============================================================================= 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 84.222 68.719 61.785 -99.200 -91.000 HIS 4 0.900 91.258 62.681 57.826 -99.200 -91.000 TYR 18 0.840 112.426 65.243 44.897 -99.200 -91.000 PHE 33 1.000 116.888 65.321 42.520 -99.200 -91.000 TYR 37 0.840 116.605 61.079 46.551 -99.200 -91.000 PHE 38 1.000 111.354 59.562 45.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r2aA11 HIS 1 HA -0.02 -0.03 0.20 -0.75 4.63 4.03 1r2aA11 HIS 1 HB2 0.00 -0.10 0.10 -0.04 3.26 3.22 1r2aA11 HIS 1 HB3 0.01 0.07 -0.02 -0.04 3.20 3.21 1r2aA11 HIS 1 HD2 -0.02 0.01 0.04 -0.04 6.97 6.96 1r2aA11 HIS 1 HE1 -0.00 -0.00 0.01 -0.04 7.75 7.71 1r2aA11 MET 2 H 0.12 0.06 0.06 -0.55 8.47 8.16 1r2aA11 MET 2 HA 0.05 -0.04 0.33 -0.75 4.52 4.11 1r2aA11 MET 2 HB2 0.05 0.14 -0.70 -0.04 2.15 1.59 1r2aA11 MET 2 HB3 0.05 -0.00 0.03 -0.04 2.03 2.07 1r2aA11 MET 2 HG2 0.03 -0.05 0.05 -0.04 2.63 2.63 1r2aA11 MET 2 HG3 0.03 -0.01 0.01 -0.04 2.56 2.56 1r2aA11 MET 2 HE3 0.00 0.00 -0.04 -0.04 2.10 2.02 1r2aA11 GLY 3 H 0.05 0.09 0.12 -0.55 8.43 8.14 1r2aA11 GLY 3 HA2 0.05 0.08 0.59 -0.51 4.01 4.22 1r2aA11 GLY 3 HA3 0.04 -0.01 0.36 -0.51 4.01 3.89 1r2aA11 HIS 4 H 0.12 0.22 0.09 -0.55 8.41 8.30 1r2aA11 HIS 4 HA 0.01 0.19 0.80 -0.75 4.63 4.88 1r2aA11 HIS 4 HB2 0.03 0.19 -0.07 -0.04 3.26 3.37 1r2aA11 HIS 4 HB3 0.02 -0.02 0.14 -0.04 3.20 3.30 1r2aA11 HIS 4 HD2 0.01 0.03 0.02 -0.04 6.97 6.99 1r2aA11 HIS 4 HE1 0.01 -0.02 0.03 -0.04 7.75 7.72 1r2aA11 ILE 5 H -0.02 0.18 -0.38 -0.55 8.25 7.48 1r2aA11 ILE 5 HA -0.11 0.19 0.85 -0.75 4.18 4.37 1r2aA11 ILE 5 HB -0.01 0.01 -0.04 -0.04 1.89 1.81 1r2aA11 ILE 5 HG12 -0.02 -0.00 0.07 -0.04 1.49 1.50 1r2aA11 ILE 5 HG13 -0.04 -0.02 -0.03 -0.04 1.21 1.08 1r2aA11 ILE 5 HG23 -0.01 0.01 0.06 -0.04 0.93 0.94 1r2aA11 ILE 5 HD13 -0.01 0.01 0.00 -0.04 0.88 0.83 1r2aA11 GLN 6 H -0.21 0.26 -0.26 -0.55 8.47 7.72 1r2aA11 GLN 6 HA -0.05 0.20 0.82 -0.75 4.36 4.57 1r2aA11 GLN 6 HB2 -0.10 -0.03 -0.06 -0.04 2.15 1.93 1r2aA11 GLN 6 HB3 -0.06 0.01 0.16 -0.04 2.02 2.09 1r2aA11 GLN 6 HG2 -0.03 0.03 0.03 -0.04 2.40 2.39 1r2aA11 GLN 6 HG3 -0.03 0.00 -0.21 -0.04 2.39 2.11 1r2aA11 GLN 6 