============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 1 0.900 -17.646 8.608 -8.756 -99.200 -91.000 TRP 19 1.040 14.243 -7.443 -1.014 -99.200 -91.000 TRP6 19 1.020 12.973 -9.195 -1.956 -99.200 -91.000 HIS 44 0.900 7.032 -2.129 -6.869 -99.200 -91.000 TRP 52 1.040 -8.453 -7.135 4.636 -99.200 -91.000 TRP6 52 1.020 -9.433 -7.764 6.687 -99.200 -91.000 PHE 88 1.000 9.226 2.658 2.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hk6A24 HIS 3 HA 0.00 -0.01 0.13 -0.75 4.63 3.99 1hk6A24 HIS 3 HB2 0.00 0.03 0.03 -0.04 3.26 3.28 1hk6A24 HIS 3 HB3 0.00 0.04 0.14 -0.04 3.20 3.34 1hk6A24 HIS 3 HD2 0.00 -0.02 0.02 -0.04 6.97 6.92 1hk6A24 HIS 3 HE1 0.00 -0.00 0.01 -0.04 7.75 7.71 1hk6A24 MET 4 H 0.07 0.18 0.01 -0.55 8.47 8.18 1hk6A24 MET 4 HA 0.03 -0.04 0.37 -0.75 4.52 4.13 1hk6A24 MET 4 HB2 0.03 -0.06 -0.13 -0.04 2.15 1.95 1hk6A24 MET 4 HB3 0.04 0.36 0.23 -0.04 2.03 2.61 1hk6A24 MET 4 HG2 0.01 0.01 -0.02 -0.04 2.63 2.60 1hk6A24 MET 4 HG3 0.02 -0.03 -0.17 -0.04 2.56 2.34 1hk6A24 MET 4 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 1hk6A24 ARG 5 H 0.06 0.69 -0.83 -0.55 8.46 7.83 1hk6A24 ARG 5 HA 0.02 -0.02 0.39 -0.75 4.34 3.98 1hk6A24 ARG 5 HB2 0.02 0.12 -0.18 -0.04 1.90 1.83 1hk6A24 ARG 5 HB3 0.03 -0.03 -0.15 -0.04 1.80 1.60 1hk6A24 ARG 5 HG2 0.02 0.23 -0.16 -0.04 1.67 1.72 1hk6A24 ARG 5 HG3 0.02 -0.06 0.08 -0.04 1.67 1.66 1hk6A24 ARG 5 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.15 1hk6A24 ARG 5 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 1hk6A24 GLN 6 H 0.01 0.05 0.05 -0.55 8.47 8.04 1hk6A24 GLN 6 HA -0.01 0.10 0.39 -0.75 4.36 4.08 1hk6A24 GLN 6 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.14 1hk6A24 GLN 6 HB3 0.00 -0.06 0.07 -0.04 2.02 1.99 1hk6A24 GLN 6 HG2 0.00 0.25 -0.20 -0.04 2.40 2.41 1hk6A24 GLN 6 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.36 1hk6A24 GLN 6 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.91 1hk6A24 GLN 6 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 1hk6A24 PRO 7 HA 0.03 0.02 0.41 -0.51 4.44 4.39 1hk6A24 PRO 7 HB2 0.02 0.02 -0.06 -0.04 2.28 2.22 1hk6A24 PRO 7 HB3 0.04 0.02 0.04 -0.04 2.02 2.07 1hk6A24 PRO 7 HG2 0.01 -0.03 0.03 -0.04 2.03 1.99 1hk6A24 PRO 7 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 1hk6A24 PRO 7 HD2 -0.01 0.00 0.20 -0.04 3.68 3.84 1hk6A24 PRO 7 HD3 0.02 0.21 0.20 -0.04 3.65 4.05 1hk6A24 PRO 8 HA 0.02 0.29 0.48 -0.51 4.44 4.71 1hk6A24 PRO 8 HB2 0.02 -0.10 -0.07 -0.04 2.28 2.08 1hk6A24 PRO 8 HB3 0.03 0.29 -0.00 -0.04 2.02 2.30 1hk6A24 PRO 8 HG2 0.02 -0.01 0.27 -0.04 2.03 2.28 1hk6A24 PRO 8 HG3 0.03 -0.04 0.10 -0.04 2.03 2.08 1hk6A24 PRO 8 HD2 0.02 0.06 0.26 -0.04 3.68 3.98 1hk6A24 PRO 8 HD3 0.03 0.10 0.26 -0.04 3.65 4.00 1hk6A24 LEU 9 H 0.01 0.33 0.28 -0.55 8.37 8.44 1hk6A24 LEU 9 HA 0.00 0.11 0.89 -0.75 4.35 4.61 1hk6A24 LEU 9 HB2 0.00 0.09 0.02 -0.04 1.64 1.71 1hk6A24 LEU 9 HB3 0.00 -0.05 0.15 -0.04 1.64 1.70 1hk6A24 LEU 9 HG 0.00 -0.01 -0.39 -0.04 1.64 1.20 1hk6A24 LEU 9 HD13 0.00 0.01 -0.06 -0.04 0.93 0.83 1hk6A24 LEU 9 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 1hk6A24 VAL 10 H 0.00 0.53 0.26 -0.55 8.24 8.47 1hk6A24 VAL 10 HA -0.01 0.08 0.82 -0.75 4.13 4.27 1hk6A24 VAL 10 HB 0.00 0.05 0.35 -0.04 2.12 2.48 1hk6A24 VAL 10 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 1hk6A24 VAL 10 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.77 1hk6A24 THR 11 H -0.01 0.65 0.40 -0.55 8.28 8.77 1hk6A24 THR 11 HA 0.00 -0.02 0.39 -0.75 4.39 4.01 1hk6A24 THR 11 HB 0.00 0.07 -0.05 -0.04 4.32 4.30 1hk6A24 THR 11 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.08 1hk6A24 GLY 12 H -0.00 0.17 0.20 -0.55 8.43 8.24 1hk6A24 GLY 12 HA2 -0.01 0.05 0.29 -0.51 4.01 3.83 1hk6A24 GLY 12 HA3 -0.00 0.06 0.47 -0.51 4.01 4.03 1hk6A24 ILE 13 H -0.00 0.24 0.06 -0.55 8.25 8.00 1hk6A24 ILE 13 HA -0.03 0.42 0.66 -0.75 4.18 4.47 1hk6A24 ILE 13 HB 0.00 0.03 -0.22 -0.04 1.89 1.66 1hk6A24 ILE 13 HG12 -0.01 0.01 -0.39 -0.04 1.49 1.06 1hk6A24 ILE 13 HG13 -0.08 0.05 0.01 -0.04 1.21 1.15 1hk6A24 ILE 13 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.71 1hk6A24 ILE 13 HD13 -0.04 0.02 -0.08 -0.04 0.88 0.74 1hk6A24 SER 14 H -0.04 0.23 0.15 -0.55 8.46 8.26 1hk6A24 SER 14 HA -0.01 0.07 0.48 -0.75 4.49 4.27 1hk6A24 SER 14 HB2 -0.03 -0.01 0.11 -0.04 3.95 3.98 1hk6A24 SER 14 HB3 -0.04 -0.03 0.22 -0.04 3.93 4.04 1hk6A24 PRO 15 HA 0.06 0.11 0.64 -0.51 4.44 4.73 1hk6A24 PRO 15 HB2 0.07 0.05 -0.03 -0.04 2.28 2.33 1hk6A24 PRO 15 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 1hk6A24 PRO 15 HG2 -0.27 0.03 0.14 -0.04 2.03 1.89 1hk6A24 PRO 15 HG3 -0.12 0.25 0.23 -0.04 2.03 2.35 1hk6A24 PRO 15 HD2 -0.08 0.08 0.16 -0.04 3.68 3.79 1hk6A24 PRO 15 HD3 -0.06 0.05 0.28 -0.04 3.65 3.88 1hk6A24 ASN 16 H 0.10 0.23 0.13 -0.55 8.53 8.44 1hk6A24 ASN 16 HA 0.24 0.16 0.71 -0.75 4.76 5.11 1hk6A24 ASN 16 HB2 0.05 -0.01 0.12 -0.04 2.88 3.01 1hk6A24 ASN 16 HB3 0.06 -0.02 0.18 -0.04 2.79 2.97 1hk6A24 ASN 16 HD21 0.04 -0.05 0.00 -0.04 7.03 6.99 1hk6A24 ASN 16 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 1hk6A24 GLU 17 H 0.39 0.13 -0.61 -0.55 8.60 7.96 1hk6A24 GLU 17 HA -0.18 0.14 0.40 -0.75 4.29 3.90 1hk6A24 GLU 17 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.00 1hk6A24 GLU 17 HB3 -0.01 0.25 0.12 -0.04 1.99 2.31 1hk6A24 GLU 17 HG2 0.06 -0.13 -0.27 -0.04 2.34 1.96 1hk6A24 GLU 17 HG3 0.06 -0.01 -0.06 -0.04 2.34 2.30 1hk6A24 GLY 18 H -0.07 0.37 0.11 -0.55 8.43 8.29 1hk6A24 GLY 18 HA2 0.32 0.12 0.41 -0.51 4.01 4.35 1hk6A24 GLY 18 HA3 0.14 -0.03 0.36 -0.51 4.01 3.97 1hk6A24 ILE 19 H 0.13 0.08 0.10 -0.55 8.25 8.01 1hk6A24 ILE 19 HA 0.10 0.28 0.42 -0.75 4.18 4.22 1hk6A24 ILE 19 HB 0.17 0.04 0.09 -0.04 1.89 2.15 1hk6A24 ILE 19 HG12 0.13 -0.01 0.05 -0.04 1.49 1.63 1hk6A24 ILE 19 HG13 0.21 -0.16 -0.22 -0.04 1.21 1.00 1hk6A24 ILE 19 HG23 0.08 0.01 -0.09 -0.04 0.93 0.89 1hk6A24 ILE 19 HD13 0.14 0.02 -0.02 -0.04 0.88 0.98 1hk6A24 PRO 20 HA 0.06 -0.02 0.26 -0.51 4.44 4.23 1hk6A24 PRO 20 HB2 -0.25 -0.05 0.07 -0.04 2.28 2.00 1hk6A24 PRO 20 HB3 -0.17 0.21 0.17 -0.04 2.02 2.18 1hk6A24 PRO 20 HG2 0.01 0.02 0.14 -0.04 2.03 2.17 1hk6A24 PRO 20 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 1hk6A24 PRO 20 HD2 0.14 0.00 0.22 -0.04 3.68 4.00 1hk6A24 PRO 20 HD3 0.06 0.46 0.29 -0.04 3.65 4.42 1hk6A24 TRP 21 H 0.26 0.07 -0.23 -0.55 7.97 7.52 1hk6A24 TRP 21 HA 0.03 0.17 0.31 -0.75 4.62 4.38 1hk6A24 TRP 21 HB2 0.03 -0.05 -0.04 -0.04 3.23 3.13 1hk6A24 TRP 21 HB3 0.02 0.01 0.06 -0.04 3.23 3.27 1hk6A24 TRP 21 HD1 0.02 -0.05 0.01 -0.04 7.22 7.16 1hk6A24 TRP 21 HE1 0.01 0.00 -0.01 -0.04 10.20 10.17 1hk6A24 TRP 21 HE3 0.02 0.00 0.01 -0.04 7.59 7.58 1hk6A24 TRP 21 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 1hk6A24 TRP 21 HZ3 0.02 -0.00 -0.01 -0.04 7.13 7.09 1hk6A24 TRP 21 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 1hk6A24 THR 22 H 0.17 0.36 -0.86 -0.55 8.28 7.40 1hk6A24 THR 22 HA 0.10 -0.02 0.44 -0.75 4.39 4.16 1hk6A24 THR 22 HB 0.15 0.23 -0.12 -0.04 4.32 4.54 1hk6A24 THR 22 HG23 0.03 0.00 -0.17 -0.04 1.22 1.05 1hk6A24 LYS 23 H 0.03 0.09 0.15 -0.55 8.42 8.13 1hk6A24 LYS 23 HA -0.06 0.06 0.36 -0.75 4.32 3.92 1hk6A24 LYS 23 HB2 -0.03 -0.05 -0.15 -0.04 1.87 1.60 1hk6A24 LYS 23 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 1hk6A24 LYS 23 HG2 0.00 -0.02 0.13 -0.04 1.46 1.53 1hk6A24 LYS 23 HG3 -0.03 -0.02 0.02 -0.04 1.46 1.38 1hk6A24 LYS 23 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1hk6A24 LYS 23 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 