============================================================================= 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. PHE 13 1.000 11.450 3.577 -9.157 -99.200 -91.000 PHE 22 1.000 7.619 1.220 -1.862 -99.200 -91.000 TYR 27 0.840 13.781 -3.135 -3.288 -99.200 -91.000 HIS 31 0.900 2.949 -0.373 -0.267 -99.200 -91.000 HIS 35 0.900 -2.082 -0.342 -1.218 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu5A20 GLY 1 HA2 -0.00 -0.00 0.18 -0.51 4.01 3.68 2yu5A20 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 2yu5A20 SER 2 H -0.00 0.14 0.08 -0.55 8.46 8.13 2yu5A20 SER 2 HA -0.00 -0.03 0.32 -0.75 4.49 4.02 2yu5A20 SER 2 HB2 -0.00 -0.02 -0.06 -0.04 3.95 3.82 2yu5A20 SER 2 HB3 -0.00 0.23 0.07 -0.04 3.93 4.18 2yu5A20 SER 3 H -0.00 0.15 -0.01 -0.55 8.46 8.05 2yu5A20 SER 3 HA -0.00 0.14 0.71 -0.75 4.49 4.59 2yu5A20 SER 3 HB2 -0.00 -0.03 -0.11 -0.04 3.95 3.77 2yu5A20 SER 3 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95 2yu5A20 GLY 4 H -0.00 0.27 0.13 -0.55 8.43 8.27 2yu5A20 GLY 4 HA2 -0.00 0.06 0.27 -0.51 4.01 3.83 2yu5A20 GLY 4 HA3 -0.00 0.11 0.77 -0.51 4.01 4.38 2yu5A20 SER 5 H -0.00 0.20 -0.03 -0.55 8.46 8.08 2yu5A20 SER 5 HA -0.01 0.09 0.62 -0.75 4.49 4.44 2yu5A20 SER 5 HB2 -0.00 0.08 -0.19 -0.04 3.95 3.79 2yu5A20 SER 5 HB3 -0.00 0.01 0.12 -0.04 3.93 4.02 2yu5A20 SER 6 H -0.01 0.14 0.04 -0.55 8.46 8.09 2yu5A20 SER 6 HA -0.01 0.20 0.80 -0.75 4.49 4.73 2yu5A20 SER 6 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 2yu5A20 SER 6 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 2yu5A20 GLY 7 H -0.01 0.03 0.07 -0.55 8.43 7.97 2yu5A20 GLY 7 HA2 -0.02 0.07 0.28 -0.51 4.01 3.83 2yu5A20 GLY 7 HA3 -0.01 0.17 0.60 -0.51 4.01 4.25 2yu5A20 ALA 8 H -0.02 0.26 0.11 -0.55 8.40 8.20 2yu5A20 ALA 8 HA -0.02 0.17 0.71 -0.75 4.34 4.45 2yu5A20 ALA 8 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 2yu5A20 GLY 9 H -0.01 0.08 0.02 -0.55 8.43 7.98 2yu5A20 GLY 9 HA2 -0.01 0.04 0.28 -0.51 4.01 3.82 2yu5A20 GLY 9 HA3 -0.01 0.22 0.85 -0.51 4.01 4.56 2yu5A20 GLU 10 H 0.01 0.19 0.04 -0.55 8.60 8.29 2yu5A20 GLU 10 HA -0.00 0.13 0.63 -0.75 4.29 4.29 2yu5A20 GLU 10 HB2 0.00 -0.08 -0.12 -0.04 2.09 1.84 2yu5A20 GLU 