============================================================================= 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 11.542 3.587 -9.215 -99.200 -91.000 PHE 22 1.000 7.792 1.071 -1.595 -99.200 -91.000 TYR 27 0.840 13.573 -3.283 -2.657 -99.200 -91.000 HIS 31 0.900 3.195 -0.388 -0.299 -99.200 -91.000 HIS 35 0.900 -1.854 -0.338 -0.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu5A1 GLY 1 HA2 -0.00 -0.06 0.14 -0.51 4.01 3.58 2yu5A1 GLY 1 HA3 -0.00 -0.02 0.20 -0.51 4.01 3.68 2yu5A1 SER 2 H -0.00 0.17 -0.00 -0.55 8.46 8.08 2yu5A1 SER 2 HA -0.00 0.17 0.92 -0.75 4.49 4.82 2yu5A1 SER 2 HB2 -0.00 0.05 -0.02 -0.04 3.95 3.94 2yu5A1 SER 2 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 2yu5A1 SER 3 H -0.00 0.30 0.09 -0.55 8.46 8.30 2yu5A1 SER 3 HA -0.00 0.16 0.62 -0.75 4.49 4.51 2yu5A1 SER 3 HB2 -0.00 0.03 -0.10 -0.04 3.95 3.83 2yu5A1 SER 3 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.96 2yu5A1 GLY 4 H -0.00 0.17 -0.02 -0.55 8.43 8.03 2yu5A1 GLY 4 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 2yu5A1 GLY 4 HA3 -0.00 0.14 0.62 -0.51 4.01 4.26 2yu5A1 SER 5 H -0.00 0.24 0.09 -0.55 8.46 8.24 2yu5A1 SER 5 HA -0.00 0.21 0.92 -0.75 4.49 4.87 2yu5A1 SER 5 HB2 -0.00 0.02 0.04 -0.04 3.95 3.96 2yu5A1 SER 5 HB3 -0.01 -0.12 0.03 -0.04 3.93 3.80 2yu5A1 SER 6 H -0.01 0.21 0.12 -0.55 8.46 8.24 2yu5A1 SER 6 HA -0.00 0.20 0.88 -0.75 4.49 4.82 2yu5A1 SER 6 HB2 -0.00 0.07 0.06 -0.04 3.95 4.03 2yu5A1 SER 6 HB3 -0.00 0.02 0.14 -0.04 3.93 4.05 2yu5A1 GLY 7 H -0.01 -0.05 -0.14 -0.55 8.43 7.69 2yu5A1 GLY 7 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.76 2yu5A1 GLY 7 HA3 -0.01 0.09 0.37 -0.51 4.01 3.95 2yu5A1 ALA 8 H -0.02 0.04 0.17 -0.55 8.40 8.04 2yu5A1 ALA 8 HA -0.02 0.01 0.46 -0.75 4.34 4.04 2yu5A1 ALA 8 HB3 -0.03 0.01 0.13 -0.04 1.41 1.47 2yu5A1 GLY 9 H -0.02 -0.01 0.12 -0.55 8.43 7.98 2yu5A1 GLY 9 HA2 -0.01 0.18 0.48 -0.51 4.01 4.15 2yu5A1 GLY 9 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.80 2yu5A1 GLU 10 H 0.00 0.19 0.16 -0.55 8.60 8.41 2yu5A1 GLU 10 HA -0.00 0.16 0.77 -0.75 4.29 4.46 2yu5A1 GLU 10 HB2 0.00 -0.04 0.01 -0.04 2.09 2.02 2yu5A1 GLU 10 HB3 0.00 0.02 -0.04 -0.04 1.99 1.93 2yu5A1 GLU 10 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 2yu5A1 GLU 10 HG3 -0.01 0.26 -0.27 -0.04 2.34 2.27 2yu5A1 ASN 11 H 0.02 0.28 0.10 -0.55 8.53 8.38 2yu5A1 ASN 11 HA 0.05 0.17 0.70 -0.75 4.76 4.93 2yu5A1 ASN 11 HB2 0.09 -0.07 -0.20 -0.04 2.88 2.66 2yu5A1 ASN 11 HB3 0.22 -0.04 0.04 -0.04 2.79 2.97 2yu5A1 ASN 11 HD21 0.05 -0.12 -0.49 -0.04 7.03 6.43 2yu5A1 ASN 11 HD22 0.07 -0.03 -0.07 -0.04 7.74 7.66 2yu5A1 PRO 12 HA -0.07 0.12 0.43 -0.51 4.44 4.42 2yu5A1 PRO 12 HB2 -0.37 0.03 -0.02 -0.04 2.28 1.88 2yu5A1 PRO 12 HB3 -0.14 0.05 0.09 -0.04 2.02 1.98 2yu5A1 PRO 12 HG2 -0.54 -0.03 0.09 -0.04 2.03 1.51 2yu5A1 PRO 12 HG3 -0.15 0.07 0.08 -0.04 2.03 1.98 2yu5A1 PRO 12 HD2 0.13 0.12 0.24 -0.04 3.68 4.13 2yu5A1 PRO 12 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 2yu5A1 PHE 13 H 0.09 0.11 -0.12 -0.55 8.34 7.87 2yu5A1 PHE 13 HA 0.07 0.08 0.44 -0.75 4.62 4.46 2yu5A1 PHE 13 HB2 0.14 0.18 0.20 -0.04 3.15 3.63 2yu5A1 PHE 13 HB3 0.14 0.01 0.01 -0.04 3.06 3.18 2yu5A1 PHE 13 HD2 0.06 0.09 -0.05 -0.04 7.28 7.34 2yu5A1 PHE 13 HE2 0.02 0.04 -0.07 -0.04 7.38 7.34 2yu5A1 PHE 13 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 2yu5A1 LYS 14 H 0.09 0.35 0.37 -0.55 8.42 8.67 2yu5A1 LYS 14 HA 0.13 0.25 1.05 -0.75 4.32 5.00 2yu5A1 LYS 14 HB2 0.04 0.05 0.04 -0.04 1.87 1.96 2yu5A1 LYS 14 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 2yu5A1 LYS 14 HG2 0.04 0.16 0.04 -0.04 1.46 1.65 2yu5A1 LYS 14 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 2yu5A1 LYS 14 HD2 0.04 0.18 -0.01 -0.04 1.69 1.86 2yu5A1 LYS 14 HD3 0.03 -0.12 0.05 -0.04 1.68 1.61 2yu5A1 LYS 14 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2yu5A1 LYS 14 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 2yu5A1 CYS 15 H 0.13 0.67 0.29 -0.55 8.50 9.04 2yu5A1 CYS 15 HA 0.19 0.02 0.58 -0.75 4.58 4.62 2yu5A1 CYS 15 HB2 0.35 0.00 -0.01 -0.04 2.97 3.27 2yu5A1 CYS 15 HB3 0.20 -0.11 0.01 -0.04 2.97 3.03 2yu5A1 SER 16 H 0.08 0.04 0.19 -0.55 8.46 8.23 2yu5A1 SER 16 HA 0.02 0.17 0.56 -0.75 4.49 4.50 2yu5A1 SER 16 HB2 0.03 -0.02 0.17 -0.04 3.95 4.09 2yu5A1 SER 16 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 