============================================================================= 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 10.309 3.261 4.134 -99.200 -91.000 TYR 10 0.840 4.849 6.850 -1.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kj6A5 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.58 1kj6A5 GLY 1 HA3 -0.00 -0.07 0.22 -0.51 4.01 3.65 1kj6A5 ILE 2 H 0.00 0.06 0.10 -0.55 8.25 7.86 1kj6A5 ILE 2 HA -0.01 0.04 0.57 -0.75 4.18 4.03 1kj6A5 ILE 2 HB 0.02 -0.03 0.11 -0.04 1.89 1.95 1kj6A5 ILE 2 HG12 0.02 0.03 0.02 -0.04 1.49 1.51 1kj6A5 ILE 2 HG13 0.01 -0.10 0.22 -0.04 1.21 1.30 1kj6A5 ILE 2 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.85 1kj6A5 ILE 2 HD13 0.07 -0.01 0.04 -0.04 0.88 0.94 1kj6A5 ILE 3 H -0.02 0.15 0.22 -0.55 8.25 8.05 1kj6A5 ILE 3 HA -0.01 0.27 0.89 -0.75 4.18 4.58 1kj6A5 ILE 3 HB -0.02 -0.23 0.13 -0.04 1.89 1.74 1kj6A5 ILE 3 HG12 -0.04 0.06 -0.04 -0.04 1.49 1.43 1kj6A5 ILE 3 HG13 -0.04 0.09 -0.07 -0.04 1.21 1.14 1kj6A5 ILE 3 HG23 -0.01 0.05 0.04 -0.04 0.93 0.97 1kj6A5 ILE 3 HD13 -0.07 0.05 -0.08 -0.04 0.88 0.73 1kj6A5 ASN 4 H -0.00 0.16 0.15 -0.55 8.53 8.30 1kj6A5 ASN 4 HA -0.00 0.15 0.50 -0.75 4.76 4.65 1kj6A5 ASN 4 HB2 0.00 -0.00 0.15 -0.04 2.88 2.99 1kj6A5 ASN 4 HB3 0.01 -0.01 0.04 -0.04 2.79 2.79 1kj6A5 ASN 4 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 1kj6A5 ASN 4 HD22 0.01 0.01 0.05 -0.04 7.74 7.76 1kj6A5 THR 5 H -0.02 -0.07 -0.59 -0.55 8.28 7.06 1kj6A5 THR 5 HA -0.04 0.28 0.75 -0.75 4.39 4.63 1kj6A5 THR 5 HB 0.00 -0.17 0.10 -0.04 4.32 4.22 1kj6A5 THR 5 HG23 0.03 0.04 0.09 -0.04 1.22 1.33 1kj6A5 LEU 6 H -0.21 0.21 0.07 -0.55 8.37 7.90 1kj6A5 LEU 6 HA -0.12 0.25 0.89 -0.75 4.35 4.62 1kj6A5 LEU 6 HB2 0.28 -0.01 0.12 -0.04 1.64 2.00 1kj6A5 LEU 6 HB3 -0.01 0.13 -0.11 -0.04 1.64 1.61 1kj6A5 LEU 6 HG -0.98 -0.02 0.00 -0.04 1.64 0.59 1kj6A5 LEU 6 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.65 1kj6A5 LEU 6 HD23 -0.34 0.04 -0.04 -0.04 0.89 0.52 1kj6A5 GLN 7 H -0.07 0.21 -0.07 -0.55 8.47 7.99 1kj6A5 GLN 7 HA 0.16 0.12 0.53 -0.75 4.36 4.41 1kj6A5 GLN 7 HB2 -0.03 0.11 0.04 -0.04 2.15 2.23 1kj6A5 GLN 7 HB3 0.05 -0.01 0.24 -0.04 2.02 2.26 1kj6A5 GLN 7 HG2 0.15 0.05 0.08 -0.04 2.40 2.64 1kj6A5 GLN 7 HG3 0.01 -0.09 0.06 -0.04 2.39 2.32 1kj6A5 GLN 7 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 1kj6A5 GLN 7 HE22 0.00 0.06 0.01 -0.04 7.69 7.72 1kj6A5 LYS 8 H -0.43 0.01 -0.73 -0.55 8.42 6.71 1kj6A5 LYS 8 HA -0.21 0.23 0.57 -0.75 4.32 4.16 1kj6A5 LYS 8 HB2 -1.36 0.02 -0.07 -0.04 1.87 0.41 1kj6A5 LYS 8 HB3 -0.32 0.08 0.07 -0.04 1.79 1.58 1kj6A5 LYS 8 HG2 -0.39 -0.18 -0.01 -0.04 1.46 0.84 1kj6A5 LYS 8 HG3 -0.25 0.11 -0.01 -0.04 1.46 1.26 1kj6A5 LYS 8 HD2 -0.16 0.02 -0.17 -0.04 1.69 1.34 1kj6A5 LYS 8 HD3 -0.13 -0.09 -0.08 -0.04 1.68 1.35 1kj6A5 LYS 8 HE2 -0.07 0.20 0.03 -0.04 2.99 3.11 1kj6A5 LYS 8 HE3 -0.10 -0.00 -0.01 -0.04 2.99 2.83 1kj6A5 TYR 9 H -0.32 0.29 -0.21 -0.55 8.29 7.50 1kj6A5 TYR 9 HA 0.03 0.15 0.47 -0.75 4.56 4.47 1kj6A5 TYR 9 HB2 0.00 -0.02 0.07 -0.04 3.06 3.07 1kj6A5 TYR 9 HB3 0.01 0.11 0.06 -0.04 2.98 3.12 1kj6A5 TYR 9 HD2 -0.03 0.09 -0.14 -0.04 7.15 7.02 1kj6A5 TYR 9 HE2 -0.04 0.03 -0.04 -0.04 6.85 6.76 1kj6A5 TYR 10 H 0.11 0.10 0.05 -0.55 8.29 8.01 1kj6A5 TYR 10 HA 0.08 0.10 0.41 -0.75 4.56 4.40 1kj6A5 TYR 10 HB2 -0.00 -0.09 0.10 -0.04 3.06 3.02 1kj6A5 TYR 10 HB3 0.01 0.14 -0.17 -0.04 2.98 2.93 1kj6A5 TYR 10 HD2 0.02 -0.05 0.06 -0.04 7.15 7.14 1kj6A5 TYR 10 HE2 0.02 0.00 0.02 -0.04 6.85 6.85 1kj6A5 CYS 11 H 0.14 0.13 -0.43 -0.55 8.50 7.80 1kj6A5 CYS 11 HA 0.06 0.21 0.42 -0.75 4.58 4.52 1kj6A5 CYS 11 HB2 0.02 -0.03 -0.07 -0.04 2.97 2.86 1kj6A5 CYS 11 HB3 0.05 0.01 -0.18 -0.04 2.97 2.80 1kj6A5 ARG 12 H 0.14 0.04 -0.69 -0.55 8.46 7.40 1kj6A5 ARG 12 HA 0.06 0.13 0.49 -0.75 4.34 4.27 1kj6A5 ARG 12 HB2 0.10 -0.01 0.03 -0.04 1.90 1.98 1kj6A5 ARG 12 HB3 0.17 0.08 0.13 -0.04 1.80 2.14 1kj6A5 ARG 12 HG2 0.08 -0.01 -0.02 -0.04 1.67 1.67 1kj6A5 ARG 12 HG3 0.05 0.04 -0.04 -0.04 1.67 1.68 1kj6A5 ARG 12 HD2 0.04 0.01 0.04 -0.04 3.22 3.26 1kj6A5 ARG 12 HD3 0.06 -0.02 0.01 -0.04 3.22 3.22 1kj6A5 VAL 13 H 0.13 0.18 -0.33 -0.55 8.24 7.67 1kj6A5 VAL 13 HA 0.04 0.14 0.66 -0.75 4.13 4.22 1kj6A5 VAL 13 HB 0.06 -0.01 -0.03 -0.04 2.12 2.10 1kj6A5 VAL 13 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 1kj6A5 VAL 13 HG23 0.17 0.01 0.07 -0.04 0.95 1.16 1kj6A5 ARG 14 H 0.11 0.19 -0.22 -0.55 8.46 7.98 1kj6A5 ARG 14 HA 0.04 0.15 0.50 -0.75 4.34 4.28 1kj6A5 ARG 14 HB2 0.04 -0.01 0.22 -0.04 1.90 2.10 1kj6A5 ARG 14 HB3 0.04 0.05 0.07 -0.04 1.80 1.92 1kj6A5 ARG 14 HG2 0.08 0.02 -0.42 -0.04 1.67 1.31 1kj6A5 ARG 14 HG3 0.14 0.06 -0.03 -0.04 1.67 1.80 1kj6A5 ARG 14 HD2 0.14 -0.04 -0.02 -0.04 3.22 3.26 1kj6A5 ARG 14 HD3 0.06 0.00 0.03 -0.04 3.22 3.27 1kj6A5 GLY 15 H 0.04 0.23 -0.24 -0.55 8.43 7.92 1kj6A5 GLY 15 HA2 0.00 0.17 0.86 -0.51 4.01 4.53 1kj6A5 GLY 15 HA3 0.02 -0.06 0.40 -0.51 4.01 3.86 1kj6A5 GLY 16 H 0.01 0.15 -0.04 -0.55 8.43 8.01 1kj6A5 GLY 16 HA2 0.01 0.07 0.42 -0.51 4.01 4.00 1kj6A5 GLY 16 HA3 