============================================================================= 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 -4.448 11.270 -4.774 -99.200 -91.000 PHE 22 1.000 -4.917 4.917 1.333 -99.200 -91.000 HIS 27 0.900 -1.428 10.578 3.499 -99.200 -91.000 HIS 31 0.900 -3.223 0.212 1.399 -99.200 -91.000 HIS 35 0.900 -2.428 -4.687 -1.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu8A13 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 2yu8A13 GLY 1 HA3 0.00 -0.12 0.24 -0.51 4.01 3.62 2yu8A13 SER 2 H 0.00 0.04 0.09 -0.55 8.46 8.05 2yu8A13 SER 2 HA 0.00 -0.00 0.39 -0.75 4.49 4.12 2yu8A13 SER 2 HB2 0.00 -0.00 0.15 -0.04 3.95 4.06 2yu8A13 SER 2 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 2yu8A13 SER 3 H -0.00 0.18 0.25 -0.55 8.46 8.35 2yu8A13 SER 3 HA -0.00 0.16 0.72 -0.75 4.49 4.61 2yu8A13 SER 3 HB2 -0.00 0.23 -0.16 -0.04 3.95 3.98 2yu8A13 SER 3 HB3 -0.00 -0.08 0.01 -0.04 3.93 3.82 2yu8A13 GLY 4 H -0.00 0.17 0.06 -0.55 8.43 8.11 2yu8A13 GLY 4 HA2 -0.00 0.25 0.89 -0.51 4.01 4.64 2yu8A13 GLY 4 HA3 -0.00 0.01 0.38 -0.51 4.01 3.88 2yu8A13 SER 5 H -0.00 0.15 -0.32 -0.55 8.46 7.74 2yu8A13 SER 5 HA -0.00 0.04 0.49 -0.75 4.49 4.26 2yu8A13 SER 5 HB2 -0.01 0.01 0.04 -0.04 3.95 3.96 2yu8A13 SER 5 HB3 -0.01 0.10 0.07 -0.04 3.93 4.06 2yu8A13 SER 6 H -0.01 0.05 0.16 -0.55 8.46 8.12 2yu8A13 SER 6 HA -0.01 0.17 0.66 -0.75 4.49 4.56 2yu8A13 SER 6 HB2 -0.01 -0.03 0.11 -0.04 3.95 3.98 2yu8A13 SER 6 HB3 -0.01 0.03 0.14 -0.04 3.93 4.04 2yu8A13 GLY 7 H -0.01 0.10 0.10 -0.55 8.43 8.07 2yu8A13 GLY 7 HA2 -0.01 0.24 0.86 -0.51 4.01 4.59 2yu8A13 GLY 7 HA3 -0.02 0.03 0.28 -0.51 4.01 3.79 2yu8A13 THR 8 H -0.02 0.22 0.07 -0.55 8.28 8.01 2yu8A13 THR 8 HA -0.01 0.12 0.88 -0.75 4.39 4.63 2yu8A13 THR 8 HB -0.01 0.00 0.01 -0.04 4.32 4.28 2yu8A13 THR 8 HG23 -0.01 0.02 -0.26 -0.04 1.22 0.93 2yu8A13 GLY 9 H -0.01 0.12 -0.01 -0.55 8.43 7.98 2yu8A13 GLY 9 HA2 -0.00 0.01 0.32 -0.51 4.01 3.82 2yu8A13 GLY 9 HA3 -0.01 0.22 0.88 -0.51 4.01 4.59 2yu8A13 GLU 10 H 0.00 0.11 0.14 -0.55 8.60 8.30 2yu8A13 GLU 10 HA -0.00 0.17 0.78 -0.75 4.29 4.49 2yu8A13 GLU 10 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 2yu8A13 GLU 10 HB3 0.00 0.06 -0.07 -0.04 1.99 1.95 2yu8A13 GLU 10 HG2 -0.01 -0.08 -0.12 -0.04 2.34 2.09 2yu8A13 GLU 10 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.29 2yu8A13 LYS 11 H 0.02 0.25 0.15 -0.55 8.42 8.28 2yu8A13 LYS 11 HA 0.05 0.19 0.84 -0.75 4.32 4.64 2yu8A13 LYS 11 HB2 0.09 -0.01 -0.01 -0.04 1.87 1.90 2yu8A13 LYS 11 HB3 0.21 -0.01 0.16 -0.04 1.79 2.11 2yu8A13 LYS 11 HG2 0.12 -0.06 -0.12 -0.04 1.46 1.36 2yu8A13 LYS 11 HG3 0.08 0.08 -0.03 -0.04 1.46 1.55 2yu8A13 LYS 11 HD2 0.03 -0.06 -0.98 -0.04 1.69 0.64 2yu8A13 LYS 11 HD3 0.02 0.05 -0.38 -0.04 1.68 1.33 2yu8A13 LYS 11 HE2 0.04 -0.10 -0.19 -0.04 2.99 2.70 2yu8A13 LYS 11 HE3 0.03 0.00 -0.15 -0.04 2.99 2.83 2yu8A13 PRO 12 HA -0.08 0.10 0.42 -0.51 4.44 4.36 2yu8A13 PRO 12 HB2 -0.43 0.01 0.00 -0.04 2.28 1.82 2yu8A13 PRO 12 HB3 -0.15 0.03 0.10 -0.04 2.02 1.96 2yu8A13 PRO 12 HG2 -0.55 0.03 0.08 -0.04 2.03 1.54 2yu8A13 PRO 12 HG3 -0.12 0.04 0.10 -0.04 2.03 2.01 2yu8A13 PRO 12 HD2 0.14 0.16 0.29 -0.04 3.68 4.22 2yu8A13 PRO 12 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 2yu8A13 TYR 13 H 0.14 0.16 -0.23 -0.55 8.29 7.81 2yu8A13 TYR 13 HA 0.06 0.12 0.68 -0.75 4.56 4.67 2yu8A13 TYR 13 HB2 0.15 0.18 0.01 -0.04 3.06 3.36 2yu8A13 TYR 13 HB3 0.11 -0.06 -0.12 -0.04 2.98 2.87 2yu8A13 TYR 13 HD2 0.04 0.08 -0.06 -0.04 7.15 7.17 2yu8A13 TYR 13 HE2 0.01 0.04 0.03 -0.04 6.85 6.88 2yu8A13 LYS 14 H 0.12 0.29 0.17 -0.55 8.42 8.44 2yu8A13 LYS 14 HA 0.17 0.17 0.99 -0.75 4.32 4.90 2yu8A13 LYS 14 HB2 0.05 0.04 -0.13 -0.04 1.87 1.78 2yu8A13 LYS 14 HB3 0.05 -0.02 -0.02 -0.04 1.79 1.75 2yu8A13 LYS 14 HG2 0.06 -0.06 -0.50 -0.04 1.46 0.92 2yu8A13 LYS 14 HG3 0.04 0.17 -0.14 -0.04 1.46 1.49 2yu8A13 LYS 14 HD2 0.02 -0.02 -0.10 -0.04 1.69 1.55 2yu8A13 LYS 14 HD3 0.02 -0.06 -0.15 -0.04 1.68 1.45 2yu8A13 LYS 14 HE2 0.02 0.01 -0.12 -0.04 2.99 2.86 2yu8A13 LYS 14 HE3 0.01 0.06 -0.12 -0.04 2.99 2.90 2yu8A13 CYS 15 H 0.19 0.53 0.13 -0.55 8.50 8.79 2yu8A13 CYS 15 HA 0.13 0.12 0.67 -0.75 4.58 4.74 2yu8A13 CYS 15 HB2 0.37 0.09 0.04 -0.04 2.97 3.44 2yu8A13 CYS 15 HB3 0.27 -0.23 0.23 -0.04 2.97 3.20 2yu8A13 ASN 16 H 0.04 0.21 0.21 -0.55 8.53 8.45 2yu8A13 ASN 16 HA 0.02 0.19 0.49 -0.75 4.76 4.71 2yu8A13 ASN 16 HB2 -0.01 0.05 0.04 -0.04 2.88 2.92 2yu8A13 ASN 16 HB3 0.01 0.05 0.06 -0.04 2.79 2.87 2yu8A13 ASN 16 HD21 -0.05 0.08 -0.19 -0.04 7.03 6.83 2yu8A13 ASN 16 HD22 -0.02 0.02 0.02 -0.04 7.74 7.73 2yu8A13 GLU 17 H -0.05 -0.08 -0.21 -0.55 8.60 7.72 2yu8A13 GLU 17 HA -0.17 0.15 0.43 -0.75 4.29 3.95 2yu8A13 GLU 17 HB2 -0.89 -0.09 0.04 -0.04 2.09 1.10 2yu8A13 GLU 17 HB3 -1.19 0.10 0.03 -0.04 1.99 0.88 2yu8A13 GLU 17 HG2 -0.16 -0.18 0.09 -0.04 2.34 2.05 2yu8A13 GLU 17 HG3 -0.40 0.08 0.05 -0.04 2.34 2.04 2yu8A13 CYS 18 H 0.09 -0.17 -0.16 -0.55 8.50 7.71 2yu8A13 CYS 18 HA 0.13 0.29 0.88 -0.75 4.58 5.12 2yu8A13 CYS 18 HB2 0.17 0.07 -0.07 -0.04 2.97 3.10 2yu8A13 CYS 18 HB3 0.38 0.04 -0.10 -0.04 2.97 3.25 2yu8A13 GLY 19 H 0.13 -0.22 0.11 -0.55 8.43 7.90 2yu8A13 GLY 19 HA2 0.05 0.17 0.33 -0.51 4.01 4.04 2yu8A13 GLY 19 HA3 0.04 0.22 0.94 -0.51 4.01 4.71 2yu8A13 LYS 20 H 0.11 -0.15 0.24 -0.55 8.42 8.07 2yu8A13 LYS 20 HA -0.09 0.27 0.78 -0.75 4.32 4.51 2yu8A13 LYS 20 HB2 0.00 -0.12 0.10 -0.04 1.87 1.81 2yu8A13 LYS 20 HB3 -0.45 0.05 0.10 -0.04 1.79 1.45 2yu8A13 LYS 20 HG2 -0.11 0.10 -0.01 -0.04 1.46 1.40 2yu8A13 LYS 20 HG3 0.05 -0.03 -0.10 -0.04 1.46 1.34 2yu8A13 LYS 20 HD2 -0.32 -0.04 -0.02 -0.04 1.69 1.27 2yu8A13 LYS 20 HD3 -0.30 0.03 0.02 -0.04 1.68 1.38 2yu8A13 LYS 20 HE2 0.09 0.01 -0.05 -0.04 2.99 3.00 2yu8A13 LYS 20 HE3 0.07 -0.00 -0.02 -0.04 2.99 3.00 2yu8A13 VAL 21 H -0.46 0.24 0.23 -0.55 8.24 7.70 2yu8A13 VAL 21 HA 0.05 0.23 1.00 -0.75 4.13 4.66 2yu8A13 VAL 21 HB -0.13 -0.01 0.02 -0.04 2.12 1.96 2yu8A13 VAL 21 HG13 0.04 0.02 0.03 -0.04 0.97 1.02 2yu8A13 VAL 21 HG23 -0.03 0.02 -0.24 -0.04 0.95 0.66 2yu8A13 PHE 22 H 0.24 0.79 0.31 -0.55 8.34 9.12 2yu8A13 PHE 22 HA 0.02 0.16 0.74 -0.75 4.62 4.78 2yu8A13 PHE 22 HB2 0.04 0.04 -0.06 -0.04 3.15 3.13 2yu8A13 PHE 22 HB3 0.07 -0.16 0.13 -0.04 3.06 3.06 2yu8A13 PHE 22 HD2 0.00 -0.01 -0.21 -0.04 7.28 7.02 2yu8A13 PHE 22 HE2 -0.15 -0.03 -0.14 -0.04 7.38 7.03 2yu8A13 PHE 22 HZ -0.88 0.02 -0.07 -0.04 7.32 6.35 2yu8A13 THR 23 H 0.22 0.09 0.18 -0.55 8.28 8.22 2yu8A13 THR 23 HA 0.16 0.18 0.70 -0.75 4.39 4.67 2yu8A13 THR 23 HB 0.08 0.06 0.08 -0.04 4.32 4.50 2yu8A13 THR 23 HG23 0.16 -0.04 0.09 -0.04 1.22 1.39 2yu8A13 GLN 24 H 0.16 0.01 0.13 -0.55 8.47 8.22 2yu8A13 GLN 24 HA -0.50 0.30 0.92 -0.75 4.36 4.33 2yu8A13 GLN 24 HB2 -0.65 -0.04 0.08 -0.04 