============================================================================= 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 -4.562 11.478 -4.403 -99.200 -91.000 PHE 22 1.000 -4.892 4.805 1.046 -99.200 -91.000 HIS 27 0.900 -1.020 10.211 4.002 -99.200 -91.000 HIS 31 0.900 -3.280 0.092 1.648 -99.200 -91.000 HIS 35 0.900 -2.650 -5.024 -1.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu8A14 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 2yu8A14 GLY 1 HA3 0.00 -0.10 0.23 -0.51 4.01 3.63 2yu8A14 SER 2 H 0.00 0.06 0.09 -0.55 8.46 8.07 2yu8A14 SER 2 HA 0.00 0.16 0.77 -0.75 4.49 4.67 2yu8A14 SER 2 HB2 0.00 -0.02 0.05 -0.04 3.95 3.95 2yu8A14 SER 2 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 2yu8A14 SER 3 H 0.00 0.15 0.13 -0.55 8.46 8.20 2yu8A14 SER 3 HA -0.00 0.17 0.88 -0.75 4.49 4.79 2yu8A14 SER 3 HB2 -0.00 0.04 -0.03 -0.04 3.95 3.91 2yu8A14 SER 3 HB3 -0.00 0.03 -0.02 -0.04 3.93 3.91 2yu8A14 GLY 4 H -0.01 0.12 0.09 -0.55 8.43 8.08 2yu8A14 GLY 4 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.75 2yu8A14 GLY 4 HA3 -0.01 0.01 0.29 -0.51 4.01 3.78 2yu8A14 SER 5 H -0.02 0.05 0.16 -0.55 8.46 8.10 2yu8A14 SER 5 HA -0.01 0.17 0.81 -0.75 4.49 4.71 2yu8A14 SER 5 HB2 0.00 0.07 0.10 -0.04 3.95 4.08 2yu8A14 SER 5 HB3 -0.01 -0.02 0.19 -0.04 3.93 4.05 2yu8A14 SER 6 H -0.04 0.21 0.12 -0.55 8.46 8.20 2yu8A14 SER 6 HA -0.07 0.02 0.41 -0.75 4.49 4.09 2yu8A14 SER 6 HB2 -0.07 0.23 0.09 -0.04 3.95 4.16 2yu8A14 SER 6 HB3 -0.08 -0.03 -0.12 -0.04 3.93 3.66 2yu8A14 GLY 7 H -0.11 0.11 0.08 -0.55 8.43 7.96 2yu8A14 GLY 7 HA2 -0.15 -0.01 0.36 -0.51 4.01 3.70 2yu8A14 GLY 7 HA3 -0.13 0.23 0.91 -0.51 4.01 4.51 2yu8A14 THR 8 H -0.07 0.11 0.03 -0.55 8.28 7.80 2yu8A14 THR 8 HA -0.04 0.25 0.93 -0.75 4.39 4.79 2yu8A14 THR 8 HB -0.03 -0.02 0.18 -0.04 4.32 4.40 2yu8A14 THR 8 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.11 2yu8A14 GLY 9 H -0.03 0.37 0.03 -0.55 8.43 8.25 2yu8A14 GLY 9 HA2 -0.02 0.08 0.27 -0.51 4.01 3.83 2yu8A14 GLY 9 HA3 -0.02 0.05 0.44 -0.51 4.01 3.97 2yu8A14 GLU 10 H -0.01 0.17 0.01 -0.55 8.60 8.23 2yu8A14 GLU 10 HA -0.01 0.24 0.90 -0.75 4.29 4.66 2yu8A14 GLU 10 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.19 2yu8A14 GLU 10 