============================================================================= 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 15.030 18.134 16.057 -99.200 -91.000 HIS 4 0.900 4.916 21.627 11.069 -99.200 -91.000 TYR 18 0.840 13.349 -3.120 -2.690 -99.200 -91.000 PHE 33 1.000 16.834 -7.160 -4.543 -99.200 -91.000 TYR 37 0.840 16.731 -1.853 -7.209 -99.200 -91.000 PHE 38 1.000 16.524 0.829 -3.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l6eA1 HIS 1 HA -0.03 -0.04 0.12 -0.75 4.63 3.92 1l6eA1 HIS 1 HB2 -0.02 0.00 0.07 -0.04 3.26 3.27 1l6eA1 HIS 1 HB3 -0.02 0.01 0.12 -0.04 3.20 3.26 1l6eA1 HIS 1 HD2 -0.01 0.00 0.01 -0.04 6.97 6.93 1l6eA1 HIS 1 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 1l6eA1 MET 2 H -0.09 0.02 0.11 -0.55 8.47 7.97 1l6eA1 MET 2 HA -0.04 0.20 0.94 -0.75 4.52 4.86 1l6eA1 MET 2 HB2 -0.14 -0.10 0.14 -0.04 2.15 2.01 1l6eA1 MET 2 HB3 -0.13 0.09 0.03 -0.04 2.03 1.98 1l6eA1 MET 2 HG2 -0.02 0.02 -0.01 -0.04 2.63 2.58 1l6eA1 MET 2 HG3 -0.01 0.01 -0.34 -0.04 2.56 2.18 1l6eA1 MET 2 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 1l6eA1 GLY 3 H -0.27 -0.04 0.14 -0.55 8.43 7.72 1l6eA1 GLY 3 HA2 -0.21 -0.05 0.40 -0.51 4.01 3.64 1l6eA1 GLY 3 HA3 -0.13 0.18 0.53 -0.51 4.01 4.08 1l6eA1 HIS 4 H -0.03 0.01 0.20 -0.55 8.41 8.05 1l6eA1 HIS 4 HA -0.00 0.26 0.82 -0.75 4.63 4.96 1l6eA1 HIS 4 HB2 -0.00 -0.04 0.03 -0.04 3.26 3.21 1l6eA1 HIS 4 HB3 -0.00 0.02 0.10 -0.04 3.20 3.27 1l6eA1 HIS 4 HD2 -0.00 0.04 -0.03 -0.04 6.97 6.93 1l6eA1 HIS 4 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.65 1l6eA1 ILE 5 H 0.02 -0.06 0.17 -0.55 8.25 7.83 1l6eA1 ILE 5 HA 0.04 0.20 0.86 -0.75 4.18 4.53 1l6eA1 ILE 5 HB 0.02 0.00 0.10 -0.04 1.89 1.96 1l6eA1 ILE 5 HG12 0.07 -0.17 -0.17 -0.04 1.49 1.18 1l6eA1 ILE 5 HG13 0.03 0.04 0.00 -0.04 1.21 1.24 1l6eA1 ILE 5 HG23 0.01 -0.03 0.04 -0.04 0.93 0.92 1l6eA1 ILE 5 HD13 0.03 0.03 -0.03 -0.04 0.88 0.88 1l6eA1 GLN 6 H 0.01 0.15 0.04 -0.55 8.47 8.13 1l6eA1 GLN 6 HA 0.00 0.19 0.68 -0.75 4.36 4.48 1l6eA1 GLN 6 HB2 0.01 0.01 -0.29 -0.04 2.15 1.84 1l6eA1 GLN 6 HB3 0.01 -0.01 0.15 -0.04 2.02 2.12 1l6eA1 GLN 6 HG2 0.00 -0.03 0.06 -0.04 2.40 2.39 