============================================================================= 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 5.650 0.444 0.971 -99.200 -91.000 PHE 4 1.000 7.268 5.951 -4.257 -99.200 -91.000 TRP 10 1.040 -6.624 0.931 6.065 -99.200 -91.000 TRP6 10 1.020 -6.386 3.256 5.801 -99.200 -91.000 HIS 12 0.900 -8.180 0.090 -3.941 -99.200 -91.000 TRP 29 1.040 -4.066 -1.581 -9.033 -99.200 -91.000 TRP6 29 1.020 -2.060 -0.705 -9.913 -99.200 -91.000 TYR 31 0.840 -1.263 2.622 2.944 -99.200 -91.000 TYR 42 0.840 -12.634 -13.455 2.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d6bA2 ILE 1 HA -0.04 -0.01 0.13 -0.75 4.18 3.50 1d6bA2 ILE 1 HB -0.04 -0.20 0.17 -0.04 1.89 1.78 1d6bA2 ILE 1 HG12 -0.02 0.03 0.03 -0.04 1.49 1.49 1d6bA2 ILE 1 HG13 0.00 0.02 0.00 -0.04 1.21 1.19 1d6bA2 ILE 1 HG23 -0.00 0.01 0.03 -0.04 0.93 0.93 1d6bA2 ILE 1 HD13 -0.01 0.06 -0.21 -0.04 0.88 0.67 1d6bA2 MET 2 H -0.08 0.10 0.04 -0.55 8.47 7.98 1d6bA2 MET 2 HA -0.23 0.03 0.35 -0.75 4.52 3.91 1d6bA2 MET 2 HB2 -0.09 -0.03 0.19 -0.04 2.15 2.18 1d6bA2 MET 2 HB3 -0.14 0.02 0.22 -0.04 2.03 2.09 1d6bA2 MET 2 HG2 -0.06 -0.01 0.06 -0.04 2.63 2.57 1d6bA2 MET 2 HG3 -0.07 0.04 0.04 -0.04 2.56 2.54 1d6bA2 MET 2 HE3 0.02 0.01 -0.02 -0.04 2.10 2.08 1d6bA2 PHE 3 H -0.73 0.35 0.44 -0.55 8.34 7.85 1d6bA2 PHE 3 HA -0.17 0.14 0.74 -0.75 4.62 4.57 1d6bA2 PHE 3 HB2 -0.22 0.15 -0.25 -0.04 3.15 2.79 1d6bA2 PHE 3 HB3 -0.22 -0.23 0.22 -0.04 3.06 2.79 1d6bA2 PHE 3 HD2 -0.06 -0.02 -0.10 -0.04 7.28 7.07 1d6bA2 PHE 3 HE2 -0.06 -0.02 -0.02 -0.04 7.38 7.24 1d6bA2 PHE 3 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1d6bA2 PHE 4 H 0.44 0.10 0.10 -0.55 8.34 8.42 1d6bA2 PHE 4 HA 0.09 -0.00 0.35 -0.75 4.62 4.31 1d6bA2 PHE 4 HB2 0.12 0.30 0.59 -0.04 3.15 4.13 1d6bA2 PHE 4 HB3 0.08 -0.01 0.10 -0.04 3.06 3.20 1d6bA2 PHE 4 HD2 0.07 -0.01 -0.00 -0.04 7.28 7.30 1d6bA2 PHE 4 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.34 1d6bA2 PHE 4 HZ 0.04 -0.01 -0.05 -0.04 7.32 7.26 1d6bA2 GLU 5 H 0.18 0.07 0.06 -0.55 8.60 8.37 1d6bA2 GLU 5 HA -0.09 -0.04 0.20 -0.75 4.29 3.60 1d6bA2 GLU 5 HB2 -0.01 0.03 0.00 -0.04 2.09 2.07 1d6bA2 GLU 5 HB3 -0.25 -0.00 0.05 -0.04 1.99 1.75 1d6bA2 GLU 5 HG2 -0.70 0.02 0.03 -0.04 2.34 1.64 1d6bA2 GLU 5 HG3 -0.19 -0.03 0.08 -0.04 2.34 2.15 1d6bA2 MET 6 H 0.27 -0.06 -0.44 -0.55 8.47 7.69 1d6bA2 MET 6 HA 0.23 0.16 0.33 -0.75 4.52 4.48 1d6bA2 MET 6 HB2 0.14 0.01 -0.23 -0.04 2.15 2.02 1d6bA2 MET 6 HB3 0.16 -0.08 -0.02 -0.04 2.03 2.05 1d6bA2 MET 6 HG2 0.20 0.10 0.02 -0.04 2.63 2.91 1d6bA2 MET 6 HG3 0.04 0.06 -0.06 -0.04 2.56 2.57 1d6bA2 MET 6 HE3 -0.20 0.04 0.03 -0.04 2.10 1.94 1d6bA2 GLN 7 H 0.11 -0.07 -0.21 -0.55 8.47 7.75 1d6bA2 GLN 7 HA -0.06 0.17 0.67 -0.75 4.36 4.40 1d6bA2 GLN 7 HB2 0.18 -0.05 -0.31 -0.04 2.15 1.93 1d6bA2 GLN 7 HB3 0.08 0.10 -0.05 -0.04 2.02 2.11 1d6bA2 GLN 7 HG2 0.07 0.08 -0.15 -0.04 2.40 2.37 1d6bA2 GLN 7 HG3 0.01 0.01 -0.08 -0.04 2.39 2.29 1d6bA2 GLN 7 HE21 -0.03 -0.01 -0.00 -0.04 6.97 6.88 1d6bA2 GLN 7 HE22 -0.03 -0.05 0.02 -0.04 7.69 7.59 1d6bA2 ALA 8 H -0.91 0.22 -0.02 -0.55 8.40 7.14 1d6bA2 ALA 8 HA -2.22 0.16 0.35 -0.75 4.34 1.87 1d6bA2 ALA 8 HB3 -3.25 -0.01 0.07 -0.04 1.41 -1.81 1d6bA2 CYS 9 H -0.77 0.60 0.33 -0.55 8.50 8.11 1d6bA2 CYS 9 HA -0.21 0.23 0.33 -0.75 4.58 4.17 1d6bA2 CYS 9 HB2 -0.11 0.04 -0.12 -0.04 2.97 2.73 1d6bA2 CYS 9 HB3 0.01 -0.12 -0.12 -0.04 2.97 2.69 1d6bA2 TRP 10 H -1.19 -0.02 -0.39 -0.55 7.97 5.83 1d6bA2 TRP 10 HA -0.00 0.13 0.42 -0.75 4.62 4.42 1d6bA2 TRP 10 HB2 -0.02 0.07 -0.09 -0.04 3.23 3.15 1d6bA2 TRP 10 HB3 -0.01 0.05 0.05 -0.04 3.23 3.27 1d6bA2 TRP 10 HD1 -0.02 0.02 -0.02 -0.04 7.22 7.17 1d6bA2 TRP 10 HE1 0.03 -0.03 -0.02 -0.04 10.20 10.13 1d6bA2 TRP 10 HE3 -0.02 0.08 -0.06 -0.04 7.59 7.55 1d6bA2 TRP 10 HZ2 0.18 0.02 -0.03 -0.04 7.44 7.57 1d6bA2 TRP 10 HZ3 0.02 0.05 -0.00 -0.04 7.13 7.15 1d6bA2 TRP 10 HH2 0.12 0.04 0.00 -0.04 7.19 7.30 1d6bA2 SER 11 H -0.50 0.05 -0.23 -0.55 8.46 7.24 1d6bA2 SER 11 HA 0.06 0.02 0.36 -0.75 4.49 4.17 1d6bA2 SER 11 HB2 -0.23 -0.12 0.06 -0.04 3.95 3.62 1d6bA2 SER 11 HB3 -0.34 0.18 -0.09 -0.04 3.93 3.64 1d6bA2 HIS 12 H -0.08 0.24 -0.70 -0.55 8.41 7.32 1d6bA2 HIS 12 HA -0.02 0.11 0.74 -0.75 4.63 4.72 1d6bA2 HIS 12 HB2 -0.11 0.06 0.04 -0.04 3.26 3.20 1d6bA2 HIS 12 HB3 -0.02 0.02 0.11 -0.04 3.20 3.26 1d6bA2 HIS 12 HD2 0.02 -0.03 0.05 -0.04 6.97 6.96 1d6bA2 HIS 12 HE1 0.03 -0.14 -0.03 -0.04 7.75 7.58 1d6bA2 SER 13 H 0.06 0.35 -0.47 -0.55 8.46 7.86 1d6bA2 SER 13 HA 0.09 -0.03 0.41 -0.75 4.49 4.21 1d6bA2 SER 13 HB2 0.06 -0.05 -0.14 -0.04 3.95 3.78 1d6bA2 SER 13 HB3 0.08 0.05 0.22 -0.04 3.93 4.24 1d6bA2 GLY 14 H 