============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 22 0.840 7.805 -0.565 -7.321 -99.200 -91.000 TYR 27 0.840 0.262 10.149 -5.755 -99.200 -91.000 HIS 40 0.900 -1.772 10.973 8.607 -99.200 -91.000 PHE 41 1.000 0.155 7.390 3.357 -99.200 -91.000 PHE 63 1.000 -0.173 -5.529 -1.587 -99.200 -91.000 PHE 65 1.000 -5.619 -8.145 -1.081 -99.200 -91.000 TYR 84 0.840 -7.624 -4.420 4.078 -99.200 -91.000 TYR 92 0.840 -4.119 -19.901 8.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnwA5 GLY 1 HA2 -0.00 -0.09 0.20 -0.51 4.01 3.61 2dnwA5 GLY 1 HA3 -0.00 -0.04 0.14 -0.51 4.01 3.60 2dnwA5 SER 2 H 0.00 0.17 0.01 -0.55 8.46 8.10 2dnwA5 SER 2 HA 0.00 0.07 0.58 -0.75 4.49 4.39 2dnwA5 SER 2 HB2 0.00 0.11 -0.30 -0.04 3.95 3.72 2dnwA5 SER 2 HB3 0.00 -0.04 0.05 -0.04 3.93 3.90 2dnwA5 SER 3 H 0.00 0.28 0.10 -0.55 8.46 8.28 2dnwA5 SER 3 HA 0.00 0.07 0.48 -0.75 4.49 4.29 2dnwA5 SER 3 HB2 0.00 0.16 0.07 -0.04 3.95 4.14 2dnwA5 SER 3 HB3 0.00 -0.07 -0.12 -0.04 3.93 3.70 2dnwA5 GLY 4 H 0.00 0.23 0.13 -0.55 8.43 8.24 2dnwA5 GLY 4 HA2 -0.00 0.17 0.74 -0.51 4.01 4.41 2dnwA5 GLY 4 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 2dnwA5 SER 5 H -0.00 0.13 0.15 -0.55 8.46 8.19 2dnwA5 SER 5 HA -0.00 0.16 0.72 -0.75 4.49 4.62 2dnwA5 SER 5 HB2 -0.00 -0.00 0.09 -0.04 3.95 3.99 2dnwA5 SER 5 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 2dnwA5 SER 6 H -0.00 0.19 -0.01 -0.55 8.46 8.08 2dnwA5 SER 6 HA -0.01 -0.01 0.39 -0.75 4.49 4.11 2dnwA5 SER 6 HB2 -0.00 0.15 -0.34 -0.04 3.95 3.71 2dnwA5 SER 6 HB3 -0.00 0.01 0.06 -0.04 3.93 3.95 2dnwA5 GLY 7 H -0.01 0.10 -0.02 -0.55 8.43 7.95 2dnwA5 GLY 7 HA2 -0.02 0.10 0.36 -0.51 4.01 3.95 2dnwA5 GLY 7 HA3 -0.01 0.08 0.47 -0.51 4.01 4.04 2dnwA5 MET 8 H -0.02 0.14 0.13 -0.55 8.47 8.17 2dnwA5 MET 8 HA -0.01 0.25 1.00 -0.75 4.52 5.01 2dnwA5 MET 8 HB2 -0.00 0.08 0.07 -0.04 2.15 2.26 2dnwA5 MET 8 HB3 -0.01 -0.10 0.00 -0.04 2.03 1.89 2dnwA5 MET 8 HG2 -0.02 -0.14 0.06 -0.04 2.63 2.50 2dnwA5 MET 8 HG3 -0.02 0.16 -0.11 -0.04 2.56 2.55 2dnwA5 MET 8 HE3 -0.02 -0.01 -0.03 -0.04 2.10 2.00 2dnwA5 PRO 9 HA 0.01 0.11 0.35 -0.51 4.44 4.40 2dnwA5 PRO 9 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 2dnwA5 PRO 9 HB3 0.03 0.06 0.12 -0.04 2.02 2.20 2dnwA5 PRO 9 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 2dnwA5 PRO 9 HG3 0.01 0.08 0.11 -0.04 2.03 2.18 2dnwA5 PRO 9 HD2 0.00 0.04 0.21 -0.04 3.68 3.88 2dnwA5 PRO 9 HD3 -0.00 0.18 0.24 -0.04 3.65 4.03 2dnwA5 PRO 10 HA 0.02 0.03 0.36 -0.51 4.44 4.34 2dnwA5 PRO 10 HB2 0.16 -0.05 -0.21 -0.04 2.28 2.14 2dnwA5 PRO 10 HB3 0.14 0.09 -0.19 -0.04 2.02 2.02 2dnwA5 PRO 10 HG2 0.37 0.02 -0.01 -0.04 2.03 2.37 2dnwA5 PRO 10 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 2dnwA5 PRO 10 HD2 0.10 0.08 0.18 -0.04 3.68 4.00 2dnwA5 PRO 10 HD3 0.02 0.21 0.20 -0.04 3.65 4.04 2dnwA5 LEU 11 H 0.02 0.10 0.13 -0.55 8.37 8.08 2dnwA5 LEU 11 HA 0.02 0.18 0.72 -0.75 4.35 4.52 2dnwA5 LEU 11 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 2dnwA5 LEU 11 HB3 0.01 -0.02 0.04 -0.04 1.64 1.63 2dnwA5 LEU 11 HG -0.01 0.00 0.03 -0.04 1.64 1.62 2dnwA5 LEU 11 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 2dnwA5 LEU 11 HD23 0.00 0.03 -0.19 -0.04 0.89 0.69 2dnwA5 THR 12 H 0.04 0.35 0.07 -0.55 8.28 8.19 2dnwA5 THR 12 HA 0.04 0.15 0.27 -0.75 4.39 4.10 2dnwA5 THR 12 HB 0.03 -0.13 0.20 -0.04 4.32 4.37 2dnwA5 THR 12 HG23 0.02 0.05 -0.00 -0.04 1.22 1.25 2dnwA5 LEU 13 H 0.03 0.20 0.17 -0.55 8.37 8.23 2dnwA5 LEU 13 HA 0.04 0.08 0.41 -0.75 4.35 4.12 2dnwA5 LEU 13 HB2 0.02 0.06 0.20 -0.04 1.64 1.88 2dnwA5 LEU 13 HB3 0.02 0.02 0.07 -0.04 1.64 1.72 2dnwA5 LEU 13 HG 0.01 -0.03 0.11 -0.04 1.64 1.69 2dnwA5 LEU 13 HD13 0.00 0.04 0.05 -0.04 0.93 0.98 2dnwA5 LEU 13 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2dnwA5 GLU 14 H 0.03 0.13 -0.09 -0.55 8.60 8.13 2dnwA5 