============================================================================= 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 -26.728 5.648 -0.657 -99.200 -91.000 TRP 19 1.040 13.462 -6.847 -1.485 -99.200 -91.000 TRP6 19 1.020 12.437 -8.901 -2.032 -99.200 -91.000 HIS 44 0.900 7.522 -4.689 -8.202 -99.200 -91.000 TRP 52 1.040 -8.941 -7.278 4.005 -99.200 -91.000 TRP6 52 1.020 -10.111 -7.995 5.923 -99.200 -91.000 PHE 88 1.000 9.201 3.068 2.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hk6A1 HIS 3 HA 0.00 -0.04 0.17 -0.75 4.63 4.01 1hk6A1 HIS 3 HB2 0.00 -0.01 0.04 -0.04 3.26 3.26 1hk6A1 HIS 3 HB3 0.00 -0.05 0.03 -0.04 3.20 3.13 1hk6A1 HIS 3 HD2 0.00 0.00 0.02 -0.04 6.97 6.95 1hk6A1 HIS 3 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.69 1hk6A1 MET 4 H 0.04 0.13 0.06 -0.55 8.47 8.16 1hk6A1 MET 4 HA -0.10 -0.03 0.41 -0.75 4.52 4.04 1hk6A1 MET 4 HB2 -0.00 -0.00 0.06 -0.04 2.15 2.16 1hk6A1 MET 4 HB3 -0.03 0.07 -0.01 -0.04 2.03 2.02 1hk6A1 MET 4 HG2 -0.03 -0.02 0.08 -0.04 2.63 2.63 1hk6A1 MET 4 HG3 -0.03 -0.00 0.03 -0.04 2.56 2.52 1hk6A1 MET 4 HE3 -0.06 -0.01 0.00 -0.04 2.10 1.99 1hk6A1 ARG 5 H -0.03 0.06 0.18 -0.55 8.46 8.12 1hk6A1 ARG 5 HA 0.02 0.02 0.43 -0.75 4.34 4.06 1hk6A1 ARG 5 HB2 -0.00 0.02 0.10 -0.04 1.90 1.98 1hk6A1 ARG 5 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 1hk6A1 ARG 5 HG2 0.03 0.02 0.05 -0.04 1.67 1.72 1hk6A1 ARG 5 HG3 -0.00 0.01 0.12 -0.04 1.67 1.75 1hk6A1 ARG 5 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 1hk6A1 ARG 5 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1hk6A1 GLN 6 H 0.02 0.06 0.18 -0.55 8.47 8.19 1hk6A1 GLN 6 HA 0.01 0.11 0.51 -0.75 4.36 4.23 1hk6A1 GLN 6 HB2 0.01 0.05 0.04 -0.04 2.15 2.21 1hk6A1 GLN 6 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1hk6A1 GLN 6 HG2 0.02 -0.07 0.11 -0.04 2.40 2.42 1hk6A1 GLN 6 HG3 0.02 0.05 -0.11 -0.04 2.39 2.31 1hk6A1 GLN 6 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.90 1hk6A1 GLN 6 HE22 0.02 0.05 0.02 -0.04 7.69 7.73 1hk6A1 PRO 7 HA 0.01 -0.01 0.37 -0.51 4.44 4.30 1hk6A1 PRO 7 HB2 0.01 0.08 -0.04 -0.04 2.28 2.29 1hk6A1 PRO 7 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 1hk6A1 PRO 7 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 1hk6A1 PRO 7 HG3 0.00 0.01 0.07 -0.04 2.03 2.08 1hk6A1 PRO 7 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1hk6A1 PRO 7 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 1hk6A1 PRO 8 HA 0.02 0.23 0.39 -0.51 4.44 4.56 1hk6A1 PRO 8 HB2 0.02 -0.09 0.10 -0.04 2.28 2.27 1hk6A1 PRO 8 HB3 0.02 -0.07 -0.12 -0.04 2.02 1.81 1hk6A1 PRO 8 HG2 0.02 0.14 0.05 -0.04 2.03 2.21 1hk6A1 PRO 8 HG3 0.03 0.14 0.23 -0.04 2.03 2.39 1hk6A1 PRO 8 HD2 0.01 0.10 0.05 -0.04 3.68 3.80 1hk6A1 PRO 8 HD3 0.02 0.03 0.23 -0.04 3.65 3.89 1hk6A1 LEU 9 H 0.01 0.48 0.35 -0.55 8.37 8.65 1hk6A1 LEU 9 HA 0.01 0.24 0.96 -0.75 4.35 4.80 1hk6A1 LEU 9 HB2 0.01 0.08 0.09 -0.04 1.64 1.78 1hk6A1 LEU 9 HB3 0.00 -0.08 0.18 -0.04 1.64 1.70 1hk6A1 LEU 9 HG 0.00 -0.05 -0.29 -0.04 1.64 1.26 1hk6A1 LEU 9 HD13 0.00 0.03 0.07 -0.04 0.93 1.00 1hk6A1 LEU 9 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.80 1hk6A1 VAL 10 H 0.00 0.63 0.41 -0.55 8.24 8.74 1hk6A1 VAL 10 HA -0.01 0.16 1.10 -0.75 4.13 4.63 1hk6A1 VAL 10 HB 0.00 -0.03 0.10 -0.04 2.12 2.14 1hk6A1 VAL 10 HG13 -0.01 0.02 0.04 -0.04 0.97 0.97 1hk6A1 VAL 10 HG23 -0.00 0.02 -0.31 -0.04 0.95 0.62 1hk6A1 THR 11 H -0.01 0.55 0.31 -0.55 8.28 8.58 1hk6A1 THR 11 HA 0.00 -0.06 0.52 -0.75 4.39 4.10 1hk6A1 THR 11 HB 0.00 0.09 0.04 -0.04 4.32 4.41 1hk6A1 THR 11 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.08 1hk6A1 GLY 12 H -0.00 0.21 0.22 -0.55 8.43 8.30 1hk6A1 GLY 12 HA2 -0.01 0.03 0.32 -0.51 4.01 3.83 