10 HB3 0.00 0.02 -0.02 -0.04 1.99 1.95 2yu5A20 GLU 10 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.30 2yu5A20 GLU 10 HG3 -0.01 0.15 0.16 -0.04 2.34 2.60 2yu5A20 ASN 11 H 0.02 0.23 0.06 -0.55 8.53 8.29 2yu5A20 ASN 11 HA 0.05 0.21 0.91 -0.75 4.76 5.18 2yu5A20 ASN 11 HB2 0.08 -0.07 -0.08 -0.04 2.88 2.77 2yu5A20 ASN 11 HB3 0.21 0.04 0.08 -0.04 2.79 3.08 2yu5A20 ASN 11 HD21 0.07 -0.03 -0.28 -0.04 7.03 6.75 2yu5A20 ASN 11 HD22 0.08 -0.01 -0.08 -0.04 7.74 7.69 2yu5A20 PRO 12 HA -0.08 0.12 0.42 -0.51 4.44 4.40 2yu5A20 PRO 12 HB2 -0.43 0.02 -0.03 -0.04 2.28 1.80 2yu5A20 PRO 12 HB3 -0.16 0.05 0.09 -0.04 2.02 1.96 2yu5A20 PRO 12 HG2 -0.56 -0.05 0.10 -0.04 2.03 1.48 2yu5A20 PRO 12 HG3 -0.15 0.06 0.08 -0.04 2.03 1.98 2yu5A20 PRO 12 HD2 0.15 0.12 0.26 -0.04 3.68 4.17 2yu5A20 PRO 12 HD3 0.01 0.18 0.20 -0.04 3.65 3.99 2yu5A20 PHE 13 H 0.07 0.12 -0.06 -0.55 8.34 7.92 2yu5A20 PHE 13 HA 0.07 0.07 0.44 -0.75 4.62 4.44 2yu5A20 PHE 13 HB2 0.16 0.13 0.16 -0.04 3.15 3.56 2yu5A20 PHE 13 HB3 0.14 -0.00 -0.04 -0.04 3.06 3.11 2yu5A20 PHE 13 HD2 0.05 0.11 -0.05 -0.04 7.28 7.34 2yu5A20 PHE 13 HE2 0.01 0.06 -0.08 -0.04 7.38 7.32 2yu5A20 PHE 13 HZ 0.00 0.04 -0.03 -0.04 7.32 7.29 2yu5A20 LYS 14 H 0.11 0.26 0.30 -0.55 8.42 8.53 2yu5A20 LYS 14 HA 0.12 0.23 1.12 -0.75 4.32 5.03 2yu5A20 LYS 14 HB2 0.04 0.05 -0.04 -0.04 1.87 1.88 2yu5A20 LYS 14 HB3 0.04 0.01 0.02 -0.04 1.79 1.83 2yu5A20 LYS 14 HG2 0.02 0.13 -0.01 -0.04 1.46 1.56 2yu5A20 LYS 14 HG3 0.01 -0.06 -0.07 -0.04 1.46 1.30 2yu5A20 LYS 14 HD2 0.03 0.16 -0.06 -0.04 1.69 1.78 2yu5A20 LYS 14 HD3 0.01 -0.10 -0.04 -0.04 1.68 1.51 2yu5A20 LYS 14 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2yu5A20 LYS 14 HE3 0.00 -0.05 -0.05 -0.04 2.99 2.85 2yu5A20 CYS 15 H 0.14 0.64 0.21 -0.55 8.50 8.95 2yu5A20 CYS 15 HA 0.17 -0.03 0.44 -0.75 4.58 4.41 2yu5A20 CYS 15 HB2 0.31 -0.00 0.03 -0.04 2.97 3.27 2yu5A20 CYS 15 HB3 0.15 -0.04 0.05 -0.04 2.97 3.10 2yu5A20 SER 16 H 0.06 0.03 0.23 -0.55 8.46 8.23 2yu5A20 SER 16 HA 0.01 0.22 0.66 -0.75 4.49 4.64 2yu5A20 SER 16 HB2 0.02 -0.03 0.16 -0.04 3.95 4.06 2yu5A20 SER 16 HB3 -0.02 0.00 0.04 -0.04 3.93 3.91 2yu5A20 LYS 17 H -0.10 -0.05 0.10 -0.55 8.42 7.82 