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 2yu8A14 GLU 10 HG2 -0.01 0.11 -0.11 -0.04 2.34 2.29 2yu8A14 GLU 10 HG3 -0.01 -0.08 -0.23 -0.04 2.34 1.98 2yu8A14 LYS 11 H -0.00 0.26 -0.09 -0.55 8.42 8.03 2yu8A14 LYS 11 HA 0.01 0.25 0.95 -0.75 4.32 4.77 2yu8A14 LYS 11 HB2 0.08 -0.00 -0.06 -0.04 1.87 1.85 2yu8A14 LYS 11 HB3 0.21 0.09 0.08 -0.04 1.79 2.12 2yu8A14 LYS 11 HG2 0.09 0.05 -0.10 -0.04 1.46 1.46 2yu8A14 LYS 11 HG3 0.03 -0.15 -0.54 -0.04 1.46 0.75 2yu8A14 LYS 11 HD2 0.02 -0.01 -0.40 -0.04 1.69 1.26 2yu8A14 LYS 11 HD3 0.07 -0.10 -0.76 -0.04 1.68 0.84 2yu8A14 LYS 11 HE2 0.00 0.02 -0.12 -0.04 2.99 2.85 2yu8A14 LYS 11 HE3 -0.00 -0.04 -0.22 -0.04 2.99 2.69 2yu8A14 PRO 12 HA -0.13 0.11 0.38 -0.51 4.44 4.29 2yu8A14 PRO 12 HB2 -0.43 0.01 0.01 -0.04 2.28 1.83 2yu8A14 PRO 12 HB3 -0.21 0.04 0.09 -0.04 2.02 1.90 2yu8A14 PRO 12 HG2 -1.38 0.00 0.02 -0.04 2.03 0.64 2yu8A14 PRO 12 HG3 -0.32 0.05 0.07 -0.04 2.03 1.79 2yu8A14 PRO 12 HD2 -0.09 0.11 0.25 -0.04 3.68 3.91 2yu8A14 PRO 12 HD3 -0.11 0.19 0.18 -0.04 3.65 3.87 2yu8A14 TYR 13 H -0.10 0.10 -0.41 -0.55 8.29 7.33 2yu8A14 TYR 13 HA 0.07 0.14 0.73 -0.75 4.56 4.74 2yu8A14 TYR 13 HB2 0.16 0.16 0.07 -0.04 3.06 3.41 2yu8A14 TYR 13 HB3 0.11 -0.03 -0.09 -0.04 2.98 2.92 2yu8A14 TYR 13 HD2 0.05 0.16 -0.06 -0.04 7.15 7.25 2yu8A14 TYR 13 HE2 0.02 0.08 -0.00 -0.04 6.85 6.92 2yu8A14 LYS 14 H 0.14 0.31 0.15 -0.55 8.42 8.46 2yu8A14 LYS 14 HA 0.19 0.14 0.98 -0.75 4.32 4.87 2yu8A14 LYS 14 HB2 0.05 0.03 -0.16 -0.04 1.87 1.75 2yu8A14 LYS 14 HB3 0.05 -0.02 -0.05 -0.04 1.79 1.74 2yu8A14 LYS 14 HG2 0.07 0.01 -0.39 -0.04 1.46 1.10 2yu8A14 LYS 14 HG3 0.03 0.13 -0.08 -0.04 1.46 1.50 2yu8A14 LYS 14 HD2 0.01 -0.00 -0.11 -0.04 1.69 1.55 2yu8A14 LYS 14 HD3 0.02 -0.05 -0.12 -0.04 1.68 1.49 2yu8A14 LYS 14 HE2 0.03 0.01 -0.18 -0.04 2.99 2.81 2yu8A14 LYS 14 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 2yu8A14 CYS 15 H 0.20 0.65 0.20 -0.55 8.50 9.01 2yu8A14 CYS 15 HA 0.18 0.12 0.62 -0.75 4.58 4.74 2yu8A14 CYS 15 HB2 0.45 0.09 0.06 -0.04 2.97 3.54 2yu8A14 CYS 15 HB3 0.25 -0.33 0.27 -0.04 2.97 3.13 2yu8A14 ASN 16 H 0.07 0.21 0.18 -0.55 8.53 8.45 2yu8A14 ASN 16 HA 0.03 0.21 0.58 -0.75 4.76 4.82 2yu8A14 ASN 16 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 