============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 8 0.900 -7.178 -23.105 -13.520 -99.200 -91.000 TRP 35 1.040 4.646 7.564 1.200 -99.200 -91.000 TRP6 35 1.020 6.640 8.606 2.039 -99.200 -91.000 TYR 37 0.840 -6.874 7.534 1.692 -99.200 -91.000 PHE 62 1.000 8.317 33.262 -8.370 -99.200 -91.000 TYR 67 0.840 6.728 21.213 -10.064 -99.200 -91.000 HIS 89 0.900 25.265 18.689 -24.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzaA9 GLY 1 HA2 -0.01 -0.09 0.18 -0.51 4.01 3.58 1zzaA9 GLY 1 HA3 -0.01 0.01 0.07 -0.51 4.01 3.56 1zzaA9 SER 2 H -0.01 0.05 0.09 -0.55 8.46 8.05 1zzaA9 SER 2 HA -0.01 0.12 0.52 -0.75 4.49 4.37 1zzaA9 SER 2 HB2 -0.01 0.01 0.03 -0.04 3.95 3.93 1zzaA9 SER 2 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 1zzaA9 MET 3 H -0.01 0.06 0.03 -0.55 8.47 8.01 1zzaA9 MET 3 HA -0.01 0.21 0.77 -0.75 4.52 4.74 1zzaA9 MET 3 HB2 -0.01 -0.08 0.14 -0.04 2.15 2.16 1zzaA9 MET 3 HB3 -0.01 0.08 -0.15 -0.04 2.03 1.91 1zzaA9 MET 3 HG2 -0.01 0.02 -0.03 -0.04 2.63 2.57 1zzaA9 MET 3 HG3 -0.01 -0.02 -0.09 -0.04 2.56 2.40 1zzaA9 MET 3 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 1zzaA9 SER 4 H -0.01 0.16 0.12 -0.55 8.46 8.19 1zzaA9 SER 4 HA -0.01 0.04 0.35 -0.75 4.49 4.13 1zzaA9 SER 4 HB2 -0.00 -0.03 -0.22 -0.04 3.95 3.65 1zzaA9 SER 4 HB3 -0.01 0.09 0.24 -0.04 3.93 4.21 1zzaA9 ILE 5 H -0.01 -0.03 -0.35 -0.55 8.25 7.31 1zzaA9 ILE 5 HA -0.02 0.22 0.72 -0.75 4.18 4.35 1zzaA9 ILE 5 HB -0.05 -0.01 0.09 -0.04 1.89 1.88 1zzaA9 ILE 5 HG12 -0.02 -0.04 -0.00 -0.04 1.49 1.39 1zzaA9 ILE 5 HG13 -0.04 0.01 0.03 -0.04 1.21 1.18 1zzaA9 ILE 5 HG23 -0.03 0.07 -0.34 -0.04 0.93 0.60 1zzaA9 ILE 5 HD13 -0.02 -0.01 -0.20 -0.04 0.88 0.61 1zzaA9 MET 6 H -0.03 0.06 0.08 -0.55 8.47 8.03 1zzaA9 MET 6 HA -0.01 -0.02 0.37 -0.75 4.52 4.10 1zzaA9 MET 6 HB2 -0.01 -0.07 -0.72 -0.04 2.15 1.32 1zzaA9 MET 6 HB3 0.00 0.08 0.06 -0.04 2.03 2.13 1zzaA9 MET 6 HG2 0.00 -0.08 0.10 -0.04 2.63 2.62 1zzaA9 MET 6 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.52 1zzaA9 MET 6 HE3 0.00 0.01 -0.03 -0.04 2.10 2.05 1zzaA9 ASP 7 H 0.02 0.11 0.11 -0.55 8.40 8.09 1zzaA9 ASP 7 HA 0.05 0.02 0.28 -0.75 4.63 4.22 1zzaA9 ASP 7 HB2 0.02 0.11 -0.55 -0.04 2.71 2.25 1zzaA9 ASP 7 HB3 0.03 0.02 0.10 -0.04 2.70 2.81 1zzaA9 HIS 8 H 0.03 -0.09 -0.56 -0.55 8.41 7.25 1zzaA9 HIS 8 HA 0.00 -0.04 0.21 -0.75 4.63 4.05 1zzaA9 HIS 8 HB2 0.00 -0.12 -0.38 -0.04 3.26 2.72 1zzaA9 HIS 8 HB3 0.00 0.09 0.16 -0.04 3.20 3.41 1zzaA9 HIS 8 HD2 0.00 0.02 0.04 -0.04 6.97 6.99 1zzaA9 HIS 8 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.69 1zzaA9 SER 9 H -0.00 0.45 -0.27 -0.55 8.46 8.09 1zzaA9 SER 9 HA 0.02 0.01 0.35 -0.75 4.49 4.12 1zzaA9 SER 9 HB2 0.05 0.20 -0.64 -0.04 3.95 3.52 1zzaA9 SER 9 HB3 0.02 -0.12 -0.05 -0.04 3.93 3.74 1zzaA9 PRO 10 HA -0.00 0.36 0.73 -0.51 4.44 5.02 1zzaA9 PRO 10 HB2 0.00 -0.17 0.11 -0.04 2.28 2.18 1zzaA9 PRO 10 HB3 -0.00 0.12 0.17 -0.04 2.02 2.27 1zzaA9 PRO 10 HG2 0.01 -0.18 0.18 -0.04 2.03 2.00 1zzaA9 PRO 10 HG3 0.00 0.12 0.12 -0.04 2.03 2.24 1zzaA9 PRO 10 HD2 0.01 0.08 0.23 -0.04 3.68 3.97 1zzaA9 PRO 10 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 1zzaA9 THR 11 H -0.00 0.83 0.40 -0.55 8.28 8.96 1zzaA9 THR 11 HA 0.00 0.12 0.32 -0.75 4.39 4.08 1zzaA9 THR 11 HB -0.00 -0.01 0.03 -0.04 4.32 4.29 1zzaA9 THR 11 HG23 -0.00 0.06 -0.08 -0.04 1.22 1.16 1zzaA9 THR 12 H 0.00 0.13 -0.14 -0.55 8.28 7.72 1zzaA9 THR 12 HA 0.00 0.06 0.41 -0.75 4.39 