============================================================================= 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 -2.999 4.958 -9.762 -99.200 -91.000 PHE 4 1.000 5.687 4.102 -10.653 -99.200 -91.000 TRP 10 1.040 -6.764 1.793 5.866 -99.200 -91.000 TRP6 10 1.020 -6.770 4.116 5.493 -99.200 -91.000 HIS 12 0.900 -8.079 -0.323 -3.882 -99.200 -91.000 TRP 29 1.040 -3.425 -1.318 -9.010 -99.200 -91.000 TRP6 29 1.020 -1.375 -0.223 -9.413 -99.200 -91.000 TYR 31 0.840 -0.727 2.604 2.413 -99.200 -91.000 TYR 42 0.840 -13.249 -12.290 4.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA5 ILE 1 HA 0.02 -0.03 0.12 -0.75 4.18 3.53 1d6bA5 ILE 1 HB 0.04 0.03 0.12 -0.04 1.89 2.04 1d6bA5 ILE 1 HG12 0.01 -0.01 0.03 -0.04 1.49 1.49 1d6bA5 ILE 1 HG13 0.01 0.02 0.03 -0.04 1.21 1.22 1d6bA5 ILE 1 HG23 0.03 0.02 0.06 -0.04 0.93 1.00 1d6bA5 ILE 1 HD13 0.02 0.00 0.01 -0.04 0.88 0.87 1d6bA5 MET 2 H 0.07 0.08 0.07 -0.55 8.47 8.15 1d6bA5 MET 2 HA 0.20 0.05 0.51 -0.75 4.52 4.52 1d6bA5 MET 2 HB2 0.10 0.02 0.16 -0.04 2.15 2.39 1d6bA5 MET 2 HB3 0.18 -0.04 0.04 -0.04 2.03 2.17 1d6bA5 MET 2 HG2 0.05 -0.01 0.02 -0.04 2.63 2.65 1d6bA5 MET 2 HG3 0.02 0.02 0.06 -0.04 2.56 2.62 1d6bA5 MET 2 HE3 -0.22 -0.00 0.01 -0.04 2.10 1.85 1d6bA5 PHE 3 H 0.34 0.17 0.15 -0.55 8.34 8.44 1d6bA5 PHE 3 HA 0.01 0.24 0.70 -0.75 4.62 4.82 1d6bA5 PHE 3 HB2 -0.07 0.12 0.08 -0.04 3.15 3.23 1d6bA5 PHE 3 HB3 -0.14 -0.04 0.16 -0.04 3.06 3.00 1d6bA5 PHE 3 HD2 -0.30 0.02 0.05 -0.04 7.28 7.01 1d6bA5 PHE 3 HE2 -0.52 0.02 0.00 -0.04 7.38 6.84 1d6bA5 PHE 3 HZ -0.32 0.01 -0.02 -0.04 7.32 6.95 1d6bA5 PHE 4 H 0.36 0.19 -0.67 -0.55 8.34 7.67 1d6bA5 PHE 4 HA 0.04 0.15 0.67 -0.75 4.62 4.72 1d6bA5 PHE 4 HB2 0.04 -0.00 0.07 -0.04 3.15 3.21 1d6bA5 PHE 4 HB3 0.02 0.01 0.19 -0.04 3.06 3.24 1d6bA5 PHE 4 HD2 0.05 -0.07 -0.05 -0.04 7.28 7.17 1d6bA5 PHE 4 HE2 0.05 0.00 -0.02 -0.04 7.38 7.37 1d6bA5 PHE 4 HZ 0.05 0.01 -0.02 -0.04 7.32 7.32 1d6bA5 GLU 5 H -0.17 0.40 -0.58 -0.55 8.60 7.71 1d6bA5 GLU 5 HA 0.03 0.00 0.57 -0.75 4.29 4.14 1d6bA5 GLU 5 HB2 0.07 -0.04 -0.23 -0.04 2.09 1.86 1d6bA5 GLU 5 HB3 0.05 0.10 0.04 -0.04 1.99 2.14 1d6bA5 GLU 5 HG2 0.02 -0.05 -0.00 -0.04 2.34 2.26 1d6bA5 GLU 5 HG3 0.04 0.17 0.14 -0.04 2.34 2.65 1d6bA5 MET 6 H 0.04 0.07 -0.02 -0.55 8.47 8.01 1d6bA5 MET 6 HA 0.15 0.08 0.24 -0.75 4.52 4.23 1d6bA5 MET 6 HB2 0.18 0.03 -0.07 -0.04 2.15 2.25 1d6bA5 MET 6 HB3 0.09 -0.23 0.09 -0.04 2.03 1.94 1d6bA5 MET 6 HG2 0.06 0.02 0.07 -0.04 2.63 2.75 1d6bA5 MET 6 HG3 0.01 0.05 0.00 -0.04 2.56 2.58 1d6bA5 MET 6 HE3 -0.27 0.01 0.03 -0.04 2.10 1.82 1d6bA5 GLN 7 H 0.04 0.09 -0.08 -0.55 8.47 7.97 1d6bA5 GLN 7 HA -0.00 0.14 0.71 -0.75 4.36 4.45 1d6bA5 GLN 7 HB2 0.26 0.17 -0.14 -0.04 2.15 2.39 1d6bA5 GLN 7 HB3 0.12 0.03 -0.15 -0.04 2.02 1.97 1d6bA5 GLN 7 HG2 0.09 0.28 -0.10 -0.04 2.40 2.62 1d6bA5 GLN 7 HG3 0.19 0.02 -0.15 -0.04 2.39 2.41 1d6bA5 GLN 7 HE21 0.07 0.08 0.02 -0.04 6.97 7.11 1d6bA5 GLN 7 HE22 0.02 -0.04 0.01 -0.04 7.69 7.64 1d6bA5 ALA 8 H -0.47 0.19 0.06 -0.55 8.40 7.63 1d6bA5 ALA 8 HA -1.62 0.03 0.30 -0.75 4.34 2.30 1d6bA5 ALA 8 HB3 -2.48 -0.03 0.11 -0.04 1.41 -1.03 1d6bA5 CYS 9 H -0.77 0.45 0.30 -0.55 8.50 7.93 1d6bA5 CYS 9 HA -0.20 0.18 0.35 -0.75 4.58 4.15 1d6bA5 CYS 9 HB2 -0.14 0.38 0.17 -0.04 2.97 3.34 1d6bA5 CYS 9 HB3 0.03 -0.17 -0.04 -0.04 2.97 2.76 1d6bA5 TRP 10 H -1.14 -0.09 -0.62 -0.55 7.97 5.57 1d6bA5 TRP 10 HA 0.00 0.19 0.66 -0.75 4.62 4.72 1d6bA5 TRP 10 HB2 -0.01 0.06 -0.06 -0.04 3.23 3.18 1d6bA5 TRP 10 HB3 -0.01 0.06 0.05 -0.04 3.23 3.29 1d6bA5 TRP 10 HD1 -0.06 0.04 -0.03 -0.04 7.22 7.13 1d6bA5 TRP 10 HE1 -0.08 -0.02 -0.03 -0.04 10.20 10.03 1d6bA5 TRP 10 HE3 -0.01 0.09 -0.05 -0.04 7.59 7.58 1d6bA5 TRP 10 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 1d6bA5 TRP 10 HZ3 0.01 0.05 0.01 -0.04 7.13 7.16 1d6bA5 TRP 10 HH2 0.03 0.04 0.00 -0.04 7.19 7.23 1d6bA5 SER 11 H -0.62 -0.03 -0.05 -0.55 8.46 7.22 1d6bA5 SER 11 HA 0.10 0.04 0.35 -0.75 4.49 4.23 1d6bA5 SER 11 HB2 -0.54 -0.12 0.12 -0.04 3.95 3.37 1d6bA5 SER 11 HB3 -0.13 0.07 -0.03 -0.04 3.93 3.80 1d6bA5 HIS 12 H -0.02 0.14 -1.00 -0.55 8.41 6.99 1d6bA5 HIS 12 HA -0.02 0.13 0.75 -0.75 4.63 4.73 1d6bA5 HIS 12 HB2 -0.11 0.04 -0.10 -0.04 3.26 3.05 1d6bA5 HIS 12 HB3 -0.02 0.04 -0.10 -0.04 3.20 3.08 1d6bA5 HIS 12 HD2 0.04 -0.04 0.04 -0.04 6.97 6.96 1d6bA5 HIS 12 HE1 0.08 -0.14 -0.01 -0.04 7.75 7.64 1d6bA5 SER 13 H 0.09 0.50 -0.20 -0.55 8.46 8.29 1d6bA5 SER 13 HA 0.10 -0.03 0.44 -0.75 4.49 4.24 1d6bA5 SER 13 HB2 0.06 0.11 0.35 -0.04 3.95 4.44 1d6bA5 SER 13 HB3 0.06 -0.10 0.15 -0.04 3.93 4.00 1d6bA5 GLY 14 H 0.10 0.25 0.24 -0.55 8.43 8.47 1d6bA5 GLY 14 HA2 