============================================================================= 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 84.900 55.234 67.152 -99.200 -91.000 HIS 4 0.900 88.461 56.597 61.659 -99.200 -91.000 TYR 18 0.840 112.206 65.467 44.753 -99.200 -91.000 PHE 33 1.000 116.797 65.400 42.310 -99.200 -91.000 TYR 37 0.840 116.435 61.085 46.423 -99.200 -91.000 PHE 38 1.000 111.382 59.287 45.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r2aA5 HIS 1 HA -0.02 -0.12 0.21 -0.75 4.63 3.94 1r2aA5 HIS 1 HB2 0.00 -0.00 0.05 -0.04 3.26 3.27 1r2aA5 HIS 1 HB3 -0.01 0.02 0.04 -0.04 3.20 3.20 1r2aA5 HIS 1 HD2 -0.01 0.03 -0.13 -0.04 6.97 6.81 1r2aA5 HIS 1 HE1 0.07 0.00 -0.04 -0.04 7.75 7.74 1r2aA5 MET 2 H -0.43 -0.04 0.12 -0.55 8.47 7.58 1r2aA5 MET 2 HA -0.15 0.21 0.89 -0.75 4.52 4.72 1r2aA5 MET 2 HB2 -0.15 -0.03 0.02 -0.04 2.15 1.94 1r2aA5 MET 2 HB3 -0.16 -0.00 -0.02 -0.04 2.03 1.80 1r2aA5 MET 2 HG2 -0.06 -0.04 -0.02 -0.04 2.63 2.47 1r2aA5 MET 2 HG3 -0.07 0.01 0.09 -0.04 2.56 2.55 1r2aA5 MET 2 HE3 -0.02 -0.02 0.02 -0.04 2.10 2.04 1r2aA5 GLY 3 H -0.60 0.08 0.22 -0.55 8.43 7.58 1r2aA5 GLY 3 HA2 -0.36 0.03 0.29 -0.51 4.01 3.47 1r2aA5 GLY 3 HA3 -0.23 0.17 0.60 -0.51 4.01 4.03 1r2aA5 HIS 4 H -0.07 0.20 0.01 -0.55 8.41 8.00 1r2aA5 HIS 4 HA -0.03 0.16 0.72 -0.75 4.63 4.73 1r2aA5 HIS 4 HB2 -0.02 -0.00 0.11 -0.04 3.26 3.31 1r2aA5 HIS 4 HB3 -0.01 -0.00 0.12 -0.04 3.20 3.26 1r2aA5 HIS 4 HD2 0.01 -0.00 -0.10 -0.04 6.97 6.83 1r2aA5 HIS 4 HE1 -0.01 -0.00 0.04 -0.04 7.75 7.73 1r2aA5 ILE 5 H 0.02 0.22 -0.07 -0.55 8.25 7.87 1r2aA5 ILE 5 HA 0.03 0.21 0.87 -0.75 4.18 4.54 1r2aA5 ILE 5 HB -0.00 -0.01 -0.00 -0.04 1.89 1.83 1r2aA5 ILE 5 HG12 0.00 0.01 0.10 -0.04 1.49 1.56 1r2aA5 ILE 5 HG13 0.01 -0.02 0.05 -0.04 1.21 1.21 1r2aA5 ILE 5 HG23 -0.01 0.01 0.05 -0.04 0.93 0.95 1r2aA5 ILE 5 HD13 -0.00 0.01 0.02 -0.04 0.88 0.87 1r2aA5 GLN 6 H 0.04 0.24 -0.32 -0.55 8.47 7.89 1r2aA5 GLN 6 HA 0.01 0.21 0.77 -0.75 4.36 4.60 1r2aA5 GLN 6 HB2 0.03 -0.02 0.03 -0.04 2.15 2.15 1r2aA5 GLN 6 HB3 0.01 0.03 0.20 -0.04 2.02 2.22 1r2aA5 GLN 6 HG2 0.02 0.07 -0.01 -0.04 2.40 2.43 1r2aA5 GLN 6 HG3 0.04 -0.08 -0.18 -0.04 2.39 2.13 1r2aA5 GLN 6 HE21 0.07 -0.03 -0.01 -0.04 6.97 6.96 1r2aA5 GLN 6 HE22 0.03 0.01 0.00 -0.04 7.69 7.69 1r2aA5 ILE 7 H 0.01 0.15 -0.50 -0.55 8.25 7.36 1r2aA5 ILE 7 HA 0.01 0.22 0.85 -0.75 4.18 4.51 1r2aA5 ILE 7 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 1r2aA5 ILE 7 HG12 0.01 -0.19 -0.47 -0.04 1.49 0.80 1r2aA5 ILE 7 HG13 0.01 0.01 -0.07 -0.04 1.21 1.12 1r2aA5 ILE 7 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 1r2aA5 ILE 7 HD13 0.00 0.05 -0.04 -0.04 0.88 0.85 1r2aA5 PRO 8 HA 0.00 0.12 0.48 -0.51 4.44 4.54 1r2aA5 PRO 8 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 1r2aA5 PRO 8 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1r2aA5 PRO 8 HG2 0.00 -0.05 0.12 -0.04 2.03 2.07 1r2aA5 PRO 8 HG3 -0.00 0.06 0.04 -0.04 2.03 2.08 1r2aA5 PRO 8 HD2 0.00 0.12 0.11 -0.04 3.68 3.87 1r2aA5 PRO 8 HD3 0.00 0.12 -0.26 -0.04 3.65 3.47 1r2aA5 PRO 9 HA 0.01 0.02 0.46 -0.51 4.44 4.43 1r2aA5 PRO 9 HB2 0.01 0.00 0.05 -0.04 2.28 2.30 1r2aA5 PRO 9 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1r2aA5 PRO 9 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1r2aA5 PRO 9 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1r2aA5 PRO 9 HD2 0.01 0.06 0.27 -0.04 3.68 3.98 1r2aA5 PRO 9 HD3 0.01 0.40 0.39 -0.04 3.65 4.41 1r2aA5 GLY 10 H 0.02 0.11 0.15 -0.55 8.43 8.17 1r2aA5 GLY 10 HA2 0.02 -0.00 0.39 -0.51 4.01 3.91 1r2aA5 GLY 10 HA3 0.02 0.29 0.70 -0.51 4.01 4.51 1r2aA5 LEU 11 H 0.02 0.34 -0.63 -0.55 8.37 7.56 1r2aA5 LEU 11 HA 0.04 0.09 0.38 -0.75 4.35 4.10 1r2aA5 LEU 11 HB2 0.01 0.23 0.07 -0.04 1.64 1.91 1r2aA5 LEU 11 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 1r2aA5 LEU 11 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 1r2aA5 LEU 11 HD13 -0.01 0.03 0.02 -0.04 0.93 0.93 1r2aA5 LEU 11 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1r2aA5 THR 12 H 0.03 0.07 -0.15 -0.55 8.28 7.67 1r2aA5 THR 12 HA 0.04 0.09 0.36 -0.75 4.39 4.13 1r2aA5 THR 12 HB 0.03 -0.11 0.10 -0.04 4.32 4.29 1r2aA5 THR 12 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1r2aA5 GLU 13 H 0.04 0.03 -0.19 -0.55 8.60 7.93 1r2aA5 GLU 13 HA 0.04 0.04 0.31 -0.75 4.29 3.93 1r2aA5 GLU 13 HB2 0.03 -0.07 0.12 -0.04 2.09 2.13 1r2aA5 GLU 13 HB3 0.05 