============================================================================= 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 1.970 -29.019 -0.639 -99.200 -91.000 TRP 35 1.040 1.861 9.799 0.635 -99.200 -91.000 TRP6 35 1.020 -0.448 9.974 0.013 -99.200 -91.000 TYR 37 0.840 -2.513 15.628 4.918 -99.200 -91.000 PHE 62 1.000 -18.495 7.534 -8.460 -99.200 -91.000 TYR 67 0.840 -12.399 18.536 -8.726 -99.200 -91.000 HIS 89 0.900 -19.731 34.370 4.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzaA12 GLY 1 HA2 0.02 -0.13 0.19 -0.51 4.01 3.58 1zzaA12 GLY 1 HA3 0.02 0.01 0.17 -0.51 4.01 3.71 1zzaA12 SER 2 H 0.01 0.07 0.04 -0.55 8.46 8.03 1zzaA12 SER 2 HA 0.01 -0.01 0.34 -0.75 4.49 4.07 1zzaA12 SER 2 HB2 0.01 -0.03 -0.33 -0.04 3.95 3.55 1zzaA12 SER 2 HB3 0.01 0.11 0.45 -0.04 3.93 4.46 1zzaA12 MET 3 H 0.01 0.08 0.05 -0.55 8.47 8.06 1zzaA12 MET 3 HA 0.01 0.05 0.29 -0.75 4.52 4.12 1zzaA12 MET 3 HB2 0.00 -0.03 0.20 -0.04 2.15 2.28 1zzaA12 MET 3 HB3 0.00 0.06 0.12 -0.04 2.03 2.17 1zzaA12 MET 3 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.56 1zzaA12 MET 3 HG3 0.00 -0.01 0.05 -0.04 2.56 2.57 1zzaA12 MET 3 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 1zzaA12 SER 4 H 0.01 0.31 0.19 -0.55 8.46 8.42 1zzaA12 SER 4 HA 0.01 0.11 0.66 -0.75 4.49 4.52 1zzaA12 SER 4 HB2 0.01 -0.01 0.04 -0.04 3.95 3.94 1zzaA12 SER 4 HB3 0.01 0.04 -0.32 -0.04 3.93 3.62 1zzaA12 ILE 5 H 0.01 0.12 0.09 -0.55 8.25 7.93 1zzaA12 ILE 5 HA 0.01 0.21 0.70 -0.75 4.18 4.35 1zzaA12 ILE 5 HB 0.01 -0.01 0.23 -0.04 1.89 2.07 1zzaA12 ILE 5 HG12 0.01 0.00 0.11 -0.04 1.49 1.57 1zzaA12 ILE 5 HG13 0.01 -0.02 0.15 -0.04 1.21 1.32 1zzaA12 ILE 5 HG23 0.01 0.02 0.00 -0.04 0.93 0.92 1zzaA12 ILE 5 HD13 0.01 0.02 0.08 -0.04 0.88 0.94 1zzaA12 MET 6 H 0.02 0.12 0.15 -0.55 8.47 8.21 1zzaA12 MET 6 HA 0.06 0.07 0.42 -0.75 4.52 4.31 1zzaA12 MET 6 HB2 0.02 -0.02 0.20 -0.04 2.15 2.30 1zzaA12 MET 6 HB3 0.05 0.05 -0.05 -0.04 2.03 2.03 1zzaA12 MET 6 HG2 0.06 0.02 0.09 -0.04 2.63 2.75 1zzaA12 MET 6 HG3 0.01 0.02 0.07 -0.04 2.56 2.61 1zzaA12 MET 6 HE3 0.01 0.01 0.01 -0.04 2.10 2.09 1zzaA12 ASP 7 H 0.04 0.05 -0.13 -0.55 8.40 7.81 1zzaA12 ASP 7 HA 0.04 0.50 0.29 -0.75 4.63 4.70 1zzaA12 ASP 7 HB2 0.02 0.04 -0.26 -0.04 2.71 2.47 1zzaA12 ASP 7 HB3 0.03 0.28 -0.32 -0.04 2.70 2.65 1zzaA12 HIS 8 H 0.11 1.14 0.10 -0.55 8.41 9.21 1zzaA12 HIS 8 HA 0.00 -0.07 0.31 -0.75 4.63 4.11 1zzaA12 HIS 8 HB2 0.00 -0.07 -0.54 -0.04 3.26 2.62 1zzaA12 HIS 8 HB3 0.00 0.10 0.09 -0.04 3.20 3.35 1zzaA12 HIS 8 HD2 0.00 -0.00 0.02 -0.04 6.97 6.95 1zzaA12 HIS 8 HE1 0.00 0.03 0.00 -0.04 7.75 7.73 1zzaA12 SER 9 H 0.01 0.07 -0.40 -0.55 8.46 7.59 1zzaA12 SER 9 HA 0.02 0.15 0.48 -0.75 4.49 4.39 1zzaA12 SER 9 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 1zzaA12 SER 9 HB3 -0.00 -0.06 -0.04 -0.04 3.93 3.78 1zzaA12 PRO 10 HA -0.03 0.11 0.42 -0.51 4.44 4.43 1zzaA12 PRO 10 HB2 -0.05 0.06 -0.02 -0.04 2.28 2.23 1zzaA12 PRO 10 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 1zzaA12 PRO 10 HG2 -0.07 -0.00 0.07 -0.04 2.03 1.98 1zzaA12 PRO 10 HG3 -0.03 0.12 0.07 -0.04 2.03 2.14 1zzaA12 PRO 10 HD2 -0.04 -0.04 0.12 -0.04 3.68 3.68 1zzaA12 PRO 10 HD3 -0.02 0.18 0.13 -0.04 3.65 3.90 1zzaA12 THR 11 H -0.16 0.13 -0.30 -0.55 8.28 7.40 1zzaA12 THR 11 HA -0.12 0.07 0.39 -0.75 4.39 3.98 1zzaA12 THR 11 HB -0.52 0.07 -0.03 -0.04 4.32 3.79 1zzaA12 THR 11 HG23 -0.22 0.01 0.01 -0.04 1.22 0.99 1zzaA12 THR 12 H -0.11 0.39 -0.23 -0.55 8.28 7.78 1zzaA12 THR 12 HA 0.04 -0.01 0.38 -0.75 4.39 4.05 1zzaA12 THR 12 HB 0.03 0.14 0.20 -0.04 4.32 4.65 1zzaA12 THR 12 HG23 0.05 -0.03 0.04 -0.04 1.22 1.24 1zzaA12 GLY 13 H -0.02 0.35 -0.48 -0.55 8.43 7.73 1zzaA12 GLY 13 HA2 -0.00 0.03 0.47 -0.51 4.01 4.00 1zzaA12 GLY 13 HA3 -0.01 0.07 0.34 -0.51 4.01 3.89 1zzaA12 VAL 14 H -0.03 0.65 0.09 -0.55 8.24 8.40 1zzaA12 VAL 14 HA -0.01 -0.01 0.39 -0.75 4.13 3.75 1zzaA12 VAL 14 HB -0.02 -0.03 0.07 -0.04 2.12 2.10 1zzaA12 VAL 14 HG13 -0.02 -0.03 0.08 -0.04 0.97 0.96 1zzaA12 VAL 14 HG23 -0.04 0.04 0.13 -0.04 0.95 1.04 1zzaA12 VAL 15 H -0.02 0.62 -0.34 -0.55 8.24 7.95 1zzaA12 VAL 15 HA 0.00 -0.00 0.45 -0.75 4.13 3.83 1zzaA12 VAL 15 HB 0.01 0.11 0.17 -0.04 2.12 2.37 1zzaA12 VAL 15 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1zzaA12 VAL 15 HG23 0.00 -0.05 -0.02 -0.04 0.95 0.85 1zzaA12 THR 16 H 0.00 0.64 -0.08 -0.55 8.28 8.30 1zzaA12 THR 16 HA 0.01 -0.02 0.44 -0.75 4.39 4.06 1zzaA12 THR 16 HB 0.00 0.11 0.33 -0.04 4.32 4.72 1zzaA12 THR 16 HG23 0.00 -0.04 -0.03 -0.04 1.22 1.12 1zzaA12 VAL 17 H -0.00 0.72 -0.03 -0.55 8.24 8.38 1zzaA12 VAL 17 HA -0.00 -0.00 0.44 -0.75 4.13 3.82 1zzaA12 VAL 17 HB -0.00 -0.05 0.07 -0.04 2.12 2.09 1zzaA12 VAL 17 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.94 1zzaA12 VAL 17 HG23 -0.01 0.06 0.10 -0.04 0.95 1.06 1zzaA12 ILE 18 H -0.00 0.53 -0.29 -0.55 8.25 7.94 1zzaA12 ILE 18 HA -0.00 -0.02 0.49 -0.75 4.18 3.89 1zzaA12 ILE 18 HB -0.00 0.14 0.31 -0.04 1.89 2.31 1zzaA12 ILE 18 HG12 -0.00 0.09 0.12 -0.04 1.49 1.65 1zzaA12 ILE 18 HG13 -0.00 -0.06 0.01 -0.04 1.21 1.12 1zzaA12 ILE 18 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.81 1zzaA12 ILE 18 HD13 -0.00 -0.03 0.03 -0.04 0.88 0.84 1zzaA12 VAL 19 H 0.00 0.78 -0.05 -0.55 8.24 8.42 1zzaA12 VAL 19 HA 0.00 -0.01 0.45 -0.75 4.13 3.83 1zzaA12 VAL 19 HB 0.01 0.15 0.26 -0.04 2.12 2.49 1zzaA12 VAL 19 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.86 1zzaA12 VAL 19 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1zzaA12 ILE 20 H 0.00 0.69 -0.08 -0.55 8.25 8.32 1zzaA12 ILE 20 HA 0.00 -0.00 0.43 -0.75 4.18 3.85 1zzaA12 ILE 20 HB -0.00 0.08 0.25 -0.04 1.89 2.18 1zzaA12 ILE 20 HG12 0.00 0.19 0.12 -0.04 1.49 1.76 1zzaA12 ILE 20 HG13 0.00 -0.05 -0.00 -0.04 1.21 1.12 1zzaA12 ILE 20 HG23 -0.00 -0.03 -0.08 -0.04 0.93 0.79 1zzaA12 ILE 20 HD13 0.00 -0.02 0.02 -0.04 0.88 0.84 1zzaA12 LEU 21 H -0.00 0.78 -0.09 -0.55 8.37 8.52 1zzaA12 LEU 21 HA -0.00 -0.04 0.43 -0.75 4.35 3.99 1zzaA12 LEU 21 HB2 -0.00 0.15 0.32 -0.04 1.64 2.07 1zzaA12 LEU 21 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.59 1zzaA12 LEU 21 HG -0.00 -0.02 0.09 -0.04 1.64 1.68 1zzaA12 LEU 21 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1zzaA12 LEU 21 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.86 1zzaA12 ILE 22 H 0.00 0.85 -0.06 -0.55 8.25 8.50 1zzaA12 ILE 22 HA 0.00 -0.05 0.41 -0.75 4.18 3.79 1zzaA12 ILE 22 HB 0.00 0.14 0.28 -0.04 1.89 2.27 1zzaA12 ILE 22 HG12 0.00 0.09 0.13 -0.04 1.49 1.68 1zzaA12 ILE 22 HG13 0.00 -0.06 0.00 -0.04 1.21 1.12 1zzaA12 ILE 22 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1zzaA12 ILE 22 HD13 0.00 -0.03 0.04 -0.04 0.88 0.86 1zzaA12 ALA 23 H 0.00 0.73 -0.19 -0.55 8.40 8.40 1zzaA12 ALA 23 HA 0.00 -0.03 0.44 -0.75 4.34 4.00 1zzaA12 ALA 23 HB3 0.00 0.03 0.15 -0.04 1.41 1.56 1zzaA12 ILE 24 H -0.00 0.80 -0.01 -0.55 8.25 8.48 1zzaA12 ILE 24 HA -0.00 -0.03 0.43 -0.75 4.18 3.82 1zzaA12 ILE 24 HB -0.00 0.15 0.29 -0.04 1.89 2.28 1zzaA12 ILE 24 