============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 3 1.000 9.049 8.049 -5.193 -99.200 -91.000 PHE 4 1.000 7.969 0.531 -1.557 -99.200 -91.000 TRP 10 1.040 -6.878 1.222 5.805 -99.200 -91.000 TRP6 10 1.020 -6.686 3.549 5.510 -99.200 -91.000 HIS 12 0.900 -8.963 0.287 -3.608 -99.200 -91.000 TRP 29 1.040 -3.147 -1.660 -8.976 -99.200 -91.000 TRP6 29 1.020 -1.067 -0.750 -9.616 -99.200 -91.000 TYR 31 0.840 -0.618 2.999 2.753 -99.200 -91.000 TYR 42 0.840 -13.672 -12.265 3.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA10 ILE 1 HA -0.11 -0.12 0.22 -0.75 4.18 3.41 1d6bA10 ILE 1 HB -0.25 -0.02 0.03 -0.04 1.89 1.62 1d6bA10 ILE 1 HG12 -0.10 0.00 0.02 -0.04 1.49 1.37 1d6bA10 ILE 1 HG13 -0.09 -0.02 0.03 -0.04 1.21 1.09 1d6bA10 ILE 1 HG23 -0.28 0.03 -0.13 -0.04 0.93 0.52 1d6bA10 ILE 1 HD13 -0.05 -0.01 0.03 -0.04 0.88 0.81 1d6bA10 MET 2 H -0.12 0.05 0.07 -0.55 8.47 7.92 1d6bA10 MET 2 HA -0.09 0.04 0.42 -0.75 4.52 4.14 1d6bA10 MET 2 HB2 -0.06 -0.01 -0.14 -0.04 2.15 1.90 1d6bA10 MET 2 HB3 -0.04 -0.01 0.08 -0.04 2.03 2.01 1d6bA10 MET 2 HG2 -0.06 -0.01 0.13 -0.04 2.63 2.64 1d6bA10 MET 2 HG3 -0.06 0.03 0.04 -0.04 2.56 2.53 1d6bA10 MET 2 HE3 0.01 0.01 0.00 -0.04 2.10 2.08 1d6bA10 PHE 3 H -0.04 0.02 0.21 -0.55 8.34 7.97 1d6bA10 PHE 3 HA -0.03 0.29 0.90 -0.75 4.62 5.02 1d6bA10 PHE 3 HB2 -0.21 -0.04 0.10 -0.04 3.15 2.96 1d6bA10 PHE 3 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.04 1d6bA10 PHE 3 HD2 -0.06 -0.05 0.02 -0.04 7.28 7.14 1d6bA10 PHE 3 HE2 -0.03 -0.01 -0.00 -0.04 7.38 7.30 1d6bA10 PHE 3 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 1d6bA10 PHE 4 H -0.01 -0.03 0.08 -0.55 8.34 7.84 1d6bA10 PHE 4 HA 0.04 0.13 0.41 -0.75 4.62 4.44 1d6bA10 PHE 4 HB2 0.03 -0.01 0.13 -0.04 3.15 3.26 1d6bA10 PHE 4 HB3 0.03 0.02 0.21 -0.04 3.06 3.28 1d6bA10 PHE 4 HD2 0.05 0.02 -0.04 -0.04 7.28 7.28 1d6bA10 PHE 4 HE2 0.02 0.03 -0.00 -0.04 7.38 7.38 1d6bA10 PHE 4 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1d6bA10 GLU 5 H 0.05 0.61 -1.16 -0.55 8.60 7.56 1d6bA10 GLU 5 HA -0.52 0.11 0.63 -0.75 4.29 3.75 1d6bA10 GLU 5 HB2 -0.14 0.07 0.17 -0.04 2.09 2.15 1d6bA10 GLU 5 HB3 -0.22 -0.03 -0.04 -0.04 1.99 1.65 1d6bA10 GLU 5 HG2 -0.10 -0.15 -0.45 -0.04 2.34 1.60 1d6bA10 GLU 5 HG3 -0.05 0.11 -0.25 -0.04 2.34 2.11 1d6bA10 MET 6 H -0.11 0.21 -0.54 -0.55 8.47 7.48 1d6bA10 MET 6 HA 0.09 