============================================================================= 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 -139.619-199.515 -44.053 -99.200 -91.000 HIS 4 0.900 -137.953-199.530 -29.479 -99.200 -91.000 TYR 18 0.840 -144.851-168.107 -26.403 -99.200 -91.000 PHE 33 1.000 -146.471-163.610 -24.509 -99.200 -91.000 TYR 37 0.840 -150.008-169.099 -24.124 -99.200 -91.000 PHE 38 1.000 -145.717-172.061 -23.119 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2drnA9 HIS 1 HA 0.01 -0.11 0.22 -0.75 4.63 3.99 2drnA9 HIS 1 HB2 0.01 -0.02 0.05 -0.04 3.26 3.26 2drnA9 HIS 1 HB3 0.01 0.08 -0.06 -0.04 3.20 3.19 2drnA9 HIS 1 HD2 0.00 -0.02 0.06 -0.04 6.97 6.97 2drnA9 HIS 1 HE1 0.00 -0.01 0.01 -0.04 7.75 7.72 2drnA9 MET 2 H 0.04 0.04 0.11 -0.55 8.47 8.11 2drnA9 MET 2 HA 0.05 0.20 0.73 -0.75 4.52 4.74 2drnA9 MET 2 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 2drnA9 MET 2 HB3 0.01 -0.07 0.04 -0.04 2.03 1.97 2drnA9 MET 2 HG2 0.03 0.05 -0.15 -0.04 2.63 2.52 2drnA9 MET 2 HG3 0.00 -0.01 -0.01 -0.04 2.56 2.50 2drnA9 MET 2 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 2drnA9 GLY 3 H 0.07 0.14 -0.00 -0.55 8.43 8.09 2drnA9 GLY 3 HA2 0.04 -0.00 0.42 -0.51 4.01 3.96 2drnA9 GLY 3 HA3 0.04 0.13 0.41 -0.51 4.01 4.08 2drnA9 HIS 4 H 0.12 0.15 0.05 -0.55 8.41 8.19 2drnA9 HIS 4 HA 0.00 0.22 0.74 -0.75 4.63 4.84 2drnA9 HIS 4 HB2 -0.00 -0.06 0.10 -0.04 3.26 3.26 2drnA9 HIS 4 HB3 -0.00 0.01 0.19 -0.04 3.20 3.36 2drnA9 HIS 4 HD2 -0.00 -0.01 0.06 -0.04 6.97 6.97 2drnA9 HIS 4 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 2drnA9 ILE 5 H 0.01 0.23 -0.47 -0.55 8.25 7.47 2drnA9 ILE 5 HA -0.02 0.17 0.89 -0.75 4.18 4.47 2drnA9 ILE 5 HB 0.00 0.02 0.03 -0.04 1.89 1.90 2drnA9 ILE 5 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 2drnA9 ILE 5 HG13 0.02 0.14 -0.22 -0.04 1.21 1.11 2drnA9 ILE 5 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2drnA9 ILE 5 HD13 0.04 -0.06 -0.18 -0.04 0.88 0.64 2drnA9 GLN 6 H -0.03 0.15 -0.00 -0.55 8.47 8.04 2drnA9 GLN 6 HA -0.03 0.19 0.69 -0.75 4.36 4.47 2drnA9 GLN 6 HB2 -0.07 -0.04 -0.10 -0.04 2.15 1.90 2drnA9 GLN 6 HB3 -0.04 0.01 0.17 -0.04 2.02 2.11 2drnA9 GLN 