============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 13 0.840 35.600 15.516 8.374 -99.200 -91.000 TYR 44 0.840 44.603 15.597 0.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v9bB1 LYS 1 HA -0.01 -0.15 0.24 -0.75 4.32 3.65 2v9bB1 LYS 1 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.88 2v9bB1 LYS 1 HB3 -0.03 -0.04 -0.01 -0.04 1.79 1.68 2v9bB1 LYS 1 HG2 -0.04 0.15 -0.23 -0.04 1.46 1.30 2v9bB1 LYS 1 HG3 -0.02 -0.10 0.04 -0.04 1.46 1.35 2v9bB1 LYS 1 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 2v9bB1 LYS 1 HD3 -0.02 -0.07 -0.23 -0.04 1.68 1.32 2v9bB1 LYS 1 HE2 -0.01 0.13 0.11 -0.04 2.99 3.19 2v9bB1 LYS 1 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 2v9bB1 SER 2 H -0.06 0.07 0.12 -0.55 8.46 8.03 2v9bB1 SER 2 HA -0.19 0.29 1.08 -0.75 4.49 4.91 2v9bB1 SER 2 HB2 -0.86 -0.03 -0.07 -0.04 3.95 2.95 2v9bB1 SER 2 HB3 -0.48 -0.04 0.00 -0.04 3.93 3.37 2v9bB1 CYS 3 H -0.16 0.64 0.29 -0.55 8.50 8.73 2v9bB1 CYS 3 HA -0.03 0.25 0.85 -0.75 4.58 4.89 2v9bB1 CYS 3 HB2 -0.08 -0.11 0.17 -0.04 2.97 2.91 2v9bB1 CYS 3 HB3 0.06 0.28 0.11 -0.04 2.97 3.37 2v9bB1 CYS 4 H 0.02 0.63 -0.02 -0.55 8.50 8.58 2v9bB1 CYS 4 HA 0.12 0.23 0.84 -0.75 4.58 5.02 2v9bB1 CYS 4 HB2 -0.00 0.00 -0.02 -0.04 2.97 2.91 2v9bB1 CYS 4 HB3 0.02 0.00 -0.07 -0.04 2.97 2.88 2v9bB1 PRO 5 HA -0.35 0.29 0.58 -0.51 4.44 4.44 2v9bB1 PRO 5 HB2 -0.16 -0.04 0.04 -0.04 2.28 2.08 2v9bB1 PRO 5 HB3 -0.43 0.11 0.17 -0.04 2.02 1.82 2v9bB1 PRO 5 HG2 -0.01 -0.13 0.09 -0.04 2.03 1.94 2v9bB1 PRO 5 HG3 0.04 0.16 0.08 -0.04 2.03 2.27 2v9bB1 PRO 5 HD2 0.07 -0.01 0.08 -0.04 3.68 3.77 2v9bB1 PRO 5 HD3 0.26 0.36 0.04 -0.04 3.65 4.27 2v9bB1 ASN 6 H -0.02 0.21 -0.13 -0.55 8.53 8.05 2v9bB1 ASN 6 HA -0.03 0.19 0.52 -0.75 4.76 4.69 2v9bB1 ASN 6 HB2 -0.02 -0.14 0.16 -0.04 2.88 2.84 2v9bB1 ASN 6 HB3 -0.05 0.28 0.01 -0.04 2.79 2.99 2v9bB1 ASN 6 HD21 -0.03 0.07 -0.05 -0.04 7.03 6.99 2v9bB1 ASN 6 HD22 -0.05 0.14 -0.13 -0.04 7.74 7.66 2v9bB1 THR 7 H -0.01 0.25 0.16 -0.55 8.28 8.13 2v9bB1 THR 7 HA 0.01 0.09 0.46 -0.75 4.39 4.19 2v9bB1 THR 7 HB 0.01 0.05 0.08 -0.04 4.32 4.42 2v9bB1 THR 7 HG23 -0.00 