============================================================================= 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 -4.348 11.409 -4.470 -99.200 -91.000 PHE 22 1.000 -4.766 4.741 1.096 -99.200 -91.000 HIS 27 0.900 -1.710 10.107 3.752 -99.200 -91.000 HIS 31 0.900 -3.062 0.263 1.294 -99.200 -91.000 HIS 35 0.900 -2.542 -4.821 -1.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu8A10 GLY 1 HA2 -0.00 -0.09 0.15 -0.51 4.01 3.56 2yu8A10 GLY 1 HA3 -0.00 0.01 0.17 -0.51 4.01 3.68 2yu8A10 SER 2 H -0.00 0.00 0.07 -0.55 8.46 7.98 2yu8A10 SER 2 HA -0.00 0.28 0.90 -0.75 4.49 4.91 2yu8A10 SER 2 HB2 -0.00 -0.16 0.16 -0.04 3.95 3.90 2yu8A10 SER 2 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.87 2yu8A10 SER 3 H -0.00 0.03 0.14 -0.55 8.46 8.08 2yu8A10 SER 3 HA -0.00 -0.02 0.33 -0.75 4.49 4.05 2yu8A10 SER 3 HB2 -0.00 0.29 -0.18 -0.04 3.95 4.01 2yu8A10 SER 3 HB3 -0.00 0.02 0.23 -0.04 3.93 4.13 2yu8A10 GLY 4 H -0.00 -0.07 -0.15 -0.55 8.43 7.66 2yu8A10 GLY 4 HA2 -0.00 -0.07 0.33 -0.51 4.01 3.76 2yu8A10 GLY 4 HA3 -0.00 0.06 0.30 -0.51 4.01 3.86 2yu8A10 SER 5 H -0.00 0.10 0.04 -0.55 8.46 8.05 2yu8A10 SER 5 HA -0.00 0.23 0.95 -0.75 4.49 4.91 2yu8A10 SER 5 HB2 -0.00 -0.08 0.07 -0.04 3.95 3.90 2yu8A10 SER 5 HB3 -0.01 -0.01 -0.04 -0.04 3.93 3.84 2yu8A10 SER 6 H -0.01 0.34 0.16 -0.55 8.46 8.41 2yu8A10 SER 6 HA -0.01 0.06 0.46 -0.75 4.49 4.26 2yu8A10 SER 6 HB2 -0.00 -0.05 -0.27 -0.04 3.95 3.58 2yu8A10 SER 6 HB3 -0.00 0.03 -0.01 -0.04 3.93 3.91 2yu8A10 GLY 7 H -0.01 0.21 0.18 -0.55 8.43 8.27 2yu8A10 GLY 7 HA2 -0.00 0.21 0.86 -0.51 4.01 4.56 2yu8A10 GLY 7 HA3 -0.01 0.03 0.26 -0.51 4.01 3.78 2yu8A10 THR 8 H -0.00 0.20 0.09 -0.55 8.28 8.02 2yu8A10 THR 8 HA 0.00 0.18 0.97 -0.75 4.39 4.78 2yu8A10 THR 8 HB 0.00 -0.00 0.16 -0.04 4.32 4.44 2yu8A10 THR 8 HG23 0.00 0.00 -0.10 -0.04 1.22 1.09 2yu8A10 GLY 9 H 0.00 0.31 0.09 -0.55 8.43 8.29 2yu8A10 GLY 9 HA2 0.01 0.06 0.40 -0.51 4.01 3.98 2yu8A10 GLY 9 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 2yu8A10 GLU 10 H 0.02 0.19 0.05 -0.55 8.60 8.32 2yu8A10 GLU 10 HA 0.00 0.21 0.92 -0.75 4.29 4.68 2yu8A10 GLU 10 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.04 2yu8A10 GLU 10 HB3 0.02 0.00 0.23 -0.04 1.99 2.20 