============================================================================= 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 11.479 3.604 -9.204 -99.200 -91.000 PHE 22 1.000 7.596 1.219 -1.839 -99.200 -91.000 TYR 27 0.840 13.606 -3.217 -2.702 -99.200 -91.000 HIS 31 0.900 2.962 -0.405 -0.333 -99.200 -91.000 HIS 35 0.900 -1.991 -0.469 -1.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu5A16 GLY 1 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.67 2yu5A16 GLY 1 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.68 2yu5A16 SER 2 H -0.00 0.08 0.08 -0.55 8.46 8.08 2yu5A16 SER 2 HA -0.00 0.16 0.73 -0.75 4.49 4.63 2yu5A16 SER 2 HB2 -0.00 0.02 -0.04 -0.04 3.95 3.88 2yu5A16 SER 2 HB3 -0.00 -0.06 0.11 -0.04 3.93 3.94 2yu5A16 SER 3 H -0.00 -0.08 0.17 -0.55 8.46 8.01 2yu5A16 SER 3 HA -0.00 0.22 0.88 -0.75 4.49 4.83 2yu5A16 SER 3 HB2 -0.00 -0.08 0.06 -0.04 3.95 3.88 2yu5A16 SER 3 HB3 -0.00 0.07 -0.00 -0.04 3.93 3.96 2yu5A16 GLY 4 H -0.00 -0.11 0.14 -0.55 8.43 7.91 2yu5A16 GLY 4 HA2 -0.00 -0.05 0.39 -0.51 4.01 3.84 2yu5A16 GLY 4 HA3 -0.00 0.26 0.71 -0.51 4.01 4.47 2yu5A16 SER 5 H -0.00 0.16 0.14 -0.55 8.46 8.21 2yu5A16 SER 5 HA -0.00 0.24 0.92 -0.75 4.49 4.90 2yu5A16 SER 5 HB2 -0.00 -0.03 -0.05 -0.04 3.95 3.82 2yu5A16 SER 5 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 2yu5A16 SER 6 H -0.00 0.12 0.14 -0.55 8.46 8.17 2yu5A16 SER 6 HA -0.00 0.19 0.55 -0.75 4.49 4.48 2yu5A16 SER 6 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 2yu5A16 SER 6 HB3 -0.00 0.02 -0.03 -0.04 3.93 3.87 2yu5A16 GLY 7 H -0.00 -0.08 -0.08 -0.55 8.43 7.72 2yu5A16 GLY 7 HA2 -0.00 0.12 0.33 -0.51 4.01 3.95 2yu5A16 GLY 7 HA3 -0.01 -0.09 0.33 -0.51 4.01 3.73 2yu5A16 ALA 8 H -0.01 0.01 0.01 -0.55 8.40 7.86 2yu5A16 ALA 8 HA -0.00 -0.05 0.30 -0.75 4.34 3.83 2yu5A16 ALA 8 HB3 -0.00 0.07 -0.00 -0.04 1.41 1.43 2yu5A16 GLY 9 H -0.01 0.04 -0.08 -0.55 8.43 7.84 2yu5A16 GLY 9 HA2 0.00 0.24 0.79 -0.51 4.01 4.54 2yu5A16 GLY 9 HA3 -0.00 0.02 0.26 -0.51 4.01 3.78 2yu5A16 GLU 10 H 0.00 0.15 -0.04 -0.55 8.60 8.17 2yu5A16 GLU 10 HA -0.00 0.19 0.81 -0.75 4.29 4.54 2yu5A16 GLU 10 HB2 -0.00 -0.06 0.00 -0.04 2.09 1.99 2yu5A16 GLU 10 HB3 0.00 0.09 -0.04 -0.04 