2yu5A20 LYS 17 HA -0.14 0.08 0.48 -0.75 4.32 3.99 2yu5A20 LYS 17 HB2 -1.06 -0.10 0.16 -0.04 1.87 0.83 2yu5A20 LYS 17 HB3 -0.70 0.02 0.07 -0.04 1.79 1.14 2yu5A20 LYS 17 HG2 -0.23 -0.07 0.13 -0.04 1.46 1.25 2yu5A20 LYS 17 HG3 -0.64 0.05 0.15 -0.04 1.46 0.98 2yu5A20 LYS 17 HD2 -0.20 0.01 0.10 -0.04 1.69 1.56 2yu5A20 LYS 17 HD3 -0.14 -0.04 0.09 -0.04 1.68 1.55 2yu5A20 LYS 17 HE2 -0.05 -0.06 0.06 -0.04 2.99 2.90 2yu5A20 LYS 17 HE3 0.01 0.14 0.12 -0.04 2.99 3.23 2yu5A20 CYS 18 H 0.02 -0.06 -0.14 -0.55 8.50 7.78 2yu5A20 CYS 18 HA 0.05 0.32 0.83 -0.75 4.58 5.02 2yu5A20 CYS 18 HB2 0.12 -0.08 0.10 -0.04 2.97 3.07 2yu5A20 CYS 18 HB3 0.21 0.05 -0.08 -0.04 2.97 3.10 2yu5A20 ASP 19 H 0.05 0.14 0.03 -0.55 8.40 8.07 2yu5A20 ASP 19 HA 0.01 0.30 0.70 -0.75 4.63 4.88 2yu5A20 ASP 19 HB2 0.01 -0.04 0.15 -0.04 2.71 2.79 2yu5A20 ASP 19 HB3 -0.01 -0.00 0.20 -0.04 2.70 2.85 2yu5A20 ARG 20 H 0.03 0.25 -0.51 -0.55 8.46 7.68 2yu5A20 ARG 20 HA -0.16 0.19 0.79 -0.75 4.34 4.40 2yu5A20 ARG 20 HB2 -0.05 -0.07 -0.00 -0.04 1.90 1.74 2yu5A20 ARG 20 HB3 -0.47 0.05 -0.06 -0.04 1.80 1.27 2yu5A20 ARG 20 HG2 -0.06 0.02 -0.14 -0.04 1.67 1.45 2yu5A20 ARG 20 HG3 -0.05 -0.01 -0.06 -0.04 1.67 1.51 2yu5A20 ARG 20 HD2 -0.29 -0.01 -0.01 -0.04 3.22 2.87 2yu5A20 ARG 20 HD3 -0.42 0.02 0.07 -0.04 3.22 2.85 2yu5A20 VAL 21 H -0.45 0.20 0.19 -0.55 8.24 7.63 2yu5A20 VAL 21 HA -0.05 0.35 1.05 -0.75 4.13 4.72 2yu5A20 VAL 21 HB -0.13 -0.04 -0.07 -0.04 2.12 1.83 2yu5A20 VAL 21 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 2yu5A20 VAL 21 HG23 -0.06 0.04 -0.36 -0.04 0.95 0.52 2yu5A20 PHE 22 H 0.21 0.70 0.29 -0.55 8.34 8.99 2yu5A20 PHE 22 HA 0.04 0.18 0.75 -0.75 4.62 4.84 2yu5A20 PHE 22 HB2 0.03 0.06 0.00 -0.04 3.15 3.20 2yu5A20 PHE 22 HB3 0.07 -0.14 0.08 -0.04 3.06 3.02 2yu5A20 PHE 22 HD2 0.03 -0.00 -0.20 -0.04 7.28 7.07 2yu5A20 PHE 22 HE2 -0.11 -0.01 -0.14 -0.04 7.38 7.08 2yu5A20 PHE 22 HZ -0.67 -0.00 -0.08 -0.04 7.32 6.53 2yu5A20 THR 23 H 0.24 0.18 0.12 -0.55 8.28 8.28 2yu5A20 THR 23 HA 0.19 0.21 0.81 -0.75 4.39 4.85 2yu5A20 THR 23 HB 0.10 0.05 0.06 -0.04 4.32 4.48 2yu5A20 THR 23 HG23 0.17 -0.01 0.02 -0.04 1.22 1.36 2yu5A20 GLN 24 H -0.21 0.19 -0.32 -0.55 8.47 7.59 