0.00 -0.01 0.57 -0.51 4.01 4.06 1kj6A5 ARG 17 H 0.00 0.60 0.34 -0.55 8.46 8.85 1kj6A5 ARG 17 HA 0.01 0.24 0.97 -0.75 4.34 4.81 1kj6A5 ARG 17 HB2 0.00 -0.02 0.17 -0.04 1.90 2.01 1kj6A5 ARG 17 HB3 0.00 0.03 0.04 -0.04 1.80 1.83 1kj6A5 ARG 17 HG2 -0.00 0.07 0.08 -0.04 1.67 1.78 1kj6A5 ARG 17 HG3 -0.00 -0.10 -0.21 -0.04 1.67 1.32 1kj6A5 ARG 17 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 1kj6A5 ARG 17 HD3 -0.00 -0.07 -0.08 -0.04 3.22 3.04 1kj6A5 CYS 18 H 0.00 0.24 0.21 -0.55 8.50 8.40 1kj6A5 CYS 18 HA 0.00 0.13 1.15 -0.75 4.58 5.11 1kj6A5 CYS 18 HB2 0.01 0.00 0.06 -0.04 2.97 3.00 1kj6A5 CYS 18 HB3 0.01 0.04 0.05 -0.04 2.97 3.03 1kj6A5 ALA 19 H -0.00 0.48 0.25 -0.55 8.40 8.58 1kj6A5 ALA 19 HA 0.00 0.17 0.81 -0.75 4.34 4.56 1kj6A5 ALA 19 HB3 -0.00 -0.02 -0.18 -0.04 1.41 1.17 1kj6A5 VAL 20 H -0.00 0.15 0.14 -0.55 8.24 7.98 1kj6A5 VAL 20 HA 0.00 0.13 0.58 -0.75 4.13 4.08 1kj6A5 VAL 20 HB -0.00 -0.01 0.04 -0.04 2.12 2.11 1kj6A5 VAL 20 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 1kj6A5 VAL 20 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1kj6A5 LEU 21 H -0.00 -0.02 -0.09 -0.55 8.37 7.71 1kj6A5 LEU 21 HA -0.00 0.32 0.91 -0.75 4.35 4.83 1kj6A5 LEU 21 HB2 -0.00 -0.09 0.15 -0.04 1.64 1.66 1kj6A5 LEU 21 HB3 -0.00 0.05 0.04 -0.04 1.64 1.68 1kj6A5 LEU 21 HG -0.00 0.16 -0.05 -0.04 1.64 1.70 1kj6A5 LEU 21 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.73 1kj6A5 LEU 21 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 1kj6A5 SER 22 H -0.00 0.11 0.14 -0.55 8.46 8.16 1kj6A5 SER 22 HA -0.00 0.19 0.87 -0.75 4.49 4.79 1kj6A5 SER 22 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.92 1kj6A5 SER 22 HB3 -0.00 -0.01 0.08 -0.04 3.93 3.95 1kj6A5 CYS 23 H -0.01 0.10 0.04 -0.55 8.50 8.09 1kj6A5 CYS 23 HA -0.01 -0.01 0.19 -0.75 4.58 4.00 1kj6A5 CYS 23 HB2 -0.01 -0.01 0.03 -0.04 2.97 2.94 1kj6A5 CYS 23 HB3 -0.01 0.22 -0.09 -0.04 2.97 3.05 1kj6A5 LEU 24 H -0.01 0.05 0.04 -0.55 8.37 7.91 1kj6A5 LEU 24 HA -0.00 0.26 0.70 -0.75 4.35 4.56 1kj6A5 LEU 24 HB2 -0.00 -0.06 0.03 -0.04 1.64 1.56 1kj6A5 LEU 24 HB3 -0.00 0.01 -0.04 -0.04 1.64 1.57 1kj6A5 LEU 24 HG -0.00 0.02 -0.05 -0.04 1.64 1.58 1kj6A5 LEU 24 HD13 -0.00 0.04 -0.00 -0.04 0.93 0.92 1kj6A5 LEU 24 HD23 -0.00 -0.02 -0.15 -0.04 0.89 0.67 1kj6A5 PRO 25 HA -0.00 0.13 0.39 -0.51 4.44 4.44 1kj6A5 PRO 25 HB2 -0.00 0.04 0.20 -0.04 2.28 2.47 1kj6A5 PRO 25 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 1kj6A5 PRO 25 HG2 -0.00 0.04 -0.03 -0.04 2.03 2.00 1kj6A5 PRO 25 