GLU 14 HA 0.04 -0.03 0.36 -0.75 4.29 3.90 2dnwA5 GLU 14 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 2dnwA5 GLU 14 HB3 0.02 0.09 -0.03 -0.04 1.99 2.03 2dnwA5 GLU 14 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 2dnwA5 GLU 14 HG3 0.02 -0.04 0.11 -0.04 2.34 2.39 2dnwA5 GLY 15 H 0.06 0.68 -0.88 -0.55 8.43 7.73 2dnwA5 GLY 15 HA2 0.04 0.03 0.60 -0.51 4.01 4.16 2dnwA5 GLY 15 HA3 0.06 -0.14 0.14 -0.51 4.01 3.56 2dnwA5 ILE 16 H 0.11 0.55 -0.02 -0.55 8.25 8.34 2dnwA5 ILE 16 HA 0.48 0.12 0.48 -0.75 4.18 4.51 2dnwA5 ILE 16 HB 0.08 0.02 0.23 -0.04 1.89 2.18 2dnwA5 ILE 16 HG12 0.11 0.06 -0.13 -0.04 1.49 1.49 2dnwA5 ILE 16 HG13 0.09 0.11 -0.10 -0.04 1.21 1.27 2dnwA5 ILE 16 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.81 2dnwA5 ILE 16 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 2dnwA5 GLN 17 H 0.10 0.42 0.03 -0.55 8.47 8.47 2dnwA5 GLN 17 HA 0.11 0.01 0.34 -0.75 4.36 4.06 2dnwA5 GLN 17 HB2 0.06 0.04 0.10 -0.04 2.15 2.31 2dnwA5 GLN 17 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 2dnwA5 GLN 17 HG2 0.06 -0.01 -0.09 -0.04 2.40 2.31 2dnwA5 GLN 17 HG3 0.06 -0.04 0.01 -0.04 2.39 2.38 2dnwA5 GLN 17 HE21 0.04 -0.01 -0.04 -0.04 6.97 6.92 2dnwA5 GLN 17 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 2dnwA5 ASP 18 H 0.07 0.35 -0.13 -0.55 8.40 8.14 2dnwA5 ASP 18 HA 0.07 -0.01 0.30 -0.75 4.63 4.23 2dnwA5 ASP 18 HB2 0.03 0.26 0.20 -0.04 2.71 3.16 2dnwA5 ASP 18 HB3 0.00 0.08 -0.00 -0.04 2.70 2.73 2dnwA5 ARG 19 H 0.09 0.34 -0.59 -0.55 8.46 7.75 2dnwA5 ARG 19 HA 0.08 -0.02 0.39 -0.75 4.34 4.04 2dnwA5 ARG 19 HB2 0.13 0.17 0.27 -0.04 1.90 2.43 2dnwA5 ARG 19 HB3 -0.20 -0.07 -0.02 -0.04 1.80 1.47 2dnwA5 ARG 19 HG2 -0.02 0.04 0.15 -0.04 1.67 1.79 2dnwA5 ARG 19 HG3 -0.07 -0.01 0.06 -0.04 1.67 1.61 2dnwA5 ARG 19 HD2 -0.11 -0.01 0.03 -0.04 3.22 3.09 2dnwA5 ARG 19 HD3 -0.11 -0.10 0.02 -0.04 3.22 3.00 2dnwA5 VAL 20 H 0.18 0.81 0.09 -0.55 8.24 8.76 2dnwA5 VAL 20 HA 0.13 -0.02 0.35 -0.75 4.13 3.84 2dnwA5 VAL 20 HB 0.14 0.13 0.23 -0.04 2.12 2.59 2dnwA5 VAL 20 HG13 0.13 -0.03 -0.14 -0.04 0.97 0.88 2dnwA5 VAL 20 HG23 0.26 0.01 -0.02 -0.04 0.95 1.16 2dnwA5 LEU 21 H 0.11 0.59 -0.23 -0.55 8.37 8.30 2dnwA5 LEU 21 HA 0.09 -0.00 0.45 -0.75 4.35 4.14 2dnwA5 LEU 21 HB2 0.10 0.08 0.03 -0.04 1.64 1.81 2dnwA5 LEU 21 HB3 0.07 -0.03 -0.01 -0.04 1.64 1.62 2dnwA5 LEU 21 HG 0.08 0.18 -0.20 -0.04 1.64 1.67 2dnwA5 LEU 21 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2dnwA5 LEU 21 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.81 2dnwA5 TYR 22 H 0.20 1.05 0.17 -0.55 8.29 9.16 2dnwA5 TYR 22 HA 0.02 -0.04 0.36 -0.75 4.56 4.14 2dnwA5 TYR 22 HB2 0.01 0.06 0.10 -0.04 3.06 3.18 2dnwA5 TYR 22 HB3 -0.01 0.05 0.27 -0.04 2.98 3.24 2dnwA5 TYR 22 HD2 -0.02 -0.00 -0.03 -0.04 7.15 7.06 2dnwA5 TYR 22 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.76 2dnwA5 VAL 23 H 0.12 1.01 -0.09 -0.55 8.24 8.73 2dnwA5 VAL 23 HA -0.12 -0.01 0.38 -0.75 4.13 3.64 2dnwA5 VAL 23 HB 0.01 0.12 0.05 -0.04 2.12 2.26 2dnwA5 VAL 23 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 2dnwA5 VAL 23 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.87 2dnwA5 LEU 24 H 0.04 0.41 -0.24 -0.55 8.37 8.03 2dnwA5 LEU 24 HA 0.00 -0.05 0.43 -0.75 4.35 3.97 2dnwA5 LEU 24 HB2 0.09 0.09 0.25 -0.04 1.64 2.02 2dnwA5 LEU 24 HB3 0.12 -0.09 0.01 -0.04 1.64 1.64 2dnwA5 LEU 24 HG 0.07 0.20 0.13 -0.04 1.64 1.99 2dnwA5 LEU 24 HD13 0.25 -0.07 -0.09 -0.04 0.93 0.97 2dnwA5 LEU 24 HD23 -0.01 -0.04 -0.01 -0.04 0.89 0.79 2dnwA5 LYS 25 H 0.01 0.89 -0.07 -0.55 8.42 8.69 2dnwA5 LYS 25 HA 0.03 0.05 0.26 -0.75 4.32 3.91 2dnwA5 LYS 25 HB2 -0.04 0.10 0.12 -0.04 1.87 2.01 2dnwA5 LYS 25 HB3 -0.03 -0.05 -0.06 -0.04 1.79 1.60 2dnwA5 LYS 25 HG2 0.03 -0.04 -0.07 -0.04 1.46 1.35 2dnwA5 LYS 25 HG3 0.05 -0.00 -0.13 -0.04 1.46 1.34 2dnwA5 LYS 25 HD2 0.06 0.02 -0.07 -0.04 1.69 1.66 2dnwA5 LYS 25 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 2dnwA5 LYS 25 HE2 0.05 -0.02 -0.07 -0.04 2.99 2.91 2dnwA5 LYS 25 HE3 0.05 -0.01 -0.11 -0.04 2.99 2.89 2dnwA5 LEU 26 H -0.15 0.60 -0.17 -0.55 8.37 8.10 2dnwA5 LEU 26 HA -0.12 -0.06 0.30 -0.75 4.35 3.71 2dnwA5 LEU 26 HB2 -0.09 0.31 0.15 -0.04 1.64 1.96 2dnwA5 LEU 26 HB3 -0.09 -0.12 0.07 -0.04 1.64 1.46 2dnwA5 LEU 26 HG -0.58 0.24 0.01 -0.04 1.64 1.28 2dnwA5 LEU 26 HD13 -0.20 -0.03 -0.00 -0.04 0.93 0.65 2dnwA5 LEU 26 HD23 -0.34 -0.03 0.01 -0.04 0.89 0.49 2dnwA5 TYR 27 H 0.12 0.41 -0.96 -0.55 8.29 7.31 2dnwA5 TYR 27 HA -0.04 -0.04 0.68 -0.75 4.56 4.41 2dnwA5 TYR 27 HB2 -0.03 0.09 0.16 -0.04 3.06 3.23 2dnwA5 TYR 27 HB3 -0.01 -0.01 0.27 -0.04 2.98 3.19 2dnwA5 TYR 27 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.05 2dnwA5 TYR 27 HE2 -0.02 -0.03 -0.00 -0.04 6.85 6.76 2dnwA5 ASP 28 H -0.15 0.19 0.22 -0.55 8.40 8.11 2dnwA5 ASP 28 HA -0.03 0.15 0.33 -0.75 4.63 4.32 2dnwA5 ASP 28 HB2 -0.15 -0.09 0.19 -0.04 2.71 2.62 2dnwA5 ASP 28 HB3 -0.07 -0.01 -0.06 -0.04 2.70 2.52 2dnwA5 LYS 29 H -0.23 -0.01 -0.21 -0.55 8.42 7.41 2dnwA5 LYS 29 HA 0.01 -0.00 0.29 -0.75 4.32 3.86 2dnwA5 LYS 29 HB2 -0.14 -0.05 0.04 -0.04 1.87 1.68 2dnwA5 LYS 29 HB3 0.25 -0.01 -0.07 -0.04 1.79 1.92 2dnwA5 LYS 29 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 2dnwA5 LYS 29 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.35 2dnwA5 LYS 29 HD2 0.12 -0.00 -0.01 -0.04 1.69 1.76 2dnwA5 LYS 29 HD3 0.04 0.05 0.02 -0.04 1.68 1.75 2dnwA5 LYS 29 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 2dnwA5 LYS 29 HE3 0.08 -0.08 0.02 -0.04 2.99 2.97 2dnwA5 ILE 30 H 0.23 0.50 -0.46 -0.55 8.25 7.97 2dnwA5 ILE 30 HA 0.12 -0.05 0.72 -0.75 4.18 4.23 2dnwA5 ILE 30 HB 0.19 0.39 0.16 -0.04 1.89 2.59 2dnwA5 ILE 30 HG12 0.19 -0.09 -0.01 -0.04 1.49 1.54 2dnwA5 ILE 30 HG13 0.23 -0.11 -0.15 -0.04 1.21 1.14 2dnwA5 ILE 30 HG23 0.11 -0.07 -0.23 -0.04 0.93 0.70 2dnwA5 ILE 30 HD13 -0.07 -0.02 0.04 -0.04 0.88 0.79 2dnwA5 ASP 31 H 0.06 0.06 0.19 -0.55 8.40 8.16 2dnwA5 ASP 31 HA 0.03 0.35 0.90 -0.75 4.63 5.17 2dnwA5 ASP 31 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 2dnwA5 ASP 31 HB3 0.02 -0.21 -0.03 -0.04 2.70 2.44 2dnwA5 PRO 32 HA 0.03 0.09 0.41 -0.51 4.44 4.46 2dnwA5 PRO 32 HB2 0.03 0.04 -0.04 -0.04 2.28 2.26 2dnwA5 PRO 32 HB3 0.03 0.07 0.06 -0.04 2.02 2.14 2dnwA5 PRO 32 HG2 0.02 -0.09 0.15 -0.04 2.03 2.07 2dnwA5 PRO 32 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 2dnwA5 PRO 32 HD2 0.02 0.07 0.27 -0.04 3.68 4.00 2dnwA5 PRO 32 HD3 0.02 0.38 0.23 -0.04 3.65 4.24 2dnwA5 GLU 33 H 0.02 0.15 0.01 -0.55 8.60 8.23 2dnwA5 GLU 33 HA 0.01 0.09 0.33 -0.75 4.29 3.97 2dnwA5 GLU 33 HB2 0.01 -0.03 0.10 -0.04 2.09 2.12 2dnwA5 GLU 33 HB3 0.01 0.04 -0.05 -0.04 1.99 1.95 2dnwA5 GLU 33 HG2 0.01 0.01 0.05 -0.04 2.34 2.37 2dnwA5 GLU 33 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 2dnwA5 LYS 34 H 0.02 -0.10 -0.97 -0.55 8.42 6.82 2dnwA5 LYS 34 HA 0.01 0.16 0.79 -0.75 4.32 4.52 2dnwA5 LYS 34 HB2 0.02 -0.09 0.02 -0.04 1.87 1.79 2dnwA5 LYS 34 HB3 0.01 -0.01 -0.07 -0.04 1.79 1.68 2dnwA5 LYS 34 HG2 0.01 0.06 -0.07 -0.04 1.46 1.42 2dnwA5 LYS 34 HG3 0.01 -0.06 -0.11 -0.04 1.46 1.27 2dnwA5 LYS 34 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 2dnwA5 LYS 34 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 2dnwA5 LYS 34 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2dnwA5 LYS 34 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 2dnwA5 LEU 35 H 0.02 0.70 0.16 -0.55 8.37 8.71 2dnwA5 LEU 35 HA -0.01 -0.08 0.32 -0.75 4.35 3.82 2dnwA5 LEU 35 HB2 0.04 0.23 0.09 -0.04 1.64 1.95 2dnwA5 LEU 35 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 2dnwA5 LEU 35 HG 0.03 -0.03 0.02 -0.04 1.64 1.62 2dnwA5 LEU 35 HD13 0.09 0.01 -0.11 -0.04 0.93 0.88 2dnwA5 LEU 35 