============================================================================= 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 2.440 20.288 11.859 -99.200 -91.000 HIS 4 0.900 4.301 18.054 1.971 -99.200 -91.000 HIS 18 0.900 9.154 -6.810 4.512 -99.200 -91.000 PHE 28 1.000 -1.393 -2.906 -8.604 -99.200 -91.000 TYR 33 0.840 0.164 5.791 7.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8wA1 PHE 1 HA -0.00 -0.05 0.17 -0.75 4.62 3.98 1b8wA1 PHE 1 HB2 0.00 -0.03 0.13 -0.04 3.15 3.21 1b8wA1 PHE 1 HB3 0.00 -0.02 0.07 -0.04 3.06 3.06 1b8wA1 PHE 1 HD2 -0.01 0.07 -0.02 -0.04 7.28 7.28 1b8wA1 PHE 1 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.26 1b8wA1 PHE 1 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 1b8wA1 VAL 2 H 0.16 0.15 0.14 -0.55 8.24 8.14 1b8wA1 VAL 2 HA -0.24 0.17 0.77 -0.75 4.13 4.07 1b8wA1 VAL 2 HB -0.04 0.00 -0.15 -0.04 2.12 1.90 1b8wA1 VAL 2 HG13 0.02 0.04 -0.05 -0.04 0.97 0.94 1b8wA1 VAL 2 HG23 -0.07 -0.09 0.14 -0.04 0.95 0.88 1b8wA1 GLN 3 H -0.10 0.10 0.15 -0.55 8.47 8.07 1b8wA1 GLN 3 HA -0.15 0.23 0.83 -0.75 4.36 4.51 1b8wA1 GLN 3 HB2 -0.20 0.01 -0.04 -0.04 2.15 1.89 1b8wA1 GLN 3 HB3 -0.35 0.02 0.10 -0.04 2.02 1.74 1b8wA1 GLN 3 HG2 -0.14 -0.06 0.07 -0.04 2.40 2.22 1b8wA1 GLN 3 HG3 -0.13 0.03 -0.01 -0.04 2.39 2.24 1b8wA1 GLN 3 HE21 -0.15 0.03 -0.09 -0.04 6.97 6.72 1b8wA1 GLN 3 HE22 -0.20 0.01 -0.05 -0.04 7.69 7.41 1b8wA1 HIS 4 H -0.99 0.14 0.06 -0.55 8.41 7.08 1b8wA1 HIS 4 HA 0.03 0.20 0.70 -0.75 4.63 4.81 1b8wA1 HIS 4 HB2 0.02 0.01 0.22 -0.04 3.26 3.48 1b8wA1 HIS 4 HB3 0.03 0.04 0.07 -0.04 3.20 3.29 1b8wA1 HIS 4 HD2 0.02 0.01 0.07 -0.04 6.97 7.03 1b8wA1 HIS 4 HE1 0.04 0.03 0.03 -0.04 7.75 7.80 1b8wA1 ARG 5 H 0.03 0.38 -0.20 -0.55 8.46 8.12 1b8wA1 ARG 5 HA 0.05 0.20 0.88 -0.75 4.34 4.72 1b8wA1 ARG 5 HB2 0.05 0.02 0.03 -0.04 1.90 1.97 1b8wA1 ARG 5 HB3 0.06 0.00 -0.10 -0.04 1.80 1.72 1b8wA1 ARG 5 HG2 -0.00 0.05 -0.27 -0.04 1.67 1.41 1b8wA1 ARG 5 HG3 -0.03 -0.09 -0.20 -0.04 1.67 1.31 1b8wA1 ARG 5 HD2 0.12 0.01 -0.07 -0.04 3.22 3.24 1b8wA1 ARG 5 HD3 0.04 0.01 -0.08 -0.04 3.22 3.15 1b8wA1 PRO 6 HA 0.03 0.05 0.29 -0.51 4.44 4.30 1b8wA1 PRO 6 HB2 0.02 -0.11 0.27 -0.04 2.28 2.41 1b8wA1 PRO 6 HB3 0.02 0.06 0.16 -0.04 