============================================================================= 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 3.140 12.866 -3.086 -99.200 -91.000 PHE 4 1.000 6.808 2.544 -3.145 -99.200 -91.000 TRP 10 1.040 -6.327 1.985 5.313 -99.200 -91.000 TRP6 10 1.020 -6.052 4.278 4.861 -99.200 -91.000 HIS 12 0.900 -8.086 -2.787 -0.737 -99.200 -91.000 TRP 29 1.040 -3.833 -1.826 -9.028 -99.200 -91.000 TRP6 29 1.020 -1.676 -1.556 -9.942 -99.200 -91.000 TYR 31 0.840 -1.269 2.339 2.771 -99.200 -91.000 TYR 42 0.840 -13.504 -12.636 4.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA3 ILE 1 HA -0.06 -0.03 0.13 -0.75 4.18 3.47 1d6bA3 ILE 1 HB -0.02 -0.01 0.18 -0.04 1.89 1.99 1d6bA3 ILE 1 HG12 -0.03 -0.00 0.02 -0.04 1.49 1.44 1d6bA3 ILE 1 HG13 -0.03 -0.00 -0.05 -0.04 1.21 1.09 1d6bA3 ILE 1 HG23 -0.02 -0.00 0.04 -0.04 0.93 0.91 1d6bA3 ILE 1 HD13 -0.02 -0.00 0.02 -0.04 0.88 0.84 1d6bA3 MET 2 H -0.11 0.32 0.14 -0.55 8.47 8.26 1d6bA3 MET 2 HA 0.01 0.06 0.48 -0.75 4.52 4.31 1d6bA3 MET 2 HB2 -0.03 0.00 -0.14 -0.04 2.15 1.94 1d6bA3 MET 2 HB3 0.01 -0.08 -0.04 -0.04 2.03 1.88 1d6bA3 MET 2 HG2 -0.01 0.16 0.33 -0.04 2.63 3.07 1d6bA3 MET 2 HG3 -0.04 0.01 -0.19 -0.04 2.56 2.30 1d6bA3 MET 2 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.03 1d6bA3 PHE 3 H 0.19 0.18 0.04 -0.55 8.34 8.20 1d6bA3 PHE 3 HA 0.04 0.22 0.80 -0.75 4.62 4.93 1d6bA3 PHE 3 HB2 0.03 -0.01 0.15 -0.04 3.15 3.28 1d6bA3 PHE 3 HB3 0.03 0.02 0.22 -0.04 3.06 3.29 1d6bA3 PHE 3 HD2 0.01 -0.00 -0.03 -0.04 7.28 7.21 1d6bA3 PHE 3 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 1d6bA3 PHE 3 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 1d6bA3 PHE 4 H 0.17 0.33 -0.32 -0.55 8.34 7.97 1d6bA3 PHE 4 HA 0.04 0.11 0.66 -0.75 4.62 4.67 1d6bA3 PHE 4 HB2 0.00 -0.01 -0.01 -0.04 3.15 3.09 1d6bA3 PHE 4 HB3 -0.02 0.03 0.17 -0.04 3.06 3.19 1d6bA3 PHE 4 HD2 0.01 0.03 -0.01 -0.04 7.28 7.27 1d6bA3 PHE 4 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 1d6bA3 PHE 4 HZ 0.02 0.01 -0.02 -0.04 7.32 7.28 1d6bA3 GLU 5 H 0.01 0.35 -0.01 -0.55 8.60 8.40 1d6bA3 GLU 5 HA -0.37 0.03 0.60 -0.75 4.29 3.80 1d6bA3 GLU 5 HB2 0.01 -0.05 -0.33 -0.04 2.09 1.68 1d6bA3 GLU 5 HB3 -0.08 0.07 0.08 -0.04 1.99 2.03 1d6bA3 GLU 5 HG2 -0.13 0.01 -0.06 -0.04 2.34 2.12 1d6bA3 GLU 5 HG3 -0.27 -0.05 -0.05 -0.04 2.34 1.93 1d6bA3 MET 6 H -0.30 0.10 -0.07 -0.55 8.47 7.65 1d6bA3 MET 6 HA -0.00 0.10 0.26 -0.75 4.52 4.13 1d6bA3 MET 6 HB2 -0.05 0.06 -0.14 -0.04 2.15 1.99 1d6bA3 MET 6 HB3 0.04 -0.56 0.03 -0.04 2.03 1.50 1d6bA3 MET 6 HG2 0.10 0.03 0.07 -0.04 2.63 2.80 1d6bA3 MET 6 HG3 -0.10 0.05 0.00 -0.04 2.56 2.47 1d6bA3 MET 6 HE3 -0.15 -0.05 0.07 -0.04 2.10 1.93 1d6bA3 GLN 7 H 0.05 0.02 -0.09 -0.55 8.47 7.90 1d6bA3 GLN 7 HA -0.03 0.23 0.87 -0.75 4.36 4.68 1d6bA3 GLN 7 HB2 0.03 -0.00 -0.74 -0.04 2.15 1.40 1d6bA3 GLN 7 HB3 -0.10 0.08 0.04 -0.04 2.02 2.00 1d6bA3 GLN 7 HG2 -0.01 0.01 -0.09 -0.04 2.40 2.27 1d6bA3 GLN 7 HG3 0.01 0.04 -0.07 -0.04 2.39 2.33 1d6bA3 GLN 7 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.87 1d6bA3 GLN 7 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.60 1d6bA3 ALA 8 H -0.13 0.28 -0.02 -0.55 8.40 7.98 1d6bA3 ALA 8 HA -1.84 0.03 0.30 -0.75 4.34 2.07 1d6bA3 ALA 8 HB3 -2.70 -0.02 0.14 -0.04 1.41 -1.21 1d6bA3 CYS 9 H -0.79 0.44 0.31 -0.55 8.50 7.91 1d6bA3 CYS 9 HA 0.47 0.17 0.36 -0.75 4.58 4.83 1d6bA3 CYS 9 HB2 -0.11 0.62 0.30 -0.04 2.97 3.74 1d6bA3 CYS 9 HB3 0.02 -0.16 -0.03 -0.04 2.97 2.76 1d6bA3 TRP 10 H -1.19 -0.15 -1.13 -0.55 7.97 4.94 1d6bA3 TRP 10 HA -0.13 0.08 0.63 -0.75 4.62 4.44 1d6bA3 TRP 10 HB2 -0.03 0.06 -0.06 -0.04 3.23 3.16 1d6bA3 TRP 10 HB3 -0.06 0.03 0.04 -0.04 3.23 3.20 1d6bA3 TRP 10 HD1 -0.13 0.01 -0.12 -0.04 7.22 6.94 1d6bA3 TRP 10 HE1 -0.27 0.02 -0.14 -0.04 10.20 9.77 1d6bA3 TRP 10 HE3 0.02 0.07 -0.03 -0.04 7.59 7.61 1d6bA3 TRP 10 HZ2 0.26 0.03 -0.04 -0.04 7.44 7.65 1d6bA3 TRP 10 HZ3 0.07 0.04 0.01 -0.04 7.13 7.21 1d6bA3 TRP 10 HH2 0.16 0.04 -0.00 -0.04 7.19 7.34 1d6bA3 SER 11 H -0.42 0.19 0.13 -0.55 8.46 7.81 1d6bA3 SER 11 HA 0.12 0.00 0.33 -0.75 4.49 4.19 1d6bA3 SER 11 HB2 -0.33 -0.07 0.10 -0.04 3.95 3.62 1d6bA3 SER 11 HB3 -0.04 0.06 -0.12 -0.04 3.93 3.79 1d6bA3 HIS 12 H 0.02 0.12 -1.04 -0.55 8.41 6.97 1d6bA3 HIS 12 HA 0.00 0.14 0.84 -0.75 4.63 4.86 1d6bA3 HIS 12 HB2 0.01 -0.02 0.03 -0.04 3.26 3.24 1d6bA3 HIS 12 HB3 -0.03 -0.05 -0.16 -0.04 3.20 2.92 1d6bA3 HIS 12 HD2 -0.19 -0.04 -0.38 -0.04 6.97 6.32 1d6bA3 HIS 12 HE1 -0.02 0.01 -0.14 -0.04 7.75 7.56 1d6bA3 SER 13 H -0.19 0.31 -0.09 -0.55 8.46 7.94 1d6bA3 SER 13 HA -0.11 -0.10 0.51 -0.75 4.49 4.03 1d6bA3 SER 13 HB2 -0.03 -0.09 0.07 -0.04 