============================================================================= 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 -3.288 -6.464 2.001 -99.200 -91.000 PHE 22 1.000 -1.401 -0.653 -5.056 -99.200 -91.000 TYR 27 0.840 1.335 -6.292 -7.341 -99.200 -91.000 HIS 31 0.900 0.692 4.096 -4.869 -99.200 -91.000 HIS 35 0.900 1.290 8.780 -2.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytqA4 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.65 2ytqA4 GLY 1 HA3 -0.00 -0.03 0.18 -0.51 4.01 3.65 2ytqA4 SER 2 H -0.00 0.12 0.11 -0.55 8.46 8.14 2ytqA4 SER 2 HA -0.00 0.20 0.92 -0.75 4.49 4.85 2ytqA4 SER 2 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 2ytqA4 SER 2 HB3 -0.00 0.04 0.09 -0.04 3.93 4.01 2ytqA4 SER 3 H -0.00 0.13 0.15 -0.55 8.46 8.19 2ytqA4 SER 3 HA -0.00 0.13 0.67 -0.75 4.49 4.53 2ytqA4 SER 3 HB2 -0.00 0.00 0.07 -0.04 3.95 3.97 2ytqA4 SER 3 HB3 -0.00 0.01 0.03 -0.04 3.93 3.92 2ytqA4 GLY 4 H -0.00 0.19 0.03 -0.55 8.43 8.10 2ytqA4 GLY 4 HA2 -0.00 0.02 0.31 -0.51 4.01 3.83 2ytqA4 GLY 4 HA3 -0.00 0.15 0.53 -0.51 4.01 4.18 2ytqA4 SER 5 H -0.00 0.17 0.02 -0.55 8.46 8.09 2ytqA4 SER 5 HA -0.00 -0.02 0.40 -0.75 4.49 4.11 2ytqA4 SER 5 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.08 2ytqA4 SER 5 HB3 -0.00 0.07 0.08 -0.04 3.93 4.04 2ytqA4 SER 6 H -0.00 0.04 0.33 -0.55 8.46 8.28 2ytqA4 SER 6 HA -0.00 0.05 0.38 -0.75 4.49 4.16 2ytqA4 SER 6 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.98 2ytqA4 SER 6 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.94 2ytqA4 GLY 7 H -0.00 0.08 0.14 -0.55 8.43 8.10 2ytqA4 GLY 7 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.80 2ytqA4 GLY 7 HA3 -0.00 0.25 0.78 -0.51 4.01 4.52 2ytqA4 ALA 8 H -0.00 0.21 0.10 -0.55 8.40 8.16 2ytqA4 ALA 8 HA -0.01 0.15 0.90 -0.75 4.34 4.63 2ytqA4 ALA 8 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 2ytqA4 GLY 9 H -0.01 0.17 0.01 -0.55 8.43 8.05 2ytqA4 GLY 9 HA2 -0.00 0.11 0.48 -0.51 4.01 4.08 2ytqA4 GLY 9 HA3 -0.01 0.05 0.37 -0.51 4.01 3.91 2ytqA4 GLU 10 H -0.01 0.14 0.14 -0.55 8.60 8.33 2ytqA4 GLU 10 HA -0.01 0.24 0.90 -0.75 4.29 4.66 2ytqA4 GLU 10 HB2 -0.01 0.07 0.10 -0.04 2.09 