============================================================================= 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 7 0.840 39.818 6.620 75.691 -99.200 -91.000 HIS 13 0.900 40.432 0.148 69.966 -99.200 -91.000 PHE 14 1.000 44.565 7.295 72.659 -99.200 -91.000 HIS 33 0.900 50.403 7.185 60.678 -99.200 -91.000 TYR 47 0.840 36.543 20.916 56.343 -99.200 -91.000 TYR 56 0.840 41.065 18.199 55.046 -99.200 -91.000 TYR 66 0.840 36.418 8.869 52.146 -99.200 -91.000 PHE 77 1.000 32.863 13.568 59.726 -99.200 -91.000 HIS 85 0.900 30.315 19.091 79.336 -99.200 -91.000 TYR 86 0.840 32.358 10.556 77.671 -99.200 -91.000 TYR 89 0.840 33.623 14.947 66.563 -99.200 -91.000 HIS 94 0.900 25.354 10.297 53.678 -99.200 -91.000 TRP 99 1.040 23.963 7.036 58.158 -99.200 -91.000 TRP6 99 1.020 24.620 6.570 55.936 -99.200 -91.000 PHE 100 1.000 25.456 10.070 66.211 -99.200 -91.000 HIS 116 0.900 22.062 2.619 68.720 -99.200 -91.000 TYR 117 0.840 20.351 10.235 68.374 -99.200 -91.000 PHE 124 1.000 35.027 8.836 68.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hknE1 LYS 5009 HA 0.00 -0.03 0.13 -0.75 4.32 3.66 1hknE1 LYS 5009 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 1hknE1 LYS 5009 HB3 -0.00 -0.04 -0.02 -0.04 1.79 1.68 1hknE1 LYS 5009 HG2 -0.01 0.01 -0.15 -0.04 1.46 1.27 1hknE1 LYS 5009 HG3 -0.01 -0.00 0.01 -0.04 1.46 1.42 1hknE1 LYS 5009 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1hknE1 LYS 5009 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1hknE1 LYS 5009 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 1hknE1 LYS 5009 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.93 1hknE1 LYS 5010 H 0.00 0.12 0.08 -0.55 8.42 8.07 1hknE1 LYS 5010 HA -0.01 -0.01 0.41 -0.75 4.32 3.96 1hknE1 LYS 5010 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 1hknE1 LYS 5010 HB3 -0.00 0.06 0.08 -0.04 1.79 1.88 1hknE1 LYS 5010 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 1hknE1 LYS 5010 HG3 -0.00 -0.01 0.11 -0.04 1.46 1.52 1hknE1 LYS 5010 HD2 0.00 0.00 0.04 -0.04 1.69 1.70 1hknE1 LYS 5010 HD3 -0.00 0.00 0.05 -0.04 1.68 1.69 1hknE1 LYS 5010 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.95 1hknE1 LYS 5010 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 1hknE1 PRO 5011 HA -0.02 0.23 0.53 -0.51 4.44 4.68 1hknE1 PRO 5011 HB2 -0.03 -0.06 0.00 -0.04 2.28 2.15 1hknE1 PRO 5011 HB3 -0.03 -0.04 -0.00 -0.04 2.02 1.90 1hknE1 PRO 5011 HG2 -0.03 -0.03 0.06 -0.04 2.03 1.99 1hknE1 PRO 5011 HG3 -0.03 0.11 0.04 -0.04 2.03 2.11 1hknE1 PRO 5011 HD2 -0.02 0.00 0.22 -0.04 3.68 3.84 1hknE1 PRO 5011 HD3 -0.02 0.11 0.23 -0.04 3.65 3.93 1hknE1 LYS 5012 H -0.01 0.73 0.44 -0.55 8.42 9.02 1hknE1 LYS 5012 HA 0.01 0.19 0.86 -0.75 4.32 4.63 1hknE1 LYS 5012 HB2 0.02 -0.05 -0.01 -0.04 1.87 1.79 1hknE1 LYS 5012 HB3 0.05 0.00 0.02 -0.04 1.79 1.82 1hknE1 LYS 5012 HG2 0.03 0.02 -0.07 -0.04 1.46 1.40 1hknE1 LYS 5012 HG3 0.02 0.11 -0.35 -0.04 1.46 1.19 1hknE1 LYS 5012 HD2 0.04 -0.08 -0.06 -0.04 1.69 1.55 1hknE1 LYS 5012 HD3 0.06 -0.02 -0.07 -0.04 1.68 1.60 1hknE1 LYS 5012 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 1hknE1 LYS 5012 HE3 0.03 0.07 -0.06 -0.04 2.99 2.99 1hknE1 LEU 5013 H 0.05 0.68 0.32 -0.55 8.37 8.88 1hknE1 LEU 5013 HA 0.05 0.29 0.97 -0.75 4.35 4.91 1hknE1 LEU 5013 HB2 0.13 -0.03 0.05 -0.04 1.64 1.75 1hknE1 LEU 5013 HB3 0.10 -0.05 0.01 -0.04 1.64 1.66 1hknE1 LEU 5013 HG -0.07 0.01 -0.31 -0.04 1.64 1.23 1hknE1 LEU 5013 HD13 -0.49 0.04 -0.00 -0.04 0.93 0.43 1hknE1 LEU 5013 HD23 -0.14 0.00 -0.23 -0.04 0.89 0.49 1hknE1 LEU 5014 H 0.18 0.27 0.17 -0.55 8.37 8.43 1hknE1 LEU 5014 HA 0.25 0.21 0.81 -0.75 4.35 4.87 1hknE1 LEU 5014 HB2 -0.01 -0.05 0.16 -0.04 1.64 1.70 1hknE1 LEU 5014 HB3 0.05 0.00 -0.08 -0.04 1.64 1.57 1hknE1 LEU 5014 HG -0.04 0.02 -0.27 -0.04 1.64 1.31 1hknE1 LEU 5014 HD13 -0.45 -0.01 -0.15 -0.04 0.93 0.29 1hknE1 LEU 5014 HD23 0.13 0.03 -0.18 -0.04 0.89 0.83 1hknE1 TYR 5015 H 0.42 0.77 0.18 -0.55 8.29 9.11 1hknE1 TYR 5015 HA 0.03 0.16 0.71 -0.75 4.56 4.70 1hknE1 TYR 5015 HB2 0.13 0.02 -0.05 -0.04 3.06 3.13 1hknE1 TYR 5015 HB3 0.13 0.10 0.16 -0.04 2.98 3.34 1hknE1 TYR 5015 HD2 -0.50 -0.03 -0.22 -0.04 7.15 6.35 1hknE1 TYR 5015 HE2 -0.18 0.03 -0.12 -0.04 6.85 6.54 1hknE1 CYS 5016 H -0.36 0.82 0.31 -0.55 8.50 8.72 1hknE1 CYS 5016 HA -0.61 0.40 0.93 -0.75 4.58 4.54 1hknE1 CYS 5016 HB2 -0.40 0.05 0.03 -0.04 2.97 2.61 1hknE1 CYS 5016 HB3 -0.27 -0.13 0.20 -0.04 2.97 2.73 1hknE1 SER 5017 H -0.42 0.54 0.27 -0.55 8.46 8.30 1hknE1 SER 5017 HA -0.34 0.12 0.52 -0.75 4.49 4.04 1hknE1 SER 5017 HB2 -0.34 0.08 0.12 -0.04 3.95 3.77 1hknE1 SER 5017 HB3 -0.23 -0.03 0.02 -0.04 3.93 3.65 1hknE1 ASN 5018 H -0.33 0.18 -0.26 -0.55 8.53 7.58 1hknE1 ASN 5018 HA -0.16 0.01 0.33 -0.75 4.76 4.18 1hknE1 ASN 5018 HB2 -0.23 0.01 -0.51 -0.04 2.88 2.11 1hknE1 ASN 5018 HB3 -0.18 0.13 -0.09 -0.04 2.79 2.61 1hknE1 ASN 5018 HD21 -0.10 -0.17 0.02 -0.04 7.03 6.74 1hknE1 ASN 5018 HD22 -0.12 0.57 0.05 -0.04 7.74 8.20 1hknE1 GLY 5019 H -0.14 -0.01 -0.18 -0.55 8.43 7.56 1hknE1 GLY 5019 HA2 -0.05 0.21 0.82 -0.51 4.01 4.48 1hknE1 GLY 5019 HA3 0.09 0.09 0.27 -0.51 4.01 3.96 1hknE1 GLY 5020 H -0.32 0.10 -0.04 -0.55 8.43 7.62 1hknE1 GLY 5020 HA2 -0.80 0.12 0.31 -0.51 4.01 3.13 1hknE1 GLY 5020 HA3 -0.21 0.07 0.51 -0.51 4.01 3.87 1hknE1 HIS 5021 H -0.23 0.04 0.04 -0.55 8.41 7.70 1hknE1 HIS 5021 HA -0.18 0.26 0.73 -0.75 4.63 4.69 