============================================================================= 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 -4.236 21.083 6.893 -99.200 -91.000 HIS 4 0.900 -4.122 18.051 -0.077 -99.200 -91.000 HIS 18 0.900 8.922 -7.147 4.605 -99.200 -91.000 PHE 28 1.000 -1.469 -2.375 -8.129 -99.200 -91.000 TYR 33 0.840 0.063 5.707 7.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8wA6 PHE 1 HA 0.03 -0.08 0.21 -0.75 4.62 4.02 1b8wA6 PHE 1 HB2 0.03 -0.01 -0.00 -0.04 3.15 3.12 1b8wA6 PHE 1 HB3 0.02 0.02 0.06 -0.04 3.06 3.12 1b8wA6 PHE 1 HD2 0.03 0.02 0.04 -0.04 7.28 7.32 1b8wA6 PHE 1 HE2 0.01 0.03 0.03 -0.04 7.38 7.41 1b8wA6 PHE 1 HZ -0.00 0.03 0.02 -0.04 7.32 7.32 1b8wA6 VAL 2 H 0.00 0.14 0.01 -0.55 8.24 7.84 1b8wA6 VAL 2 HA -0.13 0.22 0.71 -0.75 4.13 4.17 1b8wA6 VAL 2 HB -0.08 0.04 0.07 -0.04 2.12 2.11 1b8wA6 VAL 2 HG13 -0.01 -0.01 0.09 -0.04 0.97 1.00 1b8wA6 VAL 2 HG23 -0.10 -0.00 0.11 -0.04 0.95 0.92 1b8wA6 GLN 3 H -0.58 0.37 -0.53 -0.55 8.47 7.18 1b8wA6 GLN 3 HA -0.01 0.09 0.42 -0.75 4.36 4.11 1b8wA6 GLN 3 HB2 -0.06 0.04 0.04 -0.04 2.15 2.13 1b8wA6 GLN 3 HB3 -0.02 -0.00 0.22 -0.04 2.02 2.17 1b8wA6 GLN 3 HG2 0.07 -0.01 0.00 -0.04 2.40 2.42 1b8wA6 GLN 3 HG3 0.07 0.00 -0.04 -0.04 2.39 2.38 1b8wA6 GLN 3 HE21 0.08 -0.00 -0.02 -0.04 6.97 6.99 1b8wA6 GLN 3 HE22 0.11 0.00 -0.01 -0.04 7.69 7.74 1b8wA6 HIS 4 H 0.10 0.67 -0.15 -0.55 8.41 8.49 1b8wA6 HIS 4 HA -0.06 0.14 0.81 -0.75 4.63 4.76 1b8wA6 HIS 4 HB2 -0.07 0.03 0.13 -0.04 3.26 3.32 1b8wA6 HIS 4 HB3 -0.05 0.01 0.04 -0.04 3.20 3.16 1b8wA6 HIS 4 HD2 -0.24 -0.17 -0.36 -0.04 6.97 6.16 1b8wA6 HIS 4 HE1 -0.05 -0.01 -0.02 -0.04 7.75 7.61 1b8wA6 ARG 5 H -0.01 0.21 -0.01 -0.55 8.46 8.10 1b8wA6 ARG 5 HA 0.03 0.18 0.69 -0.75 4.34 4.49 1b8wA6 ARG 5 HB2 0.04 -0.03 -0.10 -0.04 1.90 1.76 1b8wA6 ARG 5 HB3 0.04 0.05 0.03 -0.04 1.80 1.88 1b8wA6 ARG 5 HG2 0.03 -0.03 -0.26 -0.04 1.67 1.37 1b8wA6 ARG 5 HG3 0.04 0.04 -0.10 -0.04 1.67 1.61 1b8wA6 ARG 5 HD2 0.07 0.03 -0.04 -0.04 3.22 3.24 1b8wA6 ARG 5 HD3 0.05 -0.01 -0.07 -0.04 3.22 3.15 1b8wA6 PRO 6 HA 0.01 0.02 0.44 -0.51 4.44 4.40 1b8wA6 PRO 6 HB2 -0.01 0.13 0.08 -0.04 2.28 2.44 1b8wA6 PRO 6 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 