2.02 2.22 1b8wA1 PRO 6 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 1b8wA1 PRO 6 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 1b8wA1 PRO 6 HD2 0.04 0.07 0.14 -0.04 3.68 3.89 1b8wA1 PRO 6 HD3 0.06 0.29 0.21 -0.04 3.65 4.17 1b8wA1 ARG 7 H 0.00 0.18 0.17 -0.55 8.46 8.26 1b8wA1 ARG 7 HA -0.01 0.18 0.96 -0.75 4.34 4.71 1b8wA1 ARG 7 HB2 -0.03 0.12 0.02 -0.04 1.90 1.97 1b8wA1 ARG 7 HB3 -0.01 0.00 0.05 -0.04 1.80 1.80 1b8wA1 ARG 7 HG2 0.00 0.00 -0.06 -0.04 1.67 1.57 1b8wA1 ARG 7 HG3 0.00 -0.12 0.15 -0.04 1.67 1.67 1b8wA1 ARG 7 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 1b8wA1 ARG 7 HD3 -0.00 0.50 0.15 -0.04 3.22 3.83 1b8wA1 ASP 8 H -0.08 0.11 0.07 -0.55 8.40 7.95 1b8wA1 ASP 8 HA -0.16 0.14 0.70 -0.75 4.63 4.55 1b8wA1 ASP 8 HB2 -0.29 0.06 0.10 -0.04 2.71 2.54 1b8wA1 ASP 8 HB3 -0.39 -0.50 0.25 -0.04 2.70 2.02 1b8wA1 CYS 9 H -0.26 -0.02 0.23 -0.55 8.50 7.90 1b8wA1 CYS 9 HA -0.09 0.18 0.88 -0.75 4.58 4.79 1b8wA1 CYS 9 HB2 -0.10 0.12 -0.36 -0.04 2.97 2.59 1b8wA1 CYS 9 HB3 -0.12 -0.11 -0.10 -0.04 2.97 2.61 1b8wA1 GLU 10 H -0.17 0.09 0.14 -0.55 8.60 8.12 1b8wA1 GLU 10 HA -0.05 0.23 0.53 -0.75 4.29 4.25 1b8wA1 GLU 10 HB2 -0.08 -0.05 0.15 -0.04 2.09 2.06 1b8wA1 GLU 10 HB3 -0.03 0.08 -0.03 -0.04 1.99 1.97 1b8wA1 GLU 10 HG2 -0.02 0.07 0.14 -0.04 2.34 2.49 1b8wA1 GLU 10 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 1b8wA1 SER 11 H -0.10 -0.00 -0.27 -0.55 8.46 7.54 1b8wA1 SER 11 HA -0.02 0.17 0.44 -0.75 4.49 4.33 1b8wA1 SER 11 HB2 -0.04 0.03 -0.07 -0.04 3.95 3.83 1b8wA1 SER 11 HB3 -0.02 0.10 0.12 -0.04 3.93 4.09 1b8wA1 ILE 12 H -0.05 0.07 -0.97 -0.55 8.25 6.76 1b8wA1 ILE 12 HA -0.03 0.23 0.79 -0.75 4.18 4.42 1b8wA1 ILE 12 HB -0.04 -0.00 0.02 -0.04 1.89 1.83 1b8wA1 ILE 12 HG12 -0.06 0.43 0.03 -0.04 1.49 1.86 1b8wA1 ILE 12 HG13 -0.06 -0.06 0.02 -0.04 1.21 1.08 1b8wA1 ILE 12 HG23 -0.03 0.03 -0.15 -0.04 0.93 0.74 1b8wA1 ILE 12 HD13 -0.07 -0.02 -0.80 -0.04 0.88 -0.06 1b8wA1 ASN 13 H -0.03 0.17 -0.16 -0.55 8.53 7.96 1b8wA1 ASN 13 HA -0.02 0.05 0.36 -0.75 4.76 4.38 1b8wA1 ASN 13 HB2 -0.02 -0.04 -0.06 -0.04 2.88 2.71 1b8wA1 ASN 13 HB3 -0.02 0.48 0.32 -0.04 2.79 3.52 1b8wA1 ASN 13 HD21 -0.02 -0.00 0.07 -0.04 7.03 7.04 1b8wA1 ASN 