============================================================================= 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. HIS 48 0.900 -1.899 -0.667 13.593 -99.200 -91.000 TYR 51 0.840 6.233 4.175 12.915 -99.200 -91.000 TRP 63 1.040 -4.252 9.996 3.520 -99.200 -91.000 TRP6 63 1.020 -6.332 10.607 2.588 -99.200 -91.000 HIS 81 0.900 3.584 -7.518 10.057 -99.200 -91.000 TYR 100 0.840 -8.921 -0.957 -5.077 -99.200 -91.000 HIS 105 0.900 -18.648 -1.241 2.989 -99.200 -91.000 TYR 106 0.840 -14.752 6.999 0.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm8A9 GLY 1 HA2 0.00 -0.03 0.18 -0.51 4.01 3.65 2dm8A9 GLY 1 HA3 0.00 -0.06 0.17 -0.51 4.01 3.61 2dm8A9 SER 2 H 0.00 0.13 0.06 -0.55 8.46 8.11 2dm8A9 SER 2 HA 0.00 0.09 0.72 -0.75 4.49 4.55 2dm8A9 SER 2 HB2 0.00 -0.01 0.05 -0.04 3.95 3.94 2dm8A9 SER 2 HB3 0.00 0.00 0.13 -0.04 3.93 4.03 2dm8A9 SER 3 H 0.00 0.19 0.13 -0.55 8.46 8.23 2dm8A9 SER 3 HA 0.00 0.15 0.74 -0.75 4.49 4.62 2dm8A9 SER 3 HB2 -0.00 0.05 0.02 -0.04 3.95 3.99 2dm8A9 SER 3 HB3 -0.00 -0.04 0.20 -0.04 3.93 4.05 2dm8A9 GLY 4 H 0.00 0.28 0.14 -0.55 8.43 8.31 2dm8A9 GLY 4 HA2 0.00 0.18 0.90 -0.51 4.01 4.58 2dm8A9 GLY 4 HA3 0.00 0.04 0.22 -0.51 4.01 3.76 2dm8A9 SER 5 H 0.00 0.13 0.13 -0.55 8.46 8.18 2dm8A9 SER 5 HA -0.00 0.12 0.68 -0.75 4.49 4.53 2dm8A9 SER 5 HB2 0.00 -0.00 0.17 -0.04 3.95 4.08 2dm8A9 SER 5 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 2dm8A9 SER 6 H -0.00 0.20 0.06 -0.55 8.46 8.18 2dm8A9 SER 6 HA 0.00 0.18 0.90 -0.75 4.49 4.82 2dm8A9 SER 6 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2dm8A9 SER 6 HB3 0.00 0.08 0.05 -0.04 3.93 4.01 2dm8A9 GLY 7 H 0.00 0.15 -0.04 -0.55 8.43 7.99 2dm8A9 GLY 7 HA2 -0.00 0.10 0.38 -0.51 4.01 3.98 2dm8A9 GLY 7 HA3 0.00 -0.04 0.33 -0.51 4.01 3.79 2dm8A9 PRO 8 HA -0.01 0.22 0.46 -0.51 4.44 4.59 2dm8A9 PRO 8 HB2 -0.01 -0.04 -0.11 -0.04 2.28 2.07 2dm8A9 PRO 8 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2dm8A9 PRO 8 HG2 -0.01 -0.01 -0.04 -0.04 2.03 1.93 2dm8A9 PRO 8 HG3 -0.01 0.03 -0.02 -0.04 2.03 1.99 2dm8A9 PRO 8 HD2 -0.00 0.03 0.20 -0.04 3.68 3.86 2dm8A9 PRO 8 HD3 -0.00 0.18 0.18 -0.04 3.65 3.96 2dm8A9 ALA 9 H -0.00 -0.09 -0.58 -0.55 8.40 7.19 2dm8A9 ALA 9 HA 0.00 0.18 0.85 -0.75 4.34 4.61 2dm8A9 ALA 9 HB3 0.00 -0.01 0.07 -0.04 1.41 1.44 2dm8A9 THR 10 H 0.00 -0.01 -0.16 -0.55 8.28 7.57 2dm8A9 THR 10 HA 0.01 0.21 0.73 -0.75 4.39 4.58 2dm8A9 THR 10 HB 0.01 -0.03 0.05 -0.04 4.32 4.30 2dm8A9 THR 10 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 2dm8A9 CYS 11 H 0.01 0.27 -0.70 -0.55 8.50 7.53 2dm8A9 CYS 11 HA 0.01 0.11 0.71 -0.75 4.58 4.65 2dm8A9 CYS 11 HB2 -0.00 -0.02 0.04 -0.04 2.97 2.94 2dm8A9 CYS 11 HB3 0.00 0.04 -0.27 -0.04 2.97 2.69 2dm8A9 PRO 12 HA 0.01 0.10 0.39 -0.51 4.44 4.43 2dm8A9 PRO 12 HB2 0.02 0.04 -0.05 -0.04 2.28 2.24 2dm8A9 PRO 12 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 2dm8A9 PRO 12 HG2 0.01 0.02 -0.05 -0.04 2.03 1.96 2dm8A9 PRO 12 HG3 0.02 0.02 0.02 -0.04 2.03 2.06 2dm8A9 PRO 12 HD2 0.01 0.10 0.19 -0.04 3.68 3.93 2dm8A9 PRO 12 HD3 0.02 0.14 0.11 -0.04 3.65 3.88 2dm8A9 ILE 13 H -0.07 0.13 0.10 -0.55 8.25 7.86 2dm8A9 ILE 13 HA -0.08 0.17 0.79 -0.75 4.18 4.30 2dm8A9 ILE 13 HB -0.32 -0.03 0.16 -0.04 1.89 1.66 2dm8A9 ILE 13 HG12 -0.16 0.03 -0.06 -0.04 1.49 1.26 2dm8A9 ILE 13 HG13 -0.18 -0.02 -0.02 -0.04 1.21 0.95 2dm8A9 ILE 13 HG23 -0.20 0.01 -0.21 -0.04 0.93 0.50 2dm8A9 ILE 13 HD13 -0.45 -0.02 0.06 -0.04 0.88 0.43 2dm8A9 VAL 14 H -0.03 0.23 0.09 -0.55 8.24 7.97 2dm8A9 VAL 14 HA -0.01 0.11 0.59 -0.75 4.13 4.08 2dm8A9 VAL 14 HB -0.00 -0.02 0.03 -0.04 2.12 2.10 2dm8A9 VAL 14 HG13 0.00 0.02 0.08 -0.04 0.97 1.03 2dm8A9 VAL 14 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 2dm8A9 PRO 15 HA -0.10 0.10 0.39 -0.51 4.44 4.31 2dm8A9 PRO 15 HB2 -0.02 -0.11 -0.11 -0.04 2.28 2.00 2dm8A9 PRO 15 HB3 -0.05 0.15 0.09 -0.04 2.02 2.17 2dm8A9 PRO 15 HG2 0.04 -0.04 0.07 -0.04 2.03 2.07 2dm8A9 PRO 15 HG3 0.10 0.04 0.08 -0.04 2.03 2.21 2dm8A9 PRO 15 HD2 0.02 0.03 0.25 -0.04 3.68 3.94 2dm8A9 PRO 15 HD3 0.01 0.30 0.30 -0.04 3.65 4.22 2dm8A9 GLY 16 H -0.13 0.19 -0.27 -0.55 8.43 7.68 2dm8A9 GLY 16 HA2 0.17 -0.10 0.35 -0.51 4.01 3.92 2dm8A9 GLY 16 HA3 0.07 0.15 0.46 -0.51 4.01 4.17 2dm8A9 GLN 17 H 0.07 0.49 -1.09 -0.55 8.47 7.39 2dm8A9 GLN 17 HA 0.05 0.06 0.80 -0.75 4.36 4.52 2dm8A9 GLN 17 HB2 0.02 0.04 0.01 -0.04 2.15 2.19 2dm8A9 GLN 17 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 2dm8A9 GLN 17 HG2 0.03 -0.03 -0.12 -0.04 2.40 2.23 2dm8A9 GLN 17 HG3 0.03 0.16 -0.04 -0.04 2.39 2.50 2dm8A9 GLN 17 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 2dm8A9 GLN 17 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.63 2dm8A9 GLU 18 H -0.00 0.12 0.10 -0.55 8.60 8.27 2dm8A9 GLU 18 HA 0.11 0.05 0.44 -0.75 4.29 4.14 2dm8A9 GLU 18 HB2 -0.08 -0.04 0.15 -0.04 2.09 2.08 2dm8A9 GLU 18 HB3 -0.04 0.01 -0.05 -0.04 1.99 1.86 2dm8A9 GLU 18 HG2 -0.18 -0.04 -0.03 -0.04 2.34 2.06 2dm8A9 GLU 18 HG3 -0.13 0.03 -0.00 -0.04 2.34 2.19 2dm8A9 MET 19 H 0.03 0.36 0.38 -0.55 8.47 8.69 2dm8A9 MET 19 HA -0.01 0.15 0.97 -0.75 4.52 4.88 2dm8A9 MET 19 HB2 -0.02 0.06 0.16 -0.04 2.15 2.30 2dm8A9 MET 19 HB3 -0.01 0.10 0.04 -0.04 2.03 2.11 2dm8A9 MET 19 HG2 -0.05 -0.12 0.07 -0.04 2.63 2.49 2dm8A9 MET 19 HG3 -0.03 0.00 0.13 -0.04 2.56 2.62 2dm8A9 MET 19 HE3 -0.05 0.11 -0.08 -0.04 2.10 2.04 2dm8A9 ILE 20 H -0.02 0.19 0.23 -0.55 8.25 8.10 2dm8A9 ILE 20 HA -0.02 0.17 1.15 -0.75 4.18 4.72 2dm8A9 ILE 20 HB -0.01 -0.00 0.07 -0.04 1.89 1.90 2dm8A9 ILE 20 HG12 -0.02 -0.03 -0.09 -0.04 1.49 1.32 2dm8A9 ILE 20 HG13 -0.02 -0.00 -0.20 -0.04 1.21 0.95 2dm8A9 ILE 20 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.72 2dm8A9 ILE 20 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 2dm8A9 ILE 21 H -0.02 0.73 0.45 -0.55 8.25 8.85 2dm8A9 ILE 21 HA -0.02 0.42 1.01 -0.75 4.18 4.83 2dm8A9 ILE 21 HB -0.03 -0.04 -0.08 -0.04 1.89 1.70 2dm8A9 ILE 21 HG12 -0.04 0.00 0.05 -0.04 1.49 1.46 2dm8A9 ILE 21 HG13 -0.03 -0.12 0.12 -0.04 1.21 1.14 2dm8A9 ILE 21 HG23 -0.06 0.07 -0.07 -0.04 0.93 0.83 2dm8A9 ILE 21 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.64 2dm8A9 GLU 22 H -0.01 0.35 -0.06 -0.55 8.60 8.33 2dm8A9 GLU 22 HA -0.01 0.37 1.00 -0.75 4.29 4.90 2dm8A9 GLU 22 HB2 -0.01 -0.04 -0.17 -0.04 2.09 1.84 2dm8A9 GLU 22 HB3 -0.00 -0.05 0.00 -0.04 1.99 1.90 2dm8A9 GLU 22 HG2 -0.00 -0.03 -0.32 -0.04 2.34 1.95 2dm8A9 GLU 22 HG3 -0.01 0.04 -0.33 -0.04 2.34 2.00 2dm8A9 ILE 23 H -0.01 0.59 0.19 -0.55 8.25 8.48 2dm8A9 ILE 23 HA 0.00 0.18 0.93 -0.75 4.18 4.55 2dm8A9 ILE 23 HB -0.00 -0.01 0.08 -0.04 1.89 1.92 2dm8A9 ILE 23 HG12 0.01 0.10 -0.15 -0.04 1.49 1.41 2dm8A9 ILE 23 HG13 -0.00 -0.02 -0.26 -0.04 1.21 0.88 2dm8A9 ILE 23 HG23 0.01 -0.02 -0.26 -0.04 0.93 0.62 2dm8A9 ILE 23 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 2dm8A9 SER 24 H 0.01 0.19 0.07 -0.55 8.46 8.18 2dm8A9 SER 24 HA 0.00 0.27 0.68 -0.75 4.49 4.68 2dm8A9 SER 24 HB2 0.00 -0.03 -0.03 -0.04 3.95 3.85 2dm8A9 SER 24 HB3 0.01 -0.01 0.07 -0.04 3.93 3.97 2dm8A9 LYS 25 H 0.00 0.81 0.36 -0.55 8.42 9.04 2dm8A9 LYS 25 HA 0.01 -0.14 0.34 -0.75 4.32 3.78 2dm8A9 LYS 25 HB2 0.01 -0.04 0.22 -0.04 1.87 2.01 2dm8A9 LYS 25 HB3 0.01 0.07 -0.06 -0.04 1.79 1.77 2dm8A9 LYS 25 HG2 0.00 -0.20 0.10 -0.04 1.46 1.32 2dm8A9 LYS 25 HG3 0.00 0.24 0.18 -0.04 1.46 1.85 2dm8A9 LYS 25 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 2dm8A9 LYS 25 HD3 0.01 -0.30 0.12 -0.04 1.68 1.47 2dm8A9 LYS 25 HE2 -0.00 0.17 0.02 -0.04 2.99 3.14 2dm8A9 LYS 25 HE3 0.00 0.19 0.05 -0.04 2.99 3.20 2dm8A9 GLY 26 H 0.01 0.00 0.17 -0.55 8.43 8.07 2dm8A9 GLY 26 HA2 0.01 0.16 0.59 -0.51 4.01 4.26 2dm8A9 GLY 26 HA3 0.01 -0.06 0.40 -0.51 4.01 3.86 2dm8A9 ARG 27 H 0.01 0.11 0.12 -0.55 8.46 8.15 2dm8A9 ARG 27 HA 0.01 0.04 0.34 -0.75 4.34 3.97 2dm8A9 ARG 27 HB2 0.01 0.01 0.14 -0.04 1.90 2.01 2dm8A9 ARG 27 HB3 0.02 -0.04 0.11 -0.04 1.80 1.84 2dm8A9 ARG 27 HG2 0.01 0.01 -0.21 -0.04 1.67 1.44 2dm8A9 ARG 27 HG3 0.01 0.00 0.01 -0.04 1.67 1.66 2dm8A9 ARG 27 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2dm8A9 ARG 27 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 2dm8A9 SER 28 H 0.02 -0.00 -0.29 -0.55 8.46 7.64 2dm8A9 SER 28 HA 0.02 0.17 0.94 -0.75 4.49 4.86 2dm8A9 SER 28 HB2 0.03 -0.05 -0.03 -0.04 3.95 3.86 2dm8A9 SER 28 HB3 0.04 0.09 0.04 -0.04 3.93 4.05 2dm8A9 GLY 29 H 0.03 0.10 0.13 -0.55 8.43 8.14 2dm8A9 GLY 29 HA2 0.02 0.14 0.33 -0.51 4.01 3.99 2dm8A9 GLY 29 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 2dm8A9 LEU 30 H 0.01 0.25 0.18 -0.55 8.37 8.26 2dm8A9 LEU 30 HA 0.00 -0.10 0.41 -0.75 4.35 3.90 2dm8A9 LEU 30 HB2 -0.02 0.01 0.13 -0.04 1.64 1.72 2dm8A9 LEU 30 HB3 -0.03 -0.01 -0.08 -0.04 1.64 1.48 2dm8A9 LEU 30 HG -0.00 0.09 0.12 -0.04 1.64 1.80 2dm8A9 LEU 30 HD13 -0.02 0.03 0.01 -0.04 0.93 0.91 2dm8A9 LEU 30 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2dm8A9 GLY 31 H 0.01 0.04 -0.30 -0.55 8.43 7.64 2dm8A9 GLY 31 HA2 0.09 0.02 0.24 -0.51 4.01 3.85 2dm8A9 GLY 31 HA3 0.08 0.17 0.32 -0.51 4.01 4.07 2dm8A9 LEU 32 H -0.18 0.11 0.02 -0.55 8.37 7.76 2dm8A9 LEU 32 HA -0.47 0.08 0.89 -0.75 4.35 4.09 2dm8A9 LEU 32 HB2 -0.12 0.05 0.08 -0.04 1.64 1.61 2dm8A9 LEU 32 HB3 -0.11 0.06 -0.18 -0.04 1.64 1.36 2dm8A9 LEU 32 HG -0.07 -0.13 -0.23 -0.04 1.64 1.16 2dm8A9 LEU 32 HD13 -0.09 -0.00 -0.25 -0.04 0.93 0.55 2dm8A9 LEU 32 HD23 -0.04 0.02 -0.14 -0.04 0.89 0.68 2dm8A9 SER 33 H -0.17 0.46 0.32 -0.55 8.46 8.52 2dm8A9 SER 33 HA -0.06 0.17 0.83 -0.75 4.49 4.67 2dm8A9 SER 33 HB2 0.02 0.04 -0.12 -0.04 3.95 3.85 2dm8A9 SER 33 HB3 0.06 -0.10 0.12 -0.04 3.93 3.97 2dm8A9 ILE 34 H 0.06 0.26 0.22 -0.55 8.25 8.24 2dm8A9 ILE 34 HA 0.08 0.12 0.91 -0.75 4.18 4.53 2dm8A9 ILE 34 HB 0.04 0.02 0.02 -0.04 1.89 1.93 2dm8A9 ILE 34 HG12 -0.07 -0.03 -0.20 -0.04 1.49 1.15 2dm8A9 ILE 34 HG13 -0.07 -0.02 -0.20 -0.04 1.21 0.88 2dm8A9 ILE 34 HG23 -0.01 -0.00 -0.37 -0.04 0.93 0.50 2dm8A9 ILE 34 HD13 -0.11 0.01 -0.25 -0.04 0.88 0.49 2dm8A9 VAL 35 H 0.10 0.40 0.33 -0.55 8.24 8.52 2dm8A9 VAL 35 HA 0.18 0.14 0.73 -0.75 4.13 4.42 2dm8A9 VAL 35 HB 0.05 -0.12 0.17 -0.04 2.12 2.17 2dm8A9 VAL 35 HG13 -0.00 0.05 -0.06 -0.04 0.97 0.91 2dm8A9 VAL 35 HG23 0.13 0.03 -0.06 -0.04 0.95 1.01 2dm8A9 GLY 36 H 0.02 0.10 0.17 -0.55 8.43 8.17 2dm8A9 GLY 36 HA2 0.02 -0.07 0.31 -0.51 4.01 3.76 2dm8A9 GLY 36 HA3 0.05 0.29 0.51 -0.51 4.01 4.35 2dm8A9 GLY 37 H 0.04 0.20 -0.11 -0.55 8.43 8.02 2dm8A9 GLY 37 HA2 0.05 0.22 0.07 -0.51 4.01 3.84 2dm8A9 GLY 37 HA3 0.07 -0.15 0.83 -0.51 4.01 4.25 2dm8A9 LYS 38 H 0.03 -0.15 0.17 -0.55 8.42 7.91 2dm8A9 LYS 38 HA 0.01 0.40 0.99 -0.75 4.32 4.97 2dm8A9 LYS 38 HB2 0.02 -0.23 0.12 -0.04 1.87 1.74 2dm8A9 LYS 38 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 2dm8A9 LYS 38 HG2 0.01 0.15 0.06 -0.04 1.46 1.64 2dm8A9 LYS 38 HG3 0.02 0.09 -0.34 -0.04 1.46 1.18 2dm8A9 LYS 38 HD2 0.01 -0.08 -0.00 -0.04 1.69 1.58 2dm8A9 LYS 38 HD3 0.01 0.13 0.03 -0.04 1.68 1.81 2dm8A9 LYS 38 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 2dm8A9 LYS 38 HE3 0.01 -0.18 -0.04 -0.04 2.99 2.74 2dm8A9 ASP 39 H 0.01 -0.07 0.19 -0.55 8.40 7.99 2dm8A9 ASP 39 HA 0.00 0.21 0.52 -0.75 4.63 4.61 2dm8A9 ASP 39 HB2 -0.00 -0.06 0.05 -0.04 2.71 2.66 2dm8A9 ASP 39 HB3 -0.00 0.07 0.11 -0.04 2.70 2.84 2dm8A9 THR 40 H 0.01 -0.18 -0.32 -0.55 8.28 7.23 2dm8A9 THR 40 HA -0.00 0.18 0.41 -0.75 4.39 4.22 2dm8A9 THR 40 HB 0.01 -0.07 0.04 -0.04 4.32 4.26 2dm8A9 THR 40 HG23 -0.02 0.07 0.00 -0.04 1.22 1.23 2dm8A9 PRO 41 HA 0.01 0.18 0.39 -0.51 4.44 4.50 2dm8A9 PRO 41 HB2 0.01 0.06 0.03 -0.04 2.28 2.34 2dm8A9 PRO 41 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 2dm8A9 PRO 41 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 2dm8A9 PRO 41 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2dm8A9 PRO 41 HD2 0.00 -0.02 0.22 -0.04 3.68 3.85 2dm8A9 PRO 41 HD3 -0.00 0.21 0.21 -0.04 3.65 4.03 2dm8A9 LEU 42 H 0.01 -0.13 -0.49 -0.55 8.37 7.22 2dm8A9 LEU 42 HA 0.02 0.26 0.72 -0.75 4.35 4.59 2dm8A9 LEU 42 HB2 0.03 0.09 0.01 -0.04 1.64 1.72 2dm8A9 LEU 42 HB3 0.02 0.06 0.01 -0.04 1.64 1.69 2dm8A9 LEU 42 HG 0.02 -0.22 0.03 -0.04 1.64 1.43 2dm8A9 LEU 42 HD13 0.04 0.09 -0.04 -0.04 0.93 0.98 2dm8A9 LEU 42 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2dm8A9 ASN 43 H 0.02 -0.07 -0.30 -0.55 8.53 7.63 2dm8A9 ASN 43 HA 0.02 -0.00 0.10 -0.75 4.76 4.13 2dm8A9 ASN 43 HB2 0.01 0.07 -0.16 -0.04 2.88 2.76 2dm8A9 ASN 43 HB3 0.01 0.08 -0.05 -0.04 2.79 2.79 2dm8A9 ASN 43 HD21 0.01 0.02 0.24 -0.04 7.03 7.26 2dm8A9 ASN 43 HD22 0.01 -0.03 0.43 -0.04 7.74 8.11 2dm8A9 ALA 44 H 0.03 -0.16 -0.66 -0.55 8.40 7.06 2dm8A9 ALA 44 HA 0.02 0.19 0.81 -0.75 4.34 4.61 2dm8A9 ALA 44 HB3 0.03 0.02 -0.07 -0.04 1.41 1.35 2dm8A9 ILE 45 H 0.02 0.25 0.07 -0.55 8.25 8.04 2dm8A9 ILE 45 HA 0.04 0.22 0.51 -0.75 4.18 4.20 2dm8A9 ILE 45 HB 0.01 