============================================================================= 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 -4.764 -19.451 -8.388 -99.200 -91.000 TRP 35 1.040 4.536 11.606 3.313 -99.200 -91.000 TRP6 35 1.020 5.386 12.325 5.437 -99.200 -91.000 TYR 37 0.840 1.326 5.811 -5.087 -99.200 -91.000 PHE 62 1.000 -3.519 1.250 -4.734 -99.200 -91.000 TYR 67 0.840 -12.798 9.737 2.006 -99.200 -91.000 HIS 89 0.900 -27.522 8.788 22.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzaA4 GLY 1 HA2 0.09 -0.04 0.16 -0.51 4.01 3.71 1zzaA4 GLY 1 HA3 0.06 -0.02 0.16 -0.51 4.01 3.70 1zzaA4 SER 2 H -0.07 0.17 0.02 -0.55 8.46 8.03 1zzaA4 SER 2 HA 0.03 0.07 0.56 -0.75 4.49 4.40 1zzaA4 SER 2 HB2 -0.21 0.02 0.16 -0.04 3.95 3.87 1zzaA4 SER 2 HB3 -0.05 0.10 0.24 -0.04 3.93 4.18 1zzaA4 MET 3 H 0.01 0.54 -0.58 -0.55 8.47 7.89 1zzaA4 MET 3 HA -0.01 0.08 0.41 -0.75 4.52 4.25 1zzaA4 MET 3 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 1zzaA4 MET 3 HB3 0.00 -0.06 0.00 -0.04 2.03 1.94 1zzaA4 MET 3 HG2 0.02 0.15 0.07 -0.04 2.63 2.82 1zzaA4 MET 3 HG3 0.01 -0.06 -0.01 -0.04 2.56 2.46 1zzaA4 MET 3 HE3 0.02 0.01 0.02 -0.04 2.10 2.11 1zzaA4 SER 4 H 0.01 0.02 -0.16 -0.55 8.46 7.78 1zzaA4 SER 4 HA 0.00 0.21 0.85 -0.75 4.49 4.80 1zzaA4 SER 4 HB2 0.01 0.02 0.04 -0.04 3.95 3.97 1zzaA4 SER 4 HB3 0.01 0.04 -0.09 -0.04 3.93 3.84 1zzaA4 ILE 5 H 0.02 0.03 0.13 -0.55 8.25 7.87 1zzaA4 ILE 5 HA 0.01 0.24 0.71 -0.75 4.18 4.38 1zzaA4 ILE 5 HB 0.02 -0.07 0.10 -0.04 1.89 1.90 1zzaA4 ILE 5 HG12 0.02 0.07 -0.01 -0.04 1.49 1.53 1zzaA4 ILE 5 HG13 0.02 -0.04 0.11 -0.04 1.21 1.26 1zzaA4 ILE 5 HG23 0.01 0.02 -0.05 -0.04 0.93 0.86 1zzaA4 ILE 5 HD13 0.03 -0.00 -0.22 -0.04 0.88 0.65 1zzaA4 MET 6 H 0.02 0.19 0.06 -0.55 8.47 8.19 1zzaA4 MET 6 HA 0.04 0.20 0.81 -0.75 4.52 4.82 1zzaA4 MET 6 HB2 0.04 -0.01 0.14 -0.04 2.15 2.28 1zzaA4 MET 6 HB3 0.02 0.10 0.04 -0.04 2.03 2.15 1zzaA4 MET 6 HG2 0.02 -0.03 0.14 -0.04 2.63 2.73 1zzaA4 MET 6 HG3 0.02 0.02 0.12 -0.04 2.56 2.68 1zzaA4 MET 6 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 1zzaA4 ASP 7 H 0.08 0.36 -0.24 -0.55 8.40 8.05 1zzaA4 ASP 7 HA 0.04 0.07 0.36 -0.75 4.63 4.34 1zzaA4 ASP 7 HB2 0.04 0.03 0.00 -0.04 2.71 2.75 1zzaA4 ASP 7 HB3 0.06 0.00 -0.04 -0.04 2.70 2.68 1zzaA4 HIS 8 H 0.22 0.01 -0.45 -0.55 8.41 7.65 1zzaA4 HIS 8 HA 0.00 0.10 0.38 -0.75 4.63 4.36 1zzaA4 HIS 8 HB2 0.00 -0.05 0.02 -0.04 3.26 3.19 1zzaA4 HIS 8 HB3 0.00 0.05 -0.01 -0.04 3.20 3.20 1zzaA4 HIS 8 HD2 0.00 0.02 0.00 -0.04 6.97 6.95 1zzaA4 HIS 8 HE1 0.01 0.09 -0.03 -0.04 7.75 7.76 1zzaA4 SER 9 H 0.07 0.34 -0.55 -0.55 8.46 7.78 1zzaA4 SER 9 HA 0.04 0.01 0.36 -0.75 4.49 4.14 1zzaA4 SER 9 HB2 0.03 0.33 0.22 -0.04 3.95 4.49 1zzaA4 SER 9 HB3 0.02 -0.06 0.01 -0.04 3.93 3.86 1zzaA4 PRO 10 HA -0.00 0.07 0.50 -0.51 4.44 4.50 1zzaA4 PRO 10 HB2 -0.01 -0.20 0.09 -0.04 2.28 2.12 1zzaA4 PRO 10 HB3 -0.00 0.08 0.11 -0.04 2.02 2.16 1zzaA4 PRO 10 HG2 -0.02 0.04 0.16 -0.04 2.03 2.17 1zzaA4 PRO 10 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1zzaA4 PRO 10 HD2 0.01 0.22 -0.23 -0.04 3.68 3.64 1zzaA4 PRO 10 HD3 0.01 0.12 0.12 -0.04 3.65 3.86 1zzaA4 THR 11 H -0.01 0.25 0.26 -0.55 8.28 8.23 1zzaA4 THR 11 HA -0.04 0.14 0.37 -0.75 4.39 4.11 1zzaA4 THR 11 HB -0.01 0.03 0.04 -0.04 4.32 4.33 1zzaA4 THR 11 HG23 -0.00 0.06 0.10 -0.04 1.22 1.33 1zzaA4 THR 12 H -0.02 0.11 -0.08 -0.55 8.28 7.74 1zzaA4 THR 12 HA -0.02 