============================================================================= 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 -4.262 11.437 -4.448 -99.200 -91.000 PHE 22 1.000 -4.862 4.616 0.706 -99.200 -91.000 HIS 27 0.900 -1.567 10.129 3.707 -99.200 -91.000 HIS 31 0.900 -3.063 0.355 0.997 -99.200 -91.000 HIS 35 0.900 -2.395 -4.518 -1.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu8A1 GLY 1 HA2 -0.00 -0.03 0.11 -0.51 4.01 3.58 2yu8A1 GLY 1 HA3 -0.00 -0.09 0.20 -0.51 4.01 3.60 2yu8A1 SER 2 H -0.00 0.06 0.05 -0.55 8.46 8.03 2yu8A1 SER 2 HA -0.00 -0.03 0.37 -0.75 4.49 4.07 2yu8A1 SER 2 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 2yu8A1 SER 2 HB3 -0.00 -0.02 0.15 -0.04 3.93 4.02 2yu8A1 SER 3 H -0.00 0.05 0.27 -0.55 8.46 8.23 2yu8A1 SER 3 HA -0.00 0.16 0.77 -0.75 4.49 4.66 2yu8A1 SER 3 HB2 -0.00 -0.06 -0.01 -0.04 3.95 3.84 2yu8A1 SER 3 HB3 -0.00 0.14 0.08 -0.04 3.93 4.11 2yu8A1 GLY 4 H -0.00 0.16 0.07 -0.55 8.43 8.12 2yu8A1 GLY 4 HA2 -0.00 0.16 0.64 -0.51 4.01 4.30 2yu8A1 GLY 4 HA3 -0.00 0.01 0.33 -0.51 4.01 3.85 2yu8A1 SER 5 H -0.00 0.34 -0.03 -0.55 8.46 8.22 2yu8A1 SER 5 HA -0.00 -0.06 0.31 -0.75 4.49 3.98 2yu8A1 SER 5 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.00 2yu8A1 SER 5 HB3 -0.00 0.07 -0.01 -0.04 3.93 3.95 2yu8A1 SER 6 H -0.00 0.03 0.21 -0.55 8.46 8.14 2yu8A1 SER 6 HA -0.00 0.14 0.64 -0.75 4.49 4.52 2yu8A1 SER 6 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 2yu8A1 SER 6 HB3 -0.00 -0.06 0.08 -0.04 3.93 3.90 2yu8A1 GLY 7 H -0.01 0.12 0.12 -0.55 8.43 8.12 2yu8A1 GLY 7 HA2 -0.01 -0.00 0.26 -0.51 4.01 3.75 2yu8A1 GLY 7 HA3 -0.01 0.13 0.57 -0.51 4.01 4.19 2yu8A1 THR 8 H -0.01 0.10 -0.08 -0.55 8.28 7.74 2yu8A1 THR 8 HA -0.02 0.16 0.87 -0.75 4.39 4.65 2yu8A1 THR 8 HB -0.01 0.01 0.14 -0.04 4.32 4.43 2yu8A1 THR 8 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 2yu8A1 GLY 9 H -0.02 0.13 -0.14 -0.55 8.43 7.86 2yu8A1 GLY 9 HA2 -0.02 -0.08 0.35 -0.51 4.01 3.75 2yu8A1 GLY 9 HA3 -0.01 0.27 0.76 -0.51 4.01 4.52 2yu8A1 GLU 10 H -0.00 0.11 0.07 -0.55 8.60 8.23 2yu8A1 GLU 10 HA -0.00 0.26 0.83 -0.75 4.29 4.63 2yu8A1 GLU 10 HB2 0.00 -0.04 0.01 -0.04 2.09 2.02 2yu8A1 GLU 10 HB3 0.01 0.02 0.16 -0.04 1.99 2.14 2yu8A1 GLU 10 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 2yu8A1 GLU 10 HG3 -0.00 -0.05 -0.29 -0.04 2.34 1.95 2yu8A1 LYS 11 H 0.01 0.14 -0.06 -0.55 8.42 7.96 2yu8A1 LYS 11 HA 0.02 0.22 0.78 -0.75 4.32 4.60 2yu8A1 LYS 11 HB2 0.09 -0.10 -0.02 -0.04 1.87 1.80 2yu8A1 LYS 11 HB3 0.20 0.00 0.13 -0.04 1.79 2.09 2yu8A1 LYS 11 HG2 0.06 0.12 -0.41 -0.04 1.46 1.19 2yu8A1 LYS 11 HG3 0.11 -0.12 -0.21 -0.04 1.46 1.20 2yu8A1 LYS 11 HD2 0.23 0.10 0.22 -0.04 1.69 2.20 2yu8A1 LYS 11 HD3 0.11 0.02 0.20 -0.04 1.68 1.96 2yu8A1 LYS 11 HE2 0.06 0.06 0.08 -0.04 2.99 3.15 2yu8A1 LYS 11 HE3 0.08 -0.12 0.08 -0.04 2.99 2.99 2yu8A1 PRO 12 HA -0.11 0.12 0.37 -0.51 4.44 4.32 2yu8A1 PRO 12 HB2 -0.42 0.01 0.00 -0.04 2.28 1.83 2yu8A1 PRO 12 HB3 -0.18 0.04 0.09 -0.04 2.02 1.93 2yu8A1 PRO 12 HG2 -0.96 0.01 0.01 -0.04 2.03 1.04 2yu8A1 PRO 12 HG3 -0.24 0.05 0.06 -0.04 2.03 1.86 2yu8A1 PRO 12 HD2 0.01 0.14 0.25 -0.04 3.68 4.03 2yu8A1 PRO 12 HD3 -0.06 0.17 0.16 -0.04 3.65 3.88 2yu8A1 TYR 13 H 0.01 0.11 -0.40 -0.55 8.29 7.45 2yu8A1 TYR 13 HA 0.07 0.13 0.73 -0.75 4.56 4.73 2yu8A1 TYR 13 HB2 0.15 0.18 0.10 -0.04 3.06 3.44 2yu8A1 TYR 13 HB3 0.12 -0.05 -0.03 -0.04 2.98 2.97 2yu8A1 TYR 13 HD2 0.03 0.10 -0.12 -0.04 7.15 7.12 2yu8A1 TYR 13 HE2 -0.00 0.07 -0.03 -0.04 6.85 6.84 2yu8A1 LYS 14 H 0.14 0.29 0.14 -0.55 8.42 8.45 2yu8A1 LYS 14 HA 0.17 0.17 1.06 -0.75 4.32 4.96 2yu8A1 LYS 14 HB2 0.04 0.01 -0.16 -0.04 1.87 1.72 2yu8A1 LYS 14 HB3 0.05 -0.00 -0.03 -0.04 1.79 1.76 2yu8A1 LYS 14 HG2 0.06 -0.01 -0.49 -0.04 1.46 0.97 2yu8A1 LYS 14 HG3 0.03 0.12 -0.19 -0.04 1.46 1.37 2yu8A1 LYS 14 HD2 0.01 -0.00 -0.15 -0.04 1.69 1.51 2yu8A1 LYS 14 HD3 0.02 -0.03 -0.12 -0.04 1.68 1.50 2yu8A1 LYS 14 HE2 0.01 -0.01 -0.15 -0.04 2.99 2.81 2yu8A1 LYS 14 HE3 0.01 0.01 -0.09 -0.04 2.99 2.88 2yu8A1 CYS 15 H 0.23 0.56 0.21 -0.55 8.50 8.96 2yu8A1 CYS 15 HA 0.18 0.07 0.53 -0.75 4.58 4.61 2yu8A1 CYS 15 HB2 0.50 0.10 0.11 -0.04 2.97 3.64 2yu8A1 CYS 15 HB3 0.25 -0.29 0.28 -0.04 2.97 3.17 2yu8A1 ASN 16 H 0.06 0.19 0.21 -0.55 8.53 8.45 2yu8A1 ASN 16 HA 0.03 0.21 0.55 -0.75 4.76 4.80 2yu8A1 ASN 16 HB2 0.02 -0.04 0.13 -0.04 2.88 2.96 2yu8A1 ASN 16 HB3 0.01 0.04 0.18 -0.04 2.79 2.97 2yu8A1 