1hk6A1 GLY 12 HA3 -0.00 0.09 0.55 -0.51 4.01 4.14 1hk6A1 ILE 13 H -0.00 0.26 0.11 -0.55 8.25 8.07 1hk6A1 ILE 13 HA -0.04 0.22 0.63 -0.75 4.18 4.24 1hk6A1 ILE 13 HB -0.01 0.04 -0.19 -0.04 1.89 1.69 1hk6A1 ILE 13 HG12 -0.03 0.11 -0.39 -0.04 1.49 1.14 1hk6A1 ILE 13 HG13 -0.11 -0.04 -0.02 -0.04 1.21 0.99 1hk6A1 ILE 13 HG23 0.05 0.02 -0.07 -0.04 0.93 0.88 1hk6A1 ILE 13 HD13 -0.06 -0.02 -0.24 -0.04 0.88 0.52 1hk6A1 SER 14 H -0.05 0.14 0.17 -0.55 8.46 8.18 1hk6A1 SER 14 HA -0.01 0.05 0.49 -0.75 4.49 4.26 1hk6A1 SER 14 HB2 -0.03 -0.03 0.15 -0.04 3.95 4.00 1hk6A1 SER 14 HB3 -0.04 -0.05 0.23 -0.04 3.93 4.03 1hk6A1 PRO 15 HA 0.04 0.13 0.47 -0.51 4.44 4.57 1hk6A1 PRO 15 HB2 0.14 -0.21 0.16 -0.04 2.28 2.34 1hk6A1 PRO 15 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 1hk6A1 PRO 15 HG2 -0.20 0.02 -0.11 -0.04 2.03 1.70 1hk6A1 PRO 15 HG3 -0.14 0.24 0.10 -0.04 2.03 2.20 1hk6A1 PRO 15 HD2 -0.08 -0.02 0.09 -0.04 3.68 3.63 1hk6A1 PRO 15 HD3 -0.06 0.06 0.22 -0.04 3.65 3.83 1hk6A1 ASN 16 H 0.20 0.00 0.18 -0.55 8.53 8.37 1hk6A1 ASN 16 HA 0.26 0.06 0.35 -0.75 4.76 4.68 1hk6A1 ASN 16 HB2 0.06 -0.03 0.21 -0.04 2.88 3.08 1hk6A1 ASN 16 HB3 0.08 0.27 0.00 -0.04 2.79 3.10 1hk6A1 ASN 16 HD21 0.04 0.17 -0.19 -0.04 7.03 7.01 1hk6A1 ASN 16 HD22 0.03 -0.04 -0.07 -0.04 7.74 7.62 1hk6A1 GLU 17 H 0.42 -0.03 0.13 -0.55 8.60 8.58 1hk6A1 GLU 17 HA -0.27 0.21 0.49 -0.75 4.29 3.97 1hk6A1 GLU 17 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.02 1hk6A1 GLU 17 HB3 -0.03 0.27 0.19 -0.04 1.99 2.38 1hk6A1 GLU 17 HG2 0.06 -0.12 -0.26 -0.04 2.34 1.98 1hk6A1 GLU 17 HG3 0.05 -0.01 0.01 -0.04 2.34 2.35 1hk6A1 GLY 18 H -0.23 0.46 0.20 -0.55 8.43 8.32 1hk6A1 GLY 18 HA2 0.29 0.13 0.53 -0.51 4.01 4.45 1hk6A1 GLY 18 HA3 0.10 -0.02 0.39 -0.51 4.01 3.97 1hk6A1 ILE 19 H 0.12 0.09 0.14 -0.55 8.25 8.04 1hk6A1 ILE 19 HA 0.09 0.32 0.47 -0.75 4.18 4.31 1hk6A1 ILE 19 HB 0.20 0.01 0.12 -0.04 1.89 2.17 1hk6A1 ILE 19 HG12 0.14 -0.01 0.07 -0.04 1.49 1.64 1hk6A1 ILE 19 HG13 0.23 -0.15 -0.20 -0.04 1.21 1.05 1hk6A1 ILE 19 HG23 0.08 -0.03 -0.15 -0.04 0.93 0.79 1hk6A1 ILE 19 HD13 0.12 0.01 -0.00 -0.04 0.88 0.97 1hk6A1 PRO 20 HA 0.10 0.12 0.30 -0.51 4.44 4.45 1hk6A1 PRO 20 HB2 -0.21 -0.05 -0.00 -0.04 2.28 1.98 1hk6A1 PRO 20 HB3 -0.11 0.15 -0.21 -0.04 2.02 1.80 1hk6A1 PRO 20 HG2 0.03 0.00 0.08 -0.04 2.03 2.10 1hk6A1 PRO 20 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 1hk6A1 PRO 20 HD2 0.19 0.05 0.21 -0.04 3.68 4.08 1hk6A1 PRO 20 HD3 0.08 0.23 0.20 -0.04 3.65 4.12 1hk6A1 TRP 21 H 0.36 0.04 -0.25 -0.55 7.97 7.57 1hk6A1 TRP 21 HA 0.03 0.12 0.34 -0.75 4.62 4.35 1hk6A1 TRP 21 HB2 0.02 -0.04 -0.03 -0.04 3.23 3.14 1hk6A1 TRP 21 HB3 0.02 0.00 0.07 -0.04 3.23 3.28 1hk6A1 TRP 21 HD1 0.01 -0.04 0.03 -0.04 7.22 7.18 1hk6A1 TRP 21 HE1 -0.00 0.00 0.00 -0.04 10.20 10.16 1hk6A1 TRP 21 HE3 0.02 0.00 0.00 -0.04 7.59 7.58 1hk6A1 TRP 21 HZ2 0.01 -0.00 -0.00 -0.04 7.44 7.40 1hk6A1 TRP 21 HZ3 0.02 0.00 -0.01 -0.04 7.13 7.10 1hk6A1 TRP 21 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.16 1hk6A1 THR 22 H 0.19 0.40 -0.83 -0.55 8.28 7.50 1hk6A1 THR 22 HA 0.11 -0.07 0.41 -0.75 4.39 4.09 1hk6A1 THR 22 HB 0.18 0.17 -0.09 -0.04 4.32 4.54 1hk6A1 THR 22 HG23 0.06 -0.03 -0.06 -0.04 1.22 1.15 1hk6A1 LYS 23 H 0.04 0.05 0.17 -0.55 8.42 8.12 1hk6A1 LYS 23 HA -0.03 0.08 0.41 -0.75 4.32 4.03 1hk6A1 LYS 23 HB2 0.02 0.04 0.09 -0.04 1.87 1.97 1hk6A1 LYS 23 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.80 1hk6A1 LYS 23 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 1hk6A1 LYS 23 HG3 -0.04 -0.03 -0.28 -0.04 1.46 1.08 1hk6A1 LYS 23 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.50 1hk6A1 LYS 23 HD3 -0.03 -0.00 -0.07 -0.04 1.68 1.54 1hk6A1 LYS 23 