============================================================================= 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 6.577 -31.385 -1.455 -99.200 -91.000 TRP 35 1.040 3.353 11.968 3.581 -99.200 -91.000 TRP6 35 1.020 3.852 12.851 5.753 -99.200 -91.000 TYR 37 0.840 3.305 4.415 -4.208 -99.200 -91.000 PHE 62 1.000 -13.847 -2.950 -16.441 -99.200 -91.000 TYR 67 0.840 -6.172 -10.372 -7.964 -99.200 -91.000 HIS 89 0.900 18.509 -9.624 6.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzaA10 GLY 1 HA2 0.02 -0.01 0.10 -0.51 4.01 3.61 1zzaA10 GLY 1 HA3 0.04 -0.09 0.10 -0.51 4.01 3.56 1zzaA10 SER 2 H 0.02 0.06 -0.01 -0.55 8.46 7.98 1zzaA10 SER 2 HA 0.02 0.14 0.54 -0.75 4.49 4.43 1zzaA10 SER 2 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1zzaA10 SER 2 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 1zzaA10 MET 3 H 0.01 0.11 0.02 -0.55 8.47 8.06 1zzaA10 MET 3 HA 0.01 0.08 0.36 -0.75 4.52 4.22 1zzaA10 MET 3 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 1zzaA10 MET 3 HB3 0.01 0.01 0.18 -0.04 2.03 2.19 1zzaA10 MET 3 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.56 1zzaA10 MET 3 HG3 0.01 0.02 0.05 -0.04 2.56 2.60 1zzaA10 MET 3 HE3 0.01 0.01 0.02 -0.04 2.10 2.10 1zzaA10 SER 4 H 0.02 0.91 -0.41 -0.55 8.46 8.43 1zzaA10 SER 4 HA 0.01 0.05 0.60 -0.75 4.49 4.40 1zzaA10 SER 4 HB2 0.03 -0.10 -0.11 -0.04 3.95 3.72 1zzaA10 SER 4 HB3 0.03 -0.04 -0.54 -0.04 3.93 3.34 1zzaA10 ILE 5 H 0.01 0.16 -0.05 -0.55 8.25 7.82 1zzaA10 ILE 5 HA 0.02 0.02 0.34 -0.75 4.18 3.81 1zzaA10 ILE 5 HB 0.01 0.03 0.00 -0.04 1.89 1.89 1zzaA10 ILE 5 HG12 0.01 -0.15 0.05 -0.04 1.49 1.35 1zzaA10 ILE 5 HG13 0.01 0.03 0.01 -0.04 1.21 1.21 1zzaA10 ILE 5 HG23 0.01 0.02 0.04 -0.04 0.93 0.95 1zzaA10 ILE 5 HD13 0.01 0.03 0.01 -0.04 0.88 0.89 1zzaA10 MET 6 H 0.01 -0.00 -0.27 -0.55 8.47 7.66 1zzaA10 MET 6 HA 0.02 0.15 0.73 -0.75 4.52 4.66 1zzaA10 MET 6 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1zzaA10 MET 6 HB3 -0.01 0.02 -0.01 -0.04 2.03 2.00 1zzaA10 MET 6 HG2 0.00 0.01 -0.12 -0.04 2.63 2.48 1zzaA10 MET 6 HG3 0.01 0.01 -0.14 -0.04 2.56 2.39 1zzaA10 MET 6 HE3 -0.00 0.01 -0.07 -0.04 2.10 2.00 1zzaA10 ASP 7 H -0.01 0.06 -0.01 -0.55 8.40 7.89 1zzaA10 ASP 7 HA -0.03 -0.00 0.36 -0.75 4.63 4.20 1zzaA10 ASP 7 HB2 0.05 -0.10 -0.23 -0.04 2.71 2.38 1zzaA10 ASP 7 HB3 0.10 0.28 0.09 -0.04 2.70 3.13 1zzaA10 HIS 8 H 0.09 0.96 0.19 -0.55 8.41 9.11 1zzaA10 HIS 8 HA 0.00 0.15 0.81 -0.75 4.63 4.84 1zzaA10 HIS 8 HB2 0.00 0.03 0.12 -0.04 3.26 3.37 1zzaA10 HIS 8 HB3 0.00 -0.04 -0.01 -0.04 3.20 3.11 1zzaA10 HIS 8 HD2 0.00 -0.04 0.04 -0.04 6.97 6.93 1zzaA10 HIS 8 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1zzaA10 SER 9 H 0.10 0.31 0.34 -0.55 8.46 8.66 1zzaA10 SER 9 HA 0.03 0.10 0.44 -0.75 4.49 4.30 1zzaA10 SER 9 HB2 0.07 -0.08 -0.41 -0.04 3.95 3.48 1zzaA10 SER 9 HB3 0.03 -0.01 -0.05 -0.04 3.93 3.86 1zzaA10 PRO 10 HA 0.02 0.13 0.51 -0.51 4.44 4.59 1zzaA10 PRO 10 HB2 0.01 0.03 0.28 -0.04 2.28 2.56 1zzaA10 PRO 10 HB3 0.01 0.03 0.17 -0.04 2.02 2.19 1zzaA10 PRO 10 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 1zzaA10 PRO 10 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 1zzaA10 PRO 10 HD2 0.02 0.14 0.19 -0.04 3.68 3.98 1zzaA10 PRO 10 HD3 0.01 0.13 0.19 -0.04 3.65 3.95 1zzaA10 THR 11 H 0.02 0.68 0.41 -0.55 8.28 8.85 1zzaA10 THR 11 HA 0.01 0.09 0.68 -0.75 4.39 4.42 1zzaA10 THR 11 HB 0.01 0.13 -0.25 -0.04 4.32 4.17 1zzaA10 THR 11 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 