0.12 0.27 -0.75 4.52 4.24 1d6bA10 MET 6 HB2 0.10 0.07 -0.22 -0.04 2.15 2.06 1d6bA10 MET 6 HB3 0.15 -0.08 0.05 -0.04 2.03 2.11 1d6bA10 MET 6 HG2 0.21 0.07 -0.02 -0.04 2.63 2.85 1d6bA10 MET 6 HG3 0.07 0.03 -0.07 -0.04 2.56 2.56 1d6bA10 MET 6 HE3 -0.15 0.03 0.01 -0.04 2.10 1.96 1d6bA10 GLN 7 H 0.16 -0.02 -0.09 -0.55 8.47 7.97 1d6bA10 GLN 7 HA 0.06 0.15 0.72 -0.75 4.36 4.53 1d6bA10 GLN 7 HB2 0.24 0.22 -0.10 -0.04 2.15 2.47 1d6bA10 GLN 7 HB3 0.14 0.03 -0.03 -0.04 2.02 2.12 1d6bA10 GLN 7 HG2 0.07 0.15 -0.13 -0.04 2.40 2.45 1d6bA10 GLN 7 HG3 0.15 -0.17 -0.55 -0.04 2.39 1.77 1d6bA10 GLN 7 HE21 0.19 -0.04 -0.11 -0.04 6.97 6.98 1d6bA10 GLN 7 HE22 0.14 -0.02 -0.05 -0.04 7.69 7.73 1d6bA10 ALA 8 H 0.01 0.17 0.03 -0.55 8.40 8.06 1d6bA10 ALA 8 HA -0.88 0.43 0.49 -0.75 4.34 3.62 1d6bA10 ALA 8 HB3 -2.62 -0.02 0.11 -0.04 1.41 -1.17 1d6bA10 CYS 9 H -0.62 0.35 0.21 -0.55 8.50 7.89 1d6bA10 CYS 9 HA -0.09 0.27 0.36 -0.75 4.58 4.37 1d6bA10 CYS 9 HB2 -0.09 -0.05 -0.18 -0.04 2.97 2.61 1d6bA10 CYS 9 HB3 0.03 -0.10 -0.15 -0.04 2.97 2.72 1d6bA10 TRP 10 H -1.12 -0.02 -0.28 -0.55 7.97 6.00 1d6bA10 TRP 10 HA 0.01 0.16 0.43 -0.75 4.62 4.47 1d6bA10 TRP 10 HB2 -0.01 0.06 -0.06 -0.04 3.23 3.18 1d6bA10 TRP 10 HB3 -0.01 0.06 0.04 -0.04 3.23 3.28 1d6bA10 TRP 10 HD1 -0.05 0.03 -0.02 -0.04 7.22 7.14 1d6bA10 TRP 10 HE1 -0.15 -0.03 0.02 -0.04 10.20 10.00 1d6bA10 TRP 10 HE3 -0.00 0.07 -0.02 -0.04 7.59 7.60 1d6bA10 TRP 10 HZ2 -0.10 0.03 -0.02 -0.04 7.44 7.31 1d6bA10 TRP 10 HZ3 0.02 0.05 0.01 -0.04 7.13 7.17 1d6bA10 TRP 10 HH2 0.05 0.04 0.00 -0.04 7.19 7.24 1d6bA10 SER 11 H -0.28 0.01 -0.16 -0.55 8.46 7.49 1d6bA10 SER 11 HA 0.06 0.00 0.29 -0.75 4.49 4.09 1d6bA10 SER 11 HB2 -0.33 -0.13 0.05 -0.04 3.95 3.50 1d6bA10 SER 11 HB3 -0.32 0.16 -0.15 -0.04 3.93 3.59 1d6bA10 HIS 12 H 0.01 0.04 -1.45 -0.55 8.41 6.47 1d6bA10 HIS 12 HA 0.03 0.12 0.84 -0.75 4.63 4.87 1d6bA10 HIS 12 HB2 -0.02 0.09 0.01 -0.04 3.26 3.31 1d6bA10 HIS 12 HB3 0.03 -0.01 0.14 -0.04 3.20 3.31 1d6bA10 HIS 12 HD2 -0.02 0.13 -0.05 -0.04 6.97 6.98 1d6bA10 HIS 12 HE1 0.01 -0.08 -0.03 -0.04 7.75 7.61 1d6bA10 SER 13 H 0.09 0.37 -0.10 -0.55 8.46 8.28 1d6bA10 SER 13 HA 0.12 -0.07 0.43 -0.75 4.49 4.22 1d6bA10 SER 13 HB2 0.09 -0.04 0.21 -0.04 3.95 4.17 1d6bA10 SER 13 HB3 0.08 -0.07 0.10 -0.04 3.93 4.01 1d6bA10 GLY 14 H 0.12 0.11 -0.07 -0.55 8.43 8.04 1d6bA10 GLY 14 