1hknE1 HIS 5021 HB2 -0.10 -0.05 -0.09 -0.04 3.26 2.98 1hknE1 HIS 5021 HB3 -0.02 -0.09 -0.15 -0.04 3.20 2.90 1hknE1 HIS 5021 HD2 -0.14 -0.21 -0.33 -0.04 6.97 6.24 1hknE1 HIS 5021 HE1 -0.02 0.02 -0.24 -0.04 7.75 7.47 1hknE1 PHE 5022 H 0.16 0.81 0.31 -0.55 8.34 9.06 1hknE1 PHE 5022 HA 0.17 0.20 0.74 -0.75 4.62 4.97 1hknE1 PHE 5022 HB2 0.10 -0.02 0.11 -0.04 3.15 3.30 1hknE1 PHE 5022 HB3 0.10 0.05 0.02 -0.04 3.06 3.19 1hknE1 PHE 5022 HD2 0.14 -0.01 -0.26 -0.04 7.28 7.11 1hknE1 PHE 5022 HE2 0.09 0.02 -0.13 -0.04 7.38 7.32 1hknE1 PHE 5022 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 1hknE1 LEU 5023 H 0.25 0.64 0.35 -0.55 8.37 9.07 1hknE1 LEU 5023 HA 0.12 0.05 0.46 -0.75 4.35 4.23 1hknE1 LEU 5023 HB2 0.02 0.01 0.07 -0.04 1.64 1.70 1hknE1 LEU 5023 HB3 -0.02 -0.04 0.13 -0.04 1.64 1.66 1hknE1 LEU 5023 HG -0.06 0.02 -0.30 -0.04 1.64 1.25 1hknE1 LEU 5023 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.79 1hknE1 LEU 5023 HD23 -0.35 -0.02 -0.13 -0.04 0.89 0.35 1hknE1 ARG 5024 H 0.05 0.72 0.41 -0.55 8.46 9.09 1hknE1 ARG 5024 HA 0.06 0.29 0.95 -0.75 4.34 4.90 1hknE1 ARG 5024 HB2 0.11 0.05 -0.28 -0.04 1.90 1.74 1hknE1 ARG 5024 HB3 0.07 -0.06 -0.17 -0.04 1.80 1.60 1hknE1 ARG 5024 HG2 0.06 -0.07 -0.45 -0.04 1.67 1.17 1hknE1 ARG 5024 HG3 0.13 0.02 -0.38 -0.04 1.67 1.40 1hknE1 ARG 5024 HD2 0.12 -0.08 -0.17 -0.04 3.22 3.05 1hknE1 ARG 5024 HD3 0.11 0.01 -0.20 -0.04 3.22 3.10 1hknE1 ILE 5025 H 0.05 0.61 0.13 -0.55 8.25 8.49 1hknE1 ILE 5025 HA 0.00 0.19 0.93 -0.75 4.18 4.55 1hknE1 ILE 5025 HB 0.01 -0.03 0.11 -0.04 1.89 1.94 1hknE1 ILE 5025 HG12 -0.03 0.01 -0.24 -0.04 1.49 1.19 1hknE1 ILE 5025 HG13 -0.03 -0.00 -0.33 -0.04 1.21 0.80 1hknE1 ILE 5025 HG23 0.00 0.01 -0.26 -0.04 0.93 0.64 1hknE1 ILE 5025 HD13 -0.05 -0.01 -0.23 -0.04 0.88 0.55 1hknE1 LEU 5026 H -0.02 0.65 0.11 -0.55 8.37 8.56 1hknE1 LEU 5026 HA -0.30 0.11 0.52 -0.75 4.35 3.92 1hknE1 LEU 5026 HB2 -0.05 -0.03 0.12 -0.04 1.64 1.63 1hknE1 LEU 5026 HB3 -0.14 -0.05 0.07 -0.04 1.64 1.49 1hknE1 LEU 5026 HG -0.03 0.04 -0.13 -0.04 1.64 1.48 1hknE1 LEU 5026 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.78 1hknE1 LEU 5026 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.66 1hknE1 PRO 5027 HA -0.03 0.12 0.37 -0.51 4.44 4.39 1hknE1 PRO 5027 HB2 -0.06 0.00 0.03 -0.04 2.28 2.20 1hknE1 PRO 5027 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 1hknE1 PRO 5027 HG2 -0.14 0.05 0.07 -0.04 2.03 1.96 1hknE1 PRO 5027 HG3 -0.09 0.08 0.08 -0.04 2.03 2.06 1hknE1 PRO 5027 HD2 -0.31 0.07 0.18 -0.04 3.68 3.57 1hknE1 PRO 5027 HD3 -0.93 0.14 0.24 -0.04 3.65 3.06 1hknE1 ASP 5028 H -0.05 0.03 -0.38 -0.55 8.40 7.45 1hknE1 ASP 5028 HA -0.00 0.19 0.60 -0.75 4.63 4.67 1hknE1 ASP 5028 HB2 -0.00 0.04 0.13 -0.04 2.71 2.84 1hknE1 ASP 5028 HB3 -0.02 0.01 0.04 -0.04 2.70 2.69 1hknE1 GLY 5029 H 0.00 0.59 -0.34 -0.55 8.43 8.13 1hknE1 GLY 5029 HA2 0.07 0.03 0.31 -0.51 4.01 3.92 1hknE1 GLY 5029 HA3 0.09 0.21 0.72 -0.51 4.01 4.52 1hknE1 THR 5030 H 0.01 -0.04 -0.25 -0.55 8.28 7.44 1hknE1 THR 5030 HA 0.04 0.13 0.54 -0.75 4.39 4.34 1hknE1 THR 5030 HB -0.01 -0.12 0.05 -0.04 4.32 4.21 1hknE1 THR 5030 HG23 0.00 0.01 -0.20 -0.04 1.22 0.99 1hknE1 VAL 5031 H 0.03 0.25 0.23 -0.55 8.24 8.21 1hknE1 VAL 5031 HA 0.01 0.34 1.08 -0.75 4.13 4.81 1hknE1 VAL 5031 HB 0.03 0.01 -0.00 -0.04 2.12 2.11 1hknE1 VAL 5031 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1hknE1 VAL 5031 HG23 0.01 0.01 -0.30 -0.04 0.95 0.64 1hknE1 ASP 5032 H 0.01 0.62 0.31 -0.55 8.40 8.79 1hknE1 ASP 5032 HA -0.02 0.03 0.56 -0.75 4.63 4.44 1hknE1 ASP 5032 HB2 -0.03 0.12 0.26 -0.04 2.71 3.02 1hknE1 ASP 5032 HB3 -0.01 -0.01 -0.13 -0.04 2.70 2.51 1hknE1 GLY 5033 H -0.06 0.57 0.34 -0.55 8.43 8.73 1hknE1 GLY 5033 HA2 0.10 0.34 0.98 -0.51 4.01 4.92 1hknE1 GLY 5033 HA3 -0.02 -0.05 0.22 -0.51 4.01 3.65 1hknE1 THR 5034 H 0.23 0.60 0.27 -0.55 8.28 8.83 1hknE1 THR 5034 HA 0.24 0.16 0.79 -0.75 4.39 4.83 1hknE1 THR 5034 HB 0.13 0.05 -0.12 -0.04 4.32 4.35 1hknE1 THR 5034 HG23 0.20 0.05 -0.06 -0.04 1.22 1.36 1hknE1 ARG 5035 H 0.11 0.16 0.16 -0.55 8.46 8.33 1hknE1 ARG 5035 HA 0.01 0.27 0.76 -0.75 4.34 4.62 1hknE1 ARG 5035 HB2 -0.00 -0.07 0.08 -0.04 1.90 1.87 1hknE1 ARG 5035 HB3 -0.03 0.04 0.17 -0.04 1.80 1.94 1hknE1 ARG 5035 HG2 -0.45 0.36 -0.07 -0.04 1.67 1.47 1hknE1 ARG 5035 HG3 -0.38 -0.14 -0.10 -0.04 1.67 1.01 1hknE1 ARG 5035 HD2 -0.10 -0.08 0.00 -0.04 3.22 3.00 1hknE1 ARG 5035 HD3 -0.14 -0.01 0.03 -0.04 3.22 3.06 1hknE1 ASP 5036 H 0.17 -0.01 -0.18 -0.55 8.40 7.82 1hknE1 ASP 5036 HA 0.11 0.13 0.66 -0.75 4.63 4.78 1hknE1 ASP 5036 HB2 0.08 0.04 0.09 -0.04 2.71 2.88 1hknE1 ASP 5036 HB3 0.09 -0.02 0.15 -0.04 2.70 2.88 1hknE1 ARG 5037 H 0.10 0.22 0.20 -0.55 8.46 8.43 1hknE1 ARG 5037 HA -0.48 0.15 0.44 -0.75 4.34 3.69 1hknE1 ARG 5037 HB2 0.07 0.03 0.09 -0.04 1.90 2.05 1hknE1 ARG 5037 HB3 -0.04 -0.04 0.06 -0.04 1.80 1.73 1hknE1 ARG 5037 HG2 -0.22 0.07 0.05 -0.04 1.67 1.53 1hknE1 ARG 5037 HG3 -0.73 -0.02 0.09 -0.04 1.67 0.96 1hknE1 ARG 5037 HD2 0.07 -0.09 0.01 -0.04 3.22 3.17 1hknE1 ARG 5037 HD3 -0.03 -0.04 0.01 -0.04 3.22 3.11 1hknE1 SER 5038 H -0.02 -0.06 -0.26 -0.55 8.46 7.58 1hknE1 SER 5038 HA -0.07 0.24 0.54 -0.75 4.49 4.45 1hknE1 SER 5038 HB2 -0.03 0.01 0.03 -0.04 3.95 3.92 1hknE1 SER 5038 HB3 -0.02 0.03 0.02 -0.04 3.93 3.92 1hknE1 ASP 5039 H -0.02 0.14 -0.39 -0.55 8.40 7.59 1hknE1 ASP 5039 HA -0.01 -0.04 0.33 -0.75 4.63 