1zzaA10 THR 12 H 0.03 0.28 0.32 -0.55 8.28 8.36 1zzaA10 THR 12 HA 0.01 -0.00 0.43 -0.75 4.39 4.08 1zzaA10 THR 12 HB 0.05 -0.13 0.30 -0.04 4.32 4.49 1zzaA10 THR 12 HG23 0.04 0.01 0.10 -0.04 1.22 1.33 1zzaA10 GLY 13 H 0.02 0.07 -0.19 -0.55 8.43 7.79 1zzaA10 GLY 13 HA2 0.02 0.19 0.56 -0.51 4.01 4.26 1zzaA10 GLY 13 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 1zzaA10 VAL 14 H 0.01 0.07 -0.11 -0.55 8.24 7.67 1zzaA10 VAL 14 HA 0.02 0.02 0.36 -0.75 4.13 3.77 1zzaA10 VAL 14 HB 0.01 0.07 0.17 -0.04 2.12 2.33 1zzaA10 VAL 14 HG13 0.00 0.00 -0.07 -0.04 0.97 0.87 1zzaA10 VAL 14 HG23 0.01 0.01 0.02 -0.04 0.95 0.94 1zzaA10 VAL 15 H 0.01 0.73 -0.24 -0.55 8.24 8.19 1zzaA10 VAL 15 HA 0.01 0.00 0.44 -0.75 4.13 3.83 1zzaA10 VAL 15 HB 0.01 0.13 0.12 -0.04 2.12 2.33 1zzaA10 VAL 15 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1zzaA10 VAL 15 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 1zzaA10 THR 16 H 0.01 0.52 -0.16 -0.55 8.28 8.10 1zzaA10 THR 16 HA 0.01 -0.04 0.40 -0.75 4.39 4.02 1zzaA10 THR 16 HB 0.02 0.10 0.36 -0.04 4.32 4.75 1zzaA10 THR 16 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.08 1zzaA10 VAL 17 H 0.02 0.72 -0.06 -0.55 8.24 8.37 1zzaA10 VAL 17 HA 0.03 -0.00 0.41 -0.75 4.13 3.81 1zzaA10 VAL 17 HB 0.04 -0.04 0.03 -0.04 2.12 2.11 1zzaA10 VAL 17 HG13 0.02 -0.01 0.01 -0.04 0.97 0.96 1zzaA10 VAL 17 HG23 0.03 0.05 0.10 -0.04 0.95 1.09 1zzaA10 ILE 18 H 0.02 0.56 -0.23 -0.55 8.25 8.06 1zzaA10 ILE 18 HA 0.04 -0.03 0.44 -0.75 4.18 3.87 1zzaA10 ILE 18 HB 0.02 0.15 0.27 -0.04 1.89 2.28 1zzaA10 ILE 18 HG12 0.02 0.08 0.10 -0.04 1.49 1.65 1zzaA10 ILE 18 HG13 0.01 -0.05 0.01 -0.04 1.21 1.13 1zzaA10 ILE 18 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1zzaA10 ILE 18 HD13 0.03 -0.03 0.02 -0.04 0.88 0.86 1zzaA10 VAL 19 H 0.02 0.71 -0.20 -0.55 8.24 8.22 1zzaA10 VAL 19 HA 0.01 -0.00 0.45 -0.75 4.13 3.84 1zzaA10 VAL 19 HB 0.01 0.18 0.25 -0.04 2.12 2.53 1zzaA10 VAL 19 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.82 1zzaA10 VAL 19 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1zzaA10 ILE 20 H 0.02 0.67 0.01 -0.55 8.25 8.40 1zzaA10 ILE 20 HA 0.02 -0.00 0.40 -0.75 4.18 3.84 1zzaA10 ILE 20 HB 0.02 -0.05 0.03 -0.04 1.89 1.85 1zzaA10 ILE 20 HG12 0.02 0.19 0.29 -0.04 1.49 1.95 1zzaA10 ILE 20 HG13 0.03 0.09 0.06 -0.04 1.21 1.34 1zzaA10 ILE 20 HG23 0.02 0.06 0.02 -0.04 0.93 0.99 1zzaA10 ILE 20 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 1zzaA10 LEU 21 H 0.03 0.70 -0.26 -0.55 8.37 8.29 1zzaA10 LEU 21 HA 0.03 -0.04 0.41 -0.75 4.35 4.00 1zzaA10 LEU 21 HB2 0.05 0.17 0.27 -0.04 1.64 2.09 1zzaA10 LEU 21 HB3 0.07 -0.06 0.00 -0.04 1.64 1.61 1zzaA10 LEU 21 HG 0.04 -0.02 0.02 -0.04 1.64 1.64 1zzaA10 LEU 21 HD13 0.12 -0.03 -0.13 -0.04 0.93 0.84 1zzaA10 LEU 21 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 1zzaA10 ILE 22 H 0.03 0.81 -0.07 -0.55 8.25 8.48 1zzaA10 ILE 22 HA 0.03 -0.05 0.40 -0.75 4.18 3.81 1zzaA10 ILE 22 HB 0.02 0.17 0.29 -0.04 1.89 2.33 1zzaA10 ILE 22 HG12 0.03 0.08 0.14 -0.04 1.49 1.70 1zzaA10 ILE 22 HG13 0.02 -0.05 0.01 -0.04 1.21 1.15 1zzaA10 ILE 22 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 1zzaA10 ILE 22 HD13 0.02 -0.03 0.03 -0.04 0.88 0.86 1zzaA10 ALA 23 H 0.02 0.74 -0.17 -0.55 8.40 8.44 1zzaA10 ALA 23 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 1zzaA10 ALA 23 HB3 0.01 0.06 0.09 -0.04 1.41 1.53 1zzaA10 ILE 24 H 0.02 0.78 -0.09 -0.55 8.25 8.41 1zzaA10 ILE 24 HA 0.01 -0.00 0.44 -0.75 4.18 3.88 1zzaA10 