============================================================================= 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 3.292 14.739 22.349 -99.200 -91.000 HIS 4 0.900 7.936 15.931 11.988 -99.200 -91.000 TYR 18 0.840 12.836 -3.679 -2.519 -99.200 -91.000 PHE 33 1.000 16.648 -8.187 -5.251 -99.200 -91.000 TYR 37 0.840 16.549 -2.143 -7.932 -99.200 -91.000 PHE 38 1.000 15.660 1.137 -3.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l6eA2 HIS 1 HA 0.02 -0.06 0.18 -0.75 4.63 4.01 1l6eA2 HIS 1 HB2 0.01 -0.01 0.00 -0.04 3.26 3.22 1l6eA2 HIS 1 HB3 0.02 -0.03 -0.07 -0.04 3.20 3.07 1l6eA2 HIS 1 HD2 0.01 -0.00 0.02 -0.04 6.97 6.96 1l6eA2 HIS 1 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 1l6eA2 MET 2 H 0.15 0.13 0.02 -0.55 8.47 8.22 1l6eA2 MET 2 HA -0.01 0.17 0.92 -0.75 4.52 4.85 1l6eA2 MET 2 HB2 0.13 -0.05 0.12 -0.04 2.15 2.31 1l6eA2 MET 2 HB3 -0.05 0.03 0.02 -0.04 2.03 1.98 1l6eA2 MET 2 HG2 -0.00 0.17 -0.13 -0.04 2.63 2.63 1l6eA2 MET 2 HG3 0.03 -0.03 -0.30 -0.04 2.56 2.21 1l6eA2 MET 2 HE3 0.07 -0.01 -0.02 -0.04 2.10 2.09 1l6eA2 GLY 3 H -0.03 0.16 0.08 -0.55 8.43 8.08 1l6eA2 GLY 3 HA2 0.19 0.13 0.68 -0.51 4.01 4.50 1l6eA2 GLY 3 HA3 0.03 0.01 0.27 -0.51 4.01 3.81 1l6eA2 HIS 4 H 0.22 0.17 0.09 -0.55 8.41 8.34 1l6eA2 HIS 4 HA 0.01 0.18 0.88 -0.75 4.63 4.94 1l6eA2 HIS 4 HB2 0.00 -0.03 0.15 -0.04 3.26 3.35 1l6eA2 HIS 4 HB3 0.00 0.01 -0.01 -0.04 3.20 3.16 1l6eA2 HIS 4 HD2 0.00 -0.02 -0.06 -0.04 6.97 6.84 1l6eA2 HIS 4 HE1 0.02 0.06 -0.03 -0.04 7.75 7.75 1l6eA2 ILE 5 H 0.01 0.22 0.07 -0.55 8.25 8.00 1l6eA2 ILE 5 HA 0.04 0.16 0.93 -0.75 4.18 4.55 1l6eA2 ILE 5 HB 0.01 -0.03 -0.05 -0.04 1.89 1.78 1l6eA2 ILE 5 HG12 0.02 0.02 0.07 -0.04 1.49 1.57 1l6eA2 ILE 5 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.16 1l6eA2 ILE 5 HG23 0.00 0.00 0.03 -0.04 0.93 0.93 1l6eA2 ILE 5 HD13 0.01 0.02 -0.21 -0.04 0.88 0.66 1l6eA2 GLN 6 H 0.03 0.28 0.20 -0.55 8.47 8.43 1l6eA2 GLN 6 HA 0.02 0.10 0.44 -0.75 4.36 4.16 1l6eA2 GLN 6 HB2 0.04 -0.04 -0.60 -0.04 2.15 1.50 1l6eA2 GLN 6 HB3 0.02 -0.03 -0.07 -0.04 2.02 1.90 1l6eA2 GLN 6 HG2 0.02 0.00 0.20 -0.04 2.40 2.58 1l6eA2 GLN 6 HG3 0.02 0.06 0.01 -0.04 