2yu8A10 GLU 10 HG2 -0.01 0.05 0.01 -0.04 2.34 2.34 2yu8A10 GLU 10 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 2yu8A10 LYS 11 H 0.01 0.26 -0.14 -0.55 8.42 8.00 2yu8A10 LYS 11 HA 0.11 0.20 0.95 -0.75 4.32 4.82 2yu8A10 LYS 11 HB2 0.03 0.02 0.06 -0.04 1.87 1.95 2yu8A10 LYS 11 HB3 0.12 0.16 -0.09 -0.04 1.79 1.95 2yu8A10 LYS 11 HG2 0.09 -0.02 -0.24 -0.04 1.46 1.25 2yu8A10 LYS 11 HG3 0.04 -0.13 -0.38 -0.04 1.46 0.95 2yu8A10 LYS 11 HD2 -0.00 0.04 -0.15 -0.04 1.69 1.54 2yu8A10 LYS 11 HD3 0.01 -0.04 -0.23 -0.04 1.68 1.38 2yu8A10 LYS 11 HE2 -0.00 0.03 -0.11 -0.04 2.99 2.86 2yu8A10 LYS 11 HE3 0.02 -0.02 -0.13 -0.04 2.99 2.83 2yu8A10 PRO 12 HA -0.10 0.10 0.36 -0.51 4.44 4.30 2yu8A10 PRO 12 HB2 -0.35 0.02 -0.02 -0.04 2.28 1.88 2yu8A10 PRO 12 HB3 -0.17 0.03 0.05 -0.04 2.02 1.89 2yu8A10 PRO 12 HG2 -1.07 -0.02 0.01 -0.04 2.03 0.90 2yu8A10 PRO 12 HG3 -0.27 0.05 0.03 -0.04 2.03 1.80 2yu8A10 PRO 12 HD2 -0.01 0.12 0.27 -0.04 3.68 4.02 2yu8A10 PRO 12 HD3 -0.06 0.19 -0.23 -0.04 3.65 3.50 2yu8A10 TYR 13 H -0.03 0.12 -0.32 -0.55 8.29 7.51 2yu8A10 TYR 13 HA 0.07 0.10 0.59 -0.75 4.56 4.57 2yu8A10 TYR 13 HB2 0.17 0.14 0.11 -0.04 3.06 3.44 2yu8A10 TYR 13 HB3 0.12 -0.02 -0.08 -0.04 2.98 2.96 2yu8A10 TYR 13 HD2 0.05 0.15 -0.05 -0.04 7.15 7.26 2yu8A10 TYR 13 HE2 0.01 0.09 -0.07 -0.04 6.85 6.84 2yu8A10 LYS 14 H 0.13 0.28 0.23 -0.55 8.42 8.51 2yu8A10 LYS 14 HA 0.14 0.16 1.04 -0.75 4.32 4.90 2yu8A10 LYS 14 HB2 0.04 0.04 -0.11 -0.04 1.87 1.80 2yu8A10 LYS 14 HB3 0.05 -0.00 -0.00 -0.04 1.79 1.79 2yu8A10 LYS 14 HG2 0.05 -0.08 -0.45 -0.04 1.46 0.94 2yu8A10 LYS 14 HG3 0.04 0.23 -0.00 -0.04 1.46 1.69 2yu8A10 LYS 14 HD2 0.01 0.00 -0.11 -0.04 1.69 1.55 2yu8A10 LYS 14 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.52 2yu8A10 LYS 14 HE2 0.02 0.02 -0.09 -0.04 2.99 2.91 2yu8A10 LYS 14 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2yu8A10 CYS 15 H 0.16 0.66 0.19 -0.55 8.50 8.97 2yu8A10 CYS 15 HA 0.18 0.13 0.68 -0.75 4.58 4.81 2yu8A10 CYS 15 HB2 0.48 0.11 0.06 -0.04 2.97 3.57 2yu8A10 CYS 15 HB3 0.25 -0.33 0.27 -0.04 2.97 3.13 2yu8A10 ASN 16 H 0.06 0.22 0.19 -0.55 8.53 8.45 2yu8A10 ASN 16 HA 0.03 0.21 0.59 -0.75 4.76 4.83 2yu8A10 ASN 16 HB2 0.02 -0.01 0.11 -0.04 2.88 2.95 2yu8A10 ASN 