============================================================================= 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 3.199 23.582 2.878 -99.200 -91.000 HIS 4 0.900 5.589 13.954 2.782 -99.200 -91.000 HIS 18 0.900 9.186 -7.169 4.289 -99.200 -91.000 PHE 28 1.000 -0.946 -2.313 -8.236 -99.200 -91.000 TYR 33 0.840 0.426 6.277 7.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8wA10 PHE 1 HA 0.01 -0.06 0.14 -0.75 4.62 3.95 1b8wA10 PHE 1 HB2 -0.00 -0.10 0.17 -0.04 3.15 3.18 1b8wA10 PHE 1 HB3 -0.00 -0.02 0.09 -0.04 3.06 3.09 1b8wA10 PHE 1 HD2 -0.02 0.04 -0.02 -0.04 7.28 7.24 1b8wA10 PHE 1 HE2 -0.02 -0.00 -0.00 -0.04 7.38 7.31 1b8wA10 PHE 1 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 1b8wA10 VAL 2 H 0.23 0.06 0.07 -0.55 8.24 8.05 1b8wA10 VAL 2 HA 0.13 0.21 0.87 -0.75 4.13 4.58 1b8wA10 VAL 2 HB 0.07 -0.03 0.15 -0.04 2.12 2.27 1b8wA10 VAL 2 HG13 0.07 0.01 0.06 -0.04 0.97 1.07 1b8wA10 VAL 2 HG23 0.08 -0.01 0.01 -0.04 0.95 0.99 1b8wA10 GLN 3 H 0.08 0.10 0.17 -0.55 8.47 8.27 1b8wA10 GLN 3 HA 0.05 0.04 0.30 -0.75 4.36 3.99 1b8wA10 GLN 3 HB2 0.01 -0.02 -0.47 -0.04 2.15 1.63 1b8wA10 GLN 3 HB3 0.01 0.07 0.35 -0.04 2.02 2.42 1b8wA10 GLN 3 HG2 0.01 0.00 0.05 -0.04 2.40 2.42 1b8wA10 GLN 3 HG3 -0.00 -0.04 -0.01 -0.04 2.39 2.30 1b8wA10 GLN 3 HE21 -0.07 0.00 -0.00 -0.04 6.97 6.86 1b8wA10 GLN 3 HE22 -0.05 -0.02 0.01 -0.04 7.69 7.59 1b8wA10 HIS 4 H 0.16 -0.06 0.04 -0.55 8.41 8.00 1b8wA10 HIS 4 HA 0.04 0.24 0.82 -0.75 4.63 4.98 1b8wA10 HIS 4 HB2 0.06 0.06 -0.08 -0.04 3.26 3.27 1b8wA10 HIS 4 HB3 0.05 -0.05 0.02 -0.04 3.20 3.17 1b8wA10 HIS 4 HD2 0.03 0.01 0.10 -0.04 6.97 7.07 1b8wA10 HIS 4 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.70 1b8wA10 ARG 5 H 0.10 0.02 0.14 -0.55 8.46 8.17 1b8wA10 ARG 5 HA 0.01 0.27 0.86 -0.75 4.34 4.72 1b8wA10 ARG 5 HB2 -0.03 -0.06 -0.03 -0.04 1.90 1.74 1b8wA10 ARG 5 HB3 -0.07 -0.03 -0.14 -0.04 1.80 1.52 1b8wA10 ARG 5 HG2 -0.11 -0.02 -0.02 -0.04 1.67 1.48 1b8wA10 ARG 5 HG3 -0.11 0.18 -0.19 -0.04 1.67 1.51 1b8wA10 ARG 5 HD2 -0.17 -0.02 -0.13 -0.04 3.22 2.86 1b8wA10 ARG 5 HD3 -0.14 -0.02 -0.07 -0.04 3.22 2.94 1b8wA10 PRO 6 HA 0.01 0.06 0.41 -0.51 4.44 4.41 1b8wA10 PRO 6 HB2 -0.00 0.21 0.16 -0.04 2.28 2.60 1b8wA10 PRO 6 HB3 