============================================================================= 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 -0.188 9.858 -4.210 -99.200 -91.000 PHE 4 1.000 8.726 5.407 -4.713 -99.200 -91.000 TRP 10 1.040 -6.283 1.374 5.822 -99.200 -91.000 TRP6 10 1.020 -5.883 3.677 5.548 -99.200 -91.000 HIS 12 0.900 -8.925 -0.065 -3.911 -99.200 -91.000 TRP 29 1.040 -2.658 -1.483 -8.748 -99.200 -91.000 TRP6 29 1.020 -0.413 -0.881 -9.151 -99.200 -91.000 TYR 31 0.840 -0.550 2.837 2.724 -99.200 -91.000 TYR 42 0.840 -13.859 -12.360 3.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA9 ILE 1 HA -0.03 0.00 0.11 -0.75 4.18 3.51 1d6bA9 ILE 1 HB -0.06 -0.01 0.02 -0.04 1.89 1.80 1d6bA9 ILE 1 HG12 -0.14 -0.00 -0.00 -0.04 1.49 1.30 1d6bA9 ILE 1 HG13 -0.10 0.03 -0.00 -0.04 1.21 1.11 1d6bA9 ILE 1 HG23 -0.04 -0.02 -0.22 -0.04 0.93 0.61 1d6bA9 ILE 1 HD13 -0.05 0.00 0.02 -0.04 0.88 0.82 1d6bA9 MET 2 H -0.02 0.24 0.05 -0.55 8.47 8.19 1d6bA9 MET 2 HA -0.08 -0.10 0.39 -0.75 4.52 3.98 1d6bA9 MET 2 HB2 -0.06 0.08 0.01 -0.04 2.15 2.14 1d6bA9 MET 2 HB3 -0.22 -0.05 0.09 -0.04 2.03 1.81 1d6bA9 MET 2 HG2 -0.08 0.03 0.09 -0.04 2.63 2.64 1d6bA9 MET 2 HG3 -0.08 0.02 -0.02 -0.04 2.56 2.44 1d6bA9 MET 2 HE3 -0.07 0.01 0.02 -0.04 2.10 2.02 1d6bA9 PHE 3 H 0.17 0.05 -0.06 -0.55 8.34 7.94 1d6bA9 PHE 3 HA -0.00 0.28 0.86 -0.75 4.62 5.00 1d6bA9 PHE 3 HB2 -0.02 0.05 -0.17 -0.04 3.15 2.98 1d6bA9 PHE 3 HB3 0.01 -0.04 0.05 -0.04 3.06 3.03 1d6bA9 PHE 3 HD2 -0.02 0.09 0.08 -0.04 7.28 7.38 1d6bA9 PHE 3 HE2 -0.03 -0.01 0.02 -0.04 7.38 7.32 1d6bA9 PHE 3 HZ -0.02 -0.05 0.00 -0.04 7.32 7.22 1d6bA9 PHE 4 H 0.11 0.06 -0.18 -0.55 8.34 7.78 1d6bA9 PHE 4 HA -0.03 -0.06 0.30 -0.75 4.62 4.08 1d6bA9 PHE 4 HB2 -0.05 0.03 0.08 -0.04 3.15 3.17 1d6bA9 PHE 4 HB3 -0.06 0.02 0.08 -0.04 3.06 3.06 1d6bA9 PHE 4 HD2 0.00 -0.02 0.03 -0.04 7.28 7.25 1d6bA9 PHE 4 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 1d6bA9 PHE 4 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1d6bA9 GLU 5 H 0.01 0.02 0.09 -0.55 8.60 8.17 1d6bA9 GLU 5 HA -0.32 -0.14 0.38 -0.75 4.29 3.46 1d6bA9 GLU 5 HB2 -0.40 0.26 0.25 -0.04 2.09 2.16 1d6bA9 GLU 5 HB3 -0.68 0.14 -0.07 -0.04 1.99 1.34 1d6bA9 GLU 5 HG2 -0.52 0.09 -0.31 -0.04 2.34 1.56 1d6bA9 GLU 5 HG3 -1.01 -0.15 -0.06 -0.04 2.34 1.08 1d6bA9 MET 6 H -0.26 0.07 -0.00 -0.55 8.47 7.73 1d6bA9 MET 6 HA 0.15 0.14 0.39 -0.75 4.52 4.45 1d6bA9 MET 6 HB2 0.04 0.02 -0.17 -0.04 2.15 2.00 1d6bA9 MET 6 HB3 0.15 -0.09 0.11 -0.04 2.03 2.15 1d6bA9 MET 6 HG2 0.17 0.06 0.02 -0.04 2.63 2.84 1d6bA9 MET 6 HG3 0.01 0.05 -0.01 -0.04 2.56 2.56 1d6bA9 MET 6 HE3 -0.20 0.01 0.06 -0.04 2.10 1.92 1d6bA9 GLN 7 H 0.11 -0.08 -0.11 -0.55 8.47 7.85 1d6bA9 GLN 7 HA -0.03 0.18 0.64 -0.75 4.36 4.40 1d6bA9 GLN 7 HB2 0.28 0.23 -0.33 -0.04 2.15 2.29 1d6bA9 GLN 7 HB3 0.13 0.02 -0.09 -0.04 2.02 2.03 1d6bA9 GLN 7 HG2 0.05 0.25 -0.02 -0.04 2.40 2.64 1d6bA9 GLN 7 HG3 0.14 0.01 -0.14 -0.04 2.39 2.36 1d6bA9 GLN 7 HE21 0.00 0.06 0.03 -0.04 6.97 7.03 1d6bA9 GLN 7 HE22 -0.07 -0.01 -0.02 -0.04 7.69 7.55 1d6bA9 ALA 8 H -0.04 0.23 0.03 -0.55 8.40 8.08 1d6bA9 ALA 8 HA -0.90 0.68 0.59 -0.75 4.34 3.96 1d6bA9 ALA 8 HB3 -2.87 -0.03 0.17 -0.04 1.41 -1.36 1d6bA9 CYS 9 H -0.37 0.48 -0.05 -0.55 8.50 8.01 1d6bA9 CYS 9 HA -0.04 0.18 0.29 -0.75 4.58 4.26 1d6bA9 CYS 9 HB2 -0.03 -0.05 -0.24 -0.04 2.97 2.60 1d6bA9 CYS 9 HB3 0.09 -0.07 -0.18 -0.04 2.97 2.77 1d6bA9 TRP 10 H -1.09 -0.11 -1.05 -0.55 7.97 5.17 1d6bA9 TRP 10 HA 0.04 0.09 0.58 -0.75 4.62 4.57 1d6bA9 TRP 10 HB2 0.02 0.08 -0.05 -0.04 3.23 3.23 1d6bA9 TRP 10 HB3 0.01 0.03 0.04 -0.04 3.23 3.27 1d6bA9 TRP 10 HD1 -0.04 -0.00 -0.07 -0.04 7.22 7.06 1d6bA9 TRP 10 HE1 -0.19 -0.14 0.03 -0.04 10.20 9.86 1d6bA9 TRP 10 HE3 0.02 0.08 -0.01 -0.04 7.59 7.65 1d6bA9 TRP 10 HZ2 -0.21 0.02 -0.05 -0.04 7.44 7.16 1d6bA9 TRP 10 HZ3 0.04 0.05 0.02 -0.04 7.13 7.20 1d6bA9 TRP 10 HH2 0.06 0.04 0.00 -0.04 7.19 7.25 1d6bA9 SER 11 H -0.36 0.10 0.11 -0.55 8.46 7.77 1d6bA9 SER 11 HA 0.11 0.00 0.31 -0.75 4.49 4.16 1d6bA9 SER 11 HB2 -0.30 -0.13 0.11 -0.04 3.95 3.59 1d6bA9 SER 11 HB3 -0.20 0.05 -0.16 -0.04 3.93 3.57 1d6bA9 HIS 12 H 0.04 0.13 -0.94 -0.55 8.41 7.10 1d6bA9 HIS 12 HA 0.03 0.12 0.75 -0.75 4.63 4.78 1d6bA9 HIS 12 HB2 -0.01 -0.00 -0.10 -0.04 3.26 3.11 1d6bA9 HIS 12 HB3 0.03 0.03 -0.15 -0.04 3.20 3.06 1d6bA9 HIS 12 HD2 0.05 0.08 0.01 -0.04 6.97 7.06 1d6bA9 HIS 12 HE1 0.04 -0.06 -0.01 -0.04 7.75 7.68 1d6bA9 SER 13 H 0.14 0.06 -0.04 -0.55 8.46 8.08 1d6bA9 SER 13 HA 0.14 -0.08 0.47 -0.75 4.49 4.26 1d6bA9 SER 13 HB2 0.10 0.52 0.50 -0.04 3.95 5.03 1d6bA9 SER 13 HB3 0.08 -0.10 0.30 -0.04 3.93 4.17 1d6bA9 GLY 14 