0.12 0.15 -0.04 1.89 2.12 2dm8A9 ILE 45 HG12 0.01 0.07 -0.16 -0.04 1.49 1.37 2dm8A9 ILE 45 HG13 0.00 -0.07 -0.17 -0.04 1.21 0.93 2dm8A9 ILE 45 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.70 2dm8A9 ILE 45 HD13 0.03 -0.01 -0.29 -0.04 0.88 0.57 2dm8A9 VAL 46 H 0.05 0.29 0.31 -0.55 8.24 8.34 2dm8A9 VAL 46 HA 0.02 0.32 1.01 -0.75 4.13 4.73 2dm8A9 VAL 46 HB 0.06 -0.16 -0.03 -0.04 2.12 1.94 2dm8A9 VAL 46 HG13 0.03 0.01 -0.11 -0.04 0.97 0.85 2dm8A9 VAL 46 HG23 0.03 0.02 -0.25 -0.04 0.95 0.71 2dm8A9 ILE 47 H 0.02 0.38 0.02 -0.55 8.25 8.13 2dm8A9 ILE 47 HA 0.04 0.22 0.64 -0.75 4.18 4.33 2dm8A9 ILE 47 HB 0.03 -0.14 0.16 -0.04 1.89 1.89 2dm8A9 ILE 47 HG12 -0.00 0.04 -0.10 -0.04 1.49 1.39 2dm8A9 ILE 47 HG13 0.00 -0.02 -0.08 -0.04 1.21 1.07 2dm8A9 ILE 47 HG23 0.01 0.03 -0.27 -0.04 0.93 0.67 2dm8A9 ILE 47 HD13 -0.01 0.03 -0.13 -0.04 0.88 0.73 2dm8A9 HIS 48 H 0.15 0.16 -0.04 -0.55 8.41 8.13 2dm8A9 HIS 48 HA 0.04 0.11 0.32 -0.75 4.63 4.34 2dm8A9 HIS 48 HB2 0.05 0.02 -0.15 -0.04 3.26 3.14 2dm8A9 HIS 48 HB3 0.06 -0.11 -0.05 -0.04 3.20 3.06 2dm8A9 HIS 48 HD2 0.08 -0.04 -0.22 -0.04 6.97 6.75 2dm8A9 HIS 48 HE1 0.02 0.00 -0.04 -0.04 7.75 7.70 2dm8A9 GLU 49 H 0.13 0.11 -0.05 -0.55 8.60 8.25 2dm8A9 GLU 49 HA 0.01 0.21 0.63 -0.75 4.29 4.39 2dm8A9 GLU 49 HB2 0.15 0.09 -0.26 -0.04 2.09 2.02 2dm8A9 GLU 49 HB3 0.28 -0.05 -0.12 -0.04 1.99 2.05 2dm8A9 GLU 49 HG2 0.24 -0.06 -0.22 -0.04 2.34 2.26 2dm8A9 GLU 49 HG3 0.08 0.03 0.05 -0.04 2.34 2.45 2dm8A9 VAL 50 H 0.05 0.22 -0.01 -0.55 8.24 7.95 2dm8A9 VAL 50 HA -0.18 0.07 0.96 -0.75 4.13 4.23 2dm8A9 VAL 50 HB 0.04 0.01 0.10 -0.04 2.12 2.23 2dm8A9 VAL 50 HG13 -0.00 0.04 -0.21 -0.04 0.97 0.75 2dm8A9 VAL 50 HG23 0.02 -0.02 -0.47 -0.04 0.95 0.44 2dm8A9 TYR 51 H -0.49 0.12 -0.09 -0.55 8.29 7.27 2dm8A9 TYR 51 HA 0.03 -0.05 0.34 -0.75 4.56 4.12 2dm8A9 TYR 51 HB2 0.02 0.11 0.04 -0.04 3.06 3.19 2dm8A9 TYR 51 HB3 0.02 -0.04 -0.00 -0.04 2.98 2.92 2dm8A9 TYR 51 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.95 2dm8A9 TYR 51 HE2 0.05 -0.01 -0.14 -0.04 6.85 6.71 2dm8A9 GLU 52 H 0.12 0.11 0.27 -0.55 8.60 8.55 2dm8A9 GLU 52 HA 0.06 0.10 0.42 -0.75 4.29 4.12 2dm8A9 GLU 52 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 2dm8A9 GLU 52 HB3 0.04 0.03 0.19 -0.04 1.99 2.21 2dm8A9 GLU 52 HG2 0.04 0.04 -0.24 -0.04 2.34 2.14 2dm8A9 GLU 52 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33 2dm8A9 GLU 53 H 0.11 -0.07 -0.74 -0.55 8.60 7.35 2dm8A9 GLU 53 HA 0.05 0.14 0.55 -0.75 4.29 4.27 2dm8A9 GLU 53 HB2 0.04 0.01 0.16 -0.04 2.09 2.25 2dm8A9 GLU 53 HB3 0.04 -0.02 0.03 -0.04 1.99 1.99 2dm8A9 GLU 53 HG2 0.09 -0.12 -0.07 -0.04 2.34 2.21 2dm8A9 GLU 53 HG3 0.10 0.05 -0.08 -0.04 2.34 2.37 2dm8A9 GLY 54 H 0.06 0.34 -0.72 -0.55 8.43 7.57 2dm8A9 GLY 54 HA2 0.05 0.12 0.64 -0.51 4.01 4.31 2dm8A9 GLY 54 HA3 0.06 0.18 0.20 -0.51 4.01 3.94 2dm8A9 ALA 55 H 0.03 0.54 0.05 -0.55 8.40 8.47 2dm8A9 ALA 55 HA 0.02 0.02 0.39 -0.75 4.34 4.03 2dm8A9 ALA 55 HB3 0.01 0.09 0.04 -0.04 1.41 1.51 2dm8A9 ALA 56 H 0.01 0.19 0.00 -0.55 8.40 8.06 2dm8A9 ALA 56 HA 0.02 -0.03 0.28 -0.75 4.34 3.86 2dm8A9 ALA 56 HB3 -0.01 0.03 -0.08 -0.04 1.41 1.31 2dm8A9 ALA 57 H 0.03 0.26 -0.55 -0.55 8.40 7.60 2dm8A9 ALA 57 HA 0.05 -0.01 0.45 -0.75 4.34 4.08 2dm8A9 ALA 57 HB3 0.04 0.06 0.08 -0.04 1.41 1.54 2dm8A9 ARG 58 H 0.03 0.44 0.13 -0.55 8.46 8.51 2dm8A9 ARG 58 HA 0.03 -0.03 0.35 -0.75 4.34 3.93 2dm8A9 ARG 58 HB2 0.02 0.07 0.16 -0.04 1.90 2.11 2dm8A9 ARG 58 HB3 0.02 -0.06 0.07 -0.04 1.80 1.79 2dm8A9 ARG 58 HG2 0.02 0.01 0.09 -0.04 1.67 1.75 2dm8A9 ARG 58 HG3 0.03 0.08 -0.06 -0.04 1.67 1.67 2dm8A9 ARG 58 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 2dm8A9 ARG 58 HD3 0.02 -0.00 0.03 -0.04 3.22 3.22 2dm8A9 ASP 59 H 0.04 0.31 -0.71 -0.55 8.40 7.48 2dm8A9 ASP 59 HA 0.04 0.07 0.60 -0.75 4.63 4.59 2dm8A9 ASP 59 HB2 0.03 -0.04 0.01 -0.04 2.71 2.67 2dm8A9 ASP 59 HB3 0.05 -0.14 0.14 -0.04 2.70 2.71 2dm8A9 GLY 60 H 0.08 0.43 0.24 -0.55 8.43 8.64 2dm8A9 GLY 60 HA2 0.16 -0.01 0.36 -0.51 4.01 4.02 2dm8A9 GLY 60 HA3 0.13 0.15 0.64 -0.51 4.01 4.42 2dm8A9 ARG 61 H 0.10 0.10 0.01 -0.55 8.46 8.12 2dm8A9 ARG 61 HA 0.09 0.21 0.68 -0.75 4.34 4.57 2dm8A9 ARG 61 HB2 0.01 -0.08 -0.01 -0.04 1.90 1.78 2dm8A9 ARG 61 HB3 -0.04 0.02 0.07 -0.04 1.80 1.81 2dm8A9 