2.624 -99.200 -91.000 HIS 4 0.900 -3.637 15.582 -0.324 -99.200 -91.000 TYR 18 0.840 12.874 -3.296 -2.465 -99.200 -91.000 PHE 33 1.000 16.418 -7.819 -4.915 -99.200 -91.000 TYR 37 0.840 16.616 -1.286 -7.612 -99.200 -91.000 PHE 38 1.000 15.757 0.909 -3.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l6eA9 HIS 1 HA -0.02 -0.02 0.12 -0.75 4.63 3.96 1l6eA9 HIS 1 HB2 0.07 0.02 -0.06 -0.04 3.26 3.26 1l6eA9 HIS 1 HB3 -0.07 -0.25 0.05 -0.04 3.20 2.89 1l6eA9 HIS 1 HD2 0.07 0.01 0.00 -0.04 6.97 7.01 1l6eA9 HIS 1 HE1 0.21 0.02 0.01 -0.04 7.75 7.94 1l6eA9 MET 2 H 0.05 -0.07 0.06 -0.55 8.47 7.96 1l6eA9 MET 2 HA 0.02 0.20 0.73 -0.75 4.52 4.72 1l6eA9 MET 2 HB2 -0.01 -0.01 -0.05 -0.04 2.15 2.04 1l6eA9 MET 2 HB3 -0.01 0.10 -0.02 -0.04 2.03 2.06 1l6eA9 MET 2 HG2 -0.04 0.06 -0.30 -0.04 2.63 2.32 1l6eA9 MET 2 HG3 -0.04 -0.15 0.09 -0.04 2.56 2.41 1l6eA9 MET 2 HE3 -0.05 0.01 -0.00 -0.04 2.10 2.01 1l6eA9 GLY 3 H -0.07 0.06 0.10 -0.55 8.43 7.98 1l6eA9 GLY 3 HA2 0.01 0.09 0.68 -0.51 4.01 4.29 1l6eA9 GLY 3 HA3 -0.02 0.05 0.29 -0.51 4.01 3.83 1l6eA9 HIS 4 H 0.08 0.06 0.11 -0.55 8.41 8.11 1l6eA9 HIS 4 HA -0.00 0.24 0.93 -0.75 4.63 5.05 1l6eA9 HIS 4 HB2 -0.05 -0.05 -0.02 -0.04 3.26 3.10 1l6eA9 HIS 4 HB3 -0.06 0.06 -0.04 -0.04 3.20 3.12 1l6eA9 HIS 4 HD2 -0.57 0.02 -0.05 -0.04 6.97 6.32 1l6eA9 HIS 4 HE1 0.01 -0.00 0.05 -0.04 7.75 7.76 1l6eA9 ILE 5 H 0.07 -0.08 0.08 -0.55 8.25 7.77 1l6eA9 ILE 5 HA 0.04 0.27 0.86 -0.75 4.18 4.60 1l6eA9 ILE 5 HB 0.03 -0.02 -0.00 -0.04 1.89 1.85 1l6eA9 ILE 5 HG12 0.01 -0.02 0.11 -0.04 1.49 1.55 1l6eA9 ILE 5 HG13 0.01 0.06 0.11 -0.04 1.21 1.36 1l6eA9 ILE 5 HG23 0.02 0.00 0.03 -0.04 0.93 0.95 1l6eA9 ILE 5 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.85 1l6eA9 GLN 6 H 0.04 0.18 -0.41 -0.55 8.47 7.73 1l6eA9 GLN 6 HA 0.02 0.21 0.81 -0.75 4.36 4.64 1l6eA9 GLN 6 HB2 0.02 -0.16 0.16 -0.04 2.15 2.12 1l6eA9 GLN 6 HB3 0.02 0.03 -0.07 -0.04 2.02 1.95 1l6eA9 GLN 6 HG2 0.02 -0.26 -0.24 -0.04 2.40 1.88 1l6eA9 GLN 6 HG3 0.02 0.26 -0.23 -0.04 2.39 2.39 1l6eA9 GLN 6 HE21 -0.01 0.13 -0.10 -0.04 6.97 6.95 1l6eA9 GLN 6 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1l6eA9 