============================================================================= 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 2.237 -35.883 -7.471 -99.200 -91.000 TRP 35 1.040 6.705 7.912 3.912 -99.200 -91.000 TRP6 35 1.020 8.158 6.013 3.748 -99.200 -91.000 TYR 37 0.840 0.622 2.960 -2.670 -99.200 -91.000 PHE 62 1.000 3.995 2.241 -22.519 -99.200 -91.000 TYR 67 0.840 4.265 2.868 -8.957 -99.200 -91.000 HIS 89 0.900 16.954 11.188 8.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzaA1 GLY 1 HA2 -0.18 -0.08 0.21 -0.51 4.01 3.45 1zzaA1 GLY 1 HA3 -0.22 0.00 0.12 -0.51 4.01 3.40 1zzaA1 SER 2 H -0.08 0.10 0.08 -0.55 8.46 8.01 1zzaA1 SER 2 HA 0.03 -0.13 0.54 -0.75 4.49 4.18 1zzaA1 SER 2 HB2 0.04 -0.17 0.09 -0.04 3.95 3.86 1zzaA1 SER 2 HB3 -0.00 0.01 0.13 -0.04 3.93 4.02 1zzaA1 MET 3 H 0.04 -0.03 0.05 -0.55 8.47 7.98 1zzaA1 MET 3 HA -0.01 0.19 0.64 -0.75 4.52 4.59 1zzaA1 MET 3 HB2 0.03 -0.11 0.23 -0.04 2.15 2.27 1zzaA1 MET 3 HB3 0.01 0.04 0.14 -0.04 2.03 2.18 1zzaA1 MET 3 HG2 -0.00 0.12 -0.14 -0.04 2.63 2.56 1zzaA1 MET 3 HG3 0.06 -0.02 0.05 -0.04 2.56 2.61 1zzaA1 MET 3 HE3 0.03 0.02 -0.01 -0.04 2.10 2.09 1zzaA1 SER 4 H -0.00 0.38 -0.09 -0.55 8.46 8.19 1zzaA1 SER 4 HA -0.00 0.03 0.38 -0.75 4.49 4.14 1zzaA1 SER 4 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 1zzaA1 SER 4 HB3 0.00 0.23 -0.01 -0.04 3.93 4.11 1zzaA1 ILE 5 H 0.01 0.81 0.12 -0.55 8.25 8.64 1zzaA1 ILE 5 HA 0.01 0.16 0.49 -0.75 4.18 4.09 1zzaA1 ILE 5 HB 0.01 -0.16 0.16 -0.04 1.89 1.87 1zzaA1 ILE 5 HG12 0.01 0.01 0.07 -0.04 1.49 1.54 1zzaA1 ILE 5 HG13 0.01 0.35 0.22 -0.04 1.21 1.75 1zzaA1 ILE 5 HG23 0.01 0.01 0.02 -0.04 0.93 0.92 1zzaA1 ILE 5 HD13 0.03 -0.06 -0.15 -0.04 0.88 0.65 1zzaA1 MET 6 H 0.02 0.17 0.02 -0.55 8.47 8.12 1zzaA1 MET 6 HA 0.04 0.22 0.88 -0.75 4.52 4.91 1zzaA1 MET 6 HB2 0.02 0.01 0.04 -0.04 2.15 2.17 1zzaA1 MET 6 HB3 0.02 -0.07 0.17 -0.04 2.03 2.12 1zzaA1 MET 6 HG2 0.03 -0.01 -0.04 -0.04 2.63 2.57 1zzaA1 MET 6 HG3 0.02 0.15 -0.27 -0.04 2.56 2.41 1zzaA1 MET 6 HE3 0.01 0.02 -0.04 -0.04 2.10 2.05 1zzaA1 ASP 7 H 0.06 0.14 -0.15 -0.55 8.40 7.91 1zzaA1 ASP 7 HA 0.02 0.08 0.48 -0.75 4.63 4.46 1zzaA1 ASP 7 HB2 0.05 0.09 0.08 -0.04 2.71 2.89 1zzaA1 ASP 7 HB3 0.05 0.00 0.12 -0.04 2.70 2.83 1zzaA1 HIS 8 H 0.18 -0.01 -0.16 -0.55 8.41 7.88 1zzaA1 HIS 8 HA 0.00 0.14 0.45 -0.75 4.63 4.47 1zzaA1 HIS 8 HB2 0.00 -0.12 -0.21 -0.04 3.26 2.90 1zzaA1 HIS 8 HB3 0.00 0.01 0.01 -0.04 3.20 3.18 1zzaA1 HIS 8 HD2 0.00 -0.06 0.00 -0.04 6.97 6.87 1zzaA1 HIS 8 HE1 0.00 -0.07 -0.01 -0.04 7.75 7.63 1zzaA1 SER 9 H 0.04 0.25 -0.93 -0.55 8.46 7.28 1zzaA1 SER 9 HA 0.03 0.23 0.80 -0.75 4.49 4.80 1zzaA1 SER 9 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 1zzaA1 SER 9 HB3 0.04 -0.10 -0.07 -0.04 3.93 3.75 1zzaA1 PRO 10 HA -0.01 0.14 0.45 -0.51 4.44 4.51 1zzaA1 PRO 10 HB2 0.00 -0.08 0.26 -0.04 2.28 2.42 1zzaA1 PRO 10 HB3 -0.00 0.10 0.13 -0.04 2.02 2.21 1zzaA1 PRO 10 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1zzaA1 PRO 10 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 1zzaA1 PRO 10 HD2 0.01 0.11 0.14 -0.04 3.68 3.90 1zzaA1 PRO 10 HD3 0.01 0.22 0.19 -0.04 3.65 4.02 1zzaA1 THR 11 H 0.00 0.71 -0.62 -0.55 8.28 7.83 1zzaA1 THR 11 HA 0.00 0.05 0.40 -0.75 4.39 4.09 1zzaA1 THR 11 HB 0.01 0.22 0.13 -0.04 4.32 4.64 1zzaA1 THR 11 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 1zzaA1 THR 12 H -0.01 0.25 -0.05 -0.55 8.28 7.93 1zzaA1 