2.20 2ytqA4 GLU 10 HB3 -0.01 0.03 -0.08 -0.04 1.99 1.89 2ytqA4 GLU 10 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 2ytqA4 GLU 10 HG3 -0.01 -0.15 0.04 -0.04 2.34 2.18 2ytqA4 LYS 11 H -0.01 0.25 0.18 -0.55 8.42 8.28 2ytqA4 LYS 11 HA -0.04 0.17 0.89 -0.75 4.32 4.59 2ytqA4 LYS 11 HB2 0.05 -0.04 0.11 -0.04 1.87 1.95 2ytqA4 LYS 11 HB3 0.03 -0.00 -0.13 -0.04 1.79 1.64 2ytqA4 LYS 11 HG2 0.03 0.20 -0.05 -0.04 1.46 1.60 2ytqA4 LYS 11 HG3 0.09 -0.03 -0.03 -0.04 1.46 1.45 2ytqA4 LYS 11 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.58 2ytqA4 LYS 11 HD3 0.01 -0.14 -0.02 -0.04 1.68 1.49 2ytqA4 LYS 11 HE2 0.02 0.04 0.05 -0.04 2.99 3.06 2ytqA4 LYS 11 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2ytqA4 PRO 12 HA -0.14 0.09 0.45 -0.51 4.44 4.34 2ytqA4 PRO 12 HB2 -0.53 0.01 -0.02 -0.04 2.28 1.70 2ytqA4 PRO 12 HB3 -0.24 0.03 0.10 -0.04 2.02 1.86 2ytqA4 PRO 12 HG2 -1.42 -0.05 0.12 -0.04 2.03 0.64 2ytqA4 PRO 12 HG3 -0.41 0.05 0.10 -0.04 2.03 1.72 2ytqA4 PRO 12 HD2 -0.16 0.13 0.26 -0.04 3.68 3.88 2ytqA4 PRO 12 HD3 -0.14 0.16 0.19 -0.04 3.65 3.81 2ytqA4 TYR 13 H -0.38 0.06 -0.05 -0.55 8.29 7.37 2ytqA4 TYR 13 HA 0.05 0.14 0.58 -0.75 4.56 4.57 2ytqA4 TYR 13 HB2 0.11 0.08 -0.08 -0.04 3.06 3.12 2ytqA4 TYR 13 HB3 0.08 -0.08 0.09 -0.04 2.98 3.03 2ytqA4 TYR 13 HD2 0.05 0.13 -0.10 -0.04 7.15 7.19 2ytqA4 TYR 13 HE2 0.03 0.07 0.00 -0.04 6.85 6.91 2ytqA4 GLY 14 H 0.23 0.06 0.08 -0.55 8.43 8.26 2ytqA4 GLY 14 HA2 0.20 -0.03 0.45 -0.51 4.01 4.11 2ytqA4 GLY 14 HA3 0.10 0.24 0.63 -0.51 4.01 4.47 2ytqA4 CYS 15 H 0.15 0.70 0.26 -0.55 8.50 9.06 2ytqA4 CYS 15 HA 0.13 0.14 0.69 -0.75 4.58 4.79 2ytqA4 CYS 15 HB2 0.30 0.11 0.16 -0.04 2.97 3.49 2ytqA4 CYS 15 HB3 0.12 -0.06 0.28 -0.04 2.97 3.26 2ytqA4 SER 16 H 0.04 0.07 0.24 -0.55 8.46 8.27 2ytqA4 SER 16 HA 0.02 0.28 0.87 -0.75 4.49 4.89 2ytqA4 SER 16 HB2 -0.00 0.07 -0.01 -0.04 3.95 3.97 2ytqA4 SER 16 HB3 0.02 0.09 -0.04 -0.04 3.93 3.95 2ytqA4 GLU 17 H -0.09 -0.02 0.17 -0.55 8.60 8.11 2ytqA4 GLU 17 HA -0.16 0.11 0.35 -0.75 4.29 3.84 2ytqA4 GLU 17 HB2 -1.24 -0.12 0.11 -0.04 2.09 0.80 2ytqA4 GLU 17 HB3 -0.92 0.08 0.02 -0.04 1.99 1.13 2ytqA4 GLU 17 HG2 -0.18 -0.10 