============================================================================= 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. PHE 5 1.000 26.280 8.357 41.414 -99.200 -91.000 TYR 11 0.840 18.616 19.331 34.995 -99.200 -91.000 TYR 15 0.840 19.305 20.919 29.729 -99.200 -91.000 HIS 16 0.900 27.536 25.040 30.675 -99.200 -91.000 TYR 22 0.840 20.909 18.733 43.886 -99.200 -91.000 TRP 33 1.040 18.243 23.614 56.825 -99.200 -91.000 TRP6 33 1.020 20.429 22.634 56.762 -99.200 -91.000 PHE 54 1.000 34.257 21.093 50.267 -99.200 -91.000 TRP 69 1.040 37.269 22.029 43.099 -99.200 -91.000 TRP6 69 1.020 36.239 20.037 42.256 -99.200 -91.000 TYR 76 0.840 16.483 14.960 51.319 -99.200 -91.000 PHE 80 1.000 20.889 17.426 58.093 -99.200 -91.000 TYR 88 0.840 28.450 21.132 42.014 -99.200 -91.000 TRP 92 1.040 32.165 20.762 31.758 -99.200 -91.000 TRP6 92 1.020 31.755 18.784 30.471 -99.200 -91.000 TYR 95 0.840 37.742 15.217 41.600 -99.200 -91.000 TYR 101 0.840 31.014 17.022 52.643 -99.200 -91.000 PHE 104 1.000 35.025 14.410 47.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kf3A4 VAL 3 H -0.15 -0.00 -0.09 -0.55 8.24 7.45 2kf3A4 VAL 3 HA -0.10 -0.01 0.11 -0.75 4.13 3.38 2kf3A4 VAL 3 HB -0.05 -0.06 0.08 -0.04 2.12 2.05 2kf3A4 VAL 3 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.79 2kf3A4 VAL 3 HG23 -0.04 0.02 0.05 -0.04 0.95 0.93 2kf3A4 ILE 4 H -0.10 0.31 0.02 -0.55 8.25 7.93 2kf3A4 ILE 4 HA -0.05 0.09 0.37 -0.75 4.18 3.84 2kf3A4 ILE 4 HB -0.10 0.07 -0.50 -0.04 1.89 1.32 2kf3A4 ILE 4 HG12 -0.06 -0.25 0.13 -0.04 1.49 1.27 2kf3A4 ILE 4 HG13 -0.05 0.19 0.16 -0.04 1.21 1.47 2kf3A4 ILE 4 HG23 -0.07 -0.05 -0.27 -0.04 0.93 0.50 2kf3A4 ILE 4 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.78 2kf3A4 ASN 5 H -0.03 0.11 0.08 -0.55 8.53 8.15 2kf3A4 ASN 5 HA 0.15 0.27 0.65 -0.75 4.76 5.07 2kf3A4 ASN 5 HB2 0.07 -0.16 0.17 -0.04 2.88 2.91 2kf3A4 ASN 5 HB3 -0.01 0.20 -0.22 -0.04 2.79 2.71 2kf3A4 ASN 5 HD21 -0.01 0.50 0.15 -0.04 7.03 7.63 2kf3A4 ASN 5 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.66 2kf3A4 THR 6 H -0.05 0.10 0.06 -0.55 8.28 7.85 2kf3A4 THR 6 HA -0.07 0.22 0.90 -0.75 4.39 4.69 2kf3A4 THR 6 HB -0.58 0.03 0.11 -0.04 4.32 3.84 