============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 13 0.840 -2.955 -5.895 1.865 -99.200 -91.000 PHE 22 1.000 -1.691 -0.800 -4.872 -99.200 -91.000 TYR 27 0.840 1.019 -7.022 -6.879 -99.200 -91.000 HIS 31 0.900 0.195 4.001 -5.120 -99.200 -91.000 HIS 35 0.900 1.280 8.202 -2.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytqA12 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 2ytqA12 GLY 1 HA3 0.00 -0.02 0.18 -0.51 4.01 3.66 2ytqA12 SER 2 H 0.00 0.11 0.12 -0.55 8.46 8.14 2ytqA12 SER 2 HA -0.00 0.22 0.92 -0.75 4.49 4.88 2ytqA12 SER 2 HB2 -0.00 0.02 -0.05 -0.04 3.95 3.88 2ytqA12 SER 2 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 2ytqA12 SER 3 H -0.00 0.15 0.10 -0.55 8.46 8.16 2ytqA12 SER 3 HA -0.00 0.06 0.48 -0.75 4.49 4.27 2ytqA12 SER 3 HB2 -0.00 -0.01 0.25 -0.04 3.95 4.15 2ytqA12 SER 3 HB3 -0.00 0.04 0.12 -0.04 3.93 4.05 2ytqA12 GLY 4 H -0.00 0.35 0.24 -0.55 8.43 8.47 2ytqA12 GLY 4 HA2 -0.00 0.06 0.29 -0.51 4.01 3.84 2ytqA12 GLY 4 HA3 -0.00 -0.00 0.36 -0.51 4.01 3.86 2ytqA12 SER 5 H -0.00 0.17 0.04 -0.55 8.46 8.12 2ytqA12 SER 5 HA -0.01 0.20 0.81 -0.75 4.49 4.74 2ytqA12 SER 5 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.90 2ytqA12 SER 5 HB3 -0.00 0.05 0.21 -0.04 3.93 4.15 2ytqA12 SER 6 H -0.00 0.26 -0.18 -0.55 8.46 7.99 2ytqA12 SER 6 HA -0.00 0.08 0.57 -0.75 4.49 4.39 2ytqA12 SER 6 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 2ytqA12 SER 6 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.85 2ytqA12 GLY 7 H -0.00 0.19 0.20 -0.55 8.43 8.28 2ytqA12 GLY 7 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 2ytqA12 GLY 7 HA3 -0.00 0.13 0.81 -0.51 4.01 4.44 2ytqA12 ALA 8 H -0.00 0.25 0.18 -0.55 8.40 8.28 2ytqA12 ALA 8 HA -0.00 0.11 0.61 -0.75 4.34 4.31 2ytqA12 ALA 8 HB3 0.00 0.02 -0.06 -0.04 1.41 1.34 2ytqA12 GLY 9 H -0.01 0.09 0.05 -0.55 8.43 8.02 2ytqA12 GLY 9 HA2 -0.01 0.15 0.42 -0.51 4.01 4.06 2ytqA12 GLY 9 HA3 -0.01 -0.03 0.36 -0.51 4.01 3.82 2ytqA12 GLU 10 H -0.01 0.12 0.06 -0.55 8.60 8.23 2ytqA12 GLU 10 HA -0.01 0.20 0.57 -0.75 4.29 4.30 2ytqA12 GLU 10 HB2 -0.00 -0.02 0.16 -0.04 2.09 2.18 2ytqA12 GLU 10 HB3 -0.00 0.01 0.20 -0.04 1.99 2.16 