ILE 24 HB 0.02 0.14 0.27 -0.04 1.89 2.28 1zzaA10 ILE 24 HG12 0.02 -0.06 0.05 -0.04 1.49 1.46 1zzaA10 ILE 24 HG13 0.02 0.09 0.10 -0.04 1.21 1.37 1zzaA10 ILE 24 HG23 0.01 -0.04 -0.05 -0.04 0.93 0.81 1zzaA10 ILE 24 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 1zzaA10 ALA 25 H 0.01 0.83 -0.07 -0.55 8.40 8.63 1zzaA10 ALA 25 HA 0.00 -0.15 0.41 -0.75 4.34 3.85 1zzaA10 ALA 25 HB3 0.02 0.06 0.08 -0.04 1.41 1.53 1zzaA10 ALA 26 H 0.01 0.80 -0.10 -0.55 8.40 8.57 1zzaA10 ALA 26 HA -0.00 -0.03 0.42 -0.75 4.34 3.98 1zzaA10 ALA 26 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1zzaA10 LEU 27 H -0.00 0.78 -0.08 -0.55 8.37 8.53 1zzaA10 LEU 27 HA -0.01 -0.00 0.44 -0.75 4.35 4.02 1zzaA10 LEU 27 HB2 0.00 0.00 0.15 -0.04 1.64 1.76 1zzaA10 LEU 27 HB3 0.00 0.12 0.30 -0.04 1.64 2.02 1zzaA10 LEU 27 HG -0.01 -0.07 -0.04 -0.04 1.64 1.48 1zzaA10 LEU 27 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1zzaA10 LEU 27 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1zzaA10 GLY 28 H -0.02 0.81 -0.02 -0.55 8.43 8.65 1zzaA10 GLY 28 HA2 -0.13 0.04 0.48 -0.51 4.01 3.88 1zzaA10 GLY 28 HA3 -0.06 -0.09 0.43 -0.51 4.01 3.79 1zzaA10 ALA 29 H -0.03 0.77 -0.11 -0.55 8.40 8.48 1zzaA10 ALA 29 HA -0.04 -0.06 0.46 -0.75 4.34 3.95 1zzaA10 ALA 29 HB3 -0.02 0.05 0.16 -0.04 1.41 1.56 1zzaA10 LEU 30 H -0.03 0.76 -0.05 -0.55 8.37 8.51 1zzaA10 LEU 30 HA -0.01 -0.01 0.42 -0.75 4.35 3.99 1zzaA10 LEU 30 HB2 -0.00 -0.06 0.10 -0.04 1.64 1.64 1zzaA10 LEU 30 HB3 -0.01 0.24 0.22 -0.04 1.64 2.04 1zzaA10 LEU 30 HG -0.02 0.16 -0.00 -0.04 1.64 1.74 1zzaA10 LEU 30 HD13 0.01 -0.03 -0.16 -0.04 0.93 0.71 1zzaA10 LEU 30 HD23 -0.00 -0.03 0.03 -0.04 0.89 0.85 1zzaA10 ILE 31 H -0.06 0.60 -0.21 -0.55 8.25 8.02 1zzaA10 ILE 31 HA -0.02 0.02 0.41 -0.75 4.18 3.84 1zzaA10 ILE 31 HB -0.21 0.06 0.24 -0.04 1.89 1.95 1zzaA10 ILE 31 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.41 1zzaA10 ILE 31 HG13 -0.04 0.07 0.06 -0.04 1.21 1.25 1zzaA10 ILE 31 HG23 -0.33 0.01 -0.20 -0.04 0.93 0.37 1zzaA10 ILE 31 HD13 -0.05 -0.04 -0.05 -0.04 0.88 0.70 1zzaA10 LEU 32 H -0.13 0.78 0.06 -0.55 8.37 8.54 1zzaA10 LEU 32 HA -0.08 -0.01 0.48 -0.75 4.35 3.99 1zzaA10 LEU 32 HB2 -0.11 0.02 0.20 -0.04 1.64 1.72 1zzaA10 LEU 32 HB3 -0.06 0.04 0.21 -0.04 1.64 1.80 1zzaA10 LEU 32 HG -0.03 -0.05 0.10 -0.04 1.64 1.61 1zzaA10 LEU 32 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.90 1zzaA10 LEU 32 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1zzaA10 GLY 33 H -0.04 0.76 -0.13 -0.55 8.43 8.47 1zzaA10 GLY 33 HA2 -0.04 -0.02 0.39 -0.51 4.01 3.82 1zzaA10 GLY 33 HA3 -0.02 0.02 0.29 -0.51 4.01 3.79 1zzaA10 CYS 34 H 0.02 0.50 -0.24 -0.55 8.50 8.23 1zzaA10 CYS 34 HA 0.09 -0.05 0.39 -0.75 4.58 4.26 1zzaA10 CYS 34 HB2 0.06 0.22 0.22 -0.04 2.97 3.42 1zzaA10 CYS 34 HB3 0.11 0.02 0.12 -0.04 2.97 3.18 1zzaA10 TRP 35 H 0.14 0.59 -0.22 -0.55 7.97 7.93 1zzaA10 TRP 35 HA -0.00 0.09 0.32 -0.75 4.62 4.28 1zzaA10 TRP 35 HB2 0.00 0.09 -0.63 -0.04 3.23 2.65 1zzaA10 TRP 35 HB3 0.02 -0.09 -0.12 -0.04 3.23 3.00 1zzaA10 TRP 35 HD1 0.02 -0.36 -0.14 -0.04 7.22 6.71 1zzaA10 TRP 35 HE1 0.01 0.03 -0.13 -0.04 10.20 10.07 1zzaA10 TRP 35 HE3 0.00 0.16 0.07 -0.04 7.59 7.78 1zzaA10 TRP 35 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.38 1zzaA10 TRP 35 HZ3 0.00 -0.03 0.04 -0.04 7.13 7.10 1zzaA10 TRP 35 HH2 0.00 -0.04 0.02 -0.04 7.19 7.13 1zzaA10 CYS 36 H 0.02 0.83 0.15 -0.55 8.50 8.95 1zzaA10 CYS 36 HA 0.01 0.01 0.48 -0.75 4.58 4.32 1zzaA10 CYS 36 HB2 0.10 0.03 -0.56 -0.04 2.97 2.49 1zzaA10 CYS 36 HB3 0.18 -0.22 0.21 -0.04 2.97 3.10 1zzaA10 TYR 37 H 0.27 0.72 0.11 -0.55 8.29 8.83 1zzaA10 TYR 37 HA 0.06 0.10 0.39 -0.75 4.56 4.36 1zzaA10 TYR 37 HB2 0.06 -0.09 -0.41 -0.04 3.06 2.58 1zzaA10 TYR 37 HB3 0.05 -0.08 0.01 -0.04 2.98 2.91 1zzaA10 TYR 37 HD2 0.03 -0.02 -0.05 -0.04 7.15 7.06 1zzaA10 TYR 37 HE2 0.02 0.04 -0.01 -0.04 6.85 6.85 1zzaA10 LEU 38 H 0.24 -0.11 0.16 -0.55 8.37 8.12 1zzaA10 LEU 38 HA 0.05 0.28 0.92 -0.75 4.35 4.86 1zzaA10 LEU 38 HB2 0.06 0.06 -0.06 -0.04 1.64 1.66 1zzaA10 LEU 38 HB3 0.07 -0.22 0.17 -0.04 1.64 1.62 1zzaA10 LEU 38 HG -0.03 0.07 -0.23 -0.04 1.64 1.41 1zzaA10 LEU 38 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 1zzaA10 LEU 38 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 1zzaA10 ARG 39 H 0.12 -0.08 0.18 -0.55 8.46 8.12 1zzaA10 ARG 39 HA -0.06 0.29 0.71 -0.75 4.34 4.52 1zzaA10 ARG 39 HB2 0.02 -0.09 -0.02 -0.04 1.90 1.77 1zzaA10 ARG 39 HB3 0.06 0.04 0.15 -0.04 1.80 2.02 1zzaA10 ARG 39 HG2 -0.18 0.17 -0.39 -0.04 1.67 1.22 1zzaA10 ARG 39 HG3 -0.10 -0.03 -0.05 -0.04 1.67 1.45 1zzaA10 ARG 39 HD2 -0.18 -0.04 0.04 -0.04 3.22 3.00 1zzaA10 ARG 39 HD3 -0.27 0.00 0.14 -0.04 3.22 3.05 1zzaA10 LEU 40 H 0.32 0.04 0.12 -0.55 8.37 8.31 1zzaA10 LEU 40 HA 0.15 -0.05 0.33 -0.75 4.35 4.02 1zzaA10 LEU 40 HB2 0.28 0.01 -0.43 -0.04 1.64 1.47 1zzaA10 LEU 40 HB3 0.13 0.08 0.21 -0.04 1.64 2.02 1zzaA10 LEU 40 HG 0.06 -0.09 0.04 -0.04 1.64 1.60 1zzaA10 LEU 40 HD13 -0.18 0.03 -0.15 -0.04 0.93 0.59 1zzaA10 LEU 40 HD23 -0.02 0.01 0.03 -0.04 0.89 0.87 1zzaA10 GLN 41 H 0.11 -0.11 -0.27 -0.55 8.47 7.65 1zzaA10 GLN 41 HA 0.06 0.28 0.84 -0.75 4.36 4.78 1zzaA10 GLN 41 HB2 0.04 0.02 0.14 -0.04 2.15 2.31 1zzaA10 GLN 41 HB3 0.07 0.17 -0.13 -0.04 2.02 2.09 1zzaA10 GLN 41 HG2 0.06 -0.10 -0.10 -0.04 2.40 2.22 1zzaA10 GLN 41 HG3 0.04 -0.05 -0.21 -0.04 2.39 2.14 1zzaA10 GLN 41 HE21 0.02 0.04 -0.02 -0.04 6.97 6.97 1zzaA10 GLN 41 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1zzaA10 ARG 42 H 0.06 0.06 -0.21 -0.55 8.46 7.82 1zzaA10 ARG 42 HA 0.02 0.24 0.59 -0.75 4.34 4.44 1zzaA10 ARG 42 HB2 0.03 -0.07 -0.33 -0.04 1.90 1.49 1zzaA10 ARG 42 HB3 0.02 -0.10 0.08 -0.04 1.80 1.76 1zzaA10 ARG 42 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.66 1zzaA10 ARG 42 HG3 0.00 0.08 0.14 -0.04 1.67 1.85 1zzaA10 ARG 42 HD2 -0.00 -0.08 -0.07 -0.04 3.22 3.02 1zzaA10 ARG 42 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1zzaA10 ILE 43 H 0.01 0.16 0.07 -0.55 8.25 7.94 1zzaA10 ILE 43 HA 0.02 0.08 0.30 -0.75 4.18 3.83 1zzaA10 ILE 43 HB 0.03 0.10 -0.16 -0.04 1.89 1.82 1zzaA10 ILE 43 HG12 -0.00 -0.07 0.04 -0.04 1.49 1.42 1zzaA10 ILE 43 HG13 0.06 -0.05 -0.20 -0.04 1.21 0.98 1zzaA10 ILE 43 HG23 0.00 0.02 0.03 -0.04 0.93 0.94 1zzaA10 ILE 43 HD13 -0.01 0.04 -0.08 -0.04 0.88 0.79 1zzaA10 SER 44 H 0.07 -0.08 -0.60 -0.55 8.46 7.30 1zzaA10 SER 44 HA 0.10 -0.09 0.25 -0.75 4.49 3.99 1zzaA10 SER 44 HB2 0.05 -0.02 -0.10 -0.04 3.95 3.83 1zzaA10 SER 44 HB3 0.03 0.31 -0.17 -0.04 3.93 4.06 1zzaA10 GLN 45 H 0.04 0.60 0.34 -0.55 8.47 8.90 1zzaA10 GLN 45 HA 0.03 0.04 0.60 -0.75 4.36 4.27 1zzaA10 GLN 45 HB2 0.02 0.08 0.26 -0.04 2.15 2.47 1zzaA10 GLN 45 HB3 0.02 -0.03 0.11 -0.04 2.02 2.07 1zzaA10 GLN 45 HG2 0.00 -0.00 0.03 -0.04 2.40 2.39 1zzaA10 GLN 45 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 1zzaA10 GLN 45 HE21 0.01 -0.10 0.04 -0.04 6.97 6.89 1zzaA10 GLN 45 HE22 0.01 0.02 0.04 -0.04 7.69 7.72 1zzaA10 SER 46 H 0.08 0.26 0.06 -0.55 8.46 8.31 1zzaA10 