============================================================================= 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 0.757 -29.720 -12.993 -99.200 -91.000 TRP 35 1.040 3.138 9.582 0.280 -99.200 -91.000 TRP6 35 1.020 1.180 10.736 -0.476 -99.200 -91.000 TYR 37 0.840 -2.053 8.838 10.749 -99.200 -91.000 PHE 62 1.000 7.706 22.152 -21.847 -99.200 -91.000 TYR 67 0.840 19.265 19.920 -18.247 -99.200 -91.000 HIS 89 0.900 32.158 -1.314 -1.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zzaA20 GLY 1 HA2 0.00 -0.06 0.16 -0.51 4.01 3.61 1zzaA20 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.62 1zzaA20 SER 2 H 0.00 0.05 0.09 -0.55 8.46 8.06 1zzaA20 SER 2 HA 0.00 0.14 0.65 -0.75 4.49 4.52 1zzaA20 SER 2 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 1zzaA20 SER 2 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 1zzaA20 MET 3 H 0.00 0.17 0.14 -0.55 8.47 8.24 1zzaA20 MET 3 HA 0.00 0.11 0.84 -0.75 4.52 4.71 1zzaA20 MET 3 HB2 0.00 0.03 0.15 -0.04 2.15 2.30 1zzaA20 MET 3 HB3 0.00 -0.09 -0.02 -0.04 2.03 1.89 1zzaA20 MET 3 HG2 0.00 0.09 -0.33 -0.04 2.63 2.35 1zzaA20 MET 3 HG3 0.00 0.03 0.01 -0.04 2.56 2.56 1zzaA20 MET 3 HE3 0.00 0.02 -0.11 -0.04 2.10 1.97 1zzaA20 SER 4 H 0.00 0.18 0.15 -0.55 8.46 8.24 1zzaA20 SER 4 HA 0.01 0.23 0.80 -0.75 4.49 4.78 1zzaA20 SER 4 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 1zzaA20 SER 4 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 1zzaA20 ILE 5 H 0.00 -0.03 -0.10 -0.55 8.25 7.58 1zzaA20 ILE 5 HA 0.01 0.07 0.46 -0.75 4.18 3.96 1zzaA20 ILE 5 HB -0.00 -0.07 0.20 -0.04 1.89 1.98 1zzaA20 ILE 5 HG12 0.00 0.01 -0.22 -0.04 1.49 1.24 1zzaA20 ILE 5 HG13 -0.00 -0.02 -0.05 -0.04 1.21 1.10 1zzaA20 ILE 5 HG23 0.00 0.02 0.05 -0.04 0.93 0.96 1zzaA20 ILE 5 HD13 -0.00 0.02 0.00 -0.04 0.88 0.86 1zzaA20 MET 6 H -0.00 0.14 0.13 -0.55 8.47 8.20 1zzaA20 MET 6 HA -0.01 0.01 0.33 -0.75 4.52 4.10 1zzaA20 MET 6 HB2 0.01 -0.06 -0.63 -0.04 2.15 1.43 1zzaA20 MET 6 HB3 0.02 0.10 0.10 -0.04 2.03 2.21 1zzaA20 MET 6 HG2 -0.01 -0.01 0.07 -0.04 2.63 2.65 1zzaA20 MET 6 HG3 -0.01 -0.03 0.01 -0.04 2.56 2.50 1zzaA20 MET 6 HE3 -0.00 0.00 0.01 -0.04 2.10 2.06 1zzaA20 ASP 7 H 0.02 -0.05 -0.58 -0.55 8.40 7.24 1zzaA20 ASP 7 HA 0.04 0.20 0.35 -0.75 4.63 4.47 1zzaA20 ASP 7 HB2 0.02 0.23 0.12 -0.04 2.71 3.04 1zzaA20 ASP 7 HB3 0.02 -0.08 0.11 -0.04 2.70 2.70 1zzaA20 HIS 8 H 0.04 -0.00 -0.38 -0.55 8.41 7.52 1zzaA20 HIS 8 HA -0.00 0.02 0.21 -0.75 4.63 4.11 1zzaA20 HIS 8 HB2 -0.00 0.12 -0.44 -0.04 3.26 2.90 1zzaA20 HIS 8 HB3 -0.00 0.12 0.31 -0.04 3.20 3.58 1zzaA20 HIS 8 HD2 -0.00 0.03 -0.00 -0.04 6.97 6.95 1zzaA20 HIS 8 HE1 -0.00 0.00 0.02 -0.04 7.75 7.72 1zzaA20 SER 9 H 0.07 -0.08 -0.48 -0.55 8.46 7.43 1zzaA20 SER 9 HA 0.04 -0.24 0.24 -0.75 4.49 3.77 1zzaA20 SER 9 HB2 0.03 -0.06 -0.20 -0.04 3.95 3.68 1zzaA20 SER 9 HB3 0.07 0.25 0.00 -0.04 3.93 4.20 1zzaA20 PRO 10 HA 0.00 0.23 0.53 -0.51 4.44 4.69 1zzaA20 PRO 10 HB2 -0.03 0.02 0.01 -0.04 2.28 2.24 1zzaA20 PRO 10 HB3 -0.09 0.12 0.06 -0.04 2.02 2.07 1zzaA20 PRO 10 HG2 0.00 -0.16 0.15 -0.04 2.03 1.99 1zzaA20 PRO 10 HG3 -0.00 0.27 0.12 -0.04 2.03 2.38 1zzaA20 PRO 10 HD2 0.04 -0.26 0.10 -0.04 3.68 3.52 1zzaA20 PRO 10 HD3 0.09 0.33 -0.38 -0.04 3.65 3.64 1zzaA20 THR 11 H 0.01 -0.04 0.07 -0.55 8.28 7.77 1zzaA20 THR 11 HA 0.00 0.23 0.66 -0.75 4.39 4.53 1zzaA20 THR 11 HB -0.00 0.16 -0.16 -0.04 4.32 4.28 1zzaA20 THR 11 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 1zzaA20 THR 12 H 0.01 0.14 0.17 -0.55 8.28 