2ytqA12 GLU 10 HG2 -0.01 0.05 0.00 -0.04 2.34 2.35 2ytqA12 GLU 10 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 2ytqA12 LYS 11 H -0.00 0.41 -0.85 -0.55 8.42 7.42 2ytqA12 LYS 11 HA 0.00 0.20 0.78 -0.75 4.32 4.54 2ytqA12 LYS 11 HB2 0.04 -0.09 -0.11 -0.04 1.87 1.68 2ytqA12 LYS 11 HB3 0.11 0.10 0.08 -0.04 1.79 2.04 2ytqA12 LYS 11 HG2 0.06 0.06 -0.03 -0.04 1.46 1.50 2ytqA12 LYS 11 HG3 0.02 -0.17 -0.66 -0.04 1.46 0.61 2ytqA12 LYS 11 HD2 0.01 -0.09 -0.11 -0.04 1.69 1.46 2ytqA12 LYS 11 HD3 0.06 0.09 -0.22 -0.04 1.68 1.57 2ytqA12 LYS 11 HE2 0.00 0.02 -0.11 -0.04 2.99 2.86 2ytqA12 LYS 11 HE3 -0.02 -0.08 -0.12 -0.04 2.99 2.74 2ytqA12 PRO 12 HA -0.14 0.13 0.39 -0.51 4.44 4.30 2ytqA12 PRO 12 HB2 -0.63 -0.00 -0.05 -0.04 2.28 1.56 2ytqA12 PRO 12 HB3 -0.24 0.05 0.07 -0.04 2.02 1.85 2ytqA12 PRO 12 HG2 -1.13 -0.01 0.04 -0.04 2.03 0.89 2ytqA12 PRO 12 HG3 -0.28 0.05 0.07 -0.04 2.03 1.83 2ytqA12 PRO 12 HD2 -0.01 0.16 0.25 -0.04 3.68 4.03 2ytqA12 PRO 12 HD3 -0.08 0.18 0.14 -0.04 3.65 3.84 2ytqA12 TYR 13 H -0.11 0.17 -0.25 -0.55 8.29 7.55 2ytqA12 TYR 13 HA 0.07 0.16 0.70 -0.75 4.56 4.74 2ytqA12 TYR 13 HB2 0.17 -0.04 -0.00 -0.04 3.06 3.15 2ytqA12 TYR 13 HB3 0.11 -0.02 -0.04 -0.04 2.98 2.99 2ytqA12 TYR 13 HD2 0.07 0.08 -0.24 -0.04 7.15 7.02 2ytqA12 TYR 13 HE2 0.04 0.16 -0.01 -0.04 6.85 7.00 2ytqA12 GLY 14 H 0.11 0.32 -0.08 -0.55 8.43 8.23 2ytqA12 GLY 14 HA2 0.12 0.10 0.84 -0.51 4.01 4.57 2ytqA12 GLY 14 HA3 0.06 0.08 0.21 -0.51 4.01 3.85 2ytqA12 CYS 15 H 0.23 0.42 -0.03 -0.55 8.50 8.58 2ytqA12 CYS 15 HA 0.13 -0.03 0.36 -0.75 4.58 4.28 2ytqA12 CYS 15 HB2 0.37 0.07 0.15 -0.04 2.97 3.52 2ytqA12 CYS 15 HB3 0.25 0.09 0.24 -0.04 2.97 3.51 2ytqA12 SER 16 H 0.03 0.04 0.23 -0.55 8.46 8.21 2ytqA12 SER 16 HA 0.01 0.31 0.79 -0.75 4.49 4.85 2ytqA12 SER 16 HB2 0.01 0.07 0.07 -0.04 3.95 4.06 2ytqA12 SER 16 HB3 -0.01 -0.05 0.06 -0.04 3.93 3.89 2ytqA12 GLU 17 H -0.10 -0.07 0.10 -0.55 8.60 7.98 2ytqA12 GLU 17 HA -0.14 0.12 0.35 -0.75 4.29 3.86 2ytqA12 GLU 17 HB2 -0.83 -0.15 0.12 -0.04 2.09 1.18 2ytqA12 GLU 17 HB3 -1.03 0.12 -0.04 -0.04 1.99 0.99 2ytqA12 GLU 17 HG2 -0.29 -0.01 0.02 -0.04 2.34 2.02 2ytqA12 GLU 17 HG3 -0.19 0.10 0.03 -0.04 2.34 2.24 2ytqA12 CYS 18 H -0.04 -0.25 -0.36 -0.55 8.50 7.30 2ytqA12 CYS 18 HA 0.05 0.30 0.85 -0.75 4.58 5.02 2ytqA12 CYS 18 HB2 0.17 0.06 -0.01 -0.04 2.97 3.14 2ytqA12 CYS 18 HB3 0.32 0.02 -0.17 -0.04 2.97 3.09 2ytqA12 GLY 19 H 0.11 -0.31 -0.11 -0.55 8.43 7.58 2ytqA12 GLY 19 HA2 0.03 0.38 0.26 -0.51 4.01 4.17 2ytqA12 GLY 19 HA3 0.02 0.23 0.93 -0.51 4.01 4.68 2ytqA12 LYS 20 H 0.13 -0.17 0.06 -0.55 8.42 7.89 2ytqA12 LYS 20 HA -0.21 0.17 0.73 -0.75 4.32 4.25 2ytqA12 LYS 20 HB2 -0.20 -0.03 0.05 -0.04 1.87 1.65 2ytqA12 LYS 20 HB3 -0.44 -0.07 0.12 -0.04 1.79 1.36 2ytqA12 LYS 20 HG2 -0.75 -0.02 -0.03 -0.04 1.46 0.62 2ytqA12 LYS 20 HG3 -0.87 0.13 -0.05 -0.04 1.46 0.63 2ytqA12 LYS 20 HD2 -0.17 0.03 -0.05 -0.04 1.69 1.46 2ytqA12 LYS 20 HD3 -0.09 0.00 -0.04 -0.04 1.68 1.51 2ytqA12 LYS 20 HE2 -0.11 -0.00 -0.02 -0.04 2.99 2.82 2ytqA12 LYS 20 HE3 -0.24 -0.02 -0.01 -0.04 2.99 2.68 2ytqA12 ALA 21 H -0.28 0.21 0.20 -0.55 8.40 7.99 2ytqA12 ALA 21 HA 0.05 0.16 0.87 -0.75 4.34 4.67 2ytqA12 ALA 21 HB3 -0.07 0.01 0.07 -0.04 1.41 1.39 2ytqA12 PHE 22 H 0.23 0.59 0.30 -0.55 8.34 8.90 2ytqA12 PHE 22 HA -0.02 0.16 0.66 -0.75 4.62 4.66 2ytqA12 PHE 22 HB2 0.06 0.05 -0.03 -0.04 3.15 3.19 2ytqA12 PHE 22 HB3 0.04 -0.26 0.15 -0.04 3.06 2.95 2ytqA12 PHE 22 HD2 -0.03 -0.04 -0.18 -0.04 7.28 6.99 2ytqA12 PHE 22 HE2 -0.11 0.04 -0.10 -0.04 7.38 7.17 2ytqA12 PHE 22 HZ -0.46 -0.01 -0.07 -0.04 7.32 6.73 2ytqA12 SER 23 H 0.25 0.03 0.19 -0.55 8.46 8.38 2ytqA12 SER 23 HA 0.22 0.25 0.94 -0.75 4.49 5.16 2ytqA12 SER 23 HB2 0.16 -0.07 0.13 -0.04 3.95 4.13 2ytqA12 SER 23 HB3 0.13 0.05 0.07 -0.04 3.93 4.13 2ytqA12 SER 24 H 0.26 -0.03 0.20 -0.55 8.46 8.34 2ytqA12 SER 24 HA -0.12 0.31 0.92 -0.75 4.49 4.85 2ytqA12 SER 24 HB2 -0.03 -0.11 0.11 -0.04 3.95 3.88 2ytqA12 SER 24 HB3 -0.15 -0.04 0.17 -0.04 3.93 3.86 2ytqA12 LYS 25 H -0.43 0.23 0.18 -0.55 8.42 7.85 2ytqA12 LYS 25 HA -0.85 0.15 0.48 -0.75 4.32 3.35 2ytqA12 LYS 25 HB2 -0.15 0.08 0.10 -0.04 1.87 1.85 2ytqA12 LYS 25 HB3 -0.16 -0.00 0.11 -0.04 1.79 1.70 2ytqA12 LYS 25 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 2ytqA12 LYS 25 HG3 0.06 0.07 -0.00 -0.04 1.46 1.55 2ytqA12 LYS 25 