2yu8A14 ASN 16 HB3 0.01 0.04 0.17 -0.04 2.79 2.97 2yu8A14 ASN 16 HD21 0.03 -0.03 0.05 -0.04 7.03 7.04 2yu8A14 ASN 16 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 2yu8A14 GLU 17 H 0.03 -0.16 -0.52 -0.55 8.60 7.40 2yu8A14 GLU 17 HA -0.13 0.26 0.82 -0.75 4.29 4.48 2yu8A14 GLU 17 HB2 -0.57 -0.10 0.05 -0.04 2.09 1.43 2yu8A14 GLU 17 HB3 -0.73 0.11 0.02 -0.04 1.99 1.36 2yu8A14 GLU 17 HG2 -0.03 -0.19 -0.01 -0.04 2.34 2.07 2yu8A14 GLU 17 HG3 -0.18 0.12 0.02 -0.04 2.34 2.26 2yu8A14 CYS 18 H 0.08 -0.19 0.01 -0.55 8.50 7.85 2yu8A14 CYS 18 HA 0.05 0.31 0.87 -0.75 4.58 5.06 2yu8A14 CYS 18 HB2 0.16 0.07 -0.04 -0.04 2.97 3.12 2yu8A14 CYS 18 HB3 0.33 0.05 -0.06 -0.04 2.97 3.24 2yu8A14 GLY 19 H 0.12 -0.24 0.16 -0.55 8.43 7.92 2yu8A14 GLY 19 HA2 0.04 0.16 0.32 -0.51 4.01 4.02 2yu8A14 GLY 19 HA3 0.03 0.24 0.96 -0.51 4.01 4.73 2yu8A14 LYS 20 H 0.09 -0.14 0.28 -0.55 8.42 8.09 2yu8A14 LYS 20 HA -0.12 0.44 0.89 -0.75 4.32 4.77 2yu8A14 LYS 20 HB2 -0.05 -0.12 0.08 -0.04 1.87 1.75 2yu8A14 LYS 20 HB3 -0.55 0.02 0.04 -0.04 1.79 1.26 2yu8A14 LYS 20 HG2 -0.12 0.14 -0.07 -0.04 1.46 1.37 2yu8A14 LYS 20 HG3 0.03 -0.05 -0.14 -0.04 1.46 1.25 2yu8A14 LYS 20 HD2 -0.37 -0.04 -0.05 -0.04 1.69 1.20 2yu8A14 LYS 20 HD3 -0.27 -0.01 -0.04 -0.04 1.68 1.33 2yu8A14 LYS 20 HE2 0.04 0.01 -0.05 -0.04 2.99 2.96 2yu8A14 LYS 20 HE3 -0.01 0.04 -0.10 -0.04 2.99 2.88 2yu8A14 VAL 21 H -0.46 0.20 0.13 -0.55 8.24 7.56 2yu8A14 VAL 21 HA -0.00 0.24 1.01 -0.75 4.13 4.63 2yu8A14 VAL 21 HB -0.13 -0.17 -0.06 -0.04 2.12 1.72 2yu8A14 VAL 21 HG13 0.03 0.01 -0.06 -0.04 0.97 0.92 2yu8A14 VAL 21 HG23 -0.05 0.07 -0.37 -0.04 0.95 0.56 2yu8A14 PHE 22 H 0.24 0.84 0.26 -0.55 8.34 9.13 2yu8A14 PHE 22 HA -0.04 0.13 0.79 -0.75 4.62 4.75 2yu8A14 PHE 22 HB2 -0.00 0.05 -0.07 -0.04 3.15 3.09 2yu8A14 PHE 22 HB3 -0.08 -0.11 0.09 -0.04 3.06 2.92 2yu8A14 PHE 22 HD2 0.01 0.01 -0.21 -0.04 7.28 7.05 2yu8A14 PHE 22 HE2 -0.08 -0.01 -0.17 -0.04 7.38 7.08 2yu8A14 PHE 22 HZ -1.03 0.02 -0.10 -0.04 7.32 6.17 2yu8A14 THR 23 H 0.01 0.16 0.15 -0.55 8.28 8.05 2yu8A14 THR 23 HA 0.15 0.15 0.60 -0.75 4.39 4.54 2yu8A14 THR 23 HB -0.00 0.03 0.07 -0.04 4.32 4.38 2yu8A14 THR 23 HG23 -0.12 -0.02 0.04 -0.04 1.22 1.08 2yu8A14 GLN 24 H -0.15 0.04 -0.07 -0.55 8.47 7.75 2yu8A14 GLN 24 HA -0.41 0.26 0.93 -0.75 4.36 4.39 2yu8A14 GLN 24 HB2 -0.22 -0.03 0.06 -0.04 2.15 1.91 2yu8A14 GLN 24 HB3 0.03 -0.08 -0.01 -0.04 2.02 1.92 2yu8A14 GLN 24 HG2 -0.13 -0.01 -0.27 -0.04 2.40 1.95 2yu8A14 GLN 24 HG3 -0.01 0.04 -0.03 -0.04 2.39 2.36 2yu8A14 GLN 24 HE21 -0.06 0.39 0.00 -0.04 6.97 7.26 2yu8A14 GLN 24 HE22 0.00 -0.00 0.09 -0.04 7.69 7.74 2yu8A14 ASN 25 H -0.62 0.24 0.10 -0.55 8.53 7.70 2yu8A14 ASN 25 HA -0.36 0.11 0.33 -0.75 4.76 4.10 2yu8A14 ASN 25 HB2 -0.04 0.09 0.09 -0.04 2.88 2.98 2yu8A14 ASN 25 HB3 -0.10 -0.06 0.15 -0.04 2.79 2.75 2yu8A14 ASN 25 HD21 0.10 0.02 -0.00 -0.04 7.03 7.10 2yu8A14 ASN 25 HD22 0.06 0.05 -0.04 -0.04 7.74 7.77 2yu8A14 SER 26 H -0.09 0.12 -0.05 -0.55 8.46 7.90 2yu8A14 SER 26 HA -0.07 0.10 0.30 -0.75 4.49 4.06 2yu8A14 SER 26 HB2 -0.05 0.05 0.10 -0.04 3.95 4.00 2yu8A14 SER 26 HB3 -0.05 -0.10 0.04 -0.04 3.93 3.78 2yu8A14 HIS 27 H 0.15 0.04 -0.32 -0.55 8.41 7.74 2yu8A14 HIS 27 HA -0.11 0.05 0.32 -0.75 4.63 4.13 2yu8A14 HIS 27 HB2 -0.10 0.09 0.08 -0.04 3.26 3.29 2yu8A14 HIS 27 HB3 -0.03 0.04 -0.00 -0.04 3.20 3.16 2yu8A14 HIS 27 HD2 0.04 0.05 0.02 -0.04 6.97 7.04 2yu8A14 HIS 27 HE1 -0.03 0.03 -0.01 -0.04 7.75 7.70 2yu8A14 LEU 28 H -0.26 0.34 -0.24 -0.55 8.37 7.66 2yu8A14 LEU 28 HA -1.29 -0.04 0.30 -0.75 4.35 2.57 2yu8A14 LEU 28 HB2 -0.26 -0.06 -0.04 -0.04 1.64 1.24 2yu8A14 LEU 28 HB3 -0.14 0.20 0.16 -0.04 1.64 1.82 2yu8A14 LEU 28 HG -0.03 0.05 -0.38 -0.04 1.64 1.25 2yu8A14 LEU 28 HD13 0.03 -0.02 -0.22 -0.04 0.93 0.68 2yu8A14 LEU 28 HD23 0.17 -0.01 -0.15 -0.04 0.89 0.86 2yu8A14 ALA 29 H -0.13 0.53 -0.08 -0.55 8.40 8.18 2yu8A14 ALA 29 HA -0.04 -0.01 0.31 -0.75 4.34 3.84 2yu8A14 ALA 29 HB3 -0.05 0.00 0.03 -0.04 1.41 1.36 2yu8A14 ARG 30 H -0.11 0.46 -0.32 -0.55 8.46 7.94 2yu8A14 ARG 30 HA -0.05 0.04 0.44 -0.75 4.34 4.00 2yu8A14 ARG 30 HB2 -0.09 0.14 0.18 -0.04 1.90 2.09 2yu8A14 ARG 30 HB3 -0.05 -0.02 -0.02 -0.04 1.80 1.67 2yu8A14 ARG 30 HG2 -0.09 -0.03 -0.02 -0.04 1.67 1.49 2yu8A14 ARG 30 HG3 -0.07 -0.00 -0.02 -0.04 1.67 1.54 2yu8A14 ARG 30 HD2 -0.10 0.11 -0.03 -0.04 3.22 3.16 2yu8A14 ARG 30 HD3 -0.17 -0.10 -0.27 -0.04 3.22 2.64 2yu8A14 HIS 31 H -0.07 0.59 0.09 -0.55 8.41 8.48 2yu8A14 HIS 31 HA -0.02 -0.01 0.35 -0.75 4.63 4.19 2yu8A14 HIS 31 HB2 -0.05 -0.03 0.08 -0.04 3.26 3.22 2yu8A14 HIS 31 HB3 -0.32 0.11 0.16 -0.04 3.20 3.12 2yu8A14 HIS 31 HD2 0.24 -0.04 -0.12 -0.04 6.97 7.00 2yu8A14 HIS 31 HE1 0.08 0.04 -0.05 -0.04 7.75 7.78 2yu8A14 ARG 32 H -0.00 0.55 -0.32 -0.55 8.46 8.15 2yu8A14 ARG 32 HA 0.05 -0.10 0.30 -0.75 4.34 3.83 2yu8A14 ARG 32 HB2 -0.01 0.31 0.06 -0.04 1.90 2.22 2yu8A14 ARG 32 HB3 0.03 -0.02 -0.00 -0.04 1.80 1.76 2yu8A14 ARG 32 HG2 0.10 -0.14 0.01 -0.04 1.67 1.60 2yu8A14 ARG 32 HG3 0.03 0.21 -0.05 -0.04 1.67 1.83 2yu8A14 ARG 32 HD2 0.03 -0.09 -0.08 -0.04 3.22 3.04 2yu8A14 ARG 32 HD3 0.01 0.07 0.01 -0.04 3.22 3.27 2yu8A14 ARG 33 H -0.07 0.59 -0.41 -0.55 8.46 8.02 2yu8A14 ARG 33 HA -0.04 -0.03 0.27 -0.75 4.34 3.80 2yu8A14 ARG 33 HB2 -0.06 0.14 0.12 -0.04 1.90 2.06 2yu8A14 ARG 33 HB3 -0.05 -0.07 -0.03 -0.04 1.80 1.61 2yu8A14 ARG 33 HG2 -0.04 0.09 0.15 -0.04 1.67 1.83 2yu8A14 ARG 33 HG3 -0.04 -0.10 0.06 -0.04 1.67 1.55 2yu8A14 ARG 33 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 2yu8A14 ARG 33 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.11 2yu8A14 VAL 34 H -0.21 0.57 -0.14 -0.55 8.24 7.90 2yu8A14 VAL 34 HA -0.15 -0.04 0.34 -0.75 4.13 3.53 2yu8A14 VAL 34 HB -0.31 -0.06 0.04 -0.04 2.12 1.75 2yu8A14 VAL 34 HG13 -0.14 0.01 0.10 -0.04 0.97 0.89 2yu8A14 VAL 34 HG23 -1.03 -0.07 -0.09 -0.04 0.95 -0.28 2yu8A14 HIS 35 H -0.19 0.56 -0.51 -0.55 8.41 7.72 2yu8A14 HIS 35 HA -0.04 0.10 0.63 -0.75 4.63 4.56 2yu8A14 HIS 35 HB2 -0.05 0.09 0.22 -0.04 3.26 3.49 2yu8A14 HIS 35 HB3 -0.02 -0.04 0.14 -0.04 3.20 3.23 2yu8A14 HIS 35 HD2 -0.11 -0.03 -0.00 -0.04 6.97 6.79 2yu8A14 HIS 35 HE1 0.04 0.02 -0.14 -0.04 7.75 7.63 2yu8A14 THR 36 H -0.01 0.46 -0.19 -0.55 8.28 7.99 2yu8A14 THR 36 HA 0.02 0.02 0.88 -0.75 4.39 4.56 2yu8A14 THR 36 HB -0.01 -0.12 0.02 -0.04 4.32 4.17 2yu8A14 THR 36 HG23 -0.01 -0.03 -0.20 -0.04 1.22 0.94 2yu8A14 GLY 37 H 0.01 0.09 0.05 -0.55 8.43 8.04 2yu8A14 GLY 37 HA2 0.01 -0.07 0.36 -0.51 4.01 3.80 2yu8A14 GLY 37 HA3 0.00 0.17 0.77 -0.51 4.01 4.44 2yu8A14 GLY 38 H 0.01 0.01 0.03 -0.55 8.43 7.94 2yu8A14 GLY 38 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 2yu8A14 GLY 38 HA3 0.02 0.28 0.84 -0.51 4.01 4.63 2yu8A14 LYS 39 H 0.02 