0.00 0.00 0.11 -0.04 2.02 2.10 1b8wA10 PRO 6 HG2 -0.03 -0.02 0.17 -0.04 2.03 2.11 1b8wA10 PRO 6 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1b8wA10 PRO 6 HD2 -0.04 0.06 0.18 -0.04 3.68 3.84 1b8wA10 PRO 6 HD3 -0.00 0.18 0.14 -0.04 3.65 3.92 1b8wA10 ARG 7 H -0.04 0.25 0.14 -0.55 8.46 8.27 1b8wA10 ARG 7 HA -0.03 0.07 0.63 -0.75 4.34 4.26 1b8wA10 ARG 7 HB2 -0.02 0.01 -0.12 -0.04 1.90 1.73 1b8wA10 ARG 7 HB3 -0.01 0.01 0.06 -0.04 1.80 1.83 1b8wA10 ARG 7 HG2 0.00 0.08 -0.46 -0.04 1.67 1.25 1b8wA10 ARG 7 HG3 -0.00 0.15 -0.07 -0.04 1.67 1.71 1b8wA10 ARG 7 HD2 0.01 -0.05 -0.09 -0.04 3.22 3.06 1b8wA10 ARG 7 HD3 0.01 -0.05 -0.31 -0.04 3.22 2.82 1b8wA10 ASP 8 H -0.06 0.15 0.11 -0.55 8.40 8.06 1b8wA10 ASP 8 HA -0.25 0.15 0.51 -0.75 4.63 4.28 1b8wA10 ASP 8 HB2 -0.04 -0.26 -0.02 -0.04 2.71 2.35 1b8wA10 ASP 8 HB3 -0.35 0.12 0.10 -0.04 2.70 2.53 1b8wA10 CYS 9 H -0.15 0.43 0.26 -0.55 8.50 8.49 1b8wA10 CYS 9 HA -0.05 0.11 0.45 -0.75 4.58 4.33 1b8wA10 CYS 9 HB2 -0.07 0.23 -0.09 -0.04 2.97 2.99 1b8wA10 CYS 9 HB3 -0.05 -0.14 0.02 -0.04 2.97 2.76 1b8wA10 GLU 10 H 0.00 0.12 -0.00 -0.55 8.60 8.18 1b8wA10 GLU 10 HA 0.01 0.26 0.48 -0.75 4.29 4.29 1b8wA10 GLU 10 HB2 0.08 -0.05 0.11 -0.04 2.09 2.19 1b8wA10 GLU 10 HB3 0.06 0.05 -0.07 -0.04 1.99 1.99 1b8wA10 GLU 10 HG2 0.03 0.13 0.10 -0.04 2.34 2.55 1b8wA10 GLU 10 HG3 0.05 -0.01 0.03 -0.04 2.34 2.36 1b8wA10 SER 11 H 0.01 0.00 -0.51 -0.55 8.46 7.42 1b8wA10 SER 11 HA 0.02 0.10 0.37 -0.75 4.49 4.24 1b8wA10 SER 11 HB2 0.03 -0.10 0.05 -0.04 3.95 3.90 1b8wA10 SER 11 HB3 0.00 0.13 -0.04 -0.04 3.93 3.98 1b8wA10 ILE 12 H -0.01 0.24 -0.61 -0.55 8.25 7.33 1b8wA10 ILE 12 HA 0.00 0.15 0.70 -0.75 4.18 4.28 1b8wA10 ILE 12 HB -0.01 -0.04 0.07 -0.04 1.89 1.87 1b8wA10 ILE 12 HG12 -0.03 0.15 0.20 -0.04 1.49 1.76 1b8wA10 ILE 12 HG13 -0.02 0.41 0.05 -0.04 1.21 1.61 1b8wA10 ILE 12 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.77 1b8wA10 ILE 12 HD13 -0.03 -0.06 -0.08 -0.04 0.88 0.67 1b8wA10 ASN 13 H 0.00 0.24 -0.42 -0.55 8.53 7.80 1b8wA10 ASN 13 HA 0.00 0.05 0.31 -0.75 4.76 4.37 1b8wA10 ASN 13 HB2 0.00 -0.04 -0.15 -0.04 2.88 2.65 1b8wA10 ASN 13 HB3 -0.00 0.38 0.45 -0.04 2.79 3.58 1b8wA10 ASN 13 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 