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 1kj6A5 PRO 25 HD2 -0.00 0.07 0.15 -0.04 3.68 3.85 1kj6A5 PRO 25 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 1kj6A5 LYS 26 H -0.01 0.09 -1.02 -0.55 8.42 6.92 1kj6A5 LYS 26 HA -0.00 0.19 0.64 -0.75 4.32 4.39 1kj6A5 LYS 26 HB2 -0.00 -0.06 -0.13 -0.04 1.87 1.64 1kj6A5 LYS 26 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.87 1kj6A5 LYS 26 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 1kj6A5 LYS 26 HG3 -0.00 0.29 -0.34 -0.04 1.46 1.36 1kj6A5 LYS 26 HD2 -0.00 -0.04 -0.15 -0.04 1.69 1.46 1kj6A5 LYS 26 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.55 1kj6A5 LYS 26 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1kj6A5 LYS 26 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 1kj6A5 GLU 27 H -0.01 0.38 0.09 -0.55 8.60 8.52 1kj6A5 GLU 27 HA -0.01 0.18 0.63 -0.75 4.29 4.34 1kj6A5 GLU 27 HB2 -0.01 -0.05 -0.37 -0.04 2.09 1.62 1kj6A5 GLU 27 HB3 -0.01 0.04 -0.87 -0.04 1.99 1.12 1kj6A5 GLU 27 HG2 -0.01 -0.26 -0.44 -0.04 2.34 1.60 1kj6A5 GLU 27 HG3 -0.01 -0.11 -0.15 -0.04 2.34 2.03 1kj6A5 GLU 28 H -0.02 0.49 0.18 -0.55 8.60 8.70 1kj6A5 GLU 28 HA -0.02 0.18 0.89 -0.75 4.29 4.59 1kj6A5 GLU 28 HB2 -0.03 0.05 0.11 -0.04 2.09 2.17 1kj6A5 GLU 28 HB3 -0.02 0.01 0.02 -0.04 1.99 1.95 1kj6A5 GLU 28 HG2 -0.02 0.13 0.14 -0.04 2.34 2.55 1kj6A5 GLU 28 HG3 -0.04 0.02 -0.13 -0.04 2.34 2.15 1kj6A5 GLN 29 H -0.03 0.14 0.18 -0.55 8.47 8.22 1kj6A5 GLN 29 HA -0.03 0.44 0.97 -0.75 4.36 5.00 1kj6A5 GLN 29 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 1kj6A5 GLN 29 HB3 -0.03 0.02 0.01 -0.04 2.02 1.98 1kj6A5 GLN 29 HG2 -0.02 0.14 0.20 -0.04 2.40 2.68 1kj6A5 GLN 29 HG3 -0.01 -0.06 -0.06 -0.04 2.39 2.22 1kj6A5 GLN 29 HE21 -0.02 -0.15 -0.03 -0.04 6.97 6.74 1kj6A5 GLN 29 HE22 -0.01 0.03 -0.16 -0.04 7.69 7.52 1kj6A5 ILE 30 H -0.04 0.39 0.36 -0.55 8.25 8.41 1kj6A5 ILE 30 HA -0.18 0.22 0.89 -0.75 4.18 4.36 1kj6A5 ILE 30 HB -0.09 -0.08 -0.33 -0.04 1.89 1.35 1kj6A5 ILE 30 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.47 1kj6A5 ILE 30 HG13 -0.01 -0.08 -0.10 -0.04 1.21 0.98 1kj6A5 ILE 30 HG23 -0.16 0.06 -0.06 -0.04 0.93 0.73 1kj6A5 ILE 30 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.61 1kj6A5 GLY 31 H -0.02 0.10 0.29 -0.55 8.43 8.26 1kj6A5 GLY 31 HA2 0.01 0.08 0.38 -0.51 4.01 3.97 1kj6A5 GLY 31 HA3 0.05 0.08 0.46 -0.51 4.01 4.09 1kj6A5 LYS 32 H 0.00 0.22 0.20 -0.55 8.42 8.29 1kj6A5 LYS 32 HA -0.00 0.02 0.56 -0.75 4.32 4.14 1kj6A5 LYS 32 HB2 -0.02 0.12 0.16 -0.04 1.87 