THR 12 HA -0.00 0.08 0.39 -0.75 4.39 4.11 1zzaA1 THR 12 HB -0.01 0.05 0.01 -0.04 4.32 4.33 1zzaA1 THR 12 HG23 -0.01 0.03 0.06 -0.04 1.22 1.26 1zzaA1 GLY 13 H -0.00 0.07 -0.42 -0.55 8.43 7.53 1zzaA1 GLY 13 HA2 -0.00 0.08 0.48 -0.51 4.01 4.06 1zzaA1 GLY 13 HA3 -0.00 0.08 0.31 -0.51 4.01 3.89 1zzaA1 VAL 14 H 0.00 0.73 0.07 -0.55 8.24 8.50 1zzaA1 VAL 14 HA 0.00 0.01 0.38 -0.75 4.13 3.77 1zzaA1 VAL 14 HB 0.00 0.03 0.21 -0.04 2.12 2.32 1zzaA1 VAL 14 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 1zzaA1 VAL 14 HG23 0.00 0.05 0.03 -0.04 0.95 0.99 1zzaA1 VAL 15 H 0.00 0.69 -0.28 -0.55 8.24 8.11 1zzaA1 VAL 15 HA 0.00 0.01 0.46 -0.75 4.13 3.85 1zzaA1 VAL 15 HB 0.00 0.09 0.20 -0.04 2.12 2.38 1zzaA1 VAL 15 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.82 1zzaA1 VAL 15 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 1zzaA1 THR 16 H 0.00 0.56 -0.13 -0.55 8.28 8.16 1zzaA1 THR 16 HA 0.00 -0.01 0.44 -0.75 4.39 4.07 1zzaA1 THR 16 HB 0.00 0.05 0.34 -0.04 4.32 4.68 1zzaA1 THR 16 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 1zzaA1 VAL 17 H 0.00 0.82 0.00 -0.55 8.24 8.52 1zzaA1 VAL 17 HA 0.01 0.01 0.45 -0.75 4.13 3.85 1zzaA1 VAL 17 HB 0.01 -0.04 0.07 -0.04 2.12 2.11 1zzaA1 VAL 17 HG13 0.00 -0.03 0.02 -0.04 0.97 0.93 1zzaA1 VAL 17 HG23 0.00 0.04 0.06 -0.04 0.95 1.01 1zzaA1 ILE 18 H 0.00 0.49 -0.31 -0.55 8.25 7.89 1zzaA1 ILE 18 HA 0.01 -0.01 0.49 -0.75 4.18 3.91 1zzaA1 ILE 18 HB 0.00 0.12 0.30 -0.04 1.89 2.28 1zzaA1 ILE 18 HG12 0.00 0.09 0.11 -0.04 1.49 1.66 1zzaA1 ILE 18 HG13 0.00 -0.07 0.01 -0.04 1.21 1.11 1zzaA1 ILE 18 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1zzaA1 ILE 18 HD13 0.01 -0.02 0.03 -0.04 0.88 0.85 1zzaA1 VAL 19 H 0.00 0.77 -0.05 -0.55 8.24 8.42 1zzaA1 VAL 19 HA 0.00 -0.01 0.45 -0.75 4.13 3.82 1zzaA1 VAL 19 HB 0.00 0.14 0.26 -0.04 2.12 2.49 1zzaA1 VAL 19 HG13 0.00 -0.03 -0.03 -0.04 0.97 0.88 1zzaA1 VAL 19 HG23 0.00 -0.04 0.03 -0.04 0.95 0.90 1zzaA1 ILE 20 H 0.01 0.65 -0.10 -0.55 8.25 8.26 1zzaA1 ILE 20 HA 0.01 0.01 0.42 -0.75 4.18 3.87 1zzaA1 ILE 20 HB 0.01 0.07 0.24 -0.04 1.89 2.17 1zzaA1 ILE 20 HG12 0.01 0.17 0.13 -0.04 1.49 1.76 1zzaA1 ILE 20 HG13 0.01 -0.05 0.00 -0.04 1.21 1.12 1zzaA1 ILE 20 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 1zzaA1 ILE 20 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 1zzaA1 LEU 21 H 0.01 0.73 -0.12 -0.55 8.37 8.44 1zzaA1 LEU 21 HA 0.02 -0.02 0.42 -0.75 4.35 4.01 1zzaA1 LEU 21 HB2 0.01 0.13 0.32 -0.04 1.64 2.06 1zzaA1 LEU 21 HB3 0.01 -0.07 0.04 -0.04 1.64 1.59 1zzaA1 LEU 21 HG 0.01 0.00 0.10 -0.04 1.64 1.71 1zzaA1 LEU 21 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.78 1zzaA1 LEU 21 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 1zzaA1 ILE 22 H 0.01 0.86 -0.06 -0.55 8.25 8.51 1zzaA1 ILE 22 HA 0.01 -0.05 0.40 -0.75 4.18 3.79 1zzaA1 ILE 22 HB 0.01 0.14 0.27 -0.04 1.89 2.27 1zzaA1 ILE 22 HG12 0.00 -0.07 0.06 -0.04 1.49 1.44 1zzaA1 ILE 22 HG13 0.01 0.04 0.11 -0.04 1.21 1.33 1zzaA1 ILE 22 HG23 0.00 -0.03 -0.09 -0.04 0.93 0.77 1zzaA1 ILE 22 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 1zzaA1 ALA 23 H 0.01 0.70 -0.21 -0.55 8.40 8.35 1zzaA1 ALA 23 HA 0.01 -0.03 0.44 -0.75 4.34 4.00 1zzaA1 ALA 23 HB3 0.01 0.06 0.15 -0.04 1.41 1.60 1zzaA1 ILE 24 H 0.02 0.80 0.01 -0.55 8.25 8.53 1zzaA1 ILE 24 HA 0.04 -0.01 0.42 -0.75 4.18 3.87 1zzaA1 ILE 24 HB 0.03 0.12 0.28 -0.04 1.89 2.28 1zzaA1 ILE 24 HG12 0.04 -0.04 0.05 -0.04 1.49 1.50 1zzaA1 ILE 24 HG13 0.03 0.12 0.11 -0.04 1.21 1.42 1zzaA1 ILE 24 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 1zzaA1 ILE 24 HD13 0.03 -0.04 -0.07 -0.04 0.88 0.76 1zzaA1 ALA 25 H 0.02 0.82 -0.05 -0.55 8.40 8.65 1zzaA1 ALA 25 HA 0.04 -0.04 0.40 -0.75 4.34 3.99 1zzaA1 ALA 25 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1zzaA1 ALA 26 H 0.01 0.77 -0.09 -0.55 8.40 8.54 1zzaA1 ALA 26 HA -0.01 -0.05 0.42 -0.75 4.34 3.95 1zzaA1 ALA 26 HB3 -0.00 0.03 0.16 -0.04 1.41 1.56 1zzaA1 LEU 27 H 0.01 0.81 -0.08 -0.55 8.37 8.56 1zzaA1 LEU 27 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 1zzaA1 LEU 27 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 1zzaA1 LEU 27 HB3 0.03 0.15 0.27 -0.04 1.64 2.04 1zzaA1 LEU 27 HG 0.03 -0.08 -0.06 -0.04 1.64 1.48 1zzaA1 LEU 27 HD13 0.05 -0.00 -0.00 -0.04 0.93 0.93 1zzaA1 LEU 27 HD23 0.07 0.01 -0.06 -0.04 0.89 0.87 1zzaA1 GLY 28 H 0.01 0.82 -0.04 -0.55 8.43 8.67 1zzaA1 GLY 28 HA2 -0.22 -0.01 0.39 -0.51 4.01 3.65 1zzaA1 GLY 28 HA3 0.04 0.04 0.33 -0.51 4.01 3.90 1zzaA1 ALA 29 H -0.03 0.79 -0.14 -0.55 8.40 8.47 1zzaA1 ALA 29 HA -0.05 -0.06 0.42 -0.75 4.34 3.91 1zzaA1 ALA 29 HB3 -0.02 0.07 0.14 -0.04 1.41 1.55 1zzaA1 LEU 30 H -0.07 0.79 -0.05 -0.55 8.37 8.50 1zzaA1 LEU 30 HA -0.11 -0.04 0.41 -0.75 4.35 3.86 1zzaA1 LEU 30 HB2 -0.06 0.18 0.30 -0.04 1.64 2.01 1zzaA1 LEU 30 HB3 -0.11 -0.03 0.04 -0.04 1.64 1.50 1zzaA1 LEU 30 HG -0.06 -0.03 0.07 -0.04 1.64 1.58 1zzaA1 LEU 30 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1zzaA1 LEU 30 HD23 -0.10 -0.02 0.03 -0.04 0.89 0.77 1zzaA1 ILE 31 H -0.15 0.70 -0.18 -0.55 8.25 8.07 1zzaA1 ILE 31 HA 0.05 0.04 0.45 -0.75 4.18 3.96 1zzaA1 ILE 31 HB -0.41 0.13 0.19 -0.04 1.89 1.77 1zzaA1 ILE 31 HG12 0.30 -0.02 0.00 -0.04 1.49 1.73 1zzaA1 ILE 31 HG13 0.02 0.14 0.04 -0.04 1.21 1.38 1zzaA1 ILE 31 HG23 0.01 -0.04 -0.10 -0.04 0.93 0.77 1zzaA1 ILE 31 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.84 1zzaA1 LEU 32 H -0.30 0.73 -0.09 -0.55 8.37 8.17 1zzaA1 LEU 32 HA 0.01 -0.16 0.39 -0.75 4.35 3.84 1zzaA1 LEU 32 HB2 -0.08 0.04 0.08 -0.04 1.64 1.64 1zzaA1 LEU 32 HB3 -0.05 0.11 0.22 -0.04 1.64 1.88 1zzaA1 LEU 32 HG 0.12 -0.08 -0.04 -0.04 1.64 1.60 1zzaA1 LEU 32 HD13 0.22 -0.02 -0.06 -0.04 0.93 1.04 1zzaA1 LEU 32 HD23 0.03 0.00 -0.18 -0.04 0.89 0.70 1zzaA1 GLY 33 H -0.09 0.82 0.02 -0.55 8.43 8.63 1zzaA1 GLY 33 HA2 -0.04 0.03 0.50 -0.51 4.01 3.99 1zzaA1 GLY 33 HA3 -0.08 0.04 0.32 -0.51 4.01 3.78 1zzaA1 CYS 34 H -0.20 0.57 -0.05 -0.55 8.50 8.28 1zzaA1 CYS 34 HA -0.30 0.07 0.60 -0.75 4.58 4.20 1zzaA1 CYS 34 HB2 -0.46 0.32 0.25 -0.04 2.97 3.04 1zzaA1 CYS 34 HB3 -1.24 -0.02 0.01 -0.04 2.97 1.68 1zzaA1 TRP 35 H -0.01 0.45 -0.07 -0.55 7.97 7.79 1zzaA1 TRP 35 HA 0.00 0.22 0.88 -0.75 4.62 4.96 1zzaA1 TRP 35 HB2 -0.02 0.14 0.13 -0.04 3.23 3.44 1zzaA1 TRP 35 HB3 0.02 -0.28 0.24 -0.04 3.23 3.17 1zzaA1 TRP 35 HD1 -0.00 -0.02 0.12 -0.04 7.22 7.28 1zzaA1 TRP 35 HE1 -0.01 -0.02 -0.02 -0.04 10.20 10.11 1zzaA1 TRP 35 HE3 -0.03 -0.06 -0.01 -0.04 7.59 7.45 1zzaA1 TRP 35 HZ2 -0.00 0.01 -0.07 -0.04 7.44 7.34 1zzaA1 TRP 35 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.07 1zzaA1 TRP 35 HH2 0.00 0.25 -0.01 -0.04 7.19 7.39 1zzaA1 CYS 36 H 0.08 0.36 -0.18 -0.55 8.50 8.21 1zzaA1 CYS 36 HA 0.10 0.23 0.46 -0.75 4.58 4.62 1zzaA1 CYS 36 HB2 0.13 -0.02 -0.53 -0.04 2.97 2.51 1zzaA1 CYS 36 HB3 0.11 -0.05 0.19 -0.04 2.97 3.18 