2yu5A20 GLN 24 HA -0.97 0.18 0.44 -0.75 4.36 3.26 2yu5A20 GLN 24 HB2 -0.27 -0.01 -0.26 -0.04 2.15 1.57 2yu5A20 GLN 24 HB3 -0.65 -0.28 0.06 -0.04 2.02 1.10 2yu5A20 GLN 24 HG2 -0.25 0.03 0.28 -0.04 2.40 2.41 2yu5A20 GLN 24 HG3 -0.11 0.19 0.08 -0.04 2.39 2.51 2yu5A20 GLN 24 HE21 -0.09 0.07 0.07 -0.04 6.97 6.99 2yu5A20 GLN 24 HE22 -0.13 0.02 0.04 -0.04 7.69 7.59 2yu5A20 ARG 25 H -0.60 0.25 0.18 -0.55 8.46 7.74 2yu5A20 ARG 25 HA -0.22 0.18 0.66 -0.75 4.34 4.21 2yu5A20 ARG 25 HB2 0.14 0.06 0.09 -0.04 1.90 2.14 2yu5A20 ARG 25 HB3 -0.08 0.04 0.05 -0.04 1.80 1.77 2yu5A20 ARG 25 HG2 0.07 0.07 0.00 -0.04 1.67 1.78 2yu5A20 ARG 25 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 2yu5A20 ARG 25 HD2 0.25 -0.05 0.04 -0.04 3.22 3.42 2yu5A20 ARG 25 HD3 0.40 0.03 -0.01 -0.04 3.22 3.60 2yu5A20 ASN 26 H -0.42 0.07 0.01 -0.55 8.53 7.65 2yu5A20 ASN 26 HA -0.18 0.17 0.47 -0.75 4.76 4.46 2yu5A20 ASN 26 HB2 -0.26 0.06 0.10 -0.04 2.88 2.74 2yu5A20 ASN 26 HB3 -0.64 -0.03 0.07 -0.04 2.79 2.15 2yu5A20 ASN 26 HD21 -0.51 -0.04 -0.19 -0.04 7.03 6.25 2yu5A20 ASN 26 HD22 -0.00 0.05 -0.09 -0.04 7.74 7.66 2yu5A20 TYR 27 H -0.51 0.02 -0.34 -0.55 8.29 6.91 2yu5A20 TYR 27 HA -0.16 0.18 0.51 -0.75 4.56 4.33 2yu5A20 TYR 27 HB2 -0.14 -0.02 -0.03 -0.04 3.06 2.83 2yu5A20 TYR 27 HB3 -0.07 0.09 0.01 -0.04 2.98 2.97 2yu5A20 TYR 27 HD2 -0.05 -0.02 -0.11 -0.04 7.15 6.94 2yu5A20 TYR 27 HE2 -0.03 0.06 -0.06 -0.04 6.85 6.78 2yu5A20 LEU 28 H -0.32 0.08 -0.42 -0.55 8.37 7.17 2yu5A20 LEU 28 HA -1.31 0.11 0.35 -0.75 4.35 2.75 2yu5A20 LEU 28 HB2 -0.07 0.05 0.02 -0.04 1.64 1.60 2yu5A20 LEU 28 HB3 -0.10 0.04 0.13 -0.04 1.64 1.66 2yu5A20 LEU 28 HG 0.03 0.01 -0.29 -0.04 1.64 1.35 2yu5A20 LEU 28 HD13 0.20 -0.01 -0.13 -0.04 0.93 0.94 2yu5A20 LEU 28 HD23 0.23 0.02 -0.17 -0.04 0.89 0.94 2yu5A20 VAL 29 H -0.15 0.41 -0.23 -0.55 8.24 7.72 2yu5A20 VAL 29 HA -0.02 0.07 0.40 -0.75 4.13 3.82 2yu5A20 VAL 29 HB -0.06 0.06 0.12 -0.04 2.12 2.19 2yu5A20 VAL 29 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 2yu5A20 VAL 29 HG23 -0.04 -0.02 0.06 -0.04 0.95 0.92 2yu5A20 GLN 30 H -0.08 0.30 -0.25 -0.55 8.47 7.91 2yu5A20 GLN 30 HA -0.02 0.05 0.33 -0.75 4.36 3.97 2yu5A20 GLN 30 HB2 -0.02 