2.39 2.44 1l6eA2 GLN 6 HE21 0.03 0.01 -0.07 -0.04 6.97 6.90 1l6eA2 GLN 6 HE22 0.02 0.00 -0.04 -0.04 7.69 7.63 1l6eA2 ILE 7 H 0.02 0.18 0.03 -0.55 8.25 7.93 1l6eA2 ILE 7 HA 0.02 0.17 0.78 -0.75 4.18 4.39 1l6eA2 ILE 7 HB 0.01 -0.03 0.04 -0.04 1.89 1.87 1l6eA2 ILE 7 HG12 0.02 0.18 -0.53 -0.04 1.49 1.11 1l6eA2 ILE 7 HG13 0.01 -0.03 -0.09 -0.04 1.21 1.06 1l6eA2 ILE 7 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 1l6eA2 ILE 7 HD13 0.02 -0.01 0.09 -0.04 0.88 0.93 1l6eA2 PRO 8 HA 0.01 0.14 0.50 -0.51 4.44 4.58 1l6eA2 PRO 8 HB2 0.01 0.07 -0.01 -0.04 2.28 2.30 1l6eA2 PRO 8 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 1l6eA2 PRO 8 HG2 0.01 -0.08 0.12 -0.04 2.03 2.04 1l6eA2 PRO 8 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 1l6eA2 PRO 8 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 1l6eA2 PRO 8 HD3 0.01 0.15 -0.01 -0.04 3.65 3.77 1l6eA2 PRO 9 HA 0.02 0.03 0.49 -0.51 4.44 4.47 1l6eA2 PRO 9 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 1l6eA2 PRO 9 HB3 0.02 0.06 0.14 -0.04 2.02 2.19 1l6eA2 PRO 9 HG2 0.01 0.05 0.12 -0.04 2.03 2.16 1l6eA2 PRO 9 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 1l6eA2 PRO 9 HD2 0.01 0.09 0.26 -0.04 3.68 4.00 1l6eA2 PRO 9 HD3 0.01 0.24 0.31 -0.04 3.65 4.17 1l6eA2 GLY 10 H 0.03 0.12 0.14 -0.55 8.43 8.18 1l6eA2 GLY 10 HA2 0.05 -0.01 0.33 -0.51 4.01 3.87 1l6eA2 GLY 10 HA3 0.04 0.25 0.58 -0.51 4.01 4.38 1l6eA2 LEU 11 H 0.04 0.27 -0.86 -0.55 8.37 7.28 1l6eA2 LEU 11 HA 0.06 0.11 0.31 -0.75 4.35 4.06 1l6eA2 LEU 11 HB2 0.02 0.06 0.03 -0.04 1.64 1.71 1l6eA2 LEU 11 HB3 0.03 0.07 0.19 -0.04 1.64 1.90 1l6eA2 LEU 11 HG 0.05 -0.05 -0.18 -0.04 1.64 1.42 1l6eA2 LEU 11 HD13 0.02 0.00 -0.03 -0.04 0.93 0.89 1l6eA2 LEU 11 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 1l6eA2 THR 12 H 0.05 0.21 0.02 -0.55 8.28 8.01 1l6eA2 THR 12 HA 0.08 0.07 0.38 -0.75 4.39 4.16 1l6eA2 THR 12 HB 0.05 -0.14 0.15 -0.04 4.32 4.33 1l6eA2 THR 12 HG23 0.04 0.02 -0.02 -0.04 1.22 1.22 1l6eA2 GLU 13 H 0.06 0.07 -0.14 -0.55 8.60 8.05 1l6eA2 GLU 13 HA 0.06 0.03 0.31 -0.75 4.29 3.93 1l6eA2 GLU 13 HB2 0.05 0.05 0.06 -0.04 2.09 2.21 1l6eA2 GLU 13 HB3 0.05 -0.11 0.08 -0.04 