4.11 1zzaA9 THR 12 HB 0.00 0.02 0.10 -0.04 4.32 4.40 1zzaA9 THR 12 HG23 0.00 -0.03 -0.00 -0.04 1.22 1.14 1zzaA9 GLY 13 H 0.00 0.09 -0.37 -0.55 8.43 7.61 1zzaA9 GLY 13 HA2 0.01 0.02 0.46 -0.51 4.01 3.99 1zzaA9 GLY 13 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 1zzaA9 VAL 14 H 0.01 0.74 -0.05 -0.55 8.24 8.39 1zzaA9 VAL 14 HA 0.01 0.03 0.36 -0.75 4.13 3.77 1zzaA9 VAL 14 HB 0.02 -0.07 -0.01 -0.04 2.12 2.01 1zzaA9 VAL 14 HG13 0.02 0.08 -0.21 -0.04 0.97 0.81 1zzaA9 VAL 14 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 1zzaA9 VAL 15 H 0.01 0.54 -0.35 -0.55 8.24 7.89 1zzaA9 VAL 15 HA 0.00 0.02 0.46 -0.75 4.13 3.85 1zzaA9 VAL 15 HB 0.00 0.10 0.22 -0.04 2.12 2.40 1zzaA9 VAL 15 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 1zzaA9 VAL 15 HG23 0.00 -0.03 0.00 -0.04 0.95 0.88 1zzaA9 THR 16 H 0.00 0.68 -0.03 -0.55 8.28 8.38 1zzaA9 THR 16 HA 0.00 -0.01 0.44 -0.75 4.39 4.06 1zzaA9 THR 16 HB 0.00 -0.06 0.06 -0.04 4.32 4.29 1zzaA9 THR 16 HG23 0.00 -0.05 0.10 -0.04 1.22 1.23 1zzaA9 VAL 17 H 0.00 0.66 -0.07 -0.55 8.24 8.28 1zzaA9 VAL 17 HA 0.00 -0.01 0.43 -0.75 4.13 3.81 1zzaA9 VAL 17 HB 0.01 -0.05 0.06 -0.04 2.12 2.10 1zzaA9 VAL 17 HG13 0.01 0.08 0.07 -0.04 0.97 1.09 1zzaA9 VAL 17 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1zzaA9 ILE 18 H 0.00 0.49 -0.34 -0.55 8.25 7.86 1zzaA9 ILE 18 HA 0.00 -0.02 0.48 -0.75 4.18 3.89 1zzaA9 ILE 18 HB 0.00 0.16 0.30 -0.04 1.89 2.32 1zzaA9 ILE 18 HG12 0.01 0.06 0.11 -0.04 1.49 1.62 1zzaA9 ILE 18 HG13 0.01 -0.07 0.02 -0.04 1.21 1.12 1zzaA9 ILE 18 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.78 1zzaA9 ILE 18 HD13 0.00 -0.03 0.04 -0.04 0.88 0.85 1zzaA9 VAL 19 H 0.00 0.73 -0.11 -0.55 8.24 8.31 1zzaA9 VAL 19 HA -0.00 -0.01 0.45 -0.75 4.13 3.81 1zzaA9 VAL 19 HB -0.00 0.14 0.25 -0.04 2.12 2.47 1zzaA9 VAL 19 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.83 1zzaA9 VAL 19 HG23 -0.00 -0.03 0.00 -0.04 0.95 0.89 1zzaA9 ILE 20 H 0.00 0.69 -0.09 -0.55 8.25 8.31 1zzaA9 ILE 20 HA -0.00 -0.00 0.44 -0.75 4.18 3.86 1zzaA9 ILE 20 HB 0.00 0.09 0.24 -0.04 1.89 2.19 1zzaA9 ILE 20 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 1zzaA9 ILE 20 HG13 0.00 0.06 0.10 -0.04 1.21 1.33 1zzaA9 ILE 20 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 1zzaA9 ILE 20 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.67 1zzaA9 LEU 21 H 0.00 0.79 -0.06 -0.55 8.37 8.55 1zzaA9 LEU 21 HA -0.00 -0.03 0.42 -0.75 4.35 3.99 1zzaA9 LEU 21 HB2 0.00 0.12 0.29 -0.04 1.64 2.02 1zzaA9 LEU 21 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 1zzaA9 LEU 21 HG 0.00 -0.02 0.09 -0.04 1.64 1.67 1zzaA9 LEU 21 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 1zzaA9 LEU 21 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1zzaA9 ILE 22 H -0.00 0.85 -0.08 -0.55 8.25 8.47 1zzaA9 ILE 22 HA -0.01 -0.04 0.40 -0.75 4.18 3.78 1zzaA9 ILE 22 HB -0.00 0.13 0.27 -0.04 1.89 2.25 1zzaA9 ILE 22 HG12 -0.00 -0.07 0.05 -0.04 1.49 1.42 1zzaA9 ILE 22 HG13 -0.00 0.03 0.12 -0.04 1.21 1.32 1zzaA9 ILE 22 HG23 -0.01 -0.03 -0.07 -0.04 0.93 0.78 1zzaA9 ILE 22 HD13 -0.00 -0.04 -0.09 -0.04 0.88 0.71 1zzaA9 ALA 23 H -0.00 0.65 -0.23 -0.55 8.40 8.27 1zzaA9 ALA 23 HA -0.01 -0.02 0.46 -0.75 4.34 4.01 1zzaA9 ALA 23 HB3 -0.01 0.07 0.15 -0.04 1.41 1.59 1zzaA9 ILE 24 H -0.00 0.83 0.04 -0.55 8.25 8.56 1zzaA9 ILE 24 HA -0.00 -0.02 0.44 -0.75 4.18 3.85 1zzaA9 ILE 24 HB -0.00 0.11 0.26 -0.04 1.89 2.22 1zzaA9 ILE 24 HG12 