============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 6 0.840 -29.137 -5.013 26.178 -99.200 -91.000 HIS 12 0.900 -29.790 1.549 31.556 -99.200 -91.000 PHE 13 1.000 -31.801 -1.201 23.632 -99.200 -91.000 HIS 32 0.900 -33.152 12.070 20.909 -99.200 -91.000 TYR 46 0.840 -15.232 9.186 12.591 -99.200 -91.000 TYR 55 0.840 -19.785 12.139 13.232 -99.200 -91.000 TYR 65 0.840 -17.422 15.488 23.495 -99.200 -91.000 PHE 76 1.000 -15.384 6.414 20.977 -99.200 -91.000 HIS 84 0.900 -22.173 -14.203 18.785 -99.200 -91.000 TYR 85 0.840 -23.794 -8.548 24.770 -99.200 -91.000 TYR 88 0.840 -18.173 -0.205 19.980 -99.200 -91.000 HIS 93 0.900 -8.231 10.526 25.575 -99.200 -91.000 TRP 98 1.040 -9.257 6.505 30.219 -99.200 -91.000 TRP6 98 1.020 -9.150 8.865 30.107 -99.200 -91.000 PHE 99 1.000 -12.060 -1.212 27.429 -99.200 -91.000 HIS 115 0.900 -9.370 -4.047 33.889 -99.200 -91.000 TYR 116 0.840 -11.274 -7.577 27.665 -99.200 -91.000 PHE 123 1.000 -21.872 0.001 25.300 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hknD1 LYS 4010 HA -0.00 -0.06 0.19 -0.75 4.32 3.70 1hknD1 LYS 4010 HB2 0.01 -0.05 -0.04 -0.04 1.87 1.75 1hknD1 LYS 4010 HB3 -0.00 0.12 0.07 -0.04 1.79 1.93 1hknD1 LYS 4010 HG2 0.00 -0.03 0.05 -0.04 1.46 1.45 1hknD1 LYS 4010 HG3 0.01 -0.06 0.04 -0.04 1.46 1.40 1hknD1 LYS 4010 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1hknD1 LYS 4010 HD3 0.00 0.09 0.01 -0.04 1.68 1.75 1hknD1 LYS 4010 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1hknD1 LYS 4010 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1hknD1 PRO 4011 HA -0.02 0.20 0.68 -0.51 4.44 4.78 1hknD1 PRO 4011 HB2 -0.03 -0.02 0.02 -0.04 2.28 2.20 1hknD1 PRO 4011 HB3 -0.03 -0.04 0.07 -0.04 2.02 1.98 1hknD1 PRO 4011 HG2 -0.02 0.10 0.21 -0.04 2.03 2.28 1hknD1 PRO 4011 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.05 1hknD1 PRO 4011 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 1hknD1 PRO 4011 HD3 -0.01 0.06 0.15 -0.04 3.65 3.80 1hknD1 LYS 4012 H -0.01 0.83 0.50 -0.55 8.42 9.19 1hknD1 LYS 4012 HA 0.00 0.24 1.14 -0.75 4.32 4.95 1hknD1 LYS 4012 HB2 0.02 -0.10 -0.04 -0.04 1.87 1.70 1hknD1 LYS 4012 HB3 0.04 -0.05 0.02 -0.04 1.79 1.75 1hknD1 LYS 4012 HG2 0.02 0.01 -0.32 -0.04 1.46 1.12 1hknD1 LYS 4012 HG3 0.01 0.24 -0.33 -0.04 1.46 1.34 1hknD1 LYS 4012 HD2 0.03 -0.09 -0.06 -0.04 1.69 1.53 1hknD1 LYS 4012 HD3 0.04 -0.07 -0.15 -0.04 1.68 1.46 1hknD1 LYS 4012 HE2 0.03 -0.00 -0.12 -0.04 2.99 2.85 1hknD1 LYS 4012 HE3 0.03 0.16 -0.04 -0.04 2.99 3.09 1hknD1 LEU 4013 H 0.05 0.55 0.41 -0.55 8.37 8.83 1hknD1 LEU 4013 HA 0.07 0.33 0.91 -0.75 4.35 4.90 1hknD1 LEU 4013 HB2 0.14 -0.04 0.09 -0.04 1.64 1.79 1hknD1 LEU 4013 HB3 0.16 -0.04 0.02 -0.04 1.64 1.74 1hknD1 LEU 4013 HG -0.07 0.06 -0.09 -0.04 1.64 1.50 1hknD1 LEU 4013 HD13 -0.47 -0.01 -0.05 -0.04 0.93 0.36 1hknD1 LEU 4013 HD23 -0.11 0.02 -0.19 -0.04 0.89 0.57 1hknD1 LEU 4014 H 0.20 0.27 0.13 -0.55 8.37 8.42 1hknD1 LEU 4014 HA 0.20 0.23 0.73 -0.75 4.35 4.77 1hknD1 LEU 4014 HB2 0.00 -0.03 0.13 -0.04 1.64 1.70 1hknD1 LEU 4014 HB3 0.09 -0.01 -0.11 -0.04 1.64 1.57 1hknD1 LEU 4014 HG -0.04 0.02 -0.32 -0.04 1.64 1.25 1hknD1 LEU 4014 HD13 -0.45 -0.01 -0.16 -0.04 0.93 0.28 1hknD1 LEU 4014 HD23 0.09 0.03 -0.20 -0.04 0.89 0.77 1hknD1 TYR 4015 H 0.31 0.65 0.09 -0.55 8.29 8.79 1hknD1 TYR 4015 HA -0.23 0.12 0.62 -0.75 4.56 4.32 1hknD1 TYR 4015 HB2 0.02 0.02 -0.03 -0.04 3.06 3.03 1hknD1 TYR 4015 HB3 -0.02 0.02 0.16 -0.04 2.98 3.10 1hknD1 TYR 4015 HD2 -0.70 -0.04 -0.23 -0.04 7.15 6.14 1hknD1 TYR 4015 HE2 -0.11 0.07 -0.12 -0.04 6.85 6.64 1hknD1 CYS 4016 H -0.42 0.87 0.30 -0.55 8.50 8.70 1hknD1 CYS 4016 HA -0.71 0.35 0.81 -0.75 4.58 4.27 1hknD1 CYS 4016 HB2 -0.27 0.05 0.05 -0.04 2.97 2.75 1hknD1 CYS 4016 HB3 -0.27 -0.17 0.20 -0.04 2.97 2.69 1hknD1 SER 4017 H -0.30 0.65 0.33 -0.55 8.46 8.59 1hknD1 SER 4017 HA -0.21 0.06 0.35 -0.75 4.49 3.94 1hknD1 SER 4017 HB2 -0.38 0.01 0.10 -0.04 3.95 3.65 1hknD1 SER 4017 HB3 -0.30 0.08 0.20 -0.04 3.93 3.87 1hknD1 ASN 4018 H -0.30 0.18 -0.30 -0.55 8.53 7.56 1hknD1 ASN 4018 HA -0.14 0.01 0.23 -0.75 4.76 4.10 1hknD1 ASN 4018 HB2 -0.19 0.08 -0.24 -0.04 2.88 2.49 1hknD1 ASN 4018 HB3 -0.12 0.05 -0.12 -0.04 2.79 2.56 1hknD1 ASN 4018 HD21 -0.07 -0.10 -0.01 -0.04 7.03 6.82 1hknD1 ASN 4018 HD22 -0.08 0.43 0.01 -0.04 7.74 8.07 1hknD1 GLY 4019 H -0.07 0.05 -0.09 -0.55 8.43 7.77 1hknD1 GLY 4019 HA2 -0.04 0.23 0.95 -0.51 4.01 4.64 1hknD1 GLY 4019 HA3 0.13 0.10 0.32 -0.51 4.01 4.06 1hknD1 GLY 4020 H -0.31 0.24 -0.16 -0.55 8.43 7.65 1hknD1 GLY 4020 HA2 -0.68 0.10 0.22 -0.51 4.01 3.15 1hknD1 GLY 4020 HA3 -0.15 0.07 0.46 -0.51 4.01 3.88 1hknD1 HIS 4021 H -0.24 0.05 -0.02 -0.55 8.41 7.66 1hknD1 HIS 4021 HA -0.12 0.23 0.62 -0.75 4.63 4.61 1hknD1 HIS 4021 HB2 -0.10 -0.03 -0.10 -0.04 3.26 2.99 1hknD1 HIS 4021 HB3 -0.01 -0.10 -0.20 -0.04 3.20 2.84 1hknD1 HIS 4021 HD2 -0.13 -0.20 -0.25 -0.04 6.97 6.35 1hknD1 HIS 4021 HE1 -0.01 0.01 -0.27 -0.04 7.75 7.44 1hknD1 PHE 4022 H 0.21 0.75 0.28 -0.55 8.34 9.04 1hknD1 PHE 4022 HA 0.17 0.20 0.77 -0.75 4.62 5.01 1hknD1 PHE 4022 HB2 0.10 -0.00 0.10 -0.04 3.15 3.31 1hknD1 PHE 4022 HB3 0.10 0.06 0.00 -0.04 3.06 3.18 1hknD1 PHE 4022 HD2 0.14 0.01 -0.16 -0.04 7.28 7.23 1hknD1 PHE 4022 HE2 0.09 0.04 -0.06 -0.04 7.38 7.42 1hknD1 PHE 4022 HZ -0.02 -0.00 -0.06 -0.04 7.32 7.20 1hknD1 LEU 