1.99 2.00 2yu5A16 GLU 10 HG2 -0.00 0.08 0.01 -0.04 2.34 2.39 2yu5A16 GLU 10 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 2yu5A16 ASN 11 H 0.02 0.22 0.11 -0.55 8.53 8.34 2yu5A16 ASN 11 HA 0.06 0.19 0.73 -0.75 4.76 4.98 2yu5A16 ASN 11 HB2 0.09 -0.07 -0.15 -0.04 2.88 2.71 2yu5A16 ASN 11 HB3 0.24 -0.02 0.05 -0.04 2.79 3.02 2yu5A16 ASN 11 HD21 0.05 -0.06 -0.49 -0.04 7.03 6.48 2yu5A16 ASN 11 HD22 0.07 -0.02 -0.13 -0.04 7.74 7.61 2yu5A16 PRO 12 HA -0.07 0.12 0.42 -0.51 4.44 4.40 2yu5A16 PRO 12 HB2 -0.39 0.03 -0.03 -0.04 2.28 1.85 2yu5A16 PRO 12 HB3 -0.14 0.05 0.09 -0.04 2.02 1.97 2yu5A16 PRO 12 HG2 -0.55 -0.03 0.09 -0.04 2.03 1.49 2yu5A16 PRO 12 HG3 -0.14 0.07 0.07 -0.04 2.03 1.99 2yu5A16 PRO 12 HD2 0.17 0.13 0.24 -0.04 3.68 4.17 2yu5A16 PRO 12 HD3 0.02 0.17 0.16 -0.04 3.65 3.97 2yu5A16 PHE 13 H 0.12 0.12 -0.09 -0.55 8.34 7.94 2yu5A16 PHE 13 HA 0.07 0.07 0.44 -0.75 4.62 4.45 2yu5A16 PHE 13 HB2 0.16 0.16 0.20 -0.04 3.15 3.63 2yu5A16 PHE 13 HB3 0.14 -0.00 -0.01 -0.04 3.06 3.15 2yu5A16 PHE 13 HD2 0.06 0.09 -0.04 -0.04 7.28 7.34 2yu5A16 PHE 13 HE2 0.02 0.04 -0.07 -0.04 7.38 7.33 2yu5A16 PHE 13 HZ 0.02 0.04 -0.04 -0.04 7.32 7.29 2yu5A16 LYS 14 H 0.10 0.30 0.33 -0.55 8.42 8.60 2yu5A16 LYS 14 HA 0.14 0.25 1.14 -0.75 4.32 5.09 2yu5A16 LYS 14 HB2 0.04 0.05 -0.02 -0.04 1.87 1.90 2yu5A16 LYS 14 HB3 0.05 0.02 0.03 -0.04 1.79 1.85 2yu5A16 LYS 14 HG2 0.03 0.13 -0.02 -0.04 1.46 1.55 2yu5A16 LYS 14 HG3 0.02 -0.08 -0.06 -0.04 1.46 1.30 2yu5A16 LYS 14 HD2 0.04 0.18 -0.05 -0.04 1.69 1.81 2yu5A16 LYS 14 HD3 0.03 -0.12 0.00 -0.04 1.68 1.54 2yu5A16 LYS 14 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2yu5A16 LYS 14 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2yu5A16 CYS 15 H 0.16 0.65 0.25 -0.55 8.50 9.01 2yu5A16 CYS 15 HA 0.17 -0.02 0.43 -0.75 4.58 4.42 2yu5A16 CYS 15 HB2 0.32 0.01 0.04 -0.04 2.97 3.31 2yu5A16 CYS 15 HB3 0.18 -0.03 0.04 -0.04 2.97 3.12 2yu5A16 SER 16 H 0.07 0.03 0.22 -0.55 8.46 8.24 2yu5A16 SER 16 HA 0.02 0.22 0.67 -0.75 4.49 4.64 2yu5A16 SER 16 HB2 0.02 -0.03 0.16 -0.04 3.95 4.06 2yu5A16 SER 16 HB3 -0.01 0.01 0.03 -0.04 3.93 3.91 2yu5A16 LYS 17 H -0.06 -0.06 0.09 -0.55 8.42 7.83 2yu5A16 LYS 17 HA -0.12 0.10 