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.64 2dnwA5 SER 36 H -0.06 0.15 0.11 -0.55 8.46 8.11 2dnwA5 SER 36 HA -0.01 0.10 0.50 -0.75 4.49 4.33 2dnwA5 SER 36 HB2 -0.03 0.15 -0.25 -0.04 3.95 3.78 2dnwA5 SER 36 HB3 -0.03 -0.21 -0.24 -0.04 3.93 3.41 2dnwA5 VAL 37 H -0.00 0.25 0.10 -0.55 8.24 8.03 2dnwA5 VAL 37 HA -0.00 -0.01 0.37 -0.75 4.13 3.73 2dnwA5 VAL 37 HB 0.01 0.05 0.12 -0.04 2.12 2.26 2dnwA5 VAL 37 HG13 -0.00 0.03 -0.02 -0.04 0.97 0.94 2dnwA5 VAL 37 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 2dnwA5 ASN 38 H -0.03 0.06 -0.78 -0.55 8.53 7.22 2dnwA5 ASN 38 HA -0.05 0.13 0.97 -0.75 4.76 5.06 2dnwA5 ASN 38 HB2 -0.02 -0.05 -0.03 -0.04 2.88 2.74 2dnwA5 ASN 38 HB3 -0.02 0.05 0.17 -0.04 2.79 2.95 2dnwA5 ASN 38 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.97 2dnwA5 ASN 38 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.71 2dnwA5 SER 39 H -0.15 0.36 -0.06 -0.55 8.46 8.05 2dnwA5 SER 39 HA -0.07 0.14 0.97 -0.75 4.49 4.78 2dnwA5 SER 39 HB2 -0.10 -0.01 0.14 -0.04 3.95 3.94 2dnwA5 SER 39 HB3 -0.14 -0.02 0.00 -0.04 3.93 3.73 2dnwA5 HIS 40 H 0.01 0.15 0.16 -0.55 8.41 8.18 2dnwA5 HIS 40 HA -0.25 0.41 0.67 -0.75 4.63 4.71 2dnwA5 HIS 40 HB2 -0.06 0.16 0.18 -0.04 3.26 3.50 2dnwA5 HIS 40 HB3 -0.05 -0.30 0.21 -0.04 3.20 3.02 2dnwA5 HIS 40 HD2 -0.00 0.07 0.06 -0.04 6.97 7.05 2dnwA5 HIS 40 HE1 0.08 0.12 0.03 -0.04 7.75 7.92 2dnwA5 PHE 41 H -0.17 0.42 0.28 -0.55 8.34 8.31 2dnwA5 PHE 41 HA 0.05 0.19 0.67 -0.75 4.62 4.77 2dnwA5 PHE 41 HB2 -0.04 0.04 0.06 -0.04 3.15 3.18 2dnwA5 PHE 41 HB3 -0.01 0.01 0.12 -0.04 3.06 3.13 2dnwA5 PHE 41 HD2 -0.13 0.01 -0.14 -0.04 7.28 6.98 2dnwA5 PHE 41 HE2 -0.07 -0.05 -0.26 -0.04 7.38 6.95 2dnwA5 PHE 41 HZ -0.04 -0.04 -0.21 -0.04 7.32 6.99 2dnwA5 MET 42 H 0.78 -0.16 -0.25 -0.55 8.47 8.30 2dnwA5 MET 42 HA 0.12 0.09 0.91 -0.75 4.52 4.88 2dnwA5 MET 42 HB2 -0.03 -0.06 0.04 -0.04 2.15 2.06 2dnwA5 MET 42 HB3 0.02 0.11 -0.01 -0.04 2.03 2.11 2dnwA5 MET 42 HG2 0.15 0.31 -0.20 -0.04 2.63 2.85 2dnwA5 MET 42 HG3 0.33 -0.14 -0.40 -0.04 2.56 2.32 2dnwA5 MET 42 HE3 0.06 -0.03 -0.32 -0.04 2.10 1.77 2dnwA5 LYS 43 H -0.43 -0.07 0.09 -0.55 8.42 7.45 2dnwA5 LYS 43 HA -0.14 0.20 0.47 -0.75 4.32 4.10 2dnwA5 LYS 43 HB2 -0.22 0.08 0.10 -0.04 1.87 1.79 2dnwA5 LYS 43 HB3 -0.65 -0.10 0.16 -0.04 1.79 1.17 2dnwA5 LYS 43 HG2 0.02 -0.16 -0.08 -0.04 1.46 1.19 2dnwA5 LYS 43 HG3 -0.05 0.11 -0.27 -0.04 1.46 1.22 2dnwA5 LYS 43 HD2 -0.03 0.05 -0.01 -0.04 1.69 1.66 2dnwA5 LYS 43 HD3 -0.07 0.00 0.02 -0.04 1.68 1.59 2dnwA5 LYS 43 HE2 0.04 0.02 0.00 -0.04 2.99 3.02 2dnwA5 LYS 43 HE3 0.07 -0.14 0.02 -0.04 2.99 2.90 2dnwA5 ASP 44 H 0.06 -0.21 -0.27 -0.55 8.40 7.43 2dnwA5 ASP 44 HA -0.00 0.27 0.85 -0.75 4.63 4.99 2dnwA5 ASP 44 HB2 0.01 -0.32 0.21 -0.04 2.71 2.56 2dnwA5 ASP 44 HB3 -0.02 0.11 0.05 -0.04 2.70 2.80 2dnwA5 LEU 45 H 0.03 0.59 0.07 -0.55 8.37 8.51 2dnwA5 LEU 45 HA 0.04 0.08 0.32 -0.75 4.35 4.03 2dnwA5 LEU 45 HB2 0.13 -0.23 0.09 -0.04 1.64 1.60 2dnwA5 LEU 45 HB3 0.10 0.06 -0.02 -0.04 1.64 1.74 2dnwA5 LEU 45 HG -0.05 0.20 0.03 -0.04 1.64 1.78 2dnwA5 LEU 45 HD13 0.10 -0.00 -0.03 -0.04 0.93 0.95 2dnwA5 LEU 45 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 2dnwA5 GLY 46 H 0.11 -0.15 -0.68 -0.55 8.43 7.17 2dnwA5 GLY 46 HA2 0.05 0.13 0.29 -0.51 4.01 3.97 2dnwA5 GLY 46 HA3 0.04 0.21 0.75 -0.51 4.01 4.50 2dnwA5 LEU 47 H 0.13 0.78 0.46 -0.55 8.37 9.19 2dnwA5 LEU 47 HA 0.08 0.17 0.76 -0.75 4.35 4.60 2dnwA5 LEU 47 HB2 0.11 0.08 0.13 -0.04 1.64 1.92 2dnwA5 LEU 47 HB3 0.07 -0.18 0.15 -0.04 1.64 1.64 2dnwA5 LEU 47 HG 0.13 -0.06 -0.17 -0.04 1.64 1.50 2dnwA5 LEU 47 HD13 0.16 -0.01 -0.00 -0.04 0.93 1.03 2dnwA5 LEU 47 HD23 0.15 0.03 -0.11 -0.04 0.89 0.92 2dnwA5 ASP 48 H 0.05 0.07 0.16 -0.55 8.40 8.14 2dnwA5 ASP 48 HA 0.04 0.32 0.85 -0.75 4.63 5.09 2dnwA5 ASP 48 HB2 0.03 -0.10 0.05 -0.04 2.71 