4023 H 0.24 0.67 0.34 -0.55 8.37 9.07 1hknD1 LEU 4023 HA 0.11 0.07 0.45 -0.75 4.35 4.23 1hknD1 LEU 4023 HB2 -0.00 0.02 0.08 -0.04 1.64 1.69 1hknD1 LEU 4023 HB3 -0.04 -0.05 0.12 -0.04 1.64 1.63 1hknD1 LEU 4023 HG -0.11 -0.00 -0.28 -0.04 1.64 1.21 1hknD1 LEU 4023 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.82 1hknD1 LEU 4023 HD23 -0.51 -0.01 -0.13 -0.04 0.89 0.20 1hknD1 ARG 4024 H 0.05 0.77 0.40 -0.55 8.46 9.13 1hknD1 ARG 4024 HA 0.07 0.31 0.91 -0.75 4.34 4.87 1hknD1 ARG 4024 HB2 0.11 0.04 -0.28 -0.04 1.90 1.73 1hknD1 ARG 4024 HB3 0.06 -0.08 -0.23 -0.04 1.80 1.51 1hknD1 ARG 4024 HG2 0.05 -0.06 -0.53 -0.04 1.67 1.08 1hknD1 ARG 4024 HG3 0.13 0.04 -0.39 -0.04 1.67 1.41 1hknD1 ARG 4024 HD2 0.11 -0.07 -0.19 -0.04 3.22 3.02 1hknD1 ARG 4024 HD3 0.11 0.00 -0.23 -0.04 3.22 3.06 1hknD1 ILE 4025 H 0.05 0.60 0.11 -0.55 8.25 8.46 1hknD1 ILE 4025 HA 0.00 0.17 0.88 -0.75 4.18 4.48 1hknD1 ILE 4025 HB 0.01 -0.02 0.11 -0.04 1.89 1.95 1hknD1 ILE 4025 HG12 -0.04 0.01 -0.24 -0.04 1.49 1.18 1hknD1 ILE 4025 HG13 -0.03 0.00 -0.31 -0.04 1.21 0.82 1hknD1 ILE 4025 HG23 0.00 0.01 -0.26 -0.04 0.93 0.64 1hknD1 ILE 4025 HD13 -0.06 -0.01 -0.23 -0.04 0.88 0.54 1hknD1 LEU 4026 H -0.02 0.67 0.12 -0.55 8.37 8.59 1hknD1 LEU 4026 HA -0.27 0.09 0.49 -0.75 4.35 3.90 1hknD1 LEU 4026 HB2 -0.05 -0.01 0.11 -0.04 1.64 1.64 1hknD1 LEU 4026 HB3 -0.12 -0.06 0.07 -0.04 1.64 1.48 1hknD1 LEU 4026 HG -0.03 0.06 -0.14 -0.04 1.64 1.49 1hknD1 LEU 4026 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1hknD1 LEU 4026 HD23 -0.13 0.00 -0.07 -0.04 0.89 0.65 1hknD1 PRO 4027 HA -0.01 0.14 0.40 -0.51 4.44 4.45 1hknD1 PRO 4027 HB2 -0.02 0.05 0.01 -0.04 2.28 2.29 1hknD1 PRO 4027 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1hknD1 PRO 4027 HG2 -0.11 0.00 0.07 -0.04 2.03 1.95 1hknD1 PRO 4027 HG3 -0.11 0.07 0.07 -0.04 2.03 2.01 1hknD1 PRO 4027 HD2 -0.44 0.05 0.21 -0.04 3.68 3.46 1hknD1 PRO 4027 HD3 -0.77 0.17 0.16 -0.04 3.65 3.17 1hknD1 ASP 4028 H -0.05 0.04 -0.37 -0.55 8.40 7.48 1hknD1 ASP 4028 HA 0.00 0.19 0.54 -0.75 4.63 4.61 1hknD1 ASP 4028 HB2 -0.00 0.04 0.14 -0.04 2.71 2.85 1hknD1 ASP 4028 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 1hknD1 GLY 4029 H 0.01 0.51 -0.48 -0.55 8.43 7.92 1hknD1 GLY 4029 HA2 0.08 0.03 0.32 -0.51 4.01 3.93 1hknD1 GLY 4029 HA3 0.09 0.20 0.69 -0.51 4.01 4.48 1hknD1 THR 4030 H 0.01 -0.04 -0.34 -0.55 8.28 7.36 1hknD1 THR 4030 HA 0.04 0.13 0.51 -0.75 4.39 4.31 1hknD1 THR 4030 HB -0.01 -0.12 0.04 -0.04 4.32 4.19 1hknD1 THR 4030 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.98 1hknD1 VAL 4031 H 0.03 0.25 0.20 -0.55 8.24 8.17 1hknD1 VAL 4031 HA 0.00 0.33 1.07 -0.75 4.13 4.78 1hknD1 VAL 4031 HB 0.01 -0.04 0.02 -0.04 2.12 2.06 1hknD1 VAL 4031 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.81 1hknD1 VAL 4031 HG23 0.01 0.02 -0.29 -0.04 0.95 0.65 1hknD1 ASP 4032 H 0.01 0.59 0.27 -0.55 8.40 8.72 1hknD1 ASP 4032 HA -0.02 0.07 0.52 -0.75 4.63 4.45 1hknD1 ASP 4032 HB2 -0.04 0.07 0.17 -0.04 2.71 2.87 1hknD1 ASP 4032 HB3 -0.02 -0.02 -0.14 -0.04 2.70 2.48 1hknD1 GLY 4033 H -0.06 0.36 0.25 -0.55 8.43 8.44 1hknD1 GLY 4033 HA2 0.10 0.34 0.89 -0.51 4.01 4.82 1hknD1 GLY 4033 HA3 0.03 -0.03 0.19 -0.51 4.01 3.69 1hknD1 THR 4034 H 0.23 0.57 0.26 -0.55 8.28 8.79 1hknD1 THR 4034 HA 0.25 0.17 0.74 -0.75 4.39 4.80 1hknD1 THR 4034 HB 0.12 0.07 -0.12 -0.04 4.32 4.35 1hknD1 THR 4034 HG23 0.17 0.03 -0.13 -0.04 1.22 1.25 1hknD1 ARG 4035 H 0.14 0.15 0.15 -0.55 8.46 8.36 1hknD1 ARG 4035 HA 0.23 0.25 0.80 -0.75 4.34 4.87 1hknD1 ARG 4035 HB2 0.05 -0.06 0.09 -0.04 1.90 1.93 1hknD1 ARG 4035 HB3 0.07 0.02 0.13 -0.04 1.80 1.98 1hknD1 ARG 4035 HG2 -0.21 0.47 -0.00 -0.04 1.67 1.88 1hknD1 ARG 4035 HG3 -0.25 -0.15 -0.14 -0.04 1.67 1.09 1hknD1 ARG 4035 HD2 -0.07 -0.09 0.00 -0.04 3.22 3.02 1hknD1 ARG 4035 HD3 -0.08 -0.01 0.03 -0.04 3.22 3.12 1hknD1 ASP 4036 H 0.14 0.00 -0.08 -0.55 8.40 7.91 1hknD1 ASP 4036 HA 0.07 0.10 0.52 -0.75 4.63 4.56 1hknD1 ASP 4036 HB2 0.06 0.04 0.11 -0.04 2.71 2.88 1hknD1 ASP 4036 HB3 0.07 -0.01 0.15 -0.04 2.70 2.87 1hknD1 ARG 4037 H 0.02 0.26 0.26 -0.55 8.46 8.44 1hknD1 ARG 4037 HA -0.30 0.13 0.31 -0.75 4.34 3.73 1hknD1 ARG 4037 HB2 -0.08 -0.05 0.07 -0.04 1.90 1.80 1hknD1 ARG 4037 HB3 -0.22 0.04 0.06 -0.04 1.80 1.65 1hknD1 ARG 4037 HG2 -0.42 0.02 0.02 -0.04 1.67 1.26 1hknD1 ARG 4037 HG3 0.05 0.15 0.13 -0.04 1.67 1.96 1hknD1 ARG 4037 HD2 -0.01 -0.05 0.05 -0.04 3.22 3.16 1hknD1 ARG 4037 HD3 -0.07 0.01 0.01 -0.04 3.22 3.13 1hknD1 SER 4038 H -0.03 -0.03 -0.40 -0.55 8.46 7.45 1hknD1 SER 4038 HA -0.06 0.23 0.59 -0.75 4.49 4.49 1hknD1 SER 4038 HB2 -0.03 0.03 0.07 -0.04 3.95 3.97 1hknD1 SER 4038 HB3 -0.03 0.00 0.00 -0.04 3.93 3.86 1hknD1 ASP 4039 H -0.01 0.37 -0.38 -0.55 8.40 7.83 1hknD1 ASP 4039 HA 0.01 -0.02 0.37 -0.75 4.63 4.24 1hknD1 ASP 4039 HB2 0.06 0.04 0.09 -0.04 2.71 2.86 1hknD1 ASP 4039 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 1hknD1 GLN 4040 H -0.09 0.11 0.20 -0.55 8.47 8.14 1hknD1 GLN 4040 HA -0.14 0.20 0.41 -0.75 4.36 4.08 1hknD1 GLN 4040 HB2 -0.53 -0.06 0.08 -0.04 2.15 1.61 1hknD1 GLN 4040 HB3 -0.29 0.03 0.10 -0.04 2.02 1.82 1hknD1 GLN 4040 HG2 -0.10 -0.03 0.12 -0.04 2.40 2.35 1hknD1 GLN 4040 HG3 -0.11 0.00 0.06 -0.04 2.39 2.29 1hknD1 GLN 4040 HE21 -0.06 -0.02 -0.00 -0.04 6.97 6.86 1hknD1 GLN 4040 HE22 -0.05 0.03 