HE21 -0.01 0.00 -0.03 -0.04 6.97 6.89 1r2aA11 GLN 6 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1r2aA11 ILE 7 H -0.05 0.16 -0.09 -0.55 8.25 7.72 1r2aA11 ILE 7 HA -0.04 0.21 0.81 -0.75 4.18 4.40 1r2aA11 ILE 7 HB -0.03 -0.03 0.06 -0.04 1.89 1.84 1r2aA11 ILE 7 HG12 -0.08 -0.13 -0.15 -0.04 1.49 1.09 1r2aA11 ILE 7 HG13 -0.04 0.01 -0.03 -0.04 1.21 1.11 1r2aA11 ILE 7 HG23 -0.02 -0.00 -0.11 -0.04 0.93 0.76 1r2aA11 ILE 7 HD13 -0.06 0.05 -0.09 -0.04 0.88 0.74 1r2aA11 PRO 8 HA -0.01 0.13 0.50 -0.51 4.44 4.55 1r2aA11 PRO 8 HB2 -0.01 0.04 0.05 -0.04 2.28 2.31 1r2aA11 PRO 8 HB3 -0.01 0.05 0.10 -0.04 2.02 2.11 1r2aA11 PRO 8 HG2 -0.01 -0.06 0.16 -0.04 2.03 2.07 1r2aA11 PRO 8 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 1r2aA11 PRO 8 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 1r2aA11 PRO 8 HD3 -0.03 0.27 0.24 -0.04 3.65 4.10 1r2aA11 PRO 9 HA 0.00 0.01 0.47 -0.51 4.44 4.41 1r2aA11 PRO 9 HB2 0.00 0.01 0.04 -0.04 2.28 2.30 1r2aA11 PRO 9 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 1r2aA11 PRO 9 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 1r2aA11 PRO 9 HG3 -0.00 0.07 0.10 -0.04 2.03 2.16 1r2aA11 PRO 9 HD2 -0.01 0.08 0.26 -0.04 3.68 3.96 1r2aA11 PRO 9 HD3 -0.01 0.34 0.33 -0.04 3.65 4.27 1r2aA11 GLY 10 H 0.01 0.10 0.15 -0.55 8.43 8.14 1r2aA11 GLY 10 HA2 0.02 0.02 0.38 -0.51 4.01 3.92 1r2aA11 GLY 10 HA3 0.01 0.29 0.72 -0.51 4.01 4.52 1r2aA11 LEU 11 H 0.01 0.34 -0.58 -0.55 8.37 7.59 1r2aA11 LEU 11 HA 0.02 0.13 0.51 -0.75 4.35 4.26 1r2aA11 LEU 11 HB2 -0.00 0.15 0.04 -0.04 1.64 1.79 1r2aA11 LEU 11 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 1r2aA11 LEU 11 HG -0.01 -0.00 0.06 -0.04 1.64 1.65 1r2aA11 LEU 11 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 1r2aA11 LEU 11 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 1r2aA11 THR 12 H 0.02 0.10 -0.06 -0.55 8.28 7.78 1r2aA11 THR 12 HA 0.03 0.10 0.40 -0.75 4.39 4.16 1r2aA11 THR 12 HB 0.02 -0.10 0.11 -0.04 4.32 4.31 1r2aA11 THR 12 HG23 0.02 0.03 -0.05 -0.04 1.22 1.17 1r2aA11 GLU 13 H 0.03 0.05 -0.18 -0.55 8.60 7.96 1r2aA11 GLU 13 HA 0.04 0.05 0.29 -0.75 4.29 3.91 1r2aA11 GLU 13 HB2 0.04 0.08 0.03 -0.04 2.09 2.19 1r2aA11 GLU 13 HB3 0.04 0.07 -0.00 -0.04 1.99 2.06 1r2aA11 GLU 13 HG2 0.02 -0.10 0.04 -0.04 2.34 2.26 1r2aA11 GLU 13 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1r2aA11 LEU 14 H 0.06 0.13 -0.78 -0.55 8.37 7.24 1r2aA11 LEU 14 HA 0.12 0.05 0.45 -0.75 4.35 4.21 1r2aA11 LEU 14 HB2 0.08 0.09 0.16 -0.04 1.64 1.93 1r2aA11 LEU 14 HB3 0.09 0.11 0.23 -0.04 1.64 2.04 1r2aA11 LEU 14 HG 0.30 -0.04 -0.09 -0.04 1.64 1.77 1r2aA11 LEU 14 HD13 0.19 0.00 0.03 -0.04 0.93 1.11 1r2aA11 LEU 14 HD23 0.11 -0.00 0.02 -0.04 0.89 0.98 1r2aA11 LEU 15 H 0.08 0.51 0.12 -0.55 8.37 8.53 1r2aA11 LEU 15 HA 0.13 0.01 0.44 -0.75 4.35 4.18 1r2aA11 LEU 15 HB2 0.06 0.12 0.24 -0.04 1.64 2.01 1r2aA11 LEU 15 HB3 0.07 0.00 0.00 -0.04 1.64 1.67 1r2aA11 LEU 15 HG 0.08 -0.03 0.07 -0.04 1.64 1.72 1r2aA11 LEU 15 HD13 0.04 -0.00 0.04 -0.04 0.93 0.96 1r2aA11 LEU 15 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 1r2aA11 GLN 16 H 0.06 0.70 -0.05 -0.55 8.47 8.64 1r2aA11 GLN 16 HA 0.05 -0.01 0.32 -0.75 4.36 3.97 1r2aA11 GLN 16 HB2 0.04 0.21 0.01 -0.04 2.15 2.37 1r2aA11 GLN 16 HB3 0.04 0.04 -0.09 -0.04 2.02 1.97 1r2aA11 GLN 16 HG2 0.03 0.00 0.02 -0.04 2.40 2.41 1r2aA11 GLN 16 HG3 0.03 -0.02 0.00 -0.04 2.39 2.36 1r2aA11 GLN 16 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 1r2aA11 GLN 16 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 1r2aA11 GLY 17 H 0.07 0.36 -0.63 -0.55 8.43 7.69 1r2aA11 GLY 17 HA2 0.04 0.00 0.43 -0.51 4.01 3.97 1r2aA11 GLY 17 HA3 0.06 0.12 0.36 -0.51 4.01 4.03 1r2aA11 TYR 18 H 0.12 0.44 0.04 -0.55 8.29 8.35 1r2aA11 TYR 18 HA -0.20 -0.05 0.39 -0.75 4.56 3.94 1r2aA11 TYR 18 HB2 -0.09 0.08 0.23 -0.04 3.06 3.24 1r2aA11 TYR 18 HB3 -0.01 0.08 0.07 -0.04 2.98 3.08 1r2aA11 TYR 18 HD2 -0.37 0.02 0.02 -0.04 7.15 6.78 1r2aA11 TYR 18 HE2 -0.64 0.00 -0.04 -0.04 6.85 6.12 1r2aA11 THR 19 H 0.09 0.40 -0.58 -0.55 8.28 7.64 1r2aA11 THR 19 HA -0.03 -0.01 0.43 -0.75 4.39 4.03 1r2aA11 THR 19 HB 0.03 0.31 0.17 -0.04 4.32 4.79 1r2aA11 THR 19 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 1r2aA11 VAL 20 H -0.00 0.55 -0.01 -0.55 8.24 8.22 1r2aA11 VAL 20 HA -0.03 0.07 0.58 -0.75 4.13 4.00 1r2aA11 VAL 20 HB 0.00 0.07 0.19 -0.04 2.12 2.34 1r2aA11 VAL 20 