2.66 2dnwA5 ASP 48 HB3 0.02 -0.09 0.19 -0.04 2.70 2.77 2dnwA5 SER 49 H 0.02 0.24 0.18 -0.55 8.46 8.35 2dnwA5 SER 49 HA -0.00 0.18 0.46 -0.75 4.49 4.38 2dnwA5 SER 49 HB2 -0.00 0.03 0.05 -0.04 3.95 3.99 2dnwA5 SER 49 HB3 0.00 0.10 0.09 -0.04 3.93 4.08 2dnwA5 LEU 50 H 0.00 0.17 0.02 -0.55 8.37 8.02 2dnwA5 LEU 50 HA -0.01 0.09 0.37 -0.75 4.35 4.05 2dnwA5 LEU 50 HB2 0.02 -0.02 0.07 -0.04 1.64 1.67 2dnwA5 LEU 50 HB3 0.02 0.08 0.04 -0.04 1.64 1.74 2dnwA5 LEU 50 HG 0.00 -0.06 0.07 -0.04 1.64 1.62 2dnwA5 LEU 50 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 2dnwA5 LEU 50 HD23 0.00 0.02 0.04 -0.04 0.89 0.91 2dnwA5 ASP 51 H -0.01 0.06 -0.97 -0.55 8.40 6.93 2dnwA5 ASP 51 HA -0.01 0.15 0.65 -0.75 4.63 4.66 2dnwA5 ASP 51 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 2dnwA5 ASP 51 HB3 -0.07 0.06 0.01 -0.04 2.70 2.66 2dnwA5 GLN 52 H -0.07 0.28 0.03 -0.55 8.47 8.17 2dnwA5 GLN 52 HA -0.31 0.07 0.59 -0.75 4.36 3.96 2dnwA5 GLN 52 HB2 -0.06 0.02 0.07 -0.04 2.15 2.15 2dnwA5 GLN 52 HB3 -0.06 0.00 0.16 -0.04 2.02 2.07 2dnwA5 GLN 52 HG2 -0.27 -0.08 0.10 -0.04 2.40 2.11 2dnwA5 GLN 52 HG3 -0.05 0.01 0.05 -0.04 2.39 2.36 2dnwA5 GLN 52 HE21 -0.12 0.21 0.20 -0.04 6.97 7.23 2dnwA5 GLN 52 HE22 -0.10 -0.03 0.16 -0.04 7.69 7.69 2dnwA5 VAL 53 H -0.08 0.57 -0.05 -0.55 8.24 8.13 2dnwA5 VAL 53 HA -0.08 0.08 0.48 -0.75 4.13 3.85 2dnwA5 VAL 53 HB -0.04 -0.00 0.01 -0.04 2.12 2.05 2dnwA5 VAL 53 HG13 -0.03 0.00 -0.00 -0.04 0.97 0.90 2dnwA5 VAL 53 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 2dnwA5 GLU 54 H -0.09 0.25 -0.30 -0.55 8.60 7.91 2dnwA5 GLU 54 HA -0.05 0.06 0.39 -0.75 4.29 3.94 2dnwA5 GLU 54 HB2 -0.05 0.12 0.21 -0.04 2.09 2.33 2dnwA5 GLU 54 HB3 -0.05 0.04 -0.04 -0.04 1.99 1.90 2dnwA5 GLU 54 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 2dnwA5 GLU 54 HG3 0.03 0.04 0.06 -0.04 2.34 2.44 2dnwA5 ILE 55 H -0.29 0.45 -0.20 -0.55 8.25 7.65 2dnwA5 ILE 55 HA -0.28 0.07 0.32 -0.75 4.18 3.53 2dnwA5 ILE 55 HB -0.46 0.06 0.17 -0.04 1.89 1.62 2dnwA5 ILE 55 HG12 -0.50 -0.00 0.05 -0.04 1.49 1.00 2dnwA5 ILE 55 HG13 -0.75 -0.03 0.11 -0.04 1.21 0.50 2dnwA5 ILE 55 HG23 -0.48 -0.02 -0.13 -0.04 0.93 0.26 2dnwA5 ILE 55 HD13 -0.53 -0.06 -0.01 -0.04 0.88 0.24 2dnwA5 ILE 56 H -0.21 0.45 -0.28 -0.55 8.25 7.66 2dnwA5 ILE 56 HA -0.11 -0.01 0.36 -0.75 4.18 3.67 2dnwA5 ILE 56 HB -0.11 0.12 0.16 -0.04 1.89 2.02 2dnwA5 ILE 56 HG12 -0.21 0.06 0.14 -0.04 1.49 1.43 2dnwA5 ILE 56 HG13 -0.13 0.03 0.11 -0.04 1.21 1.17 2dnwA5 ILE 56 HG23 -0.11 -0.03 -0.06 -0.04 0.93 0.69 2dnwA5 ILE 56 HD13 -0.13 -0.04 0.02 -0.04 0.88 0.69 2dnwA5 MET 57 H -0.08 0.56 -0.15 -0.55 8.47 8.25 2dnwA5 MET 57 HA -0.02 -0.05 0.35 -0.75 4.52 4.05 2dnwA5 MET 57 HB2 -0.04 0.19 0.19 -0.04 2.15 2.45 2dnwA5 MET 57 HB3 -0.02 -0.06 0.04 -0.04 2.03 1.95 2dnwA5 MET 57 HG2 -0.04 -0.03 0.12 -0.04 2.63 2.64 2dnwA5 MET 57 HG3 -0.03 -0.03 -0.03 -0.04 2.56 2.42 2dnwA5 MET 57 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.03 2dnwA5 ALA 58 H -0.07 0.56 -0.51 -0.55 8.40 7.84 2dnwA5 ALA 58 HA -0.03 -0.00 0.45 -0.75 4.34 4.01 2dnwA5 ALA 58 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 2dnwA5 MET 59 H -0.01 0.55 -0.01 -0.55 8.47 8.45 2dnwA5 MET 59 HA 0.00 0.04 0.47 -0.75 4.52 4.28 2dnwA5 MET 59 HB2 0.09 0.10 0.09 -0.04 2.15 2.38 2dnwA5 MET 59 HB3 0.34 -0.08 0.01 -0.04 2.03 2.27 2dnwA5 MET 59 HG2 -0.01 0.25 0.08 -0.04 2.63 2.90 2dnwA5 MET 59 HG3 0.06 -0.09 -0.00 -0.04 2.56 2.49 2dnwA5 MET 59 HE3 0.03 0.00 0.03 -0.04 2.10 2.12 2dnwA5 GLU 60 H 0.04 0.45 -0.25 -0.55 8.60 8.30 2dnwA5 GLU 60 HA 0.21 -0.04 0.40 -0.75 4.29 4.11 2dnwA5 GLU 60 HB2 0.03 0.17 0.15 -0.04 2.09 2.39 2dnwA5 GLU 60 HB3 0.06 0.18 0.07 -0.04 1.99 2.26 2dnwA5 GLU 60 HG2 0.08 -0.17 -0.17 -0.04 2.34 2.04 2dnwA5 GLU 60 HG3 0.02 0.09 -0.11 -0.04 2.34 2.29 2dnwA5 ASP 61 H 0.01 0.32 -0.43 -0.55 8.40 7.75 