============================================================================= 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 -4.501 11.655 -4.325 -99.200 -91.000 PHE 22 1.000 -4.871 4.844 1.480 -99.200 -91.000 HIS 27 0.900 -1.276 10.330 3.795 -99.200 -91.000 HIS 31 0.900 -3.063 0.386 1.010 -99.200 -91.000 HIS 35 0.900 -2.283 -4.608 -1.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu8A11 GLY 1 HA2 -0.00 0.01 0.18 -0.51 4.01 3.68 2yu8A11 GLY 1 HA3 -0.00 -0.08 0.18 -0.51 4.01 3.60 2yu8A11 SER 2 H -0.00 0.12 0.07 -0.55 8.46 8.10 2yu8A11 SER 2 HA -0.00 -0.02 0.28 -0.75 4.49 3.99 2yu8A11 SER 2 HB2 -0.00 0.19 -0.09 -0.04 3.95 4.01 2yu8A11 SER 2 HB3 -0.00 -0.04 0.17 -0.04 3.93 4.01 2yu8A11 SER 3 H -0.00 0.03 -0.30 -0.55 8.46 7.65 2yu8A11 SER 3 HA -0.00 0.20 0.84 -0.75 4.49 4.77 2yu8A11 SER 3 HB2 -0.00 0.09 -0.08 -0.04 3.95 3.92 2yu8A11 SER 3 HB3 -0.00 -0.06 0.10 -0.04 3.93 3.93 2yu8A11 GLY 4 H -0.01 0.35 0.12 -0.55 8.43 8.35 2yu8A11 GLY 4 HA2 -0.00 0.12 0.61 -0.51 4.01 4.23 2yu8A11 GLY 4 HA3 -0.00 0.04 0.19 -0.51 4.01 3.73 2yu8A11 SER 5 H -0.00 0.12 0.11 -0.55 8.46 8.14 2yu8A11 SER 5 HA -0.00 0.05 0.49 -0.75 4.49 4.27 2yu8A11 SER 5 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 2yu8A11 SER 5 HB3 -0.00 -0.01 0.17 -0.04 3.93 4.05 2yu8A11 SER 6 H -0.01 0.22 0.30 -0.55 8.46 8.43 2yu8A11 SER 6 HA -0.01 0.16 0.89 -0.75 4.49 4.77 2yu8A11 SER 6 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.90 2yu8A11 SER 6 HB3 -0.01 0.11 -0.13 -0.04 3.93 3.85 2yu8A11 GLY 7 H -0.02 0.19 0.06 -0.55 8.43 8.12 2yu8A11 GLY 7 HA2 -0.01 0.18 0.73 -0.51 4.01 4.40 2yu8A11 GLY 7 HA3 -0.01 -0.01 0.39 -0.51 4.01 3.87 2yu8A11 THR 8 H -0.03 0.35 -0.38 -0.55 8.28 7.67 2yu8A11 THR 8 HA -0.10 0.21 0.92 -0.75 4.39 4.68 2yu8A11 THR 8 HB -0.04 0.01 0.14 -0.04 4.32 4.38 2yu8A11 THR 8 HG23 -0.07 0.01 0.00 -0.04 1.22 1.13 2yu8A11 GLY 9 H -0.04 0.17 -0.13 -0.55 8.43 7.88 2yu8A11 GLY 9 HA2 -0.02 0.24 0.83 -0.51 4.01 4.55 2yu8A11 GLY 9 HA3 -0.01 -0.00 0.25 -0.51 4.01 3.74 2yu8A11 GLU 10 H -0.01 0.14 0.10 -0.55 8.60 8.28 2yu8A11 GLU 10 HA -0.01 0.15 0.73 -0.75 4.29 4.41 2yu8A11 GLU 10 HB2 -0.01 0.04 0.00 -0.04 2.09 2.08 2yu8A11 GLU 10 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 2yu8A11 GLU 10 HG2 -0.00 -0.06 0.19 -0.04 2.34 2.42 2yu8A11 GLU 10 HG3 -0.01 0.01 0.05 -0.04 2.34 2.36 2yu8A11 LYS 11 H 0.00 0.30 0.17 -0.55 8.42 8.34 2yu8A11 LYS 11 HA -0.00 0.18 0.75 -0.75 4.32 4.50 2yu8A11 LYS 11 HB2 0.08 0.02 -0.06 -0.04 1.87 1.87 2yu8A11 LYS 11 HB3 0.14 -0.08 0.12 -0.04 1.79 1.92 2yu8A11 LYS 11 HG2 0.04 0.03 -0.50 -0.04 1.46 0.99 2yu8A11 LYS 11 HG3 0.11 -0.06 -0.18 -0.04 1.46 1.29 2yu8A11 LYS 11 HD2 0.03 0.03 0.18 -0.04 1.69 1.89 2yu8A11 LYS 11 HD3 0.06 -0.03 0.04 -0.04 1.68 1.71 2yu8A11 LYS 11 HE2 0.17 -0.06 0.14 -0.04 2.99 3.20 2yu8A11 LYS 11 HE3 0.31 -0.02 0.09 -0.04 2.99 3.33 2yu8A11 PRO 12 HA -0.13 0.11 0.40 -0.51 4.44 4.31 2yu8A11 PRO 12 HB2 -0.47 0.01 0.02 -0.04 2.28 1.81 2yu8A11 PRO 12 HB3 -0.21 0.04 0.10 -0.04 2.02 1.91 2yu8A11 PRO 12 HG2 -1.02 0.01 -0.00 -0.04 2.03 0.97 2yu8A11 PRO 12 HG3 -0.27 0.05 0.06 -0.04 2.03 1.83 2yu8A11 PRO 12 HD2 -0.06 0.13 0.23 -0.04 3.68 3.94 2yu8A11 PRO 12 HD3 -0.09 0.16 0.17 -0.04 3.65 3.85 2yu8A11 TYR 13 H -0.04 0.11 -0.48 -0.55 8.29 7.33 2yu8A11 TYR 13 HA 0.05 0.16 0.81 -0.75 4.56 4.83 2yu8A11 TYR 13 HB2 0.12 0.14 0.04 -0.04 3.06 3.32 2yu8A11 TYR 13 HB3 0.09 -0.01 -0.08 -0.04 2.98 2.94 2yu8A11 TYR 13 HD2 0.02 0.11 -0.17 -0.04 7.15 7.08 2yu8A11 TYR 13 HE2 -0.01 0.07 -0.06 -0.04 6.85 6.81 2yu8A11 LYS 14 H 0.12 0.30 0.13 -0.55 8.42 8.41 2yu8A11 LYS 14 HA 0.16 0.21 1.09 -0.75 4.32 5.03 2yu8A11 LYS 14 HB2 0.04 0.04 -0.05 -0.04 1.87 1.87 2yu8A11 LYS 14 HB3 0.04 -0.03 -0.05 -0.04 1.79 1.72 2yu8A11 LYS 14 HG2 0.05 -0.11 -0.54 -0.04 1.46 0.82 2yu8A11 LYS 14 HG3 0.05 0.14 -0.04 -0.04 1.46 1.57 2yu8A11 LYS 14 HD2 0.02 -0.03 -0.10 -0.04 1.69 1.53 2yu8A11 LYS 14 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.52 2yu8A11 LYS 14 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 2yu8A11 LYS 14 HE3 0.01 0.10 -0.24 -0.04 2.99 2.82 2yu8A11 CYS 15 H 0.15 0.72 0.24 -0.55 8.50 9.06 2yu8A11 CYS 15 HA 0.14 0.15 0.72 -0.75 4.58 4.84 2yu8A11 CYS 15 HB2 0.38 0.12 0.08 -0.04 2.97 3.52 2yu8A11 CYS 15 HB3 0.23 -0.33 0.31 -0.04 2.97 3.14 2yu8A11 ASN 16 H 0.04 0.23 0.18 -0.55 8.53 8.43 2yu8A11 ASN 16 HA 0.02 0.19 0.50 -0.75 4.76 4.72 2yu8A11 ASN 16 HB2 -0.00 -0.01 0.11 -0.04 2.88 2.93 2yu8A11 ASN 16 HB3 -0.00 0.04 0.18 -0.04 2.79 2.97 2yu8A11 ASN 16 