0.08 0.37 -0.75 4.39 4.07 1zzaA4 THR 12 HB -0.01 0.06 -0.01 -0.04 4.32 4.32 1zzaA4 THR 12 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 1zzaA4 GLY 13 H -0.03 0.05 -0.56 -0.55 8.43 7.35 1zzaA4 GLY 13 HA2 -0.02 0.04 0.53 -0.51 4.01 4.05 1zzaA4 GLY 13 HA3 -0.03 0.09 0.31 -0.51 4.01 3.88 1zzaA4 VAL 14 H -0.07 0.86 0.09 -0.55 8.24 8.57 1zzaA4 VAL 14 HA -0.23 0.01 0.31 -0.75 4.13 3.47 1zzaA4 VAL 14 HB -0.11 0.05 0.21 -0.04 2.12 2.23 1zzaA4 VAL 14 HG13 -0.30 -0.02 -0.10 -0.04 0.97 0.51 1zzaA4 VAL 14 HG23 -0.19 0.06 -0.10 -0.04 0.95 0.68 1zzaA4 VAL 15 H -0.06 0.63 -0.23 -0.55 8.24 8.03 1zzaA4 VAL 15 HA -0.04 0.03 0.49 -0.75 4.13 3.85 1zzaA4 VAL 15 HB -0.02 -0.03 0.03 -0.04 2.12 2.05 1zzaA4 VAL 15 HG13 -0.03 0.01 0.01 -0.04 0.97 0.93 1zzaA4 VAL 15 HG23 -0.03 -0.02 0.04 -0.04 0.95 0.90 1zzaA4 THR 16 H -0.03 0.45 -0.16 -0.55 8.28 7.99 1zzaA4 THR 16 HA -0.02 -0.02 0.42 -0.75 4.39 4.02 1zzaA4 THR 16 HB -0.02 0.05 0.33 -0.04 4.32 4.63 1zzaA4 THR 16 HG23 -0.01 -0.03 -0.02 -0.04 1.22 1.12 1zzaA4 VAL 17 H -0.04 0.86 -0.02 -0.55 8.24 8.50 1zzaA4 VAL 17 HA -0.01 -0.01 0.44 -0.75 4.13 3.80 1zzaA4 VAL 17 HB -0.01 -0.00 0.03 -0.04 2.12 2.10 1zzaA4 VAL 17 HG13 -0.02 0.03 0.01 -0.04 0.97 0.96 1zzaA4 VAL 17 HG23 -0.07 0.04 0.02 -0.04 0.95 0.90 1zzaA4 ILE 18 H -0.04 0.53 -0.21 -0.55 8.25 7.98 1zzaA4 ILE 18 HA -0.01 0.04 0.47 -0.75 4.18 3.92 1zzaA4 ILE 18 HB -0.04 0.09 0.30 -0.04 1.89 2.21 1zzaA4 ILE 18 HG12 -0.07 0.07 0.12 -0.04 1.49 1.57 1zzaA4 ILE 18 HG13 -0.05 -0.08 0.02 -0.04 1.21 1.06 1zzaA4 ILE 18 HG23 -0.01 -0.04 -0.07 -0.04 0.93 0.78 1zzaA4 ILE 18 HD13 0.02 -0.02 0.04 -0.04 0.88 0.89 1zzaA4 VAL 19 H -0.02 0.81 -0.06 -0.55 8.24 8.42 1zzaA4 VAL 19 HA -0.01 -0.02 0.42 -0.75 4.13 3.76 1zzaA4 VAL 19 HB -0.01 0.16 0.23 -0.04 2.12 2.46 1zzaA4 VAL 19 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 1zzaA4 VAL 19 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 1zzaA4 ILE 20 H -0.01 0.56 -0.22 -0.55 8.25 8.03 1zzaA4 ILE 20 HA -0.01 -0.01 0.47 -0.75 4.18 3.88 1zzaA4 ILE 20 HB -0.00 0.13 0.24 -0.04 1.89 2.21 1zzaA4 ILE 20 HG12 -0.01 0.19 0.12 -0.04 1.49 1.75 1zzaA4 ILE 20 HG13 -0.01 -0.06 0.00 -0.04 1.21 1.10 1zzaA4 ILE 20 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.84 1zzaA4 ILE 20 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.83 1zzaA4 LEU 21 H -0.00 0.75 -0.08 -0.55 8.37 8.50 1zzaA4 LEU 21 HA 0.01 -0.02 0.41 -0.75 4.35 3.99 1zzaA4 LEU 21 HB2 0.01 0.06 0.29 -0.04 1.64 1.95 1zzaA4 LEU 21 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.56 1zzaA4 LEU 21 HG 0.01 -0.00 0.11 -0.04 1.64 1.72 1zzaA4 LEU 21 HD13 0.02 0.03 -0.10 -0.04 0.93 0.83 1zzaA4 LEU 21 HD23 0.02 -0.01 0.06 -0.04 0.89 0.92 1zzaA4 ILE 22 H -0.00 0.91 0.01 -0.55 8.25 8.63 1zzaA4 ILE 22 HA -0.01 -0.02 0.41 -0.75 4.18 3.81 1zzaA4 ILE 22 HB -0.01 -0.07 0.05 -0.04 1.89 1.83 1zzaA4 ILE 22 HG12 -0.01 0.25 0.36 -0.04 1.49 2.06 1zzaA4 ILE 22 HG13 -0.01 0.06 0.11 -0.04 1.21 1.33 1zzaA4 ILE 22 HG23 -0.00 0.06 0.06 -0.04 0.93 1.01 1zzaA4 ILE 22 HD13 -0.01 -0.04 0.01 -0.04 0.88 0.80 1zzaA4 ALA 23 H -0.01 0.60 -0.26 -0.55 8.40 8.18 1zzaA4 ALA 23 HA -0.01 -0.04 0.41 -0.75 4.34 3.94 1zzaA4 ALA 23 HB3 -0.01 0.06 0.17 -0.04 1.41 1.60 1zzaA4 ILE 24 H -0.01 0.82 -0.11 -0.55 8.25 8.40 1zzaA4 ILE 24 HA -0.02 -0.04 0.41 -0.75 4.18 3.78 1zzaA4 ILE 24 HB -0.00 0.20 0.26 -0.04 1.89 2.31 1zzaA4 ILE 24 HG12 -0.00 -0.09 0.05 -0.04 1.49 1.40 1zzaA4 ILE 24 HG13 -0.00 0.09 0.10 -0.04 1.21 1.36 1zzaA4 ILE 24 HG23 0.00 -0.04 -0.07 -0.04 0.93 0.78 1zzaA4 ILE 24 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 1zzaA4 ALA 25 H -0.02 0.75 -0.12 -0.55 8.40 8.46 1zzaA4 ALA 25 HA -0.08 -0.08 0.35 -0.75 4.34 3.78 1zzaA4 ALA 25 HB3 -0.03 0.05 0.04 -0.04 1.41 1.43 1zzaA4 ALA 26 H -0.03 0.78 -0.14 -0.55 8.40 8.46 1zzaA4 ALA 26 HA -0.04 -0.02 0.43 -0.75 4.34 3.96 1zzaA4 ALA 26 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 1zzaA4 LEU 27 H -0.03 0.81 -0.05 -0.55 8.37 8.56 1zzaA4 LEU 27 HA -0.03 -0.02 0.42 -0.75 4.35 3.96 1zzaA4 LEU 27 HB2 -0.02 -0.02 0.12 -0.04 1.64 1.67 1zzaA4 LEU 27 HB3 -0.03 0.16 0.27 -0.04 1.64 1.99 1zzaA4 LEU 27 HG -0.04 -0.07 -0.06 -0.04 1.64 1.42 1zzaA4 LEU 27 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1zzaA4 LEU 27 HD23 -0.04 -0.00 -0.09 -0.04 0.89 0.71 1zzaA4 GLY 28 H -0.07 0.84 -0.06 -0.55 8.43 8.60 1zzaA4 GLY 28 HA2 -0.13 -0.02 0.41 -0.51 4.01 3.76 1zzaA4 GLY 28 HA3 -0.16 0.02 0.34 -0.51 4.01 3.70 1zzaA4 ALA 29 H -0.10 0.78 -0.11 -0.55 8.40 8.42 1zzaA4 ALA 29 HA -0.10 -0.03 0.42 -0.75 4.34 3.87 1zzaA4 ALA 29 HB3 -0.06 0.04 0.17 -0.04 1.41 1.52 1zzaA4 LEU 30 H -0.05 0.77 -0.08 -0.55 8.37 8.46 1zzaA4 LEU 30 HA -0.01 -0.03 0.38 -0.75 4.35 3.93 1zzaA4 LEU 30 HB2 -0.03 0.15 0.30 -0.04 1.64 2.02 1zzaA4 LEU 30 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 1zzaA4 LEU 30 HG -0.02 -0.01 0.06 -0.04 1.64 1.63 1zzaA4 LEU 30 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1zzaA4 LEU 30 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 1zzaA4 ILE 31 H -0.05 0.66 -0.22 -0.55 8.25 8.09 1zzaA4 ILE 31 HA 0.02 -0.01 0.39 -0.75 4.18 3.82 1zzaA4 ILE 31 HB -0.10 0.13 0.22 -0.04 1.89 2.10 1zzaA4 ILE 31 HG12 -0.03 -0.04 -0.00 -0.04 1.49 1.38 1zzaA4 ILE 31 HG13 -0.03 0.02 0.02 -0.04 1.21 1.18 1zzaA4 ILE 31 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 1zzaA4 ILE 31 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.66 1zzaA4 LEU 32 H -0.07 0.82 0.02 -0.55 8.37 8.60 1zzaA4 LEU 32 HA 0.04 0.07 0.40 -0.75 4.35 4.11 1zzaA4 LEU 32 HB2 -0.08 0.15 0.25 -0.04 1.64 1.92 1zzaA4 LEU 32 HB3 -0.01 -0.02 0.02 -0.04 1.64 1.59 1zzaA4 LEU 32 HG -0.01 0.14 0.11 -0.04 1.64 1.84 1zzaA4 LEU 32 HD13 -0.31 0.03 -0.36 -0.04 0.93 0.24 1zzaA4 LEU 32 HD23 0.14 -0.03 0.09 -0.04 0.89 1.04 1zzaA4 GLY 33 H -0.01 0.81 -0.16 -0.55 8.43 8.52 1zzaA4 GLY 33 HA2 -0.01 -0.02 0.44 -0.51 4.01 3.91 1zzaA4 GLY 33 HA3 -0.00 0.02 0.29 -0.51 4.01 3.80 1zzaA4 CYS 34 H 0.04 0.58 -0.15 -0.55 8.50 8.42 1zzaA4 CYS 34 HA 0.11 -0.04 0.42 -0.75 4.58 4.31 1zzaA4 CYS 34 HB2 0.07 0.23 0.20 -0.04 2.97 3.42 1zzaA4 CYS 34 HB3 0.13 -0.02 0.13 -0.04 2.97 3.18 1zzaA4 TRP 35 H 0.17 0.73 -0.17 -0.55 7.97 8.15 1zzaA4 TRP 35 HA 0.02 0.10 0.40 -0.75 4.62 4.38 1zzaA4 TRP 35 HB2 0.01 0.04 -0.57 -0.04 3.23 2.68 1zzaA4 TRP 35 HB3 0.02 -0.07 -0.10 -0.04 3.23 3.05 1zzaA4 TRP 35 HD1 0.04 -0.29 -0.12 -0.04 7.22 6.81 1zzaA4 TRP 35 HE1 0.02 -0.13 0.04 -0.04 10.20 10.09 1zzaA4 TRP 35 HE3 0.01 0.19 0.07 -0.04 7.59 7.81 1zzaA4 TRP 35 HZ2 0.01 -0.05 0.02 -0.04 7.44 7.38 1zzaA4 TRP 35 HZ3 0.01 -0.02 0.04 -0.04 7.13 7.12 1zzaA4 TRP 35 HH2 0.01 -0.03 0.02 -0.04 7.19 7.15 1zzaA4 CYS 36 H 0.07 0.73 0.07 -0.55 8.50 8.82 1zzaA4 CYS 36 HA 0.12 0.04 0.49 -0.75 4.58 4.47 1zzaA4 CYS 36 HB2 0.04 0.07 -0.15 -0.04 2.97 2.88 1zzaA4 CYS 36 HB3 0.19 0.01 0.14 -0.04 2.97 3.26 1zzaA4 TYR 37 H 0.32 0.67 0.22 -0.55 8.29 8.95 1zzaA4 TYR 37 HA 0.11 0.16 0.57 -0.75 4.56 4.64 1zzaA4 TYR 37 HB2 0.11 -0.09 -0.27 -0.04 3.06 2.77 1zzaA4 TYR 37 HB3 0.09 -0.12 0.09 -0.04 2.98 3.00 1zzaA4 TYR 37 HD2 0.11 0.06 -0.09 -0.04 7.15 7.19 1zzaA4 TYR 37 HE2 0.23 0.04 -0.01 -0.04 6.85 7.06 1zzaA4 LEU 38 H 0.31 -0.12 0.14 -0.55 8.37 8.16 1zzaA4 LEU 38 HA 0.07 0.26 0.83 -0.75 4.35 4.76 1zzaA4 LEU 38 HB2 0.15 0.08 -0.11 -0.04 1.64 1.72 1zzaA4 LEU 38 HB3 0.15 -0.18 0.10 -0.04 1.64 1.67 1zzaA4 LEU 38 HG 0.01 0.07 -0.22 -0.04 1.64 1.45 1zzaA4 LEU 38 HD13 0.02 0.02 0.00 -0.04 0.93 0.93 1zzaA4 LEU 38 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1zzaA4 ARG 39 H 0.18 -0.05 0.14 -0.55 8.46 8.18 1zzaA4 ARG 39 HA 0.46 0.11 0.38 -0.75 4.34 4.54 1zzaA4 ARG 39 HB2 -0.01 -0.01 -0.56 -0.04 1.90 1.28 1zzaA4 ARG 39 HB3 0.08 -0.03 0.21 -0.04 1.80 2.02 1zzaA4 ARG 39 HG2 0.30 -0.08 0.14 -0.04 1.67 1.99 1zzaA4 ARG 39 HG3 -0.41 0.26 0.37 -0.04 1.67 1.84 1zzaA4 ARG 39 HD2 -0.10 -0.07 0.04 -0.04 3.22 3.05 1zzaA4 ARG 39 HD3 -0.30 -0.01 0.06 -0.04 3.22 2.92 1zzaA4 LEU 40 H 0.18 0.07 0.17 -0.55 8.37 8.24 1zzaA4 LEU 40 HA 0.07 0.28 0.89 -0.75 4.35 4.84 1zzaA4 LEU 40 HB2 0.06 -0.14 0.07 -0.04 1.64 1.60 1zzaA4 LEU 40 HB3 0.02 -0.01 0.20 -0.04 1.64 1.81 1zzaA4 LEU 40 HG 0.05 0.16 -0.05 -0.04 1.64 1.76 1zzaA4 LEU 40 HD13 0.03 0.00 -0.07 -0.04 0.93 0.86 1zzaA4 LEU 40 HD23 0.01 0.07 0.06 -0.04 0.89 0.99 1zzaA4 GLN 41 H 0.13 0.15 -0.12 -0.55 8.47 8.08 1zzaA4 GLN 41 HA 0.02 0.12 0.56 -0.75 4.36 4.31 1zzaA4 GLN 41 HB2 -0.01 0.08 0.13 -0.04 2.15 2.32 1zzaA4 GLN 41 HB3 0.04 -0.09 0.02 -0.04 2.02 1.96 1zzaA4 GLN 41 HG2 0.03 0.04 -0.21 -0.04 2.40 2.23 1zzaA4 GLN 41 HG3 -0.09 0.09 -0.01 -0.04 2.39 2.34 1zzaA4 GLN 41 HE21 -0.15 0.04 -0.16 -0.04 6.97 6.66 1zzaA4 GLN 41 HE22 0.05 0.27 -0.26 -0.04 7.69 7.71 1zzaA4 ARG 42 H 0.04 0.06 -0.71 -0.55 8.46 7.30 1zzaA4 ARG 42 HA 0.02 0.25 0.80 -0.75 4.34 4.66 1zzaA4 ARG 42 HB2 0.07 0.05 -0.10 -0.04 1.90 1.88 1zzaA4 ARG 42 HB3 0.05 -0.08 0.04 -0.04 1.80 1.77 1zzaA4 ARG 42 HG2 0.04 -0.00 -0.05 -0.04 1.67 1.62 1zzaA4 ARG 42 HG3 0.03 0.08 -0.44 -0.04 1.67 1.29 1zzaA4 ARG 42 HD2 0.05 0.00 -0.03 -0.04 3.22 3.20 1zzaA4 ARG 42 HD3 0.03 0.00 -0.05 -0.04 3.22 3.16 1zzaA4 ILE 43 H 0.02 0.03 0.06 -0.55 8.25 7.82 1zzaA4 ILE 43 HA 0.01 0.19 0.71 -0.75 4.18 4.33 1zzaA4 ILE 43 HB 0.01 0.04 0.03 -0.04 1.89 1.92 1zzaA4 ILE 43 HG12 0.02 -0.02 0.10 -0.04 1.49 1.55 1zzaA4 ILE 43 HG13 0.01 -0.16 0.19 -0.04 1.21 1.21 1zzaA4 ILE 43 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 1zzaA4 ILE 43 HD13 0.01 0.02 0.01 -0.04 0.88 0.87 1zzaA4 SER 44 H 0.01 0.02 0.01 -0.55 8.46 7.95 1zzaA4 SER 44 HA -0.01 0.04 0.48 -0.75 4.49 4.25 1zzaA4 SER 44 HB2 -0.00 -0.11 -0.19 -0.04 3.95 3.61 1zzaA4 SER 44 HB3 -0.01 0.08 0.01 -0.04 3.93 3.97 1zzaA4 GLN 45 H -0.02 0.08 0.12 -0.55 8.47 8.10 1zzaA4 GLN 45 HA -0.00 0.21 0.48 -0.75 4.36 4.29 1zzaA4 GLN 45 HB2 -0.03 0.03 0.14 -0.04 2.15 2.25 1zzaA4 GLN 45 HB3 -0.04 -0.10 0.06 -0.04 2.02 1.90 1zzaA4 GLN 45 HG2 0.01 -0.02 -0.09 -0.04 2.40 2.26 1zzaA4 GLN 45 HG3 -0.01 0.05 0.03 -0.04 2.39 2.42 1zzaA4 GLN 45 HE21 0.01 -0.10 -0.01 -0.04 6.97 6.83 1zzaA4 GLN 45 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 1zzaA4 SER 46 H -0.05 -0.01 0.12 -0.55 8.46 7.97 1zzaA4 SER 46 HA -0.07 0.11 0.44 -0.75 4.49 4.22 1zzaA4 SER 46 HB2 -0.03 -0.03 -0.13 -0.04 3.95 3.73 1zzaA4 SER 46 HB3 -0.04 -0.03 0.21 -0.04 3.93 4.03 1zzaA4 GLU 47 H -0.16 0.08 0.15 -0.55 8.60 8.12 1zzaA4 GLU 47 HA -0.35 0.25 0.86 -0.75 4.29 4.30 1zzaA4 GLU 47 HB2 -0.42 -0.02 0.02 -0.04 2.09 1.63 1zzaA4 GLU 47 HB3 -1.92 0.08 0.02 -0.04 1.99 0.14 1zzaA4 GLU 47 HG2 -0.09 -0.00 -0.01 -0.04 2.34 2.19 1zzaA4 GLU 47 HG3 -0.15 0.13 -0.31 -0.04 2.34 1.97 1zzaA4 ASP 48 H -0.61 0.18 0.09 -0.55 8.40 7.52 1zzaA4 ASP 48 HA -0.16 0.10 0.43 -0.75 4.63 4.25 1zzaA4 ASP 48 HB2 0.02 0.02 0.20 -0.04 2.71 2.90 1zzaA4 ASP 48 HB3 0.05 -0.00 0.23 -0.04 2.70 2.94 1zzaA4 GLU 49 H -0.20 0.51 0.20 -0.55 8.60 8.57 1zzaA4 GLU 49 HA -0.36 0.13 0.73 -0.75 4.29 4.04 1zzaA4 GLU 49 HB2 -0.11 0.12 0.20 -0.04 2.09 2.25 1zzaA4 GLU 49 HB3 -0.06 -0.06 0.20 -0.04 1.99 2.02 1zzaA4 GLU 49 HG2 0.04 0.03 -0.19 -0.04 2.34 2.18 1zzaA4 GLU 49 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 1zzaA4 GLU 50 H -0.85 0.31 0.01 -0.55 8.60 7.53 1zzaA4 GLU 50 HA -0.18 0.23 0.88 -0.75 4.29 4.48 1zzaA4 GLU 50 HB2 -0.21 0.05 -0.13 -0.04 2.09 1.75 1zzaA4 GLU 50 HB3 -0.17 -0.12 -0.01 -0.04 1.99 1.66 1zzaA4 GLU 50 HG2 -0.10 0.16 0.09 -0.04 2.34 2.44 1zzaA4 GLU 50 HG3 -0.09 0.09 -0.00 -0.04 2.34 2.30 1zzaA4 SER 51 H -0.08 -0.07 0.19 -0.55 8.46 7.96 1zzaA4 SER 51 HA 0.07 0.27 0.81 -0.75 4.49 4.89 1zzaA4 SER 51 HB2 0.05 0.05 -0.11 -0.04 3.95 3.90 1zzaA4 SER 51 HB3 0.00 -0.07 0.03 -0.04 3.93 3.85 1zzaA4 ILE 52 H -0.02 -0.09 0.17 -0.55 8.25 7.76 1zzaA4 ILE 52 HA 0.02 0.17 0.44 -0.75 4.18 4.06 1zzaA4 ILE 52 HB -0.01 -0.11 0.16 -0.04 1.89 1.89 1zzaA4 ILE 52 HG12 0.00 0.09 0.00 -0.04 1.49 1.54 1zzaA4 ILE 52 HG13 -0.00 -0.13 0.04 -0.04 1.21 1.09 1zzaA4 ILE 52 HG23 0.00 0.03 -0.04 -0.04 0.93 0.88 1zzaA4 ILE 52 HD13 -0.01 0.02 0.03 -0.04 0.88 0.88 1zzaA4 VAL 53 H -0.02 -0.08 -0.01 -0.55 8.24 7.58 1zzaA4 VAL 53 HA 0.00 0.09 0.35 -0.75 4.13 3.82 1zzaA4 VAL 53 HB -0.05 -0.16 0.11 -0.04 2.12 1.99 1zzaA4 VAL 53 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 1zzaA4 VAL 53 HG23 -0.01 0.02 0.03 -0.04 0.95 0.94 1zzaA4 GLY 54 H 0.00 -0.09 -0.38 -0.55 8.43 7.42 1zzaA4 GLY 54 HA2 0.09 0.09 0.45 -0.51 4.01 4.13 1zzaA4 GLY 54 HA3 0.18 -0.06 0.30 -0.51 4.01 3.92 1zzaA4 ASP 55 H 0.05 0.45 0.20 -0.55 8.40 8.55 1zzaA4 ASP 55 HA 0.06 0.26 0.84 -0.75 4.63 5.04 1zzaA4 ASP 55 HB2 0.03 0.41 -0.03 -0.04 2.71 3.08 1zzaA4 ASP 55 HB3 0.03 -0.05 0.11 -0.04 2.70 2.75 1zzaA4 GLY 56 H 0.04 0.00 0.20 -0.55 8.43 8.12 1zzaA4 GLY 56 HA2 0.04 -0.01 0.36 -0.51 4.01 3.90 1zzaA4 GLY 56 HA3 0.04 0.26 0.94 -0.51 4.01 4.73 1zzaA4 GLU 57 H 0.04 -0.01 0.17 -0.55 8.60 8.25 1zzaA4 GLU 57 HA 0.04 -0.01 0.32 -0.75 4.29 3.88 1zzaA4 GLU 57 HB2 0.07 0.20 -0.54 -0.04 2.09 1.78 1zzaA4 GLU 57 HB3 0.06 0.01 0.19 -0.04 1.99 2.20 1zzaA4 GLU 57 HG2 0.14 0.01 0.03 -0.04 2.34 2.48 1zzaA4 GLU 57 HG3 0.06 -0.02 0.07 -0.04 2.34 2.40 1zzaA4 THR 58 H 0.04 0.04 -0.71 -0.55 8.28 7.10 1zzaA4 THR 58 HA 0.03 0.08 0.56 -0.75 4.39 4.30 1zzaA4 THR 58 HB 0.02 0.08 -0.49 -0.04 4.32 3.90 1zzaA4 THR 58 HG23 0.03 -0.03 -0.25 -0.04 1.22 0.93 1zzaA4 LYS 59 H 0.02 0.19 0.04 -0.55 8.42 8.12 1zzaA4 LYS 59 HA 0.11 0.32 0.91 -0.75 4.32 4.90 1zzaA4 LYS 59 HB2 0.06 -0.10 -0.17 -0.04 1.87 1.62 1zzaA4 LYS 59 HB3 0.07 -0.02 0.04 -0.04 1.79 1.83 1zzaA4 LYS 59 HG2 0.15 -0.08 0.06 -0.04 1.46 1.54 1zzaA4 LYS 59 HG3 0.15 0.28 0.24 -0.04 1.46 2.08 1zzaA4 LYS 59 HD2 0.06 -0.10 -0.06 -0.04 1.69 1.55 1zzaA4 LYS 59 