6 HG2 -0.03 0.10 0.10 -0.04 2.40 2.52 2drnA9 GLN 6 HG3 -0.07 -0.01 -0.19 -0.04 2.39 2.08 2drnA9 GLN 6 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2drnA9 GLN 6 HE22 -0.02 0.03 0.00 -0.04 7.69 7.65 2drnA9 ILE 7 H -0.02 0.08 -0.05 -0.55 8.25 7.71 2drnA9 ILE 7 HA -0.02 0.10 0.48 -0.75 4.18 3.98 2drnA9 ILE 7 HB -0.01 -0.04 0.08 -0.04 1.89 1.88 2drnA9 ILE 7 HG12 -0.01 -0.07 -0.10 -0.04 1.49 1.27 2drnA9 ILE 7 HG13 -0.01 0.18 -0.29 -0.04 1.21 1.05 2drnA9 ILE 7 HG23 -0.01 -0.01 0.00 -0.04 0.93 0.88 2drnA9 ILE 7 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 2drnA9 PRO 8 HA -0.01 0.12 0.51 -0.51 4.44 4.55 2drnA9 PRO 8 HB2 -0.01 0.07 0.06 -0.04 2.28 2.35 2drnA9 PRO 8 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2drnA9 PRO 8 HG2 -0.02 -0.04 0.16 -0.04 2.03 2.09 2drnA9 PRO 8 HG3 -0.02 0.04 0.12 -0.04 2.03 2.14 2drnA9 PRO 8 HD2 -0.02 0.00 0.23 -0.04 3.68 3.86 2drnA9 PRO 8 HD3 -0.02 0.24 0.30 -0.04 3.65 4.13 2drnA9 PRO 9 HA 0.00 0.01 0.43 -0.51 4.44 4.37 2drnA9 PRO 9 HB2 0.00 -0.02 0.06 -0.04 2.28 2.28 2drnA9 PRO 9 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 2drnA9 PRO 9 HG2 -0.00 0.03 0.04 -0.04 2.03 2.05 2drnA9 PRO 9 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 2drnA9 PRO 9 HD2 -0.01 0.08 0.24 -0.04 3.68 3.96 2drnA9 PRO 9 HD3 -0.01 0.32 0.29 -0.04 3.65 4.21 2drnA9 GLY 10 H 0.01 0.06 0.16 -0.55 8.43 8.11 2drnA9 GLY 10 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 2drnA9 GLY 10 HA3 0.01 0.35 0.85 -0.51 4.01 4.71 2drnA9 LEU 11 H 0.00 0.27 -0.19 -0.55 8.37 7.91 2drnA9 LEU 11 HA 0.01 0.11 0.38 -0.75 4.35 4.09 2drnA9 LEU 11 HB2 -0.00 0.13 0.13 -0.04 1.64 1.85 2drnA9 LEU 11 HB3 0.01 -0.00 -0.02 -0.04 1.64 1.58 2drnA9 LEU 11 HG -0.03 0.03 0.04 -0.04 1.64 1.64 2drnA9 LEU 11 HD13 -0.03 0.03 0.01 -0.04 0.93 0.91 2drnA9 LEU 11 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.83 2drnA9 THR 12 H 0.02 0.03 -0.18 -0.55 8.28 7.60 2drnA9 THR 12 HA 0.04 0.09 0.37 -0.75 4.39 4.13 2drnA9 THR 12 HB 0.03 -0.09 0.10 -0.04 4.32 4.31 2drnA9 THR 12 HG23 0.03 0.03 -0.09 -0.04 1.22 1.15 2drnA9 GLU 13 H 0.04 0.06 -0.18 -0.55 8.60 7.97 2drnA9 GLU 13 HA 0.05 0.03 0.34 -0.75 4.29 3.95 