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.91 1r2aA11 VAL 20 HG23 0.01 -0.03 0.01 -0.04 0.95 0.90 1r2aA11 GLU 21 H -0.06 0.56 -0.09 -0.55 8.60 8.46 1r2aA11 GLU 21 HA -0.04 0.07 0.53 -0.75 4.29 4.10 1r2aA11 GLU 21 HB2 -0.06 -0.02 0.12 -0.04 2.09 2.09 1r2aA11 GLU 21 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 1r2aA11 GLU 21 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 1r2aA11 GLU 21 HG3 -0.08 -0.07 -0.52 -0.04 2.34 1.64 1r2aA11 VAL 22 H -0.22 0.56 0.10 -0.55 8.24 8.12 1r2aA11 VAL 22 HA -0.36 -0.02 0.39 -0.75 4.13 3.38 1r2aA11 VAL 22 HB -0.22 0.11 0.14 -0.04 2.12 2.10 1r2aA11 VAL 22 HG13 -0.19 -0.02 0.00 -0.04 0.97 0.72 1r2aA11 VAL 22 HG23 -0.60 -0.05 0.11 -0.04 0.95 0.36 1r2aA11 LEU 23 H -0.11 0.23 -0.56 -0.55 8.37 7.38 1r2aA11 LEU 23 HA -0.08 0.03 0.41 -0.75 4.35 3.96 1r2aA11 LEU 23 HB2 -0.06 0.20 0.19 -0.04 1.64 1.93 1r2aA11 LEU 23 HB3 -0.04 -0.04 -0.00 -0.04 1.64 1.51 1r2aA11 LEU 23 HG -0.03 -0.05 0.06 -0.04 1.64 1.57 1r2aA11 LEU 23 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 1r2aA11 LEU 23 HD23 -0.06 -0.03 0.01 -0.04 0.89 0.77 1r2aA11 ARG 24 H -0.09 0.21 -0.53 -0.55 8.46 7.50 1r2aA11 ARG 24 HA -0.05 0.07 0.61 -0.75 4.34 4.22 1r2aA11 ARG 24 HB2 -0.04 0.29 0.24 -0.04 1.90 2.35 1r2aA11 ARG 24 HB3 -0.06 -0.13 0.27 -0.04 1.80 1.84 1r2aA11 ARG 24 HG2 -0.02 -0.07 0.00 -0.04 1.67 1.54 1r2aA11 ARG 24 HG3 -0.03 0.00 -0.02 -0.04 1.67 1.58 1r2aA11 ARG 24 HD2 -0.02 0.01 0.02 -0.04 3.22 3.18 1r2aA11 ARG 24 HD3 -0.02 0.03 0.03 -0.04 3.22 3.22 1r2aA11 GLN 25 H -0.12 0.39 0.16 -0.55 8.47 8.35 1r2aA11 GLN 25 HA -0.09 0.06 0.46 -0.75 4.36 4.04 1r2aA11 GLN 25 HB2 -0.15 -0.03 -0.03 -0.04 2.15 1.90 1r2aA11 GLN 25 HB3 -0.10 -0.05 0.07 -0.04 2.02 1.90 1r2aA11 GLN 25 HG2 -0.26 0.14 0.08 -0.04 2.40 2.31 1r2aA11 GLN 25 HG3 -0.42 -0.05 -0.24 -0.04 2.39 1.64 1r2aA11 GLN 25 HE21 -0.06 0.06 0.07 -0.04 6.97 6.99 1r2aA11 GLN 25 HE22 0.05 -0.05 -0.02 -0.04 7.69 7.62 1r2aA11 GLN 26 H -0.19 0.12 -0.24 -0.55 8.47 7.62 1r2aA11 GLN 26 HA -0.17 0.14 0.40 -0.75 4.36 3.97 1r2aA11 GLN 26 HB2 -0.09 0.06 -0.77 -0.04 2.15 1.31 1r2aA11 GLN 26 HB3 -0.09 -0.09 0.18 -0.04 2.02 1.97 1r2aA11 GLN 26 HG2 -0.09 -0.08 0.01 -0.04 2.40 2.20 1r2aA11 GLN 26 HG3 -0.09 