1.99 1.97 1l6eA2 GLU 13 HG2 0.08 0.06 -0.01 -0.04 2.34 2.43 1l6eA2 GLU 13 HG3 0.07 0.05 -0.43 -0.04 2.34 2.00 1l6eA2 LEU 14 H 0.13 0.39 -0.47 -0.55 8.37 7.86 1l6eA2 LEU 14 HA 0.14 -0.03 0.44 -0.75 4.35 4.15 1l6eA2 LEU 14 HB2 0.24 0.29 0.31 -0.04 1.64 2.44 1l6eA2 LEU 14 HB3 0.61 -0.11 0.08 -0.04 1.64 2.18 1l6eA2 LEU 14 HG 0.12 -0.14 0.13 -0.04 1.64 1.70 1l6eA2 LEU 14 HD13 0.14 -0.08 -0.05 -0.04 0.93 0.90 1l6eA2 LEU 14 HD23 0.10 -0.02 0.05 -0.04 0.89 0.97 1l6eA2 LEU 15 H 0.21 0.63 -0.05 -0.55 8.37 8.61 1l6eA2 LEU 15 HA 0.53 0.02 0.56 -0.75 4.35 4.70 1l6eA2 LEU 15 HB2 0.17 0.18 0.25 -0.04 1.64 2.20 1l6eA2 LEU 15 HB3 0.14 -0.10 0.17 -0.04 1.64 1.82 1l6eA2 LEU 15 HG 0.15 -0.02 0.01 -0.04 1.64 1.74 1l6eA2 LEU 15 HD13 0.36 -0.02 -0.00 -0.04 0.93 1.23 1l6eA2 LEU 15 HD23 0.23 0.00 -0.03 -0.04 0.89 1.05 1l6eA2 GLN 16 H 0.11 0.41 0.10 -0.55 8.47 8.54 1l6eA2 GLN 16 HA 0.01 -0.01 0.33 -0.75 4.36 3.94 1l6eA2 GLN 16 HB2 0.06 0.04 0.04 -0.04 2.15 2.24 1l6eA2 GLN 16 HB3 0.03 0.05 -0.07 -0.04 2.02 1.99 1l6eA2 GLN 16 HG2 0.01 0.00 0.06 -0.04 2.40 2.43 1l6eA2 GLN 16 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 1l6eA2 GLN 16 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 1l6eA2 GLN 16 HE22 0.01 0.00 -0.00 -0.04 7.69 7.65 1l6eA2 GLY 17 H 0.11 0.37 -0.67 -0.55 8.43 7.68 1l6eA2 GLY 17 HA2 0.02 0.02 0.48 -0.51 4.01 4.03 1l6eA2 GLY 17 HA3 0.10 0.09 0.29 -0.51 4.01 3.97 1l6eA2 TYR 18 H 0.25 0.53 0.04 -0.55 8.29 8.56 1l6eA2 TYR 18 HA -0.27 0.02 0.49 -0.75 4.56 4.05 1l6eA2 TYR 18 HB2 0.01 -0.04 0.17 -0.04 3.06 3.16 1l6eA2 TYR 18 HB3 0.15 0.34 0.43 -0.04 2.98 3.86 1l6eA2 TYR 18 HD2 0.30 0.00 0.05 -0.04 7.15 7.46 1l6eA2 TYR 18 HE2 0.28 -0.04 -0.07 -0.04 6.85 6.98 1l6eA2 THR 19 H -0.20 0.93 0.03 -0.55 8.28 8.49 1l6eA2 THR 19 HA -0.78 -0.02 0.39 -0.75 4.39 3.22 1l6eA2 THR 19 HB -0.13 0.09 0.01 -0.04 4.32 4.25 1l6eA2 THR 19 HG23 -0.13 -0.02 -0.08 -0.04 1.22 0.95 1l6eA2 VAL 20 H -0.13 0.44 -0.48 -0.55 8.24 7.53 1l6eA2 VAL 20 HA -0.10 -0.01 0.44 -0.75 4.13 3.71 1l6eA2 VAL 20 HB -0.06 0.23 0.25 -0.04 2.12 2.50 1l6eA2 VAL 20 HG13 -0.05 -0.03 -0.06 -0.04 0.97 0.79 1l6eA2 VAL 20 HG23 -0.04 0.00 0.09 -0.04 0.95 0.96 