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 2yu8A11 ASN 16 HD22 0.02 0.02 0.02 -0.04 7.74 7.75 2yu8A11 GLU 17 H -0.01 -0.17 -0.70 -0.55 8.60 7.17 2yu8A11 GLU 17 HA -0.12 0.27 0.86 -0.75 4.29 4.54 2yu8A11 GLU 17 HB2 -0.84 -0.08 0.04 -0.04 2.09 1.16 2yu8A11 GLU 17 HB3 -0.82 0.10 0.03 -0.04 1.99 1.26 2yu8A11 GLU 17 HG2 -0.16 -0.21 -0.06 -0.04 2.34 1.87 2yu8A11 GLU 17 HG3 -0.48 0.06 0.01 -0.04 2.34 1.89 2yu8A11 CYS 18 H 0.10 -0.19 0.05 -0.55 8.50 7.91 2yu8A11 CYS 18 HA 0.12 0.29 0.92 -0.75 4.58 5.16 2yu8A11 CYS 18 HB2 0.15 0.07 -0.02 -0.04 2.97 3.14 2yu8A11 CYS 18 HB3 0.35 0.06 -0.04 -0.04 2.97 3.30 2yu8A11 GLY 19 H 0.12 -0.24 0.24 -0.55 8.43 8.01 2yu8A11 GLY 19 HA2 0.04 0.16 0.34 -0.51 4.01 4.04 2yu8A11 GLY 19 HA3 0.04 0.24 0.95 -0.51 4.01 4.73 2yu8A11 LYS 20 H 0.10 -0.21 0.28 -0.55 8.42 8.03 2yu8A11 LYS 20 HA -0.09 0.25 0.73 -0.75 4.32 4.45 2yu8A11 LYS 20 HB2 -0.01 -0.12 0.14 -0.04 1.87 1.84 2yu8A11 LYS 20 HB3 -0.44 0.08 0.10 -0.04 1.79 1.49 2yu8A11 LYS 20 HG2 -0.10 0.09 0.03 -0.04 1.46 1.44 2yu8A11 LYS 20 HG3 0.04 -0.04 -0.04 -0.04 1.46 1.38 2yu8A11 LYS 20 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.65 2yu8A11 LYS 20 HD3 -0.32 0.02 0.03 -0.04 1.68 1.37 2yu8A11 LYS 20 HE2 -0.03 0.00 0.00 -0.04 2.99 2.93 2yu8A11 LYS 20 HE3 -0.08 0.03 0.01 -0.04 2.99 2.90 2yu8A11 VAL 21 H -0.39 0.23 0.27 -0.55 8.24 7.81 2yu8A11 VAL 21 HA 0.03 0.24 1.09 -0.75 4.13 4.74 2yu8A11 VAL 21 HB -0.11 -0.01 0.09 -0.04 2.12 2.04 2yu8A11 VAL 21 HG13 0.04 0.01 0.04 -0.04 0.97 1.02 2yu8A11 VAL 21 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 2yu8A11 PHE 22 H 0.24 0.80 0.36 -0.55 8.34 9.19 2yu8A11 PHE 22 HA 0.04 0.23 0.86 -0.75 4.62 4.99 2yu8A11 PHE 22 HB2 0.04 0.11 0.02 -0.04 3.15 3.27 2yu8A11 PHE 22 HB3 0.07 -0.20 0.15 -0.04 3.06 3.04 2yu8A11 PHE 22 HD2 0.03 0.00 -0.17 -0.04 7.28 7.09 2yu8A11 PHE 22 HE2 -0.18 -0.03 -0.11 -0.04 7.38 7.01 2yu8A11 PHE 22 HZ -0.92 0.01 -0.06 -0.04 7.32 6.31 2yu8A11 THR 23 H 0.24 0.14 0.19 -0.55 8.28 8.30 2yu8A11 THR 23 HA 0.18 0.20 0.71 -0.75 4.39 4.72 2yu8A11 THR 23 HB 0.09 0.04 0.05 -0.04 4.32 4.46 2yu8A11 THR 23 HG23 0.14 -0.02 0.02 -0.04 1.22 1.31 2yu8A11 GLN 24 H -0.02 0.05 -0.03 -0.55 8.47 7.92 2yu8A11 GLN 24 HA -0.60 0.29 0.87 -0.75 4.36 4.16 