============================================================================= 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 -3.423 -5.907 2.570 -99.200 -91.000 PHE 22 1.000 -1.448 -0.420 -5.131 -99.200 -91.000 TYR 27 0.840 1.121 -3.790 -7.826 -99.200 -91.000 HIS 31 0.900 0.834 4.000 -5.474 -99.200 -91.000 HIS 35 0.900 1.395 8.347 -3.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytqA16 GLY 1 HA2 -0.00 -0.00 0.17 -0.51 4.01 3.67 2ytqA16 GLY 1 HA3 -0.00 -0.08 0.21 -0.51 4.01 3.62 2ytqA16 SER 2 H -0.00 0.11 0.08 -0.55 8.46 8.10 2ytqA16 SER 2 HA -0.00 -0.01 0.31 -0.75 4.49 4.04 2ytqA16 SER 2 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 2ytqA16 SER 2 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.85 2ytqA16 SER 3 H -0.00 -0.05 -0.42 -0.55 8.46 7.44 2ytqA16 SER 3 HA -0.01 0.14 0.70 -0.75 4.49 4.58 2ytqA16 SER 3 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.90 2ytqA16 SER 3 HB3 -0.00 -0.05 -0.05 -0.04 3.93 3.78 2ytqA16 GLY 4 H -0.01 0.13 0.17 -0.55 8.43 8.19 2ytqA16 GLY 4 HA2 -0.00 0.15 0.71 -0.51 4.01 4.36 2ytqA16 GLY 4 HA3 -0.01 0.03 0.28 -0.51 4.01 3.80 2ytqA16 SER 5 H -0.00 0.15 0.08 -0.55 8.46 8.14 2ytqA16 SER 5 HA -0.00 0.17 0.73 -0.75 4.49 4.63 2ytqA16 SER 5 HB2 -0.00 0.01 0.08 -0.04 3.95 3.99 2ytqA16 SER 5 HB3 -0.00 0.03 0.05 -0.04 3.93 3.96 2ytqA16 SER 6 H -0.01 0.41 0.02 -0.55 8.46 8.34 2ytqA16 SER 6 HA -0.01 0.11 0.73 -0.75 4.49 4.57 2ytqA16 SER 6 HB2 -0.01 -0.01 -0.31 -0.04 3.95 3.59 2ytqA16 SER 6 HB3 -0.01 0.00 -0.06 -0.04 3.93 3.83 2ytqA16 GLY 7 H -0.01 0.21 0.14 -0.55 8.43 8.24 2ytqA16 GLY 7 HA2 -0.01 0.21 0.95 -0.51 4.01 4.65 2ytqA16 GLY 7 HA3 -0.01 0.02 0.27 -0.51 4.01 3.78 2ytqA16 ALA 8 H -0.01 0.29 0.16 -0.55 8.40 8.29 2ytqA16 ALA 8 HA -0.01 0.06 0.47 -0.75 4.34 4.11 2ytqA16 ALA 8 HB3 -0.01 0.05 -0.09 -0.04 1.41 1.32 2ytqA16 GLY 9 H -0.01 0.16 0.08 -0.55 8.43 8.11 2ytqA16 GLY 9 HA2 -0.02 0.13 0.83 -0.51 4.01 4.44 2ytqA16 GLY 9 HA3 -0.02 0.03 0.37 -0.51 4.01 3.87 2ytqA16 GLU 10 H -0.02 0.18 0.09 -0.55 8.60 8.31 2ytqA16 GLU 10 HA -0.02 -0.01 0.32 -0.75 4.29 3.83 2ytqA16 GLU 10 HB2 -0.02 0.02 0.06 -0.04 2.09 2.11 2ytqA16 GLU 10 HB3 -0.02 0.04 0.08 -0.04 1.99 2.06 