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.42 1zzaA12 ILE 24 HG13 -0.00 0.11 0.11 -0.04 1.21 1.39 1zzaA12 ILE 24 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1zzaA12 ILE 24 HD13 -0.00 -0.04 -0.06 -0.04 0.88 0.74 1zzaA12 ALA 25 H -0.00 0.81 -0.02 -0.55 8.40 8.64 1zzaA12 ALA 25 HA -0.00 -0.04 0.43 -0.75 4.34 3.97 1zzaA12 ALA 25 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1zzaA12 ALA 26 H 0.00 0.76 -0.10 -0.55 8.40 8.52 1zzaA12 ALA 26 HA 0.01 -0.03 0.44 -0.75 4.34 4.00 1zzaA12 ALA 26 HB3 0.01 0.03 0.16 -0.04 1.41 1.56 1zzaA12 LEU 27 H 0.00 0.78 -0.08 -0.55 8.37 8.52 1zzaA12 LEU 27 HA 0.01 -0.02 0.43 -0.75 4.35 4.02 1zzaA12 LEU 27 HB2 0.00 -0.02 0.14 -0.04 1.64 1.72 1zzaA12 LEU 27 HB3 -0.00 0.15 0.29 -0.04 1.64 2.04 1zzaA12 LEU 27 HG 0.00 -0.06 -0.03 -0.04 1.64 1.51 1zzaA12 LEU 27 HD13 0.00 -0.01 0.01 -0.04 0.93 0.88 1zzaA12 LEU 27 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 1zzaA12 GLY 28 H -0.00 0.77 -0.01 -0.55 8.43 8.64 1zzaA12 GLY 28 HA2 -0.02 0.05 0.49 -0.51 4.01 4.02 1zzaA12 GLY 28 HA3 -0.01 0.01 0.41 -0.51 4.01 3.91 1zzaA12 ALA 29 H 0.01 0.75 -0.07 -0.55 8.40 8.54 1zzaA12 ALA 29 HA 0.03 -0.02 0.43 -0.75 4.34 4.02 1zzaA12 ALA 29 HB3 0.02 0.05 0.14 -0.04 1.41 1.58 1zzaA12 LEU 30 H 0.02 0.73 -0.09 -0.55 8.37 8.49 1zzaA12 LEU 30 HA 0.04 -0.04 0.43 -0.75 4.35 4.02 1zzaA12 LEU 30 HB2 0.02 0.15 0.31 -0.04 1.64 2.08 1zzaA12 LEU 30 HB3 0.03 -0.07 0.04 -0.04 1.64 1.60 1zzaA12 LEU 30 HG 0.02 -0.01 0.07 -0.04 1.64 1.68 1zzaA12 LEU 30 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1zzaA12 LEU 30 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 1zzaA12 ILE 31 H 0.03 0.67 -0.15 -0.55 8.25 8.25 1zzaA12 ILE 31 HA 0.07 -0.02 0.50 -0.75 4.18 3.98 1zzaA12 ILE 31 HB 0.00 0.18 0.26 -0.04 1.89 2.29 1zzaA12 ILE 31 HG12 0.01 -0.07 0.00 -0.04 1.49 1.40 1zzaA12 ILE 31 HG13 0.02 -0.04 -0.01 -0.04 1.21 1.15 1zzaA12 ILE 31 HG23 -0.03 0.03 -0.14 -0.04 0.93 0.75 1zzaA12 ILE 31 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 1zzaA12 LEU 32 H 0.05 0.79 0.11 -0.55 8.37 8.78 1zzaA12 LEU 32 HA 0.19 0.03 0.44 -0.75 4.35 4.25 1zzaA12 LEU 32 HB2 0.03 0.07 0.18 -0.04 1.64 1.88 1zzaA12 LEU 32 HB3 0.09 0.00 0.19 -0.04 1.64 1.87 1zzaA12 LEU 32 HG 0.28 -0.05 0.06 -0.04 1.64 1.90 1zzaA12 LEU 32 HD13 -0.03 0.02 0.05 -0.04 0.93 0.93 1zzaA12 LEU 32 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.88 1zzaA12 GLY 33 H 0.10 0.73 -0.11 -0.55 8.43 8.61 1zzaA12 GLY 33 HA2 0.11 -0.02 0.41 -0.51 4.01 3.99 1zzaA12 GLY 33 HA3 0.08 0.01 0.32 -0.51 4.01 3.90 1zzaA12 CYS 34 H 0.10 0.56 -0.05 -0.55 8.50 8.56 1zzaA12 CYS 34 HA 0.06 -0.06 0.36 -0.75 4.58 4.19 1zzaA12 CYS 34 HB2 0.07 0.25 0.27 -0.04 2.97 3.52 1zzaA12 CYS 34 HB3 0.12 0.01 0.13 -0.04 2.97 3.18 1zzaA12 TRP 35 H 0.30 0.65 -0.30 -0.55 7.97 8.07 1zzaA12 TRP 35 HA 0.03 -0.13 0.48 -0.75 4.62 4.24 1zzaA12 TRP 35 HB2 0.02 -0.02 0.13 -0.04 3.23 3.32 1zzaA12 TRP 35 HB3 0.02 0.13 0.27 -0.04 3.23 3.60 1zzaA12 TRP 35 HD1 0.02 -0.14 -0.05 -0.04 7.22 7.01 1zzaA12 TRP 35 HE1 0.01 -0.24 -0.27 -0.04 10.20 9.67 1zzaA12 TRP 35 HE3 0.00 0.10 0.02 -0.04 7.59 7.67 1zzaA12 TRP 35 HZ2 -0.03 -0.10 -0.23 -0.04 7.44 7.04 1zzaA12 TRP 35 HZ3 -0.03 -0.02 -0.06 -0.04 7.13 6.98 1zzaA12 TRP 35 HH2 -0.06 -0.06 -0.11 -0.04 7.19 6.91 1zzaA12 CYS 36 H 0.32 0.78 0.10 -0.55 8.50 9.16 1zzaA12 CYS 36 HA -0.03 -0.04 0.43 -0.75 4.58 4.18 1zzaA12 CYS 36 HB2 -0.02 0.25 -0.48 -0.04 2.97 2.68 1zzaA12 CYS 36 HB3 -0.09 -0.09 0.22 -0.04 2.97 2.98 