============================================================================= 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 11.144 5.402 -3.405 -99.200 -91.000 PHE 4 1.000 8.692 4.257 1.920 -99.200 -91.000 TRP 10 1.040 -7.378 2.840 4.826 -99.200 -91.000 TRP6 10 1.020 -7.776 5.093 4.279 -99.200 -91.000 HIS 12 0.900 -9.075 0.745 -3.423 -99.200 -91.000 TRP 29 1.040 -3.657 -2.106 -8.872 -99.200 -91.000 TRP6 29 1.020 -1.666 -1.243 -9.796 -99.200 -91.000 TYR 31 0.840 -0.838 3.099 2.477 -99.200 -91.000 TYR 42 0.840 -14.138 -10.087 3.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA8 ILE 1 HA -0.11 -0.08 0.22 -0.75 4.18 3.46 1d6bA8 ILE 1 HB -0.08 -0.01 0.05 -0.04 1.89 1.80 1d6bA8 ILE 1 HG12 -0.30 -0.02 -0.20 -0.04 1.49 0.92 1d6bA8 ILE 1 HG13 -0.16 -0.02 0.00 -0.04 1.21 0.99 1d6bA8 ILE 1 HG23 -0.12 -0.01 -0.00 -0.04 0.93 0.76 1d6bA8 ILE 1 HD13 -0.04 -0.00 -0.02 -0.04 0.88 0.77 1d6bA8 MET 2 H -0.27 0.22 0.13 -0.55 8.47 8.00 1d6bA8 MET 2 HA -0.60 0.01 0.34 -0.75 4.52 3.52 1d6bA8 MET 2 HB2 -0.16 -0.00 -0.21 -0.04 2.15 1.75 1d6bA8 MET 2 HB3 -0.20 0.02 0.11 -0.04 2.03 1.92 1d6bA8 MET 2 HG2 -0.09 -0.00 -0.20 -0.04 2.63 2.29 1d6bA8 MET 2 HG3 -0.13 0.49 -0.74 -0.04 2.56 2.14 1d6bA8 MET 2 HE3 -0.01 -0.00 -0.08 -0.04 2.10 1.96 1d6bA8 PHE 3 H -0.44 0.13 -0.05 -0.55 8.34 7.42 1d6bA8 PHE 3 HA -0.14 0.25 0.92 -0.75 4.62 4.90 1d6bA8 PHE 3 HB2 -1.27 -0.14 0.20 -0.04 3.15 1.90 1d6bA8 PHE 3 HB3 -0.43 0.05 0.09 -0.04 3.06 2.73 1d6bA8 PHE 3 HD2 -0.29 0.06 -0.05 -0.04 7.28 6.96 1d6bA8 PHE 3 HE2 -0.06 0.02 -0.06 -0.04 7.38 7.24 1d6bA8 PHE 3 HZ -0.04 0.01 -0.06 -0.04 7.32 7.19 1d6bA8 PHE 4 H -1.17 0.14 0.09 -0.55 8.34 6.85 1d6bA8 PHE 4 HA 0.16 0.08 0.63 -0.75 4.62 4.74 1d6bA8 PHE 4 HB2 0.17 0.04 0.12 -0.04 3.15 3.44 1d6bA8 PHE 4 HB3 0.14 0.04 0.08 -0.04 3.06 3.28 1d6bA8 PHE 4 HD2 0.12 0.03 0.07 -0.04 7.28 7.46 1d6bA8 PHE 4 HE2 0.04 0.03 0.03 -0.04 7.38 7.44 1d6bA8 PHE 4 HZ 0.06 0.02 0.03 -0.04 7.32 7.39 1d6bA8 GLU 5 