16 HB3 0.01 0.04 0.17 -0.04 2.79 2.97 2yu8A10 ASN 16 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 2yu8A10 ASN 16 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2yu8A10 GLU 17 H 0.02 -0.16 -0.49 -0.55 8.60 7.42 2yu8A10 GLU 17 HA -0.11 0.27 0.84 -0.75 4.29 4.53 2yu8A10 GLU 17 HB2 -0.55 -0.09 0.06 -0.04 2.09 1.45 2yu8A10 GLU 17 HB3 -0.61 0.13 0.03 -0.04 1.99 1.50 2yu8A10 GLU 17 HG2 -0.08 -0.19 -0.00 -0.04 2.34 2.03 2yu8A10 GLU 17 HG3 -0.29 0.08 0.01 -0.04 2.34 2.10 2yu8A10 CYS 18 H 0.10 -0.18 0.03 -0.55 8.50 7.90 2yu8A10 CYS 18 HA 0.09 0.28 0.89 -0.75 4.58 5.08 2yu8A10 CYS 18 HB2 0.17 0.07 -0.04 -0.04 2.97 3.13 2yu8A10 CYS 18 HB3 0.38 0.07 -0.05 -0.04 2.97 3.33 2yu8A10 GLY 19 H 0.12 -0.24 0.17 -0.55 8.43 7.94 2yu8A10 GLY 19 HA2 0.04 0.18 0.32 -0.51 4.01 4.04 2yu8A10 GLY 19 HA3 0.03 0.24 0.94 -0.51 4.01 4.71 2yu8A10 LYS 20 H 0.09 -0.19 0.25 -0.55 8.42 8.02 2yu8A10 LYS 20 HA -0.13 0.27 0.81 -0.75 4.32 4.51 2yu8A10 LYS 20 HB2 -0.04 -0.11 0.10 -0.04 1.87 1.78 2yu8A10 LYS 20 HB3 -0.57 0.05 0.11 -0.04 1.79 1.34 2yu8A10 LYS 20 HG2 -0.13 0.08 0.00 -0.04 1.46 1.37 2yu8A10 LYS 20 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.27 2yu8A10 LYS 20 HD2 0.01 0.04 -0.04 -0.04 1.69 1.66 2yu8A10 LYS 20 HD3 -0.36 -0.04 -0.02 -0.04 1.68 1.22 2yu8A10 LYS 20 HE2 -0.16 0.03 0.01 -0.04 2.99 2.83 2yu8A10 LYS 20 HE3 -0.09 0.02 -0.01 -0.04 2.99 2.87 2yu8A10 VAL 21 H -0.51 0.23 0.22 -0.55 8.24 7.64 2yu8A10 VAL 21 HA -0.07 0.21 0.98 -0.75 4.13 4.50 2yu8A10 VAL 21 HB -0.14 -0.06 -0.03 -0.04 2.12 1.85 2yu8A10 VAL 21 HG13 0.02 0.00 -0.01 -0.04 0.97 0.94 2yu8A10 VAL 21 HG23 -0.06 -0.02 -0.32 -0.04 0.95 0.51 2yu8A10 PHE 22 H 0.19 0.87 0.32 -0.55 8.34 9.16 2yu8A10 PHE 22 HA 0.06 0.16 0.78 -0.75 4.62 4.87 2yu8A10 PHE 22 HB2 0.06 0.04 -0.01 -0.04 3.15 3.19 2yu8A10 PHE 22 HB3 0.12 -0.11 0.10 -0.04 3.06 3.12 2yu8A10 PHE 22 HD2 0.04 -0.00 -0.19 -0.04 7.28 7.09 2yu8A10 PHE 22 HE2 -0.09 -0.01 -0.14 -0.04 7.38 7.10 2yu8A10 PHE 22 HZ -1.23 0.01 -0.09 -0.04 7.32 5.98 2yu8A10 THR 23 H 0.26 0.19 0.14 -0.55 8.28 8.33 2yu8A10 THR 23 HA 0.23 0.19 0.71 -0.75 4.39 4.77 2yu8A10 THR 23 HB 0.11 0.03 0.07 -0.04 4.32 4.48 2yu8A10 THR 23 HG23 0.16 0.00 -0.02 -0.04 1.22 1.32 2yu8A10 GLN 24 H -0.00 