1zzaA12 TYR 37 H -0.49 0.93 0.50 -0.55 8.29 8.68 1zzaA12 TYR 37 HA -0.72 0.17 0.84 -0.75 4.56 4.09 1zzaA12 TYR 37 HB2 -0.33 0.08 0.14 -0.04 3.06 2.91 1zzaA12 TYR 37 HB3 -0.31 -0.06 -0.01 -0.04 2.98 2.56 1zzaA12 TYR 37 HD2 -0.18 -0.01 -0.11 -0.04 7.15 6.81 1zzaA12 TYR 37 HE2 -0.08 -0.00 -0.00 -0.04 6.85 6.72 1zzaA12 LEU 38 H -0.34 0.16 0.07 -0.55 8.37 7.71 1zzaA12 LEU 38 HA 0.52 0.07 0.25 -0.75 4.35 4.44 1zzaA12 LEU 38 HB2 0.18 0.02 0.14 -0.04 1.64 1.94 1zzaA12 LEU 38 HB3 0.10 0.02 0.10 -0.04 1.64 1.82 1zzaA12 LEU 38 HG 0.06 -0.01 -0.14 -0.04 1.64 1.51 1zzaA12 LEU 38 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 1zzaA12 LEU 38 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89 1zzaA12 ARG 39 H -0.27 0.79 -0.54 -0.55 8.46 7.89 1zzaA12 ARG 39 HA 0.06 0.11 0.64 -0.75 4.34 4.39 1zzaA12 ARG 39 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 1zzaA12 ARG 39 HB3 -0.04 -0.05 -0.00 -0.04 1.80 1.67 1zzaA12 ARG 39 HG2 -0.23 0.24 0.22 -0.04 1.67 1.86 1zzaA12 ARG 39 HG3 0.04 -0.03 -0.00 -0.04 1.67 1.63 1zzaA12 ARG 39 HD2 -0.00 -0.05 0.04 -0.04 3.22 3.17 1zzaA12 ARG 39 HD3 -0.06 -0.10 0.06 -0.04 3.22 3.08 1zzaA12 LEU 40 H 0.32 0.29 0.01 -0.55 8.37 8.45 1zzaA12 LEU 40 HA 0.17 0.17 0.87 -0.75 4.35 4.81 1zzaA12 LEU 40 HB2 0.31 0.09 0.11 -0.04 1.64 2.11 1zzaA12 LEU 40 HB3 0.30 -0.01 0.23 -0.04 1.64 2.12 1zzaA12 LEU 40 HG 0.11 0.08 -0.01 -0.04 1.64 1.78 1zzaA12 LEU 40 HD13 0.09 0.03 -0.04 -0.04 0.93 0.97 1zzaA12 LEU 40 HD23 0.09 -0.02 0.03 -0.04 0.89 0.95 1zzaA12 GLN 41 H 0.24 0.30 -0.37 -0.55 8.47 8.10 1zzaA12 GLN 41 HA -0.03 0.14 0.32 -0.75 4.36 4.04 1zzaA12 GLN 41 HB2 0.20 0.11 -0.08 -0.04 2.15 2.34 1zzaA12 GLN 41 HB3 0.07 -0.15 -0.12 -0.04 2.02 1.78 1zzaA12 GLN 41 HG2 0.07 0.06 -0.16 -0.04 2.40 2.33 1zzaA12 GLN 41 HG3 -0.03 0.01 0.07 -0.04 2.39 2.41 1zzaA12 GLN 41 HE21 -0.11 -0.02 -0.14 -0.04 6.97 6.66 1zzaA12 GLN 41 HE22 0.12 0.03 -0.13 -0.04 7.69 7.67 1zzaA12 ARG 42 H 0.07 0.08 -0.71 -0.55 8.46 7.34 1zzaA12 ARG 42 HA 0.02 0.04 0.29 -0.75 4.34 3.94 1zzaA12 ARG 42 HB2 -0.02 0.06 -0.08 -0.04 1.90 1.82 1zzaA12 ARG 42 HB3 -0.06 0.20 -0.27 -0.04 1.80 1.62 1zzaA12 ARG 42 HG2 -0.04 -0.08 -0.01 -0.04 1.67 1.50 1zzaA12 ARG 42 HG3 -0.02 0.03 -0.26 -0.04 1.67 1.38 1zzaA12 ARG 42 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1zzaA12 ARG 42 HD3 -0.01 0.04 -0.02 -0.04 3.22 3.18 1zzaA12 ILE 43 H -0.03 0.95 0.43 -0.55 8.25 9.04 1zzaA12 ILE 43 HA -0.01 0.01 0.38 -0.75 4.18 3.81 1zzaA12 ILE 43 HB -0.04 0.11 0.20 -0.04 1.89 2.12 1zzaA12 ILE 43 HG12 -0.02 -0.02 0.02 -0.04 1.49 1.43 1zzaA12 ILE 43 HG13 -0.04 -0.07 -0.05 -0.04 1.21 1.01 1zzaA12 ILE 43 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1zzaA12 ILE 43 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1zzaA12 SER 44 H 0.02 -0.09 -0.91 -0.55 8.46 6.94 1zzaA12 SER 44 HA 0.05 0.00 0.10 -0.75 4.49 3.88 1zzaA12 SER 44 HB2 0.02 0.05 -0.30 -0.04 3.95 3.68 1zzaA12 SER 44 HB3 0.01 0.31 0.06 -0.04 3.93 4.27 1zzaA12 GLN 45 H 0.03 0.09 0.10 -0.55 8.47 8.14 1zzaA12 GLN 45 HA 0.02 0.02 0.34 -0.75 4.36 3.99 1zzaA12 GLN 45 HB2 0.01 0.21 -0.42 -0.04 2.15 1.90 1zzaA12 GLN 45 HB3 0.01 -0.08 0.15 -0.04 2.02 2.06 1zzaA12 GLN 45 HG2 0.01 0.00 0.05 -0.04 2.40 2.42 1zzaA12 GLN 45 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 1zzaA12 GLN 45 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.83 1zzaA12 GLN 45 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1zzaA12 SER 46 H 0.01 0.08 0.15 -0.55 8.46 8.16 