H 0.12 0.22 0.10 -0.55 8.60 8.49 1d6bA8 GLU 5 HA -0.09 0.00 0.20 -0.75 4.29 3.64 1d6bA8 GLU 5 HB2 0.02 -0.03 -0.61 -0.04 2.09 1.43 1d6bA8 GLU 5 HB3 -0.05 0.04 0.10 -0.04 1.99 2.04 1d6bA8 GLU 5 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1d6bA8 GLU 5 HG3 0.15 0.04 0.17 -0.04 2.34 2.65 1d6bA8 MET 6 H -0.11 0.03 0.01 -0.55 8.47 7.85 1d6bA8 MET 6 HA -0.01 0.16 0.40 -0.75 4.52 4.32 1d6bA8 MET 6 HB2 0.04 0.03 -0.06 -0.04 2.15 2.12 1d6bA8 MET 6 HB3 0.04 -0.12 0.10 -0.04 2.03 2.01 1d6bA8 MET 6 HG2 0.09 0.09 0.01 -0.04 2.63 2.78 1d6bA8 MET 6 HG3 0.07 0.09 0.04 -0.04 2.56 2.72 1d6bA8 MET 6 HE3 0.57 0.04 -0.01 -0.04 2.10 2.66 1d6bA8 GLN 7 H -0.12 0.03 0.01 -0.55 8.47 7.84 1d6bA8 GLN 7 HA -0.25 0.15 0.62 -0.75 4.36 4.13 1d6bA8 GLN 7 HB2 0.15 0.19 -0.24 -0.04 2.15 2.20 1d6bA8 GLN 7 HB3 -0.01 0.02 -0.02 -0.04 2.02 1.97 1d6bA8 GLN 7 HG2 -0.03 0.20 -0.23 -0.04 2.40 2.31 1d6bA8 GLN 7 HG3 0.08 -0.26 -0.70 -0.04 2.39 1.48 1d6bA8 GLN 7 HE21 0.06 -0.01 -0.05 -0.04 6.97 6.92 1d6bA8 GLN 7 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.60 1d6bA8 ALA 8 H -0.45 0.19 0.08 -0.55 8.40 7.67 1d6bA8 ALA 8 HA -0.27 0.05 0.43 -0.75 4.34 3.80 1d6bA8 ALA 8 HB3 -2.27 -0.02 0.14 -0.04 1.41 -0.77 1d6bA8 CYS 9 H -0.10 0.26 0.30 -0.55 8.50 8.41 1d6bA8 CYS 9 HA 0.04 0.26 0.49 -0.75 4.58 4.62 1d6bA8 CYS 9 HB2 0.15 0.19 0.12 -0.04 2.97 3.38 1d6bA8 CYS 9 HB3 0.15 -0.05 -0.08 -0.04 2.97 2.95 1d6bA8 TRP 10 H -0.99 -0.01 -0.33 -0.55 7.97 6.08 1d6bA8 TRP 10 HA 0.03 0.17 0.64 -0.75 4.62 4.71 1d6bA8 TRP 10 HB2 0.01 0.08 -0.06 -0.04 3.23 3.23 1d6bA8 TRP 10 HB3 0.01 0.06 0.07 -0.04 3.23 3.33 1d6bA8 TRP 10 HD1 0.04 0.03 0.01 -0.04 7.22 7.26 1d6bA8 TRP 10 HE1 0.11 0.07 0.03 -0.04 10.20 10.36 1d6bA8 TRP 10 HE3 -0.00 0.07 -0.04 -0.04 7.59 7.58 1d6bA8 TRP 10 HZ2 0.14 0.04 0.01 -0.04 7.44 7.59 1d6bA8 TRP 10 HZ3 0.00 0.05 0.01 -0.04 7.13 7.15 1d6bA8 TRP 10 HH2 0.04 0.04 0.02 -0.04 7.19 7.25 1d6bA8 SER 11 H -0.56 0.03 -0.09 -0.55 8.46 7.29 