HD3 0.07 -0.09 -0.00 -0.04 1.68 1.62 1zzaA4 LYS 59 HE2 0.08 0.43 0.15 -0.04 2.99 3.61 1zzaA4 LYS 59 HE3 0.05 -0.21 -0.09 -0.04 2.99 2.70 1zzaA4 GLU 60 H 0.06 0.17 0.13 -0.55 8.60 8.41 1zzaA4 GLU 60 HA -0.19 0.12 0.46 -0.75 4.29 3.92 1zzaA4 GLU 60 HB2 -0.55 -0.01 0.18 -0.04 2.09 1.68 1zzaA4 GLU 60 HB3 -1.39 -0.03 -0.07 -0.04 1.99 0.45 1zzaA4 GLU 60 HG2 -0.35 -0.04 0.04 -0.04 2.34 1.95 1zzaA4 GLU 60 HG3 -0.23 0.12 0.16 -0.04 2.34 2.35 1zzaA4 PRO 61 HA -0.02 0.10 0.37 -0.51 4.44 4.38 1zzaA4 PRO 61 HB2 -0.04 0.01 0.21 -0.04 2.28 2.42 1zzaA4 PRO 61 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 1zzaA4 PRO 61 HG2 -0.12 0.00 0.08 -0.04 2.03 1.95 1zzaA4 PRO 61 HG3 -0.07 0.05 0.11 -0.04 2.03 2.09 1zzaA4 PRO 61 HD2 -0.23 0.07 0.14 -0.04 3.68 3.62 1zzaA4 PRO 61 HD3 -0.11 0.19 0.22 -0.04 3.65 3.90 1zzaA4 PHE 62 H -0.03 0.83 -0.02 -0.55 8.34 8.56 1zzaA4 PHE 62 HA 0.08 0.09 0.33 -0.75 4.62 4.36 1zzaA4 PHE 62 HB2 0.05 -0.00 0.13 -0.04 3.15 3.29 1zzaA4 PHE 62 HB3 0.07 -0.18 0.08 -0.04 3.06 2.98 1zzaA4 PHE 62 HD2 0.12 0.02 0.15 -0.04 7.28 7.53 1zzaA4 PHE 62 HE2 0.15 0.01 0.11 -0.04 7.38 7.61 1zzaA4 PHE 62 HZ 0.08 -0.01 0.08 -0.04 7.32 7.43 1zzaA4 LEU 63 H 0.26 0.17 0.18 -0.55 8.37 8.43 1zzaA4 LEU 63 HA 0.13 0.14 0.42 -0.75 4.35 4.29 1zzaA4 LEU 63 HB2 0.12 -0.06 0.18 -0.04 1.64 1.84 1zzaA4 LEU 63 HB3 0.08 0.04 0.03 -0.04 1.64 1.75 1zzaA4 LEU 63 HG 0.10 0.08 0.08 -0.04 1.64 1.86 1zzaA4 LEU 63 HD13 0.11 0.01 0.07 -0.04 0.93 1.08 1zzaA4 LEU 63 HD23 0.07 0.01 0.04 -0.04 0.89 0.98 1zzaA4 LEU 64 H 0.14 0.06 -0.21 -0.55 8.37 7.81 1zzaA4 LEU 64 HA 0.06 0.10 0.36 -0.75 4.35 4.11 1zzaA4 LEU 64 HB2 0.04 -0.04 0.06 -0.04 1.64 1.67 1zzaA4 LEU 64 HB3 0.05 0.03 -0.06 -0.04 1.64 1.62 1zzaA4 LEU 64 HG -0.02 0.09 0.03 -0.04 1.64 1.69 1zzaA4 LEU 64 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 1zzaA4 LEU 64 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1zzaA4 VAL 65 H 0.16 0.10 -0.21 -0.55 8.24 7.73 1zzaA4 VAL 65 HA 0.08 0.06 0.37 -0.75 4.13 3.89 1zzaA4 VAL 65 HB 0.09 0.04 -0.00 -0.04 2.12 2.21 1zzaA4 VAL 65 HG13 0.12 -0.00 -0.05 -0.04 0.97 1.00 1zzaA4 VAL 65 HG23 0.19 0.06 0.01 -0.04 0.95 1.17 1zzaA4 GLN 66 H 0.13 0.54 -0.39 -0.55 8.47 8.20 1zzaA4 GLN 66 HA 0.05 0.02 0.36 -0.75 4.36 4.04 1zzaA4 GLN 66 HB2 0.07 0.22 -0.09 -0.04 2.15 2.31 1zzaA4 GLN 66 HB3 0.12 -0.08 0.19 -0.04 2.02 2.21 1zzaA4 GLN 66 HG2 0.05 0.00 -0.04 -0.04 2.40 2.37 1zzaA4 GLN 66 HG3 0.03 -0.06 -0.16 -0.04 2.39 2.16 1zzaA4 GLN 66 HE21 0.01 0.20 0.01 -0.04 6.97 7.16 1zzaA4 GLN 66 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.63 1zzaA4 TYR 67 H 0.21 0.80 0.02 -0.55 8.29 8.78 1zzaA4 TYR 67 HA 0.01 -0.02 0.43 -0.75 4.56 4.22 1zzaA4 TYR 67 HB2 0.02 0.18 0.22 -0.04 3.06 3.44 1zzaA4 TYR 67 HB3 0.02 0.03 0.09 -0.04 2.98 3.07 1zzaA4 TYR 67 HD2 0.01 0.01 -0.03 -0.04 7.15 7.09 1zzaA4 TYR 67 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.81 1zzaA4 SER 68 H 0.16 0.58 -0.20 -0.55 8.46 8.45 1zzaA4 SER 68 HA 0.09 -0.02 0.36 -0.75 4.49 4.17 1zzaA4 SER 68 HB2 0.08 0.05 0.25 -0.04 3.95 4.30 1zzaA4 SER 68 HB3 0.05 -0.04 -0.03 -0.04 3.93 3.87 1zzaA4 ALA 69 H 0.04 0.46 -0.39 -0.55 8.40 7.95 1zzaA4 ALA 69 HA 0.01 0.07 0.68 -0.75 4.34 4.34 1zzaA4 ALA 69 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1zzaA4 LYS 70 H -0.03 0.80 0.16 -0.55 8.42 8.79 1zzaA4 LYS 70 HA -0.06 -0.02 0.44 -0.75 4.32 3.93 1zzaA4 LYS 70 HB2 -0.19 