2dnwA5 ASP 61 HA -0.02 0.16 0.82 -0.75 4.63 4.85 2dnwA5 ASP 61 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 2dnwA5 ASP 61 HB3 -0.03 0.07 0.14 -0.04 2.70 2.84 2dnwA5 GLU 62 H -0.08 0.74 0.20 -0.55 8.60 8.91 2dnwA5 GLU 62 HA -0.14 0.03 0.34 -0.75 4.29 3.76 2dnwA5 GLU 62 HB2 -0.16 0.08 0.14 -0.04 2.09 2.11 2dnwA5 GLU 62 HB3 -0.47 -0.05 0.06 -0.04 1.99 1.50 2dnwA5 GLU 62 HG2 -0.19 0.01 0.10 -0.04 2.34 2.21 2dnwA5 GLU 62 HG3 -0.17 -0.04 -0.00 -0.04 2.34 2.08 2dnwA5 PHE 63 H -0.02 0.06 -0.70 -0.55 8.34 7.13 2dnwA5 PHE 63 HA -0.14 0.17 0.85 -0.75 4.62 4.75 2dnwA5 PHE 63 HB2 0.05 0.21 -0.00 -0.04 3.15 3.36 2dnwA5 PHE 63 HB3 -0.44 -0.03 -0.13 -0.04 3.06 2.42 2dnwA5 PHE 63 HD2 0.10 0.09 -0.03 -0.04 7.28 7.40 2dnwA5 PHE 63 HE2 0.08 -0.05 -0.09 -0.04 7.38 7.29 2dnwA5 PHE 63 HZ 0.08 -0.02 0.06 -0.04 7.32 7.41 2dnwA5 GLY 64 H -0.04 -0.14 -0.58 -0.55 8.43 7.12 2dnwA5 GLY 64 HA2 -0.06 0.11 0.52 -0.51 4.01 4.07 2dnwA5 GLY 64 HA3 -0.16 0.03 0.58 -0.51 4.01 3.95 2dnwA5 PHE 65 H 0.11 0.38 0.33 -0.55 8.34 8.61 2dnwA5 PHE 65 HA 0.08 0.25 0.87 -0.75 4.62 5.07 2dnwA5 PHE 65 HB2 0.12 -0.06 -0.06 -0.04 3.15 3.11 2dnwA5 PHE 65 HB3 0.15 -0.15 0.01 -0.04 3.06 3.03 2dnwA5 PHE 65 HD2 0.11 -0.02 -0.08 -0.04 7.28 7.25 2dnwA5 PHE 65 HE2 -0.14 -0.03 -0.09 -0.04 7.38 7.08 2dnwA5 PHE 65 HZ -0.04 -0.00 -0.13 -0.04 7.32 7.10 2dnwA5 GLU 66 H 0.27 0.20 0.00 -0.55 8.60 8.53 2dnwA5 GLU 66 HA 0.09 0.21 0.91 -0.75 4.29 4.74 2dnwA5 GLU 66 HB2 0.10 0.00 0.13 -0.04 2.09 2.29 2dnwA5 GLU 66 HB3 0.06 -0.04 0.04 -0.04 1.99 2.01 2dnwA5 GLU 66 HG2 0.09 0.25 -0.43 -0.04 2.34 2.21 2dnwA5 GLU 66 HG3 0.09 0.02 -0.15 -0.04 2.34 2.25 2dnwA5 ILE 67 H 0.03 0.21 -0.06 -0.55 8.25 7.88 2dnwA5 ILE 67 HA -0.02 0.20 0.82 -0.75 4.18 4.43 2dnwA5 ILE 67 HB -0.14 -0.01 0.06 -0.04 1.89 1.77 2dnwA5 ILE 67 HG12 -1.18 0.06 -0.10 -0.04 1.49 0.24 2dnwA5 ILE 67 HG13 -0.09 -0.11 -0.23 -0.04 1.21 0.74 2dnwA5 ILE 67 HG23 -0.33 0.02 -0.09 -0.04 0.93 0.50 2dnwA5 ILE 67 HD13 -0.30 0.01 -0.14 -0.04 0.88 0.41 2dnwA5 PRO 68 HA -0.00 0.16 0.43 -0.51 4.44 4.51 2dnwA5 PRO 68 HB2 0.01 -0.18 0.09 -0.04 2.28 2.15 2dnwA5 PRO 68 HB3 0.01 0.14 0.12 -0.04 2.02 2.25 2dnwA5 PRO 68 HG2 0.02 -0.10 0.06 -0.04 2.03 1.97 2dnwA5 PRO 68 HG3 0.04 0.09 0.10 -0.04 2.03 2.21 2dnwA5 PRO 68 HD2 0.03 0.08 0.29 -0.04 3.68 4.04 2dnwA5 PRO 68 HD3 0.05 0.43 0.29 -0.04 3.65 4.38 2dnwA5 ASP 69 H -0.01 0.23 0.18 -0.55 8.40 8.26 2dnwA5 ASP 69 HA -0.03 0.12 0.40 -0.75 4.63 4.37 2dnwA5 ASP 69 HB2 -0.01 0.00 0.15 -0.04 2.71 2.81 2dnwA5 ASP 69 HB3 -0.01 0.06 -0.05 -0.04 2.70 2.66 2dnwA5 ILE 70 H -0.00 0.05 -0.29 -0.55 8.25 7.46 2dnwA5 ILE 70 HA 0.00 0.13 0.38 -0.75 4.18 3.94 2dnwA5 ILE 70 HB 0.01 0.08 0.06 -0.04 1.89 2.00 2dnwA5 ILE 70 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.41 2dnwA5 ILE 70 HG13 0.01 -0.00 -0.22 -0.04 1.21 0.96 2dnwA5 ILE 70 HG23 0.00 -0.00 0.01 -0.04 0.93 0.90 2dnwA5 ILE 70 HD13 0.02 0.03 -0.09 -0.04 0.88 0.79 2dnwA5 ASP 71 H -0.01 0.28 -0.54 -0.55 8.40 7.59 2dnwA5 ASP 71 HA 0.01 0.21 0.73 -0.75 4.63 4.82 2dnwA5 ASP 71 HB2 -0.03 0.05 0.11 -0.04 2.71 2.80 2dnwA5 ASP 71 HB3 -0.12 0.02 -0.10 -0.04 2.70 2.46 2dnwA5 ALA 72 H -0.06 0.63 0.08 -0.55 8.40 8.50 2dnwA5 ALA 72 HA -0.10 0.02 0.33 -0.75 4.34 3.85 2dnwA5 ALA 72 HB3 -0.07 0.04 0.02 -0.04 1.41 1.35 2dnwA5 GLU 73 H -0.02 0.37 -0.54 -0.55 8.60 7.85 2dnwA5 GLU 73 HA -0.01 0.03 0.37 -0.75 4.29 3.93 2dnwA5 GLU 73 HB2 0.00 -0.07 0.01 -0.04 2.09 1.99 2dnwA5 GLU 73 HB3 -0.01 0.04 0.08 -0.04 1.99 2.06 2dnwA5 GLU 73 HG2 -0.00 -0.08 -0.33 -0.04 2.34 1.89 2dnwA5 GLU 73 HG3 0.01 0.01 -0.24 -0.04 2.34 2.08 2dnwA5 LYS 74 H -0.01 0.27 -0.36 -0.55 8.42 7.78 2dnwA5 LYS 74 HA 0.02 0.04 0.49 -0.75 4.32 4.11 2dnwA5 LYS 74 HB2 0.02 -0.07 0.13 -0.04 1.87 1.90 2dnwA5 LYS 74 HB3 0.01 0.11 0.17 -0.04 1.79 2.04 2dnwA5 LYS 74 HG2 0.03 -0.08 0.07 -0.04 