2drnA9 GLU 13 HB2 0.03 -0.07 0.15 -0.04 2.09 2.15 2drnA9 GLU 13 HB3 0.05 0.11 0.03 -0.04 1.99 2.13 2drnA9 GLU 13 HG2 0.04 0.04 -0.01 -0.04 2.34 2.38 2drnA9 GLU 13 HG3 0.04 -0.02 0.06 -0.04 2.34 2.37 2drnA9 LEU 14 H 0.06 0.37 -0.26 -0.55 8.37 8.00 2drnA9 LEU 14 HA 0.15 0.02 0.38 -0.75 4.35 4.15 2drnA9 LEU 14 HB2 0.06 0.08 0.20 -0.04 1.64 1.94 2drnA9 LEU 14 HB3 0.12 -0.01 0.01 -0.04 1.64 1.72 2drnA9 LEU 14 HG 0.06 -0.02 0.03 -0.04 1.64 1.67 2drnA9 LEU 14 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 2drnA9 LEU 14 HD23 0.12 -0.00 0.01 -0.04 0.89 0.98 2drnA9 LEU 15 H 0.11 0.60 -0.04 -0.55 8.37 8.49 2drnA9 LEU 15 HA 0.25 -0.01 0.42 -0.75 4.35 4.26 2drnA9 LEU 15 HB2 0.09 0.17 0.22 -0.04 1.64 2.08 2drnA9 LEU 15 HB3 0.10 -0.01 0.03 -0.04 1.64 1.72 2drnA9 LEU 15 HG 0.16 -0.02 0.04 -0.04 1.64 1.77 2drnA9 LEU 15 HD13 0.09 0.00 -0.00 -0.04 0.93 0.97 2drnA9 LEU 15 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 2drnA9 GLN 16 H 0.10 0.77 0.02 -0.55 8.47 8.81 2drnA9 GLN 16 HA 0.07 -0.02 0.36 -0.75 4.36 4.01 2drnA9 GLN 16 HB2 0.06 0.14 0.10 -0.04 2.15 2.40 2drnA9 GLN 16 HB3 0.06 0.05 0.04 -0.04 2.02 2.12 2drnA9 GLN 16 HG2 0.03 -0.02 0.03 -0.04 2.40 2.41 2drnA9 GLN 16 HG3 0.04 -0.02 0.03 -0.04 2.39 2.39 2drnA9 GLN 16 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 2drnA9 GLN 16 HE22 0.03 0.02 -0.05 -0.04 7.69 7.65 2drnA9 GLY 17 H 0.13 0.62 -0.30 -0.55 8.43 8.33 2drnA9 GLY 17 HA2 0.06 -0.02 0.43 -0.51 4.01 3.97 2drnA9 GLY 17 HA3 0.15 0.09 0.34 -0.51 4.01 4.08 2drnA9 TYR 18 H 0.28 0.54 -0.00 -0.55 8.29 8.56 2drnA9 TYR 18 HA -0.34 -0.04 0.40 -0.75 4.56 3.82 2drnA9 TYR 18 HB2 0.14 0.06 0.20 -0.04 3.06 3.42 2drnA9 TYR 18 HB3 0.10 0.14 0.13 -0.04 2.98 3.31 2drnA9 TYR 18 HD2 -0.30 0.02 0.03 -0.04 7.15 6.86 2drnA9 TYR 18 HE2 -0.52 0.00 -0.05 -0.04 6.85 6.24 2drnA9 THR 19 H 0.08 0.44 -0.65 -0.55 8.28 7.60 2drnA9 THR 19 HA -0.08 -0.01 0.47 -0.75 4.39 4.01 2drnA9 THR 19 HB 0.01 0.06 0.09 -0.04 4.32 4.44 2drnA9 THR 19 HG23 0.01 -0.03 0.02 -0.04 1.22 1.18 2drnA9 VAL 20 H -0.03 0.53 0.03 -0.55 8.24 8.23 2drnA9 VAL 20 HA -0.05 0.04 0.49 -0.75 4.13 3.85 2drnA9 VAL 20 HB -0.03 0.13 0.17 -0.04 2.12 2.35 2drnA9 