0.11 -0.41 -0.55 8.47 7.62 2yu8A10 GLN 24 HA -0.57 0.21 0.63 -0.75 4.36 3.87 2yu8A10 GLN 24 HB2 -0.92 -0.07 -0.01 -0.04 2.15 1.11 2yu8A10 GLN 24 HB3 -0.57 -0.13 0.08 -0.04 2.02 1.35 2yu8A10 GLN 24 HG2 -0.15 0.21 0.21 -0.04 2.40 2.62 2yu8A10 GLN 24 HG3 -0.07 -0.01 -0.32 -0.04 2.39 1.94 2yu8A10 GLN 24 HE21 -0.01 0.07 0.03 -0.04 6.97 7.02 2yu8A10 GLN 24 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 2yu8A10 ASN 25 H -0.72 0.27 0.14 -0.55 8.53 7.67 2yu8A10 ASN 25 HA -0.40 0.13 0.42 -0.75 4.76 4.15 2yu8A10 ASN 25 HB2 -0.12 0.07 0.10 -0.04 2.88 2.89 2yu8A10 ASN 25 HB3 -0.18 0.01 0.09 -0.04 2.79 2.67 2yu8A10 ASN 25 HD21 0.19 -0.01 0.02 -0.04 7.03 7.20 2yu8A10 ASN 25 HD22 0.06 0.06 0.00 -0.04 7.74 7.82 2yu8A10 SER 26 H -0.35 0.07 -0.17 -0.55 8.46 7.47 2yu8A10 SER 26 HA -0.14 0.15 0.41 -0.75 4.49 4.16 2yu8A10 SER 26 HB2 -0.34 -0.05 0.07 -0.04 3.95 3.58 2yu8A10 SER 26 HB3 -0.10 0.10 0.01 -0.04 3.93 3.89 2yu8A10 HIS 27 H -0.53 0.07 -0.19 -0.55 8.41 7.22 2yu8A10 HIS 27 HA -0.17 0.11 0.34 -0.75 4.63 4.16 2yu8A10 HIS 27 HB2 -0.13 0.02 0.05 -0.04 3.26 3.16 2yu8A10 HIS 27 HB3 -0.07 0.08 0.03 -0.04 3.20 3.20 2yu8A10 HIS 27 HD2 -0.05 0.02 -0.06 -0.04 6.97 6.84 2yu8A10 HIS 27 HE1 0.00 0.06 -0.03 -0.04 7.75 7.74 2yu8A10 LEU 28 H -0.33 0.27 -0.40 -0.55 8.37 7.37 2yu8A10 LEU 28 HA -1.10 0.04 0.34 -0.75 4.35 2.88 2yu8A10 LEU 28 HB2 0.03 -0.02 -0.06 -0.04 1.64 1.55 2yu8A10 LEU 28 HB3 -0.11 0.08 0.07 -0.04 1.64 1.64 2yu8A10 LEU 28 HG 0.04 0.06 -0.31 -0.04 1.64 1.38 2yu8A10 LEU 28 HD13 0.23 -0.02 -0.17 -0.04 0.93 0.93 2yu8A10 LEU 28 HD23 0.22 -0.01 -0.15 -0.04 0.89 0.91 2yu8A10 ALA 29 H -0.16 0.42 -0.23 -0.55 8.40 7.88 2yu8A10 ALA 29 HA -0.04 0.04 0.46 -0.75 4.34 4.04 2yu8A10 ALA 29 HB3 -0.06 0.05 0.12 -0.04 1.41 1.48 2yu8A10 ARG 30 H -0.09 0.63 0.00 -0.55 8.46 8.45 2yu8A10 ARG 30 HA -0.03 0.07 0.41 -0.75 4.34 4.04 2yu8A10 ARG 30 HB2 -0.01 -0.00 0.05 -0.04 1.90 1.89 2yu8A10 ARG 30 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.80 2yu8A10 ARG 30 HG2 -0.06 0.06 0.18 -0.04 1.67 1.81 2yu8A10 ARG 30 HG3 -0.01 0.04 -0.22 -0.04 1.67 1.44 2yu8A10 ARG 30 HD2 0.04 -0.06 -0.09 -0.04 3.22 3.08 2yu8A10 ARG 30 HD3 0.02 -0.05 -0.02 -0.04 3.22 3.13 2yu8A10 HIS 31 H -0.09 0.38 -0.38 -0.55 8.41 7.78 2yu8A10 HIS 31 HA -0.04 0.04 0.42 -0.75 4.63 4.29 2yu8A10 HIS 31 HB2 -0.21 -0.00 0.08 -0.04 3.26 3.09 2yu8A10 HIS 31 HB3 -0.43 0.07 0.18 -0.04 3.20 2.97 2yu8A10 HIS 31 HD2 0.27 -0.01 -0.07 -0.04 6.97 7.11 2yu8A10 HIS 31 HE1 0.08 0.04 -0.07 -0.04 7.75 7.75 2yu8A10 ARG 32 H -0.04 0.49 -0.16 -0.55 8.46 8.20 2yu8A10 ARG 32 HA -0.04 -0.07 0.30 -0.75 4.34 3.78 2yu8A10 ARG 32 HB2 -0.02 0.28 0.12 -0.04 1.90 2.25 2yu8A10 ARG 32 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 2yu8A10 ARG 32 HG2 0.05 -0.13 0.09 -0.04 1.67 1.64 2yu8A10 ARG 32 HG3 0.05 0.27 0.15 -0.04 1.67 2.10 2yu8A10 ARG 32 HD2 0.03 -0.06 -0.00 -0.04 3.22 3.15 2yu8A10 ARG 32 HD3 0.01 0.05 0.05 -0.04 3.22 3.28 2yu8A10 ARG 33 H -0.08 0.22 -1.03 -0.55 8.46 7.03 2yu8A10 ARG 33 HA -0.03 0.05 0.36 -0.75 4.34 3.96 2yu8A10 ARG 33 HB2 -0.05 0.15 0.16 -0.04 1.90 2.12 2yu8A10 ARG 33 HB3 -0.03 -0.03 -0.01 -0.04 1.80 1.69 2yu8A10 ARG 33 HG2 -0.03 0.02 0.08 -0.04 1.67 1.70 2yu8A10 ARG 33 HG3 -0.02 -0.08 0.09 -0.04 1.67 1.61 2yu8A10 ARG 33 HD2 -0.02 0.05 0.05 -0.04 3.22 3.26 2yu8A10 ARG 33 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 2yu8A10 VAL 34 H -0.17 0.54 -0.02 -0.55 8.24 8.04 2yu8A10 VAL 34 HA -0.11 -0.01 0.25 -0.75 4.13 3.51 2yu8A10 VAL 34 HB -0.19 -0.04 0.04 -0.04 2.12 1.88 2yu8A10 VAL 34 HG13 -0.01 -0.04 0.08 -0.04 0.97 0.96 2yu8A10 VAL 34 HG23 -0.71 -0.03 -0.16 -0.04 0.95 0.01 2yu8A10 HIS 35 H -0.12 0.30 -1.01 -0.55 8.41 7.03 2yu8A10 HIS 35 HA -0.04 0.13 0.71 -0.75 4.63 4.68 2yu8A10 HIS 35 HB2 -0.07 0.12 0.20 -0.04 3.26 3.48 2yu8A10 HIS 35 HB3 -0.03 0.00 0.02 -0.04 3.20 3.15 2yu8A10 HIS 35 HD2 -0.22 -0.03 -0.04 -0.04 6.97 6.63 2yu8A10 HIS 35 HE1 0.05 -0.00 -0.15 -0.04 7.75 7.60 2yu8A10 THR 36 H 0.07 0.29 0.13 -0.55 8.28 8.22 2yu8A10 THR 36 HA 0.03 -0.00 0.47 -0.75 4.39 4.13 2yu8A10 THR 36 HB 0.01 -0.05 0.10 -0.04 4.32 4.34 2yu8A10 THR 36 HG23 0.00 0.02 0.07 -0.04 1.22 1.27 2yu8A10 GLY 37 H 0.01 0.27 0.15 -0.55 8.43 8.31 2yu8A10 GLY 37 HA2 -0.00 -0.08 0.28 -0.51 4.01 3.70 2yu8A10 GLY 37 HA3 -0.01 0.14 0.51 -0.51 4.01 4.14 2yu8A10 GLY 38 H 0.00 0.11 0.08 -0.55 8.43 8.08 2yu8A10 GLY 38 HA2 0.00 -0.04 0.33 -0.51 4.01 3.79 2yu8A10 GLY 38 HA3 0.00 0.19 0.98 -0.51 4.01 4.66 2yu8A10 