1b8wA6 PRO 6 HG2 -0.00 0.00 0.12 -0.04 2.03 2.11 1b8wA6 PRO 6 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1b8wA6 PRO 6 HD2 0.02 0.04 0.17 -0.04 3.68 3.87 1b8wA6 PRO 6 HD3 0.02 0.16 0.19 -0.04 3.65 3.98 1b8wA6 ARG 7 H -0.01 0.13 0.25 -0.55 8.46 8.28 1b8wA6 ARG 7 HA -0.04 -0.07 0.35 -0.75 4.34 3.83 1b8wA6 ARG 7 HB2 -0.03 0.08 -0.02 -0.04 1.90 1.90 1b8wA6 ARG 7 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.82 1b8wA6 ARG 7 HG2 -0.00 -0.01 0.10 -0.04 1.67 1.72 1b8wA6 ARG 7 HG3 -0.01 -0.11 0.16 -0.04 1.67 1.67 1b8wA6 ARG 7 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 1b8wA6 ARG 7 HD3 0.00 0.27 -0.07 -0.04 3.22 3.38 1b8wA6 ASP 8 H -0.10 -0.01 0.13 -0.55 8.40 7.87 1b8wA6 ASP 8 HA -0.21 0.21 0.80 -0.75 4.63 4.67 1b8wA6 ASP 8 HB2 -0.34 -0.01 0.12 -0.04 2.71 2.44 1b8wA6 ASP 8 HB3 -0.39 -0.39 0.21 -0.04 2.70 2.08 1b8wA6 CYS 9 H -0.23 0.08 0.30 -0.55 8.50 8.11 1b8wA6 CYS 9 HA -0.07 0.21 0.74 -0.75 4.58 4.70 1b8wA6 CYS 9 HB2 -0.08 0.11 -0.16 -0.04 2.97 2.80 1b8wA6 CYS 9 HB3 -0.07 -0.12 -0.06 -0.04 2.97 2.68 1b8wA6 GLU 10 H -0.09 0.11 0.09 -0.55 8.60 8.17 1b8wA6 GLU 10 HA -0.01 0.21 0.46 -0.75 4.29 4.19 1b8wA6 GLU 10 HB2 0.04 -0.05 0.13 -0.04 2.09 2.16 1b8wA6 GLU 10 HB3 0.05 0.07 -0.05 -0.04 1.99 2.02 1b8wA6 GLU 10 HG2 0.02 0.12 0.09 -0.04 2.34 2.53 1b8wA6 GLU 10 HG3 0.06 -0.01 0.04 -0.04 2.34 2.39 1b8wA6 SER 11 H -0.05 0.01 -0.40 -0.55 8.46 7.47 1b8wA6 SER 11 HA 0.01 0.14 0.40 -0.75 4.49 4.28 1b8wA6 SER 11 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 1b8wA6 SER 11 HB3 -0.04 0.01 -0.08 -0.04 3.93 3.78 1b8wA6 ILE 12 H -0.03 0.17 -0.75 -0.55 8.25 7.10 1b8wA6 ILE 12 HA -0.01 0.19 0.75 -0.75 4.18 4.36 1b8wA6 ILE 12 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 1b8wA6 ILE 12 HG12 -0.04 0.11 0.13 -0.04 1.49 1.65 1b8wA6 ILE 12 HG13 -0.03 0.39 0.04 -0.04 1.21 1.58 1b8wA6 ILE 12 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.78 1b8wA6 ILE 12 HD13 -0.03 -0.05 -0.03 -0.04 0.88 0.73 1b8wA6 ASN 13 H -0.01 0.17 -0.34 -0.55 8.53 7.80 1b8wA6 ASN 13 HA -0.00 0.05 0.33 -0.75 4.76 4.38 1b8wA6 ASN 13 HB2 -0.00 -0.04 -0.27 -0.04 2.88 2.53 1b8wA6 ASN 13 HB3 -0.00 0.22 0.46 -0.04 2.79 3.42 1b8wA6 