13 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.70 1b8wA1 GLY 14 H -0.04 0.21 0.13 -0.55 8.43 8.18 1b8wA1 GLY 14 HA2 -0.04 0.23 0.94 -0.51 4.01 4.63 1b8wA1 GLY 14 HA3 -0.05 -0.02 0.31 -0.51 4.01 3.73 1b8wA1 VAL 15 H -0.05 0.39 0.38 -0.55 8.24 8.41 1b8wA1 VAL 15 HA -0.03 0.23 0.93 -0.75 4.13 4.50 1b8wA1 VAL 15 HB -0.02 0.06 -0.04 -0.04 2.12 2.09 1b8wA1 VAL 15 HG13 -0.03 -0.06 -0.04 -0.04 0.97 0.80 1b8wA1 VAL 15 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.88 1b8wA1 CYS 16 H -0.01 0.21 0.10 -0.55 8.50 8.25 1b8wA1 CYS 16 HA -0.02 0.46 1.05 -0.75 4.58 5.32 1b8wA1 CYS 16 HB2 -0.01 -0.01 0.12 -0.04 2.97 3.04 1b8wA1 CYS 16 HB3 0.01 -0.00 0.11 -0.04 2.97 3.05 1b8wA1 ARG 17 H 0.00 0.49 0.08 -0.55 8.46 8.47 1b8wA1 ARG 17 HA 0.04 0.23 0.88 -0.75 4.34 4.74 1b8wA1 ARG 17 HB2 0.01 0.01 -0.08 -0.04 1.90 1.79 1b8wA1 ARG 17 HB3 0.03 0.09 0.04 -0.04 1.80 1.92 1b8wA1 ARG 17 HG2 0.02 -0.02 0.08 -0.04 1.67 1.72 1b8wA1 ARG 17 HG3 0.03 0.03 0.15 -0.04 1.67 1.83 1b8wA1 ARG 17 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 1b8wA1 ARG 17 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 1b8wA1 HIS 18 H 0.12 0.14 0.16 -0.55 8.41 8.29 1b8wA1 HIS 18 HA 0.00 0.21 0.78 -0.75 4.63 4.86 1b8wA1 HIS 18 HB2 -0.00 0.04 0.12 -0.04 3.26 3.38 1b8wA1 HIS 18 HB3 0.00 -0.11 -0.06 -0.04 3.20 2.99 1b8wA1 HIS 18 HD2 0.00 0.05 -0.06 -0.04 6.97 6.91 1b8wA1 HIS 18 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 1b8wA1 LYS 19 H -0.21 0.44 0.26 -0.55 8.42 8.36 1b8wA1 LYS 19 HA -0.02 0.05 0.31 -0.75 4.32 3.91 1b8wA1 LYS 19 HB2 -0.05 0.03 0.07 -0.04 1.87 1.88 1b8wA1 LYS 19 HB3 -0.05 -0.00 -0.03 -0.04 1.79 1.67 1b8wA1 LYS 19 HG2 -0.18 0.61 0.21 -0.04 1.46 2.05 1b8wA1 LYS 19 HG3 -0.24 -0.12 0.04 -0.04 1.46 1.10 1b8wA1 LYS 19 HD2 -0.07 -0.02 -0.05 -0.04 1.69 1.50 1b8wA1 LYS 19 HD3 -0.06 0.00 -0.02 -0.04 1.68 1.56 1b8wA1 LYS 19 HE2 -0.18 0.06 0.11 -0.04 2.99 2.93 1b8wA1 LYS 19 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.83 1b8wA1 ASP 20 H 0.00 -0.12 -1.01 -0.55 8.40 6.72 1b8wA1 ASP 20 HA 0.02 0.24 0.75 -0.75 4.63 4.88 1b8wA1 ASP 20 HB2 -0.01 -0.06 -0.12 -0.04 2.71 2.48 1b8wA1 ASP 20 HB3 0.10 0.02 0.04 -0.04 2.70 2.82 1b8wA1 THR 21 H 0.06 0.50 -0.17 -0.55 8.28 8.12 1b8wA1 THR 21 HA 0.06 0.02 0.33 -0.75 4.39 4.05 1b8wA1 THR 21 HB 0.03 -0.46 0.17 -0.04 4.32 4.01 1b8wA1 THR 21 HG23 0.02 -0.01 0.05 -0.04 1.22 1.24 1b8wA1 VAL 22 H 0.02 -0.09 -0.04 -0.55 8.24 7.58 1b8wA1 VAL 22 HA 0.02 0.18 0.37 -0.75 4.13 3.95 1b8wA1 VAL 22 HB 0.01 -0.03 -0.41 -0.04 2.12 1.65 1b8wA1 VAL 22 HG13 0.01 -0.07 -0.15 -0.04 0.97 0.72 1b8wA1 VAL 22 HG23 0.01 0.06 0.12 -0.04 0.95 1.10 1b8wA1 ASN 23 H 0.01 0.14 0.08 -0.55 8.53 8.21 1b8wA1 ASN 23 HA 0.01 0.27 0.83 -0.75 4.76 5.12 1b8wA1 ASN 23 HB2 0.01 -0.00 -0.06 -0.04 2.88 2.78 1b8wA1 ASN 23 HB3 0.00 0.02 0.12 -0.04 2.79 2.89 1b8wA1 ASN 23 HD21 0.01 0.03 -0.12 -0.04 7.03 6.91 1b8wA1 ASN 23 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1b8wA1 CYS 24 H 0.01 -0.05 -0.10 -0.55 8.50 7.80 1b8wA1 CYS 24 HA -0.01 0.22 0.66 -0.75 4.58 4.70 1b8wA1 CYS 24 HB2 0.00 -0.07 0.07 -0.04 2.97 2.93 1b8wA1 CYS 24 HB3 -0.00 0.01 0.12 -0.04 2.97 3.07 1b8wA1 ARG 25 H -0.01 0.39 -0.35 -0.55 8.46 7.94 1b8wA1 ARG 25 HA -0.01 -0.00 0.28 -0.75 4.34 3.85 1b8wA1 ARG 25 HB2 -0.03 0.02 0.09 -0.04 1.90 1.94 1b8wA1 ARG 25 HB3 -0.07 0.01 -0.07 -0.04 1.80 1.63 1b8wA1 ARG 25 HG2 -0.01 0.03 0.03 -0.04 1.67 1.68 1b8wA1 ARG 25 HG3 0.01 0.00 0.07 -0.04 1.67 1.71 1b8wA1 ARG 25 HD2 0.02 0.01 0.04 -0.04 3.22 3.24 1b8wA1 ARG 25 HD3 0.00 0.02 0.06 -0.04 3.22 3.26 1b8wA1 GLU 26 H -0.07 0.07 0.14 -0.55 8.60 8.19 1b8wA1 GLU 26 HA -0.12 0.70 1.14 -0.75 4.29 5.26 1b8wA1 GLU 26 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 1b8wA1 GLU 26 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 1b8wA1 GLU 26 HG2 -0.05 -0.07 -0.28 -0.04 2.34 1.89 1b8wA1 GLU 26 HG3 -0.14 -0.01 -0.26 -0.04 2.34 1.88 1b8wA1 ILE 27 H -0.19 0.37 0.03 -0.55 8.25 7.91 1b8wA1 ILE 27 HA -0.56 0.20 0.80 -0.75 4.18 3.86 1b8wA1 ILE 27 HB -0.14 0.00 0.18 -0.04 1.89 1.89 1b8wA1 ILE 27 HG12 -0.16 0.08 -0.12 -0.04 1.49 1.25 1b8wA1 ILE 27 HG13 -0.18 -0.02 -0.42 -0.04 1.21 0.55 1b8wA1 ILE 27 HG23 -0.11 -0.02 -0.00 -0.04 0.93 0.76 1b8wA1 ILE 27 HD13 -0.09 0.03 -0.18 -0.04 0.88 0.61 1b8wA1 PHE 28 H -1.51 0.31 0.04 -0.55 8.34 6.63 1b8wA1 PHE 28 HA -0.01 0.08 0.29 -0.75 4.62 4.23 1b8wA1 PHE 28 HB2 -0.01 0.03 0.10 -0.04 3.15 3.24 1b8wA1 PHE 28 