0.11 0.09 -0.04 1.99 2.20 1r2aA5 GLU 13 HG2 0.04 0.04 -0.03 -0.04 2.34 2.35 1r2aA5 GLU 13 HG3 0.04 0.00 -0.02 -0.04 2.34 2.33 1r2aA5 LEU 14 H 0.07 0.38 -0.24 -0.55 8.37 8.03 1r2aA5 LEU 14 HA 0.12 0.01 0.38 -0.75 4.35 4.11 1r2aA5 LEU 14 HB2 0.10 0.13 0.17 -0.04 1.64 1.99 1r2aA5 LEU 14 HB3 0.14 0.03 0.14 -0.04 1.64 1.90 1r2aA5 LEU 14 HG 0.36 -0.03 0.01 -0.04 1.64 1.94 1r2aA5 LEU 14 HD13 0.13 -0.01 0.03 -0.04 0.93 1.04 1r2aA5 LEU 14 HD23 0.17 0.00 0.00 -0.04 0.89 1.02 1r2aA5 LEU 15 H 0.09 0.59 -0.02 -0.55 8.37 8.49 1r2aA5 LEU 15 HA 0.14 -0.01 0.44 -0.75 4.35 4.17 1r2aA5 LEU 15 HB2 0.07 0.18 0.24 -0.04 1.64 2.09 1r2aA5 LEU 15 HB3 0.07 -0.03 0.02 -0.04 1.64 1.67 1r2aA5 LEU 15 HG 0.08 -0.03 0.06 -0.04 1.64 1.70 1r2aA5 LEU 15 HD13 0.08 -0.00 0.01 -0.04 0.93 0.98 1r2aA5 LEU 15 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 1r2aA5 GLN 16 H 0.07 0.84 0.04 -0.55 8.47 8.87 1r2aA5 GLN 16 HA 0.06 -0.04 0.34 -0.75 4.36 3.97 1r2aA5 GLN 16 HB2 0.05 0.22 0.06 -0.04 2.15 2.44 1r2aA5 GLN 16 HB3 0.04 0.01 -0.05 -0.04 2.02 1.98 1r2aA5 GLN 16 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 1r2aA5 GLN 16 HG3 0.03 -0.03 0.04 -0.04 2.39 2.39 1r2aA5 GLN 16 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 1r2aA5 GLN 16 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.59 1r2aA5 GLY 17 H 0.08 0.51 -0.59 -0.55 8.43 7.88 1r2aA5 GLY 17 HA2 0.03 -0.02 0.42 -0.51 4.01 3.93 1r2aA5 GLY 17 HA3 0.06 0.09 0.36 -0.51 4.01 4.01 1r2aA5 TYR 18 H 0.15 0.47 0.07 -0.55 8.29 8.43 1r2aA5 TYR 18 HA -0.16 -0.06 0.42 -0.75 4.56 4.00 1r2aA5 TYR 18 HB2 -0.01 0.10 0.25 -0.04 3.06 3.36 1r2aA5 TYR 18 HB3 0.02 0.06 0.07 -0.04 2.98 3.09 1r2aA5 TYR 18 HD2 -0.22 0.02 0.03 -0.04 7.15 6.94 1r2aA5 TYR 18 HE2 -0.33 -0.01 -0.03 -0.04 6.85 6.45 1r2aA5 THR 19 H 0.10 0.40 -0.47 -0.55 8.28 7.76 1r2aA5 THR 19 HA -0.02 -0.02 0.40 -0.75 4.39 4.00 1r2aA5 THR 19 HB 0.02 0.15 0.09 -0.04 4.32 4.54 1r2aA5 THR 19 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 1r2aA5 VAL 20 H -0.01 0.55 -0.09 -0.55 8.24 8.15 1r2aA5 VAL 20 HA -0.03 0.06 0.55 -0.75 4.13 3.95 1r2aA5 VAL 20 HB -0.01 0.10 0.20 -0.04 2.12 2.37 1r2aA5 VAL 20 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.91 