0.06 -0.04 7.69 7.69 1hknD1 HIS 4041 H -0.05 0.02 -0.31 -0.55 8.41 7.52 1hknD1 HIS 4041 HA -0.01 0.21 0.75 -0.75 4.63 4.82 1hknD1 HIS 4041 HB2 0.01 -0.04 -0.10 -0.04 3.26 3.09 1hknD1 HIS 4041 HB3 0.00 0.24 0.01 -0.04 3.20 3.41 1hknD1 HIS 4041 HD2 -0.00 0.04 -0.04 -0.04 6.97 6.92 1hknD1 HIS 4041 HE1 0.00 0.02 -0.00 -0.04 7.75 7.73 1hknD1 ILE 4042 H -0.00 0.31 -0.41 -0.55 8.25 7.60 1hknD1 ILE 4042 HA 0.06 0.30 0.81 -0.75 4.18 4.60 1hknD1 ILE 4042 HB 0.11 -0.04 0.02 -0.04 1.89 1.94 1hknD1 ILE 4042 HG12 -0.03 0.25 -0.07 -0.04 1.49 1.60 1hknD1 ILE 4042 HG13 -0.07 0.03 -0.31 -0.04 1.21 0.81 1hknD1 ILE 4042 HG23 0.13 -0.03 -0.26 -0.04 0.93 0.74 1hknD1 ILE 4042 HD13 -0.21 0.04 -0.08 -0.04 0.88 0.59 1hknD1 GLN 4043 H -0.04 0.11 -0.23 -0.55 8.47 7.77 1hknD1 GLN 4043 HA -0.04 0.17 0.51 -0.75 4.36 4.25 1hknD1 GLN 4043 HB2 -0.06 -0.09 0.16 -0.04 2.15 2.12 1hknD1 GLN 4043 HB3 -0.05 0.04 0.00 -0.04 2.02 1.97 1hknD1 GLN 4043 HG2 -0.07 -0.06 -0.02 -0.04 2.40 2.20 1hknD1 GLN 4043 HG3 -0.08 -0.00 0.04 -0.04 2.39 2.31 1hknD1 GLN 4043 HE21 -0.05 0.02 -0.08 -0.04 6.97 6.81 1hknD1 GLN 4043 HE22 -0.05 -0.02 -0.04 -0.04 7.69 7.53 1hknD1 LEU 4044 H -0.02 0.88 0.46 -0.55 8.37 9.13 1hknD1 LEU 4044 HA -0.05 0.20 1.13 -0.75 4.35 4.87 1hknD1 LEU 4044 HB2 -0.04 -0.00 -0.07 -0.04 1.64 1.48 1hknD1 LEU 4044 HB3 -0.07 -0.09 -0.11 -0.04 1.64 1.33 1hknD1 LEU 4044 HG -0.02 0.30 -0.33 -0.04 1.64 1.55 1hknD1 LEU 4044 HD13 -0.09 -0.03 -0.15 -0.04 0.93 0.62 1hknD1 LEU 4044 HD23 -0.05 0.00 -0.39 -0.04 0.89 0.41 1hknD1 GLN 4045 H -0.07 0.68 0.30 -0.55 8.47 8.83 1hknD1 GLN 4045 HA -0.02 0.26 0.96 -0.75 4.36 4.81 1hknD1 GLN 4045 HB2 -0.04 -0.00 -0.12 -0.04 2.15 1.94 1hknD1 GLN 4045 HB3 -0.06 -0.06 0.05 -0.04 2.02 1.91 1hknD1 GLN 4045 HG2 -0.01 -0.08 -0.32 -0.04 2.40 1.96 1hknD1 GLN 4045 HG3 -0.00 0.18 -0.07 -0.04 2.39 2.45 1hknD1 GLN 4045 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.80 1hknD1 GLN 4045 HE22 -0.00 0.17 -0.11 -0.04 7.69 7.71 1hknD1 LEU 4046 H 0.01 0.29 0.12 -0.55 8.37 8.25 1hknD1 LEU 4046 HA 0.04 0.33 1.06 -0.75 4.35 5.02 1hknD1 LEU 4046 HB2 0.04 0.04 0.12 -0.04 1.64 1.80 1hknD1 LEU 4046 HB3 0.08 -0.01 -0.06 -0.04 1.64 1.60 1hknD1 LEU 4046 HG -0.03 0.01 -0.08 -0.04 1.64 1.50 1hknD1 LEU 4046 HD13 -0.05 -0.02 -0.28 -0.04 0.93 0.53 1hknD1 LEU 4046 HD23 0.08 -0.00 -0.11 -0.04 0.89 0.81 1hknD1 SER 4047 H 0.14 0.54 0.41 -0.55 8.46 9.01 1hknD1 SER 4047 HA 0.09 0.22 0.92 -0.75 4.49 4.96 1hknD1 SER 4047 HB2 0.29 -0.10 0.11 -0.04 3.95 4.21 1hknD1 SER 4047 HB3 0.18 0.02 -0.04 -0.04 3.93 4.04 1hknD1 ALA 4048 H 0.08 0.21 0.10 -0.55 8.40 8.25 1hknD1 ALA 4048 HA 0.06 0.26 0.99 -0.75 4.34 4.90 1hknD1 ALA 4048 HB3 0.04 0.01 0.07 -0.04 1.41 1.49 1hknD1 GLU 4049 H 0.01 0.27 0.13 -0.55 8.60 8.46 1hknD1 GLU 4049 HA 0.09 0.02 0.40 -0.75 4.29 4.04 1hknD1 GLU 4049 HB2 -0.09 -0.00 0.02 -0.04 2.09 1.97 1hknD1 GLU 4049 HB3 -0.10 -0.13 0.13 -0.04 1.99 1.84 1hknD1 GLU 4049 HG2 0.01 0.01 -0.20 -0.04 2.34 2.12 1hknD1 GLU 4049 HG3 0.09 0.01 -0.03 -0.04 2.34 2.37 1hknD1 SER 4050 H -0.03 0.08 0.08 -0.55 8.46 8.04 1hknD1 SER 4050 HA 0.00 0.22 0.76 -0.75 4.49 4.72 1hknD1 SER 4050 HB2 -0.03 -0.02 -0.01 -0.04 3.95 3.85 1hknD1 SER 4050 HB3 -0.01 -0.05 0.13 -0.04 3.93 3.96 1hknD1 VAL 4051 H -0.00 0.14 0.11 -0.55 8.24 7.94 1hknD1 VAL 4051 HA 0.01 0.11 0.53 -0.75 4.13 4.03 1hknD1 VAL 4051 HB -0.00 -0.02 0.20 -0.04 2.12 2.26 1hknD1 VAL 4051 HG13 0.00 0.02 -0.06 -0.04 0.97 0.88 1hknD1 VAL 4051 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 1hknD1 GLY 4052 H 0.01 0.24 0.21 -0.55 8.43 8.35 1hknD1 GLY 4052 HA2 0.01 0.07 0.40 -0.51 4.01 3.98 1hknD1 GLY 4052 HA3 -0.00 0.16 0.72 -0.51 4.01 4.38 1hknD1 GLU 4053 H -0.00 0.26 -0.49 -0.55 8.60 7.82 1hknD1 GLU 4053 HA 0.00 0.31 0.97 -0.75 4.29 4.81 1hknD1 GLU 4053 HB2 -0.06 -0.29 0.10 -0.04 2.09 1.79 1hknD1 GLU 4053 HB3 -0.10 0.02 0.00 -0.04 1.99 1.87 1hknD1 GLU 4053 HG2 -0.04 0.08 -0.21 -0.04 2.34 2.13 1hknD1 GLU 4053 HG3 -0.03 -0.00 -0.25 -0.04 2.34 2.02 1hknD1 VAL 4054 H 0.07 0.67 0.39 -0.55 8.24 8.82 1hknD1 VAL 4054 HA 0.03 0.32 1.36 -0.75 4.13 5.08 1hknD1 VAL 4054 HB 0.13 0.07 0.04 -0.04 2.12 2.31 1hknD1 VAL 4054 HG13 0.11 -0.02 -0.30 -0.04 0.97 0.72 1hknD1 VAL 4054 HG23 0.27 -0.00 -0.19 -0.04 0.95 0.99 1hknD1 TYR 4055 H 0.20 0.55 0.46 -0.55 8.29 8.95 1hknD1 TYR 4055 HA 0.21 0.31 0.90 -0.75 4.56 5.22 1hknD1 TYR 4055 HB2 0.16 -0.06 0.17 -0.04 3.06 3.29 1hknD1 TYR 4055 HB3 0.31 0.04 -0.01 -0.04 2.98 3.29 1hknD1 TYR 4055 HD2 0.15 0.10 -0.02 -0.04 7.15 7.34 1hknD1 TYR 4055 HE2 -0.03 -0.03 -0.12 -0.04 6.85 6.63 1hknD1 ILE 4056 H 0.27 0.30 0.18 -0.55 8.25 8.45 1hknD1 ILE 4056 HA -0.02 0.21 0.86 -0.75 4.18 4.48 1hknD1 ILE 4056 HB -0.12 -0.05 0.14 -0.04 1.89 1.82 1hknD1 ILE 4056 HG12 -0.19 0.06 -0.19 -0.04 1.49 1.12 1hknD1 ILE 4056 HG13 -0.05 -0.04 -0.40 -0.04 1.21 0.67 1hknD1 ILE 4056 HG23 -0.20 0.00 -0.20 -0.04 0.93 0.49 1hknD1 ILE 4056 HD13 -0.78 -0.00 -0.16 -0.04 0.88 -0.11 1hknD1 LYS 4057 H -0.09 0.68 0.21 -0.55 8.42 8.66 1hknD1 LYS 4057 HA -0.27 0.29 1.15 -0.75 4.32 4.73 1hknD1 LYS 4057 HB2 -0.67 -0.09 -0.15 -0.04 1.87 0.92 1hknD1 LYS 4057 HB3 -0.27 0.01 -0.01 -0.04 1.79 1.48 1hknD1 LYS 4057 HG2 -0.34 0.03 -0.23 -0.04 1.46 0.88 1hknD1 LYS 4057 HG3 -1.12 0.06 -0.36 -0.04 1.46 0.00 1hknD1 LYS 4057 HD2 -0.26 0.04 -0.04 -0.04 1.69 1.40 