2kf3A4 THR 6 HG23 -0.12 0.05 -0.03 -0.04 1.22 1.08 2kf3A4 PHE 7 H -0.33 0.20 0.12 -0.55 8.34 7.78 2kf3A4 PHE 7 HA -0.01 0.16 0.34 -0.75 4.62 4.34 2kf3A4 PHE 7 HB2 0.00 0.06 -0.05 -0.04 3.15 3.12 2kf3A4 PHE 7 HB3 0.01 0.09 0.05 -0.04 3.06 3.17 2kf3A4 PHE 7 HD2 -0.00 0.06 0.06 -0.04 7.28 7.36 2kf3A4 PHE 7 HE2 -0.00 0.08 0.03 -0.04 7.38 7.45 2kf3A4 PHE 7 HZ -0.01 0.08 0.02 -0.04 7.32 7.37 2kf3A4 ASP 8 H -0.75 0.14 -0.01 -0.55 8.40 7.23 2kf3A4 ASP 8 HA 0.02 0.10 0.35 -0.75 4.63 4.33 2kf3A4 ASP 8 HB2 -0.31 -0.05 0.10 -0.04 2.71 2.41 2kf3A4 ASP 8 HB3 -0.08 0.09 -0.06 -0.04 2.70 2.61 2kf3A4 GLY 9 H -0.26 -0.02 -0.46 -0.55 8.43 7.14 2kf3A4 GLY 9 HA2 -0.04 0.08 0.30 -0.51 4.01 3.85 2kf3A4 GLY 9 HA3 -0.09 -0.03 0.21 -0.51 4.01 3.59 2kf3A4 VAL 10 H -0.08 0.56 -0.24 -0.55 8.24 7.92 2kf3A4 VAL 10 HA -0.07 0.03 0.40 -0.75 4.13 3.73 2kf3A4 VAL 10 HB -0.11 0.09 0.12 -0.04 2.12 2.17 2kf3A4 VAL 10 HG13 -0.41 -0.01 -0.12 -0.04 0.97 0.38 2kf3A4 VAL 10 HG23 -0.13 -0.05 -0.14 -0.04 0.95 0.60 2kf3A4 ALA 11 H -0.06 0.55 -0.17 -0.55 8.40 8.17 2kf3A4 ALA 11 HA -0.18 0.02 0.33 -0.75 4.34 3.76 2kf3A4 ALA 11 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.33 2kf3A4 ASP 12 H -0.04 0.79 0.05 -0.55 8.40 8.65 2kf3A4 ASP 12 HA -0.02 0.01 0.30 -0.75 4.63 4.17 2kf3A4 ASP 12 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 2kf3A4 ASP 12 HB3 0.05 0.02 -0.06 -0.04 2.70 2.67 2kf3A4 TYR 13 H 0.14 0.50 -0.21 -0.55 8.29 8.17 2kf3A4 TYR 13 HA 0.18 -0.02 0.37 -0.75 4.56 4.34 2kf3A4 TYR 13 HB2 0.01 0.04 0.13 -0.04 3.06 3.19 2kf3A4 TYR 13 HB3 -0.03 0.06 0.14 -0.04 2.98 3.11 2kf3A4 TYR 13 HD2 0.00 0.13 -0.21 -0.04 7.15 7.03 2kf3A4 TYR 13 HE2 -0.09 0.11 -0.24 -0.04 6.85 6.60 2kf3A4 LEU 14 H 0.08 0.73 -0.07 -0.55 8.37 8.56 2kf3A4 LEU 14 HA 0.04 0.13 0.48 -0.75 4.35 4.25 2kf3A4 LEU 14 HB2 -0.11 -0.03 -0.04 -0.04 1.64 1.42 2kf3A4 LEU 14 HB3 -0.17 -0.01 0.08 -0.04 1.64 1.49 2kf3A4 LEU 14 HG -0.09 -0.09 -0.24 -0.04 1.64 1.18 2kf3A4 LEU 14 HD13 -0.17 -0.04 -0.32 -0.04 0.93 0.35 2kf3A4 LEU 14 HD23 -0.24 -0.01 -0.23 -0.04 0.89 0.36 2kf3A4 GLN 15 H -0.14 1.20 0.11 -0.55 8.47 9.09 2kf3A4 GLN 15 HA -0.23 -0.01 0.38 -0.75 4.36 3.75 2kf3A4 GLN 15 HB2 -0.18 0.10 -0.02 -0.04 