0.13 -0.03 -0.04 2.39 2.36 1r2aA11 GLN 26 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.88 1r2aA11 GLN 26 HE22 -0.04 -0.08 -0.00 -0.04 7.69 7.53 1r2aA11 PRO 27 HA -0.19 0.16 0.36 -0.51 4.44 4.25 1r2aA11 PRO 27 HB2 -0.23 -0.07 -0.11 -0.04 2.28 1.82 1r2aA11 PRO 27 HB3 -0.56 0.03 0.01 -0.04 2.02 1.46 1r2aA11 PRO 27 HG2 -0.32 -0.05 -0.13 -0.04 2.03 1.49 1r2aA11 PRO 27 HG3 -1.34 -0.01 -0.02 -0.04 2.03 0.62 1r2aA11 PRO 27 HD2 -0.31 0.12 0.19 -0.04 3.68 3.64 1r2aA11 PRO 27 HD3 -0.52 0.06 0.04 -0.04 3.65 3.18 1r2aA11 PRO 28 HA -0.04 0.16 0.43 -0.51 4.44 4.48 1r2aA11 PRO 28 HB2 -0.01 -0.01 -0.00 -0.04 2.28 2.21 1r2aA11 PRO 28 HB3 -0.03 0.08 0.11 -0.04 2.02 2.14 1r2aA11 PRO 28 HG2 -0.01 -0.05 0.09 -0.04 2.03 2.02 1r2aA11 PRO 28 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1r2aA11 PRO 28 HD2 -0.08 0.05 0.20 -0.04 3.68 3.81 1r2aA11 PRO 28 HD3 -0.07 0.25 0.20 -0.04 3.65 3.98 1r2aA11 ASP 29 H -0.01 0.17 -0.15 -0.55 8.40 7.86 1r2aA11 ASP 29 HA 0.03 0.21 0.90 -0.75 4.63 5.02 1r2aA11 ASP 29 HB2 0.06 -0.00 0.11 -0.04 2.71 2.84 1r2aA11 ASP 29 HB3 0.06 -0.13 0.03 -0.04 2.70 2.62 1r2aA11 LEU 30 H 0.06 0.26 0.07 -0.55 8.37 8.21 1r2aA11 LEU 30 HA 0.23 0.14 0.47 -0.75 4.35 4.43 1r2aA11 LEU 30 HB2 0.06 0.14 0.07 -0.04 1.64 1.86 1r2aA11 LEU 30 HB3 0.11 -0.04 0.14 -0.04 1.64 1.80 1r2aA11 LEU 30 HG 0.34 -0.07 -0.12 -0.04 1.64 1.75 1r2aA11 LEU 30 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1r2aA11 LEU 30 HD23 0.15 0.02 -0.03 -0.04 0.89 0.99 1r2aA11 VAL 31 H 0.11 0.13 0.00 -0.55 8.24 7.93 1r2aA11 VAL 31 HA 0.12 0.10 0.35 -0.75 4.13 3.95 1r2aA11 VAL 31 HB 0.08 -0.11 0.12 -0.04 2.12 2.17 1r2aA11 VAL 31 HG13 0.06 0.03 -0.04 -0.04 0.97 0.97 1r2aA11 VAL 31 HG23 0.07 0.03 0.08 -0.04 0.95 1.08 1r2aA11 ASP 32 H 0.11 0.08 -0.21 -0.55 8.40 7.82 1r2aA11 ASP 32 HA 0.09 0.06 0.35 -0.75 4.63 4.38 1r2aA11 ASP 32 HB2 0.08 -0.05 0.08 -0.04 2.71 2.78 1r2aA11 ASP 32 HB3 0.11 0.09 -0.03 -0.04 2.70 2.84 1r2aA11 PHE 33 H 0.27 0.24 -0.49 -0.55 8.34 7.81 1r2aA11 PHE 33 HA 0.08 0.02 0.40 -0.75 4.62 4.37 1r2aA11 PHE 33 HB2 0.03 0.10 0.17 -0.04 3.15 3.41 1r2aA11 PHE 33 HB3 0.09 0.05 0.30 -0.04 3.06 3.46 1r2aA11 PHE 33 HD2 -0.08 -0.01 0.02 -0.04 7.28 7.16 