1hk6A24 LYS 23 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 1hk6A24 LYS 23 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1hk6A24 VAL 24 H -0.17 0.59 0.29 -0.55 8.24 8.40 1hk6A24 VAL 24 HA -0.24 0.10 0.94 -0.75 4.13 4.18 1hk6A24 VAL 24 HB -0.38 0.01 -0.02 -0.04 2.12 1.68 1hk6A24 VAL 24 HG13 -1.28 0.02 -0.18 -0.04 0.97 -0.51 1hk6A24 VAL 24 HG23 -0.26 0.04 0.12 -0.04 0.95 0.82 1hk6A24 THR 25 H -0.11 0.12 0.19 -0.55 8.28 7.92 1hk6A24 THR 25 HA -0.09 0.13 0.59 -0.75 4.39 4.27 1hk6A24 THR 25 HB -0.06 -0.21 0.20 -0.04 4.32 4.21 1hk6A24 THR 25 HG23 -0.07 0.02 -0.16 -0.04 1.22 0.96 1hk6A24 ILE 26 H -0.08 0.58 0.36 -0.55 8.25 8.56 1hk6A24 ILE 26 HA -0.05 0.18 0.70 -0.75 4.18 4.24 1hk6A24 ILE 26 HB -0.06 -0.08 0.14 -0.04 1.89 1.84 1hk6A24 ILE 26 HG12 -0.06 -0.03 -0.04 -0.04 1.49 1.31 1hk6A24 ILE 26 HG13 -0.07 0.24 0.11 -0.04 1.21 1.44 1hk6A24 ILE 26 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1hk6A24 ILE 26 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.69 1hk6A24 ARG 27 H -0.03 0.37 0.25 -0.55 8.46 8.49 1hk6A24 ARG 27 HA -0.05 0.20 0.56 -0.75 4.34 4.29 1hk6A24 ARG 27 HB2 -0.03 -0.15 -0.15 -0.04 1.90 1.53 1hk6A24 ARG 27 HB3 -0.03 0.06 -0.03 -0.04 1.80 1.76 1hk6A24 ARG 27 HG2 -0.06 0.20 -0.01 -0.04 1.67 1.75 1hk6A24 ARG 27 HG3 -0.05 -0.05 -0.81 -0.04 1.67 0.72 1hk6A24 ARG 27 HD2 -0.03 -0.09 -0.23 -0.04 3.22 2.84 1hk6A24 ARG 27 HD3 -0.04 0.04 -0.08 -0.04 3.22 3.11 1hk6A24 GLY 28 H -0.03 0.23 -0.01 -0.55 8.43 8.07 1hk6A24 GLY 28 HA2 -0.01 0.12 0.51 -0.51 4.01 4.12 1hk6A24 GLY 28 HA3 -0.01 0.04 0.45 -0.51 4.01 3.98 1hk6A24 GLU 29 H 0.00 0.45 0.15 -0.55 8.60 8.66 1hk6A24 GLU 29 HA 0.00 0.14 0.87 -0.75 4.29 4.54 1hk6A24 GLU 29 HB2 0.00 -0.03 0.12 -0.04 2.09 2.14 1hk6A24 GLU 29 HB3 0.01 0.01 0.04 -0.04 1.99 2.00 1hk6A24 GLU 29 HG2 -0.00 0.08 -0.00 -0.04 2.34 2.37 1hk6A24 GLU 29 HG3 -0.00 -0.05 -0.51 -0.04 2.34 1.74 1hk6A24 ASN 30 H 0.02 0.27 0.16 -0.55 8.53 8.43 1hk6A24 ASN 30 HA 0.05 0.06 0.29 -0.75 4.76 4.41 1hk6A24 ASN 30 HB2 0.02 0.22 -0.02 -0.04 2.88 3.05 1hk6A24 ASN 30 HB3 0.03 -0.04 0.17 -0.04 2.79 2.91 1hk6A24 ASN 30 HD21 0.01 0.10 -0.23 -0.04 7.03 6.87 1hk6A24 ASN 30 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.64 1hk6A24 LEU 31 H 0.04 0.21 -0.38 -0.55 8.37 7.70 1hk6A24 LEU 31 HA 0.05 0.15 0.39 -0.75 4.35 4.19 1hk6A24 LEU 31 HB2 0.00 -0.07 -0.19 -0.04 1.64 1.35 1hk6A24 LEU 31 HB3 0.03 0.05 -0.00 -0.04 1.64 1.67 1hk6A24 LEU 31 HG 0.01 0.07 -0.28 -0.04 1.64 1.40 1hk6A24 LEU 31 HD13 -0.00 -0.02 -0.52 -0.04 0.93 0.35 1hk6A24 LEU 31 HD23 -0.03 -0.02 -0.38 -0.04 0.89 0.42 1hk6A24 GLY 32 H 0.08 0.50 -0.59 -0.55 8.43 7.88 1hk6A24 GLY 32 HA2 0.17 0.19 0.43 -0.51 4.01 4.29 1hk6A24 GLY 32 HA3 0.08 -0.09 0.29 -0.51 4.01 3.78 1hk6A24 THR 33 H 0.04 0.08 0.09 -0.55 8.28 7.93 1hk6A24 THR 33 HA 0.12 0.09 0.39 -0.75 4.39 4.23 1hk6A24 THR 33 HB -0.02 0.05 0.03 -0.04 4.32 4.34 1hk6A24 THR 33 HG23 0.02 0.01 0.05 -0.04 1.22 1.25 1hk6A24 GLY 34 H -0.18 -0.02 -0.11 -0.55 8.43 7.58 1hk6A24 GLY 34 HA2 -0.83 0.04 0.29 -0.51 4.01 3.00 1hk6A24 GLY 34 HA3 -2.12 0.22 0.39 -0.51 4.01 1.98 1hk6A24 PRO 35 HA -0.19 0.13 0.44 -0.51 4.44 4.32 1hk6A24 PRO 35 HB2 -0.16 0.04 0.05 -0.04 2.28 2.17 1hk6A24 PRO 35 HB3 -0.06 0.09 0.10 -0.04 2.02 2.11 1hk6A24 PRO 35 HG2 -0.23 0.07 0.08 -0.04 2.03 1.91 1hk6A24 PRO 35 HG3 -0.26 0.09 0.06 -0.04 2.03 1.88 1hk6A24 PRO 35 HD2 -0.52 0.05 0.19 -0.04 3.68 3.36 1hk6A24 PRO 35 HD3 -1.39 0.18 0.18 -0.04 3.65 2.58 1hk6A24 THR 36 H -0.24 0.09 -0.03 -0.55 8.28 7.55 1hk6A24 THR 36 HA -0.08 0.16 0.36 -0.75 4.39 4.09 1hk6A24 THR 36 HB -0.10 0.02 0.08 -0.04 4.32 4.28 1hk6A24 THR 36 HG23 -0.14 -0.02 -0.03 -0.04 1.22 0.99 1hk6A24 ASP 37 H -0.17 -0.08 -0.42 -0.55 8.40 7.18 1hk6A24 ASP 37 