SER 46 HA 0.05 0.08 0.42 -0.75 4.49 4.28 1zzaA10 SER 46 HB2 0.10 -0.07 -0.41 -0.04 3.95 3.53 1zzaA10 SER 46 HB3 0.08 -0.02 0.12 -0.04 3.93 4.07 1zzaA10 GLU 47 H 0.04 0.13 0.10 -0.55 8.60 8.33 1zzaA10 GLU 47 HA 0.06 0.19 0.78 -0.75 4.29 4.57 1zzaA10 GLU 47 HB2 -0.01 -0.01 0.00 -0.04 2.09 2.04 1zzaA10 GLU 47 HB3 -0.06 -0.05 0.14 -0.04 1.99 1.99 1zzaA10 GLU 47 HG2 0.25 0.14 -0.04 -0.04 2.34 2.65 1zzaA10 GLU 47 HG3 -0.48 0.16 0.09 -0.04 2.34 2.07 1zzaA10 ASP 48 H -0.02 0.17 0.12 -0.55 8.40 8.12 1zzaA10 ASP 48 HA -0.01 0.09 0.33 -0.75 4.63 4.29 1zzaA10 ASP 48 HB2 0.00 0.09 -0.52 -0.04 2.71 2.24 1zzaA10 ASP 48 HB3 0.01 0.02 0.19 -0.04 2.70 2.87 1zzaA10 GLU 49 H 0.00 0.04 -0.14 -0.55 8.60 7.96 1zzaA10 GLU 49 HA -0.03 0.03 0.19 -0.75 4.29 3.73 1zzaA10 GLU 49 HB2 0.02 -0.06 -0.54 -0.04 2.09 1.48 1zzaA10 GLU 49 HB3 0.03 0.01 0.19 -0.04 1.99 2.17 1zzaA10 GLU 49 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.26 1zzaA10 GLU 49 HG3 0.03 0.03 -0.04 -0.04 2.34 2.32 1zzaA10 GLU 50 H 0.00 0.07 -0.39 -0.55 8.60 7.74 1zzaA10 GLU 50 HA 0.02 0.04 0.56 -0.75 4.29 4.15 1zzaA10 GLU 50 HB2 0.02 0.32 -0.01 -0.04 2.09 2.38 1zzaA10 GLU 50 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.89 1zzaA10 GLU 50 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 1zzaA10 GLU 50 HG3 0.02 0.06 -0.02 -0.04 2.34 2.36 1zzaA10 SER 51 H 0.03 0.01 0.18 -0.55 8.46 8.13 1zzaA10 SER 51 HA 0.01 0.17 0.45 -0.75 4.49 4.37 1zzaA10 SER 51 HB2 -0.04 0.01 -0.13 -0.04 3.95 3.75 1zzaA10 SER 51 HB3 -0.03 -0.05 0.06 -0.04 3.93 3.86 1zzaA10 ILE 52 H 0.04 -0.08 0.16 -0.55 8.25 7.83 1zzaA10 ILE 52 HA 0.11 0.19 0.84 -0.75 4.18 4.56 1zzaA10 ILE 52 HB 0.03 0.01 0.10 -0.04 1.89 1.98 1zzaA10 ILE 52 HG12 0.10 -0.02 -0.05 -0.04 1.49 1.47 1zzaA10 ILE 52 HG13 0.10 -0.01 -0.58 -0.04 1.21 0.69 1zzaA10 ILE 52 HG23 0.03 -0.04 -0.10 -0.04 0.93 0.78 1zzaA10 ILE 52 HD13 0.07 0.03 0.02 -0.04 0.88 0.97 1zzaA10 VAL 53 H 0.02 -0.04 0.11 -0.55 8.24 7.78 1zzaA10 VAL 53 HA -0.00 0.07 0.37 -0.75 4.13 3.81 1zzaA10 VAL 53 HB -0.01 0.07 0.03 -0.04 2.12 2.17 1zzaA10 VAL 53 HG13 0.03 -0.04 -0.29 -0.04 0.97 0.62 1zzaA10 VAL 53 HG23 -0.04 0.05 -0.13 -0.04 0.95 0.79 1zzaA10 GLY 54 H -0.08 0.89 -0.43 -0.55 8.43 8.26 1zzaA10 GLY 54 HA2 -0.07 0.25 0.84 -0.51 4.01 4.52 1zzaA10 GLY 54 HA3 -0.14 0.01 0.35 -0.51 4.01 3.71 1zzaA10 ASP 55 H -0.03 0.09 -0.31 -0.55 8.40 7.61 1zzaA10 ASP 55 HA -0.01 -0.09 0.36 -0.75 4.63 4.14 1zzaA10 ASP 55 HB2 0.01 -0.04 0.03 -0.04 2.71 2.66 1zzaA10 ASP 55 HB3 -0.00 0.14 -0.05 -0.04 2.70 2.74 1zzaA10 GLY 56 H -0.00 -0.17 0.17 -0.55 8.43 7.88 1zzaA10 GLY 56 HA2 -0.01 0.29 0.90 -0.51 4.01 4.68 1zzaA10 GLY 56 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 1zzaA10 GLU 57 H 0.00 -0.08 0.12 -0.55 8.60 8.09 1zzaA10 GLU 57 HA 0.00 0.28 0.70 -0.75 4.29 4.52 1zzaA10 GLU 57 HB2 0.00 0.06 0.16 -0.04 2.09 2.27 1zzaA10 GLU 57 HB3 0.00 0.12 -0.09 -0.04 1.99 1.97 1zzaA10 GLU 57 HG2 0.01 -0.15 -0.03 -0.04 2.34 2.12 1zzaA10 GLU 57 HG3 0.01 0.00 -0.05 -0.04 2.34 2.26 1zzaA10 THR 58 H 0.01 0.02 -0.03 -0.55 8.28 7.73 1zzaA10 THR 58 HA 0.02 -0.05 0.30 -0.75 4.39 3.92 1zzaA10 THR 58 HB 0.01 0.22 -0.05 -0.04 4.32 4.46 1zzaA10 THR 58 HG23 0.01 0.00 0.10 -0.04 1.22 1.30 1zzaA10 LYS 59 H 0.02 -0.16 -0.52 -0.55 8.42 7.21 1zzaA10 LYS 59 HA 0.02 0.14 0.59 -0.75 4.32 4.32 1zzaA10 LYS 59 HB2 0.01 0.19 -0.16 -0.04 1.87 1.87 1zzaA10 LYS 59 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 1zzaA10 LYS 59 HG2 0.02 -0.05 0.02 -0.04 1.46 1.40 