8.05 1zzaA20 THR 12 HA 0.01 0.13 0.41 -0.75 4.39 4.18 1zzaA20 THR 12 HB 0.01 0.05 0.04 -0.04 4.32 4.38 1zzaA20 THR 12 HG23 0.01 0.04 0.08 -0.04 1.22 1.31 1zzaA20 GLY 13 H 0.02 0.02 -0.17 -0.55 8.43 7.75 1zzaA20 GLY 13 HA2 0.01 0.10 0.40 -0.51 4.01 4.02 1zzaA20 GLY 13 HA3 0.02 0.05 0.25 -0.51 4.01 3.82 1zzaA20 VAL 14 H 0.01 0.03 -0.44 -0.55 8.24 7.29 1zzaA20 VAL 14 HA 0.01 0.06 0.32 -0.75 4.13 3.76 1zzaA20 VAL 14 HB 0.01 0.06 0.02 -0.04 2.12 2.17 1zzaA20 VAL 14 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1zzaA20 VAL 14 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 1zzaA20 VAL 15 H 0.01 0.57 -0.27 -0.55 8.24 7.99 1zzaA20 VAL 15 HA 0.00 0.04 0.46 -0.75 4.13 3.88 1zzaA20 VAL 15 HB 0.00 0.03 0.23 -0.04 2.12 2.34 1zzaA20 VAL 15 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.85 1zzaA20 VAL 15 HG23 0.00 -0.03 -0.05 -0.04 0.95 0.84 1zzaA20 THR 16 H 0.00 0.73 0.06 -0.55 8.28 8.53 1zzaA20 THR 16 HA 0.00 0.01 0.40 -0.75 4.39 4.05 1zzaA20 THR 16 HB 0.00 -0.02 0.04 -0.04 4.32 4.31 1zzaA20 THR 16 HG23 0.00 -0.03 0.07 -0.04 1.22 1.22 1zzaA20 VAL 17 H 0.00 0.58 -0.13 -0.55 8.24 8.15 1zzaA20 VAL 17 HA 0.00 0.01 0.43 -0.75 4.13 3.82 1zzaA20 VAL 17 HB 0.00 -0.03 0.05 -0.04 2.12 2.10 1zzaA20 VAL 17 HG13 0.00 -0.04 0.03 -0.04 0.97 0.93 1zzaA20 VAL 17 HG23 0.00 -0.02 0.02 -0.04 0.95 0.92 1zzaA20 ILE 18 H 0.00 0.44 -0.34 -0.55 8.25 7.80 1zzaA20 ILE 18 HA 0.00 -0.01 0.50 -0.75 4.18 3.92 1zzaA20 ILE 18 HB 0.00 0.14 0.35 -0.04 1.89 2.33 1zzaA20 ILE 18 HG12 0.00 0.05 0.12 -0.04 1.49 1.62 1zzaA20 ILE 18 HG13 0.00 -0.06 0.02 -0.04 1.21 1.13 1zzaA20 ILE 18 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1zzaA20 ILE 18 HD13 0.00 -0.03 0.04 -0.04 0.88 0.85 1zzaA20 VAL 19 H 0.00 0.82 0.07 -0.55 8.24 8.58 1zzaA20 VAL 19 HA 0.00 0.00 0.44 -0.75 4.13 3.82 1zzaA20 VAL 19 HB 0.00 -0.03 0.07 -0.04 2.12 2.11 1zzaA20 VAL 19 HG13 0.00 -0.03 0.04 -0.04 0.97 0.93 1zzaA20 VAL 19 HG23 0.00 0.05 0.12 -0.04 0.95 1.09 1zzaA20 ILE 20 H 0.00 0.54 -0.26 -0.55 8.25 7.98 1zzaA20 ILE 20 HA -0.00 0.01 0.45 -0.75 4.18 3.88 1zzaA20 ILE 20 HB 0.00 0.08 0.25 -0.04 1.89 2.18 1zzaA20 ILE 20 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 1zzaA20 ILE 20 HG13 0.00 0.07 0.11 -0.04 1.21 1.35 1zzaA20 ILE 20 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.77 1zzaA20 ILE 20 HD13 0.00 -0.04 -0.11 -0.04 0.88 0.69 1zzaA20 LEU 21 H -0.00 0.76 -0.03 -0.55 8.37 8.55 1zzaA20 LEU 21 HA -0.00 -0.02 0.43 -0.75 4.35 4.00 1zzaA20 LEU 21 HB2 -0.00 0.15 0.34 -0.04 1.64 2.08 1zzaA20 LEU 21 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.59 1zzaA20 LEU 21 HG -0.00 -0.02 0.12 -0.04 1.64 1.70 1zzaA20 LEU 21 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 1zzaA20 LEU 21 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87 1zzaA20 ILE 22 H -0.00 0.87 -0.04 -0.55 8.25 8.53 1zzaA20 ILE 22 HA -0.00 -0.03 0.39 -0.75 4.18 3.78 1zzaA20 ILE 22 HB 0.00 0.12 0.23 -0.04 1.89 2.20 1zzaA20 ILE 22 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 1zzaA20 ILE 22 HG13 0.00 0.03 0.10 -0.04 1.21 1.29 1zzaA20 ILE 22 HG23 0.00 -0.03 -0.05 -0.04 0.93 0.81 1zzaA20 ILE 22 HD13 0.00 -0.04 -0.08 -0.04 0.88 0.73 1zzaA20 ALA 23 H -0.00 0.63 -0.25 -0.55 8.40 8.23 1zzaA20 ALA 23 HA 0.00 -0.03 0.45 -0.75 4.34 4.00 1zzaA20 ALA 23 HB3 -0.00 0.02 0.17 -0.04 1.41 1.56 1zzaA20 ILE 24 H -0.00 0.81 0.01 -0.55 8.25 8.52 1zzaA20 ILE 24 HA -0.00 -0.02 0.43 -0.75 4.18 3.83 1zzaA20 ILE 24 HB -0.00 0.13 0.28 -0.04 1.89 2.25 1zzaA20 ILE 24 