0.03 0.04 -0.04 1.22 1.24 2v9bB1 THR 8 H 0.00 0.11 -0.11 -0.55 8.28 7.73 2v9bB1 THR 8 HA 0.02 0.11 0.48 -0.75 4.39 4.24 2v9bB1 THR 8 HB 0.01 0.00 0.06 -0.04 4.32 4.35 2v9bB1 THR 8 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 2v9bB1 GLY 9 H 0.01 0.04 -0.31 -0.55 8.43 7.62 2v9bB1 GLY 9 HA2 0.05 0.18 0.48 -0.51 4.01 4.21 2v9bB1 GLY 9 HA3 0.04 0.08 0.31 -0.51 4.01 3.93 2v9bB1 ARG 10 H 0.03 0.41 -0.11 -0.55 8.46 8.23 2v9bB1 ARG 10 HA 0.07 0.04 0.45 -0.75 4.34 4.15 2v9bB1 ARG 10 HB2 0.02 -0.07 0.07 -0.04 1.90 1.88 2v9bB1 ARG 10 HB3 0.03 0.10 0.18 -0.04 1.80 2.07 2v9bB1 ARG 10 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.61 2v9bB1 ARG 10 HG3 0.04 0.03 -0.28 -0.04 1.67 1.42 2v9bB1 ARG 10 HD2 0.06 0.03 -0.04 -0.04 3.22 3.22 2v9bB1 ARG 10 HD3 0.10 -0.07 0.05 -0.04 3.22 3.26 2v9bB1 ASP 11 H 0.04 0.56 -0.14 -0.55 8.40 8.31 2v9bB1 ASP 11 HA 0.04 0.00 0.51 -0.75 4.63 4.43 2v9bB1 ASP 11 HB2 0.03 0.10 0.20 -0.04 2.71 2.99 2v9bB1 ASP 11 HB3 0.02 -0.03 0.04 -0.04 2.70 2.69 2v9bB1 ILE 12 H 0.05 0.61 -0.11 -0.55 8.25 8.25 2v9bB1 ILE 12 HA 0.03 0.01 0.49 -0.75 4.18 3.95 2v9bB1 ILE 12 HB 0.07 0.10 0.21 -0.04 1.89 2.23 2v9bB1 ILE 12 HG12 0.02 -0.05 0.03 -0.04 1.49 1.45 2v9bB1 ILE 12 HG13 0.03 0.02 0.08 -0.04 1.21 1.30 2v9bB1 ILE 12 HG23 0.04 0.04 -0.25 -0.04 0.93 0.72 2v9bB1 ILE 12 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 2v9bB1 TYR 13 H 0.18 0.65 -0.07 -0.55 8.29 8.50 2v9bB1 TYR 13 HA 0.01 0.03 0.32 -0.75 4.56 4.17 2v9bB1 TYR 13 HB2 0.02 0.02 0.05 -0.04 3.06 3.11 2v9bB1 TYR 13 HB3 0.02 0.08 0.13 -0.04 2.98 3.16 2v9bB1 TYR 13 HD2 0.01 0.06 -0.35 -0.04 7.15 6.83 2v9bB1 TYR 13 HE2 0.00 0.05 -0.10 -0.04 6.85 6.77 2v9bB1 ASN 14 H 0.14 0.67 -0.16 -0.55 8.53 8.63 2v9bB1 ASN 14 HA -0.01 -0.00 0.36 -0.75 4.76 4.35 2v9bB1 ASN 14 HB2 0.06 0.11 0.12 -0.04 2.88 3.13 2v9bB1 ASN 14 HB3 0.04 -0.04 -0.01 -0.04 2.79 2.73 2v9bB1 ASN 14 HD21 0.07 -0.02 -0.02 -0.04 7.03 7.02 2v9bB1 ASN 14 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.71 2v9bB1 THR 15 H 0.01 0.60 -0.16 -0.55 8.28 8.18 2v9bB1 THR 15 HA -0.02 -0.01 0.50 -0.75 4.39 4.11 2v9bB1 THR 15 