HA2 0.09 0.64 1.15 -0.51 4.01 5.38 1d6bA10 GLY 14 HA3 0.07 0.00 0.40 -0.51 4.01 3.97 1d6bA10 VAL 15 H 0.02 0.65 0.19 -0.55 8.24 8.55 1d6bA10 VAL 15 HA 0.02 0.15 0.75 -0.75 4.13 4.30 1d6bA10 VAL 15 HB -0.06 -0.13 -0.13 -0.04 2.12 1.76 1d6bA10 VAL 15 HG13 -0.08 -0.05 0.06 -0.04 0.97 0.85 1d6bA10 VAL 15 HG23 -0.11 0.20 -0.35 -0.04 0.95 0.64 1d6bA10 CYS 16 H -0.01 0.21 0.11 -0.55 8.50 8.26 1d6bA10 CYS 16 HA -0.01 0.68 1.07 -0.75 4.58 5.56 1d6bA10 CYS 16 HB2 0.02 -0.06 0.05 -0.04 2.97 2.94 1d6bA10 CYS 16 HB3 0.00 -0.09 -0.09 -0.04 2.97 2.75 1d6bA10 ARG 17 H -0.02 0.45 0.18 -0.55 8.46 8.51 1d6bA10 ARG 17 HA -0.02 0.17 0.98 -0.75 4.34 4.71 1d6bA10 ARG 17 HB2 -0.02 0.02 -0.12 -0.04 1.90 1.74 1d6bA10 ARG 17 HB3 -0.03 0.03 0.05 -0.04 1.80 1.80 1d6bA10 ARG 17 HG2 -0.03 -0.18 -0.24 -0.04 1.67 1.17 1d6bA10 ARG 17 HG3 -0.03 -0.00 -0.17 -0.04 1.67 1.43 1d6bA10 ARG 17 HD2 -0.05 0.30 0.10 -0.04 3.22 3.53 1d6bA10 ARG 17 HD3 -0.04 -0.08 -0.02 -0.04 3.22 3.04 1d6bA10 ASP 18 H -0.01 0.16 0.13 -0.55 8.40 8.13 1d6bA10 ASP 18 HA -0.01 0.03 0.38 -0.75 4.63 4.28 1d6bA10 ASP 18 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 1d6bA10 ASP 18 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 1d6bA10 LYS 19 H -0.01 0.59 0.48 -0.55 8.42 8.93 1d6bA10 LYS 19 HA -0.02 0.01 0.37 -0.75 4.32 3.93 1d6bA10 LYS 19 HB2 -0.01 0.11 0.24 -0.04 1.87 2.17 1d6bA10 LYS 19 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.74 1d6bA10 LYS 19 HG2 -0.02 -0.16 -0.53 -0.04 1.46 0.71 1d6bA10 LYS 19 HG3 -0.02 -0.08 -0.23 -0.04 1.46 1.09 1d6bA10 LYS 19 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 1d6bA10 LYS 19 HD3 -0.04 0.01 -0.13 -0.04 1.68 1.47 1d6bA10 LYS 19 HE2 -0.02 0.00 0.02 -0.04 2.99 2.94 1d6bA10 LYS 19 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1d6bA10 SER 20 H -0.01 -0.18 -1.29 -0.55 8.46 6.43 1d6bA10 SER 20 HA -0.01 0.21 0.74 -0.75 4.49 4.68 1d6bA10 SER 20 HB2 -0.01 -0.08 -0.02 -0.04 3.95 3.80 1d6bA10 SER 20 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 1d6bA10 GLU 21 H -0.02 0.59 -0.21 -0.55 8.60 8.42 1d6bA10 GLU 21 HA -0.01 0.06 0.65 -0.75 4.29 4.24 1d6bA10 GLU 21 HB2 -0.02 0.28 -0.18 -0.04 2.09 2.12 1d6bA10 GLU 21 HB3 -0.02 -0.05 -0.27 -0.04 1.99 1.61 1d6bA10 GLU 21 HG2 -0.01 0.02 0.07 -0.04 2.34 2.37 1d6bA10 GLU 21 HG3 -0.02 -0.09 -0.02 -0.04 2.34 2.18 1d6bA10 ARG 22 H -0.01 