============================================================================= 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 9 0.840 -10.230 4.721 -4.926 -99.200 -91.000 TYR 10 0.840 -3.630 6.424 0.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kj6A8 GLY 1 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.66 1kj6A8 GLY 1 HA3 -0.00 -0.03 0.14 -0.51 4.01 3.61 1kj6A8 ILE 2 H -0.01 0.33 0.12 -0.55 8.25 8.14 1kj6A8 ILE 2 HA -0.01 0.07 0.52 -0.75 4.18 4.01 1kj6A8 ILE 2 HB -0.01 -0.02 -0.33 -0.04 1.89 1.49 1kj6A8 ILE 2 HG12 -0.00 0.20 0.20 -0.04 1.49 1.85 1kj6A8 ILE 2 HG13 -0.00 -0.05 -0.00 -0.04 1.21 1.12 1kj6A8 ILE 2 HG23 -0.01 -0.03 -0.21 -0.04 0.93 0.64 1kj6A8 ILE 2 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.86 1kj6A8 ILE 3 H -0.01 0.26 0.14 -0.55 8.25 8.09 1kj6A8 ILE 3 HA -0.03 0.02 0.53 -0.75 4.18 3.94 1kj6A8 ILE 3 HB -0.02 0.16 -0.06 -0.04 1.89 1.93 1kj6A8 ILE 3 HG12 -0.02 0.05 -0.27 -0.04 1.49 1.21 1kj6A8 ILE 3 HG13 -0.04 -0.07 0.05 -0.04 1.21 1.11 1kj6A8 ILE 3 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.81 1kj6A8 ILE 3 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1kj6A8 ASN 4 H -0.04 0.13 0.08 -0.55 8.53 8.16 1kj6A8 ASN 4 HA -0.02 0.20 0.81 -0.75 4.76 4.99 1kj6A8 ASN 4 HB2 -0.02 -0.05 -0.04 -0.04 2.88 2.74 1kj6A8 ASN 4 HB3 -0.02 0.01 0.04 -0.04 2.79 2.77 1kj6A8 ASN 4 HD21 -0.01 -0.08 -0.31 -0.04 7.03 6.59 1kj6A8 ASN 4 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 1kj6A8 THR 5 H -0.05 0.06 0.12 -0.55 8.28 7.86 1kj6A8 THR 5 HA -0.07 0.25 0.80 -0.75 4.39 4.62 1kj6A8 THR 5 HB -0.23 0.10 0.07 -0.04 4.32 4.22 1kj6A8 THR 5 HG23 -0.11 0.00 0.09 -0.04 1.22 1.17 1kj6A8 LEU 6 H -0.25 0.18 0.14 -0.55 8.37 7.90 1kj6A8 LEU 6 HA -0.26 0.08 0.69 -0.75 4.35 4.10 1kj6A8 LEU 6 HB2 -0.06 -0.08 -0.02 -0.04 1.64 1.45 1kj6A8 LEU 6 HB3 0.04 0.09 0.08 -0.04 1.64 1.80 1kj6A8 LEU 6 HG -0.70 0.01 0.21 -0.04 1.64 1.11 1kj6A8 LEU 6 HD13 0.05 -0.03 -0.22 -0.04 0.93 0.69 1kj6A8 LEU 6 HD23 -0.11 0.03 0.05 -0.04 0.89 0.82 1kj6A8 GLN 7 H -0.39 0.09 0.31 -0.55 8.47 7.93 1kj6A8 GLN 7 HA -0.01 0.27 0.98 -0.75 4.36 4.85 1kj6A8 GLN 7 HB2 -0.07 0.04 0.01 -0.04 2.15 2.09 