0.10 0.07 -0.04 2.15 2.27 2yu5A20 GLN 30 HB3 0.01 0.01 0.02 -0.04 2.02 2.01 2yu5A20 GLN 30 HG2 -0.01 -0.05 0.07 -0.04 2.40 2.37 2yu5A20 GLN 30 HG3 0.03 0.06 0.09 -0.04 2.39 2.52 2yu5A20 GLN 30 HE21 0.05 -0.02 -0.01 -0.04 6.97 6.96 2yu5A20 GLN 30 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 2yu5A20 HIS 31 H -0.05 0.21 -0.75 -0.55 8.41 7.28 2yu5A20 HIS 31 HA -0.00 0.11 0.66 -0.75 4.63 4.64 2yu5A20 HIS 31 HB2 0.03 0.01 0.03 -0.04 3.26 3.30 2yu5A20 HIS 31 HB3 -0.20 0.12 0.09 -0.04 3.20 3.17 2yu5A20 HIS 31 HD2 0.32 -0.00 -0.25 -0.04 6.97 6.99 2yu5A20 HIS 31 HE1 0.11 0.01 -0.03 -0.04 7.75 7.80 2yu5A20 GLU 32 H 0.06 0.39 -0.01 -0.55 8.60 8.49 2yu5A20 GLU 32 HA 0.24 -0.01 0.54 -0.75 4.29 4.31 2yu5A20 GLU 32 HB2 0.04 0.05 0.20 -0.04 2.09 2.34 2yu5A20 GLU 32 HB3 0.07 -0.02 0.09 -0.04 1.99 2.09 2yu5A20 GLU 32 HG2 0.20 -0.08 0.03 -0.04 2.34 2.45 2yu5A20 GLU 32 HG3 0.06 -0.00 -0.20 -0.04 2.34 2.15 2yu5A20 ARG 33 H 0.01 0.43 -0.25 -0.55 8.46 8.09 2yu5A20 ARG 33 HA 0.01 0.13 0.50 -0.75 4.34 4.23 2yu5A20 ARG 33 HB2 -0.01 -0.01 -0.02 -0.04 1.90 1.82 2yu5A20 ARG 33 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.73 2yu5A20 ARG 33 HG2 -0.01 0.05 0.06 -0.04 1.67 1.73 2yu5A20 ARG 33 HG3 -0.03 0.06 -0.09 -0.04 1.67 1.58 2yu5A20 ARG 33 HD2 -0.01 -0.02 0.03 -0.04 3.22 3.18 2yu5A20 ARG 33 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2yu5A20 THR 34 H -0.07 0.16 -0.37 -0.55 8.28 7.44 2yu5A20 THR 34 HA -0.08 0.05 0.35 -0.75 4.39 3.96 2yu5A20 THR 34 HB -0.17 -0.07 0.09 -0.04 4.32 4.13 2yu5A20 THR 34 HG23 -0.08 -0.02 0.14 -0.04 1.22 1.21 2yu5A20 HIS 35 H -0.03 0.18 -0.66 -0.55 8.41 7.36 2yu5A20 HIS 35 HA -0.06 -0.06 0.49 -0.75 4.63 4.25 2yu5A20 HIS 35 HB2 -0.03 0.23 0.19 -0.04 3.26 3.61 2yu5A20 HIS 35 HB3 -0.02 -0.01 0.15 -0.04 3.20 3.29 2yu5A20 HIS 35 HD2 -0.11 0.13 0.11 -0.04 6.97 7.05 2yu5A20 HIS 35 HE1 0.06 -0.00 -0.06 -0.04 7.75 7.70 2yu5A20 ALA 36 H -0.02 0.33 0.31 -0.55 8.40 8.48 2yu5A20 ALA 36 HA 0.03 0.16 0.65 -0.75 4.34 4.42 2yu5A20 ALA 36 HB3 0.00 0.03 0.01 -0.04 1.41 1.41 2yu5A20 ARG 37 H 0.02 0.02 0.08 -0.55 8.46 8.03 2yu5A20 ARG 37 HA 0.01 0.24 0.95 -0.75 4.34 4.78 2yu5A20 ARG 37 HB2 -0.01 -0.09 0.17 -0.04 