ARG 61 HG2 0.06 0.01 -0.29 -0.04 1.67 1.41 2dm8A9 ARG 61 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.63 2dm8A9 ARG 61 HD2 0.02 0.16 -0.00 -0.04 3.22 3.36 2dm8A9 ARG 61 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 2dm8A9 LEU 62 H 0.14 0.10 -0.13 -0.55 8.37 7.94 2dm8A9 LEU 62 HA -0.14 0.17 0.89 -0.75 4.35 4.52 2dm8A9 LEU 62 HB2 0.04 -0.02 0.02 -0.04 1.64 1.63 2dm8A9 LEU 62 HB3 0.02 -0.01 -0.14 -0.04 1.64 1.47 2dm8A9 LEU 62 HG -0.03 -0.00 -0.29 -0.04 1.64 1.28 2dm8A9 LEU 62 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2dm8A9 LEU 62 HD23 -0.08 0.03 -0.07 -0.04 0.89 0.73 2dm8A9 TRP 63 H -0.11 0.18 0.04 -0.55 7.97 7.53 2dm8A9 TRP 63 HA -0.01 0.19 0.81 -0.75 4.62 4.85 2dm8A9 TRP 63 HB2 -0.01 -0.00 -0.10 -0.04 3.23 3.08 2dm8A9 TRP 63 HB3 -0.01 0.03 -0.01 -0.04 3.23 3.21 2dm8A9 TRP 63 HD1 -0.00 -0.03 -1.07 -0.04 7.22 6.08 2dm8A9 TRP 63 HE1 0.00 0.52 -0.09 -0.04 10.20 10.59 2dm8A9 TRP 63 HE3 0.01 -0.00 -0.07 -0.04 7.59 7.49 2dm8A9 TRP 63 HZ2 0.01 0.04 0.00 -0.04 7.44 7.45 2dm8A9 TRP 63 HZ3 0.05 -0.00 -0.02 -0.04 7.13 7.11 2dm8A9 TRP 63 HH2 0.03 -0.01 -0.00 -0.04 7.19 7.17 2dm8A9 ALA 64 H 0.15 0.14 0.06 -0.55 8.40 8.21 2dm8A9 ALA 64 HA 0.05 0.06 0.28 -0.75 4.34 3.97 2dm8A9 ALA 64 HB3 0.00 0.06 0.07 -0.04 1.41 1.51 2dm8A9 GLY 65 H 0.04 0.15 0.37 -0.55 8.43 8.45 2dm8A9 GLY 65 HA2 0.02 -0.03 0.31 -0.51 4.01 3.81 2dm8A9 GLY 65 HA3 0.04 0.17 0.78 -0.51 4.01 4.49 2dm8A9 ASP 66 H 0.02 0.36 0.19 -0.55 8.40 8.42 2dm8A9 ASP 66 HA -0.08 0.12 0.38 -0.75 4.63 4.30 2dm8A9 ASP 66 HB2 -0.04 0.01 0.14 -0.04 2.71 2.78 2dm8A9 ASP 66 HB3 -0.07 -0.06 0.05 -0.04 2.70 2.57 2dm8A9 GLN 67 H -0.05 0.12 0.19 -0.55 8.47 8.18 2dm8A9 GLN 67 HA 0.01 0.27 1.04 -0.75 4.36 4.93 2dm8A9 GLN 67 HB2 0.00 0.16 0.26 -0.04 2.15 2.53 2dm8A9 GLN 67 HB3 0.05 -0.01 0.02 -0.04 2.02 2.04 2dm8A9 GLN 67 HG2 0.02 -0.01 -0.08 -0.04 2.40 2.29 2dm8A9 GLN 67 HG3 -0.01 0.14 -0.23 -0.04 2.39 2.26 2dm8A9 GLN 67 HE21 0.06 0.01 -0.02 -0.04 6.97 6.98 2dm8A9 GLN 67 HE22 0.06 -0.04 -0.00 -0.04 7.69 7.66 2dm8A9 ILE 68 H 0.01 0.76 0.28 -0.55 8.25 8.75 2dm8A9 ILE 68 HA -0.00 0.20 0.84 -0.75 4.18 4.47 2dm8A9 ILE 68 HB -0.00 -0.01 0.02 -0.04 1.89 1.85 2dm8A9 ILE 68 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.31 2dm8A9 ILE 68 HG13 -0.01 -0.07 -0.19 -0.04 1.21 0.90 2dm8A9 ILE 68 HG23 -0.01 -0.07 -0.05 -0.04 0.93 0.76 2dm8A9 ILE 68 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 2dm8A9 LEU 69 H -0.00 0.47 0.43 -0.55 8.37 8.72 2dm8A9 LEU 69 HA -0.00 0.17 1.02 -0.75 4.35 4.79 2dm8A9 LEU 69 HB2 -0.02 0.03 0.12 -0.04 1.64 1.72 2dm8A9 LEU 69 HB3 -0.02 -0.05 0.11 -0.04 1.64 1.63 2dm8A9 LEU 69 HG 0.02 0.06 -0.26 -0.04 1.64 1.42 2dm8A9 LEU 69 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2dm8A9 LEU 69 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 2dm8A9 GLU 70 H -0.01 0.19 0.36 -0.55 8.60 8.59 2dm8A9 GLU 70 HA -0.01 0.18 0.71 -0.75 4.29 4.41 2dm8A9 GLU 70 HB2 -0.02 0.06 -0.27 -0.04 2.09 1.82 2dm8A9 GLU 70 HB3 -0.02 -0.02 -0.06 -0.04 1.99 1.85 2dm8A9 GLU 70 HG2 -0.01 -0.23 -0.13 -0.04 2.34 1.92 2dm8A9 GLU 70 HG3 -0.01 0.04 -0.65 -0.04 2.34 1.67 2dm8A9 VAL 71 H -0.01 0.37 0.18 -0.55 8.24 8.23 2dm8A9 VAL 71 HA -0.01 0.17 0.90 -0.75 4.13 4.43 2dm8A9 VAL 71 HB -0.02 -0.01 -0.19 -0.04 2.12 1.87 2dm8A9 VAL 71 HG13 -0.02 0.06 -0.05 -0.04 0.97 0.93 2dm8A9 VAL 71 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.78 2dm8A9 ASN 72 H -0.01 0.78 0.35 -0.55 8.53 9.10 2dm8A9 ASN 72 HA -0.01 0.01 0.43 -0.75 4.76 4.44 2dm8A9 ASN 72 HB2 -0.01 -0.01 -0.10 -0.04 2.88 2.72 2dm8A9 ASN 72 HB3 -0.01 0.12 0.08 -0.04 2.79 2.95 2dm8A9 ASN 72 HD21 -0.01 -0.02 0.12 -0.04 7.03 7.09 2dm8A9 ASN 72 HD22 -0.01 0.03 0.07 -0.04 7.74 7.79 2dm8A9 GLY 73 H -0.01 -0.05 -0.55 -0.55 8.43 7.27 2dm8A9 GLY 73 HA2 -0.01 -0.05 0.20 -0.51 4.01 3.63 2dm8A9 GLY 73 HA3 -0.01 0.15 0.55 -0.51 4.01 4.19 2dm8A9 VAL 74 H -0.01 -0.01 -0.13 -0.55 8.24 7.54 2dm8A9 VAL 74 HA -0.01 0.15 0.90 -0.75 4.13 4.41 2dm8A9 VAL 74 HB -0.01 0.09 0.13 -0.04 2.12 2.28 2dm8A9 VAL 74 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.77 2dm8A9 VAL 74 HG23 -0.01 0.01 -0.30 -0.04 0.95 0.60 2dm8A9 ASP 75 H -0.01 0.20 0.09 -0.55 8.40 8.13 2dm8A9 ASP 75 HA -0.01 0.07 0.57 -0.75 4.63 4.50 2dm8A9 ASP 75 HB2 -0.01 0.04 0.15 -0.04 2.71 2.85 2dm8A9 ASP 75 HB3 -0.01 0.00 0.13 -0.04 2.70 2.78 2dm8A9 LEU 76 H -0.01 0.45 0.39 -0.55 8.37 8.65 2dm8A9 LEU 76 HA -0.01 0.13 0.88 -0.75 4.35 4.59 2dm8A9 LEU 76 HB2 -0.01 0.05 -0.16 -0.04 1.64 1.48 2dm8A9 LEU 76 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 2dm8A9 LEU 76 HG -0.01 0.07 -0.04 -0.04 1.64 1.61 2dm8A9 LEU 76 HD13 -0.02 -0.01 -0.26 -0.04 0.93 0.60 2dm8A9 LEU 76 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 2dm8A9 ARG 77 H -0.01 0.21 0.24 -0.55 8.46 8.35 2dm8A9 ARG 77 HA 0.01 0.07 0.42 -0.75 4.34 4.09 2dm8A9 ARG 77 HB2 -0.00 0.08 0.14 -0.04 1.90 2.08 2dm8A9 ARG 77 HB3 -0.00 0.02 0.26 -0.04 1.80 2.03 2dm8A9 ARG 77 HG2 -0.01 -0.17 0.16 -0.04 1.67 1.61 2dm8A9 ARG 77 HG3 -0.01 0.04 -0.08 -0.04 1.67 1.57 2dm8A9 ARG 77 HD2 -0.02 0.02 0.12 -0.04 3.22 3.29 2dm8A9 ARG 77 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.17 2dm8A9 ASN 78 H -0.00 -0.21 -0.99 -0.55 8.53 6.78 2dm8A9 ASN 78 HA 0.00 0.23 0.88 -0.75 4.76 5.12 2dm8A9 ASN 78 HB2 -0.00 0.00 -0.03 -0.04 2.88 2.81 2dm8A9 ASN 78 HB3 -0.00 -0.07 -0.05 -0.04 2.79 2.63 2dm8A9 ASN 78 HD21 -0.00 0.00 -0.13 -0.04 7.03 6.86 2dm8A9 ASN 78 HD22 -0.00 -0.04 -0.13 -0.04 7.74 7.53 2dm8A9 SER 79 H -0.00 -0.12 -0.09 -0.55 8.46 7.70 2dm8A9 SER 79 HA 0.00 -0.02 0.34 -0.75 4.49 4.06 2dm8A9 SER 79 HB2 -0.00 0.04 0.15 -0.04 3.95 4.10 2dm8A9 SER 79 HB3 -0.00 -0.20 0.10 -0.04 3.93 3.79 2dm8A9 SER 80 H 0.01 0.00 0.12 -0.55 8.46 8.04 2dm8A9 SER 80 HA 0.03 0.22 0.72 -0.75 4.49 4.71 2dm8A9 SER 80 HB2 0.02 0.16 0.06 -0.04 3.95 4.15 2dm8A9 SER 80 HB3 0.03 -0.14 0.06 -0.04 3.93 3.84 2dm8A9 HIS 81 H 0.12 0.09 0.20 -0.55 8.41 8.28 2dm8A9 HIS 81 HA 0.00 0.19 0.28 -0.75 4.63 4.35 2dm8A9 HIS 81 HB2 -0.00 0.32 0.22 -0.04 3.26 3.76 2dm8A9 HIS 81 HB3 -0.00 -0.16 0.23 -0.04 3.20 3.22 2dm8A9 HIS 81 HD2 -0.00 -0.04 -0.06 -0.04 6.97 6.82 2dm8A9 HIS 81 HE1 -0.01 0.35 -0.01 -0.04 7.75 8.04 2dm8A9 GLU 82 H 0.13 0.12 0.05 -0.55 8.60 8.35 2dm8A9 GLU 82 HA -0.06 0.10 0.34 -0.75 4.29 3.92 2dm8A9 GLU 82 HB2 0.03 -0.06 0.09 -0.04 2.09 2.11 2dm8A9 GLU 82 HB3 0.01 0.08 -0.03 -0.04 1.99 2.01 2dm8A9 GLU 82 HG2 0.07 0.05 0.06 -0.04 2.34 2.48 2dm8A9 GLU 82 HG3 0.11 -0.04 0.09 -0.04 2.34 2.46 2dm8A9 GLU 83 H -0.00 -0.02 -0.47 -0.55 8.60 7.56 2dm8A9 GLU 83 HA -0.02 0.07 0.33 -0.75 4.29 3.93 2dm8A9 GLU 83 HB2 -0.00 -0.05 0.08 -0.04 2.09 2.08 2dm8A9 GLU 83 HB3 -0.01 0.11 -0.01 -0.04 1.99 2.04 2dm8A9 GLU 83 HG2 -0.00 0.07 0.02 -0.04 2.34 2.38 2dm8A9 GLU 83 HG3 0.01 -0.08 0.03 -0.04 2.34 2.26 2dm8A9 ALA 84 H -0.05 0.54 -0.21 -0.55 8.40 8.14 2dm8A9 ALA 84 HA -0.04 0.02 0.31 -0.75 4.34 3.87 2dm8A9 ALA 84 HB3 -0.07 0.03 -0.02 -0.04 1.41 1.32 2dm8A9 ILE 85 H -0.15 0.48 -0.28 -0.55 8.25 7.74 2dm8A9 ILE 85 HA -0.10 0.01 0.32 -0.75 4.18 3.66 2dm8A9 ILE 85 HB -0.09 0.15 0.14 -0.04 1.89 2.05 2dm8A9 ILE 85 HG12 -0.43 0.26 -0.09 -0.04 1.49 1.19 2dm8A9 ILE 85 HG13 -0.25 -0.06 -0.06 -0.04 1.21 0.80 2dm8A9 ILE 85 HG23 -0.04 -0.02 -0.04 -0.04 0.93 0.79 2dm8A9 ILE 85 HD13 -0.22 -0.01 -0.06 -0.04 0.88 0.55 2dm8A9 THR 86 H -0.05 0.51 -0.11 -0.55 8.28 8.08 2dm8A9 THR 86 HA -0.02 0.03 0.46 -0.75 4.39 4.11 2dm8A9 THR 86 HB -0.02 0.11 0.10 -0.04 4.32 4.47 2dm8A9 THR 86 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 2dm8A9 ALA 87 H -0.03 0.57 -0.16 -0.55 8.40 8.24 2dm8A9 ALA 87 HA -0.02 0.04 0.32 -0.75 4.34 3.93 2dm8A9 ALA 87 HB3 -0.02 0.04 0.02 -0.04 1.41 1.41 2dm8A9 LEU 88 H -0.03 0.28 -0.82 -0.55 8.37 7.25 2dm8A9 LEU 88 HA -0.02 0.10 0.64 -0.75 4.35 4.31 2dm8A9 LEU 88 HB2 -0.04 0.23 0.11 -0.04 1.64 1.90 2dm8A9 LEU 88 HB3 -0.03 -0.10 -0.02 -0.04 1.64 1.45 2dm8A9 LEU 88 HG -0.03 0.03 -0.16 -0.04 1.64 1.44 2dm8A9 LEU 88 HD13 -0.05 -0.02 -0.19 -0.04 0.93 0.64 2dm8A9 LEU 88 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 2dm8A9 ARG 89 H -0.02 0.31 -0.07 -0.55 8.46 8.13 2dm8A9 ARG 89 HA -0.00 0.09 0.70 -0.75 4.34 4.37 2dm8A9 ARG 89 HB2 -0.01 0.06 0.14 -0.04 1.90 2.05 2dm8A9 ARG 89 HB3 -0.00 -0.04 0.15 -0.04 1.80 1.87 2dm8A9 ARG 89 HG2 -0.00 -0.07 0.00 -0.04 1.67 1.56 2dm8A9 ARG 89 HG3 -0.01 0.27 0.09 -0.04 1.67 1.98 2dm8A9 ARG 89 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 2dm8A9 ARG 89 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 2dm8A9 GLN 90 H -0.01 0.25 -0.33 -0.55 8.47 7.83 2dm8A9 GLN 90 HA -0.00 0.12 0.66 -0.75 4.36 4.39 2dm8A9 GLN 90 HB2 -0.01 0.05 0.01 -0.04 2.15 2.16 2dm8A9 GLN 90 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.06 2dm8A9 GLN 90 HG2 -0.00 -0.01 -0.07 -0.04 2.40 2.27 2dm8A9 GLN 90 HG3 -0.01 0.15 -0.07 -0.04 2.39 2.42 2dm8A9 GLN 90 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.90 2dm8A9 GLN 90 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.59 2dm8A9 THR 91 H -0.01 0.12 -0.68 -0.55 8.28 7.16 2dm8A9 THR 91 HA -0.01 0.15 0.78 -0.75 4.39 4.56 2dm8A9 THR 91 HB -0.01 -0.06 0.02 -0.04 4.32 4.23 2dm8A9 THR 91 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 2dm8A9 PRO 92 HA -0.00 0.11 0.33 -0.51 4.44 4.37 2dm8A9 PRO 92 HB2 -0.00 -0.18 0.14 -0.04 2.28 2.20 2dm8A9 PRO 92 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 2dm8A9 PRO 92 HG2 -0.00 0.11 -0.07 -0.04 2.03 2.03 2dm8A9 PRO 92 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2dm8A9 PRO 92 HD2 -0.01 0.06 0.17 -0.04 3.68 3.87 2dm8A9 PRO 92 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2dm8A9 GLN 93 H 0.00 0.11 0.11 -0.55 8.47 8.15 2dm8A9 GLN 93 HA 0.00 0.10 0.44 -0.75 4.36 4.15 2dm8A9 GLN 93 HB2 0.00 -0.06 0.17 -0.04 2.15 2.22 2dm8A9 GLN 93 HB3 0.00 0.01 -0.02 -0.04 2.02 1.98 2dm8A9 GLN 93 HG2 0.00 0.17 0.05 -0.04 2.40 2.58 2dm8A9 GLN 93 HG3 0.00 -0.01 0.06 -0.04 2.39 2.41 2dm8A9 GLN 93 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 2dm8A9 GLN 93 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2dm8A9 LYS 94 H -0.00 0.05 -0.14 -0.55 8.42 7.77 2dm8A9 LYS 94 HA -0.00 0.16 0.53 -0.75 4.32 4.25 2dm8A9 LYS 94 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 2dm8A9 LYS 94 HB3 -0.00 0.01 -0.09 -0.04 1.79 1.67 2dm8A9 LYS 94 HG2 0.00 0.03 -0.15 -0.04 1.46 1.30 2dm8A9 LYS 94 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.34 2dm8A9 LYS 94 HD2 -0.00 0.01 -0.09 -0.04 1.69 1.56 2dm8A9 LYS 94 HD3 0.00 0.01 -0.07 -0.04 1.68 1.59 2dm8A9 LYS 94 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2dm8A9 LYS 94 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2dm8A9 VAL 95 H -0.00 0.69 0.25 -0.55 8.24 8.63 2dm8A9 VAL 95 HA -0.01 0.07 0.66 -0.75 4.13 4.09 2dm8A9 VAL 95 HB -0.01 -0.06 0.22 -0.04 2.12 2.22 2dm8A9 VAL 95 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2dm8A9 VAL 95 HG23 -0.01 0.06 -0.04 -0.04 0.95 0.92 2dm8A9 ARG 96 H -0.01 0.18 0.24 -0.55 8.46 8.32 2dm8A9 ARG 96 HA -0.01 0.39 1.05 -0.75 4.34 5.02 2dm8A9 ARG 96 HB2 -0.01 0.03 -0.04 -0.04 1.90 1.85 2dm8A9 ARG 96 HB3 -0.01 -0.07 0.15 -0.04 1.80 1.82 2dm8A9 ARG 96 HG2 -0.01 0.07 -0.10 -0.04 1.67 1.58 2dm8A9 ARG 96 HG3 -0.01 -0.00 -0.09 -0.04 1.67 1.52 2dm8A9 ARG 96 HD2 -0.01 -0.17 -0.36 -0.04 3.22 2.64 2dm8A9 ARG 96 HD3 -0.01 0.09 -0.60 -0.04 3.22 2.66 2dm8A9 LEU 97 H -0.02 0.75 0.41 -0.55 8.37 8.97 2dm8A9 LEU 97 HA -0.02 0.08 0.93 -0.75 4.35 4.59 2dm8A9 LEU 97 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.55 2dm8A9 LEU 97 HB3 -0.02 0.12 0.21 -0.04 1.64 1.91 2dm8A9 LEU 97 HG -0.02 -0.03 -0.57 -0.04 1.64 0.98 2dm8A9 LEU 97 HD13 -0.02 0.06 -0.15 -0.04 0.93 0.78 2dm8A9 LEU 97 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 2dm8A9 VAL 98 H -0.02 0.36 0.27 -0.55 8.24 8.31 2dm8A9 VAL 98 HA -0.02 0.28 1.14 -0.75 4.13 4.78 2dm8A9 VAL 98 HB -0.02 -0.19 0.21 -0.04 2.12 2.08 2dm8A9 VAL 98 HG13 -0.02 0.07 -0.15 -0.04 0.97 0.83 2dm8A9 VAL 98 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.68 2dm8A9 VAL 99 H -0.02 0.46 0.34 -0.55 8.24 8.47 2dm8A9 VAL 99 HA -0.00 0.28 0.98 -0.75 4.13 4.64 2dm8A9 VAL 99 HB -0.08 -0.08 0.04 -0.04 2.12 1.96 2dm8A9 VAL 99 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.71 2dm8A9 VAL 99 HG23 -0.09 0.02 -0.04 -0.04 0.95 0.81 2dm8A9 TYR 100 H 0.03 0.35 0.28 -0.55 8.29 8.41 2dm8A9 TYR 100 HA -0.07 0.13 0.78 -0.75 4.56 4.64 2dm8A9 TYR 100 HB2 -0.05 0.04 -0.14 -0.04 3.06 2.87 2dm8A9 TYR 100 HB3 -0.05 0.05 0.12 -0.04 2.98 3.06 2dm8A9 TYR 100 HD2 -0.04 0.05 -0.12 -0.04 7.15 7.00 2dm8A9 TYR 100 HE2 -0.04 0.08 -0.12 -0.04 6.85 6.74 2dm8A9 ARG 101 H -0.22 0.26 -0.07 -0.55 8.46 7.87 2dm8A9 ARG 101 HA -0.38 0.22 0.98 -0.75 4.34 4.41 2dm8A9 ARG 101 HB2 -0.25 -0.05 -0.09 -0.04 1.90 1.47 2dm8A9 ARG 101 HB3 -0.23 0.02 0.09 -0.04 1.80 1.64 2dm8A9 