3.95 3.87 1d6bA3 SER 13 HB3 -0.04 0.09 -0.35 -0.04 3.93 3.58 1d6bA3 GLY 14 H -0.38 0.16 0.15 -0.55 8.43 7.82 1d6bA3 GLY 14 HA2 -0.07 0.42 1.03 -0.51 4.01 4.88 1d6bA3 GLY 14 HA3 -0.17 -0.01 0.40 -0.51 4.01 3.71 1d6bA3 VAL 15 H 0.05 0.56 0.25 -0.55 8.24 8.56 1d6bA3 VAL 15 HA 0.03 0.09 0.82 -0.75 4.13 4.32 1d6bA3 VAL 15 HB 0.01 -0.04 -0.16 -0.04 2.12 1.89 1d6bA3 VAL 15 HG13 0.01 -0.05 0.01 -0.04 0.97 0.90 1d6bA3 VAL 15 HG23 0.10 -0.02 -0.59 -0.04 0.95 0.40 1d6bA3 CYS 16 H 0.02 0.18 0.11 -0.55 8.50 8.26 1d6bA3 CYS 16 HA 0.02 0.60 1.14 -0.75 4.58 5.58 1d6bA3 CYS 16 HB2 0.03 -0.01 0.17 -0.04 2.97 3.12 1d6bA3 CYS 16 HB3 0.03 -0.05 0.03 -0.04 2.97 2.94 1d6bA3 ARG 17 H 0.00 0.47 0.17 -0.55 8.46 8.55 1d6bA3 ARG 17 HA -0.01 0.20 0.91 -0.75 4.34 4.69 1d6bA3 ARG 17 HB2 -0.02 0.05 0.01 -0.04 1.90 1.91 1d6bA3 ARG 17 HB3 -0.02 0.01 0.07 -0.04 1.80 1.81 1d6bA3 ARG 17 HG2 -0.01 0.03 -0.07 -0.04 1.67 1.57 1d6bA3 ARG 17 HG3 -0.03 0.06 -0.12 -0.04 1.67 1.54 1d6bA3 ARG 17 HD2 -0.02 -0.13 -0.38 -0.04 3.22 2.64 1d6bA3 ARG 17 HD3 -0.05 0.19 -0.10 -0.04 3.22 3.22 1d6bA3 ASP 18 H -0.01 0.13 0.14 -0.55 8.40 8.11 1d6bA3 ASP 18 HA 0.00 0.12 0.51 -0.75 4.63 4.51 1d6bA3 ASP 18 HB2 -0.01 0.03 0.14 -0.04 2.71 2.83 1d6bA3 ASP 18 HB3 -0.00 -0.10 -0.07 -0.04 2.70 2.49 1d6bA3 LYS 19 H 0.00 0.30 0.29 -0.55 8.42 8.45 1d6bA3 LYS 19 HA -0.00 0.06 0.36 -0.75 4.32 3.98 1d6bA3 LYS 19 HB2 0.00 0.00 0.06 -0.04 1.87 1.89 1d6bA3 LYS 19 HB3 0.01 0.41 0.23 -0.04 1.79 2.40 1d6bA3 LYS 19 HG2 0.00 -0.30 0.09 -0.04 1.46 1.21 1d6bA3 LYS 19 HG3 0.00 0.02 -0.09 -0.04 1.46 1.35 1d6bA3 LYS 19 HD2 0.01 0.09 0.12 -0.04 1.69 1.87 1d6bA3 LYS 19 HD3 0.01 -0.06 0.10 -0.04 1.68 1.68 1d6bA3 LYS 19 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1d6bA3 LYS 19 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1d6bA3 SER 20 H -0.00 -0.00 -0.41 -0.55 8.46 7.50 1d6bA3 SER 20 HA -0.01 0.23 0.60 -0.75 4.49 4.56 1d6bA3 SER 20 HB2 -0.00 -0.04 0.03 -0.04 3.95 3.89 1d6bA3 SER 20 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.89 1d6bA3 GLU 21 H -0.01 0.67 -0.61 -0.55 8.60 8.11 1d6bA3 GLU 21 HA -0.01 -0.04 0.42 -0.75 4.29 3.90 1d6bA3 GLU 21 HB2 -0.02 -0.18 0.08 -0.04 2.09 1.92 1d6bA3 GLU 21 HB3 -0.01 0.38 0.05 -0.04 1.99 2.36 1d6bA3 GLU 21 HG2 -0.02 0.07 -0.48 -0.04 2.34 1.86 1d6bA3 GLU 21 HG3 -0.02 -0.51 -0.74 -0.04 2.34 1.03 1d6bA3 ARG 22 H -0.02 0.17 0.22 -0.55 8.46 8.28 1d6bA3 ARG 22 HA -0.01 0.14 0.40 -0.75 4.34 4.11 1d6bA3 ARG 22 HB2 -0.01 -0.02 0.16 -0.04 1.90 1.98 1d6bA3 ARG 22 HB3 -0.01 0.00 0.06 -0.04 1.80 1.80 1d6bA3 ARG 22 HG2 -0.01 0.05 0.04 -0.04 1.67 1.71 1d6bA3 ARG 22 HG3 -0.01 0.00 0.06 -0.04 1.67 1.68 1d6bA3 ARG 22 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 1d6bA3 ARG 22 HD3 -0.01 -0.00 0.09 -0.04 3.22 3.26 1d6bA3 ASN 23 H -0.03 -0.05 -0.87 -0.55 8.53 7.04 1d6bA3 ASN 23 HA -0.03 0.23 0.76 -0.75 4.76 4.97 1d6bA3 ASN 23 HB2 -0.04 -0.05 -0.13 -0.04 2.88 2.63 1d6bA3 ASN 23 HB3 -0.06 -0.01 0.14 -0.04 2.79 2.82 1d6bA3 ASN 23 HD21 -0.03 0.10 -0.04 -0.04 7.03 7.02 1d6bA3 ASN 23 HD22 -0.03 -0.01 -0.00 -0.04 7.74 7.65 1d6bA3 CYS 24 H -0.02 0.32 -0.31 -0.55 8.50 7.94 1d6bA3 CYS 24 HA -0.02 0.18 0.83 -0.75 4.58 4.81 1d6bA3 CYS 24 HB2 -0.02 -0.06 -0.17 -0.04 2.97 2.68 1d6bA3 CYS 24 HB3 -0.02 0.08 0.05 -0.04 2.97 3.04 1d6bA3 LYS 25 H -0.01 0.19 -0.05 -0.55 8.42 7.99 1d6bA3 LYS 25 HA -0.01 0.16 0.40 -0.75 4.32 4.11 1d6bA3 LYS 25 HB2 0.02 -0.17 0.22 -0.04 1.87 1.91 1d6bA3 LYS 25 HB3 0.01 0.12 0.02 -0.04 1.79 1.90 1d6bA3 LYS 25 HG2 0.01 0.08 0.02 -0.04 1.46 1.53 1d6bA3 LYS 25 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 1d6bA3 LYS 25 HD2 0.05 -0.15 0.06 -0.04 1.69 1.60 1d6bA3 LYS 25 HD3 0.05 0.05 0.03 -0.04 1.68 1.77 1d6bA3 LYS 25 HE2 0.06 -0.01 -0.00 -0.04 2.99 2.99 1d6bA3 LYS 25 HE3 0.04 0.04 -0.00 -0.04 2.99 3.02 1d6bA3 PRO 26 HA -0.06 0.04 0.29 -0.51 4.44 4.20 1d6bA3 PRO 26 HB2 -0.08 -0.03 0.21 -0.04 2.28 2.35 1d6bA3 PRO 26 HB3 -0.08 0.01 0.08 -0.04 2.02 1.99 1d6bA3 PRO 26 HG2 -0.04 -0.01 0.11 -0.04 2.03 2.06 1d6bA3 PRO 26 HG3 -0.04 0.08 0.12 -0.04 2.03 2.15 1d6bA3 PRO 26 HD2 -0.02 0.02 0.21 -0.04 3.68 3.84 1d6bA3 PRO 26 HD3 -0.02 0.37 0.34 -0.04 3.65 4.29 1d6bA3 MET 27 H -0.06 0.39 0.32 -0.55 8.47 8.57 1d6bA3 MET 27 HA -0.09 0.05 0.82 -0.75 4.52 4.54 1d6bA3 MET 27 HB2 0.01 0.21 0.06 -0.04 2.15 2.39 1d6bA3 MET 27 HB3 -0.14 0.01 0.04 -0.04 2.03 1.91 1d6bA3 MET 27 HG2 0.08 -0.16 -0.40 -0.04 2.63 2.11 1d6bA3 MET 27 HG3 0.20 0.07 -0.20 -0.04 2.56 2.59 1d6bA3 MET 27 HE3 0.04 -0.05 -0.03 -0.04 2.10 2.02 1d6bA3 ALA 28 H -0.28 0.19 -0.03 -0.55 8.40 7.73 1d6bA3 ALA 28 HA -0.48 0.00 0.28 -0.75 4.34 3.39 