HA -0.05 0.05 0.40 -0.75 4.63 4.28 1hk6A24 ASP 37 HB2 -0.08 0.01 0.09 -0.04 2.71 2.69 1hk6A24 ASP 37 HB3 -0.06 0.03 0.10 -0.04 2.70 2.72 1hk6A24 LEU 38 H -0.06 0.27 -0.20 -0.55 8.37 7.83 1hk6A24 LEU 38 HA 0.04 0.04 0.50 -0.75 4.35 4.18 1hk6A24 LEU 38 HB2 0.15 0.03 0.11 -0.04 1.64 1.88 1hk6A24 LEU 38 HB3 0.08 0.08 0.07 -0.04 1.64 1.83 1hk6A24 LEU 38 HG 0.10 -0.02 -0.06 -0.04 1.64 1.62 1hk6A24 LEU 38 HD13 0.19 -0.01 -0.13 -0.04 0.93 0.93 1hk6A24 LEU 38 HD23 0.04 -0.03 -0.25 -0.04 0.89 0.62 1hk6A24 ILE 39 H 0.02 0.22 0.28 -0.55 8.25 8.22 1hk6A24 ILE 39 HA 0.00 0.21 0.81 -0.75 4.18 4.45 1hk6A24 ILE 39 HB -0.00 -0.06 -0.03 -0.04 1.89 1.76 1hk6A24 ILE 39 HG12 0.00 0.09 -0.10 -0.04 1.49 1.45 1hk6A24 ILE 39 HG13 0.00 -0.10 -0.07 -0.04 1.21 1.00 1hk6A24 ILE 39 HG23 -0.01 0.08 -0.18 -0.04 0.93 0.78 1hk6A24 ILE 39 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.67 1hk6A24 GLY 40 H 0.01 0.19 0.21 -0.55 8.43 8.29 1hk6A24 GLY 40 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 1hk6A24 GLY 40 HA3 -0.00 0.17 0.85 -0.51 4.01 4.52 1hk6A24 LEU 41 H -0.01 0.22 0.17 -0.55 8.37 8.20 1hk6A24 LEU 41 HA -0.01 0.25 0.77 -0.75 4.35 4.60 1hk6A24 LEU 41 HB2 0.00 0.10 -0.37 -0.04 1.64 1.33 1hk6A24 LEU 41 HB3 -0.02 -0.18 -0.17 -0.04 1.64 1.23 1hk6A24 LEU 41 HG -0.01 0.09 -0.16 -0.04 1.64 1.52 1hk6A24 LEU 41 HD13 -0.06 -0.08 -0.35 -0.04 0.93 0.40 1hk6A24 LEU 41 HD23 -0.01 0.04 0.03 -0.04 0.89 0.90 1hk6A24 THR 42 H -0.04 0.57 0.22 -0.55 8.28 8.47 1hk6A24 THR 42 HA -0.13 0.07 0.64 -0.75 4.39 4.22 1hk6A24 THR 42 HB -0.06 -0.01 -0.34 -0.04 4.32 3.87 1hk6A24 THR 42 HG23 -0.04 0.10 -0.18 -0.04 1.22 1.06 1hk6A24 ILE 43 H -0.29 0.61 0.03 -0.55 8.25 8.05 1hk6A24 ILE 43 HA -0.06 0.17 0.85 -0.75 4.18 4.37 1hk6A24 ILE 43 HB -0.32 0.04 0.08 -0.04 1.89 1.65 1hk6A24 ILE 43 HG12 -0.08 0.05 -0.13 -0.04 1.49 1.29 1hk6A24 ILE 43 HG13 -0.14 -0.13 -0.52 -0.04 1.21 0.38 1hk6A24 ILE 43 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1hk6A24 ILE 43 HD13 -0.10 0.03 -0.25 -0.04 0.88 0.52 1hk6A24 CYS 44 H 0.00 0.43 -0.16 -0.55 8.50 8.23 1hk6A24 CYS 44 HA 0.04 -0.10 0.30 -0.75 4.58 4.06 1hk6A24 CYS 44 HB2 0.19 0.37 0.29 -0.04 2.97 3.78 1hk6A24 CYS 44 HB3 0.08 -0.21 0.13 -0.04 2.97 2.93 1hk6A24 GLY 45 H 0.02 0.51 -0.99 -0.55 8.43 7.43 1hk6A24 GLY 45 HA2 0.06 0.02 0.40 -0.51 4.01 3.98 1hk6A24 GLY 45 HA3 0.02 0.06 0.25 -0.51 4.01 3.83 1hk6A24 HIS 46 H 0.36 0.23 0.17 -0.55 8.41 8.63 1hk6A24 HIS 46 HA -0.02 0.07 0.63 -0.75 4.63 4.57 1hk6A24 HIS 46 HB2 -0.04 0.07 0.08 -0.04 3.26 3.33 1hk6A24 HIS 46 HB3 -0.03 -0.00 0.11 -0.04 3.20 3.23 1hk6A24 HIS 46 HD2 -0.09 0.09 -0.09 -0.04 6.97 6.84 1hk6A24 HIS 46 HE1 -0.03 -0.16 0.06 -0.04 7.75 7.57 1hk6A24 ASN 47 H 0.01 0.11 0.24 -0.55 8.53 8.35 1hk6A24 ASN 47 HA -0.09 0.15 0.65 -0.75 4.76 4.72 1hk6A24 ASN 47 HB2 -0.01 -0.02 0.18 -0.04 2.88 3.00 1hk6A24 ASN 47 HB3 -0.02 -0.04 0.19 -0.04 2.79 2.88 1hk6A24 ASN 47 HD21 -0.01 -0.01 0.12 -0.04 7.03 7.08 1hk6A24 ASN 47 HD22 -0.01 0.01 0.05 -0.04 7.74 7.74 1hk6A24 CYS 48 H -0.09 0.43 0.01 -0.55 8.50 8.30 1hk6A24 CYS 48 HA -0.06 0.17 0.73 -0.75 4.58 4.67 1hk6A24 CYS 48 HB2 -0.14 -0.05 -0.09 -0.04 2.97 2.65 1hk6A24 CYS 48 HB3 -0.09 0.05 0.13 -0.04 2.97 3.01 1hk6A24 LEU 49 H -0.03 0.14 0.03 -0.55 8.37 7.97 1hk6A24 LEU 49 HA -0.00 0.14 0.46 -0.75 4.35 4.18 1hk6A24 LEU 49 HB2 -0.01 -0.05 0.13 -0.04 1.64 1.67 1hk6A24 LEU 49 HB3 -0.00 -0.07 0.13 -0.04 1.64 1.66 1hk6A24 LEU 49 HG 0.01 0.04 -0.26 -0.04 1.64 1.39 1hk6A24 LEU 49 HD13 0.02 0.00 -0.20 -0.04 0.93 0.71 1hk6A24 LEU 49 HD23 0.01 -0.01 0.05 -0.04 0.89 0.89 1hk6A24 LEU 50 H 0.00 0.01 -0.06 -0.55 8.37 7.78 1hk6A24 LEU 50 HA 0.02 0.11 0.34 -0.75 4.35 4.06 1hk6A24 LEU 50 HB2 0.03 0.04 0.02 -0.04 1.64 1.69 1hk6A24 LEU 50 HB3 0.02 -0.03 0.09 -0.04 1.64 1.67 1hk6A24 LEU 50 HG 0.03 0.08 -0.14 -0.04 1.64 1.56 1hk6A24 LEU 50 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 1hk6A24 LEU 50 HD23 0.00 -0.05 -0.04 -0.04 0.89 0.77 1hk6A24 THR 51 H 0.01 -0.04 -0.42 -0.55 8.28 7.28 1hk6A24 THR 51 HA 0.03 0.09 0.52 -0.75 4.39 4.29 1hk6A24 THR 51 HB 0.02 -0.11 0.05 -0.04 4.32 4.25 1hk6A24 THR 51 HG23 0.04 -0.00 -0.01 -0.04 1.22 1.21 1hk6A24 ALA 52 H -0.00 0.19 -0.17 -0.55 8.40 7.87 1hk6A24 ALA 52 HA -0.00 0.20 0.61 -0.75 4.34 4.39 1hk6A24 ALA 52 HB3 -0.00 -0.03 0.05 -0.04 1.41 1.39 1hk6A24 GLU 53 H 0.01 0.59 0.36 -0.55 8.60 9.01 1hk6A24 GLU 53 HA 0.08 0.14 0.95 -0.75 4.29 4.71 1hk6A24 GLU 53 HB2 0.04 0.11 -0.03 -0.04 2.09 2.17 1hk6A24 GLU 53 HB3 0.03 -0.08 0.15 -0.04 1.99 2.04 1hk6A24 GLU 53 HG2 0.09 0.23 -0.11 -0.04 2.34 2.51 1hk6A24 GLU 53 HG3 0.08 -0.05 0.09 -0.04 2.34 2.43 1hk6A24 TRP 54 H 0.25 0.14 0.13 -0.55 7.97 7.94 1hk6A24 TRP 54 HA -0.01 0.06 0.46 -0.75 4.62 4.38 1hk6A24 TRP 54 HB2 -0.01 0.06 0.04 -0.04 3.23 3.28 1hk6A24 TRP 54 HB3 -0.00 -0.01 -0.00 -0.04 3.23 3.17 1hk6A24 TRP 54 HD1 -0.01 0.07 -0.14 -0.04 7.22 7.11 1hk6A24 TRP 54 HE1 -0.01 0.28 -0.42 -0.04 10.20 10.01 1hk6A24 TRP 54 HE3 -0.00 0.02 -0.35 -0.04 7.59 7.21 1hk6A24 TRP 54 HZ2 -0.00 0.12 -0.17 -0.04 7.44 7.34 1hk6A24 TRP 54 HZ3 -0.00 0.02 -0.09 -0.04 7.13 7.01 1hk6A24 TRP 54 HH2 -0.00 -0.02 -0.01 -0.04 7.19 7.12 1hk6A24 MET 55 H -1.29 0.12 0.29 -0.55 8.47 7.03 1hk6A24 MET 55 HA -0.24 0.14 0.78 -0.75 4.52 4.45 1hk6A24 MET 55 HB2 -0.37 0.11 0.02 -0.04 2.15 1.87 1hk6A24 MET 55 HB3 -0.25 -0.04 0.00 -0.04 2.03 1.70 1hk6A24 MET 55 HG2 -0.14 0.15 -0.49 -0.04 2.63 2.11 1hk6A24 MET 55 HG3 -0.13 -0.11 -0.09 -0.04 2.56 2.20 1hk6A24 MET 55 HE3 -0.06 -0.03 0.01 -0.04 2.10 1.98 1hk6A24 SER 56 H -1.20 0.45 0.41 -0.55 8.46 7.58 1hk6A24 SER 56 HA -1.00 0.15 0.54 -0.75 4.49 3.42 1hk6A24 SER 56 HB2 -0.32 -0.04 -0.10 -0.04 3.95 3.45 1hk6A24 SER 56 HB3 -0.21 -0.04 0.05 -0.04 3.93 3.70 1hk6A24 ALA 57 H 0.00 0.20 0.09 -0.55 8.40 8.15 1hk6A24 ALA 57 HA 0.14 0.35 0.35 -0.75 4.34 4.43 1hk6A24 ALA 57 HB3 0.16 0.02 0.11 -0.04 1.41 1.66 1hk6A24 SER 58 H -0.18 0.28 -0.97 -0.55 8.46 7.04 1hk6A24 SER 58 HA -0.04 -0.05 0.20 -0.75 4.49 3.84 1hk6A24 SER 58 HB2 -0.04 0.05 0.18 -0.04 3.95 4.09 1hk6A24 SER 58 HB3 -0.02 0.16 -0.02 -0.04 3.93 4.00 1hk6A24 LYS 59 H -0.21 0.32 0.10 -0.55 8.42 8.07 1hk6A24 LYS 59 HA -0.12 0.59 0.68 -0.75 4.32 4.72 1hk6A24 LYS 59 HB2 -0.12 0.14 -0.15 -0.04 1.87 1.70 1hk6A24 LYS 59 HB3 -0.22 -0.12 -0.06 -0.04 1.79 1.35 1hk6A24 LYS 59 HG2 -0.15 -0.05 -0.26 -0.04 1.46 0.96 1hk6A24 LYS 59 HG3 -0.11 0.06 -0.00 -0.04 1.46 1.38 1hk6A24 LYS 59 HD2 -0.09 0.02 -0.07 -0.04 1.69 1.51 1hk6A24 LYS 59 HD3 -0.13 -0.02 -0.11 -0.04 1.68 1.38 1hk6A24 LYS 59 HE2 -0.07 -0.01 -0.07 -0.04 2.99 2.80 1hk6A24 LYS 59 HE3 -0.07 0.00 -0.06 -0.04 2.99 2.83 1hk6A24 ILE 60 H -0.12 0.41 0.22 -0.55 8.25 8.21 1hk6A24 ILE 60 HA -0.18 0.14 0.84 -0.75 4.18 4.22 1hk6A24 ILE 60 HB -0.07 -0.07 0.02 -0.04 1.89 1.73 1hk6A24 ILE 60 HG12 -0.20 -0.01 0.04 -0.04 1.49 1.27 1hk6A24 ILE 60 HG13 -0.15 -0.16 -0.63 -0.04 1.21 0.23 1hk6A24 ILE 60 HG23 -0.02 0.07 -0.22 -0.04 0.93 0.71 1hk6A24 ILE 60 HD13 0.03 0.03 -0.11 -0.04 0.88 0.79 1hk6A24 VAL 61 H -0.08 0.36 0.18 -0.55 8.24 8.15 1hk6A24 VAL 61 HA -0.07 0.07 0.63 -0.75 4.13 4.01 1hk6A24 VAL 61 HB -0.03 0.08 0.14 -0.04 2.12 2.26 1hk6A24 VAL 61 HG13 -0.03 0.00 -0.15 -0.04 0.97 0.75 1hk6A24 VAL 61 HG23 -0.06 -0.02 -0.04 -0.04 0.95 0.79 1hk6A24 CYS 62 H -0.07 0.27 0.12 -0.55 8.50 8.27 1hk6A24 CYS 62 HA -0.02 0.09 0.33 -0.75 4.58 4.22 1hk6A24 CYS 62 HB2 -0.05 0.06 -0.05 -0.04 2.97 2.89 1hk6A24 CYS 62 HB3 -0.03 0.08 -0.16 -0.04 2.97 2.82 1hk6A24 ARG 63 H -0.02 0.14 0.05 -0.55 8.46 8.09 1hk6A24 ARG 63 HA -0.06 0.04 0.63 -0.75 4.34 4.20 1hk6A24 ARG 63 HB2 0.01 -0.04 0.07 -0.04 1.90 1.90 1hk6A24 ARG 63 HB3 0.03 0.15 -0.24 -0.04 1.80 1.70 1hk6A24 ARG 63 HG2 0.04 -0.09 -0.17 -0.04 1.67 1.42 1hk6A24 ARG 63 HG3 0.04 -0.09 -0.02 -0.04 1.67 1.56 1hk6A24 ARG 63 HD2 0.24 0.36 0.06 -0.04 3.22 3.84 1hk6A24 ARG 63 HD3 0.12 -0.08 0.01 -0.04 3.22 3.23 1hk6A24 VAL 64 H -0.07 0.32 0.16 -0.55 8.24 8.10 1hk6A24 VAL 64 HA -0.01 0.02 0.38 -0.75 4.13 3.77 1hk6A24 VAL 64 HB 0.15 -0.27 0.14 -0.04 2.12 2.11 1hk6A24 VAL 64 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.87 1hk6A24 VAL 64 HG23 0.17 0.08 0.03 -0.04 0.95 1.20 1hk6A24 GLY 65 H 0.10 0.02 0.05 -0.55 8.43 8.05 1hk6A24 GLY 65 HA2 -0.16 0.10 0.33 -0.51 4.01 3.77 1hk6A24 GLY 65 HA3 -0.30 0.01 0.34 -0.51 4.01 3.55 1hk6A24 GLN 66 H -0.13 0.20 0.11 -0.55 8.47 8.10 1hk6A24 GLN 66 HA -0.08 0.04 0.45 -0.75 4.36 4.02 1hk6A24 GLN 66 HB2 -0.13 0.06 -0.02 -0.04 2.15 2.02 1hk6A24 GLN 66 HB3 -0.18 0.25 0.02 -0.04 2.02 2.07 1hk6A24 GLN 66 HG2 -0.59 -0.07 -0.24 -0.04 2.40 1.46 1hk6A24 GLN 66 HG3 -0.36 -0.05 -0.16 -0.04 2.39 1.78 1hk6A24 GLN 66 HE21 -0.26 -0.01 -0.10 -0.04 6.97 6.55 1hk6A24 GLN 66 HE22 -0.12 0.00 -0.06 -0.04 7.69 7.47 1hk6A24 ALA 67 H -0.03 0.19 0.10 -0.55 8.40 8.12 1hk6A24 ALA 67 HA 0.05 -0.02 0.61 -0.75 4.34 4.23 1hk6A24 ALA 67 HB3 0.01 0.05 0.01 -0.04 1.41 1.45 1hk6A24 LYS 68 H 0.04 0.08 0.03 -0.55 8.42 8.01 1hk6A24 LYS 68 HA -0.01 0.18 0.53 -0.75 4.32 4.26 1hk6A24 LYS 68 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 1hk6A24 LYS 68 HB3 0.01 0.05 -0.04 -0.04 1.79 1.76 1hk6A24 LYS 68 HG2 -0.01 0.05 -0.08 -0.04 1.46 1.38 1hk6A24 LYS 68 HG3 0.04 0.01 -0.06 -0.04 1.46 1.41 1hk6A24 LYS 68 HD2 0.06 -0.10 -0.17 -0.04 1.69 1.44 1hk6A24 LYS 68 HD3 0.02 0.04 -0.07 -0.04 1.68 1.62 1hk6A24 LYS 68 HE2 0.01 0.04 -0.06 -0.04 2.99 2.93 1hk6A24 LYS 68 HE3 0.10 -0.04 -0.05 -0.04 2.99 2.95 1hk6A24 ASN 69 H 0.02 0.08 0.02 -0.55 8.53 8.11 1hk6A24 ASN 69 HA 0.00 0.13 0.46 -0.75 4.76 4.60 1hk6A24 ASN 69 HB2 0.01 -0.20 0.17 -0.04 2.88 2.81 1hk6A24 ASN 69 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1hk6A24 ASN 69 HD21 0.02 -0.01 0.14 -0.04 7.03 7.14 1hk6A24 ASN 69 HD22 0.01 0.02 0.09 -0.04 7.74 7.82 1hk6A24 ASP 70 H 0.01 -0.03 -0.13 -0.55 8.40 7.70 1hk6A24 ASP 70 HA -0.01 0.15 0.28 -0.75 4.63 4.29 1hk6A24 ASP 70 HB2 -0.00 0.33 0.08 -0.04 2.71 3.07 1hk6A24 ASP 70 HB3 -0.00 -0.16 -0.09 -0.04 2.70 2.41 1hk6A24 LYS 71 H 0.00 0.04 0.05 -0.55 8.42 7.96 1hk6A24 LYS 71 HA -0.00 0.21 0.49 -0.75 4.32 4.26 1hk6A24 LYS 71 HB2 0.00 0.07 0.10 -0.04 1.87 2.00 1hk6A24 LYS 71 HB3 0.01 -0.13 0.22 -0.04 1.79 1.85 1hk6A24 LYS 71 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1hk6A24 LYS 71 HG3 -0.00 0.09 -0.02 -0.04 1.46 1.49 1hk6A24 LYS 71 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 1hk6A24 LYS 71 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 1hk6A24 LYS 71 HE2 0.01 0.05 -0.11 -0.04 2.99 2.90 1hk6A24 LYS 71 HE3 0.01 -0.03 -0.24 -0.04 2.99 2.69 1hk6A24 GLY 72 H 0.02 0.07 0.10 -0.55 8.43 8.07 1hk6A24 GLY 72 HA2 0.05 0.18 0.47 -0.51 4.01 4.20 1hk6A24 GLY 72 HA3 0.04 -0.02 0.37 -0.51 4.01 3.89 1hk6A24 ASP 73 H 0.02 0.02 0.17 -0.55 8.40 8.06 1hk6A24 ASP 73 HA 0.02 0.24 0.55 -0.75 4.63 4.68 1hk6A24 ASP 73 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 1hk6A24 ASP 73 HB3 0.01 0.13 0.03 -0.04 2.70 2.83 1hk6A24 ILE 74 H 0.01 0.22 0.26 -0.55 8.25 8.19 1hk6A24 ILE 74 HA -0.01 0.09 0.70 -0.75 4.18 4.20 1hk6A24 ILE 74 HB -0.00 -0.04 0.10 -0.04 1.89 1.91 1hk6A24 ILE 74 HG12 -0.00 -0.01 0.02 -0.04 1.49 1.46 1hk6A24 ILE 74 HG13 0.02 0.07 0.12 -0.04 1.21 1.38 1hk6A24 ILE 74 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.81 1hk6A24 ILE 74 HD13 -0.01 -0.01 -0.04 -0.04 0.88 0.78 1hk6A24 