VAL 20 HG13 -0.02 -0.02 0.04 -0.04 0.97 0.93 2drnA9 VAL 20 HG23 -0.00 0.04 0.06 -0.04 0.95 1.01 2drnA9 GLU 21 H -0.14 0.31 -0.43 -0.55 8.60 7.80 2drnA9 GLU 21 HA -0.08 0.10 0.69 -0.75 4.29 4.24 2drnA9 GLU 21 HB2 0.03 0.03 0.07 -0.04 2.09 2.18 2drnA9 GLU 21 HB3 0.02 -0.01 0.05 -0.04 1.99 2.00 2drnA9 GLU 21 HG2 -0.17 -0.03 -0.06 -0.04 2.34 2.04 2drnA9 GLU 21 HG3 -0.28 0.07 0.11 -0.04 2.34 2.20 2drnA9 VAL 22 H -0.25 0.59 0.10 -0.55 8.24 8.13 2drnA9 VAL 22 HA -0.46 -0.01 0.36 -0.75 4.13 3.27 2drnA9 VAL 22 HB -0.24 0.09 0.19 -0.04 2.12 2.12 2drnA9 VAL 22 HG13 -0.15 -0.01 -0.05 -0.04 0.97 0.71 2drnA9 VAL 22 HG23 -0.69 0.04 0.13 -0.04 0.95 0.39 2drnA9 LEU 23 H -0.15 0.22 -0.57 -0.55 8.37 7.33 2drnA9 LEU 23 HA -0.11 0.10 0.58 -0.75 4.35 4.16 2drnA9 LEU 23 HB2 -0.08 0.21 0.13 -0.04 1.64 1.86 2drnA9 LEU 23 HB3 -0.07 0.01 -0.05 -0.04 1.64 1.49 2drnA9 LEU 23 HG -0.07 -0.02 -0.03 -0.04 1.64 1.47 2drnA9 LEU 23 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.84 2drnA9 LEU 23 HD23 -0.05 -0.00 0.00 -0.04 0.89 0.80 2drnA9 ARG 24 H -0.11 0.21 -0.19 -0.55 8.46 7.82 2drnA9 ARG 24 HA -0.07 0.00 0.40 -0.75 4.34 3.92 2drnA9 ARG 24 HB2 -0.08 0.02 0.40 -0.04 1.90 2.20 2drnA9 ARG 24 HB3 -0.06 -0.07 0.06 -0.04 1.80 1.70 2drnA9 ARG 24 HG2 -0.05 -0.10 0.14 -0.04 1.67 1.61 2drnA9 ARG 24 HG3 -0.04 0.00 0.16 -0.04 1.67 1.75 2drnA9 ARG 24 HD2 -0.03 -0.05 0.04 -0.04 3.22 3.14 2drnA9 ARG 24 HD3 -0.04 0.00 0.06 -0.04 3.22 3.20 2drnA9 GLN 25 H -0.17 0.51 0.04 -0.55 8.47 8.30 2drnA9 GLN 25 HA -0.13 0.02 0.42 -0.75 4.36 3.92 2drnA9 GLN 25 HB2 -0.51 0.06 0.00 -0.04 2.15 1.66 2drnA9 GLN 25 HB3 -0.28 -0.07 -0.03 -0.04 2.02 1.60 2drnA9 GLN 25 HG2 -0.10 -0.04 0.07 -0.04 2.40 2.29 2drnA9 GLN 25 HG3 -0.04 -0.08 -0.00 -0.04 2.39 2.23 2drnA9 GLN 25 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2drnA9 GLN 25 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 2drnA9 GLN 26 H -0.26 0.12 -0.54 -0.55 8.47 7.25 2drnA9 GLN 26 HA -0.18 0.15 0.36 -0.75 4.36 3.94 2drnA9 GLN 26 HB2 -0.11 0.10 -0.72 -0.04 2.15 1.37 2drnA9 GLN 26 HB3 -0.10 -0.11 0.22 -0.04 2.02 1.98 2drnA9 GLN 26 HG2 -0.10 -0.07 0.08 -0.04 2.40 2.27 2drnA9 GLN 26 HG3 -0.10 