ASN 13 HD21 0.00 -0.04 0.03 -0.04 7.03 6.98 1b8wA6 ASN 13 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1b8wA6 GLY 14 H -0.02 0.23 0.08 -0.55 8.43 8.17 1b8wA6 GLY 14 HA2 -0.02 0.22 0.92 -0.51 4.01 4.62 1b8wA6 GLY 14 HA3 -0.03 -0.01 0.30 -0.51 4.01 3.76 1b8wA6 VAL 15 H -0.03 0.35 0.35 -0.55 8.24 8.36 1b8wA6 VAL 15 HA -0.00 0.23 0.90 -0.75 4.13 4.50 1b8wA6 VAL 15 HB -0.01 0.07 -0.08 -0.04 2.12 2.06 1b8wA6 VAL 15 HG13 -0.02 -0.04 -0.10 -0.04 0.97 0.77 1b8wA6 VAL 15 HG23 0.00 -0.08 -0.01 -0.04 0.95 0.82 1b8wA6 CYS 16 H 0.01 0.21 0.10 -0.55 8.50 8.27 1b8wA6 CYS 16 HA -0.01 0.43 1.07 -0.75 4.58 5.31 1b8wA6 CYS 16 HB2 0.03 -0.01 0.14 -0.04 2.97 3.08 1b8wA6 CYS 16 HB3 0.03 0.01 0.12 -0.04 2.97 3.09 1b8wA6 ARG 17 H -0.00 0.48 0.05 -0.55 8.46 8.43 1b8wA6 ARG 17 HA 0.04 0.22 0.84 -0.75 4.34 4.68 1b8wA6 ARG 17 HB2 0.00 -0.01 -0.12 -0.04 1.90 1.72 1b8wA6 ARG 17 HB3 0.02 0.12 -0.01 -0.04 1.80 1.89 1b8wA6 ARG 17 HG2 0.02 -0.04 0.10 -0.04 1.67 1.71 1b8wA6 ARG 17 HG3 0.01 0.07 0.11 -0.04 1.67 1.83 1b8wA6 ARG 17 HD2 -0.01 -0.01 -0.09 -0.04 3.22 3.08 1b8wA6 ARG 17 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1b8wA6 HIS 18 H 0.12 0.14 0.15 -0.55 8.41 8.27 1b8wA6 HIS 18 HA -0.01 0.19 0.79 -0.75 4.63 4.86 1b8wA6 HIS 18 HB2 -0.01 0.03 0.13 -0.04 3.26 3.38 1b8wA6 HIS 18 HB3 -0.01 -0.14 -0.06 -0.04 3.20 2.95 1b8wA6 HIS 18 HD2 -0.00 -0.01 -0.11 -0.04 6.97 6.80 1b8wA6 HIS 18 HE1 0.00 0.04 -0.02 -0.04 7.75 7.74 1b8wA6 LYS 19 H -0.19 0.41 0.25 -0.55 8.42 8.34 1b8wA6 LYS 19 HA -0.03 0.10 0.43 -0.75 4.32 4.06 1b8wA6 LYS 19 HB2 -0.05 0.04 0.10 -0.04 1.87 1.91 1b8wA6 LYS 19 HB3 -0.06 -0.02 -0.05 -0.04 1.79 1.63 1b8wA6 LYS 19 HG2 -0.16 0.50 0.25 -0.04 1.46 2.01 1b8wA6 LYS 19 HG3 -0.18 -0.09 0.03 -0.04 1.46 1.18 1b8wA6 LYS 19 HD2 -0.06 -0.04 -0.02 -0.04 1.69 1.53 1b8wA6 LYS 19 HD3 -0.06 -0.02 -0.09 -0.04 1.68 1.46 1b8wA6 LYS 19 HE2 -0.13 0.13 0.19 -0.04 2.99 3.14 1b8wA6 LYS 19 HE3 -0.10 -0.06 0.03 -0.04 2.99 2.82 1b8wA6 ASP 20 H 0.01 -0.09 -0.78 -0.55 8.40 6.99 1b8wA6 ASP 20 HA 0.01 0.25 0.73 -0.75 4.63 4.86 1b8wA6 ASP 20 HB2 -0.03 -0.06 -0.11 -0.04 2.71 2.47 1b8wA6 ASP 20 HB3 0.08 0.01 0.07 -0.04 2.70 2.82 1b8wA6 THR 21 H 0.05 0.29 -0.23 -0.55 8.28 7.84 1b8wA6 THR 21 HA 0.05 0.06 0.36 -0.75 4.39 4.11 1b8wA6 THR 21 HB 0.01 -0.49 0.22 -0.04 4.32 4.02 1b8wA6 THR 21 HG23 0.01 -0.01 0.06 -0.04 1.22 1.24 1b8wA6 VAL 22 H 0.01 -0.09 0.00 -0.55 8.24 7.62 1b8wA6 VAL 22 HA 0.01 0.18 0.39 -0.75 4.13 3.95 1b8wA6 VAL 22 HB 0.01 -0.02 -0.41 -0.04 2.12 1.66 1b8wA6 VAL 22 HG13 0.00 -0.05 -0.16 -0.04 0.97 0.72 1b8wA6 VAL 22 HG23 0.01 0.02 0.08 -0.04 0.95 1.02 1b8wA6 ASN 23 H 0.00 0.14 0.07 -0.55 8.53 8.19 1b8wA6 ASN 23 HA -0.00 0.28 0.83 -0.75 4.76 5.11 1b8wA6 ASN 23 HB2 -0.00 -0.01 -0.05 -0.04 2.88 2.79 1b8wA6 ASN 23 HB3 -0.00 0.01 0.14 -0.04 2.79 2.89 1b8wA6 ASN 23 HD21 0.00 -0.00 -0.10 -0.04 7.03 6.89 1b8wA6 ASN 23 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 1b8wA6 CYS 24 H -0.01 -0.03 -0.14 -0.55 8.50 7.77 1b8wA6 CYS 24 HA -0.02 0.19 0.72 -0.75 4.58 4.71 1b8wA6 CYS 24 HB2 -0.01 0.04 0.03 -0.04 2.97 3.00 1b8wA6 CYS 24 HB3 -0.01 -0.15 0.14 -0.04 2.97 2.92 1b8wA6 ARG 25 H -0.03 0.32 0.02 -0.55 8.46 8.23 1b8wA6 ARG 25 HA -0.06 0.01 0.30 -0.75 4.34 3.83 1b8wA6 ARG 25 HB2 -0.06 -0.10 0.02 -0.04 1.90 1.72 1b8wA6 ARG 25 HB3 -0.04 0.08 0.09 -0.04 1.80 1.88 1b8wA6 ARG 25 HG2 -0.03 -0.10 0.17 -0.04 1.67 1.67 1b8wA6 ARG 25 HG3 -0.02 0.07 0.09 -0.04 1.67 1.77 1b8wA6 ARG 25 HD2 -0.01 0.20 0.13 -0.04 3.22 3.50 1b8wA6 ARG 25 HD3 -0.01 0.03 0.07 -0.04 3.22 3.27 1b8wA6 GLU 26 H -0.18 0.06 0.18 -0.55 8.60 8.12 1b8wA6 GLU 26 HA -0.16 0.78 1.08 -0.75 4.29 5.24 1b8wA6 GLU 26 HB2 -0.13 0.04 0.07 -0.04 2.09 2.02 1b8wA6 GLU 26 HB3 -0.19 -0.06 0.12 -0.04 1.99 1.82 1b8wA6 GLU 26 HG2 -0.68 -0.15 -0.42 -0.04 2.34 1.05 1b8wA6 GLU 26 HG3 -0.24 -0.04 -0.19 -0.04 2.34 1.83 1b8wA6 ILE 27 H -0.20 0.27 -0.11 -0.55 8.25 7.66 1b8wA6 ILE 27 HA -0.36 0.17 0.77 -0.75 4.18 4.01 1b8wA6 ILE 27 HB -0.10 -0.10 -0.01 -0.04 1.89 1.64 1b8wA6 ILE 27 HG12 -0.04 0.05 -0.13 -0.04 1.49 1.32 1b8wA6 ILE 27 HG13 -0.11 -0.03 -0.47 -0.04 1.21 0.56 1b8wA6 ILE 27 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.70 1b8wA6 ILE 27 HD13 -0.04 0.03 -0.21 -0.04 0.88 0.62 1b8wA6 PHE 28 H -1.42 0.24 -0.10 -0.55 8.34 6.50 1b8wA6 PHE 28 HA -0.02 0.06 0.31 -0.75 4.62 4.22 1b8wA6 PHE 28 HB2 -0.01 -0.00 0.07 -0.04 3.15 3.16 