============================================================================= 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 -1.890 22.427 1.635 -99.200 -91.000 HIS 4 0.900 2.109 15.773 1.525 -99.200 -91.000 HIS 18 0.900 9.038 -7.201 4.503 -99.200 -91.000 PHE 28 1.000 -0.812 -2.594 -8.214 -99.200 -91.000 TYR 33 0.840 0.045 5.847 7.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8wA3 PHE 1 HA -0.01 -0.08 0.21 -0.75 4.62 3.99 1b8wA3 PHE 1 HB2 -0.01 -0.02 0.04 -0.04 3.15 3.12 1b8wA3 PHE 1 HB3 -0.02 -0.00 -0.14 -0.04 3.06 2.85 1b8wA3 PHE 1 HD2 -0.01 0.02 0.01 -0.04 7.28 7.25 1b8wA3 PHE 1 HE2 0.04 0.00 0.02 -0.04 7.38 7.40 1b8wA3 PHE 1 HZ 0.04 -0.01 0.01 -0.04 7.32 7.32 1b8wA3 VAL 2 H 0.09 0.16 0.11 -0.55 8.24 8.05 1b8wA3 VAL 2 HA 0.03 0.17 0.85 -0.75 4.13 4.42 1b8wA3 VAL 2 HB -0.00 0.06 -0.13 -0.04 2.12 2.01 1b8wA3 VAL 2 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 1b8wA3 VAL 2 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.89 1b8wA3 GLN 3 H -0.05 0.16 0.12 -0.55 8.47 8.15 1b8wA3 GLN 3 HA -0.32 0.07 0.68 -0.75 4.36 4.03 1b8wA3 GLN 3 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.16 1b8wA3 GLN 3 HB3 -0.05 0.03 -0.11 -0.04 2.02 1.85 1b8wA3 GLN 3 HG2 -0.03 0.17 0.01 -0.04 2.40 2.50 1b8wA3 GLN 3 HG3 -0.08 -0.02 0.03 -0.04 2.39 2.28 1b8wA3 GLN 3 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.86 1b8wA3 GLN 3 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.60 1b8wA3 HIS 4 H -0.63 0.11 0.22 -0.55 8.41 7.55 1b8wA3 HIS 4 HA 0.03 0.19 0.79 -0.75 4.63 4.89 1b8wA3 HIS 4 HB2 0.04 -0.00 -0.04 -0.04 3.26 3.22 1b8wA3 HIS 4 HB3 0.03 0.02 0.05 -0.04 3.20 3.25 1b8wA3 HIS 4 HD2 0.04 -0.00 -0.02 -0.04 6.97 6.94 1b8wA3 HIS 4 HE1 0.10 -0.00 0.07 -0.04 7.75 7.88 1b8wA3 ARG 5 H 0.21 0.07 0.15 -0.55 8.46 8.33 1b8wA3 ARG 5 HA 0.06 0.24 0.81 -0.75 4.34 4.70 1b8wA3 ARG 5 HB2 0.04 0.02 0.00 -0.04 1.90 1.92 1b8wA3 ARG 5 HB3 0.11 -0.04 -0.17 -0.04 1.80 1.66 1b8wA3 ARG 5 HG2 0.13 -0.01 -0.09 -0.04 1.67 1.66 1b8wA3 ARG 5 HG3 0.03 -0.03 -0.52 -0.04 1.67 1.11 1b8wA3 ARG 5 HD2 0.06 -0.06 -0.12 -0.04 3.22 3.06 1b8wA3 ARG 5 HD3 0.06 0.02 -0.09 -0.04 3.22 3.18 1b8wA3 PRO 6 HA 0.01 0.05 0.39 -0.51 4.44 4.39 1b8wA3 PRO 6 HB2 0.00 0.19 0.27 -0.04 2.28 2.70 1b8wA3 PRO 6 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 1b8wA3 PRO 6 HG2 -0.01 -0.05 0.17 -0.04 2.03 2.10 1b8wA3 PRO 6 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1b8wA3 PRO 6 HD2 0.02 0.05 0.17 -0.04 3.68 3.88 1b8wA3 PRO 6 HD3 0.02 0.16 0.12 -0.04 3.65 3.91 1b8wA3 ARG 7 H -0.01 0.30 0.20 -0.55 8.46 8.39 1b8wA3 ARG 7 HA -0.01 0.11 0.68 -0.75 4.34 4.36 1b8wA3 ARG 7 HB2 -0.02 0.06 -0.11 -0.04 1.90 1.79 1b8wA3 ARG 7 HB3 -0.01 0.05 0.04 -0.04 1.80 1.84 1b8wA3 ARG 7 HG2 -0.00 0.04 -0.21 -0.04 1.67 1.45 1b8wA3 ARG 7 HG3 -0.00 -0.12 -0.20 -0.04 1.67 1.30 1b8wA3 ARG 7 HD2 0.00 -0.02 -0.22 -0.04 3.22 2.95 1b8wA3 ARG 7 HD3 -0.01 -0.05 -0.33 -0.04 3.22 2.79 1b8wA3 ASP 8 H -0.06 0.15 0.10 -0.55 8.40 8.04 1b8wA3 ASP 8 HA -0.31 0.18 0.42 -0.75 4.63 4.17 1b8wA3 ASP 8 HB2 -0.15 -0.28 -0.03 -0.04 2.71 2.21 1b8wA3 ASP 8 HB3 -0.79 0.12 0.08 -0.04 2.70 2.07 1b8wA3 CYS 9 H -0.24 0.38 0.29 -0.55 8.50 8.38 1b8wA3 CYS 9 HA -0.07 0.12 0.42 -0.75 4.58 4.29 1b8wA3 CYS 9 HB2 -0.09 0.20 -0.12 -0.04 2.97 2.91 1b8wA3 CYS 9 HB3 -0.08 -0.16 -0.02 -0.04 2.97 2.67 1b8wA3 GLU 10 H -0.05 0.11 -0.04 -0.55 8.60 8.07 1b8wA3 GLU 10 HA 0.01 0.27 0.45 -0.75 4.29 4.27 1b8wA3 GLU 10 HB2 0.09 -0.06 0.09 -0.04 2.09 2.17 1b8wA3 GLU 10 HB3 0.08 0.05 -0.08 -0.04 1.99 2.01 1b8wA3 GLU 10 HG2 0.03 0.11 0.11 -0.04 2.34 2.55 1b8wA3 GLU 10 HG3 0.06 -0.03 0.03 -0.04 2.34 2.36 1b8wA3 SER 11 H -0.01 0.01 -0.52 -0.55 8.46 7.40 1b8wA3 SER 11 HA 0.02 0.13 0.43 -0.75 4.49 4.32 1b8wA3 SER 11 HB2 0.05 -0.06 0.04 -0.04 3.95 3.94 1b8wA3 SER 11 HB3 -0.01 0.07 -0.02 -0.04 3.93 3.93 1b8wA3 ILE 12 H -0.02 0.18 -0.72 -0.55 8.25 7.14 1b8wA3 ILE 12 HA -0.01 0.17 0.74 -0.75 4.18 4.33 1b8wA3 ILE 12 HB -0.02 -0.05 0.05 -0.04 1.89 1.83 1b8wA3 ILE 12 HG12 -0.05 0.04 0.01 -0.04 1.49 1.45 1b8wA3 ILE 12 HG13 -0.04 0.03 0.15 -0.04 1.21 1.31 1b8wA3 ILE 12 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.72 1b8wA3 ILE 12 HD13 -0.04 -0.10 -0.03 -0.04 0.88 0.66 1b8wA3 ASN 13 H -0.01 0.21 -0.39 -0.55 8.53 7.81 1b8wA3 ASN 13 HA -0.00 0.05 0.31 -0.75 4.76 4.36 1b8wA3 ASN 13 HB2 -0.00 -0.04 -0.12 -0.04 2.88 2.67 1b8wA3 ASN 13 HB3 -0.01 0.43 0.35 -0.04 2.79 3.52 1b8wA3 ASN 13 