1l6eA1 GLN 6 HG3 -0.00 0.03 0.09 -0.04 2.39 2.47 1l6eA1 GLN 6 HE21 -0.00 0.08 -0.35 -0.04 6.97 6.66 1l6eA1 GLN 6 HE22 -0.00 0.02 -0.13 -0.04 7.69 7.54 1l6eA1 ILE 7 H 0.00 0.13 -0.12 -0.55 8.25 7.71 1l6eA1 ILE 7 HA 0.00 0.23 0.84 -0.75 4.18 4.51 1l6eA1 ILE 7 HB 0.01 -0.06 0.12 -0.04 1.89 1.92 1l6eA1 ILE 7 HG12 0.01 -0.10 -0.59 -0.04 1.49 0.77 1l6eA1 ILE 7 HG13 0.01 -0.01 -0.06 -0.04 1.21 1.11 1l6eA1 ILE 7 HG23 0.01 0.00 -0.09 -0.04 0.93 0.80 1l6eA1 ILE 7 HD13 0.01 0.06 0.06 -0.04 0.88 0.96 1l6eA1 PRO 8 HA -0.01 0.14 0.47 -0.51 4.44 4.54 1l6eA1 PRO 8 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.23 1l6eA1 PRO 8 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 1l6eA1 PRO 8 HG2 -0.00 -0.07 0.12 -0.04 2.03 2.03 1l6eA1 PRO 8 HG3 -0.00 0.08 0.03 -0.04 2.03 2.10 1l6eA1 PRO 8 HD2 0.00 0.12 0.15 -0.04 3.68 3.90 1l6eA1 PRO 8 HD3 -0.00 0.16 -0.13 -0.04 3.65 3.64 1l6eA1 PRO 9 HA 0.00 0.03 0.50 -0.51 4.44 4.46 1l6eA1 PRO 9 HB2 -0.00 0.03 0.00 -0.04 2.28 2.27 1l6eA1 PRO 9 HB3 0.00 0.06 0.12 -0.04 2.02 2.15 1l6eA1 PRO 9 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1l6eA1 PRO 9 HG3 -0.00 0.06 0.12 -0.04 2.03 2.17 1l6eA1 PRO 9 HD2 -0.01 0.06 0.26 -0.04 3.68 3.95 1l6eA1 PRO 9 HD3 -0.00 0.48 0.44 -0.04 3.65 4.53 1l6eA1 GLY 10 H 0.01 0.15 0.19 -0.55 8.43 8.23 1l6eA1 GLY 10 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 1l6eA1 GLY 10 HA3 0.00 0.16 0.39 -0.51 4.01 4.05 1l6eA1 LEU 11 H 0.00 0.13 -0.77 -0.55 8.37 7.19 1l6eA1 LEU 11 HA -0.01 0.15 0.55 -0.75 4.35 4.29 1l6eA1 LEU 11 HB2 -0.01 0.04 -0.17 -0.04 1.64 1.45 1l6eA1 LEU 11 HB3 -0.00 0.15 0.04 -0.04 1.64 1.79 1l6eA1 LEU 11 HG -0.02 0.02 -0.03 -0.04 1.64 1.57 1l6eA1 LEU 11 HD13 0.01 -0.01 -0.29 -0.04 0.93 0.59 1l6eA1 LEU 11 HD23 -0.03 -0.02 0.06 -0.04 0.89 0.87 1l6eA1 THR 12 H 0.01 0.10 -0.01 -0.55 8.28 7.84 1l6eA1 THR 12 HA 0.03 0.11 0.36 -0.75 4.39 4.13 1l6eA1 THR 12 HB 0.02 -0.17 0.17 -0.04 4.32 4.30 1l6eA1 THR 12 HG23 0.02 0.02 -0.05 -0.04 1.22 1.18 1l6eA1 GLU 13 H 0.03 0.06 -0.09 -0.55 8.60 8.06 1l6eA1 GLU 13 HA 0.05 0.05 0.29 -0.75 4.29 3.93 1l6eA1 GLU 13 HB2 0.03 -0.05 0.10 -0.04 2.09 2.13 1l6eA1 GLU 13 