HE2 0.02 0.04 -0.06 -0.04 2.99 2.96 1hk6A1 LYS 23 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1hk6A1 VAL 24 H -0.10 0.28 0.15 -0.55 8.24 8.02 1hk6A1 VAL 24 HA -0.15 0.04 0.76 -0.75 4.13 4.03 1hk6A1 VAL 24 HB -0.29 -0.02 -0.05 -0.04 2.12 1.71 1hk6A1 VAL 24 HG13 -0.68 0.10 -0.27 -0.04 0.97 0.08 1hk6A1 VAL 24 HG23 -0.23 0.01 0.08 -0.04 0.95 0.77 1hk6A1 THR 25 H -0.09 0.09 0.15 -0.55 8.28 7.88 1hk6A1 THR 25 HA -0.07 0.13 0.74 -0.75 4.39 4.44 1hk6A1 THR 25 HB -0.05 -0.07 0.14 -0.04 4.32 4.29 1hk6A1 THR 25 HG23 -0.06 0.00 -0.10 -0.04 1.22 1.01 1hk6A1 ILE 26 H -0.07 0.40 0.30 -0.55 8.25 8.33 1hk6A1 ILE 26 HA -0.06 0.14 0.64 -0.75 4.18 4.15 1hk6A1 ILE 26 HB -0.06 -0.09 0.22 -0.04 1.89 1.92 1hk6A1 ILE 26 HG12 -0.06 -0.04 -0.02 -0.04 1.49 1.33 1hk6A1 ILE 26 HG13 -0.07 0.17 0.12 -0.04 1.21 1.40 1hk6A1 ILE 26 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.74 1hk6A1 ILE 26 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.69 1hk6A1 ARG 27 H -0.04 0.32 0.26 -0.55 8.46 8.45 1hk6A1 ARG 27 HA -0.05 0.16 0.73 -0.75 4.34 4.43 1hk6A1 ARG 27 HB2 -0.03 -0.11 -0.04 -0.04 1.90 1.69 1hk6A1 ARG 27 HB3 -0.03 0.02 -0.06 -0.04 1.80 1.69 1hk6A1 ARG 27 HG2 -0.04 0.08 -0.68 -0.04 1.67 0.98 1hk6A1 ARG 27 HG3 -0.03 -0.04 -0.22 -0.04 1.67 1.34 1hk6A1 ARG 27 HD2 -0.05 -0.03 -0.09 -0.04 3.22 3.01 1hk6A1 ARG 27 HD3 -0.06 0.29 -0.12 -0.04 3.22 3.29 1hk6A1 GLY 28 H -0.04 0.15 0.07 -0.55 8.43 8.07 1hk6A1 GLY 28 HA2 -0.01 0.22 0.61 -0.51 4.01 4.32 1hk6A1 GLY 28 HA3 -0.01 -0.02 0.43 -0.51 4.01 3.90 1hk6A1 GLU 29 H -0.00 0.68 0.29 -0.55 8.60 9.02 1hk6A1 GLU 29 HA -0.00 0.12 0.81 -0.75 4.29 4.46 1hk6A1 GLU 29 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 1hk6A1 GLU 29 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 1hk6A1 GLU 29 HG2 -0.01 0.00 -0.58 -0.04 2.34 1.71 1hk6A1 GLU 29 HG3 0.00 -0.02 -0.06 -0.04 2.34 2.21 1hk6A1 ASN 30 H 0.01 0.28 0.21 -0.55 8.53 8.49 1hk6A1 ASN 30 HA 0.04 -0.01 0.30 -0.75 4.76 4.34 1hk6A1 ASN 30 HB2 0.02 0.24 -0.01 -0.04 2.88 3.09 1hk6A1 ASN 30 HB3 0.03 -0.02 0.19 -0.04 2.79 2.95 1hk6A1 ASN 30 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1hk6A1 ASN 30 HD22 0.03 -0.05 0.05 -0.04 7.74 7.74 1hk6A1 LEU 31 H 0.02 0.22 -0.50 -0.55 8.37 7.57 1hk6A1 LEU 31 HA 0.04 0.18 0.46 -0.75 4.35 4.27 1hk6A1 LEU 31 HB2 -0.01 -0.10 -0.24 -0.04 1.64 1.24 1hk6A1 LEU 31 HB3 0.02 0.05 0.00 -0.04 1.64 1.67 1hk6A1 LEU 31 HG 0.01 0.05 -0.24 -0.04 1.64 1.42 1hk6A1 LEU 31 HD13 -0.01 0.04 -0.34 -0.04 0.93 0.58 1hk6A1 LEU 31 HD23 -0.03 0.01 -0.26 -0.04 0.89 0.57 1hk6A1 GLY 32 H 0.08 0.44 -0.73 -0.55 8.43 7.67 1hk6A1 GLY 32 HA2 0.16 0.16 0.35 -0.51 4.01 4.18 1hk6A1 GLY 32 HA3 0.09 -0.08 0.29 -0.51 4.01 3.81 1hk6A1 THR 33 H 0.09 0.13 0.00 -0.55 8.28 7.96 1hk6A1 THR 33 HA 0.37 0.15 0.57 -0.75 4.39 4.73 1hk6A1 THR 33 HB 0.11 0.03 0.17 -0.04 4.32 4.60 1hk6A1 THR 33 HG23 0.10 0.01 -0.05 -0.04 1.22 1.24 1hk6A1 GLY 34 H 0.11 0.36 -0.71 -0.55 8.43 7.64 1hk6A1 GLY 34 HA2 -0.43 0.02 0.33 -0.51 4.01 3.42 1hk6A1 GLY 34 HA3 -1.21 0.15 0.32 -0.51 4.01 2.76 1hk6A1 PRO 35 HA -0.32 0.12 0.38 -0.51 4.44 4.12 1hk6A1 PRO 35 HB2 -0.14 0.10 -0.04 -0.04 2.28 2.17 1hk6A1 PRO 35 HB3 -0.07 0.06 0.11 -0.04 2.02 2.08 1hk6A1 PRO 35 HG2 -0.31 -0.03 0.10 -0.04 2.03 1.75 1hk6A1 PRO 35 HG3 -0.30 0.11 0.06 -0.04 2.03 1.87 1hk6A1 PRO 35 HD2 -0.80 0.11 0.20 -0.04 3.68 3.15 1hk6A1 PRO 35 HD3 -1.88 0.19 0.08 -0.04 3.65 1.99 1hk6A1 THR 36 H -0.28 0.10 -0.17 -0.55 8.28 7.38 1hk6A1 THR 36 HA -0.08 0.16 0.30 -0.75 4.39 4.01 1hk6A1 THR 36 HB -0.08 0.04 -0.05 -0.04 4.32 4.20 1hk6A1 THR 36 HG23 -0.10 0.02 -0.00 -0.04 1.22 1.09 1hk6A1 ASP 37 H -0.18 0.03 -0.47 -0.55 8.40 7.24 1hk6A1 ASP 37 HA -0.04 -0.00 0.36 -0.75 4.63 4.19 1hk6A1 