1d6bA8 SER 11 HA 0.03 0.07 0.35 -0.75 4.49 4.19 1d6bA8 SER 11 HB2 -0.59 -0.11 0.12 -0.04 3.95 3.32 1d6bA8 SER 11 HB3 -0.59 0.11 -0.06 -0.04 3.93 3.35 1d6bA8 HIS 12 H -0.16 -0.02 -0.85 -0.55 8.41 6.83 1d6bA8 HIS 12 HA 0.01 0.14 0.72 -0.75 4.63 4.74 1d6bA8 HIS 12 HB2 -0.01 0.02 -0.08 -0.04 3.26 3.15 1d6bA8 HIS 12 HB3 0.02 0.02 -0.01 -0.04 3.20 3.19 1d6bA8 HIS 12 HD2 -0.05 0.10 -0.10 -0.04 6.97 6.87 1d6bA8 HIS 12 HE1 -0.06 -0.05 -0.07 -0.04 7.75 7.53 1d6bA8 SER 13 H 0.10 0.01 -0.35 -0.55 8.46 7.67 1d6bA8 SER 13 HA 0.11 -0.05 0.47 -0.75 4.49 4.26 1d6bA8 SER 13 HB2 0.11 -0.06 -0.06 -0.04 3.95 3.89 1d6bA8 SER 13 HB3 0.13 0.34 0.23 -0.04 3.93 4.58 1d6bA8 GLY 14 H 0.10 0.15 0.23 -0.55 8.43 8.36 1d6bA8 GLY 14 HA2 0.05 0.57 1.03 -0.51 4.01 5.15 1d6bA8 GLY 14 HA3 0.07 -0.03 0.37 -0.51 4.01 3.91 1d6bA8 VAL 15 H 0.02 0.50 0.22 -0.55 8.24 8.43 1d6bA8 VAL 15 HA -0.03 0.14 0.79 -0.75 4.13 4.28 1d6bA8 VAL 15 HB -0.04 0.08 -0.15 -0.04 2.12 1.97 1d6bA8 VAL 15 HG13 -0.04 -0.00 -0.04 -0.04 0.97 0.84 1d6bA8 VAL 15 HG23 -0.23 0.05 -0.21 -0.04 0.95 0.52 1d6bA8 CYS 16 H -0.01 0.20 0.13 -0.55 8.50 8.26 1d6bA8 CYS 16 HA 0.01 0.74 1.18 -0.75 4.58 5.76 1d6bA8 CYS 16 HB2 0.01 -0.05 0.12 -0.04 2.97 3.00 1d6bA8 CYS 16 HB3 0.00 -0.05 -0.00 -0.04 2.97 2.88 1d6bA8 ARG 17 H 0.00 0.37 0.12 -0.55 8.46 8.40 1d6bA8 ARG 17 HA -0.00 0.23 0.90 -0.75 4.34 4.72 1d6bA8 ARG 17 HB2 0.00 -0.13 0.18 -0.04 1.90 1.91 1d6bA8 ARG 17 HB3 -0.00 0.08 0.04 -0.04 1.80 1.88 1d6bA8 ARG 17 HG2 0.00 -0.03 -0.15 -0.04 1.67 1.44 1d6bA8 ARG 17 HG3 0.00 0.00 -0.12 -0.04 1.67 1.51 1d6bA8 ARG 17 HD2 -0.00 0.09 -0.21 -0.04 3.22 3.06 1d6bA8 ARG 17 HD3 0.01 -0.01 -0.14 -0.04 3.22 3.04 1d6bA8 ASP 18 H -0.00 0.13 0.18 -0.55 8.40 8.16 1d6bA8 ASP 18 HA -0.00 0.17 0.57 -0.75 4.63 4.61 1d6bA8 ASP 18 HB2 -0.00 -0.09 -0.01 -0.04 2.71 2.56 1d6bA8 ASP 18 HB3 -0.00 0.12 0.10 -0.04 2.70 2.88 1d6bA8 LYS 19 H -0.00 0.33 0.26 -0.55 8.42 8.45 1d6bA8 LYS 19 HA -0.00 0.04 0.32 -0.75 4.32 