0.00 -0.05 0.05 -0.04 1.49 1.45 1zzaA9 ILE 24 HG13 -0.00 0.03 0.09 -0.04 1.21 1.29 1zzaA9 ILE 24 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.83 1zzaA9 ILE 24 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 1zzaA9 ALA 25 H -0.01 0.83 -0.05 -0.55 8.40 8.63 1zzaA9 ALA 25 HA -0.01 -0.01 0.45 -0.75 4.34 4.01 1zzaA9 ALA 25 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 1zzaA9 ALA 26 H -0.01 0.67 -0.13 -0.55 8.40 8.38 1zzaA9 ALA 26 HA -0.02 -0.03 0.44 -0.75 4.34 3.98 1zzaA9 ALA 26 HB3 -0.02 0.02 0.17 -0.04 1.41 1.55 1zzaA9 LEU 27 H -0.02 0.80 -0.08 -0.55 8.37 8.52 1zzaA9 LEU 27 HA -0.04 -0.02 0.42 -0.75 4.35 3.96 1zzaA9 LEU 27 HB2 -0.02 -0.03 0.12 -0.04 1.64 1.68 1zzaA9 LEU 27 HB3 -0.01 0.13 0.27 -0.04 1.64 1.99 1zzaA9 LEU 27 HG -0.02 -0.06 -0.07 -0.04 1.64 1.45 1zzaA9 LEU 27 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.86 1zzaA9 LEU 27 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 1zzaA9 GLY 28 H -0.01 0.76 -0.06 -0.55 8.43 8.57 1zzaA9 GLY 28 HA2 0.01 -0.01 0.44 -0.51 4.01 3.93 1zzaA9 GLY 28 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 1zzaA9 ALA 29 H -0.02 0.77 -0.09 -0.55 8.40 8.51 1zzaA9 ALA 29 HA -0.05 -0.01 0.43 -0.75 4.34 3.96 1zzaA9 ALA 29 HB3 -0.04 0.01 0.15 -0.04 1.41 1.49 1zzaA9 LEU 30 H -0.05 0.77 -0.08 -0.55 8.37 8.46 1zzaA9 LEU 30 HA -0.08 -0.03 0.41 -0.75 4.35 3.90 1zzaA9 LEU 30 HB2 -0.07 -0.08 0.10 -0.04 1.64 1.54 1zzaA9 LEU 30 HB3 -0.06 0.27 0.21 -0.04 1.64 2.02 1zzaA9 LEU 30 HG -0.10 0.21 0.04 -0.04 1.64 1.76 1zzaA9 LEU 30 HD13 -0.15 -0.04 -0.15 -0.04 0.93 0.55 1zzaA9 LEU 30 HD23 -0.06 -0.03 0.01 -0.04 0.89 0.77 1zzaA9 ILE 31 H -0.07 0.67 -0.19 -0.55 8.25 8.11 1zzaA9 ILE 31 HA -0.37 -0.01 0.45 -0.75 4.18 3.49 1zzaA9 ILE 31 HB -0.00 0.12 0.26 -0.04 1.89 2.23 1zzaA9 ILE 31 HG12 -0.11 -0.06 0.02 -0.04 1.49 1.30 1zzaA9 ILE 31 HG13 -0.09 0.04 0.05 -0.04 1.21 1.17 1zzaA9 ILE 31 HG23 0.16 -0.01 -0.07 -0.04 0.93 0.97 1zzaA9 ILE 31 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.73 1zzaA9 LEU 32 H -0.01 0.78 0.05 -0.55 8.37 8.65 1zzaA9 LEU 32 HA 0.17 0.13 0.25 -0.75 4.35 4.14 1zzaA9 LEU 32 HB2 -0.03 0.10 0.29 -0.04 1.64 1.96 1zzaA9 LEU 32 HB3 -0.07 0.09 0.10 -0.04 1.64 1.72 1zzaA9 LEU 32 HG 0.05 -0.13 0.37 -0.04 1.64 1.89 1zzaA9 LEU 32 HD13 0.07 0.03 0.13 -0.04 0.93 1.12 1zzaA9 LEU 32 HD23 -0.05 -0.04 0.04 -0.04 0.89 0.80 1zzaA9 GLY 33 H -0.05 0.73 -0.13 -0.55 8.43 8.43 1zzaA9 GLY 33 HA2 -0.01 0.01 0.24 -0.51 4.01 3.75 1zzaA9 GLY 33 HA3 -0.04 0.01 0.23 -0.51 4.01 3.69 1zzaA9 CYS 34 H -0.14 0.59 -0.20 -0.55 8.50 8.20 1zzaA9 CYS 34 HA -0.12 -0.07 0.32 -0.75 4.58 3.95 1zzaA9 CYS 34 HB2 -0.26 0.07 0.18 -0.04 2.97 2.91 1zzaA9 CYS 34 HB3 -0.58 0.05 0.20 -0.04 2.97 2.60 1zzaA9 TRP 35 H -0.07 0.55 -0.40 -0.55 7.97 7.50 1zzaA9 TRP 35 HA 0.01 -0.01 0.45 -0.75 4.62 4.32 1zzaA9 TRP 35 HB2 0.02 0.10 -0.00 -0.04 3.23 3.30 1zzaA9 TRP 35 HB3 0.02 0.01 -0.06 -0.04 3.23 3.16 1zzaA9 TRP 35 HD1 0.01 0.12 -0.04 -0.04 7.22 7.26 1zzaA9 TRP 35 HE1 0.01 -0.07 -0.00 -0.04 10.20 10.09 1zzaA9 TRP 35 HE3 0.01 0.03 0.02 -0.04 7.59 7.62 1zzaA9 TRP 35 HZ2 0.01 -0.04 -0.02 -0.04 7.44 7.35 1zzaA9 TRP 35 HZ3 0.01 -0.04 -0.01 -0.04 7.13 7.04 1zzaA9 TRP 35 HH2 0.01 -0.04 -0.02 -0.04 7.19 7.10 1zzaA9 CYS 36 H 0.24 0.55 -0.13 -0.55 8.50 8.61 1zzaA9 CYS 36 HA 0.13 0.09 0.31 -0.75 4.58 4.36 1zzaA9 CYS 36 HB2 0.12 0.03 0.23 -0.04 2.97 3.31 1zzaA9 CYS 36 HB3 0.18 -0.03 -0.70 -0.04 2.97 2.38 1zzaA9 