1hknD1 LYS 4057 HD3 -0.35 -0.07 -0.10 -0.04 1.68 1.12 1hknD1 LYS 4057 HE2 -0.15 -0.08 -0.26 -0.04 2.99 2.46 1hknD1 LYS 4057 HE3 -0.14 0.34 -0.27 -0.04 2.99 2.88 1hknD1 SER 4058 H -0.15 0.72 0.22 -0.55 8.46 8.70 1hknD1 SER 4058 HA -0.06 0.28 0.64 -0.75 4.49 4.59 1hknD1 SER 4058 HB2 -0.02 0.14 0.12 -0.04 3.95 4.16 1hknD1 SER 4058 HB3 -0.04 -0.16 0.22 -0.04 3.93 3.91 1hknD1 THR 4059 H -0.05 0.74 0.30 -0.55 8.28 8.72 1hknD1 THR 4059 HA -0.06 0.13 0.56 -0.75 4.39 4.27 1hknD1 THR 4059 HB -0.04 -0.01 0.09 -0.04 4.32 4.32 1hknD1 THR 4059 HG23 -0.05 0.01 -0.20 -0.04 1.22 0.94 1hknD1 GLU 4060 H -0.04 -0.07 -0.25 -0.55 8.60 7.69 1hknD1 GLU 4060 HA -0.05 0.23 0.85 -0.75 4.29 4.57 1hknD1 GLU 4060 HB2 -0.13 0.17 0.07 -0.04 2.09 2.16 1hknD1 GLU 4060 HB3 -0.05 -0.07 0.08 -0.04 1.99 1.91 1hknD1 GLU 4060 HG2 -0.43 -0.10 -0.15 -0.04 2.34 1.62 1hknD1 GLU 4060 HG3 -0.02 -0.00 -0.24 -0.04 2.34 2.04 1hknD1 THR 4061 H 0.00 -0.07 -0.00 -0.55 8.28 7.67 1hknD1 THR 4061 HA 0.02 0.31 1.01 -0.75 4.39 4.98 1hknD1 THR 4061 HB 0.04 0.05 0.09 -0.04 4.32 4.46 1hknD1 THR 4061 HG23 0.13 -0.01 -0.12 -0.04 1.22 1.19 1hknD1 GLY 4062 H -0.04 0.22 -0.03 -0.55 8.43 8.03 1hknD1 GLY 4062 HA2 -0.10 0.14 0.32 -0.51 4.01 3.86 1hknD1 GLY 4062 HA3 -0.02 0.09 0.47 -0.51 4.01 4.04 1hknD1 GLN 4063 H -0.02 -0.12 -0.37 -0.55 8.47 7.41 1hknD1 GLN 4063 HA 0.09 0.23 0.46 -0.75 4.36 4.39 1hknD1 GLN 4063 HB2 0.01 -0.10 -0.10 -0.04 2.15 1.91 1hknD1 GLN 4063 HB3 0.05 -0.01 -0.24 -0.04 2.02 1.77 1hknD1 GLN 4063 HG2 0.06 0.02 -0.26 -0.04 2.40 2.17 1hknD1 GLN 4063 HG3 0.03 -0.02 -0.17 -0.04 2.39 2.20 1hknD1 GLN 4063 HE21 0.01 0.13 -0.21 -0.04 6.97 6.86 1hknD1 GLN 4063 HE22 0.04 -0.09 -0.15 -0.04 7.69 7.45 1hknD1 TYR 4064 H 0.25 0.86 0.32 -0.55 8.29 9.16 1hknD1 TYR 4064 HA -0.00 0.20 0.92 -0.75 4.56 4.92 1hknD1 TYR 4064 HB2 -0.02 -0.06 0.03 -0.04 3.06 2.97 1hknD1 TYR 4064 HB3 0.05 0.09 0.07 -0.04 2.98 3.15 1hknD1 TYR 4064 HD2 -0.05 0.04 -0.08 -0.04 7.15 7.02 1hknD1 TYR 4064 HE2 -0.26 0.03 -0.03 -0.04 6.85 6.54 1hknD1 LEU 4065 H 0.06 0.70 0.40 -0.55 8.37 8.99 1hknD1 LEU 4065 HA -0.04 0.06 0.54 -0.75 4.35 4.15 1hknD1 LEU 4065 HB2 -0.11 -0.00 0.07 -0.04 1.64 1.55 1hknD1 LEU 4065 HB3 -0.03 -0.04 0.16 -0.04 1.64 1.70 1hknD1 LEU 4065 HG -0.12 0.03 -0.16 -0.04 1.64 1.35 1hknD1 LEU 4065 HD13 -0.12 -0.00 -0.03 -0.04 0.93 0.73 1hknD1 LEU 4065 HD23 -0.60 -0.01 -0.11 -0.04 0.89 0.12 1hknD1 ALA 4066 H -0.11 0.36 0.41 -0.55 8.40 8.51 1hknD1 ALA 4066 HA 0.16 0.24 0.63 -0.75 4.34 4.62 1hknD1 ALA 4066 HB3 -0.60 -0.02 -0.22 -0.04 1.41 0.52 1hknD1 MET 4067 H 0.07 0.50 0.22 -0.55 8.47 8.71 1hknD1 MET 4067 HA 0.20 0.27 0.82 -0.75 4.52 5.06 1hknD1 MET 4067 HB2 0.32 0.01 -0.18 -0.04 2.15 2.26 1hknD1 MET 4067 HB3 0.16 -0.04 0.07 -0.04 2.03 2.18 1hknD1 MET 4067 HG2 0.07 0.12 -0.25 -0.04 2.63 2.53 1hknD1 MET 4067 HG3 0.07 -0.00 -0.49 -0.04 2.56 2.10 1hknD1 MET 4067 HE3 0.18 0.04 -0.22 -0.04 2.10 2.06 1hknD1 ASP 4068 H 0.26 0.58 0.18 -0.55 8.40 8.87 1hknD1 ASP 4068 HA 0.25 0.16 0.61 -0.75 4.63 4.90 1hknD1 ASP 4068 HB2 0.04 -0.07 0.18 -0.04 2.71 2.82 1hknD1 ASP 4068 HB3 0.01 0.12 0.06 -0.04 2.70 2.84 1hknD1 THR 4069 H 0.14 0.17 0.16 -0.55 8.28 8.20 1hknD1 THR 4069 HA 0.39 0.14 0.34 -0.75 4.39 4.50 1hknD1 THR 4069 HB 0.20 0.06 0.09 -0.04 4.32 4.64 1hknD1 THR 4069 HG23 0.16 0.01 0.09 -0.04 1.22 1.43 1hknD1 ASP 4070 H 0.08 -0.00 -0.34 -0.55 8.40 7.59 1hknD1 ASP 4070 HA 0.12 0.22 0.67 -0.75 4.63 4.89 1hknD1 ASP 4070 HB2 -0.02 -0.07 0.00 -0.04 2.71 2.58 1hknD1 ASP 4070 HB3 -0.03 0.05 0.11 -0.04 2.70 2.80 1hknD1 GLY 4071 H -0.01 0.61 -0.32 -0.55 8.43 8.17 1hknD1 GLY 4071 HA2 -0.35 0.11 0.24 -0.51 4.01 3.49 1hknD1 GLY 4071 HA3 -1.15 0.08 0.57 -0.51 4.01 3.01 1hknD1 LEU 4072 H -0.05 -0.05 -0.15 -0.55 8.37 7.58 1hknD1 LEU 4072 HA -0.05 0.14 0.73 -0.75 4.35 4.42 1hknD1 LEU 4072 HB2 -0.04 -0.04 -0.03 -0.04 1.64 1.49 1hknD1 LEU 4072 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.60 1hknD1 LEU 4072 HG -0.01 -0.02 -0.01 -0.04 1.64 1.57 1hknD1 LEU 4072 HD13 0.03 -0.02 0.07 -0.04 0.93 0.96 1hknD1 LEU 4072 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.79 1hknD1 LEU 4073 H 0.03 0.11 0.19 -0.55 8.37 8.15 1hknD1 LEU 4073 HA 0.11 0.30 0.80 -0.75 4.35 4.81 1hknD1 LEU 4073 HB2 0.02 -0.06 0.18 -0.04 1.64 1.74 1hknD1 LEU 4073 HB3 0.01 0.03 0.09 -0.04 1.64 1.73 1hknD1 LEU 4073 HG 0.03 0.02 0.09 -0.04 1.64 1.73 1hknD1 LEU 4073 HD13 -0.02 -0.05 0.05 -0.04 0.93 0.88 1hknD1 LEU 4073 HD23 0.05 0.00 -0.06 -0.04 0.89 0.84 1hknD1 TYR 4074 H -0.04 0.70 0.43 -0.55 8.29 8.82 1hknD1 TYR 4074 HA 0.02 0.21 0.63 -0.75 4.56 4.66 1hknD1 TYR 4074 HB2 0.03 0.06 0.13 -0.04 3.06 3.24 1hknD1 TYR 4074 HB3 0.03 0.00 -0.27 -0.04 2.98 2.70 1hknD1 TYR 4074 HD2 0.05 0.18 -0.32 -0.04 7.15 7.02 1hknD1 TYR 4074 HE2 0.06 -0.05 -0.30 -0.04 6.85 6.51 1hknD1 GLY 4075 H 0.17 0.53 0.28 -0.55 8.43 8.85 1hknD1 GLY 4075 HA2 -0.03 0.25 0.74 -0.51 4.01 4.45 1hknD1 GLY 4075 HA3 0.05 -0.03 0.20 -0.51 4.01 3.72 1hknD1 SER 4076 H 0.01 0.93 0.27 -0.55 8.46 9.12 1hknD1 SER 4076 HA 0.22 0.12 0.90 -0.75 4.49 4.98 1hknD1 SER 4076 HB2 -0.01 -0.03 -0.11 -0.04 3.95 3.76 1hknD1 SER 4076 HB3 0.04 0.06 0.04 -0.04 3.93 4.03 1hknD1 GLN 4077 H 0.11 0.15 0.13 -0.55 8.47 8.32 1hknD1 GLN 4077 HA 0.11 0.12 0.46 -0.75 4.36 4.30 1hknD1 GLN 4077 HB2 0.06 -0.05 0.09 -0.04 2.15 2.22 