0.24 0.09 -0.04 2.39 2.58 2drnA9 GLN 26 HE21 -0.05 -0.11 0.01 -0.04 6.97 6.78 2drnA9 GLN 26 HE22 -0.07 0.12 -0.04 -0.04 7.69 7.66 2drnA9 PRO 27 HA -0.17 0.15 0.38 -0.51 4.44 4.29 2drnA9 PRO 27 HB2 -0.18 -0.08 -0.06 -0.04 2.28 1.92 2drnA9 PRO 27 HB3 -0.39 0.02 0.01 -0.04 2.02 1.62 2drnA9 PRO 27 HG2 -0.42 -0.05 -0.10 -0.04 2.03 1.42 2drnA9 PRO 27 HG3 -1.73 -0.02 -0.03 -0.04 2.03 0.21 2drnA9 PRO 27 HD2 -0.42 0.25 0.20 -0.04 3.68 3.67 2drnA9 PRO 27 HD3 -0.65 0.01 -0.14 -0.04 3.65 2.83 2drnA9 PRO 28 HA -0.04 0.15 0.42 -0.51 4.44 4.46 2drnA9 PRO 28 HB2 -0.01 -0.02 0.01 -0.04 2.28 2.22 2drnA9 PRO 28 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 2drnA9 PRO 28 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.01 2drnA9 PRO 28 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 2drnA9 PRO 28 HD2 -0.06 0.04 0.22 -0.04 3.68 3.84 2drnA9 PRO 28 HD3 -0.06 0.25 0.22 -0.04 3.65 4.02 2drnA9 ASP 29 H -0.02 0.16 -0.23 -0.55 8.40 7.76 2drnA9 ASP 29 HA 0.03 0.19 0.90 -0.75 4.63 5.01 2drnA9 ASP 29 HB2 0.05 0.04 0.07 -0.04 2.71 2.82 2drnA9 ASP 29 HB3 0.07 -0.22 -0.00 -0.04 2.70 2.50 2drnA9 LEU 30 H 0.07 0.23 0.10 -0.55 8.37 8.23 2drnA9 LEU 30 HA 0.27 0.17 0.53 -0.75 4.35 4.56 2drnA9 LEU 30 HB2 0.08 0.12 0.08 -0.04 1.64 1.88 2drnA9 LEU 30 HB3 0.14 -0.02 0.09 -0.04 1.64 1.81 2drnA9 LEU 30 HG 0.42 -0.08 0.07 -0.04 1.64 2.02 2drnA9 LEU 30 HD13 -0.00 0.03 0.01 -0.04 0.93 0.94 2drnA9 LEU 30 HD23 0.24 0.01 -0.04 -0.04 0.89 1.06 2drnA9 VAL 31 H 0.12 0.10 0.01 -0.55 8.24 7.92 2drnA9 VAL 31 HA 0.13 0.11 0.36 -0.75 4.13 3.97 2drnA9 VAL 31 HB 0.08 -0.12 0.14 -0.04 2.12 2.17 2drnA9 VAL 31 HG13 0.06 0.03 -0.07 -0.04 0.97 0.95 2drnA9 VAL 31 HG23 0.07 0.02 0.09 -0.04 0.95 1.08 2drnA9 ASP 32 H 0.10 0.09 -0.15 -0.55 8.40 7.89 2drnA9 ASP 32 HA 0.08 0.07 0.34 -0.75 4.63 4.37 2drnA9 ASP 32 HB2 0.08 -0.04 0.08 -0.04 2.71 2.78 2drnA9 ASP 32 HB3 0.11 0.09 -0.05 -0.04 2.70 2.81 2drnA9 PHE 33 H 0.27 0.16 -0.57 -0.55 8.34 7.65 2drnA9 PHE 33 HA 0.06 0.03 0.41 -0.75 4.62 4.37 2drnA9 PHE 33 HB2 0.03 0.12 0.17 -0.04 3.15 3.43 2drnA9 PHE 33 HB3 0.11 0.03 0.27 -0.04 3.06 3.43 2drnA9 PHE 33 HD2 -0.03 -0.01 0.02 -0.04 7.28 7.23 2drnA9 