1d6bA3 ALA 28 HB3 -1.27 -0.01 0.08 -0.04 1.41 0.17 1d6bA3 TRP 29 H -0.85 0.04 0.13 -0.55 7.97 6.75 1d6bA3 TRP 29 HA -0.08 -0.09 0.38 -0.75 4.62 4.07 1d6bA3 TRP 29 HB2 -0.11 0.15 0.10 -0.04 3.23 3.32 1d6bA3 TRP 29 HB3 -0.07 -0.01 0.07 -0.04 3.23 3.17 1d6bA3 TRP 29 HD1 -0.06 0.08 -0.15 -0.04 7.22 7.05 1d6bA3 TRP 29 HE1 -0.03 0.02 -0.04 -0.04 10.20 10.11 1d6bA3 TRP 29 HE3 -0.04 -0.01 0.08 -0.04 7.59 7.57 1d6bA3 TRP 29 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.40 1d6bA3 TRP 29 HZ3 -0.00 0.00 0.02 -0.04 7.13 7.11 1d6bA3 TRP 29 HH2 -0.00 0.01 0.01 -0.04 7.19 7.16 1d6bA3 THR 30 H -0.02 0.09 0.05 -0.55 8.28 7.85 1d6bA3 THR 30 HA -0.04 -0.29 0.57 -0.75 4.39 3.88 1d6bA3 THR 30 HB -0.45 0.08 0.36 -0.04 4.32 4.27 1d6bA3 THR 30 HG23 -0.40 -0.14 -0.53 -0.04 1.22 0.11 1d6bA3 TYR 31 H -0.07 0.16 -0.25 -0.55 8.29 7.57 1d6bA3 TYR 31 HA -0.08 0.28 0.90 -0.75 4.56 4.91 1d6bA3 TYR 31 HB2 -0.06 0.06 0.10 -0.04 3.06 3.12 1d6bA3 TYR 31 HB3 -0.13 -0.11 -0.13 -0.04 2.98 2.57 1d6bA3 TYR 31 HD2 -0.08 0.05 -0.32 -0.04 7.15 6.77 1d6bA3 TYR 31 HE2 -0.09 -0.02 -0.09 -0.04 6.85 6.62 1d6bA3 CYS 32 H 0.14 0.20 0.09 -0.55 8.50 8.39 1d6bA3 CYS 32 HA -0.06 0.19 0.86 -0.75 4.58 4.81 1d6bA3 CYS 32 HB2 0.04 0.26 -0.04 -0.04 2.97 3.19 1d6bA3 CYS 32 HB3 0.05 -0.27 0.04 -0.04 2.97 2.75 1d6bA3 GLU 33 H 0.08 0.17 0.11 -0.55 8.60 8.41 1d6bA3 GLU 33 HA 0.19 0.15 0.53 -0.75 4.29 4.41 1d6bA3 GLU 33 HB2 0.09 0.02 0.07 -0.04 2.09 2.22 1d6bA3 GLU 33 HB3 0.06 -0.01 0.08 -0.04 1.99 2.09 1d6bA3 GLU 33 HG2 0.04 -0.01 -0.12 -0.04 2.34 2.21 1d6bA3 GLU 33 HG3 0.07 0.02 0.12 -0.04 2.34 2.51 1d6bA3 ASN 34 H 0.07 0.06 -0.12 -0.55 8.53 7.99 1d6bA3 ASN 34 HA 0.06 0.26 0.96 -0.75 4.76 5.30 1d6bA3 ASN 34 HB2 0.04 0.05 -0.02 -0.04 2.88 2.92 1d6bA3 ASN 34 HB3 0.04 -0.15 0.09 -0.04 2.79 2.72 1d6bA3 ASN 34 HD21 0.02 0.06 -0.04 -0.04 7.03 7.03 1d6bA3 ASN 34 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 1d6bA3 ARG 35 H 0.06 0.25 0.10 -0.55 8.46 8.32 1d6bA3 ARG 35 HA 0.06 0.13 0.36 -0.75 4.34 4.14 1d6bA3 ARG 35 HB2 0.05 -0.01 0.14 -0.04 1.90 2.04 1d6bA3 ARG 35 HB3 0.04 0.03 0.12 -0.04 1.80 1.96 1d6bA3 ARG 35 HG2 0.05 0.02 0.09 -0.04 1.67 1.79 1d6bA3 ARG 35 HG3 0.06 0.01 0.02 -0.04 1.67 1.73 1d6bA3 ARG 35 HD2 0.04 -0.01 0.04 -0.04 3.22 3.25 1d6bA3 ARG 35 HD3 0.05 0.01 0.04 -0.04 3.22 