============================================================================= 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 6.213 18.087 22.031 -99.200 -91.000 HIS 4 0.900 -1.790 17.057 10.529 -99.200 -91.000 TYR 18 0.840 13.579 -3.937 -2.418 -99.200 -91.000 PHE 33 1.000 16.681 -6.714 -4.994 -99.200 -91.000 TYR 37 0.840 16.879 -0.924 -7.133 -99.200 -91.000 PHE 38 1.000 16.413 1.369 -3.325 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l6eA12 HIS 1 HA 0.01 -0.00 0.17 -0.75 4.63 4.05 1l6eA12 HIS 1 HB2 0.01 -0.05 0.04 -0.04 3.26 3.22 1l6eA12 HIS 1 HB3 0.01 0.02 -0.06 -0.04 3.20 3.13 1l6eA12 HIS 1 HD2 0.00 -0.00 0.04 -0.04 6.97 6.96 1l6eA12 HIS 1 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1l6eA12 MET 2 H 0.08 0.19 0.08 -0.55 8.47 8.27 1l6eA12 MET 2 HA 0.05 -0.01 0.33 -0.75 4.52 4.13 1l6eA12 MET 2 HB2 0.05 0.02 0.09 -0.04 2.15 2.28 1l6eA12 MET 2 HB3 0.03 -0.01 0.04 -0.04 2.03 2.06 1l6eA12 MET 2 HG2 0.03 0.03 0.13 -0.04 2.63 2.78 1l6eA12 MET 2 HG3 0.02 -0.01 0.05 -0.04 2.56 2.58 1l6eA12 MET 2 HE3 0.04 0.00 0.02 -0.04 2.10 2.12 1l6eA12 GLY 3 H 0.08 0.00 -0.37 -0.55 8.43 7.59 1l6eA12 GLY 3 HA2 0.08 -0.04 0.24 -0.51 4.01 3.77 1l6eA12 GLY 3 HA3 0.07 0.11 0.48 -0.51 4.01 4.16 1l6eA12 HIS 4 H 0.12 0.15 0.20 -0.55 8.41 8.34 1l6eA12 HIS 4 HA 0.00 0.18 0.82 -0.75 4.63 4.88 1l6eA12 HIS 4 HB2 0.00 -0.06 -0.09 -0.04 3.26 3.08 1l6eA12 HIS 4 HB3 0.00 0.02 -0.10 -0.04 3.20 3.08 1l6eA12 HIS 4 HD2 0.00 0.02 -0.01 -0.04 6.97 6.93 1l6eA12 HIS 4 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 1l6eA12 ILE 5 H -0.24 0.18 0.14 -0.55 8.25 7.78 1l6eA12 ILE 5 HA -0.01 0.19 0.92 -0.75 4.18 4.53 1l6eA12 ILE 5 HB -0.11 -0.01 0.11 -0.04 1.89 1.84 1l6eA12 ILE 5 HG12 -0.03 -0.02 -0.04 -0.04 1.49 1.35 1l6eA12 ILE 5 HG13 -0.02 0.09 -0.05 -0.04 1.21 1.19 1l6eA12 ILE 5 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 1l6eA12 ILE 5 HD13 -0.05 -0.03 -0.31 -0.04 0.88 0.45 1l6eA12 GLN 6 H 0.00 0.21 -0.00 -0.55 8.47 8.14 1l6eA12 GLN 6 HA 0.00 0.12 0.68 -0.75 4.36 4.41 1l6eA12 GLN 6 HB2 0.03 -0.02 -0.05 -0.04 2.15 2.07 1l6eA12 GLN 6 HB3 0.02 0.02 0.01 -0.04 2.02 2.02 1l6eA12 GLN 6 HG2 0.07 0.06 -0.53 -0.04 2.40 1.96 1l6eA12 GLN 6 HG3 