HG12 -0.00 -0.05 0.05 -0.04 1.49 1.45 1zzaA20 ILE 24 HG13 -0.00 0.09 0.11 -0.04 1.21 1.36 1zzaA20 ILE 24 HG23 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1zzaA20 ILE 24 HD13 -0.00 -0.03 -0.10 -0.04 0.88 0.71 1zzaA20 ALA 25 H -0.00 0.80 -0.06 -0.55 8.40 8.59 1zzaA20 ALA 25 HA -0.01 -0.01 0.43 -0.75 4.34 4.00 1zzaA20 ALA 25 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1zzaA20 ALA 26 H -0.00 0.77 -0.05 -0.55 8.40 8.57 1zzaA20 ALA 26 HA 0.00 -0.04 0.43 -0.75 4.34 3.98 1zzaA20 ALA 26 HB3 0.00 0.02 0.17 -0.04 1.41 1.56 1zzaA20 LEU 27 H 0.00 0.80 -0.10 -0.55 8.37 8.53 1zzaA20 LEU 27 HA 0.01 -0.03 0.44 -0.75 4.35 4.01 1zzaA20 LEU 27 HB2 0.00 -0.02 0.13 -0.04 1.64 1.70 1zzaA20 LEU 27 HB3 -0.00 0.16 0.27 -0.04 1.64 2.02 1zzaA20 LEU 27 HG 0.00 -0.09 -0.07 -0.04 1.64 1.44 1zzaA20 LEU 27 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1zzaA20 LEU 27 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1zzaA20 GLY 28 H -0.00 0.77 -0.02 -0.55 8.43 8.63 1zzaA20 GLY 28 HA2 -0.02 -0.01 0.43 -0.51 4.01 3.90 1zzaA20 GLY 28 HA3 -0.01 0.06 0.37 -0.51 4.01 3.91 1zzaA20 ALA 29 H 0.00 0.74 -0.18 -0.55 8.40 8.41 1zzaA20 ALA 29 HA 0.02 -0.03 0.45 -0.75 4.34 4.03 1zzaA20 ALA 29 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 1zzaA20 LEU 30 H 0.01 0.82 0.03 -0.55 8.37 8.68 1zzaA20 LEU 30 HA 0.02 -0.04 0.44 -0.75 4.35 4.02 1zzaA20 LEU 30 HB2 0.01 -0.07 0.12 -0.04 1.64 1.66 1zzaA20 LEU 30 HB3 0.01 0.26 0.22 -0.04 1.64 2.09 1zzaA20 LEU 30 HG 0.02 0.19 0.07 -0.04 1.64 1.88 1zzaA20 LEU 30 HD13 0.03 -0.03 -0.21 -0.04 0.93 0.68 1zzaA20 LEU 30 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1zzaA20 ILE 31 H 0.03 0.71 -0.20 -0.55 8.25 8.24 1zzaA20 ILE 31 HA 0.08 -0.01 0.47 -0.75 4.18 3.97 1zzaA20 ILE 31 HB 0.01 0.16 0.23 -0.04 1.89 2.24 1zzaA20 ILE 31 HG12 0.04 -0.05 0.04 -0.04 1.49 1.47 1zzaA20 ILE 31 HG13 0.03 -0.00 0.03 -0.04 1.21 1.22 1zzaA20 ILE 31 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1zzaA20 ILE 31 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 1zzaA20 LEU 32 H 0.03 0.74 -0.01 -0.55 8.37 8.59 1zzaA20 LEU 32 HA 0.10 -0.06 0.39 -0.75 4.35 4.03 1zzaA20 LEU 32 HB2 0.00 0.07 0.16 -0.04 1.64 1.83 1zzaA20 LEU 32 HB3 0.05 0.08 0.23 -0.04 1.64 1.96 1zzaA20 LEU 32 HG 0.13 -0.06 -0.03 -0.04 1.64 1.64 1zzaA20 LEU 32 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1zzaA20 LEU 32 HD23 0.05 0.00 -0.03 -0.04 0.89 0.87 1zzaA20 GLY 33 H 0.08 0.77 -0.11 -0.55 8.43 8.63 1zzaA20 GLY 33 HA2 0.15 0.00 0.39 -0.51 4.01 4.05 1zzaA20 GLY 33 HA3 0.07 0.06 0.32 -0.51 4.01 3.95 1zzaA20 CYS 34 H 0.10 0.62 -0.02 -0.55 8.50 8.65 1zzaA20 CYS 34 HA 0.09 -0.02 0.41 -0.75 4.58 4.29 1zzaA20 CYS 34 HB2 0.08 0.35 0.28 -0.04 2.97 3.63 1zzaA20 CYS 34 HB3 0.13 0.01 0.11 -0.04 2.97 3.17 1zzaA20 TRP 35 H 0.30 0.74 -0.25 -0.55 7.97 8.22 1zzaA20 TRP 35 HA 0.03 -0.11 0.50 -0.75 4.62 4.29 1zzaA20 TRP 35 HB2 0.02 0.12 0.12 -0.04 3.23 3.44 1zzaA20 TRP 35 HB3 0.02 0.01 0.20 -0.04 3.23 3.43 1zzaA20 TRP 35 HD1 0.01 -0.03 -0.09 -0.04 7.22 7.07 1zzaA20 TRP 35 HE1 0.01 0.06 -0.24 -0.04 10.20 9.99 1zzaA20 TRP 35 HE3 0.01 0.08 -0.15 -0.04 7.59 7.49 1zzaA20 TRP 35 HZ2 0.00 0.41 0.03 -0.04 7.44 7.84 1zzaA20 TRP 35 HZ3 0.00 -0.01 -0.00 -0.04 7.13 7.08 1zzaA20 TRP 35 HH2 -0.00 -0.00 0.07 -0.04 7.19 7.22 1zzaA20 CYS 36 H 0.42 0.81 0.13 -0.55 8.50 9.32 1zzaA20 CYS 36 HA 0.07 -0.02 0.39 -0.75 4.58 4.26 1zzaA20 CYS 36 HB2 0.29 0.30 0.22 -0.04 2.97 3.73 1zzaA20 CYS 36 HB3 0.18 -0.03 -0.01 -0.04 2.97 3.06 