3.92 1d6bA8 LYS 19 HB2 -0.00 0.01 0.14 -0.04 1.87 1.98 1d6bA8 LYS 19 HB3 -0.00 0.24 0.16 -0.04 1.79 2.14 1d6bA8 LYS 19 HG2 -0.00 0.01 -0.04 -0.04 1.46 1.39 1d6bA8 LYS 19 HG3 -0.00 0.05 0.05 -0.04 1.46 1.52 1d6bA8 LYS 19 HD2 -0.00 -0.21 0.09 -0.04 1.69 1.53 1d6bA8 LYS 19 HD3 -0.00 0.07 -0.61 -0.04 1.68 1.10 1d6bA8 LYS 19 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 1d6bA8 LYS 19 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1d6bA8 SER 20 H -0.00 -0.11 -1.68 -0.55 8.46 6.12 1d6bA8 SER 20 HA -0.00 0.23 0.71 -0.75 4.49 4.68 1d6bA8 SER 20 HB2 -0.00 -0.06 -0.25 -0.04 3.95 3.59 1d6bA8 SER 20 HB3 -0.00 -0.05 -0.08 -0.04 3.93 3.76 1d6bA8 GLU 21 H -0.00 0.68 0.16 -0.55 8.60 8.89 1d6bA8 GLU 21 HA 0.00 -0.05 0.37 -0.75 4.29 3.86 1d6bA8 GLU 21 HB2 0.00 0.14 0.15 -0.04 2.09 2.34 1d6bA8 GLU 21 HB3 0.00 -0.03 -0.04 -0.04 1.99 1.88 1d6bA8 GLU 21 HG2 0.01 -0.12 0.12 -0.04 2.34 2.31 1d6bA8 GLU 21 HG3 0.00 -0.01 0.03 -0.04 2.34 2.33 1d6bA8 ARG 22 H 0.00 0.06 0.19 -0.55 8.46 8.16 1d6bA8 ARG 22 HA 0.00 0.26 0.68 -0.75 4.34 4.52 1d6bA8 ARG 22 HB2 0.00 -0.07 0.15 -0.04 1.90 1.94 1d6bA8 ARG 22 HB3 0.01 0.03 0.02 -0.04 1.80 1.81 1d6bA8 ARG 22 HG2 0.00 0.11 0.05 -0.04 1.67 1.79 1d6bA8 ARG 22 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 1d6bA8 ARG 22 HD2 0.00 0.03 0.06 -0.04 3.22 3.27 1d6bA8 ARG 22 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 1d6bA8 ASN 23 H 0.01 -0.05 -0.17 -0.55 8.53 7.77 1d6bA8 ASN 23 HA 0.01 0.26 0.64 -0.75 4.76 4.92 1d6bA8 ASN 23 HB2 0.01 0.03 -0.19 -0.04 2.88 2.70 1d6bA8 ASN 23 HB3 0.02 -0.04 0.08 -0.04 2.79 2.81 1d6bA8 ASN 23 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 1d6bA8 ASN 23 HD22 0.03 -0.06 0.17 -0.04 7.74 7.84 1d6bA8 CYS 24 H 0.01 0.27 -0.31 -0.55 8.50 7.92 1d6bA8 CYS 24 HA 0.02 0.13 0.72 -0.75 4.58 4.69 1d6bA8 CYS 24 HB2 0.01 -0.13 -0.08 -0.04 2.97 2.73 1d6bA8 CYS 24 HB3 0.00 0.12 -0.03 -0.04 2.97 3.02 1d6bA8 LYS 25 H 0.03 0.14 0.07 -0.55 8.42 8.11 