HB -0.01 0.13 0.17 -0.04 4.32 4.58 2v9bB1 THR 15 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 2v9bB1 CYS 16 H -0.07 0.61 -0.16 -0.55 8.50 8.33 2v9bB1 CYS 16 HA -0.06 0.01 0.46 -0.75 4.58 4.23 2v9bB1 CYS 16 HB2 -0.06 0.00 0.08 -0.04 2.97 2.95 2v9bB1 CYS 16 HB3 -0.17 0.19 0.19 -0.04 2.97 3.14 2v9bB1 ARG 17 H -0.23 0.56 -0.10 -0.55 8.46 8.14 2v9bB1 ARG 17 HA -0.15 0.12 0.43 -0.75 4.34 3.98 2v9bB1 ARG 17 HB2 -0.13 0.07 0.13 -0.04 1.90 1.92 2v9bB1 ARG 17 HB3 -0.10 -0.04 0.00 -0.04 1.80 1.62 2v9bB1 ARG 17 HG2 -0.79 0.17 -0.00 -0.04 1.67 1.00 2v9bB1 ARG 17 HG3 -0.38 -0.06 -0.08 -0.04 1.67 1.10 2v9bB1 ARG 17 HD2 -0.21 0.25 -0.14 -0.04 3.22 3.08 2v9bB1 ARG 17 HD3 -0.43 -0.09 -0.22 -0.04 3.22 2.44 2v9bB1 LEU 18 H -0.06 0.67 -0.13 -0.55 8.37 8.30 2v9bB1 LEU 18 HA -0.03 -0.01 0.47 -0.75 4.35 4.03 2v9bB1 LEU 18 HB2 -0.02 0.14 0.20 -0.04 1.64 1.91 2v9bB1 LEU 18 HB3 -0.02 -0.07 0.05 -0.04 1.64 1.56 2v9bB1 LEU 18 HG -0.02 0.10 0.09 -0.04 1.64 1.77 2v9bB1 LEU 18 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.80 2v9bB1 LEU 18 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 2v9bB1 GLY 19 H -0.05 0.36 -0.45 -0.55 8.43 7.75 2v9bB1 GLY 19 HA2 -0.02 0.07 0.64 -0.51 4.01 4.19 2v9bB1 GLY 19 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.78 2v9bB1 GLY 20 H -0.04 0.54 -0.37 -0.55 8.43 8.01 2v9bB1 GLY 20 HA2 -0.03 0.02 0.27 -0.51 4.01 3.76 2v9bB1 GLY 20 HA3 -0.02 0.06 0.54 -0.51 4.01 4.07 2v9bB1 GLY 21 H -0.06 0.52 -0.01 -0.55 8.43 8.32 2v9bB1 GLY 21 HA2 -0.04 -0.01 0.47 -0.51 4.01 3.93 2v9bB1 GLY 21 HA3 -0.07 -0.01 0.20 -0.51 4.01 3.62 2v9bB1 SER 22 H -0.03 0.06 0.16 -0.55 8.46 8.11 2v9bB1 SER 22 HA -0.02 0.20 0.54 -0.75 4.49 4.45 2v9bB1 SER 22 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 2v9bB1 SER 22 HB3 -0.01 0.14 0.15 -0.04 3.93 4.17 2v9bB1 ARG 23 H 0.02 0.20 0.15 -0.55 8.46 8.27 2v9bB1 ARG 23 HA 0.08 0.14 0.29 -0.75 4.34 4.10 2v9bB1 ARG 23 HB2 0.06 -0.04 0.10 -0.04 1.90 1.97 2v9bB1 ARG 23 HB3 0.14 0.06 -0.04 -0.04 1.80 1.92 2v9bB1 ARG 23 HG2 0.15 0.04 -0.01 -0.04 1.67 1.82 2v9bB1 ARG 23 HG3 0.05 -0.03 0.08 -0.04 1.67 1.74 2v9bB1 