1kj6A8 GLN 7 HB3 0.02 0.13 0.12 -0.04 2.02 2.24 1kj6A8 GLN 7 HG2 -0.05 0.02 -0.20 -0.04 2.40 2.12 1kj6A8 GLN 7 HG3 -0.15 -0.02 -0.18 -0.04 2.39 1.99 1kj6A8 GLN 7 HE21 -0.09 0.18 0.10 -0.04 6.97 7.12 1kj6A8 GLN 7 HE22 -0.05 0.13 0.13 -0.04 7.69 7.86 1kj6A8 LYS 8 H -0.62 -0.03 0.24 -0.55 8.42 7.46 1kj6A8 LYS 8 HA -0.14 0.23 0.64 -0.75 4.32 4.29 1kj6A8 LYS 8 HB2 -0.52 -0.06 0.17 -0.04 1.87 1.42 1kj6A8 LYS 8 HB3 -0.08 0.07 0.08 -0.04 1.79 1.82 1kj6A8 LYS 8 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 1kj6A8 LYS 8 HG3 -0.05 0.07 0.12 -0.04 1.46 1.56 1kj6A8 LYS 8 HD2 -0.12 -0.11 -0.04 -0.04 1.69 1.38 1kj6A8 LYS 8 HD3 -0.10 0.01 0.06 -0.04 1.68 1.60 1kj6A8 LYS 8 HE2 -0.03 0.04 0.03 -0.04 2.99 2.99 1kj6A8 LYS 8 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 1kj6A8 TYR 9 H -0.50 -0.10 -0.42 -0.55 8.29 6.72 1kj6A8 TYR 9 HA 0.04 0.21 0.50 -0.75 4.56 4.56 1kj6A8 TYR 9 HB2 0.02 0.01 0.04 -0.04 3.06 3.09 1kj6A8 TYR 9 HB3 0.02 0.16 0.04 -0.04 2.98 3.15 1kj6A8 TYR 9 HD2 -0.01 0.14 -0.26 -0.04 7.15 6.97 1kj6A8 TYR 9 HE2 -0.03 0.06 -0.04 -0.04 6.85 6.80 1kj6A8 TYR 10 H 0.04 0.10 -0.27 -0.55 8.29 7.60 1kj6A8 TYR 10 HA 0.04 0.13 0.34 -0.75 4.56 4.31 1kj6A8 TYR 10 HB2 -0.06 -0.04 0.21 -0.04 3.06 3.12 1kj6A8 TYR 10 HB3 -0.02 -0.00 -0.15 -0.04 2.98 2.77 1kj6A8 TYR 10 HD2 -0.01 0.04 0.19 -0.04 7.15 7.33 1kj6A8 TYR 10 HE2 0.00 -0.02 0.04 -0.04 6.85 6.83 1kj6A8 CYS 11 H 0.12 0.11 -0.41 -0.55 8.50 7.77 1kj6A8 CYS 11 HA 0.02 0.14 0.55 -0.75 4.58 4.54 1kj6A8 CYS 11 HB2 0.03 -0.04 -0.11 -0.04 2.97 2.81 1kj6A8 CYS 11 HB3 0.03 0.13 -0.19 -0.04 2.97 2.91 1kj6A8 ARG 12 H 0.13 0.08 -0.67 -0.55 8.46 7.45 1kj6A8 ARG 12 HA 0.06 0.16 0.55 -0.75 4.34 4.36 1kj6A8 ARG 12 HB2 0.10 -0.00 0.03 -0.04 1.90 1.99 1kj6A8 ARG 12 HB3 0.18 0.04 0.14 -0.04 1.80 2.11 1kj6A8 ARG 12 HG2 0.06 -0.02 -0.02 -0.04 1.67 1.64 1kj6A8 ARG 12 HG3 0.05 0.05 -0.19 -0.04 1.67 1.55 1kj6A8 ARG 12 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 1kj6A8 ARG 12 HD3 0.03 0.02 0.07 -0.04 3.22 3.30 1kj6A8 VAL 13 H 0.14 0.21 -0.22 -0.55 8.24 7.81 1kj6A8 VAL 13 HA 0.06 0.14 0.63 -0.75 4.13 4.22 1kj6A8 VAL 13 HB 0.09 0.01 -0.01 -0.04 2.12 2.17 