ASP 37 HB2 -0.05 0.27 0.02 -0.04 2.71 2.91 1hk6A1 ASP 37 HB3 -0.01 -0.18 0.06 -0.04 2.70 2.53 1hk6A1 LEU 38 H -0.04 0.28 -0.48 -0.55 8.37 7.59 1hk6A1 LEU 38 HA 0.05 0.23 0.52 -0.75 4.35 4.39 1hk6A1 LEU 38 HB2 0.19 -0.04 0.08 -0.04 1.64 1.84 1hk6A1 LEU 38 HB3 0.09 0.07 0.16 -0.04 1.64 1.93 1hk6A1 LEU 38 HG 0.11 0.03 -0.04 -0.04 1.64 1.70 1hk6A1 LEU 38 HD13 0.17 -0.03 -0.09 -0.04 0.93 0.94 1hk6A1 LEU 38 HD23 0.04 -0.02 -0.21 -0.04 0.89 0.66 1hk6A1 ILE 39 H -0.00 0.52 -0.07 -0.55 8.25 8.14 1hk6A1 ILE 39 HA -0.01 0.10 0.40 -0.75 4.18 3.91 1hk6A1 ILE 39 HB -0.01 -0.06 -0.02 -0.04 1.89 1.76 1hk6A1 ILE 39 HG12 -0.00 0.11 0.02 -0.04 1.49 1.58 1hk6A1 ILE 39 HG13 -0.00 -0.06 -0.12 -0.04 1.21 0.99 1hk6A1 ILE 39 HG23 -0.02 0.03 0.01 -0.04 0.93 0.91 1hk6A1 ILE 39 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1hk6A1 GLY 40 H 0.00 0.15 -0.12 -0.55 8.43 7.92 1hk6A1 GLY 40 HA2 -0.00 -0.05 0.22 -0.51 4.01 3.66 1hk6A1 GLY 40 HA3 -0.01 0.17 0.90 -0.51 4.01 4.56 1hk6A1 LEU 41 H -0.02 0.21 0.11 -0.55 8.37 8.12 1hk6A1 LEU 41 HA -0.00 0.13 0.72 -0.75 4.35 4.45 1hk6A1 LEU 41 HB2 0.01 0.16 -0.33 -0.04 1.64 1.44 1hk6A1 LEU 41 HB3 -0.02 -0.16 -0.07 -0.04 1.64 1.35 1hk6A1 LEU 41 HG 0.00 0.05 -0.12 -0.04 1.64 1.53 1hk6A1 LEU 41 HD13 -0.02 -0.05 -0.38 -0.04 0.93 0.43 1hk6A1 LEU 41 HD23 0.01 0.05 0.02 -0.04 0.89 0.93 1hk6A1 THR 42 H -0.01 0.54 0.15 -0.55 8.28 8.41 1hk6A1 THR 42 HA -0.05 0.08 0.71 -0.75 4.39 4.38 1hk6A1 THR 42 HB -0.02 -0.03 -0.35 -0.04 4.32 3.89 1hk6A1 THR 42 HG23 -0.04 0.09 -0.18 -0.04 1.22 1.04 1hk6A1 ILE 43 H -0.01 0.76 0.16 -0.55 8.25 8.61 1hk6A1 ILE 43 HA 0.01 0.16 0.98 -0.75 4.18 4.58 1hk6A1 ILE 43 HB 0.00 -0.25 0.18 -0.04 1.89 1.78 1hk6A1 ILE 43 HG12 -0.01 0.06 -0.13 -0.04 1.49 1.37 1hk6A1 ILE 43 HG13 -0.02 -0.08 -0.42 -0.04 1.21 0.65 1hk6A1 ILE 43 HG23 0.03 0.00 -0.06 -0.04 0.93 0.87 1hk6A1 ILE 43 HD13 -0.04 0.07 -0.28 -0.04 0.88 0.59 1hk6A1 CYS 44 H 0.03 0.35 0.09 -0.55 8.50 8.42 1hk6A1 CYS 44 HA 0.03 -0.14 0.39 -0.75 4.58 4.10 1hk6A1 CYS 44 HB2 0.04 0.50 -0.19 -0.04 2.97 3.28 1hk6A1 CYS 44 HB3 0.02 -0.27 0.19 -0.04 2.97 2.87 1hk6A1 GLY 45 H 0.02 0.12 -0.35 -0.55 8.43 7.67 1hk6A1 GLY 45 HA2 0.03 0.07 0.40 -0.51 4.01 4.00 1hk6A1 GLY 45 HA3 0.01 0.01 0.22 -0.51 4.01 3.75 1hk6A1 HIS 46 H 0.10 0.38 -1.10 -0.55 8.41 7.24 1hk6A1 HIS 46 HA -0.03 0.02 0.52 -0.75 4.63 4.39 1hk6A1 HIS 46 HB2 -0.04 0.29 0.02 -0.04 3.26 3.49 1hk6A1 HIS 46 HB3 -0.06 -0.03 0.03 -0.04 3.20 3.10 1hk6A1 HIS 46 HD2 -0.03 0.01 0.06 -0.04 6.97 6.97 1hk6A1 HIS 46 HE1 -0.12 -0.02 0.05 -0.04 7.75 7.61 1hk6A1 ASN 47 H -0.44 0.12 0.22 -0.55 8.53 7.88 1hk6A1 ASN 47 HA -0.14 0.13 0.66 -0.75 4.76 4.65 1hk6A1 ASN 47 HB2 -0.14 0.05 0.18 -0.04 2.88 2.92 1hk6A1 ASN 47 HB3 -0.26 -0.01 0.18 -0.04 2.79 2.66 1hk6A1 ASN 47 HD21 -0.06 0.01 0.07 -0.04 7.03 7.01 1hk6A1 ASN 47 HD22 -0.08 0.02 0.06 -0.04 7.74 7.70 1hk6A1 CYS 48 H -0.10 0.40 0.18 -0.55 8.50 8.43 1hk6A1 CYS 48 HA -0.11 0.10 0.61 -0.75 4.58 4.42 1hk6A1 CYS 48 HB2 -0.06 -0.01 -0.03 -0.04 2.97 2.83 1hk6A1 CYS 48 HB3 -0.07 -0.02 0.15 -0.04 2.97 2.99 1hk6A1 LEU 49 H -0.07 0.13 0.13 -0.55 8.37 8.02 1hk6A1 LEU 49 HA -0.01 0.15 0.49 -0.75 4.35 4.22 1hk6A1 LEU 49 HB2 -0.02 -0.04 0.17 -0.04 1.64 1.70 1hk6A1 LEU 49 HB3 -0.03 -0.08 0.15 -0.04 1.64 1.64 1hk6A1 LEU 49 HG -0.00 0.02 -0.23 -0.04 1.64 1.38 1hk6A1 LEU 49 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 1hk6A1 LEU 49 HD23 -0.01 0.00 0.06 -0.04 0.89 0.90 1hk6A1 LEU 50 H -0.03 0.00 -0.03 -0.55 8.37 7.77 1hk6A1 LEU 50 HA 0.00 0.10 0.34 -0.75 4.35 4.04 1hk6A1 LEU 50 HB2 0.01 0.05 0.02 -0.04 1.64 1.67 1hk6A1 LEU 50 HB3 -0.01 -0.02 0.10 -0.04 1.64 1.66 1hk6A1 LEU 50 HG -0.00 0.08 -0.16 -0.04 1.64 1.52 1hk6A1 LEU 50 