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 1l6eA1 GLU 13 HG2 0.04 0.05 -0.02 -0.04 2.34 2.37 1l6eA1 GLU 13 HG3 0.05 0.01 -0.01 -0.04 2.34 2.35 1l6eA1 LEU 14 H 0.05 0.12 -0.39 -0.55 8.37 7.61 1l6eA1 LEU 14 HA 0.14 -0.00 0.30 -0.75 4.35 4.04 1l6eA1 LEU 14 HB2 0.04 0.15 0.14 -0.04 1.64 1.94 1l6eA1 LEU 14 HB3 0.09 -0.01 0.02 -0.04 1.64 1.70 1l6eA1 LEU 14 HG 0.06 -0.05 0.10 -0.04 1.64 1.70 1l6eA1 LEU 14 HD13 -0.00 0.03 0.04 -0.04 0.93 0.95 1l6eA1 LEU 14 HD23 0.19 -0.02 0.02 -0.04 0.89 1.04 1l6eA1 LEU 15 H 0.06 0.53 -0.11 -0.55 8.37 8.31 1l6eA1 LEU 15 HA 0.11 -0.06 0.38 -0.75 4.35 4.02 1l6eA1 LEU 15 HB2 0.05 0.16 0.26 -0.04 1.64 2.07 1l6eA1 LEU 15 HB3 0.08 -0.09 0.03 -0.04 1.64 1.62 1l6eA1 LEU 15 HG 0.01 0.17 0.15 -0.04 1.64 1.94 1l6eA1 LEU 15 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1l6eA1 LEU 15 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.84 1l6eA1 GLN 16 H 0.07 0.78 -0.08 -0.55 8.47 8.70 1l6eA1 GLN 16 HA 0.06 -0.07 0.32 -0.75 4.36 3.93 1l6eA1 GLN 16 HB2 0.05 0.12 0.09 -0.04 2.15 2.37 1l6eA1 GLN 16 HB3 0.06 -0.02 0.09 -0.04 2.02 2.10 1l6eA1 GLN 16 HG2 0.04 -0.02 0.00 -0.04 2.40 2.38 1l6eA1 GLN 16 HG3 0.04 -0.04 -0.02 -0.04 2.39 2.33 1l6eA1 GLN 16 HE21 0.04 -0.05 -0.09 -0.04 6.97 6.82 1l6eA1 GLN 16 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 1l6eA1 GLY 17 H 0.10 0.54 -0.07 -0.55 8.43 8.46 1l6eA1 GLY 17 HA2 0.06 -0.04 0.34 -0.51 4.01 3.86 1l6eA1 GLY 17 HA3 0.11 0.05 0.31 -0.51 4.01 3.97 1l6eA1 TYR 18 H 0.22 0.47 -0.20 -0.55 8.29 8.23 1l6eA1 TYR 18 HA -0.22 -0.07 0.38 -0.75 4.56 3.90 1l6eA1 TYR 18 HB2 0.08 0.11 0.27 -0.04 3.06 3.48 1l6eA1 TYR 18 HB3 0.03 -0.05 0.19 -0.04 2.98 3.11 1l6eA1 TYR 18 HD2 -0.24 0.01 0.02 -0.04 7.15 6.89 1l6eA1 TYR 18 HE2 -0.24 -0.01 -0.03 -0.04 6.85 6.54 1l6eA1 THR 19 H 0.13 0.46 -0.00 -0.55 8.28 8.32 1l6eA1 THR 19 HA -0.07 -0.06 0.36 -0.75 4.39 3.86 1l6eA1 THR 19 HB 0.05 0.15 0.18 -0.04 4.32 4.66 1l6eA1 THR 19 HG23 -0.00 -0.01 -0.17 -0.04 1.22 0.99 1l6eA1 VAL 20 H 0.00 0.49 -0.35 -0.55 8.24 7.83 1l6eA1 VAL 20 HA -0.03 -0.02 0.45 -0.75 4.13 3.77 1l6eA1 VAL 20 HB 0.01 0.19 0.19 -0.04 2.12 2.46 1l6eA1 VAL 20 HG13 0.00 -0.03 