HD2 -0.11 -0.03 -0.58 -0.04 1.69 0.92 2ytqA12 LYS 25 HD3 -0.04 0.02 -0.10 -0.04 1.68 1.51 2ytqA12 LYS 25 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 2ytqA12 LYS 25 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.84 2ytqA12 SER 26 H -0.25 0.07 -0.03 -0.55 8.46 7.70 2ytqA12 SER 26 HA -0.16 0.14 0.43 -0.75 4.49 4.15 2ytqA12 SER 26 HB2 -0.32 -0.05 0.08 -0.04 3.95 3.62 2ytqA12 SER 26 HB3 -0.22 0.09 0.00 -0.04 3.93 3.75 2ytqA12 TYR 27 H -0.24 -0.01 -0.34 -0.55 8.29 7.16 2ytqA12 TYR 27 HA -0.15 0.12 0.35 -0.75 4.56 4.12 2ytqA12 TYR 27 HB2 -0.11 -0.04 0.12 -0.04 3.06 2.99 2ytqA12 TYR 27 HB3 -0.03 0.10 -0.04 -0.04 2.98 2.97 2ytqA12 TYR 27 HD2 -0.00 -0.09 0.08 -0.04 7.15 7.09 2ytqA12 TYR 27 HE2 0.01 0.05 0.01 -0.04 6.85 6.88 2ytqA12 LEU 28 H -0.33 0.25 -0.30 -0.55 8.37 7.44 2ytqA12 LEU 28 HA -1.48 0.09 0.30 -0.75 4.35 2.50 2ytqA12 LEU 28 HB2 -0.12 0.03 0.04 -0.04 1.64 1.55 2ytqA12 LEU 28 HB3 -0.17 0.14 0.12 -0.04 1.64 1.68 2ytqA12 LEU 28 HG -0.00 -0.03 -0.28 -0.04 1.64 1.29 2ytqA12 LEU 28 HD13 0.24 -0.01 -0.03 -0.04 0.93 1.09 2ytqA12 LEU 28 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.92 2ytqA12 ILE 29 H -0.18 0.37 -0.24 -0.55 8.25 7.65 2ytqA12 ILE 29 HA -0.05 0.00 0.37 -0.75 4.18 3.75 2ytqA12 ILE 29 HB -0.09 0.16 0.19 -0.04 1.89 2.10 2ytqA12 ILE 29 HG12 -0.04 -0.01 0.03 -0.04 1.49 1.43 2ytqA12 ILE 29 HG13 -0.09 0.11 0.13 -0.04 1.21 1.32 2ytqA12 ILE 29 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.73 2ytqA12 ILE 29 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.71 2ytqA12 ILE 30 H -0.10 0.43 -0.10 -0.55 8.25 7.93 2ytqA12 ILE 30 HA -0.03 0.01 0.33 -0.75 4.18 3.74 2ytqA12 ILE 30 HB 0.00 0.17 0.08 -0.04 1.89 2.11 2ytqA12 ILE 30 HG12 -0.02 -0.02 0.06 -0.04 1.49 1.46 2ytqA12 ILE 30 HG13 -0.06 0.11 0.11 -0.04 1.21 1.33 2ytqA12 ILE 30 HG23 0.04 -0.01 -0.00 -0.04 0.93 0.92 2ytqA12 ILE 30 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 2ytqA12 HIS 31 H -0.07 0.30 -0.88 -0.55 8.41 7.22 2ytqA12 HIS 31 HA 0.01 0.12 0.76 -0.75 4.63 4.76 2ytqA12 HIS 31 HB2 0.18 -0.03 0.03 -0.04 3.26 3.41 2ytqA12 HIS 31 HB3 -0.20 0.18 0.19 -0.04 3.20 3.33 2ytqA12 HIS 31 HD2 0.34 -0.03 -0.07 -0.04 6.97 7.16 2ytqA12 HIS 31 HE1 0.13 0.03 -0.03 -0.04 7.75 7.83 2ytqA12 MET 32 H 0.02 0.60 0.29 -0.55 8.47 8.82 2ytqA12 MET 32 HA 0.09 0.02 0.55 -0.75 4.52 4.43 2ytqA12 MET 32 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 2ytqA12 MET 32 HB3 0.06 -0.05 0.11 -0.04 2.03 2.11 2ytqA12 MET 32 HG2 0.15 0.14 -0.01 -0.04 2.63 2.87 2ytqA12 MET 32 HG3 0.09 -0.03 -0.02 -0.04 2.56 2.55 2ytqA12 MET 32 HE3 0.02 0.01 0.05 -0.04 2.10 2.14 2ytqA12 ARG 33 H -0.05 0.56 -0.32 -0.55 8.46 8.10 2ytqA12 ARG 33 HA -0.02 0.00 0.35 -0.75 4.34 3.92 2ytqA12 ARG 33 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.82 2ytqA12 ARG 33 HB3 -0.03 0.02 -0.01 -0.04 1.80 1.73 2ytqA12 ARG 33 HG2 -0.05 0.22 -0.06 -0.04 1.67 1.74 2ytqA12 ARG 33 HG3 -0.05 0.01 -0.37 -0.04 1.67 1.22 2ytqA12 ARG 33 HD2 -0.02 -0.07 -0.03 -0.04 3.22 3.06 2ytqA12 ARG 33 HD3 -0.02 -0.07 0.06 -0.04 3.22 3.15 2ytqA12 THR 34 H -0.16 0.26 -0.48 -0.55 8.28 7.35 2ytqA12 THR 34 HA -0.08 0.15 0.61 -0.75 4.39 4.31 2ytqA12 THR 34 HB -0.11 -0.04 0.04 -0.04 4.32 4.17 2ytqA12 THR 34 HG23 -0.37 -0.01 0.04 -0.04 1.22 0.84 2ytqA12 HIS 35 H -0.08 0.16 -0.40 -0.55 8.41 7.54 2ytqA12 HIS 35 HA -0.05 0.11 0.63 -0.75 4.63 4.57 2ytqA12 HIS 35 HB2 -0.07 0.01 0.26 -0.04 3.26 3.43 2ytqA12 HIS 35 HB3 -0.03 -0.06 0.00 -0.04 3.20 3.07 2ytqA12 HIS 35 HD2 -0.20 -0.04 -0.07 -0.04 6.97 6.61 2ytqA12 HIS 35 HE1 0.02 0.07 -0.15 -0.04 7.75 7.65 2ytqA12 SER 36 H 0.05 0.51 0.10 -0.55 8.46 8.58 2ytqA12 SER 36 HA 0.03 0.11 0.67 -0.75 4.49 4.54 2ytqA12 SER 36 HB2 0.02 0.05 0.07 -0.04 3.95 4.05 2ytqA12 SER 36 HB3 0.01 -0.04 0.02 -0.04 3.93 3.89 2ytqA12 GLY 37 H 0.01 0.14 0.15 -0.55 8.43 8.19 2ytqA12 GLY 37 HA2 0.00 -0.03 0.26 -0.51 4.01 3.74 2ytqA12 GLY 37 HA3 -0.00 0.26 0.87 -0.51 4.01 4.62 2ytqA12 GLU 38 H -0.00 0.19 0.08 -0.55 8.60 8.32 2ytqA12 GLU 38 HA 0.00 0.07 0.67 -0.75 4.29 4.28 2ytqA12 GLU 38 HB2 -0.00 0.03 0.20 -0.04 2.09 2.28 2ytqA12 GLU 38 HB3 0.00 0.00 0.04 -0.04 1.99 1.99 2ytqA12 GLU 38 HG2 -0.00 -0.06 -0.04 -0.04 2.34 2.20 2ytqA12 GLU 38 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 2ytqA12 LYS 39 H 0.01 0.22 0.06 -0.55 8.42 8.15 2ytqA12 LYS 39 HA 0.01 0.24 0.87 -0.75 4.32 4.68 2ytqA12 LYS 39 HB2 0.01 0.10 -0.23 -0.04 1.87 1.71 2ytqA12 LYS 39 HB3 0.01 -0.05 0.10 -0.04 1.79 1.81 2ytqA12 LYS 39 HG2 0.02 0.02 -0.06 -0.04 1.46 1.40 2ytqA12 LYS 39 HG3 0.01 -0.14 -0.06 -0.04 1.46 1.23 2ytqA12 LYS 39 HD2 0.02 0.10 -0.17 -0.04 1.69 1.60 2ytqA12 LYS 39 HD3 0.02 0.00 -0.03 -0.04 1.68 1.64 2ytqA12 LYS 39 HE2 0.00 0.19 0.08 -0.04 2.99 3.21 2ytqA12 LYS 39 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 2ytqA12 PRO 40 HA 0.00 0.07 0.40 -0.51 4.44 4.41 2ytqA12 PRO 40 HB2 0.00 0.03 0.08 -0.04 2.28 2.35 2ytqA12 PRO 40 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 2ytqA12 PRO 40 HG2 0.00 0.06 -0.05 -0.04 2.03 1.99 2ytqA12 PRO 40 HG3 0.00 0.04 -0.00 -0.04 2.03 2.03 2ytqA12 PRO 40 HD2 0.00 0.22 0.07 -0.04 3.68 3.93 2ytqA12 PRO 40 HD3 0.00 0.07 -0.30 -0.04 3.65 3.39 2ytqA12 SER 41 H 0.01 0.05 -0.95 -0.55 8.46 7.02 2ytqA12 SER 41 HA 0.01 0.13 0.56 -0.75 4.49 4.43 2ytqA12 SER 41 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 2ytqA12 SER 41 HB3 0.01 0.04 0.07 -0.04 3.93 4.02 2ytqA12 GLY 42 H 0.01 0.32 -0.67 -0.55 8.43 7.54 2ytqA12 GLY 42 HA2 0.01 0.01 0.34 -0.51 4.01 3.85 2ytqA12 GLY 42 HA3 0.01 0.17 0.63 -0.51 4.01 4.31 2ytqA12 PRO 43 HA 0.01 0.14 0.42 -0.51 4.44 4.49 2ytqA12 PRO 43 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 2ytqA12 PRO 43 HB3 0.01 0.07 0.12 -0.04 2.02 2.17 2ytqA12 PRO 43 HG2 0.00 0.03 -0.01 -0.04 2.03 2.02 2ytqA12 PRO 43 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2ytqA12 PRO 43 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2ytqA12 PRO 43 HD3 0.00 0.11 0.13 -0.04 3.65 3.85 2ytqA12 SER 44 H 0.00 0.04 -0.86 -0.55 8.46 7.10 2ytqA12 SER 44 HA 0.00 0.12 0.57 -0.75 4.49 4.43 2ytqA12 SER 44 HB2 0.00 -0.04 0.02 -0.04 3.95 3.89 2ytqA12 SER 44 HB3 0.00 0.04 0.07 -0.04 3.93 4.01 2ytqA12 SER 45 H 0.00 0.43 -0.29 -0.55 8.46 8.06 2ytqA12 SER 45 HA 0.00 -0.01 0.28 -0.75 4.49 4.00 2ytqA12 SER 45 HB2 0.00 -0.07 -0.10 -0.04 3.95 3.74 2ytqA12 SER 45 HB3 0.00 0.18 0.13 -0.04 3.93 4.20 2ytqA12 GLY 46 H 0.01 0.13 -0.24 -0.55 8.43 7.77 2ytqA12 GLY 46 HA2 0.01 0.07 0.16 -0.51 4.01 3.74 2ytqA12 GLY 46 HA3 0.01 0.17 0.19 -0.51 4.01 3.87