0.09 0.48 1.06 -0.51 4.01 5.14 1d6bA5 GLY 14 HA3 0.06 0.04 0.42 -0.51 4.01 4.01 1d6bA5 VAL 15 H 0.03 0.58 0.16 -0.55 8.24 8.46 1d6bA5 VAL 15 HA 0.04 0.14 0.78 -0.75 4.13 4.33 1d6bA5 VAL 15 HB -0.06 -0.16 -0.15 -0.04 2.12 1.70 1d6bA5 VAL 15 HG13 -0.05 0.00 0.02 -0.04 0.97 0.90 1d6bA5 VAL 15 HG23 -0.01 0.09 -0.21 -0.04 0.95 0.78 1d6bA5 CYS 16 H -0.00 0.21 0.12 -0.55 8.50 8.28 1d6bA5 CYS 16 HA -0.00 0.49 1.11 -0.75 4.58 5.42 1d6bA5 CYS 16 HB2 0.03 -0.07 0.10 -0.04 2.97 2.99 1d6bA5 CYS 16 HB3 0.02 -0.03 -0.05 -0.04 2.97 2.88 1d6bA5 ARG 17 H -0.02 0.35 0.13 -0.55 8.46 8.37 1d6bA5 ARG 17 HA -0.02 0.23 0.93 -0.75 4.34 4.72 1d6bA5 ARG 17 HB2 -0.03 0.02 0.06 -0.04 1.90 1.90 1d6bA5 ARG 17 HB3 -0.04 0.05 0.07 -0.04 1.80 1.84 1d6bA5 ARG 17 HG2 -0.04 -0.07 -0.10 -0.04 1.67 1.42 1d6bA5 ARG 17 HG3 -0.04 0.01 -0.11 -0.04 1.67 1.49 1d6bA5 ARG 17 HD2 -0.07 0.05 -0.06 -0.04 3.22 3.09 1d6bA5 ARG 17 HD3 -0.09 0.03 -0.21 -0.04 3.22 2.91 1d6bA5 ASP 18 H -0.02 0.13 0.15 -0.55 8.40 8.11 1d6bA5 ASP 18 HA -0.01 0.12 0.49 -0.75 4.63 4.48 1d6bA5 ASP 18 HB2 -0.01 0.03 0.16 -0.04 2.71 2.84 1d6bA5 ASP 18 HB3 -0.01 -0.13 -0.06 -0.04 2.70 2.46 1d6bA5 LYS 19 H -0.01 0.35 0.32 -0.55 8.42 8.53 1d6bA5 LYS 19 HA -0.01 0.03 0.32 -0.75 4.32 3.90 1d6bA5 LYS 19 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 1d6bA5 LYS 19 HB3 -0.00 0.52 0.30 -0.04 1.79 2.57 1d6bA5 LYS 19 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.41 1d6bA5 LYS 19 HG3 -0.01 -0.05 -0.37 -0.04 1.46 0.99 1d6bA5 LYS 19 HD2 -0.01 0.00 -0.12 -0.04 1.69 1.52 1d6bA5 LYS 19 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 1d6bA5 LYS 19 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1d6bA5 LYS 19 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1d6bA5 SER 20 H -0.01 -0.10 -0.83 -0.55 8.46 6.98 1d6bA5 SER 20 HA -0.01 0.28 0.78 -0.75 4.49 4.79 1d6bA5 SER 20 HB2 -0.01 -0.05 -0.06 -0.04 3.95 3.79 1d6bA5 SER 20 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.88 1d6bA5 GLU 21 H -0.02 0.78 -0.22 -0.55 8.60 8.60 1d6bA5 GLU 21 HA -0.01 -0.05 0.40 -0.75 4.29 3.87 1d6bA5 GLU 21 HB2 -0.02 -0.15 0.09 -0.04 2.09 1.97 1d6bA5 GLU 21 HB3 -0.02 0.22 0.05 -0.04 1.99 2.20 1d6bA5 GLU 21 HG2 -0.02 0.03 -0.52 -0.04 2.34 1.79 1d6bA5 GLU 21 HG3 -0.02 -0.75 -0.57 -0.04 2.34 0.95 1d6bA5 ARG 22 H -0.01 0.14 