2ytqA16 GLU 10 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.23 2ytqA16 GLU 10 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 2ytqA16 LYS 11 H -0.01 0.03 0.15 -0.55 8.42 8.04 2ytqA16 LYS 11 HA -0.08 0.12 0.49 -0.75 4.32 4.10 2ytqA16 LYS 11 HB2 0.06 -0.03 0.17 -0.04 1.87 2.02 2ytqA16 LYS 11 HB3 0.07 -0.14 0.07 -0.04 1.79 1.75 2ytqA16 LYS 11 HG2 0.20 0.33 0.20 -0.04 1.46 2.15 2ytqA16 LYS 11 HG3 0.05 -0.01 0.14 -0.04 1.46 1.60 2ytqA16 LYS 11 HD2 0.02 -0.09 0.10 -0.04 1.69 1.68 2ytqA16 LYS 11 HD3 0.06 -0.07 0.10 -0.04 1.68 1.73 2ytqA16 LYS 11 HE2 0.03 -0.05 0.04 -0.04 2.99 2.97 2ytqA16 LYS 11 HE3 0.07 0.03 0.08 -0.04 2.99 3.14 2ytqA16 PRO 12 HA -0.15 0.12 0.37 -0.51 4.44 4.28 2ytqA16 PRO 12 HB2 -0.31 -0.00 0.04 -0.04 2.28 1.97 2ytqA16 PRO 12 HB3 -0.20 0.04 0.12 -0.04 2.02 1.94 2ytqA16 PRO 12 HG2 -1.35 -0.03 0.02 -0.04 2.03 0.63 2ytqA16 PRO 12 HG3 -0.35 0.03 0.08 -0.04 2.03 1.75 2ytqA16 PRO 12 HD2 -0.46 0.05 0.25 -0.04 3.68 3.48 2ytqA16 PRO 12 HD3 -0.21 0.21 0.22 -0.04 3.65 3.83 2ytqA16 TYR 13 H -0.31 0.00 -0.55 -0.55 8.29 6.87 2ytqA16 TYR 13 HA 0.05 0.15 0.71 -0.75 4.56 4.71 2ytqA16 TYR 13 HB2 0.09 0.12 -0.07 -0.04 3.06 3.16 2ytqA16 TYR 13 HB3 0.09 -0.07 0.05 -0.04 2.98 3.01 2ytqA16 TYR 13 HD2 0.05 0.14 -0.12 -0.04 7.15 7.17 2ytqA16 TYR 13 HE2 0.03 0.05 0.00 -0.04 6.85 6.89 2ytqA16 GLY 14 H 0.21 0.11 0.02 -0.55 8.43 8.22 2ytqA16 GLY 14 HA2 0.11 -0.07 0.41 -0.51 4.01 3.95 2ytqA16 GLY 14 HA3 0.06 0.18 0.32 -0.51 4.01 4.06 2ytqA16 CYS 15 H 0.17 0.47 0.23 -0.55 8.50 8.83 2ytqA16 CYS 15 HA 0.18 0.05 0.44 -0.75 4.58 4.50 2ytqA16 CYS 15 HB2 0.42 0.11 0.25 -0.04 2.97 3.71 2ytqA16 CYS 15 HB3 0.13 -0.07 0.43 -0.04 2.97 3.42 2ytqA16 SER 16 H 0.07 0.19 0.28 -0.55 8.46 8.46 2ytqA16 SER 16 HA 0.01 0.13 0.49 -0.75 4.49 4.37 2ytqA16 SER 16 HB2 0.01 0.02 0.21 -0.04 3.95 4.14 2ytqA16 SER 16 HB3 0.03 0.08 0.12 -0.04 3.93 4.12 2ytqA16 GLU 17 H -0.02 0.05 -0.85 -0.55 8.60 7.24 2ytqA16 GLU 17 HA -0.10 0.29 0.91 -0.75 4.29 4.63 2ytqA16 GLU 17 HB2 -0.17 0.07 -0.11 -0.04 2.09 1.83 2ytqA16 GLU 17 HB3 -0.58 -0.15 0.06 -0.04 1.99 1.27 2ytqA16 GLU 17 HG2 -1.05 -0.06 -0.05 -0.04 2.34 1.15 2ytqA16 GLU 17 HG3 -0.37 0.03 -0.21 -0.04 2.34 1.75 2ytqA16 CYS 18 H -0.08 -0.10 0.13 -0.55 8.50 7.89 2ytqA16 CYS 18 HA -0.01 0.26 0.93 -0.75 4.58 5.00 2ytqA16 CYS 18 HB2 0.13 0.06 0.03 -0.04 2.97 3.15 2ytqA16 CYS 18 HB3 0.14 -0.00 -0.00 -0.04 2.97 3.06 2ytqA16 GLY 19 H 0.05 -0.16 0.22 -0.55 8.43 7.99 2ytqA16 GLY 19 HA2 -0.01 0.11 0.24 -0.51 4.01 3.84 2ytqA16 GLY 19 HA3 -0.01 0.26 0.94 -0.51 4.01 4.69 2ytqA16 LYS 20 H -0.00 0.00 0.23 -0.55 8.42 8.10 2ytqA16 LYS 20 HA -0.26 0.24 1.00 -0.75 4.32 4.55 2ytqA16 LYS 20 HB2 -0.15 -0.02 0.01 -0.04 1.87 1.67 2ytqA16 LYS 20 HB3 -0.49 -0.06 0.13 -0.04 1.79 1.33 2ytqA16 LYS 20 HG2 -0.96 0.05 -0.09 -0.04 1.46 0.42 2ytqA16 LYS 20 HG3 -0.31 0.07 0.04 -0.04 1.46 1.22 2ytqA16 LYS 20 HD2 -0.05 0.00 -0.03 -0.04 1.69 1.57 2ytqA16 LYS 20 HD3 -0.41 -0.03 -0.03 -0.04 1.68 1.16 2ytqA16 LYS 20 HE2 -0.17 0.02 -0.02 -0.04 2.99 2.77 2ytqA16 LYS 20 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 2ytqA16 ALA 21 H -0.36 0.24 0.14 -0.55 8.40 7.88 2ytqA16 ALA 21 HA -0.14 0.02 0.84 -0.75 4.34 4.30 2ytqA16 ALA 21 HB3 -0.11 0.05 0.02 -0.04 1.41 1.32 2ytqA16 PHE 22 H 0.11 0.24 0.07 -0.55 8.34 8.21 2ytqA16 PHE 22 HA -0.17 0.17 0.90 -0.75 4.62 4.77 2ytqA16 PHE 22 HB2 -0.03 0.12 0.06 -0.04 3.15 3.25 2ytqA16 PHE 22 HB3 -0.20 -0.11 0.02 -0.04 3.06 2.73 2ytqA16 PHE 22 HD2 -0.49 -0.04 -0.06 -0.04 7.28 6.64 2ytqA16 PHE 22 HE2 -0.17 0.02 -0.04 -0.04 7.38 7.16 2ytqA16 PHE 22 HZ -0.85 0.01 -0.06 -0.04 7.32 6.38 2ytqA16 SER 23 H 0.02 0.16 0.13 -0.55 8.46 8.22 2ytqA16 SER 23 HA 0.08 0.09 0.39 -0.75 4.49 4.30 2ytqA16 SER 23 HB2 0.06 -0.07 0.12 -0.04 3.95 4.02 2ytqA16 SER 23 HB3 0.06 0.05 0.06 -0.04 3.93 4.05 2ytqA16 SER 24 H 0.12 -0.02 -0.14 -0.55 8.46 7.87 2ytqA16 SER 24 HA 0.05 0.28 0.83 -0.75 4.49 4.90 2ytqA16 SER 24 HB2 0.09 -0.04 0.04 -0.04 3.95 4.00 2ytqA16 SER 24 HB3 -0.02 -0.14 0.11 -0.04 3.93 3.84 2ytqA16 LYS 25 H -0.31 0.17 0.16 -0.55 8.42 7.89 2ytqA16 LYS 25 HA -0.74 0.18 0.58 -0.75 4.32 3.58 2ytqA16 LYS 25 HB2 -1.37 0.08 0.11 -0.04 1.87 0.65 2ytqA16 LYS 25 HB3 -0.35 -0.03 0.12 -0.04 1.79 1.49 2ytqA16 LYS 25 HG2 -0.46 -0.01 0.03 -0.04 1.46 0.98 2ytqA16 LYS 25 HG3 -0.19 0.07 -0.01 -0.04 1.46 1.30 2ytqA16 LYS 25 HD2 -0.13 0.00 -0.13 -0.04 1.69 1.40 2ytqA16 LYS 25 HD3 -0.15 -0.09 -0.33 -0.04 1.68 1.07 2ytqA16 LYS 25 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2ytqA16 LYS 25 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2ytqA16 SER 26 H -0.15 0.11 0.07 -0.55 8.46 7.93 2ytqA16 SER 26 HA -0.10 0.12 0.34 -0.75 4.49 4.09 2ytqA16 SER 26 HB2 -0.06 -0.07 0.07 -0.04 3.95 3.85 2ytqA16 SER 26 HB3 -0.09 0.09 0.01 -0.04 3.93 3.91 2ytqA16 TYR 27 H 0.00 0.02 -0.38 -0.55 8.29 7.38 2ytqA16 TYR 27 HA -0.19 0.08 0.29 -0.75 4.56 3.99 2ytqA16 TYR 27 HB2 -0.06 -0.07 0.01 -0.04 3.06 2.90 2ytqA16 TYR 27 HB3 -0.17 0.05 -0.06 -0.04 2.98 2.76 2ytqA16 TYR 27 HD2 -0.28 -0.03 -0.11 -0.04 7.15 6.69 2ytqA16 TYR 27 HE2 0.09 0.03 -0.03 -0.04 6.85 6.90 2ytqA16 LEU 28 H -0.19 0.22 -0.31 -0.55 8.37 7.55 2ytqA16 LEU 28 HA -1.23 0.00 0.33 -0.75 4.35 2.70 2ytqA16 LEU 28 HB2 0.18 -0.03 0.13 -0.04 1.64 1.88 2ytqA16 LEU 28 HB3 -0.08 0.25 0.19 -0.04 1.64 1.97 2ytqA16 LEU 28 HG 0.06 0.05 -0.30 -0.04 1.64 1.42 2ytqA16 LEU 28 HD13 0.32 -0.05 0.08 -0.04 0.93 1.24 2ytqA16 LEU 28 HD23 0.16 -0.04 -0.01 -0.04 0.89 0.95 2ytqA16 ILE 29 H -0.13 0.42 -0.27 -0.55 8.25 7.73 2ytqA16 ILE 29 HA -0.02 0.02 0.40 -0.75 4.18 3.82 2ytqA16 ILE 29 HB -0.08 0.14 0.19 -0.04 1.89 2.10 2ytqA16 ILE 29 HG12 -0.03 0.00 0.00 -0.04 1.49 1.42 2ytqA16 ILE 29 HG13 -0.08 0.10 0.02 -0.04 1.21 1.20 2ytqA16 ILE 29 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2ytqA16 ILE 29 HD13 -0.06 -0.03 -0.04 -0.04 0.88 0.72 2ytqA16 ILE 30 H -0.13 0.47 0.00 -0.55 8.25 8.04 2ytqA16 ILE 30 HA -0.08 0.01 0.34 -0.75 4.18 3.70 2ytqA16 ILE 30 HB -0.20 0.11 0.09 -0.04 1.89 1.85 2ytqA16 ILE 30 HG12 -0.13 -0.01 0.03 -0.04 1.49 1.34 2ytqA16 ILE 30 HG13 -0.14 0.05 0.07 -0.04 1.21 1.16 2ytqA16 ILE 30 HG23 -0.12 -0.01 -0.01 -0.04 0.93 0.75 2ytqA16 ILE 30 HD13 -0.28 -0.04 -0.10 -0.04 0.88 0.41 2ytqA16 HIS 31 H -0.08 0.34 -0.67 -0.55 8.41 7.45 2ytqA16 HIS 31 HA -0.02 0.06 0.57 -0.75 4.63 4.48 2ytqA16 HIS 31 HB2 -0.08 -0.04 0.04 -0.04 3.26 3.14 2ytqA16 HIS 31 HB3 -0.18 0.22 0.21 -0.04 3.20 3.41 2ytqA16 HIS 31 HD2 0.37 -0.01 -0.05 -0.04 6.97 7.23 2ytqA16 HIS 31 HE1 0.11 0.02 -0.01 -0.04 7.75 7.83 2ytqA16 MET 32 H 0.07 0.58 