1zzaA1 TYR 37 H 0.15 0.46 -0.39 -0.55 8.29 7.95 1zzaA1 TYR 37 HA 0.14 0.03 0.04 -0.75 4.56 4.02 1zzaA1 TYR 37 HB2 0.06 -0.05 -0.50 -0.04 3.06 2.53 1zzaA1 TYR 37 HB3 0.05 -0.15 0.15 -0.04 2.98 2.99 1zzaA1 TYR 37 HD2 0.07 0.04 -0.04 -0.04 7.15 7.18 1zzaA1 TYR 37 HE2 0.06 0.03 -0.04 -0.04 6.85 6.85 1zzaA1 LEU 38 H 0.23 0.50 -0.43 -0.55 8.37 8.12 1zzaA1 LEU 38 HA 0.12 0.14 0.89 -0.75 4.35 4.74 1zzaA1 LEU 38 HB2 0.10 0.18 -0.10 -0.04 1.64 1.78 1zzaA1 LEU 38 HB3 0.12 0.10 0.10 -0.04 1.64 1.91 1zzaA1 LEU 38 HG 0.04 -0.23 -0.22 -0.04 1.64 1.19 1zzaA1 LEU 38 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1zzaA1 LEU 38 HD23 0.05 0.02 0.02 -0.04 0.89 0.94 1zzaA1 ARG 39 H 0.17 0.54 0.24 -0.55 8.46 8.86 1zzaA1 ARG 39 HA -0.19 0.04 0.35 -0.75 4.34 3.79 1zzaA1 ARG 39 HB2 -0.23 -0.08 -0.13 -0.04 1.90 1.42 1zzaA1 ARG 39 HB3 -0.30 0.17 -0.13 -0.04 1.80 1.50 1zzaA1 ARG 39 HG2 -0.85 0.03 0.12 -0.04 1.67 0.93 1zzaA1 ARG 39 HG3 -3.09 -0.01 0.04 -0.04 1.67 -1.43 1zzaA1 ARG 39 HD2 -1.61 0.04 -0.01 -0.04 3.22 1.60 1zzaA1 ARG 39 HD3 -0.82 -0.04 -0.05 -0.04 3.22 2.28 1zzaA1 LEU 40 H 0.00 -0.01 -0.28 -0.55 8.37 7.54 1zzaA1 LEU 40 HA -0.01 -0.10 0.25 -0.75 4.35 3.74 1zzaA1 LEU 40 HB2 -0.07 -0.06 -0.50 -0.04 1.64 0.97 1zzaA1 LEU 40 HB3 -0.06 0.09 0.24 -0.04 1.64 1.86 1zzaA1 LEU 40 HG -0.00 -0.05 0.02 -0.04 1.64 1.56 1zzaA1 LEU 40 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1zzaA1 LEU 40 HD23 -0.02 0.02 0.00 -0.04 0.89 0.85 1zzaA1 GLN 41 H -0.01 0.02 -0.13 -0.55 8.47 7.80 1zzaA1 GLN 41 HA -0.05 0.17 0.49 -0.75 4.36 4.22 1zzaA1 GLN 41 HB2 0.01 0.28 0.13 -0.04 2.15 2.52 1zzaA1 GLN 41 HB3 0.01 -0.14 -0.00 -0.04 2.02 1.85 1zzaA1 GLN 41 HG2 0.00 -0.09 0.03 -0.04 2.40 2.30 1zzaA1 GLN 41 HG3 -0.03 0.01 0.13 -0.04 2.39 2.45 1zzaA1 GLN 41 HE21 0.07 -0.06 0.02 -0.04 6.97 6.96 1zzaA1 GLN 41 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.67 1zzaA1 ARG 42 H -0.01 -0.04 -0.31 -0.55 8.46 7.55 1zzaA1 ARG 42 HA -0.01 0.21 0.48 -0.75 4.34 4.27 1zzaA1 ARG 42 HB2 0.00 -0.02 -0.39 -0.04 1.90 1.45 1zzaA1 ARG 42 HB3 0.00 -0.22 0.15 -0.04 1.80 1.69 1zzaA1 ARG 42 HG2 0.00 -0.07 0.08 -0.04 1.67 1.64 1zzaA1 ARG 42 HG3 -0.01 0.13 0.17 -0.04 1.67 1.92 1zzaA1 ARG 42 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.09 1zzaA1 ARG 42 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1zzaA1 ILE 43 H 0.00 0.14 0.11 -0.55 8.25 7.95 1zzaA1 ILE 43 HA 0.00 0.10 0.37 -0.75 4.18 3.90 1zzaA1 ILE 43 HB 0.00 -0.07 0.17 -0.04 1.89 1.94 1zzaA1 ILE 43 HG12 0.00 -0.00 0.04 -0.04 1.49 1.49 1zzaA1 ILE 43 HG13 0.00 -0.01 0.03 -0.04 1.21 1.19 1zzaA1 ILE 43 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.73 1zzaA1 ILE 43 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 1zzaA1 SER 44 H 0.01 -0.11 -0.38 -0.55 8.46 7.44 1zzaA1 SER 44 HA 0.02 -0.05 0.27 -0.75 4.49 3.97 1zzaA1 SER 44 HB2 0.01 0.02 -0.24 -0.04 3.95 3.70 1zzaA1 SER 44 HB3 0.01 0.35 0.05 -0.04 3.93 4.30 1zzaA1 GLN 45 H 0.02 0.13 0.14 -0.55 8.47 8.22 1zzaA1 GLN 45 HA 0.02 0.02 0.32 -0.75 4.36 3.97 1zzaA1 GLN 45 HB2 0.01 0.18 -0.41 -0.04 2.15 1.90 1zzaA1 GLN 45 HB3 0.01 -0.01 0.20 -0.04 2.02 2.19 1zzaA1 GLN 45 HG2 0.02 -0.03 0.10 -0.04 2.40 2.45 1zzaA1 GLN 45 HG3 0.01 0.03 0.01 -0.04 2.39 2.40 1zzaA1 GLN 45 HE21 0.01 0.06 -0.00 -0.04 6.97 6.99 1zzaA1 GLN 45 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1zzaA1 SER 46 H 0.02 -0.02 -0.39 -0.55 8.46 7.51 1zzaA1 SER 46 HA 