1kj6A8 VAL 13 HG13 0.10 0.01 -0.04 -0.04 0.97 0.99 1kj6A8 VAL 13 HG23 0.22 0.02 0.04 -0.04 0.95 1.18 1kj6A8 ARG 14 H 0.09 0.08 -0.22 -0.55 8.46 7.86 1kj6A8 ARG 14 HA 0.03 0.09 0.26 -0.75 4.34 3.96 1kj6A8 ARG 14 HB2 0.02 0.00 0.20 -0.04 1.90 2.08 1kj6A8 ARG 14 HB3 0.04 0.19 0.06 -0.04 1.80 2.04 1kj6A8 ARG 14 HG2 0.10 0.00 -0.14 -0.04 1.67 1.59 1kj6A8 ARG 14 HG3 0.04 -0.01 0.01 -0.04 1.67 1.67 1kj6A8 ARG 14 HD2 0.09 -0.04 -0.27 -0.04 3.22 2.96 1kj6A8 ARG 14 HD3 0.12 -0.04 -0.07 -0.04 3.22 3.19 1kj6A8 GLY 15 H 0.03 0.21 -0.13 -0.55 8.43 7.99 1kj6A8 GLY 15 HA2 -0.06 0.08 0.39 -0.51 4.01 3.91 1kj6A8 GLY 15 HA3 -0.01 -0.11 0.44 -0.51 4.01 3.82 1kj6A8 GLY 16 H -0.01 0.08 -0.03 -0.55 8.43 7.92 1kj6A8 GLY 16 HA2 -0.01 0.10 0.44 -0.51 4.01 4.03 1kj6A8 GLY 16 HA3 -0.02 0.00 0.50 -0.51 4.01 3.98 1kj6A8 ARG 17 H -0.02 0.57 0.32 -0.55 8.46 8.78 1kj6A8 ARG 17 HA -0.00 0.24 0.96 -0.75 4.34 4.79 1kj6A8 ARG 17 HB2 -0.01 -0.01 0.18 -0.04 1.90 2.02 1kj6A8 ARG 17 HB3 -0.01 0.01 0.03 -0.04 1.80 1.80 1kj6A8 ARG 17 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 1kj6A8 ARG 17 HG3 -0.01 -0.09 -0.19 -0.04 1.67 1.33 1kj6A8 ARG 17 HD2 -0.01 -0.10 -0.14 -0.04 3.22 2.93 1kj6A8 ARG 17 HD3 -0.01 0.13 -0.16 -0.04 3.22 3.14 1kj6A8 CYS 18 H -0.00 0.24 0.21 -0.55 8.50 8.40 1kj6A8 CYS 18 HA -0.01 0.15 1.07 -0.75 4.58 5.03 1kj6A8 CYS 18 HB2 -0.00 -0.02 0.01 -0.04 2.97 2.93 1kj6A8 CYS 18 HB3 -0.00 0.06 -0.06 -0.04 2.97 2.93 1kj6A8 ALA 19 H -0.01 0.51 0.23 -0.55 8.40 8.58 1kj6A8 ALA 19 HA -0.00 0.20 0.86 -0.75 4.34 4.64 1kj6A8 ALA 19 HB3 -0.01 0.04 -0.29 -0.04 1.41 1.11 1kj6A8 VAL 20 H -0.00 0.16 0.13 -0.55 8.24 7.97 1kj6A8 VAL 20 HA -0.00 0.13 0.57 -0.75 4.13 4.08 1kj6A8 VAL 20 HB -0.00 -0.03 0.09 -0.04 2.12 2.14 1kj6A8 VAL 20 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.92 1kj6A8 VAL 20 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 1kj6A8 LEU 21 H -0.00 -0.04 -0.00 -0.55 8.37 7.78 1kj6A8 LEU 21 HA -0.00 0.33 0.88 -0.75 4.35 4.81 1kj6A8 LEU 21 HB2 -0.00 -0.10 0.14 -0.04 1.64 1.64 1kj6A8 LEU 21 HB3 -0.00 0.06 0.04 -0.04 1.64 1.70 1kj6A8 LEU 21 HG -0.00 -0.02 -0.59 -0.04 1.64 0.99 1kj6A8 LEU 21 