LYS 39 H 0.01 0.18 0.07 -0.55 8.42 8.13 2yu8A10 LYS 39 HA 0.01 0.08 0.59 -0.75 4.32 4.25 2yu8A10 LYS 39 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 2yu8A10 LYS 39 HB3 0.02 0.03 0.03 -0.04 1.79 1.82 2yu8A10 LYS 39 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.26 2yu8A10 LYS 39 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 2yu8A10 LYS 39 HD2 0.01 0.13 -0.05 -0.04 1.69 1.75 2yu8A10 LYS 39 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.55 2yu8A10 LYS 39 HE2 0.02 -0.05 -0.13 -0.04 2.99 2.79 2yu8A10 LYS 39 HE3 0.02 0.15 -0.30 -0.04 2.99 2.82 2yu8A10 PRO 40 HA 0.02 0.06 0.44 -0.51 4.44 4.45 2yu8A10 PRO 40 HB2 0.01 0.00 0.02 -0.04 2.28 2.27 2yu8A10 PRO 40 HB3 0.01 -0.00 0.13 -0.04 2.02 2.11 2yu8A10 PRO 40 HG2 0.01 0.03 0.21 -0.04 2.03 2.24 2yu8A10 PRO 40 HG3 0.01 0.01 0.13 -0.04 2.03 2.14 2yu8A10 PRO 40 HD2 0.01 0.12 0.28 -0.04 3.68 4.05 2yu8A10 PRO 40 HD3 0.01 0.19 0.30 -0.04 3.65 4.12 2yu8A10 SER 41 H 0.02 0.27 0.12 -0.55 8.46 8.32 2yu8A10 SER 41 HA 0.05 0.10 0.32 -0.75 4.49 4.20 2yu8A10 SER 41 HB2 0.02 0.24 -0.12 -0.04 3.95 4.05 2yu8A10 SER 41 HB3 0.01 -0.06 -0.12 -0.04 3.93 3.73 2yu8A10 GLY 42 H 0.03 0.11 0.09 -0.55 8.43 8.11 2yu8A10 GLY 42 HA2 0.02 0.04 0.42 -0.51 4.01 3.99 2yu8A10 GLY 42 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 2yu8A10 PRO 43 HA 0.01 0.14 0.38 -0.51 4.44 4.46 2yu8A10 PRO 43 HB2 0.01 -0.01 0.00 -0.04 2.28 2.24 2yu8A10 PRO 43 HB3 0.01 0.05 0.09 -0.04 2.02 2.14 2yu8A10 PRO 43 HG2 0.01 -0.02 0.09 -0.04 2.03 2.07 2yu8A10 PRO 43 HG3 0.01 0.07 0.08 -0.04 2.03 2.16 2yu8A10 PRO 43 HD2 0.01 0.09 0.25 -0.04 3.68 4.00 2yu8A10 PRO 43 HD3 0.02 0.14 0.18 -0.04 3.65 3.95 2yu8A10 SER 44 H 0.01 0.04 -0.24 -0.55 8.46 7.73 2yu8A10 SER 44 HA 0.01 -0.00 0.28 -0.75 4.49 4.02 2yu8A10 SER 44 HB2 0.01 -0.05 0.19 -0.04 3.95 4.05 2yu8A10 SER 44 HB3 0.01 0.04 -0.01 -0.04 3.93 3.92 2yu8A10 SER 45 H 0.01 -0.04 -0.36 -0.55 8.46 7.52 2yu8A10 SER 45 HA 0.00 0.21 0.85 -0.75 4.49 4.80 2yu8A10 SER 45 HB2 0.01 -0.05 -0.06 -0.04 3.95 3.80 2yu8A10 SER 45 HB3 0.00 -0.04 0.07 -0.04 3.93 3.92 2yu8A10 GLY 46 H 0.00 0.15 0.04 -0.55 8.43 8.08 2yu8A10 GLY 46 HA2 0.00 0.15 0.36 -0.51 4.01 4.01 2yu8A10 GLY 46 HA3 0.00 0.09 0.13 -0.51 4.01 3.73