1zzaA10 LYS 59 HG3 0.01 0.03 0.05 -0.04 1.46 1.50 1zzaA10 LYS 59 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1zzaA10 LYS 59 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 1zzaA10 LYS 59 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1zzaA10 LYS 59 HE3 0.01 0.05 0.03 -0.04 2.99 3.04 1zzaA10 GLU 60 H 0.05 0.17 0.06 -0.55 8.60 8.33 1zzaA10 GLU 60 HA 0.06 0.32 0.87 -0.75 4.29 4.78 1zzaA10 GLU 60 HB2 0.08 -0.12 0.07 -0.04 2.09 2.08 1zzaA10 GLU 60 HB3 0.12 0.01 0.12 -0.04 1.99 2.21 1zzaA10 GLU 60 HG2 0.03 0.13 0.03 -0.04 2.34 2.49 1zzaA10 GLU 60 HG3 0.04 0.35 -0.24 -0.04 2.34 2.44 1zzaA10 PRO 61 HA 0.04 0.13 0.45 -0.51 4.44 4.55 1zzaA10 PRO 61 HB2 0.00 0.07 0.02 -0.04 2.28 2.33 1zzaA10 PRO 61 HB3 0.03 0.09 0.12 -0.04 2.02 2.21 1zzaA10 PRO 61 HG2 0.15 0.02 0.12 -0.04 2.03 2.28 1zzaA10 PRO 61 HG3 0.07 0.12 0.10 -0.04 2.03 2.29 1zzaA10 PRO 61 HD2 0.12 0.09 0.28 -0.04 3.68 4.13 1zzaA10 PRO 61 HD3 0.06 0.24 0.21 -0.04 3.65 4.12 1zzaA10 PHE 62 H 0.29 0.14 -0.11 -0.55 8.34 8.11 1zzaA10 PHE 62 HA 0.02 0.12 0.39 -0.75 4.62 4.39 1zzaA10 PHE 62 HB2 0.02 -0.06 0.14 -0.04 3.15 3.21 1zzaA10 PHE 62 HB3 0.02 0.08 0.08 -0.04 3.06 3.20 1zzaA10 PHE 62 HD2 0.01 -0.01 0.02 -0.04 7.28 7.27 1zzaA10 PHE 62 HE2 0.01 0.02 0.00 -0.04 7.38 7.37 1zzaA10 PHE 62 HZ 0.01 0.03 0.00 -0.04 7.32 7.31 1zzaA10 LEU 63 H 0.21 0.05 -0.09 -0.55 8.37 8.00 1zzaA10 LEU 63 HA 0.15 0.24 0.45 -0.75 4.35 4.44 1zzaA10 LEU 63 HB2 0.17 0.06 -0.00 -0.04 1.64 1.83 1zzaA10 LEU 63 HB3 0.13 -0.07 0.06 -0.04 1.64 1.72 1zzaA10 LEU 63 HG 0.11 0.06 0.04 -0.04 1.64 1.80 1zzaA10 LEU 63 HD13 0.07 0.03 -0.24 -0.04 0.93 0.76 1zzaA10 LEU 63 HD23 0.07 -0.06 -0.04 -0.04 0.89 0.82 1zzaA10 LEU 64 H 0.09 0.14 -0.54 -0.55 8.37 7.51 1zzaA10 LEU 64 HA 0.06 0.04 0.39 -0.75 4.35 4.09 1zzaA10 LEU 64 HB2 0.05 0.14 0.23 -0.04 1.64 2.02 1zzaA10 LEU 64 HB3 0.03 0.05 0.14 -0.04 1.64 1.81 1zzaA10 LEU 64 HG 0.02 -0.01 0.06 -0.04 1.64 1.67 1zzaA10 LEU 64 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1zzaA10 LEU 64 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1zzaA10 VAL 65 H 0.02 0.68 0.05 -0.55 8.24 8.43 1zzaA10 VAL 65 HA 0.01 0.05 0.51 -0.75 4.13 3.94 1zzaA10 VAL 65 HB -0.05 -0.02 0.06 -0.04 2.12 2.07 1zzaA10 VAL 65 HG13 -0.04 0.02 0.06 -0.04 0.97 0.97 1zzaA10 VAL 65 HG23 -0.13 0.08 0.14 -0.04 0.95 1.00 1zzaA10 GLN 66 H 0.04 0.58 -0.08 -0.55 8.47 8.46 1zzaA10 GLN 66 HA 0.00 0.01 0.42 -0.75 4.36 4.04 1zzaA10 GLN 66 HB2 0.08 0.27 0.22 -0.04 2.15 2.68 1zzaA10 GLN 66 HB3 0.06 -0.01 0.15 -0.04 2.02 2.17 1zzaA10 GLN 66 HG2 0.03 -0.04 0.09 -0.04 2.40 2.44 1zzaA10 GLN 66 HG3 0.01 -0.06 0.09 -0.04 2.39 2.38 1zzaA10 GLN 66 HE21 0.17 0.63 -0.03 -0.04 6.97 7.70 1zzaA10 GLN 66 HE22 0.35 -0.10 -0.11 -0.04 7.69 7.79 1zzaA10 TYR 67 H 0.17 0.74 -0.08 -0.55 8.29 8.57 1zzaA10 TYR 67 HA 0.02 -0.01 0.43 -0.75 4.56 4.24 1zzaA10 TYR 67 HB2 0.02 0.32 0.22 -0.04 3.06 3.58 1zzaA10 TYR 67 HB3 0.01 0.02 0.04 -0.04 2.98 3.01 1zzaA10 TYR 67 HD2 0.02 -0.03 -0.02 -0.04 7.15 7.08 1zzaA10 TYR 67 HE2 0.01 0.00 -0.03 -0.04 6.85 6.80 1zzaA10 SER 68 H 0.13 0.49 -0.22 -0.55 8.46 8.32 1zzaA10 SER 68 HA 0.08 -0.02 0.39 -0.75 4.49 4.19 1zzaA10 SER 68 HB2 0.04 0.05 0.27 -0.04 3.95 4.26 1zzaA10 SER 68 HB3 0.03 -0.07 0.07 -0.04 3.93 3.92 1zzaA10 ALA 69 H 0.03 0.53 -0.33 -0.55 8.40 8.09 1zzaA10 ALA 69 HA 0.01 0.04 0.58 -0.75 4.34 4.21 1zzaA10 ALA 69 HB3 -0.01 0.06 0.10 -0.04 1.41 1.53 1zzaA10 LYS 70 H -0.01 0.69 0.04 -0.55 8.42 8.58 1zzaA10 LYS 70 HA -0.04 -0.04 0.42 -0.75 4.32 3.91 1zzaA10 LYS 70 HB2 -0.13 -0.07 0.06 -0.04 1.87 1.69 1zzaA10 LYS 70 HB3 -0.13 0.33 0.19 -0.04 1.79 2.13 1zzaA10 LYS 70 HG2 -0.24 0.10 0.17 -0.04 1.46 1.45 1zzaA10 LYS 70 HG3 -0.13 -0.03 -0.48 -0.04 1.46 0.77 1zzaA10 LYS 70 HD2 -0.84 -0.02 -0.07 -0.04 1.69 0.72 1zzaA10 LYS 70 HD3 -0.32 -0.04 -0.08 -0.04 1.68 1.20 1zzaA10 LYS 70 HE2 -0.37 0.05 -0.19 -0.04 2.99 2.45 1zzaA10 LYS 70 HE3 -1.54 -0.05 -0.07 -0.04 2.99 1.28 1zzaA10 GLY 71 H 0.05 0.69 -0.22 -0.55 8.43 8.40 1zzaA10 GLY 71 HA2 0.06 -0.05 0.35 -0.51 4.01 3.86 1zzaA10 GLY 71 HA3 0.08 0.09 0.30 -0.51 4.01 3.97 1zzaA10 PRO 72 HA 0.02 0.02 0.42 -0.51 4.44 4.38 1zzaA10 PRO 72 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 1zzaA10 PRO 72 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1zzaA10 PRO 72 HG2 0.01 0.16 0.19 -0.04 2.03 2.35 1zzaA10 PRO 72 HG3 0.01 0.03 0.15 -0.04 2.03 2.18 1zzaA10 PRO 72 HD2 0.03 0.05 -0.39 -0.04 3.68 3.32 1zzaA10 PRO 72 HD3 0.03 0.08 0.16 -0.04 3.65 3.88 1zzaA10 CYS 73 H 0.00 0.60 -0.19 -0.55 8.50 8.36 1zzaA10 CYS 73 HA -0.00 -0.01 0.42 -0.75 4.58 4.23 1zzaA10 CYS 73 HB2 -0.01 0.21 0.13 -0.04 2.97 3.26 1zzaA10 CYS 73 HB3 -0.02 -0.02 0.18 -0.04 2.97 3.08 1zzaA10 VAL 74 H -0.01 1.20 0.04 -0.55 8.24 8.92 1zzaA10 VAL 74 HA -0.00 -0.04 0.45 -0.75 4.13 3.78 1zzaA10 VAL 74 HB -0.00 0.20 0.17 -0.04 2.12 2.45 1zzaA10 VAL 74 HG13 0.00 -0.04 -0.07 -0.04 0.97 0.82 1zzaA10 VAL 74 HG23 -0.04 -0.06 0.00 -0.04 0.95 0.81 1zzaA10 GLU 75 H 0.01 0.71 -0.08 -0.55 8.60 8.69 1zzaA10 GLU 75 HA 0.01 -0.04 0.36 -0.75 4.29 3.87 1zzaA10 GLU 75 HB2 0.02 0.16 0.16 -0.04 2.09 2.39 1zzaA10 GLU 75 HB3 0.01 0.07 0.16 -0.04 1.99 2.20 1zzaA10 GLU 75 HG2 0.01 -0.05 0.05 -0.04 2.34 2.32 1zzaA10 GLU 75 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.28 1zzaA10 ARG 76 H 0.01 0.61 -0.30 -0.55 8.46 8.22 1zzaA10 ARG 76 HA 0.01 -0.02 0.40 -0.75 4.34 3.97 1zzaA10 ARG 76 HB2 0.00 0.21 0.30 -0.04 1.90 2.37 1zzaA10 ARG 76 HB3 0.00 -0.06 0.04 -0.04 1.80 1.74 1zzaA10 ARG 76 HG2 0.01 0.04 0.08 -0.04 1.67 1.75 1zzaA10 ARG 76 HG3 0.00 -0.06 -0.00 -0.04 1.67 1.57 1zzaA10 ARG 76 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1zzaA10 ARG 76 HD3 0.00 -0.02 0.06 -0.04 3.22 3.23 1zzaA10 LYS 77 H 0.00 0.70 0.04 -0.55 8.42 8.61 1zzaA10 LYS 77 HA 0.00 -0.01 0.41 -0.75 4.32 3.96 1zzaA10 LYS 77 HB2 0.00 0.17 0.28 -0.04 1.87 2.28 1zzaA10 LYS 77 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 1zzaA10 LYS 77 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 1zzaA10 LYS 77 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1zzaA10 LYS 77 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 1zzaA10 LYS 77 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1zzaA10 LYS 77 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1zzaA10 LYS 77 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1zzaA10 ALA 78 H 0.01 0.79 0.00 -0.55 8.40 8.65 1zzaA10 ALA 78 HA 0.01 -0.04 0.37 -0.75 4.34 3.92 1zzaA10 ALA 78 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 1zzaA10 LYS 79 H 0.01 0.56 -0.25 -0.55 8.42 8.19 1zzaA10 LYS 79 HA 0.01 -0.02 0.49 -0.75 4.32 4.04 1zzaA10 LYS 79 HB2 0.01 0.22 0.25 -0.04 1.87 2.31 1zzaA10 LYS 79 HB3 0.01 -0.07 0.02 -0.04 1.79 1.71 1zzaA10 LYS 79 HG2 0.01 -0.08 0.01 -0.04 1.46 1.36 1zzaA10 LYS 79 HG3 0.01 0.14 0.09 -0.04 1.46 1.66 1zzaA10 LYS 79 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1zzaA10 LYS 79 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1zzaA10 LYS 