1zzaA12 SER 46 HA 0.04 0.17 0.58 -0.75 4.49 4.52 1zzaA12 SER 46 HB2 0.01 -0.08 -0.17 -0.04 3.95 3.67 1zzaA12 SER 46 HB3 0.01 -0.03 0.17 -0.04 3.93 4.04 1zzaA12 GLU 47 H 0.01 0.42 0.10 -0.55 8.60 8.58 1zzaA12 GLU 47 HA -0.02 0.17 0.93 -0.75 4.29 4.63 1zzaA12 GLU 47 HB2 -0.01 0.08 0.05 -0.04 2.09 2.16 1zzaA12 GLU 47 HB3 -0.02 -0.08 0.03 -0.04 1.99 1.88 1zzaA12 GLU 47 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.27 1zzaA12 GLU 47 HG3 -0.01 0.14 -0.33 -0.04 2.34 2.10 1zzaA12 ASP 48 H -0.04 0.14 0.11 -0.55 8.40 8.06 1zzaA12 ASP 48 HA -0.10 0.19 0.73 -0.75 4.63 4.69 1zzaA12 ASP 48 HB2 -0.07 0.02 -0.31 -0.04 2.71 2.31 1zzaA12 ASP 48 HB3 -0.09 0.04 -0.02 -0.04 2.70 2.59 1zzaA12 GLU 49 H -0.05 0.06 -0.01 -0.55 8.60 8.05 1zzaA12 GLU 49 HA -0.05 0.16 0.47 -0.75 4.29 4.12 1zzaA12 GLU 49 HB2 -0.03 -0.05 0.17 -0.04 2.09 2.13 1zzaA12 GLU 49 HB3 -0.03 0.05 0.22 -0.04 1.99 2.18 1zzaA12 GLU 49 HG2 -0.03 0.01 0.04 -0.04 2.34 2.33 1zzaA12 GLU 49 HG3 -0.03 0.06 0.03 -0.04 2.34 2.35 1zzaA12 GLU 50 H -0.08 0.64 -0.23 -0.55 8.60 8.39 1zzaA12 GLU 50 HA -0.05 0.23 0.80 -0.75 4.29 4.52 1zzaA12 GLU 50 HB2 -0.07 0.05 -0.23 -0.04 2.09 1.80 1zzaA12 GLU 50 HB3 -0.09 -0.16 0.11 -0.04 1.99 1.81 1zzaA12 GLU 50 HG2 -0.05 0.06 0.10 -0.04 2.34 2.42 1zzaA12 GLU 50 HG3 -0.05 0.11 0.00 -0.04 2.34 2.37 1zzaA12 SER 51 H -0.07 -0.10 0.14 -0.55 8.46 7.88 1zzaA12 SER 51 HA -0.05 0.23 0.60 -0.75 4.49 4.52 1zzaA12 SER 51 HB2 -0.04 0.01 -0.37 -0.04 3.95 3.51 1zzaA12 SER 51 HB3 -0.04 -0.01 -0.02 -0.04 3.93 3.82 1zzaA12 ILE 52 H -0.06 0.02 0.17 -0.55 8.25 7.83 1zzaA12 ILE 52 HA -0.05 0.14 0.48 -0.75 4.18 4.00 1zzaA12 ILE 52 HB -0.06 -0.07 0.16 -0.04 1.89 1.87 1zzaA12 ILE 52 HG12 -0.03 0.07 0.02 -0.04 1.49 1.51 1zzaA12 ILE 52 HG13 -0.04 -0.12 0.07 -0.04 1.21 1.08 1zzaA12 ILE 52 HG23 -0.03 0.03 -0.05 -0.04 0.93 0.84 1zzaA12 ILE 52 HD13 -0.03 0.02 0.03 -0.04 0.88 0.86 1zzaA12 VAL 53 H -0.11 -0.07 0.02 -0.55 8.24 7.52 1zzaA12 VAL 53 HA -0.23 0.17 0.45 -0.75 4.13 3.76 1zzaA12 VAL 53 HB -0.38 0.12 0.03 -0.04 2.12 1.85 1zzaA12 VAL 53 HG13 -0.11 -0.01 -0.03 -0.04 0.97 0.77 1zzaA12 VAL 53 HG23 -0.18 -0.06 0.01 -0.04 0.95 0.69 1zzaA12 GLY 54 H -0.16 -0.19 -0.49 -0.55 8.43 7.03 1zzaA12 GLY 54 HA2 -0.28 0.23 0.69 -0.51 4.01 4.14 1zzaA12 GLY 54 HA3 -0.16 0.11 0.29 -0.51 4.01 3.74 1zzaA12 ASP 55 H -0.14 0.28 -0.51 -0.55 8.40 7.48 1zzaA12 ASP 55 HA -0.05 -0.00 0.43 -0.75 4.63 4.26 1zzaA12 ASP 55 HB2 -0.05 0.18 0.07 -0.04 2.71 2.88 1zzaA12 ASP 55 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.64 1zzaA12 GLY 56 H -0.02 -0.01 0.16 -0.55 8.43 8.01 1zzaA12 GLY 56 HA2 -0.00 -0.03 0.28 -0.51 4.01 3.75 1zzaA12 GLY 56 HA3 -0.00 0.25 0.78 -0.51 4.01 4.53 1zzaA12 GLU 57 H -0.01 -0.01 0.16 -0.55 8.60 8.20 1zzaA12 GLU 57 HA -0.01 -0.01 0.36 -0.75 4.29 3.88 1zzaA12 GLU 57 HB2 0.00 0.08 -0.61 -0.04 2.09 1.53 1zzaA12 GLU 57 HB3 0.01 0.05 0.34 -0.04 1.99 2.34 1zzaA12 GLU 57 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 1zzaA12 GLU 57 HG3 0.01 -0.00 0.01 -0.04 2.34 2.31 1zzaA12 THR 58 H -0.03 0.04 -0.10 -0.55 8.28 7.63 1zzaA12 THR 58 HA -0.05 0.07 0.36 -0.75 4.39 4.01 1zzaA12 THR 58 HB -0.02 0.27 0.06 -0.04 4.32 4.58 1zzaA12 THR 58 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 1zzaA12 LYS 59 H -0.01 0.98 0.17 -0.55 8.42 9.00 1zzaA12 LYS 59 HA -0.02 0.09 0.25 -0.75 4.32 3.89 1zzaA12 LYS 59 HB2 -0.03 -0.07 -0.51 -0.04 1.87 1.21 1zzaA12 LYS 59 HB3 -0.01 -0.05 -0.08 -0.04 1.79 1.60 1zzaA12 LYS 59 HG2 -0.01 -0.11 