H 0.12 0.29 0.18 -0.55 8.43 8.48 1d6bA9 GLY 14 HA2 0.10 0.41 1.02 -0.51 4.01 5.03 1d6bA9 GLY 14 HA3 0.07 0.00 0.41 -0.51 4.01 3.98 1d6bA9 VAL 15 H 0.05 0.56 0.21 -0.55 8.24 8.52 1d6bA9 VAL 15 HA 0.06 0.17 0.81 -0.75 4.13 4.42 1d6bA9 VAL 15 HB 0.00 -0.13 -0.14 -0.04 2.12 1.80 1d6bA9 VAL 15 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 1d6bA9 VAL 15 HG23 0.05 0.11 -0.31 -0.04 0.95 0.77 1d6bA9 CYS 16 H 0.02 0.23 0.12 -0.55 8.50 8.33 1d6bA9 CYS 16 HA 0.01 0.66 1.09 -0.75 4.58 5.59 1d6bA9 CYS 16 HB2 0.04 -0.05 0.08 -0.04 2.97 3.01 1d6bA9 CYS 16 HB3 0.03 -0.04 -0.03 -0.04 2.97 2.89 1d6bA9 ARG 17 H -0.01 0.42 0.21 -0.55 8.46 8.53 1d6bA9 ARG 17 HA -0.01 0.20 0.81 -0.75 4.34 4.60 1d6bA9 ARG 17 HB2 -0.02 -0.03 0.08 -0.04 1.90 1.89 1d6bA9 ARG 17 HB3 -0.02 0.09 0.02 -0.04 1.80 1.84 1d6bA9 ARG 17 HG2 -0.02 -0.07 -0.14 -0.04 1.67 1.40 1d6bA9 ARG 17 HG3 -0.03 0.03 -0.21 -0.04 1.67 1.43 1d6bA9 ARG 17 HD2 -0.04 -0.03 -0.23 -0.04 3.22 2.88 1d6bA9 ARG 17 HD3 -0.05 0.05 -0.10 -0.04 3.22 3.08 1d6bA9 ASP 18 H -0.01 0.16 0.11 -0.55 8.40 8.12 1d6bA9 ASP 18 HA -0.01 0.09 0.57 -0.75 4.63 4.53 1d6bA9 ASP 18 HB2 -0.01 0.02 0.14 -0.04 2.71 2.81 1d6bA9 ASP 18 HB3 -0.01 -0.03 -0.05 -0.04 2.70 2.57 1d6bA9 LYS 19 H -0.01 0.29 0.29 -0.55 8.42 8.43 1d6bA9 LYS 19 HA -0.02 0.06 0.34 -0.75 4.32 3.95 1d6bA9 LYS 19 HB2 -0.02 0.05 -0.03 -0.04 1.87 1.83 1d6bA9 LYS 19 HB3 -0.02 0.05 0.09 -0.04 1.79 1.87 1d6bA9 LYS 19 HG2 -0.01 0.05 0.09 -0.04 1.46 1.55 1d6bA9 LYS 19 HG3 -0.01 0.24 0.28 -0.04 1.46 1.93 1d6bA9 LYS 19 HD2 -0.01 -0.12 0.13 -0.04 1.69 1.65 1d6bA9 LYS 19 HD3 -0.01 -0.17 0.07 -0.04 1.68 1.53 1d6bA9 LYS 19 HE2 -0.01 0.05 0.04 -0.04 2.99 3.02 1d6bA9 LYS 19 HE3 -0.01 0.06 0.07 -0.04 2.99 3.07 1d6bA9 SER 20 H -0.01 0.02 -0.33 -0.55 8.46 7.59 1d6bA9 SER 20 HA -0.01 0.10 0.32 -0.75 4.49 4.14 1d6bA9 SER 20 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 1d6bA9 SER 20 HB3 -0.01 -0.02 -0.03 -0.04 3.93 3.83 1d6bA9 GLU 21 H -0.02 0.32 -1.30 -0.55 8.60 7.06 1d6bA9 GLU 21 HA -0.02 -0.03 0.46 -0.75 4.29 3.95 1d6bA9 GLU 21 HB2 -0.02 0.48 -0.01 -0.04 2.09 2.50 1d6bA9 GLU 21 HB3 -0.03 -0.09 -0.24 -0.04 1.99 1.59 1d6bA9 GLU 21 HG2 -0.02 0.00 0.06 -0.04 2.34 2.33 1d6bA9 GLU 21 HG3 -0.02 -0.11 -0.02 -0.04 2.34 2.14 1d6bA9 ARG 22 H -0.02 0.07 0.16 -0.55 8.46 8.12 