============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 20.648 -12.722 -19.199 -99.200 -91.000 PHE 6 1.000 18.159 -6.454 -7.006 -99.200 -91.000 TYR 10 0.840 11.212 1.417 -3.927 -99.200 -91.000 TYR 13 0.840 6.702 -3.767 0.771 -99.200 -91.000 TYR 22 0.840 -5.680 4.844 -0.588 -99.200 -91.000 TYR 31 0.840 -5.643 3.791 17.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2pA8 HIS 1 HA 0.01 -0.06 0.20 -0.75 4.63 4.02 2d2pA8 HIS 1 HB2 -0.00 -0.01 0.02 -0.04 3.26 3.23 2d2pA8 HIS 1 HB3 0.00 -0.05 -0.06 -0.04 3.20 3.05 2d2pA8 HIS 1 HD2 0.00 -0.01 -0.00 -0.04 6.97 6.92 2d2pA8 HIS 1 HE1 0.00 0.02 0.01 -0.04 7.75 7.74 2d2pA8 SER 2 H 0.08 0.21 -0.01 -0.55 8.46 8.20 2d2pA8 SER 2 HA 0.03 0.02 0.59 -0.75 4.49 4.38 2d2pA8 SER 2 HB2 0.02 0.20 -0.05 -0.04 3.95 4.08 2d2pA8 SER 2 HB3 0.09 0.07 0.09 -0.04 3.93 4.15 2d2pA8 ASP 3 H 0.03 0.16 0.07 -0.55 8.40 8.12 2d2pA8 ASP 3 HA 0.02 0.18 0.67 -0.75 4.63 4.74 2d2pA8 ASP 3 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 2d2pA8 ASP 3 HB3 0.02 -0.05 0.05 -0.04 2.70 2.68 2d2pA8 GLY 4 H 0.03 -0.03 -0.08 -0.55 8.43 7.80 2d2pA8 GLY 4 HA2 0.11 0.09 0.28 -0.51 4.01 3.98 2d2pA8 GLY 4 HA3 0.05 0.18 0.43 -0.51 4.01 4.16 2d2pA8 ILE 5 H -0.02 0.21 0.13 -0.55 8.25 8.01 2d2pA8 ILE 5 HA -0.07 0.13 0.59 -0.75 4.18 4.07 2d2pA8 ILE 5 HB -0.36 0.03 0.19 -0.04 1.89 1.71 2d2pA8 ILE 5 HG12 -0.07 0.03 0.12 -0.04 1.49 1.53 2d2pA8 ILE 5 HG13 -0.05 -0.20 0.19 -0.04 1.21 1.10 2d2pA8 ILE 5 HG23 -0.31 0.03 -0.02 -0.04 0.93 0.59 2d2pA8 ILE 5 HD13 -0.08 0.07 0.12 -0.04 0.88 0.94 2d2pA8 PHE 6 H -0.05 0.12 -0.15 -0.55 8.34 7.71 2d2pA8 PHE 6 HA 0.03 0.09 0.41 -0.75 4.62 4.40 2d2pA8 PHE 6 HB2 -0.01 0.01 0.01 -0.04 3.15 3.12 2d2pA8 PHE 6 HB3 -0.01 0.09 0.05 -0.04 3.06 3.14 2d2pA8 PHE 6 HD2 0.00 -0.01 0.02 -0.04 7.28 7.26 2d2pA8 PHE 6 HE2 0.00 0.05 -0.00 -0.04 7.38 7.39 2d2pA8 PHE 6 HZ 0.00 0.05 -0.01 -0.04 7.32 7.33 2d2pA8 THR 7 H 0.10 0.20 -0.64 -0.55 8.28 7.39 2d2pA8 THR 7 HA 0.04 0.14 0.60 -0.75 4.39 4.41 2d2pA8 THR 7 HB 0.04 0.11 0.08 -0.04 4.32 4.52 2d2pA8 THR 7 HG23 0.01 0.01 0.10 -0.04 1.22 1.29 2d2pA8 ASP 8 H 0.06 0.21 -0.29 -0.55 8.40 7.84 2d2pA8 ASP 8 HA 0.08 0.13 0.86 -0.75 4.63 4.95 2d2pA8 ASP 8 HB2 0.03 0.07 -0.10 -0.04 2.71 2.68 2d2pA8 ASP 8 HB3 0.02 0.03 0.15 -0.04 2.70 2.85 2d2pA8 SER 9 H 0.03 0.63 0.28 -0.55 8.46 8.86 2d2pA8 SER 9 HA 0.04 0.07 0.51 -0.75 4.49 4.36 2d2pA8 SER 9 HB2 -0.04 0.04 0.15 -0.04 3.95 4.06 2d2pA8 SER 9 HB3 0.02 0.01 0.09 -0.04 3.93 4.01 2d2pA8 TYR 10 H 0.21 0.11 -0.39 -0.55 8.29 7.67 2d2pA8 TYR 10 HA 0.04 0.09 0.48 -0.75 4.56 4.42 2d2pA8 TYR 10 HB2 0.05 0.17 0.11 -0.04 3.06 3.35 2d2pA8 TYR 10 HB3 0.05 -0.03 -0.06 -0.04 2.98 2.90 2d2pA8 TYR 10 