1zzaA20 TYR 37 H 0.20 0.41 -0.41 -0.55 8.29 7.93 1zzaA20 TYR 37 HA -0.03 0.09 0.74 -0.75 4.56 4.61 1zzaA20 TYR 37 HB2 0.02 0.24 0.10 -0.04 3.06 3.37 1zzaA20 TYR 37 HB3 -0.00 -0.06 0.00 -0.04 2.98 2.88 1zzaA20 TYR 37 HD2 0.00 0.00 -0.06 -0.04 7.15 7.05 1zzaA20 TYR 37 HE2 0.00 -0.03 -0.01 -0.04 6.85 6.77 1zzaA20 LEU 38 H 0.09 0.46 0.19 -0.55 8.37 8.56 1zzaA20 LEU 38 HA -0.01 0.15 0.85 -0.75 4.35 4.59 1zzaA20 LEU 38 HB2 0.02 -0.11 0.10 -0.04 1.64 1.61 1zzaA20 LEU 38 HB3 0.02 -0.03 0.07 -0.04 1.64 1.65 1zzaA20 LEU 38 HG 0.12 0.01 0.13 -0.04 1.64 1.85 1zzaA20 LEU 38 HD13 0.03 -0.03 0.03 -0.04 0.93 0.92 1zzaA20 LEU 38 HD23 0.14 0.00 -0.15 -0.04 0.89 0.84 1zzaA20 ARG 39 H -0.08 0.62 0.48 -0.55 8.46 8.94 1zzaA20 ARG 39 HA -0.44 -0.16 0.39 -0.75 4.34 3.37 1zzaA20 ARG 39 HB2 -0.51 0.12 -0.32 -0.04 1.90 1.15 1zzaA20 ARG 39 HB3 -0.37 0.06 0.18 -0.04 1.80 1.62 1zzaA20 ARG 39 HG2 -1.80 -0.14 0.04 -0.04 1.67 -0.28 1zzaA20 ARG 39 HG3 -1.75 -0.03 -0.03 -0.04 1.67 -0.18 1zzaA20 ARG 39 HD2 -0.56 -0.06 0.02 -0.04 3.22 2.59 1zzaA20 ARG 39 HD3 -0.37 0.03 0.08 -0.04 3.22 2.93 1zzaA20 LEU 40 H -0.02 -0.03 -0.20 -0.55 8.37 7.57 1zzaA20 LEU 40 HA -0.03 0.22 0.48 -0.75 4.35 4.26 1zzaA20 LEU 40 HB2 0.01 -0.13 0.06 -0.04 1.64 1.55 1zzaA20 LEU 40 HB3 0.01 0.07 -0.10 -0.04 1.64 1.59 1zzaA20 LEU 40 HG -0.02 0.15 -0.15 -0.04 1.64 1.57 1zzaA20 LEU 40 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.83 1zzaA20 LEU 40 HD23 -0.00 0.05 -0.05 -0.04 0.89 0.84 1zzaA20 GLN 41 H 0.06 0.04 -0.04 -0.55 8.47 7.97 1zzaA20 GLN 41 HA 0.08 -0.03 0.32 -0.75 4.36 3.98 1zzaA20 GLN 41 HB2 0.10 0.07 -0.72 -0.04 2.15 1.56 1zzaA20 GLN 41 HB3 0.07 0.02 0.09 -0.04 2.02 2.15 1zzaA20 GLN 41 HG2 0.12 -0.06 0.03 -0.04 2.40 2.45 1zzaA20 GLN 41 HG3 0.20 0.02 -0.09 -0.04 2.39 2.49 1zzaA20 GLN 41 HE21 0.12 0.07 -0.04 -0.04 6.97 7.08 1zzaA20 GLN 41 HE22 0.07 -0.06 -0.04 -0.04 7.69 7.62 1zzaA20 ARG 42 H 0.02 1.01 -0.45 -0.55 8.46 8.49 1zzaA20 ARG 42 HA 0.02 0.15 0.54 -0.75 4.34 4.30 1zzaA20 ARG 42 HB2 0.03 0.06 -0.32 -0.04 1.90 1.62 1zzaA20 ARG 42 HB3 0.02 -0.20 0.06 -0.04 1.80 1.63 1zzaA20 ARG 42 HG2 0.01 -0.14 0.12 -0.04 1.67 1.62 1zzaA20 ARG 42 HG3 0.02 0.13 0.11 -0.04 1.67 1.88 1zzaA20 ARG 42 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1zzaA20 ARG 42 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1zzaA20 ILE 43 H 0.01 0.12 0.10 -0.55 8.25 7.93 1zzaA20 ILE 43 HA 0.00 0.09 0.38 -0.75 4.18 3.90 1zzaA20 ILE 43 HB 0.00 -0.04 0.18 -0.04 1.89 1.99 1zzaA20 ILE 43 HG12 0.00 0.02 0.05 -0.04 1.49 1.52 1zzaA20 ILE 43 HG13 0.00 -0.00 0.04 -0.04 1.21 1.21 1zzaA20 ILE 43 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 1zzaA20 ILE 43 HD13 -0.00 0.01 0.06 -0.04 0.88 0.91 1zzaA20 SER 44 H 0.00 -0.08 -0.45 -0.55 8.46 7.38 1zzaA20 SER 44 HA -0.02 0.20 0.44 -0.75 4.49 4.35 1zzaA20 SER 44 HB2 -0.02 0.02 0.04 -0.04 3.95 3.96 1zzaA20 SER 44 HB3 -0.01 0.24 -0.23 -0.04 3.93 3.88 1zzaA20 GLN 45 H 0.00 0.04 0.08 -0.55 8.47 8.05 1zzaA20 GLN 45 HA 0.01 -0.04 0.33 -0.75 4.36 3.91 1zzaA20 GLN 45 HB2 0.02 0.06 -0.45 -0.04 2.15 1.74 1zzaA20 GLN 45 HB3 0.04 0.08 0.23 -0.04 2.02 2.33 1zzaA20 GLN 45 HG2 0.02 -0.05 0.07 -0.04 2.40 2.40 1zzaA20 GLN 45 HG3 0.03 -0.04 -0.04 -0.04 2.39 2.30 1zzaA20 GLN 45 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.88 1zzaA20 GLN 45 HE22 0.04 0.03 -0.04 -0.04 7.69 7.67 1zzaA20 SER 46 H -0.01 -0.00 -0.14 -0.55 8.46 7.76 1zzaA20 SER 46 HA -0.03 0.28 0.52 -0.75 4.49 4.50 1zzaA20 SER 46 HB2 -0.02 -0.10 0.05 -0.04 