1d6bA8 LYS 25 HA 0.01 0.22 0.57 -0.75 4.32 4.36 1d6bA8 LYS 25 HB2 0.03 -0.14 0.14 -0.04 1.87 1.86 1d6bA8 LYS 25 HB3 0.02 0.11 0.04 -0.04 1.79 1.91 1d6bA8 LYS 25 HG2 0.04 0.08 0.01 -0.04 1.46 1.55 1d6bA8 LYS 25 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 1d6bA8 LYS 25 HD2 0.06 -0.20 0.21 -0.04 1.69 1.72 1d6bA8 LYS 25 HD3 0.08 0.14 0.09 -0.04 1.68 1.94 1d6bA8 LYS 25 HE2 0.06 0.20 0.12 -0.04 2.99 3.32 1d6bA8 LYS 25 HE3 0.12 -0.21 0.09 -0.04 2.99 2.95 1d6bA8 PRO 26 HA -0.02 0.00 0.25 -0.51 4.44 4.16 1d6bA8 PRO 26 HB2 -0.04 -0.01 0.16 -0.04 2.28 2.35 1d6bA8 PRO 26 HB3 -0.05 0.02 0.05 -0.04 2.02 2.00 1d6bA8 PRO 26 HG2 -0.02 0.02 0.09 -0.04 2.03 2.07 1d6bA8 PRO 26 HG3 -0.02 0.05 0.06 -0.04 2.03 2.09 1d6bA8 PRO 26 HD2 -0.01 0.03 0.22 -0.04 3.68 3.89 1d6bA8 PRO 26 HD3 -0.01 0.59 0.36 -0.04 3.65 4.55 1d6bA8 MET 27 H -0.02 0.34 0.30 -0.55 8.47 8.54 1d6bA8 MET 27 HA -0.02 0.09 0.84 -0.75 4.52 4.68 1d6bA8 MET 27 HB2 0.02 -0.21 -0.33 -0.04 2.15 1.60 1d6bA8 MET 27 HB3 0.02 0.33 -0.13 -0.04 2.03 2.20 1d6bA8 MET 27 HG2 0.03 0.14 -0.13 -0.04 2.63 2.64 1d6bA8 MET 27 HG3 0.03 -0.04 -0.12 -0.04 2.56 2.39 1d6bA8 MET 27 HE3 0.08 0.02 -0.11 -0.04 2.10 2.05 1d6bA8 ALA 28 H -0.15 0.18 -0.12 -0.55 8.40 7.77 1d6bA8 ALA 28 HA -0.26 0.03 0.27 -0.75 4.34 3.61 1d6bA8 ALA 28 HB3 -0.85 0.01 0.09 -0.04 1.41 0.61 1d6bA8 TRP 29 H -0.77 0.05 0.11 -0.55 7.97 6.81 1d6bA8 TRP 29 HA -0.03 -0.06 0.35 -0.75 4.62 4.13 1d6bA8 TRP 29 HB2 -0.13 0.15 -0.01 -0.04 3.23 3.20 1d6bA8 TRP 29 HB3 -0.08 -0.01 0.05 -0.04 3.23 3.16 1d6bA8 TRP 29 HD1 -0.09 0.06 -0.16 -0.04 7.22 7.00 1d6bA8 TRP 29 HE1 -0.04 0.01 -0.03 -0.04 10.20 10.10 1d6bA8 TRP 29 HE3 -0.03 -0.00 0.05 -0.04 7.59 7.56 1d6bA8 TRP 29 HZ2 -0.02 0.00 -0.00 -0.04 7.44 7.38 1d6bA8 TRP 29 HZ3 -0.02 0.02 0.01 -0.04 7.13 7.10 1d6bA8 TRP 29 HH2 -0.02 0.01 0.00 -0.04 7.19 7.14 1d6bA8 THR 30 H 0.10 0.05 0.04 -0.55 8.28 7.92 1d6bA8 THR 30 HA 0.08 0.02 0.50 -0.75 4.39 4.24 1d6bA8 THR 30 HB 