0.01 0.03 0.33 -0.75 4.49 4.11 1zzaA1 SER 46 HB2 0.01 0.16 -0.42 -0.04 3.95 3.66 1zzaA1 SER 46 HB3 0.01 -0.09 -0.11 -0.04 3.93 3.70 1zzaA1 GLU 47 H 0.02 0.02 -0.09 -0.55 8.60 8.00 1zzaA1 GLU 47 HA 0.01 0.04 0.38 -0.75 4.29 3.97 1zzaA1 GLU 47 HB2 0.03 -0.10 0.08 -0.04 2.09 2.05 1zzaA1 GLU 47 HB3 0.03 0.12 0.02 -0.04 1.99 2.11 1zzaA1 GLU 47 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1zzaA1 GLU 47 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 1zzaA1 ASP 48 H 0.01 0.05 0.08 -0.55 8.40 7.99 1zzaA1 ASP 48 HA 0.02 0.21 0.68 -0.75 4.63 4.79 1zzaA1 ASP 48 HB2 0.01 0.07 0.07 -0.04 2.71 2.82 1zzaA1 ASP 48 HB3 -0.00 0.00 0.12 -0.04 2.70 2.78 1zzaA1 GLU 49 H -0.00 0.07 0.13 -0.55 8.60 8.26 1zzaA1 GLU 49 HA 0.04 0.31 0.50 -0.75 4.29 4.39 1zzaA1 GLU 49 HB2 0.01 0.12 0.10 -0.04 2.09 2.29 1zzaA1 GLU 49 HB3 -0.06 -0.12 0.23 -0.04 1.99 2.00 1zzaA1 GLU 49 HG2 -0.41 0.16 -0.13 -0.04 2.34 1.91 1zzaA1 GLU 49 HG3 -0.12 0.10 -0.03 -0.04 2.34 2.25 1zzaA1 GLU 50 H 0.01 0.62 0.23 -0.55 8.60 8.91 1zzaA1 GLU 50 HA -0.05 -0.10 0.76 -0.75 4.29 4.15 1zzaA1 GLU 50 HB2 0.06 -0.00 0.01 -0.04 2.09 2.12 1zzaA1 GLU 50 HB3 0.13 0.19 0.30 -0.04 1.99 2.57 1zzaA1 GLU 50 HG2 0.37 0.04 -0.07 -0.04 2.34 2.63 1zzaA1 GLU 50 HG3 0.11 -0.05 -0.14 -0.04 2.34 2.23 1zzaA1 SER 51 H -0.33 -0.27 -0.04 -0.55 8.46 7.28 1zzaA1 SER 51 HA -1.54 0.21 0.51 -0.75 4.49 2.91 1zzaA1 SER 51 HB2 -0.88 0.28 -0.28 -0.04 3.95 3.03 1zzaA1 SER 51 HB3 -1.18 -0.16 -0.11 -0.04 3.93 2.44 1zzaA1 ILE 52 H -0.39 -0.05 0.04 -0.55 8.25 7.30 1zzaA1 ILE 52 HA -0.19 0.26 0.79 -0.75 4.18 4.28 1zzaA1 ILE 52 HB -0.17 -0.12 0.12 -0.04 1.89 1.68 1zzaA1 ILE 52 HG12 -0.11 0.08 -0.12 -0.04 1.49 1.30 1zzaA1 ILE 52 HG13 -0.31 -0.09 -0.47 -0.04 1.21 0.30 1zzaA1 ILE 52 HG23 -0.07 0.03 -0.12 -0.04 0.93 0.72 1zzaA1 ILE 52 HD13 -0.09 0.02 -0.06 -0.04 0.88 0.71 1zzaA1 VAL 53 H -0.15 0.07 0.14 -0.55 8.24 7.74 1zzaA1 VAL 53 HA -0.06 0.21 0.68 -0.75 4.13 4.20 1zzaA1 VAL 53 HB -0.05 0.02 0.02 -0.04 2.12 2.07 1zzaA1 VAL 53 HG13 -0.06 0.04 0.09 -0.04 0.97 1.00 1zzaA1 VAL 53 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.91 1zzaA1 GLY 54 H -0.11 0.08 0.20 -0.55 8.43 8.06 1zzaA1 GLY 54 HA2 -0.02 0.08 0.49 -0.51 4.01 4.04 1zzaA1 GLY 54 HA3 -0.04 0.23 0.35 -0.51 4.01 4.04 1zzaA1 ASP 55 H -0.12 -0.19 -0.41 -0.55 8.40 7.14 1zzaA1 ASP 55 HA 0.02 0.05 0.35 -0.75 4.63 4.29 1zzaA1 ASP 55 HB2 0.08 0.21 -0.27 -0.04 2.71 2.68 1zzaA1 ASP 55 HB3 0.16 -0.04 -0.16 -0.04 2.70 2.61 1zzaA1 GLY 56 H -0.01 0.04 -0.16 -0.55 8.43 7.76 1zzaA1 GLY 56 HA2 -0.01 0.11 0.03 -0.51 4.01 3.64 1zzaA1 GLY 56 HA3 -0.19 0.47 0.47 -0.51 4.01 4.25 1zzaA1 GLU 57 H -0.07 0.52 0.04 -0.55 8.60 8.55 1zzaA1 GLU 57 HA -0.01 0.19 0.75 -0.75 4.29 4.47 1zzaA1 GLU 57 HB2 -0.06 0.02 0.03 -0.04 2.09 2.05 1zzaA1 GLU 57 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 1zzaA1 GLU 57 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 1zzaA1 GLU 57 HG3 -0.03 0.03 -0.19 -0.04 2.34 2.11 1zzaA1 THR 58 H -0.02 -0.12 -0.03 -0.55 8.28 7.57 1zzaA1 THR 58 HA -0.02 0.07 0.46 -0.75 4.39 4.15 1zzaA1 THR 58 HB -0.00 -0.04 0.01 -0.04 4.32 4.24 1zzaA1 THR 58 HG23 -0.01 -0.00 0.08 -0.04 1.22 1.25 1zzaA1 LYS 59 H 0.01 0.05 -0.16 -0.55 8.42 7.77 1zzaA1 LYS 59 HA 0.01 0.14 0.73 -0.75 4.32 4.44 1zzaA1 LYS 59 HB2 -0.00 0.08 -0.26 -0.04 1.87 1.65 1zzaA1 LYS 59 HB3 0.00 -0.06 0.05 -0.04 1.79 1.75 1zzaA1 LYS 59 HG2 -0.00 -0.04 -0.20 -0.04 