1d6bA9 ARG 22 HA -0.02 0.26 0.79 -0.75 4.34 4.61 1d6bA9 ARG 22 HB2 -0.02 -0.04 0.11 -0.04 1.90 1.92 1d6bA9 ARG 22 HB3 -0.02 0.01 0.03 -0.04 1.80 1.78 1d6bA9 ARG 22 HG2 -0.01 0.10 -0.04 -0.04 1.67 1.67 1d6bA9 ARG 22 HG3 -0.01 0.01 -0.00 -0.04 1.67 1.62 1d6bA9 ARG 22 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1d6bA9 ARG 22 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1d6bA9 ASN 23 H -0.03 -0.00 -0.10 -0.55 8.53 7.85 1d6bA9 ASN 23 HA -0.03 0.25 0.84 -0.75 4.76 5.07 1d6bA9 ASN 23 HB2 -0.03 0.05 -0.05 -0.04 2.88 2.81 1d6bA9 ASN 23 HB3 -0.05 -0.03 0.13 -0.04 2.79 2.80 1d6bA9 ASN 23 HD21 -0.07 -0.02 0.03 -0.04 7.03 6.93 1d6bA9 ASN 23 HD22 -0.11 0.06 0.01 -0.04 7.74 7.66 1d6bA9 CYS 24 H -0.03 0.32 -0.39 -0.55 8.50 7.86 1d6bA9 CYS 24 HA -0.04 0.12 0.76 -0.75 4.58 4.67 1d6bA9 CYS 24 HB2 -0.03 -0.05 -0.32 -0.04 2.97 2.53 1d6bA9 CYS 24 HB3 -0.03 0.11 -0.04 -0.04 2.97 2.97 1d6bA9 LYS 25 H -0.02 0.12 -0.08 -0.55 8.42 7.89 1d6bA9 LYS 25 HA -0.02 0.17 0.34 -0.75 4.32 4.06 1d6bA9 LYS 25 HB2 0.01 -0.74 0.31 -0.04 1.87 1.41 1d6bA9 LYS 25 HB3 -0.00 0.20 0.06 -0.04 1.79 2.00 1d6bA9 LYS 25 HG2 0.00 0.11 0.01 -0.04 1.46 1.54 1d6bA9 LYS 25 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1d6bA9 LYS 25 HD2 0.06 -0.11 0.07 -0.04 1.69 1.67 1d6bA9 LYS 25 HD3 0.03 0.10 0.02 -0.04 1.68 1.78 1d6bA9 LYS 25 HE2 0.11 0.04 0.00 -0.04 2.99 3.11 1d6bA9 LYS 25 HE3 0.05 0.05 -0.00 -0.04 2.99 3.04 1d6bA9 PRO 26 HA -0.06 0.02 0.28 -0.51 4.44 4.18 1d6bA9 PRO 26 HB2 -0.06 -0.02 0.21 -0.04 2.28 2.37 1d6bA9 PRO 26 HB3 -0.07 0.01 0.09 -0.04 2.02 2.01 1d6bA9 PRO 26 HG2 -0.04 -0.00 0.10 -0.04 2.03 2.05 1d6bA9 PRO 26 HG3 -0.04 0.07 0.12 -0.04 2.03 2.14 1d6bA9 PRO 26 HD2 -0.03 -0.01 0.19 -0.04 3.68 3.80 1d6bA9 PRO 26 HD3 -0.03 0.42 0.28 -0.04 3.65 4.28 1d6bA9 MET 27 H -0.06 0.32 0.36 -0.55 8.47 8.54 1d6bA9 MET 27 HA -0.08 0.02 0.89 -0.75 4.52 4.59 1d6bA9 MET 27 HB2 -0.03 -0.16 0.03 -0.04 2.15 1.94 1d6bA9 MET 27 HB3 -0.05 0.03 0.03 -0.04 2.03 2.00 1d6bA9 MET 27 HG2 -0.08 -0.01 -0.02 -0.04 2.63 2.49 1d6bA9 MET 27 HG3 -0.03 -0.14 -0.14 -0.04 2.56 2.20 1d6bA9 MET 27 HE3 0.02 -0.04 -0.05 -0.04 2.10 1.99 1d6bA9 ALA 28 H -0.19 0.12 0.10 -0.55 8.40 7.88 1d6bA9 ALA 28 HA -0.35 0.07 0.46 -0.75 4.34 3.77 1d6bA9 ALA 28 HB3 -0.93 0.01 0.09 -0.04 1.41 0.54 1d6bA9 TRP 