4.16 1hknE1 ASP 5039 HB2 0.05 0.02 0.07 -0.04 2.71 2.82 1hknE1 ASP 5039 HB3 0.03 0.10 0.00 -0.04 2.70 2.79 1hknE1 GLN 5040 H -0.13 0.10 0.19 -0.55 8.47 8.07 1hknE1 GLN 5040 HA -0.14 0.23 0.53 -0.75 4.36 4.22 1hknE1 GLN 5040 HB2 -0.39 -0.06 0.11 -0.04 2.15 1.78 1hknE1 GLN 5040 HB3 -0.27 0.01 0.15 -0.04 2.02 1.87 1hknE1 GLN 5040 HG2 -0.10 0.03 0.09 -0.04 2.40 2.37 1hknE1 GLN 5040 HG3 -0.11 -0.02 0.06 -0.04 2.39 2.28 1hknE1 GLN 5040 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.83 1hknE1 GLN 5040 HE22 -0.07 0.21 -0.01 -0.04 7.69 7.78 1hknE1 HIS 5041 H -0.07 0.03 -0.40 -0.55 8.41 7.43 1hknE1 HIS 5041 HA -0.02 0.22 0.90 -0.75 4.63 4.98 1hknE1 HIS 5041 HB2 0.01 -0.03 -0.08 -0.04 3.26 3.12 1hknE1 HIS 5041 HB3 -0.00 0.17 -0.01 -0.04 3.20 3.31 1hknE1 HIS 5041 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.93 1hknE1 HIS 5041 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 1hknE1 ILE 5042 H -0.02 0.31 -0.31 -0.55 8.25 7.68 1hknE1 ILE 5042 HA 0.05 0.29 0.93 -0.75 4.18 4.69 1hknE1 ILE 5042 HB 0.07 -0.02 0.05 -0.04 1.89 1.96 1hknE1 ILE 5042 HG12 -0.06 0.17 -0.05 -0.04 1.49 1.50 1hknE1 ILE 5042 HG13 -0.11 0.02 -0.32 -0.04 1.21 0.76 1hknE1 ILE 5042 HG23 0.13 -0.03 -0.28 -0.04 0.93 0.71 1hknE1 ILE 5042 HD13 -0.33 0.06 -0.04 -0.04 0.88 0.52 1hknE1 GLN 5043 H -0.04 0.05 -0.24 -0.55 8.47 7.70 1hknE1 GLN 5043 HA -0.04 0.21 0.59 -0.75 4.36 4.36 1hknE1 GLN 5043 HB2 -0.06 -0.06 0.18 -0.04 2.15 2.16 1hknE1 GLN 5043 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 1hknE1 GLN 5043 HG2 -0.08 0.09 -0.09 -0.04 2.40 2.27 1hknE1 GLN 5043 HG3 -0.09 -0.05 -0.01 -0.04 2.39 2.20 1hknE1 GLN 5043 HE21 -0.07 -0.05 -0.03 -0.04 6.97 6.79 1hknE1 GLN 5043 HE22 -0.09 0.13 -0.07 -0.04 7.69 7.62 1hknE1 LEU 5044 H -0.02 0.89 0.46 -0.55 8.37 9.15 1hknE1 LEU 5044 HA -0.05 0.19 1.03 -0.75 4.35 4.77 1hknE1 LEU 5044 HB2 -0.04 0.03 -0.06 -0.04 1.64 1.52 1hknE1 LEU 5044 HB3 -0.07 -0.08 -0.10 -0.04 1.64 1.34 1hknE1 LEU 5044 HG -0.02 0.26 -0.28 -0.04 1.64 1.56 1hknE1 LEU 5044 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 1hknE1 LEU 5044 HD23 -0.05 -0.02 -0.41 -0.04 0.89 0.37 1hknE1 GLN 5045 H -0.06 0.55 0.30 -0.55 8.47 8.72 1hknE1 GLN 5045 HA -0.01 0.21 0.88 -0.75 4.36 4.68 1hknE1 GLN 5045 HB2 -0.03 0.05 -0.10 -0.04 2.15 2.02 1hknE1 GLN 5045 HB3 -0.05 -0.05 0.06 -0.04 2.02 1.94 1hknE1 GLN 5045 HG2 0.01 -0.01 -0.36 -0.04 2.40 2.00 1hknE1 GLN 5045 HG3 -0.00 0.13 -0.08 -0.04 2.39 2.40 1hknE1 GLN 5045 HE21 0.00 -0.05 -0.07 -0.04 6.97 6.81 1hknE1 GLN 5045 HE22 0.01 0.05 -0.10 -0.04 7.69 7.61 1hknE1 LEU 5046 H 0.02 0.25 0.09 -0.55 8.37 8.18 1hknE1 LEU 5046 HA 0.04 0.38 1.06 -0.75 4.35 5.08 1hknE1 LEU 5046 HB2 0.05 0.01 0.10 -0.04 1.64 1.76 1hknE1 LEU 5046 HB3 0.07 -0.02 -0.07 -0.04 1.64 1.58 1hknE1 LEU 5046 HG -0.06 0.03 -0.10 -0.04 1.64 1.47 1hknE1 LEU 5046 HD13 -0.04 -0.03 -0.33 -0.04 0.93 0.50 1hknE1 LEU 5046 HD23 0.11 -0.00 -0.13 -0.04 0.89 0.83 1hknE1 SER 5047 H 0.14 0.44 0.30 -0.55 8.46 8.80 1hknE1 SER 5047 HA 0.08 0.20 0.93 -0.75 4.49 4.95 1hknE1 SER 5047 HB2 0.14 0.03 -0.05 -0.04 3.95 4.02 1hknE1 SER 5047 HB3 0.10 0.06 -0.11 -0.04 3.93 3.93 1hknE1 ALA 5048 H 0.07 0.20 0.09 -0.55 8.40 8.22 1hknE1 ALA 5048 HA 0.04 0.28 1.01 -0.75 4.34 4.93 1hknE1 ALA 5048 HB3 0.04 -0.01 0.05 -0.04 1.41 1.46 1hknE1 GLU 5049 H -0.00 0.15 0.05 -0.55 8.60 8.25 1hknE1 GLU 5049 HA 0.08 0.05 0.40 -0.75 4.29 4.06 1hknE1 GLU 5049 HB2 0.06 0.02 0.06 -0.04 2.09 2.19 1hknE1 GLU 5049 HB3 -0.06 -0.20 0.18 -0.04 1.99 1.86 1hknE1 GLU 5049 HG2 0.03 -0.01 -0.08 -0.04 2.34 2.24 1hknE1 GLU 5049 HG3 0.10 0.02 -0.01 -0.04 2.34 2.41 1hknE1 SER 5050 H -0.03 0.01 0.06 -0.55 8.46 7.95 1hknE1 SER 5050 HA 0.00 0.12 0.56 -0.75 4.49 4.42 1hknE1 SER 5050 HB2 -0.03 -0.02 0.02 -0.04 3.95 3.88 1hknE1 SER 5050 HB3 -0.01 0.02 0.10 -0.04 3.93 3.99 1hknE1 VAL 5051 H 0.00 0.08 0.13 -0.55 8.24 7.91 1hknE1 VAL 5051 HA 0.01 0.10 0.40 -0.75 4.13 3.89 1hknE1 VAL 5051 HB 0.01 0.03 0.06 -0.04 2.12 2.18 1hknE1 VAL 5051 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 1hknE1 VAL 5051 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 1hknE1 GLY 5052 H 0.02 0.16 0.15 -0.55 8.43 8.22 1hknE1 GLY 5052 HA2 0.02 0.03 0.39 -0.51 4.01 3.94 1hknE1 GLY 5052 HA3 0.01 0.09 0.49 -0.51 4.01 4.09 1hknE1 GLU 5053 H -0.00 0.38 -0.62 -0.55 8.60 7.81 1hknE1 GLU 5053 HA 0.01 0.27 0.99 -0.75 4.29 4.80 1hknE1 GLU 5053 HB2 -0.08 -0.11 0.00 -0.04 2.09 1.86 1hknE1 GLU 5053 HB3 -0.11 -0.04 0.02 -0.04 1.99 1.82 1hknE1 GLU 5053 HG2 -0.04 0.03 -0.19 -0.04 2.34 2.10 1hknE1 GLU 5053 HG3 -0.03 0.14 -0.24 -0.04 2.34 2.17 1hknE1 VAL 5054 H 0.04 0.64 0.42 -0.55 8.24 8.79 1hknE1 VAL 5054 HA 0.01 0.27 1.04 -0.75 4.13 4.70 1hknE1 VAL 5054 HB 0.11 0.04 -0.07 -0.04 2.12 2.16 1hknE1 VAL 5054 HG13 0.12 -0.01 -0.39 -0.04 0.97 0.64 1hknE1 VAL 5054 HG23 0.25 0.01 -0.21 -0.04 0.95 0.95 1hknE1 TYR 5055 H 0.17 0.54 0.41 -0.55 8.29 8.86 1hknE1 TYR 5055 HA 0.19 0.29 0.90 -0.75 4.56 5.19 1hknE1 TYR 5055 HB2 0.15 -0.02 0.20 -0.04 3.06 3.35 1hknE1 TYR 5055 HB3 0.32 0.03 -0.01 -0.04 2.98 3.28 1hknE1 TYR 5055 HD2 0.12 0.10 -0.01 -0.04 7.15 7.31 1hknE1 TYR 5055 HE2 -0.06 -0.03 -0.09 -0.04 6.85 6.63 1hknE1 ILE 5056 H 0.28 0.30 0.17 -0.55 8.25 8.46 1hknE1 ILE 5056 HA -0.03 0.23 0.89 -0.75 4.18 4.52 1hknE1 ILE 5056 HB -0.13 -0.05 0.16 -0.04 1.89 1.83 1hknE1 ILE 5056 HG12 -0.29 0.05 -0.19 -0.04 1.49 1.02 1hknE1 ILE 5056 