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1kj6A8 LEU 21 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 1kj6A8 SER 22 H -0.00 0.07 0.16 -0.55 8.46 8.14 1kj6A8 SER 22 HA -0.00 0.22 0.92 -0.75 4.49 4.87 1kj6A8 SER 22 HB2 -0.00 0.16 -0.03 -0.04 3.95 4.04 1kj6A8 SER 22 HB3 -0.00 0.05 0.04 -0.04 3.93 3.97 1kj6A8 CYS 23 H -0.01 0.13 0.04 -0.55 8.50 8.11 1kj6A8 CYS 23 HA -0.01 -0.03 0.18 -0.75 4.58 3.97 1kj6A8 CYS 23 HB2 -0.01 -0.00 0.00 -0.04 2.97 2.92 1kj6A8 CYS 23 HB3 -0.01 0.24 -0.15 -0.04 2.97 3.00 1kj6A8 LEU 24 H -0.01 0.06 -0.00 -0.55 8.37 7.87 1kj6A8 LEU 24 HA -0.01 0.25 0.74 -0.75 4.35 4.58 1kj6A8 LEU 24 HB2 -0.01 -0.03 0.02 -0.04 1.64 1.58 1kj6A8 LEU 24 HB3 -0.01 -0.11 -0.03 -0.04 1.64 1.45 1kj6A8 LEU 24 HG -0.01 0.02 -0.03 -0.04 1.64 1.57 1kj6A8 LEU 24 HD13 -0.01 0.03 0.03 -0.04 0.93 0.94 1kj6A8 LEU 24 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.73 1kj6A8 PRO 25 HA -0.01 0.12 0.34 -0.51 4.44 4.38 1kj6A8 PRO 25 HB2 -0.01 0.03 -0.03 -0.04 2.28 2.23 1kj6A8 PRO 25 HB3 -0.01 0.04 0.10 -0.04 2.02 2.12 1kj6A8 PRO 25 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 1kj6A8 PRO 25 HG3 -0.01 0.07 0.07 -0.04 2.03 2.13 1kj6A8 PRO 25 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1kj6A8 PRO 25 HD3 -0.01 0.25 0.26 -0.04 3.65 4.11 1kj6A8 LYS 26 H -0.01 0.01 -0.59 -0.55 8.42 7.28 1kj6A8 LYS 26 HA -0.01 0.20 0.67 -0.75 4.32 4.42 1kj6A8 LYS 26 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.77 1kj6A8 LYS 26 HB3 -0.01 0.01 0.16 -0.04 1.79 1.91 1kj6A8 LYS 26 HG2 -0.01 -0.05 -0.14 -0.04 1.46 1.22 1kj6A8 LYS 26 HG3 -0.01 0.00 -0.01 -0.04 1.46 1.40 1kj6A8 LYS 26 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 1kj6A8 LYS 26 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1kj6A8 LYS 26 HE2 -0.01 0.09 -0.09 -0.04 2.99 2.94 1kj6A8 LYS 26 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1kj6A8 GLU 27 H -0.01 0.55 -0.41 -0.55 8.60 8.18 1kj6A8 GLU 27 HA -0.02 0.17 0.51 -0.75 4.29 4.20 1kj6A8 GLU 27 HB2 -0.03 -0.11 -0.45 -0.04 2.09 1.47 1kj6A8 GLU 27 HB3 -0.02 0.00 -0.90 -0.04 1.99 1.03 1kj6A8 GLU 27 HG2 -0.01 -0.20 -0.48 -0.04 2.34 1.61 1kj6A8 GLU 27 HG3 -0.02 -0.14 -0.20 -0.04 2.34 1.95 1kj6A8 GLU 28 H -0.03 0.45 0.17 -0.55 8.60 8.64 1kj6A8 GLU 28 HA -0.02 0.19 0.84 -0.75 4.29 4.54 1kj6A8 GLU 28 HB2 -0.03 0.00 0.12 -0.04 2.09 2.14 1kj6A8 GLU 28 HB3 -0.03 0.01 0.01 -0.04 1.99 1.95 1kj6A8 GLU 28 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.28 1kj6A8 GLU 28 HG3 -0.06 -0.13 -0.11 -0.04 2.34 2.00 1kj6A8 GLN 29 H -0.03 0.14 0.17 -0.55 8.47 8.21 1kj6A8 GLN 29 HA -0.04 0.47 0.96 -0.75 4.36 5.00 1kj6A8 GLN 29 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.17 1kj6A8 GLN 29 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 1kj6A8 GLN 29 HG2 -0.02 0.04 0.27 -0.04 2.40 2.64 1kj6A8 GLN 29 HG3 -0.01 -0.09 -0.01 -0.04 2.39 2.23 1kj6A8 GLN 29 HE21 -0.01 -0.13 -0.13 -0.04 6.97 6.67 1kj6A8 GLN 29 HE22 0.00 -0.01 -0.18 -0.04 7.69 7.46 1kj6A8 ILE 30 H -0.07 0.37 0.35 -0.55 8.25 8.35 1kj6A8 ILE 30 HA -0.14 0.23 0.90 -0.75 4.18 4.42 1kj6A8 ILE 30 HB -0.47 -0.07 -0.15 -0.04 1.89 1.16 1kj6A8 ILE 30 HG12 -0.14 0.07 -0.20 -0.04 1.49 1.18 1kj6A8 ILE 30 HG13 -0.11 -0.09 -0.14 -0.04 1.21 0.84 1kj6A8 ILE 30 HG23 -0.52 0.03 -0.08 -0.04 0.93 0.32 1kj6A8 ILE 30 HD13 -0.16 0.01 -0.22 -0.04 0.88 0.47 1kj6A8 GLY 31 H -0.03 0.06 0.28 -0.55 8.43 8.21 1kj6A8 GLY 31 HA2 0.04 0.23 0.61 -0.51 4.01 4.38 1kj6A8 GLY 31 HA3 0.03 -0.02 0.30 -0.51 4.01 3.81 1kj6A8 LYS 32 H 0.00 0.33 0.10 -0.55 8.42 8.29 1kj6A8 LYS 32 HA -0.00 0.13 0.95 -0.75 4.32 4.65 1kj6A8 LYS 32 HB2 -0.00 0.11 -0.05 -0.04 1.87 1.89 1kj6A8 LYS 32 HB3 -0.00 0.03 -0.20 -0.04 1.79 1.57 1kj6A8 LYS 32 HG2 -0.00 -0.05 -0.34 -0.04 1.46 1.03 1kj6A8 LYS 32 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.40 1kj6A8 LYS 32 HD2 -0.01 0.07 -0.02 -0.04 1.69 1.69 1kj6A8 LYS 32 HD3 -0.00 0.05 -0.13 -0.04 1.68 1.55 1kj6A8 LYS 32 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.99 1kj6A8 LYS 32 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.85 1kj6A8 CYS 33 H 0.00 0.11 -0.30 -0.55 8.50 7.76 1kj6A8 CYS 33 HA 0.01 0.09 0.22 -0.75 4.58 4.15 1kj6A8 CYS 33 HB2 0.00 0.05 -0.17 -0.04 2.97 2.82 1kj6A8 CYS 33 HB3 0.00 -0.02 -0.16 -0.04 2.97 2.76 1kj6A8 SER 34 H 0.00 -0.01 -0.76 -0.55 8.46 7.15 1kj6A8 SER 34 HA 0.01 