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1hk6A1 LEU 50 HD23 -0.05 -0.04 -0.05 -0.04 0.89 0.71 1hk6A1 THR 51 H -0.02 -0.05 -0.47 -0.55 8.28 7.20 1hk6A1 THR 51 HA 0.01 0.09 0.52 -0.75 4.39 4.25 1hk6A1 THR 51 HB -0.00 -0.06 0.02 -0.04 4.32 4.24 1hk6A1 THR 51 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1hk6A1 ALA 52 H -0.01 0.14 -0.16 -0.55 8.40 7.82 1hk6A1 ALA 52 HA -0.00 0.15 0.57 -0.75 4.34 4.31 1hk6A1 ALA 52 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1hk6A1 GLU 53 H 0.01 0.58 0.35 -0.55 8.60 9.00 1hk6A1 GLU 53 HA 0.08 0.14 0.97 -0.75 4.29 4.73 1hk6A1 GLU 53 HB2 0.04 0.12 -0.01 -0.04 2.09 2.19 1hk6A1 GLU 53 HB3 0.02 -0.10 0.17 -0.04 1.99 2.04 1hk6A1 GLU 53 HG2 0.08 0.19 -0.14 -0.04 2.34 2.42 1hk6A1 GLU 53 HG3 0.08 -0.03 0.09 -0.04 2.34 2.44 1hk6A1 TRP 54 H 0.25 0.14 0.15 -0.55 7.97 7.97 1hk6A1 TRP 54 HA -0.01 0.10 0.54 -0.75 4.62 4.49 1hk6A1 TRP 54 HB2 -0.01 0.08 0.11 -0.04 3.23 3.37 1hk6A1 TRP 54 HB3 -0.01 -0.03 0.06 -0.04 3.23 3.22 1hk6A1 TRP 54 HD1 -0.01 0.11 -0.09 -0.04 7.22 7.18 1hk6A1 TRP 54 HE1 -0.01 0.37 -0.18 -0.04 10.20 10.34 1hk6A1 TRP 54 HE3 -0.00 0.01 -0.35 -0.04 7.59 7.20 1hk6A1 TRP 54 HZ2 -0.00 -0.06 -0.31 -0.04 7.44 7.02 1hk6A1 TRP 54 HZ3 -0.00 0.01 -0.10 -0.04 7.13 6.99 1hk6A1 TRP 54 HH2 -0.00 -0.01 -0.12 -0.04 7.19 7.02 1hk6A1 MET 55 H -1.19 0.19 0.28 -0.55 8.47 7.20 1hk6A1 MET 55 HA -0.30 0.17 0.86 -0.75 4.52 4.50 1hk6A1 MET 55 HB2 -0.39 0.17 0.04 -0.04 2.15 1.93 1hk6A1 MET 55 HB3 -0.27 -0.06 -0.01 -0.04 2.03 1.64 1hk6A1 MET 55 HG2 -0.15 0.10 -0.42 -0.04 2.63 2.12 1hk6A1 MET 55 HG3 -0.13 -0.09 -0.14 -0.04 2.56 2.16 1hk6A1 MET 55 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.98 1hk6A1 SER 56 H -1.06 0.45 0.36 -0.55 8.46 7.66 1hk6A1 SER 56 HA -0.98 0.17 0.51 -0.75 4.49 3.43 1hk6A1 SER 56 HB2 -0.30 -0.14 -0.01 -0.04 3.95 3.47 1hk6A1 SER 56 HB3 -0.19 -0.10 0.16 -0.04 3.93 3.76 1hk6A1 ALA 57 H -0.06 0.18 0.07 -0.55 8.40 8.04 1hk6A1 ALA 57 HA 0.09 0.43 0.31 -0.75 4.34 4.42 1hk6A1 ALA 57 HB3 0.08 -0.02 0.08 -0.04 1.41 1.51 1hk6A1 SER 58 H -0.19 0.41 -0.88 -0.55 8.46 7.25 1hk6A1 SER 58 HA -0.05 -0.00 0.19 -0.75 4.49 3.87 1hk6A1 SER 58 HB2 -0.04 0.20 -0.10 -0.04 3.95 3.97 1hk6A1 SER 58 HB3 -0.08 -0.08 -0.16 -0.04 3.93 3.57 1hk6A1 LYS 59 H -0.20 -0.04 -0.01 -0.55 8.42 7.62 1hk6A1 LYS 59 HA -0.11 0.58 0.79 -0.75 4.32 4.82 1hk6A1 LYS 59 HB2 -0.12 0.01 0.04 -0.04 1.87 1.76 1hk6A1 LYS 59 HB3 -0.21 -0.10 0.07 -0.04 1.79 1.51 1hk6A1 LYS 59 HG2 -0.14 -0.02 -0.26 -0.04 1.46 1.00 1hk6A1 LYS 59 HG3 -0.10 0.07 -0.00 -0.04 1.46 1.38 1hk6A1 LYS 59 HD2 -0.12 -0.02 -0.07 -0.04 1.69 1.44 1hk6A1 LYS 59 HD3 -0.08 0.00 -0.07 -0.04 1.68 1.49 1hk6A1 LYS 59 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.79 1hk6A1 LYS 59 HE3 -0.07 0.00 -0.04 -0.04 2.99 2.84 1hk6A1 ILE 60 H -0.11 0.29 0.22 -0.55 8.25 8.10 1hk6A1 ILE 60 HA -0.14 0.17 0.78 -0.75 4.18 4.23 1hk6A1 ILE 60 HB -0.06 -0.05 0.02 -0.04 1.89 1.76 1hk6A1 ILE 60 HG12 -0.15 -0.01 0.01 -0.04 1.49 1.30 1hk6A1 ILE 60 HG13 -0.14 -0.10 -0.89 -0.04 1.21 0.04 1hk6A1 ILE 60 HG23 -0.02 0.04 -0.20 -0.04 0.93 0.71 1hk6A1 ILE 60 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 1hk6A1 VAL 61 H -0.07 0.39 0.20 -0.55 8.24 8.21 1hk6A1 VAL 61 HA -0.05 0.08 0.75 -0.75 4.13 4.15 1hk6A1 VAL 61 HB -0.02 0.06 0.19 -0.04 2.12 2.30 1hk6A1 VAL 61 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 1hk6A1 VAL 61 HG23 -0.05 -0.01 -0.02 -0.04 0.95 0.83 1hk6A1 CYS 62 H -0.05 0.35 0.27 -0.55 8.50 8.51 1hk6A1 CYS 62 HA -0.02 0.08 0.33 -0.75 4.58 4.21 1hk6A1 CYS 62 HB2 -0.04 0.05 -0.06 -0.04 2.97 2.89 1hk6A1 CYS 62 HB3 -0.02 0.07 -0.15 -0.04 2.97 2.83 1hk6A1 ARG 63 H -0.04 0.11 0.03 -0.55 8.46 8.00 1hk6A1 ARG 63 HA -0.06 