2.15 2.01 2kf3A4 GLN 15 HB3 -0.13 -0.04 0.01 -0.04 2.02 1.82 2kf3A4 GLN 15 HG2 -1.51 0.00 0.00 -0.04 2.40 0.85 2kf3A4 GLN 15 HG3 -0.54 -0.04 -0.00 -0.04 2.39 1.77 2kf3A4 GLN 15 HE21 -2.86 0.06 0.01 -0.04 6.97 4.14 2kf3A4 GLN 15 HE22 -0.53 -0.03 -0.01 -0.04 7.69 7.07 2kf3A4 THR 16 H -0.03 0.31 -0.62 -0.55 8.28 7.39 2kf3A4 THR 16 HA -0.07 0.08 0.74 -0.75 4.39 4.39 2kf3A4 THR 16 HB -0.27 0.04 0.09 -0.04 4.32 4.14 2kf3A4 THR 16 HG23 -0.50 -0.03 -0.01 -0.04 1.22 0.63 2kf3A4 TYR 17 H 0.01 0.56 0.11 -0.55 8.29 8.42 2kf3A4 TYR 17 HA 0.01 0.16 0.83 -0.75 4.56 4.81 2kf3A4 TYR 17 HB2 -0.34 0.14 0.12 -0.04 3.06 2.94 2kf3A4 TYR 17 HB3 -0.13 -0.06 0.16 -0.04 2.98 2.91 2kf3A4 TYR 17 HD2 -0.31 0.13 0.07 -0.04 7.15 7.00 2kf3A4 TYR 17 HE2 -0.12 -0.04 -0.03 -0.04 6.85 6.62 2kf3A4 HIS 18 H 0.10 0.32 -0.24 -0.55 8.41 8.05 2kf3A4 HIS 18 HA 0.08 0.04 0.30 -0.75 4.63 4.30 2kf3A4 HIS 18 HB2 0.06 0.04 -0.38 -0.04 3.26 2.94 2kf3A4 HIS 18 HB3 0.06 -0.08 0.19 -0.04 3.20 3.33 2kf3A4 HIS 18 HD2 0.09 -0.05 0.02 -0.04 6.97 6.98 2kf3A4 HIS 18 HE1 0.09 0.01 -0.01 -0.04 7.75 7.79 2kf3A4 LYS 19 H 0.10 0.10 -0.60 -0.55 8.42 7.46 2kf3A4 LYS 19 HA 0.09 0.07 0.75 -0.75 4.32 4.48 2kf3A4 LYS 19 HB2 0.11 -0.06 0.06 -0.04 1.87 1.93 2kf3A4 LYS 19 HB3 0.11 0.15 -0.16 -0.04 1.79 1.85 2kf3A4 LYS 19 HG2 0.06 -0.05 -0.11 -0.04 1.46 1.32 2kf3A4 LYS 19 HG3 0.28 0.08 -0.49 -0.04 1.46 1.28 2kf3A4 LYS 19 HD2 0.09 -0.03 -0.07 -0.04 1.69 1.64 2kf3A4 LYS 19 HD3 0.05 0.06 -0.02 -0.04 1.68 1.73 2kf3A4 LYS 19 HE2 -0.31 -0.01 -0.02 -0.04 2.99 2.61 2kf3A4 LYS 19 HE3 -0.52 -0.03 -0.10 -0.04 2.99 2.30 2kf3A4 LEU 20 H 0.06 0.11 0.10 -0.55 8.37 8.09 2kf3A4 LEU 20 HA -0.06 0.08 0.47 -0.75 4.35 4.08 2kf3A4 LEU 20 HB2 0.03 0.05 0.10 -0.04 1.64 1.77 2kf3A4 LEU 20 HB3 -0.21 -0.01 0.01 -0.04 1.64 1.38 2kf3A4 LEU 20 HG -0.28 0.01 -0.10 -0.04 1.64 1.23 2kf3A4 LEU 20 HD13 0.06 0.00 0.03 -0.04 0.93 0.98 2kf3A4 LEU 20 HD23 -0.21 -0.01 -0.15 -0.04 0.89 0.49 2kf3A4 PRO 21 HA -1.46 0.05 0.26 -0.51 4.44 2.78 2kf3A4 PRO 21 HB2 0.11 0.02 -0.11 -0.04 2.28 2.25 2kf3A4 PRO 21 HB3 -0.40 -0.03 -0.02 -0.04 2.02 1.53 2kf3A4 PRO 21 HG2 0.05 0.04 -0.06 -0.04 2.03 2.01 2kf3A4 PRO 21 HG3 -0.20 0.04 -0.04 -0.04 2.03 