0.08 0.14 -0.55 8.46 8.12 1d6bA10 ARG 22 HA -0.01 0.26 0.77 -0.75 4.34 4.60 1d6bA10 ARG 22 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.91 1d6bA10 ARG 22 HB3 -0.00 0.01 0.01 -0.04 1.80 1.77 1d6bA10 ARG 22 HG2 -0.01 0.09 -0.09 -0.04 1.67 1.63 1d6bA10 ARG 22 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.60 1d6bA10 ARG 22 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 1d6bA10 ARG 22 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1d6bA10 ASN 23 H -0.01 -0.01 -0.07 -0.55 8.53 7.89 1d6bA10 ASN 23 HA -0.00 0.24 0.83 -0.75 4.76 5.07 1d6bA10 ASN 23 HB2 -0.00 0.02 0.00 -0.04 2.88 2.86 1d6bA10 ASN 23 HB3 -0.02 -0.02 0.18 -0.04 2.79 2.89 1d6bA10 ASN 23 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1d6bA10 ASN 23 HD22 0.04 0.02 -0.00 -0.04 7.74 7.75 1d6bA10 CYS 24 H -0.01 0.37 -0.42 -0.55 8.50 7.89 1d6bA10 CYS 24 HA -0.02 0.07 0.63 -0.75 4.58 4.51 1d6bA10 CYS 24 HB2 -0.02 -0.04 -0.43 -0.04 2.97 2.44 1d6bA10 CYS 24 HB3 -0.02 0.07 -0.08 -0.04 2.97 2.90 1d6bA10 LYS 25 H 0.01 0.07 -0.04 -0.55 8.42 7.90 1d6bA10 LYS 25 HA -0.00 0.17 0.39 -0.75 4.32 4.13 1d6bA10 LYS 25 HB2 0.03 -0.37 0.25 -0.04 1.87 1.75 1d6bA10 LYS 25 HB3 0.01 0.18 0.02 -0.04 1.79 1.97 1d6bA10 LYS 25 HG2 0.04 0.05 0.04 -0.04 1.46 1.55 1d6bA10 LYS 25 HG3 0.02 0.10 0.04 -0.04 1.46 1.58 1d6bA10 LYS 25 HD2 0.02 0.02 -0.07 -0.04 1.69 1.62 1d6bA10 LYS 25 HD3 0.05 -0.15 0.02 -0.04 1.68 1.55 1d6bA10 LYS 25 HE2 0.07 0.03 -0.04 -0.04 2.99 3.00 1d6bA10 LYS 25 HE3 0.12 -0.02 -0.01 -0.04 2.99 3.04 1d6bA10 PRO 26 HA -0.06 0.04 0.31 -0.51 4.44 4.22 1d6bA10 PRO 26 HB2 -0.05 -0.01 0.23 -0.04 2.28 2.40 1d6bA10 PRO 26 HB3 -0.07 0.01 0.11 -0.04 2.02 2.03 1d6bA10 PRO 26 HG2 -0.03 0.00 0.12 -0.04 2.03 2.08 1d6bA10 PRO 26 HG3 -0.04 0.07 0.13 -0.04 2.03 2.15 1d6bA10 PRO 26 HD2 -0.02 0.01 0.22 -0.04 3.68 3.85 1d6bA10 PRO 26 HD3 -0.02 0.32 0.29 -0.04 3.65 4.19 1d6bA10 MET 27 H -0.06 0.37 0.31 -0.55 8.47 8.54 1d6bA10 MET 27 HA -0.06 0.06 0.91 -0.75 4.52 4.68 1d6bA10 MET 27 HB2 -0.01 -0.18 -0.15 -0.04 2.15 1.77 1d6bA10 MET 27 HB3 -0.03 0.22 0.02 -0.04 2.03 2.20 1d6bA10 MET 27 HG2 0.00 0.02 -0.10 -0.04 2.63 2.50 1d6bA10 MET 27 HG3 -0.04 0.07 -0.06 -0.04 2.56 2.49 1d6bA10 MET 27 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 1d6bA10 ALA 28 H -0.17 0.15 -0.09 -0.55 8.40 7.74 1d6bA10 ALA 28 HA -0.30 0.03 0.29 -0.75 