TYR 37 H 0.23 0.01 -0.05 -0.55 8.29 7.93 1zzaA9 TYR 37 HA 0.05 0.14 0.49 -0.75 4.56 4.49 1zzaA9 TYR 37 HB2 0.04 0.12 -0.34 -0.04 3.06 2.84 1zzaA9 TYR 37 HB3 0.04 -0.22 0.05 -0.04 2.98 2.80 1zzaA9 TYR 37 HD2 0.03 0.02 -0.05 -0.04 7.15 7.11 1zzaA9 TYR 37 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.80 1zzaA9 LEU 38 H 0.26 -0.04 0.08 -0.55 8.37 8.12 1zzaA9 LEU 38 HA 0.09 0.26 0.94 -0.75 4.35 4.88 1zzaA9 LEU 38 HB2 0.21 0.06 -0.00 -0.04 1.64 1.87 1zzaA9 LEU 38 HB3 0.14 -0.20 0.20 -0.04 1.64 1.74 1zzaA9 LEU 38 HG 0.08 0.07 -0.22 -0.04 1.64 1.53 1zzaA9 LEU 38 HD13 0.07 0.02 0.02 -0.04 0.93 0.99 1zzaA9 LEU 38 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 1zzaA9 ARG 39 H 0.09 -0.09 0.13 -0.55 8.46 8.04 1zzaA9 ARG 39 HA -0.00 0.23 0.59 -0.75 4.34 4.41 1zzaA9 ARG 39 HB2 0.01 0.14 -0.04 -0.04 1.90 1.96 1zzaA9 ARG 39 HB3 -0.02 -0.15 -0.04 -0.04 1.80 1.55 1zzaA9 ARG 39 HG2 -0.14 -0.04 -0.05 -0.04 1.67 1.41 1zzaA9 ARG 39 HG3 -0.23 0.13 -0.24 -0.04 1.67 1.30 1zzaA9 ARG 39 HD2 -0.78 0.01 0.03 -0.04 3.22 2.44 1zzaA9 ARG 39 HD3 -0.35 -0.03 -0.05 -0.04 3.22 2.75 1zzaA9 LEU 40 H -0.05 0.02 0.16 -0.55 8.37 7.96 1zzaA9 LEU 40 HA -0.07 -0.01 0.35 -0.75 4.35 3.87 1zzaA9 LEU 40 HB2 0.03 -0.12 -0.37 -0.04 1.64 1.14 1zzaA9 LEU 40 HB3 -0.03 0.13 0.15 -0.04 1.64 1.85 1zzaA9 LEU 40 HG -0.04 -0.04 0.14 -0.04 1.64 1.66 1zzaA9 LEU 40 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1zzaA9 LEU 40 HD23 -0.01 -0.00 0.07 -0.04 0.89 0.91 1zzaA9 GLN 41 H -0.08 0.09 0.19 -0.55 8.47 8.13 1zzaA9 GLN 41 HA -0.10 -0.10 0.36 -0.75 4.36 3.76 1zzaA9 GLN 41 HB2 -0.30 0.13 -0.29 -0.04 2.15 1.65 1zzaA9 GLN 41 HB3 -0.41 0.12 0.10 -0.04 2.02 1.79 1zzaA9 GLN 41 HG2 -0.11 -0.06 0.12 -0.04 2.40 2.31 1zzaA9 GLN 41 HG3 -0.06 -0.03 0.09 -0.04 2.39 2.35 1zzaA9 GLN 41 HE21 0.01 -0.06 0.03 -0.04 6.97 6.91 1zzaA9 GLN 41 HE22 0.12 0.02 0.02 -0.04 7.69 7.81 1zzaA9 ARG 42 H -0.12 -0.11 -0.54 -0.55 8.46 7.15 1zzaA9 ARG 42 HA -0.12 0.21 0.42 -0.75 4.34 4.10 1zzaA9 ARG 42 HB2 -0.10 0.08 0.00 -0.04 1.90 1.84 1zzaA9 ARG 42 HB3 -0.10 -0.17 0.07 -0.04 1.80 1.56 1zzaA9 ARG 42 HG2 -0.11 -0.04 -0.07 -0.04 1.67 1.40 1zzaA9 ARG 42 HG3 -0.14 0.08 -0.52 -0.04 1.67 1.05 1zzaA9 ARG 42 HD2 -0.06 -0.00 -0.03 -0.04 3.22 3.09 1zzaA9 ARG 42 HD3 -0.08 -0.00 -0.06 -0.04 3.22 3.04 1zzaA9 ILE 43 H -0.10 -0.05 -0.03 -0.55 8.25 7.52 1zzaA9 ILE 43 HA -0.13 0.19 0.48 -0.75 4.18 3.96 1zzaA9 ILE 43 HB -0.10 -0.11 0.08 -0.04 1.89 1.71 1zzaA9 ILE 43 HG12 -0.23 0.07 -0.05 -0.04 1.49 1.23 1zzaA9 ILE 43 HG13 -0.14 -0.03 -0.04 -0.04 1.21 0.95 1zzaA9 ILE 43 HG23 -0.06 0.01 -0.22 -0.04 0.93 0.61 1zzaA9 ILE 43 HD13 -0.10 0.03 -0.06 -0.04 0.88 0.71 1zzaA9 SER 44 H -0.07 -0.17 -0.45 -0.55 8.46 7.22 1zzaA9 SER 44 HA -0.04 -0.04 0.24 -0.75 4.49 3.89 1zzaA9 SER 44 HB2 -0.04 0.11 -0.63 -0.04 3.95 3.35 1zzaA9 SER 44 HB3 -0.02 -0.01 0.15 -0.04 3.93 4.01 1zzaA9 GLN 45 H -0.03 -0.04 -0.15 -0.55 8.47 7.69 1zzaA9 GLN 45 HA -0.02 -0.03 0.27 -0.75 4.36 3.83 1zzaA9 GLN 45 HB2 -0.00 0.22 -0.40 -0.04 2.15 1.93 1zzaA9 GLN 45 HB3 -0.00 -0.10 0.20 -0.04 2.02 2.08 1zzaA9 GLN 45 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.39 1zzaA9 GLN 45 HG3 -0.01 -0.06 -0.01 -0.04 2.39 2.27 1zzaA9 GLN 45 HE21 0.00 -0.05 0.03 -0.04 6.97 6.91 1zzaA9 GLN 45 HE22 0.01 0.04 0.01 -0.04 7.69 7.71 1zzaA9 SER 46 H -0.00 0.13 0.27 -0.55 8.46 8.31 1zzaA9 SER 46 HA 0.01 -0.00 0.38 -0.75 4.49 4.12 1zzaA9 SER 46 HB2 0.00 0.27 -0.30 -0.04 3.95 3.88 1zzaA9 SER 46 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 1zzaA9 GLU 47 H 0.00 -0.05 -0.43 -0.55 8.60 7.58 1zzaA9 GLU 47 HA 0.00 0.06 0.31 -0.75 4.29 3.91 1zzaA9 GLU 47 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 1zzaA9 GLU 47 HB3 -0.00 0.04 0.03 -0.04 1.99 2.01 1zzaA9 GLU 47 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1zzaA9 GLU 47 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 1zzaA9 ASP 48 H 0.02 0.14 0.14 -0.55 8.40 8.15 1zzaA9 ASP 48 HA 0.04 -0.01 0.44 -0.75 4.63 4.35 1zzaA9 ASP 48 HB2 0.02 0.01 -0.27 -0.04 2.71 2.43 1zzaA9 ASP 48 HB3 0.02 0.20 0.24 -0.04 2.70 3.11 1zzaA9 GLU 49 H 0.03 0.82 0.13 -0.55 8.60 9.03 1zzaA9 GLU 49 HA 0.03 0.09 0.36 -0.75 4.29 4.02 1zzaA9 GLU 49 HB2 0.07 0.15 -0.32 -0.04 2.09 1.95 1zzaA9 GLU 49 HB3 0.15 -0.13 0.26 -0.04 1.99 2.23 1zzaA9 GLU 49 HG2 0.10 0.00 -0.08 -0.04 2.34 2.31 1zzaA9 GLU 49 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 1zzaA9 GLU 50 H 0.12 0.55 0.30 -0.55 8.60 9.02 1zzaA9 GLU 50 HA -0.08 0.08 0.63 -0.75 4.29 4.17 1zzaA9 GLU 50 HB2 -0.24 -0.01 -0.27 -0.04 2.09 1.53 1zzaA9 GLU 50 HB3 -0.77 0.02 0.23 -0.04 1.99 1.43 1zzaA9 GLU 50 HG2 -0.35 0.02 0.02 -0.04 2.34 1.98 1zzaA9 GLU 50 HG3 -0.20 0.03 0.06 -0.04 2.34 2.19 1zzaA9 SER 51 H 0.01 -0.04 -0.12 -0.55 8.46 7.77 1zzaA9 SER 51 HA 0.08 0.37 0.90 -0.75 4.49 5.08 1zzaA9 SER 51 HB2 0.09 0.18 0.05 -0.04 3.95 4.24 1zzaA9 SER 51 HB3 0.05 -0.31 0.13 -0.04 3.93 3.75 1zzaA9 ILE 52 H 0.02 0.07 0.09 -0.55 8.25 7.87 1zzaA9 ILE 52 HA 0.01 0.11 0.32 -0.75 4.18 3.87 1zzaA9 ILE 52 HB 0.00 0.07 0.02 -0.04 1.89 1.94 1zzaA9 ILE 52 HG12 0.01 -0.18 0.08 -0.04 1.49 1.36 1zzaA9 ILE 52 HG13 -0.00 0.11 -0.12 -0.04 1.21 1.16 1zzaA9 ILE 52 HG23 0.01 0.00 0.03 -0.04 0.93 0.93 1zzaA9 ILE 52 HD13 0.00 0.03 -0.03 -0.04 0.88 0.84 1zzaA9 VAL 53 H -0.01 -0.09 -0.24 -0.55 8.24 7.35 1zzaA9 VAL 53 HA -0.01 0.12 0.44 -0.75 4.13 3.92 1zzaA9 VAL 53 HB -0.02 -0.02 0.04 -0.04 2.12 2.07 1zzaA9 VAL 53 HG13 -0.05 0.00 -0.08 -0.04 0.97 0.80 1zzaA9 VAL 53 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.88 1zzaA9 GLY 54 H -0.03 -0.06 -0.65 -0.55 8.43 7.14 1zzaA9 GLY 54 HA2 -0.05 0.15 0.61 -0.51 4.01 4.22 1zzaA9 GLY 54 HA3 -0.07 0.01 0.19 -0.51 4.01 3.63 1zzaA9 ASP 55 H -0.01 0.31 -0.39 -0.55 8.40 7.75 1zzaA9 ASP 55 HA 0.00 -0.07 0.30 -0.75 4.63 4.12 1zzaA9 ASP 55 HB2 -0.00 0.10 0.09 -0.04 2.71 2.85 1zzaA9 ASP 55 HB3 -0.00 0.00 0.07 -0.04 2.70 2.72 1zzaA9 GLY 56 H 0.01 -0.08 0.17 -0.55 8.43 7.98 1zzaA9 GLY 56 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 1zzaA9 GLY 56 HA3 0.01 0.24 0.75 -0.51 4.01 4.51 1zzaA9 GLU 57 H 0.01 0.05 0.18 -0.55 8.60 8.30 1zzaA9 GLU 57 HA 0.02 -0.01 0.33 -0.75 4.29 3.87 1zzaA9 GLU 57 HB2 0.01 -0.06 -0.22 -0.04 2.09 1.78 1zzaA9 GLU 57 HB3 0.02 0.24 0.16 -0.04 1.99 2.37 1zzaA9 GLU 57 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1zzaA9 GLU 57 HG3 0.01 -0.00 0.19 -0.04 2.34 2.50 1zzaA9 THR 58 H 0.03 -0.07 -0.36 -0.55 8.28 7.33 1zzaA9 THR 58 HA 0.08 0.14 0.46 -0.75 4.39 4.32 1zzaA9 THR 58 HB 0.07 -0.17 0.25 -0.04 4.32 4.43 1zzaA9 THR 58 HG23 0.11 0.01 0.06 -0.04 1.22 1.36 1zzaA9 LYS 59 H 0.03 0.53 -0.13 -0.55 8.42 8.30 1zzaA9 LYS 59 HA 0.02 -0.07 0.34 -0.75 4.32 3.85 1zzaA9 LYS 59 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1zzaA9 LYS 59 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 1zzaA9 LYS 59 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 