2.09 1kj6A5 LYS 32 HB3 -0.01 0.02 0.03 -0.04 1.79 1.80 1kj6A5 LYS 32 HG2 -0.01 0.10 0.04 -0.04 1.46 1.56 1kj6A5 LYS 32 HG3 -0.00 -0.18 0.12 -0.04 1.46 1.35 1kj6A5 LYS 32 HD2 -0.01 -0.08 0.05 -0.04 1.69 1.60 1kj6A5 LYS 32 HD3 -0.02 0.07 0.05 -0.04 1.68 1.73 1kj6A5 LYS 32 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1kj6A5 LYS 32 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1kj6A5 CYS 33 H 0.00 0.08 -0.14 -0.55 8.50 7.89 1kj6A5 CYS 33 HA 0.01 0.18 0.49 -0.75 4.58 4.50 1kj6A5 CYS 33 HB2 0.01 -0.02 -0.16 -0.04 2.97 2.76 1kj6A5 CYS 33 HB3 0.01 0.01 -0.08 -0.04 2.97 2.86 1kj6A5 SER 34 H -0.00 0.11 -0.57 -0.55 8.46 7.44 1kj6A5 SER 34 HA 0.00 0.21 0.44 -0.75 4.49 4.38 1kj6A5 SER 34 HB2 0.00 0.09 -0.37 -0.04 3.95 3.63 1kj6A5 SER 34 HB3 -0.00 -0.17 -0.03 -0.04 3.93 3.69 1kj6A5 THR 35 H -0.00 0.05 0.15 -0.55 8.28 7.92 1kj6A5 THR 35 HA -0.01 0.27 0.88 -0.75 4.39 4.78 1kj6A5 THR 35 HB -0.01 0.06 -0.03 -0.04 4.32 4.30 1kj6A5 THR 35 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.18 1kj6A5 ARG 36 H -0.00 -0.14 0.09 -0.55 8.46 7.85 1kj6A5 ARG 36 HA -0.00 0.16 0.53 -0.75 4.34 4.27 1kj6A5 ARG 36 HB2 -0.00 -0.05 0.16 -0.04 1.90 1.97 1kj6A5 ARG 36 HB3 -0.00 -0.07 0.14 -0.04 1.80 1.82 1kj6A5 ARG 36 HG2 -0.00 0.05 -0.02 -0.04 1.67 1.66 1kj6A5 ARG 36 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 1kj6A5 ARG 36 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 1kj6A5 ARG 36 HD3 -0.00 0.03 0.00 -0.04 3.22 3.21 1kj6A5 GLY 37 H -0.00 0.02 -0.04 -0.55 8.43 7.87 1kj6A5 GLY 37 HA2 -0.00 0.15 0.38 -0.51 4.01 4.02 1kj6A5 GLY 37 HA3 -0.00 0.06 0.36 -0.51 4.01 3.92 1kj6A5 ARG 38 H -0.00 0.03 -0.04 -0.55 8.46 7.89 1kj6A5 ARG 38 HA -0.00 0.39 0.81 -0.75 4.34 4.78 1kj6A5 ARG 38 HB2 -0.00 -0.19 -0.06 -0.04 1.90 1.61 1kj6A5 ARG 38 HB3 -0.00 0.05 0.12 -0.04 1.80 1.92 1kj6A5 ARG 38 HG2 -0.00 0.17 0.09 -0.04 1.67 1.90 1kj6A5 ARG 38 HG3 -0.00 -0.12 -0.21 -0.04 1.67 1.29 1kj6A5 ARG 38 HD2 0.00 -0.09 -0.10 -0.04 3.22 3.00 1kj6A5 ARG 38 HD3 0.00 0.10 -0.08 -0.04 3.22 3.20 1kj6A5 LYS 39 H -0.00 0.41 0.15 -0.55 8.42 8.42 1kj6A5 LYS 39 HA -0.00 0.08 0.73 -0.75 4.32 4.37 1kj6A5 LYS 39 HB2 -0.01 -0.05 -0.16 -0.04 1.87 1.62 1kj6A5 LYS 39 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1kj6A5 LYS 39 HG2 -0.01 -0.02 -0.11 -0.04 1.46 1.28 1kj6A5 LYS 39 HG3 -0.00 0.34 -0.73 -0.04 1.46 1.02 1kj6A5 LYS 39 HD2 -0.00 0.22 -0.23 -0.04 1.69 1.64 1kj6A5 LYS 39 HD3 -0.01 -0.19 -0.09 -0.04 1.68 1.36 1kj6A5 LYS 39 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.83 