1b8wA10 ASN 13 HD22 0.00 0.00 0.03 -0.04 7.74 7.73 1b8wA10 GLY 14 H -0.01 0.26 0.09 -0.55 8.43 8.23 1b8wA10 GLY 14 HA2 -0.02 0.23 0.92 -0.51 4.01 4.63 1b8wA10 GLY 14 HA3 -0.03 -0.01 0.24 -0.51 4.01 3.70 1b8wA10 VAL 15 H -0.02 0.41 0.33 -0.55 8.24 8.41 1b8wA10 VAL 15 HA -0.00 0.24 0.88 -0.75 4.13 4.49 1b8wA10 VAL 15 HB -0.01 0.07 -0.01 -0.04 2.12 2.13 1b8wA10 VAL 15 HG13 -0.02 -0.05 -0.06 -0.04 0.97 0.81 1b8wA10 VAL 15 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.87 1b8wA10 CYS 16 H 0.01 0.20 0.10 -0.55 8.50 8.26 1b8wA10 CYS 16 HA -0.02 0.57 1.08 -0.75 4.58 5.46 1b8wA10 CYS 16 HB2 0.01 -0.03 -0.04 -0.04 2.97 2.87 1b8wA10 CYS 16 HB3 0.02 0.02 0.20 -0.04 2.97 3.16 1b8wA10 ARG 17 H -0.01 0.41 -0.00 -0.55 8.46 8.31 1b8wA10 ARG 17 HA 0.04 0.25 0.88 -0.75 4.34 4.75 1b8wA10 ARG 17 HB2 0.00 0.04 -0.08 -0.04 1.90 1.83 1b8wA10 ARG 17 HB3 0.04 -0.15 0.19 -0.04 1.80 1.84 1b8wA10 ARG 17 HG2 0.03 0.01 0.05 -0.04 1.67 1.71 1b8wA10 ARG 17 HG3 0.02 0.07 -0.12 -0.04 1.67 1.60 1b8wA10 ARG 17 HD2 -0.00 -0.01 -0.12 -0.04 3.22 3.04 1b8wA10 ARG 17 HD3 0.00 0.00 -0.04 -0.04 3.22 3.15 1b8wA10 HIS 18 H 0.13 0.15 0.16 -0.55 8.41 8.29 1b8wA10 HIS 18 HA -0.01 0.24 0.80 -0.75 4.63 4.91 1b8wA10 HIS 18 HB2 -0.01 0.02 0.14 -0.04 3.26 3.38 1b8wA10 HIS 18 HB3 -0.01 -0.12 -0.06 -0.04 3.20 2.97 1b8wA10 HIS 18 HD2 -0.00 -0.02 -0.07 -0.04 6.97 6.83 1b8wA10 HIS 18 HE1 0.00 0.04 -0.00 -0.04 7.75 7.74 1b8wA10 LYS 19 H -0.14 0.43 0.23 -0.55 8.42 8.38 1b8wA10 LYS 19 HA -0.01 0.07 0.37 -0.75 4.32 3.99 1b8wA10 LYS 19 HB2 -0.01 0.06 0.08 -0.04 1.87 1.95 1b8wA10 LYS 19 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.71 1b8wA10 LYS 19 HG2 -0.13 -0.02 0.05 -0.04 1.46 1.31 1b8wA10 LYS 19 HG3 -0.10 0.02 0.05 -0.04 1.46 1.38 1b8wA10 LYS 19 HD2 -0.05 -0.04 -0.23 -0.04 1.69 1.32 1b8wA10 LYS 19 HD3 -0.08 -0.01 -0.22 -0.04 1.68 1.32 1b8wA10 LYS 19 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.90 1b8wA10 LYS 19 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1b8wA10 ASP 20 H 0.12 -0.11 -1.23 -0.55 8.40 6.63 1b8wA10 ASP 20 HA 0.04 0.21 0.64 -0.75 4.63 4.77 1b8wA10 ASP 20 HB2 0.11 -0.07 -0.19 -0.04 2.71 2.52 1b8wA10 ASP 20 HB3 0.10 0.02 0.07 -0.04 2.70 2.85 1b8wA10 THR 21 H 0.06 0.38 -0.07 -0.55 8.28 8.10 1b8wA10 THR 21 HA 0.02 0.04 0.36 -0.75 4.39 4.06 1b8wA10 THR 21 HB 0.01 -0.48 0.24 -0.04 4.32 4.05 1b8wA10 THR 21 HG23 0.01 0.00 0.06 -0.04 1.22 1.25 1b8wA10 VAL 22 H 0.01 -0.09 0.01 -0.55 8.24 7.62 1b8wA10 VAL 22 HA 0.01 0.18 0.38 -0.75 4.13 3.95 1b8wA10 VAL 22 HB -0.00 -0.03 -0.41 -0.04 2.12 1.64 1b8wA10 VAL 22 HG13 -0.00 0.06 -0.18 -0.04 0.97 0.81 1b8wA10 VAL 22 HG23 -0.00 0.06 0.11 -0.04 0.95 1.08 1b8wA10 ASN 23 H -0.00 0.13 0.09 -0.55 8.53 8.20 1b8wA10 ASN 23 HA 0.00 0.28 0.83 -0.75 4.76 5.12 1b8wA10 ASN 23 HB2 -0.00 -0.01 -0.04 -0.04 2.88 2.79 1b8wA10 ASN 23 HB3 -0.00 0.01 0.11 -0.04 2.79 2.86 1b8wA10 ASN 23 HD21 0.00 -0.01 -0.10 -0.04 7.03 6.88 1b8wA10 ASN 23 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 1b8wA10 CYS 24 H -0.00 -0.07 -0.09 -0.55 8.50 7.78 1b8wA10 CYS 24 HA -0.01 0.19 0.75 -0.75 4.58 4.75 1b8wA10 CYS 24 HB2 -0.00 -0.03 0.06 -0.04 2.97 2.95 1b8wA10 CYS 24 HB3 -0.01 -0.02 0.15 -0.04 2.97 3.05 1b8wA10 ARG 25 H -0.02 0.27 0.09 -0.55 8.46 8.24 1b8wA10 ARG 25 HA -0.05 0.02 0.31 -0.75 4.34 3.87 1b8wA10 ARG 25 HB2 -0.05 -0.12 0.07 -0.04 1.90 1.75 1b8wA10 ARG 25 HB3 -0.05 0.08 0.06 -0.04 1.80 1.86 1b8wA10 ARG 25 HG2 -0.01 0.05 0.07 -0.04 1.67 1.73 1b8wA10 ARG 25 HG3 -0.02 -0.01 0.19 -0.04 1.67 1.79 1b8wA10 ARG 25 HD2 -0.02 -0.01 0.08 -0.04 3.22 3.23 1b8wA10 ARG 25 HD3 -0.02 0.02 0.04 -0.04 3.22 3.22 1b8wA10 GLU 26 H -0.17 0.08 0.21 -0.55 8.60 8.17 1b8wA10 GLU 26 HA -0.16 0.69 1.05 -0.75 4.29 5.12 1b8wA10 GLU 26 HB2 -0.12 0.03 0.06 -0.04 2.09 2.02 1b8wA10 GLU 26 HB3 -0.25 -0.06 0.11 -0.04 1.99 1.74 1b8wA10 GLU 26 HG2 -0.32 -0.04 -0.29 -0.04 2.34 1.65 1b8wA10 GLU 26 HG3 -0.13 -0.08 0.06 -0.04 2.34 2.15 1b8wA10 ILE 27 H -0.21 0.28 -0.08 -0.55 8.25 7.69 1b8wA10 ILE 27 HA -0.37 0.17 0.81 -0.75 4.18 4.03 1b8wA10 ILE 27 HB -0.11 -0.08 0.03 -0.04 1.89 1.69 1b8wA10 ILE 27 HG12 -0.07 0.04 -0.13 -0.04 1.49 1.29 1b8wA10 ILE 27 HG13 -0.13 -0.02 -0.49 -0.04 1.21 0.53 1b8wA10 ILE 27 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.80 1b8wA10 ILE 27 HD13 -0.05 0.00 -0.22 -0.04 0.88 0.58 1b8wA10 PHE 28 H -1.33 0.23 -0.07 -0.55 8.34 6.62 1b8wA10 PHE 28 HA -0.02 0.05 0.30 -0.75 4.62 4.20 1b8wA10 PHE 28 HB2 -0.01 -0.05 0.09 -0.04 