HD2 0.02 0.01 -0.07 -0.04 7.15 7.06 2d2pA8 TYR 10 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2d2pA8 SER 11 H 0.20 0.14 -0.29 -0.55 8.46 7.96 2d2pA8 SER 11 HA 0.01 0.03 0.40 -0.75 4.49 4.18 2d2pA8 SER 11 HB2 0.08 0.13 0.18 -0.04 3.95 4.30 2d2pA8 SER 11 HB3 0.06 -0.01 0.09 -0.04 3.93 4.03 2d2pA8 ARG 12 H 0.05 0.54 -0.14 -0.55 8.46 8.36 2d2pA8 ARG 12 HA 0.01 0.03 0.46 -0.75 4.34 4.08 2d2pA8 ARG 12 HB2 0.05 0.12 0.14 -0.04 1.90 2.17 2d2pA8 ARG 12 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 2d2pA8 ARG 12 HG2 0.01 -0.02 0.03 -0.04 1.67 1.66 2d2pA8 ARG 12 HG3 0.03 0.15 0.02 -0.04 1.67 1.83 2d2pA8 ARG 12 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2d2pA8 ARG 12 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 2d2pA8 TYR 13 H 0.09 0.32 -0.40 -0.55 8.29 7.74 2d2pA8 TYR 13 HA -0.06 0.07 0.69 -0.75 4.56 4.50 2d2pA8 TYR 13 HB2 -0.06 0.07 0.14 -0.04 3.06 3.16 2d2pA8 TYR 13 HB3 -0.17 0.14 0.17 -0.04 2.98 3.07 2d2pA8 TYR 13 HD2 -0.09 0.02 -0.07 -0.04 7.15 6.97 2d2pA8 TYR 13 HE2 -0.04 0.00 -0.00 -0.04 6.85 6.77 2d2pA8 ARG 14 H -0.08 0.43 0.02 -0.55 8.46 8.29 2d2pA8 ARG 14 HA -0.10 0.02 0.45 -0.75 4.34 3.95 2d2pA8 ARG 14 HB2 -0.06 0.10 0.18 -0.04 1.90 2.08 2d2pA8 ARG 14 HB3 -0.07 -0.03 0.05 -0.04 1.80 1.71 2d2pA8 ARG 14 HG2 -0.36 0.05 -0.14 -0.04 1.67 1.18 2d2pA8 ARG 14 HG3 -0.09 -0.01 -0.01 -0.04 1.67 1.52 2d2pA8 ARG 14 HD2 -0.52 -0.01 -0.03 -0.04 3.22 2.61 2d2pA8 ARG 14 HD3 -0.20 -0.03 0.02 -0.04 3.22 2.97 2d2pA8 LYS 15 H -0.05 0.54 -0.15 -0.55 8.42 8.20 2d2pA8 LYS 15 HA -0.05 0.04 0.37 -0.75 4.32 3.93 2d2pA8 LYS 15 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 2d2pA8 LYS 15 HB3 -0.02 0.02 0.09 -0.04 1.79 1.85 2d2pA8 LYS 15 HG2 -0.03 0.12 0.12 -0.04 1.46 1.62 2d2pA8 LYS 15 HG3 -0.04 0.00 -0.09 -0.04 1.46 1.30 2d2pA8 LYS 15 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 2d2pA8 LYS 15 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2d2pA8 LYS 15 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2d2pA8 LYS 15 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2d2pA8 GLN 16 H -0.13 0.26 -0.33 -0.55 8.47 7.73 2d2pA8 GLN 16 HA -0.10 0.09 0.66 -0.75 4.36 4.26 2d2pA8 GLN 16 HB2 -0.13 -0.03 0.12 -0.04 2.15 2.07 2d2pA8 GLN 16 HB3 -0.12 0.11 0.14 -0.04 2.02 2.11 2d2pA8 GLN 16 HG2 -0.40 0.14 0.22 -0.04 2.40 2.32 2d2pA8 GLN 16 HG3 -0.41 -0.03 -0.10 -0.04 2.39 1.81 2d2pA8 GLN 16 HE21 -1.04 -0.00 0.05 -0.04 6.97 5.94 2d2pA8 GLN 16 HE22 -0.13 -0.02 0.01 -0.04 7.69 7.51 2d2pA8 MET 17 H -0.24 0.51 -0.07 -0.55 8.47 8.12 2d2pA8 MET 17 HA -0.20 0.00 0.48 -0.75 4.52 4.05 2d2pA8 MET 17 HB2 -0.14 0.14 0.21 -0.04 2.15 2.33 2d2pA8 MET 17 HB3 -0.11 -0.03 0.03 -0.04 2.03 1.87 