0.06 -0.03 -0.10 -0.04 2.39 2.28 1l6eA12 GLN 6 HE21 0.01 0.37 0.27 -0.04 6.97 7.57 1l6eA12 GLN 6 HE22 0.01 -0.09 0.09 -0.04 7.69 7.66 1l6eA12 ILE 7 H -0.00 0.11 0.02 -0.55 8.25 7.83 1l6eA12 ILE 7 HA -0.01 0.08 0.45 -0.75 4.18 3.95 1l6eA12 ILE 7 HB -0.00 -0.03 0.16 -0.04 1.89 1.97 1l6eA12 ILE 7 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 1l6eA12 ILE 7 HG13 -0.01 -0.00 0.02 -0.04 1.21 1.18 1l6eA12 ILE 7 HG23 -0.00 -0.00 -0.17 -0.04 0.93 0.71 1l6eA12 ILE 7 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 1l6eA12 PRO 8 HA -0.00 0.09 0.49 -0.51 4.44 4.50 1l6eA12 PRO 8 HB2 -0.01 0.05 0.09 -0.04 2.28 2.37 1l6eA12 PRO 8 HB3 -0.00 0.03 0.16 -0.04 2.02 2.17 1l6eA12 PRO 8 HG2 -0.01 -0.05 0.20 -0.04 2.03 2.13 1l6eA12 PRO 8 HG3 -0.01 0.04 0.15 -0.04 2.03 2.17 1l6eA12 PRO 8 HD2 -0.01 -0.02 0.28 -0.04 3.68 3.89 1l6eA12 PRO 8 HD3 -0.00 0.35 0.38 -0.04 3.65 4.34 1l6eA12 PRO 9 HA 0.00 0.07 0.43 -0.51 4.44 4.43 1l6eA12 PRO 9 HB2 0.00 -0.07 0.16 -0.04 2.28 2.34 1l6eA12 PRO 9 HB3 0.00 0.07 0.14 -0.04 2.02 2.20 1l6eA12 PRO 9 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 1l6eA12 PRO 9 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1l6eA12 PRO 9 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1l6eA12 PRO 9 HD3 0.00 0.30 0.28 -0.04 3.65 4.18 1l6eA12 GLY 10 H 0.01 0.15 0.12 -0.55 8.43 8.16 1l6eA12 GLY 10 HA2 0.01 0.03 0.41 -0.51 4.01 3.95 1l6eA12 GLY 10 HA3 0.00 0.23 0.55 -0.51 4.01 4.28 1l6eA12 LEU 11 H 0.00 0.59 -0.76 -0.55 8.37 7.65 1l6eA12 LEU 11 HA 0.01 0.06 0.35 -0.75 4.35 4.01 1l6eA12 LEU 11 HB2 -0.02 0.12 0.09 -0.04 1.64 1.79 1l6eA12 LEU 11 HB3 -0.00 0.07 0.03 -0.04 1.64 1.69 1l6eA12 LEU 11 HG 0.00 -0.17 -0.03 -0.04 1.64 1.40 1l6eA12 LEU 11 HD13 -0.04 0.00 0.07 -0.04 0.93 0.92 1l6eA12 LEU 11 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.84 1l6eA12 THR 12 H 0.01 0.02 -0.53 -0.55 8.28 7.24 1l6eA12 THR 12 HA 0.02 0.04 0.26 -0.75 4.39 3.96 1l6eA12 THR 12 HB 0.02 -0.07 0.06 -0.04 4.32 4.28 1l6eA12 THR 12 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 1l6eA12 GLU 13 H 0.03 0.13 -0.12 -0.55 8.60 8.09 1l6eA12 GLU 13 HA 0.04 0.01 0.31 -0.75 4.29 3.89 1l6eA12 GLU 13 HB2 0.03 0.07 0.12 -0.04 2.09 2.27 