3.95 3.84 1zzaA20 SER 46 HB3 -0.02 -0.05 0.16 -0.04 3.93 3.98 1zzaA20 GLU 47 H 0.02 0.19 -0.81 -0.55 8.60 7.45 1zzaA20 GLU 47 HA 0.01 0.12 0.61 -0.75 4.29 4.28 1zzaA20 GLU 47 HB2 0.03 0.06 -0.09 -0.04 2.09 2.05 1zzaA20 GLU 47 HB3 0.02 -0.06 0.07 -0.04 1.99 1.97 1zzaA20 GLU 47 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1zzaA20 GLU 47 HG3 0.01 0.04 -0.20 -0.04 2.34 2.15 1zzaA20 ASP 48 H 0.02 0.06 0.08 -0.55 8.40 8.02 1zzaA20 ASP 48 HA 0.05 0.06 0.40 -0.75 4.63 4.38 1zzaA20 ASP 48 HB2 0.02 -0.06 0.20 -0.04 2.71 2.84 1zzaA20 ASP 48 HB3 0.03 0.01 0.12 -0.04 2.70 2.82 1zzaA20 GLU 49 H 0.13 0.31 0.34 -0.55 8.60 8.84 1zzaA20 GLU 49 HA 0.10 0.07 0.77 -0.75 4.29 4.48 1zzaA20 GLU 49 HB2 0.11 -0.03 -0.29 -0.04 2.09 1.84 1zzaA20 GLU 49 HB3 0.18 0.15 0.03 -0.04 1.99 2.31 1zzaA20 GLU 49 HG2 0.23 0.05 -0.03 -0.04 2.34 2.55 1zzaA20 GLU 49 HG3 0.14 -0.05 0.01 -0.04 2.34 2.39 1zzaA20 GLU 50 H 0.05 0.18 0.17 -0.55 8.60 8.45 1zzaA20 GLU 50 HA 0.04 0.25 0.84 -0.75 4.29 4.67 1zzaA20 GLU 50 HB2 -0.01 0.10 -0.07 -0.04 2.09 2.08 1zzaA20 GLU 50 HB3 -0.17 -0.12 0.03 -0.04 1.99 1.69 1zzaA20 GLU 50 HG2 0.05 0.22 0.15 -0.04 2.34 2.72 1zzaA20 GLU 50 HG3 -0.01 0.08 0.04 -0.04 2.34 2.41 1zzaA20 SER 51 H -0.86 -0.09 0.17 -0.55 8.46 7.14 1zzaA20 SER 51 HA -0.47 0.25 0.79 -0.75 4.49 4.30 1zzaA20 SER 51 HB2 -2.43 0.03 -0.19 -0.04 3.95 1.32 1zzaA20 SER 51 HB3 -0.85 -0.02 -0.00 -0.04 3.93 3.02 1zzaA20 ILE 52 H -0.45 -0.12 0.17 -0.55 8.25 7.31 1zzaA20 ILE 52 HA -0.15 0.20 0.65 -0.75 4.18 4.12 1zzaA20 ILE 52 HB -0.15 -0.12 0.20 -0.04 1.89 1.77 1zzaA20 ILE 52 HG12 -0.25 -0.08 0.05 -0.04 1.49 1.16 1zzaA20 ILE 52 HG13 -0.09 0.05 0.04 -0.04 1.21 1.17 1zzaA20 ILE 52 HG23 -0.07 0.02 -0.04 -0.04 0.93 0.80 1zzaA20 ILE 52 HD13 -0.10 0.03 -0.05 -0.04 0.88 0.71 1zzaA20 VAL 53 H -0.15 -0.07 0.07 -0.55 8.24 7.54 1zzaA20 VAL 53 HA -0.06 0.19 0.64 -0.75 4.13 4.14 1zzaA20 VAL 53 HB -0.06 -0.14 0.15 -0.04 2.12 2.03 1zzaA20 VAL 53 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.72 1zzaA20 VAL 53 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.83 1zzaA20 GLY 54 H -0.09 0.01 -0.02 -0.55 8.43 7.79 1zzaA20 GLY 54 HA2 -0.05 -0.06 0.30 -0.51 4.01 3.69 1zzaA20 GLY 54 HA3 -0.06 0.17 0.33 -0.51 4.01 3.94 1zzaA20 ASP 55 H -0.04 0.72 -0.14 -0.55 8.40 8.39 1zzaA20 ASP 55 HA -0.01 0.07 0.45 -0.75 4.63 4.39 1zzaA20 ASP 55 HB2 -0.02 0.13 0.11 -0.04 2.71 2.89 1zzaA20 ASP 55 HB3 -0.02 0.02 0.01 -0.04 2.70 2.67 1zzaA20 GLY 56 H -0.01 0.10 -0.01 -0.55 8.43 7.96 1zzaA20 GLY 56 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 1zzaA20 GLY 56 HA3 -0.01 0.22 0.70 -0.51 4.01 4.41 1zzaA20 GLU 57 H -0.01 0.22 -0.09 -0.55 8.60 8.17 1zzaA20 GLU 57 HA -0.00 0.25 0.86 -0.75 4.29 4.64 1zzaA20 GLU 57 HB2 -0.01 0.02 -0.00 -0.04 2.09 2.06 1zzaA20 GLU 57 HB3 -0.02 0.01 0.15 -0.04 1.99 2.08 1zzaA20 GLU 57 HG2 -0.01 0.13 -0.18 -0.04 2.34 2.25 1zzaA20 GLU 57 HG3 -0.01 0.01 -0.08 -0.04 2.34 2.22 1zzaA20 THR 58 H -0.00 -0.04 -0.12 -0.55 8.28 7.57 1zzaA20 THR 58 HA 0.01 0.12 0.42 -0.75 4.39 4.18 1zzaA20 THR 58 HB 0.01 -0.01 0.15 -0.04 4.32 4.42 1zzaA20 THR 58 HG23 0.01 0.02 0.06 -0.04 1.22 1.28 1zzaA20 LYS 59 H 0.01 0.85 -0.07 -0.55 8.42 8.66 1zzaA20 LYS 59 HA 0.03 0.17 0.72 -0.75 4.32 4.49 1zzaA20 LYS 59 HB2 0.03 -0.08 0.09 -0.04 1.87 1.87 1zzaA20 LYS 59 HB3 0.02 -0.01 -0.25 -0.04 1.79 1.50 1zzaA20 LYS 59 HG2 0.02 0.19 -0.08 -0.04 1.46 1.55 1zzaA20 LYS 59 HG3 0.04 -0.05 -0.11 -0.04 1.46 1.30 1zzaA20 LYS 59 HD2 0.01 0.00 -0.06 -0.04 1.69 1.60 