1.46 1.18 1zzaA1 LYS 59 HG3 -0.00 0.04 0.06 -0.04 1.46 1.51 1zzaA1 LYS 59 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1zzaA1 LYS 59 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.55 1zzaA1 LYS 59 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1zzaA1 LYS 59 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1zzaA1 GLU 60 H 0.02 0.16 0.06 -0.55 8.60 8.29 1zzaA1 GLU 60 HA 0.04 0.09 0.40 -0.75 4.29 4.06 1zzaA1 GLU 60 HB2 0.05 0.15 -0.56 -0.04 2.09 1.69 1zzaA1 GLU 60 HB3 0.14 -0.23 0.12 -0.04 1.99 1.98 1zzaA1 GLU 60 HG2 0.04 0.02 0.03 -0.04 2.34 2.39 1zzaA1 GLU 60 HG3 0.04 0.04 0.10 -0.04 2.34 2.48 1zzaA1 PRO 61 HA 0.04 0.17 0.49 -0.51 4.44 4.62 1zzaA1 PRO 61 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 1zzaA1 PRO 61 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 1zzaA1 PRO 61 HG2 0.07 0.05 0.04 -0.04 2.03 2.14 1zzaA1 PRO 61 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 1zzaA1 PRO 61 HD2 0.10 0.10 0.24 -0.04 3.68 4.08 1zzaA1 PRO 61 HD3 0.05 0.15 0.20 -0.04 3.65 4.01 1zzaA1 PHE 62 H 0.23 0.10 -0.36 -0.55 8.34 7.76 1zzaA1 PHE 62 HA 0.01 0.06 0.37 -0.75 4.62 4.31 1zzaA1 PHE 62 HB2 0.01 -0.01 0.11 -0.04 3.15 3.21 1zzaA1 PHE 62 HB3 0.01 0.06 0.03 -0.04 3.06 3.11 1zzaA1 PHE 62 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.18 1zzaA1 PHE 62 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 1zzaA1 PHE 62 HZ 0.00 0.02 -0.01 -0.04 7.32 7.30 1zzaA1 LEU 63 H 0.19 0.33 -0.14 -0.55 8.37 8.19 1zzaA1 LEU 63 HA 0.15 0.03 0.35 -0.75 4.35 4.13 1zzaA1 LEU 63 HB2 0.07 0.20 -0.09 -0.04 1.64 1.78 1zzaA1 LEU 63 HB3 0.08 -0.17 -0.04 -0.04 1.64 1.47 1zzaA1 LEU 63 HG 0.13 0.00 0.04 -0.04 1.64 1.77 1zzaA1 LEU 63 HD13 0.04 0.05 0.04 -0.04 0.93 1.01 1zzaA1 LEU 63 HD23 0.09 0.02 -0.00 -0.04 0.89 0.96 1zzaA1 LEU 64 H 0.06 0.13 -0.47 -0.55 8.37 7.55 1zzaA1 LEU 64 HA 0.04 0.05 0.47 -0.75 4.35 4.15 1zzaA1 LEU 64 HB2 0.02 -0.00 0.25 -0.04 1.64 1.87 1zzaA1 LEU 64 HB3 0.01 -0.03 0.17 -0.04 1.64 1.75 1zzaA1 LEU 64 HG 0.00 -0.00 0.08 -0.04 1.64 1.68 1zzaA1 LEU 64 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1zzaA1 LEU 64 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1zzaA1 VAL 65 H -0.02 0.42 0.05 -0.55 8.24 8.13 1zzaA1 VAL 65 HA -0.01 0.04 0.44 -0.75 4.13 3.85 1zzaA1 VAL 65 HB -0.10 -0.01 0.06 -0.04 2.12 2.03 1zzaA1 VAL 65 HG13 -0.06 0.02 0.06 -0.04 0.97 0.94 1zzaA1 VAL 65 HG23 -0.23 0.05 0.11 -0.04 0.95 0.83 1zzaA1 GLN 66 H -0.00 0.48 -0.30 -0.55 8.47 8.10 1zzaA1 GLN 66 HA -0.01 0.01 0.41 -0.75 4.36 4.02 1zzaA1 GLN 66 HB2 0.09 0.22 0.10 -0.04 2.15 2.52 1zzaA1 GLN 66 HB3 0.11 0.05 0.13 -0.04 2.02 2.27 1zzaA1 GLN 66 HG2 0.04 -0.03 0.02 -0.04 2.40 2.39 1zzaA1 GLN 66 HG3 0.10 -0.01 0.00 -0.04 2.39 2.44 1zzaA1 GLN 66 HE21 0.27 -0.02 -0.10 -0.04 6.97 7.08 1zzaA1 GLN 66 HE22 0.12 -0.00 -0.05 -0.04 7.69 7.72 1zzaA1 TYR 67 H 0.17 0.78 -0.04 -0.55 8.29 8.65 1zzaA1 TYR 67 HA 0.01 -0.02 0.49 -0.75 4.56 4.29 1zzaA1 TYR 67 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 1zzaA1 TYR 67 HB3 0.00 0.06 0.14 -0.04 2.98 3.15 1zzaA1 TYR 67 HD2 0.01 -0.06 -0.11 -0.04 7.15 6.94 1zzaA1 TYR 67 HE2 0.05 -0.05 -0.06 -0.04 6.85 6.75 1zzaA1 SER 68 H 0.12 0.62 -0.10 -0.55 8.46 8.55 1zzaA1 SER 68 HA 0.11 -0.00 0.41 -0.75 4.49 4.25 1zzaA1 SER 68 HB2 0.06 0.10 0.12 -0.04 3.95 4.19 1zzaA1 SER 68 HB3 0.02 0.01 0.18 -0.04 3.93 4.11 1zzaA1 ALA 69 H 0.00 0.40 -0.42 -0.55 8.40 7.84 1zzaA1 ALA 