4.34 3.60 1d6bA10 ALA 28 HB3 -0.83 0.01 0.10 -0.04 1.41 0.64 1d6bA10 TRP 29 H -0.81 0.03 0.11 -0.55 7.97 6.76 1d6bA10 TRP 29 HA -0.03 -0.09 0.36 -0.75 4.62 4.11 1d6bA10 TRP 29 HB2 -0.16 0.16 -0.00 -0.04 3.23 3.19 1d6bA10 TRP 29 HB3 -0.06 -0.01 0.07 -0.04 3.23 3.19 1d6bA10 TRP 29 HD1 -0.08 0.07 -0.14 -0.04 7.22 7.03 1d6bA10 TRP 29 HE1 -0.03 0.01 -0.02 -0.04 10.20 10.11 1d6bA10 TRP 29 HE3 -0.01 -0.00 0.05 -0.04 7.59 7.58 1d6bA10 TRP 29 HZ2 -0.01 0.00 0.00 -0.04 7.44 7.39 1d6bA10 TRP 29 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1d6bA10 TRP 29 HH2 -0.00 0.00 0.01 -0.04 7.19 7.15 1d6bA10 THR 30 H 0.08 0.02 -0.01 -0.55 8.28 7.82 1d6bA10 THR 30 HA 0.14 -0.21 0.48 -0.75 4.39 4.04 1d6bA10 THR 30 HB 0.10 0.15 0.38 -0.04 4.32 4.91 1d6bA10 THR 30 HG23 -0.04 -0.03 -0.38 -0.04 1.22 0.73 1d6bA10 TYR 31 H 0.20 0.22 -0.63 -0.55 8.29 7.53 1d6bA10 TYR 31 HA -0.05 0.22 0.81 -0.75 4.56 4.78 1d6bA10 TYR 31 HB2 -0.00 0.09 0.06 -0.04 3.06 3.16 1d6bA10 TYR 31 HB3 -0.01 -0.15 -0.21 -0.04 2.98 2.58 1d6bA10 TYR 31 HD2 -0.04 -0.06 -0.23 -0.04 7.15 6.78 1d6bA10 TYR 31 HE2 -0.05 -0.07 -0.06 -0.04 6.85 6.63 1d6bA10 CYS 32 H -0.03 0.21 0.03 -0.55 8.50 8.17 1d6bA10 CYS 32 HA -0.19 0.09 0.85 -0.75 4.58 4.58 1d6bA10 CYS 32 HB2 -0.03 0.13 -0.10 -0.04 2.97 2.93 1d6bA10 CYS 32 HB3 -0.01 -0.09 0.07 -0.04 2.97 2.90 1d6bA10 GLU 33 H 0.03 0.08 0.13 -0.55 8.60 8.30 1d6bA10 GLU 33 HA 0.04 0.23 0.72 -0.75 4.29 4.53 1d6bA10 GLU 33 HB2 0.05 -0.04 0.12 -0.04 2.09 2.18 1d6bA10 GLU 33 HB3 0.03 0.02 -0.05 -0.04 1.99 1.96 1d6bA10 GLU 33 HG2 0.03 0.02 0.01 -0.04 2.34 2.37 1d6bA10 GLU 33 HG3 0.08 0.06 0.03 -0.04 2.34 2.47 1d6bA10 ASN 34 H 0.02 -0.01 0.06 -0.55 8.53 8.06 1d6bA10 ASN 34 HA 0.03 0.20 0.75 -0.75 4.76 4.99 1d6bA10 ASN 34 HB2 0.02 0.04 0.10 -0.04 2.88 2.99 1d6bA10 ASN 34 HB3 0.01 -0.15 0.08 -0.04 2.79 2.69 1d6bA10 ASN 34 HD21 0.01 0.01 -0.02 -0.04 7.03 6.98 1d6bA10 ASN 34 HD22 0.01 0.06 -0.02 -0.04 7.74 7.75 1d6bA10 ARG 35 H 0.04 0.25 0.14 -0.55 8.46 8.35 1d6bA10 ARG 35 HA 0.05 0.16 0.43 -0.75 4.34 4.23 1d6bA10 ARG 35 HB2 0.06 0.00 0.15 -0.04 1.90 2.07 1d6bA10 ARG 35 HB3 0.05 0.03 0.14 -0.04 1.80 1.97 1d6bA10 ARG 35 HG2 0.12 0.03 -0.00 -0.04 1.67 1.77 1d6bA10 ARG 35 HG3 0.11 0.01 0.05 -0.04 1.67 1.79 1d6bA10 ARG 35 HD2 0.16 -0.01 0.05 -0.04 3.22 3.38 1d6bA10 ARG 35 HD3 0.06 0.01 0.15 -0.04 3.22 3.40 1d6bA10 