2.15 1.50 2yu8A13 GLN 24 HB3 -0.42 -0.09 0.11 -0.04 2.02 1.57 2yu8A13 GLN 24 HG2 -0.10 0.14 -0.09 -0.04 2.40 2.31 2yu8A13 GLN 24 HG3 0.04 0.01 -0.04 -0.04 2.39 2.35 2yu8A13 GLN 24 HE21 -0.10 0.02 0.05 -0.04 6.97 6.89 2yu8A13 GLN 24 HE22 -0.07 0.05 0.02 -0.04 7.69 7.65 2yu8A13 ASN 25 H -0.54 0.22 0.15 -0.55 8.53 7.82 2yu8A13 ASN 25 HA -0.32 0.14 0.46 -0.75 4.76 4.29 2yu8A13 ASN 25 HB2 -0.00 0.07 0.01 -0.04 2.88 2.92 2yu8A13 ASN 25 HB3 0.01 0.09 0.09 -0.04 2.79 2.93 2yu8A13 ASN 25 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.98 2yu8A13 ASN 25 HD22 -0.04 0.04 -0.01 -0.04 7.74 7.69 2yu8A13 SER 26 H -0.28 0.10 -0.00 -0.55 8.46 7.73 2yu8A13 SER 26 HA -0.13 0.12 0.32 -0.75 4.49 4.04 2yu8A13 SER 26 HB2 -0.19 0.04 0.11 -0.04 3.95 3.87 2yu8A13 SER 26 HB3 -0.41 -0.06 0.03 -0.04 3.93 3.46 2yu8A13 HIS 27 H -0.53 0.01 -0.48 -0.55 8.41 6.87 2yu8A13 HIS 27 HA -0.12 0.11 0.37 -0.75 4.63 4.23 2yu8A13 HIS 27 HB2 -0.14 0.04 0.07 -0.04 3.26 3.19 2yu8A13 HIS 27 HB3 -0.06 0.07 0.01 -0.04 3.20 3.18 2yu8A13 HIS 27 HD2 -0.03 0.06 -0.05 -0.04 6.97 6.90 2yu8A13 HIS 27 HE1 -0.02 0.05 0.03 -0.04 7.75 7.76 2yu8A13 LEU 28 H -0.30 0.26 -0.14 -0.55 8.37 7.65 2yu8A13 LEU 28 HA -1.08 0.00 0.30 -0.75 4.35 2.82 2yu8A13 LEU 28 HB2 -0.19 -0.01 -0.04 -0.04 1.64 1.36 2yu8A13 LEU 28 HB3 -0.12 0.09 0.13 -0.04 1.64 1.69 2yu8A13 LEU 28 HG -0.01 0.05 -0.40 -0.04 1.64 1.25 2yu8A13 LEU 28 HD13 0.11 -0.02 -0.16 -0.04 0.93 0.82 2yu8A13 LEU 28 HD23 0.17 0.01 -0.17 -0.04 0.89 0.85 2yu8A13 ALA 29 H -0.14 0.69 -0.22 -0.55 8.40 8.19 2yu8A13 ALA 29 HA -0.03 -0.00 0.31 -0.75 4.34 3.86 2yu8A13 ALA 29 HB3 -0.05 0.02 0.01 -0.04 1.41 1.35 2yu8A13 ARG 30 H -0.07 0.41 -0.22 -0.55 8.46 8.02 2yu8A13 ARG 30 HA -0.02 0.04 0.43 -0.75 4.34 4.04 2yu8A13 ARG 30 HB2 -0.01 0.10 0.17 -0.04 1.90 2.12 2yu8A13 ARG 30 HB3 0.00 -0.03 0.02 -0.04 1.80 1.75 2yu8A13 ARG 30 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 2yu8A13 ARG 30 HG3 -0.02 0.21 0.09 -0.04 1.67 1.90 2yu8A13 ARG 30 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 2yu8A13 ARG 30 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 2yu8A13 HIS 31 H -0.05 0.54 -0.07 -0.55 8.41 8.28 2yu8A13 HIS 31 HA -0.00 0.00 0.35 -0.75 4.63 4.22 2yu8A13 HIS 31 HB2 -0.16 -0.02 