1r2aA11 PHE 33 HE2 -0.31 -0.00 -0.03 -0.04 7.38 7.00 1r2aA11 PHE 33 HZ -0.17 -0.00 -0.07 -0.04 7.32 7.03 1r2aA11 ALA 34 H 0.27 0.92 0.06 -0.55 8.40 9.11 1r2aA11 ALA 34 HA -0.36 -0.04 0.40 -0.75 4.34 3.58 1r2aA11 ALA 34 HB3 0.09 0.04 0.11 -0.04 1.41 1.61 1r2aA11 VAL 35 H 0.08 0.42 -0.42 -0.55 8.24 7.77 1r2aA11 VAL 35 HA 0.11 0.01 0.49 -0.75 4.13 3.98 1r2aA11 VAL 35 HB 0.07 0.13 0.21 -0.04 2.12 2.49 1r2aA11 VAL 35 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.91 1r2aA11 VAL 35 HG23 0.06 0.01 0.00 -0.04 0.95 0.99 1r2aA11 GLU 36 H 0.06 0.69 0.12 -0.55 8.60 8.92 1r2aA11 GLU 36 HA 0.03 -0.00 0.39 -0.75 4.29 3.95 1r2aA11 GLU 36 HB2 0.12 0.06 0.17 -0.04 2.09 2.39 1r2aA11 GLU 36 HB3 0.08 -0.03 0.07 -0.04 1.99 2.07 1r2aA11 GLU 36 HG2 0.07 -0.08 0.11 -0.04 2.34 2.39 1r2aA11 GLU 36 HG3 0.11 -0.01 -0.02 -0.04 2.34 2.38 1r2aA11 TYR 37 H -0.09 0.59 -0.39 -0.55 8.29 7.85 1r2aA11 TYR 37 HA -0.19 0.07 0.50 -0.75 4.56 4.18 1r2aA11 TYR 37 HB2 -0.89 0.03 0.05 -0.04 3.06 2.20 1r2aA11 TYR 37 HB3 -0.76 -0.02 0.19 -0.04 2.98 2.35 1r2aA11 TYR 37 HD2 -0.81 0.01 -0.05 -0.04 7.15 6.26 1r2aA11 TYR 37 HE2 -0.18 0.00 -0.03 -0.04 6.85 6.60 1r2aA11 PHE 38 H -0.15 0.49 0.13 -0.55 8.34 8.25 1r2aA11 PHE 38 HA -0.09 -0.02 0.39 -0.75 4.62 4.15 1r2aA11 PHE 38 HB2 -0.06 0.21 0.28 -0.04 3.15 3.55 1r2aA11 PHE 38 HB3 -0.05 -0.04 0.04 -0.04 3.06 2.97 1r2aA11 PHE 38 HD2 -0.09 0.07 0.09 -0.04 7.28 7.30 1r2aA11 PHE 38 HE2 -0.27 -0.03 0.02 -0.04 7.38 7.06 1r2aA11 PHE 38 HZ -0.27 -0.02 -0.01 -0.04 7.32 6.97 1r2aA11 THR 39 H 0.08 0.56 -0.20 -0.55 8.28 8.17 1r2aA11 THR 39 HA 0.02 -0.03 0.37 -0.75 4.39 4.00 1r2aA11 THR 39 HB 0.01 0.10 0.11 -0.04 4.32 4.50 1r2aA11 THR 39 HG23 0.00 -0.03 -0.10 -0.04 1.22 1.06 1r2aA11 ARG 40 H -0.08 0.39 -0.36 -0.55 8.46 7.86 1r2aA11 ARG 40 HA -0.05 0.01 0.46 -0.75 4.34 4.00 1r2aA11 ARG 40 HB2 -0.16 0.27 0.29 -0.04 1.90 2.26 1r2aA11 ARG 40 HB3 -0.13 -0.08 0.02 -0.04 1.80 1.57 1r2aA11 ARG 40 HG2 -0.03 -0.07 0.05 -0.04 1.67 1.58 1r2aA11 ARG 40 HG3 -0.03 0.16 0.14 -0.04 1.67 1.91 1r2aA11 ARG 40 HD2 -0.05 -0.02 0.02 -0.04 3.22 3.14 1r2aA11 ARG 40 HD3 -0.03 -0.03 0.02 -0.04 3.22 3.14 1r2aA11 LEU 41 H -0.17 0.51 -0.26 -0.55 8.37 7.90 1r2aA11 LEU 