0.20 0.10 0.28 -0.04 4.32 4.86 1d6bA8 THR 30 HG23 0.07 -0.06 -0.44 -0.04 1.22 0.75 1d6bA8 TYR 31 H 0.41 0.44 0.20 -0.55 8.29 8.79 1d6bA8 TYR 31 HA 0.05 0.21 0.88 -0.75 4.56 4.95 1d6bA8 TYR 31 HB2 0.09 0.10 0.07 -0.04 3.06 3.28 1d6bA8 TYR 31 HB3 0.08 -0.19 -0.10 -0.04 2.98 2.73 1d6bA8 TYR 31 HD2 0.09 -0.01 -0.02 -0.04 7.15 7.18 1d6bA8 TYR 31 HE2 0.13 -0.04 -0.12 -0.04 6.85 6.78 1d6bA8 CYS 32 H 0.06 0.18 0.10 -0.55 8.50 8.29 1d6bA8 CYS 32 HA 0.01 0.14 0.75 -0.75 4.58 4.73 1d6bA8 CYS 32 HB2 0.03 0.05 -0.15 -0.04 2.97 2.86 1d6bA8 CYS 32 HB3 -0.01 0.24 0.01 -0.04 2.97 3.17 1d6bA8 GLU 33 H -0.04 0.11 0.12 -0.55 8.60 8.25 1d6bA8 GLU 33 HA -0.15 0.15 0.53 -0.75 4.29 4.07 1d6bA8 GLU 33 HB2 -0.04 -0.03 0.07 -0.04 2.09 2.05 1d6bA8 GLU 33 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 1d6bA8 GLU 33 HG2 -0.04 0.04 0.02 -0.04 2.34 2.32 1d6bA8 GLU 33 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.27 1d6bA8 ASN 34 H -0.04 0.02 0.02 -0.55 8.53 7.98 1d6bA8 ASN 34 HA -0.04 0.20 0.75 -0.75 4.76 4.92 1d6bA8 ASN 34 HB2 -0.03 0.08 0.06 -0.04 2.88 2.95 1d6bA8 ASN 34 HB3 -0.02 -0.06 0.13 -0.04 2.79 2.80 1d6bA8 ASN 34 HD21 -0.03 0.09 0.08 -0.04 7.03 7.12 1d6bA8 ASN 34 HD22 -0.03 0.07 0.01 -0.04 7.74 7.75 1d6bA8 ARG 35 H -0.04 0.21 0.14 -0.55 8.46 8.21 1d6bA8 ARG 35 HA -0.02 0.19 0.51 -0.75 4.34 4.27 1d6bA8 ARG 35 HB2 -0.06 -0.01 0.14 -0.04 1.90 1.93 1d6bA8 ARG 35 HB3 -0.05 0.02 0.13 -0.04 1.80 1.87 1d6bA8 ARG 35 HG2 -0.07 0.03 -0.00 -0.04 1.67 1.59 1d6bA8 ARG 35 HG3 -0.14 0.01 0.04 -0.04 1.67 1.54 1d6bA8 ARG 35 HD2 -0.01 0.02 0.13 -0.04 3.22 3.32 1d6bA8 ARG 35 HD3 -0.03 -0.01 0.03 -0.04 3.22 3.17 1d6bA8 ASN 36 H -0.02 -0.17 -0.74 -0.55 8.53 7.06 1d6bA8 ASN 36 HA -0.01 0.25 0.82 -0.75 4.76 5.07 1d6bA8 ASN 36 HB2 -0.02 -0.03 -0.15 -0.04 2.88 2.64 1d6bA8 ASN 36 HB3 -0.01 -0.02 -0.08 -0.04 2.79 2.63 1d6bA8 ASN 36 HD21 -0.01 0.14 0.09 -0.04 7.03 7.21 1d6bA8 ASN 36 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 