3.28 1d6bA3 ASN 36 H 0.04 -0.19 -1.38 -0.55 8.53 6.45 1d6bA3 ASN 36 HA 0.02 0.24 0.80 -0.75 4.76 5.07 1d6bA3 ASN 36 HB2 0.02 -0.02 -0.19 -0.04 2.88 2.65 1d6bA3 ASN 36 HB3 0.02 -0.03 -0.09 -0.04 2.79 2.65 1d6bA3 ASN 36 HD21 0.02 0.14 0.22 -0.04 7.03 7.36 1d6bA3 ASN 36 HD22 0.01 -0.02 0.07 -0.04 7.74 7.76 1d6bA3 GLN 37 H 0.04 0.30 0.05 -0.55 8.47 8.32 1d6bA3 GLN 37 HA 0.01 0.13 0.90 -0.75 4.36 4.65 1d6bA3 GLN 37 HB2 0.03 -0.18 0.08 -0.04 2.15 2.05 1d6bA3 GLN 37 HB3 0.03 -0.08 -0.03 -0.04 2.02 1.91 1d6bA3 GLN 37 HG2 0.01 0.28 -0.22 -0.04 2.40 2.43 1d6bA3 GLN 37 HG3 0.01 -0.13 -0.27 -0.04 2.39 1.96 1d6bA3 GLN 37 HE21 0.01 -0.08 -0.18 -0.04 6.97 6.67 1d6bA3 GLN 37 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 1d6bA3 LYS 38 H 0.01 0.51 0.13 -0.55 8.42 8.51 1d6bA3 LYS 38 HA 0.00 0.16 0.75 -0.75 4.32 4.48 1d6bA3 LYS 38 HB2 -0.01 -0.01 -0.20 -0.04 1.87 1.61 1d6bA3 LYS 38 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.76 1d6bA3 LYS 38 HG2 -0.00 -0.09 -0.18 -0.04 1.46 1.15 1d6bA3 LYS 38 HG3 -0.00 0.02 -0.42 -0.04 1.46 1.02 1d6bA3 LYS 38 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1d6bA3 LYS 38 HD3 -0.01 0.12 0.32 -0.04 1.68 2.07 1d6bA3 LYS 38 HE2 -0.01 -0.15 -0.07 -0.04 2.99 2.72 1d6bA3 LYS 38 HE3 -0.01 -0.17 -0.11 -0.04 2.99 2.66 1d6bA3 CYS 39 H -0.01 0.18 0.04 -0.55 8.50 8.16 1d6bA3 CYS 39 HA 0.03 0.49 1.11 -0.75 4.58 5.46 1d6bA3 CYS 39 HB2 0.01 -0.13 -0.28 -0.04 2.97 2.53 1d6bA3 CYS 39 HB3 -0.03 0.06 0.03 -0.04 2.97 3.00 1d6bA3 CYS 40 H 0.03 0.38 0.14 -0.55 8.50 8.50 1d6bA3 CYS 40 HA 0.01 0.56 0.86 -0.75 4.58 5.26 1d6bA3 CYS 40 HB2 0.01 -0.01 -0.01 -0.04 2.97 2.91 1d6bA3 CYS 40 HB3 -0.01 -0.14 -0.60 -0.04 2.97 2.18 1d6bA3 GLU 41 H 0.04 0.16 0.16 -0.55 8.60 8.41 1d6bA3 GLU 41 HA 0.11 0.14 0.39 -0.75 4.29 4.19 1d6bA3 GLU 41 HB2 0.07 0.06 0.07 -0.04 2.09 2.25 1d6bA3 GLU 41 HB3 0.06 -0.09 0.17 -0.04 1.99 2.09 1d6bA3 GLU 41 HG2 0.12 -0.16 0.05 -0.04 2.34 2.31 1d6bA3 GLU 41 HG3 0.13 0.15 -0.43 -0.04 2.34 2.16 1d6bA3 TYR 42 H 0.13 -0.01 -0.04 -0.55 8.29 7.82 1d6bA3 TYR 42 HA -0.00 0.36 0.67 -0.75 4.56 4.83 1d6bA3 TYR 42 HB2 0.00 0.09 -0.09 -0.04 3.06 3.02 1d6bA3 TYR 42 HB3 0.00 -0.04 0.04 -0.04 2.98 2.93 1d6bA3 TYR 42 HD2 -0.00 0.04 0.01 -0.04 7.15 7.15 1d6bA3 TYR 42 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.80