0.23 -0.55 8.46 8.26 1d6bA5 ARG 22 HA -0.01 0.15 0.40 -0.75 4.34 4.13 1d6bA5 ARG 22 HB2 -0.01 -0.04 0.17 -0.04 1.90 1.98 1d6bA5 ARG 22 HB3 -0.01 0.01 0.06 -0.04 1.80 1.82 1d6bA5 ARG 22 HG2 -0.01 0.04 0.08 -0.04 1.67 1.74 1d6bA5 ARG 22 HG3 -0.01 0.02 0.07 -0.04 1.67 1.71 1d6bA5 ARG 22 HD2 -0.01 -0.00 0.06 -0.04 3.22 3.24 1d6bA5 ARG 22 HD3 -0.01 0.00 0.04 -0.04 3.22 3.22 1d6bA5 ASN 23 H -0.02 -0.07 -0.87 -0.55 8.53 7.02 1d6bA5 ASN 23 HA -0.01 0.23 0.69 -0.75 4.76 4.92 1d6bA5 ASN 23 HB2 -0.01 -0.01 -0.19 -0.04 2.88 2.62 1d6bA5 ASN 23 HB3 -0.02 -0.04 0.13 -0.04 2.79 2.82 1d6bA5 ASN 23 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1d6bA5 ASN 23 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1d6bA5 CYS 24 H -0.02 0.36 -0.19 -0.55 8.50 8.11 1d6bA5 CYS 24 HA -0.03 0.09 0.88 -0.75 4.58 4.78 1d6bA5 CYS 24 HB2 -0.03 -0.08 -0.15 -0.04 2.97 2.67 1d6bA5 CYS 24 HB3 -0.02 0.13 0.03 -0.04 2.97 3.06 1d6bA5 LYS 25 H -0.01 0.09 0.01 -0.55 8.42 7.96 1d6bA5 LYS 25 HA -0.01 0.21 0.56 -0.75 4.32 4.33 1d6bA5 LYS 25 HB2 0.02 -0.19 0.20 -0.04 1.87 1.86 1d6bA5 LYS 25 HB3 0.01 0.12 0.06 -0.04 1.79 1.94 1d6bA5 LYS 25 HG2 0.03 0.09 -0.03 -0.04 1.46 1.51 1d6bA5 LYS 25 HG3 0.02 -0.07 0.04 -0.04 1.46 1.41 1d6bA5 LYS 25 HD2 0.10 0.01 0.03 -0.04 1.69 1.79 1d6bA5 LYS 25 HD3 0.07 -0.18 0.12 -0.04 1.68 1.65 1d6bA5 LYS 25 HE2 0.10 0.02 0.01 -0.04 2.99 3.08 1d6bA5 LYS 25 HE3 0.06 0.05 0.02 -0.04 2.99 3.08 1d6bA5 PRO 26 HA -0.05 0.01 0.26 -0.51 4.44 4.15 1d6bA5 PRO 26 HB2 -0.06 -0.01 0.16 -0.04 2.28 2.33 1d6bA5 PRO 26 HB3 -0.07 0.02 0.06 -0.04 2.02 1.98 1d6bA5 PRO 26 HG2 -0.04 0.01 0.11 -0.04 2.03 2.07 1d6bA5 PRO 26 HG3 -0.04 0.05 0.09 -0.04 2.03 2.09 1d6bA5 PRO 26 HD2 -0.02 0.00 0.28 -0.04 3.68 3.90 1d6bA5 PRO 26 HD3 -0.02 0.77 0.45 -0.04 3.65 4.81 1d6bA5 MET 27 H -0.06 0.34 0.27 -0.55 8.47 8.48 1d6bA5 MET 27 HA -0.05 0.09 0.91 -0.75 4.52 4.71 1d6bA5 MET 27 HB2 -0.01 -0.10 -0.28 -0.04 2.15 1.72 1d6bA5 MET 27 HB3 -0.04 0.06 -0.08 -0.04 2.03 1.93 1d6bA5 MET 27 HG2 -0.10 -0.06 -0.05 -0.04 2.63 2.38 1d6bA5 MET 27 HG3 -0.12 0.19 -0.18 -0.04 2.56 2.41 1d6bA5 MET 27 HE3 0.06 -0.02 -0.06 -0.04 2.10 2.05 1d6bA5 ALA 28 H -0.15 0.15 -0.10 -0.55 8.40 7.75 1d6bA5 ALA 28 HA -0.31 0.01 0.28 -0.75 4.34 3.56 1d6bA5 ALA 28 HB3 -0.57 0.01 0.07 -0.04 1.41 0.88 1d6bA5 TRP 29 