1zzaA20 LYS 59 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1zzaA20 LYS 59 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 1zzaA20 LYS 59 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1zzaA20 GLU 60 H 0.06 0.09 0.07 -0.55 8.60 8.28 1zzaA20 GLU 60 HA 0.13 0.05 0.39 -0.75 4.29 4.11 1zzaA20 GLU 60 HB2 0.10 0.08 -0.63 -0.04 2.09 1.60 1zzaA20 GLU 60 HB3 0.41 -0.10 0.18 -0.04 1.99 2.45 1zzaA20 GLU 60 HG2 0.26 -0.00 0.00 -0.04 2.34 2.56 1zzaA20 GLU 60 HG3 0.22 0.02 0.05 -0.04 2.34 2.59 1zzaA20 PRO 61 HA 0.06 0.11 0.28 -0.51 4.44 4.39 1zzaA20 PRO 61 HB2 -0.01 0.03 0.19 -0.04 2.28 2.44 1zzaA20 PRO 61 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1zzaA20 PRO 61 HG2 -0.03 0.03 0.04 -0.04 2.03 2.02 1zzaA20 PRO 61 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 1zzaA20 PRO 61 HD2 0.05 0.09 0.14 -0.04 3.68 3.92 1zzaA20 PRO 61 HD3 0.04 0.10 0.13 -0.04 3.65 3.88 1zzaA20 PHE 62 H 0.29 0.96 0.05 -0.55 8.34 9.09 1zzaA20 PHE 62 HA 0.03 0.11 0.44 -0.75 4.62 4.44 1zzaA20 PHE 62 HB2 0.02 0.25 0.19 -0.04 3.15 3.57 1zzaA20 PHE 62 HB3 0.03 -0.20 0.07 -0.04 3.06 2.92 1zzaA20 PHE 62 HD2 0.02 -0.05 0.01 -0.04 7.28 7.21 1zzaA20 PHE 62 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1zzaA20 PHE 62 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1zzaA20 LEU 63 H 0.14 0.19 0.17 -0.55 8.37 8.33 1zzaA20 LEU 63 HA 0.17 0.10 0.39 -0.75 4.35 4.26 1zzaA20 LEU 63 HB2 0.16 -0.04 0.18 -0.04 1.64 1.90 1zzaA20 LEU 63 HB3 0.20 0.06 0.04 -0.04 1.64 1.90 1zzaA20 LEU 63 HG 0.06 0.02 0.10 -0.04 1.64 1.77 1zzaA20 LEU 63 HD13 0.05 0.01 0.07 -0.04 0.93 1.02 1zzaA20 LEU 63 HD23 0.17 0.02 0.04 -0.04 0.89 1.07 1zzaA20 LEU 64 H 0.22 0.07 -0.20 -0.55 8.37 7.92 1zzaA20 LEU 64 HA 0.11 0.09 0.38 -0.75 4.35 4.18 1zzaA20 LEU 64 HB2 0.11 -0.05 0.12 -0.04 1.64 1.77 1zzaA20 LEU 64 HB3 0.06 0.09 -0.01 -0.04 1.64 1.75 1zzaA20 LEU 64 HG 0.04 0.01 0.05 -0.04 1.64 1.70 1zzaA20 LEU 64 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 1zzaA20 LEU 64 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 1zzaA20 VAL 65 H 0.15 0.08 -0.17 -0.55 8.24 7.75 1zzaA20 VAL 65 HA 0.07 0.06 0.40 -0.75 4.13 3.91 1zzaA20 VAL 65 HB 0.11 0.03 0.09 -0.04 2.12 2.31 1zzaA20 VAL 65 HG13 0.05 0.01 -0.10 -0.04 0.97 0.89 1zzaA20 VAL 65 HG23 0.08 0.06 0.11 -0.04 0.95 1.15 1zzaA20 GLN 66 H 0.12 0.64 -0.30 -0.55 8.47 8.38 1zzaA20 GLN 66 HA -0.00 0.01 0.35 -0.75 4.36 3.97 1zzaA20 GLN 66 HB2 0.07 0.22 0.05 -0.04 2.15 2.45 1zzaA20 GLN 66 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.95 1zzaA20 GLN 66 HG2 -0.02 -0.03 -0.04 -0.04 2.40 2.27 1zzaA20 GLN 66 HG3 -0.03 0.02 -0.08 -0.04 2.39 2.26 1zzaA20 GLN 66 HE21 -0.15 -0.01 -0.04 -0.04 6.97 6.73 1zzaA20 GLN 66 HE22 -0.17 -0.01 -0.05 -0.04 7.69 7.42 1zzaA20 TYR 67 H 0.25 0.74 0.02 -0.55 8.29 8.74 1zzaA20 TYR 67 HA 0.02 -0.02 0.41 -0.75 4.56 4.21 1zzaA20 TYR 67 HB2 0.03 0.16 0.21 -0.04 3.06 3.42 1zzaA20 TYR 67 HB3 0.02 -0.01 0.01 -0.04 2.98 2.96 1zzaA20 TYR 67 HD2 0.02 0.12 0.08 -0.04 7.15 7.32 1zzaA20 TYR 67 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81 1zzaA20 SER 68 H 0.15 0.54 -0.23 -0.55 8.46 8.38 1zzaA20 SER 68 HA 0.07 -0.02 0.39 -0.75 4.49 4.18 1zzaA20 SER 68 HB2 0.06 -0.01 0.21 -0.04 3.95 4.18 1zzaA20 SER 68 HB3 0.05 -0.05 0.04 -0.04 3.93 3.92 1zzaA20 ALA 69 H 0.04 0.72 -0.17 -0.55 8.40 8.44 1zzaA20 ALA 69 HA 0.02 0.04 0.57 -0.75 4.34 4.21 1zzaA20 ALA 69 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1zzaA20 LYS 70 H -0.01 0.81 0.08 -0.55 8.42 