2yu5A1 LYS 17 H -0.08 -0.03 0.09 -0.55 8.42 7.85 2yu5A1 LYS 17 HA -0.13 0.08 0.42 -0.75 4.32 3.93 2yu5A1 LYS 17 HB2 -0.99 -0.14 0.18 -0.04 1.87 0.87 2yu5A1 LYS 17 HB3 -0.64 0.02 0.06 -0.04 1.79 1.19 2yu5A1 LYS 17 HG2 -0.18 -0.06 0.15 -0.04 1.46 1.33 2yu5A1 LYS 17 HG3 -0.46 0.05 0.16 -0.04 1.46 1.17 2yu5A1 LYS 17 HD2 -0.22 -0.06 0.06 -0.04 1.69 1.42 2yu5A1 LYS 17 HD3 -0.15 0.00 0.07 -0.04 1.68 1.56 2yu5A1 LYS 17 HE2 -0.04 -0.01 0.10 -0.04 2.99 3.00 2yu5A1 LYS 17 HE3 0.01 0.18 0.09 -0.04 2.99 3.23 2yu5A1 CYS 18 H -0.04 -0.05 -0.09 -0.55 8.50 7.77 2yu5A1 CYS 18 HA 0.03 0.27 0.78 -0.75 4.58 4.91 2yu5A1 CYS 18 HB2 0.12 -0.07 0.11 -0.04 2.97 3.09 2yu5A1 CYS 18 HB3 0.20 0.02 -0.01 -0.04 2.97 3.14 2yu5A1 ASP 19 H 0.06 0.12 0.03 -0.55 8.40 8.07 2yu5A1 ASP 19 HA 0.03 0.32 0.83 -0.75 4.63 5.06 2yu5A1 ASP 19 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 2yu5A1 ASP 19 HB3 0.01 -0.04 0.23 -0.04 2.70 2.87 2yu5A1 ARG 20 H 0.07 0.24 -0.27 -0.55 8.46 7.95 2yu5A1 ARG 20 HA -0.12 0.22 0.90 -0.75 4.34 4.59 2yu5A1 ARG 20 HB2 0.05 -0.07 -0.02 -0.04 1.90 1.82 2yu5A1 ARG 20 HB3 -0.39 0.06 -0.05 -0.04 1.80 1.39 2yu5A1 ARG 20 HG2 -0.07 0.07 -0.09 -0.04 1.67 1.55 2yu5A1 ARG 20 HG3 0.05 -0.03 -0.07 -0.04 1.67 1.58 2yu5A1 ARG 20 HD2 -0.56 0.02 -0.00 -0.04 3.22 2.64 2yu5A1 ARG 20 HD3 -0.27 0.02 0.05 -0.04 3.22 2.98 2yu5A1 VAL 21 H -0.41 0.20 0.20 -0.55 8.24 7.68 2yu5A1 VAL 21 HA 0.02 0.39 0.98 -0.75 4.13 4.77 2yu5A1 VAL 21 HB -0.11 -0.05 -0.07 -0.04 2.12 1.85 2yu5A1 VAL 21 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 2yu5A1 VAL 21 HG23 -0.04 0.06 -0.34 -0.04 0.95 0.59 2yu5A1 PHE 22 H 0.24 0.61 0.26 -0.55 8.34 8.90 2yu5A1 PHE 22 HA 0.01 0.17 0.75 -0.75 4.62 4.80 2yu5A1 PHE 22 HB2 0.04 0.11 -0.02 -0.04 3.15 3.24 2yu5A1 PHE 22 HB3 0.07 -0.15 0.04 -0.04 3.06 2.97 2yu5A1 PHE 22 HD2 0.00 0.00 -0.21 -0.04 7.28 7.03 2yu5A1 PHE 22 HE2 -0.17 -0.02 -0.14 -0.04 7.38 7.01 2yu5A1 PHE 22 HZ -0.79 -0.01 -0.07 -0.04 7.32 6.41 2yu5A1 THR 23 H 0.20 0.18 0.10 -0.55 8.28 8.21 2yu5A1 THR 23 HA 0.15 0.20 0.71 -0.75 4.39 4.70 2yu5A1 THR 23 HB 0.07 0.04 0.06 -0.04 4.32 4.44 2yu5A1 THR 23 HG23 0.13 -0.01 0.01 -0.04 1.22 1.31 2yu5A1 GLN 24 