0.15 -0.04 2.34 2.17 2ytqA4 GLU 17 HG3 -0.35 0.07 0.08 -0.04 2.34 2.11 2ytqA4 CYS 18 H 0.03 -0.25 -0.41 -0.55 8.50 7.32 2ytqA4 CYS 18 HA 0.07 0.27 0.89 -0.75 4.58 5.05 2ytqA4 CYS 18 HB2 0.17 0.06 -0.04 -0.04 2.97 3.12 2ytqA4 CYS 18 HB3 0.39 -0.00 -0.14 -0.04 2.97 3.17 2ytqA4 GLY 19 H 0.10 -0.31 -0.29 -0.55 8.43 7.38 2ytqA4 GLY 19 HA2 0.02 0.31 0.28 -0.51 4.01 4.11 2ytqA4 GLY 19 HA3 0.01 0.23 0.83 -0.51 4.01 4.58 2ytqA4 LYS 20 H 0.01 0.03 0.11 -0.55 8.42 8.01 2ytqA4 LYS 20 HA -0.19 0.24 0.95 -0.75 4.32 4.57 2ytqA4 LYS 20 HB2 -0.16 -0.02 -0.14 -0.04 1.87 1.50 2ytqA4 LYS 20 HB3 -0.44 -0.08 0.07 -0.04 1.79 1.30 2ytqA4 LYS 20 HG2 -0.79 0.10 -0.07 -0.04 1.46 0.66 2ytqA4 LYS 20 HG3 -0.26 0.07 0.02 -0.04 1.46 1.26 2ytqA4 LYS 20 HD2 -0.02 0.02 -0.05 -0.04 1.69 1.60 2ytqA4 LYS 20 HD3 -0.38 -0.06 -0.05 -0.04 1.68 1.15 2ytqA4 LYS 20 HE2 0.14 -0.02 -0.03 -0.04 2.99 3.04 2ytqA4 LYS 20 HE3 -0.42 0.03 -0.04 -0.04 2.99 2.52 2ytqA4 ALA 21 H -0.27 0.22 0.13 -0.55 8.40 7.94 2ytqA4 ALA 21 HA 0.02 0.05 0.81 -0.75 4.34 4.46 2ytqA4 ALA 21 HB3 -0.05 0.05 0.03 -0.04 1.41 1.39 2ytqA4 PHE 22 H 0.23 0.23 0.06 -0.55 8.34 8.30 2ytqA4 PHE 22 HA -0.06 0.20 0.78 -0.75 4.62 4.80 2ytqA4 PHE 22 HB2 0.04 0.11 -0.09 -0.04 3.15 3.17 2ytqA4 PHE 22 HB3 0.02 -0.17 0.03 -0.04 3.06 2.90 2ytqA4 PHE 22 HD2 -0.06 -0.07 -0.14 -0.04 7.28 6.97 2ytqA4 PHE 22 HE2 -0.13 0.01 -0.06 -0.04 7.38 7.17 2ytqA4 PHE 22 HZ -0.45 -0.02 -0.06 -0.04 7.32 6.75 2ytqA4 SER 23 H 0.10 0.11 0.13 -0.55 8.46 8.25 2ytqA4 SER 23 HA 0.11 0.16 0.50 -0.75 4.49 4.50 2ytqA4 SER 23 HB2 0.08 -0.07 0.16 -0.04 3.95 4.07 2ytqA4 SER 23 HB3 0.10 0.03 -0.00 -0.04 3.93 4.01 2ytqA4 SER 24 H 0.25 -0.02 0.00 -0.55 8.46 8.15 2ytqA4 SER 24 HA -0.05 0.34 0.88 -0.75 4.49 4.91 2ytqA4 SER 24 HB2 -0.07 0.01 0.18 -0.04 3.95 4.02 2ytqA4 SER 24 HB3 0.10 0.10 0.01 -0.04 3.93 4.10 2ytqA4 LYS 25 H -0.45 0.19 0.17 -0.55 8.42 7.78 2ytqA4 LYS 25 HA -0.77 0.19 0.65 -0.75 4.32 3.65 2ytqA4 LYS 25 HB2 -0.88 0.07 0.11 -0.04 1.87 1.14 2ytqA4 LYS 25 HB3 -0.27 0.01 0.10 -0.04 1.79 1.60 2ytqA4 LYS 25 HG2 -0.10 -0.01 0.07 -0.04 1.46 1.38 2ytqA4 LYS 25 HG3 0.11 0.08 0.01 -0.04 1.46 1.62 2ytqA4 LYS 25 HD2 -0.13 -0.08 -0.41 -0.04 1.69 1.04 2ytqA4 LYS 25 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.60 2ytqA4 LYS 25 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.93 2ytqA4 LYS 25 HE3 0.03 0.05 -0.02 -0.04 2.99 3.01 2ytqA4 SER 26 H -0.23 0.12 0.09 -0.55 8.46 7.89 2ytqA4 SER 26 HA -0.16 0.13 0.39 -0.75 4.49 4.10 2ytqA4 SER 26 HB2 -0.27 0.09 -0.03 -0.04 3.95 3.70 2ytqA4 SER 26 HB3 -0.17 0.09 0.12 -0.04 3.93 3.93 2ytqA4 TYR 27 H -0.16 0.01 -0.55 -0.55 8.29 7.05 2ytqA4 TYR 27 HA -0.20 0.13 0.37 -0.75 4.56 4.11 2ytqA4 TYR 27 HB2 -0.07 -0.06 -0.04 -0.04 3.06 2.85 2ytqA4 TYR 27 HB3 -0.07 0.09 -0.06 -0.04 2.98 2.89 2ytqA4 TYR 27 HD2 0.01 -0.08 0.03 -0.04 7.15 7.07 2ytqA4 TYR 27 HE2 0.02 0.05 -0.00 -0.04 6.85 6.87 2ytqA4 LEU 28 H -0.28 0.27 -0.46 -0.55 8.37 7.35 2ytqA4 LEU 28 HA -1.03 0.09 0.49 -0.75 4.35 3.15 2ytqA4 LEU 28 HB2 -0.03 -0.03 0.09 -0.04 1.64 1.63 2ytqA4 LEU 28 HB3 -0.12 0.20 0.20 -0.04 1.64 1.87 2ytqA4 LEU 28 HG 0.02 0.03 -0.23 -0.04 1.64 1.42 2ytqA4 LEU 28 HD13 0.19 -0.05 -0.05 -0.04 0.93 0.98 2ytqA4 LEU 28 HD23 0.14 0.03 0.00 -0.04 0.89 1.02 2ytqA4 ILE 29 H -0.17 0.35 -0.10 -0.55 8.25 7.78 2ytqA4 ILE 29 HA -0.04 0.08 0.42 -0.75 4.18 3.89 2ytqA4 ILE 29 HB -0.10 0.07 0.15 -0.04 1.89 1.97 2ytqA4 ILE 29 HG12 -0.04 0.03 0.00 -0.04 1.49 1.45 2ytqA4 ILE 29 HG13 -0.09 0.07 0.03 -0.04 1.21 1.18 2ytqA4 ILE 29 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.78 2ytqA4 ILE 29 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.71 2ytqA4 ILE 30 H -0.13 0.42 -0.12 -0.55 8.25 7.87 2ytqA4 ILE 30 HA -0.05 0.07 0.36 -0.75 4.18 3.81 2ytqA4 ILE 30 HB -0.03 0.06 0.04 -0.04 1.89 1.92 2ytqA4 ILE 30 HG12 -0.07 -0.01 0.03 -0.04 1.49 1.41 2ytqA4 ILE 30 HG13 -0.11 0.12 0.14 -0.04 1.21 1.32 2ytqA4 ILE 30 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.86 2ytqA4 ILE 30 HD13 -0.12 -0.04 -0.06 -0.04 0.88 0.62 2ytqA4 HIS 31 H -0.09 0.21 -0.55 -0.55 8.41 7.43 2ytqA4 HIS 31 HA 0.00 0.06 0.46 -0.75 4.63 4.39 2ytqA4 HIS 31 HB2 0.02 0.03 0.09 -0.04 3.26 3.37 2ytqA4 HIS 31 HB3 -0.17 0.15 0.16 -0.04 3.20 3.29 2ytqA4 HIS 31 HD2 0.26 0.00 -0.13 -0.04 6.97 7.06 2ytqA4 HIS 31 HE1 0.08 0.04 -0.05 -0.04 