0.45 -0.75 4.32 4.00 2yu5A16 LYS 17 HB2 -0.85 -0.10 0.11 -0.04 1.87 1.00 2yu5A16 LYS 17 HB3 -0.59 0.04 0.02 -0.04 1.79 1.22 2yu5A16 LYS 17 HG2 -0.21 -0.07 0.09 -0.04 1.46 1.23 2yu5A16 LYS 17 HG3 -0.56 0.04 0.11 -0.04 1.46 1.01 2yu5A16 LYS 17 HD2 -0.40 -0.00 0.01 -0.04 1.69 1.25 2yu5A16 LYS 17 HD3 -0.17 -0.01 0.02 -0.04 1.68 1.47 2yu5A16 LYS 17 HE2 -0.07 -0.06 0.03 -0.04 2.99 2.85 2yu5A16 LYS 17 HE3 -0.05 0.13 0.10 -0.04 2.99 3.12 2yu5A16 CYS 18 H 0.07 -0.05 -0.14 -0.55 8.50 7.84 2yu5A16 CYS 18 HA 0.06 0.29 0.81 -0.75 4.58 4.99 2yu5A16 CYS 18 HB2 0.13 -0.09 0.08 -0.04 2.97 3.05 2yu5A16 CYS 18 HB3 0.22 0.06 -0.09 -0.04 2.97 3.12 2yu5A16 ASP 19 H 0.06 0.14 0.02 -0.55 8.40 8.07 2yu5A16 ASP 19 HA 0.03 0.30 0.74 -0.75 4.63 4.94 2yu5A16 ASP 19 HB2 0.02 -0.04 0.16 -0.04 2.71 2.81 2yu5A16 ASP 19 HB3 0.00 -0.01 0.20 -0.04 2.70 2.85 2yu5A16 ARG 20 H 0.05 0.30 -0.32 -0.55 8.46 7.93 2yu5A16 ARG 20 HA -0.15 0.21 0.92 -0.75 4.34 4.57 2yu5A16 ARG 20 HB2 -0.04 -0.07 -0.02 -0.04 1.90 1.73 2yu5A16 ARG 20 HB3 -0.46 0.06 -0.06 -0.04 1.80 1.30 2yu5A16 ARG 20 HG2 -0.09 0.08 -0.09 -0.04 1.67 1.52 2yu5A16 ARG 20 HG3 0.01 -0.02 -0.09 -0.04 1.67 1.52 2yu5A16 ARG 20 HD2 -0.45 0.00 -0.02 -0.04 3.22 2.71 2yu5A16 ARG 20 HD3 -0.30 0.03 0.05 -0.04 3.22 2.95 2yu5A16 VAL 21 H -0.41 0.20 0.21 -0.55 8.24 7.69 2yu5A16 VAL 21 HA -0.01 0.38 1.08 -0.75 4.13 4.83 2yu5A16 VAL 21 HB -0.12 -0.04 -0.01 -0.04 2.12 1.92 2yu5A16 VAL 21 HG13 0.06 -0.01 -0.05 -0.04 0.97 0.92 2yu5A16 VAL 21 HG23 -0.05 0.02 -0.32 -0.04 0.95 0.57 2yu5A16 PHE 22 H 0.23 0.65 0.29 -0.55 8.34 8.96 2yu5A16 PHE 22 HA 0.01 0.18 0.78 -0.75 4.62 4.83 2yu5A16 PHE 22 HB2 0.03 0.09 -0.01 -0.04 3.15 3.23 2yu5A16 PHE 22 HB3 0.06 -0.14 0.03 -0.04 3.06 2.97 2yu5A16 PHE 22 HD2 0.02 0.01 -0.20 -0.04 7.28 7.06 2yu5A16 PHE 22 HE2 -0.12 -0.02 -0.14 -0.04 7.38 7.06 2yu5A16 PHE 22 HZ -0.78 -0.01 -0.08 -0.04 7.32 6.42 2yu5A16 THR 23 H 0.19 0.18 0.11 -0.55 8.28 8.20 2yu5A16 THR 23 HA 0.15 0.20 0.72 -0.75 4.39 4.70 2yu5A16 THR 23 HB 0.07 0.06 0.06 -0.04 4.32 4.46 2yu5A16 THR 23 HG23 0.12 -0.01 0.01 -0.04 1.22 1.30 2yu5A16 GLN 24 H -0.15 0.20 -0.48 -0.55 8.47 7.49 2yu5A16 GLN 24 HA -0.81 0.18 0.44 -0.75 4.36 3.41 