1d6bA8 GLN 37 H -0.01 -0.06 -0.10 -0.55 8.47 7.76 1d6bA8 GLN 37 HA -0.00 0.16 0.90 -0.75 4.36 4.67 1d6bA8 GLN 37 HB2 -0.01 -0.15 0.04 -0.04 2.15 1.98 1d6bA8 GLN 37 HB3 -0.00 -0.02 -0.03 -0.04 2.02 1.92 1d6bA8 GLN 37 HG2 -0.00 0.47 -0.01 -0.04 2.40 2.82 1d6bA8 GLN 37 HG3 -0.01 -0.10 -0.19 -0.04 2.39 2.04 1d6bA8 GLN 37 HE21 -0.01 -0.20 -0.15 -0.04 6.97 6.56 1d6bA8 GLN 37 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1d6bA8 LYS 38 H 0.00 0.49 0.17 -0.55 8.42 8.53 1d6bA8 LYS 38 HA 0.01 0.21 0.77 -0.75 4.32 4.55 1d6bA8 LYS 38 HB2 0.00 -0.07 -0.20 -0.04 1.87 1.57 1d6bA8 LYS 38 HB3 0.00 0.04 -0.03 -0.04 1.79 1.76 1d6bA8 LYS 38 HG2 0.00 0.07 -0.22 -0.04 1.46 1.27 1d6bA8 LYS 38 HG3 -0.00 -0.08 -0.21 -0.04 1.46 1.13 1d6bA8 LYS 38 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.59 1d6bA8 LYS 38 HD3 -0.00 0.10 0.03 -0.04 1.68 1.76 1d6bA8 LYS 38 HE2 -0.00 0.03 -0.37 -0.04 2.99 2.60 1d6bA8 LYS 38 HE3 -0.00 -0.01 -0.16 -0.04 2.99 2.78 1d6bA8 CYS 39 H 0.02 0.20 0.08 -0.55 8.50 8.25 1d6bA8 CYS 39 HA 0.02 0.65 1.27 -0.75 4.58 5.77 1d6bA8 CYS 39 HB2 0.06 -0.17 -0.13 -0.04 2.97 2.69 1d6bA8 CYS 39 HB3 0.05 0.15 0.03 -0.04 2.97 3.16 1d6bA8 CYS 40 H 0.02 0.27 0.07 -0.55 8.50 8.32 1d6bA8 CYS 40 HA 0.01 0.24 0.94 -0.75 4.58 5.02 1d6bA8 CYS 40 HB2 0.02 -0.02 -0.09 -0.04 2.97 2.83 1d6bA8 CYS 40 HB3 0.03 -0.15 0.10 -0.04 2.97 2.91 1d6bA8 GLU 41 H 0.04 0.30 0.17 -0.55 8.60 8.57 1d6bA8 GLU 41 HA 0.08 0.15 0.42 -0.75 4.29 4.18 1d6bA8 GLU 41 HB2 0.06 -0.04 0.17 -0.04 2.09 2.24 1d6bA8 GLU 41 HB3 0.11 -0.04 0.05 -0.04 1.99 2.07 1d6bA8 GLU 41 HG2 0.05 0.04 0.02 -0.04 2.34 2.41 1d6bA8 GLU 41 HG3 0.05 -0.04 0.01 -0.04 2.34 2.32 1d6bA8 TYR 42 H 0.14 -0.02 -0.06 -0.55 8.29 7.80 1d6bA8 TYR 42 HA 0.03 0.31 0.50 -0.75 4.56 4.65 1d6bA8 TYR 42 HB2 0.02 0.03 -0.22 -0.04 3.06 2.86 1d6bA8 TYR 42 HB3 0.02 -0.03 0.02 -0.04 2.98 2.95 1d6bA8 TYR 42 HD2 0.03 0.07 -0.01 -0.04 7.15 7.19 1d6bA8 TYR 42 HE2 0.03 -0.00 -0.00 -0.04 6.85 6.83