1hknD1 GLN 4077 HB3 0.06 0.04 0.05 -0.04 2.02 2.13 1hknD1 GLN 4077 HG2 0.06 0.06 -0.02 -0.04 2.40 2.46 1hknD1 GLN 4077 HG3 0.07 -0.01 -0.03 -0.04 2.39 2.38 1hknD1 GLN 4077 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 1hknD1 GLN 4077 HE22 0.04 0.05 0.00 -0.04 7.69 7.74 1hknD1 THR 4078 H 0.06 0.05 -0.19 -0.55 8.28 7.64 1hknD1 THR 4078 HA -0.05 0.30 0.88 -0.75 4.39 4.76 1hknD1 THR 4078 HB -0.06 0.08 -0.04 -0.04 4.32 4.27 1hknD1 THR 4078 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.01 1hknD1 PRO 4079 HA -0.43 0.02 0.52 -0.51 4.44 4.03 1hknD1 PRO 4079 HB2 -0.60 0.01 -0.02 -0.04 2.28 1.62 1hknD1 PRO 4079 HB3 -1.65 0.06 0.07 -0.04 2.02 0.46 1hknD1 PRO 4079 HG2 -0.28 -0.01 0.14 -0.04 2.03 1.84 1hknD1 PRO 4079 HG3 -0.46 0.06 0.07 -0.04 2.03 1.66 1hknD1 PRO 4079 HD2 -0.21 0.08 0.21 -0.04 3.68 3.72 1hknD1 PRO 4079 HD3 -0.55 0.23 0.15 -0.04 3.65 3.43 1hknD1 ASN 4080 H -0.04 0.18 0.27 -0.55 8.53 8.39 1hknD1 ASN 4080 HA -0.01 0.23 0.75 -0.75 4.76 4.98 1hknD1 ASN 4080 HB2 0.03 -0.11 0.16 -0.04 2.88 2.92 1hknD1 ASN 4080 HB3 0.01 0.15 -0.09 -0.04 2.79 2.82 1hknD1 ASN 4080 HD21 0.17 0.02 -0.04 -0.04 7.03 7.14 1hknD1 ASN 4080 HD22 0.08 0.04 -0.05 -0.04 7.74 7.76 1hknD1 GLU 4081 H 0.01 0.22 0.16 -0.55 8.60 8.45 1hknD1 GLU 4081 HA -0.02 0.11 0.40 -0.75 4.29 4.03 1hknD1 GLU 4081 HB2 -0.04 0.03 0.13 -0.04 2.09 2.17 1hknD1 GLU 4081 HB3 -0.02 0.05 0.15 -0.04 1.99 2.13 1hknD1 GLU 4081 HG2 0.01 -0.07 0.11 -0.04 2.34 2.35 1hknD1 GLU 4081 HG3 0.00 0.03 -0.14 -0.04 2.34 2.19 1hknD1 GLU 4082 H 0.04 0.03 -0.45 -0.55 8.60 7.67 1hknD1 GLU 4082 HA 0.01 0.12 0.64 -0.75 4.29 4.30 1hknD1 GLU 4082 HB2 0.13 0.01 -0.02 -0.04 2.09 2.16 1hknD1 GLU 4082 HB3 0.15 0.11 0.11 -0.04 1.99 2.32 1hknD1 GLU 4082 HG2 0.15 0.03 -0.01 -0.04 2.34 2.47 1hknD1 GLU 4082 HG3 0.11 -0.08 0.01 -0.04 2.34 2.34 1hknD1 CYS 4083 H 0.01 0.56 -0.18 -0.55 8.50 8.34 1hknD1 CYS 4083 HA 0.05 0.29 0.91 -0.75 4.58 5.07 1hknD1 CYS 4083 HB2 0.24 0.02 0.15 -0.04 2.97 3.34 1hknD1 CYS 4083 HB3 0.34 0.03 0.20 -0.04 2.97 3.49 1hknD1 LEU 4084 H -0.20 0.14 -0.19 -0.55 8.37 7.57 1hknD1 LEU 4084 HA -0.28 0.28 0.83 -0.75 4.35 4.43 1hknD1 LEU 4084 HB2 -0.19 0.00 0.15 -0.04 1.64 1.56 1hknD1 LEU 4084 HB3 -0.22 -0.01 -0.01 -0.04 1.64 1.37 1hknD1 LEU 4084 HG -0.20 -0.01 -0.10 -0.04 1.64 1.29 1hknD1 LEU 4084 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.72 1hknD1 LEU 4084 HD23 -0.85 0.03 -0.11 -0.04 0.89 -0.08 1hknD1 PHE 4085 H 0.04 0.54 0.37 -0.55 8.34 8.74 1hknD1 PHE 4085 HA 0.03 0.16 1.00 -0.75 4.62 5.05 1hknD1 PHE 4085 HB2 0.11 0.03 -0.04 -0.04 3.15 3.20 1hknD1 PHE 4085 HB3 0.19 -0.03 -0.18 -0.04 3.06 3.00 1hknD1 PHE 4085 HD2 0.06 0.05 -0.46 -0.04 7.28 6.89 1hknD1 PHE 4085 HE2 0.04 0.10 -0.31 -0.04 7.38 7.17 1hknD1 PHE 4085 HZ -0.01 -0.10 -0.35 -0.04 7.32 6.82 1hknD1 LEU 4086 H 0.15 0.72 0.29 -0.55 8.37 8.98 1hknD1 LEU 4086 HA 0.04 0.24 0.85 -0.75 4.35 4.72 1hknD1 LEU 4086 HB2 0.01 -0.10 0.16 -0.04 1.64 1.67 1hknD1 LEU 4086 HB3 -0.00 0.07 0.02 -0.04 1.64 1.68 1hknD1 LEU 4086 HG -0.01 0.04 -0.09 -0.04 1.64 1.53 1hknD1 LEU 4086 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.79 1hknD1 LEU 4086 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.67 1hknD1 GLU 4087 H 0.04 0.82 0.39 -0.55 8.60 9.31 1hknD1 GLU 4087 HA -0.28 0.24 0.92 -0.75 4.29 4.42 1hknD1 GLU 4087 HB2 0.16 -0.04 -0.04 -0.04 2.09 2.14 1hknD1 GLU 4087 HB3 0.03 -0.03 0.10 -0.04 1.99 2.05 1hknD1 GLU 4087 HG2 -0.10 -0.04 -0.34 -0.04 2.34 1.82 1hknD1 GLU 4087 HG3 -0.45 0.03 -0.07 -0.04 2.34 1.81 1hknD1 ARG 4088 H -0.20 0.57 0.36 -0.55 8.46 8.64 1hknD1 ARG 4088 HA -0.02 0.15 0.98 -0.75 4.34 4.69 1hknD1 ARG 4088 HB2 0.06 -0.04 0.08 -0.04 1.90 1.96 1hknD1 ARG 4088 HB3 0.04 0.06 -0.04 -0.04 1.80 1.82 1hknD1 ARG 4088 HG2 0.01 -0.03 -0.08 -0.04 1.67 1.53 1hknD1 ARG 4088 HG3 -0.01 0.05 -0.05 -0.04 1.67 1.62 1hknD1 ARG 4088 HD2 -0.02 -0.14 -1.14 -0.04 3.22 1.88 1hknD1 ARG 4088 HD3 0.02 0.02 -0.22 -0.04 3.22 3.00 1hknD1 LEU 4089 H -0.01 0.13 0.15 -0.55 8.37 8.10 1hknD1 LEU 4089 HA 0.01 0.12 0.62 -0.75 4.35 4.35 1hknD1 LEU 4089 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.65 1hknD1 LEU 4089 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 1hknD1 LEU 4089 HG -0.01 0.03 -0.03 -0.04 1.64 1.58 1hknD1 LEU 4089 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1hknD1 LEU 4089 HD23 -0.03 -0.04 -0.03 -0.04 0.89 0.75 1hknD1 GLU 4090 H 0.07 0.79 0.30 -0.55 8.60 9.22 1hknD1 GLU 4090 HA 0.10 0.19 0.90 -0.75 4.29 4.73 1hknD1 GLU 4090 HB2 0.12 0.11 -0.01 -0.04 2.09 2.27 1hknD1 GLU 4090 HB3 0.07 -0.19 0.10 -0.04 1.99 1.92 1hknD1 GLU 4090 HG2 0.11 0.09 -0.25 -0.04 2.34 2.25 1hknD1 GLU 4090 HG3 0.06 -0.04 -0.17 -0.04 2.34 2.15 1hknD1 GLU 4091 H 0.07 0.14 0.13 -0.55 8.60 8.40 1hknD1 GLU 4091 HA 0.06 0.11 0.36 -0.75 4.29 4.06 1hknD1 GLU 4091 HB2 0.06 0.01 0.14 -0.04 2.09 2.26 1hknD1 GLU 4091 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 1hknD1 GLU 4091 HG2 0.06 0.02 0.00 -0.04 2.34 2.38 1hknD1 GLU 4091 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 1hknD1 ASN 4092 H 0.10 0.03 -0.32 -0.55 8.53 7.79 1hknD1 ASN 4092 HA 0.19 0.26 0.83 -0.75 4.76 5.28 1hknD1 ASN 4092 HB2 0.11 0.06 0.18 -0.04 2.88 3.19 1hknD1 ASN 4092 HB3 0.03 0.02 0.01 -0.04 2.79 2.81 1hknD1 ASN 4092 HD21 -0.26 0.01 -0.03 -0.04 7.03 6.71 1hknD1 ASN 4092 