1r2aA5 VAL 20 HG23 0.00 -0.03 -0.01 -0.04 0.95 0.87 1r2aA5 GLU 21 H -0.08 0.52 -0.08 -0.55 8.60 8.41 1r2aA5 GLU 21 HA -0.08 0.09 0.62 -0.75 4.29 4.16 1r2aA5 GLU 21 HB2 -0.11 -0.04 0.15 -0.04 2.09 2.05 1r2aA5 GLU 21 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.95 1r2aA5 GLU 21 HG2 -0.07 -0.00 -0.03 -0.04 2.34 2.20 1r2aA5 GLU 21 HG3 -0.13 -0.02 -0.35 -0.04 2.34 1.80 1r2aA5 VAL 22 H -0.28 0.58 0.20 -0.55 8.24 8.18 1r2aA5 VAL 22 HA -0.43 -0.02 0.39 -0.75 4.13 3.31 1r2aA5 VAL 22 HB -0.27 0.12 0.12 -0.04 2.12 2.05 1r2aA5 VAL 22 HG13 -0.22 -0.02 -0.01 -0.04 0.97 0.68 1r2aA5 VAL 22 HG23 -0.86 -0.07 0.10 -0.04 0.95 0.09 1r2aA5 LEU 23 H -0.14 0.22 -0.63 -0.55 8.37 7.28 1r2aA5 LEU 23 HA -0.09 0.06 0.52 -0.75 4.35 4.09 1r2aA5 LEU 23 HB2 -0.06 0.06 0.16 -0.04 1.64 1.75 1r2aA5 LEU 23 HB3 -0.06 0.04 0.09 -0.04 1.64 1.67 1r2aA5 LEU 23 HG -0.05 0.00 0.13 -0.04 1.64 1.68 1r2aA5 LEU 23 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.86 1r2aA5 LEU 23 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.77 1r2aA5 ARG 24 H -0.11 0.17 -0.45 -0.55 8.46 7.52 1r2aA5 ARG 24 HA -0.06 0.06 0.62 -0.75 4.34 4.21 1r2aA5 ARG 24 HB2 -0.05 0.12 0.22 -0.04 1.90 2.15 1r2aA5 ARG 24 HB3 -0.08 -0.07 0.37 -0.04 1.80 1.98 1r2aA5 ARG 24 HG2 -0.04 -0.07 -0.00 -0.04 1.67 1.52 1r2aA5 ARG 24 HG3 -0.05 0.01 -0.17 -0.04 1.67 1.42 1r2aA5 ARG 24 HD2 -0.03 0.01 0.05 -0.04 3.22 3.21 1r2aA5 ARG 24 HD3 -0.03 -0.03 0.03 -0.04 3.22 3.16 1r2aA5 GLN 25 H -0.14 0.49 0.17 -0.55 8.47 8.43 1r2aA5 GLN 25 HA -0.10 0.08 0.51 -0.75 4.36 4.10 1r2aA5 GLN 25 HB2 -0.15 -0.03 -0.02 -0.04 2.15 1.90 1r2aA5 GLN 25 HB3 -0.11 -0.05 0.05 -0.04 2.02 1.87 1r2aA5 GLN 25 HG2 -0.30 0.10 0.02 -0.04 2.40 2.17 1r2aA5 GLN 25 HG3 -0.46 -0.08 -0.25 -0.04 2.39 1.55 1r2aA5 GLN 25 HE21 -0.10 0.07 0.17 -0.04 6.97 7.07 1r2aA5 GLN 25 HE22 -0.04 -0.08 0.04 -0.04 7.69 7.57 1r2aA5 GLN 26 H -0.19 0.11 -0.38 -0.55 8.47 7.46 1r2aA5 GLN 26 HA -0.17 0.23 0.40 -0.75 4.36 4.07 1r2aA5 GLN 26 HB2 -0.10 0.03 -0.73 -0.04 2.15 1.31 1r2aA5 GLN 26 HB3 -0.10 -0.07 0.19 -0.04 2.02 2.00 1r2aA5 GLN 26 HG2 -0.10 0.02 0.05 -0.04 2.40 2.33 1r2aA5 GLN 26 HG3 -0.08 0.06 -0.06 -0.04 2.39 2.27 