1l6eA12 GLU 13 HB3 0.05 0.06 -0.04 -0.04 1.99 2.02 1l6eA12 GLU 13 HG2 0.03 -0.04 0.07 -0.04 2.34 2.35 1l6eA12 GLU 13 HG3 0.03 0.03 0.04 -0.04 2.34 2.39 1l6eA12 LEU 14 H 0.06 0.16 -0.46 -0.55 8.37 7.58 1l6eA12 LEU 14 HA 0.17 0.01 0.41 -0.75 4.35 4.19 1l6eA12 LEU 14 HB2 0.06 0.22 0.28 -0.04 1.64 2.16 1l6eA12 LEU 14 HB3 0.14 -0.04 0.13 -0.04 1.64 1.83 1l6eA12 LEU 14 HG 0.18 -0.00 0.04 -0.04 1.64 1.81 1l6eA12 LEU 14 HD13 0.05 -0.02 0.00 -0.04 0.93 0.92 1l6eA12 LEU 14 HD23 0.03 0.00 0.02 -0.04 0.89 0.91 1l6eA12 LEU 15 H 0.07 0.33 0.13 -0.55 8.37 8.35 1l6eA12 LEU 15 HA 0.07 -0.04 0.37 -0.75 4.35 4.00 1l6eA12 LEU 15 HB2 0.03 0.08 0.11 -0.04 1.64 1.82 1l6eA12 LEU 15 HB3 0.04 -0.00 -0.03 -0.04 1.64 1.61 1l6eA12 LEU 15 HG 0.02 -0.02 0.05 -0.04 1.64 1.65 1l6eA12 LEU 15 HD13 -0.00 0.00 0.05 -0.04 0.93 0.94 1l6eA12 LEU 15 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 1l6eA12 GLN 16 H 0.05 0.70 -0.19 -0.55 8.47 8.49 1l6eA12 GLN 16 HA 0.04 -0.07 0.31 -0.75 4.36 3.88 1l6eA12 GLN 16 HB2 0.03 0.20 -0.23 -0.04 2.15 2.11 1l6eA12 GLN 16 HB3 0.03 0.05 -0.08 -0.04 2.02 1.98 1l6eA12 GLN 16 HG2 0.02 -0.00 -0.03 -0.04 2.40 2.35 1l6eA12 GLN 16 HG3 0.02 -0.04 -0.02 -0.04 2.39 2.32 1l6eA12 GLN 16 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 1l6eA12 GLN 16 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 1l6eA12 GLY 17 H 0.05 0.69 -0.16 -0.55 8.43 8.47 1l6eA12 GLY 17 HA2 -0.00 -0.07 0.39 -0.51 4.01 3.81 1l6eA12 GLY 17 HA3 0.01 0.07 0.39 -0.51 4.01 3.97 1l6eA12 TYR 18 H 0.08 0.45 -0.09 -0.55 8.29 8.18 1l6eA12 TYR 18 HA -0.45 -0.06 0.37 -0.75 4.56 3.66 1l6eA12 TYR 18 HB2 -0.09 0.09 0.22 -0.04 3.06 3.24 1l6eA12 TYR 18 HB3 -0.10 -0.00 0.13 -0.04 2.98 2.96 1l6eA12 TYR 18 HD2 -0.47 0.03 0.01 -0.04 7.15 6.67 1l6eA12 TYR 18 HE2 -0.68 -0.02 -0.08 -0.04 6.85 6.04 1l6eA12 THR 19 H 0.06 0.44 -0.13 -0.55 8.28 8.10 1l6eA12 THR 19 HA -0.05 -0.06 0.39 -0.75 4.39 3.91 1l6eA12 THR 19 HB 0.02 0.21 0.23 -0.04 4.32 4.74 1l6eA12 THR 19 HG23 -0.00 -0.00 -0.21 -0.04 1.22 0.96 1l6eA12 VAL 20 H -0.02 0.53 -0.07 -0.55 8.24 8.13 1l6eA12 VAL 20 HA -0.02 -0.03 0.40 -0.75 4.13 3.73 1l6eA12 VAL 20 HB -0.03 0.14 0.16 -0.04 2.12 2.35 1l6eA12 VAL 20 HG13 -0.01 -0.03 0.05 -0.04 0.97 0.94 1l6eA12 VAL 20 HG23 -0.00 -0.04 0.01 -0.04 0.95 0.87 1l6eA12 GLU 21 H -0.08 0.58 -0.29 -0.55 8.60 8.26 1l6eA12 GLU 21 HA -0.00 0.07 0.67 -0.75 4.29 4.28 1l6eA12 GLU 21 HB2 0.11 -0.04 0.09 -0.04 2.09 2.21 1l6eA12 GLU 21 HB3 0.20 -0.04 0.05 -0.04 1.99 2.16 1l6eA12 GLU 21 HG2 -0.09 -0.03 -0.07 -0.04 2.34 2.11 1l6eA12 GLU 21 HG3 -0.20 0.00 -0.02 -0.04 2.34 2.07 1l6eA12 VAL 22 H -0.17 0.98 0.27 -0.55 8.24 8.77 1l6eA12 VAL 22 HA 0.04 -0.01 0.39 -0.75 4.13 3.80 1l6eA12 VAL 22 HB -0.14 0.05 0.06 -0.04 2.12 2.05 1l6eA12 VAL 22 HG13 -0.09 -0.02 -0.01 -0.04 0.97 0.81 1l6eA12 VAL 22 HG23 -0.71 -0.07 -0.09 -0.04 0.95 0.04 1l6eA12 LEU 23 H -0.05 0.62 -0.22 -0.55 8.37 8.17 1l6eA12 LEU 23 HA -0.03 0.03 0.45 -0.75 4.35 4.05 1l6eA12 LEU 23 HB2 -0.03 0.34 0.17 -0.04 1.64 2.09 1l6eA12 LEU 23 HB3 -0.02 -0.03 -0.05 -0.04 1.64 1.51 1l6eA12 LEU 23 HG -0.02 -0.06 0.00 -0.04 1.64 1.52 1l6eA12 LEU 23 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.79 1l6eA12 LEU 23 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1l6eA12 ARG 24 H -0.03 0.22 -0.28 -0.55 8.46 7.82 1l6eA12 ARG 24 HA -0.03 0.03 0.51 -0.75 4.34 4.10 1l6eA12 ARG 24 HB2 -0.02 0.38 0.32 -0.04 1.90 2.53 1l6eA12 ARG 24 HB3 -0.03 -0.04 0.11 -0.04 1.80 1.79 1l6eA12 ARG 24 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 1l6eA12 ARG 24 HG3 -0.02 -0.01 0.09 -0.04 1.67 1.69 1l6eA12 ARG 24 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1l6eA12 ARG 24 HD3 -0.02 0.08 0.08 -0.04 3.22 3.33 1l6eA12 GLN 25 H -0.04 0.97 0.13 -0.55 8.47 8.98 1l6eA12 GLN 25 HA -0.09 0.03 0.50 -0.75 4.36 4.05 1l6eA12 GLN 25 HB2 -0.15 -0.01 -0.02 -0.04 2.15 1.93 1l6eA12 GLN 25 HB3 -0.26 -0.10 0.00 -0.04 2.02 1.63 1l6eA12 GLN 25 HG2 -0.06 0.15 0.19 -0.04 2.40 2.63 1l6eA12 GLN 25 HG3 -0.25 -0.11 -0.01 -0.04 2.39 1.99 1l6eA12 GLN 25 HE21 -0.17 -0.05 -0.02 -0.04 6.97 6.70 1l6eA12 GLN 25 HE22 -0.09 -0.01 -0.04 -0.04 7.69 7.51 1l6eA12 GLN 26 H -0.04 0.22 -0.28 -0.55 8.47 7.82 1l6eA12 GLN 26 HA -0.03 0.08 0.40 -0.75 4.36 4.05 1l6eA12 GLN 26 HB2 -0.04 0.05 -0.64 -0.04 2.15 1.48 1l6eA12 GLN 26 HB3 -0.03 -0.11 0.18 -0.04 2.02 2.02 1l6eA12 GLN 26 HG2 -0.02 0.08 0.13 -0.04 2.40 2.55 1l6eA12 