41 HA -0.16 -0.03 0.41 -0.75 4.35 3.81 1r2aA11 LEU 41 HB2 -0.27 0.05 0.12 -0.04 1.64 1.49 1r2aA11 LEU 41 HB3 0.02 0.11 0.11 -0.04 1.64 1.84 1r2aA11 LEU 41 HG -0.03 -0.06 0.10 -0.04 1.64 1.61 1r2aA11 LEU 41 HD13 -0.23 -0.01 0.02 -0.04 0.93 0.66 1r2aA11 LEU 41 HD23 0.16 -0.02 0.01 -0.04 0.89 1.01 1r2aA11 ARG 42 H -0.03 0.44 -0.45 -0.55 8.46 7.88 1r2aA11 ARG 42 HA -0.01 0.00 0.49 -0.75 4.34 4.06 1r2aA11 ARG 42 HB2 -0.00 -0.04 0.10 -0.04 1.90 1.91 1r2aA11 ARG 42 HB3 -0.01 0.29 0.16 -0.04 1.80 2.20 1r2aA11 ARG 42 HG2 -0.01 0.01 -0.08 -0.04 1.67 1.55 1r2aA11 ARG 42 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 1r2aA11 ARG 42 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 1r2aA11 ARG 42 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1r2aA11 GLU 43 H -0.04 0.33 -0.31 -0.55 8.60 8.04 1r2aA11 GLU 43 HA -0.02 0.14 0.70 -0.75 4.29 4.36 1r2aA11 GLU 43 HB2 -0.03 0.04 0.13 -0.04 2.09 2.19 1r2aA11 GLU 43 HB3 -0.02 -0.02 0.15 -0.04 1.99 2.06 1r2aA11 GLU 43 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1r2aA11 GLU 43 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.18 1r2aA11 ALA 44 H -0.04 0.15 -0.53 -0.55 8.40 7.43 1r2aA11 ALA 44 HA -0.03 0.14 0.71 -0.75 4.34 4.41 1r2aA11 ALA 44 HB3 -0.06 -0.00 0.10 -0.04 1.41 1.41 1r2aA11 ARG 45 H -0.03 0.22 0.10 -0.55 8.46 8.20 1r2aA11 ARG 45 HA -0.01 0.00 0.35 -0.75 4.34 3.93 1r2aA11 ARG 45 HB2 -0.01 0.09 0.20 -0.04 1.90 2.13 1r2aA11 ARG 45 HB3 -0.01 0.00 -0.02 -0.04 1.80 1.74 1r2aA11 ARG 45 HG2 -0.01 -0.02 0.08 -0.04 1.67 1.69 1r2aA11 ARG 45 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 1r2aA11 ARG 45 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 1r2aA11 ARG 45 HD3 -0.00 0.01 0.05 -0.04 3.22 3.23 1r2aA11 ARG 46 H -0.01 0.11 -0.32 -0.55 8.46 7.69 1r2aA11 ARG 46 HA -0.01 0.03 0.18 -0.75 4.34 3.79 1r2aA11 ARG 46 HB2 -0.01 0.00 0.05 -0.04 1.90 1.91 1r2aA11 ARG 46 HB3 -0.01 0.07 -0.01 -0.04 1.80 1.81 1r2aA11 ARG 46 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.64 1r2aA11 ARG 46 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.63 1r2aA11 ARG 46 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1r2aA11 ARG 46 HD3 -0.01 0.07 0.04 -0.04 3.22 3.28