============================================================================= 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 -3.988 -5.767 2.363 -99.200 -91.000 PHE 22 1.000 -1.745 -0.279 -4.651 -99.200 -91.000 TYR 27 0.840 0.810 -6.547 -6.958 -99.200 -91.000 HIS 31 0.900 0.925 4.029 -4.800 -99.200 -91.000 HIS 35 0.900 1.788 8.708 -2.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ytqA13 GLY 1 HA2 -0.00 -0.07 0.19 -0.51 4.01 3.62 2ytqA13 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.59 2ytqA13 SER 2 H -0.00 0.15 0.11 -0.55 8.46 8.17 2ytqA13 SER 2 HA -0.00 0.21 0.87 -0.75 4.49 4.82 2ytqA13 SER 2 HB2 -0.00 -0.04 -0.04 -0.04 3.95 3.83 2ytqA13 SER 2 HB3 -0.00 0.00 -0.08 -0.04 3.93 3.81 2ytqA13 SER 3 H -0.00 0.24 0.06 -0.55 8.46 8.21 2ytqA13 SER 3 HA -0.00 0.13 0.95 -0.75 4.49 4.82 2ytqA13 SER 3 HB2 -0.00 -0.00 0.01 -0.04 3.95 3.91 2ytqA13 SER 3 HB3 -0.00 0.03 -0.08 -0.04 3.93 3.83 2ytqA13 GLY 4 H -0.00 0.15 0.03 -0.55 8.43 8.07 2ytqA13 GLY 4 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 2ytqA13 GLY 4 HA3 -0.00 0.06 0.40 -0.51 4.01 3.96 2ytqA13 SER 5 H -0.00 0.23 0.02 -0.55 8.46 8.15 2ytqA13 SER 5 HA -0.00 0.15 0.92 -0.75 4.49 4.80 2ytqA13 SER 5 HB2 -0.01 0.03 -0.05 -0.04 3.95 3.88 2ytqA13 SER 5 HB3 -0.00 0.01 -0.19 -0.04 3.93 3.71 2ytqA13 SER 6 H -0.01 0.16 0.08 -0.55 8.46 8.15 2ytqA13 SER 6 HA -0.01 -0.01 0.29 -0.75 4.49 4.00 2ytqA13 SER 6 HB2 -0.01 -0.05 -0.20 -0.04 3.95 3.65 2ytqA13 SER 6 HB3 -0.01 0.25 0.13 -0.04 3.93 4.26 2ytqA13 GLY 7 H -0.00 0.01 -0.24 -0.55 8.43 7.64 2ytqA13 GLY 7 HA2 -0.00 0.02 0.18 -0.51 4.01 3.70 2ytqA13 GLY 7 HA3 -0.00 -0.08 0.29 -0.51 4.01 3.70 2ytqA13 ALA 8 H -0.01 -0.00 0.15 -0.55 8.40 8.00 2ytqA13 ALA 8 HA -0.01 0.12 0.60 -0.75 4.34 4.30 2ytqA13 ALA 8 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 2ytqA13 GLY 9 H -0.01 -0.12 -0.01 -0.55 8.43 7.74 2ytqA13 GLY 9 HA2 -0.02 0.04 0.33 -0.51 4.01 3.85 2ytqA13 GLY 9 HA3 -0.03 0.25 0.93 -0.51 4.01 4.64 2ytqA13 GLU 10 H -0.02 0.18 0.13 -0.55 8.60 8.34 2ytqA13 GLU 10 HA -0.03 0.17 0.97 -0.75 4.29 4.65 2ytqA13 GLU 10 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 2ytqA13 GLU 10 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 