0.07 -0.04 1.46 1.38 1zzaA12 LYS 59 HG3 -0.06 0.31 0.26 -0.04 1.46 1.93 1zzaA12 LYS 59 HD2 -0.03 -0.07 -0.09 -0.04 1.69 1.46 1zzaA12 LYS 59 HD3 -0.05 -0.03 -0.05 -0.04 1.68 1.51 1zzaA12 LYS 59 HE2 -0.05 -0.09 -0.31 -0.04 2.99 2.51 1zzaA12 LYS 59 HE3 -0.06 -0.28 -0.33 -0.04 2.99 2.28 1zzaA12 GLU 60 H 0.02 0.13 0.09 -0.55 8.60 8.29 1zzaA12 GLU 60 HA 0.05 0.16 0.58 -0.75 4.29 4.32 1zzaA12 GLU 60 HB2 0.05 0.08 0.19 -0.04 2.09 2.37 1zzaA12 GLU 60 HB3 0.07 -0.14 0.19 -0.04 1.99 2.07 1zzaA12 GLU 60 HG2 0.05 0.11 0.07 -0.04 2.34 2.53 1zzaA12 GLU 60 HG3 0.06 0.06 0.04 -0.04 2.34 2.45 1zzaA12 PRO 61 HA 0.02 0.13 0.46 -0.51 4.44 4.53 1zzaA12 PRO 61 HB2 0.03 0.00 0.04 -0.04 2.28 2.31 1zzaA12 PRO 61 HB3 0.02 0.10 0.14 -0.04 2.02 2.24 1zzaA12 PRO 61 HG2 0.09 -0.05 0.15 -0.04 2.03 2.19 1zzaA12 PRO 61 HG3 0.04 0.11 0.17 -0.04 2.03 2.30 1zzaA12 PRO 61 HD2 0.07 -0.01 0.34 -0.04 3.68 4.04 1zzaA12 PRO 61 HD3 0.04 0.69 0.51 -0.04 3.65 4.85 1zzaA12 PHE 62 H 0.20 0.21 -0.03 -0.55 8.34 8.17 1zzaA12 PHE 62 HA 0.02 0.09 0.44 -0.75 4.62 4.41 1zzaA12 PHE 62 HB2 0.01 0.05 0.13 -0.04 3.15 3.30 1zzaA12 PHE 62 HB3 0.02 0.04 -0.01 -0.04 3.06 3.07 1zzaA12 PHE 62 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.21 1zzaA12 PHE 62 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 1zzaA12 PHE 62 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1zzaA12 LEU 63 H 0.15 0.15 -0.48 -0.55 8.37 7.65 1zzaA12 LEU 63 HA 0.17 0.02 0.34 -0.75 4.35 4.13 1zzaA12 LEU 63 HB2 0.08 0.26 0.11 -0.04 1.64 2.05 1zzaA12 LEU 63 HB3 0.07 0.04 -0.05 -0.04 1.64 1.66 1zzaA12 LEU 63 HG 0.12 -0.05 0.03 -0.04 1.64 1.70 1zzaA12 LEU 63 HD13 0.06 0.02 0.04 -0.04 0.93 1.02 1zzaA12 LEU 63 HD23 0.15 -0.00 0.02 -0.04 0.89 1.02 1zzaA12 LEU 64 H 0.03 0.30 -0.42 -0.55 8.37 7.73 1zzaA12 LEU 64 HA 0.00 0.04 0.37 -0.75 4.35 4.01 1zzaA12 LEU 64 HB2 -0.02 0.34 0.22 -0.04 1.64 2.14 1zzaA12 LEU 64 HB3 -0.04 -0.01 0.02 -0.04 1.64 1.58 1zzaA12 LEU 64 HG -0.03 -0.03 0.06 -0.04 1.64 1.60 1zzaA12 LEU 64 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1zzaA12 LEU 64 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 1zzaA12 VAL 65 H -0.12 0.27 -0.17 -0.55 8.24 7.67 1zzaA12 VAL 65 HA -0.07 0.07 0.52 -0.75 4.13 3.89 1zzaA12 VAL 65 HB -0.55 0.06 0.13 -0.04 2.12 1.73 1zzaA12 VAL 65 HG13 -0.18 0.00 -0.01 -0.04 0.97 0.73 1zzaA12 VAL 65 HG23 -0.25 -0.00 0.04 -0.04 0.95 0.70 1zzaA12 GLN 66 H -0.03 0.79 0.05 -0.55 8.47 8.73 1zzaA12 GLN 66 HA 0.09 0.00 0.37 -0.75 4.36 4.07 1zzaA12 GLN 66 HB2 0.21 0.14 0.10 -0.04 2.15 2.56 1zzaA12 GLN 66 HB3 0.15 0.03 0.02 -0.04 2.02 2.18 1zzaA12 GLN 66 HG2 0.17 -0.01 0.06 -0.04 2.40 2.59 1zzaA12 GLN 66 HG3 0.48 -0.02 -0.02 -0.04 2.39 2.79 1zzaA12 GLN 66 HE21 0.23 -0.08 -0.14 -0.04 6.97 6.94 1zzaA12 GLN 66 HE22 0.09 0.02 -0.04 -0.04 7.69 7.73 1zzaA12 TYR 67 H 0.18 0.69 -0.29 -0.55 8.29 8.32 1zzaA12 TYR 67 HA 0.01 -0.01 0.53 -0.75 4.56 4.34 1zzaA12 TYR 67 HB2 0.01 0.23 0.15 -0.04 3.06 3.42 1zzaA12 TYR 67 HB3 -0.00 0.06 0.08 -0.04 2.98 3.08 1zzaA12 TYR 67 HD2 0.01 0.00 -0.06 -0.04 7.15 7.06 1zzaA12 TYR 67 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1zzaA12 SER 68 H 0.12 0.51 -0.03 -0.55 8.46 8.52 1zzaA12 SER 68 HA 0.08 -0.02 0.40 -0.75 4.49 4.19 1zzaA12 SER 68 HB2 -0.00 -0.03 0.29 -0.04 3.95 4.16 1zzaA12 SER 68 HB3 0.00 -0.07 0.08 -0.04 3.93 3.91 1zzaA12 ALA 69 H 0.01 0.63 -0.38 -0.55 8.40 8.11 1zzaA12 ALA 69 HA -0.01 0.06 0.64 -0.75 4.34 4.28 1zzaA12 ALA 69 HB3 -0.00 0.00 0.07 -0.04 1.41 1.44 