1.90 1.93 2yu5A20 ARG 37 HB3 -0.00 0.01 0.03 -0.04 1.80 1.79 2yu5A20 ARG 37 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 2yu5A20 ARG 37 HG3 -0.02 -0.02 -0.40 -0.04 1.67 1.19 2yu5A20 ARG 37 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 2yu5A20 ARG 37 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 2yu5A20 LYS 38 H 0.03 0.06 0.16 -0.55 8.42 8.12 2yu5A20 LYS 38 HA 0.03 0.22 0.88 -0.75 4.32 4.69 2yu5A20 LYS 38 HB2 0.03 -0.04 0.05 -0.04 1.87 1.87 2yu5A20 LYS 38 HB3 0.05 0.01 -0.12 -0.04 1.79 1.69 2yu5A20 LYS 38 HG2 0.02 0.03 -0.04 -0.04 1.46 1.44 2yu5A20 LYS 38 HG3 0.02 0.04 -0.05 -0.04 1.46 1.42 2yu5A20 LYS 38 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2yu5A20 LYS 38 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.57 2yu5A20 LYS 38 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 2yu5A20 LYS 38 HE3 0.02 0.05 -0.05 -0.04 2.99 2.97 2yu5A20 SER 39 H 0.03 0.22 0.02 -0.55 8.46 8.18 2yu5A20 SER 39 HA 0.03 0.14 0.92 -0.75 4.49 4.83 2yu5A20 SER 39 HB2 0.01 0.03 -0.02 -0.04 3.95 3.93 2yu5A20 SER 39 HB3 0.02 0.03 -0.13 -0.04 3.93 3.81 2yu5A20 GLY 40 H 0.02 0.15 0.06 -0.55 8.43 8.11 2yu5A20 GLY 40 HA2 0.01 0.15 0.37 -0.51 4.01 4.03 2yu5A20 GLY 40 HA3 0.01 0.05 0.46 -0.51 4.01 4.01 2yu5A20 PRO 41 HA 0.03 -0.01 0.33 -0.51 4.44 4.28 2yu5A20 PRO 41 HB2 0.04 0.03 -0.06 -0.04 2.28 2.25 2yu5A20 PRO 41 HB3 0.04 -0.02 0.00 -0.04 2.02 2.00 2yu5A20 PRO 41 HG2 0.05 0.08 0.05 -0.04 2.03 2.17 2yu5A20 PRO 41 HG3 0.09 -0.01 -0.01 -0.04 2.03 2.06 2yu5A20 PRO 41 HD2 0.03 0.25 0.19 -0.04 3.68 4.12 2yu5A20 PRO 41 HD3 0.06 0.01 -0.02 -0.04 3.65 3.66 2yu5A20 SER 42 H 0.02 0.04 0.11 -0.55 8.46 8.08 2yu5A20 SER 42 HA 0.01 -0.09 0.38 -0.75 4.49 4.03 2yu5A20 SER 42 HB2 0.02 0.11 -0.38 -0.04 3.95 3.65 2yu5A20 SER 42 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 2yu5A20 SER 43 H 0.01 -0.08 0.08 -0.55 8.46 7.93 2yu5A20 SER 43 HA 0.01 0.27 0.85 -0.75 4.49 4.86 2yu5A20 SER 43 HB2 0.01 0.13 -0.15 -0.04 3.95 3.90 2yu5A20 SER 43 HB3 0.01 -0.06 0.01 -0.04 3.93 3.84 2yu5A20 GLY 44 H 0.01 0.05 0.09 -0.55 8.43 8.03 2yu5A20 GLY 44 HA2 0.00 0.14 0.22 -0.51 4.01 3.87 2yu5A20 GLY 44 HA3 0.01 0.03 0.22 -0.51 4.01 3.76