2ytqA13 GLU 10 HG2 -0.00 -0.13 -0.17 -0.04 2.34 2.00 2ytqA13 GLU 10 HG3 0.01 0.01 -0.01 -0.04 2.34 2.32 2ytqA13 LYS 11 H -0.01 0.09 0.19 -0.55 8.42 8.14 2ytqA13 LYS 11 HA 0.13 0.02 0.41 -0.75 4.32 4.13 2ytqA13 LYS 11 HB2 0.04 0.13 -0.11 -0.04 1.87 1.90 2ytqA13 LYS 11 HB3 0.12 0.12 0.35 -0.04 1.79 2.33 2ytqA13 LYS 11 HG2 0.16 0.11 0.29 -0.04 1.46 1.98 2ytqA13 LYS 11 HG3 0.11 -0.10 0.09 -0.04 1.46 1.51 2ytqA13 LYS 11 HD2 0.05 0.05 0.02 -0.04 1.69 1.77 2ytqA13 LYS 11 HD3 0.07 -0.07 0.04 -0.04 1.68 1.68 2ytqA13 LYS 11 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 2ytqA13 LYS 11 HE3 0.05 -0.05 -0.05 -0.04 2.99 2.89 2ytqA13 PRO 12 HA -0.09 0.15 0.29 -0.51 4.44 4.28 2ytqA13 PRO 12 HB2 -0.18 0.01 -0.01 -0.04 2.28 2.06 2ytqA13 PRO 12 HB3 -0.13 0.06 -0.05 -0.04 2.02 1.86 2ytqA13 PRO 12 HG2 -0.64 -0.03 -0.08 -0.04 2.03 1.23 2ytqA13 PRO 12 HG3 -0.24 0.13 -0.05 -0.04 2.03 1.83 2ytqA13 PRO 12 HD2 -0.57 -0.02 0.12 -0.04 3.68 3.17 2ytqA13 PRO 12 HD3 -0.18 0.06 -0.35 -0.04 3.65 3.15 2ytqA13 TYR 13 H -0.30 -0.08 -0.83 -0.55 8.29 6.54 2ytqA13 TYR 13 HA 0.05 0.08 0.39 -0.75 4.56 4.33 2ytqA13 TYR 13 HB2 0.12 0.04 -0.29 -0.04 3.06 2.89 2ytqA13 TYR 13 HB3 0.07 -0.07 -0.07 -0.04 2.98 2.87 2ytqA13 TYR 13 HD2 0.05 0.12 -0.18 -0.04 7.15 7.10 2ytqA13 TYR 13 HE2 0.03 0.07 0.05 -0.04 6.85 6.95 2ytqA13 GLY 14 H 0.23 0.10 0.08 -0.55 8.43 8.29 2ytqA13 GLY 14 HA2 0.28 -0.10 0.47 -0.51 4.01 4.16 2ytqA13 GLY 14 HA3 0.13 0.20 0.42 -0.51 4.01 4.25 2ytqA13 CYS 15 H 0.26 0.59 0.24 -0.55 8.50 9.05 2ytqA13 CYS 15 HA 0.18 0.07 0.58 -0.75 4.58 4.65 2ytqA13 CYS 15 HB2 0.42 0.09 0.14 -0.04 2.97 3.58 2ytqA13 CYS 15 HB3 0.19 -0.10 0.38 -0.04 2.97 3.40 2ytqA13 SER 16 H 0.07 0.25 0.25 -0.55 8.46 8.48 2ytqA13 SER 16 HA 0.02 0.17 0.52 -0.75 4.49 4.45 2ytqA13 SER 16 HB2 0.03 0.08 0.12 -0.04 3.95 4.14 2ytqA13 SER 16 HB3 0.02 -0.01 0.18 -0.04 3.93 4.07 2ytqA13 GLU 17 H -0.01 -0.00 -0.82 -0.55 8.60 7.22 2ytqA13 GLU 17 HA -0.10 0.28 0.92 -0.75 4.29 4.64 2ytqA13 GLU 17 HB2 -0.22 0.03 -0.09 -0.04 2.09 1.78 2ytqA13 GLU 17 HB3 -0.56 -0.16 0.07 -0.04 1.99 1.30 2ytqA13 GLU 17 HG2 -1.15 -0.03 -0.05 -0.04 2.34 1.08 2ytqA13 GLU 17 HG3 -0.41 0.06 -0.30 -0.04 2.34 1.65 2ytqA13 CYS 18 H -0.05 -0.09 0.11 -0.55 8.50 7.92 2ytqA13 CYS 18 HA 0.03 0.26 0.83 -0.75 4.58 4.94 2ytqA13 CYS 18 HB2 0.17 0.07 0.02 -0.04 2.97 3.19 2ytqA13 CYS 18 HB3 0.32 0.01 0.02 -0.04 2.97 3.28 2ytqA13 GLY 19 H 0.08 -0.17 0.20 -0.55 8.43 8.00 2ytqA13 GLY 19 HA2 0.02 0.11 0.27 -0.51 4.01 3.90 2ytqA13 GLY 19 HA3 0.01 0.24 0.94 -0.51 4.01 4.69 2ytqA13 LYS 20 H 0.05 -0.00 0.32 -0.55 8.42 8.23 2ytqA13 LYS 20 HA -0.17 0.26 0.97 -0.75 4.32 4.63 2ytqA13 LYS 20 HB2 -0.11 -0.03 0.04 -0.04 1.87 1.73 2ytqA13 LYS 20 HB3 -0.26 -0.08 0.05 -0.04 1.79 1.46 2ytqA13 LYS 20 HG2 -0.98 0.07 0.01 -0.04 1.46 0.51 2ytqA13 LYS 20 HG3 -0.34 0.05 0.13 -0.04 1.46 1.26 2ytqA13 LYS 20 HD2 -0.45 -0.04 -0.01 -0.04 1.69 1.15 2ytqA13 LYS 20 HD3 -0.22 0.02 0.00 -0.04 1.68 1.44 2ytqA13 LYS 20 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2ytqA13 LYS 20 HE3 -0.10 0.04 -0.00 -0.04 2.99 2.89 2ytqA13 ALA 21 H -0.43 0.23 0.21 -0.55 8.40 7.87 2ytqA13 ALA 21 HA -0.03 0.09 0.98 -0.75 4.34 4.63 2ytqA13 ALA 21 HB3 -0.09 0.06 0.02 -0.04 1.41 1.36 2ytqA13 PHE 22 H 0.20 0.37 0.07 -0.55 8.34 8.42 2ytqA13 PHE 22 HA -0.04 0.19 0.72 -0.75 4.62 4.73 2ytqA13 PHE 22 HB2 0.06 0.05 -0.13 -0.04 3.15 3.09 2ytqA13 PHE 22 HB3 0.04 -0.17 0.11 -0.04 3.06 3.00 2ytqA13 PHE 22 HD2 -0.02 -0.04 -0.21 -0.04 7.28 6.97 2ytqA13 PHE 22 HE2 -0.09 -0.01 -0.14 -0.04 7.38 7.09 2ytqA13 PHE 22 HZ -0.84 0.01 -0.07 -0.04 7.32 6.37 2ytqA13 SER 23 H 0.21 0.04 0.17 -0.55 8.46 8.33 2ytqA13 SER 23 HA 0.16 0.28 0.86 -0.75 4.49 5.03 2ytqA13 SER 23 HB2 0.11 0.03 0.07 -0.04 3.95 4.12 2ytqA13 SER 23 HB3 0.06 0.06 0.06 -0.04 3.93 4.07 2ytqA13 SER 24 H 0.25 -0.01 0.16 -0.55 8.46 8.32 2ytqA13 SER 24 HA -0.10 0.30 0.95 -0.75 4.49 4.89 2ytqA13 SER 24 HB2 0.08 0.11 -0.00 -0.04 3.95 4.10 2ytqA13 SER 24 HB3 0.01 -0.12 0.03 -0.04 3.93 3.81 2ytqA13 LYS 25 H -0.57 0.23 0.15 -0.55 8.42 7.67 2ytqA13 LYS 25 HA -0.60 0.12 0.41 -0.75 4.32 3.50 2ytqA13 LYS 25 HB2 -0.63 0.08 0.12 -0.04 1.87 1.39 2ytqA13 LYS 25 HB3 -0.27 -0.03 0.15 -0.04 1.79 1.60 2ytqA13 LYS 25 HG2 -0.15 -0.04 -0.18 -0.04 1.46 1.04 2ytqA13 LYS 25 HG3 -0.10 0.05 0.00 -0.04 1.46 1.37 2ytqA13 LYS 25 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 