0.08 0.12 0.03 -0.55 8.43 8.11 1d6bA2 GLY 14 HA2 0.06 0.71 1.05 -0.51 4.01 5.32 1d6bA2 GLY 14 HA3 0.03 -0.03 0.31 -0.51 4.01 3.81 1d6bA2 VAL 15 H 0.01 0.57 0.19 -0.55 8.24 8.46 1d6bA2 VAL 15 HA 0.04 0.12 0.79 -0.75 4.13 4.33 1d6bA2 VAL 15 HB -0.05 -0.15 -0.11 -0.04 2.12 1.77 1d6bA2 VAL 15 HG13 -0.05 -0.00 -0.08 -0.04 0.97 0.79 1d6bA2 VAL 15 HG23 -0.05 0.03 -0.31 -0.04 0.95 0.57 1d6bA2 CYS 16 H 0.03 0.19 0.09 -0.55 8.50 8.27 1d6bA2 CYS 16 HA 0.02 0.64 1.15 -0.75 4.58 5.63 1d6bA2 CYS 16 HB2 0.09 -0.02 0.17 -0.04 2.97 3.17 1d6bA2 CYS 16 HB3 0.07 -0.05 0.03 -0.04 2.97 2.98 1d6bA2 ARG 17 H -0.00 0.46 0.16 -0.55 8.46 8.53 1d6bA2 ARG 17 HA -0.00 0.19 0.93 -0.75 4.34 4.70 1d6bA2 ARG 17 HB2 -0.02 0.04 -0.02 -0.04 1.90 1.86 1d6bA2 ARG 17 HB3 -0.03 0.00 0.04 -0.04 1.80 1.77 1d6bA2 ARG 17 HG2 -0.02 -0.04 -0.07 -0.04 1.67 1.50 1d6bA2 ARG 17 HG3 -0.03 0.03 -0.13 -0.04 1.67 1.49 1d6bA2 ARG 17 HD2 -0.07 -0.09 -0.16 -0.04 3.22 2.86 1d6bA2 ARG 17 HD3 -0.07 0.39 0.08 -0.04 3.22 3.59 1d6bA2 ASP 18 H -0.00 0.12 0.14 -0.55 8.40 8.11 1d6bA2 ASP 18 HA 0.01 0.09 0.44 -0.75 4.63 4.41 1d6bA2 ASP 18 HB2 -0.00 0.01 0.11 -0.04 2.71 2.78 1d6bA2 ASP 18 HB3 0.00 -0.08 -0.05 -0.04 2.70 2.53 1d6bA2 LYS 19 H 0.01 0.30 0.31 -0.55 8.42 8.49 1d6bA2 LYS 19 HA -0.00 0.05 0.36 -0.75 4.32 3.97 1d6bA2 LYS 19 HB2 0.01 0.05 0.25 -0.04 1.87 2.13 1d6bA2 LYS 19 HB3 -0.00 -0.01 -0.05 -0.04 1.79 1.69 1d6bA2 LYS 19 HG2 0.01 -0.06 -0.26 -0.04 1.46 1.11 1d6bA2 LYS 19 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1d6bA2 LYS 19 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1d6bA2 LYS 19 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.56 1d6bA2 LYS 19 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 1d6bA2 LYS 19 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1d6bA2 SER 20 H -0.00 -0.01 -0.44 -0.55 8.46 7.46 1d6bA2 SER 20 HA -0.01 0.23 0.61 -0.75 4.49 4.56 1d6bA2 SER 20 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.88 1d6bA2 SER 20 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94 1d6bA2 GLU 21 H -0.01 0.69 -0.61 -0.55 8.60 8.12 1d6bA2 GLU 21 HA -0.01 -0.04 0.46 -0.75 4.29 3.95 1d6bA2 GLU 21 HB2 -0.01 -0.18 0.04 -0.04 2.09 1.90 1d6bA2 GLU 21 HB3 -0.01 0.34 -0.02 -0.04 1.99 2.25 1d6bA2 GLU 21 HG2 -0.02 0.08 -0.49 -0.04 2.34 1.86 1d6bA2 GLU 21 