ASN 16 HD21 0.02 -0.04 0.06 -0.04 7.03 7.03 2yu8A1 ASN 16 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 2yu8A1 GLU 17 H 0.03 -0.16 -0.58 -0.55 8.60 7.34 2yu8A1 GLU 17 HA -0.08 0.26 0.80 -0.75 4.29 4.52 2yu8A1 GLU 17 HB2 -0.49 -0.10 0.05 -0.04 2.09 1.51 2yu8A1 GLU 17 HB3 -0.58 0.10 0.01 -0.04 1.99 1.47 2yu8A1 GLU 17 HG2 -0.12 -0.17 -0.02 -0.04 2.34 1.99 2yu8A1 GLU 17 HG3 -0.41 0.06 0.01 -0.04 2.34 1.96 2yu8A1 CYS 18 H 0.12 -0.18 0.02 -0.55 8.50 7.91 2yu8A1 CYS 18 HA 0.11 0.29 0.88 -0.75 4.58 5.11 2yu8A1 CYS 18 HB2 0.15 0.07 -0.04 -0.04 2.97 3.10 2yu8A1 CYS 18 HB3 0.35 0.05 -0.05 -0.04 2.97 3.28 2yu8A1 GLY 19 H 0.11 -0.22 0.16 -0.55 8.43 7.93 2yu8A1 GLY 19 HA2 0.04 0.17 0.29 -0.51 4.01 4.00 2yu8A1 GLY 19 HA3 0.03 0.25 0.94 -0.51 4.01 4.71 2yu8A1 LYS 20 H 0.06 -0.11 0.27 -0.55 8.42 8.08 2yu8A1 LYS 20 HA -0.13 0.28 0.90 -0.75 4.32 4.62 2yu8A1 LYS 20 HB2 -0.15 -0.11 0.09 -0.04 1.87 1.66 2yu8A1 LYS 20 HB3 -0.55 0.07 0.10 -0.04 1.79 1.36 2yu8A1 LYS 20 HG2 -0.12 0.08 -0.01 -0.04 1.46 1.36 2yu8A1 LYS 20 HG3 -0.00 -0.03 -0.24 -0.04 1.46 1.15 2yu8A1 LYS 20 HD2 0.10 -0.07 -0.03 -0.04 1.69 1.64 2yu8A1 LYS 20 HD3 -0.14 0.03 -0.02 -0.04 1.68 1.51 2yu8A1 LYS 20 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 2yu8A1 LYS 20 HE3 0.08 0.01 -0.09 -0.04 2.99 2.95 2yu8A1 VAL 21 H -0.39 0.22 0.22 -0.55 8.24 7.74 2yu8A1 VAL 21 HA -0.07 0.28 1.15 -0.75 4.13 4.74 2yu8A1 VAL 21 HB -0.12 -0.07 0.04 -0.04 2.12 1.94 2yu8A1 VAL 21 HG13 0.03 -0.02 0.04 -0.04 0.97 0.98 2yu8A1 VAL 21 HG23 -0.05 0.01 -0.29 -0.04 0.95 0.57 2yu8A1 PHE 22 H 0.22 0.82 0.31 -0.55 8.34 9.14 2yu8A1 PHE 22 HA 0.05 0.16 0.88 -0.75 4.62 4.95 2yu8A1 PHE 22 HB2 0.04 0.14 -0.01 -0.04 3.15 3.27 2yu8A1 PHE 22 HB3 0.09 -0.17 0.06 -0.04 3.06 3.00 2yu8A1 PHE 22 HD2 0.03 0.01 -0.20 -0.04 7.28 7.08 2yu8A1 PHE 22 HE2 -0.13 -0.02 -0.11 -0.04 7.38 7.07 2yu8A1 PHE 22 HZ -1.49 0.01 -0.08 -0.04 7.32 5.72 2yu8A1 THR 23 H 0.24 0.14 0.17 -0.55 8.28 8.28 2yu8A1 THR 23 HA 0.16 0.15 0.57 -0.75 4.39 4.52 2yu8A1 THR 23 HB 0.10 0.04 0.10 -0.04 4.32 4.52 2yu8A1 THR 23 HG23 0.20 -0.05 0.06 -0.04 1.22 1.39 2yu8A1 GLN 24 H 0.04 -0.01 -0.04 -0.55 8.47 7.92 2yu8A1 GLN 24 HA -0.48 0.33 0.90 -0.75 4.36 