2ytqA13 LYS 25 HD3 -0.04 0.04 -0.05 -0.04 1.68 1.59 2ytqA13 LYS 25 HE2 0.06 0.04 -0.01 -0.04 2.99 3.03 2ytqA13 LYS 25 HE3 0.07 -0.02 0.01 -0.04 2.99 3.01 2ytqA13 SER 26 H -0.22 0.12 -0.01 -0.55 8.46 7.80 2ytqA13 SER 26 HA -0.16 0.11 0.34 -0.75 4.49 4.03 2ytqA13 SER 26 HB2 -0.30 -0.08 0.07 -0.04 3.95 3.59 2ytqA13 SER 26 HB3 -0.24 0.10 -0.01 -0.04 3.93 3.74 2ytqA13 TYR 27 H -0.18 0.02 -0.39 -0.55 8.29 7.19 2ytqA13 TYR 27 HA -0.10 0.09 0.34 -0.75 4.56 4.14 2ytqA13 TYR 27 HB2 -0.03 -0.02 0.10 -0.04 3.06 3.07 2ytqA13 TYR 27 HB3 0.12 0.07 -0.04 -0.04 2.98 3.10 2ytqA13 TYR 27 HD2 0.04 -0.07 0.06 -0.04 7.15 7.13 2ytqA13 TYR 27 HE2 0.03 0.04 0.01 -0.04 6.85 6.88 2ytqA13 LEU 28 H -0.30 0.29 -0.21 -0.55 8.37 7.60 2ytqA13 LEU 28 HA -1.69 0.00 0.31 -0.75 4.35 2.22 2ytqA13 LEU 28 HB2 -0.24 -0.05 0.01 -0.04 1.64 1.31 2ytqA13 LEU 28 HB3 -0.23 0.16 0.18 -0.04 1.64 1.70 2ytqA13 LEU 28 HG -0.07 0.05 -0.31 -0.04 1.64 1.26 2ytqA13 LEU 28 HD13 0.03 -0.04 -0.15 -0.04 0.93 0.72 2ytqA13 LEU 28 HD23 0.10 -0.03 -0.05 -0.04 0.89 0.86 2ytqA13 ILE 29 H -0.20 0.57 -0.19 -0.55 8.25 7.88 2ytqA13 ILE 29 HA -0.06 0.02 0.41 -0.75 4.18 3.80 2ytqA13 ILE 29 HB -0.10 0.09 0.19 -0.04 1.89 2.03 2ytqA13 ILE 29 HG12 -0.06 0.01 -0.02 -0.04 1.49 1.38 2ytqA13 ILE 29 HG13 -0.11 0.05 -0.03 -0.04 1.21 1.08 2ytqA13 ILE 29 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.74 2ytqA13 ILE 29 HD13 -0.10 -0.05 -0.20 -0.04 0.88 0.50 2ytqA13 ILE 30 H -0.09 0.54 0.05 -0.55 8.25 8.20 2ytqA13 ILE 30 HA -0.03 0.02 0.32 -0.75 4.18 3.74 2ytqA13 ILE 30 HB 0.03 0.09 0.08 -0.04 1.89 2.05 2ytqA13 ILE 30 HG12 -0.04 -0.01 0.04 -0.04 1.49 1.45 2ytqA13 ILE 30 HG13 -0.07 0.06 0.12 -0.04 1.21 1.27 2ytqA13 ILE 30 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.89 2ytqA13 ILE 30 HD13 -0.08 -0.03 -0.10 -0.04 0.88 0.63 2ytqA13 HIS 31 H -0.03 0.26 -0.84 -0.55 8.41 7.26 2ytqA13 HIS 31 HA 0.02 0.06 0.54 -0.75 4.63 4.50 2ytqA13 HIS 31 HB2 0.12 -0.01 0.05 -0.04 3.26 3.38 2ytqA13 HIS 31 HB3 -0.21 0.22 0.17 -0.04 3.20 3.34 2ytqA13 HIS 31 HD2 0.17 0.03 0.02 -0.04 6.97 7.15 2ytqA13 HIS 31 HE1 0.45 -0.12 0.01 -0.04 7.75 8.05 2ytqA13 MET 32 H 0.02 0.54 0.17 -0.55 8.47 