1r2aA5 GLN 26 HE21 -0.05 0.05 -0.04 -0.04 6.97 6.89 1r2aA5 GLN 26 HE22 -0.04 -0.08 -0.01 -0.04 7.69 7.52 1r2aA5 PRO 27 HA -0.24 0.15 0.37 -0.51 4.44 4.20 1r2aA5 PRO 27 HB2 -0.28 -0.09 -0.11 -0.04 2.28 1.75 1r2aA5 PRO 27 HB3 -0.84 0.03 0.02 -0.04 2.02 1.18 1r2aA5 PRO 27 HG2 -0.31 -0.04 -0.09 -0.04 2.03 1.54 1r2aA5 PRO 27 HG3 -1.08 -0.02 -0.01 -0.04 2.03 0.88 1r2aA5 PRO 27 HD2 -0.30 0.22 0.25 -0.04 3.68 3.80 1r2aA5 PRO 27 HD3 -0.52 0.05 0.06 -0.04 3.65 3.20 1r2aA5 PRO 28 HA -0.05 0.16 0.43 -0.51 4.44 4.48 1r2aA5 PRO 28 HB2 -0.01 -0.02 0.01 -0.04 2.28 2.23 1r2aA5 PRO 28 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 1r2aA5 PRO 28 HG2 -0.00 -0.05 0.09 -0.04 2.03 2.03 1r2aA5 PRO 28 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1r2aA5 PRO 28 HD2 -0.09 0.03 0.22 -0.04 3.68 3.80 1r2aA5 PRO 28 HD3 -0.09 0.25 0.21 -0.04 3.65 3.99 1r2aA5 ASP 29 H -0.02 0.16 -0.18 -0.55 8.40 7.82 1r2aA5 ASP 29 HA 0.03 0.19 0.75 -0.75 4.63 4.85 1r2aA5 ASP 29 HB2 0.04 0.03 -0.07 -0.04 2.71 2.67 1r2aA5 ASP 29 HB3 0.07 -0.26 0.00 -0.04 2.70 2.48 1r2aA5 LEU 30 H 0.08 0.27 0.10 -0.55 8.37 8.26 1r2aA5 LEU 30 HA 0.31 0.11 0.49 -0.75 4.35 4.52 1r2aA5 LEU 30 HB2 0.15 0.00 0.09 -0.04 1.64 1.84 1r2aA5 LEU 30 HB3 0.32 0.04 0.06 -0.04 1.64 2.02 1r2aA5 LEU 30 HG 0.02 0.00 -0.09 -0.04 1.64 1.53 1r2aA5 LEU 30 HD13 0.04 0.02 0.03 -0.04 0.93 0.98 1r2aA5 LEU 30 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.86 1r2aA5 VAL 31 H 0.12 0.09 -0.07 -0.55 8.24 7.83 1r2aA5 VAL 31 HA 0.11 0.11 0.35 -0.75 4.13 3.95 1r2aA5 VAL 31 HB 0.08 -0.11 0.11 -0.04 2.12 2.16 1r2aA5 VAL 31 HG13 0.05 0.03 -0.06 -0.04 0.97 0.95 1r2aA5 VAL 31 HG23 0.07 0.03 0.07 -0.04 0.95 1.07 1r2aA5 ASP 32 H 0.11 0.08 -0.18 -0.55 8.40 7.87 1r2aA5 ASP 32 HA 0.09 0.09 0.40 -0.75 4.63 4.46 1r2aA5 ASP 32 HB2 0.08 -0.03 0.10 -0.04 2.71 2.82 1r2aA5 ASP 32 HB3 0.12 0.06 0.02 -0.04 2.70 2.86 1r2aA5 PHE 33 H 0.28 0.31 -0.22 -0.55 8.34 8.15 1r2aA5 PHE 33 HA 0.10 0.02 0.39 -0.75 4.62 4.37 1r2aA5 PHE 33 HB2 0.04 0.05 0.16 -0.04 3.15 3.36 1r2aA5 PHE 33 HB3 0.11 -0.03 0.24 -0.04 3.06 3.34 1r2aA5 PHE 33 HD2 -0.04 -0.01 -0.00 -0.04 7.28 7.19 1r2aA5 PHE 33 HE2 -0.33 0.00 -0.03 -0.04 7.38 6.98 