1zzaA9 LYS 59 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1zzaA9 LYS 59 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 1zzaA9 LYS 59 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1zzaA9 LYS 59 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1zzaA9 LYS 59 HE3 0.00 0.04 -0.04 -0.04 2.99 2.95 1zzaA9 GLU 60 H 0.02 -0.01 0.14 -0.55 8.60 8.20 1zzaA9 GLU 60 HA 0.01 -0.05 0.39 -0.75 4.29 3.89 1zzaA9 GLU 60 HB2 0.00 0.07 -0.66 -0.04 2.09 1.46 1zzaA9 GLU 60 HB3 -0.00 0.09 0.09 -0.04 1.99 2.12 1zzaA9 GLU 60 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.33 1zzaA9 GLU 60 HG3 -0.00 -0.04 0.11 -0.04 2.34 2.37 1zzaA9 PRO 61 HA 0.07 0.05 0.61 -0.51 4.44 4.66 1zzaA9 PRO 61 HB2 0.04 -0.04 0.06 -0.04 2.28 2.29 1zzaA9 PRO 61 HB3 0.03 -0.22 0.26 -0.04 2.02 2.04 1zzaA9 PRO 61 HG2 -0.00 -0.00 0.12 -0.04 2.03 2.11 1zzaA9 PRO 61 HG3 -0.00 0.06 0.13 -0.04 2.03 2.17 1zzaA9 PRO 61 HD2 -0.00 0.15 0.25 -0.04 3.68 4.04 1zzaA9 PRO 61 HD3 0.01 0.10 0.22 -0.04 3.65 3.94 1zzaA9 PHE 62 H 0.21 0.50 0.29 -0.55 8.34 8.79 1zzaA9 PHE 62 HA 0.01 0.17 0.44 -0.75 4.62 4.48 1zzaA9 PHE 62 HB2 0.01 0.11 0.21 -0.04 3.15 3.44 1zzaA9 PHE 62 HB3 0.01 -0.05 0.09 -0.04 3.06 3.07 1zzaA9 PHE 62 HD2 0.01 0.07 0.04 -0.04 7.28 7.36 1zzaA9 PHE 62 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 1zzaA9 PHE 62 HZ 0.00 0.02 -0.00 -0.04 7.32 7.31 1zzaA9 LEU 63 H 0.10 0.10 -0.41 -0.55 8.37 7.62 1zzaA9 LEU 63 HA 0.10 0.04 0.30 -0.75 4.35 4.03 1zzaA9 LEU 63 HB2 0.02 -0.07 -0.01 -0.04 1.64 1.53 1zzaA9 LEU 63 HB3 -0.02 0.05 -0.10 -0.04 1.64 1.53 1zzaA9 LEU 63 HG 0.07 -0.05 -0.03 -0.04 1.64 1.59 1zzaA9 LEU 63 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1zzaA9 LEU 63 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1zzaA9 LEU 64 H -0.04 0.29 -0.42 -0.55 8.37 7.65 1zzaA9 LEU 64 HA -0.02 0.04 0.37 -0.75 4.35 3.99 1zzaA9 LEU 64 HB2 -0.07 0.16 0.12 -0.04 1.64 1.80 1zzaA9 LEU 64 HB3 -0.07 0.04 -0.01 -0.04 1.64 1.56 1zzaA9 LEU 64 HG -0.04 -0.05 0.03 -0.04 1.64 1.55 1zzaA9 LEU 64 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 1zzaA9 LEU 64 HD23 -0.03 0.01 0.01 -0.04 0.89 0.83 1zzaA9 VAL 65 H -0.27 0.27 -0.08 -0.55 8.24 7.60 1zzaA9 VAL 65 HA -0.14 0.08 0.54 -0.75 4.13 3.86 1zzaA9 VAL 65 HB -0.94 0.04 0.07 -0.04 2.12 1.26 1zzaA9 VAL 65 HG13 -0.20 0.00 0.01 -0.04 0.97 0.75 1zzaA9 VAL 65 HG23 -0.40 0.00 0.05 -0.04 0.95 0.57 1zzaA9 GLN 66 H -0.24 0.82 0.05 -0.55 8.47 8.55 1zzaA9 GLN 66 HA 0.10 0.03 0.36 -0.75 4.36 4.10 1zzaA9 GLN 66 HB2 0.17 0.10 -0.22 -0.04 2.15 2.16 1zzaA9 GLN 66 HB3 0.16 0.03 -0.03 -0.04 2.02 2.13 1zzaA9 GLN 66 HG2 0.44 0.01 0.00 -0.04 2.40 2.81 1zzaA9 GLN 66 HG3 0.40 -0.05 -0.09 -0.04 2.39 2.61 1zzaA9 GLN 66 HE21 0.13 -0.02 -0.06 -0.04 6.97 6.98 1zzaA9 GLN 66 HE22 0.09 0.03 -0.05 -0.04 7.69 7.72 1zzaA9 TYR 67 H 0.14 0.73 -0.09 -0.55 8.29 8.51 1zzaA9 TYR 67 HA -0.01 -0.01 0.45 -0.75 4.56 4.24 1zzaA9 TYR 67 HB2 -0.02 0.05 0.15 -0.04 3.06 3.21 1zzaA9 TYR 67 HB3 -0.03 0.04 0.09 -0.04 2.98 3.04 1zzaA9 TYR 67 HD2 -0.02 0.00 -0.06 -0.04 7.15 7.04 1zzaA9 TYR 67 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.78 1zzaA9 SER 68 H 0.07 0.45 -0.17 -0.55 8.46 8.26 1zzaA9 SER 68 HA -0.01 -0.03 0.39 -0.75 4.49 4.09 1zzaA9 SER 68 HB2 -0.04 -0.00 0.28 -0.04 3.95 4.14 1zzaA9 SER 68 HB3 -0.03 -0.07 0.08 -0.04 3.93 3.87 1zzaA9 ALA 69 H -0.04 0.61 -0.39 -0.55 8.40 8.03 1zzaA9 ALA 69 HA -0.04 0.06 0.65 -0.75 4.34 