1b8wA6 PHE 28 HB3 -0.01 0.04 0.05 -0.04 3.06 3.10 1b8wA6 PHE 28 HD2 -0.01 -0.07 0.04 -0.04 7.28 7.20 1b8wA6 PHE 28 HE2 -0.01 -0.00 0.04 -0.04 7.38 7.37 1b8wA6 PHE 28 HZ -0.00 -0.01 0.04 -0.04 7.32 7.31 1b8wA6 LEU 29 H 0.42 0.02 -0.07 -0.55 8.37 8.19 1b8wA6 LEU 29 HA 0.08 -0.01 0.30 -0.75 4.35 3.96 1b8wA6 LEU 29 HB2 0.10 -0.05 -0.06 -0.04 1.64 1.58 1b8wA6 LEU 29 HB3 0.05 0.03 -0.04 -0.04 1.64 1.64 1b8wA6 LEU 29 HG 0.13 -0.06 0.07 -0.04 1.64 1.74 1b8wA6 LEU 29 HD13 0.11 0.00 -0.01 -0.04 0.93 0.99 1b8wA6 LEU 29 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1b8wA6 ALA 30 H 0.03 -0.03 -0.69 -0.55 8.40 7.16 1b8wA6 ALA 30 HA -0.02 0.15 0.67 -0.75 4.34 4.39 1b8wA6 ALA 30 HB3 -0.04 -0.09 -0.08 -0.04 1.41 1.17 1b8wA6 ASP 31 H -0.08 0.31 0.25 -0.55 8.40 8.32 1b8wA6 ASP 31 HA -0.05 0.15 0.92 -0.75 4.63 4.89 1b8wA6 ASP 31 HB2 -0.09 0.39 0.16 -0.04 2.71 3.13 1b8wA6 ASP 31 HB3 -0.07 -0.21 0.15 -0.04 2.70 2.53 1b8wA6 CYS 32 H -0.07 0.19 0.10 -0.55 8.50 8.18 1b8wA6 CYS 32 HA -0.13 0.09 0.73 -0.75 4.58 4.51 1b8wA6 CYS 32 HB2 -0.03 0.49 0.03 -0.04 2.97 3.42 1b8wA6 CYS 32 HB3 0.01 -0.65 0.25 -0.04 2.97 2.54 1b8wA6 TYR 33 H 0.07 -0.14 0.23 -0.55 8.29 7.91 1b8wA6 TYR 33 HA 0.00 0.27 0.71 -0.75 4.56 4.79 1b8wA6 TYR 33 HB2 0.00 -0.09 -0.06 -0.04 3.06 2.88 1b8wA6 TYR 33 HB3 0.01 0.06 0.04 -0.04 2.98 3.04 1b8wA6 TYR 33 HD2 0.00 -0.02 0.07 -0.04 7.15 7.16 1b8wA6 TYR 33 HE2 0.00 0.00 -0.00 -0.04 6.85 6.81 1b8wA6 ASN 34 H 0.09 -0.22 0.25 -0.55 8.53 8.10 1b8wA6 ASN 34 HA 0.06 0.29 0.71 -0.75 4.76 5.07 1b8wA6 ASN 34 HB2 0.05 -0.10 0.19 -0.04 2.88 2.98 1b8wA6 ASN 34 HB3 0.05 0.02 0.09 -0.04 2.79 2.91 1b8wA6 ASN 34 HD21 0.07 -0.09 0.04 -0.04 7.03 7.01 1b8wA6 ASN 34 HD22 0.06 0.09 0.00 -0.04 7.74 7.85 1b8wA6 ASP 35 H 0.05 -0.02 -0.08 -0.55 8.40 7.79 1b8wA6 ASP 35 HA 0.02 0.07 0.29 -0.75 4.63 4.26 1b8wA6 ASP 35 HB2 0.02 0.40 0.46 -0.04 2.71 3.56 1b8wA6 ASP 35 HB3 0.01 -0.00 0.10 -0.04 2.70 2.77 1b8wA6 GLY 36 H 0.01 -0.03 -0.88 -0.55 8.43 6.98 1b8wA6 GLY 36 HA2 -0.05 0.27 0.88 -0.51 4.01 4.60 1b8wA6 GLY 36 HA3 -0.05 0.05 0.24 -0.51 4.01 3.74 1b8wA6 GLN 37 H -0.00 -0.19 0.01 -0.55 8.47 7.74 1b8wA6 GLN 37 HA -0.05 0.07 1.02 -0.75 4.36 4.64 1b8wA6 GLN 37 