2yu5A16 GLN 24 HB2 -0.02 -0.02 -0.27 -0.04 2.15 1.81 2yu5A16 GLN 24 HB3 -0.41 -0.29 0.06 -0.04 2.02 1.34 2yu5A16 GLN 24 HG2 -0.19 0.07 0.29 -0.04 2.40 2.53 2yu5A16 GLN 24 HG3 -0.05 0.14 0.04 -0.04 2.39 2.48 2yu5A16 GLN 24 HE21 -0.27 0.02 0.00 -0.04 6.97 6.68 2yu5A16 GLN 24 HE22 -0.25 0.04 0.03 -0.04 7.69 7.47 2yu5A16 ARG 25 H -0.52 0.23 0.17 -0.55 8.46 7.78 2yu5A16 ARG 25 HA -0.16 0.20 0.62 -0.75 4.34 4.24 2yu5A16 ARG 25 HB2 0.14 0.05 0.09 -0.04 1.90 2.15 2yu5A16 ARG 25 HB3 -0.06 0.03 0.06 -0.04 1.80 1.78 2yu5A16 ARG 25 HG2 0.09 0.06 0.00 -0.04 1.67 1.78 2yu5A16 ARG 25 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 2yu5A16 ARG 25 HD2 0.36 -0.03 0.03 -0.04 3.22 3.54 2yu5A16 ARG 25 HD3 0.45 0.03 -0.01 -0.04 3.22 3.65 2yu5A16 ASN 26 H -0.32 0.08 0.02 -0.55 8.53 7.76 2yu5A16 ASN 26 HA -0.17 0.16 0.47 -0.75 4.76 4.47 2yu5A16 ASN 26 HB2 -0.50 -0.05 0.12 -0.04 2.88 2.41 2yu5A16 ASN 26 HB3 -0.32 0.09 -0.03 -0.04 2.79 2.50 2yu5A16 ASN 26 HD21 -0.20 -0.20 0.10 -0.04 7.03 6.69 2yu5A16 ASN 26 HD22 -0.12 0.10 0.02 -0.04 7.74 7.70 2yu5A16 TYR 27 H -0.45 0.06 -0.21 -0.55 8.29 7.14 2yu5A16 TYR 27 HA -0.15 0.12 0.33 -0.75 4.56 4.11 2yu5A16 TYR 27 HB2 -0.09 -0.03 -0.05 -0.04 3.06 2.84 2yu5A16 TYR 27 HB3 -0.00 0.09 0.00 -0.04 2.98 3.03 2yu5A16 TYR 27 HD2 -0.03 -0.02 -0.07 -0.04 7.15 6.98 2yu5A16 TYR 27 HE2 -0.02 0.06 -0.04 -0.04 6.85 6.80 2yu5A16 LEU 28 H -0.29 0.05 -0.78 -0.55 8.37 6.81 2yu5A16 LEU 28 HA -1.31 0.11 0.41 -0.75 4.35 2.80 2yu5A16 LEU 28 HB2 -0.08 0.04 -0.02 -0.04 1.64 1.54 2yu5A16 LEU 28 HB3 -0.09 0.09 0.10 -0.04 1.64 1.70 2yu5A16 LEU 28 HG 0.02 0.01 -0.30 -0.04 1.64 1.34 2yu5A16 LEU 28 HD13 0.16 -0.02 -0.13 -0.04 0.93 0.90 2yu5A16 LEU 28 HD23 0.23 0.02 -0.17 -0.04 0.89 0.93 2yu5A16 VAL 29 H -0.15 0.42 -0.11 -0.55 8.24 7.86 2yu5A16 VAL 29 HA -0.02 0.06 0.43 -0.75 4.13 3.84 2yu5A16 VAL 29 HB -0.07 0.06 0.21 -0.04 2.12 2.28 2yu5A16 VAL 29 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.84 2yu5A16 VAL 29 HG23 -0.04 -0.02 0.06 -0.04 0.95 0.91 2yu5A16 GLN 30 H -0.08 0.48 -0.08 -0.55 8.47 8.25 2yu5A16 GLN 30 HA -0.02 0.05 0.34 -0.75 4.36 3.97 2yu5A16 GLN 30 HB2 -0.00 0.07 0.03 -0.04 2.15 2.20 2yu5A16 GLN 30 