ARG 23 HD2 0.09 0.07 -0.07 -0.04 3.22 3.27 2v9bB1 ARG 23 HD3 0.06 0.03 -0.02 -0.04 3.22 3.25 2v9bB1 GLU 24 H 0.03 0.09 -0.12 -0.55 8.60 8.05 2v9bB1 GLU 24 HA 0.05 0.14 0.37 -0.75 4.29 4.10 2v9bB1 ARG 25 H 0.01 0.03 -0.25 -0.55 8.46 7.70 2v9bB1 ARG 25 HA 0.01 0.08 0.46 -0.75 4.34 4.14 2v9bB1 ARG 25 HB2 -0.00 -0.03 0.09 -0.04 1.90 1.91 2v9bB1 ARG 25 HB3 -0.02 0.00 0.06 -0.04 1.80 1.80 2v9bB1 ARG 25 HG2 -0.01 0.04 -0.15 -0.04 1.67 1.50 2v9bB1 ARG 25 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 2v9bB1 ARG 25 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.17 2v9bB1 ARG 25 HD3 -0.02 0.01 -0.00 -0.04 3.22 3.16 2v9bB1 CYS 26 H -0.03 0.59 -0.26 -0.55 8.50 8.25 2v9bB1 CYS 26 HA -0.04 0.04 0.41 -0.75 4.58 4.23 2v9bB1 CYS 26 HB2 -0.39 0.00 -0.00 -0.04 2.97 2.53 2v9bB1 CYS 26 HB3 -0.51 0.00 0.04 -0.04 2.97 2.46 2v9bB1 ALA 27 H 0.18 0.62 -0.17 -0.55 8.40 8.48 2v9bB1 ALA 27 HA 0.22 -0.08 0.47 -0.75 4.34 4.20 2v9bB1 ALA 27 HB3 0.09 0.08 0.03 -0.04 1.41 1.57 2v9bB1 SER 28 H 0.06 0.44 -0.28 -0.55 8.46 8.13 2v9bB1 SER 28 HA 0.03 0.04 0.42 -0.75 4.49 4.23 2v9bB1 SER 28 HB2 0.02 0.00 0.13 -0.04 3.95 4.06 2v9bB1 SER 28 HB3 0.02 0.00 0.20 -0.04 3.93 4.11 2v9bB1 LEU 29 H 0.04 0.36 -0.26 -0.55 8.37 7.97 2v9bB1 LEU 29 HA 0.03 0.05 0.44 -0.75 4.35 4.11 2v9bB1 LEU 29 HB2 0.02 0.07 0.07 -0.04 1.64 1.76 2v9bB1 LEU 29 HB3 0.02 -0.05 0.01 -0.04 1.64 1.57 2v9bB1 LEU 29 HG 0.01 0.10 0.03 -0.04 1.64 1.73 2v9bB1 LEU 29 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.80 2v9bB1 LEU 29 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 2v9bB1 SER 30 H 0.09 0.31 -0.32 -0.55 8.46 8.00 2v9bB1 SER 30 HA 0.07 0.12 0.74 -0.75 4.49 4.66 2v9bB1 SER 30 HB2 0.14 0.04 0.15 -0.04 3.95 4.23 2v9bB1 SER 30 HB3 0.16 -0.03 -0.06 -0.04 3.93 3.96 2v9bB1 GLY 31 H 0.07 0.52 0.01 -0.55 8.43 8.48 2v9bB1 GLY 31 HA2 0.07 0.04 0.34 -0.51 4.01 3.95 2v9bB1 GLY 31 HA3 0.08 0.06 0.75 -0.51 4.01 4.39 2v9bB1 CYS 32 H 0.08 0.02 -0.16 -0.55 8.50 7.89 2v9bB1 CYS 32 HA 0.10 0.13 0.64 -0.75 4.58 4.69 2v9bB1 CYS 32 HB2 -0.14 0.00 -0.09 -0.04 2.97 2.69 2v9bB1 CYS 32 HB3 -0.19 0.07 -0.16 -0.04 