============================================================================= 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. PHE 1 1.000 -0.370 24.795 2.529 -99.200 -91.000 HIS 4 0.900 -1.190 17.154 3.225 -99.200 -91.000 HIS 18 0.900 9.372 -6.957 4.216 -99.200 -91.000 PHE 28 1.000 -0.417 -1.971 -8.499 -99.200 -91.000 TYR 33 0.840 0.042 5.839 7.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8wA17 PHE 1 HA -0.02 -0.09 0.22 -0.75 4.62 3.97 1b8wA17 PHE 1 HB2 -0.02 -0.02 0.04 -0.04 3.15 3.11 1b8wA17 PHE 1 HB3 -0.03 -0.02 -0.06 -0.04 3.06 2.91 1b8wA17 PHE 1 HD2 -0.04 -0.02 -0.14 -0.04 7.28 7.04 1b8wA17 PHE 1 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.28 1b8wA17 PHE 1 HZ 0.01 -0.01 0.01 -0.04 7.32 7.28 1b8wA17 VAL 2 H -0.51 0.12 0.11 -0.55 8.24 7.41 1b8wA17 VAL 2 HA -0.02 0.19 0.97 -0.75 4.13 4.51 1b8wA17 VAL 2 HB -0.18 -0.05 0.05 -0.04 2.12 1.90 1b8wA17 VAL 2 HG13 -0.06 0.03 -0.00 -0.04 0.97 0.89 1b8wA17 VAL 2 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.75 1b8wA17 GLN 3 H -0.04 0.15 0.17 -0.55 8.47 8.20 1b8wA17 GLN 3 HA -0.28 0.12 0.79 -0.75 4.36 4.25 1b8wA17 GLN 3 HB2 -0.01 0.00 0.00 -0.04 2.15 2.10 1b8wA17 GLN 3 HB3 0.01 0.00 -0.00 -0.04 2.02 2.00 1b8wA17 GLN 3 HG2 -0.01 0.05 0.02 -0.04 2.40 2.42 1b8wA17 GLN 3 HG3 0.02 0.01 -0.02 -0.04 2.39 2.35 1b8wA17 GLN 3 HE21 0.01 0.02 0.05 -0.04 6.97 7.01 1b8wA17 GLN 3 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 1b8wA17 HIS 4 H -0.45 0.09 0.07 -0.55 8.41 7.57 1b8wA17 HIS 4 HA 0.02 0.19 0.82 -0.75 4.63 4.91 1b8wA17 HIS 4 HB2 0.04 -0.29 0.31 -0.04 3.26 3.28 1b8wA17 HIS 4 HB3 0.02 0.03 0.09 -0.04 3.20 3.29 1b8wA17 HIS 4 HD2 -0.00 -0.00 0.00 -0.04 6.97 6.93 1b8wA17 HIS 4 HE1 0.09 -0.01 0.04 -0.04 7.75 7.82 1b8wA17 ARG 5 H 0.22 0.21 0.21 -0.55 8.46 8.55 1b8wA17 ARG 5 HA 0.09 0.15 0.67 -0.75 4.34 4.50 1b8wA17 ARG 5 HB2 0.06 0.04 -0.12 -0.04 1.90 1.83 1b8wA17 ARG 5 HB3 0.06 0.02 0.07 -0.04 1.80 1.91 1b8wA17 ARG 5 HG2 0.10 0.13 -0.37 -0.04 1.67 1.49 1b8wA17 ARG 5 HG3 0.13 -0.16 -0.26 -0.04 1.67 1.34 1b8wA17 ARG 5 HD2 0.13 0.02 -0.09 -0.04 3.22 3.24 1b8wA17 ARG 5 HD3 0.14 0.00 -0.08 -0.04 3.22 3.24 1b8wA17 PRO 6 HA 0.02 0.09 0.45 -0.51 4.44 4.49 1b8wA17 PRO 6 HB2 0.00 -0.23 0.32 -0.04 2.28 2.33 1b8wA17 PRO 6 