ILE 7 H 0.02 0.04 0.09 -0.55 8.25 7.85 1l6eA9 ILE 7 HA 0.02 0.05 0.34 -0.75 4.18 3.83 1l6eA9 ILE 7 HB 0.02 0.02 0.08 -0.04 1.89 1.97 1l6eA9 ILE 7 HG12 0.02 0.13 -0.33 -0.04 1.49 1.26 1l6eA9 ILE 7 HG13 0.02 -0.05 -0.03 -0.04 1.21 1.12 1l6eA9 ILE 7 HG23 0.02 -0.00 0.09 -0.04 0.93 0.99 1l6eA9 ILE 7 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.70 1l6eA9 PRO 8 HA 0.02 0.20 0.51 -0.51 4.44 4.66 1l6eA9 PRO 8 HB2 0.01 0.09 0.03 -0.04 2.28 2.36 1l6eA9 PRO 8 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 1l6eA9 PRO 8 HG2 0.01 -0.09 0.05 -0.04 2.03 1.96 1l6eA9 PRO 8 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1l6eA9 PRO 8 HD2 0.02 0.00 0.20 -0.04 3.68 3.86 1l6eA9 PRO 8 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 1l6eA9 PRO 9 HA 0.02 0.04 0.50 -0.51 4.44 4.49 1l6eA9 PRO 9 HB2 0.02 0.04 0.02 -0.04 2.28 2.31 1l6eA9 PRO 9 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 1l6eA9 PRO 9 HG2 0.02 0.03 0.13 -0.04 2.03 2.17 1l6eA9 PRO 9 HG3 0.03 0.09 0.12 -0.04 2.03 2.22 1l6eA9 PRO 9 HD2 0.02 0.10 0.26 -0.04 3.68 4.01 1l6eA9 PRO 9 HD3 0.03 0.24 0.24 -0.04 3.65 4.12 1l6eA9 GLY 10 H 0.02 0.13 0.15 -0.55 8.43 8.18 1l6eA9 GLY 10 HA2 0.02 0.00 0.36 -0.51 4.01 3.89 1l6eA9 GLY 10 HA3 0.01 0.24 0.58 -0.51 4.01 4.33 1l6eA9 LEU 11 H 0.01 0.28 -1.03 -0.55 8.37 7.09 1l6eA9 LEU 11 HA 0.00 0.11 0.42 -0.75 4.35 4.13 1l6eA9 LEU 11 HB2 0.00 0.06 -0.04 -0.04 1.64 1.61 1l6eA9 LEU 11 HB3 0.02 0.14 0.03 -0.04 1.64 1.79 1l6eA9 LEU 11 HG 0.00 0.03 -0.00 -0.04 1.64 1.63 1l6eA9 LEU 11 HD13 0.04 -0.02 -0.19 -0.04 0.93 0.72 1l6eA9 LEU 11 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 1l6eA9 THR 12 H 0.03 0.21 -0.09 -0.55 8.28 7.88 1l6eA9 THR 12 HA 0.06 0.07 0.35 -0.75 4.39 4.11 1l6eA9 THR 12 HB 0.03 -0.10 0.15 -0.04 4.32 4.36 1l6eA9 THR 12 HG23 0.03 0.00 -0.06 -0.04 1.22 1.15 1l6eA9 GLU 13 H 0.04 0.09 -0.07 -0.55 8.60 8.12 1l6eA9 GLU 13 HA 0.06 0.04 0.29 -0.75 4.29 3.93 1l6eA9 GLU 13 HB2 0.05 -0.06 0.05 -0.04 2.09 2.09 1l6eA9 GLU 13 HB3 0.06 0.10 -0.05 -0.04 1.99 2.07 1l6eA9 GLU 13 HG2 0.04 -0.05 0.06 -0.04 2.34 2.35 1l6eA9 GLU 13 