1l6eA2 GLU 21 H -0.14 0.40 -0.38 -0.55 8.60 7.93 1l6eA2 GLU 21 HA -0.05 0.04 0.52 -0.75 4.29 4.04 1l6eA2 GLU 21 HB2 0.37 0.02 0.04 -0.04 2.09 2.48 1l6eA2 GLU 21 HB3 0.04 -0.05 0.12 -0.04 1.99 2.05 1l6eA2 GLU 21 HG2 -0.18 0.02 0.17 -0.04 2.34 2.31 1l6eA2 GLU 21 HG3 -0.22 -0.05 0.45 -0.04 2.34 2.48 1l6eA2 VAL 22 H -0.22 0.35 -0.26 -0.55 8.24 7.55 1l6eA2 VAL 22 HA -0.69 0.08 0.59 -0.75 4.13 3.35 1l6eA2 VAL 22 HB -0.26 0.06 0.08 -0.04 2.12 1.96 1l6eA2 VAL 22 HG13 -0.29 -0.02 -0.01 -0.04 0.97 0.61 1l6eA2 VAL 22 HG23 -0.16 -0.04 0.02 -0.04 0.95 0.73 1l6eA2 LEU 23 H -0.19 0.59 0.05 -0.55 8.37 8.27 1l6eA2 LEU 23 HA -0.11 0.03 0.38 -0.75 4.35 3.89 1l6eA2 LEU 23 HB2 -0.12 0.16 0.21 -0.04 1.64 1.85 1l6eA2 LEU 23 HB3 -0.08 0.01 -0.03 -0.04 1.64 1.50 1l6eA2 LEU 23 HG -0.10 -0.03 0.03 -0.04 1.64 1.51 1l6eA2 LEU 23 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 1l6eA2 LEU 23 HD23 -0.07 0.00 0.05 -0.04 0.89 0.84 1l6eA2 ARG 24 H -0.12 0.26 -0.35 -0.55 8.46 7.70 1l6eA2 ARG 24 HA -0.06 0.07 0.53 -0.75 4.34 4.13 1l6eA2 ARG 24 HB2 -0.07 0.19 0.19 -0.04 1.90 2.17 1l6eA2 ARG 24 HB3 -0.05 -0.02 -0.02 -0.04 1.80 1.67 1l6eA2 ARG 24 HG2 -0.04 -0.03 0.03 -0.04 1.67 1.58 1l6eA2 ARG 24 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 1l6eA2 ARG 24 HD2 -0.06 -0.01 -0.36 -0.04 3.22 2.75 1l6eA2 ARG 24 HD3 -0.07 0.15 0.06 -0.04 3.22 3.33 1l6eA2 GLN 25 H -0.13 0.28 -0.12 -0.55 8.47 7.95 1l6eA2 GLN 25 HA -0.06 0.01 0.43 -0.75 4.36 3.98 1l6eA2 GLN 25 HB2 -0.33 0.16 0.23 -0.04 2.15 2.18 1l6eA2 GLN 25 HB3 -0.07 -0.11 0.05 -0.04 2.02 1.84 1l6eA2 GLN 25 HG2 -0.04 -0.13 0.12 -0.04 2.40 2.30 1l6eA2 GLN 25 HG3 0.07 -0.04 0.15 -0.04 2.39 2.53 1l6eA2 GLN 25 HE21 0.16 -0.02 0.03 -0.04 6.97 7.10 1l6eA2 GLN 25 HE22 0.06 -0.04 0.01 -0.04 7.69 7.68 1l6eA2 GLN 26 H -0.21 0.33 -0.29 -0.55 8.47 7.74 1l6eA2 GLN 26 HA -0.17 -0.01 0.34 -0.75 4.36 3.77 1l6eA2 GLN 26 HB2 -0.08 0.07 -0.60 -0.04 2.15 1.50 1l6eA2 GLN 26 HB3 -0.07 -0.10 0.16 -0.04 2.02 1.97 1l6eA2 GLN 26 HG2 -0.10 0.18 0.04 -0.04 2.40 2.48 1l6eA2 GLN 26 HG3 -0.06 -0.10 0.00 -0.04 2.39 2.19 1l6eA2 GLN 26 HE21 -0.06 -0.10 -0.04 -0.04 6.97 6.73 1l6eA2 GLN 26 HE22 -0.07 -0.02 -0.01 -0.04 7.69 7.55 1l6eA2 PRO 27 HA -0.06 0.17 0.40 -0.51 4.44 4.44 1l6eA2 PRO 27 HB2 0.01 -0.12 -0.01 -0.04 2.28 2.12 1l6eA2 PRO 27 HB3 -0.05 0.05 0.05 -0.04 2.02 2.03 1l6eA2 PRO 27 HG2 -0.26 -0.08 -0.15 -0.04 2.03 1.49 1l6eA2 PRO 27 HG3 -1.21 0.01 -0.00 -0.04 2.03 0.79 1l6eA2 PRO 27 HD2 -0.38 0.06 0.15 -0.04 3.68 3.47 1l6eA2 PRO 27 HD3 -0.56 0.11 -0.07 -0.04 3.65 3.08 1l6eA2 PRO 28 HA -0.01 0.14 0.41 -0.51 4.44 4.48 1l6eA2 PRO 28 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 1l6eA2 PRO 28 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1l6eA2 PRO 28 HG2 0.03 -0.03 0.07 -0.04 2.03 2.06 1l6eA2 PRO 28 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1l6eA2 PRO 28 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 1l6eA2 PRO 28 HD3 -0.00 0.24 0.22 -0.04 3.65 4.06 1l6eA2 ASP 29 H 0.04 0.16 -0.32 -0.55 8.40 7.73 1l6eA2 ASP 29 HA 0.04 0.17 0.82 -0.75 4.63 4.90 1l6eA2 ASP 29 HB2 0.07 -0.00 0.07 -0.04 2.71 2.81 1l6eA2 ASP 29 HB3 0.06 -0.11 -0.02 -0.04 2.70 2.59 1l6eA2 LEU 30 H 0.06 0.22 0.06 -0.55 8.37 8.16 1l6eA2 LEU 30 HA 0.18 0.17 0.54 -0.75 4.35 4.49 1l6eA2 LEU 30 HB2 0.07 0.10 0.13 -0.04 1.64 1.89 1l6eA2 LEU 30 HB3 0.13 -0.05 0.13 -0.04 1.64 1.81 1l6eA2 LEU 30 HG 0.04 0.11 -0.02 -0.04 1.64 1.72 1l6eA2 LEU 30 HD13 0.16 0.01 -0.02 -0.04 0.93 1.04 1l6eA2 LEU 30 HD23 0.41 -0.01 -0.06 -0.04 0.89 1.20 1l6eA2 VAL 31 H 0.10 0.17 0.08 -0.55 8.24 8.04 1l6eA2 VAL 31 HA 0.08 0.08 0.31 -0.75 4.13 3.85 1l6eA2 VAL 31 HB 0.06 -0.07 0.03 -0.04 2.12 2.10 1l6eA2 VAL 31 HG13 0.03 0.03 -0.03 -0.04 0.97 0.96 1l6eA2 VAL 31 HG23 0.05 0.02 0.10 -0.04 0.95 1.08 1l6eA2 ASP 32 H 0.09 0.01 -0.54 -0.55 8.40 7.42 1l6eA2 ASP 32 HA 0.06 0.06 0.42 -0.75 4.63 4.41 1l6eA2 ASP 32 HB2 0.07 -0.05 0.01 -0.04 2.71 2.70 1l6eA2 ASP 32 HB3 0.11 0.09 -0.00 -0.04 2.70 2.86 1l6eA2 PHE 33 H 0.25 0.26 -0.08 -0.55 8.34 8.23 1l6eA2 PHE 33 HA 0.07 0.01 0.47 -0.75 4.62 4.41 1l6eA2 PHE 33 HB2 0.06 0.05 0.22 -0.04 3.15 3.44 1l6eA2 PHE 33 HB3 0.10 -0.04 0.33 -0.04 3.06 3.41 1l6eA2 PHE 33 HD2 0.16 -0.01 -0.17 -0.04 7.28 7.21 1l6eA2 PHE 33 HE2 0.03 0.04 -0.06 -0.04 7.38 7.35 1l6eA2 PHE 33 HZ -0.16 -0.01 -0.10 -0.04 7.32 7.00 