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 1b8wA17 PRO 6 HG2 -0.00 0.17 0.09 -0.04 2.03 2.25 1b8wA17 PRO 6 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1b8wA17 PRO 6 HD2 0.03 0.10 0.13 -0.04 3.68 3.89 1b8wA17 PRO 6 HD3 0.04 0.13 0.16 -0.04 3.65 3.94 1b8wA17 ARG 7 H -0.01 0.18 0.20 -0.55 8.46 8.28 1b8wA17 ARG 7 HA -0.04 0.15 0.90 -0.75 4.34 4.60 1b8wA17 ARG 7 HB2 -0.03 0.20 0.14 -0.04 1.90 2.17 1b8wA17 ARG 7 HB3 -0.03 -0.06 0.09 -0.04 1.80 1.75 1b8wA17 ARG 7 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.57 1b8wA17 ARG 7 HG3 -0.01 -0.12 0.04 -0.04 1.67 1.54 1b8wA17 ARG 7 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1b8wA17 ARG 7 HD3 -0.01 0.12 -0.02 -0.04 3.22 3.27 1b8wA17 ASP 8 H -0.09 0.08 0.10 -0.55 8.40 7.94 1b8wA17 ASP 8 HA -0.23 0.22 0.77 -0.75 4.63 4.64 1b8wA17 ASP 8 HB2 -0.26 0.04 0.10 -0.04 2.71 2.55 1b8wA17 ASP 8 HB3 -0.29 -0.49 0.26 -0.04 2.70 2.14 1b8wA17 CYS 9 H -0.19 -0.05 0.26 -0.55 8.50 7.97 1b8wA17 CYS 9 HA -0.05 0.22 0.87 -0.75 4.58 4.87 1b8wA17 CYS 9 HB2 -0.05 0.13 -0.30 -0.04 2.97 2.70 1b8wA17 CYS 9 HB3 -0.04 -0.11 -0.05 -0.04 2.97 2.72 1b8wA17 GLU 10 H -0.04 0.10 0.16 -0.55 8.60 8.27 1b8wA17 GLU 10 HA 0.01 0.19 0.54 -0.75 4.29 4.28 1b8wA17 GLU 10 HB2 0.07 -0.04 0.15 -0.04 2.09 2.23 1b8wA17 GLU 10 HB3 0.06 0.08 -0.02 -0.04 1.99 2.07 1b8wA17 GLU 10 HG2 0.03 0.12 0.10 -0.04 2.34 2.54 1b8wA17 GLU 10 HG3 0.06 0.01 0.05 -0.04 2.34 2.42 1b8wA17 SER 11 H -0.02 0.00 -0.29 -0.55 8.46 7.60 1b8wA17 SER 11 HA 0.01 0.17 0.43 -0.75 4.49 4.34 1b8wA17 SER 11 HB2 -0.00 0.11 0.10 -0.04 3.95 4.11 1b8wA17 SER 11 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 1b8wA17 ILE 12 H -0.02 0.06 -0.94 -0.55 8.25 6.81 1b8wA17 ILE 12 HA -0.01 0.22 0.79 -0.75 4.18 4.42 1b8wA17 ILE 12 HB -0.03 -0.00 0.01 -0.04 1.89 1.83 1b8wA17 ILE 12 HG12 -0.03 0.36 0.02 -0.04 1.49 1.80 1b8wA17 ILE 12 HG13 -0.03 -0.03 -0.00 -0.04 1.21 1.11 1b8wA17 ILE 12 HG23 -0.03 0.04 -0.15 -0.04 0.93 0.75 1b8wA17 ILE 12 HD13 -0.04 0.02 -0.70 -0.04 0.88 0.12 1b8wA17 ASN 13 H -0.01 0.12 -0.17 -0.55 8.53 7.92 1b8wA17 ASN 13 HA -0.00 0.04 0.35 -0.75 4.76 4.40 1b8wA17 ASN 13 HB2 -0.01 -0.04 -0.16 -0.04 2.88 2.63 1b8wA17 ASN 13 HB3 -0.01 0.36 0.45 -0.04 2.79 3.55 1b8wA17 ASN 13 HD21 -0.01 0.05 0.10 -0.04 7.03 7.12 1b8wA17 ASN 13 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.70 1b8wA17 GLY 14 H -0.01 0.22 0.10 -0.55 8.43 8.20 1b8wA17 GLY 14 HA2 -0.01 0.23 0.90 -0.51 4.01 4.63 1b8wA17 GLY 14 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.76 1b8wA17 VAL 15 H -0.00 0.35 0.35 -0.55 8.24 8.39 1b8wA17 VAL 15 HA 0.01 0.20 0.93 -0.75 4.13 4.52 1b8wA17 VAL 15 HB 0.01 0.04 -0.05 -0.04 2.12 2.08 1b8wA17 VAL 15 HG13 0.01 -0.04 -0.04 -0.04 0.97 0.86 1b8wA17 VAL 15 HG23 0.01 0.02 -0.06 -0.04 0.95 0.89 1b8wA17 CYS 16 H 0.02 0.20 0.08 -0.55 8.50 8.26 1b8wA17 CYS 16 HA 0.02 0.42 0.94 -0.75 4.58 5.20 1b8wA17 CYS 16 HB2 0.04 -0.01 0.14 -0.04 2.97 3.10 1b8wA17 CYS 16 HB3 0.05 0.00 0.12 -0.04 2.97 3.10 1b8wA17 ARG 17 H 0.04 0.49 0.06 -0.55 8.46 8.50 1b8wA17 ARG 17 HA 0.05 0.22 0.87 -0.75 4.34 4.72 1b8wA17 ARG 17 HB2 0.04 0.06 -0.07 -0.04 1.90 1.89 1b8wA17 ARG 17 HB3 0.06 -0.04 0.13 -0.04 1.80 1.91 1b8wA17 ARG 17 HG2 0.02 0.02 0.07 -0.04 1.67 1.74 1b8wA17 ARG 17 HG3 0.02 0.01 -0.14 -0.04 1.67 1.52 1b8wA17 ARG 17 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1b8wA17 ARG 17 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 1b8wA17 HIS 18 H 0.13 0.14 0.15 -0.55 8.41 8.29 1b8wA17 HIS 18 HA 0.01 0.19 0.72 -0.75 4.63 4.80 1b8wA17 HIS 18 HB2 0.01 0.04 0.13 -0.04 3.26 3.41 1b8wA17 HIS 18 HB3 0.01 -0.12 -0.07 -0.04 3.20 2.98 1b8wA17 HIS 18 HD2 0.01 -0.01 -0.08 -0.04 6.97 6.85 1b8wA17 HIS 18 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74 1b8wA17 LYS 19 H -0.13 0.42 0.28 -0.55 8.42 8.43 1b8wA17 LYS 19 HA 0.00 0.07 0.34 -0.75 4.32 3.97 1b8wA17 LYS 19 HB2 -0.06 0.05 0.04 -0.04 1.87 1.85 1b8wA17 LYS 19 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.76 1b8wA17 LYS 19 HG2 -0.09 0.15 0.06 -0.04 1.46 1.55 1b8wA17 LYS 19 HG3 -0.25 -0.10 0.16 -0.04 1.46 1.22 1b8wA17 LYS 19 HD2 -0.10 -0.03 -0.01 -0.04 1.69 1.51 1b8wA17 LYS 19 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.52 1b8wA17 LYS 19 HE2 -0.08 0.37 0.22 -0.04 2.99 3.46 1b8wA17 LYS 19 HE3 -0.10 -0.05 0.07 -0.04 2.99 2.87 1b8wA17 ASP 20 H -0.02 -0.12 -1.07 -0.55 8.40 6.64 1b8wA17 ASP 20 HA 0.00 0.23 0.73 -0.75 4.63 4.84 1b8wA17 ASP 20 HB2 -0.08 -0.07 -0.11 -0.04 2.71 2.40 1b8wA17 ASP 20 HB3 0.04 0.04 0.07 -0.04 2.70 2.80 