ILE 75 H -0.02 0.46 0.22 -0.55 8.25 8.36 1hk6A24 ILE 75 HA -0.00 0.18 0.75 -0.75 4.18 4.35 1hk6A24 ILE 75 HB -0.01 -0.05 -0.11 -0.04 1.89 1.69 1hk6A24 ILE 75 HG12 -0.00 -0.01 -0.72 -0.04 1.49 0.72 1hk6A24 ILE 75 HG13 -0.00 -0.01 -0.24 -0.04 1.21 0.92 1hk6A24 ILE 75 HG23 0.00 0.03 -0.22 -0.04 0.93 0.69 1hk6A24 ILE 75 HD13 0.00 0.11 -0.28 -0.04 0.88 0.68 1hk6A24 VAL 76 H 0.00 0.18 0.13 -0.55 8.24 8.00 1hk6A24 VAL 76 HA 0.00 0.22 0.82 -0.75 4.13 4.42 1hk6A24 VAL 76 HB 0.01 0.02 -0.17 -0.04 2.12 1.93 1hk6A24 VAL 76 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 1hk6A24 VAL 76 HG23 0.04 0.03 -0.17 -0.04 0.95 0.81 1hk6A24 THR 77 H 0.01 0.50 0.16 -0.55 8.28 8.40 1hk6A24 THR 77 HA 0.01 0.47 0.66 -0.75 4.39 4.78 1hk6A24 THR 77 HB 0.01 -0.17 0.10 -0.04 4.32 4.21 1hk6A24 THR 77 HG23 0.01 0.02 -0.10 -0.04 1.22 1.10 1hk6A24 THR 78 H 0.02 0.26 0.07 -0.55 8.28 8.07 1hk6A24 THR 78 HA 0.02 0.28 0.88 -0.75 4.39 4.82 1hk6A24 THR 78 HB 0.02 -0.14 0.03 -0.04 4.32 4.19 1hk6A24 THR 78 HG23 0.04 0.05 -0.18 -0.04 1.22 1.09 1hk6A24 LYS 79 H -0.00 0.33 0.17 -0.55 8.42 8.37 1hk6A24 LYS 79 HA -0.00 0.09 0.34 -0.75 4.32 3.99 1hk6A24 LYS 79 HB2 -0.01 -0.18 0.15 -0.04 1.87 1.78 1hk6A24 LYS 79 HB3 -0.01 0.03 0.02 -0.04 1.79 1.78 1hk6A24 LYS 79 HG2 -0.02 0.34 0.28 -0.04 1.46 2.02 1hk6A24 LYS 79 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.35 1hk6A24 LYS 79 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 1hk6A24 LYS 79 HD3 -0.02 0.12 -0.01 -0.04 1.68 1.74 1hk6A24 LYS 79 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 1hk6A24 LYS 79 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1hk6A24 SER 80 H 0.00 -0.09 -0.13 -0.55 8.46 7.70 1hk6A24 SER 80 HA 0.00 0.10 0.48 -0.75 4.49 4.32 1hk6A24 SER 80 HB2 0.01 -0.12 0.08 -0.04 3.95 3.87 1hk6A24 SER 80 HB3 0.01 0.08 -0.02 -0.04 3.93 3.96 1hk6A24 GLY 81 H 0.02 -0.19 -0.20 -0.55 8.43 7.51 1hk6A24 GLY 81 HA2 0.03 -0.08 0.36 -0.51 4.01 3.81 1hk6A24 GLY 81 HA3 0.03 0.23 0.57 -0.51 4.01 4.33 1hk6A24 GLY 82 H 0.02 0.17 0.14 -0.55 8.43 8.22 1hk6A24 GLY 82 HA2 0.01 0.07 0.42 -0.51 4.01 3.99 1hk6A24 GLY 82 HA3 0.01 0.10 0.47 -0.51 4.01 4.09 1hk6A24 LYS 83 H 0.01 0.15 0.13 -0.55 8.42 8.16 1hk6A24 LYS 83 HA 0.01 -0.02 0.35 -0.75 4.32 3.91 1hk6A24 LYS 83 HB2 0.01 0.02 0.17 -0.04 1.87 2.03 1hk6A24 LYS 83 HB3 0.01 0.07 -0.03 -0.04 1.79 1.80 1hk6A24 LYS 83 HG2 0.00 -0.04 -0.10 -0.04 1.46 1.29 1hk6A24 LYS 83 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 1hk6A24 LYS 83 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1hk6A24 LYS 83 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 1hk6A24 LYS 83 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1hk6A24 LYS 83 HE3 0.01 0.06 -0.05 -0.04 2.99 2.96 1hk6A24 GLY 84 H 0.01 0.11 0.26 -0.55 8.43 8.26 1hk6A24 GLY 84 HA2 0.01 0.22 0.55 -0.51 4.01 4.28 1hk6A24 GLY 84 HA3 0.02 0.08 0.56 -0.51 4.01 4.16 1hk6A24 THR 85 H 0.01 0.47 0.37 -0.55 8.28 8.58 1hk6A24 THR 85 HA 0.01 0.11 0.55 -0.75 4.39 4.31 1hk6A24 THR 85 HB 0.01 0.14 0.05 -0.04 4.32 4.48 1hk6A24 THR 85 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 1hk6A24 SER 86 H 0.01 0.18 0.16 -0.55 8.46 8.27 1hk6A24 SER 86 HA 0.00 0.29 0.74 -0.75 4.49 4.78 1hk6A24 SER 86 HB2 0.01 -0.02 0.15 -0.04 3.95 4.04 1hk6A24 SER 86 HB3 0.00 0.27 0.09 -0.04 3.93 4.25 1hk6A24 THR 87 H 0.00 0.48 0.23 -0.55 8.28 8.45 1hk6A24 THR 87 HA 0.01 0.14 0.76 -0.75 4.39 4.54 1hk6A24 THR 87 HB 0.00 0.00 0.23 -0.04 4.32 4.51 1hk6A24 THR 87 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 1hk6A24 VAL 88 H 0.01 0.21 -0.64 -0.55 8.24 7.27 1hk6A24 VAL 88 HA 0.02 0.14 0.59 -0.75 4.13 4.12 1hk6A24 VAL 88 HB 0.03 0.04 -0.09 -0.04 2.12 2.06 1hk6A24 VAL 88 HG13 0.01 0.02 -0.31 -0.04 0.97 0.66 1hk6A24 VAL 88 HG23 0.01 -0.05 -0.21 -0.04 0.95 0.66 1hk6A24 SER 89 H 0.03 0.27 0.07 -0.55 8.46 8.28 1hk6A24 SER 89 HA 0.06 0.27 0.69 -0.75 4.49 4.75 1hk6A24 SER 89 HB2 0.03 0.04 -0.22 -0.04 3.95 3.76 1hk6A24 SER 89 HB3 0.02 -0.06 -0.40 -0.04 3.93 3.45 1hk6A24 PHE 90 H 0.17 0.23 0.09 -0.55 8.34 8.27 1hk6A24 PHE 90 HA -0.00 0.11 0.58 -0.75 4.62 4.55 1hk6A24 PHE 90 HB2 -0.00 0.02 -0.01 -0.04 3.15 3.12 1hk6A24 PHE 90 HB3 -0.00 -0.05 0.04 -0.04 3.06 3.01 1hk6A24 PHE 90 HD2 0.00 -0.04 -0.12 -0.04 7.28 7.08 1hk6A24 PHE 90 HE2 0.01 -0.13 -0.30 -0.04 7.38 6.92 1hk6A24 PHE 90 HZ 0.01 -0.10 -0.24 -0.04 7.32 6.95 1hk6A24 LYS 91 H -0.44 0.18 0.03 -0.55 8.42 7.63 1hk6A24 LYS 91 HA -0.24 0.08 0.54 -0.75 4.32 3.95 1hk6A24 LYS 91 HB2 -0.16 0.02 0.06 -0.04 1.87 1.75 1hk6A24 LYS 91 HB3 -0.30 0.02 0.11 -0.04 1.79 1.58 1hk6A24 LYS 91 HG2 -0.19 0.03 -0.36 -0.04 1.46 0.90 1hk6A24 LYS 91 HG3 -0.13 0.01 -0.01 -0.04 1.46 1.28 1hk6A24 LYS 91 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.53 1hk6A24 LYS 91 HD3 -0.08 0.00 0.00 -0.04 1.68 1.56 1hk6A24 LYS 91 HE2 -0.10 -0.07 -0.07 -0.04 2.99 2.71 1hk6A24 LYS 91 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.87 1hk6A24 LEU 92 H -0.20 0.17 0.16 -0.55 8.37 7.95 1hk6A24 LEU 92 HA -0.22 0.20 0.55 -0.75 4.35 4.12 1hk6A24 LEU 92 HB2 -0.07 -0.00 0.13 -0.04 1.64 1.66 1hk6A24 LEU 92 HB3 -0.03 0.04 -0.05 -0.04 1.64 1.56 1hk6A24 LEU 92 HG 0.01 -0.16 -0.03 -0.04 1.64 1.41 1hk6A24 LEU 92 HD13 0.15 0.00 -0.16 -0.04 0.93 0.88 1hk6A24 LEU 92 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 1hk6A24 LEU 93 H -0.04 0.34 0.04 -0.55 8.37 8.17 1hk6A24 LEU 93 HA -0.04 0.17 0.82 -0.75 4.35 4.54 1hk6A24 LEU 93 HB2 0.02 -0.11 -0.30 -0.04 1.64 1.21 1hk6A24 LEU 93 HB3 0.00 0.05 -0.06 -0.04 1.64 1.59 1hk6A24 LEU 93 HG -0.11 0.00 -0.18 -0.04 1.64 1.31 1hk6A24 LEU 93 HD13 0.01 0.00 -0.16 -0.04 0.93 0.74 1hk6A24 LEU 93 HD23 -0.07 0.02 -0.17 -0.04 0.89 0.63 1hk6A24 LYS 94 H -0.00 0.11 0.10 -0.55 8.42 8.07 1hk6A24 LYS 94 HA 0.02 0.11 0.42 -0.75 4.32 4.11 1hk6A24 LYS 94 HB2 0.00 0.01 0.12 -0.04 1.87 1.96 1hk6A24 LYS 94 HB3 0.01 -0.04 0.09 -0.04 1.79 1.81 1hk6A24 LYS 94 HG2 0.02 0.14 -0.19 -0.04 1.46 1.39 1hk6A24 LYS 94 HG3 0.02 0.01 0.06 -0.04 1.46 1.50 1hk6A24 LYS 94 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 1hk6A24 LYS 94 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 1hk6A24 LYS 94 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1hk6A24 LYS 94 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1hk6A24 PRO 95 HA 0.09 -0.01 0.44 -0.51 4.44 4.45 1hk6A24 PRO 95 HB2 0.09 0.04 -0.08 -0.04 2.28 2.29 1hk6A24 PRO 95 HB3 0.16 0.01 0.12 -0.04 2.02 2.27 1hk6A24 PRO 95 HG2 0.06 -0.01 0.13 -0.04 2.03 2.17 1hk6A24 PRO 95 HG3 0.09 0.07 0.11 -0.04 2.03 2.26 1hk6A24 PRO 95 HD2 0.04 0.06 0.25 -0.04 3.68 3.98 1hk6A24 PRO 95 HD3 0.05 0.21 0.27 -0.04 3.65 4.14 1hk6A24 GLU 96 H 0.05 0.12 0.13 -0.55 8.60 8.35 1hk6A24 GLU 96 HA 0.02 0.07 0.43 -0.75 4.29 4.06 1hk6A24 GLU 96 HB2 0.02 -0.00 0.22 -0.04 2.09 2.29 1hk6A24 GLU 96 HB3 0.01 0.02 0.12 -0.04 1.99 2.11 1hk6A24 GLU 96 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1hk6A24 GLU 96 HG3 0.03 -0.02 0.10 -0.04 2.34 2.42 1hk6A24 LYS 97 H 0.02 0.49 0.20 -0.55 8.42 8.58 1hk6A24 LYS 97 HA 0.01 0.07 0.15 -0.75 4.32 3.81 1hk6A24 LYS 97 HB2 0.02 0.05 0.05 -0.04 1.87 1.95 1hk6A24 LYS 97 HB3 0.01 0.00 0.09 -0.04 1.79 1.86 1hk6A24 LYS 97 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 1hk6A24 LYS 97 HG3 0.01 -0.00 0.04 -0.04 1.46 1.46 1hk6A24 LYS 97 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1hk6A24 LYS 97 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 1hk6A24 LYS 97 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1hk6A24 LYS 97 HE3 0.02 -0.00 0.00 -0.04 2.99 2.98