4.26 1zzaA9 ALA 69 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1zzaA9 LYS 70 H -0.05 0.80 0.17 -0.55 8.42 8.79 1zzaA9 LYS 70 HA -0.05 -0.03 0.44 -0.75 4.32 3.92 1zzaA9 LYS 70 HB2 -0.13 0.03 0.18 -0.04 1.87 1.91 1zzaA9 LYS 70 HB3 -0.07 -0.07 0.04 -0.04 1.79 1.65 1zzaA9 LYS 70 HG2 0.01 0.02 0.20 -0.04 1.46 1.66 1zzaA9 LYS 70 HG3 0.04 -0.11 -0.01 -0.04 1.46 1.34 1zzaA9 LYS 70 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1zzaA9 LYS 70 HD3 -0.01 -0.03 0.04 -0.04 1.68 1.63 1zzaA9 LYS 70 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.94 1zzaA9 LYS 70 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1zzaA9 GLY 71 H -0.27 0.72 -0.06 -0.55 8.43 8.27 1zzaA9 GLY 71 HA2 -0.31 -0.04 0.36 -0.51 4.01 3.51 1zzaA9 GLY 71 HA3 -0.30 0.10 0.31 -0.51 4.01 3.61 1zzaA9 PRO 72 HA -0.06 0.02 0.43 -0.51 4.44 4.32 1zzaA9 PRO 72 HB2 -0.04 0.00 0.01 -0.04 2.28 2.22 1zzaA9 PRO 72 HB3 -0.04 -0.01 0.11 -0.04 2.02 2.03 1zzaA9 PRO 72 HG2 -0.05 0.12 0.18 -0.04 2.03 2.24 1zzaA9 PRO 72 HG3 -0.05 0.08 0.19 -0.04 2.03 2.22 1zzaA9 PRO 72 HD2 -0.11 0.01 -0.56 -0.04 3.68 2.98 1zzaA9 PRO 72 HD3 -0.09 0.05 0.11 -0.04 3.65 3.68 1zzaA9 CYS 73 H -0.06 0.62 -0.20 -0.55 8.50 8.31 1zzaA9 CYS 73 HA -0.03 -0.02 0.43 -0.75 4.58 4.21 1zzaA9 CYS 73 HB2 -0.03 0.27 0.16 -0.04 2.97 3.33 1zzaA9 CYS 73 HB3 -0.04 -0.02 0.16 -0.04 2.97 3.03 1zzaA9 VAL 74 H -0.07 1.11 -0.03 -0.55 8.24 8.70 1zzaA9 VAL 74 HA -0.03 -0.02 0.48 -0.75 4.13 3.80 1zzaA9 VAL 74 HB -0.09 0.21 0.20 -0.04 2.12 2.40 1zzaA9 VAL 74 HG13 -0.04 -0.04 -0.06 -0.04 0.97 0.79 1zzaA9 VAL 74 HG23 -0.05 -0.04 0.01 -0.04 0.95 0.83 1zzaA9 GLU 75 H -0.07 0.73 -0.01 -0.55 8.60 8.71 1zzaA9 GLU 75 HA -0.04 -0.02 0.40 -0.75 4.29 3.88 1zzaA9 GLU 75 HB2 -0.04 -0.06 0.10 -0.04 2.09 2.05 1zzaA9 GLU 75 HB3 -0.06 0.26 0.27 -0.04 1.99 2.42 1zzaA9 GLU 75 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.21 1zzaA9 GLU 75 HG3 -0.04 0.12 -0.17 -0.04 2.34 2.21 1zzaA9 ARG 76 H -0.04 0.71 -0.23 -0.55 8.46 8.34 1zzaA9 ARG 76 HA -0.05 -0.02 0.41 -0.75 4.34 3.93 1zzaA9 ARG 76 HB2 -0.04 0.26 0.28 -0.04 1.90 2.36 1zzaA9 ARG 76 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.71 1zzaA9 ARG 76 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.62 1zzaA9 ARG 76 HG3 -0.03 -0.04 0.00 -0.04 1.67 1.56 1zzaA9 ARG 76 HD2 -0.05 -0.02 0.00 -0.04 3.22 3.11 1zzaA9 ARG 76 HD3 -0.06 -0.01 0.07 -0.04 3.22 3.18 1zzaA9 LYS 77 H -0.03 0.68 -0.01 -0.55 8.42 8.50 1zzaA9 LYS 77 HA -0.02 0.02 0.39 -0.75 4.32 3.95 1zzaA9 LYS 77 HB2 -0.02 0.13 0.28 -0.04 1.87 2.22 1zzaA9 LYS 77 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.72 1zzaA9 LYS 77 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.43 1zzaA9 LYS 77 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 1zzaA9 LYS 77 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.60 1zzaA9 LYS 77 HD3 -0.00 0.06 0.03 -0.04 1.68 1.73 1zzaA9 LYS 77 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1zzaA9 LYS 77 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1zzaA9 ALA 78 H -0.02 0.83 -0.07 -0.55 8.40 8.59 1zzaA9 ALA 78 HA -0.01 -0.01 0.38 -0.75 4.34 3.94 1zzaA9 ALA 78 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 1zzaA9 LYS 79 H -0.03 0.68 -0.15 -0.55 8.42 8.36 1zzaA9 LYS 79 HA -0.02 -0.02 0.49 -0.75 4.32 4.02 1zzaA9 LYS 79 HB2 -0.05 0.12 0.26 -0.04 1.87 2.16 1zzaA9 LYS 79 HB3 -0.04 -0.09 0.05 -0.04 1.79 1.67 1zzaA9 LYS 79 HG2 -0.02 -0.04 0.11 -0.04 1.46 