1b8wA17 THR 21 H 0.06 0.51 -0.15 -0.55 8.28 8.15 1b8wA17 THR 21 HA 0.08 0.02 0.35 -0.75 4.39 4.08 1b8wA17 THR 21 HB 0.07 -0.01 0.18 -0.04 4.32 4.52 1b8wA17 THR 21 HG23 0.04 -0.03 -0.02 -0.04 1.22 1.17 1b8wA17 VAL 22 H 0.03 -0.07 -0.05 -0.55 8.24 7.60 1b8wA17 VAL 22 HA 0.02 0.17 0.36 -0.75 4.13 3.94 1b8wA17 VAL 22 HB 0.02 -0.03 -0.44 -0.04 2.12 1.63 1b8wA17 VAL 22 HG13 0.01 -0.08 -0.15 -0.04 0.97 0.72 1b8wA17 VAL 22 HG23 0.02 0.05 0.11 -0.04 0.95 1.08 1b8wA17 ASN 23 H 0.02 0.14 0.06 -0.55 8.53 8.21 1b8wA17 ASN 23 HA 0.02 0.26 0.81 -0.75 4.76 5.09 1b8wA17 ASN 23 HB2 0.01 -0.01 -0.07 -0.04 2.88 2.77 1b8wA17 ASN 23 HB3 0.01 0.03 0.12 -0.04 2.79 2.90 1b8wA17 ASN 23 HD21 0.01 -0.00 -0.11 -0.04 7.03 6.89 1b8wA17 ASN 23 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 1b8wA17 CYS 24 H 0.02 -0.05 -0.12 -0.55 8.50 7.81 1b8wA17 CYS 24 HA 0.01 0.25 0.73 -0.75 4.58 4.81 1b8wA17 CYS 24 HB2 0.02 -0.10 0.06 -0.04 2.97 2.90 1b8wA17 CYS 24 HB3 0.03 0.02 0.13 -0.04 2.97 3.11 1b8wA17 ARG 25 H 0.01 0.34 -0.17 -0.55 8.46 8.09 1b8wA17 ARG 25 HA 0.03 0.00 0.28 -0.75 4.34 3.90 1b8wA17 ARG 25 HB2 -0.02 -0.04 -0.06 -0.04 1.90 1.74 1b8wA17 ARG 25 HB3 -0.00 0.06 0.09 -0.04 1.80 1.90 1b8wA17 ARG 25 HG2 -0.00 -0.08 0.07 -0.04 1.67 1.62 1b8wA17 ARG 25 HG3 -0.01 0.05 0.06 -0.04 1.67 1.73 1b8wA17 ARG 25 HD2 0.01 -0.00 0.05 -0.04 3.22 3.24 1b8wA17 ARG 25 HD3 0.01 -0.00 0.03 -0.04 3.22 3.21 1b8wA17 GLU 26 H 0.08 0.06 0.17 -0.55 8.60 8.37 1b8wA17 GLU 26 HA 0.04 0.79 1.14 -0.75 4.29 5.52 1b8wA17 GLU 26 HB2 0.09 0.04 0.06 -0.04 2.09 2.24 1b8wA17 GLU 26 HB3 0.17 -0.07 0.10 -0.04 1.99 2.16 1b8wA17 GLU 26 HG2 0.55 -0.14 -0.39 -0.04 2.34 2.32 1b8wA17 GLU 26 HG3 0.18 -0.04 -0.13 -0.04 2.34 2.32 1b8wA17 ILE 27 H 0.03 0.34 -0.03 -0.55 8.25 8.05 1b8wA17 ILE 27 HA -0.26 0.16 0.85 -0.75 4.18 4.18 1b8wA17 ILE 27 HB -0.03 -0.06 0.01 -0.04 1.89 1.76 1b8wA17 ILE 27 HG12 -0.11 0.04 -0.15 -0.04 1.49 1.23 1b8wA17 ILE 27 HG13 -0.08 -0.02 -0.55 -0.04 1.21 0.53 1b8wA17 ILE 27 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.72 1b8wA17 ILE 27 HD13 -0.04 0.01 -0.24 -0.04 0.88 0.56 1b8wA17 PHE 28 H -0.46 0.21 -0.03 -0.55 8.34 7.51 1b8wA17 PHE 28 HA -0.01 0.07 0.34 -0.75 4.62 4.26 1b8wA17 PHE 28 HB2 -0.01 -0.09 0.12 -0.04 3.15 3.13 1b8wA17 