8.74 1zzaA20 LYS 70 HA -0.03 -0.04 0.40 -0.75 4.32 3.90 1zzaA20 LYS 70 HB2 -0.11 0.03 0.19 -0.04 1.87 1.93 1zzaA20 LYS 70 HB3 -0.10 -0.07 0.00 -0.04 1.79 1.59 1zzaA20 LYS 70 HG2 -0.08 0.14 0.15 -0.04 1.46 1.64 1zzaA20 LYS 70 HG3 -0.20 -0.10 -0.09 -0.04 1.46 1.04 1zzaA20 LYS 70 HD2 -0.09 -0.02 -0.02 -0.04 1.69 1.52 1zzaA20 LYS 70 HD3 -0.06 -0.03 0.02 -0.04 1.68 1.57 1zzaA20 LYS 70 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 1zzaA20 LYS 70 HE3 -0.04 0.00 -0.07 -0.04 2.99 2.84 1zzaA20 GLY 71 H 0.03 0.68 -0.08 -0.55 8.43 8.51 1zzaA20 GLY 71 HA2 0.04 -0.06 0.36 -0.51 4.01 3.83 1zzaA20 GLY 71 HA3 0.05 0.11 0.33 -0.51 4.01 3.98 1zzaA20 PRO 72 HA 0.02 0.02 0.43 -0.51 4.44 4.40 1zzaA20 PRO 72 HB2 0.01 0.00 0.01 -0.04 2.28 2.27 1zzaA20 PRO 72 HB3 0.02 -0.00 0.11 -0.04 2.02 2.10 1zzaA20 PRO 72 HG2 0.01 0.12 0.18 -0.04 2.03 2.31 1zzaA20 PRO 72 HG3 0.02 0.05 0.16 -0.04 2.03 2.22 1zzaA20 PRO 72 HD2 0.03 0.03 -0.49 -0.04 3.68 3.20 1zzaA20 PRO 72 HD3 0.03 0.05 0.14 -0.04 3.65 3.84 1zzaA20 CYS 73 H 0.01 0.64 -0.15 -0.55 8.50 8.44 1zzaA20 CYS 73 HA 0.00 -0.03 0.42 -0.75 4.58 4.22 1zzaA20 CYS 73 HB2 -0.00 0.24 0.15 -0.04 2.97 3.31 1zzaA20 CYS 73 HB3 -0.01 -0.02 0.16 -0.04 2.97 3.06 1zzaA20 VAL 74 H -0.00 1.17 -0.03 -0.55 8.24 8.84 1zzaA20 VAL 74 HA -0.00 -0.02 0.47 -0.75 4.13 3.82 1zzaA20 VAL 74 HB 0.00 0.18 0.15 -0.04 2.12 2.41 1zzaA20 VAL 74 HG13 0.00 -0.04 -0.05 -0.04 0.97 0.84 1zzaA20 VAL 74 HG23 -0.02 -0.03 0.01 -0.04 0.95 0.87 1zzaA20 GLU 75 H 0.01 0.78 0.03 -0.55 8.60 8.87 1zzaA20 GLU 75 HA 0.01 -0.02 0.38 -0.75 4.29 3.91 1zzaA20 GLU 75 HB2 0.02 0.29 0.21 -0.04 2.09 2.57 1zzaA20 GLU 75 HB3 0.01 0.02 0.09 -0.04 1.99 2.07 1zzaA20 GLU 75 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1zzaA20 GLU 75 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1zzaA20 ARG 76 H 0.01 0.72 -0.24 -0.55 8.46 8.40 1zzaA20 ARG 76 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 1zzaA20 ARG 76 HB2 0.00 0.29 0.24 -0.04 1.90 2.40 1zzaA20 ARG 76 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 1zzaA20 ARG 76 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1zzaA20 ARG 76 HG3 0.01 -0.04 0.05 -0.04 1.67 1.64 1zzaA20 ARG 76 HD2 0.01 0.36 0.11 -0.04 3.22 3.65 1zzaA20 ARG 76 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.10 1zzaA20 LYS 77 H 0.00 0.63 -0.04 -0.55 8.42 8.46 1zzaA20 LYS 77 HA 0.00 -0.03 0.39 -0.75 4.32 3.93 1zzaA20 LYS 77 HB2 -0.00 0.19 0.30 -0.04 1.87 2.32 1zzaA20 LYS 77 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.72 1zzaA20 LYS 77 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.44 1zzaA20 LYS 77 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1zzaA20 LYS 77 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 1zzaA20 LYS 77 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1zzaA20 LYS 77 HE2 -0.00 0.00 0.07 -0.04 2.99 3.03 1zzaA20 LYS 77 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1zzaA20 ALA 78 H 0.00 0.75 -0.23 -0.55 8.40 8.37 1zzaA20 ALA 78 HA 0.00 -0.04 0.42 -0.75 4.34 3.96 1zzaA20 ALA 78 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1zzaA20 LYS 79 H 0.01 0.59 -0.13 -0.55 8.42 8.33 1zzaA20 LYS 79 HA 0.01 0.13 0.27 -0.75 4.32 3.98 1zzaA20 LYS 79 HB2 0.01 0.06 0.24 -0.04 1.87 2.14 1zzaA20 LYS 79 HB3 0.01 -0.08 -0.02 -0.04 1.79 1.66 1zzaA20 LYS 79 HG2 0.01 0.22 0.10 -0.04 1.46 1.75 1zzaA20 LYS 79 HG3 0.01 -0.08 -0.01 -0.04 1.46 1.34 1zzaA20 LYS 79 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.56 1zzaA20 LYS 79 