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 2yu5A16 GLN 30 HG2 -0.03 -0.04 0.05 -0.04 2.40 2.34 2yu5A16 GLN 30 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.33 2yu5A16 GLN 30 HE21 0.05 -0.03 -0.04 -0.04 6.97 6.91 2yu5A16 GLN 30 HE22 0.02 0.01 -0.02 -0.04 7.69 7.67 2yu5A16 HIS 31 H -0.05 0.19 -0.79 -0.55 8.41 7.22 2yu5A16 HIS 31 HA -0.01 0.09 0.61 -0.75 4.63 4.57 2yu5A16 HIS 31 HB2 0.00 0.01 0.05 -0.04 3.26 3.28 2yu5A16 HIS 31 HB3 -0.25 0.13 0.10 -0.04 3.20 3.14 2yu5A16 HIS 31 HD2 0.30 -0.00 -0.25 -0.04 6.97 6.97 2yu5A16 HIS 31 HE1 0.08 0.01 -0.04 -0.04 7.75 7.76 2yu5A16 GLU 32 H 0.06 0.40 -0.04 -0.55 8.60 8.47 2yu5A16 GLU 32 HA 0.24 -0.02 0.51 -0.75 4.29 4.27 2yu5A16 GLU 32 HB2 0.04 0.07 0.24 -0.04 2.09 2.39 2yu5A16 GLU 32 HB3 0.06 -0.02 0.07 -0.04 1.99 2.06 2yu5A16 GLU 32 HG2 0.18 -0.12 0.06 -0.04 2.34 2.43 2yu5A16 GLU 32 HG3 0.08 0.13 -0.08 -0.04 2.34 2.43 2yu5A16 ARG 33 H 0.01 0.36 -0.29 -0.55 8.46 7.99 2yu5A16 ARG 33 HA 0.02 0.14 0.57 -0.75 4.34 4.32 2yu5A16 ARG 33 HB2 -0.01 -0.01 -0.02 -0.04 1.90 1.82 2yu5A16 ARG 33 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.73 2yu5A16 ARG 33 HG2 -0.01 0.05 0.09 -0.04 1.67 1.76 2yu5A16 ARG 33 HG3 -0.02 0.07 -0.04 -0.04 1.67 1.64 2yu5A16 ARG 33 HD2 -0.01 -0.04 -0.06 -0.04 3.22 3.07 2yu5A16 ARG 33 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 2yu5A16 THR 34 H -0.06 0.21 -0.22 -0.55 8.28 7.65 2yu5A16 THR 34 HA -0.06 0.01 0.32 -0.75 4.39 3.90 2yu5A16 THR 34 HB -0.15 -0.06 0.08 -0.04 4.32 4.15 2yu5A16 THR 34 HG23 -0.05 -0.03 0.11 -0.04 1.22 1.21 2yu5A16 HIS 35 H -0.04 0.12 -0.82 -0.55 8.41 7.13 2yu5A16 HIS 35 HA -0.07 -0.03 0.38 -0.75 4.63 4.15 2yu5A16 HIS 35 HB2 -0.05 0.23 0.10 -0.04 3.26 3.50 2yu5A16 HIS 35 HB3 -0.03 -0.05 0.04 -0.04 3.20 3.13 2yu5A16 HIS 35 HD2 -0.13 0.11 0.08 -0.04 6.97 6.99 2yu5A16 HIS 35 HE1 0.06 -0.02 -0.09 -0.04 7.75 7.66 2yu5A16 ALA 36 H -0.01 0.28 0.37 -0.55 8.40 8.49 2yu5A16 ALA 36 HA 0.03 0.15 0.87 -0.75 4.34 4.63 2yu5A16 ALA 36 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.34 2yu5A16 ARG 37 H 0.02 0.21 0.06 -0.55 8.46 8.19 2yu5A16 ARG 37 HA 0.01 0.18 0.98 -0.75 4.34 4.76 2yu5A16 ARG 37 HB2 0.02 -0.01 0.02 -0.04 1.90 1.88 2yu5A16 