PHE 28 HB3 -0.01 0.05 0.05 -0.04 3.06 3.11 1b8wA17 PHE 28 HD2 -0.01 -0.04 -0.04 -0.04 7.28 7.16 1b8wA17 PHE 28 HE2 -0.01 -0.01 0.00 -0.04 7.38 7.33 1b8wA17 PHE 28 HZ -0.00 -0.00 0.03 -0.04 7.32 7.30 1b8wA17 LEU 29 H 0.04 0.03 -0.07 -0.55 8.37 7.83 1b8wA17 LEU 29 HA 0.05 0.01 0.31 -0.75 4.35 3.96 1b8wA17 LEU 29 HB2 -0.05 -0.05 -0.02 -0.04 1.64 1.48 1b8wA17 LEU 29 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.58 1b8wA17 LEU 29 HG 0.03 -0.01 0.07 -0.04 1.64 1.68 1b8wA17 LEU 29 HD13 -0.09 -0.00 0.02 -0.04 0.93 0.81 1b8wA17 LEU 29 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1b8wA17 ALA 30 H -0.01 -0.03 -0.68 -0.55 8.40 7.14 1b8wA17 ALA 30 HA -0.03 0.04 0.73 -0.75 4.34 4.33 1b8wA17 ALA 30 HB3 -0.04 -0.06 0.14 -0.04 1.41 1.41 1b8wA17 ASP 31 H -0.08 0.22 -0.07 -0.55 8.40 7.92 1b8wA17 ASP 31 HA -0.03 0.16 0.90 -0.75 4.63 4.92 1b8wA17 ASP 31 HB2 -0.11 0.29 0.29 -0.04 2.71 3.15 1b8wA17 ASP 31 HB3 -0.07 -0.18 0.16 -0.04 2.70 2.57 1b8wA17 CYS 32 H -0.06 0.18 0.11 -0.55 8.50 8.18 1b8wA17 CYS 32 HA -0.11 0.09 0.71 -0.75 4.58 4.52 1b8wA17 CYS 32 HB2 -0.01 0.57 0.25 -0.04 2.97 3.74 1b8wA17 CYS 32 HB3 0.03 -0.70 0.30 -0.04 2.97 2.56 1b8wA17 TYR 33 H 0.08 -0.12 0.24 -0.55 8.29 7.95 1b8wA17 TYR 33 HA 0.01 0.26 0.71 -0.75 4.56 4.80 1b8wA17 TYR 33 HB2 0.01 -0.08 -0.04 -0.04 3.06 2.91 1b8wA17 TYR 33 HB3 0.01 0.07 0.04 -0.04 2.98 3.06 1b8wA17 TYR 33 HD2 0.01 -0.02 0.05 -0.04 7.15 7.14 1b8wA17 TYR 33 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.80 1b8wA17 ASN 34 H 0.10 -0.21 0.26 -0.55 8.53 8.13 1b8wA17 ASN 34 HA 0.08 0.28 0.71 -0.75 4.76 5.08 1b8wA17 ASN 34 HB2 0.07 -0.08 0.18 -0.04 2.88 3.01 1b8wA17 ASN 34 HB3 0.07 0.01 0.08 -0.04 2.79 2.91 1b8wA17 ASN 34 HD21 0.08 -0.10 0.04 -0.04 7.03 7.01 1b8wA17 ASN 34 HD22 0.06 0.08 0.00 -0.04 7.74 7.84 1b8wA17 ASP 35 H 0.06 -0.01 -0.08 -0.55 8.40 7.81 1b8wA17 ASP 35 HA 0.03 0.07 0.28 -0.75 4.63 4.26 1b8wA17 ASP 35 HB2 0.04 0.12 -0.46 -0.04 2.71 2.38 1b8wA17 ASP 35 HB3 0.03 0.04 0.15 -0.04 2.70 2.88 1b8wA17 GLY 36 H 0.04 0.03 -0.84 -0.55 8.43 7.11 1b8wA17 GLY 36 HA2 -0.01 0.26 0.85 -0.51 4.01 4.60 1b8wA17 GLY 36 HA3 0.02 0.05 0.24 -0.51 4.01 3.81 1b8wA17 GLN 37 H 0.04 -0.15 -0.03 -0.55 8.47 7.79 1b8wA17 GLN 37 HA 0.06 0.11 1.06 -0.75 4.36 4.83 