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 1zzaA20 LYS 79 HE2 0.01 0.02 -0.11 -0.04 2.99 2.87 1zzaA20 LYS 79 HE3 0.01 -0.07 -0.38 -0.04 2.99 2.51 1zzaA20 LEU 80 H 0.01 0.81 -0.03 -0.55 8.37 8.61 1zzaA20 LEU 80 HA 0.00 -0.04 0.31 -0.75 4.35 3.87 1zzaA20 LEU 80 HB2 0.00 -0.01 0.08 -0.04 1.64 1.68 1zzaA20 LEU 80 HB3 0.00 0.03 0.13 -0.04 1.64 1.76 1zzaA20 LEU 80 HG 0.00 0.02 -0.07 -0.04 1.64 1.56 1zzaA20 LEU 80 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.86 1zzaA20 LEU 80 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1zzaA20 MET 81 H 0.00 0.51 -0.28 -0.55 8.47 8.16 1zzaA20 MET 81 HA 0.00 -0.05 0.44 -0.75 4.52 4.16 1zzaA20 MET 81 HB2 0.00 0.15 0.19 -0.04 2.15 2.45 1zzaA20 MET 81 HB3 0.00 -0.00 0.16 -0.04 2.03 2.15 1zzaA20 MET 81 HG2 0.00 -0.05 -0.03 -0.04 2.63 2.51 1zzaA20 MET 81 HG3 0.00 -0.02 0.06 -0.04 2.56 2.56 1zzaA20 MET 81 HE3 -0.00 -0.02 0.00 -0.04 2.10 2.04 1zzaA20 THR 82 H 0.00 0.71 -0.06 -0.55 8.28 8.38 1zzaA20 THR 82 HA 0.00 0.11 0.89 -0.75 4.39 4.64 1zzaA20 THR 82 HB 0.01 -0.10 0.14 -0.04 4.32 4.32 1zzaA20 THR 82 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 1zzaA20 PRO 83 HA 0.01 0.12 0.50 -0.51 4.44 4.55 1zzaA20 PRO 83 HB2 0.01 -0.14 0.06 -0.04 2.28 2.17 1zzaA20 PRO 83 HB3 0.01 0.11 0.10 -0.04 2.02 2.20 1zzaA20 PRO 83 HG2 0.00 -0.08 -0.03 -0.04 2.03 1.88 1zzaA20 PRO 83 HG3 0.00 0.05 0.04 -0.04 2.03 2.08 1zzaA20 PRO 83 HD2 0.00 0.03 0.19 -0.04 3.68 3.86 1zzaA20 PRO 83 HD3 0.00 0.38 -0.10 -0.04 3.65 3.90 1zzaA20 ASN 84 H 0.01 0.12 -0.56 -0.55 8.53 7.55 1zzaA20 ASN 84 HA 0.01 0.03 0.31 -0.75 4.76 4.36 1zzaA20 ASN 84 HB2 0.01 0.15 -0.61 -0.04 2.88 2.40 1zzaA20 ASN 84 HB3 0.02 -0.25 0.16 -0.04 2.79 2.67 1zzaA20 ASN 84 HD21 0.01 0.06 -0.06 -0.04 7.03 7.00 1zzaA20 ASN 84 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.68 1zzaA20 GLY 85 H 0.02 0.73 -0.54 -0.55 8.43 8.09 1zzaA20 GLY 85 HA2 -0.01 0.03 0.28 -0.51 4.01 3.81 1zzaA20 GLY 85 HA3 -0.01 0.23 0.87 -0.51 4.01 4.60 1zzaA20 PRO 86 HA 0.13 -0.09 0.55 -0.51 4.44 4.52 1zzaA20 PRO 86 HB2 0.05 0.12 0.01 -0.04 2.28 2.42 1zzaA20 PRO 86 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 1zzaA20 PRO 86 HG2 0.02 0.05 -0.00 -0.04 2.03 2.06 1zzaA20 PRO 86 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1zzaA20 PRO 86 HD2 0.01 0.24 -0.28 -0.04 3.68 3.61 1zzaA20 PRO 86 HD3 -0.01 0.15 0.21 -0.04 3.65 3.97 1zzaA20 GLU 87 H 0.03 0.15 -0.29 -0.55 8.60 7.94 1zzaA20 GLU 87 HA 0.03 0.07 0.33 -0.75 4.29 3.97 1zzaA20 GLU 87 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1zzaA20 GLU 87 HB3 0.02 0.14 0.03 -0.04 1.99 2.14 1zzaA20 GLU 87 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1zzaA20 GLU 87 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 1zzaA20 VAL 88 H 0.05 0.12 -0.24 -0.55 8.24 7.62 1zzaA20 VAL 88 HA 0.03 0.13 0.59 -0.75 4.13 4.12 1zzaA20 VAL 88 HB 0.03 -0.02 0.09 -0.04 2.12 2.19 1zzaA20 VAL 88 HG13 0.02 0.05 -0.00 -0.04 0.97 1.00 1zzaA20 VAL 88 HG23 0.05 0.06 0.01 -0.04 0.95 1.02 1zzaA20 HIS 89 H 0.12 -0.04 -0.46 -0.55 8.41 7.49 1zzaA20 HIS 89 HA 0.00 0.16 0.83 -0.75 4.63 4.87 1zzaA20 HIS 89 HB2 0.00 0.02 0.01 -0.04 3.26 3.26 1zzaA20 HIS 89 HB3 0.00 -0.07 0.23 -0.04 3.20 3.32 1zzaA20 HIS 89 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 1zzaA20 HIS 89 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.62 1zzaA20 GLY 90 H 0.21 -0.05 0.21 -0.55 8.43 8.25 1zzaA20 GLY 90 HA2 0.04 0.11 0.17 -0.51 4.01 3.83 1zzaA20 GLY 90 HA3 -0.02 0.20 0.67 -0.51 4.01 4.35