2yu8A11 GLN 24 HB2 -1.23 -0.08 0.03 -0.04 2.15 0.83 2yu8A11 GLN 24 HB3 -0.64 -0.10 0.11 -0.04 2.02 1.34 2yu8A11 GLN 24 HG2 -0.16 -0.01 -0.51 -0.04 2.40 1.68 2yu8A11 GLN 24 HG3 -0.37 0.03 -0.05 -0.04 2.39 1.97 2yu8A11 GLN 24 HE21 -0.16 -0.02 0.02 -0.04 6.97 6.76 2yu8A11 GLN 24 HE22 -0.09 0.05 0.03 -0.04 7.69 7.64 2yu8A11 ASN 25 H -0.69 0.21 0.14 -0.55 8.53 7.65 2yu8A11 ASN 25 HA -0.40 0.18 0.52 -0.75 4.76 4.30 2yu8A11 ASN 25 HB2 -0.12 0.09 0.07 -0.04 2.88 2.88 2yu8A11 ASN 25 HB3 -0.21 -0.03 0.15 -0.04 2.79 2.66 2yu8A11 ASN 25 HD21 -0.06 -0.04 -0.08 -0.04 7.03 6.81 2yu8A11 ASN 25 HD22 -0.02 0.05 -0.08 -0.04 7.74 7.65 2yu8A11 SER 26 H -0.30 0.10 0.04 -0.55 8.46 7.75 2yu8A11 SER 26 HA -0.09 0.13 0.38 -0.75 4.49 4.15 2yu8A11 SER 26 HB2 -0.19 -0.07 0.12 -0.04 3.95 3.76 2yu8A11 SER 26 HB3 -0.02 0.09 -0.03 -0.04 3.93 3.93 2yu8A11 HIS 27 H -0.37 0.04 -0.24 -0.55 8.41 7.30 2yu8A11 HIS 27 HA -0.16 0.10 0.30 -0.75 4.63 4.11 2yu8A11 HIS 27 HB2 -0.20 0.01 -0.00 -0.04 3.26 3.03 2yu8A11 HIS 27 HB3 -0.14 0.09 0.01 -0.04 3.20 3.11 2yu8A11 HIS 27 HD2 -0.07 -0.01 -0.04 -0.04 6.97 6.80 2yu8A11 HIS 27 HE1 -0.00 0.06 -0.01 -0.04 7.75 7.75 2yu8A11 LEU 28 H -0.31 0.19 -0.51 -0.55 8.37 7.19 2yu8A11 LEU 28 HA -1.02 0.02 0.33 -0.75 4.35 2.92 2yu8A11 LEU 28 HB2 -0.03 -0.01 -0.06 -0.04 1.64 1.51 2yu8A11 LEU 28 HB3 -0.10 0.15 0.14 -0.04 1.64 1.79 2yu8A11 LEU 28 HG 0.03 0.04 -0.37 -0.04 1.64 1.29 2yu8A11 LEU 28 HD13 0.22 -0.02 -0.24 -0.04 0.93 0.85 2yu8A11 LEU 28 HD23 0.18 0.03 -0.15 -0.04 0.89 0.91 2yu8A11 ALA 29 H -0.12 0.56 -0.05 -0.55 8.40 8.24 2yu8A11 ALA 29 HA -0.02 0.01 0.39 -0.75 4.34 3.97 2yu8A11 ALA 29 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 2yu8A11 ARG 30 H -0.06 0.63 -0.08 -0.55 8.46 8.40 2yu8A11 ARG 30 HA -0.02 0.05 0.39 -0.75 4.34 4.01 2yu8A11 ARG 30 HB2 -0.02 -0.01 0.01 -0.04 1.90 1.85 2yu8A11 ARG 30 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 2yu8A11 ARG 30 HG2 -0.04 0.09 0.14 -0.04 1.67 1.81 2yu8A11 ARG 30 HG3 -0.05 0.12 0.03 -0.04 1.67 1.74 2yu8A11 ARG 30 HD2 -0.04 -0.06 0.00 -0.04 3.22 3.08 2yu8A11 ARG 30 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.14 2yu8A11 HIS 31 H -0.06 0.48 -0.27 -0.55 8.41 8.01 2yu8A11 HIS 31 HA -0.02 0.01 0.40 -0.75 4.63 4.27 