HB2 0.03 -0.29 0.06 -0.04 2.15 1.91 1b8wA6 GLN 37 HB3 0.05 0.65 0.13 -0.04 2.02 2.80 1b8wA6 GLN 37 HG2 0.11 0.02 -0.22 -0.04 2.40 2.27 1b8wA6 GLN 37 HG3 0.06 -0.15 -0.03 -0.04 2.39 2.23 1b8wA6 GLN 37 HE21 0.07 0.05 -0.04 -0.04 6.97 7.01 1b8wA6 GLN 37 HE22 0.12 -0.01 -0.06 -0.04 7.69 7.70 1b8wA6 LYS 38 H -0.01 0.40 0.01 -0.55 8.42 8.27 1b8wA6 LYS 38 HA -0.04 0.19 0.84 -0.75 4.32 4.56 1b8wA6 LYS 38 HB2 -0.07 0.08 0.02 -0.04 1.87 1.86 1b8wA6 LYS 38 HB3 -0.05 0.09 -0.02 -0.04 1.79 1.77 1b8wA6 LYS 38 HG2 -0.04 0.02 -0.11 -0.04 1.46 1.29 1b8wA6 LYS 38 HG3 -0.03 -0.15 -0.43 -0.04 1.46 0.82 1b8wA6 LYS 38 HD2 -0.02 0.30 -0.30 -0.04 1.69 1.63 1b8wA6 LYS 38 HD3 -0.06 0.12 -0.19 -0.04 1.68 1.51 1b8wA6 LYS 38 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 1b8wA6 LYS 38 HE3 -0.03 0.02 0.05 -0.04 2.99 2.99 1b8wA6 CYS 39 H -0.08 0.22 0.06 -0.55 8.50 8.15 1b8wA6 CYS 39 HA -0.05 0.43 0.87 -0.75 4.58 5.07 1b8wA6 CYS 39 HB2 -0.07 0.11 -0.14 -0.04 2.97 2.83 1b8wA6 CYS 39 HB3 -0.11 -0.14 0.11 -0.04 2.97 2.79 1b8wA6 CYS 40 H -0.05 0.31 0.36 -0.55 8.50 8.58 1b8wA6 CYS 40 HA -0.08 0.85 1.01 -0.75 4.58 5.60 1b8wA6 CYS 40 HB2 -0.03 -0.09 -0.32 -0.04 2.97 2.49 1b8wA6 CYS 40 HB3 -0.03 -0.14 -0.17 -0.04 2.97 2.59 1b8wA6 ARG 41 H -0.05 0.42 0.03 -0.55 8.46 8.31 1b8wA6 ARG 41 HA -0.03 0.12 0.41 -0.75 4.34 4.09 1b8wA6 ARG 41 HB2 -0.03 -0.05 0.16 -0.04 1.90 1.94 1b8wA6 ARG 41 HB3 -0.02 0.07 0.21 -0.04 1.80 2.02 1b8wA6 ARG 41 HG2 -0.01 0.06 -0.00 -0.04 1.67 1.67 1b8wA6 ARG 41 HG3 -0.04 -0.02 -0.12 -0.04 1.67 1.45 1b8wA6 ARG 41 HD2 -0.02 -0.03 0.04 -0.04 3.22 3.17 1b8wA6 ARG 41 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 1b8wA6 LYS 42 H -0.02 0.67 0.04 -0.55 8.42 8.55 1b8wA6 LYS 42 HA -0.01 -0.03 0.04 -0.75 4.32 3.56 1b8wA6 LYS 42 HB2 -0.01 0.07 -0.14 -0.04 1.87 1.74 1b8wA6 LYS 42 HB3 -0.01 0.03 -0.00 -0.04 1.79 1.77 1b8wA6 LYS 42 HG2 -0.00 0.12 -0.11 -0.04 1.46 1.42 1b8wA6 LYS 42 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.32 1b8wA6 LYS 42 HD2 -0.01 -0.10 -0.17 -0.04 1.69 1.37 1b8wA6 LYS 42 HD3 -0.01 -0.19 -0.58 -0.04 1.68 0.85 1b8wA6 LYS 42 HE2 -0.00 -0.05 -0.10 -0.04 2.99 2.80 1b8wA6 LYS 42 HE3 -0.00 -0.18 -0.13 -0.04 2.99 2.64