0.04 -0.04 0.97 0.93 1l6eA1 VAL 20 HG23 0.02 0.03 -0.07 -0.04 0.95 0.88 1l6eA1 GLU 21 H -0.10 0.66 -0.10 -0.55 8.60 8.50 1l6eA1 GLU 21 HA -0.06 0.10 0.65 -0.75 4.29 4.24 1l6eA1 GLU 21 HB2 -0.10 -0.09 0.13 -0.04 2.09 2.00 1l6eA1 GLU 21 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1l6eA1 GLU 21 HG2 -0.06 -0.02 -0.06 -0.04 2.34 2.16 1l6eA1 GLU 21 HG3 -0.16 0.03 0.10 -0.04 2.34 2.27 1l6eA1 VAL 22 H -0.37 0.47 0.17 -0.55 8.24 7.96 1l6eA1 VAL 22 HA -0.78 0.02 0.26 -0.75 4.13 2.87 1l6eA1 VAL 22 HB -0.34 0.05 -0.01 -0.04 2.12 1.78 1l6eA1 VAL 22 HG13 -0.42 -0.02 0.01 -0.04 0.97 0.51 1l6eA1 VAL 22 HG23 -0.80 -0.01 -0.00 -0.04 0.95 0.11 1l6eA1 LEU 23 H -0.18 0.24 -0.82 -0.55 8.37 7.06 1l6eA1 LEU 23 HA -0.13 0.06 0.67 -0.75 4.35 4.21 1l6eA1 LEU 23 HB2 -0.09 0.46 0.18 -0.04 1.64 2.15 1l6eA1 LEU 23 HB3 -0.07 -0.04 -0.02 -0.04 1.64 1.47 1l6eA1 LEU 23 HG -0.08 -0.04 0.04 -0.04 1.64 1.52 1l6eA1 LEU 23 HD13 -0.10 0.03 -0.00 -0.04 0.93 0.81 1l6eA1 LEU 23 HD23 -0.04 -0.03 -0.00 -0.04 0.89 0.78 1l6eA1 ARG 24 H -0.10 0.30 -0.12 -0.55 8.46 7.98 1l6eA1 ARG 24 HA -0.05 -0.00 0.46 -0.75 4.34 3.99 1l6eA1 ARG 24 HB2 -0.05 0.49 0.39 -0.04 1.90 2.69 1l6eA1 ARG 24 HB3 -0.03 -0.07 0.11 -0.04 1.80 1.77 1l6eA1 ARG 24 HG2 -0.02 -0.07 0.11 -0.04 1.67 1.66 1l6eA1 ARG 24 HG3 -0.03 -0.04 0.13 -0.04 1.67 1.69 1l6eA1 ARG 24 HD2 -0.03 -0.07 0.08 -0.04 3.22 3.16 1l6eA1 ARG 24 HD3 -0.02 0.21 0.17 -0.04 3.22 3.54 1l6eA1 GLN 25 H -0.14 0.07 -0.98 -0.55 8.47 6.88 1l6eA1 GLN 25 HA -0.07 0.08 0.45 -0.75 4.36 4.07 1l6eA1 GLN 25 HB2 -0.04 -0.06 0.05 -0.04 2.15 2.05 1l6eA1 GLN 25 HB3 -0.05 0.04 -0.46 -0.04 2.02 1.51 1l6eA1 GLN 25 HG2 -0.21 0.31 -0.35 -0.04 2.40 2.10 1l6eA1 GLN 25 HG3 -0.25 -0.04 -0.37 -0.04 2.39 1.69 1l6eA1 GLN 25 HE21 0.07 -0.01 -0.05 -0.04 6.97 6.94 1l6eA1 GLN 25 HE22 0.27 -0.04 -0.06 -0.04 7.69 7.82 1l6eA1 GLN 26 H -0.15 0.11 -0.13 -0.55 8.47 7.76 1l6eA1 GLN 26 HA -0.22 0.20 0.52 -0.75 4.36 4.10 1l6eA1 GLN 26 HB2 -0.09 -0.07 -0.01 -0.04 2.15 1.94 1l6eA1 GLN 26 HB3 -0.10 -0.04 0.10 -0.04 2.02 1.94 1l6eA1 GLN 26 HG2 -0.10 -0.08 0.11 -0.04 2.40 2.29 1l6eA1 GLN 26 HG3 -0.12 0.15 0.32 -0.04 2.39 2.70 1l6eA1 