0.06 -0.04 3.26 3.09 2yu8A13 HIS 31 HB3 -0.30 0.14 0.18 -0.04 3.20 3.17 2yu8A13 HIS 31 HD2 0.19 -0.03 -0.09 -0.04 6.97 7.00 2yu8A13 HIS 31 HE1 0.13 0.04 -0.06 -0.04 7.75 7.82 2yu8A13 ARG 32 H 0.02 0.57 -0.18 -0.55 8.46 8.31 2yu8A13 ARG 32 HA 0.04 -0.11 0.29 -0.75 4.34 3.81 2yu8A13 ARG 32 HB2 -0.00 0.27 0.04 -0.04 1.90 2.17 2yu8A13 ARG 32 HB3 0.02 -0.01 0.01 -0.04 1.80 1.77 2yu8A13 ARG 32 HG2 0.05 -0.14 0.04 -0.04 1.67 1.58 2yu8A13 ARG 32 HG3 0.05 0.18 0.04 -0.04 1.67 1.91 2yu8A13 ARG 32 HD2 0.02 -0.10 -0.06 -0.04 3.22 3.04 2yu8A13 ARG 32 HD3 0.00 0.09 0.04 -0.04 3.22 3.30 2yu8A13 ARG 33 H -0.05 0.43 -0.74 -0.55 8.46 7.55 2yu8A13 ARG 33 HA -0.02 -0.03 0.24 -0.75 4.34 3.78 2yu8A13 ARG 33 HB2 -0.04 0.14 0.15 -0.04 1.90 2.11 2yu8A13 ARG 33 HB3 -0.03 -0.09 -0.03 -0.04 1.80 1.61 2yu8A13 ARG 33 HG2 -0.02 -0.08 0.05 -0.04 1.67 1.59 2yu8A13 ARG 33 HG3 -0.02 0.13 0.18 -0.04 1.67 1.92 2yu8A13 ARG 33 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 2yu8A13 ARG 33 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 2yu8A13 VAL 34 H -0.17 0.67 -0.15 -0.55 8.24 8.04 2yu8A13 VAL 34 HA -0.13 -0.03 0.33 -0.75 4.13 3.54 2yu8A13 VAL 34 HB -0.28 -0.05 -0.00 -0.04 2.12 1.75 2yu8A13 VAL 34 HG13 -0.12 0.00 0.07 -0.04 0.97 0.88 2yu8A13 VAL 34 HG23 -0.77 0.05 -0.12 -0.04 0.95 0.06 2yu8A13 HIS 35 H -0.10 0.51 -0.32 -0.55 8.41 7.96 2yu8A13 HIS 35 HA -0.03 0.01 0.54 -0.75 4.63 4.39 2yu8A13 HIS 35 HB2 -0.05 0.09 0.22 -0.04 3.26 3.49 2yu8A13 HIS 35 HB3 -0.02 -0.04 0.11 -0.04 3.20 3.21 2yu8A13 HIS 35 HD2 -0.00 0.06 -0.08 -0.04 6.97 6.90 2yu8A13 HIS 35 HE1 0.11 -0.12 -0.10 -0.04 7.75 7.60 2yu8A13 THR 36 H -0.02 0.45 -0.07 -0.55 8.28 8.10 2yu8A13 THR 36 HA 0.02 0.13 0.81 -0.75 4.39 4.59 2yu8A13 THR 36 HB -0.00 -0.11 0.23 -0.04 4.32 4.40 2yu8A13 THR 36 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06 2yu8A13 GLY 37 H 0.02 0.14 -0.13 -0.55 8.43 7.91 2yu8A13 GLY 37 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 2yu8A13 GLY 37 HA3 -0.00 0.07 0.59 -0.51 4.01 4.16 2yu8A13 GLY 38 H -0.01 0.28 0.19 -0.55 8.43 8.34 2yu8A13 GLY 38 HA2 0.01 0.12 0.60 -0.51 4.01 4.24 2yu8A13 GLY 38 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 2yu8A13 LYS 39 H 0.01 0.20 0.18 -0.55 8.42 8.25 2yu8A13 