3.15 3.14 1b8wA10 PHE 28 HB3 -0.01 0.04 0.04 -0.04 3.06 3.09 1b8wA10 PHE 28 HD2 -0.01 -0.04 0.04 -0.04 7.28 7.24 1b8wA10 PHE 28 HE2 -0.00 0.00 0.03 -0.04 7.38 7.37 1b8wA10 PHE 28 HZ -0.00 -0.01 0.04 -0.04 7.32 7.31 1b8wA10 LEU 29 H 0.29 0.04 -0.08 -0.55 8.37 8.07 1b8wA10 LEU 29 HA 0.07 0.00 0.29 -0.75 4.35 3.96 1b8wA10 LEU 29 HB2 0.06 -0.04 -0.04 -0.04 1.64 1.57 1b8wA10 LEU 29 HB3 0.04 0.04 -0.05 -0.04 1.64 1.63 1b8wA10 LEU 29 HG 0.12 -0.04 0.06 -0.04 1.64 1.74 1b8wA10 LEU 29 HD13 0.12 -0.00 -0.01 -0.04 0.93 0.99 1b8wA10 LEU 29 HD23 0.04 0.01 -0.00 -0.04 0.89 0.89 1b8wA10 ALA 30 H -0.00 -0.00 -0.60 -0.55 8.40 7.25 1b8wA10 ALA 30 HA -0.04 0.28 0.78 -0.75 4.34 4.61 1b8wA10 ALA 30 HB3 -0.04 -0.07 -0.23 -0.04 1.41 1.03 1b8wA10 ASP 31 H -0.10 0.70 0.43 -0.55 8.40 8.89 1b8wA10 ASP 31 HA -0.07 0.19 0.92 -0.75 4.63 4.91 1b8wA10 ASP 31 HB2 -0.15 0.01 0.07 -0.04 2.71 2.61 1b8wA10 ASP 31 HB3 -0.13 -0.16 0.15 -0.04 2.70 2.52 1b8wA10 CYS 32 H -0.11 0.17 0.12 -0.55 8.50 8.13 1b8wA10 CYS 32 HA -0.09 0.16 0.70 -0.75 4.58 4.59 1b8wA10 CYS 32 HB2 -0.06 0.55 0.19 -0.04 2.97 3.61 1b8wA10 CYS 32 HB3 -0.02 -0.81 0.29 -0.04 2.97 2.39 1b8wA10 TYR 33 H 0.04 -0.26 0.26 -0.55 8.29 7.78 1b8wA10 TYR 33 HA -0.04 0.20 0.53 -0.75 4.56 4.49 1b8wA10 TYR 33 HB2 -0.02 -0.09 -0.22 -0.04 3.06 2.69 1b8wA10 TYR 33 HB3 -0.02 0.06 0.02 -0.04 2.98 3.00 1b8wA10 TYR 33 HD2 -0.03 -0.05 0.04 -0.04 7.15 7.08 1b8wA10 TYR 33 HE2 -0.02 -0.01 0.01 -0.04 6.85 6.78 1b8wA10 ASN 34 H 0.05 -0.30 0.28 -0.55 8.53 8.00 1b8wA10 ASN 34 HA 0.03 0.29 0.72 -0.75 4.76 5.05 1b8wA10 ASN 34 HB2 0.00 -0.11 0.18 -0.04 2.88 2.92 1b8wA10 ASN 34 HB3 -0.01 0.04 0.07 -0.04 2.79 2.85 1b8wA10 ASN 34 HD21 0.02 0.05 0.02 -0.04 7.03 7.07 1b8wA10 ASN 34 HD22 0.01 0.04 0.09 -0.04 7.74 7.84 1b8wA10 ASP 35 H 0.00 -0.05 -0.03 -0.55 8.40 7.78 1b8wA10 ASP 35 HA -0.02 0.06 0.30 -0.75 4.63 4.22 1b8wA10 ASP 35 HB2 0.00 0.50 0.07 -0.04 2.71 3.24 1b8wA10 ASP 35 HB3 -0.01 0.00 0.11 -0.04 2.70 2.76 1b8wA10 GLY 36 H -0.04 -0.05 -0.60 -0.55 8.43 7.19 1b8wA10 GLY 36 HA2 -0.08 0.28 0.89 -0.51 4.01 4.59 1b8wA10 GLY 36 HA3 -0.10 0.06 0.25 -0.51 4.01 3.71 1b8wA10 GLN 37 H -0.07 -0.16 0.07 -0.55 8.47 7.76 1b8wA10 GLN 37 HA -0.14 0.13 1.10 -0.75 4.36 4.69 1b8wA10 