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.97 1b8wA3 ASN 13 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 1b8wA3 GLY 14 H -0.02 0.34 0.08 -0.55 8.43 8.28 1b8wA3 GLY 14 HA2 -0.02 0.21 0.92 -0.51 4.01 4.61 1b8wA3 GLY 14 HA3 -0.03 -0.01 0.28 -0.51 4.01 3.73 1b8wA3 VAL 15 H -0.03 0.42 0.36 -0.55 8.24 8.44 1b8wA3 VAL 15 HA -0.00 0.22 0.90 -0.75 4.13 4.49 1b8wA3 VAL 15 HB -0.01 0.03 -0.01 -0.04 2.12 2.09 1b8wA3 VAL 15 HG13 -0.02 -0.04 -0.08 -0.04 0.97 0.79 1b8wA3 VAL 15 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 1b8wA3 CYS 16 H 0.01 0.20 0.09 -0.55 8.50 8.24 1b8wA3 CYS 16 HA -0.01 0.49 1.05 -0.75 4.58 5.36 1b8wA3 CYS 16 HB2 0.03 -0.01 0.11 -0.04 2.97 3.05 1b8wA3 CYS 16 HB3 0.03 -0.00 0.12 -0.04 2.97 3.08 1b8wA3 ARG 17 H -0.00 0.45 0.01 -0.55 8.46 8.37 1b8wA3 ARG 17 HA 0.05 0.22 0.84 -0.75 4.34 4.70 1b8wA3 ARG 17 HB2 0.01 0.00 -0.09 -0.04 1.90 1.79 1b8wA3 ARG 17 HB3 0.02 0.13 0.01 -0.04 1.80 1.92 1b8wA3 ARG 17 HG2 0.04 0.02 0.10 -0.04 1.67 1.78 1b8wA3 ARG 17 HG3 0.06 -0.01 0.18 -0.04 1.67 1.86 1b8wA3 ARG 17 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1b8wA3 ARG 17 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1b8wA3 HIS 18 H 0.13 0.14 0.16 -0.55 8.41 8.30 1b8wA3 HIS 18 HA 0.00 0.22 0.80 -0.75 4.63 4.89 1b8wA3 HIS 18 HB2 -0.00 0.03 0.13 -0.04 3.26 3.39 1b8wA3 HIS 18 HB3 0.00 -0.14 -0.04 -0.04 3.20 2.98 1b8wA3 HIS 18 HD2 0.00 -0.01 -0.09 -0.04 6.97 6.82 1b8wA3 HIS 18 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 1b8wA3 LYS 19 H -0.20 0.47 0.28 -0.55 8.42 8.40 1b8wA3 LYS 19 HA -0.01 0.08 0.42 -0.75 4.32 4.06 1b8wA3 LYS 19 HB2 -0.02 0.03 0.12 -0.04 1.87 1.95 1b8wA3 LYS 19 HB3 -0.05 -0.03 -0.06 -0.04 1.79 1.60 1b8wA3 LYS 19 HG2 -0.19 0.57 0.23 -0.04 1.46 2.04 1b8wA3 LYS 19 HG3 -0.10 -0.05 -0.08 -0.04 1.46 1.19 1b8wA3 LYS 19 HD2 -0.04 -0.03 -0.04 -0.04 1.69 1.55 1b8wA3 LYS 19 HD3 -0.08 0.02 0.05 -0.04 1.68 1.63 1b8wA3 LYS 19 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1b8wA3 LYS 19 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1b8wA3 ASP 20 H 0.09 -0.10 -0.88 -0.55 8.40 6.96 1b8wA3 ASP 20 HA 0.04 0.23 0.72 -0.75 4.63 4.87 1b8wA3 ASP 20 HB2 0.07 -0.05 -0.14 -0.04 2.71 2.54 1b8wA3 ASP 20 HB3 0.14 0.01 0.04 -0.04 2.70 2.85 1b8wA3 THR 21 H 0.07 0.30 -0.18 -0.55 8.28 7.93 1b8wA3 THR 21 HA 0.04 0.05 0.33 -0.75 4.39 4.06 1b8wA3 THR 21 HB 0.02 -0.45 0.20 -0.04 4.32 4.06 1b8wA3 THR 21 HG23 0.02 0.01 0.05 -0.04 1.22 1.25 1b8wA3 VAL 22 H 0.02 -0.06 -0.01 -0.55 8.24 7.64 1b8wA3 VAL 22 HA 0.02 0.17 0.37 -0.75 4.13 3.93 1b8wA3 VAL 22 HB 0.01 -0.00 -0.43 -0.04 2.12 1.65 1b8wA3 VAL 22 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.73 1b8wA3 VAL 22 HG23 0.01 0.04 0.10 -0.04 0.95 1.06 1b8wA3 ASN 23 H 0.01 0.15 0.05 -0.55 8.53 8.19 1b8wA3 ASN 23 HA 0.01 0.26 0.86 -0.75 4.76 5.14 1b8wA3 ASN 23 HB2 0.00 -0.01 -0.02 -0.04 2.88 2.81 1b8wA3 ASN 23 HB3 0.00 0.02 0.17 -0.04 2.79 2.95 1b8wA3 ASN 23 HD21 0.01 0.02 -0.11 -0.04 7.03 6.91 1b8wA3 ASN 23 HD22 0.01 0.01 0.01 -0.04 7.74 7.72 1b8wA3 CYS 24 H 0.00 0.03 -0.24 -0.55 8.50 7.74 1b8wA3 CYS 24 HA -0.01 0.27 0.87 -0.75 4.58 4.95 1b8wA3 CYS 24 HB2 0.00 -0.04 0.00 -0.04 2.97 2.89 1b8wA3 CYS 24 HB3 0.00 -0.04 0.14 -0.04 2.97 3.03 1b8wA3 ARG 25 H -0.02 0.26 -0.15 -0.55 8.46 8.00 1b8wA3 ARG 25 HA -0.04 -0.00 0.31 -0.75 4.34 3.85 1b8wA3 ARG 25 HB2 -0.05 -0.10 0.10 -0.04 1.90 1.81 1b8wA3 ARG 25 HB3 -0.07 0.08 -0.01 -0.04 1.80 1.76 1b8wA3 ARG 25 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 1b8wA3 ARG 25 HG3 -0.02 0.06 0.07 -0.04 1.67 1.74 1b8wA3 ARG 25 HD2 -0.01 0.03 0.03 -0.04 3.22 3.22 1b8wA3 ARG 25 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 1b8wA3 GLU 26 H -0.14 0.06 0.17 -0.55 8.60 8.14 1b8wA3 GLU 26 HA -0.15 0.80 1.12 -0.75 4.29 5.30 1b8wA3 GLU 26 HB2 -0.08 0.04 0.07 -0.04 2.09 2.07 1b8wA3 GLU 26 HB3 -0.11 -0.07 0.12 -0.04 1.99 1.89 1b8wA3 GLU 26 HG2 -0.48 -0.11 -0.71 -0.04 2.34 1.00 1b8wA3 GLU 26 HG3 -0.10 -0.04 -0.08 -0.04 2.34 2.07 1b8wA3 ILE 27 H -0.20 0.30 -0.09 -0.55 8.25 7.71 1b8wA3 ILE 27 HA -0.44 0.15 0.75 -0.75 4.18 3.88 1b8wA3 ILE 27 HB -0.12 -0.08 0.04 -0.04 1.89 1.69 1b8wA3 ILE 27 HG12 -0.11 0.04 -0.13 -0.04 1.49 1.25 1b8wA3 ILE 27 HG13 -0.15 -0.03 -0.45 -0.04 1.21 0.54 1b8wA3 ILE 27 HG23 -0.07 -0.03 -0.12 -0.04 0.93 0.66 1b8wA3 ILE 27 HD13 -0.06 0.00 -0.18 -0.04 0.88 0.60 1b8wA3 PHE 28 H -1.43 0.27 -0.07 -0.55 8.34 6.56 1b8wA3 PHE 28 HA -0.01 0.05 0.30 -0.75 4.62 4.20 1b8wA3 PHE 28 