2d2pA8 MET 17 HG2 -0.62 0.10 0.10 -0.04 2.63 2.17 2d2pA8 MET 17 HG3 -0.02 -0.02 0.00 -0.04 2.56 2.48 2d2pA8 MET 17 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 2d2pA8 ALA 18 H -0.14 0.54 -0.10 -0.55 8.40 8.15 2d2pA8 ALA 18 HA -0.27 0.02 0.41 -0.75 4.34 3.74 2d2pA8 ALA 18 HB3 -0.13 0.05 0.09 -0.04 1.41 1.38 2d2pA8 VAL 19 H -0.14 0.25 -0.47 -0.55 8.24 7.34 2d2pA8 VAL 19 HA 0.03 0.04 0.56 -0.75 4.13 4.00 2d2pA8 VAL 19 HB -0.05 0.17 0.23 -0.04 2.12 2.43 2d2pA8 VAL 19 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 2d2pA8 VAL 19 HG23 0.04 0.03 0.07 -0.04 0.95 1.05 2d2pA8 LYS 20 H -0.13 0.58 0.05 -0.55 8.42 8.37 2d2pA8 LYS 20 HA -0.05 -0.02 0.37 -0.75 4.32 3.87 2d2pA8 LYS 20 HB2 -0.11 0.09 0.14 -0.04 1.87 1.95 2d2pA8 LYS 20 HB3 -0.07 -0.05 0.09 -0.04 1.79 1.72 2d2pA8 LYS 20 HG2 -0.16 0.08 -0.02 -0.04 1.46 1.33 2d2pA8 LYS 20 HG3 -0.11 -0.03 0.02 -0.04 1.46 1.30 2d2pA8 LYS 20 HD2 -0.08 -0.08 0.04 -0.04 1.69 1.53 2d2pA8 LYS 20 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.53 2d2pA8 LYS 20 HE2 -0.06 0.00 0.02 -0.04 2.99 2.91 2d2pA8 LYS 20 HE3 -0.05 -0.04 0.05 -0.04 2.99 2.91 2d2pA8 LYS 21 H -0.18 0.51 -0.32 -0.55 8.42 7.87 2d2pA8 LYS 21 HA -0.08 -0.00 0.43 -0.75 4.32 3.91 2d2pA8 LYS 21 HB2 -0.34 0.20 0.10 -0.04 1.87 1.79 2d2pA8 LYS 21 HB3 -0.17 -0.04 0.03 -0.04 1.79 1.57 2d2pA8 LYS 21 HG2 -0.09 -0.05 0.02 -0.04 1.46 1.29 2d2pA8 LYS 21 HG3 -0.13 0.05 0.03 -0.04 1.46 1.37 2d2pA8 LYS 21 HD2 -0.17 0.03 -0.16 -0.04 1.69 1.34 2d2pA8 LYS 21 HD3 -0.12 -0.03 -0.02 -0.04 1.68 1.47 2d2pA8 LYS 21 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.84 2d2pA8 LYS 21 HE3 -0.08 -0.02 -0.08 -0.04 2.99 2.78 2d2pA8 TYR 22 H -0.18 0.38 -0.25 -0.55 8.29 7.69 2d2pA8 TYR 22 HA -0.02 0.05 0.61 -0.75 4.56 4.45 2d2pA8 TYR 22 HB2 -0.02 0.14 0.22 -0.04 3.06 3.37 2d2pA8 TYR 22 HB3 -0.01 -0.05 0.08 -0.04 2.98 2.95 2d2pA8 TYR 22 HD2 -0.02 -0.04 0.03 -0.04 7.15 7.08 2d2pA8 TYR 22 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 2d2pA8 LEU 23 H 0.07 0.47 0.01 -0.55 8.37 8.36 2d2pA8 LEU 23 HA 0.04 0.03 0.56 -0.75 4.35 4.23 2d2pA8 LEU 23 HB2 0.00 0.12 0.19 -0.04 1.64 1.92 2d2pA8 LEU 23 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 2d2pA8 LEU 23 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 2d2pA8 LEU 23 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2d2pA8 LEU 23 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2d2pA8 ALA 24 H -0.00 0.65 -0.08 -0.55 8.40 8.43 2d2pA8 ALA 24 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 2d2pA8 ALA 24 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 2d2pA8 ALA 25 H 0.04 0.39 -0.35 -0.55 8.40 7.93 2d2pA8 ALA 25 HA 0.02 0.02 0.49 -0.75 