============================================================================= 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 -4.492 11.395 -4.432 -99.200 -91.000 PHE 22 1.000 -4.791 4.859 1.026 -99.200 -91.000 HIS 27 0.900 -1.640 10.472 3.384 -99.200 -91.000 HIS 31 0.900 -3.094 0.127 1.532 -99.200 -91.000 HIS 35 0.900 -2.311 -4.912 -1.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yu8A17 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2yu8A17 GLY 1 HA3 -0.00 -0.03 0.20 -0.51 4.01 3.67 2yu8A17 SER 2 H -0.00 0.22 -0.00 -0.55 8.46 8.14 2yu8A17 SER 2 HA -0.00 0.07 0.83 -0.75 4.49 4.63 2yu8A17 SER 2 HB2 -0.00 0.04 0.06 -0.04 3.95 4.01 2yu8A17 SER 2 HB3 -0.00 -0.06 -0.02 -0.04 3.93 3.81 2yu8A17 SER 3 H -0.00 0.14 0.06 -0.55 8.46 8.11 2yu8A17 SER 3 HA 0.00 0.12 0.43 -0.75 4.49 4.29 2yu8A17 SER 3 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 2yu8A17 SER 3 HB3 0.00 -0.07 -0.02 -0.04 3.93 3.80 2yu8A17 GLY 4 H -0.00 -0.06 -0.06 -0.55 8.43 7.76 2yu8A17 GLY 4 HA2 -0.00 -0.00 0.24 -0.51 4.01 3.73 2yu8A17 GLY 4 HA3 -0.00 0.25 0.61 -0.51 4.01 4.36 2yu8A17 SER 5 H -0.00 0.01 0.09 -0.55 8.46 8.02 2yu8A17 SER 5 HA 0.00 0.08 0.33 -0.75 4.49 4.14 2yu8A17 SER 5 HB2 0.00 -0.06 0.18 -0.04 3.95 4.03 2yu8A17 SER 5 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 2yu8A17 SER 6 H 0.00 0.08 0.00 -0.55 8.46 8.00 2yu8A17 SER 6 HA 0.00 0.23 0.85 -0.75 4.49 4.82 2yu8A17 SER 6 HB2 0.00 -0.02 0.07 -0.04 3.95 3.97 2yu8A17 SER 6 HB3 0.00 0.02 -0.10 -0.04 3.93 3.81 2yu8A17 GLY 7 H 0.00 0.09 0.13 -0.55 8.43 8.11 2yu8A17 GLY 7 HA2 -0.00 0.00 0.28 -0.51 4.01 3.78 2yu8A17 GLY 7 HA3 -0.00 0.20 0.87 -0.51 4.01 4.58 2yu8A17 THR 8 H 0.00 0.15 0.22 -0.55 8.28 8.10 2yu8A17 THR 8 HA 0.00 0.10 0.50 -0.75 4.39 4.23 2yu8A17 THR 8 HB 0.00 0.20 -0.19 -0.04 4.32 4.29 2yu8A17 THR 8 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 2yu8A17 GLY 9 H 0.00 0.13 0.01 -0.55 8.43 8.02 2yu8A17 GLY 9 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 2yu8A17 GLY 9 HA3 0.01 0.17 0.77 -0.51 4.01 4.44 2yu8A17 GLU 10 H 0.01 0.20 0.15 -0.55 8.60 8.41 2yu8A17 GLU 10 HA 0.02 0.19 0.81 -0.75 4.29 4.55 2yu8A17 GLU 10 HB2 0.01 0.03 -0.01 -0.04 2.09 2.08 2yu8A17 GLU 10 HB3 0.02 -0.05 0.13 -0.04 1.99 2.04 2yu8A17 GLU 10 HG2 -0.00 0.02 -0.04 -0.04 2.34 2.27 2yu8A17 GLU 10 HG3 -0.00 0.12 -0.04 -0.04 2.34 2.38 2yu8A17 LYS 11 H 0.04 0.08 0.12 -0.55 8.42 8.11 2yu8A17 LYS 11 HA 0.10 0.11 0.48 -0.75 4.32 4.26 2yu8A17 LYS 11 HB2 0.17 0.04 0.13 -0.04 1.87 2.17 2yu8A17 LYS 11 HB3 0.25 0.05 0.23 -0.04 1.79 2.29 2yu8A17 LYS 11 HG2 0.05 -0.07 0.06 -0.04 1.46 1.45 2yu8A17 LYS 11 HG3 0.07 -0.03 -0.16 -0.04 1.46 1.30 2yu8A17 LYS 11 HD2 0.07 0.03 -0.03 -0.04 1.69 1.72 2yu8A17 LYS 11 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 2yu8A17 LYS 11 HE2 0.05 -0.01 0.03 -0.04 2.99 3.02 2yu8A17 LYS 11 HE3 0.06 -0.09 0.08 -0.04 2.99 2.99 2yu8A17 PRO 12 HA -0.03 0.11 0.39 -0.51 4.44 4.41 2yu8A17 PRO 12 HB2 -0.29 0.00 0.04 -0.04 2.28 1.99 2yu8A17 PRO 12 HB3 -0.07 0.04 0.13 -0.04 2.02 2.08 2yu8A17 PRO 12 HG2 -0.27 0.01 0.04 -0.04 2.03 1.77 2yu8A17 PRO 12 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2yu8A17 PRO 12 HD2 0.28 0.11 0.28 -0.04 3.68 4.31 2yu8A17 PRO 12 HD3 0.08 0.17 0.23 -0.04 3.65 4.10 2yu8A17 TYR 13 H 0.34 0.11 -0.46 -0.55 8.29 7.72 2yu8A17 TYR 13 HA 0.07 0.13 0.71 -0.75 4.56 4.72 2yu8A17 TYR 13 HB2 0.18 0.19 0.04 -0.04 3.06 3.42 2yu8A17 TYR 13 HB3 0.13 -0.03 -0.12 -0.04 2.98 2.92 2yu8A17 TYR 13 HD2 0.04 0.01 -0.11 -0.04 7.15 7.06 2yu8A17 TYR 13 HE2 0.01 -0.02 0.02 -0.04 6.85 6.82 2yu8A17 LYS 14 H 0.11 0.30 0.17 -0.55 8.42 8.45 2yu8A17 LYS 14 HA 0.21 0.25 0.94 -0.75 4.32 4.96 2yu8A17 LYS 14 HB2 0.07 0.06 -0.22 -0.04 1.87 1.74 2yu8A17 LYS 14 HB3 0.06 0.02 -0.08 -0.04 1.79 1.75 2yu8A17 LYS 14 HG2 0.04 0.02 -0.20 -0.04 1.46 1.28 2yu8A17 LYS 14 HG3 0.08 0.04 -0.36 -0.04 1.46 1.18 2yu8A17 LYS 14 HD2 0.06 -0.12 -0.42 -0.04 1.69 1.17 2yu8A17 LYS 14 HD3 0.04 0.01 -0.21 -0.04 1.68 1.48 2yu8A17 LYS 14 HE2 0.02 0.08 -0.24 -0.04 2.99 2.80 2yu8A17 LYS 14 HE3 0.02 0.01 -0.12 -0.04 2.99 2.85 2yu8A17 CYS 15 H 0.20 0.45 0.23 -0.55 8.50 8.83 2yu8A17 CYS 15 HA 0.14 0.18 0.83 -0.75 4.58 4.98 2yu8A17 CYS 15 HB2 0.46 0.18 0.14 -0.04 2.97 3.71 2yu8A17 CYS 15 HB3 0.28 -0.42 0.34 -0.04 2.97 3.14 2yu8A17 ASN 16 H 0.04 0.25 0.16 -0.55 8.53 8.43 2yu8A17 ASN 16 HA 0.02 0.19 0.53 -0.75 4.76 4.75 2yu8A17 ASN 16 HB2 -0.00 -0.00 0.10 -0.04 2.88 2.93 2yu8A17 ASN 16 HB3 -0.01 0.05 0.17 -0.04 2.79 2.96 2yu8A17 ASN 16 HD21 0.02 -0.02 0.05 -0.04 7.03 7.04 2yu8A17 ASN 16 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 2yu8A17 GLU 17 H -0.01 -0.17 -0.62 -0.55 8.60 7.26 2yu8A17 GLU 17 HA -0.15 0.27 0.85 -0.75 4.29 4.51 2yu8A17 GLU 17 HB2 -0.72 -0.10 0.05 -0.04 2.09 1.28 2yu8A17 GLU 17 HB3 -0.94 0.09 0.02 -0.04 1.99 1.11 2yu8A17 GLU 17 HG2 -0.14 -0.19 -0.03 -0.04 2.34 1.94 2yu8A17 GLU 17 HG3 -0.36 0.10 0.02 -0.04 2.34 2.06 2yu8A17 CYS 18 H 0.10 -0.18 0.03 -0.55 8.50 7.90 2yu8A17 CYS 18 HA 0.11 0.29 0.91 -0.75 4.58 5.14 2yu8A17 CYS 18 HB2 0.19 0.07 -0.04 -0.04 2.97 3.14 2yu8A17 CYS 18 HB3 0.41 0.04 -0.07 -0.04 2.97 3.31 2yu8A17 GLY 19 H 0.16 -0.20 0.17 -0.55 8.43 8.01 2yu8A17 GLY 19 HA2 0.06 0.16 0.33 -0.51 4.01 4.06 2yu8A17 GLY 19 HA3 0.05 0.26 0.97 -0.51 4.01 4.78 2yu8A17 LYS 20 H 0.14 -0.03 0.29 -0.55 8.42 8.27 2yu8A17 LYS 20 HA -0.12 0.25 1.01 -0.75 4.32 4.71 2yu8A17 LYS 20 HB2 -0.01 -0.10 0.11 -0.04 1.87 1.83 2yu8A17 LYS 20 HB3 -0.55 0.11 -0.00 -0.04 1.79 1.31 2yu8A17 LYS 20 HG2 -0.11 0.11 -0.05 -0.04 1.46 1.37 2yu8A17 LYS 20 HG3 0.05 -0.09 -0.25 -0.04 1.46 1.13 2yu8A17 LYS 20 HD2 -0.26 -0.04 -0.04 -0.04 1.69 1.31 2yu8A17 LYS 20 HD3 -0.29 0.02 -0.02 -0.04 1.68 1.35 2yu8A17 LYS 20 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 2yu8A17 LYS 20 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.91 2yu8A17 VAL 21 H -0.26 0.18 0.20 -0.55 8.24 7.80 2yu8A17 VAL 21 HA 0.07 0.31 1.06 -0.75 4.13 4.82 2yu8A17 VAL 21 HB -0.09 -0.05 0.04 -0.04 2.12 1.97 2yu8A17 VAL 21 HG13 0.07 -0.03 0.05 -0.04 0.97 1.02 2yu8A17 VAL 21 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.80 2yu8A17 PHE 22 H 0.27 0.77 0.33 -0.55 8.34 9.16 2yu8A17 PHE 22 HA 0.00 0.15 0.80 -0.75 4.62 4.83 2yu8A17 PHE 22 HB2 0.07 0.06 -0.06 -0.04 3.15 3.17 2yu8A17 PHE 22 HB3 0.08 -0.17 0.10 -0.04 3.06 3.03 2yu8A17 PHE 22 HD2 0.04 -0.00 -0.21 -0.04 7.28 7.07 2yu8A17 PHE 22 HE2 -0.05 0.02 -0.13 -0.04 7.38 7.17 2yu8A17 PHE 22 HZ -0.91 -0.01 -0.09 -0.04 7.32 6.26 2yu8A17 THR 23 H 0.18 0.11 0.18 -0.55 8.28 8.20 2yu8A17 THR 23 HA 0.03 0.15 0.68 -0.75 4.39 4.50 2yu8A17 THR 23 HB 0.03 0.04 0.11 -0.04 4.32 4.46 2yu8A17 THR 23 HG23 0.16 -0.02 0.08 -0.04 1.22 1.39 2yu8A17 GLN 24 H 0.10 0.02 0.10 -0.55 8.47 8.14 2yu8A17 GLN 24 HA -0.83 0.31 0.92 -0.75 4.36 4.00 2yu8A17 