ARG 101 HG2 -0.33 0.11 -0.01 -0.04 1.67 1.40 2dm8A9 ARG 101 HG3 -0.26 0.03 0.03 -0.04 1.67 1.42 2dm8A9 ARG 101 HD2 -0.19 0.03 -0.01 -0.04 3.22 3.01 2dm8A9 ARG 101 HD3 -0.13 0.02 -0.02 -0.04 3.22 3.04 2dm8A9 ASP 102 H -0.90 0.21 -0.07 -0.55 8.40 7.09 2dm8A9 ASP 102 HA -0.38 -0.06 0.39 -0.75 4.63 3.83 2dm8A9 ASP 102 HB2 -0.44 0.07 0.12 -0.04 2.71 2.41 2dm8A9 ASP 102 HB3 -0.27 0.04 0.06 -0.04 2.70 2.49 2dm8A9 GLU 103 H -0.08 0.13 0.08 -0.55 8.60 8.19 2dm8A9 GLU 103 HA -0.04 0.29 0.80 -0.75 4.29 4.58 2dm8A9 GLU 103 HB2 0.11 0.03 0.18 -0.04 2.09 2.36 2dm8A9 GLU 103 HB3 0.07 0.07 -0.01 -0.04 1.99 2.07 2dm8A9 GLU 103 HG2 0.01 -0.03 -0.13 -0.04 2.34 2.15 2dm8A9 GLU 103 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 2dm8A9 ALA 104 H -0.12 0.09 -0.39 -0.55 8.40 7.43 2dm8A9 ALA 104 HA -0.04 0.22 0.87 -0.75 4.34 4.65 2dm8A9 ALA 104 HB3 -0.21 -0.00 0.01 -0.04 1.41 1.17 2dm8A9 HIS 105 H -0.06 0.09 0.02 -0.55 8.41 7.91 2dm8A9 HIS 105 HA 0.07 0.15 0.91 -0.75 4.63 5.00 2dm8A9 HIS 105 HB2 -0.03 -0.05 0.05 -0.04 3.26 3.19 2dm8A9 HIS 105 HB3 0.00 0.14 -0.08 -0.04 3.20 3.22 2dm8A9 HIS 105 HD2 0.04 0.15 0.05 -0.04 6.97 7.16 2dm8A9 HIS 105 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.66 2dm8A9 TYR 106 H 0.27 0.08 0.10 -0.55 8.29 8.18 2dm8A9 TYR 106 HA 0.05 0.23 0.87 -0.75 4.56 4.96 2dm8A9 TYR 106 HB2 0.04 -0.05 0.09 -0.04 3.06 3.10 2dm8A9 TYR 106 HB3 0.04 0.02 -0.05 -0.04 2.98 2.95 2dm8A9 TYR 106 HD2 0.05 -0.03 -0.18 -0.04 7.15 6.96 2dm8A9 TYR 106 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.78 2dm8A9 ARG 107 H 0.15 -0.02 0.14 -0.55 8.46 8.17 2dm8A9 ARG 107 HA 0.06 0.17 0.69 -0.75 4.34 4.51 2dm8A9 ARG 107 HB2 0.02 0.02 0.12 -0.04 1.90 2.02 2dm8A9 ARG 107 HB3 0.06 -0.01 0.07 -0.04 1.80 1.87 2dm8A9 ARG 107 HG2 0.05 -0.15 0.08 -0.04 1.67 1.61 2dm8A9 ARG 107 HG3 0.00 0.17 -0.12 -0.04 1.67 1.69 2dm8A9 ARG 107 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 2dm8A9 ARG 107 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 2dm8A9 ASP 108 H 0.01 0.09 0.10 -0.55 8.40 8.05 2dm8A9 ASP 108 HA -0.03 0.17 0.64 -0.75 4.63 4.66 2dm8A9 ASP 108 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.73 2dm8A9 ASP 108 HB3 -0.00 0.05 0.03 -0.04 2.70 2.74 2dm8A9 GLU 109 H -0.04 0.10 0.11 -0.55 8.60 8.23 2dm8A9 GLU 109 HA -0.05 0.07 0.47 -0.75 4.29 4.02 2dm8A9 GLU 109 HB2 -0.03 -0.03 0.17 -0.04 2.09 2.17 2dm8A9 GLU 109 HB3 -0.02 0.01 -0.03 -0.04 1.99 1.91 2dm8A9 GLU 109 HG2 -0.08 -0.00 0.02 -0.04 2.34 2.24 2dm8A9 GLU 109 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.28 2dm8A9 GLU 110 H -0.02 0.27 0.23 -0.55 8.60 8.53 2dm8A9 GLU 110 HA -0.01 0.06 0.65 -0.75 4.29 4.24 2dm8A9 GLU 110 HB2 -0.01 0.04 -0.07 -0.04 2.09 2.01 2dm8A9 GLU 110 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 2dm8A9 GLU 110 HG2 -0.01 0.06 -0.61 -0.04 2.34 1.74 2dm8A9 GLU 110 HG3 -0.00 -0.04 -0.11 -0.04 2.34 2.14 2dm8A9 SER 111 H -0.01 0.08 0.11 -0.55 8.46 8.10 2dm8A9 SER 111 HA -0.00 -0.01 0.37 -0.75 4.49 4.08 2dm8A9 SER 111 HB2 -0.00 -0.03 0.13 -0.04 3.95 4.00 2dm8A9 SER 111 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 2dm8A9 GLY 112 H -0.00 0.04 0.17 -0.55 8.43 8.09 2dm8A9 GLY 112 HA2 -0.00 0.16 0.56 -0.51 4.01 4.21 2dm8A9 GLY 112 HA3 -0.00 -0.03 0.35 -0.51 4.01 3.81 2dm8A9 PRO 113 HA -0.00 0.11 0.36 -0.51 4.44 4.40 2dm8A9 PRO 113 HB2 -0.00 -0.00 -0.04 -0.04 2.28 2.20 2dm8A9 PRO 113 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 2dm8A9 PRO 113 HG2 -0.00 -0.03 0.09 -0.04 2.03 2.05 2dm8A9 PRO 113 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 2dm8A9 PRO 113 HD2 -0.00 0.05 0.24 -0.04 3.68 3.93 2dm8A9 PRO 113 HD3 -0.00 0.23 0.21 -0.04 3.65 4.05 2dm8A9 SER 114 H -0.00 0.05 -0.16 -0.55 8.46 7.81 2dm8A9 SER 114 HA -0.00 -0.05 0.31 -0.75 4.49 4.00 2dm8A9 SER 114 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.90 2dm8A9 SER 114 HB3 -0.00 0.03 0.01 -0.04 3.93 3.93 2dm8A9 SER 115 H -0.00 0.01 0.19 -0.55 8.46 8.11 2dm8A9 SER 115 HA -0.00 0.08 0.44 -0.75 4.49 4.25 2dm8A9 SER 115 HB2 -0.00 0.03 0.16 -0.04 3.95 4.09 2dm8A9 SER 115 HB3 -0.00 -0.05 0.16 -0.04 3.93 3.99 2dm8A9 GLY 116 H -0.00 0.24 0.13 -0.55 8.43 8.25 2dm8A9 GLY 116 HA2 -0.00 0.17 0.55 -0.51 4.01 4.22 2dm8A9 GLY 116 HA3 -0.00 0.08 0.14 -0.51 4.01 3.72