HB3 -0.01 0.02 0.13 -0.04 3.06 3.16 1b8wA1 PHE 28 HD2 -0.01 -0.00 -0.02 -0.04 7.28 7.21 1b8wA1 PHE 28 HE2 -0.00 -0.03 0.02 -0.04 7.38 7.33 1b8wA1 PHE 28 HZ -0.00 -0.03 0.04 -0.04 7.32 7.29 1b8wA1 LEU 29 H -0.07 0.05 -1.58 -0.55 8.37 6.24 1b8wA1 LEU 29 HA 0.04 0.20 0.87 -0.75 4.35 4.70 1b8wA1 LEU 29 HB2 -0.02 -0.09 -0.08 -0.04 1.64 1.42 1b8wA1 LEU 29 HB3 0.00 0.02 -0.06 -0.04 1.64 1.56 1b8wA1 LEU 29 HG 0.10 0.14 -0.36 -0.04 1.64 1.48 1b8wA1 LEU 29 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.81 1b8wA1 LEU 29 HD23 0.03 0.00 -0.02 -0.04 0.89 0.87 1b8wA1 ALA 30 H -0.07 -0.03 0.14 -0.55 8.40 7.91 1b8wA1 ALA 30 HA -0.05 0.22 0.81 -0.75 4.34 4.57 1b8wA1 ALA 30 HB3 -0.07 -0.05 0.30 -0.04 1.41 1.54 1b8wA1 ASP 31 H -0.08 0.36 0.06 -0.55 8.40 8.20 1b8wA1 ASP 31 HA -0.05 0.13 0.76 -0.75 4.63 4.72 1b8wA1 ASP 31 HB2 -0.07 0.01 0.13 -0.04 2.71 2.74 1b8wA1 ASP 31 HB3 -0.03 -0.14 0.11 -0.04 2.70 2.59 1b8wA1 CYS 32 H -0.04 0.19 0.05 -0.55 8.50 8.14 1b8wA1 CYS 32 HA -0.14 0.13 0.67 -0.75 4.58 4.50 1b8wA1 CYS 32 HB2 -0.02 0.44 -0.00 -0.04 2.97 3.35 1b8wA1 CYS 32 HB3 0.02 -0.67 0.24 -0.04 2.97 2.52 1b8wA1 TYR 33 H 0.08 -0.18 0.22 -0.55 8.29 7.86 1b8wA1 TYR 33 HA -0.01 0.25 0.65 -0.75 4.56 4.69 1b8wA1 TYR 33 HB2 -0.01 -0.08 -0.08 -0.04 3.06 2.85 1b8wA1 TYR 33 HB3 -0.01 0.07 0.02 -0.04 2.98 3.02 1b8wA1 TYR 33 HD2 -0.02 -0.00 0.10 -0.04 7.15 7.19 1b8wA1 TYR 33 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 1b8wA1 ASN 34 H 0.09 -0.27 0.24 -0.55 8.53 8.04 1b8wA1 ASN 34 HA 0.05 0.30 0.72 -0.75 4.76 5.07 1b8wA1 ASN 34 HB2 0.05 -0.11 0.18 -0.04 2.88 2.96 1b8wA1 ASN 34 HB3 0.05 0.03 0.08 -0.04 2.79 2.90 1b8wA1 ASN 34 HD21 0.06 -0.11 0.04 -0.04 7.03 6.97 1b8wA1 ASN 34 HD22 0.05 0.09 -0.00 -0.04 7.74 7.84 1b8wA1 ASP 35 H 0.05 -0.05 -0.06 -0.55 8.40 7.80 1b8wA1 ASP 35 HA 0.03 0.06 0.28 -0.75 4.63 4.25 1b8wA1 ASP 35 HB2 0.02 0.00 -0.28 -0.04 2.71 2.41 1b8wA1 ASP 35 HB3 0.02 0.28 0.49 -0.04 2.70 3.44 1b8wA1 GLY 36 H 0.02 0.00 -0.74 -0.55 8.43 7.16 1b8wA1 GLY 36 HA2 -0.04 0.27 0.86 -0.51 4.01 4.59 1b8wA1 GLY 36 HA3 -0.03 0.05 0.25 -0.51 4.01 3.77 1b8wA1 GLN 37 H 0.01 -0.19 -0.01 -0.55 8.47 7.74 1b8wA1 GLN 37 HA -0.02 0.10 1.02 -0.75 4.36 4.71 1b8wA1 GLN 37 