4.35 2yu8A1 GLN 24 HB2 -1.19 -0.08 0.03 -0.04 2.15 0.87 2yu8A1 GLN 24 HB3 -0.53 -0.14 0.17 -0.04 2.02 1.48 2yu8A1 GLN 24 HG2 -0.14 0.20 -0.15 -0.04 2.40 2.26 2yu8A1 GLN 24 HG3 -0.09 -0.01 -0.13 -0.04 2.39 2.11 2yu8A1 GLN 24 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 2yu8A1 GLN 24 HE22 -0.01 0.04 0.00 -0.04 7.69 7.68 2yu8A1 ASN 25 H -0.62 0.20 0.17 -0.55 8.53 7.74 2yu8A1 ASN 25 HA -0.54 0.21 0.68 -0.75 4.76 4.36 2yu8A1 ASN 25 HB2 -0.10 0.06 0.02 -0.04 2.88 2.81 2yu8A1 ASN 25 HB3 -0.23 0.11 0.06 -0.04 2.79 2.68 2yu8A1 ASN 25 HD21 -0.09 0.03 -0.11 -0.04 7.03 6.82 2yu8A1 ASN 25 HD22 -0.09 0.06 0.03 -0.04 7.74 7.70 2yu8A1 SER 26 H -0.33 0.12 0.10 -0.55 8.46 7.81 2yu8A1 SER 26 HA -0.12 0.13 0.38 -0.75 4.49 4.13 2yu8A1 SER 26 HB2 -0.05 0.10 -0.02 -0.04 3.95 3.94 2yu8A1 SER 26 HB3 -0.11 0.09 0.11 -0.04 3.93 3.98 2yu8A1 HIS 27 H -0.43 0.01 -0.49 -0.55 8.41 6.95 2yu8A1 HIS 27 HA -0.12 0.15 0.39 -0.75 4.63 4.29 2yu8A1 HIS 27 HB2 -0.09 0.02 -0.06 -0.04 3.26 3.09 2yu8A1 HIS 27 HB3 0.01 0.09 0.02 -0.04 3.20 3.28 2yu8A1 HIS 27 HD2 -0.05 0.03 -0.15 -0.04 6.97 6.76 2yu8A1 HIS 27 HE1 -0.00 0.07 -0.01 -0.04 7.75 7.77 2yu8A1 LEU 28 H -0.33 0.18 -0.45 -0.55 8.37 7.22 2yu8A1 LEU 28 HA -1.25 0.08 0.48 -0.75 4.35 2.90 2yu8A1 LEU 28 HB2 -0.25 0.00 -0.03 -0.04 1.64 1.32 2yu8A1 LEU 28 HB3 -0.18 0.11 0.18 -0.04 1.64 1.72 2yu8A1 LEU 28 HG -0.03 0.04 -0.35 -0.04 1.64 1.27 2yu8A1 LEU 28 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 2yu8A1 LEU 28 HD23 0.17 0.00 -0.12 -0.04 0.89 0.91 2yu8A1 ALA 29 H -0.15 0.63 0.03 -0.55 8.40 8.36 2yu8A1 ALA 29 HA -0.04 0.06 0.39 -0.75 4.34 4.00 2yu8A1 ALA 29 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2yu8A1 ARG 30 H -0.08 0.38 -0.30 -0.55 8.46 7.91 2yu8A1 ARG 30 HA -0.02 0.10 0.51 -0.75 4.34 4.17 2yu8A1 ARG 30 HB2 -0.00 -0.01 0.04 -0.04 1.90 1.88 2yu8A1 ARG 30 HB3 -0.01 0.02 0.10 -0.04 1.80 1.87 2yu8A1 ARG 30 HG2 -0.04 -0.03 0.15 -0.04 1.67 1.71 2yu8A1 ARG 30 HG3 0.01 0.02 -0.14 -0.04 1.67 1.52 2yu8A1 ARG 30 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 2yu8A1 ARG 30 HD3 0.09 -0.04 -0.28 -0.04 3.22 2.95 2yu8A1 HIS 31 H -0.05 0.29 -0.31 -0.55 8.41 7.80 2yu8A1 HIS 31 HA 0.00 0.04 0.40 -0.75 