GLN 26 HE21 -0.06 -0.02 0.02 -0.04 6.97 6.87 1l6eA1 GLN 26 HE22 -0.05 -0.04 0.01 -0.04 7.69 7.57 1l6eA1 PRO 27 HA -0.12 0.18 0.52 -0.51 4.44 4.51 1l6eA1 PRO 27 HB2 -0.13 -0.10 0.07 -0.04 2.28 2.08 1l6eA1 PRO 27 HB3 -0.29 0.04 0.10 -0.04 2.02 1.84 1l6eA1 PRO 27 HG2 -0.47 -0.09 -0.09 -0.04 2.03 1.33 1l6eA1 PRO 27 HG3 -1.74 -0.03 0.01 -0.04 2.03 0.24 1l6eA1 PRO 27 HD2 -0.43 0.09 0.21 -0.04 3.68 3.52 1l6eA1 PRO 27 HD3 -0.61 0.10 -0.16 -0.04 3.65 2.94 1l6eA1 PRO 28 HA -0.03 0.14 0.41 -0.51 4.44 4.45 1l6eA1 PRO 28 HB2 0.00 -0.02 0.06 -0.04 2.28 2.28 1l6eA1 PRO 28 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1l6eA1 PRO 28 HG2 0.03 -0.03 0.03 -0.04 2.03 2.02 1l6eA1 PRO 28 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1l6eA1 PRO 28 HD2 0.01 0.07 0.25 -0.04 3.68 3.96 1l6eA1 PRO 28 HD3 -0.02 0.23 0.24 -0.04 3.65 4.05 1l6eA1 ASP 29 H -0.03 0.15 -0.54 -0.55 8.40 7.44 1l6eA1 ASP 29 HA 0.00 0.10 0.48 -0.75 4.63 4.46 1l6eA1 ASP 29 HB2 0.04 -0.00 -0.30 -0.04 2.71 2.40 1l6eA1 ASP 29 HB3 0.06 -0.24 -0.10 -0.04 2.70 2.38 1l6eA1 LEU 30 H 0.03 0.19 0.10 -0.55 8.37 8.14 1l6eA1 LEU 30 HA 0.11 0.19 0.58 -0.75 4.35 4.47 1l6eA1 LEU 30 HB2 0.02 0.08 0.14 -0.04 1.64 1.84 1l6eA1 LEU 30 HB3 0.10 -0.06 0.16 -0.04 1.64 1.80 1l6eA1 LEU 30 HG 0.14 -0.02 0.02 -0.04 1.64 1.74 1l6eA1 LEU 30 HD13 -0.12 0.03 -0.02 -0.04 0.93 0.78 1l6eA1 LEU 30 HD23 0.23 0.01 -0.03 -0.04 0.89 1.06 1l6eA1 VAL 31 H 0.10 0.15 0.10 -0.55 8.24 8.04 1l6eA1 VAL 31 HA 0.14 0.10 0.35 -0.75 4.13 3.96 1l6eA1 VAL 31 HB 0.07 -0.11 0.11 -0.04 2.12 2.15 1l6eA1 VAL 31 HG13 0.07 0.03 -0.03 -0.04 0.97 1.00 1l6eA1 VAL 31 HG23 0.07 0.03 0.11 -0.04 0.95 1.11 1l6eA1 ASP 32 H 0.10 0.08 -0.28 -0.55 8.40 7.75 1l6eA1 ASP 32 HA 0.08 0.06 0.37 -0.75 4.63 4.39 1l6eA1 ASP 32 HB2 0.07 -0.04 0.03 -0.04 2.71 2.73 1l6eA1 ASP 32 HB3 0.10 0.09 -0.08 -0.04 2.70 2.78 1l6eA1 PHE 33 H 0.24 0.15 -0.42 -0.55 8.34 7.75 1l6eA1 PHE 33 HA 0.04 -0.01 0.45 -0.75 4.62 4.35 1l6eA1 PHE 33 HB2 -0.02 0.10 0.25 -0.04 3.15 3.44 1l6eA1 PHE 33 HB3 -0.01 -0.01 0.38 -0.04 3.06 3.39 1l6eA1 PHE 33 HD2 -0.12 -0.01 -0.05 -0.04 7.28 7.06 1l6eA1 PHE 33 HE2 -0.49 0.01 -0.04 -0.04 