1.79 2kf3A4 PRO 21 HD2 -0.33 0.05 0.14 -0.04 3.68 3.50 2kf3A4 PRO 21 HD3 -0.05 0.24 0.21 -0.04 3.65 4.00 2kf3A4 ASP 22 H -0.44 0.10 0.08 -0.55 8.40 7.59 2kf3A4 ASP 22 HA 0.00 0.12 0.40 -0.75 4.63 4.40 2kf3A4 ASP 22 HB2 -0.03 0.04 0.25 -0.04 2.71 2.93 2kf3A4 ASP 22 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 2kf3A4 ASN 23 H 0.01 0.91 -0.19 -0.55 8.53 8.71 2kf3A4 ASN 23 HA -0.07 0.12 0.41 -0.75 4.76 4.47 2kf3A4 ASN 23 HB2 -0.15 0.02 0.25 -0.04 2.88 2.96 2kf3A4 ASN 23 HB3 -0.09 0.22 -0.05 -0.04 2.79 2.83 2kf3A4 ASN 23 HD21 -0.64 -0.07 -0.37 -0.04 7.03 5.92 2kf3A4 ASN 23 HD22 -0.11 0.16 -0.08 -0.04 7.74 7.67 2kf3A4 TYR 24 H 0.08 0.29 0.15 -0.55 8.29 8.25 2kf3A4 TYR 24 HA -0.05 0.21 1.00 -0.75 4.56 4.97 2kf3A4 TYR 24 HB2 -0.05 0.06 0.01 -0.04 3.06 3.04 2kf3A4 TYR 24 HB3 -0.02 0.02 -0.15 -0.04 2.98 2.79 2kf3A4 TYR 24 HD2 -0.06 -0.05 -0.30 -0.04 7.15 6.70 2kf3A4 TYR 24 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 2kf3A4 ILE 25 H -0.06 0.69 0.35 -0.55 8.25 8.68 2kf3A4 ILE 25 HA 0.01 0.17 1.04 -0.75 4.18 4.65 2kf3A4 ILE 25 HB -0.06 -0.07 0.06 -0.04 1.89 1.78 2kf3A4 ILE 25 HG12 -0.13 0.13 0.02 -0.04 1.49 1.48 2kf3A4 ILE 25 HG13 -0.17 -0.09 -0.08 -0.04 1.21 0.83 2kf3A4 ILE 25 HG23 -0.04 -0.01 -0.31 -0.04 0.93 0.53 2kf3A4 ILE 25 HD13 -0.10 0.01 -0.13 -0.04 0.88 0.61 2kf3A4 THR 26 H -0.01 0.14 0.18 -0.55 8.28 8.04 2kf3A4 THR 26 HA -0.01 -0.01 0.26 -0.75 4.39 3.88 2kf3A4 THR 26 HB -0.00 -0.11 -0.01 -0.04 4.32 4.16 2kf3A4 THR 26 HG23 0.03 0.15 -0.06 -0.04 1.22 1.31 2kf3A4 LYS 27 H -0.07 0.10 0.14 -0.55 8.42 8.03 2kf3A4 LYS 27 HA -0.39 0.15 0.41 -0.75 4.32 3.74 2kf3A4 LYS 27 HB2 -0.07 -0.04 0.12 -0.04 1.87 1.84 2kf3A4 LYS 27 HB3 -0.12 0.08 0.02 -0.04 1.79 1.73 2kf3A4 LYS 27 HG2 -0.29 0.08 0.01 -0.04 1.46 1.22 2kf3A4 LYS 27 HG3 -0.15 -0.08 0.02 -0.04 1.46 1.20 2kf3A4 LYS 27 HD2 -0.00 0.05 0.00 -0.04 1.69 1.70 2kf3A4 LYS 27 HD3 0.02 0.05 -0.03 -0.04 1.68 1.69 2kf3A4 LYS 27 HE2 0.01 -0.09 -0.01 -0.04 2.99 2.86 2kf3A4 LYS 27 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.96 2kf3A4 SER 28 H -0.06 -0.01 -0.14 -0.55 8.46 7.70 2kf3A4 SER 28 HA -0.02 0.10 0.33 -0.75 4.49 4.14 2kf3A4 SER 28 HB2 -0.02 0.08 -0.01 -0.04 3.95 