GLN 24 HB2 -0.58 -0.05 0.05 -0.04 2.15 1.54 2yu8A17 GLN 24 HB3 -0.38 -0.10 0.09 -0.04 2.02 1.59 2yu8A17 GLN 24 HG2 -0.08 -0.00 -0.24 -0.04 2.40 2.03 2yu8A17 GLN 24 HG3 -0.12 0.04 -0.01 -0.04 2.39 2.26 2yu8A17 GLN 24 HE21 -0.05 0.00 -0.06 -0.04 6.97 6.82 2yu8A17 GLN 24 HE22 -0.01 0.02 0.04 -0.04 7.69 7.71 2yu8A17 ASN 25 H -0.30 0.21 0.13 -0.55 8.53 8.03 2yu8A17 ASN 25 HA 0.15 0.14 0.41 -0.75 4.76 4.70 2yu8A17 ASN 25 HB2 0.05 0.06 -0.01 -0.04 2.88 2.94 2yu8A17 ASN 25 HB3 0.31 0.11 0.09 -0.04 2.79 3.25 2yu8A17 ASN 25 HD21 0.31 0.07 0.08 -0.04 7.03 7.44 2yu8A17 ASN 25 HD22 0.05 0.06 0.08 -0.04 7.74 7.89 2yu8A17 SER 26 H -0.19 0.13 -0.00 -0.55 8.46 7.85 2yu8A17 SER 26 HA -0.10 0.10 0.32 -0.75 4.49 4.06 2yu8A17 SER 26 HB2 -0.42 -0.10 0.07 -0.04 3.95 3.46 2yu8A17 SER 26 HB3 -0.14 0.10 -0.01 -0.04 3.93 3.84 2yu8A17 HIS 27 H -0.64 0.04 -0.30 -0.55 8.41 6.97 2yu8A17 HIS 27 HA -0.08 0.06 0.32 -0.75 4.63 4.18 2yu8A17 HIS 27 HB2 -0.03 0.05 0.05 -0.04 3.26 3.28 2yu8A17 HIS 27 HB3 0.12 0.07 0.03 -0.04 3.20 3.38 2yu8A17 HIS 27 HD2 -0.01 0.05 -0.01 -0.04 6.97 6.96 2yu8A17 HIS 27 HE1 -0.03 0.05 0.02 -0.04 7.75 7.74 2yu8A17 LEU 28 H -0.28 0.26 -0.27 -0.55 8.37 7.54 2yu8A17 LEU 28 HA -1.41 0.01 0.34 -0.75 4.35 2.53 2yu8A17 LEU 28 HB2 -0.18 -0.03 -0.02 -0.04 1.64 1.37 2yu8A17 LEU 28 HB3 -0.08 0.12 0.20 -0.04 1.64 1.85 2yu8A17 LEU 28 HG -0.03 0.02 -0.32 -0.04 1.64 1.27 2yu8A17 LEU 28 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.74 2yu8A17 LEU 28 HD23 0.15 0.00 -0.09 -0.04 0.89 0.91 2yu8A17 ALA 29 H -0.12 0.66 -0.04 -0.55 8.40 8.35 2yu8A17 ALA 29 HA -0.04 0.01 0.37 -0.75 4.34 3.93 2yu8A17 ALA 29 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 2yu8A17 ARG 30 H -0.06 0.71 -0.05 -0.55 8.46 8.51 2yu8A17 ARG 30 HA -0.01 0.02 0.36 -0.75 4.34 3.96 2yu8A17 ARG 30 HB2 0.01 0.08 0.08 -0.04 1.90 2.04 2yu8A17 ARG 30 HB3 0.02 -0.02 0.01 -0.04 1.80 1.77 2yu8A17 ARG 30 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.61 2yu8A17 ARG 30 HG3 -0.02 0.11 -0.03 -0.04 1.67 1.69 2yu8A17 ARG 30 HD2 0.02 -0.07 -0.09 -0.04 3.22 3.03 2yu8A17 ARG 30 HD3 0.05 -0.01 -0.07 -0.04 3.22 3.15 2yu8A17 HIS 31 H -0.04 0.52 -0.27 -0.55 8.41 8.08 2yu8A17 HIS 31 HA 0.02 -0.00 0.43 -0.75 4.63 4.32 2yu8A17 HIS 31 HB2 0.02 -0.02 