2.97 2.65 2v9bB1 LYS 33 H -0.13 0.74 0.39 -0.55 8.42 8.86 2v9bB1 LYS 33 HA -0.13 0.14 0.89 -0.75 4.32 4.47 2v9bB1 LYS 33 HB2 -0.33 0.02 0.11 -0.04 1.87 1.63 2v9bB1 LYS 33 HB3 -0.22 0.00 -0.08 -0.04 1.79 1.46 2v9bB1 LYS 33 HG2 -0.29 0.00 -0.07 -0.04 1.46 1.06 2v9bB1 LYS 33 HG3 -0.73 0.00 -0.12 -0.04 1.46 0.57 2v9bB1 LYS 33 HD2 -0.91 -0.02 -0.05 -0.04 1.69 0.67 2v9bB1 LYS 33 HD3 -0.34 -0.02 -0.04 -0.04 1.68 1.23 2v9bB1 LYS 33 HE2 -0.97 0.05 -0.05 -0.04 2.99 1.98 2v9bB1 LYS 33 HE3 -0.33 -0.06 -0.04 -0.04 2.99 2.52 2v9bB1 ILE 34 H -0.07 0.16 0.11 -0.55 8.25 7.90 2v9bB1 ILE 34 HA -0.07 0.33 0.94 -0.75 4.18 4.63 2v9bB1 ILE 34 HB -0.01 -0.07 0.11 -0.04 1.89 1.87 2v9bB1 ILE 34 HG12 0.02 -0.02 -0.11 -0.04 1.49 1.34 2v9bB1 ILE 34 HG13 0.06 -0.15 -0.23 -0.04 1.21 0.85 2v9bB1 ILE 34 HG23 0.00 0.01 -0.18 -0.04 0.93 0.72 2v9bB1 ILE 34 HD13 0.04 0.04 -0.21 -0.04 0.88 0.71 2v9bB1 ILE 35 H -0.06 0.79 0.25 -0.55 8.25 8.68 2v9bB1 ILE 35 HA -0.04 0.12 1.01 -0.75 4.18 4.51 2v9bB1 ILE 35 HB -0.04 0.00 -0.02 -0.04 1.89 1.79 2v9bB1 ILE 35 HG12 -0.05 0.10 -0.06 -0.04 1.49 1.44 2v9bB1 ILE 35 HG13 -0.03 0.02 -0.11 -0.04 1.21 1.05 2v9bB1 ILE 35 HG23 -0.08 0.00 -0.17 -0.04 0.93 0.65 2v9bB1 ILE 35 HD13 -0.02 -0.05 -0.41 -0.04 0.88 0.36 2v9bB1 SER 36 H -0.02 0.11 0.04 -0.55 8.46 8.04 2v9bB1 SER 36 HA -0.01 0.27 0.69 -0.75 4.49 4.69 2v9bB1 SER 36 HB2 -0.01 -0.02 0.19 -0.04 3.95 4.08 2v9bB1 SER 36 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 2v9bB1 ALA 37 H -0.02 0.45 -0.57 -0.55 8.40 7.72 2v9bB1 ALA 37 HA -0.01 0.09 0.50 -0.75 4.34 4.17 2v9bB1 ALA 37 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.32 2v9bB1 SER 38 H -0.01 0.09 0.11 -0.55 8.46 8.11 2v9bB1 SER 38 HA -0.01 0.23 0.55 -0.75 4.49 4.51 2v9bB1 SER 38 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 2v9bB1 SER 38 HB3 -0.00 0.01 0.01 -0.04 3.93 3.91 2v9bB1 THR 39 H -0.01 0.03 -0.12 -0.55 8.28 7.63 2v9bB1 THR 39 HA -0.00 0.17 0.74 -0.75 4.39 4.54 2v9bB1 THR 39 HB -0.00 -0.05 0.06 -0.04 4.32 4.29 2v9bB1 THR 39 HG23 0.00 0.05 -0.12 -0.04 1.22 1.11 2v9bB1 CYS 40 H 0.00 0.17 0.11 -0.55 8.50 8.23 2v9bB1 CYS 