HB2 -0.01 -0.06 0.09 -0.04 3.15 3.14 1b8wA3 PHE 28 HB3 -0.01 0.04 0.05 -0.04 3.06 3.10 1b8wA3 PHE 28 HD2 -0.01 -0.03 0.04 -0.04 7.28 7.24 1b8wA3 PHE 28 HE2 -0.00 -0.01 0.04 -0.04 7.38 7.36 1b8wA3 PHE 28 HZ -0.00 -0.02 0.05 -0.04 7.32 7.30 1b8wA3 LEU 29 H 0.25 0.03 -0.09 -0.55 8.37 8.01 1b8wA3 LEU 29 HA 0.07 0.00 0.31 -0.75 4.35 3.98 1b8wA3 LEU 29 HB2 0.03 -0.04 -0.03 -0.04 1.64 1.56 1b8wA3 LEU 29 HB3 0.03 0.03 -0.03 -0.04 1.64 1.63 1b8wA3 LEU 29 HG 0.14 -0.04 0.07 -0.04 1.64 1.76 1b8wA3 LEU 29 HD13 0.09 -0.00 -0.01 -0.04 0.93 0.97 1b8wA3 LEU 29 HD23 0.04 0.01 0.00 -0.04 0.89 0.90 1b8wA3 ALA 30 H -0.02 0.03 -0.50 -0.55 8.40 7.36 1b8wA3 ALA 30 HA -0.03 0.18 0.91 -0.75 4.34 4.65 1b8wA3 ALA 30 HB3 -0.05 -0.03 -0.14 -0.04 1.41 1.14 1b8wA3 ASP 31 H -0.08 0.74 0.36 -0.55 8.40 8.86 1b8wA3 ASP 31 HA -0.06 0.19 0.90 -0.75 4.63 4.91 1b8wA3 ASP 31 HB2 -0.08 -0.00 0.04 -0.04 2.71 2.62 1b8wA3 ASP 31 HB3 -0.08 -0.08 0.11 -0.04 2.70 2.60 1b8wA3 CYS 32 H -0.08 0.18 0.12 -0.55 8.50 8.17 1b8wA3 CYS 32 HA -0.13 0.12 0.73 -0.75 4.58 4.54 1b8wA3 CYS 32 HB2 -0.04 0.64 0.19 -0.04 2.97 3.72 1b8wA3 CYS 32 HB3 -0.00 -0.70 0.28 -0.04 2.97 2.51 1b8wA3 TYR 33 H 0.06 -0.12 0.24 -0.55 8.29 7.92 1b8wA3 TYR 33 HA -0.00 0.25 0.72 -0.75 4.56 4.77 1b8wA3 TYR 33 HB2 -0.00 -0.07 -0.06 -0.04 3.06 2.89 1b8wA3 TYR 33 HB3 -0.00 0.07 0.03 -0.04 2.98 3.04 1b8wA3 TYR 33 HD2 -0.00 -0.02 0.06 -0.04 7.15 7.15 1b8wA3 TYR 33 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 1b8wA3 ASN 34 H 0.07 -0.22 0.26 -0.55 8.53 8.10 1b8wA3 ASN 34 HA 0.05 0.29 0.72 -0.75 4.76 5.06 1b8wA3 ASN 34 HB2 0.03 -0.09 0.19 -0.04 2.88 2.97 1b8wA3 ASN 34 HB3 0.02 0.02 0.09 -0.04 2.79 2.89 1b8wA3 ASN 34 HD21 0.03 0.05 0.02 -0.04 7.03 7.09 1b8wA3 ASN 34 HD22 0.03 0.04 0.09 -0.04 7.74 7.85 1b8wA3 ASP 35 H 0.03 -0.03 -0.07 -0.55 8.40 7.78 1b8wA3 ASP 35 HA 0.01 0.06 0.29 -0.75 4.63 4.24 1b8wA3 ASP 35 HB2 0.02 0.11 -0.43 -0.04 2.71 2.37 1b8wA3 ASP 35 HB3 0.00 0.04 0.17 -0.04 2.70 2.88 1b8wA3 GLY 36 H -0.02 0.02 -0.81 -0.55 8.43 7.08 1b8wA3 GLY 36 HA2 -0.07 0.26 0.85 -0.51 4.01 4.54 1b8wA3 GLY 36 HA3 -0.09 0.05 0.25 -0.51 4.01 3.72 1b8wA3 GLN 37 H -0.03 -0.18 -0.01 -0.55 8.47 7.70 1b8wA3 GLN 37 HA -0.09 0.11 1.04 -0.75 