79 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1zzaA10 LYS 79 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1zzaA10 LEU 80 H 0.01 0.73 0.03 -0.55 8.37 8.59 1zzaA10 LEU 80 HA 0.00 -0.01 0.46 -0.75 4.35 4.05 1zzaA10 LEU 80 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 1zzaA10 LEU 80 HB3 0.00 -0.00 0.16 -0.04 1.64 1.76 1zzaA10 LEU 80 HG 0.00 0.02 0.01 -0.04 1.64 1.62 1zzaA10 LEU 80 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1zzaA10 LEU 80 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 1zzaA10 MET 81 H 0.01 0.76 0.00 -0.55 8.47 8.69 1zzaA10 MET 81 HA 0.00 0.06 0.59 -0.75 4.52 4.42 1zzaA10 MET 81 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 1zzaA10 MET 81 HB3 0.01 -0.04 -0.08 -0.04 2.03 1.88 1zzaA10 MET 81 HG2 0.01 -0.00 0.01 -0.04 2.63 2.61 1zzaA10 MET 81 HG3 0.01 -0.02 0.01 -0.04 2.56 2.52 1zzaA10 MET 81 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1zzaA10 THR 82 H 0.01 0.34 -0.23 -0.55 8.28 7.85 1zzaA10 THR 82 HA 0.01 0.05 0.41 -0.75 4.39 4.10 1zzaA10 THR 82 HB 0.00 0.15 0.07 -0.04 4.32 4.50 1zzaA10 THR 82 HG23 0.00 -0.06 0.07 -0.04 1.22 1.18 1zzaA10 PRO 83 HA 0.01 0.17 0.41 -0.51 4.44 4.53 1zzaA10 PRO 83 HB2 0.02 -0.04 0.16 -0.04 2.28 2.38 1zzaA10 PRO 83 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1zzaA10 PRO 83 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.97 1zzaA10 PRO 83 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 1zzaA10 PRO 83 HD2 0.01 0.16 0.23 -0.04 3.68 4.04 1zzaA10 PRO 83 HD3 0.01 0.08 0.08 -0.04 3.65 3.78 1zzaA10 ASN 84 H 0.01 0.19 -0.90 -0.55 8.53 7.28 1zzaA10 ASN 84 HA 0.02 0.02 0.38 -0.75 4.76 4.42 1zzaA10 ASN 84 HB2 0.01 0.09 0.05 -0.04 2.88 2.99 1zzaA10 ASN 84 HB3 0.01 -0.04 0.09 -0.04 2.79 2.82 1zzaA10 ASN 84 HD21 0.01 -0.02 -0.07 -0.04 7.03 6.92 1zzaA10 ASN 84 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 1zzaA10 GLY 85 H 0.02 0.65 -0.58 -0.55 8.43 7.97 1zzaA10 GLY 85 HA2 0.02 0.08 0.42 -0.51 4.01 4.02 1zzaA10 GLY 85 HA3 0.03 0.06 0.31 -0.51 4.01 3.89 1zzaA10 PRO 86 HA 0.05 0.42 0.18 -0.51 4.44 4.57 1zzaA10 PRO 86 HB2 0.02 0.02 -0.08 -0.04 2.28 2.20 1zzaA10 PRO 86 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1zzaA10 PRO 86 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 1zzaA10 PRO 86 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1zzaA10 PRO 86 HD2 0.02 0.16 0.25 -0.04 3.68 4.08 1zzaA10 PRO 86 HD3 0.03 0.14 0.19 -0.04 3.65 3.96 1zzaA10 GLU 87 H 0.03 0.09 -0.49 -0.55 8.60 7.68 1zzaA10 GLU 87 HA 0.02 0.03 0.27 -0.75 4.29 3.86 1zzaA10 GLU 87 HB2 0.02 0.02 -0.03 -0.04 2.09 2.07 1zzaA10 GLU 87 HB3 0.02 0.02 -0.06 -0.04 1.99 1.93 1zzaA10 GLU 87 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 1zzaA10 GLU 87 HG3 0.02 0.01 -0.04 -0.04 2.34 2.28 1zzaA10 VAL 88 H 0.05 0.29 -0.51 -0.55 8.24 7.52 1zzaA10 VAL 88 HA 0.07 0.11 0.78 -0.75 4.13 4.34 1zzaA10 VAL 88 HB 0.02 -0.05 -0.02 -0.04 2.12 2.04 1zzaA10 VAL 88 HG13 -0.00 0.10 -0.02 -0.04 0.97 1.01 1zzaA10 VAL 88 HG23 0.02 -0.03 0.07 -0.04 0.95 0.96 1zzaA10 HIS 89 H 0.12 0.30 -0.15 -0.55 8.41 8.13 1zzaA10 HIS 89 HA 0.00 0.04 0.63 -0.75 4.63 4.55 1zzaA10 HIS 89 HB2 0.00 0.02 -0.12 -0.04 3.26 3.13 1zzaA10 HIS 89 HB3 0.00 -0.08 0.06 -0.04 3.20 3.14 1zzaA10 HIS 89 HD2 0.00 -0.05 -0.02 -0.04 6.97 6.87 1zzaA10 HIS 89 HE1 0.00 -0.04 0.05 -0.04 7.75 7.71 1zzaA10 GLY 90 H -0.05 0.21 -0.02 -0.55 8.43 8.02 1zzaA10 GLY 90 HA2 0.01 0.19 0.63 -0.51 4.01 4.33 1zzaA10 GLY 90 HA3 0.00 0.07 0.17 -0.51 4.01 3.74