8.66 2ytqA13 MET 32 HA 0.06 -0.12 0.41 -0.75 4.52 4.11 2ytqA13 MET 32 HB2 0.00 0.19 0.25 -0.04 2.15 2.54 2ytqA13 MET 32 HB3 0.03 0.01 0.05 -0.04 2.03 2.08 2ytqA13 MET 32 HG2 0.14 -0.03 0.10 -0.04 2.63 2.80 2ytqA13 MET 32 HG3 0.04 -0.02 0.02 -0.04 2.56 2.56 2ytqA13 MET 32 HE3 0.17 -0.02 0.03 -0.04 2.10 2.23 2ytqA13 ARG 33 H -0.06 0.30 -0.78 -0.55 8.46 7.37 2ytqA13 ARG 33 HA -0.04 0.08 0.18 -0.75 4.34 3.80 2ytqA13 ARG 33 HB2 -0.06 0.13 0.04 -0.04 1.90 1.98 2ytqA13 ARG 33 HB3 -0.04 -0.04 -0.02 -0.04 1.80 1.65 2ytqA13 ARG 33 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.58 2ytqA13 ARG 33 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.62 2ytqA13 ARG 33 HD2 -0.03 0.05 -0.02 -0.04 3.22 3.18 2ytqA13 ARG 33 HD3 -0.03 -0.09 -0.05 -0.04 3.22 3.02 2ytqA13 THR 34 H -0.22 0.48 -0.35 -0.55 8.28 7.64 2ytqA13 THR 34 HA -0.13 0.06 0.41 -0.75 4.39 3.97 2ytqA13 THR 34 HB -0.26 0.01 0.11 -0.04 4.32 4.13 2ytqA13 THR 34 HG23 -0.84 0.01 -0.07 -0.04 1.22 0.28 2ytqA13 HIS 35 H -0.27 0.09 -0.12 -0.55 8.41 7.56 2ytqA13 HIS 35 HA -0.03 0.06 0.52 -0.75 4.63 4.43 2ytqA13 HIS 35 HB2 -0.04 -0.06 0.22 -0.04 3.26 3.35 2ytqA13 HIS 35 HB3 -0.00 -0.01 0.02 -0.04 3.20 3.17 2ytqA13 HIS 35 HD2 0.01 -0.02 -0.02 -0.04 6.97 6.89 2ytqA13 HIS 35 HE1 0.05 0.05 -0.06 -0.04 7.75 7.74 2ytqA13 SER 36 H 0.09 0.27 0.09 -0.55 8.46 8.36 2ytqA13 SER 36 HA 0.03 0.09 0.79 -0.75 4.49 4.65 2ytqA13 SER 36 HB2 0.04 -0.07 0.07 -0.04 3.95 3.95 2ytqA13 SER 36 HB3 0.02 -0.02 0.15 -0.04 3.93 4.04 2ytqA13 GLY 37 H 0.00 0.24 -0.07 -0.55 8.43 8.06 2ytqA13 GLY 37 HA2 -0.01 0.01 0.42 -0.51 4.01 3.92 2ytqA13 GLY 37 HA3 -0.02 0.26 0.34 -0.51 4.01 4.08 2ytqA13 GLU 38 H 0.00 0.11 0.01 -0.55 8.60 8.17 2ytqA13 GLU 38 HA -0.00 0.23 0.95 -0.75 4.29 4.71 2ytqA13 GLU 38 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 2ytqA13 GLU 38 HB3 0.00 -0.02 0.24 -0.04 1.99 2.17 2ytqA13 GLU 38 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 2ytqA13 GLU 38 HG3 -0.00 0.05 0.03 -0.04 2.34 2.38 2ytqA13 LYS 39 H -0.01 0.33 -0.04 -0.55 8.42 8.15 2ytqA13 LYS 39 HA -0.00 0.18 0.83 -0.75 4.32 4.58 2ytqA13 LYS 39 HB2 -0.00 0.01 -0.06 -0.04 1.87 1.78 2ytqA13 LYS 39 HB3 -0.00 -0.05 -0.10 -0.04 1.79 1.60 2ytqA13 LYS 39 HG2 -0.00 0.09 -0.46 -0.04 1.46 1.04 2ytqA13 LYS 39 HG3 -0.00 0.00 0.01 -0.04 1.46 1.42 2ytqA13 LYS 39 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 2ytqA13 LYS 39 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.59 2ytqA13 LYS 39 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2ytqA13 LYS 39 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2ytqA13 PRO 40 HA -0.00 0.06 0.42 -0.51 4.44 4.41 2ytqA13 PRO 40 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.18 2ytqA13 PRO 40 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 2ytqA13 PRO 40 HG2 -0.00 0.00 0.09 -0.04 2.03 2.08 2ytqA13 PRO 40 HG3 -0.00 0.05 0.07 -0.04 2.03 2.12 2ytqA13 PRO 40 HD2 -0.00 0.10 0.23 -0.04 3.68 3.97 2ytqA13 PRO 40 HD3 -0.00 0.17 0.15 -0.04 3.65 3.92 2ytqA13 SER 41 H -0.00 0.16 0.04 -0.55 8.46 8.10 2ytqA13 SER 41 HA -0.00 0.19 0.89 -0.75 4.49 4.81 2ytqA13 SER 41 HB2 -0.01 0.06 -0.00 -0.04 3.95 3.96 2ytqA13 SER 41 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.06 2ytqA13 GLY 42 H -0.00 0.20 -0.15 -0.55 8.43 7.94 2ytqA13 GLY 42 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 2ytqA13 GLY 42 HA3 -0.00 0.01 0.30 -0.51 4.01 3.81 2ytqA13 PRO 43 HA -0.00 0.12 0.41 -0.51 4.44 4.46 2ytqA13 PRO 43 HB2 -0.00 0.03 0.13 -0.04 2.28 2.40 2ytqA13 PRO 43 HB3 -0.00 0.00 0.05 -0.04 2.02 2.03 2ytqA13 PRO 43 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 2ytqA13 PRO 43 HG3 -0.00 0.02 0.04 -0.04 2.03 2.05 2ytqA13 PRO 43 HD2 -0.00 0.08 0.07 -0.04 3.68 3.78 2ytqA13 PRO 43 HD3 -0.00 0.01 -0.12 -0.04 3.65 3.49 2ytqA13 SER 44 H -0.00 0.41 0.39 -0.55 8.46 8.71 2ytqA13 SER 44 HA -0.00 0.17 0.91 -0.75 4.49 4.81 2ytqA13 SER 44 HB2 -0.00 0.09 0.04 -0.04 3.95 4.03 2ytqA13 SER 44 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.88 2ytqA13 SER 45 H -0.00 0.22 0.17 -0.55 8.46 8.31 2ytqA13 SER 45 HA -0.00 0.17 0.80 -0.75 4.49 4.70 2ytqA13 SER 45 HB2 -0.00 0.06 -0.19 -0.04 3.95 3.78 2ytqA13 SER 45 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.87 2ytqA13 GLY 46 H -0.00 0.26 0.05 -0.55 8.43 8.20 2ytqA13 GLY 46 HA2 -0.00 0.21 0.56 -0.51 4.01 4.27 2ytqA13 GLY 46 HA3 -0.00 0.07 0.14 -0.51 4.01 3.71