1r2aA5 PHE 33 HZ -0.26 0.00 -0.06 -0.04 7.32 6.96 1r2aA5 ALA 34 H 0.31 0.85 -0.11 -0.55 8.40 8.91 1r2aA5 ALA 34 HA -0.04 -0.06 0.39 -0.75 4.34 3.88 1r2aA5 ALA 34 HB3 0.15 0.02 0.13 -0.04 1.41 1.67 1r2aA5 VAL 35 H 0.09 0.34 -0.47 -0.55 8.24 7.65 1r2aA5 VAL 35 HA 0.08 0.03 0.55 -0.75 4.13 4.04 1r2aA5 VAL 35 HB 0.06 0.11 0.25 -0.04 2.12 2.50 1r2aA5 VAL 35 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.88 1r2aA5 VAL 35 HG23 0.05 0.02 0.03 -0.04 0.95 1.01 1r2aA5 GLU 36 H 0.05 0.68 0.16 -0.55 8.60 8.95 1r2aA5 GLU 36 HA 0.03 0.01 0.36 -0.75 4.29 3.93 1r2aA5 GLU 36 HB2 0.08 0.01 0.17 -0.04 2.09 2.31 1r2aA5 GLU 36 HB3 0.08 -0.02 0.04 -0.04 1.99 2.04 1r2aA5 GLU 36 HG2 0.06 -0.05 0.07 -0.04 2.34 2.38 1r2aA5 GLU 36 HG3 0.11 0.07 -0.07 -0.04 2.34 2.40 1r2aA5 TYR 37 H -0.11 0.68 -0.24 -0.55 8.29 8.07 1r2aA5 TYR 37 HA -0.19 0.04 0.45 -0.75 4.56 4.11 1r2aA5 TYR 37 HB2 -0.93 -0.02 0.07 -0.04 3.06 2.15 1r2aA5 TYR 37 HB3 -0.60 0.04 0.16 -0.04 2.98 2.54 1r2aA5 TYR 37 HD2 -0.72 0.01 0.01 -0.04 7.15 6.41 1r2aA5 TYR 37 HE2 -0.41 0.01 -0.02 -0.04 6.85 6.39 1r2aA5 PHE 38 H -0.04 0.38 0.05 -0.55 8.34 8.17 1r2aA5 PHE 38 HA -0.32 -0.03 0.40 -0.75 4.62 3.91 1r2aA5 PHE 38 HB2 -0.08 0.35 0.33 -0.04 3.15 3.70 1r2aA5 PHE 38 HB3 -0.09 -0.03 0.04 -0.04 3.06 2.93 1r2aA5 PHE 38 HD2 -0.13 0.11 0.13 -0.04 7.28 7.34 1r2aA5 PHE 38 HE2 -0.20 -0.03 0.03 -0.04 7.38 7.14 1r2aA5 PHE 38 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.16 1r2aA5 THR 39 H 0.04 0.67 -0.25 -0.55 8.28 8.19 1r2aA5 THR 39 HA 0.00 -0.04 0.38 -0.75 4.39 3.98 1r2aA5 THR 39 HB -0.00 0.12 0.09 -0.04 4.32 4.48 1r2aA5 THR 39 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.07 1r2aA5 ARG 40 H -0.10 0.46 -0.35 -0.55 8.46 7.91 1r2aA5 ARG 40 HA -0.05 -0.01 0.45 -0.75 4.34 3.98 1r2aA5 ARG 40 HB2 -0.06 0.14 0.24 -0.04 1.90 2.18 1r2aA5 ARG 40 HB3 -0.21 0.11 0.25 -0.04 1.80 1.91 1r2aA5 ARG 40 HG2 -0.07 -0.05 -0.04 -0.04 1.67 1.46 1r2aA5 ARG 40 HG3 -0.06 -0.04 0.02 -0.04 1.67 1.55 1r2aA5 ARG 40 HD2 -0.01 0.04 0.04 -0.04 3.22 3.26 1r2aA5 ARG 40 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 1r2aA5 LEU 41 H -0.24 0.45 -0.08 -0.55 8.37 7.95 1r2aA5 LEU 41 HA -0.12 -0.02 0.41 -0.75 4.35 3.86 1r2aA5 LEU 41 HB2 -0.14 0.21 0.22 -0.04 1.64 1.90 1r2aA5 LEU 41 HB3 -0.07 -0.05 0.03 -0.04 1.64 1.51 1r2aA5 LEU 41 HG -0.54 0.04 0.03 -0.04 1.64 1.13 1r2aA5 LEU 41 HD13 -0.41 -0.02 -0.00 -0.04 0.93 0.46 1r2aA5 LEU 41 HD23 -0.12 -0.01 0.03 -0.04 0.89 0.75 1r2aA5 ARG 42 H -0.05 0.42 -0.34 -0.55 8.46 7.94 1r2aA5 ARG 42 HA -0.02 -0.02 0.37 -0.75 4.34 3.92 1r2aA5 ARG 42 HB2 -0.02 0.17 0.20 -0.04 1.90 2.20 1r2aA5 ARG 42 HB3 -0.02 -0.00 -0.02 -0.04 1.80 1.72 1r2aA5 ARG 42 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.60 1r2aA5 ARG 42 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.58 1r2aA5 ARG 42 HD2 -0.02 0.08 0.10 -0.04 3.22 3.34 1r2aA5 ARG 42 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 1r2aA5 GLU 43 H -0.03 0.33 -0.31 -0.55 8.60 8.04 1r2aA5 GLU 43 HA -0.02 0.02 0.43 -0.75 4.29 3.96 1r2aA5 GLU 43 HB2 -0.03 0.17 0.19 -0.04 2.09 2.39 1r2aA5 GLU 43 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.90 1r2aA5 GLU 43 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 1r2aA5 GLU 43 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1r2aA5 ALA 44 H -0.04 0.30 -0.50 -0.55 8.40 7.62 1r2aA5 ALA 44 HA -0.02 0.03 0.61 -0.75 4.34 4.20 1r2aA5 ALA 44 HB3 -0.03 -0.04 0.12 -0.04 1.41 1.42 1r2aA5 ARG 45 H -0.02 0.36 0.15 -0.55 8.46 8.39 1r2aA5 ARG 45 HA -0.01 -0.15 0.35 -0.75 4.34 3.78 1r2aA5 ARG 45 HB2 -0.01 0.11 0.14 -0.04 1.90 2.10 1r2aA5 ARG 45 HB3 -0.01 0.05 -0.04 -0.04 1.80 1.76 1r2aA5 ARG 45 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 1r2aA5 ARG 45 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.63 1r2aA5 ARG 45 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 1r2aA5 ARG 45 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 1r2aA5 ARG 46 H -0.01 -0.05 0.11 -0.55 8.46 7.95 1r2aA5 ARG 46 HA -0.01 0.20 0.30 -0.75 4.34 4.08 1r2aA5 ARG 46 HB2 -0.00 -0.01 0.14 -0.04 1.90 1.98 1r2aA5 ARG 46 HB3 -0.00 -0.04 0.10 -0.04 1.80 1.81 1r2aA5 ARG 46 HG2 -0.01 0.04 0.07 -0.04 1.67 1.73 1r2aA5 ARG 46 HG3 -0.00 0.02 0.04 -0.04 1.67 1.68 1r2aA5 ARG 46 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 1r2aA5 ARG 46 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.19