2yu8A11 HIS 31 HB2 -0.16 -0.03 0.09 -0.04 3.26 3.12 2yu8A11 HIS 31 HB3 -0.36 0.15 0.24 -0.04 3.20 3.19 2yu8A11 HIS 31 HD2 0.19 0.02 -0.00 -0.04 6.97 7.12 2yu8A11 HIS 31 HE1 0.34 -0.14 -0.03 -0.04 7.75 7.87 2yu8A11 ARG 32 H 0.03 0.58 -0.08 -0.55 8.46 8.43 2yu8A11 ARG 32 HA -0.00 -0.09 0.31 -0.75 4.34 3.80 2yu8A11 ARG 32 HB2 -0.00 0.30 0.10 -0.04 1.90 2.26 2yu8A11 ARG 32 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.76 2yu8A11 ARG 32 HG2 0.04 -0.16 0.07 -0.04 1.67 1.58 2yu8A11 ARG 32 HG3 0.09 0.21 0.11 -0.04 1.67 2.04 2yu8A11 ARG 32 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 2yu8A11 ARG 32 HD3 0.01 0.09 0.06 -0.04 3.22 3.33 2yu8A11 ARG 33 H -0.05 0.31 -1.02 -0.55 8.46 7.15 2yu8A11 ARG 33 HA -0.02 0.10 0.39 -0.75 4.34 4.06 2yu8A11 ARG 33 HB2 -0.04 0.15 0.20 -0.04 1.90 2.17 2yu8A11 ARG 33 HB3 -0.03 -0.08 0.00 -0.04 1.80 1.66 2yu8A11 ARG 33 HG2 -0.02 -0.03 0.10 -0.04 1.67 1.69 2yu8A11 ARG 33 HG3 -0.02 0.07 0.17 -0.04 1.67 1.85 2yu8A11 ARG 33 HD2 -0.01 -0.10 0.05 -0.04 3.22 3.13 2yu8A11 ARG 33 HD3 -0.02 0.00 0.08 -0.04 3.22 3.25 2yu8A11 VAL 34 H -0.14 0.66 -0.02 -0.55 8.24 8.19 2yu8A11 VAL 34 HA -0.09 -0.02 0.27 -0.75 4.13 3.54 2yu8A11 VAL 34 HB -0.18 -0.04 0.04 -0.04 2.12 1.91 2yu8A11 VAL 34 HG13 -0.05 0.01 0.09 -0.04 0.97 0.98 2yu8A11 VAL 34 HG23 -0.55 0.06 -0.16 -0.04 0.95 0.26 2yu8A11 HIS 35 H -0.02 0.49 -0.69 -0.55 8.41 7.65 2yu8A11 HIS 35 HA -0.03 0.04 0.62 -0.75 4.63 4.51 2yu8A11 HIS 35 HB2 -0.05 0.19 0.18 -0.04 3.26 3.53 2yu8A11 HIS 35 HB3 -0.02 -0.06 0.01 -0.04 3.20 3.09 2yu8A11 HIS 35 HD2 0.00 0.05 -0.03 -0.04 6.97 6.94 2yu8A11 HIS 35 HE1 0.14 -0.14 -0.06 -0.04 7.75 7.65 2yu8A11 THR 36 H 0.05 0.30 0.09 -0.55 8.28 8.17 2yu8A11 THR 36 HA 0.02 0.09 0.95 -0.75 4.39 4.69 2yu8A11 THR 36 HB 0.02 -0.03 -0.03 -0.04 4.32 4.25 2yu8A11 THR 36 HG23 0.01 -0.00 0.08 -0.04 1.22 1.27 2yu8A11 GLY 37 H -0.00 0.11 -0.02 -0.55 8.43 7.98 2yu8A11 GLY 37 HA2 -0.01 0.15 0.88 -0.51 4.01 4.52 2yu8A11 GLY 37 HA3 -0.01 0.03 0.28 -0.51 4.01 3.79 2yu8A11 GLY 38 H -0.01 0.28 0.19 -0.55 8.43 8.34 2yu8A11 GLY 38 HA2 -0.00 0.05 0.41 -0.51 4.01 3.96 2yu8A11 GLY 38 HA3 -0.00 0.06 0.36 -0.51 4.01 3.91 2yu8A11 LYS 39 H -0.00 0.24 0.18 -0.55 8.42 8.28 2yu8A11 LYS 39 HA -0.00 0.12 0.61 -0.75 4.32 