H -0.11 0.20 -0.49 -0.55 8.47 7.53 2yu5A1 GLN 24 HA -0.80 0.18 0.44 -0.75 4.36 3.43 2yu5A1 GLN 24 HB2 -0.03 -0.02 -0.25 -0.04 2.15 1.80 2yu5A1 GLN 24 HB3 -0.42 -0.28 0.06 -0.04 2.02 1.34 2yu5A1 GLN 24 HG2 -0.19 0.10 0.30 -0.04 2.40 2.57 2yu5A1 GLN 24 HG3 -0.05 0.11 0.02 -0.04 2.39 2.42 2yu5A1 GLN 24 HE21 -0.22 0.03 0.01 -0.04 6.97 6.74 2yu5A1 GLN 24 HE22 -0.23 0.04 0.03 -0.04 7.69 7.49 2yu5A1 ARG 25 H -0.56 0.22 0.17 -0.55 8.46 7.74 2yu5A1 ARG 25 HA -0.18 0.21 0.62 -0.75 4.34 4.23 2yu5A1 ARG 25 HB2 0.12 0.05 0.10 -0.04 1.90 2.13 2yu5A1 ARG 25 HB3 -0.07 0.02 0.06 -0.04 1.80 1.77 2yu5A1 ARG 25 HG2 0.10 0.06 0.01 -0.04 1.67 1.79 2yu5A1 ARG 25 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 2yu5A1 ARG 25 HD2 0.38 -0.03 0.05 -0.04 3.22 3.58 2yu5A1 ARG 25 HD3 0.46 0.03 -0.00 -0.04 3.22 3.66 2yu5A1 ASN 26 H -0.32 0.08 0.02 -0.55 8.53 7.76 2yu5A1 ASN 26 HA -0.17 0.16 0.47 -0.75 4.76 4.47 2yu5A1 ASN 26 HB2 -0.50 -0.05 0.12 -0.04 2.88 2.40 2yu5A1 ASN 26 HB3 -0.32 0.09 -0.03 -0.04 2.79 2.50 2yu5A1 ASN 26 HD21 -0.13 0.01 0.03 -0.04 7.03 6.90 2yu5A1 ASN 26 HD22 -0.10 0.06 0.01 -0.04 7.74 7.67 2yu5A1 TYR 27 H -0.47 0.06 -0.20 -0.55 8.29 7.13 2yu5A1 TYR 27 HA -0.19 0.12 0.32 -0.75 4.56 4.05 2yu5A1 TYR 27 HB2 -0.14 -0.03 -0.05 -0.04 3.06 2.80 2yu5A1 TYR 27 HB3 -0.10 0.09 -0.00 -0.04 2.98 2.92 2yu5A1 TYR 27 HD2 -0.04 -0.02 -0.07 -0.04 7.15 6.98 2yu5A1 TYR 27 HE2 -0.02 0.05 -0.04 -0.04 6.85 6.80 2yu5A1 LEU 28 H -0.27 0.04 -0.82 -0.55 8.37 6.77 2yu5A1 LEU 28 HA -1.02 0.11 0.40 -0.75 4.35 3.08 2yu5A1 LEU 28 HB2 0.03 0.04 -0.03 -0.04 1.64 1.64 2yu5A1 LEU 28 HB3 -0.05 0.08 0.10 -0.04 1.64 1.73 2yu5A1 LEU 28 HG 0.07 -0.00 -0.29 -0.04 1.64 1.37 2yu5A1 LEU 28 HD13 0.21 -0.00 -0.23 -0.04 0.93 0.87 2yu5A1 LEU 28 HD23 0.25 0.06 -0.16 -0.04 0.89 0.99 2yu5A1 VAL 29 H -0.13 0.44 -0.08 -0.55 8.24 7.92 2yu5A1 VAL 29 HA -0.01 0.06 0.44 -0.75 4.13 3.87 2yu5A1 VAL 29 HB -0.07 0.05 0.22 -0.04 2.12 2.28 2yu5A1 VAL 29 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.85 2yu5A1 VAL 29 HG23 -0.03 -0.02 0.07 -0.04 0.95 0.93 2yu5A1 GLN 30 H -0.08 0.51 -0.05 -0.55 8.47 8.31 2yu5A1 GLN 30 HA -0.02 0.05 0.34 -0.75 4.36 3.97 2yu5A1 GLN 