H -0.81 0.03 0.12 -0.55 7.97 6.76 1d6bA5 TRP 29 HA -0.21 -0.10 0.37 -0.75 4.62 3.93 1d6bA5 TRP 29 HB2 -0.22 0.15 -0.08 -0.04 3.23 3.04 1d6bA5 TRP 29 HB3 -0.10 0.02 0.08 -0.04 3.23 3.19 1d6bA5 TRP 29 HD1 -0.00 0.05 -0.10 -0.04 7.22 7.12 1d6bA5 TRP 29 HE1 -0.00 0.00 -0.01 -0.04 10.20 10.15 1d6bA5 TRP 29 HE3 -0.33 -0.06 0.01 -0.04 7.59 7.17 1d6bA5 TRP 29 HZ2 -0.06 -0.01 0.01 -0.04 7.44 7.34 1d6bA5 TRP 29 HZ3 -0.45 0.01 0.02 -0.04 7.13 6.66 1d6bA5 TRP 29 HH2 -0.27 -0.01 0.01 -0.04 7.19 6.89 1d6bA5 THR 30 H -0.04 -0.00 -0.04 -0.55 8.28 7.65 1d6bA5 THR 30 HA -0.11 -0.15 0.55 -0.75 4.39 3.93 1d6bA5 THR 30 HB -0.37 0.10 0.39 -0.04 4.32 4.39 1d6bA5 THR 30 HG23 -0.25 -0.12 -0.43 -0.04 1.22 0.38 1d6bA5 TYR 31 H -0.29 0.16 -0.17 -0.55 8.29 7.44 1d6bA5 TYR 31 HA -0.07 0.27 0.90 -0.75 4.56 4.91 1d6bA5 TYR 31 HB2 -0.03 0.01 0.14 -0.04 3.06 3.14 1d6bA5 TYR 31 HB3 -0.06 -0.05 -0.09 -0.04 2.98 2.74 1d6bA5 TYR 31 HD2 -0.03 0.18 -0.13 -0.04 7.15 7.13 1d6bA5 TYR 31 HE2 0.00 0.04 -0.18 -0.04 6.85 6.68 1d6bA5 CYS 32 H 0.32 0.25 0.12 -0.55 8.50 8.65 1d6bA5 CYS 32 HA -0.01 0.08 0.79 -0.75 4.58 4.69 1d6bA5 CYS 32 HB2 0.04 0.11 -0.29 -0.04 2.97 2.79 1d6bA5 CYS 32 HB3 0.10 0.04 0.00 -0.04 2.97 3.07 1d6bA5 GLU 33 H 0.17 0.14 0.15 -0.55 8.60 8.51 1d6bA5 GLU 33 HA 0.24 0.20 0.68 -0.75 4.29 4.65 1d6bA5 GLU 33 HB2 0.10 0.01 0.01 -0.04 2.09 2.17 1d6bA5 GLU 33 HB3 0.14 0.05 0.10 -0.04 1.99 2.23 1d6bA5 GLU 33 HG2 0.21 0.05 -0.00 -0.04 2.34 2.56 1d6bA5 GLU 33 HG3 0.32 -0.15 0.01 -0.04 2.34 2.48 1d6bA5 ASN 34 H 0.10 0.01 0.00 -0.55 8.53 8.10 1d6bA5 ASN 34 HA 0.05 0.20 0.80 -0.75 4.76 5.06 1d6bA5 ASN 34 HB2 0.05 0.05 0.07 -0.04 2.88 3.01 1d6bA5 ASN 34 HB3 0.04 -0.09 0.11 -0.04 2.79 2.81 1d6bA5 ASN 34 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 1d6bA5 ASN 34 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 1d6bA5 ARG 35 H 0.03 0.23 0.14 -0.55 8.46 8.32 1d6bA5 ARG 35 HA 0.03 0.18 0.49 -0.75 4.34 4.29 1d6bA5 ARG 35 HB2 0.02 -0.00 0.14 -0.04 1.90 2.01 1d6bA5 ARG 35 HB3 0.01 0.03 0.12 -0.04 1.80 1.92 1d6bA5 ARG 35 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 1d6bA5 ARG 35 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 1d6bA5 ARG 35 HD2 0.00 0.01 0.13 -0.04 3.22 3.32 1d6bA5 ARG 35 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 1d6bA5 ASN 