HG13 -0.10 -0.04 -0.42 -0.04 1.21 0.61 1hknE1 ILE 5056 HG23 -0.22 -0.00 -0.19 -0.04 0.93 0.48 1hknE1 ILE 5056 HD13 -0.96 -0.00 -0.16 -0.04 0.88 -0.28 1hknE1 LYS 5057 H -0.06 0.66 0.23 -0.55 8.42 8.69 1hknE1 LYS 5057 HA -0.19 0.28 1.20 -0.75 4.32 4.86 1hknE1 LYS 5057 HB2 -0.65 -0.09 -0.20 -0.04 1.87 0.90 1hknE1 LYS 5057 HB3 -0.24 0.01 -0.01 -0.04 1.79 1.50 1hknE1 LYS 5057 HG2 -0.27 0.03 -0.48 -0.04 1.46 0.70 1hknE1 LYS 5057 HG3 -0.56 0.19 -0.52 -0.04 1.46 0.53 1hknE1 LYS 5057 HD2 -0.39 0.07 -0.06 -0.04 1.69 1.27 1hknE1 LYS 5057 HD3 -1.19 -0.06 -0.14 -0.04 1.68 0.24 1hknE1 LYS 5057 HE2 -0.20 -0.04 -0.12 -0.04 2.99 2.58 1hknE1 LYS 5057 HE3 -0.16 0.01 -0.15 -0.04 2.99 2.64 1hknE1 SER 5058 H -0.14 0.67 0.20 -0.55 8.46 8.65 1hknE1 SER 5058 HA -0.05 0.22 0.56 -0.75 4.49 4.46 1hknE1 SER 5058 HB2 -0.01 0.12 0.10 -0.04 3.95 4.12 1hknE1 SER 5058 HB3 -0.04 -0.07 0.21 -0.04 3.93 3.99 1hknE1 THR 5059 H -0.05 0.74 0.39 -0.55 8.28 8.80 1hknE1 THR 5059 HA -0.06 0.09 0.40 -0.75 4.39 4.06 1hknE1 THR 5059 HB -0.04 -0.01 0.05 -0.04 4.32 4.28 1hknE1 THR 5059 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.02 1hknE1 GLU 5060 H -0.03 0.03 -0.21 -0.55 8.60 7.84 1hknE1 GLU 5060 HA -0.04 0.15 0.58 -0.75 4.29 4.22 1hknE1 GLU 5060 HB2 -0.09 0.20 0.18 -0.04 2.09 2.34 1hknE1 GLU 5060 HB3 0.03 -0.11 0.14 -0.04 1.99 2.01 1hknE1 GLU 5060 HG2 -0.25 -0.08 -0.09 -0.04 2.34 1.87 1hknE1 GLU 5060 HG3 0.04 -0.01 -0.21 -0.04 2.34 2.11 1hknE1 THR 5061 H 0.01 -0.02 -0.03 -0.55 8.28 7.69 1hknE1 THR 5061 HA 0.02 0.27 0.93 -0.75 4.39 4.86 1hknE1 THR 5061 HB 0.02 0.04 0.09 -0.04 4.32 4.43 1hknE1 THR 5061 HG23 0.10 -0.01 -0.07 -0.04 1.22 1.20 1hknE1 GLY 5062 H -0.06 0.47 -0.01 -0.55 8.43 8.29 1hknE1 GLY 5062 HA2 -0.13 0.08 0.28 -0.51 4.01 3.72 1hknE1 GLY 5062 HA3 -0.05 0.11 0.54 -0.51 4.01 4.09 1hknE1 GLN 5063 H -0.05 -0.12 -0.35 -0.55 8.47 7.41 1hknE1 GLN 5063 HA 0.05 0.26 0.48 -0.75 4.36 4.40 1hknE1 GLN 5063 HB2 -0.00 -0.11 -0.07 -0.04 2.15 1.93 1hknE1 GLN 5063 HB3 0.03 -0.03 -0.25 -0.04 2.02 1.74 1hknE1 GLN 5063 HG2 0.06 -0.01 -0.39 -0.04 2.40 2.02 1hknE1 GLN 5063 HG3 0.02 0.05 -0.18 -0.04 2.39 2.24 1hknE1 GLN 5063 HE21 0.01 0.31 0.09 -0.04 6.97 7.34 1hknE1 GLN 5063 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 1hknE1 TYR 5064 H 0.24 0.81 0.28 -0.55 8.29 9.07 1hknE1 TYR 5064 HA 0.00 0.22 1.01 -0.75 4.56 5.03 1hknE1 TYR 5064 HB2 -0.01 -0.06 0.04 -0.04 3.06 2.98 1hknE1 TYR 5064 HB3 0.06 0.09 0.05 -0.04 2.98 3.14 1hknE1 TYR 5064 HD2 -0.03 0.03 -0.14 -0.04 7.15 6.97 1hknE1 TYR 5064 HE2 -0.28 0.02 -0.05 -0.04 6.85 6.50 1hknE1 LEU 5065 H 0.09 0.78 0.41 -0.55 8.37 9.10 1hknE1 LEU 5065 HA -0.03 0.05 0.53 -0.75 4.35 4.15 1hknE1 LEU 5065 HB2 -0.10 0.01 0.08 -0.04 1.64 1.59 1hknE1 LEU 5065 HB3 0.00 -0.04 0.16 -0.04 1.64 1.72 1hknE1 LEU 5065 HG -0.04 0.03 -0.17 -0.04 1.64 1.42 1hknE1 LEU 5065 HD13 -0.09 -0.00 -0.03 -0.04 0.93 0.77 1hknE1 LEU 5065 HD23 -0.58 -0.02 -0.11 -0.04 0.89 0.14 1hknE1 ALA 5066 H -0.13 0.35 0.43 -0.55 8.40 8.50 1hknE1 ALA 5066 HA 0.07 0.27 0.73 -0.75 4.34 4.66 1hknE1 ALA 5066 HB3 -0.64 -0.03 -0.22 -0.04 1.41 0.48 1hknE1 MET 5067 H 0.04 0.52 0.25 -0.55 8.47 8.74 1hknE1 MET 5067 HA 0.23 0.28 0.86 -0.75 4.52 5.14 1hknE1 MET 5067 HB2 0.36 0.02 -0.18 -0.04 2.15 2.31 1hknE1 MET 5067 HB3 0.27 -0.05 0.09 -0.04 2.03 2.30 1hknE1 MET 5067 HG2 0.30 0.04 -0.20 -0.04 2.63 2.72 1hknE1 MET 5067 HG3 0.19 0.03 -0.47 -0.04 2.56 2.26 1hknE1 MET 5067 HE3 0.22 0.03 -0.22 -0.04 2.10 2.08 1hknE1 ASP 5068 H 0.35 0.57 0.20 -0.55 8.40 8.98 1hknE1 ASP 5068 HA 0.31 0.15 0.57 -0.75 4.63 4.90 1hknE1 ASP 5068 HB2 0.08 -0.07 0.18 -0.04 2.71 2.86 1hknE1 ASP 5068 HB3 0.04 0.12 0.09 -0.04 2.70 2.90 1hknE1 THR 5069 H 0.17 0.18 0.17 -0.55 8.28 8.25 1hknE1 THR 5069 HA 0.42 0.13 0.34 -0.75 4.39 4.53 1hknE1 THR 5069 HB 0.16 0.06 0.13 -0.04 4.32 4.63 1hknE1 THR 5069 HG23 0.14 0.01 0.08 -0.04 1.22 1.41 1hknE1 ASP 5070 H 0.13 -0.08 -0.63 -0.55 8.40 7.27 1hknE1 ASP 5070 HA 0.08 0.25 0.80 -0.75 4.63 5.01 1hknE1 ASP 5070 HB2 0.02 -0.08 0.02 -0.04 2.71 2.62 1hknE1 ASP 5070 HB3 -0.03 0.05 0.08 -0.04 2.70 2.76 1hknE1 GLY 5071 H 0.13 0.63 -0.10 -0.55 8.43 8.55 1hknE1 GLY 5071 HA2 -0.09 0.10 0.29 -0.51 4.01 3.79 1hknE1 GLY 5071 HA3 -0.83 0.13 0.72 -0.51 4.01 3.52 1hknE1 LEU 5072 H 0.03 -0.04 -0.11 -0.55 8.37 7.70 1hknE1 LEU 5072 HA -0.01 0.13 0.73 -0.75 4.35 4.46 1hknE1 LEU 5072 HB2 0.05 -0.12 0.07 -0.04 1.64 1.60 1hknE1 LEU 5072 HB3 0.04 0.15 0.01 -0.04 1.64 1.80 1hknE1 LEU 5072 HG -0.05 -0.00 -0.20 -0.04 1.64 1.34 1hknE1 LEU 5072 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1hknE1 LEU 5072 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 1hknE1 LEU 5073 H 0.06 0.11 0.19 -0.55 8.37 8.18 1hknE1 LEU 5073 HA 0.13 0.34 0.86 -0.75 4.35 4.92 1hknE1 LEU 5073 HB2 0.04 -0.05 0.16 -0.04 1.64 1.74 1hknE1 LEU 5073 HB3 0.02 0.04 0.08 -0.04 1.64 1.74 1hknE1 LEU 5073 HG 0.05 0.00 0.06 -0.04 1.64 1.71 1hknE1 LEU 5073 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 1hknE1 LEU 5073 HD23 0.11 0.00 -0.10 -0.04 0.89 0.86 1hknE1 TYR 5074 H -0.09 0.64 0.43 -0.55 8.29 8.72 1hknE1 TYR 5074 HA 0.03 0.21 0.71 -0.75 4.56 4.75 1hknE1 TYR 5074 HB2 0.03 0.07 0.10 -0.04 3.06 3.22 1hknE1 TYR 5074 HB3 0.04 -0.01 -0.22 -0.04 2.98 2.74 1hknE1 TYR 5074 HD2 0.06 0.15 -0.35 -0.04 7.15 6.96 1hknE1 TYR 5074 HE2 0.07 -0.05 -0.30 -0.04 6.85 6.52 1hknE1 GLY 5075 H 0.17 0.55 0.26 -0.55 8.43 8.86 1hknE1 GLY 5075 HA2 -0.01 0.25 0.70 -0.51 4.01 4.44 1hknE1 GLY 5075 HA3 0.05 -0.03 0.20 -0.51 4.01 3.72 1hknE1 SER 5076 H 0.03 0.92 0.28 -0.55 8.46 9.14 1hknE1 SER 5076 HA 0.24 0.09 0.81 -0.75 4.49 4.88 1hknE1 SER 5076 HB2 0.11 -0.05 -0.05 -0.04 3.95 3.92 1hknE1 SER 5076 HB3 0.08 0.05 0.08 -0.04 3.93 4.10 1hknE1 GLN 5077 H 0.12 0.15 0.14 -0.55 8.47 8.33 1hknE1 GLN 5077 HA 0.10 0.10 0.42 -0.75 4.36 4.23 1hknE1 GLN 5077 HB2 0.06 -0.04 0.04 -0.04 2.15 2.17 1hknE1 GLN 5077 HB3 0.06 0.05 0.07 -0.04 2.02 2.15 1hknE1 GLN 5077 HG2 0.06 0.03 -0.05 -0.04 2.40 2.40 1hknE1 GLN 5077 HG3 0.07 -0.02 0.05 -0.04 2.39 2.45 1hknE1 GLN 5077 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 1hknE1 GLN 5077 HE22 0.03 -0.03 0.01 -0.04 7.69 7.67 1hknE1 THR 5078 H 0.08 0.02 -0.19 -0.55 8.28 7.64 1hknE1 THR 5078 HA 0.03 0.31 0.91 -0.75 4.39 4.89 1hknE1 THR 5078 HB -0.04 0.10 -0.02 -0.04 4.32 4.32 1hknE1 THR 5078 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.05 1hknE1 PRO 5079 HA -0.62 0.04 0.55 -0.51 4.44 3.91 1hknE1 PRO 5079 HB2 -0.74 -0.00 -0.02 -0.04 2.28 1.47 1hknE1 PRO 5079 HB3 -2.16 0.07 0.06 -0.04 2.02 -0.06 1hknE1 PRO 5079 HG2 -0.29 -0.02 0.11 -0.04 2.03 1.79 1hknE1 PRO 5079 HG3 -0.40 0.07 0.06 -0.04 2.03 1.71 1hknE1 PRO 5079 HD2 -0.13 0.07 0.22 -0.04 3.68 3.79 1hknE1 PRO 5079 HD3 -0.20 0.25 0.12 -0.04 3.65 3.79 1hknE1 ASN 5080 H -0.10 0.20 0.22 -0.55 8.53 8.31 1hknE1 ASN 5080 HA -0.04 0.20 0.59 -0.75 4.76 4.76 1hknE1 ASN 5080 HB2 -0.00 -0.13 0.17 -0.04 2.88 2.88 1hknE1 ASN 5080 HB3 -0.02 0.18 -0.16 -0.04 2.79 2.75 1hknE1 ASN 5080 HD21 0.17 0.00 -0.07 -0.04 7.03 7.09 1hknE1 ASN 5080 HD22 0.06 0.06 -0.11 -0.04 7.74 7.70 1hknE1 GLU 5081 H -0.02 0.21 0.16 -0.55 8.60 8.40 1hknE1 GLU 5081 HA -0.05 0.10 0.41 -0.75 4.29 4.00 1hknE1 GLU 5081 HB2 -0.07 0.04 0.10 -0.04 2.09 2.12 1hknE1 GLU 5081 HB3 -0.04 0.04 0.17 -0.04 1.99 2.13 1hknE1 GLU 5081 HG2 -0.01 -0.15 0.11 -0.04 2.34 2.24 1hknE1 GLU 5081 HG3 -0.05 0.04 -0.17 -0.04 2.34 2.12 1hknE1 GLU 5082 H -0.00 0.07 -0.24 -0.55 8.60 7.88 1hknE1 GLU 5082 HA -0.10 0.09 0.59 -0.75 4.29 4.12 1hknE1 GLU 5082 HB2 0.12 0.02 -0.03 -0.04 2.09 2.15 1hknE1 GLU 5082 HB3 0.11 0.21 0.15 -0.04 1.99 2.43 1hknE1 GLU 5082 HG2 0.03 0.00 0.01 -0.04 2.34 2.34 1hknE1 GLU 5082 HG3 0.07 -0.06 0.03 -0.04 2.34 2.34 1hknE1 CYS 5083 H -0.04 0.49 -0.37 -0.55 8.50 8.04 1hknE1 CYS 5083 HA -0.01 0.31 0.94 -0.75 4.58 5.06 1hknE1 CYS 5083 HB2 0.17 0.06 0.15 -0.04 2.97 3.31 1hknE1 CYS 5083 HB3 0.29 0.02 0.19 -0.04 2.97 3.42 1hknE1 LEU 5084 H -0.23 0.19 -0.05 -0.55 8.37 7.73 1hknE1 LEU 5084 HA -0.30 0.28 0.85 -0.75 4.35 4.42 1hknE1 LEU 5084 HB2 -0.22 0.01 0.20 -0.04 1.64 1.58 1hknE1 LEU 5084 HB3 -0.23 -0.01 0.00 -0.04 1.64 1.36 1hknE1 LEU 5084 HG -0.21 -0.00 -0.04 -0.04 1.64 1.35 1hknE1 LEU 5084 HD13 -0.14 -0.01 -0.01 -0.04 0.93 0.73 1hknE1 LEU 5084 HD23 -0.87 0.02 -0.10 -0.04 0.89 -0.09 1hknE1 PHE 5085 H 0.03 0.57 0.40 -0.55 8.34 8.78 1hknE1 PHE 5085 HA 0.01 0.20 1.00 -0.75 4.62 5.08 1hknE1 PHE 5085 HB2 0.07 0.04 -0.02 -0.04 3.15 3.20 1hknE1 PHE 5085 HB3 0.18 -0.04 -0.17 -0.04 3.06 2.99 1hknE1 PHE 5085 HD2 0.04 0.05 -0.41 -0.04 7.28 6.91 1hknE1 PHE 5085 HE2 0.03 0.12 -0.29 -0.04 7.38 7.19 1hknE1 PHE 5085 HZ -0.02 -0.09 -0.37 -0.04 7.32 6.79 1hknE1 LEU 5086 H 0.13 0.67 0.26 -0.55 8.37 8.88 1hknE1 LEU 5086 HA 0.05 0.22 0.85 -0.75 4.35 4.72 1hknE1 LEU 5086 HB2 0.01 -0.08 0.14 -0.04 1.64 1.66 1hknE1 LEU 5086 HB3 0.01 0.08 0.01 -0.04 1.64 1.70 1hknE1 LEU 5086 HG -0.03 -0.04 -0.08 -0.04 1.64 1.46 1hknE1 LEU 5086 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 1hknE1 LEU 5086 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.71 1hknE1 GLU 5087 H 0.06 0.61 0.32 -0.55 8.60 9.05 1hknE1 GLU 5087 HA -0.19 0.20 0.78 -0.75 4.29 4.33 1hknE1 GLU 5087 HB2 0.17 -0.04 -0.06 -0.04 2.09 2.13 1hknE1 GLU 5087 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 1hknE1 GLU 5087 HG2 -0.09 -0.01 -0.27 -0.04 2.34 1.93 1hknE1 GLU 5087 HG3 -0.38 0.02 -0.04 -0.04 2.34 1.90 1hknE1 ARG 5088 H -0.22 0.53 0.38 -0.55 8.46 8.60 1hknE1 ARG 5088 HA -0.02 0.14 0.85 -0.75 4.34 4.56 1hknE1 ARG 5088 HB2 0.04 0.06 -0.20 -0.04 1.90 1.75 1hknE1 ARG 5088 HB3 0.05 -0.03 0.01 -0.04 1.80 1.79 1hknE1 ARG 5088 HG2 0.04 0.01 -0.41 -0.04 1.67 1.27 1hknE1 ARG 5088 HG3 0.04 0.02 -0.03 -0.04 1.67 1.66 1hknE1 ARG 5088 HD2 0.18 -0.06 -0.14 -0.04 3.22 3.16 1hknE1 ARG 5088 HD3 0.12 -0.02 -0.11 -0.04 3.22 3.17 1hknE1 LEU 5089 H -0.03 0.20 0.11 -0.55 8.37 8.09 1hknE1 LEU 5089 HA -0.06 0.26 0.76 -0.75 4.35 4.56 1hknE1 LEU 5089 HB2 -0.09 -0.06 0.11 -0.04 1.64 1.56 1hknE1 LEU 5089 HB3 -0.20 0.01 0.10 -0.04 1.64 1.51 1hknE1 LEU 5089 HG -0.07 -0.01 -0.08 -0.04 1.64 1.44 1hknE1 LEU 5089 HD13 -0.19 -0.01 -0.01 -0.04 0.93 0.67 1hknE1 LEU 5089 HD23 -0.25 0.06 -0.13 -0.04 0.89 0.52 1hknE1 GLU 5090 H 0.03 0.62 0.16 -0.55 8.60 8.86 1hknE1 GLU 5090 HA 0.02 0.18 0.65 -0.75 4.29 4.38 1hknE1 GLU 5090 HB2 0.07 -0.16 0.16 -0.04 2.09 2.12 1hknE1 GLU 5090 HB3 0.08 0.04 -0.01 -0.04 1.99 2.06 1hknE1 GLU 5090 HG2 0.08 0.03 -0.09 -0.04 2.34 2.31 1hknE1 GLU 5090 HG3 0.13 0.41 0.04 -0.04 2.34 2.87 1hknE1 GLU 5091 H 0.05 0.12 0.13 -0.55 8.60 8.36 1hknE1 GLU 5091 HA 0.05 0.10 0.36 -0.75 4.29 4.05 1hknE1 GLU 5091 HB2 0.08 -0.05 0.09 -0.04 2.09 2.17 1hknE1 GLU 5091 HB3 0.06 0.06 0.04 -0.04 1.99 2.10 1hknE1 GLU 5091 HG2 0.03 0.05 0.10 -0.04 2.34 2.47 1hknE1 