69 HA -0.01 0.09 0.72 -0.75 4.34 4.38 1zzaA1 ALA 69 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.45 1zzaA1 LYS 70 H -0.06 0.71 0.19 -0.55 8.42 8.71 1zzaA1 LYS 70 HA -0.07 -0.01 0.49 -0.75 4.32 3.97 1zzaA1 LYS 70 HB2 -0.09 -0.05 0.09 -0.04 1.87 1.78 1zzaA1 LYS 70 HB3 -0.07 0.10 0.21 -0.04 1.79 1.98 1zzaA1 LYS 70 HG2 -0.29 -0.00 0.17 -0.04 1.46 1.30 1zzaA1 LYS 70 HG3 -0.32 -0.00 -0.34 -0.04 1.46 0.76 1zzaA1 LYS 70 HD2 -0.16 -0.00 -0.07 -0.04 1.69 1.41 1zzaA1 LYS 70 HD3 -0.07 -0.03 -0.05 -0.04 1.68 1.49 1zzaA1 LYS 70 HE2 -0.01 -0.05 -0.57 -0.04 2.99 2.33 1zzaA1 LYS 70 HE3 -0.21 0.02 -0.11 -0.04 2.99 2.65 1zzaA1 GLY 71 H -0.21 0.45 -0.06 -0.55 8.43 8.06 1zzaA1 GLY 71 HA2 -0.35 -0.04 0.39 -0.51 4.01 3.50 1zzaA1 GLY 71 HA3 -0.16 0.15 0.36 -0.51 4.01 3.86 1zzaA1 PRO 72 HA 0.00 0.03 0.41 -0.51 4.44 4.38 1zzaA1 PRO 72 HB2 -0.00 -0.00 0.00 -0.04 2.28 2.24 1zzaA1 PRO 72 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1zzaA1 PRO 72 HG2 -0.01 0.14 0.14 -0.04 2.03 2.25 1zzaA1 PRO 72 HG3 0.01 0.14 0.17 -0.04 2.03 2.31 1zzaA1 PRO 72 HD2 -0.04 -0.06 -0.72 -0.04 3.68 2.82 1zzaA1 PRO 72 HD3 0.02 0.08 0.06 -0.04 3.65 3.78 1zzaA1 CYS 73 H -0.04 0.55 -0.17 -0.55 8.50 8.29 1zzaA1 CYS 73 HA -0.02 -0.03 0.41 -0.75 4.58 4.18 1zzaA1 CYS 73 HB2 -0.04 0.42 0.26 -0.04 2.97 3.57 1zzaA1 CYS 73 HB3 -0.05 -0.02 0.10 -0.04 2.97 2.96 1zzaA1 VAL 74 H -0.07 1.09 -0.08 -0.55 8.24 8.63 1zzaA1 VAL 74 HA -0.05 -0.02 0.48 -0.75 4.13 3.79 1zzaA1 VAL 74 HB -0.11 0.20 0.18 -0.04 2.12 2.36 1zzaA1 VAL 74 HG13 -0.08 -0.01 -0.11 -0.04 0.97 0.73 1zzaA1 VAL 74 HG23 -0.09 -0.06 0.00 -0.04 0.95 0.77 1zzaA1 GLU 75 H -0.05 0.75 0.06 -0.55 8.60 8.81 1zzaA1 GLU 75 HA -0.03 -0.00 0.38 -0.75 4.29 3.88 1zzaA1 GLU 75 HB2 -0.00 0.26 0.20 -0.04 2.09 2.50 1zzaA1 GLU 75 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 1zzaA1 GLU 75 HG2 0.01 -0.01 0.09 -0.04 2.34 2.40 1zzaA1 GLU 75 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 1zzaA1 ARG 76 H -0.02 0.73 -0.28 -0.55 8.46 8.33 1zzaA1 ARG 76 HA -0.00 0.01 0.45 -0.75 4.34 4.05 1zzaA1 ARG 76 HB2 -0.01 0.32 0.22 -0.04 1.90 2.39 1zzaA1 ARG 76 HB3 -0.01 -0.04 0.04 -0.04 1.80 1.74 1zzaA1 ARG 76 HG2 -0.00 -0.05 0.00 -0.04 1.67 1.58 1zzaA1 ARG 76 HG3 0.00 -0.03 0.04 -0.04 1.67 1.65 1zzaA1 ARG 76 HD2 -0.00 0.33 0.03 -0.04 3.22 3.54 1zzaA1 ARG 76 HD3 -0.00 -0.07 -0.05 -0.04 3.22 3.06 1zzaA1 LYS 77 H -0.02 0.62 0.05 -0.55 8.42 8.51 1zzaA1 LYS 77 HA -0.02 -0.03 0.41 -0.75 4.32 3.93 1zzaA1 LYS 77 HB2 -0.02 -0.08 0.12 -0.04 1.87 1.85 1zzaA1 LYS 77 HB3 -0.02 0.15 0.24 -0.04 1.79 2.11 1zzaA1 LYS 77 HG2 -0.04 -0.04 0.14 -0.04 1.46 1.48 1zzaA1 LYS 77 HG3 -0.04 0.17 -0.12 -0.04 1.46 1.44 1zzaA1 LYS 77 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 1zzaA1 LYS 77 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.55 1zzaA1 LYS 77 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1zzaA1 LYS 77 HE3 -0.04 0.07 -0.20 -0.04 2.99 2.77 1zzaA1 ALA 78 H -0.03 0.67 -0.35 -0.55 8.40 8.13 1zzaA1 ALA 78 HA -0.04 -0.03 0.46 -0.75 4.34 3.97 1zzaA1 ALA 78 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1zzaA1 LYS 79 H -0.02 0.51 -0.09 -0.55 8.42 8.27 1zzaA1 LYS 79 HA 0.01 0.17 0.40 -0.75 4.32 4.14 1zzaA1 LYS 79 HB2 0.00 0.08 0.27 -0.04 1.87 2.18 1zzaA1 LYS 79 HB3 0.01 -0.09 0.02 -0.04 1.79 1.69 1zzaA1 LYS 79 HG2 0.03 0.02 -0.02 -0.04 1.46 1.45 1zzaA1 LYS 79 HG3 0.01 0.13 0.11 -0.04 1.46 1.67 1zzaA1 LYS 