4.29 2yu8A11 LYS 39 HB2 -0.00 0.05 0.12 -0.04 1.87 2.00 2yu8A11 LYS 39 HB3 -0.00 0.05 -0.20 -0.04 1.79 1.60 2yu8A11 LYS 39 HG2 -0.00 -0.12 -0.04 -0.04 1.46 1.27 2yu8A11 LYS 39 HG3 -0.00 0.15 -0.24 -0.04 1.46 1.33 2yu8A11 LYS 39 HD2 0.00 0.03 -0.03 -0.04 1.69 1.64 2yu8A11 LYS 39 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 2yu8A11 LYS 39 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 2yu8A11 LYS 39 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2yu8A11 PRO 40 HA -0.00 0.02 0.48 -0.51 4.44 4.43 2yu8A11 PRO 40 HB2 -0.00 0.13 -0.00 -0.04 2.28 2.36 2yu8A11 PRO 40 HB3 -0.00 -0.00 0.12 -0.04 2.02 2.09 2yu8A11 PRO 40 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 2yu8A11 PRO 40 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2yu8A11 PRO 40 HD2 -0.00 0.12 0.24 -0.04 3.68 3.99 2yu8A11 PRO 40 HD3 -0.00 0.13 0.17 -0.04 3.65 3.90 2yu8A11 SER 41 H -0.00 0.08 0.20 -0.55 8.46 8.19 2yu8A11 SER 41 HA -0.00 0.19 0.76 -0.75 4.49 4.69 2yu8A11 SER 41 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.99 2yu8A11 SER 41 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 2yu8A11 GLY 42 H 0.00 0.15 0.01 -0.55 8.43 8.04 2yu8A11 GLY 42 HA2 -0.00 0.16 0.71 -0.51 4.01 4.37 2yu8A11 GLY 42 HA3 0.00 0.08 0.30 -0.51 4.01 3.88 2yu8A11 PRO 43 HA 0.00 0.08 0.39 -0.51 4.44 4.40 2yu8A11 PRO 43 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 2yu8A11 PRO 43 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2yu8A11 PRO 43 HG2 -0.00 0.05 -0.03 -0.04 2.03 2.01 2yu8A11 PRO 43 HG3 -0.00 0.04 0.02 -0.04 2.03 2.04 2yu8A11 PRO 43 HD2 -0.00 0.17 0.09 -0.04 3.68 3.90 2yu8A11 PRO 43 HD3 -0.00 0.08 -0.05 -0.04 3.65 3.63 2yu8A11 SER 44 H 0.00 0.03 -0.83 -0.55 8.46 7.12 2yu8A11 SER 44 HA 0.00 0.12 0.93 -0.75 4.49 4.79 2yu8A11 SER 44 HB2 0.00 0.08 -0.01 -0.04 3.95 3.98 2yu8A11 SER 44 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.81 2yu8A11 SER 45 H 0.00 0.11 0.08 -0.55 8.46 8.10 2yu8A11 SER 45 HA 0.00 -0.01 0.30 -0.75 4.49 4.02 2yu8A11 SER 45 HB2 0.00 0.06 0.04 -0.04 3.95 4.01 2yu8A11 SER 45 HB3 0.00 -0.01 0.13 -0.04 3.93 4.00 2yu8A11 GLY 46 H 0.00 0.04 0.09 -0.55 8.43 8.01 2yu8A11 GLY 46 HA2 0.00 0.24 0.55 -0.51 4.01 4.29 2yu8A11 GLY 46 HA3 0.00 0.03 0.22 -0.51 4.01 3.75