LYS 39 HA -0.01 0.22 0.91 -0.75 4.32 4.68 2yu8A13 LYS 39 HB2 -0.01 0.07 0.03 -0.04 1.87 1.93 2yu8A13 LYS 39 HB3 -0.02 0.03 -0.12 -0.04 1.79 1.64 2yu8A13 LYS 39 HG2 0.01 -0.06 0.00 -0.04 1.46 1.37 2yu8A13 LYS 39 HG3 0.01 -0.02 -0.23 -0.04 1.46 1.18 2yu8A13 LYS 39 HD2 0.00 0.05 -0.08 -0.04 1.69 1.62 2yu8A13 LYS 39 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.56 2yu8A13 LYS 39 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 2yu8A13 LYS 39 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 2yu8A13 PRO 40 HA 0.00 0.00 0.49 -0.51 4.44 4.43 2yu8A13 PRO 40 HB2 0.00 -0.03 0.05 -0.04 2.28 2.26 2yu8A13 PRO 40 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2yu8A13 PRO 40 HG2 -0.00 0.02 0.17 -0.04 2.03 2.18 2yu8A13 PRO 40 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 2yu8A13 PRO 40 HD2 -0.01 0.13 0.23 -0.04 3.68 3.99 2yu8A13 PRO 40 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 2yu8A13 SER 41 H 0.00 0.12 0.27 -0.55 8.46 8.31 2yu8A13 SER 41 HA 0.01 0.19 0.65 -0.75 4.49 4.58 2yu8A13 SER 41 HB2 0.01 0.06 0.07 -0.04 3.95 4.04 2yu8A13 SER 41 HB3 0.01 -0.06 0.13 -0.04 3.93 3.96 2yu8A13 GLY 42 H 0.00 -0.03 0.07 -0.55 8.43 7.93 2yu8A13 GLY 42 HA2 0.00 0.04 0.31 -0.51 4.01 3.86 2yu8A13 GLY 42 HA3 0.00 -0.01 0.31 -0.51 4.01 3.80 2yu8A13 PRO 43 HA 0.00 0.09 0.41 -0.51 4.44 4.43 2yu8A13 PRO 43 HB2 0.00 -0.07 -0.02 -0.04 2.28 2.15 2yu8A13 PRO 43 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2yu8A13 PRO 43 HG2 0.00 0.05 -0.02 -0.04 2.03 2.02 2yu8A13 PRO 43 HG3 0.00 0.04 0.01 -0.04 2.03 2.05 2yu8A13 PRO 43 HD2 0.00 -0.06 -0.41 -0.04 3.68 3.17 2yu8A13 PRO 43 HD3 0.00 0.10 0.04 -0.04 3.65 3.74 2yu8A13 SER 44 H 0.00 0.12 -0.23 -0.55 8.46 7.80 2yu8A13 SER 44 HA 0.00 0.03 0.28 -0.75 4.49 4.05 2yu8A13 SER 44 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 2yu8A13 SER 44 HB3 0.01 0.06 0.10 -0.04 3.93 4.05 2yu8A13 SER 45 H 0.00 -0.08 -0.55 -0.55 8.46 7.29 2yu8A13 SER 45 HA 0.00 0.15 0.40 -0.75 4.49 4.29 2yu8A13 SER 45 HB2 0.00 -0.00 -0.00 -0.04 3.95 3.91 2yu8A13 SER 45 HB3 0.00 -0.00 0.03 -0.04 3.93 3.92 2yu8A13 GLY 46 H 0.00 0.05 -0.20 -0.55 8.43 7.73 2yu8A13 GLY 46 HA2 0.00 0.29 0.71 -0.51 4.01 4.50 2yu8A13 GLY 46 HA3 0.00 -0.01 0.11 -0.51 4.01 3.61