0.00 0.17 -0.04 1.87 1.81 1zzaA4 LYS 70 HB3 -0.14 -0.06 0.03 -0.04 1.79 1.58 1zzaA4 LYS 70 HG2 -0.03 0.12 0.18 -0.04 1.46 1.68 1zzaA4 LYS 70 HG3 -0.05 -0.08 -0.05 -0.04 1.46 1.24 1zzaA4 LYS 70 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 1zzaA4 LYS 70 HD3 -0.05 -0.04 0.03 -0.04 1.68 1.58 1zzaA4 LYS 70 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1zzaA4 LYS 70 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1zzaA4 GLY 71 H -0.16 0.68 -0.02 -0.55 8.43 8.38 1zzaA4 GLY 71 HA2 -0.18 -0.05 0.37 -0.51 4.01 3.63 1zzaA4 GLY 71 HA3 -0.09 0.10 0.32 -0.51 4.01 3.83 1zzaA4 PRO 72 HA -0.02 0.02 0.40 -0.51 4.44 4.34 1zzaA4 PRO 72 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.24 1zzaA4 PRO 72 HB3 -0.00 -0.01 0.09 -0.04 2.02 2.06 1zzaA4 PRO 72 HG2 -0.01 0.13 0.15 -0.04 2.03 2.26 1zzaA4 PRO 72 HG3 0.00 0.11 0.18 -0.04 2.03 2.28 1zzaA4 PRO 72 HD2 -0.03 -0.03 -0.65 -0.04 3.68 2.93 1zzaA4 PRO 72 HD3 0.00 0.06 0.08 -0.04 3.65 3.75 1zzaA4 CYS 73 H -0.03 0.61 -0.20 -0.55 8.50 8.33 1zzaA4 CYS 73 HA -0.02 -0.02 0.42 -0.75 4.58 4.20 1zzaA4 CYS 73 HB2 -0.02 0.16 0.15 -0.04 2.97 3.22 1zzaA4 CYS 73 HB3 -0.04 -0.02 0.23 -0.04 2.97 3.10 1zzaA4 VAL 74 H -0.06 1.08 -0.04 -0.55 8.24 8.68 1zzaA4 VAL 74 HA -0.04 -0.00 0.48 -0.75 4.13 3.81 1zzaA4 VAL 74 HB -0.08 0.19 0.20 -0.04 2.12 2.38 1zzaA4 VAL 74 HG13 -0.05 -0.03 -0.08 -0.04 0.97 0.77 1zzaA4 VAL 74 HG23 -0.08 -0.03 0.02 -0.04 0.95 0.83 1zzaA4 GLU 75 H -0.04 0.77 0.07 -0.55 8.60 8.85 1zzaA4 GLU 75 HA -0.02 -0.03 0.40 -0.75 4.29 3.89 1zzaA4 GLU 75 HB2 -0.03 0.22 0.19 -0.04 2.09 2.44 1zzaA4 GLU 75 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 1zzaA4 GLU 75 HG2 -0.01 -0.04 0.12 -0.04 2.34 2.36 1zzaA4 GLU 75 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.30 1zzaA4 ARG 76 H -0.02 0.55 -0.44 -0.55 8.46 7.99 1zzaA4 ARG 76 HA -0.01 0.03 0.50 -0.75 4.34 4.11 1zzaA4 ARG 76 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.89 1zzaA4 ARG 76 HB3 -0.02 0.15 0.25 -0.04 1.80 2.14 1zzaA4 ARG 76 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.55 1zzaA4 ARG 76 HG3 -0.02 0.01 -0.32 -0.04 1.67 1.30 1zzaA4 ARG 76 HD2 -0.01 0.00 0.07 -0.04 3.22 3.23 1zzaA4 ARG 76 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1zzaA4 LYS 77 H -0.02 0.61 0.04 -0.55 8.42 8.50 1zzaA4 LYS 77 HA -0.02 0.02 0.46 -0.75 4.32 4.03 1zzaA4 LYS 77 HB2 -0.02 -0.06 0.12 -0.04 1.87 1.87 1zzaA4 LYS 77 HB3 -0.02 0.18 0.23 -0.04 1.79 2.14 1zzaA4 LYS 77 HG2 -0.03 -0.05 0.08 -0.04 1.46 1.43 1zzaA4 LYS 77 HG3 -0.03 0.16 -0.05 -0.04 1.46 1.51 1zzaA4 LYS 77 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.57 1zzaA4 LYS 77 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.55 1zzaA4 LYS 77 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1zzaA4 LYS 77 HE3 -0.03 0.05 -0.21 -0.04 2.99 2.76 1zzaA4 ALA 78 H -0.02 0.59 -0.29 -0.55 8.40 8.13 1zzaA4 ALA 78 HA -0.03 0.00 0.49 -0.75 4.34 4.06 1zzaA4 ALA 78 HB3 -0.02 0.01 0.09 -0.04 1.41 1.46 1zzaA4 LYS 79 H -0.02 0.51 -0.07 -0.55 8.42 8.29 1zzaA4 LYS 79 HA -0.02 -0.01 0.39 -0.75 4.32 3.93 1zzaA4 LYS 79 HB2 -0.01 -0.07 0.09 -0.04 1.87 1.84 1zzaA4 LYS 79 HB3 -0.01 0.04 0.20 -0.04 1.79 1.98 1zzaA4 LYS 79 HG2 -0.02 0.11 0.34 -0.04 1.46 1.86 1zzaA4 LYS 79 HG3 -0.02 0.07 -0.29 -0.04 1.46 1.19 1zzaA4 LYS 79 HD2 -0.01 -0.07 0.00 -0.04 1.69 1.57 1zzaA4 LYS 79 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1zzaA4 