GLN 26 HG3 -0.02 0.14 0.02 -0.04 2.39 2.49 1l6eA12 GLN 26 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 1l6eA12 GLN 26 HE22 -0.01 -0.08 0.01 -0.04 7.69 7.56 1l6eA12 PRO 27 HA -0.07 0.16 0.38 -0.51 4.44 4.40 1l6eA12 PRO 27 HB2 -0.02 -0.07 -0.06 -0.04 2.28 2.09 1l6eA12 PRO 27 HB3 -0.18 0.03 0.02 -0.04 2.02 1.84 1l6eA12 PRO 27 HG2 0.09 -0.06 -0.16 -0.04 2.03 1.85 1l6eA12 PRO 27 HG3 0.04 -0.03 -0.05 -0.04 2.03 1.95 1l6eA12 PRO 27 HD2 -0.00 0.10 0.16 -0.04 3.68 3.89 1l6eA12 PRO 27 HD3 -0.09 0.03 -0.23 -0.04 3.65 3.32 1l6eA12 PRO 28 HA -0.00 0.15 0.43 -0.51 4.44 4.50 1l6eA12 PRO 28 HB2 0.00 -0.02 0.00 -0.04 2.28 2.23 1l6eA12 PRO 28 HB3 -0.01 0.07 0.12 -0.04 2.02 2.16 1l6eA12 PRO 28 HG2 -0.00 -0.05 0.11 -0.04 2.03 2.05 1l6eA12 PRO 28 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 1l6eA12 PRO 28 HD2 -0.04 0.06 0.23 -0.04 3.68 3.89 1l6eA12 PRO 28 HD3 -0.03 0.24 0.22 -0.04 3.65 4.03 1l6eA12 ASP 29 H 0.02 0.18 -0.12 -0.55 8.40 7.94 1l6eA12 ASP 29 HA 0.05 0.19 0.82 -0.75 4.63 4.94 1l6eA12 ASP 29 HB2 0.05 -0.08 0.02 -0.04 2.71 2.66 1l6eA12 ASP 29 HB3 0.05 -0.02 0.03 -0.04 2.70 2.72 1l6eA12 LEU 30 H 0.08 0.22 0.09 -0.55 8.37 8.21 1l6eA12 LEU 30 HA 0.20 0.13 0.50 -0.75 4.35 4.44 1l6eA12 LEU 30 HB2 0.15 -0.03 0.11 -0.04 1.64 1.83 1l6eA12 LEU 30 HB3 0.19 0.03 0.05 -0.04 1.64 1.86 1l6eA12 LEU 30 HG 0.06 -0.02 -0.06 -0.04 1.64 1.58 1l6eA12 LEU 30 HD13 0.06 0.02 0.04 -0.04 0.93 1.01 1l6eA12 LEU 30 HD23 -0.06 0.03 -0.03 -0.04 0.89 0.79 1l6eA12 VAL 31 H 0.12 0.12 0.01 -0.55 8.24 7.93 1l6eA12 VAL 31 HA 0.12 0.08 0.29 -0.75 4.13 3.87 1l6eA12 VAL 31 HB 0.08 -0.13 0.06 -0.04 2.12 2.09 1l6eA12 VAL 31 HG13 0.06 0.03 -0.05 -0.04 0.97 0.98 1l6eA12 VAL 31 HG23 0.07 0.02 0.08 -0.04 0.95 1.08 1l6eA12 ASP 32 H 0.11 0.08 -0.28 -0.55 8.40 7.76 1l6eA12 ASP 32 HA 0.11 0.04 0.36 -0.75 4.63 4.38 1l6eA12 ASP 32 HB2 0.07 0.04 0.07 -0.04 2.71 2.85 1l6eA12 ASP 32 HB3 0.08 -0.04 0.07 -0.04 2.70 2.76 1l6eA12 PHE 33 H 0.26 0.20 -0.22 -0.55 8.34 8.02 1l6eA12 PHE 33 HA 0.06 -0.00 0.39 -0.75 4.62 4.32 1l6eA12 PHE 33 HB2 -0.00 0.09 0.20 -0.04 3.15 3.39 1l6eA12 PHE 33 HB3 0.09 -0.03 0.31 -0.04 3.06 3.40 1l6eA12 PHE 33 HD2 -0.09 -0.05 -0.03 -0.04 7.28 7.07 