3.96 2kf3A4 SER 28 HB3 -0.01 0.09 0.06 -0.04 3.93 4.03 2kf3A4 GLU 29 H -0.05 0.02 -0.26 -0.55 8.60 7.77 2kf3A4 GLU 29 HA -0.03 0.08 0.41 -0.75 4.29 4.00 2kf3A4 GLU 29 HB2 -0.06 0.03 0.02 -0.04 2.09 2.04 2kf3A4 GLU 29 HB3 -0.03 0.09 -0.00 -0.04 1.99 2.00 2kf3A4 GLU 29 HG2 -0.01 0.09 0.01 -0.04 2.34 2.39 2kf3A4 GLU 29 HG3 -0.02 -0.15 0.03 -0.04 2.34 2.16 2kf3A4 ALA 30 H -0.17 0.46 -0.19 -0.55 8.40 7.96 2kf3A4 ALA 30 HA -0.21 0.04 0.24 -0.75 4.34 3.66 2kf3A4 ALA 30 HB3 -0.77 -0.02 0.03 -0.04 1.41 0.61 2kf3A4 GLN 31 H -0.13 1.03 -0.23 -0.55 8.47 8.59 2kf3A4 GLN 31 HA 0.22 -0.10 0.45 -0.75 4.36 4.17 2kf3A4 GLN 31 HB2 0.02 0.17 0.19 -0.04 2.15 2.49 2kf3A4 GLN 31 HB3 0.09 -0.03 -0.00 -0.04 2.02 2.03 2kf3A4 GLN 31 HG2 0.21 -0.04 -0.00 -0.04 2.40 2.53 2kf3A4 GLN 31 HG3 0.06 -0.05 0.01 -0.04 2.39 2.38 2kf3A4 GLN 31 HE21 0.12 -0.01 -0.06 -0.04 6.97 6.97 2kf3A4 GLN 31 HE22 0.03 -0.06 -0.10 -0.04 7.69 7.53 2kf3A4 ALA 32 H 0.01 0.58 0.12 -0.55 8.40 8.56 2kf3A4 ALA 32 HA 0.04 -0.00 0.46 -0.75 4.34 4.08 2kf3A4 ALA 32 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 2kf3A4 LEU 33 H 0.01 0.74 -0.34 -0.55 8.37 8.23 2kf3A4 LEU 33 HA 0.03 -0.03 0.34 -0.75 4.35 3.93 2kf3A4 LEU 33 HB2 -0.01 -0.04 -0.09 -0.04 1.64 1.45 2kf3A4 LEU 33 HB3 0.02 0.15 -0.01 -0.04 1.64 1.76 2kf3A4 LEU 33 HG 0.04 -0.01 -0.07 -0.04 1.64 1.57 2kf3A4 LEU 33 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 2kf3A4 LEU 33 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 2kf3A4 GLY 34 H 0.10 0.27 -0.40 -0.55 8.43 7.85 2kf3A4 GLY 34 HA2 0.10 0.02 0.25 -0.51 4.01 3.87 2kf3A4 GLY 34 HA3 0.09 0.11 0.87 -0.51 4.01 4.57 2kf3A4 TRP 35 H 0.27 0.29 0.29 -0.55 7.97 8.27 2kf3A4 TRP 35 HA 0.04 0.06 0.60 -0.75 4.62 4.56 2kf3A4 TRP 35 HB2 0.03 0.15 -0.25 -0.04 3.23 3.12 2kf3A4 TRP 35 HB3 0.04 -0.08 -0.09 -0.04 3.23 3.06 2kf3A4 TRP 35 HD1 0.04 0.03 -0.10 -0.04 7.22 7.15 2kf3A4 TRP 35 HE1 0.06 1.19 0.15 -0.04 10.20 11.56 2kf3A4 TRP 35 HE3 0.07 -0.01 -0.10 -0.04 7.59 7.51 2kf3A4 TRP 35 HZ2 -0.13 0.02 -0.02 -0.04 7.44 7.27 2kf3A4 TRP 35 HZ3 0.11 -0.02 -0.03 -0.04 7.13 7.14 2kf3A4 TRP 35 HH2 -0.05 -0.04 -0.00 -0.04 7.19 7.06 2kf3A4 VAL 36 H -0.37 0.09 0.15 -0.55 8.24 7.56 2kf3A4 