7.75 7.77 2ytqA4 MET 32 H 0.05 0.45 -0.11 -0.55 8.47 8.31 2ytqA4 MET 32 HA 0.11 -0.09 0.38 -0.75 4.52 4.17 2ytqA4 MET 32 HB2 0.02 0.19 0.20 -0.04 2.15 2.53 2ytqA4 MET 32 HB3 0.04 0.04 0.00 -0.04 2.03 2.08 2ytqA4 MET 32 HG2 0.17 -0.06 0.10 -0.04 2.63 2.80 2ytqA4 MET 32 HG3 0.07 -0.04 0.03 -0.04 2.56 2.58 2ytqA4 MET 32 HE3 0.19 -0.04 0.09 -0.04 2.10 2.30 2ytqA4 ARG 33 H -0.05 0.24 -0.78 -0.55 8.46 7.32 2ytqA4 ARG 33 HA -0.03 0.04 0.33 -0.75 4.34 3.93 2ytqA4 ARG 33 HB2 -0.06 0.21 0.13 -0.04 1.90 2.14 2ytqA4 ARG 33 HB3 -0.04 -0.04 0.01 -0.04 1.80 1.69 2ytqA4 ARG 33 HG2 -0.03 -0.02 0.05 -0.04 1.67 1.64 2ytqA4 ARG 33 HG3 -0.04 0.03 0.11 -0.04 1.67 1.73 2ytqA4 ARG 33 HD2 -0.03 -0.09 0.03 -0.04 3.22 3.09 2ytqA4 ARG 33 HD3 -0.03 0.01 0.07 -0.04 3.22 3.24 2ytqA4 THR 34 H -0.20 0.45 -0.28 -0.55 8.28 7.70 2ytqA4 THR 34 HA -0.12 0.04 0.43 -0.75 4.39 3.99 2ytqA4 THR 34 HB -0.27 -0.05 0.00 -0.04 4.32 3.95 2ytqA4 THR 34 HG23 -0.16 -0.02 0.04 -0.04 1.22 1.05 2ytqA4 HIS 35 H -0.26 0.17 -0.12 -0.55 8.41 7.65 2ytqA4 HIS 35 HA -0.03 -0.00 0.45 -0.75 4.63 4.30 2ytqA4 HIS 35 HB2 -0.02 0.06 0.23 -0.04 3.26 3.49 2ytqA4 HIS 35 HB3 0.01 -0.01 0.09 -0.04 3.20 3.25 2ytqA4 HIS 35 HD2 0.12 -0.02 -0.01 -0.04 6.97 7.01 2ytqA4 HIS 35 HE1 0.06 0.09 -0.16 -0.04 7.75 7.69 2ytqA4 SER 36 H 0.04 0.30 0.36 -0.55 8.46 8.61 2ytqA4 SER 36 HA 0.02 0.01 0.36 -0.75 4.49 4.12 2ytqA4 SER 36 HB2 0.04 -0.08 -0.05 -0.04 3.95 3.82 2ytqA4 SER 36 HB3 0.03 0.08 0.14 -0.04 3.93 4.15 2ytqA4 GLY 37 H -0.01 0.27 -0.61 -0.55 8.43 7.54 2ytqA4 GLY 37 HA2 0.00 0.07 0.58 -0.51 4.01 4.15 2ytqA4 GLY 37 HA3 -0.01 0.00 0.35 -0.51 4.01 3.84 2ytqA4 GLU 38 H 0.00 0.40 -0.56 -0.55 8.60 7.90 2ytqA4 GLU 38 HA -0.01 0.05 0.52 -0.75 4.29 4.10 2ytqA4 GLU 38 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 2ytqA4 GLU 38 HB3 -0.01 0.15 -0.17 -0.04 1.99 1.92 2ytqA4 GLU 38 HG2 -0.00 -0.07 -0.19 -0.04 2.34 2.03 2ytqA4 GLU 38 HG3 -0.00 -0.01 -0.28 -0.04 2.34 2.01 2ytqA4 LYS 39 H -0.00 0.16 0.14 -0.55 8.42 8.17 2ytqA4 LYS 39 HA 0.00 0.26 0.95 -0.75 4.32 4.78 2ytqA4 LYS 39 HB2 -0.00 -0.05 0.05 -0.04 1.87 1.83 2ytqA4 LYS 39 HB3 -0.00 0.04 -0.10 -0.04 1.79 1.69 2ytqA4 