1l6eA12 PHE 33 HE2 -0.22 -0.01 -0.18 -0.04 7.38 6.92 1l6eA12 PHE 33 HZ -0.28 0.01 -0.06 -0.04 7.32 6.95 1l6eA12 ALA 34 H 0.37 0.57 0.02 -0.55 8.40 8.81 1l6eA12 ALA 34 HA -0.05 -0.06 0.33 -0.75 4.34 3.81 1l6eA12 ALA 34 HB3 0.11 0.01 -0.02 -0.04 1.41 1.47 1l6eA12 VAL 35 H 0.22 0.40 -0.85 -0.55 8.24 7.46 1l6eA12 VAL 35 HA 0.17 -0.01 0.62 -0.75 4.13 4.15 1l6eA12 VAL 35 HB 0.14 0.21 0.32 -0.04 2.12 2.75 1l6eA12 VAL 35 HG13 0.08 -0.04 -0.08 -0.04 0.97 0.89 1l6eA12 VAL 35 HG23 0.10 -0.03 -0.07 -0.04 0.95 0.91 1l6eA12 GLU 36 H 0.18 0.85 0.34 -0.55 8.60 9.42 1l6eA12 GLU 36 HA 0.10 -0.03 0.38 -0.75 4.29 3.98 1l6eA12 GLU 36 HB2 0.08 -0.04 0.11 -0.04 2.09 2.19 1l6eA12 GLU 36 HB3 0.16 0.12 0.16 -0.04 1.99 2.39 1l6eA12 GLU 36 HG2 0.26 -0.00 -0.13 -0.04 2.34 2.42 1l6eA12 GLU 36 HG3 0.12 -0.01 -0.31 -0.04 2.34 2.10 1l6eA12 TYR 37 H 0.35 0.74 -0.35 -0.55 8.29 8.49 1l6eA12 TYR 37 HA 0.08 0.07 0.47 -0.75 4.56 4.42 1l6eA12 TYR 37 HB2 0.41 -0.03 -0.02 -0.04 3.06 3.38 1l6eA12 TYR 37 HB3 -0.14 0.07 -0.01 -0.04 2.98 2.86 1l6eA12 TYR 37 HD2 -0.82 0.00 -0.02 -0.04 7.15 6.28 1l6eA12 TYR 37 HE2 -0.50 -0.01 -0.05 -0.04 6.85 6.25 1l6eA12 PHE 38 H -0.15 0.38 0.01 -0.55 8.34 8.03 1l6eA12 PHE 38 HA -0.53 -0.01 0.41 -0.75 4.62 3.73 1l6eA12 PHE 38 HB2 -0.06 0.37 0.38 -0.04 3.15 3.80 1l6eA12 PHE 38 HB3 -0.12 -0.06 0.06 -0.04 3.06 2.90 1l6eA12 PHE 38 HD2 -0.23 0.09 0.11 -0.04 7.28 7.22 1l6eA12 PHE 38 HE2 -0.19 -0.04 0.01 -0.04 7.38 7.12 1l6eA12 PHE 38 HZ -0.08 -0.05 -0.06 -0.04 7.32 7.09 1l6eA12 THR 39 H 0.11 0.73 -0.01 -0.55 8.28 8.56 1l6eA12 THR 39 HA 0.03 -0.04 0.38 -0.75 4.39 4.01 1l6eA12 THR 39 HB 0.06 0.19 0.05 -0.04 4.32 4.59 1l6eA12 THR 39 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.05 1l6eA12 ARG 40 H 0.01 0.39 -0.39 -0.55 8.46 7.93 1l6eA12 ARG 40 HA 0.01 -0.01 0.43 -0.75 4.34 4.01 1l6eA12 ARG 40 HB2 0.04 0.43 0.30 -0.04 1.90 2.62 1l6eA12 ARG 40 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1l6eA12 ARG 40 HG2 0.03 -0.05 0.05 -0.04 1.67 1.66 1l6eA12 ARG 40 HG3 0.02 -0.06 0.07 -0.04 1.67 1.66 1l6eA12 ARG 40 HD2 0.05 0.12 0.14 -0.04 3.22 3.49 1l6eA12 ARG 40 HD3 0.06 -0.04 0.05 -0.04 3.22 3.25 1l6eA12 LEU 41 H -0.10 0.44 -0.27 -0.55 