HD22 -0.23 0.04 0.00 -0.04 7.74 7.52 1hknD1 HIS 4093 H 0.17 0.39 -0.34 -0.55 8.41 8.09 1hknD1 HIS 4093 HA 0.07 0.04 0.32 -0.75 4.63 4.30 1hknD1 HIS 4093 HB2 0.11 0.23 -0.15 -0.04 3.26 3.41 1hknD1 HIS 4093 HB3 0.01 0.00 0.14 -0.04 3.20 3.31 1hknD1 HIS 4093 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 1hknD1 HIS 4093 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.72 1hknD1 TYR 4094 H 0.39 -0.14 -0.94 -0.55 8.29 7.06 1hknD1 TYR 4094 HA 0.12 0.20 0.57 -0.75 4.56 4.69 1hknD1 TYR 4094 HB2 0.04 -0.15 -0.07 -0.04 3.06 2.84 1hknD1 TYR 4094 HB3 0.05 0.00 -0.11 -0.04 2.98 2.89 1hknD1 TYR 4094 HD2 0.05 0.20 -0.25 -0.04 7.15 7.11 1hknD1 TYR 4094 HE2 0.09 0.02 -0.05 -0.04 6.85 6.87 1hknD1 ASN 4095 H 0.23 0.83 0.37 -0.55 8.53 9.42 1hknD1 ASN 4095 HA 0.05 0.18 1.14 -0.75 4.76 5.37 1hknD1 ASN 4095 HB2 0.17 0.04 0.09 -0.04 2.88 3.14 1hknD1 ASN 4095 HB3 -0.32 -0.01 0.08 -0.04 2.79 2.50 1hknD1 ASN 4095 HD21 0.07 0.00 -0.04 -0.04 7.03 7.02 1hknD1 ASN 4095 HD22 0.20 -0.02 -0.05 -0.04 7.74 7.83 1hknD1 THR 4096 H -0.11 0.56 0.41 -0.55 8.28 8.59 1hknD1 THR 4096 HA 0.28 0.43 0.99 -0.75 4.39 5.34 1hknD1 THR 4096 HB 0.44 -0.02 0.04 -0.04 4.32 4.74 1hknD1 THR 4096 HG23 0.13 0.00 -0.22 -0.04 1.22 1.09 1hknD1 TYR 4097 H 0.46 0.28 0.19 -0.55 8.29 8.67 1hknD1 TYR 4097 HA 0.15 0.41 1.04 -0.75 4.56 5.41 1hknD1 TYR 4097 HB2 -0.12 -0.05 0.08 -0.04 3.06 2.93 1hknD1 TYR 4097 HB3 -0.07 0.00 -0.12 -0.04 2.98 2.74 1hknD1 TYR 4097 HD2 0.03 0.01 -0.25 -0.04 7.15 6.91 1hknD1 TYR 4097 HE2 0.06 0.02 -0.18 -0.04 6.85 6.71 1hknD1 ILE 4098 H 0.16 0.55 0.24 -0.55 8.25 8.65 1hknD1 ILE 4098 HA 0.03 0.26 0.92 -0.75 4.18 4.63 1hknD1 ILE 4098 HB -0.06 -0.04 0.07 -0.04 1.89 1.81 1hknD1 ILE 4098 HG12 -1.37 0.05 -0.29 -0.04 1.49 -0.17 1hknD1 ILE 4098 HG13 -0.20 -0.05 -0.22 -0.04 1.21 0.69 1hknD1 ILE 4098 HG23 -0.15 0.05 -0.22 -0.04 0.93 0.57 1hknD1 ILE 4098 HD13 -0.31 0.00 -0.08 -0.04 0.88 0.45 1hknD1 SER 4099 H 0.21 0.74 0.20 -0.55 8.46 9.07 1hknD1 SER 4099 HA -0.19 0.15 0.49 -0.75 4.49 4.19 1hknD1 SER 4099 HB2 0.26 0.07 0.03 -0.04 3.95 4.27 1hknD1 SER 4099 HB3 0.26 0.05 0.08 -0.04 3.93 4.28 1hknD1 LYS 4100 H -0.26 0.69 0.34 -0.55 8.42 8.63 1hknD1 LYS 4100 HA -0.08 0.05 0.37 -0.75 4.32 3.91 1hknD1 LYS 4100 HB2 -0.13 -0.01 -0.15 -0.04 1.87 1.54 1hknD1 LYS 4100 HB3 -0.16 0.05 0.13 -0.04 1.79 1.77 1hknD1 LYS 4100 HG2 -0.10 -0.01 -0.22 -0.04 1.46 1.10 1hknD1 LYS 4100 HG3 -0.08 -0.01 -0.02 -0.04 1.46 1.31 1hknD1 LYS 4100 HD2 -0.10 -0.01 -0.08 -0.04 1.69 1.45 1hknD1 LYS 4100 HD3 -0.11 0.00 -0.03 -0.04 1.68 1.50 1hknD1 LYS 4100 HE2 -0.07 -0.01 -0.05 -0.04 2.99 2.82 1hknD1 LYS 4100 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 1hknD1 LYS 4101 H -0.09 0.25 0.01 -0.55 8.42 8.03 1hknD1 LYS 4101 HA -0.15 0.05 0.35 -0.75 4.32 3.82 1hknD1 LYS 4101 HB2 -0.05 0.13 0.05 -0.04 1.87 1.95 1hknD1 LYS 4101 HB3 0.15 0.03 -0.00 -0.04 1.79 1.93 1hknD1 LYS 4101 HG2 -0.64 0.02 -0.05 -0.04 1.46 0.75 1hknD1 LYS 4101 HG3 -0.18 -0.02 0.06 -0.04 1.46 1.28 1hknD1 LYS 4101 HD2 0.03 -0.09 -0.12 -0.04 1.69 1.47 1hknD1 LYS 4101 HD3 0.28 0.06 -0.07 -0.04 1.68 1.91 1hknD1 LYS 4101 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.97 1hknD1 LYS 4101 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.87 1hknD1 HIS 4102 H 0.07 0.21 -0.78 -0.55 8.41 7.37 1hknD1 HIS 4102 HA -0.26 0.17 0.82 -0.75 4.63 4.61 1hknD1 HIS 4102 HB2 -0.01 0.02 0.03 -0.04 3.26 3.26 1hknD1 HIS 4102 HB3 -0.81 -0.03 0.14 -0.04 3.20 2.45 1hknD1 HIS 4102 HD2 -0.55 0.03 -0.02 -0.04 6.97 6.39 1hknD1 HIS 4102 HE1 0.09 -0.02 -0.16 -0.04 7.75 7.62 1hknD1 ALA 4103 H -0.11 0.48 -0.10 -0.55 8.40 8.13 1hknD1 ALA 4103 HA -0.09 0.05 0.37 -0.75 4.34 3.92 1hknD1 ALA 4103 HB3 -0.09 0.00 0.08 -0.04 1.41 1.37 1hknD1 GLU 4104 H -0.15 0.12 -0.18 -0.55 8.60 7.85 1hknD1 GLU 4104 HA -0.10 0.09 0.37 -0.75 4.29 3.90 1hknD1 GLU 4104 HB2 -0.10 0.03 0.02 -0.04 2.09 2.00 1hknD1 GLU 4104 HB3 -0.11 -0.00 0.07 -0.04 1.99 1.91 1hknD1 GLU 4104 HG2 -0.21 0.03 -0.12 -0.04 2.34 2.00 1hknD1 GLU 4104 HG3 -0.14 0.02 -0.05 -0.04 2.34 2.13 1hknD1 LYS 4105 H -0.28 0.14 -0.38 -0.55 8.42 7.35 1hknD1 LYS 4105 HA -0.15 0.09 0.43 -0.75 4.32 3.93 1hknD1 LYS 4105 HB2 -1.16 0.05 -0.00 -0.04 1.87 0.72 1hknD1 LYS 4105 HB3 -0.65 0.02 0.06 -0.04 1.79 1.17 1hknD1 LYS 4105 HG2 -0.37 0.00 -0.02 -0.04 1.46 1.03 1hknD1 LYS 4105 HG3 -0.47 -0.11 0.01 -0.04 1.46 0.86 1hknD1 LYS 4105 HD2 -1.86 0.00 0.02 -0.04 1.69 -0.19 1hknD1 LYS 4105 HD3 -1.03 0.02 0.00 -0.04 1.68 0.63 1hknD1 LYS 4105 HE2 -0.35 0.02 0.02 -0.04 2.99 2.65 1hknD1 LYS 4105 HE3 -0.29 -0.01 0.01 -0.04 2.99 2.65 1hknD1 ASN 4106 H -0.13 0.31 -0.56 -0.55 8.53 7.60 1hknD1 ASN 4106 HA -0.21 0.03 0.24 -0.75 4.76 4.07 1hknD1 ASN 4106 HB2 0.10 0.29 0.02 -0.04 2.88 3.25 1hknD1 ASN 4106 HB3 0.11 -0.15 0.19 -0.04 2.79 2.90 1hknD1 ASN 4106 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 1hknD1 ASN 4106 HD22 0.02 0.04 -0.16 -0.04 7.74 7.60 1hknD1 TRP 4107 H 0.11 0.21 -0.15 -0.55 7.97 7.58 1hknD1 TRP 4107 HA 0.10 0.28 0.55 -0.75 4.62 4.79 1hknD1 TRP 4107 HB2 0.03 -0.04 0.10 -0.04 3.23 3.27 1hknD1 TRP 4107 HB3 0.04 -0.02 -0.02 -0.04 3.23 3.20 1hknD1 TRP 4107 HD1 0.07 0.25 -0.46 -0.04 7.22 7.04 1hknD1 TRP 4107 HE1 0.06 0.04 -0.07 -0.04 10.20 10.19 1hknD1 TRP 4107 HE3 -0.32 -0.04 -0.06 -0.04 7.59 7.12 1hknD1 TRP 4107 HZ2 