0.18 -0.55 8.47 8.75 2ytqA16 MET 32 HA 0.09 -0.09 0.44 -0.75 4.52 4.21 2ytqA16 MET 32 HB2 0.04 0.11 0.16 -0.04 2.15 2.42 2ytqA16 MET 32 HB3 0.08 0.07 0.08 -0.04 2.03 2.21 2ytqA16 MET 32 HG2 0.18 0.14 0.09 -0.04 2.63 3.00 2ytqA16 MET 32 HG3 0.11 -0.02 0.02 -0.04 2.56 2.63 2ytqA16 MET 32 HE3 0.08 0.02 -0.01 -0.04 2.10 2.14 2ytqA16 ARG 33 H -0.06 0.30 -0.75 -0.55 8.46 7.39 2ytqA16 ARG 33 HA -0.04 -0.00 0.23 -0.75 4.34 3.77 2ytqA16 ARG 33 HB2 -0.08 0.22 0.05 -0.04 1.90 2.04 2ytqA16 ARG 33 HB3 -0.06 -0.06 -0.03 -0.04 1.80 1.61 2ytqA16 ARG 33 HG2 -0.04 -0.06 -0.02 -0.04 1.67 1.52 2ytqA16 ARG 33 HG3 -0.06 0.03 0.03 -0.04 1.67 1.63 2ytqA16 ARG 33 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.10 2ytqA16 ARG 33 HD3 -0.06 -0.09 0.01 -0.04 3.22 3.04 2ytqA16 THR 34 H -0.20 0.35 -0.43 -0.55 8.28 7.45 2ytqA16 THR 34 HA -0.08 0.09 0.62 -0.75 4.39 4.26 2ytqA16 THR 34 HB -0.18 0.00 0.08 -0.04 4.32 4.18 2ytqA16 THR 34 HG23 -0.55 0.08 0.00 -0.04 1.22 0.72 2ytqA16 HIS 35 H -0.23 0.10 -0.06 -0.55 8.41 7.68 2ytqA16 HIS 35 HA -0.03 -0.07 0.45 -0.75 4.63 4.23 2ytqA16 HIS 35 HB2 -0.02 0.02 0.28 -0.04 3.26 3.50 2ytqA16 HIS 35 HB3 0.01 -0.00 0.09 -0.04 3.20 3.26 2ytqA16 HIS 35 HD2 0.16 -0.04 -0.01 -0.04 6.97 7.04 2ytqA16 HIS 35 HE1 0.05 0.04 -0.04 -0.04 7.75 7.76 2ytqA16 SER 36 H 0.06 0.25 0.44 -0.55 8.46 8.66 2ytqA16 SER 36 HA 0.03 0.21 0.72 -0.75 4.49 4.70 2ytqA16 SER 36 HB2 0.01 -0.03 -0.02 -0.04 3.95 3.87 2ytqA16 SER 36 HB3 0.01 0.11 -0.01 -0.04 3.93 4.00 2ytqA16 GLY 37 H 0.05 -0.01 0.11 -0.55 8.43 8.04 2ytqA16 GLY 37 HA2 0.03 -0.00 0.39 -0.51 4.01 3.92 2ytqA16 GLY 37 HA3 0.02 0.11 0.33 -0.51 4.01 3.96 2ytqA16 GLU 38 H 0.02 0.06 0.04 -0.55 8.60 8.17 2ytqA16 GLU 38 HA 0.01 0.21 0.52 -0.75 4.29 4.27 2ytqA16 GLU 38 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 2ytqA16 GLU 38 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 2ytqA16 GLU 38 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2ytqA16 GLU 38 HG3 0.01 0.04 -0.25 -0.04 2.34 2.10 2ytqA16 LYS 39 H 0.01 0.05 -0.28 -0.55 8.42 7.65 2ytqA16 LYS 39 HA 0.01 0.25 0.82 -0.75 4.32 4.64 2ytqA16 LYS 39 HB2 0.01 0.02 -0.15 -0.04 1.87 1.70 2ytqA16 LYS 39 