4.34 4.12 2d2pA8 ALA 25 HB3 0.07 0.06 0.16 -0.04 1.41 1.66 2d2pA8 VAL 26 H 0.03 0.42 -0.19 -0.55 8.24 7.95 2d2pA8 VAL 26 HA 0.02 0.08 0.62 -0.75 4.13 4.10 2d2pA8 VAL 26 HB 0.02 -0.03 0.12 -0.04 2.12 2.18 2d2pA8 VAL 26 HG13 0.02 0.03 0.11 -0.04 0.97 1.09 2d2pA8 VAL 26 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 2d2pA8 LEU 27 H 0.02 0.50 -0.00 -0.55 8.37 8.34 2d2pA8 LEU 27 HA 0.04 0.01 0.51 -0.75 4.35 4.16 2d2pA8 LEU 27 HB2 0.01 0.11 0.19 -0.04 1.64 1.91 2d2pA8 LEU 27 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 2d2pA8 LEU 27 HG 0.03 -0.03 0.04 -0.04 1.64 1.64 2d2pA8 LEU 27 HD13 0.02 0.04 -0.00 -0.04 0.93 0.94 2d2pA8 LEU 27 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 2d2pA8 GLY 28 H 0.02 0.53 -0.27 -0.55 8.43 8.16 2d2pA8 GLY 28 HA2 0.06 -0.02 0.40 -0.51 4.01 3.94 2d2pA8 GLY 28 HA3 0.03 0.14 0.30 -0.51 4.01 3.96 2d2pA8 LYS 29 H 0.04 0.36 -0.40 -0.55 8.42 7.86 2d2pA8 LYS 29 HA 0.04 0.04 0.51 -0.75 4.32 4.16 2d2pA8 LYS 29 HB2 0.03 0.13 0.14 -0.04 1.87 2.13 2d2pA8 LYS 29 HB3 0.02 -0.06 0.10 -0.04 1.79 1.82 2d2pA8 LYS 29 HG2 0.03 0.16 0.22 -0.04 1.46 1.82 2d2pA8 LYS 29 HG3 0.02 -0.05 0.09 -0.04 1.46 1.48 2d2pA8 LYS 29 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 2d2pA8 LYS 29 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 2d2pA8 LYS 29 HE2 0.02 -0.02 0.07 -0.04 2.99 3.03 2d2pA8 LYS 29 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 2d2pA8 ARG 30 H 0.06 0.33 -0.21 -0.55 8.46 8.08 2d2pA8 ARG 30 HA 0.03 0.06 0.62 -0.75 4.34 4.29 2d2pA8 ARG 30 HB2 0.05 0.14 0.17 -0.04 1.90 2.23 2d2pA8 ARG 30 HB3 0.04 -0.05 0.05 -0.04 1.80 1.80 2d2pA8 ARG 30 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 2d2pA8 ARG 30 HG3 0.02 -0.02 0.02 -0.04 1.67 1.65 2d2pA8 ARG 30 HD2 0.03 -0.12 -0.05 -0.04 3.22 3.04 2d2pA8 ARG 30 HD3 0.03 0.11 0.07 -0.04 3.22 3.39 2d2pA8 TYR 31 H 0.17 0.55 0.00 -0.55 8.29 8.46 2d2pA8 TYR 31 HA 0.00 0.01 0.29 -0.75 4.56 4.11 2d2pA8 TYR 31 HB2 0.00 0.05 0.04 -0.04 3.06 3.11 2d2pA8 TYR 31 HB3 0.00 0.13 0.11 -0.04 2.98 3.19 2d2pA8 TYR 31 HD2 0.00 0.01 -0.07 -0.04 7.15 7.05 2d2pA8 TYR 31 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 2d2pA8 LYS 32 H 0.07 0.27 -0.52 -0.55 8.42 7.69 2d2pA8 LYS 32 HA -0.06 0.05 0.42 -0.75 4.32 3.98 2d2pA8 LYS 32 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 2d2pA8 LYS 32 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 2d2pA8 LYS 32 HG2 0.05 -0.04 0.04 -0.04 1.46 1.47 2d2pA8 LYS 32 HG3 0.08 0.17 0.09 -0.04 1.46 1.76 2d2pA8 LYS 32 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 2d2pA8 LYS 32 HD3 0.03 0.14 0.12 -0.04 1.68 1.93 2d2pA8 LYS 32 HE2 0.01 -0.02 0.02 -0.04 2.99 2.97 2d2pA8 LYS 32 