30 HB2 -0.02 0.06 0.02 -0.04 2.15 2.17 2yu5A1 GLN 30 HB3 -0.00 0.01 0.02 -0.04 2.02 2.01 2yu5A1 GLN 30 HG2 -0.04 -0.04 0.06 -0.04 2.40 2.34 2yu5A1 GLN 30 HG3 -0.01 -0.02 -0.03 -0.04 2.39 2.28 2yu5A1 GLN 30 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 2yu5A1 GLN 30 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2yu5A1 HIS 31 H -0.06 0.18 -0.84 -0.55 8.41 7.14 2yu5A1 HIS 31 HA -0.03 0.09 0.59 -0.75 4.63 4.52 2yu5A1 HIS 31 HB2 -0.10 0.02 0.06 -0.04 3.26 3.21 2yu5A1 HIS 31 HB3 -0.26 0.15 0.11 -0.04 3.20 3.16 2yu5A1 HIS 31 HD2 0.31 -0.00 -0.20 -0.04 6.97 7.03 2yu5A1 HIS 31 HE1 0.08 0.01 -0.02 -0.04 7.75 7.77 2yu5A1 GLU 32 H 0.05 0.41 -0.05 -0.55 8.60 8.47 2yu5A1 GLU 32 HA 0.20 -0.01 0.58 -0.75 4.29 4.31 2yu5A1 GLU 32 HB2 0.04 0.09 0.21 -0.04 2.09 2.40 2yu5A1 GLU 32 HB3 0.07 -0.04 0.12 -0.04 1.99 2.10 2yu5A1 GLU 32 HG2 0.22 -0.07 0.04 -0.04 2.34 2.48 2yu5A1 GLU 32 HG3 0.08 0.04 -0.09 -0.04 2.34 2.33 2yu5A1 ARG 33 H -0.00 0.41 -0.19 -0.55 8.46 8.12 2yu5A1 ARG 33 HA 0.01 0.12 0.52 -0.75 4.34 4.24 2yu5A1 ARG 33 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.85 2yu5A1 ARG 33 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 2yu5A1 ARG 33 HG2 -0.02 -0.02 0.11 -0.04 1.67 1.70 2yu5A1 ARG 33 HG3 -0.03 0.09 -0.09 -0.04 1.67 1.60 2yu5A1 ARG 33 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2yu5A1 ARG 33 HD3 -0.02 -0.08 0.02 -0.04 3.22 3.10 2yu5A1 THR 34 H -0.08 0.17 -0.37 -0.55 8.28 7.45 2yu5A1 THR 34 HA -0.06 0.06 0.37 -0.75 4.39 4.00 2yu5A1 THR 34 HB -0.14 -0.07 0.07 -0.04 4.32 4.14 2yu5A1 THR 34 HG23 -0.05 -0.02 0.09 -0.04 1.22 1.19 2yu5A1 HIS 35 H -0.06 0.17 -0.60 -0.55 8.41 7.37 2yu5A1 HIS 35 HA -0.07 -0.06 0.43 -0.75 4.63 4.17 2yu5A1 HIS 35 HB2 -0.06 0.26 0.20 -0.04 3.26 3.63 2yu5A1 HIS 35 HB3 -0.03 -0.06 0.14 -0.04 3.20 3.21 2yu5A1 HIS 35 HD2 -0.16 0.07 0.10 -0.04 6.97 6.94 2yu5A1 HIS 35 HE1 0.04 0.00 -0.02 -0.04 7.75 7.73 2yu5A1 ALA 36 H 0.00 0.24 0.31 -0.55 8.40 8.41 2yu5A1 ALA 36 HA 0.03 0.22 0.80 -0.75 4.34 4.63 2yu5A1 ALA 36 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 2yu5A1 ARG 37 H 0.06 0.02 0.00 -0.55 8.46 7.99 2yu5A1 ARG 37 HA 0.02 0.20 0.76 -0.75 4.34 4.56 