0.14 0.62 -0.75 4.34 4.28 1hk6A1 ARG 63 HB2 -0.10 -0.10 0.02 -0.04 1.90 1.68 1hk6A1 ARG 63 HB3 -0.07 0.23 -0.08 -0.04 1.80 1.83 1hk6A1 ARG 63 HG2 0.03 0.03 -0.24 -0.04 1.67 1.45 1hk6A1 ARG 63 HG3 0.01 -0.11 -0.06 -0.04 1.67 1.48 1hk6A1 ARG 63 HD2 0.12 -0.07 -0.02 -0.04 3.22 3.20 1hk6A1 ARG 63 HD3 0.23 0.12 0.02 -0.04 3.22 3.55 1hk6A1 VAL 64 H -0.09 0.28 0.16 -0.55 8.24 8.04 1hk6A1 VAL 64 HA -0.03 -0.10 0.33 -0.75 4.13 3.59 1hk6A1 VAL 64 HB 0.13 -0.01 -0.08 -0.04 2.12 2.12 1hk6A1 VAL 64 HG13 -0.18 -0.01 -0.03 -0.04 0.97 0.70 1hk6A1 VAL 64 HG23 0.15 0.10 0.09 -0.04 0.95 1.24 1hk6A1 GLY 65 H 0.00 -0.02 0.12 -0.55 8.43 7.98 1hk6A1 GLY 65 HA2 0.13 0.10 0.28 -0.51 4.01 4.02 1hk6A1 GLY 65 HA3 -0.02 0.02 0.38 -0.51 4.01 3.88 1hk6A1 GLN 66 H -0.37 0.05 0.13 -0.55 8.47 7.73 1hk6A1 GLN 66 HA -0.11 -0.02 0.38 -0.75 4.36 3.86 1hk6A1 GLN 66 HB2 -0.15 0.05 0.09 -0.04 2.15 2.10 1hk6A1 GLN 66 HB3 -0.29 -0.03 0.15 -0.04 2.02 1.81 1hk6A1 GLN 66 HG2 -1.34 -0.08 0.11 -0.04 2.40 1.05 1hk6A1 GLN 66 HG3 -0.30 0.09 -0.11 -0.04 2.39 2.03 1hk6A1 GLN 66 HE21 -0.10 0.07 -0.04 -0.04 6.97 6.86 1hk6A1 GLN 66 HE22 -0.08 -0.03 0.01 -0.04 7.69 7.55 1hk6A1 ALA 67 H -0.04 0.03 0.17 -0.55 8.40 8.02 1hk6A1 ALA 67 HA -0.00 -0.02 0.48 -0.75 4.34 4.04 1hk6A1 ALA 67 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 1hk6A1 LYS 68 H 0.00 -0.18 0.22 -0.55 8.42 7.91 1hk6A1 LYS 68 HA 0.00 0.14 0.71 -0.75 4.32 4.42 1hk6A1 LYS 68 HB2 0.03 0.03 0.13 -0.04 1.87 2.01 1hk6A1 LYS 68 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 1hk6A1 LYS 68 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 1hk6A1 LYS 68 HG3 0.02 0.26 -0.53 -0.04 1.46 1.17 1hk6A1 LYS 68 HD2 0.15 -0.06 -0.12 -0.04 1.69 1.62 1hk6A1 LYS 68 HD3 0.08 -0.09 -0.43 -0.04 1.68 1.21 1hk6A1 LYS 68 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 1hk6A1 LYS 68 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 1hk6A1 ASN 69 H 0.01 -0.00 0.10 -0.55 8.53 8.10 1hk6A1 ASN 69 HA 0.01 0.21 0.50 -0.75 4.76 4.72 1hk6A1 ASN 69 HB2 0.01 -0.25 0.24 -0.04 2.88 2.84 1hk6A1 ASN 69 HB3 0.01 0.10 0.15 -0.04 2.79 3.01 1hk6A1 ASN 69 HD21 0.01 0.04 0.01 -0.04 7.03 7.05 1hk6A1 ASN 69 HD22 0.01 0.04 -0.04 -0.04 7.74 7.71 1hk6A1 ASP 70 H 0.00 -0.04 0.12 -0.55 8.40 7.93 1hk6A1 ASP 70 HA -0.01 0.13 0.36 -0.75 4.63 4.36 1hk6A1 ASP 70 HB2 -0.00 0.02 0.19 -0.04 2.71 2.88 1hk6A1 ASP 70 HB3 -0.00 0.25 -0.06 -0.04 2.70 2.85 1hk6A1 LYS 71 H 0.00 -0.09 0.13 -0.55 8.42 7.90 1hk6A1 LYS 71 HA -0.01 0.21 0.51 -0.75 4.32 4.28 1hk6A1 LYS 71 HB2 0.00 0.21 -0.09 -0.04 1.87 1.95 1hk6A1 LYS 71 HB3 0.01 -0.20 -0.02 -0.04 1.79 1.54 1hk6A1 LYS 71 HG2 0.01 0.03 -0.10 -0.04 1.46 1.36 1hk6A1 LYS 71 HG3 0.01 -0.00 -0.42 -0.04 1.46 1.01 1hk6A1 LYS 71 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.71 1hk6A1 LYS 71 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1hk6A1 LYS 71 HE2 0.01 0.00 -0.12 -0.04 2.99 2.83 1hk6A1 LYS 71 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1hk6A1 GLY 72 H 0.01 -0.12 0.22 -0.55 8.43 7.99 1hk6A1 GLY 72 HA2 0.03 0.37 0.81 -0.51 4.01 4.71 1hk6A1 GLY 72 HA3 0.03 -0.04 0.38 -0.51 4.01 3.86 1hk6A1 ASP 73 H 0.02 -0.11 0.16 -0.55 8.40 7.92 1hk6A1 ASP 73 HA 0.02 0.30 0.56 -0.75 4.63 4.76 1hk6A1 ASP 73 HB2 0.01 -0.12 0.14 -0.04 2.71 2.70 1hk6A1 ASP 73 HB3 0.01 0.09 0.00 -0.04 2.70 2.76 1hk6A1 ILE 74 H 0.02 0.28 0.18 -0.55 8.25 8.18 1hk6A1 ILE 74 HA 0.01 0.05 0.72 -0.75 4.18 4.21 1hk6A1 ILE 74 HB 0.01 -0.02 0.17 -0.04 1.89 2.00 1hk6A1 ILE 74 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.41 1hk6A1 ILE 74 HG13 0.03 0.06 0.06 -0.04 1.21 1.33 1hk6A1 ILE 74 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 1hk6A1 ILE 74 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 