============================================================================= 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 -3.761 -5.345 3.270 -99.200 -91.000 PHE 22 1.000 -1.389 -0.590 -5.515 -99.200 -91.000 TYR 27 0.840 0.805 -6.484 -7.310 -99.200 -91.000 HIS 31 0.900 1.023 4.111 -5.366 -99.200 -91.000 HIS 35 0.900 1.824 8.612 -2.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytqA11 GLY 1 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.63 2ytqA11 GLY 1 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.67 2ytqA11 SER 2 H -0.00 0.21 0.13 -0.55 8.46 8.26 2ytqA11 SER 2 HA -0.00 0.14 0.84 -0.75 4.49 4.71 2ytqA11 SER 2 HB2 -0.00 -0.02 0.06 -0.04 3.95 3.95 2ytqA11 SER 2 HB3 -0.00 0.07 -0.17 -0.04 3.93 3.79 2ytqA11 SER 3 H -0.00 0.20 0.18 -0.55 8.46 8.30 2ytqA11 SER 3 HA -0.00 0.22 0.93 -0.75 4.49 4.89 2ytqA11 SER 3 HB2 -0.00 0.02 0.02 -0.04 3.95 3.94 2ytqA11 SER 3 HB3 -0.00 0.05 -0.12 -0.04 3.93 3.82 2ytqA11 GLY 4 H -0.00 0.22 0.05 -0.55 8.43 8.15 2ytqA11 GLY 4 HA2 -0.00 0.17 0.85 -0.51 4.01 4.52 2ytqA11 GLY 4 HA3 -0.00 0.07 0.34 -0.51 4.01 3.91 2ytqA11 SER 5 H -0.00 0.15 -0.09 -0.55 8.46 7.97 2ytqA11 SER 5 HA -0.01 0.28 0.91 -0.75 4.49 4.92 2ytqA11 SER 5 HB2 -0.01 0.01 -0.00 -0.04 3.95 3.91 2ytqA11 SER 5 HB3 -0.01 0.04 -0.08 -0.04 3.93 3.85 2ytqA11 SER 6 H -0.00 0.06 0.10 -0.55 8.46 8.06 2ytqA11 SER 6 HA -0.00 0.04 0.25 -0.75 4.49 4.02 2ytqA11 SER 6 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 2ytqA11 SER 6 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.85 2ytqA11 GLY 7 H -0.01 -0.06 -0.52 -0.55 8.43 7.30 2ytqA11 GLY 7 HA2 -0.01 0.11 0.30 -0.51 4.01 3.90 2ytqA11 GLY 7 HA3 -0.01 -0.03 0.25 -0.51 4.01 3.71 2ytqA11 ALA 8 H -0.01 0.07 -0.22 -0.55 8.40 7.69 2ytqA11 ALA 8 HA 0.00 0.16 0.95 -0.75 4.34 4.69 2ytqA11 ALA 8 HB3 -0.00 0.01 -0.04 -0.04 1.41 1.34 2ytqA11 GLY 9 H 0.01 0.16 0.07 -0.55 8.43 8.13 2ytqA11 GLY 9 HA2 0.00 0.15 0.60 -0.51 4.01 4.25 2ytqA11 GLY 9 HA3 0.01 0.02 0.34 -0.51 4.01 3.87 2ytqA11 GLU 10 H 0.02 0.11 0.05 -0.55 8.60 8.24 2ytqA11 GLU 10 HA 0.01 0.25 0.79 -0.75 4.29 4.59 2ytqA11 GLU 10 HB2 0.03 0.01 0.20 -0.04 2.09 2.29 2ytqA11 GLU 10 HB3 0.02 0.03 -0.08 -0.04 1.99 1.93 2ytqA11 GLU 10 HG2 0.03 -0.06 0.03 -0.04 2.34 2.31 2ytqA11 GLU 10 HG3 0.06 0.04 0.06 -0.04 2.34 2.45 2ytqA11 LYS 11 H 0.02 0.11 -0.28 -0.55 8.42 7.73 2ytqA11 LYS 11 HA 0.16 0.26 1.00 -0.75 4.32 4.97 2ytqA11 LYS 11 HB2 0.05 -0.10 0.14 -0.04 1.87 1.92 2ytqA11 LYS 11 HB3 0.12 0.10 0.15 -0.04 1.79 2.11 2ytqA11 LYS 11 HG2 0.09 0.03 -0.05 -0.04 1.46 1.49 2ytqA11 LYS 11 HG3 0.16 0.26 0.16 -0.04 1.46 1.99 2ytqA11 LYS 11 HD2 0.07 0.04 -0.04 -0.04 1.69 1.71 2ytqA11 LYS 11 HD3 0.06 -0.31 -0.40 -0.04 1.68 0.98 2ytqA11 LYS 11 HE2 0.03 0.06 0.02 -0.04 2.99 3.05 2ytqA11 LYS 11 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2ytqA11 PRO 12 HA -0.11 0.10 0.34 -0.51 4.44 4.26 2ytqA11 PRO 12 HB2 -0.38 0.01 0.04 -0.04 2.28 1.91 2ytqA11 PRO 12 HB3 -0.17 0.03 0.05 -0.04 2.02 1.88 2ytqA11 PRO 12 HG2 -1.11 -0.02 -0.04 -0.04 2.03 0.81 2ytqA11 PRO 12 HG3 -0.24 0.04 -0.00 -0.04 2.03 1.79 2ytqA11 PRO 12 HD2 0.03 0.16 0.15 -0.04 3.68 3.97 2ytqA11 PRO 12 HD3 -0.05 0.10 -0.36 -0.04 3.65 3.30 2ytqA11 TYR 13 H 0.06 -0.01 -0.80 -0.55 8.29 6.99 2ytqA11 TYR 13 HA 0.05 0.20 0.76 -0.75 4.56 4.81 2ytqA11 TYR 13 HB2 0.10 0.06 -0.15 -0.04 3.06 3.03 2ytqA11 TYR 13 HB3 0.08 -0.08 0.04 -0.04 2.98 2.98 2ytqA11 TYR 13 HD2 0.05 0.08 -0.06 -0.04 7.15 7.18 2ytqA11 TYR 13 HE2 0.03 0.07 0.02 -0.04 6.85 6.92 2ytqA11 GLY 14 H 0.22 0.09 -0.00 -0.55 8.43 8.20 2ytqA11 GLY 14 HA2 0.15 -0.09 0.39 -0.51 4.01 3.95 2ytqA11 GLY 14 HA3 0.09 0.21 0.42 -0.51 4.01 4.22 2ytqA11 CYS 15 H 0.20 0.44 0.18 -0.55 8.50 8.76 2ytqA11 CYS 15 HA 0.17 0.05 0.43 -0.75 4.58 4.48 2ytqA11 CYS 15 HB2 0.42 0.14 0.25 -0.04 2.97 3.74 2ytqA11 CYS 15 HB3 0.19 -0.24 0.36 -0.04 2.97 3.23 2ytqA11 SER 16 H 0.07 0.17 0.23 -0.55 8.46 8.38 2ytqA11 SER 16 HA 0.02 0.15 0.54 -0.75 4.49 4.45 2ytqA11 SER 16 HB2 0.03 0.09 0.13 -0.04 3.95 4.16 2ytqA11 SER 16 HB3 0.02 -0.02 0.18 -0.04 3.93 4.06 2ytqA11 GLU 17 H -0.01 0.03 -0.76 -0.55 8.60 7.32 2ytqA11 GLU 17 HA -0.11 0.27 0.88 -0.75 4.29 4.57 2ytqA11 GLU 17 HB2 -0.49 -0.14 0.01 -0.04 2.09 1.42 2ytqA11 GLU 17 HB3 -0.77 0.06 -0.07 -0.04 1.99 1.17 2ytqA11 GLU 17 HG2 -0.11 0.06 -0.31 -0.04 2.34 1.93 2ytqA11 GLU 17 HG3 -0.23 0.02 -0.06 -0.04 2.34 2.03 2ytqA11 CYS 18 H 0.01 -0.11 0.09 -0.55 8.50 7.94 2ytqA11 CYS 18 HA 0.04 0.27 0.89 -0.75 4.58 5.03 2ytqA11 CYS 18 HB2 0.17 0.07 -0.00 -0.04 2.97 3.16 2ytqA11 CYS 18 HB3 0.33 0.02 -0.02 -0.04 2.97 3.26 2ytqA11 GLY 19 H 0.09 -0.13 0.16 -0.55 8.43 8.00 2ytqA11 GLY 19 HA2 0.01 0.10 0.26 -0.51 4.01 3.87 2ytqA11 GLY 19 HA3 0.01 0.26 0.95 -0.51 4.01 4.72 2ytqA11 LYS 20 H 0.03 0.10 0.18 -0.55 8.42 8.17 2ytqA11 LYS 20 HA -0.20 0.24 0.92 -0.75 4.32 4.53 2ytqA11 LYS 20 HB2 -0.24 -0.11 0.12 -0.04 1.87 1.61 2ytqA11 LYS 20 HB3 -0.60 0.04 -0.02 -0.04 1.79 1.18 2ytqA11 LYS 20 HG2 -0.20 0.08 0.01 -0.04 1.46 1.31 2ytqA11 LYS 20 HG3 -0.06 0.00 -0.38 -0.04 1.46 0.98 2ytqA11 LYS 20 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.53 2ytqA11 LYS 20 HD3 -0.29 -0.01 -0.03 -0.04 1.68 1.31 2ytqA11 LYS 20 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.87 2ytqA11 LYS 20 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 2ytqA11 ALA 21 H -0.22 0.25 0.10 -0.55 8.40 7.98 2ytqA11 ALA 21 HA 0.01 -0.06 0.83 -0.75 4.34 4.37 2ytqA11 ALA 21 HB3 -0.03 0.06 0.05 -0.04 1.41 1.45 2ytqA11 PHE 22 H 0.24 0.12 0.06 -0.55 8.34 8.21 2ytqA11 PHE 22 HA -0.04 0.24 0.88 -0.75 4.62 4.94 2ytqA11 PHE 22 HB2 0.06 0.05 -0.08 -0.04 3.15 3.14 2ytqA11 PHE 22 HB3 0.06 -0.14 0.04 -0.04 3.06 2.97 2ytqA11 PHE 22 HD2 -0.06 -0.08 -0.07 -0.04 7.28 7.04 2ytqA11 PHE 22 HE2 -0.13 0.01 -0.02 -0.04 7.38 7.21 2ytqA11 PHE 22 HZ -0.40 0.00 -0.04 -0.04 7.32 6.85 2ytqA11 SER 23 H 0.13 0.12 0.13 -0.55 8.46 8.30 2ytqA11 SER 23 HA 0.10 0.13 0.44 -0.75 4.49 4.40 2ytqA11 SER 23 HB2 0.13 -0.09 0.18 -0.04 3.95 4.13 2ytqA11 SER 23 HB3 0.09 0.04 0.02 -0.04 3.93 4.05 2ytqA11 SER 24 H 0.25 0.00 0.02 -0.55 8.46 8.20 2ytqA11 SER 24 HA -0.03 0.34 0.91 -0.75 4.49 4.96 2ytqA11 SER 24 HB2 -0.06 -0.02 0.15 -0.04 3.95 3.98 2ytqA11 SER 24 HB3 0.06 0.13 0.02 -0.04 3.93 4.10 2ytqA11 LYS 25 H -0.41 0.25 0.15 -0.55 8.42 7.86 2ytqA11 LYS 25 HA -0.51 0.11 0.39 -0.75 4.32 3.56 2ytqA11 LYS 25 HB2 -0.31 0.06 0.05 -0.04 1.87 1.63 2ytqA11 LYS 25 HB3 -1.20 0.09 0.11 -0.04 1.79 0.75 2ytqA11 LYS 25 HG2 -0.25 0.04 0.12 -0.04 1.46 1.33 2ytqA11 LYS 25 HG3 -0.20 -0.12 0.04 -0.04 1.46 1.14 2ytqA11 LYS 25 HD2 -0.08 0.02 -0.01 -0.04 1.69 1.58 2ytqA11 LYS 25 HD3 -0.08 0.02 -0.04 -0.04 1.68 1.53 2ytqA11 LYS 25 HE2 0.03 0.04 0.00 -0.04 2.99 3.03 2ytqA11 LYS 25 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2ytqA11 SER 26 H -0.18 0.09 -0.14 -0.55 8.46 7.68 2ytqA11 SER 26 HA -0.15 0.13 0.39 -0.75 4.49 4.11 2ytqA11 SER 26 HB2 -0.22 -0.07 0.10 -0.04 3.95 3.72 2ytqA11 SER 26 HB3 -0.26 0.09 -0.04 -0.04 3.93 3.68 2ytqA11 TYR 27 H -0.15 0.06 -0.19 -0.55 8.29 7.47 2ytqA11 TYR 27 HA -0.25 0.09 0.31 -0.75 4.56 3.96 2ytqA11 TYR 27 HB2 -0.04 -0.04 0.09 -0.04 3.06 3.04 2ytqA11 TYR 27 HB3 -0.19 0.07 -0.04 -0.04 2.98 2.78 2ytqA11 TYR 27 HD2 -0.02 -0.07 0.07 -0.04 7.15 7.09 2ytqA11 TYR 27 HE2 0.01 0.04 0.02 -0.04 6.85 6.88 2ytqA11 LEU 28 H -0.18 0.21 -0.63 -0.55 8.37 7.22 2ytqA11 LEU 28 HA -0.82 0.08 0.49 -0.75 4.35 3.34 2ytqA11 LEU 28 HB2 0.26 -0.07 0.06 -0.04 1.64 1.85 2ytqA11 LEU 28 HB3 -0.03 0.19 0.17 -0.04 1.64 1.93 2ytqA11 LEU 28 HG 0.10 0.06 -0.27 -0.04 1.64 1.49 2ytqA11 LEU 28 HD13 0.35 -0.03 0.12 -0.04 0.93 1.33 2ytqA11 LEU 28 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.98 2ytqA11 ILE 29 H -0.13 0.57 0.08 -0.55 8.25 8.22 2ytqA11 ILE 29 HA -0.02 0.02 0.43 -0.75 4.18 3.86 2ytqA11 ILE 29 HB -0.09 0.04 0.22 -0.04 1.89 2.01 2ytqA11 ILE 29 HG12 -0.03 -0.00 0.03 -0.04 1.49 1.45 2ytqA11 ILE 29 HG13 -0.07 0.16 0.11 -0.04 1.21 1.38 2ytqA11 ILE 29 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.74 2ytqA11 ILE 29 HD13 -0.07 -0.05 -0.15 -0.04 0.88 0.57 2ytqA11 ILE 30 H -0.14 0.60 -0.06 -0.55 8.25 8.10 2ytqA11 ILE 30 HA -0.06 0.04 0.33 -0.75 4.18 3.74 2ytqA11 ILE 30 HB -0.10 0.09 0.01 -0.04 1.89 1.85 2ytqA11 ILE 30 HG12 -0.09 -0.00 0.00 -0.04 1.49 1.36 2ytqA11 ILE 30 HG13 -0.12 0.03 0.04 -0.04 1.21 1.12 2ytqA11 ILE 30 HG23 -0.03 -0.00 -0.01 -0.04 0.93 0.84 2ytqA11 ILE 30 HD13 -0.17 -0.04 -0.14 -0.04 0.88 0.49 2ytqA11 HIS 31 H -0.11 0.23 -0.66 -0.55 8.41 7.32 2ytqA11 HIS 31 HA -0.04 0.08 0.56 -0.75 4.63 4.47 2ytqA11 HIS 31 HB2 -0.07 0.01 0.11 -0.04 3.26 3.27 2ytqA11 HIS 31 HB3 -0.15 0.17 0.25 -0.04 3.20 3.43 2ytqA11 HIS 31 HD2 0.31 -0.03 -0.02 -0.04 6.97 7.18 2ytqA11 HIS 31 HE1 