79 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.59 1zzaA1 LYS 79 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 1zzaA1 LYS 79 HE2 0.06 -0.09 0.00 -0.04 2.99 2.92 1zzaA1 LYS 79 HE3 0.08 0.12 0.01 -0.04 2.99 3.16 1zzaA1 LEU 80 H -0.01 0.64 -0.10 -0.55 8.37 8.35 1zzaA1 LEU 80 HA -0.00 -0.02 0.40 -0.75 4.35 3.97 1zzaA1 LEU 80 HB2 -0.01 0.03 0.15 -0.04 1.64 1.76 1zzaA1 LEU 80 HB3 -0.01 -0.09 0.00 -0.04 1.64 1.50 1zzaA1 LEU 80 HG -0.00 0.13 0.04 -0.04 1.64 1.77 1zzaA1 LEU 80 HD13 -0.01 -0.05 -0.19 -0.04 0.93 0.64 1zzaA1 LEU 80 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 1zzaA1 MET 81 H -0.01 0.41 -0.25 -0.55 8.47 8.07 1zzaA1 MET 81 HA -0.01 0.00 0.59 -0.75 4.52 4.34 1zzaA1 MET 81 HB2 -0.02 0.16 0.19 -0.04 2.15 2.44 1zzaA1 MET 81 HB3 -0.02 -0.01 0.09 -0.04 2.03 2.05 1zzaA1 MET 81 HG2 -0.01 -0.04 0.02 -0.04 2.63 2.56 1zzaA1 MET 81 HG3 -0.01 -0.05 0.04 -0.04 2.56 2.50 1zzaA1 MET 81 HE3 -0.01 -0.02 -0.00 -0.04 2.10 2.03 1zzaA1 THR 82 H -0.01 0.62 0.04 -0.55 8.28 8.38 1zzaA1 THR 82 HA -0.01 0.11 0.85 -0.75 4.39 4.58 1zzaA1 THR 82 HB 0.04 -0.17 0.09 -0.04 4.32 4.24 1zzaA1 THR 82 HG23 -0.01 -0.06 -0.14 -0.04 1.22 0.97 1zzaA1 PRO 83 HA 0.02 0.17 0.37 -0.51 4.44 4.49 1zzaA1 PRO 83 HB2 0.09 -0.06 -0.05 -0.04 2.28 2.22 1zzaA1 PRO 83 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1zzaA1 PRO 83 HG2 0.22 -0.14 -0.07 -0.04 2.03 2.00 1zzaA1 PRO 83 HG3 -0.18 0.06 0.01 -0.04 2.03 1.89 1zzaA1 PRO 83 HD2 0.05 0.05 0.19 -0.04 3.68 3.93 1zzaA1 PRO 83 HD3 -0.08 0.20 0.16 -0.04 3.65 3.89 1zzaA1 ASN 84 H 0.09 0.04 -0.28 -0.55 8.53 7.84 1zzaA1 ASN 84 HA 0.09 0.16 0.19 -0.75 4.76 4.45 1zzaA1 ASN 84 HB2 0.02 0.14 -0.50 -0.04 2.88 2.51 1zzaA1 ASN 84 HB3 0.09 0.07 0.02 -0.04 2.79 2.93 1zzaA1 ASN 84 HD21 -0.17 0.07 -0.03 -0.04 7.03 6.87 1zzaA1 ASN 84 HD22 -0.37 -0.05 -0.02 -0.04 7.74 7.25 1zzaA1 GLY 85 H 0.17 -0.04 -0.67 -0.55 8.43 7.34 1zzaA1 GLY 85 HA2 0.16 0.22 0.93 -0.51 4.01 4.81 1zzaA1 GLY 85 HA3 0.10 -0.02 0.29 -0.51 4.01 3.87 1zzaA1 PRO 86 HA 0.10 0.24 0.31 -0.51 4.44 4.57 1zzaA1 PRO 86 HB2 -0.08 0.01 0.00 -0.04 2.28 2.18 1zzaA1 PRO 86 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1zzaA1 PRO 86 HG2 -0.13 -0.02 0.04 -0.04 2.03 1.88 1zzaA1 PRO 86 HG3 -0.44 0.06 0.05 -0.04 2.03 1.65 1zzaA1 PRO 86 HD2 0.05 0.12 0.24 -0.04 3.68 4.05 1zzaA1 PRO 86 HD3 0.31 0.21 -0.02 -0.04 3.65 4.11 1zzaA1 GLU 87 H 0.03 0.06 -0.60 -0.55 8.60 7.55 1zzaA1 GLU 87 HA -0.00 0.06 0.38 -0.75 4.29 3.97 1zzaA1 GLU 87 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 1zzaA1 GLU 87 HB3 0.01 0.01 0.05 -0.04 1.99 2.01 1zzaA1 GLU 87 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 1zzaA1 GLU 87 HG3 -0.03 -0.00 -0.02 -0.04 2.34 2.25 1zzaA1 VAL 88 H 0.07 0.39 -0.22 -0.55 8.24 7.93 1zzaA1 VAL 88 HA 0.06 0.15 0.79 -0.75 4.13 4.37 1zzaA1 VAL 88 HB 0.04 -0.03 -0.19 -0.04 2.12 1.90 1zzaA1 VAL 88 HG13 0.08 0.06 -0.02 -0.04 0.97 1.04 1zzaA1 VAL 88 HG23 0.05 -0.02 0.06 -0.04 0.95 1.00 1zzaA1 HIS 89 H 0.13 0.63 0.28 -0.55 8.41 8.91 1zzaA1 HIS 89 HA 0.05 0.07 0.39 -0.75 4.63 4.39 1zzaA1 HIS 89 HB2 0.03 0.21 -0.49 -0.04 3.26 2.98 1zzaA1 HIS 89 HB3 0.05 -0.10 -0.16 -0.04 3.20 2.95 1zzaA1 HIS 89 HD2 0.02 0.10 0.12 -0.04 6.97 7.17 1zzaA1 HIS 89 HE1 0.01 0.04 0.04 -0.04 7.75 7.80 1zzaA1 GLY 90 H -0.71 0.16 0.02 -0.55 8.43 7.35 1zzaA1 GLY 90 HA2 0.19 0.20 0.43 -0.51 4.01 4.32 1zzaA1 GLY 90 HA3 -0.01 0.07 0.15 -0.51 4.01 3.72