1.46 1.44 2dnwA5 LYS 74 HG3 0.01 0.21 -0.20 -0.04 1.46 1.43 2dnwA5 LYS 74 HD2 0.03 -0.08 -0.20 -0.04 1.69 1.40 2dnwA5 LYS 74 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2dnwA5 LYS 74 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 2dnwA5 LYS 74 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.95 2dnwA5 LEU 75 H -0.02 0.31 -0.64 -0.55 8.37 7.47 2dnwA5 LEU 75 HA 0.01 -0.00 0.82 -0.75 4.35 4.42 2dnwA5 LEU 75 HB2 -0.07 0.08 0.15 -0.04 1.64 1.75 2dnwA5 LEU 75 HB3 -0.02 -0.08 -0.00 -0.04 1.64 1.49 2dnwA5 LEU 75 HG -0.04 0.12 -0.28 -0.04 1.64 1.40 2dnwA5 LEU 75 HD13 -0.22 -0.03 -0.19 -0.04 0.93 0.45 2dnwA5 LEU 75 HD23 0.02 -0.01 -0.23 -0.04 0.89 0.62 2dnwA5 MET 76 H 0.00 0.12 0.14 -0.55 8.47 8.19 2dnwA5 MET 76 HA 0.05 0.25 0.88 -0.75 4.52 4.94 2dnwA5 MET 76 HB2 -0.18 -0.00 0.03 -0.04 2.15 1.95 2dnwA5 MET 76 HB3 -0.69 -0.17 0.19 -0.04 2.03 1.32 2dnwA5 MET 76 HG2 0.01 0.01 -0.92 -0.04 2.63 1.69 2dnwA5 MET 76 HG3 0.09 -0.00 -0.12 -0.04 2.56 2.48 2dnwA5 MET 76 HE3 0.01 -0.03 -0.07 -0.04 2.10 1.97 2dnwA5 CYS 77 H 0.14 0.24 0.13 -0.55 8.50 8.46 2dnwA5 CYS 77 HA -0.45 0.27 0.62 -0.75 4.58 4.27 2dnwA5 CYS 77 HB2 -0.09 -0.00 0.09 -0.04 2.97 2.93 2dnwA5 CYS 77 HB3 -0.19 0.10 -0.04 -0.04 2.97 2.80 2dnwA5 PRO 78 HA 0.21 0.13 0.47 -0.51 4.44 4.73 2dnwA5 PRO 78 HB2 0.08 -0.00 -0.04 -0.04 2.28 2.28 2dnwA5 PRO 78 HB3 0.16 0.12 0.02 -0.04 2.02 2.28 2dnwA5 PRO 78 HG2 -0.03 0.10 0.28 -0.04 2.03 2.34 2dnwA5 PRO 78 HG3 -0.07 0.09 -0.06 -0.04 2.03 1.96 2dnwA5 PRO 78 HD2 -0.21 0.12 0.26 -0.04 3.68 3.81 2dnwA5 PRO 78 HD3 -0.57 0.25 0.20 -0.04 3.65 3.49 2dnwA5 GLN 79 H 0.01 0.49 0.16 -0.55 8.47 8.58 2dnwA5 GLN 79 HA 0.04 0.01 0.39 -0.75 4.36 4.05 2dnwA5 GLN 79 HB2 0.00 0.33 0.20 -0.04 2.15 2.65 2dnwA5 GLN 79 HB3 0.01 0.01 0.00 -0.04 2.02 1.99 2dnwA5 GLN 79 HG2 0.02 -0.05 0.06 -0.04 2.40 2.39 2dnwA5 GLN 79 HG3 0.01 0.04 -0.02 -0.04 2.39 2.37 2dnwA5 GLN 79 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 2dnwA5 GLN 79 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2dnwA5 GLU 80 H 0.03 0.06 -0.50 -0.55 8.60 7.64 2dnwA5 GLU 80 HA 0.03 0.08 0.33 -0.75 4.29 3.98 2dnwA5 GLU 80 HB2 0.03 -0.07 0.08 -0.04 2.09 2.10 2dnwA5 GLU 80 HB3 0.03 0.06 -0.04 -0.04 1.99 2.01 2dnwA5 GLU 80 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 2dnwA5 GLU 80 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 2dnwA5 ILE 81 H 0.07 0.31 -0.22 -0.55 8.25 7.86 2dnwA5 ILE 81 HA 0.04 0.05 0.41 -0.75 4.18 3.93 2dnwA5 ILE 81 HB 0.11 0.14 0.21 -0.04 1.89 2.30 2dnwA5 ILE 81 HG12 -0.03 -0.01 0.00 -0.04 1.49 1.41 2dnwA5 ILE 81 HG13 0.03 -0.05 0.05 -0.04 1.21 1.21 2dnwA5 ILE 81 HG23 0.11 -0.01 -0.10 -0.04 0.93 0.90 2dnwA5 ILE 81 HD13 0.07 0.02 -0.04 -0.04 0.88 0.88 2dnwA5 VAL 82 H 0.08 0.52 -0.02 -0.55 8.24 8.27 2dnwA5 VAL 82 HA 0.03 -0.01 0.31 -0.75 4.13 3.72 2dnwA5 VAL 82 HB 0.04 0.20 0.15 -0.04 2.12 2.47 2dnwA5 VAL 82 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 2dnwA5 VAL 82 HG23 0.10 0.06 -0.06 -0.04 0.95 1.01 2dnwA5 ASP 83 H 0.03 0.50 -0.42 -0.55 8.40 7.96 2dnwA5 ASP 83 HA -0.01 -0.04 0.34 -0.75 4.63 4.17 2dnwA5 ASP 83 HB2 0.01 0.00 0.11 -0.04 2.71 2.79 2dnwA5 ASP 83 HB3 0.03 0.24 0.12 -0.04 2.70 3.05 2dnwA5 TYR 84 H 0.11 0.41 -0.12 -0.55 8.29 8.14 2dnwA5 TYR 84 HA -0.13 0.02 0.42 -0.75 4.56 4.12 2dnwA5 TYR 84 HB2 -0.07 0.01 0.16 -0.04 3.06 3.11 2dnwA5 TYR 84 HB3 -0.10 0.11 0.12 -0.04 2.98 3.06 2dnwA5 TYR 84 HD2 -0.20 0.03 -0.17 -0.04 7.15 6.76 2dnwA5 TYR 84 HE2 -0.20 -0.03 -0.06 -0.04 6.85 6.52 2dnwA5 ILE 85 H -0.02 0.43 -0.27 -0.55 8.25 7.83 2dnwA5 ILE 85 HA -0.26 0.11 0.57 -0.75 4.18 3.85 2dnwA5 ILE 85 HB -0.26 -0.05 0.15 -0.04 1.89 1.69 2dnwA5 ILE 85 HG12 -0.05 0.22 -0.17 -0.04 1.49 1.45 2dnwA5 ILE 85 HG13 -0.32 -0.06 -0.16 -0.04 1.21 0.64 2dnwA5 ILE 85 HG23 -1.08 0.00 -0.10 -0.04 0.93 -0.29 2dnwA5 ILE 85 