0.10 0.12 -0.55 8.42 8.10 2yu8A14 LYS 39 HA 0.02 0.19 0.79 -0.75 4.32 4.57 2yu8A14 LYS 39 HB2 0.01 -0.07 0.16 -0.04 1.87 1.93 2yu8A14 LYS 39 HB3 0.01 0.19 0.01 -0.04 1.79 1.95 2yu8A14 LYS 39 HG2 0.00 0.07 0.00 -0.04 1.46 1.49 2yu8A14 LYS 39 HG3 0.01 0.03 -0.05 -0.04 1.46 1.40 2yu8A14 LYS 39 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 2yu8A14 LYS 39 HD3 0.01 -0.17 -0.00 -0.04 1.68 1.48 2yu8A14 LYS 39 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 2yu8A14 LYS 39 HE3 0.01 0.06 0.04 -0.04 2.99 3.06 2yu8A14 PRO 40 HA 0.05 0.04 0.36 -0.51 4.44 4.38 2yu8A14 PRO 40 HB2 0.06 0.09 -0.07 -0.04 2.28 2.32 2yu8A14 PRO 40 HB3 0.12 0.01 0.03 -0.04 2.02 2.14 2yu8A14 PRO 40 HG2 -0.00 0.08 -0.04 -0.04 2.03 2.02 2yu8A14 PRO 40 HG3 0.04 -0.01 -0.02 -0.04 2.03 2.00 2yu8A14 PRO 40 HD2 0.01 0.05 0.21 -0.04 3.68 3.91 2yu8A14 PRO 40 HD3 0.09 0.25 0.18 -0.04 3.65 4.12 2yu8A14 SER 41 H 0.03 0.09 0.12 -0.55 8.46 8.16 2yu8A14 SER 41 HA 0.01 0.10 0.60 -0.75 4.49 4.46 2yu8A14 SER 41 HB2 0.02 -0.03 0.20 -0.04 3.95 4.10 2yu8A14 SER 41 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 2yu8A14 GLY 42 H 0.01 0.25 0.07 -0.55 8.43 8.21 2yu8A14 GLY 42 HA2 0.01 -0.06 0.35 -0.51 4.01 3.79 2yu8A14 GLY 42 HA3 0.01 0.13 0.52 -0.51 4.01 4.17 2yu8A14 PRO 43 HA -0.01 0.04 0.41 -0.51 4.44 4.37 2yu8A14 PRO 43 HB2 -0.01 0.00 0.07 -0.04 2.28 2.30 2yu8A14 PRO 43 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 2yu8A14 PRO 43 HG2 -0.01 0.10 -0.05 -0.04 2.03 2.02 2yu8A14 PRO 43 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 2yu8A14 PRO 43 HD2 0.00 0.17 -0.24 -0.04 3.68 3.57 2yu8A14 PRO 43 HD3 -0.01 0.20 -0.02 -0.04 3.65 3.78 2yu8A14 SER 44 H -0.01 0.06 0.13 -0.55 8.46 8.10 2yu8A14 SER 44 HA -0.00 -0.03 0.39 -0.75 4.49 4.09 2yu8A14 SER 44 HB2 -0.00 0.03 0.06 -0.04 3.95 4.00 2yu8A14 SER 44 HB3 -0.00 -0.03 0.17 -0.04 3.93 4.02 2yu8A14 SER 45 H 0.00 0.02 0.20 -0.55 8.46 8.14 2yu8A14 SER 45 HA 0.00 0.19 0.70 -0.75 4.49 4.63 2yu8A14 SER 45 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 2yu8A14 SER 45 HB3 0.00 -0.02 0.00 -0.04 3.93 3.87 2yu8A14 GLY 46 H 0.00 0.28 0.07 -0.55 8.43 8.24 2yu8A14 GLY 46 HA2 0.00 0.15 0.41 -0.51 4.01 4.07 2yu8A14 GLY 46 HA3 0.00 0.08 0.13 -0.51 4.01 3.71