0.06 0.03 -0.03 -0.04 7.75 7.77 2ytqA11 MET 32 H 0.04 0.56 0.10 -0.55 8.47 8.62 2ytqA11 MET 32 HA 0.05 -0.06 0.41 -0.75 4.52 4.16 2ytqA11 MET 32 HB2 0.03 0.16 0.17 -0.04 2.15 2.46 2ytqA11 MET 32 HB3 0.06 0.03 0.11 -0.04 2.03 2.19 2ytqA11 MET 32 HG2 0.15 0.21 0.09 -0.04 2.63 3.03 2ytqA11 MET 32 HG3 0.09 -0.04 0.03 -0.04 2.56 2.60 2ytqA11 MET 32 HE3 0.07 0.02 0.00 -0.04 2.10 2.15 2ytqA11 ARG 33 H -0.08 0.21 -0.99 -0.55 8.46 7.05 2ytqA11 ARG 33 HA -0.04 0.01 0.27 -0.75 4.34 3.82 2ytqA11 ARG 33 HB2 -0.07 0.26 0.08 -0.04 1.90 2.13 2ytqA11 ARG 33 HB3 -0.05 -0.06 -0.01 -0.04 1.80 1.65 2ytqA11 ARG 33 HG2 -0.03 -0.06 0.00 -0.04 1.67 1.54 2ytqA11 ARG 33 HG3 -0.05 0.06 0.02 -0.04 1.67 1.67 2ytqA11 ARG 33 HD2 -0.04 -0.10 0.00 -0.04 3.22 3.05 2ytqA11 ARG 33 HD3 -0.04 0.10 0.09 -0.04 3.22 3.33 2ytqA11 THR 34 H -0.25 0.54 -0.30 -0.55 8.28 7.72 2ytqA11 THR 34 HA -0.12 0.09 0.56 -0.75 4.39 4.17 2ytqA11 THR 34 HB -0.19 -0.03 0.09 -0.04 4.32 4.15 2ytqA11 THR 34 HG23 -0.70 -0.04 0.01 -0.04 1.22 0.45 2ytqA11 HIS 35 H -0.17 0.28 -0.32 -0.55 8.41 7.66 2ytqA11 HIS 35 HA -0.04 0.06 0.66 -0.75 4.63 4.57 2ytqA11 HIS 35 HB2 -0.05 0.06 0.27 -0.04 3.26 3.51 2ytqA11 HIS 35 HB3 -0.01 -0.04 0.09 -0.04 3.20 3.20 2ytqA11 HIS 35 HD2 -0.01 -0.05 -0.02 -0.04 6.97 6.85 2ytqA11 HIS 35 HE1 0.05 0.04 -0.10 -0.04 7.75 7.69 2ytqA11 SER 36 H 0.04 0.37 -0.02 -0.55 8.46 8.30 2ytqA11 SER 36 HA 0.03 -0.06 0.45 -0.75 4.49 4.16 2ytqA11 SER 36 HB2 0.01 -0.10 0.02 -0.04 3.95 3.84 2ytqA11 SER 36 HB3 0.02 0.22 -0.14 -0.04 3.93 3.99 2ytqA11 GLY 37 H 0.02 0.12 -0.00 -0.55 8.43 8.02 2ytqA11 GLY 37 HA2 0.01 0.16 0.57 -0.51 4.01 4.24 2ytqA11 GLY 37 HA3 0.01 0.03 0.37 -0.51 4.01 3.92 2ytqA11 GLU 38 H 0.01 0.17 0.09 -0.55 8.60 8.32 2ytqA11 GLU 38 HA 0.01 0.22 0.96 -0.75 4.29 4.72 2ytqA11 GLU 38 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 2ytqA11 GLU 38 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.91 2ytqA11 GLU 38 HG2 0.00 0.04 -0.15 -0.04 2.34 2.19 2ytqA11 GLU 38 HG3 0.00 0.01 -0.04 -0.04 2.34 2.28 2ytqA11 LYS 39 H 0.00 0.25 0.12 -0.55 8.42 8.24 2ytqA11 LYS 39 HA 0.00 0.09 0.50 -0.75 4.32 4.16 2ytqA11 LYS 39 HB2 0.00 0.04 -0.46 -0.04 1.87 