ARG 37 HB3 0.01 -0.06 0.09 -0.04 1.80 1.81 2yu5A16 ARG 37 HG2 0.02 0.06 0.04 -0.04 1.67 1.74 2yu5A16 ARG 37 HG3 0.03 -0.00 -0.06 -0.04 1.67 1.59 2yu5A16 ARG 37 HD2 0.01 -0.09 -0.02 -0.04 3.22 3.09 2yu5A16 ARG 37 HD3 0.01 0.07 -0.05 -0.04 3.22 3.21 2yu5A16 LYS 38 H 0.01 0.18 0.05 -0.55 8.42 8.10 2yu5A16 LYS 38 HA 0.00 0.11 0.55 -0.75 4.32 4.24 2yu5A16 LYS 38 HB2 0.00 0.03 0.08 -0.04 1.87 1.95 2yu5A16 LYS 38 HB3 0.00 0.01 0.04 -0.04 1.79 1.79 2yu5A16 LYS 38 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 2yu5A16 LYS 38 HG3 -0.00 0.01 -0.07 -0.04 1.46 1.36 2yu5A16 LYS 38 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 2yu5A16 LYS 38 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 2yu5A16 LYS 38 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2yu5A16 LYS 38 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2yu5A16 SER 39 H 0.00 0.13 0.15 -0.55 8.46 8.20 2yu5A16 SER 39 HA 0.00 0.02 0.34 -0.75 4.49 4.10 2yu5A16 SER 39 HB2 0.00 0.16 0.04 -0.04 3.95 4.12 2yu5A16 SER 39 HB3 0.00 -0.01 0.17 -0.04 3.93 4.05 2yu5A16 GLY 40 H 0.00 0.06 -0.35 -0.55 8.43 7.60 2yu5A16 GLY 40 HA2 0.00 0.20 0.79 -0.51 4.01 4.50 2yu5A16 GLY 40 HA3 0.01 0.03 0.18 -0.51 4.01 3.72 2yu5A16 PRO 41 HA 0.00 0.12 0.43 -0.51 4.44 4.49 2yu5A16 PRO 41 HB2 0.00 -0.02 0.01 -0.04 2.28 2.23 2yu5A16 PRO 41 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 2yu5A16 PRO 41 HG2 0.00 -0.06 0.12 -0.04 2.03 2.06 2yu5A16 PRO 41 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 2yu5A16 PRO 41 HD2 0.01 0.13 0.21 -0.04 3.68 3.98 2yu5A16 PRO 41 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 2yu5A16 SER 42 H 0.01 0.12 -0.10 -0.55 8.46 7.94 2yu5A16 SER 42 HA 0.01 0.04 0.25 -0.75 4.49 4.02 2yu5A16 SER 42 HB2 0.00 0.03 -0.40 -0.04 3.95 3.54 2yu5A16 SER 42 HB3 0.00 0.05 0.21 -0.04 3.93 4.15 2yu5A16 SER 43 H 0.00 -0.01 -0.36 -0.55 8.46 7.55 2yu5A16 SER 43 HA 0.00 0.14 0.54 -0.75 4.49 4.42 2yu5A16 SER 43 HB2 0.00 0.00 0.09 -0.04 3.95 4.01 2yu5A16 SER 43 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 2yu5A16 GLY 44 H 0.00 0.49 0.02 -0.55 8.43 8.40 2yu5A16 GLY 44 HA2 0.00 0.05 0.15 -0.51 4.01 3.70 2yu5A16 GLY 44 HA3 0.00 0.12 0.26 -0.51 4.01 3.88