PHE 33 HE2 -0.35 0.00 -0.05 -0.04 7.38 6.95 2drnA9 PHE 33 HZ -0.26 -0.04 -0.11 -0.04 7.32 6.87 2drnA9 ALA 34 H 0.26 0.93 0.05 -0.55 8.40 9.09 2drnA9 ALA 34 HA -0.50 -0.04 0.43 -0.75 4.34 3.47 2drnA9 ALA 34 HB3 0.06 0.05 0.13 -0.04 1.41 1.60 2drnA9 VAL 35 H 0.05 0.40 -0.48 -0.55 8.24 7.66 2drnA9 VAL 35 HA 0.07 0.01 0.47 -0.75 4.13 3.93 2drnA9 VAL 35 HB 0.05 0.20 0.17 -0.04 2.12 2.49 2drnA9 VAL 35 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 2drnA9 VAL 35 HG23 0.05 0.06 -0.01 -0.04 0.95 1.02 2drnA9 GLU 36 H -0.01 0.46 -0.05 -0.55 8.60 8.46 2drnA9 GLU 36 HA 0.01 0.03 0.48 -0.75 4.29 4.05 2drnA9 GLU 36 HB2 0.04 0.10 0.22 -0.04 2.09 2.41 2drnA9 GLU 36 HB3 0.06 -0.04 0.05 -0.04 1.99 2.02 2drnA9 GLU 36 HG2 0.04 -0.05 -0.00 -0.04 2.34 2.28 2drnA9 GLU 36 HG3 0.09 0.06 0.02 -0.04 2.34 2.46 2drnA9 TYR 37 H -0.20 0.51 -0.16 -0.55 8.29 7.89 2drnA9 TYR 37 HA -0.22 0.07 0.49 -0.75 4.56 4.15 2drnA9 TYR 37 HB2 -0.76 0.03 0.08 -0.04 3.06 2.37 2drnA9 TYR 37 HB3 -0.86 -0.01 0.22 -0.04 2.98 2.28 2drnA9 TYR 37 HD2 -0.79 0.00 0.03 -0.04 7.15 6.35 2drnA9 TYR 37 HE2 -0.09 0.02 -0.03 -0.04 6.85 6.71 2drnA9 PHE 38 H -0.57 0.40 0.09 -0.55 8.34 7.70 2drnA9 PHE 38 HA -0.46 0.01 0.36 -0.75 4.62 3.77 2drnA9 PHE 38 HB2 -0.18 0.15 0.21 -0.04 3.15 3.29 2drnA9 PHE 38 HB3 -0.18 -0.01 0.02 -0.04 3.06 2.84 2drnA9 PHE 38 HD2 -0.28 0.07 0.06 -0.04 7.28 7.08 2drnA9 PHE 38 HE2 -0.30 -0.02 0.01 -0.04 7.38 7.03 2drnA9 PHE 38 HZ -0.30 -0.01 0.01 -0.04 7.32 6.97 2drnA9 THR 39 H 0.01 0.34 -0.33 -0.55 8.28 7.75 2drnA9 THR 39 HA -0.01 -0.01 0.35 -0.75 4.39 3.97 2drnA9 THR 39 HB -0.01 0.11 0.14 -0.04 4.32 4.52 2drnA9 THR 39 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 2drnA9 ARG 40 H -0.07 0.38 -0.39 -0.55 8.46 7.82 2drnA9 ARG 40 HA -0.03 -0.03 0.49 -0.75 4.34 4.02 2drnA9 ARG 40 HB2 -0.01 0.19 0.25 -0.04 1.90 2.28 2drnA9 ARG 40 HB3 -0.06 0.11 0.21 -0.04 1.80 2.01 2drnA9 ARG 40 HG2 -0.00 -0.04 -0.04 -0.04 1.67 1.55 2drnA9 ARG 40 HG3 -0.00 -0.09 0.12 -0.04 1.67 1.66 2drnA9 ARG 40 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 2drnA9 ARG 40 HD3 0.03 0.07 0.05 -0.04 3.22 3.34 2drnA9 LEU 41 H -0.21 0.58 -0.08 -0.55 8.37 8.11 