7.38 6.82 1l6eA1 PHE 33 HZ -0.35 -0.01 -0.09 -0.04 7.32 6.83 1l6eA1 ALA 34 H 0.28 0.94 -0.14 -0.55 8.40 8.94 1l6eA1 ALA 34 HA 0.29 -0.00 0.42 -0.75 4.34 4.30 1l6eA1 ALA 34 HB3 0.38 0.01 0.04 -0.04 1.41 1.80 1l6eA1 VAL 35 H 0.14 0.50 -0.11 -0.55 8.24 8.22 1l6eA1 VAL 35 HA 0.14 0.02 0.45 -0.75 4.13 3.98 1l6eA1 VAL 35 HB 0.07 0.11 0.23 -0.04 2.12 2.49 1l6eA1 VAL 35 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 1l6eA1 VAL 35 HG23 0.08 -0.02 -0.00 -0.04 0.95 0.96 1l6eA1 GLU 36 H 0.01 0.59 -0.06 -0.55 8.60 8.59 1l6eA1 GLU 36 HA -0.02 0.03 0.42 -0.75 4.29 3.97 1l6eA1 GLU 36 HB2 -0.09 0.00 0.19 -0.04 2.09 2.16 1l6eA1 GLU 36 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.93 1l6eA1 GLU 36 HG2 0.03 0.02 0.14 -0.04 2.34 2.49 1l6eA1 GLU 36 HG3 0.04 -0.06 -0.04 -0.04 2.34 2.24 1l6eA1 TYR 37 H -0.26 0.59 0.02 -0.55 8.29 8.09 1l6eA1 TYR 37 HA -0.29 0.02 0.36 -0.75 4.56 3.89 1l6eA1 TYR 37 HB2 -1.06 -0.02 0.13 -0.04 3.06 2.07 1l6eA1 TYR 37 HB3 -0.78 0.13 0.22 -0.04 2.98 2.51 1l6eA1 TYR 37 HD2 -1.08 0.01 -0.03 -0.04 7.15 6.01 1l6eA1 TYR 37 HE2 -0.37 -0.00 -0.05 -0.04 6.85 6.39 1l6eA1 PHE 38 H -0.06 0.45 -0.22 -0.55 8.34 7.95 1l6eA1 PHE 38 HA -0.31 0.00 0.47 -0.75 4.62 4.03 1l6eA1 PHE 38 HB2 -0.01 0.34 0.26 -0.04 3.15 3.70 1l6eA1 PHE 38 HB3 -0.06 -0.05 0.01 -0.04 3.06 2.92 1l6eA1 PHE 38 HD2 -0.03 0.07 0.06 -0.04 7.28 7.33 1l6eA1 PHE 38 HE2 -0.21 -0.03 -0.01 -0.04 7.38 7.08 1l6eA1 PHE 38 HZ -0.39 -0.01 -0.05 -0.04 7.32 6.82 1l6eA1 THR 39 H 0.08 0.55 -0.05 -0.55 8.28 8.31 1l6eA1 THR 39 HA 0.01 -0.06 0.36 -0.75 4.39 3.95 1l6eA1 THR 39 HB -0.01 0.11 0.27 -0.04 4.32 4.65 1l6eA1 THR 39 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.07 1l6eA1 ARG 40 H -0.10 0.44 -0.60 -0.55 8.46 7.65 1l6eA1 ARG 40 HA -0.06 0.02 0.52 -0.75 4.34 4.07 1l6eA1 ARG 40 HB2 -0.16 0.21 0.14 -0.04 1.90 2.05 1l6eA1 ARG 40 HB3 -0.09 -0.07 -0.02 -0.04 1.80 1.57 1l6eA1 ARG 40 HG2 -0.04 -0.06 -0.01 -0.04 1.67 1.52 1l6eA1 ARG 40 HG3 -0.05 -0.06 -0.06 -0.04 1.67 1.47 1l6eA1 ARG 40 HD2 -0.06 0.13 -0.09 -0.04 3.22 3.16 1l6eA1 ARG 40 HD3 -0.07 -0.04 -0.07 -0.04 3.22 3.00 1l6eA1 LEU 41 H -0.23 0.48 0.04 -0.55 8.37 8.11 