0.27 0.75 -0.75 4.49 4.77 1kj6A8 SER 34 HB2 0.00 0.08 -0.16 -0.04 3.95 3.84 1kj6A8 SER 34 HB3 0.00 -0.50 0.24 -0.04 3.93 3.64 1kj6A8 THR 35 H 0.00 -0.20 0.18 -0.55 8.28 7.71 1kj6A8 THR 35 HA -0.00 0.28 0.87 -0.75 4.39 4.79 1kj6A8 THR 35 HB 0.00 0.09 0.08 -0.04 4.32 4.45 1kj6A8 THR 35 HG23 0.00 0.01 -0.14 -0.04 1.22 1.06 1kj6A8 ARG 36 H -0.00 -0.42 0.30 -0.55 8.46 7.79 1kj6A8 ARG 36 HA -0.00 0.18 0.50 -0.75 4.34 4.26 1kj6A8 ARG 36 HB2 -0.00 0.04 0.11 -0.04 1.90 2.01 1kj6A8 ARG 36 HB3 -0.00 0.16 -0.08 -0.04 1.80 1.84 1kj6A8 ARG 36 HG2 -0.00 -0.01 -0.14 -0.04 1.67 1.48 1kj6A8 ARG 36 HG3 -0.00 -0.06 -0.08 -0.04 1.67 1.49 1kj6A8 ARG 36 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1kj6A8 ARG 36 HD3 -0.00 0.03 -0.09 -0.04 3.22 3.12 1kj6A8 GLY 37 H -0.00 -0.43 0.26 -0.55 8.43 7.72 1kj6A8 GLY 37 HA2 -0.00 0.19 0.66 -0.51 4.01 4.35 1kj6A8 GLY 37 HA3 -0.00 -0.01 0.41 -0.51 4.01 3.90 1kj6A8 ARG 38 H 0.00 -0.19 0.11 -0.55 8.46 7.83 1kj6A8 ARG 38 HA -0.00 0.30 0.48 -0.75 4.34 4.36 1kj6A8 ARG 38 HB2 0.00 -0.20 -0.06 -0.04 1.90 1.61 1kj6A8 ARG 38 HB3 -0.00 0.17 0.17 -0.04 1.80 2.10 1kj6A8 ARG 38 HG2 -0.00 0.13 0.20 -0.04 1.67 1.96 1kj6A8 ARG 38 HG3 0.00 -0.13 -0.00 -0.04 1.67 1.50 1kj6A8 ARG 38 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1kj6A8 ARG 38 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1kj6A8 LYS 39 H -0.00 0.35 0.14 -0.55 8.42 8.35 1kj6A8 LYS 39 HA -0.00 -0.04 0.79 -0.75 4.32 4.31 1kj6A8 LYS 39 HB2 -0.01 -0.08 -0.15 -0.04 1.87 1.59 1kj6A8 LYS 39 HB3 -0.01 0.10 0.17 -0.04 1.79 2.01 1kj6A8 LYS 39 HG2 -0.00 0.04 -0.15 -0.04 1.46 1.30 1kj6A8 LYS 39 HG3 -0.00 0.11 -1.29 -0.04 1.46 0.24 1kj6A8 LYS 39 HD2 -0.00 0.44 -0.11 -0.04 1.69 1.97 1kj6A8 LYS 39 HD3 -0.01 -0.20 -0.26 -0.04 1.68 1.18 1kj6A8 LYS 39 HE2 -0.01 -0.24 0.06 -0.04 2.99 2.77 1kj6A8 LYS 39 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1kj6A8 CYS 40 H -0.01 0.62 0.26 -0.55 8.50 8.81 1kj6A8 CYS 40 HA -0.01 0.28 1.08 -0.75 4.58 5.18 1kj6A8 CYS 40 HB2 -0.01 -0.10 -0.18 -0.04 2.97 2.65 1kj6A8 CYS 40 HB3 -0.03 -0.06 -0.06 -0.04 2.97 2.78 1kj6A8 CYS 41 H -0.02 0.55 0.15 -0.55 8.50 8.63 1kj6A8 CYS 41 HA -0.04 0.58 