36 H 0.02 -0.15 -0.77 -0.55 8.53 7.09 1d6bA5 ASN 36 HA 0.01 0.26 0.81 -0.75 4.76 5.08 1d6bA5 ASN 36 HB2 0.01 -0.01 -0.15 -0.04 2.88 2.69 1d6bA5 ASN 36 HB3 0.01 -0.03 -0.07 -0.04 2.79 2.66 1d6bA5 ASN 36 HD21 0.00 0.15 0.10 -0.04 7.03 7.24 1d6bA5 ASN 36 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 1d6bA5 GLN 37 H 0.02 0.06 -0.12 -0.55 8.47 7.89 1d6bA5 GLN 37 HA 0.00 0.11 0.94 -0.75 4.36 4.66 1d6bA5 GLN 37 HB2 0.02 -0.17 0.00 -0.04 2.15 1.96 1d6bA5 GLN 37 HB3 0.03 -0.01 -0.07 -0.04 2.02 1.93 1d6bA5 GLN 37 HG2 0.00 0.33 -0.19 -0.04 2.40 2.50 1d6bA5 GLN 37 HG3 0.00 -0.15 -0.28 -0.04 2.39 1.93 1d6bA5 GLN 37 HE21 -0.00 -0.20 -0.19 -0.04 6.97 6.53 1d6bA5 GLN 37 HE22 0.00 -0.03 -0.00 -0.04 7.69 7.62 1d6bA5 LYS 38 H -0.01 0.51 0.10 -0.55 8.42 8.47 1d6bA5 LYS 38 HA -0.01 0.20 0.77 -0.75 4.32 4.53 1d6bA5 LYS 38 HB2 -0.02 -0.07 -0.18 -0.04 1.87 1.56 1d6bA5 LYS 38 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.74 1d6bA5 LYS 38 HG2 -0.01 -0.00 -0.24 -0.04 1.46 1.16 1d6bA5 LYS 38 HG3 -0.02 -0.00 -0.26 -0.04 1.46 1.14 1d6bA5 LYS 38 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.54 1d6bA5 LYS 38 HD3 -0.02 0.07 0.04 -0.04 1.68 1.73 1d6bA5 LYS 38 HE2 -0.02 -0.13 -0.26 -0.04 2.99 2.54 1d6bA5 LYS 38 HE3 -0.02 -0.10 -0.12 -0.04 2.99 2.70 1d6bA5 CYS 39 H -0.03 0.20 0.09 -0.55 8.50 8.20 1d6bA5 CYS 39 HA -0.02 0.37 1.17 -0.75 4.58 5.35 1d6bA5 CYS 39 HB2 -0.04 -0.17 -0.20 -0.04 2.97 2.52 1d6bA5 CYS 39 HB3 -0.06 0.15 0.11 -0.04 2.97 3.12 1d6bA5 CYS 40 H -0.02 0.30 0.06 -0.55 8.50 8.29 1d6bA5 CYS 40 HA -0.03 0.23 0.88 -0.75 4.58 4.91 1d6bA5 CYS 40 HB2 -0.03 -0.04 -0.12 -0.04 2.97 2.74 1d6bA5 CYS 40 HB3 -0.01 -0.17 0.04 -0.04 2.97 2.79 1d6bA5 GLU 41 H 0.02 0.34 0.16 -0.55 8.60 8.57 1d6bA5 GLU 41 HA 0.06 0.18 0.40 -0.75 4.29 4.18 1d6bA5 GLU 41 HB2 0.05 -0.04 0.20 -0.04 2.09 2.26 1d6bA5 GLU 41 HB3 0.11 -0.05 0.09 -0.04 1.99 2.10 1d6bA5 GLU 41 HG2 0.05 0.06 0.04 -0.04 2.34 2.45 1d6bA5 GLU 41 HG3 0.05 -0.04 0.03 -0.04 2.34 2.34 1d6bA5 TYR 42 H 0.13 -0.01 -0.06 -0.55 8.29 7.81 1d6bA5 TYR 42 HA 0.02 0.29 0.51 -0.75 4.56 4.63 1d6bA5 TYR 42 HB2 0.02 0.15 -0.04 -0.04 3.06 3.15 1d6bA5 TYR 42 HB3 0.02 -0.04 -0.08 -0.04 2.98 2.83 1d6bA5 TYR 42 HD2 0.01 0.02 -0.00 -0.04 7.15 7.14 1d6bA5 TYR 42 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.81