HB2 0.03 -0.31 0.06 -0.04 2.15 1.89 1b8wA1 GLN 37 HB3 0.04 0.43 0.09 -0.04 2.02 2.54 1b8wA1 GLN 37 HG2 0.13 -0.00 -0.25 -0.04 2.40 2.24 1b8wA1 GLN 37 HG3 0.07 -0.13 -0.03 -0.04 2.39 2.25 1b8wA1 GLN 37 HE21 0.07 0.03 -0.10 -0.04 6.97 6.93 1b8wA1 GLN 37 HE22 0.27 -0.04 -0.17 -0.04 7.69 7.72 1b8wA1 LYS 38 H -0.00 0.41 0.04 -0.55 8.42 8.31 1b8wA1 LYS 38 HA -0.03 0.17 0.83 -0.75 4.32 4.54 1b8wA1 LYS 38 HB2 -0.03 0.10 0.03 -0.04 1.87 1.93 1b8wA1 LYS 38 HB3 -0.01 0.08 -0.02 -0.04 1.79 1.80 1b8wA1 LYS 38 HG2 -0.02 0.06 -0.09 -0.04 1.46 1.37 1b8wA1 LYS 38 HG3 -0.02 -0.18 -0.29 -0.04 1.46 0.93 1b8wA1 LYS 38 HD2 0.01 0.17 -0.72 -0.04 1.69 1.11 1b8wA1 LYS 38 HD3 -0.01 0.09 -0.35 -0.04 1.68 1.36 1b8wA1 LYS 38 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.86 1b8wA1 LYS 38 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1b8wA1 CYS 39 H -0.05 0.22 0.16 -0.55 8.50 8.28 1b8wA1 CYS 39 HA -0.06 0.42 0.86 -0.75 4.58 5.05 1b8wA1 CYS 39 HB2 -0.08 0.23 -0.08 -0.04 2.97 2.99 1b8wA1 CYS 39 HB3 -0.11 -0.16 0.23 -0.04 2.97 2.89 1b8wA1 CYS 40 H -0.06 0.31 0.40 -0.55 8.50 8.61 1b8wA1 CYS 40 HA -0.08 0.68 1.09 -0.75 4.58 5.51 1b8wA1 CYS 40 HB2 -0.03 0.05 -0.16 -0.04 2.97 2.79 1b8wA1 CYS 40 HB3 -0.03 -0.19 -0.06 -0.04 2.97 2.64 1b8wA1 ARG 41 H -0.06 0.48 -0.01 -0.55 8.46 8.31 1b8wA1 ARG 41 HA -0.05 0.10 0.43 -0.75 4.34 4.07 1b8wA1 ARG 41 HB2 -0.05 -0.03 0.11 -0.04 1.90 1.90 1b8wA1 ARG 41 HB3 -0.03 0.07 0.21 -0.04 1.80 2.01 1b8wA1 ARG 41 HG2 -0.04 0.05 0.00 -0.04 1.67 1.64 1b8wA1 ARG 41 HG3 -0.08 -0.04 -0.10 -0.04 1.67 1.41 1b8wA1 ARG 41 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 1b8wA1 ARG 41 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.11 1b8wA1 LYS 42 H -0.04 0.66 -0.05 -0.55 8.42 8.44 1b8wA1 LYS 42 HA -0.02 -0.03 0.07 -0.75 4.32 3.59 1b8wA1 LYS 42 HB2 -0.02 0.05 -0.23 -0.04 1.87 1.63 1b8wA1 LYS 42 HB3 -0.02 0.02 0.02 -0.04 1.79 1.78 1b8wA1 LYS 42 HG2 -0.02 0.08 -0.07 -0.04 1.46 1.40 1b8wA1 LYS 42 HG3 -0.02 -0.04 -0.05 -0.04 1.46 1.31 1b8wA1 LYS 42 HD2 -0.03 -0.09 -0.11 -0.04 1.69 1.42 1b8wA1 LYS 42 HD3 -0.03 0.11 -0.20 -0.04 1.68 1.53 1b8wA1 LYS 42 HE2 -0.02 -0.07 -0.14 -0.04 2.99 2.72 1b8wA1 LYS 42 HE3 -0.02 0.02 -0.89 -0.04 2.99 2.06