4.63 4.32 2yu8A1 HIS 31 HB2 -0.04 0.01 0.14 -0.04 3.26 3.34 2yu8A1 HIS 31 HB3 -0.42 0.06 0.27 -0.04 3.20 3.06 2yu8A1 HIS 31 HD2 0.17 0.03 0.01 -0.04 6.97 7.13 2yu8A1 HIS 31 HE1 0.42 -0.12 -0.05 -0.04 7.75 7.95 2yu8A1 ARG 32 H 0.00 0.50 -0.25 -0.55 8.46 8.15 2yu8A1 ARG 32 HA 0.01 -0.05 0.30 -0.75 4.34 3.84 2yu8A1 ARG 32 HB2 -0.01 0.23 0.04 -0.04 1.90 2.12 2yu8A1 ARG 32 HB3 -0.01 -0.04 0.01 -0.04 1.80 1.72 2yu8A1 ARG 32 HG2 0.02 -0.11 0.05 -0.04 1.67 1.59 2yu8A1 ARG 32 HG3 0.05 0.23 0.11 -0.04 1.67 2.02 2yu8A1 ARG 32 HD2 -0.01 0.09 0.07 -0.04 3.22 3.33 2yu8A1 ARG 32 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 2yu8A1 ARG 33 H -0.04 0.32 -0.73 -0.55 8.46 7.45 2yu8A1 ARG 33 HA -0.01 -0.06 0.35 -0.75 4.34 3.86 2yu8A1 ARG 33 HB2 -0.03 0.26 0.17 -0.04 1.90 2.26 2yu8A1 ARG 33 HB3 -0.02 0.00 0.01 -0.04 1.80 1.74 2yu8A1 ARG 33 HG2 -0.01 -0.08 0.06 -0.04 1.67 1.60 2yu8A1 ARG 33 HG3 -0.02 0.07 0.13 -0.04 1.67 1.81 2yu8A1 ARG 33 HD2 -0.01 -0.01 0.05 -0.04 3.22 3.20 2yu8A1 ARG 33 HD3 -0.01 0.00 0.02 -0.04 3.22 3.19 2yu8A1 VAL 34 H -0.13 0.52 -0.10 -0.55 8.24 7.98 2yu8A1 VAL 34 HA -0.09 0.08 0.32 -0.75 4.13 3.69 2yu8A1 VAL 34 HB -0.18 -0.06 0.04 -0.04 2.12 1.87 2yu8A1 VAL 34 HG13 -0.04 -0.03 0.10 -0.04 0.97 0.96 2yu8A1 VAL 34 HG23 -0.62 -0.09 -0.10 -0.04 0.95 0.10 2yu8A1 HIS 35 H -0.02 0.41 -0.78 -0.55 8.41 7.47 2yu8A1 HIS 35 HA -0.04 0.09 0.56 -0.75 4.63 4.48 2yu8A1 HIS 35 HB2 -0.06 0.10 0.22 -0.04 3.26 3.48 2yu8A1 HIS 35 HB3 -0.02 -0.02 -0.00 -0.04 3.20 3.11 2yu8A1 HIS 35 HD2 0.00 0.06 -0.07 -0.04 6.97 6.92 2yu8A1 HIS 35 HE1 0.20 -0.14 -0.07 -0.04 7.75 7.70 2yu8A1 THR 36 H 0.09 0.17 0.11 -0.55 8.28 8.10 2yu8A1 THR 36 HA 0.03 -0.02 0.36 -0.75 4.39 4.01 2yu8A1 THR 36 HB 0.01 -0.06 0.12 -0.04 4.32 4.35 2yu8A1 THR 36 HG23 0.00 0.03 0.06 -0.04 1.22 1.27 2yu8A1 GLY 37 H -0.00 0.65 -0.32 -0.55 8.43 8.21 2yu8A1 GLY 37 HA2 -0.00 0.12 0.92 -0.51 4.01 4.54 2yu8A1 GLY 37 HA3 -0.01 -0.13 0.24 -0.51 4.01 3.61 2yu8A1 GLY 38 H -0.01 0.25 0.09 -0.55 8.43 8.21 2yu8A1 GLY 38 HA2 -0.02 -0.06 0.45 -0.51 4.01 3.87 2yu8A1 GLY 38 HA3 -0.04 0.24 0.34 -0.51 4.01 4.04 2yu8A1 LYS 39 H -0.02 0.11 0.03 -0.55 8.42 7.99 2yu8A1 LYS 39 HA -0.01 0.25 0.96 -0.75 4.32 