0.09 -0.04 3.26 3.31 2yu8A17 HIS 31 HB3 -0.31 0.18 0.21 -0.04 3.20 3.23 2yu8A17 HIS 31 HD2 0.24 -0.01 -0.06 -0.04 6.97 7.10 2yu8A17 HIS 31 HE1 0.09 0.03 -0.04 -0.04 7.75 7.78 2yu8A17 ARG 32 H -0.03 0.59 -0.10 -0.55 8.46 8.37 2yu8A17 ARG 32 HA -0.00 -0.09 0.32 -0.75 4.34 3.81 2yu8A17 ARG 32 HB2 -0.02 0.33 0.15 -0.04 1.90 2.32 2yu8A17 ARG 32 HB3 0.00 -0.02 0.05 -0.04 1.80 1.78 2yu8A17 ARG 32 HG2 0.02 -0.12 0.07 -0.04 1.67 1.59 2yu8A17 ARG 32 HG3 0.01 0.21 0.06 -0.04 1.67 1.91 2yu8A17 ARG 32 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.09 2yu8A17 ARG 32 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 2yu8A17 ARG 33 H -0.05 0.31 -0.93 -0.55 8.46 7.24 2yu8A17 ARG 33 HA -0.02 0.02 0.28 -0.75 4.34 3.87 2yu8A17 ARG 33 HB2 -0.03 0.08 0.14 -0.04 1.90 2.04 2yu8A17 ARG 33 HB3 -0.02 -0.08 -0.00 -0.04 1.80 1.65 2yu8A17 ARG 33 HG2 -0.02 0.01 0.07 -0.04 1.67 1.69 2yu8A17 ARG 33 HG3 -0.01 -0.03 0.13 -0.04 1.67 1.72 2yu8A17 ARG 33 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 2yu8A17 ARG 33 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2yu8A17 VAL 34 H -0.16 0.57 -0.03 -0.55 8.24 8.08 2yu8A17 VAL 34 HA -0.12 -0.02 0.33 -0.75 4.13 3.56 2yu8A17 VAL 34 HB -0.24 -0.06 0.09 -0.04 2.12 1.86 2yu8A17 VAL 34 HG13 -0.02 0.01 0.11 -0.04 0.97 1.03 2yu8A17 VAL 34 HG23 -0.79 -0.03 -0.10 -0.04 0.95 -0.01 2yu8A17 HIS 35 H -0.10 0.46 -0.98 -0.55 8.41 7.24 2yu8A17 HIS 35 HA -0.04 0.01 0.80 -0.75 4.63 4.65 2yu8A17 HIS 35 HB2 -0.06 0.21 0.24 -0.04 3.26 3.60 2yu8A17 HIS 35 HB3 -0.03 -0.04 0.13 -0.04 3.20 3.21 2yu8A17 HIS 35 HD2 -0.22 0.03 -0.04 -0.04 6.97 6.69 2yu8A17 HIS 35 HE1 0.03 0.06 -0.22 -0.04 7.75 7.58 2yu8A17 THR 36 H -0.01 0.06 -0.05 -0.55 8.28 7.72 2yu8A17 THR 36 HA 0.02 0.18 0.92 -0.75 4.39 4.76 2yu8A17 THR 36 HB -0.00 -0.04 -0.02 -0.04 4.32 4.21 2yu8A17 THR 36 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.14 2yu8A17 GLY 37 H -0.01 0.08 0.12 -0.55 8.43 8.07 2yu8A17 GLY 37 HA2 0.01 0.14 0.57 -0.51 4.01 4.21 2yu8A17 GLY 37 HA3 -0.00 0.08 0.34 -0.51 4.01 3.91 2yu8A17 GLY 38 H -0.01 0.07 0.13 -0.55 8.43 8.08 2yu8A17 GLY 38 HA2 -0.02 0.05 0.40 -0.51 4.01 3.93 2yu8A17 GLY 38 HA3 -0.01 0.01 0.37 -0.51 4.01 3.87 2yu8A17 LYS 39 H 0.01 -0.02 -0.25 -0.55 8.42 7.60 2yu8A17 LYS 39 HA 0.00 