1l6eA1 LEU 41 HA -0.16 -0.04 0.39 -0.75 4.35 3.79 1l6eA1 LEU 41 HB2 -0.41 0.05 0.20 -0.04 1.64 1.43 1l6eA1 LEU 41 HB3 -0.05 0.16 0.23 -0.04 1.64 1.95 1l6eA1 LEU 41 HG -0.02 -0.00 -0.20 -0.04 1.64 1.38 1l6eA1 LEU 41 HD13 -0.07 -0.02 0.09 -0.04 0.93 0.89 1l6eA1 LEU 41 HD23 0.14 -0.02 0.00 -0.04 0.89 0.97 1l6eA1 ARG 42 H -0.04 0.41 -0.60 -0.55 8.46 7.67 1l6eA1 ARG 42 HA -0.02 -0.02 0.38 -0.75 4.34 3.92 1l6eA1 ARG 42 HB2 -0.02 0.25 0.09 -0.04 1.90 2.17 1l6eA1 ARG 42 HB3 -0.02 -0.02 -0.04 -0.04 1.80 1.68 1l6eA1 ARG 42 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 1l6eA1 ARG 42 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.62 1l6eA1 ARG 42 HD2 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1l6eA1 ARG 42 HD3 -0.01 0.13 -0.05 -0.04 3.22 3.26 1l6eA1 GLU 43 H -0.04 0.62 -0.21 -0.55 8.60 8.43 1l6eA1 GLU 43 HA -0.02 0.10 0.73 -0.75 4.29 4.34 1l6eA1 GLU 43 HB2 -0.03 0.12 0.13 -0.04 2.09 2.27 1l6eA1 GLU 43 HB3 -0.02 -0.07 0.14 -0.04 1.99 1.99 1l6eA1 GLU 43 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.26 1l6eA1 GLU 43 HG3 -0.02 0.02 -0.17 -0.04 2.34 2.14 1l6eA1 ALA 44 H -0.04 0.44 -0.41 -0.55 8.40 7.84 1l6eA1 ALA 44 HA -0.04 -0.00 0.27 -0.75 4.34 3.82 1l6eA1 ALA 44 HB3 -0.03 0.10 0.14 -0.04 1.41 1.58 1l6eA1 ARG 45 H -0.01 0.13 -0.13 -0.55 8.46 7.89 1l6eA1 ARG 45 HA -0.01 -0.02 0.30 -0.75 4.34 3.86 1l6eA1 ARG 45 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.91 1l6eA1 ARG 45 HB3 -0.01 0.01 -0.05 -0.04 1.80 1.71 1l6eA1 ARG 45 HG2 -0.00 -0.01 -0.09 -0.04 1.67 1.52 1l6eA1 ARG 45 HG3 -0.00 0.04 0.05 -0.04 1.67 1.72 1l6eA1 ARG 45 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 1l6eA1 ARG 45 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 1l6eA1 ARG 46 H -0.01 0.25 -0.81 -0.55 8.46 7.34 1l6eA1 ARG 46 HA -0.01 -0.08 0.17 -0.75 4.34 3.67 1l6eA1 ARG 46 HB2 -0.01 -0.12 0.11 -0.04 1.90 1.84 1l6eA1 ARG 46 HB3 -0.01 0.25 0.14 -0.04 1.80 2.13 1l6eA1 ARG 46 HG2 -0.01 -0.02 0.07 -0.04 1.67 1.67 1l6eA1 ARG 46 HG3 -0.01 -0.07 0.06 -0.04 1.67 1.61 1l6eA1 ARG 46 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 1l6eA1 ARG 46 HD3 -0.01 0.01 0.02 -0.04 3.22 3.21