0.04 0.00 -0.04 -0.04 7.44 7.41 1hknD1 TRP 4107 HZ3 -0.38 -0.01 -0.17 -0.04 7.13 6.53 1hknD1 TRP 4107 HH2 0.02 0.18 -0.01 -0.04 7.19 7.34 1hknD1 PHE 4108 H 0.49 0.24 0.18 -0.55 8.34 8.69 1hknD1 PHE 4108 HA 0.24 0.17 0.88 -0.75 4.62 5.15 1hknD1 PHE 4108 HB2 0.15 -0.08 -0.08 -0.04 3.15 3.10 1hknD1 PHE 4108 HB3 0.19 0.13 0.03 -0.04 3.06 3.37 1hknD1 PHE 4108 HD2 0.17 0.05 -0.13 -0.04 7.28 7.32 1hknD1 PHE 4108 HE2 0.12 -0.01 -0.07 -0.04 7.38 7.38 1hknD1 PHE 4108 HZ 0.11 -0.03 -0.05 -0.04 7.32 7.31 1hknD1 VAL 4109 H 0.34 0.65 0.35 -0.55 8.24 9.03 1hknD1 VAL 4109 HA 0.09 0.04 0.55 -0.75 4.13 4.05 1hknD1 VAL 4109 HB -0.01 -0.03 0.15 -0.04 2.12 2.19 1hknD1 VAL 4109 HG13 -0.34 -0.01 -0.19 -0.04 0.97 0.39 1hknD1 VAL 4109 HG23 -0.47 0.00 -0.10 -0.04 0.95 0.34 1hknD1 GLY 4110 H 0.12 0.22 0.20 -0.55 8.43 8.42 1hknD1 GLY 4110 HA2 0.36 0.29 0.59 -0.51 4.01 4.74 1hknD1 GLY 4110 HA3 0.14 -0.04 0.09 -0.51 4.01 3.70 1hknD1 LEU 4111 H 0.02 0.50 0.26 -0.55 8.37 8.60 1hknD1 LEU 4111 HA 0.00 0.16 1.00 -0.75 4.35 4.76 1hknD1 LEU 4111 HB2 -0.05 -0.09 -0.00 -0.04 1.64 1.46 1hknD1 LEU 4111 HB3 -0.09 0.07 -0.15 -0.04 1.64 1.43 1hknD1 LEU 4111 HG 0.32 -0.04 -0.29 -0.04 1.64 1.59 1hknD1 LEU 4111 HD13 0.07 0.00 -0.25 -0.04 0.93 0.71 1hknD1 LEU 4111 HD23 0.03 0.05 -0.30 -0.04 0.89 0.63 1hknD1 LYS 4112 H -0.07 0.80 0.04 -0.55 8.42 8.63 1hknD1 LYS 4112 HA -0.05 0.11 0.44 -0.75 4.32 4.06 1hknD1 LYS 4112 HB2 -0.07 -0.13 -0.04 -0.04 1.87 1.59 1hknD1 LYS 4112 HB3 -0.05 -0.10 0.11 -0.04 1.79 1.71 1hknD1 LYS 4112 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.32 1hknD1 LYS 4112 HG3 -0.04 0.20 -0.33 -0.04 1.46 1.24 1hknD1 LYS 4112 HD2 -0.04 -0.08 -0.04 -0.04 1.69 1.48 1hknD1 LYS 4112 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 1hknD1 LYS 4112 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.91 1hknD1 LYS 4112 HE3 -0.04 0.28 0.02 -0.04 2.99 3.22 1hknD1 LYS 4113 H -0.04 0.17 0.11 -0.55 8.42 8.11 1hknD1 LYS 4113 HA 0.00 0.11 0.22 -0.75 4.32 3.89 1hknD1 LYS 4113 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.85 1hknD1 LYS 4113 HB3 0.00 0.08 0.00 -0.04 1.79 1.84 1hknD1 LYS 4113 HG2 -0.04 -0.08 0.04 -0.04 1.46 1.34 1hknD1 LYS 4113 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 1hknD1 LYS 4113 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 1hknD1 LYS 4113 HD3 -0.05 -0.07 -0.27 -0.04 1.68 1.25 1hknD1 LYS 4113 HE2 -0.04 -0.04 0.04 -0.04 2.99 2.91 1hknD1 LYS 4113 HE3 -0.05 0.18 0.09 -0.04 2.99 3.16 1hknD1 ASN 4114 H -0.05 0.00 -0.26 -0.55 8.53 7.68 1hknD1 ASN 4114 HA 0.05 0.26 0.68 -0.75 4.76 4.99 1hknD1 ASN 4114 HB2 -0.01 0.05 0.16 -0.04 2.88 3.04 1hknD1 ASN 4114 HB3 -0.01 0.02 0.04 -0.04 2.79 2.81 1hknD1 ASN 4114 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.98 1hknD1 ASN 4114 HD22 -0.02 0.05 0.01 -0.04 7.74 7.74 1hknD1 GLY 4115 H -0.33 0.41 -0.61 -0.55 8.43 7.35 1hknD1 GLY 4115 HA2 -1.13 0.01 0.18 -0.51 4.01 2.56 1hknD1 GLY 4115 HA3 -0.57 0.21 0.57 -0.51 4.01 3.71 1hknD1 SER 4116 H -0.13 -0.02 -0.45 -0.55 8.46 7.31 1hknD1 SER 4116 HA -0.07 0.10 0.50 -0.75 4.49 4.27 1hknD1 SER 4116 HB2 -0.06 -0.11 0.01 -0.04 3.95 3.75 1hknD1 SER 4116 HB3 -0.04 0.11 0.09 -0.04 3.93 4.05 1hknD1 CYS 4117 H -0.03 0.13 0.26 -0.55 8.50 8.31 1hknD1 CYS 4117 HA -0.01 0.15 0.55 -0.75 4.58 4.52 1hknD1 CYS 4117 HB2 -0.00 0.21 0.19 -0.04 2.97 3.32 1hknD1 CYS 4117 HB3 -0.01 -0.07 0.23 -0.04 2.97 3.08 1hknD1 LYS 4118 H 0.01 0.79 0.31 -0.55 8.42 8.98 1hknD1 LYS 4118 HA -0.03 0.04 0.71 -0.75 4.32 4.29 1hknD1 LYS 4118 HB2 -0.01 -0.13 -0.48 -0.04 1.87 1.21 1hknD1 LYS 4118 HB3 0.02 0.03 -0.23 -0.04 1.79 1.57 1hknD1 LYS 4118 HG2 0.00 -0.05 -0.30 -0.04 1.46 1.07 1hknD1 LYS 4118 HG3 -0.02 0.16 -0.40 -0.04 1.46 1.16 1hknD1 LYS 4118 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.53 1hknD1 LYS 4118 HD3 -0.03 -0.10 -0.19 -0.04 1.68 1.31 1hknD1 LYS 4118 HE2 -0.02 0.08 -0.11 -0.04 2.99 2.90 1hknD1 LYS 4118 HE3 -0.02 -0.08 -0.04 -0.04 2.99 2.82 1hknD1 ARG 4119 H -0.07 0.11 0.05 -0.55 8.46 7.99 1hknD1 ARG 4119 HA -0.15 0.11 0.41 -0.75 4.34 3.95 1hknD1 ARG 4119 HB2 -0.12 -0.05 0.10 -0.04 1.90 1.79 1hknD1 ARG 4119 HB3 -0.23 0.08 -0.02 -0.04 1.80 1.59 1hknD1 ARG 4119 HG2 -0.12 0.03 -0.05 -0.04 1.67 1.48 1hknD1 ARG 4119 HG3 -0.08 -0.03 0.00 -0.04 1.67 1.52 1hknD1 ARG 4119 HD2 -0.06 -0.01 -0.00 -0.04 3.22 3.10 1hknD1 ARG 4119 HD3 -0.06 -0.01 0.03 -0.04 3.22 3.14 1hknD1 GLY 4120 H -0.36 0.71 0.40 -0.55 8.43 8.64 1hknD1 GLY 4120 HA2 -0.14 0.16 0.43 -0.51 4.01 3.96 1hknD1 GLY 4120 HA3 -0.71 -0.03 0.40 -0.51 4.01 3.16 1hknD1 PRO 4121 HA 0.08 0.16 0.47 -0.51 4.44 4.64 1hknD1 PRO 4121 HB2 0.05 0.01 0.06 -0.04 2.28 2.36 1hknD1 PRO 4121 HB3 0.14 0.00 0.07 -0.04 2.02 2.19 1hknD1 PRO 4121 HG2 -0.22 0.01 -0.14 -0.04 2.03 1.64 1hknD1 PRO 4121 HG3 -0.29 0.07 0.00 -0.04 2.03 1.77 1hknD1 PRO 4121 HD2 -0.64 -0.07 -0.23 -0.04 3.68 2.70 1hknD1 PRO 4121 HD3 -1.81 0.09 0.05 -0.04 3.65 1.93 1hknD1 ARG 4122 H -0.14 0.62 -0.60 -0.55 8.46 7.78 1hknD1 ARG 4122 HA 0.02 0.13 0.78 -0.75 4.34 4.51 1hknD1 ARG 4122 HB2 -0.05 0.15 -0.02 -0.04 1.90 1.94 1hknD1 ARG 4122 HB3 -0.02 -0.10 0.09 -0.04 1.80 1.73 1hknD1 ARG 4122 HG2 -0.08 -0.04 -0.18 -0.04 1.67 1.33 1hknD1 ARG 4122 HG3 -0.05 -0.10 -0.01 -0.04 1.67 1.47 1hknD1 ARG 4122 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 1hknD1 ARG 4122 