HE3 0.02 -0.03 0.02 -0.04 2.99 2.97 2d2pA8 GLN 33 H -0.02 0.23 -0.14 -0.55 8.47 8.00 2d2pA8 GLN 33 HA -0.03 0.03 0.43 -0.75 4.36 4.04 2d2pA8 GLN 33 HB2 -0.01 0.15 0.22 -0.04 2.15 2.48 2d2pA8 GLN 33 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 2d2pA8 GLN 33 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.37 2d2pA8 GLN 33 HG3 -0.00 0.10 0.14 -0.04 2.39 2.59 2d2pA8 GLN 33 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2d2pA8 GLN 33 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2d2pA8 ARG 34 H -0.06 0.65 -0.01 -0.55 8.46 8.49 2d2pA8 ARG 34 HA -0.05 0.03 0.35 -0.75 4.34 3.91 2d2pA8 ARG 34 HB2 -0.10 0.05 0.01 -0.04 1.90 1.82 2d2pA8 ARG 34 HB3 -0.05 -0.01 0.04 -0.04 1.80 1.73 2d2pA8 ARG 34 HG2 -0.01 0.08 -0.01 -0.04 1.67 1.70 2d2pA8 ARG 34 HG3 0.03 -0.04 -0.10 -0.04 1.67 1.51 2d2pA8 ARG 34 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 2d2pA8 ARG 34 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 2d2pA8 VAL 35 H -0.20 0.22 -0.71 -0.55 8.24 7.01 2d2pA8 VAL 35 HA -0.17 0.09 0.71 -0.75 4.13 4.00 2d2pA8 VAL 35 HB -0.26 0.16 0.20 -0.04 2.12 2.19 2d2pA8 VAL 35 HG13 -0.10 -0.02 -0.05 -0.04 0.97 0.75 2d2pA8 VAL 35 HG23 -0.62 -0.01 -0.01 -0.04 0.95 0.27 2d2pA8 LYS 36 H -0.09 0.47 0.11 -0.55 8.42 8.36 2d2pA8 LYS 36 HA -0.04 0.03 0.50 -0.75 4.32 4.05 2d2pA8 LYS 36 HB2 -0.04 0.07 0.23 -0.04 1.87 2.08 2d2pA8 LYS 36 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 2d2pA8 LYS 36 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 2d2pA8 LYS 36 HG3 -0.02 -0.02 0.08 -0.04 1.46 1.45 2d2pA8 LYS 36 HD2 -0.05 -0.05 -0.03 -0.04 1.69 1.52 2d2pA8 LYS 36 HD3 -0.04 0.16 0.07 -0.04 1.68 1.83 2d2pA8 LYS 36 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2d2pA8 LYS 36 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2d2pA8 ASN 37 H -0.05 0.48 -0.26 -0.55 8.53 8.15 2d2pA8 ASN 37 HA -0.02 0.02 0.42 -0.75 4.76 4.43 2d2pA8 ASN 37 HB2 -0.03 0.03 0.03 -0.04 2.88 2.87 2d2pA8 ASN 37 HB3 -0.04 0.09 -0.05 -0.04 2.79 2.76 2d2pA8 ASN 37 HD21 -0.02 0.04 -0.04 -0.04 7.03 6.96 2d2pA8 ASN 37 HD22 -0.01 -0.05 -0.00 -0.04 7.74 7.63 2d2pA8 LYS 38 H -0.05 0.37 -0.72 -0.55 8.42 7.47 2d2pA8 LYS 38 HA -0.02 0.11 0.57 -0.75 4.32 4.22 2d2pA8 LYS 38 HB2 -0.05 0.11 0.10 -0.04 1.87 1.99 2d2pA8 LYS 38 HB3 -0.03 -0.08 0.05 -0.04 1.79 1.70 2d2pA8 LYS 38 HG2 -0.04 0.01 -0.35 -0.04 1.46 1.04 2d2pA8 LYS 38 HG3 -0.03 -0.03 -0.02 -0.04 1.46 1.34 2d2pA8 LYS 38 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.56 2d2pA8 LYS 38 HD3 -0.02 0.15 -0.03 -0.04 1.68 1.74 2d2pA8 LYS 38 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.87 2d2pA8 LYS 38 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87