GLU 5091 HG3 0.04 -0.07 0.15 -0.04 2.34 2.42 1hknE1 ASN 5092 H 0.17 0.03 -0.19 -0.55 8.53 7.99 1hknE1 ASN 5092 HA 0.10 0.22 0.73 -0.75 4.76 5.06 1hknE1 ASN 5092 HB2 0.48 -0.05 0.04 -0.04 2.88 3.31 1hknE1 ASN 5092 HB3 0.14 0.06 0.15 -0.04 2.79 3.10 1hknE1 ASN 5092 HD21 0.09 0.02 -0.03 -0.04 7.03 7.07 1hknE1 ASN 5092 HD22 0.18 -0.02 -0.01 -0.04 7.74 7.85 1hknE1 HIS 5093 H 0.07 0.61 -0.47 -0.55 8.41 8.07 1hknE1 HIS 5093 HA -0.01 0.08 0.23 -0.75 4.63 4.17 1hknE1 HIS 5093 HB2 -0.11 0.11 -0.34 -0.04 3.26 2.88 1hknE1 HIS 5093 HB3 -0.09 -0.01 0.23 -0.04 3.20 3.28 1hknE1 HIS 5093 HD2 -0.02 -0.01 0.02 -0.04 6.97 6.92 1hknE1 HIS 5093 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.66 1hknE1 TYR 5094 H 0.16 -0.13 -0.35 -0.55 8.29 7.42 1hknE1 TYR 5094 HA 0.09 0.23 0.67 -0.75 4.56 4.79 1hknE1 TYR 5094 HB2 0.02 -0.19 -0.04 -0.04 3.06 2.82 1hknE1 TYR 5094 HB3 0.04 0.04 -0.03 -0.04 2.98 3.00 1hknE1 TYR 5094 HD2 0.06 -0.07 -0.22 -0.04 7.15 6.87 1hknE1 TYR 5094 HE2 0.06 -0.02 -0.06 -0.04 6.85 6.79 1hknE1 ASN 5095 H 0.24 0.77 0.41 -0.55 8.53 9.40 1hknE1 ASN 5095 HA -0.01 0.33 1.19 -0.75 4.76 5.52 1hknE1 ASN 5095 HB2 0.17 -0.02 0.10 -0.04 2.88 3.08 1hknE1 ASN 5095 HB3 -0.28 -0.02 0.04 -0.04 2.79 2.49 1hknE1 ASN 5095 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.84 1hknE1 ASN 5095 HD22 -0.03 0.12 -0.11 -0.04 7.74 7.68 1hknE1 THR 5096 H -0.12 0.54 0.41 -0.55 8.28 8.56 1hknE1 THR 5096 HA 0.21 0.37 0.99 -0.75 4.39 5.21 1hknE1 THR 5096 HB 0.39 -0.00 0.03 -0.04 4.32 4.70 1hknE1 THR 5096 HG23 0.04 0.03 -0.21 -0.04 1.22 1.04 1hknE1 TYR 5097 H 0.38 0.26 0.19 -0.55 8.29 8.57 1hknE1 TYR 5097 HA 0.12 0.36 0.97 -0.75 4.56 5.25 1hknE1 TYR 5097 HB2 -0.15 -0.06 0.05 -0.04 3.06 2.87 1hknE1 TYR 5097 HB3 -0.12 0.00 -0.15 -0.04 2.98 2.67 1hknE1 TYR 5097 HD2 -0.05 0.02 -0.24 -0.04 7.15 6.84 1hknE1 TYR 5097 HE2 0.00 0.01 -0.20 -0.04 6.85 6.62 1hknE1 ILE 5098 H 0.15 0.54 0.21 -0.55 8.25 8.60 1hknE1 ILE 5098 HA -0.02 0.30 0.92 -0.75 4.18 4.62 1hknE1 ILE 5098 HB -0.08 -0.02 0.03 -0.04 1.89 1.78 1hknE1 ILE 5098 HG12 -1.46 0.05 -0.36 -0.04 1.49 -0.32 1hknE1 ILE 5098 HG13 -0.40 -0.07 -0.37 -0.04 1.21 0.33 1hknE1 ILE 5098 HG23 -0.15 0.05 -0.25 -0.04 0.93 0.54 1hknE1 ILE 5098 HD13 -0.31 0.00 -0.12 -0.04 0.88 0.42 1hknE1 SER 5099 H 0.19 0.72 0.18 -0.55 8.46 9.00 1hknE1 SER 5099 HA -0.20 0.16 0.48 -0.75 4.49 4.17 1hknE1 SER 5099 HB2 0.28 0.09 0.06 -0.04 3.95 4.34 1hknE1 SER 5099 HB3 0.25 0.02 0.09 -0.04 3.93 4.25 1hknE1 LYS 5100 H -0.27 0.67 0.35 -0.55 8.42 8.62 1hknE1 LYS 5100 HA -0.09 0.08 0.43 -0.75 4.32 3.98 1hknE1 LYS 5100 HB2 -0.13 0.01 -0.13 -0.04 1.87 1.58 1hknE1 LYS 5100 HB3 -0.19 0.02 0.12 -0.04 1.79 1.70 1hknE1 LYS 5100 HG2 -0.11 -0.02 -0.22 -0.04 1.46 1.06 1hknE1 LYS 5100 HG3 -0.09 0.01 -0.03 -0.04 1.46 1.31 1hknE1 LYS 5100 HD2 -0.11 -0.00 -0.07 -0.04 1.69 1.46 1hknE1 LYS 5100 HD3 -0.13 0.00 -0.03 -0.04 1.68 1.49 1hknE1 LYS 5100 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.80 1hknE1 LYS 5100 HE3 -0.07 0.02 -0.05 -0.04 2.99 2.85 1hknE1 LYS 5101 H -0.22 0.21 0.03 -0.55 8.42 7.89 1hknE1 LYS 5101 HA -0.22 0.06 0.37 -0.75 4.32 3.77 1hknE1 LYS 5101 HB2 -0.22 0.08 0.06 -0.04 1.87 1.74 1hknE1 LYS 5101 HB3 -0.36 0.01 0.03 -0.04 1.79 1.43 1hknE1 LYS 5101 HG2 -0.65 0.03 -0.15 -0.04 1.46 0.65 1hknE1 LYS 5101 HG3 -0.25 -0.01 0.02 -0.04 1.46 1.18 1hknE1 LYS 5101 HD2 -0.13 -0.07 -0.08 -0.04 1.69 1.37 1hknE1 LYS 5101 HD3 -0.27 0.07 -0.07 -0.04 1.68 1.37 1hknE1 LYS 5101 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1hknE1 LYS 5101 HE3 -0.19 0.03 -0.04 -0.04 2.99 2.75 1hknE1 HIS 5102 H -0.15 0.07 -0.59 -0.55 8.41 7.20 1hknE1 HIS 5102 HA -0.32 0.19 0.79 -0.75 4.63 4.54 1hknE1 HIS 5102 HB2 -0.12 0.02 0.01 -0.04 3.26 3.14 1hknE1 HIS 5102 HB3 -0.95 -0.02 0.12 -0.04 3.20 2.30 1hknE1 HIS 5102 HD2 0.18 0.04 -0.11 -0.04 6.97 7.03 1hknE1 HIS 5102 HE1 -0.10 0.00 -0.03 -0.04 7.75 7.58 1hknE1 ALA 5103 H -0.13 0.56 -0.40 -0.55 8.40 7.88 1hknE1 ALA 5103 HA -0.09 0.04 0.34 -0.75 4.34 3.88 1hknE1 ALA 5103 HB3 -0.08 -0.01 0.10 -0.04 1.41 1.38 1hknE1 GLU 5104 H -0.12 0.14 -0.23 -0.55 8.60 7.85 1hknE1 GLU 5104 HA -0.05 0.06 0.34 -0.75 4.29 3.88 1hknE1 GLU 5104 HB2 -0.13 -0.01 -0.01 -0.04 2.09 1.91 1hknE1 GLU 5104 HB3 -0.07 0.02 0.01 -0.04 1.99 1.91 1hknE1 GLU 5104 HG2 -0.09 -0.03 0.05 -0.04 2.34 2.23 1hknE1 GLU 5104 HG3 -0.08 0.02 0.02 -0.04 2.34 2.26 1hknE1 LYS 5105 H -0.25 0.23 -0.39 -0.55 8.42 7.46 1hknE1 LYS 5105 HA -0.08 0.13 0.60 -0.75 4.32 4.21 1hknE1 LYS 5105 HB2 -1.04 0.06 0.03 -0.04 1.87 0.87 1hknE1 LYS 5105 HB3 -0.45 0.02 0.06 -0.04 1.79 1.38 1hknE1 LYS 5105 HG2 -0.18 0.03 -0.05 -0.04 1.46 1.22 1hknE1 LYS 5105 HG3 -0.34 -0.09 -0.06 -0.04 1.46 0.94 1hknE1 LYS 5105 HD2 -0.43 0.03 -0.01 -0.04 1.69 1.24 1hknE1 LYS 5105 HD3 -0.26 -0.02 -0.01 -0.04 1.68 1.35 1hknE1 LYS 5105 HE2 -1.98 0.01 -0.00 -0.04 2.99 0.98 1hknE1 LYS 5105 HE3 -1.25 0.02 -0.02 -0.04 2.99 1.69 1hknE1 ASN 5106 H -0.10 0.48 -0.36 -0.55 8.53 8.00 1hknE1 ASN 5106 HA -0.20 0.00 0.25 -0.75 4.76 4.06 1hknE1 ASN 5106 HB2 0.06 0.11 -0.40 -0.04 2.88 2.60 1hknE1 ASN 5106 HB3 -0.05 -0.09 0.21 -0.04 2.79 2.82 1hknE1 ASN 5106 HD21 0.04 -0.05 -0.03 -0.04 7.03 6.94 1hknE1 ASN 5106 HD22 -0.31 -0.02 -0.02 -0.04 7.74 7.35 1hknE1 TRP 5107 H 0.10 0.16 -0.20 -0.55 7.97 7.49 1hknE1 TRP 5107 HA 0.03 0.30 0.58 -0.75 4.62 4.77 1hknE1 TRP 5107 HB2 0.03 -0.10 0.09 -0.04 3.23 3.22 1hknE1 