HG3 0.03 0.03 0.03 -0.04 2.34 2.40 1l6eA9 LEU 14 H 0.08 0.20 -0.43 -0.55 8.37 7.68 1l6eA9 LEU 14 HA 0.23 0.00 0.38 -0.75 4.35 4.22 1l6eA9 LEU 14 HB2 0.07 -0.00 0.12 -0.04 1.64 1.79 1l6eA9 LEU 14 HB3 0.06 0.13 0.15 -0.04 1.64 1.93 1l6eA9 LEU 14 HG 0.36 -0.06 0.04 -0.04 1.64 1.94 1l6eA9 LEU 14 HD13 -0.14 -0.00 0.02 -0.04 0.93 0.76 1l6eA9 LEU 14 HD23 -0.23 0.01 -0.08 -0.04 0.89 0.56 1l6eA9 LEU 15 H 0.15 0.61 -0.11 -0.55 8.37 8.46 1l6eA9 LEU 15 HA 0.46 -0.01 0.51 -0.75 4.35 4.56 1l6eA9 LEU 15 HB2 0.12 0.40 0.28 -0.04 1.64 2.41 1l6eA9 LEU 15 HB3 0.12 -0.17 0.22 -0.04 1.64 1.77 1l6eA9 LEU 15 HG 0.13 -0.03 0.00 -0.04 1.64 1.70 1l6eA9 LEU 15 HD13 0.24 -0.01 -0.10 -0.04 0.93 1.01 1l6eA9 LEU 15 HD23 0.25 -0.00 0.01 -0.04 0.89 1.11 1l6eA9 GLN 16 H 0.10 0.36 0.08 -0.55 8.47 8.47 1l6eA9 GLN 16 HA 0.01 -0.03 0.32 -0.75 4.36 3.90 1l6eA9 GLN 16 HB2 0.06 0.05 -0.01 -0.04 2.15 2.21 1l6eA9 GLN 16 HB3 0.03 0.04 -0.07 -0.04 2.02 1.98 1l6eA9 GLN 16 HG2 0.01 -0.02 0.05 -0.04 2.40 2.40 1l6eA9 GLN 16 HG3 0.03 -0.03 -0.00 -0.04 2.39 2.34 1l6eA9 GLN 16 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1l6eA9 GLN 16 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1l6eA9 GLY 17 H 0.15 0.41 -0.79 -0.55 8.43 7.65 1l6eA9 GLY 17 HA2 0.04 -0.00 0.43 -0.51 4.01 3.97 1l6eA9 GLY 17 HA3 0.16 0.08 0.30 -0.51 4.01 4.04 1l6eA9 TYR 18 H 0.42 0.56 0.15 -0.55 8.29 8.87 1l6eA9 TYR 18 HA -0.27 0.02 0.48 -0.75 4.56 4.03 1l6eA9 TYR 18 HB2 -0.20 -0.03 0.17 -0.04 3.06 2.95 1l6eA9 TYR 18 HB3 0.52 0.25 0.35 -0.04 2.98 4.05 1l6eA9 TYR 18 HD2 0.32 0.01 0.04 -0.04 7.15 7.49 1l6eA9 TYR 18 HE2 0.23 -0.04 -0.07 -0.04 6.85 6.94 1l6eA9 THR 19 H -0.13 0.87 -0.12 -0.55 8.28 8.35 1l6eA9 THR 19 HA -0.76 -0.02 0.41 -0.75 4.39 3.26 1l6eA9 THR 19 HB -0.12 0.08 0.01 -0.04 4.32 4.24 1l6eA9 THR 19 HG23 -0.16 -0.01 -0.02 -0.04 1.22 0.98 1l6eA9 VAL 20 H -0.11 0.66 -0.22 -0.55 8.24 8.02 1l6eA9 VAL 20 HA -0.10 -0.02 0.39 -0.75 4.13 3.64 1l6eA9 VAL 20 HB -0.06 0.21 0.20 -0.04 2.12 2.43 1l6eA9 VAL 20 HG13 -0.04 -0.03 -0.04 -0.04 0.97 0.82 1l6eA9 VAL 20 HG23 -0.04 -0.07 0.06 -0.04 0.95 0.87 1l6eA9 GLU 21 H -0.13 0.33 -0.48 -0.55 8.60 7.78 1l6eA9 GLU 21 HA -0.02 0.05 0.45 -0.75 4.29 4.01 1l6eA9 GLU 21 HB2 0.44 0.02 0.04 -0.04 2.09 2.55 1l6eA9 GLU 21 HB3 0.05 -0.04 0.09 -0.04 1.99 2.05 1l6eA9 GLU 21 HG2 -0.17 0.04 0.15 -0.04 2.34 2.32 1l6eA9 GLU 21 HG3 -0.14 -0.06 0.41 -0.04 2.34 2.50 1l6eA9 VAL 22 H -0.28 0.39 -0.22 -0.55 8.24 7.58 1l6eA9 VAL 22 HA -0.82 0.03 0.51 -0.75 4.13 3.10 1l6eA9 VAL 22 HB -0.34 0.04 0.19 -0.04 2.12 1.97 1l6eA9 VAL 22 HG13 -0.41 -0.02 0.00 -0.04 0.97 0.50 1l6eA9 VAL 22 HG23 -0.48 -0.04 0.11 -0.04 0.95 0.50 1l6eA9 LEU 23 H -0.21 0.59 0.08 -0.55 8.37 8.28 1l6eA9 LEU 23 HA -0.12 0.01 0.33 -0.75 4.35 3.82 1l6eA9 LEU 23 HB2 -0.12 0.10 0.14 -0.04 1.64 1.71 1l6eA9 LEU 23 HB3 -0.09 0.05 -0.04 -0.04 1.64 1.52 1l6eA9 LEU 23 HG -0.09 -0.04 0.06 -0.04 1.64 1.53 1l6eA9 LEU 23 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 1l6eA9 LEU 23 HD23 -0.06 0.01 0.07 -0.04 0.89 0.88 1l6eA9 ARG 24 H -0.12 0.07 -1.08 -0.55 8.46 6.77 1l6eA9 ARG 24 HA -0.05 0.06 0.61 -0.75 4.34 4.20 1l6eA9 ARG 24 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.85 1l6eA9 ARG 24 HB3 -0.05 0.08 0.20 -0.04 1.80 1.99 1l6eA9 ARG 24 HG2 -0.01 -0.03 -0.07 -0.04 1.67 1.52 1l6eA9 ARG 24 HG3 -0.02 -0.00 -0.20 -0.04 1.67 1.41 1l6eA9 ARG 24 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.12 1l6eA9 ARG 24 HD3 -0.03 0.00 -0.01 -0.04 3.22 3.14 1l6eA9 GLN 25 H -0.09 0.55 0.14 -0.55 8.47 8.52 1l6eA9 GLN 25 HA -0.01 0.07 0.61 -0.75 4.36 4.28 1l6eA9 GLN 25 HB2 -0.02 -0.00 0.12 -0.04 2.15 2.21 1l6eA9 GLN 25 HB3 0.09 -0.09 0.07 -0.04 2.02 2.05 1l6eA9 GLN 25 HG2 0.04 0.02 0.12 -0.04 2.40 2.54 1l6eA9 GLN 25 HG3 0.25 -0.08 0.06 -0.04 2.39 2.58 1l6eA9 GLN 25 HE21 0.05 -0.02 0.00 -0.04 6.97 6.96 1l6eA9 GLN 25 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1l6eA9 GLN 26 H -0.17 0.84 0.07 -0.55 8.47 8.67 1l6eA9 GLN 26 HA -0.15 -0.06 0.27 -0.75 4.36 3.66 1l6eA9 GLN 26 HB2 -0.06 0.05 -0.64 -0.04 2.15 1.46 1l6eA9 GLN 26 HB3 -0.05 -0.08 0.15 -0.04 2.02 1.99 1l6eA9 GLN 26 HG2 -0.06 -0.10 -0.03 -0.04 2.40 2.17 1l6eA9 GLN 26 HG3 -0.10 0.03 -0.03 -0.04 2.39 2.25 1l6eA9 GLN 26 HE21 -0.07 0.18 -0.30 -0.04 6.97 6.74 1l6eA9 GLN 26 HE22 -0.05 -0.12 0.02 -0.04 7.69 7.51 1l6eA9 PRO 27 HA 0.00 0.17 0.40 -0.51 4.44 4.50 1l6eA9 PRO 27 HB2 0.07 -0.05 -0.03 -0.04 2.28 2.23 1l6eA9 PRO 27 HB3 0.15 0.04 0.06 -0.04 2.02 2.23 1l6eA9 PRO 27 HG2 -0.27 -0.07 -0.10 -0.04 2.03 1.56 1l6eA9 PRO 27 HG3 -1.08 0.00 0.02 -0.04 2.03 0.93 1l6eA9 PRO 27 HD2 -0.36 0.04 0.14 -0.04 3.68 3.46 1l6eA9 PRO 27 HD3 -0.44 0.11 -0.02 -0.04 3.65 3.26 1l6eA9 PRO 28 HA -0.00 0.14 0.41 -0.51 4.44 4.47 1l6eA9 PRO 28 HB2 0.02 -0.02 0.02 -0.04 2.28 2.26 1l6eA9 PRO 28 HB3 0.01 0.07 0.13 -0.04 2.02 2.18 1l6eA9 PRO 28 HG2 0.04 -0.03 0.08 -0.04 2.03 2.07 1l6eA9 PRO 28 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1l6eA9 PRO 28 HD2 0.05 0.05 0.24 -0.04 3.68 3.99 1l6eA9 PRO 28 HD3 0.02 0.26 0.23 -0.04 3.65 4.12 1l6eA9 ASP 29 H 0.05 0.16 -0.25 -0.55 8.40 7.80 1l6eA9 ASP 29 HA 0.04 0.17 0.84 -0.75 4.63 4.93 1l6eA9 ASP 29 HB2 0.06 0.02 0.05 -0.04 2.71 2.80 1l6eA9 ASP 29 HB3 0.06 -0.14 -0.05 -0.04 2.70 2.53 1l6eA9 LEU 30 H 0.06 0.21 0.07 -0.55 8.37 8.16 1l6eA9 LEU 30 HA 0.15 0.16 0.54 -0.75 4.35 4.44 1l6eA9 LEU 30 HB2 0.06 0.13 0.09 -0.04 1.64 1.87 1l6eA9 LEU 30 HB3 0.10 -0.11 0.18 -0.04 1.64 1.77 1l6eA9 LEU 30 HG 0.20 0.05 -0.02 -0.04 1.64 1.83 1l6eA9 LEU 30 HD13 0.34 -0.03 -0.15 -0.04 0.93 1.05 1l6eA9 LEU 30 HD23 0.05 0.03 -0.03 -0.04 0.89 0.91 1l6eA9 VAL 31 H 0.08 0.16 0.08 -0.55 8.24 8.01 1l6eA9 VAL 31 HA 0.07 0.08 0.32 -0.75 4.13 3.84 1l6eA9 VAL 31 HB 0.05 -0.07 0.02 -0.04 2.12 2.07 1l6eA9 VAL 31 HG13 0.04 0.03 -0.03 -0.04 0.97 0.96 1l6eA9 VAL 31 HG23 0.05 0.02 0.09 -0.04 0.95 1.07 1l6eA9 ASP 32 H 0.08 0.01 -0.52 -0.55 8.40 7.43 1l6eA9 ASP 32 HA 0.05 0.05 0.44 -0.75 4.63 4.42 1l6eA9 ASP 32 HB2 0.06 -0.05 0.03 -0.04 2.71 2.71 1l6eA9 ASP 32 HB3 0.09 0.08 0.03 -0.04 2.70 2.87 1l6eA9 PHE 33 H 0.24 0.26 0.02 -0.55 8.34 8.30 1l6eA9 PHE 33 HA 0.04 0.01 0.44 -0.75 4.62 4.36 1l6eA9 PHE 33 HB2 0.05 0.08 0.23 -0.04 3.15 3.46 1l6eA9 PHE 33 HB3 0.10 -0.08 0.30 -0.04 3.06 3.34 1l6eA9 PHE 33 HD2 0.14 -0.00 -0.23 -0.04 7.28 7.15 1l6eA9 PHE 33 HE2 0.04 0.06 -0.05 -0.04 7.38 7.40 1l6eA9 PHE 33 HZ -0.11 -0.02 -0.20 -0.04 7.32 6.94 1l6eA9 ALA 34 H 0.34 0.57 -0.14 -0.55 8.40 8.62 1l6eA9 ALA 34 HA -0.03 0.01 0.33 -0.75 4.34 3.89 1l6eA9 ALA 34 HB3 -0.02 -0.00 -0.11 -0.04 1.41 1.24 1l6eA9 VAL 35 H 0.06 0.34 -0.65 -0.55 8.24 7.44 1l6eA9 VAL 35 HA 0.05 0.01 0.65 -0.75 4.13 4.09 1l6eA9 VAL 35 HB 0.03 0.19 0.35 -0.04 2.12 2.65 1l6eA9 VAL 35 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1l6eA9 VAL 35 HG23 0.03 -0.04 -0.01 -0.04 0.95 0.88 1l6eA9 GLU 36 H -0.03 1.05 0.28 -0.55 8.60 9.36 1l6eA9 GLU 36 HA -0.04 -0.03 0.36 -0.75 4.29 3.83 1l6eA9 GLU 36 HB2 -0.06 -0.06 0.11 -0.04 2.09 2.04 1l6eA9 GLU 36 HB3 -0.10 0.19 0.21 -0.04 1.99 2.26 1l6eA9 GLU 36 HG2 -0.35 0.03 -0.08 -0.04 2.34 1.90 1l6eA9 GLU 36 HG3 -0.12 -0.02 -0.33 -0.04 2.34 1.83 1l6eA9 TYR 37 H -0.15 0.49 -0.39 -0.55 8.29 7.68 1l6eA9 TYR 37 HA -0.25 0.06 0.48 -0.75 4.56 4.10 1l6eA9 TYR 37 HB2 -0.55 -0.00 0.07 -0.04 3.06 2.53 1l6eA9 TYR 37 HB3 -0.51 0.06 0.14 -0.04 2.98 2.62 1l6eA9 TYR 37 HD2 -0.63 -0.00 0.04 -0.04 7.15 6.52 1l6eA9 TYR 37 HE2 -0.22 -0.00 -0.01 -0.04 6.85 6.58 1l6eA9 PHE 38 H -0.39 0.34 0.01 -0.55 8.34 7.74 1l6eA9 PHE 38 HA -0.58 0.01 0.44 -0.75 4.62 3.75 1l6eA9 PHE 38 HB2 -0.19 0.20 0.34 -0.04 3.15 3.46 1l6eA9 PHE 38 HB3 -0.20 -0.05 0.07 -0.04 3.06 2.84 1l6eA9 PHE 38 HD2 -0.37 0.09 0.12 -0.04 7.28 7.08 1l6eA9 PHE 38 HE2 -0.30 -0.03 0.06 -0.04 7.38 7.06 1l6eA9 PHE 38 HZ 0.30 0.13 0.08 -0.04 7.32 7.79 1l6eA9 THR 39 H 0.01 0.67 0.06 -0.55 8.28 8.47 1l6eA9 THR 39 HA -0.01 -0.04 0.37 -0.75 4.39 3.96 1l6eA9 THR 39 HB -0.02 0.16 -0.02 -0.04 4.32 4.40 1l6eA9 THR 39 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.05 1l6eA9 ARG 40 H -0.06 0.40 -0.45 -0.55 8.46 7.80 1l6eA9 ARG 40 HA -0.02 -0.03 0.41 -0.75 4.34 3.93 1l6eA9 ARG 40 HB2 -0.04 0.33 0.31 -0.04 1.90 2.46 1l6eA9 ARG 40 HB3 -0.01 -0.10 0.06 -0.04 1.80 1.70 1l6eA9 ARG 40 HG2 -0.02 -0.09 0.09 -0.04 1.67 1.61 1l6eA9 ARG 40 HG3 -0.03 0.03 0.16 -0.04 1.67 1.79 1l6eA9 ARG 40 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.14 1l6eA9 ARG 40 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.19 1l6eA9 LEU 41 H -0.10 0.42 -0.41 -0.55 