LYS 39 HG2 0.00 0.03 0.01 -0.04 1.46 1.46 2ytqA4 LYS 39 HG3 0.00 0.03 -0.26 -0.04 1.46 1.19 2ytqA4 LYS 39 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2ytqA4 LYS 39 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 2ytqA4 LYS 39 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 2ytqA4 LYS 39 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2ytqA4 PRO 40 HA -0.00 0.08 0.40 -0.51 4.44 4.41 2ytqA4 PRO 40 HB2 0.00 0.04 0.18 -0.04 2.28 2.46 2ytqA4 PRO 40 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2ytqA4 PRO 40 HG2 0.00 0.02 0.16 -0.04 2.03 2.17 2ytqA4 PRO 40 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 2ytqA4 PRO 40 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 2ytqA4 PRO 40 HD3 0.00 0.18 0.19 -0.04 3.65 3.99 2ytqA4 SER 41 H -0.00 0.36 0.27 -0.55 8.46 8.55 2ytqA4 SER 41 HA -0.00 0.15 0.95 -0.75 4.49 4.83 2ytqA4 SER 41 HB2 -0.00 0.00 -0.07 -0.04 3.95 3.84 2ytqA4 SER 41 HB3 -0.00 -0.01 0.22 -0.04 3.93 4.10 2ytqA4 GLY 42 H -0.00 0.28 0.05 -0.55 8.43 8.21 2ytqA4 GLY 42 HA2 -0.00 0.04 0.31 -0.51 4.01 3.85 2ytqA4 GLY 42 HA3 -0.00 0.15 0.72 -0.51 4.01 4.37 2ytqA4 PRO 43 HA -0.00 0.10 0.38 -0.51 4.44 4.41 2ytqA4 PRO 43 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 2ytqA4 PRO 43 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2ytqA4 PRO 43 HG2 -0.00 0.04 0.00 -0.04 2.03 2.04 2ytqA4 PRO 43 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2ytqA4 PRO 43 HD2 -0.00 0.14 0.22 -0.04 3.68 4.00 2ytqA4 PRO 43 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 2ytqA4 SER 44 H -0.00 0.01 -0.70 -0.55 8.46 7.23 2ytqA4 SER 44 HA -0.00 0.09 0.56 -0.75 4.49 4.38 2ytqA4 SER 44 HB2 -0.00 0.03 -0.07 -0.04 3.95 3.86 2ytqA4 SER 44 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.87 2ytqA4 SER 45 H -0.00 0.24 0.20 -0.55 8.46 8.36 2ytqA4 SER 45 HA 0.00 0.15 0.87 -0.75 4.49 4.75 2ytqA4 SER 45 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 2ytqA4 SER 45 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.84 2ytqA4 GLY 46 H 0.00 0.14 0.04 -0.55 8.43 8.06 2ytqA4 GLY 46 HA2 0.00 0.09 0.21 -0.51 4.01 3.80 2ytqA4 GLY 46 HA3 0.00 0.11 0.19 -0.51 4.01 3.81