TRP 5107 HB3 0.04 -0.02 0.02 -0.04 3.23 3.22 1hknE1 TRP 5107 HD1 0.01 0.29 -0.50 -0.04 7.22 6.98 1hknE1 TRP 5107 HE1 -0.01 0.06 -0.06 -0.04 10.20 10.14 1hknE1 TRP 5107 HE3 -0.22 -0.05 -0.05 -0.04 7.59 7.23 1hknE1 TRP 5107 HZ2 -0.08 0.01 -0.03 -0.04 7.44 7.31 1hknE1 TRP 5107 HZ3 -0.56 -0.03 -0.27 -0.04 7.13 6.23 1hknE1 TRP 5107 HH2 -0.19 0.11 -0.09 -0.04 7.19 6.98 1hknE1 PHE 5108 H 0.38 0.24 0.17 -0.55 8.34 8.58 1hknE1 PHE 5108 HA 0.18 0.21 0.84 -0.75 4.62 5.09 1hknE1 PHE 5108 HB2 0.03 -0.08 -0.04 -0.04 3.15 3.01 1hknE1 PHE 5108 HB3 0.10 0.15 0.07 -0.04 3.06 3.34 1hknE1 PHE 5108 HD2 0.02 0.05 -0.11 -0.04 7.28 7.20 1hknE1 PHE 5108 HE2 -0.27 -0.01 -0.12 -0.04 7.38 6.94 1hknE1 PHE 5108 HZ -0.29 -0.04 -0.10 -0.04 7.32 6.86 1hknE1 VAL 5109 H 0.32 0.48 0.33 -0.55 8.24 8.82 1hknE1 VAL 5109 HA 0.10 0.04 0.56 -0.75 4.13 4.07 1hknE1 VAL 5109 HB 0.04 -0.03 0.13 -0.04 2.12 2.21 1hknE1 VAL 5109 HG13 -0.24 -0.01 -0.15 -0.04 0.97 0.54 1hknE1 VAL 5109 HG23 -0.39 0.02 -0.12 -0.04 0.95 0.41 1hknE1 GLY 5110 H 0.11 0.19 0.17 -0.55 8.43 8.35 1hknE1 GLY 5110 HA2 0.26 0.30 0.51 -0.51 4.01 4.58 1hknE1 GLY 5110 HA3 0.07 -0.02 0.08 -0.51 4.01 3.63 1hknE1 LEU 5111 H -0.06 0.54 0.20 -0.55 8.37 8.50 1hknE1 LEU 5111 HA -0.03 0.18 0.84 -0.75 4.35 4.59 1hknE1 LEU 5111 HB2 -0.08 -0.05 0.03 -0.04 1.64 1.50 1hknE1 LEU 5111 HB3 -0.13 0.04 -0.17 -0.04 1.64 1.34 1hknE1 LEU 5111 HG 0.26 -0.04 -0.37 -0.04 1.64 1.45 1hknE1 LEU 5111 HD13 0.10 -0.00 -0.25 -0.04 0.93 0.74 1hknE1 LEU 5111 HD23 0.00 0.05 -0.37 -0.04 0.89 0.53 1hknE1 LYS 5112 H -0.09 0.74 0.10 -0.55 8.42 8.61 1hknE1 LYS 5112 HA -0.09 0.08 0.41 -0.75 4.32 3.97 1hknE1 LYS 5112 HB2 -0.09 -0.13 0.05 -0.04 1.87 1.66 1hknE1 LYS 5112 HB3 -0.07 -0.09 0.14 -0.04 1.79 1.72 1hknE1 LYS 5112 HG2 -0.07 0.01 -0.03 -0.04 1.46 1.33 1hknE1 LYS 5112 HG3 -0.07 0.17 -0.19 -0.04 1.46 1.33 1hknE1 LYS 5112 HD2 -0.06 -0.05 -0.04 -0.04 1.69 1.51 1hknE1 LYS 5112 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 1hknE1 LYS 5112 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1hknE1 LYS 5112 HE3 -0.05 0.18 0.01 -0.04 2.99 3.08 1hknE1 LYS 5113 H -0.06 0.16 0.11 -0.55 8.42 8.08 1hknE1 LYS 5113 HA -0.01 0.10 0.18 -0.75 4.32 3.83 1hknE1 LYS 5113 HB2 -0.03 -0.05 0.06 -0.04 1.87 1.81 1hknE1 LYS 5113 HB3 -0.01 0.10 0.06 -0.04 1.79 1.90 1hknE1 LYS 5113 HG2 -0.06 0.23 -0.06 -0.04 1.46 1.53 1hknE1 LYS 5113 HG3 -0.06 -0.12 0.07 -0.04 1.46 1.31 1hknE1 LYS 5113 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.61 1hknE1 LYS 5113 HD3 -0.03 0.07 0.05 -0.04 1.68 1.72 1hknE1 LYS 5113 HE2 -0.06 0.08 0.07 -0.04 2.99 3.04 1hknE1 LYS 5113 HE3 -0.05 -0.07 0.05 -0.04 2.99 2.87 1hknE1 ASN 5114 H -0.06 -0.03 -0.29 -0.55 8.53 7.61 1hknE1 ASN 5114 HA 0.02 0.20 0.46 -0.75 4.76 4.68 1hknE1 ASN 5114 HB2 -0.02 0.06 0.09 -0.04 2.88 2.97 1hknE1 ASN 5114 HB3 -0.03 -0.01 0.05 -0.04 2.79 2.76 1hknE1 ASN 5114 HD21 -0.05 -0.01 -0.08 -0.04 7.03 6.85 1hknE1 ASN 5114 HD22 -0.04 0.06 -0.06 -0.04 7.74 7.67 1hknE1 GLY 5115 H -0.30 0.33 -0.57 -0.55 8.43 7.35 1hknE1 GLY 5115 HA2 -1.02 0.02 0.15 -0.51 4.01 2.65 1hknE1 GLY 5115 HA3 -0.50 0.25 0.71 -0.51 4.01 3.96 1hknE1 SER 5116 H -0.14 -0.03 -0.18 -0.55 8.46 7.57 1hknE1 SER 5116 HA -0.07 0.17 0.82 -0.75 4.49 4.66 1hknE1 SER 5116 HB2 -0.04 0.05 0.13 -0.04 3.95 4.05 1hknE1 SER 5116 HB3 -0.05 0.03 0.02 -0.04 3.93 3.88 1hknE1 CYS 5117 H -0.03 0.18 0.24 -0.55 8.50 8.34 1hknE1 CYS 5117 HA -0.02 0.21 0.55 -0.75 4.58 4.56 1hknE1 CYS 5117 HB2 0.00 0.09 0.14 -0.04 2.97 3.16 1hknE1 CYS 5117 HB3 -0.01 -0.03 0.21 -0.04 2.97 3.10 1hknE1 LYS 5118 H -0.01 0.67 0.18 -0.55 8.42 8.70 1hknE1 LYS 5118 HA -0.06 0.08 0.79 -0.75 4.32 4.38 1hknE1 LYS 5118 HB2 -0.06 -0.10 -0.33 -0.04 1.87 1.34 1hknE1 LYS 5118 HB3 -0.04 0.03 -0.11 -0.04 1.79 1.63 1hknE1 LYS 5118 HG2 -0.08 0.12 -0.24 -0.04 1.46 1.22 1hknE1 LYS 5118 HG3 -0.07 -0.05 -0.08 -0.04 1.46 1.22 1hknE1 LYS 5118 HD2 -0.10 -0.09 -0.21 -0.04 1.69 1.24 1hknE1 LYS 5118 HD3 -0.11 0.01 -0.19 -0.04 1.68 1.35 1hknE1 LYS 5118 HE2 -0.08 -0.08 -0.05 -0.04 2.99 2.74 1hknE1 LYS 5118 HE3 -0.13 -0.07 -0.03 -0.04 2.99 2.72 1hknE1 ARG 5119 H -0.09 0.11 0.03 -0.55 8.46 7.96 1hknE1 ARG 5119 HA -0.14 0.17 0.33 -0.75 4.34 3.95 1hknE1 ARG 5119 HB2 -0.18 -0.06 0.03 -0.04 1.90 1.65 1hknE1 ARG 5119 HB3 -0.28 0.10 -0.02 -0.04 1.80 1.56 1hknE1 ARG 5119 HG2 -0.09 -0.03 -0.03 -0.04 1.67 1.48 1hknE1 ARG 5119 HG3 -0.09 -0.01 0.06 -0.04 1.67 1.59 1hknE1 ARG 5119 HD2 -0.12 0.03 -0.06 -0.04 3.22 3.03 1hknE1 ARG 5119 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.07 1hknE1 GLY 5120 H -0.33 0.66 0.40 -0.55 8.43 8.62 1hknE1 GLY 5120 HA2 -0.16 0.17 0.44 -0.51 4.01 3.96 1hknE1 GLY 5120 HA3 -0.65 -0.05 0.41 -0.51 4.01 3.22 1hknE1 PRO 5121 HA -0.25 0.14 0.42 -0.51 4.44 4.24 1hknE1 PRO 5121 HB2 -0.12 0.01 0.02 -0.04 2.28 2.15 1hknE1 PRO 5121 HB3 -0.18 0.00 0.07 -0.04 2.02 1.88 1hknE1 PRO 5121 HG2 -0.37 -0.00 -0.10 -0.04 2.03 1.52 1hknE1 PRO 5121 HG3 -0.47 0.09 0.02 -0.04 2.03 1.64 1hknE1 PRO 5121 HD2 -0.84 -0.05 -0.03 -0.04 3.68 2.72 1hknE1 PRO 5121 HD3 -2.52 0.08 0.06 -0.04 3.65 1.23 1hknE1 ARG 5122 H -0.26 0.48 -0.62 -0.55 8.46 7.51 1hknE1 ARG 5122 HA -0.02 0.15 0.83 -0.75 4.34 4.54 1hknE1 ARG 5122 HB2 -0.10 0.07 -0.04 -0.04 1.90 1.78 1hknE1 ARG 5122 HB3 -0.05 -0.08 0.08 -0.04 1.80 1.71 1hknE1 ARG 5122 HG2 -0.13 -0.05 -0.14 -0.04 1.67 1.31 1hknE1 ARG 5122 HG3 -0.07 -0.07 -0.03 -0.04 1.67 1.46 1hknE1 ARG 5122 HD2 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1hknE1 ARG 5122 HD3 -0.02 0.17 -0.04 -0.04 3.22 3.28 1hknE1 THR 5123 H -0.07 0.54 -0.04 -0.55 8.28 8.15 1hknE1 THR 5123 HA -0.11 0.00 0.66 -0.75 4.39 4.18 1hknE1 THR 5123 HB 0.04 -0.13 0.03 -0.04 4.32 4.22 1hknE1 THR 5123 HG23 -0.00 0.08 -0.20 -0.04 1.22 1.05 1hknE1 HIS 5124 H -0.32 0.16 0.19 -0.55 8.41 7.89 1hknE1 HIS 5124 HA -0.02 0.14 0.45 -0.75 4.63 4.45 1hknE1 HIS 5124 HB2 0.07 -0.06 0.13 -0.04 3.26 3.36 1hknE1 HIS 5124 HB3 0.04 0.25 -0.18 -0.04 3.20 3.27 1hknE1 HIS 5124 HD2 0.00 0.11 -0.16 -0.04 6.97 6.87 1hknE1 HIS 5124 HE1 -0.01 -0.06 -0.08 -0.04 7.75 7.55 1hknE1 TYR 5125 H -0.02 0.17 0.14 -0.55 8.29 8.02 1hknE1 TYR 5125 HA -0.20 0.01 0.39 -0.75 4.56 4.02 1hknE1 TYR 5125 HB2 0.08 0.02 0.05 -0.04 3.06 3.17 1hknE1 TYR 5125 HB3 0.03 -0.02 0.06 -0.04 2.98 3.01 1hknE1 TYR 5125 HD2 0.13 -0.02 0.05 -0.04 7.15 7.26 1hknE1 TYR 5125 HE2 0.20 0.02 -0.01 -0.04 6.85 7.03 1hknE1 GLY 5126 H 0.01 0.11 0.12 -0.55 8.43 8.13 1hknE1 GLY 5126 HA2 0.01 -0.02 0.34 -0.51 4.01 3.84 1hknE1 GLY 5126 HA3 0.10 0.18 0.62 -0.51 4.01 4.40 1hknE1 GLN 5127 H -0.22 0.45 -0.28 -0.55 8.47 7.88 1hknE1 GLN 5127 HA -0.16 0.10 0.56 -0.75 4.36 4.11 1hknE1 GLN 5127 HB2 -0.35 -0.04 0.14 -0.04 2.15 1.86 1hknE1 GLN 5127 HB3 -0.27 -0.14 0.10 -0.04 2.02 1.67 1hknE1 GLN 5127 HG2 -0.60 0.00 0.01 -0.04 2.40 1.77 1hknE1 GLN 5127 HG3 -1.11 0.33 0.04 -0.04 2.39 1.60 1hknE1 GLN 5127 HE21 -0.19 0.36 0.11 -0.04 6.97 7.20 1hknE1 GLN 5127 HE22 -0.40 -0.05 0.00 -0.04 7.69 7.20 1hknE1 LYS 5128 H -0.15 0.23 0.23 -0.55 8.42 8.17 1hknE1 LYS 5128 HA -0.24 0.11 0.42 -0.75 4.32 3.86 1hknE1 LYS 5128 HB2 -0.16 -0.00 0.08 -0.04 1.87 1.75 1hknE1 LYS 5128 HB3 -0.22 0.00 -0.13 -0.04 1.79 1.41 1hknE1 LYS 5128 HG2 -0.16 0.01 0.02 -0.04 1.46 1.30 1hknE1 LYS 5128 HG3 -0.11 0.01 0.11 -0.04 1.46 1.42 1hknE1 LYS 5128 HD2 -0.09 -0.01 0.02 -0.04 1.69 1.57 1hknE1 LYS 5128 HD3 -0.11 0.07 0.02 -0.04 1.68 1.63 1hknE1 LYS 5128 HE2 -0.11 0.08 -0.02 -0.04 2.99 2.90 1hknE1 LYS 5128 HE3 -0.19 -0.08 -0.22 -0.04 2.99 2.46 1hknE1 ALA 5129 H -0.20 0.01 -0.32 -0.55 8.40 7.35 1hknE1 ALA 5129 HA -0.23 0.13 0.39 -0.75 4.34 3.87 1hknE1 ALA 5129 HB3 -0.16 -0.01 -0.05 -0.04 1.41 1.15 1hknE1 ILE 5130 H -0.25 0.28 -0.37 -0.55 8.25 7.36 1hknE1 ILE 5130 HA 0.03 0.32 0.86 -0.75 4.18 4.63 1hknE1 ILE 5130 HB -0.11 -0.02 0.15 -0.04 1.89 1.87 1hknE1 ILE 5130 HG12 -0.33 0.26 0.02 -0.04 1.49 1.40 1hknE1 ILE 5130 HG13 -0.26 -0.01 -0.33 -0.04 1.21 0.56 1hknE1 ILE 5130 HG23 -0.27 -0.01 -0.12 -0.04 0.93 0.49 1hknE1 ILE 5130 HD13 -1.04 -0.04 -0.12 -0.04 0.88 -0.36 1hknE1 LEU 5131 H -0.34 0.33 -0.33 -0.55 8.37 7.48 1hknE1 LEU 5131 HA -0.06 0.14 0.64 -0.75 4.35 4.32 1hknE1 LEU 5131 HB2 -0.42 -0.00 0.22 -0.04 1.64 1.40 1hknE1 LEU 5131 HB3 -0.49 -0.00 -0.03 -0.04 1.64 1.08 1hknE1 LEU 5131 HG -0.25 0.13 0.00 -0.04 1.64 1.48 1hknE1 LEU 5131 HD13 -0.38 -0.02 -0.05 -0.04 0.93 0.44 1hknE1 LEU 5131 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.58 1hknE1 PHE 5132 H 0.27 0.61 0.33 -0.55 8.34 8.99 1hknE1 PHE 5132 HA 0.10 0.32 1.04 -0.75 4.62 5.33 1hknE1 PHE 5132 HB2 0.26 0.12 0.03 -0.04 3.15 3.52 1hknE1 PHE 5132 HB3 0.19 -0.07 -0.17 -0.04 3.06 2.97 1hknE1 PHE 5132 HD2 0.11 0.10 -0.35 -0.04 7.28 7.10 1hknE1 PHE 5132 HE2 0.01 0.11 -0.21 -0.04 7.38 7.26 1hknE1 PHE 5132 HZ -0.03 -0.13 -0.27 -0.04 7.32 6.85 1hknE1 LEU 5133 H 0.38 0.64 0.29 -0.55 8.37 9.14 1hknE1 LEU 5133 HA 0.25 0.20 1.01 -0.75 4.35 5.06 1hknE1 LEU 5133 HB2 0.45 -0.06 -0.04 -0.04 1.64 1.96 1hknE1 LEU 5133 HB3 0.37 -0.05 0.14 -0.04 1.64 2.05 1hknE1 LEU 5133 HG 0.11 0.13 -0.14 -0.04 1.64 1.70 1hknE1 LEU 5133 HD13 -0.07 -0.00 0.05 -0.04 0.93 0.87 1hknE1 LEU 5133 HD23 0.09 -0.02 -0.05 -0.04 0.89 0.87 1hknE1 PRO 5134 HA 0.17 0.35 0.80 -0.51 4.44 5.25 1hknE1 PRO 5134 HB2 0.10 0.01 0.11 -0.04 2.28 2.45 1hknE1 PRO 5134 HB3 0.11 0.02 0.05 -0.04 2.02 2.17 1hknE1 PRO 5134 HG2 0.14 0.02 0.06 -0.04 2.03 2.21 1hknE1 PRO 5134 HG3 0.21 -0.01 -0.03 -0.04 2.03 2.16 1hknE1 PRO 5134 HD2 0.12 0.13 0.27 -0.04 3.68 4.17 1hknE1 PRO 5134 HD3 0.21 0.17 0.22 -0.04 3.65 4.20 1hknE1 LEU 5135 H 0.15 0.54 0.43 -0.55 8.37 8.94 1hknE1 LEU 5135 HA 0.06 0.18 0.93 -0.75 4.35 4.77 1hknE1 LEU 5135 HB2 0.18 -0.07 0.05 -0.04 1.64 1.76 1hknE1 LEU 5135 HB3 0.07 0.16 0.07 -0.04 1.64 1.90 1hknE1 LEU 5135 HG 0.04 -0.03 -0.05 -0.04 1.64 1.56 1hknE1 LEU 5135 HD13 0.02 0.04 -0.02 -0.04 0.93 0.93 1hknE1 LEU 5135 HD23 0.18 -0.09 -0.41 -0.04 0.89 0.53 1hknE1 PRO 5136 HA 0.01 0.08 0.51 -0.51 4.44 4.53 1hknE1 PRO 5136 HB2 -0.01 0.26 -0.06 -0.04 2.28 2.43 1hknE1 PRO 5136 HB3 -0.00 -0.05 0.10 -0.04 2.02 2.03 1hknE1 PRO 5136 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1hknE1 PRO 5136 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 1hknE1 PRO 5136 HD2 0.02 0.14 0.17 -0.04 3.68 3.96 1hknE1 PRO 5136 HD3 0.03 0.12 0.22 -0.04 3.65 3.98 1hknE1 VAL 5137 H -0.02 0.11 0.13 -0.55 8.24 7.91 1hknE1 VAL 5137 HA -0.08 0.07 0.37 -0.75 4.13 3.74 1hknE1 VAL 5137 HB -0.06 0.01 -0.04 -0.04 2.12 1.98 1hknE1 VAL 5137 HG13 -0.04 0.04 -0.11 -0.04 0.97 0.82 1hknE1 VAL 5137 HG23 -0.03 -0.03 0.09 -0.04 0.95 0.94 1hknE1 SER 5138 H -0.03 -0.06 -0.10 -0.55 8.46 7.72 1hknE1 SER 5138 HA -0.04 0.05 0.26 -0.75 4.49 4.01 1hknE1 SER 5138 HB2 -0.02 -0.07 0.04 -0.04 3.95 3.85 1hknE1 SER 5138 HB3 -0.02 0.00 0.03 -0.04 3.93 3.90