8.37 7.89 1l6eA12 LEU 41 HA -0.04 0.03 0.51 -0.75 4.35 4.10 1l6eA12 LEU 41 HB2 -0.31 0.16 0.20 -0.04 1.64 1.64 1l6eA12 LEU 41 HB3 -0.07 -0.05 0.01 -0.04 1.64 1.49 1l6eA12 LEU 41 HG -0.11 0.01 -0.00 -0.04 1.64 1.50 1l6eA12 LEU 41 HD13 -0.21 -0.02 -0.03 -0.04 0.93 0.62 1l6eA12 LEU 41 HD23 -0.00 -0.02 0.08 -0.04 0.89 0.91 1l6eA12 ARG 42 H -0.02 0.58 -0.15 -0.55 8.46 8.32 1l6eA12 ARG 42 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 1l6eA12 ARG 42 HB2 -0.02 -0.08 0.08 -0.04 1.90 1.84 1l6eA12 ARG 42 HB3 -0.00 0.18 0.23 -0.04 1.80 2.17 1l6eA12 ARG 42 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.58 1l6eA12 ARG 42 HG3 -0.01 0.10 -0.58 -0.04 1.67 1.14 1l6eA12 ARG 42 HD2 -0.01 -0.00 -0.10 -0.04 3.22 3.06 1l6eA12 ARG 42 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.12 1l6eA12 GLU 43 H -0.00 0.40 -0.14 -0.55 8.60 8.31 1l6eA12 GLU 43 HA -0.00 -0.00 0.31 -0.75 4.29 3.85 1l6eA12 GLU 43 HB2 0.00 0.11 0.10 -0.04 2.09 2.27 1l6eA12 GLU 43 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 1l6eA12 GLU 43 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 1l6eA12 GLU 43 HG3 0.00 -0.02 0.02 -0.04 2.34 2.29 1l6eA12 ALA 44 H -0.01 0.10 -1.02 -0.55 8.40 6.93 1l6eA12 ALA 44 HA 0.00 0.01 0.42 -0.75 4.34 4.02 1l6eA12 ALA 44 HB3 0.00 -0.02 0.14 -0.04 1.41 1.50 1l6eA12 ARG 45 H -0.00 0.23 0.05 -0.55 8.46 8.18 1l6eA12 ARG 45 HA 0.00 -0.06 0.28 -0.75 4.34 3.82 1l6eA12 ARG 45 HB2 -0.01 0.19 0.12 -0.04 1.90 2.16 1l6eA12 ARG 45 HB3 -0.00 -0.08 0.18 -0.04 1.80 1.85 1l6eA12 ARG 45 HG2 -0.00 0.01 0.16 -0.04 1.67 1.80 1l6eA12 ARG 45 HG3 -0.01 0.01 0.10 -0.04 1.67 1.73 1l6eA12 ARG 45 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 1l6eA12 ARG 45 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.18 1l6eA12 ARG 46 H -0.00 0.13 -0.01 -0.55 8.46 8.02 1l6eA12 ARG 46 HA -0.00 0.30 0.64 -0.75 4.34 4.52 1l6eA12 ARG 46 HB2 -0.00 -0.08 -0.12 -0.04 1.90 1.65 1l6eA12 ARG 46 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.78 1l6eA12 ARG 46 HG2 -0.00 -0.07 -0.02 -0.04 1.67 1.54 1l6eA12 ARG 46 HG3 -0.00 -0.02 0.07 -0.04 1.67 1.68 1l6eA12 ARG 46 HD2 0.00 0.19 0.25 -0.04 3.22 3.62 1l6eA12 ARG 46 HD3 0.00 -0.10 -0.49 -0.04 3.22 2.59