2drnA9 LEU 41 HA -0.10 -0.01 0.38 -0.75 4.35 3.86 2drnA9 LEU 41 HB2 -0.30 0.08 0.18 -0.04 1.64 1.56 2drnA9 LEU 41 HB3 -0.12 -0.01 -0.03 -0.04 1.64 1.44 2drnA9 LEU 41 HG -0.38 -0.02 -0.00 -0.04 1.64 1.20 2drnA9 LEU 41 HD13 -0.44 -0.03 -0.04 -0.04 0.93 0.39 2drnA9 LEU 41 HD23 -0.05 -0.00 0.04 -0.04 0.89 0.83 2drnA9 ARG 42 H -0.06 0.39 -0.52 -0.55 8.46 7.72 2drnA9 ARG 42 HA -0.04 0.00 0.39 -0.75 4.34 3.95 2drnA9 ARG 42 HB2 -0.04 -0.05 0.08 -0.04 1.90 1.85 2drnA9 ARG 42 HB3 -0.03 0.28 0.15 -0.04 1.80 2.16 2drnA9 ARG 42 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.54 2drnA9 ARG 42 HG3 -0.02 0.03 -0.02 -0.04 1.67 1.61 2drnA9 ARG 42 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.14 2drnA9 ARG 42 HD3 -0.03 -0.05 0.01 -0.04 3.22 3.11 2drnA9 GLU 43 H -0.03 0.27 -0.32 -0.55 8.60 7.97 2drnA9 GLU 43 HA -0.01 0.17 0.77 -0.75 4.29 4.46 2drnA9 GLU 43 HB2 -0.02 0.08 0.19 -0.04 2.09 2.30 2drnA9 GLU 43 HB3 -0.01 -0.19 0.01 -0.04 1.99 1.75 2drnA9 GLU 43 HG2 -0.01 0.10 -0.02 -0.04 2.34 2.36 2drnA9 GLU 43 HG3 -0.01 0.00 -0.03 -0.04 2.34 2.26 2drnA9 ALA 44 H -0.03 0.77 0.21 -0.55 8.40 8.81 2drnA9 ALA 44 HA -0.01 -0.06 0.28 -0.75 4.34 3.80 2drnA9 ALA 44 HB3 -0.01 0.08 -0.10 -0.04 1.41 1.35 2drnA9 ARG 45 H -0.00 -0.00 -0.23 -0.55 8.46 7.67 2drnA9 ARG 45 HA 0.00 -0.08 0.29 -0.75 4.34 3.79 2drnA9 ARG 45 HB2 0.01 -0.09 -0.38 -0.04 1.90 1.40 2drnA9 ARG 45 HB3 0.01 0.11 0.25 -0.04 1.80 2.13 2drnA9 ARG 45 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 2drnA9 ARG 45 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.60 2drnA9 ARG 45 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 2drnA9 ARG 45 HD3 0.00 -0.02 -0.09 -0.04 3.22 3.07 2drnA9 ARG 46 H -0.00 -0.02 -0.11 -0.55 8.46 7.77 2drnA9 ARG 46 HA -0.00 -0.02 0.17 -0.75 4.34 3.74 2drnA9 ARG 46 HB2 0.00 -0.11 -0.28 -0.04 1.90 1.47 2drnA9 ARG 46 HB3 0.00 0.23 0.04 -0.04 1.80 2.03 2drnA9 ARG 46 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 2drnA9 ARG 46 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 2drnA9 ARG 46 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.11 2drnA9 ARG 46 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18