HG3 -0.02 -0.42 -0.77 -0.04 2.34 1.10 1d6bA2 ARG 22 H -0.01 0.17 0.19 -0.55 8.46 8.27 1d6bA2 ARG 22 HA -0.01 0.15 0.39 -0.75 4.34 4.11 1d6bA2 ARG 22 HB2 -0.00 -0.02 0.15 -0.04 1.90 1.98 1d6bA2 ARG 22 HB3 -0.00 0.00 0.05 -0.04 1.80 1.81 1d6bA2 ARG 22 HG2 -0.00 0.05 0.03 -0.04 1.67 1.70 1d6bA2 ARG 22 HG3 -0.00 0.00 0.05 -0.04 1.67 1.68 1d6bA2 ARG 22 HD2 -0.00 0.01 0.03 -0.04 3.22 3.21 1d6bA2 ARG 22 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 1d6bA2 ASN 23 H -0.01 -0.03 -0.82 -0.55 8.53 7.12 1d6bA2 ASN 23 HA 0.01 0.22 0.79 -0.75 4.76 5.02 1d6bA2 ASN 23 HB2 -0.00 -0.01 -0.14 -0.04 2.88 2.70 1d6bA2 ASN 23 HB3 -0.03 -0.02 0.13 -0.04 2.79 2.83 1d6bA2 ASN 23 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1d6bA2 ASN 23 HD22 0.07 0.01 -0.02 -0.04 7.74 7.76 1d6bA2 CYS 24 H -0.01 0.32 -0.31 -0.55 8.50 7.95 1d6bA2 CYS 24 HA -0.02 0.07 0.74 -0.75 4.58 4.62 1d6bA2 CYS 24 HB2 -0.02 0.00 -0.26 -0.04 2.97 2.65 1d6bA2 CYS 24 HB3 -0.02 0.07 0.01 -0.04 2.97 2.98 1d6bA2 LYS 25 H 0.02 0.07 -0.03 -0.55 8.42 7.93 1d6bA2 LYS 25 HA 0.00 0.17 0.42 -0.75 4.32 4.15 1d6bA2 LYS 25 HB2 0.06 -0.11 0.18 -0.04 1.87 1.96 1d6bA2 LYS 25 HB3 0.02 0.03 0.07 -0.04 1.79 1.86 1d6bA2 LYS 25 HG2 0.02 0.09 0.01 -0.04 1.46 1.53 1d6bA2 LYS 25 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 1d6bA2 LYS 25 HD2 0.11 -0.12 0.04 -0.04 1.69 1.67 1d6bA2 LYS 25 HD3 0.04 0.06 0.01 -0.04 1.68 1.74 1d6bA2 LYS 25 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 1d6bA2 LYS 25 HE3 0.11 -0.04 -0.03 -0.04 2.99 2.99 1d6bA2 PRO 26 HA -0.07 0.05 0.30 -0.51 4.44 4.21 1d6bA2 PRO 26 HB2 -0.07 -0.02 0.22 -0.04 2.28 2.37 1d6bA2 PRO 26 HB3 -0.09 0.02 0.10 -0.04 2.02 2.01 1d6bA2 PRO 26 HG2 -0.04 0.00 0.12 -0.04 2.03 2.06 1d6bA2 PRO 26 HG3 -0.05 0.07 0.13 -0.04 2.03 2.14 1d6bA2 PRO 26 HD2 -0.02 0.02 0.21 -0.04 3.68 3.85 1d6bA2 PRO 26 HD3 -0.02 0.32 0.31 -0.04 3.65 4.21 1d6bA2 MET 27 H -0.08 0.38 0.34 -0.55 8.47 8.57 1d6bA2 MET 27 HA -0.09 0.04 0.89 -0.75 4.52 4.61 1d6bA2 MET 27 HB2 -0.05 0.11 -0.00 -0.04 2.15 2.17 1d6bA2 MET 27 HB3 -0.08 0.05 -0.01 -0.04 2.03 1.95 1d6bA2 MET 27 HG2 -0.02 -0.16 -0.13 -0.04 2.63 2.28 1d6bA2 MET 27 HG3 -0.00 0.10 -0.41 -0.04 2.56 2.20 1d6bA2 MET 27 HE3 0.02 -0.04 0.02 -0.04 2.10 2.06 1d6bA2 ALA 28 H -0.22 0.14 -0.00 -0.55 8.40 7.77 1d6bA2 ALA 28 HA -0.37 0.04 0.31 -0.75 4.34 3.57 1d6bA2 ALA 28 HB3 -0.91 0.01 0.09 -0.04 1.41 0.56 1d6bA2 TRP 29 H -0.84 0.04 0.11 -0.55 7.97 6.74 1d6bA2 TRP 29 HA -0.06 -0.06 0.35 -0.75 4.62 4.10 1d6bA2 TRP 29 HB2 -0.34 0.16 0.02 -0.04 3.23 3.02 1d6bA2 TRP 29 HB3 -0.04 -0.01 0.07 -0.04 3.23 3.20 1d6bA2 TRP 29 HD1 -0.12 0.07 -0.13 -0.04 7.22 6.99 1d6bA2 TRP 29 HE1 -0.04 0.00 -0.02 -0.04 10.20 10.10 1d6bA2 TRP 29 HE3 -0.01 0.02 0.06 -0.04 7.59 7.61 1d6bA2 TRP 29 HZ2 -0.02 -0.00 0.00 -0.04 7.44 7.38 1d6bA2 TRP 29 HZ3 -0.00 0.02 0.02 -0.04 7.13 7.12 1d6bA2 TRP 29 HH2 -0.01 -0.00 0.01 -0.04 7.19 7.15 1d6bA2 THR 30 H 0.03 0.06 -0.00 -0.55 8.28 7.82 1d6bA2 THR 30 HA -0.00 -0.10 0.40 -0.75 4.39 3.93 1d6bA2 THR 30 HB -0.00 0.14 0.33 -0.04 4.32 4.76 1d6bA2 THR 30 HG23 -0.14 -0.13 -0.72 -0.04 1.22 0.19 1d6bA2 TYR 31 H -0.39 0.36 -0.55 -0.55 8.29 7.16 1d6bA2 TYR 31 HA -0.07 0.26 0.79 -0.75 4.56 4.78 1d6bA2 TYR 31 HB2 0.13 0.08 -0.01 -0.04 3.06 3.21 1d6bA2 TYR 31 HB3 0.03 -0.12 -0.31 -0.04 2.98 2.54 1d6bA2 TYR 31 HD2 0.06 0.23 -0.89 -0.04 7.15 6.51 1d6bA2 TYR 31 HE2 0.11 0.11 -0.19 -0.04 6.85 6.83 1d6bA2 CYS 32 H 0.26 0.21 0.03 -0.55 8.50 8.45 1d6bA2 CYS 32 HA 0.13 0.09 0.77 -0.75 4.58 4.81 1d6bA2 CYS 32 HB2 0.12 0.25 -0.03 -0.04 2.97 3.27 1d6bA2 CYS 32 HB3 0.15 -0.20 0.01 -0.04 2.97 2.88 1d6bA2 GLU 33 H 0.26 0.13 0.11 -0.55 8.60 8.56 1d6bA2 GLU 33 HA 0.37 0.14 0.50 -0.75 4.29 4.55 1d6bA2 GLU 33 HB2 0.18 0.05 0.06 -0.04 2.09 2.34 1d6bA2 GLU 33 HB3 0.31 -0.00 0.11 -0.04 1.99 2.36 1d6bA2 GLU 33 HG2 0.15 -0.04 0.11 -0.04 2.34 2.52 1d6bA2 GLU 33 HG3 0.12 0.05 -0.13 -0.04 2.34 2.33 1d6bA2 ASN 34 H 0.15 0.04 -0.02 -0.55 8.53 8.16 1d6bA2 ASN 34 HA 0.08 0.22 0.82 -0.75 4.76 5.14 1d6bA2 ASN 34 HB2 0.07 0.04 0.05 -0.04 2.88 3.00 1d6bA2 ASN 34 HB3 0.07 -0.10 0.04 -0.04 2.79 2.76 1d6bA2 ASN 34 HD21 0.05 -0.00 -0.04 -0.04 7.03 6.99 1d6bA2 ASN 34 HD22 0.03 0.05 -0.03 -0.04 7.74 7.75 1d6bA2 ARG 35 H 0.07 0.25 0.11 -0.55 8.46 8.34 1d6bA2 ARG 35 HA 0.20 0.11 0.30 -0.75 4.34 4.19 1d6bA2 ARG 35 HB2 0.02 -0.01 0.15 -0.04 1.90 2.02 1d6bA2 ARG 35 HB3 0.05 0.04 0.12 -0.04 1.80 1.96 1d6bA2 ARG 35 HG2 0.21 0.02 0.08 -0.04 1.67 1.94 1d6bA2 ARG 35 HG3 -0.11 0.00 0.05 -0.04 1.67 1.57 1d6bA2 ARG 35 HD2 -0.01 0.03 0.04 -0.04 3.22 3.25 1d6bA2 ARG 35 HD3 -0.23 -0.00 0.03 -0.04 3.22 2.98 