0.14 0.63 -0.75 4.32 4.34 2yu8A17 LYS 39 HB2 0.01 -0.05 0.04 -0.04 1.87 1.83 2yu8A17 LYS 39 HB3 0.01 0.04 -0.08 -0.04 1.79 1.71 2yu8A17 LYS 39 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 2yu8A17 LYS 39 HG3 0.01 -0.08 -0.04 -0.04 1.46 1.31 2yu8A17 LYS 39 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.64 2yu8A17 LYS 39 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2yu8A17 LYS 39 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 2yu8A17 LYS 39 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2yu8A17 PRO 40 HA 0.00 0.13 0.43 -0.51 4.44 4.49 2yu8A17 PRO 40 HB2 0.00 0.00 0.15 -0.04 2.28 2.40 2yu8A17 PRO 40 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 2yu8A17 PRO 40 HG2 0.00 -0.02 0.15 -0.04 2.03 2.12 2yu8A17 PRO 40 HG3 0.00 0.01 0.13 -0.04 2.03 2.13 2yu8A17 PRO 40 HD2 0.00 -0.00 0.21 -0.04 3.68 3.85 2yu8A17 PRO 40 HD3 0.00 0.26 0.30 -0.04 3.65 4.18 2yu8A17 SER 41 H 0.00 0.40 0.35 -0.55 8.46 8.66 2yu8A17 SER 41 HA 0.00 0.10 0.91 -0.75 4.49 4.75 2yu8A17 SER 41 HB2 0.00 0.00 -0.08 -0.04 3.95 3.83 2yu8A17 SER 41 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 2yu8A17 GLY 42 H 0.00 0.08 0.09 -0.55 8.43 8.05 2yu8A17 GLY 42 HA2 0.00 0.01 0.41 -0.51 4.01 3.92 2yu8A17 GLY 42 HA3 0.00 0.12 0.58 -0.51 4.01 4.19 2yu8A17 PRO 43 HA 0.00 0.13 0.39 -0.51 4.44 4.45 2yu8A17 PRO 43 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 2yu8A17 PRO 43 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2yu8A17 PRO 43 HG2 0.00 -0.01 0.13 -0.04 2.03 2.11 2yu8A17 PRO 43 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 2yu8A17 PRO 43 HD2 0.00 0.10 0.25 -0.04 3.68 3.99 2yu8A17 PRO 43 HD3 0.00 0.12 0.19 -0.04 3.65 3.92 2yu8A17 SER 44 H 0.00 0.07 -0.16 -0.55 8.46 7.82 2yu8A17 SER 44 HA 0.00 -0.02 0.24 -0.75 4.49 3.96 2yu8A17 SER 44 HB2 -0.00 0.16 -0.27 -0.04 3.95 3.79 2yu8A17 SER 44 HB3 -0.00 -0.05 0.16 -0.04 3.93 4.00 2yu8A17 SER 45 H 0.00 0.05 -0.37 -0.55 8.46 7.59 2yu8A17 SER 45 HA -0.00 0.13 0.88 -0.75 4.49 4.75 2yu8A17 SER 45 HB2 0.00 -0.06 -0.07 -0.04 3.95 3.79 2yu8A17 SER 45 HB3 0.00 -0.01 -0.07 -0.04 3.93 3.81 2yu8A17 GLY 46 H -0.00 0.13 0.02 -0.55 8.43 8.04 2yu8A17 GLY 46 HA2 0.00 0.24 0.70 -0.51 4.01 4.45 2yu8A17 GLY 46 HA3 -0.00 0.05 0.15 -0.51 4.01 3.70