1hk6A1 ILE 75 H 0.01 0.25 0.26 -0.55 8.25 8.22 1hk6A1 ILE 75 HA 0.01 0.45 0.70 -0.75 4.18 4.58 1hk6A1 ILE 75 HB 0.00 -0.02 0.08 -0.04 1.89 1.91 1hk6A1 ILE 75 HG12 0.01 0.01 -0.08 -0.04 1.49 1.38 1hk6A1 ILE 75 HG13 0.00 -0.06 -0.04 -0.04 1.21 1.07 1hk6A1 ILE 75 HG23 0.00 -0.05 -0.10 -0.04 0.93 0.74 1hk6A1 ILE 75 HD13 0.01 0.06 -0.09 -0.04 0.88 0.81 1hk6A1 VAL 76 H 0.01 0.13 0.26 -0.55 8.24 8.09 1hk6A1 VAL 76 HA 0.01 0.11 0.87 -0.75 4.13 4.37 1hk6A1 VAL 76 HB 0.01 -0.03 0.07 -0.04 2.12 2.14 1hk6A1 VAL 76 HG13 0.03 0.03 -0.16 -0.04 0.97 0.84 1hk6A1 VAL 76 HG23 0.00 0.04 -0.34 -0.04 0.95 0.61 1hk6A1 THR 77 H 0.01 0.35 0.04 -0.55 8.28 8.13 1hk6A1 THR 77 HA 0.01 0.18 0.35 -0.75 4.39 4.18 1hk6A1 THR 77 HB 0.00 -0.09 0.10 -0.04 4.32 4.30 1hk6A1 THR 77 HG23 0.00 0.00 -0.18 -0.04 1.22 1.00 1hk6A1 THR 78 H 0.01 0.25 0.06 -0.55 8.28 8.05 1hk6A1 THR 78 HA 0.02 0.29 0.78 -0.75 4.39 4.73 1hk6A1 THR 78 HB 0.03 -0.20 -0.01 -0.04 4.32 4.10 1hk6A1 THR 78 HG23 0.05 0.05 -0.38 -0.04 1.22 0.89 1hk6A1 LYS 79 H -0.00 0.38 0.22 -0.55 8.42 8.46 1hk6A1 LYS 79 HA -0.01 0.11 0.39 -0.75 4.32 4.06 1hk6A1 LYS 79 HB2 -0.02 -0.13 0.14 -0.04 1.87 1.83 1hk6A1 LYS 79 HB3 -0.02 0.04 0.03 -0.04 1.79 1.80 1hk6A1 LYS 79 HG2 -0.02 0.00 0.05 -0.04 1.46 1.45 1hk6A1 LYS 79 HG3 -0.02 0.20 0.22 -0.04 1.46 1.83 1hk6A1 LYS 79 HD2 -0.03 0.12 -0.05 -0.04 1.69 1.69 1hk6A1 LYS 79 HD3 -0.04 -0.12 -0.11 -0.04 1.68 1.38 1hk6A1 LYS 79 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1hk6A1 LYS 79 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1hk6A1 SER 80 H -0.00 -0.04 -0.11 -0.55 8.46 7.76 1hk6A1 SER 80 HA -0.01 0.08 0.41 -0.75 4.49 4.22 1hk6A1 SER 80 HB2 0.01 -0.06 0.04 -0.04 3.95 3.90 1hk6A1 SER 80 HB3 0.00 0.05 0.03 -0.04 3.93 3.97 1hk6A1 GLY 81 H 0.01 -0.14 -0.45 -0.55 8.43 7.30 1hk6A1 GLY 81 HA2 0.01 -0.07 0.29 -0.51 4.01 3.73 1hk6A1 GLY 81 HA3 -0.00 0.22 0.83 -0.51 4.01 4.55 1hk6A1 GLY 82 H 0.01 0.14 0.10 -0.55 8.43 8.13 1hk6A1 GLY 82 HA2 0.00 -0.00 0.39 -0.51 4.01 3.89 1hk6A1 GLY 82 HA3 0.00 0.17 0.61 -0.51 4.01 4.29 1hk6A1 LYS 83 H 0.00 0.12 0.13 -0.55 8.42 8.12 1hk6A1 LYS 83 HA 0.01 0.03 0.29 -0.75 4.32 3.89 1hk6A1 LYS 83 HB2 0.00 0.01 0.08 -0.04 1.87 1.91 1hk6A1 LYS 83 HB3 0.00 0.04 -0.08 -0.04 1.79 1.71 1hk6A1 LYS 83 HG2 0.00 -0.02 -0.09 -0.04 1.46 1.31 1hk6A1 LYS 83 HG3 0.00 -0.02 0.02 -0.04 1.46 1.42 1hk6A1 LYS 83 HD2 0.00 0.00 -0.06 -0.04 1.69 1.59 1hk6A1 LYS 83 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 1hk6A1 LYS 83 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1hk6A1 LYS 83 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1hk6A1 GLY 84 H 0.01 0.01 0.22 -0.55 8.43 8.11 1hk6A1 GLY 84 HA2 0.01 0.05 0.43 -0.51 4.01 3.98 1hk6A1 GLY 84 HA3 0.01 0.15 0.67 -0.51 4.01 4.32 1hk6A1 THR 85 H 0.01 0.33 0.23 -0.55 8.28 8.30 1hk6A1 THR 85 HA 0.01 0.08 0.78 -0.75 4.39 4.50 1hk6A1 THR 85 HB 0.01 -0.02 -0.00 -0.04 4.32 4.27 1hk6A1 THR 85 HG23 0.00 0.00 -0.09 -0.04 1.22 1.09 1hk6A1 SER 86 H 0.01 0.15 0.14 -0.55 8.46 8.21 1hk6A1 SER 86 HA 0.01 0.28 1.15 -0.75 4.49 5.17 1hk6A1 SER 86 HB2 0.01 0.14 -0.02 -0.04 3.95 4.04 1hk6A1 SER 86 HB3 0.01 -0.20 0.16 -0.04 3.93 3.86 1hk6A1 THR 87 H 0.01 0.42 0.30 -0.55 8.28 8.46 1hk6A1 THR 87 HA 0.01 0.07 0.54 -0.75 4.39 4.26 1hk6A1 THR 87 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 1hk6A1 THR 87 HG23 0.01 0.01 0.04 -0.04 1.22 1.23 1hk6A1 VAL 88 H 0.01 0.03 0.00 -0.55 8.24 7.73 1hk6A1 VAL 88 HA 0.02 0.15 0.57 -0.75 4.13 4.12 1hk6A1 VAL 88 HB 0.03 0.05 -0.04 -0.04 2.12 2.13 1hk6A1 VAL 88 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1hk6A1 VAL 88 HG23 0.02 -0.05 -0.14 -0.04 0.95 0.74 1hk6A1 SER 89 H 0.04 0.21 0.11 -0.55 8.46 8.27 1hk6A1 