1d6bA2 ASN 36 H 0.08 -0.01 -1.66 -0.55 8.53 6.39 1d6bA2 ASN 36 HA 0.05 0.24 0.77 -0.75 4.76 5.05 1d6bA2 ASN 36 HB2 0.04 -0.02 -0.23 -0.04 2.88 2.62 1d6bA2 ASN 36 HB3 0.03 -0.05 -0.07 -0.04 2.79 2.67 1d6bA2 ASN 36 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1d6bA2 ASN 36 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.69 1d6bA2 GLN 37 H 0.07 0.67 0.20 -0.55 8.47 8.87 1d6bA2 GLN 37 HA 0.03 0.12 0.97 -0.75 4.36 4.72 1d6bA2 GLN 37 HB2 0.06 -0.16 0.05 -0.04 2.15 2.06 1d6bA2 GLN 37 HB3 0.07 -0.06 -0.06 -0.04 2.02 1.93 1d6bA2 GLN 37 HG2 0.03 0.19 -0.36 -0.04 2.40 2.21 1d6bA2 GLN 37 HG3 0.03 -0.11 -0.35 -0.04 2.39 1.91 1d6bA2 GLN 37 HE21 0.02 -0.07 -0.17 -0.04 6.97 6.71 1d6bA2 GLN 37 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 1d6bA2 LYS 38 H 0.01 0.57 0.15 -0.55 8.42 8.60 1d6bA2 LYS 38 HA -0.02 0.17 0.77 -0.75 4.32 4.50 1d6bA2 LYS 38 HB2 -0.02 -0.03 -0.16 -0.04 1.87 1.61 1d6bA2 LYS 38 HB3 -0.04 0.04 0.00 -0.04 1.79 1.75 1d6bA2 LYS 38 HG2 -0.01 -0.08 -0.16 -0.04 1.46 1.16 1d6bA2 LYS 38 HG3 -0.01 0.10 -0.25 -0.04 1.46 1.25 1d6bA2 LYS 38 HD2 -0.03 -0.05 -0.00 -0.04 1.69 1.57 1d6bA2 LYS 38 HD3 -0.02 0.27 0.23 -0.04 1.68 2.12 1d6bA2 LYS 38 HE2 -0.02 -0.05 -0.07 -0.04 2.99 2.81 1d6bA2 LYS 38 HE3 -0.02 -0.12 -0.08 -0.04 2.99 2.72 1d6bA2 CYS 39 H -0.04 0.20 0.05 -0.55 8.50 8.16 1d6bA2 CYS 39 HA -0.01 0.54 1.16 -0.75 4.58 5.51 1d6bA2 CYS 39 HB2 -0.04 -0.18 -0.23 -0.04 2.97 2.49 1d6bA2 CYS 39 HB3 -0.07 0.11 0.06 -0.04 2.97 3.03 1d6bA2 CYS 40 H -0.02 0.37 0.16 -0.55 8.50 8.46 1d6bA2 CYS 40 HA -0.02 0.72 0.77 -0.75 4.58 5.29 1d6bA2 CYS 40 HB2 0.00 -0.14 -0.02 -0.04 2.97 2.77 1d6bA2 CYS 40 HB3 -0.01 -0.22 -0.36 -0.04 2.97 2.33 1d6bA2 GLU 41 H 0.02 0.18 0.17 -0.55 8.60 8.43 1d6bA2 GLU 41 HA 0.04 0.19 0.38 -0.75 4.29 4.15 1d6bA2 GLU 41 HB2 0.06 -0.08 0.17 -0.04 2.09 2.20 1d6bA2 GLU 41 HB3 0.13 -0.07 0.10 -0.04 1.99 2.11 1d6bA2 GLU 41 HG2 0.05 0.12 0.04 -0.04 2.34 2.50 1d6bA2 GLU 41 HG3 0.02 0.04 0.02 -0.04 2.34 2.39 1d6bA2 TYR 42 H 0.26 -0.02 -0.11 -0.55 8.29 7.87 1d6bA2 TYR 42 HA 0.02 0.36 0.62 -0.75 4.56 4.81 1d6bA2 TYR 42 HB2 0.02 0.08 -0.02 -0.04 3.06 3.10 1d6bA2 TYR 42 HB3 0.01 -0.02 -0.10 -0.04 2.98 2.83 1d6bA2 TYR 42 HD2 0.01 -0.02 -0.00 -0.04 7.15 7.10 1d6bA2 TYR 42 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.79