0.99 -0.75 4.58 5.36 1kj6A8 CYS 41 HB2 -0.02 -0.04 -0.15 -0.04 2.97 2.73 1kj6A8 CYS 41 HB3 -0.02 0.13 -0.31 -0.04 2.97 2.73 1kj6A8 ARG 42 H -0.05 0.64 0.20 -0.55 8.46 8.69 1kj6A8 ARG 42 HA -0.04 0.07 0.91 -0.75 4.34 4.53 1kj6A8 ARG 42 HB2 -0.05 0.18 0.00 -0.04 1.90 1.99 1kj6A8 ARG 42 HB3 -0.08 -0.06 -0.13 -0.04 1.80 1.48 1kj6A8 ARG 42 HG2 -0.13 -0.01 -0.06 -0.04 1.67 1.43 1kj6A8 ARG 42 HG3 -0.07 -0.13 0.16 -0.04 1.67 1.59 1kj6A8 ARG 42 HD2 -0.04 0.02 -0.21 -0.04 3.22 2.95 1kj6A8 ARG 42 HD3 -0.06 0.11 -0.07 -0.04 3.22 3.16 1kj6A8 ARG 43 H -0.02 0.09 0.14 -0.55 8.46 8.12 1kj6A8 ARG 43 HA -0.02 0.22 0.55 -0.75 4.34 4.34 1kj6A8 ARG 43 HB2 -0.01 -0.09 0.17 -0.04 1.90 1.93 1kj6A8 ARG 43 HB3 -0.01 0.11 0.01 -0.04 1.80 1.87 1kj6A8 ARG 43 HG2 -0.01 0.08 0.13 -0.04 1.67 1.83 1kj6A8 ARG 43 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 1kj6A8 ARG 43 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 1kj6A8 ARG 43 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.15 1kj6A8 LYS 44 H -0.01 0.35 0.29 -0.55 8.42 8.50 1kj6A8 LYS 44 HA -0.02 0.03 0.45 -0.75 4.32 4.04 1kj6A8 LYS 44 HB2 -0.01 0.03 0.12 -0.04 1.87 1.97 1kj6A8 LYS 44 HB3 -0.01 0.13 -0.03 -0.04 1.79 1.84 1kj6A8 LYS 44 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 1kj6A8 LYS 44 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1kj6A8 LYS 44 HD2 -0.02 -0.05 -0.09 -0.04 1.69 1.49 1kj6A8 LYS 44 HD3 -0.01 0.05 -0.19 -0.04 1.68 1.49 1kj6A8 LYS 44 HE2 -0.01 0.08 -0.11 -0.04 2.99 2.91 1kj6A8 LYS 44 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1kj6A8 LYS 45 H -0.01 0.04 0.08 -0.55 8.42 7.98 1kj6A8 LYS 45 HA -0.01 0.15 0.21 -0.75 4.32 3.92 1kj6A8 LYS 45 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1kj6A8 LYS 45 HB3 -0.01 0.03 0.09 -0.04 1.79 1.86 1kj6A8 LYS 45 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1kj6A8 LYS 45 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 1kj6A8 LYS 45 HD2 -0.00 0.03 0.04 -0.04 1.69 1.72 1kj6A8 LYS 45 HD3 -0.01 -0.03 0.08 -0.04 1.68 1.68 1kj6A8 LYS 45 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1kj6A8 LYS 45 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96