VAL 36 HA -0.07 0.17 0.81 -0.75 4.13 4.29 2kf3A4 VAL 36 HB -0.10 -0.03 -0.01 -0.04 2.12 1.94 2kf3A4 VAL 36 HG13 -0.09 -0.02 -0.25 -0.04 0.97 0.57 2kf3A4 VAL 36 HG23 0.00 0.09 -0.22 -0.04 0.95 0.79 2kf3A4 ALA 37 H -0.13 0.23 0.09 -0.55 8.40 8.04 2kf3A4 ALA 37 HA -0.38 0.07 0.44 -0.75 4.34 3.72 2kf3A4 ALA 37 HB3 -0.12 0.02 0.11 -0.04 1.41 1.38 2kf3A4 SER 38 H -0.13 0.10 -0.10 -0.55 8.46 7.78 2kf3A4 SER 38 HA -0.14 0.10 0.37 -0.75 4.49 4.07 2kf3A4 SER 38 HB2 -0.08 0.05 0.15 -0.04 3.95 4.03 2kf3A4 SER 38 HB3 -0.08 -0.02 0.11 -0.04 3.93 3.89 2kf3A4 LYS 39 H -0.27 0.90 -0.37 -0.55 8.42 8.12 2kf3A4 LYS 39 HA -0.12 0.04 0.37 -0.75 4.32 3.85 2kf3A4 LYS 39 HB2 -0.09 0.22 -0.08 -0.04 1.87 1.88 2kf3A4 LYS 39 HB3 -0.15 -0.08 -0.12 -0.04 1.79 1.39 2kf3A4 LYS 39 HG2 -0.05 -0.11 -0.23 -0.04 1.46 1.03 2kf3A4 LYS 39 HG3 -0.05 0.02 0.01 -0.04 1.46 1.40 2kf3A4 LYS 39 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 2kf3A4 LYS 39 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 2kf3A4 LYS 39 HE2 0.02 -0.10 -0.03 -0.04 2.99 2.84 2kf3A4 LYS 39 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2kf3A4 GLY 40 H -0.41 0.83 0.28 -0.55 8.43 8.59 2kf3A4 GLY 40 HA2 -0.77 -0.05 0.41 -0.51 4.01 3.09 2kf3A4 GLY 40 HA3 -0.38 0.01 0.52 -0.51 4.01 3.65 2kf3A4 ASN 41 H -0.25 -0.03 0.04 -0.55 8.53 7.75 2kf3A4 ASN 41 HA 0.14 0.11 0.44 -0.75 4.76 4.70 2kf3A4 ASN 41 HB2 0.20 -0.02 -0.04 -0.04 2.88 2.98 2kf3A4 ASN 41 HB3 0.08 0.03 0.06 -0.04 2.79 2.93 2kf3A4 ASN 41 HD21 0.33 0.05 -0.06 -0.04 7.03 7.31 2kf3A4 ASN 41 HD22 0.13 0.02 0.28 -0.04 7.74 8.13 2kf3A4 LEU 42 H 0.20 -0.06 0.10 -0.55 8.37 8.06 2kf3A4 LEU 42 HA 0.20 0.11 0.34 -0.75 4.35 4.25 2kf3A4 LEU 42 HB2 0.29 0.24 -0.15 -0.04 1.64 1.98 2kf3A4 LEU 42 HB3 0.22 -0.08 -0.04 -0.04 1.64 1.71 2kf3A4 LEU 42 HG 0.05 0.11 -0.38 -0.04 1.64 1.38 2kf3A4 LEU 42 HD13 -0.12 -0.02 -0.16 -0.04 0.93 0.59 2kf3A4 LEU 42 HD23 -0.74 0.01 -0.15 -0.04 0.89 -0.04 2kf3A4 ALA 43 H 0.25 0.20 0.14 -0.55 8.40 8.45 2kf3A4 ALA 43 HA 0.14 0.22 0.27 -0.75 4.34 4.21 2kf3A4 ALA 43 HB3 0.12 -0.02 0.17 -0.04 1.41 1.64 2kf3A4 ASP 44 H 0.12 -0.20 -0.55 -0.55 8.40 7.22 2kf3A4 ASP 44 HA 0.05 0.16 0.49 -0.75 4.63 4.58 2kf3A4 ASP 44 HB2 