HD13 -0.19 0.01 -0.17 -0.04 0.88 0.48 2dnwA5 ALA 86 H -0.08 0.88 0.23 -0.55 8.40 8.89 2dnwA5 ALA 86 HA -0.04 -0.07 0.32 -0.75 4.34 3.80 2dnwA5 ALA 86 HB3 -0.03 0.00 0.07 -0.04 1.41 1.42 2dnwA5 ASP 87 H -0.13 0.37 -0.70 -0.55 8.40 7.39 2dnwA5 ASP 87 HA -0.11 0.04 0.48 -0.75 4.63 4.28 2dnwA5 ASP 87 HB2 -0.16 0.21 0.14 -0.04 2.71 2.86 2dnwA5 ASP 87 HB3 -0.29 0.07 0.05 -0.04 2.70 2.49 2dnwA5 LYS 88 H -0.27 0.34 -0.07 -0.55 8.42 7.87 2dnwA5 LYS 88 HA -0.22 -0.02 0.29 -0.75 4.32 3.62 2dnwA5 LYS 88 HB2 -0.54 0.12 0.31 -0.04 1.87 1.72 2dnwA5 LYS 88 HB3 -0.17 -0.03 -0.03 -0.04 1.79 1.51 2dnwA5 LYS 88 HG2 -0.60 -0.00 0.07 -0.04 1.46 0.88 2dnwA5 LYS 88 HG3 -1.49 -0.09 0.01 -0.04 1.46 -0.15 2dnwA5 LYS 88 HD2 0.08 0.02 0.02 -0.04 1.69 1.78 2dnwA5 LYS 88 HD3 -0.15 0.01 0.07 -0.04 1.68 1.57 2dnwA5 LYS 88 HE2 -0.19 -0.03 0.02 -0.04 2.99 2.75 2dnwA5 LYS 88 HE3 0.02 -0.03 0.01 -0.04 2.99 2.96 2dnwA5 LYS 89 H -0.06 0.44 -0.65 -0.55 8.42 7.60 2dnwA5 LYS 89 HA 0.06 0.04 0.43 -0.75 4.32 4.09 2dnwA5 LYS 89 HB2 -0.00 0.16 0.04 -0.04 1.87 2.03 2dnwA5 LYS 89 HB3 0.03 -0.11 -0.02 -0.04 1.79 1.66 2dnwA5 LYS 89 HG2 0.06 0.05 -0.18 -0.04 1.46 1.35 2dnwA5 LYS 89 HG3 0.02 -0.13 -0.18 -0.04 1.46 1.12 2dnwA5 LYS 89 HD2 0.06 -0.10 -0.08 -0.04 1.69 1.53 2dnwA5 LYS 89 HD3 0.06 0.02 0.01 -0.04 1.68 1.74 2dnwA5 LYS 89 HE2 0.12 -0.00 -0.11 -0.04 2.99 2.96 2dnwA5 LYS 89 HE3 0.09 -0.01 -0.06 -0.04 2.99 2.98 2dnwA5 ASP 90 H -0.05 0.45 -0.23 -0.55 8.40 8.03 2dnwA5 ASP 90 HA 0.09 0.08 1.03 -0.75 4.63 5.08 2dnwA5 ASP 90 HB2 -0.05 0.05 0.28 -0.04 2.71 2.94 2dnwA5 ASP 90 HB3 0.01 -0.11 0.09 -0.04 2.70 2.66 2dnwA5 VAL 91 H -0.01 0.16 -0.03 -0.55 8.24 7.81 2dnwA5 VAL 91 HA -0.25 0.09 0.67 -0.75 4.13 3.89 2dnwA5 VAL 91 HB -0.13 0.23 -0.30 -0.04 2.12 1.88 2dnwA5 VAL 91 HG13 -0.04 0.04 -0.08 -0.04 0.97 0.85 2dnwA5 VAL 91 HG23 -0.12 -0.01 0.07 -0.04 0.95 0.85 2dnwA5 TYR 92 H -0.36 0.15 0.04 -0.55 8.29 7.56 2dnwA5 TYR 92 HA -0.01 0.15 0.45 -0.75 4.56 4.39 2dnwA5 TYR 92 HB2 -0.01 0.03 0.12 -0.04 3.06 3.16 2dnwA5 TYR 92 HB3 -0.01 0.02 0.11 -0.04 2.98 3.06 2dnwA5 TYR 92 HD2 -0.01 0.04 -0.16 -0.04 7.15 6.98 2dnwA5 TYR 92 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2dnwA5 GLU 93 H -0.37 -0.00 -0.59 -0.55 8.60 7.09 2dnwA5 GLU 93 HA 0.01 0.08 0.46 -0.75 4.29 4.08 2dnwA5 GLU 93 HB2 -0.26 -0.00 0.04 -0.04 2.09 1.83 2dnwA5 GLU 93 HB3 -0.11 0.05 -0.08 -0.04 1.99 1.81 2dnwA5 GLU 93 HG2 -0.09 -0.01 -0.03 -0.04 2.34 2.16 2dnwA5 GLU 93 HG3 -0.27 -0.00 -0.02 -0.04 2.34 2.01 2dnwA5 SER 94 H -0.09 0.26 -0.11 -0.55 8.46 7.97 2dnwA5 SER 94 HA -0.01 0.03 0.37 -0.75 4.49 4.12 2dnwA5 SER 94 HB2 -0.04 -0.07 -0.43 -0.04 3.95 3.37 2dnwA5 SER 94 HB3 -0.04 0.10 -0.11 -0.04 3.93 3.84 2dnwA5 GLY 95 H -0.01 0.05 0.09 -0.55 8.43 8.01 2dnwA5 GLY 95 HA2 -0.03 0.10 0.39 -0.51 4.01 3.97 2dnwA5 GLY 95 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 2dnwA5 PRO 96 HA -0.06 0.06 0.45 -0.51 4.44 4.38 2dnwA5 PRO 96 HB2 -0.04 0.16 -0.12 -0.04 2.28 2.23 2dnwA5 PRO 96 HB3 -0.09 0.02 0.08 -0.04 2.02 1.99 2dnwA5 PRO 96 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.03 2dnwA5 PRO 96 HG3 -0.04 0.04 0.08 -0.04 2.03 2.06 2dnwA5 PRO 96 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 2dnwA5 PRO 96 HD3 -0.04 0.18 0.21 -0.04 3.65 3.95 2dnwA5 SER 97 H -0.04 0.22 0.13 -0.55 8.46 8.23 2dnwA5 SER 97 HA -0.01 0.13 0.95 -0.75 4.49 4.80 2dnwA5 SER 97 HB2 -0.01 -0.06 0.01 -0.04 3.95 3.84 2dnwA5 SER 97 HB3 -0.02 0.07 -0.11 -0.04 3.93 3.83 2dnwA5 SER 98 H -0.01 0.09 0.06 -0.55 8.46 8.06 2dnwA5 SER 98 HA -0.00 -0.07 0.38 -0.75 4.49 4.05 2dnwA5 SER 98 HB2 -0.01 -0.01 -0.35 -0.04 3.95 3.54 2dnwA5 SER 98 HB3 -0.00 0.04 0.22 -0.04 3.93 4.14 2dnwA5 GLY 99 H 0.01 0.03 -0.02 -0.55 8.43 7.90 2dnwA5 GLY 99 HA2 0.02 0.03 0.18 -0.51 4.01 3.73 2dnwA5 GLY 99 HA3 0.02 0.13 0.31 -0.51 4.01 3.96