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 2ytqA16 LYS 39 HG2 0.01 0.00 0.00 -0.04 1.46 1.43 2ytqA16 LYS 39 HG3 0.01 -0.14 0.00 -0.04 1.46 1.28 2ytqA16 LYS 39 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 2ytqA16 LYS 39 HD3 0.01 0.14 0.17 -0.04 1.68 1.95 2ytqA16 LYS 39 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2ytqA16 LYS 39 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 2ytqA16 PRO 40 HA 0.00 0.12 0.36 -0.51 4.44 4.41 2ytqA16 PRO 40 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 2ytqA16 PRO 40 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2ytqA16 PRO 40 HG2 0.00 0.01 -0.01 -0.04 2.03 1.99 2ytqA16 PRO 40 HG3 0.00 0.05 0.06 -0.04 2.03 2.09 2ytqA16 PRO 40 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 2ytqA16 PRO 40 HD3 0.00 0.20 0.12 -0.04 3.65 3.93 2ytqA16 SER 41 H 0.01 -0.06 -0.85 -0.55 8.46 7.01 2ytqA16 SER 41 HA 0.00 0.06 0.56 -0.75 4.49 4.36 2ytqA16 SER 41 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 2ytqA16 SER 41 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 2ytqA16 GLY 42 H 0.00 0.16 0.23 -0.55 8.43 8.28 2ytqA16 GLY 42 HA2 0.01 0.26 0.92 -0.51 4.01 4.69 2ytqA16 GLY 42 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 2ytqA16 PRO 43 HA 0.01 0.14 0.41 -0.51 4.44 4.49 2ytqA16 PRO 43 HB2 0.01 -0.03 0.06 -0.04 2.28 2.27 2ytqA16 PRO 43 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 2ytqA16 PRO 43 HG2 0.01 -0.09 0.06 -0.04 2.03 1.96 2ytqA16 PRO 43 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 2ytqA16 PRO 43 HD2 0.00 0.12 0.26 -0.04 3.68 4.02 2ytqA16 PRO 43 HD3 0.01 0.20 0.21 -0.04 3.65 4.02 2ytqA16 SER 44 H 0.00 0.00 -0.64 -0.55 8.46 7.28 2ytqA16 SER 44 HA 0.00 0.02 0.22 -0.75 4.49 3.98 2ytqA16 SER 44 HB2 0.00 -0.00 -0.29 -0.04 3.95 3.62 2ytqA16 SER 44 HB3 0.00 0.26 0.29 -0.04 3.93 4.44 2ytqA16 SER 45 H 0.00 0.02 -0.11 -0.55 8.46 7.83 2ytqA16 SER 45 HA 0.00 0.03 0.24 -0.75 4.49 4.00 2ytqA16 SER 45 HB2 -0.00 -0.05 -0.11 -0.04 3.95 3.75 2ytqA16 SER 45 HB3 -0.00 0.13 0.03 -0.04 3.93 4.05 2ytqA16 GLY 46 H 0.00 0.03 -0.69 -0.55 8.43 7.23 2ytqA16 GLY 46 HA2 0.00 0.01 0.11 -0.51 4.01 3.62 2ytqA16 GLY 46 HA3 0.00 0.08 0.26 -0.51 4.01 3.84