1.47 1zzaA9 LYS 79 HG3 -0.03 -0.07 0.01 -0.04 1.46 1.33 1zzaA9 LYS 79 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1zzaA9 LYS 79 HD3 -0.02 -0.01 0.06 -0.04 1.68 1.67 1zzaA9 LYS 79 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1zzaA9 LYS 79 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1zzaA9 LEU 80 H -0.06 0.76 -0.04 -0.55 8.37 8.48 1zzaA9 LEU 80 HA -0.20 -0.05 0.40 -0.75 4.35 3.75 1zzaA9 LEU 80 HB2 -0.12 0.05 0.12 -0.04 1.64 1.65 1zzaA9 LEU 80 HB3 -0.04 0.09 0.10 -0.04 1.64 1.76 1zzaA9 LEU 80 HG -0.16 0.05 0.00 -0.04 1.64 1.49 1zzaA9 LEU 80 HD13 -0.37 -0.04 -0.03 -0.04 0.93 0.45 1zzaA9 LEU 80 HD23 0.04 0.01 -0.32 -0.04 0.89 0.58 1zzaA9 MET 81 H -0.01 0.58 -0.25 -0.55 8.47 8.25 1zzaA9 MET 81 HA 0.05 0.02 0.52 -0.75 4.52 4.35 1zzaA9 MET 81 HB2 0.01 0.19 0.11 -0.04 2.15 2.42 1zzaA9 MET 81 HB3 0.01 -0.01 0.04 -0.04 2.03 2.03 1zzaA9 MET 81 HG2 0.02 -0.05 0.04 -0.04 2.63 2.59 1zzaA9 MET 81 HG3 0.02 -0.00 0.05 -0.04 2.56 2.59 1zzaA9 MET 81 HE3 0.01 -0.02 -0.00 -0.04 2.10 2.05 1zzaA9 THR 82 H 0.01 0.40 -0.25 -0.55 8.28 7.89 1zzaA9 THR 82 HA 0.01 -0.07 0.39 -0.75 4.39 3.97 1zzaA9 THR 82 HB 0.01 0.31 0.25 -0.04 4.32 4.84 1zzaA9 THR 82 HG23 0.01 -0.05 -0.09 -0.04 1.22 1.04 1zzaA9 PRO 83 HA 0.03 0.03 0.39 -0.51 4.44 4.38 1zzaA9 PRO 83 HB2 0.07 -0.06 0.05 -0.04 2.28 2.30 1zzaA9 PRO 83 HB3 0.05 -0.03 0.10 -0.04 2.02 2.10 1zzaA9 PRO 83 HG2 0.16 0.08 -0.01 -0.04 2.03 2.22 1zzaA9 PRO 83 HG3 0.13 -0.01 0.06 -0.04 2.03 2.16 1zzaA9 PRO 83 HD2 0.04 0.09 -0.65 -0.04 3.68 3.12 1zzaA9 PRO 83 HD3 0.03 0.12 0.12 -0.04 3.65 3.87 1zzaA9 ASN 84 H 0.04 0.56 -0.79 -0.55 8.53 7.80 1zzaA9 ASN 84 HA 0.02 0.04 0.33 -0.75 4.76 4.40 1zzaA9 ASN 84 HB2 0.01 0.06 -0.45 -0.04 2.88 2.46 1zzaA9 ASN 84 HB3 0.01 -0.05 0.18 -0.04 2.79 2.89 1zzaA9 ASN 84 HD21 0.01 -0.03 0.16 -0.04 7.03 7.13 1zzaA9 ASN 84 HD22 0.01 -0.07 0.07 -0.04 7.74 7.70 1zzaA9 GLY 85 H 0.05 0.13 -0.59 -0.55 8.43 7.47 1zzaA9 GLY 85 HA2 -0.02 0.16 0.90 -0.51 4.01 4.53 1zzaA9 GLY 85 HA3 -0.04 -0.02 0.31 -0.51 4.01 3.75 1zzaA9 PRO 86 HA 0.02 0.50 0.15 -0.51 4.44 4.59 1zzaA9 PRO 86 HB2 -0.00 -0.03 -0.11 -0.04 2.28 2.09 1zzaA9 PRO 86 HB3 0.02 0.08 0.01 -0.04 2.02 2.09 1zzaA9 PRO 86 HG2 -0.01 -0.02 -0.03 -0.04 2.03 1.93 1zzaA9 PRO 86 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 1zzaA9 PRO 86 HD2 -0.01 0.16 0.17 -0.04 3.68 3.96 1zzaA9 PRO 86 HD3 0.01 0.14 -0.44 -0.04 3.65 3.32 1zzaA9 GLU 87 H -0.06 0.12 -0.45 -0.55 8.60 7.66 1zzaA9 GLU 87 HA -0.04 0.03 0.27 -0.75 4.29 3.79 1zzaA9 GLU 87 HB2 -0.07 -0.00 -0.01 -0.04 2.09 1.97 1zzaA9 GLU 87 HB3 -0.05 0.01 -0.01 -0.04 1.99 1.90 1zzaA9 GLU 87 HG2 -0.03 -0.00 0.01 -0.04 2.34 2.28 1zzaA9 GLU 87 HG3 -0.03 -0.01 -0.00 -0.04 2.34 2.25 1zzaA9 VAL 88 H -0.24 0.23 -0.42 -0.55 8.24 7.25 1zzaA9 VAL 88 HA -0.12 0.08 0.65 -0.75 4.13 3.98 1zzaA9 VAL 88 HB -0.87 0.13 0.09 -0.04 2.12 1.42 1zzaA9 VAL 88 HG13 -0.07 -0.02 0.00 -0.04 0.97 0.85 1zzaA9 VAL 88 HG23 -0.14 -0.04 -0.06 -0.04 0.95 0.66 1zzaA9 HIS 89 H -0.40 0.19 -0.10 -0.55 8.41 7.56 1zzaA9 HIS 89 HA -0.00 0.01 0.53 -0.75 4.63 4.41 1zzaA9 HIS 89 HB2 -0.00 -0.04 -0.04 -0.04 3.26 3.14 1zzaA9 HIS 89 HB3 -0.00 0.09 -0.04 -0.04 3.20 3.20 1zzaA9 HIS 89 HD2 -0.00 0.01 -0.16 -0.04 6.97 6.78 1zzaA9 HIS 89 HE1 -0.00 0.02 0.06 -0.04 7.75 7.79 1zzaA9 GLY 90 H 0.07 0.11 0.01 -0.55 8.43 8.08 1zzaA9 GLY 90 HA2 0.06 0.19 0.56 -0.51 4.01 4.31 1zzaA9 GLY 90 HA3 0.03 0.02 0.17 -0.51 4.01 3.73