2yu5A1 ARG 37 HB2 0.06 -0.04 0.09 -0.04 1.90 1.97 2yu5A1 ARG 37 HB3 0.03 0.03 0.03 -0.04 1.80 1.85 2yu5A1 ARG 37 HG2 0.01 0.04 0.01 -0.04 1.67 1.68 2yu5A1 ARG 37 HG3 0.01 -0.06 -0.07 -0.04 1.67 1.51 2yu5A1 ARG 37 HD2 0.07 -0.04 0.03 -0.04 3.22 3.24 2yu5A1 ARG 37 HD3 0.04 0.01 0.00 -0.04 3.22 3.24 2yu5A1 LYS 38 H 0.04 -0.04 0.01 -0.55 8.42 7.88 2yu5A1 LYS 38 HA 0.02 0.07 0.50 -0.75 4.32 4.16 2yu5A1 LYS 38 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 2yu5A1 LYS 38 HB3 0.01 0.10 0.03 -0.04 1.79 1.88 2yu5A1 LYS 38 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 2yu5A1 LYS 38 HG3 0.02 -0.08 0.06 -0.04 1.46 1.42 2yu5A1 LYS 38 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 2yu5A1 LYS 38 HD3 -0.00 0.08 0.05 -0.04 1.68 1.77 2yu5A1 LYS 38 HE2 -0.00 0.01 0.05 -0.04 2.99 3.00 2yu5A1 LYS 38 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2yu5A1 SER 39 H 0.01 0.23 0.19 -0.55 8.46 8.34 2yu5A1 SER 39 HA 0.01 0.05 0.68 -0.75 4.49 4.47 2yu5A1 SER 39 HB2 0.01 0.11 -0.28 -0.04 3.95 3.75 2yu5A1 SER 39 HB3 0.01 0.01 0.03 -0.04 3.93 3.93 2yu5A1 GLY 40 H 0.00 0.10 0.09 -0.55 8.43 8.08 2yu5A1 GLY 40 HA2 0.00 0.01 0.33 -0.51 4.01 3.84 2yu5A1 GLY 40 HA3 0.00 0.20 0.69 -0.51 4.01 4.40 2yu5A1 PRO 41 HA 0.00 0.04 0.39 -0.51 4.44 4.37 2yu5A1 PRO 41 HB2 0.00 0.03 0.19 -0.04 2.28 2.47 2yu5A1 PRO 41 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2yu5A1 PRO 41 HG2 0.00 0.05 0.14 -0.04 2.03 2.19 2yu5A1 PRO 41 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 2yu5A1 PRO 41 HD2 0.00 0.14 0.19 -0.04 3.68 3.97 2yu5A1 PRO 41 HD3 0.00 0.09 0.17 -0.04 3.65 3.86 2yu5A1 SER 42 H 0.00 0.43 0.15 -0.55 8.46 8.50 2yu5A1 SER 42 HA 0.00 0.08 0.66 -0.75 4.49 4.47 2yu5A1 SER 42 HB2 0.00 0.06 -0.32 -0.04 3.95 3.66 2yu5A1 SER 42 HB3 0.00 0.00 0.00 -0.04 3.93 3.90 2yu5A1 SER 43 H 0.00 0.29 0.13 -0.55 8.46 8.33 2yu5A1 SER 43 HA 0.00 0.09 0.40 -0.75 4.49 4.23 2yu5A1 SER 43 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 2yu5A1 SER 43 HB3 -0.00 0.18 0.13 -0.04 3.93 4.19 2yu5A1 GLY 44 H -0.00 0.30 0.06 -0.55 8.43 8.24 2yu5A1 GLY 44 HA2 0.00 0.16 0.39 -0.51 4.01 4.05 2yu5A1 GLY 44 HA3 0.00 0.08 0.16 -0.51 4.01 3.74