ASN 36 H 0.02 -0.13 -1.05 -0.55 8.53 6.82 1d6bA10 ASN 36 HA 0.00 0.27 0.80 -0.75 4.76 5.08 1d6bA10 ASN 36 HB2 0.01 0.01 -0.17 -0.04 2.88 2.69 1d6bA10 ASN 36 HB3 0.01 -0.05 -0.07 -0.04 2.79 2.64 1d6bA10 ASN 36 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 1d6bA10 ASN 36 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1d6bA10 GLN 37 H 0.00 0.26 -0.06 -0.55 8.47 8.14 1d6bA10 GLN 37 HA -0.01 0.01 0.79 -0.75 4.36 4.39 1d6bA10 GLN 37 HB2 0.00 -0.13 -0.00 -0.04 2.15 1.98 1d6bA10 GLN 37 HB3 -0.00 0.05 -0.13 -0.04 2.02 1.89 1d6bA10 GLN 37 HG2 -0.01 0.04 -0.63 -0.04 2.40 1.77 1d6bA10 GLN 37 HG3 -0.01 -0.10 -0.40 -0.04 2.39 1.84 1d6bA10 GLN 37 HE21 -0.01 -0.19 -0.03 -0.04 6.97 6.70 1d6bA10 GLN 37 HE22 -0.01 0.04 -0.01 -0.04 7.69 7.68 1d6bA10 LYS 38 H -0.02 0.54 0.08 -0.55 8.42 8.47 1d6bA10 LYS 38 HA -0.04 0.20 0.81 -0.75 4.32 4.54 1d6bA10 LYS 38 HB2 -0.03 -0.04 -0.13 -0.04 1.87 1.62 1d6bA10 LYS 38 HB3 -0.04 0.04 0.00 -0.04 1.79 1.75 1d6bA10 LYS 38 HG2 -0.04 0.08 -0.02 -0.04 1.46 1.45 1d6bA10 LYS 38 HG3 -0.03 -0.19 -0.15 -0.04 1.46 1.05 1d6bA10 LYS 38 HD2 -0.02 -0.10 -0.23 -0.04 1.69 1.29 1d6bA10 LYS 38 HD3 -0.02 0.00 -0.10 -0.04 1.68 1.51 1d6bA10 LYS 38 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1d6bA10 LYS 38 HE3 -0.02 0.22 -0.05 -0.04 2.99 3.10 1d6bA10 CYS 39 H -0.05 0.20 0.06 -0.55 8.50 8.17 1d6bA10 CYS 39 HA -0.02 0.48 1.20 -0.75 4.58 5.48 1d6bA10 CYS 39 HB2 -0.03 -0.19 -0.13 -0.04 2.97 2.58 1d6bA10 CYS 39 HB3 -0.04 0.09 0.10 -0.04 2.97 3.08 1d6bA10 CYS 40 H -0.02 0.23 -0.01 -0.55 8.50 8.15 1d6bA10 CYS 40 HA -0.02 0.63 0.67 -0.75 4.58 5.11 1d6bA10 CYS 40 HB2 0.00 -0.15 -0.04 -0.04 2.97 2.73 1d6bA10 CYS 40 HB3 -0.01 -0.30 -0.43 -0.04 2.97 2.18 1d6bA10 GLU 41 H 0.02 0.17 0.18 -0.55 8.60 8.42 1d6bA10 GLU 41 HA 0.05 0.20 0.40 -0.75 4.29 4.18 1d6bA10 GLU 41 HB2 0.05 -0.08 0.17 -0.04 2.09 2.19 1d6bA10 GLU 41 HB3 0.10 -0.05 0.07 -0.04 1.99 2.07 1d6bA10 GLU 41 HG2 0.04 0.09 0.05 -0.04 2.34 2.48 1d6bA10 GLU 41 HG3 0.03 -0.04 0.01 -0.04 2.34 2.31 1d6bA10 TYR 42 H 0.14 -0.05 -0.11 -0.55 8.29 7.72 1d6bA10 TYR 42 HA 0.02 0.34 0.52 -0.75 4.56 4.69 1d6bA10 TYR 42 HB2 0.02 0.18 -0.05 -0.04 3.06 3.17 1d6bA10 TYR 42 HB3 0.01 -0.07 -0.06 -0.04 2.98 2.83 1d6bA10 TYR 42 HD2 0.01 0.02 -0.01 -0.04 7.15 7.14 1d6bA10 TYR 42 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80