40 HA -0.00 0.10 0.54 -0.75 4.58 4.46 2v9bB1 CYS 40 HB2 0.02 -0.09 0.05 -0.04 2.97 2.91 2v9bB1 CYS 40 HB3 0.04 0.28 0.05 -0.04 2.97 3.30 2v9bB1 PRO 41 HA 0.03 0.09 0.58 -0.51 4.44 4.63 2v9bB1 PRO 41 HB2 0.09 -0.12 -0.00 -0.04 2.28 2.20 2v9bB1 PRO 41 HB3 0.03 0.06 0.08 -0.04 2.02 2.16 2v9bB1 PRO 41 HG2 0.15 -0.02 -0.02 -0.04 2.03 2.10 2v9bB1 PRO 41 HG3 -0.01 0.06 0.02 -0.04 2.03 2.07 2v9bB1 PRO 41 HD2 0.02 0.17 0.17 -0.04 3.68 4.00 2v9bB1 PRO 41 HD3 -0.01 0.17 0.13 -0.04 3.65 3.90 2v9bB1 SER 42 H 0.03 0.13 0.11 -0.55 8.46 8.18 2v9bB1 SER 42 HA 0.01 0.13 0.24 -0.75 4.49 4.12 2v9bB1 SER 42 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 2v9bB1 SER 42 HB3 0.01 0.02 0.10 -0.04 3.93 4.01 2v9bB1 ASP 43 H 0.07 -0.01 -0.40 -0.55 8.40 7.51 2v9bB1 ASP 43 HA -0.07 0.18 0.67 -0.75 4.63 4.65 2v9bB1 ASP 43 HB2 -0.12 0.04 0.08 -0.04 2.71 2.67 2v9bB1 ASP 43 HB3 -0.01 -0.03 0.03 -0.04 2.70 2.66 2v9bB1 TYR 44 H 0.14 0.43 -0.61 -0.55 8.29 7.70 2v9bB1 TYR 44 HA -0.02 0.17 0.42 -0.75 4.56 4.37 2v9bB1 TYR 44 HB2 -0.03 -0.05 -0.02 -0.04 3.06 2.92 2v9bB1 TYR 44 HB3 -0.04 -0.06 -0.39 -0.04 2.98 2.44 2v9bB1 TYR 44 HD2 -0.02 -0.11 -0.24 -0.04 7.15 6.73 2v9bB1 TYR 44 HE2 -0.01 0.11 0.01 -0.04 6.85 6.92 2v9bB1 PRO 45 HA 0.02 0.14 0.47 -0.51 4.44 4.57 2v9bB1 PRO 45 HB2 -0.00 -0.07 0.02 -0.04 2.28 2.18 2v9bB1 PRO 45 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 2v9bB1 PRO 45 HG2 -0.02 -0.08 -0.19 -0.04 2.03 1.69 2v9bB1 PRO 45 HG3 -0.03 0.05 -0.01 -0.04 2.03 2.00 2v9bB1 PRO 45 HD2 -0.07 0.16 -0.06 -0.04 3.68 3.66 2v9bB1 PRO 45 HD3 -0.06 0.12 -0.53 -0.04 3.65 3.14 2v9bB1 LYS 46 H 0.01 0.60 -0.27 -0.55 8.42 8.20 2v9bB1 LYS 46 HA -0.00 0.29 0.65 -0.75 4.32 4.51 2v9bB1 LYS 46 HB2 -0.00 -0.02 -0.28 -0.04 1.87 1.52 2v9bB1 LYS 46 HB3 -0.00 -0.03 -0.15 -0.04 1.79 1.56 2v9bB1 LYS 46 HG2 -0.02 0.17 -0.33 -0.04 1.46 1.23 2v9bB1 LYS 46 HG3 -0.01 -0.26 -0.27 -0.04 1.46 0.88 2v9bB1 LYS 46 HD2 -0.01 -0.02 -0.11 -0.04 1.69 1.51 2v9bB1 LYS 46 HD3 -0.01 0.15 -0.42 -0.04 1.68 1.36 2v9bB1 LYS 46 HE2 -0.02 0.08 -0.10 -0.04 2.99 2.91 2v9bB1 LYS 46 HE3 -0.02 -0.11 -0.05 -0.04 2.99 2.77