SER 89 HA 0.06 0.20 0.71 -0.75 4.49 4.70 1hk6A1 SER 89 HB2 0.02 -0.05 -0.07 -0.04 3.95 3.81 1hk6A1 SER 89 HB3 0.03 0.22 -0.14 -0.04 3.93 4.00 1hk6A1 PHE 90 H 0.17 0.28 0.16 -0.55 8.34 8.39 1hk6A1 PHE 90 HA -0.00 0.08 0.59 -0.75 4.62 4.53 1hk6A1 PHE 90 HB2 -0.00 0.00 -0.04 -0.04 3.15 3.06 1hk6A1 PHE 90 HB3 -0.01 -0.03 0.04 -0.04 3.06 3.02 1hk6A1 PHE 90 HD2 -0.00 -0.03 -0.20 -0.04 7.28 7.00 1hk6A1 PHE 90 HE2 0.01 -0.14 -0.18 -0.04 7.38 7.02 1hk6A1 PHE 90 HZ 0.02 -0.08 -0.28 -0.04 7.32 6.94 1hk6A1 LYS 91 H -0.39 0.17 0.04 -0.55 8.42 7.68 1hk6A1 LYS 91 HA -0.22 0.09 0.57 -0.75 4.32 4.00 1hk6A1 LYS 91 HB2 -0.14 0.06 0.06 -0.04 1.87 1.81 1hk6A1 LYS 91 HB3 -0.27 0.02 0.15 -0.04 1.79 1.65 1hk6A1 LYS 91 HG2 -0.18 -0.01 -0.36 -0.04 1.46 0.87 1hk6A1 LYS 91 HG3 -0.12 0.01 -0.04 -0.04 1.46 1.27 1hk6A1 LYS 91 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.51 1hk6A1 LYS 91 HD3 -0.07 0.02 0.00 -0.04 1.68 1.59 1hk6A1 LYS 91 HE2 -0.10 0.13 0.10 -0.04 2.99 3.08 1hk6A1 LYS 91 HE3 -0.09 -0.09 -0.04 -0.04 2.99 2.73 1hk6A1 LEU 92 H -0.20 0.14 0.12 -0.55 8.37 7.88 1hk6A1 LEU 92 HA -0.26 0.30 0.57 -0.75 4.35 4.20 1hk6A1 LEU 92 HB2 -0.06 -0.06 0.09 -0.04 1.64 1.56 1hk6A1 LEU 92 HB3 -0.02 0.01 -0.04 -0.04 1.64 1.55 1hk6A1 LEU 92 HG -0.04 0.05 -0.03 -0.04 1.64 1.58 1hk6A1 LEU 92 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1hk6A1 LEU 92 HD23 0.14 0.01 -0.22 -0.04 0.89 0.78 1hk6A1 LEU 93 H -0.06 0.33 -0.26 -0.55 8.37 7.84 1hk6A1 LEU 93 HA -0.05 0.16 0.73 -0.75 4.35 4.43 1hk6A1 LEU 93 HB2 0.01 -0.15 -0.13 -0.04 1.64 1.34 1hk6A1 LEU 93 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.64 1hk6A1 LEU 93 HG -0.11 -0.11 -0.09 -0.04 1.64 1.29 1hk6A1 LEU 93 HD13 0.00 0.02 -0.20 -0.04 0.93 0.71 1hk6A1 LEU 93 HD23 -0.07 0.04 -0.17 -0.04 0.89 0.65 1hk6A1 LYS 94 H -0.01 0.10 0.10 -0.55 8.42 8.06 1hk6A1 LYS 94 HA 0.02 0.07 0.38 -0.75 4.32 4.04 1hk6A1 LYS 94 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 1hk6A1 LYS 94 HB3 0.01 0.09 0.04 -0.04 1.79 1.89 1hk6A1 LYS 94 HG2 -0.00 0.02 0.04 -0.04 1.46 1.48 1hk6A1 LYS 94 HG3 -0.01 -0.04 0.09 -0.04 1.46 1.46 1hk6A1 LYS 94 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.66 1hk6A1 LYS 94 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1hk6A1 LYS 94 HE2 0.00 -0.01 0.01 -0.04 2.99 2.94 1hk6A1 LYS 94 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 1hk6A1 PRO 95 HA 0.06 -0.05 0.40 -0.51 4.44 4.34 1hk6A1 PRO 95 HB2 0.03 0.03 -0.01 -0.04 2.28 2.29 1hk6A1 PRO 95 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 1hk6A1 PRO 95 HG2 0.06 0.04 0.09 -0.04 2.03 2.18 1hk6A1 PRO 95 HG3 0.11 0.01 0.13 -0.04 2.03 2.25 1hk6A1 PRO 95 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 1hk6A1 PRO 95 HD3 0.05 0.14 0.23 -0.04 3.65 4.03 1hk6A1 GLU 96 H 0.02 0.05 0.17 -0.55 8.60 8.30 1hk6A1 GLU 96 HA 0.01 0.09 0.54 -0.75 4.29 4.17 1hk6A1 GLU 96 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 1hk6A1 GLU 96 HB3 0.00 -0.03 0.18 -0.04 1.99 2.10 1hk6A1 GLU 96 HG2 -0.00 -0.01 -0.23 -0.04 2.34 2.06 1hk6A1 GLU 96 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1hk6A1 LYS 97 H -0.00 0.24 0.12 -0.55 8.42 8.23 1hk6A1 LYS 97 HA -0.01 0.09 0.24 -0.75 4.32 3.89 1hk6A1 LYS 97 HB2 -0.01 0.18 -0.19 -0.04 1.87 1.80 1hk6A1 LYS 97 HB3 -0.00 0.03 -0.16 -0.04 1.79 1.62 1hk6A1 LYS 97 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.38 1hk6A1 LYS 97 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1hk6A1 LYS 97 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.67 1hk6A1 LYS 97 HD3 -0.02 0.04 0.05 -0.04 1.68 1.70 1hk6A1 LYS 97 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.94 1hk6A1 LYS 97 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94