HD3 -0.01 0.04 -0.14 -0.04 3.22 3.06 1hknD1 THR 4123 H 0.06 0.48 -0.10 -0.55 8.28 8.18 1hknD1 THR 4123 HA 0.08 0.03 0.69 -0.75 4.39 4.44 1hknD1 THR 4123 HB 0.19 -0.12 -0.01 -0.04 4.32 4.33 1hknD1 THR 4123 HG23 0.08 0.07 -0.19 -0.04 1.22 1.14 1hknD1 HIS 4124 H 0.05 0.14 0.13 -0.55 8.41 8.19 1hknD1 HIS 4124 HA 0.25 0.15 0.54 -0.75 4.63 4.82 1hknD1 HIS 4124 HB2 0.10 0.17 -0.20 -0.04 3.26 3.29 1hknD1 HIS 4124 HB3 0.03 -0.08 -0.07 -0.04 3.20 3.04 1hknD1 HIS 4124 HD2 0.12 0.05 0.04 -0.04 6.97 7.14 1hknD1 HIS 4124 HE1 0.12 -0.06 -0.01 -0.04 7.75 7.75 1hknD1 TYR 4125 H -0.26 0.18 0.13 -0.55 8.29 7.78 1hknD1 TYR 4125 HA -0.44 0.01 0.39 -0.75 4.56 3.77 1hknD1 TYR 4125 HB2 -0.02 0.05 0.14 -0.04 3.06 3.19 1hknD1 TYR 4125 HB3 -0.08 0.02 0.05 -0.04 2.98 2.93 1hknD1 TYR 4125 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.06 1hknD1 TYR 4125 HE2 0.03 0.02 -0.04 -0.04 6.85 6.82 1hknD1 GLY 4126 H -0.80 0.13 0.14 -0.55 8.43 7.36 1hknD1 GLY 4126 HA2 -0.34 -0.02 0.35 -0.51 4.01 3.49 1hknD1 GLY 4126 HA3 -0.09 0.19 0.71 -0.51 4.01 4.31 1hknD1 GLN 4127 H -0.17 0.44 -0.21 -0.55 8.47 7.99 1hknD1 GLN 4127 HA -0.11 0.12 0.55 -0.75 4.36 4.17 1hknD1 GLN 4127 HB2 -0.13 -0.05 0.08 -0.04 2.15 2.01 1hknD1 GLN 4127 HB3 -0.09 -0.19 0.14 -0.04 2.02 1.84 1hknD1 GLN 4127 HG2 -0.04 -0.00 0.02 -0.04 2.40 2.34 1hknD1 GLN 4127 HG3 0.00 0.37 0.06 -0.04 2.39 2.78 1hknD1 GLN 4127 HE21 0.03 0.47 0.13 -0.04 6.97 7.56 1hknD1 GLN 4127 HE22 0.01 -0.04 -0.00 -0.04 7.69 7.61 1hknD1 LYS 4128 H -0.13 0.19 0.21 -0.55 8.42 8.14 1hknD1 LYS 4128 HA -0.20 0.16 0.56 -0.75 4.32 4.08 1hknD1 LYS 4128 HB2 -0.13 -0.00 0.14 -0.04 1.87 1.83 1hknD1 LYS 4128 HB3 -0.17 -0.02 -0.14 -0.04 1.79 1.42 1hknD1 LYS 4128 HG2 -0.14 0.10 -0.03 -0.04 1.46 1.35 1hknD1 LYS 4128 HG3 -0.21 -0.01 -0.01 -0.04 1.46 1.20 1hknD1 LYS 4128 HD2 -0.16 0.02 -0.13 -0.04 1.69 1.38 1hknD1 LYS 4128 HD3 -0.12 -0.01 0.04 -0.04 1.68 1.55 1hknD1 LYS 4128 HE2 -0.16 -0.01 -0.02 -0.04 2.99 2.76 1hknD1 LYS 4128 HE3 -0.11 0.02 -0.00 -0.04 2.99 2.85 1hknD1 ALA 4129 H -0.13 0.05 -0.09 -0.55 8.40 7.68 1hknD1 ALA 4129 HA -0.17 0.10 0.45 -0.75 4.34 3.96 1hknD1 ALA 4129 HB3 -0.06 -0.00 0.01 -0.04 1.41 1.32 1hknD1 ILE 4130 H -0.16 0.13 -0.55 -0.55 8.25 7.13 1hknD1 ILE 4130 HA 0.16 0.37 0.93 -0.75 4.18 4.88 1hknD1 ILE 4130 HB 0.02 -0.02 0.13 -0.04 1.89 1.98 1hknD1 ILE 4130 HG12 -0.28 0.05 -0.06 -0.04 1.49 1.16 1hknD1 ILE 4130 HG13 -0.20 0.07 -0.34 -0.04 1.21 0.70 1hknD1 ILE 4130 HG23 -0.11 -0.01 -0.20 -0.04 0.93 0.57 1hknD1 ILE 4130 HD13 -0.92 -0.06 -0.12 -0.04 0.88 -0.26 1hknD1 LEU 4131 H -0.25 0.28 -0.26 -0.55 8.37 7.60 1hknD1 LEU 4131 HA 0.10 0.35 0.86 -0.75 4.35 4.91 1hknD1 LEU 4131 HB2 -0.22 -0.04 0.21 -0.04 1.64 1.55 1hknD1 LEU 4131 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.54 1hknD1 LEU 4131 HG -0.19 0.07 -0.02 -0.04 1.64 1.47 1hknD1 LEU 4131 HD13 -0.25 -0.03 -0.04 -0.04 0.93 0.57 1hknD1 LEU 4131 HD23 -0.07 0.00 -0.18 -0.04 0.89 0.60 1hknD1 PHE 4132 H 0.39 0.83 0.36 -0.55 8.34 9.37 1hknD1 PHE 4132 HA 0.17 0.38 0.94 -0.75 4.62 5.36 1hknD1 PHE 4132 HB2 0.35 0.00 -0.05 -0.04 3.15 3.41 1hknD1 PHE 4132 HB3 0.14 -0.06 -0.24 -0.04 3.06 2.86 1hknD1 PHE 4132 HD2 0.12 0.08 -0.41 -0.04 7.28 7.03 1hknD1 PHE 4132 HE2 0.02 0.14 -0.19 -0.04 7.38 7.31 1hknD1 PHE 4132 HZ -0.02 -0.11 -0.25 -0.04 7.32 6.91 1hknD1 LEU 4133 H 0.15 0.65 0.26 -0.55 8.37 8.89 1hknD1 LEU 4133 HA -0.17 0.21 0.93 -0.75 4.35 4.56 1hknD1 LEU 4133 HB2 -1.65 -0.04 0.02 -0.04 1.64 -0.07 1hknD1 LEU 4133 HB3 -0.13 -0.07 0.16 -0.04 1.64 1.56 1hknD1 LEU 4133 HG -0.12 0.09 -0.36 -0.04 1.64 1.20 1hknD1 LEU 4133 HD13 -0.29 0.01 -0.04 -0.04 0.93 0.58 1hknD1 LEU 4133 HD23 -0.24 -0.02 -0.06 -0.04 0.89 0.53 1hknD1 PRO 4134 HA 0.11 0.24 0.66 -0.51 4.44 4.94 1hknD1 PRO 4134 HB2 0.06 0.02 0.09 -0.04 2.28 2.41 1hknD1 PRO 4134 HB3 0.09 0.02 0.02 -0.04 2.02 2.10 1hknD1 PRO 4134 HG2 0.13 0.01 0.05 -0.04 2.03 2.18 1hknD1 PRO 4134 HG3 0.20 -0.02 -0.04 -0.04 2.03 2.14 1hknD1 PRO 4134 HD2 0.04 0.16 0.28 -0.04 3.68 4.12 1hknD1 PRO 4134 HD3 0.10 0.26 0.42 -0.04 3.65 4.38 1hknD1 LEU 4135 H 0.09 0.57 0.42 -0.55 8.37 8.90 1hknD1 LEU 4135 HA 0.03 0.24 1.00 -0.75 4.35 4.87 1hknD1 LEU 4135 HB2 0.10 -0.11 0.14 -0.04 1.64 1.73 1hknD1 LEU 4135 HB3 0.02 0.09 -0.06 -0.04 1.64 1.65 1hknD1 LEU 4135 HG 0.04 -0.05 -0.05 -0.04 1.64 1.55 1hknD1 LEU 4135 HD13 -0.02 0.05 -0.12 -0.04 0.93 0.79 1hknD1 LEU 4135 HD23 0.16 0.04 -0.11 -0.04 0.89 0.94 1hknD1 PRO 4136 HA 0.00 0.16 0.58 -0.51 4.44 4.67 1hknD1 PRO 4136 HB2 -0.00 0.03 0.07 -0.04 2.28 2.34 1hknD1 PRO 4136 HB3 0.00 0.07 0.04 -0.04 2.02 2.09 1hknD1 PRO 4136 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 1hknD1 PRO 4136 HG3 0.02 0.03 -0.03 -0.04 2.03 2.01 1hknD1 PRO 4136 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1hknD1 PRO 4136 HD3 0.02 0.22 0.16 -0.04 3.65 4.01 1hknD1 VAL 4137 H -0.02 0.53 0.35 -0.55 8.24 8.55 1hknD1 VAL 4137 HA -0.04 0.02 0.67 -0.75 4.13 4.03 1hknD1 VAL 4137 HB -0.05 -0.05 -0.04 -0.04 2.12 1.94 1hknD1 VAL 4137 HG13 -0.03 0.11 -0.05 -0.04 0.97 0.96 1hknD1 VAL 4137 HG23 -0.06 -0.02 -0.10 -0.04 0.95 0.73 1hknD1 SER 4138 H -0.04 -0.03 0.06 -0.55 8.46 7.90 1hknD1 SER 4138 HA -0.03 -0.13 0.19 -0.75 4.49 3.77 1hknD1 SER 4138 HB2 -0.03 -0.17 -0.11 -0.04 3.95 3.60 1hknD1 SER 4138 HB3 -0.02 0.16 -0.12 -0.04 3.93 3.91