LYS 79 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.84 1zzaA4 LYS 79 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1zzaA4 LEU 80 H -0.02 0.27 -0.48 -0.55 8.37 7.59 1zzaA4 LEU 80 HA -0.02 0.02 0.48 -0.75 4.35 4.08 1zzaA4 LEU 80 HB2 -0.02 0.00 0.08 -0.04 1.64 1.67 1zzaA4 LEU 80 HB3 -0.02 -0.03 0.18 -0.04 1.64 1.72 1zzaA4 LEU 80 HG -0.02 0.04 -0.16 -0.04 1.64 1.45 1zzaA4 LEU 80 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.85 1zzaA4 LEU 80 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.75 1zzaA4 MET 81 H -0.03 0.38 -0.18 -0.55 8.47 8.08 1zzaA4 MET 81 HA -0.05 -0.01 0.51 -0.75 4.52 4.22 1zzaA4 MET 81 HB2 -0.04 0.07 0.20 -0.04 2.15 2.34 1zzaA4 MET 81 HB3 -0.05 -0.02 0.21 -0.04 2.03 2.13 1zzaA4 MET 81 HG2 -0.08 -0.01 -0.09 -0.04 2.63 2.40 1zzaA4 MET 81 HG3 -0.05 -0.05 0.05 -0.04 2.56 2.47 1zzaA4 MET 81 HE3 -0.03 -0.02 -0.03 -0.04 2.10 1.98 1zzaA4 THR 82 H -0.05 0.61 0.09 -0.55 8.28 8.38 1zzaA4 THR 82 HA -0.14 0.08 0.55 -0.75 4.39 4.12 1zzaA4 THR 82 HB -0.04 -0.02 0.12 -0.04 4.32 4.34 1zzaA4 THR 82 HG23 -0.02 -0.06 -0.04 -0.04 1.22 1.06 1zzaA4 PRO 83 HA -0.03 0.21 0.39 -0.51 4.44 4.50 1zzaA4 PRO 83 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 1zzaA4 PRO 83 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1zzaA4 PRO 83 HG2 0.04 -0.02 -0.01 -0.04 2.03 2.00 1zzaA4 PRO 83 HG3 0.05 0.03 0.03 -0.04 2.03 2.10 1zzaA4 PRO 83 HD2 -0.05 0.06 0.14 -0.04 3.68 3.79 1zzaA4 PRO 83 HD3 -0.21 0.24 0.20 -0.04 3.65 3.84 1zzaA4 ASN 84 H -0.01 0.06 -0.59 -0.55 8.53 7.43 1zzaA4 ASN 84 HA -0.00 -0.03 0.21 -0.75 4.76 4.18 1zzaA4 ASN 84 HB2 -0.01 0.14 -0.36 -0.04 2.88 2.61 1zzaA4 ASN 84 HB3 -0.00 0.10 0.15 -0.04 2.79 3.00 1zzaA4 ASN 84 HD21 0.00 -0.00 0.24 -0.04 7.03 7.23 1zzaA4 ASN 84 HD22 0.00 -0.05 0.06 -0.04 7.74 7.71 1zzaA4 GLY 85 H 0.01 0.05 -0.62 -0.55 8.43 7.33 1zzaA4 GLY 85 HA2 0.01 0.14 0.66 -0.51 4.01 4.32 1zzaA4 GLY 85 HA3 0.01 0.04 0.27 -0.51 4.01 3.82 1zzaA4 PRO 86 HA 0.05 0.59 0.50 -0.51 4.44 5.08 1zzaA4 PRO 86 HB2 0.01 0.01 0.00 -0.04 2.28 2.27 1zzaA4 PRO 86 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 1zzaA4 PRO 86 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 1zzaA4 PRO 86 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1zzaA4 PRO 86 HD2 0.01 0.14 0.17 -0.04 3.68 3.96 1zzaA4 PRO 86 HD3 0.02 0.14 0.01 -0.04 3.65 3.77 1zzaA4 GLU 87 H 0.02 0.04 -0.63 -0.55 8.60 7.48 1zzaA4 GLU 87 HA 0.01 0.04 0.31 -0.75 4.29 3.90 1zzaA4 GLU 87 HB2 0.01 0.03 -0.03 -0.04 2.09 2.06 1zzaA4 GLU 87 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1zzaA4 GLU 87 HG2 0.01 0.01 0.01 -0.04 2.34 2.32 1zzaA4 GLU 87 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.26 1zzaA4 VAL 88 H 0.04 0.28 -0.30 -0.55 8.24 7.71 1zzaA4 VAL 88 HA 0.02 0.15 0.84 -0.75 4.13 4.39 1zzaA4 VAL 88 HB 0.03 -0.05 -0.05 -0.04 2.12 2.00 1zzaA4 VAL 88 HG13 0.06 0.05 0.01 -0.04 0.97 1.05 1zzaA4 VAL 88 HG23 0.04 -0.01 0.02 -0.04 0.95 0.96 1zzaA4 HIS 89 H 0.09 0.16 0.04 -0.55 8.41 8.15 1zzaA4 HIS 89 HA -0.00 0.08 0.73 -0.75 4.63 4.68 1zzaA4 HIS 89 HB2 -0.00 0.01 -0.28 -0.04 3.26 2.95 1zzaA4 HIS 89 HB3 -0.00 -0.03 0.02 -0.04 3.20 3.15 1zzaA4 HIS 89 HD2 -0.00 0.00 0.03 -0.04 6.97 6.95 1zzaA4 HIS 89 HE1 -0.00 -0.06 -0.02 -0.04 7.75 7.62 1zzaA4 GLY 90 H -0.36 0.09 0.04 -0.55 8.43 7.66 1zzaA4 GLY 90 HA2 0.04 0.18 0.55 -0.51 4.01 4.27 1zzaA4 GLY 90 HA3 -0.02 0.04 0.19 -0.51 4.01 3.71