1kj6A5 LYS 39 HE3 -0.00 0.09 -0.08 -0.04 2.99 2.95 1kj6A5 CYS 40 H -0.00 0.39 0.32 -0.55 8.50 8.66 1kj6A5 CYS 40 HA 0.00 0.21 1.19 -0.75 4.58 5.23 1kj6A5 CYS 40 HB2 0.01 0.08 -0.04 -0.04 2.97 2.98 1kj6A5 CYS 40 HB3 0.00 -0.20 0.08 -0.04 2.97 2.81 1kj6A5 CYS 41 H -0.00 0.58 0.25 -0.55 8.50 8.79 1kj6A5 CYS 41 HA -0.02 0.52 1.07 -0.75 4.58 5.41 1kj6A5 CYS 41 HB2 -0.01 -0.09 -0.10 -0.04 2.97 2.73 1kj6A5 CYS 41 HB3 -0.01 -0.03 -0.19 -0.04 2.97 2.71 1kj6A5 ARG 42 H -0.02 0.67 0.23 -0.55 8.46 8.79 1kj6A5 ARG 42 HA -0.00 0.06 0.84 -0.75 4.34 4.48 1kj6A5 ARG 42 HB2 -0.01 -0.09 -0.25 -0.04 1.90 1.52 1kj6A5 ARG 42 HB3 -0.02 -0.06 0.09 -0.04 1.80 1.76 1kj6A5 ARG 42 HG2 -0.01 0.07 -0.15 -0.04 1.67 1.54 1kj6A5 ARG 42 HG3 -0.01 0.16 -0.02 -0.04 1.67 1.77 1kj6A5 ARG 42 HD2 -0.02 -0.18 -0.04 -0.04 3.22 2.93 1kj6A5 ARG 42 HD3 -0.01 0.22 -0.20 -0.04 3.22 3.18 1kj6A5 ARG 43 H -0.00 0.10 0.12 -0.55 8.46 8.13 1kj6A5 ARG 43 HA -0.01 0.09 0.47 -0.75 4.34 4.15 1kj6A5 ARG 43 HB2 -0.00 -0.09 0.17 -0.04 1.90 1.94 1kj6A5 ARG 43 HB3 -0.00 0.16 0.02 -0.04 1.80 1.94 1kj6A5 ARG 43 HG2 -0.00 0.16 0.14 -0.04 1.67 1.92 1kj6A5 ARG 43 HG3 -0.00 -0.12 0.01 -0.04 1.67 1.52 1kj6A5 ARG 43 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.20 1kj6A5 ARG 43 HD3 -0.00 0.07 0.03 -0.04 3.22 3.27 1kj6A5 LYS 44 H -0.01 0.36 0.34 -0.55 8.42 8.57 1kj6A5 LYS 44 HA -0.01 0.04 0.42 -0.75 4.32 4.02 1kj6A5 LYS 44 HB2 -0.01 0.08 0.13 -0.04 1.87 2.03 1kj6A5 LYS 44 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1kj6A5 LYS 44 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1kj6A5 LYS 44 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1kj6A5 LYS 44 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.63 1kj6A5 LYS 44 HD3 -0.01 0.07 -0.24 -0.04 1.68 1.46 1kj6A5 LYS 44 HE2 -0.01 -0.01 -0.33 -0.04 2.99 2.60 1kj6A5 LYS 44 HE3 -0.01 0.02 -0.14 -0.04 2.99 2.82 1kj6A5 LYS 45 H -0.01 0.06 0.08 -0.55 8.42 8.01 1kj6A5 LYS 45 HA -0.00 0.16 0.23 -0.75 4.32 3.96 1kj6A5 LYS 45 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 1kj6A5 LYS 45 HB3 -0.00 0.02 0.08 -0.04 1.79 1.84 1kj6A5 LYS 45 HG2 -0.00 0.03 0.03 -0.04 1.46 1.47 1kj6A5 LYS 45 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 1kj6A5 LYS 45 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 1kj6A5 LYS 45 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1kj6A5 LYS 45 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1kj6A5 LYS 45 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98