4.77 2yu8A1 LYS 39 HB2 -0.01 -0.06 -0.05 -0.04 1.87 1.72 2yu8A1 LYS 39 HB3 -0.01 -0.05 0.20 -0.04 1.79 1.88 2yu8A1 LYS 39 HG2 -0.01 0.11 -0.06 -0.04 1.46 1.47 2yu8A1 LYS 39 HG3 -0.00 0.03 0.02 -0.04 1.46 1.46 2yu8A1 LYS 39 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 2yu8A1 LYS 39 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 2yu8A1 LYS 39 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2yu8A1 LYS 39 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 2yu8A1 PRO 40 HA -0.01 0.01 0.40 -0.51 4.44 4.32 2yu8A1 PRO 40 HB2 -0.01 0.03 0.09 -0.04 2.28 2.35 2yu8A1 PRO 40 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.03 2yu8A1 PRO 40 HG2 -0.01 0.10 -0.02 -0.04 2.03 2.05 2yu8A1 PRO 40 HG3 -0.02 0.03 0.01 -0.04 2.03 2.02 2yu8A1 PRO 40 HD2 -0.01 0.16 0.12 -0.04 3.68 3.91 2yu8A1 PRO 40 HD3 -0.02 0.12 -0.31 -0.04 3.65 3.40 2yu8A1 SER 41 H -0.01 0.02 0.14 -0.55 8.46 8.06 2yu8A1 SER 41 HA -0.00 0.03 0.38 -0.75 4.49 4.14 2yu8A1 SER 41 HB2 -0.00 -0.04 0.16 -0.04 3.95 4.03 2yu8A1 SER 41 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.92 2yu8A1 GLY 42 H -0.00 0.17 0.21 -0.55 8.43 8.27 2yu8A1 GLY 42 HA2 0.00 -0.01 0.36 -0.51 4.01 3.84 2yu8A1 GLY 42 HA3 -0.00 0.14 0.41 -0.51 4.01 4.04 2yu8A1 PRO 43 HA -0.00 0.04 0.44 -0.51 4.44 4.41 2yu8A1 PRO 43 HB2 0.00 0.10 0.05 -0.04 2.28 2.38 2yu8A1 PRO 43 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 2yu8A1 PRO 43 HG2 -0.00 0.05 -0.05 -0.04 2.03 1.99 2yu8A1 PRO 43 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2yu8A1 PRO 43 HD2 -0.00 0.17 0.17 -0.04 3.68 3.98 2yu8A1 PRO 43 HD3 0.00 0.11 0.17 -0.04 3.65 3.88 2yu8A1 SER 44 H -0.00 0.07 0.17 -0.55 8.46 8.15 2yu8A1 SER 44 HA -0.00 0.13 0.66 -0.75 4.49 4.52 2yu8A1 SER 44 HB2 -0.00 -0.05 0.17 -0.04 3.95 4.03 2yu8A1 SER 44 HB3 -0.00 0.04 0.00 -0.04 3.93 3.93 2yu8A1 SER 45 H -0.00 0.22 0.21 -0.55 8.46 8.35 2yu8A1 SER 45 HA -0.00 0.14 0.74 -0.75 4.49 4.61 2yu8A1 SER 45 HB2 -0.00 0.06 -0.06 -0.04 3.95 3.91 2yu8A1 SER 45 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2yu8A1 GLY 46 H -0.00 0.12 0.05 -0.55 8.43 8.05 2yu8A1 GLY 46 HA2 -0.00 0.23 0.63 -0.51 4.01 4.37 2yu8A1 GLY 46 HA3 -0.00 0.05 0.15 -0.51 4.01 3.70