1.41 2ytqA11 LYS 39 HB3 0.00 -0.02 -0.21 -0.04 1.79 1.53 2ytqA11 LYS 39 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 2ytqA11 LYS 39 HG3 0.00 -0.00 0.14 -0.04 1.46 1.56 2ytqA11 LYS 39 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2ytqA11 LYS 39 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 2ytqA11 LYS 39 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2ytqA11 LYS 39 HE3 0.00 0.01 0.03 -0.04 2.99 2.98 2ytqA11 PRO 40 HA 0.00 0.08 0.47 -0.51 4.44 4.48 2ytqA11 PRO 40 HB2 0.00 0.05 0.00 -0.04 2.28 2.29 2ytqA11 PRO 40 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 2ytqA11 PRO 40 HG2 0.00 -0.01 0.16 -0.04 2.03 2.13 2ytqA11 PRO 40 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2ytqA11 PRO 40 HD2 0.00 0.17 0.23 -0.04 3.68 4.04 2ytqA11 PRO 40 HD3 0.00 0.12 0.14 -0.04 3.65 3.87 2ytqA11 SER 41 H 0.00 0.16 0.03 -0.55 8.46 8.10 2ytqA11 SER 41 HA 0.00 0.18 0.93 -0.75 4.49 4.85 2ytqA11 SER 41 HB2 0.00 -0.00 -0.05 -0.04 3.95 3.85 2ytqA11 SER 41 HB3 0.00 -0.03 0.04 -0.04 3.93 3.89 2ytqA11 GLY 42 H 0.00 0.12 0.10 -0.55 8.43 8.10 2ytqA11 GLY 42 HA2 0.00 0.16 0.53 -0.51 4.01 4.18 2ytqA11 GLY 42 HA3 0.00 -0.02 0.30 -0.51 4.01 3.79 2ytqA11 PRO 43 HA 0.00 0.30 0.36 -0.51 4.44 4.59 2ytqA11 PRO 43 HB2 0.00 -0.03 0.02 -0.04 2.28 2.23 2ytqA11 PRO 43 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2ytqA11 PRO 43 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 2ytqA11 PRO 43 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 2ytqA11 PRO 43 HD2 0.00 0.05 0.20 -0.04 3.68 3.89 2ytqA11 PRO 43 HD3 0.00 0.21 0.19 -0.04 3.65 4.00 2ytqA11 SER 44 H 0.00 0.02 -0.50 -0.55 8.46 7.44 2ytqA11 SER 44 HA 0.00 -0.02 0.29 -0.75 4.49 4.01 2ytqA11 SER 44 HB2 0.00 0.04 0.05 -0.04 3.95 3.99 2ytqA11 SER 44 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 2ytqA11 SER 45 H 0.00 0.11 0.33 -0.55 8.46 8.36 2ytqA11 SER 45 HA 0.00 -0.02 0.36 -0.75 4.49 4.08 2ytqA11 SER 45 HB2 0.00 -0.06 0.01 -0.04 3.95 3.86 2ytqA11 SER 45 HB3 0.00 0.08 0.01 -0.04 3.93 3.98 2ytqA11 GLY 46 H 0.00 0.43 -0.58 -0.55 8.43 7.74 2ytqA11 GLY 46 HA2 0.00 0.05 0.23 -0.51 4.01 3.78 2ytqA11 GLY 46 HA3 0.00 0.12 0.07 -0.51 4.01 3.69