GLN 37 HB2 -0.03 -0.30 0.06 -0.04 2.15 1.84 1b8wA10 GLN 37 HB3 -0.03 0.40 0.04 -0.04 2.02 2.39 1b8wA10 GLN 37 HG2 -0.16 0.04 -0.33 -0.04 2.40 1.92 1b8wA10 GLN 37 HG3 -0.04 -0.14 -0.10 -0.04 2.39 2.07 1b8wA10 GLN 37 HE21 0.02 -0.12 -0.02 -0.04 6.97 6.80 1b8wA10 GLN 37 HE22 0.03 0.07 0.01 -0.04 7.69 7.76 1b8wA10 LYS 38 H -0.05 0.36 0.01 -0.55 8.42 8.18 1b8wA10 LYS 38 HA -0.06 0.15 0.86 -0.75 4.32 4.52 1b8wA10 LYS 38 HB2 -0.07 0.06 0.07 -0.04 1.87 1.89 1b8wA10 LYS 38 HB3 -0.05 0.09 0.01 -0.04 1.79 1.80 1b8wA10 LYS 38 HG2 -0.03 0.07 -0.06 -0.04 1.46 1.40 1b8wA10 LYS 38 HG3 -0.05 -0.17 -0.23 -0.04 1.46 0.97 1b8wA10 LYS 38 HD2 -0.01 0.11 -0.75 -0.04 1.69 1.00 1b8wA10 LYS 38 HD3 -0.05 0.13 -0.29 -0.04 1.68 1.42 1b8wA10 LYS 38 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.87 1b8wA10 LYS 38 HE3 -0.02 0.05 0.01 -0.04 2.99 2.99 1b8wA10 CYS 39 H -0.08 0.22 0.10 -0.55 8.50 8.18 1b8wA10 CYS 39 HA -0.06 0.45 0.83 -0.75 4.58 5.05 1b8wA10 CYS 39 HB2 -0.08 0.21 -0.08 -0.04 2.97 2.98 1b8wA10 CYS 39 HB3 -0.12 -0.26 0.16 -0.04 2.97 2.71 1b8wA10 CYS 40 H -0.05 0.38 0.35 -0.55 8.50 8.63 1b8wA10 CYS 40 HA -0.08 0.75 1.00 -0.75 4.58 5.50 1b8wA10 CYS 40 HB2 -0.03 -0.09 -0.17 -0.04 2.97 2.64 1b8wA10 CYS 40 HB3 -0.03 -0.09 -0.15 -0.04 2.97 2.66 1b8wA10 ARG 41 H -0.05 0.48 0.06 -0.55 8.46 8.39 1b8wA10 ARG 41 HA -0.03 0.15 0.43 -0.75 4.34 4.13 1b8wA10 ARG 41 HB2 -0.03 -0.05 0.15 -0.04 1.90 1.92 1b8wA10 ARG 41 HB3 -0.02 0.06 0.24 -0.04 1.80 2.04 1b8wA10 ARG 41 HG2 -0.02 0.04 0.02 -0.04 1.67 1.67 1b8wA10 ARG 41 HG3 -0.04 0.01 -0.08 -0.04 1.67 1.52 1b8wA10 ARG 41 HD2 -0.04 -0.08 -0.01 -0.04 3.22 3.05 1b8wA10 ARG 41 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.16 1b8wA10 LYS 42 H -0.02 0.54 -0.73 -0.55 8.42 7.65 1b8wA10 LYS 42 HA -0.01 -0.03 0.08 -0.75 4.32 3.60 1b8wA10 LYS 42 HB2 -0.01 0.07 -0.39 -0.04 1.87 1.50 1b8wA10 LYS 42 HB3 -0.01 0.03 0.06 -0.04 1.79 1.82 1b8wA10 LYS 42 HG2 -0.00 0.09 -0.08 -0.04 1.46 1.42 1b8wA10 LYS 42 HG3 -0.00 -0.04 -0.05 -0.04 1.46 1.32 1b8wA10 LYS 42 HD2 -0.01 -0.13 -0.06 -0.04 1.69 1.44 1b8wA10 LYS 42 HD3 -0.01 0.18 -0.12 -0.04 1.68 1.69 1b8wA10 LYS 42 HE2 -0.00 -0.09 -0.20 -0.04 2.99 2.66 1b8wA10 LYS 42 HE3 -0.00 0.33 -1.21 -0.04 2.99 2.06