8.37 7.73 1l6eA9 LEU 41 HA -0.03 -0.02 0.49 -0.75 4.35 4.03 1l6eA9 LEU 41 HB2 -0.20 0.07 0.20 -0.04 1.64 1.67 1l6eA9 LEU 41 HB3 -0.05 0.11 0.18 -0.04 1.64 1.84 1l6eA9 LEU 41 HG -0.01 -0.04 -0.03 -0.04 1.64 1.51 1l6eA9 LEU 41 HD13 0.00 -0.02 0.07 -0.04 0.93 0.95 1l6eA9 LEU 41 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1l6eA9 ARG 42 H -0.03 0.45 -0.13 -0.55 8.46 8.19 1l6eA9 ARG 42 HA -0.02 -0.05 0.34 -0.75 4.34 3.85 1l6eA9 ARG 42 HB2 -0.02 0.34 0.23 -0.04 1.90 2.40 1l6eA9 ARG 42 HB3 -0.02 -0.03 -0.03 -0.04 1.80 1.68 1l6eA9 ARG 42 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.61 1l6eA9 ARG 42 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 1l6eA9 ARG 42 HD2 -0.02 0.03 0.01 -0.04 3.22 3.21 1l6eA9 ARG 42 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.12 1l6eA9 GLU 43 H -0.02 0.23 -0.55 -0.55 8.60 7.72 1l6eA9 GLU 43 HA -0.01 0.03 0.48 -0.75 4.29 4.04 1l6eA9 GLU 43 HB2 -0.01 -0.09 0.07 -0.04 2.09 2.01 1l6eA9 GLU 43 HB3 -0.01 0.05 0.13 -0.04 1.99 2.12 1l6eA9 GLU 43 HG2 -0.01 0.07 -0.13 -0.04 2.34 2.23 1l6eA9 GLU 43 HG3 -0.00 0.01 -0.24 -0.04 2.34 2.06 1l6eA9 ALA 44 H -0.01 0.19 -0.08 -0.55 8.40 7.95 1l6eA9 ALA 44 HA 0.00 -0.08 0.33 -0.75 4.34 3.84 1l6eA9 ALA 44 HB3 0.00 -0.03 0.19 -0.04 1.41 1.54 1l6eA9 ARG 45 H -0.00 0.14 -0.09 -0.55 8.46 7.96 1l6eA9 ARG 45 HA 0.00 -0.16 0.31 -0.75 4.34 3.74 1l6eA9 ARG 45 HB2 -0.01 0.11 0.04 -0.04 1.90 2.01 1l6eA9 ARG 45 HB3 -0.01 -0.01 -0.09 -0.04 1.80 1.65 1l6eA9 ARG 45 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.60 1l6eA9 ARG 45 HG3 -0.00 -0.07 0.08 -0.04 1.67 1.64 1l6eA9 ARG 45 HD2 0.00 -0.06 0.02 -0.04 3.22 3.13 1l6eA9 ARG 45 HD3 -0.00 0.05 0.05 -0.04 3.22 3.28 1l6eA9 ARG 46 H 0.00 -0.09 0.10 -0.55 8.46 7.92 1l6eA9 ARG 46 HA -0.00 -0.07 0.24 -0.75 4.34 3.76 1l6eA9 ARG 46 HB2 -0.00 -0.12 -0.40 -0.04 1.90 1.33 1l6eA9 ARG 46 HB3 -0.00 0.35 0.25 -0.04 1.80 2.36 1l6eA9 ARG 46 HG2 -0.00 0.01 0.06 -0.04 1.67 1.69 1l6eA9 ARG 46 HG3 -0.00 -0.06 0.08 -0.04 1.67 1.65 1l6eA9 ARG 46 HD2 -0.00 -0.05 -0.00 -0.04 3.22 3.12 1l6eA9 ARG 46 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.17