1zzaA12 LYS 70 H -0.03 0.51 0.04 -0.55 8.42 8.40 1zzaA12 LYS 70 HA -0.05 -0.04 0.41 -0.75 4.32 3.89 1zzaA12 LYS 70 HB2 -0.16 0.14 0.37 -0.04 1.87 2.18 1zzaA12 LYS 70 HB3 -0.15 -0.07 0.03 -0.04 1.79 1.55 1zzaA12 LYS 70 HG2 -0.03 -0.08 0.08 -0.04 1.46 1.39 1zzaA12 LYS 70 HG3 -0.01 0.16 0.21 -0.04 1.46 1.78 1zzaA12 LYS 70 HD2 -0.09 -0.03 0.00 -0.04 1.69 1.54 1zzaA12 LYS 70 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 1zzaA12 LYS 70 HE2 0.04 -0.03 0.03 -0.04 2.99 2.99 1zzaA12 LYS 70 HE3 -0.02 -0.02 -0.16 -0.04 2.99 2.74 1zzaA12 GLY 71 H -0.15 0.62 0.03 -0.55 8.43 8.39 1zzaA12 GLY 71 HA2 -0.13 -0.06 0.36 -0.51 4.01 3.67 1zzaA12 GLY 71 HA3 -0.04 0.10 0.31 -0.51 4.01 3.87 1zzaA12 PRO 72 HA -0.00 0.01 0.43 -0.51 4.44 4.37 1zzaA12 PRO 72 HB2 -0.00 -0.01 0.01 -0.04 2.28 2.24 1zzaA12 PRO 72 HB3 0.00 -0.02 0.10 -0.04 2.02 2.07 1zzaA12 PRO 72 HG2 -0.01 0.11 0.19 -0.04 2.03 2.28 1zzaA12 PRO 72 HG3 0.00 0.12 0.20 -0.04 2.03 2.31 1zzaA12 PRO 72 HD2 -0.02 -0.00 -0.73 -0.04 3.68 2.89 1zzaA12 PRO 72 HD3 0.02 0.04 0.07 -0.04 3.65 3.73 1zzaA12 CYS 73 H -0.02 0.72 -0.07 -0.55 8.50 8.58 1zzaA12 CYS 73 HA -0.01 -0.05 0.41 -0.75 4.58 4.18 1zzaA12 CYS 73 HB2 -0.02 0.37 0.16 -0.04 2.97 3.44 1zzaA12 CYS 73 HB3 -0.02 -0.03 0.12 -0.04 2.97 2.99 1zzaA12 VAL 74 H -0.04 1.14 -0.07 -0.55 8.24 8.72 1zzaA12 VAL 74 HA -0.02 -0.03 0.45 -0.75 4.13 3.77 1zzaA12 VAL 74 HB -0.06 0.20 0.16 -0.04 2.12 2.39 1zzaA12 VAL 74 HG13 -0.03 -0.03 -0.12 -0.04 0.97 0.75 1zzaA12 VAL 74 HG23 -0.06 -0.02 -0.02 -0.04 0.95 0.82 1zzaA12 GLU 75 H -0.02 0.75 0.05 -0.55 8.60 8.84 1zzaA12 GLU 75 HA -0.01 -0.04 0.38 -0.75 4.29 3.87 1zzaA12 GLU 75 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.17 1zzaA12 GLU 75 HB3 -0.01 0.06 0.31 -0.04 1.99 2.31 1zzaA12 GLU 75 HG2 -0.00 -0.05 -0.15 -0.04 2.34 2.10 1zzaA12 GLU 75 HG3 0.00 -0.04 0.00 -0.04 2.34 2.27 1zzaA12 ARG 76 H -0.01 0.77 -0.28 -0.55 8.46 8.39 1zzaA12 ARG 76 HA -0.00 -0.00 0.45 -0.75 4.34 4.03 1zzaA12 ARG 76 HB2 -0.01 0.28 0.23 -0.04 1.90 2.36 1zzaA12 ARG 76 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 1zzaA12 ARG 76 HG2 -0.00 -0.05 0.01 -0.04 1.67 1.59 1zzaA12 ARG 76 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.61 1zzaA12 ARG 76 HD2 -0.00 0.25 -0.23 -0.04 3.22 3.20 1zzaA12 ARG 76 HD3 -0.00 -0.06 -0.06 -0.04 3.22 3.06 1zzaA12 LYS 77 H -0.01 0.66 0.10 -0.55 8.42 8.61 1zzaA12 LYS 77 HA -0.00 -0.02 0.47 -0.75 4.32 4.01 1zzaA12 LYS 77 HB2 -0.00 -0.05 0.09 -0.04 1.87 1.86 1zzaA12 LYS 77 HB3 -0.00 -0.00 0.16 -0.04 1.79 1.90 1zzaA12 LYS 77 HG2 -0.01 0.20 0.16 -0.04 1.46 1.77 1zzaA12 LYS 77 HG3 -0.01 0.10 0.25 -0.04 1.46 1.76 1zzaA12 LYS 77 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 1zzaA12 LYS 77 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1zzaA12 LYS 77 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1zzaA12 LYS 77 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 1zzaA12 ALA 78 H -0.01 0.73 -0.21 -0.55 8.40 8.37 1zzaA12 ALA 78 HA -0.00 -0.03 0.39 -0.75 4.34 3.95 1zzaA12 ALA 78 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1zzaA12 LYS 79 H -0.00 0.58 -0.05 -0.55 8.42 8.39 1zzaA12 LYS 79 HA -0.00 0.02 0.49 -0.75 4.32 4.08 1zzaA12 LYS 79 HB2 -0.00 -0.08 0.11 -0.04 1.87 1.86 1zzaA12 LYS 79 HB3 -0.00 0.04 0.20 -0.04 1.79 1.99 1zzaA12 LYS 79 HG2 -0.00 0.15 0.31 -0.04 1.46 1.88 1zzaA12 LYS 79 HG3 -0.00 -0.07 -0.13 -0.04 1.46 1.22 1zzaA12 LYS 79 HD2 0.00 -0.08 0.00 -0.04 1.69 1.57 1zzaA12 LYS 79 HD3 -0.00 0.04 -0.26 -0.04 1.68 1.42 1zzaA12 LYS 79 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1zzaA12 LYS 79 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.90 1zzaA12 LEU 80 H -0.00 0.63 -0.11 -0.55 8.37 8.35 1zzaA12 LEU 80 HA -0.00 0.01 0.49 -0.75 4.35 4.10 1zzaA12 LEU 80 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.72 1zzaA12 LEU 80 HB3 -0.00 -0.04 0.21 -0.04 1.64 1.76 1zzaA12 LEU 80 HG -0.00 0.02 -0.12 -0.04 1.64 1.50 1zzaA12 LEU 80 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.87 1zzaA12 LEU 80 HD23 -0.00 -0.02 -0.04 -0.04 0.89 0.79 1zzaA12 MET 81 H -0.00 0.46 0.03 -0.55 8.47 8.42 1zzaA12 MET 81 HA -0.00 0.02 0.50 -0.75 4.52 4.28 1zzaA12 MET 81 HB2 -0.00 0.20 0.24 -0.04 2.15 2.56 1zzaA12 MET 81 HB3 0.00 -0.05 -0.03 -0.04 2.03 1.91 1zzaA12 MET 81 HG2 0.00 -0.01 0.08 -0.04 2.63 2.66 1zzaA12 MET 81 HG3 0.00 -0.04 0.03 -0.04 2.56 2.50 1zzaA12 MET 81 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 1zzaA12 THR 82 H -0.00 0.16 -0.55 -0.55 8.28 7.33 1zzaA12 THR 82 HA -0.00 0.13 0.39 -0.75 4.39 4.15 1zzaA12 THR 82 HB -0.00 -0.14 0.19 -0.04 4.32 4.33 1zzaA12 THR 82 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.19 1zzaA12 PRO 83 HA 0.00 0.17 0.43 -0.51 4.44 4.53 1zzaA12 PRO 83 HB2 0.01 -0.08 0.18 -0.04 2.28 2.35 1zzaA12 PRO 83 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1zzaA12 PRO 83 HG2 0.00 -0.08 -0.05 -0.04 2.03 1.86 1zzaA12 PRO 83 HG3 0.00 0.04 -0.04 -0.04 2.03 1.99 1zzaA12 PRO 83 HD2 -0.00 0.22 0.24 -0.04 3.68 4.10 1zzaA12 PRO 83 HD3 0.00 0.07 -0.10 -0.04 3.65 3.58 1zzaA12 ASN 84 H -0.01 0.16 -0.88 -0.55 8.53 7.25 1zzaA12 ASN 84 HA -0.01 0.01 0.30 -0.75 4.76 4.31 1zzaA12 ASN 84 HB2 -0.03 0.01 -0.42 -0.04 2.88 2.41 1zzaA12 ASN 84 HB3 -0.03 0.09 0.17 -0.04 2.79 2.98 1zzaA12 ASN 84 HD21 -0.08 0.02 -0.09 -0.04 7.03 6.84 1zzaA12 ASN 84 HD22 -0.06 -0.04 -0.04 -0.04 7.74 7.56 1zzaA12 GLY 85 H 0.01 1.00 -0.10 -0.55 8.43 8.79 1zzaA12 GLY 85 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1zzaA12 GLY 85 HA3 0.02 0.06 0.51 -0.51 4.01 4.09 1zzaA12 PRO 86 HA 0.06 0.58 0.40 -0.51 4.44 4.96 1zzaA12 PRO 86 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 1zzaA12 PRO 86 HB3 0.03 0.08 0.16 -0.04 2.02 2.24 1zzaA12 PRO 86 HG2 0.01 0.00 0.00 -0.04 2.03 2.01 1zzaA12 PRO 86 HG3 0.01 0.08 0.05 -0.04 2.03 2.12 1zzaA12 PRO 86 HD2 0.01 0.07 0.07 -0.04 3.68 3.79 1zzaA12 PRO 86 HD3 0.01 0.17 0.04 -0.04 3.65 3.83 1zzaA12 GLU 87 H 0.02 0.06 -0.47 -0.55 8.60 7.66 1zzaA12 GLU 87 HA 0.01 0.08 0.35 -0.75 4.29 3.98 1zzaA12 GLU 87 HB2 0.01 -0.03 -0.01 -0.04 2.09 2.01 1zzaA12 GLU 87 HB3 0.00 0.03 -0.03 -0.04 1.99 1.95 1zzaA12 GLU 87 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 1zzaA12 GLU 87 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 1zzaA12 VAL 88 H 0.04 0.17 -0.33 -0.55 8.24 7.57 1zzaA12 VAL 88 HA 0.02 0.14 0.76 -0.75 4.13 4.30 1zzaA12 VAL 88 HB 0.03 -0.09 -0.04 -0.04 2.12 1.99 1zzaA12 VAL 88 HG13 0.07 0.07 -0.07 -0.04 0.97 1.00 1zzaA12 VAL 88 HG23 0.03 -0.01 0.03 -0.04 0.95 0.96 1zzaA12 HIS 89 H 0.09 0.52 0.06 -0.55 8.41 8.54 1zzaA12 HIS 89 HA 0.00 0.06 0.67 -0.75 4.63 4.61 1zzaA12 HIS 89 HB2 0.00 0.02 -0.31 -0.04 3.26 2.92 1zzaA12 HIS 89 HB3 0.00 0.01 0.02 -0.04 3.20 3.19 1zzaA12 HIS 89 HD2 0.00 0.01 -0.02 -0.04 6.97 6.92 1zzaA12 HIS 89 HE1 0.00 0.00 -0.06 -0.04 7.75 7.65 1zzaA12 GLY 90 H -0.15 0.16 -0.00 -0.55 8.43 7.89 1zzaA12 GLY 90 HA2 0.06 0.16 0.49 -0.51 4.01 4.21 1zzaA12 GLY 90 HA3 0.00 0.03 0.20 -0.51 4.01 3.73