4.36 4.67 1b8wA3 GLN 37 HB2 0.00 -0.31 0.07 -0.04 2.15 1.87 1b8wA3 GLN 37 HB3 0.01 0.50 0.04 -0.04 2.02 2.52 1b8wA3 GLN 37 HG2 -0.02 0.02 -0.23 -0.04 2.40 2.13 1b8wA3 GLN 37 HG3 0.01 -0.17 -0.01 -0.04 2.39 2.18 1b8wA3 GLN 37 HE21 0.09 0.04 -0.04 -0.04 6.97 7.02 1b8wA3 GLN 37 HE22 0.19 -0.03 -0.12 -0.04 7.69 7.69 1b8wA3 LYS 38 H -0.03 0.32 -0.06 -0.55 8.42 8.10 1b8wA3 LYS 38 HA -0.04 0.16 0.85 -0.75 4.32 4.54 1b8wA3 LYS 38 HB2 -0.05 0.06 0.06 -0.04 1.87 1.90 1b8wA3 LYS 38 HB3 -0.02 0.07 -0.02 -0.04 1.79 1.77 1b8wA3 LYS 38 HG2 -0.02 -0.00 -0.09 -0.04 1.46 1.30 1b8wA3 LYS 38 HG3 -0.02 -0.14 -0.45 -0.04 1.46 0.81 1b8wA3 LYS 38 HD2 -0.00 0.20 -0.20 -0.04 1.69 1.65 1b8wA3 LYS 38 HD3 -0.04 0.16 -0.18 -0.04 1.68 1.57 1b8wA3 LYS 38 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1b8wA3 LYS 38 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1b8wA3 CYS 39 H -0.07 0.21 0.10 -0.55 8.50 8.19 1b8wA3 CYS 39 HA -0.05 0.47 0.86 -0.75 4.58 5.09 1b8wA3 CYS 39 HB2 -0.08 0.18 -0.06 -0.04 2.97 2.97 1b8wA3 CYS 39 HB3 -0.12 -0.22 0.14 -0.04 2.97 2.73 1b8wA3 CYS 40 H -0.05 0.31 0.36 -0.55 8.50 8.57 1b8wA3 CYS 40 HA -0.08 0.82 1.04 -0.75 4.58 5.60 1b8wA3 CYS 40 HB2 -0.03 -0.16 -0.16 -0.04 2.97 2.58 1b8wA3 CYS 40 HB3 -0.03 0.01 -0.18 -0.04 2.97 2.74 1b8wA3 ARG 41 H -0.06 0.42 0.01 -0.55 8.46 8.28 1b8wA3 ARG 41 HA -0.04 0.09 0.43 -0.75 4.34 4.07 1b8wA3 ARG 41 HB2 -0.04 -0.02 0.14 -0.04 1.90 1.94 1b8wA3 ARG 41 HB3 -0.03 0.02 0.20 -0.04 1.80 1.95 1b8wA3 ARG 41 HG2 -0.03 0.02 -0.00 -0.04 1.67 1.61 1b8wA3 ARG 41 HG3 -0.06 -0.01 -0.11 -0.04 1.67 1.44 1b8wA3 ARG 41 HD2 -0.09 -0.03 -0.20 -0.04 3.22 2.87 1b8wA3 ARG 41 HD3 -0.04 -0.01 -0.00 -0.04 3.22 3.13 1b8wA3 LYS 42 H -0.03 0.61 -0.27 -0.55 8.42 8.18 1b8wA3 LYS 42 HA -0.01 -0.03 0.07 -0.75 4.32 3.59 1b8wA3 LYS 42 HB2 -0.01 0.06 -0.20 -0.04 1.87 1.68 1b8wA3 LYS 42 HB3 -0.01 0.03 0.01 -0.04 1.79 1.79 1b8wA3 LYS 42 HG2 -0.01 0.07 -0.08 -0.04 1.46 1.41 1b8wA3 LYS 42 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 1b8wA3 LYS 42 HD2 -0.01 -0.10 -0.06 -0.04 1.69 1.48 1b8wA3 LYS 42 HD3 -0.01 0.11 -0.28 -0.04 1.68 1.45 1b8wA3 LYS 42 HE2 -0.00 -0.11 -0.10 -0.04 2.99 2.74 1b8wA3 LYS 42 HE3 -0.00 0.32 -0.73 -0.04 2.99 2.54