29 H -0.80 0.07 0.11 -0.55 7.97 6.80 1d6bA9 TRP 29 HA 0.00 -0.08 0.35 -0.75 4.62 4.14 1d6bA9 TRP 29 HB2 -0.01 0.14 0.02 -0.04 3.23 3.35 1d6bA9 TRP 29 HB3 0.05 0.03 0.04 -0.04 3.23 3.31 1d6bA9 TRP 29 HD1 -0.02 0.06 -0.12 -0.04 7.22 7.09 1d6bA9 TRP 29 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 1d6bA9 TRP 29 HE3 0.00 -0.02 0.05 -0.04 7.59 7.59 1d6bA9 TRP 29 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 1d6bA9 TRP 29 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.08 1d6bA9 TRP 29 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16 1d6bA9 THR 30 H 0.10 0.08 -0.04 -0.55 8.28 7.87 1d6bA9 THR 30 HA 0.13 -0.08 0.49 -0.75 4.39 4.18 1d6bA9 THR 30 HB 0.14 0.18 0.24 -0.04 4.32 4.84 1d6bA9 THR 30 HG23 -0.02 -0.05 -0.66 -0.04 1.22 0.46 1d6bA9 TYR 31 H 0.22 0.19 -0.57 -0.55 8.29 7.58 1d6bA9 TYR 31 HA -0.04 0.27 0.86 -0.75 4.56 4.90 1d6bA9 TYR 31 HB2 -0.03 0.14 0.06 -0.04 3.06 3.19 1d6bA9 TYR 31 HB3 -0.05 -0.15 -0.17 -0.04 2.98 2.58 1d6bA9 TYR 31 HD2 -0.12 -0.07 -0.16 -0.04 7.15 6.76 1d6bA9 TYR 31 HE2 -0.17 -0.04 -0.03 -0.04 6.85 6.58 1d6bA9 CYS 32 H -0.03 0.29 0.10 -0.55 8.50 8.32 1d6bA9 CYS 32 HA -0.00 0.10 0.82 -0.75 4.58 4.74 1d6bA9 CYS 32 HB2 0.02 0.13 -0.01 -0.04 2.97 3.06 1d6bA9 CYS 32 HB3 0.04 -0.17 0.08 -0.04 2.97 2.89 1d6bA9 GLU 33 H 0.14 0.15 0.13 -0.55 8.60 8.47 1d6bA9 GLU 33 HA 0.02 0.14 0.39 -0.75 4.29 4.08 1d6bA9 GLU 33 HB2 0.00 -0.00 0.03 -0.04 2.09 2.08 1d6bA9 GLU 33 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 1d6bA9 GLU 33 HG2 -0.06 0.05 0.04 -0.04 2.34 2.33 1d6bA9 GLU 33 HG3 0.07 -0.09 0.11 -0.04 2.34 2.38 1d6bA9 ASN 34 H 0.02 -0.03 -0.41 -0.55 8.53 7.56 1d6bA9 ASN 34 HA 0.02 0.23 0.88 -0.75 4.76 5.13 1d6bA9 ASN 34 HB2 0.01 0.04 -0.00 -0.04 2.88 2.89 1d6bA9 ASN 34 HB3 0.01 -0.11 0.06 -0.04 2.79 2.70 1d6bA9 ASN 34 HD21 0.01 0.05 -0.05 -0.04 7.03 6.99 1d6bA9 ASN 34 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 1d6bA9 ARG 35 H 0.03 0.24 0.12 -0.55 8.46 8.30 1d6bA9 ARG 35 HA 0.05 0.18 0.57 -0.75 4.34 4.39 1d6bA9 ARG 35 HB2 0.04 0.00 0.13 -0.04 1.90 2.03 1d6bA9 ARG 35 HB3 0.02 0.03 0.13 -0.04 1.80 1.94 1d6bA9 ARG 35 HG2 0.07 0.02 0.06 -0.04 1.67 1.77 1d6bA9 ARG 35 HG3 0.07 0.03 0.01 -0.04 1.67 1.73 1d6bA9 ARG 35 HD2 0.02 0.01 0.03 -0.04 3.22 3.23 1d6bA9 ARG 35 HD3 0.03 0.01 0.03 -0.04 3.22 3.24 1d6bA9 ASN 36 H 0.01 -0.13 -0.66 -0.55 8.53 7.21 1d6bA9 ASN 36 HA 0.00 0.26 0.82 -0.75 4.76 5.08 1d6bA9 ASN 36 HB2 0.00 -0.03 -0.14 -0.04 2.88 2.68 1d6bA9 ASN 36 HB3 0.00 -0.03 -0.06 -0.04 2.79 2.66 1d6bA9 ASN 36 HD21 -0.00 0.02 0.03 -0.04 7.03 7.03 1d6bA9 ASN 36 HD22 -0.00 -0.03 0.00 -0.04 7.74 7.67 1d6bA9 GLN 37 H 0.01 0.05 -0.12 -0.55 8.47 7.86 1d6bA9 GLN 37 HA -0.00 0.13 0.88 -0.75 4.36 4.61 1d6bA9 GLN 37 HB2 0.01 -0.15 0.01 -0.04 2.15 1.98 1d6bA9 GLN 37 HB3 0.01 0.00 -0.06 -0.04 2.02 1.93 1d6bA9 GLN 37 HG2 0.00 0.37 0.03 -0.04 2.40 2.76 1d6bA9 GLN 37 HG3 -0.00 -0.08 -0.24 -0.04 2.39 2.02 1d6bA9 GLN 37 HE21 0.02 0.03 -0.06 -0.04 6.97 6.92 1d6bA9 GLN 37 HE22 0.02 -0.12 -0.05 -0.04 7.69 7.50 1d6bA9 LYS 38 H -0.01 0.54 0.30 -0.55 8.42 8.70 1d6bA9 LYS 38 HA -0.01 0.22 0.88 -0.75 4.32 4.65 1d6bA9 LYS 38 HB2 -0.02 -0.05 -0.15 -0.04 1.87 1.61 1d6bA9 LYS 38 HB3 -0.03 0.07 0.02 -0.04 1.79 1.80 1d6bA9 LYS 38 HG2 -0.02 -0.08 -0.11 -0.04 1.46 1.21 1d6bA9 LYS 38 HG3 -0.02 -0.00 -0.18 -0.04 1.46 1.22 1d6bA9 LYS 38 HD2 -0.03 0.05 -0.03 -0.04 1.69 1.64 1d6bA9 LYS 38 HD3 -0.02 -0.06 0.04 -0.04 1.68 1.60 1d6bA9 LYS 38 HE2 -0.02 0.23 0.23 -0.04 2.99 3.38 1d6bA9 LYS 38 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.87 1d6bA9 CYS 39 H -0.02 0.24 0.13 -0.55 8.50 8.30 1d6bA9 CYS 39 HA 0.01 0.56 1.27 -0.75 4.58 5.66 1d6bA9 CYS 39 HB2 0.00 -0.20 -0.10 -0.04 2.97 2.63 1d6bA9 CYS 39 HB3 -0.01 0.15 0.14 -0.04 2.97 3.21 1d6bA9 CYS 40 H -0.00 0.21 0.01 -0.55 8.50 8.17 1d6bA9 CYS 40 HA -0.02 0.63 0.77 -0.75 4.58 5.21 1d6bA9 CYS 40 HB2 -0.01 -0.16 -0.05 -0.04 2.97 2.70 1d6bA9 CYS 40 HB3 -0.02 -0.11 -0.90 -0.04 2.97 1.90 1d6bA9 GLU 41 H 0.01 0.19 0.18 -0.55 8.60 8.43 1d6bA9 GLU 41 HA 0.03 0.16 0.38 -0.75 4.29 4.10 1d6bA9 GLU 41 HB2 0.03 -0.06 0.16 -0.04 2.09 2.18 1d6bA9 GLU 41 HB3 0.08 -0.00 0.06 -0.04 1.99 2.08 1d6bA9 GLU 41 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1d6bA9 GLU 41 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 1d6bA9 TYR 42 H 0.11 0.01 -0.08 -0.55 8.29 7.78 1d6bA9 TYR 42 HA 0.01 0.36 0.62 -0.75 4.56 4.80 1d6bA9 TYR 42 HB2 0.01 0.11 -0.12 -0.04 3.06 3.03 1d6bA9 TYR 42 HB3 0.01 -0.05 0.01 -0.04 2.98 2.90 1d6bA9 TYR 42 HD2 0.01 0.04 0.00 -0.04 7.15 7.16 1d6bA9 TYR 42 HE2 0.01 -0.00 -0.00 -0.04 6.85 6.81