1b8wA17 GLN 37 HB2 0.07 -0.30 0.06 -0.04 2.15 1.94 1b8wA17 GLN 37 HB3 0.08 0.37 -0.06 -0.04 2.02 2.36 1b8wA17 GLN 37 HG2 0.23 0.02 -0.29 -0.04 2.40 2.33 1b8wA17 GLN 37 HG3 0.10 -0.11 -0.09 -0.04 2.39 2.24 1b8wA17 GLN 37 HE21 0.02 0.04 -0.06 -0.04 6.97 6.93 1b8wA17 GLN 37 HE22 0.10 -0.02 -0.14 -0.04 7.69 7.58 1b8wA17 LYS 38 H 0.04 0.31 0.07 -0.55 8.42 8.29 1b8wA17 LYS 38 HA 0.01 0.16 0.85 -0.75 4.32 4.58 1b8wA17 LYS 38 HB2 0.05 0.07 0.07 -0.04 1.87 2.01 1b8wA17 LYS 38 HB3 0.02 0.07 -0.00 -0.04 1.79 1.83 1b8wA17 LYS 38 HG2 0.00 0.03 -0.02 -0.04 1.46 1.44 1b8wA17 LYS 38 HG3 0.02 -0.12 -0.17 -0.04 1.46 1.15 1b8wA17 LYS 38 HD2 0.05 0.03 -0.08 -0.04 1.69 1.65 1b8wA17 LYS 38 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.58 1b8wA17 LYS 38 HE2 0.04 -0.17 -0.56 -0.04 2.99 2.27 1b8wA17 LYS 38 HE3 0.04 0.29 -0.48 -0.04 2.99 2.81 1b8wA17 CYS 39 H 0.03 0.21 0.08 -0.55 8.50 8.27 1b8wA17 CYS 39 HA 0.01 0.42 0.81 -0.75 4.58 5.06 1b8wA17 CYS 39 HB2 -0.01 0.08 -0.19 -0.04 2.97 2.81 1b8wA17 CYS 39 HB3 -0.00 -0.09 0.07 -0.04 2.97 2.91 1b8wA17 CYS 40 H 0.00 0.22 0.39 -0.55 8.50 8.57 1b8wA17 CYS 40 HA 0.01 0.76 1.06 -0.75 4.58 5.65 1b8wA17 CYS 40 HB2 0.02 0.15 -0.12 -0.04 2.97 2.98 1b8wA17 CYS 40 HB3 0.01 -0.17 -0.04 -0.04 2.97 2.74 1b8wA17 ARG 41 H -0.01 0.42 -0.05 -0.55 8.46 8.27 1b8wA17 ARG 41 HA -0.02 0.12 0.42 -0.75 4.34 4.11 1b8wA17 ARG 41 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.92 1b8wA17 ARG 41 HB3 -0.02 0.01 0.22 -0.04 1.80 1.98 1b8wA17 ARG 41 HG2 -0.03 0.03 0.01 -0.04 1.67 1.64 1b8wA17 ARG 41 HG3 -0.05 0.00 -0.09 -0.04 1.67 1.50 1b8wA17 ARG 41 HD2 -0.04 -0.04 -0.04 -0.04 3.22 3.06 1b8wA17 ARG 41 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14 1b8wA17 LYS 42 H -0.00 0.64 -0.45 -0.55 8.42 8.05 1b8wA17 LYS 42 HA 0.00 -0.03 0.05 -0.75 4.32 3.59 1b8wA17 LYS 42 HB2 -0.01 0.07 -0.22 -0.04 1.87 1.67 1b8wA17 LYS 42 HB3 -0.00 0.03 0.01 -0.04 1.79 1.79 1b8wA17 LYS 42 HG2 0.00 0.03 -0.08 -0.04 1.46 1.38 1b8wA17 LYS 42 HG3 0.00 -0.07 -0.07 -0.04 1.46 1.29 1b8wA17 LYS 42 HD2 0.00 -0.06 -0.78 -0.04 1.69 0.82 1b8wA17 LYS 42 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.61 1b8wA17 LYS 42 HE2 -0.00 -0.01 -1.44 -0.04 2.99 1.50 1b8wA17 LYS 42 HE3 -0.00 0.02 -0.13 -0.04 2.99 2.84