1l6eA2 ALA 34 H 0.34 0.93 -0.11 -0.55 8.40 9.02 1l6eA2 ALA 34 HA 0.09 0.02 0.36 -0.75 4.34 4.06 1l6eA2 ALA 34 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.34 1l6eA2 VAL 35 H 0.06 0.34 -0.58 -0.55 8.24 7.51 1l6eA2 VAL 35 HA 0.04 0.02 0.63 -0.75 4.13 4.07 1l6eA2 VAL 35 HB 0.03 0.17 0.32 -0.04 2.12 2.60 1l6eA2 VAL 35 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1l6eA2 VAL 35 HG23 0.00 -0.03 0.01 -0.04 0.95 0.89 1l6eA2 GLU 36 H -0.01 0.81 0.17 -0.55 8.60 9.02 1l6eA2 GLU 36 HA -0.03 -0.00 0.36 -0.75 4.29 3.87 1l6eA2 GLU 36 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1l6eA2 GLU 36 HB3 -0.06 0.20 0.25 -0.04 1.99 2.34 1l6eA2 GLU 36 HG2 -0.24 0.03 -0.07 -0.04 2.34 2.01 1l6eA2 GLU 36 HG3 -0.07 -0.02 -0.33 -0.04 2.34 1.87 1l6eA2 TYR 37 H -0.13 0.52 -0.23 -0.55 8.29 7.90 1l6eA2 TYR 37 HA -0.23 0.04 0.41 -0.75 4.56 4.03 1l6eA2 TYR 37 HB2 -0.62 0.03 0.11 -0.04 3.06 2.53 1l6eA2 TYR 37 HB3 -0.34 0.01 0.14 -0.04 2.98 2.75 1l6eA2 TYR 37 HD2 -0.33 -0.00 0.04 -0.04 7.15 6.82 1l6eA2 TYR 37 HE2 -0.20 0.00 -0.02 -0.04 6.85 6.59 1l6eA2 PHE 38 H -0.00 0.32 -0.15 -0.55 8.34 7.95 1l6eA2 PHE 38 HA -0.37 0.00 0.43 -0.75 4.62 3.93 1l6eA2 PHE 38 HB2 -0.15 0.36 0.35 -0.04 3.15 3.66 1l6eA2 PHE 38 HB3 -0.14 -0.03 0.07 -0.04 3.06 2.92 1l6eA2 PHE 38 HD2 -0.24 0.12 0.12 -0.04 7.28 7.24 1l6eA2 PHE 38 HE2 -0.20 -0.04 0.03 -0.04 7.38 7.12 1l6eA2 PHE 38 HZ 0.09 -0.02 -0.22 -0.04 7.32 7.13 1l6eA2 THR 39 H 0.06 0.55 0.07 -0.55 8.28 8.41 1l6eA2 THR 39 HA -0.01 -0.05 0.33 -0.75 4.39 3.91 1l6eA2 THR 39 HB -0.01 0.20 0.08 -0.04 4.32 4.54 1l6eA2 THR 39 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.98 1l6eA2 ARG 40 H -0.07 0.39 -0.64 -0.55 8.46 7.59 1l6eA2 ARG 40 HA -0.05 -0.02 0.35 -0.75 4.34 3.87 1l6eA2 ARG 40 HB2 -0.10 0.38 0.29 -0.04 1.90 2.43 1l6eA2 ARG 40 HB3 -0.09 -0.10 0.03 -0.04 1.80 1.59 1l6eA2 ARG 40 HG2 -0.03 -0.07 0.04 -0.04 1.67 1.57 1l6eA2 ARG 40 HG3 -0.04 -0.01 0.07 -0.04 1.67 1.65 1l6eA2 ARG 40 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 1l6eA2 ARG 40 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.10 1l6eA2 LEU 41 H -0.18 0.57 -0.03 -0.55 8.37 8.18 1l6eA2 LEU 41 HA -0.11 -0.22 0.51 -0.75 4.35 3.78 1l6eA2 LEU 41 HB2 -0.12 0.32 0.31 -0.04 1.64 2.10 1l6eA2 LEU 41 HB3 -0.07 -0.05 0.05 -0.04 1.64 1.53 1l6eA2 LEU 41 HG -0.22 -0.11 0.13 -0.04 1.64 1.40 1l6eA2 LEU 41 HD13 -0.87 -0.02 0.09 -0.04 0.93 0.09 1l6eA2 LEU 41 HD23 -0.20 -0.02 0.05 -0.04 0.89 0.68 1l6eA2 ARG 42 H -0.04 0.43 -0.30 -0.55 8.46 8.00 1l6eA2 ARG 42 HA -0.02 0.00 0.37 -0.75 4.34 3.94 1l6eA2 ARG 42 HB2 -0.02 0.15 0.15 -0.04 1.90 2.14 1l6eA2 ARG 42 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.74 1l6eA2 ARG 42 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 1l6eA2 ARG 42 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.57 1l6eA2 ARG 42 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 1l6eA2 ARG 42 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.13 1l6eA2 GLU 43 H -0.04 0.40 -0.69 -0.55 8.60 7.72 1l6eA2 GLU 43 HA -0.02 0.13 0.81 -0.75 4.29 4.46 1l6eA2 GLU 43 HB2 -0.02 0.04 0.04 -0.04 2.09 2.11 1l6eA2 GLU 43 HB3 -0.02 -0.08 0.11 -0.04 1.99 1.96 1l6eA2 GLU 43 HG2 -0.02 0.12 -0.43 -0.04 2.34 1.97 1l6eA2 GLU 43 HG3 -0.02 0.18 -0.19 -0.04 2.34 2.26 1l6eA2 ALA 44 H -0.04 0.18 -0.03 -0.55 8.40 7.97 1l6eA2 ALA 44 HA -0.02 0.17 0.88 -0.75 4.34 4.61 1l6eA2 ALA 44 HB3 -0.04 0.03 0.04 -0.04 1.41 1.40 1l6eA2 ARG 45 H -0.05 0.06 0.20 -0.55 8.46 8.12 1l6eA2 ARG 45 HA -0.02 -0.10 0.35 -0.75 4.34 3.81 1l6eA2 ARG 45 HB2 -0.05 -0.09 0.23 -0.04 1.90 1.95 1l6eA2 ARG 45 HB3 -0.03 0.26 0.18 -0.04 1.80 2.18 1l6eA2 ARG 45 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 1l6eA2 ARG 45 HG3 -0.01 0.03 -0.06 -0.04 1.67 1.58 1l6eA2 ARG 45 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1l6eA2 ARG 45 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1l6eA2 ARG 46 H -0.01 -0.04 0.01 -0.55 8.46 7.87 1l6eA2 ARG 46 HA -0.01 -0.01 0.25 -0.75 4.34 3.82 1l6eA2 ARG 46 HB2 -0.01 0.27 0.10 -0.04 1.90 2.22 1l6eA2 ARG 46 HB3 -0.01 0.22 -0.15 -0.04 1.80 1.81 1l6eA2 ARG 46 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.62 1l6eA2 ARG 46 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.61 1l6eA2 ARG 46 HD2 -0.00 -0.06 0.07 -0.04 3.22 3.19 1l6eA2 ARG 46 HD3 -0.00 0.04 0.08 -0.04 3.22 3.29