0.06 0.11 -0.03 -0.04 2.71 2.81 2kf3A4 ASP 44 HB3 0.06 0.03 0.04 -0.04 2.70 2.79 2kf3A4 VAL 45 H 0.10 -0.05 -0.09 -0.55 8.24 7.66 2kf3A4 VAL 45 HA 0.05 0.12 0.43 -0.75 4.13 3.97 2kf3A4 VAL 45 HB 0.06 0.06 0.02 -0.04 2.12 2.21 2kf3A4 VAL 45 HG13 0.08 0.00 -0.06 -0.04 0.97 0.95 2kf3A4 VAL 45 HG23 0.13 -0.04 -0.22 -0.04 0.95 0.78 2kf3A4 ALA 46 H 0.06 0.16 -0.78 -0.55 8.40 7.29 2kf3A4 ALA 46 HA 0.01 0.14 0.47 -0.75 4.34 4.21 2kf3A4 ALA 46 HB3 -0.01 -0.02 -0.13 -0.04 1.41 1.20 2kf3A4 PRO 47 HA 0.04 0.05 0.52 -0.51 4.44 4.54 2kf3A4 PRO 47 HB2 0.01 -0.02 0.09 -0.04 2.28 2.32 2kf3A4 PRO 47 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 2kf3A4 PRO 47 HG2 0.02 -0.04 0.06 -0.04 2.03 2.03 2kf3A4 PRO 47 HG3 0.03 0.21 0.16 -0.04 2.03 2.39 2kf3A4 PRO 47 HD2 0.01 0.06 -0.01 -0.04 3.68 3.70 2kf3A4 PRO 47 HD3 0.03 0.19 -0.39 -0.04 3.65 3.44 2kf3A4 GLY 48 H 0.02 0.10 0.28 -0.55 8.43 8.29 2kf3A4 GLY 48 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.83 2kf3A4 GLY 48 HA3 -0.02 0.05 0.54 -0.51 4.01 4.07 2kf3A4 LYS 49 H 0.07 0.13 0.04 -0.55 8.42 8.10 2kf3A4 LYS 49 HA -0.11 0.18 0.74 -0.75 4.32 4.38 2kf3A4 LYS 49 HB2 -0.03 0.08 -0.13 -0.04 1.87 1.75 2kf3A4 LYS 49 HB3 -0.10 -0.09 -0.01 -0.04 1.79 1.56 2kf3A4 LYS 49 HG2 -0.02 0.02 -1.28 -0.04 1.46 0.15 2kf3A4 LYS 49 HG3 -0.03 -0.08 -0.34 -0.04 1.46 0.97 2kf3A4 LYS 49 HD2 -0.05 -0.13 -0.11 -0.04 1.69 1.36 2kf3A4 LYS 49 HD3 -0.08 0.02 0.19 -0.04 1.68 1.76 2kf3A4 LYS 49 HE2 -0.02 0.13 -0.14 -0.04 2.99 2.91 2kf3A4 LYS 49 HE3 -0.03 -0.10 -0.02 -0.04 2.99 2.80 2kf3A4 SER 50 H -0.28 0.55 0.29 -0.55 8.46 8.47 2kf3A4 SER 50 HA -0.37 0.08 0.61 -0.75 4.49 4.06 2kf3A4 SER 50 HB2 -0.93 0.07 -0.10 -0.04 3.95 2.95 2kf3A4 SER 50 HB3 -0.31 -0.10 -0.03 -0.04 3.93 3.45 2kf3A4 ILE 51 H -0.30 0.10 0.11 -0.55 8.25 7.61 2kf3A4 ILE 51 HA -0.18 0.34 0.70 -0.75 4.18 4.29 2kf3A4 ILE 51 HB -0.18 -0.08 0.15 -0.04 1.89 1.75 2kf3A4 ILE 51 HG12 -0.35 -0.03 -0.03 -0.04 1.49 1.04 2kf3A4 ILE 51 HG13 -0.36 -0.01 -0.00 -0.04 1.21 0.80 2kf3A4 ILE 51 HG23 -0.25 -0.01 -0.11 -0.04 0.93 0.51 2kf3A4 ILE 51 HD13 -0.72 0.03 -0.08 -0.04 0.88 0.07 2kf3A4 GLY 52 H 0.03 0.97 0.27 -0.55 8.43 9.16 2kf3A4 GLY 52 HA2 0.17 -0.05 0.41 -0.51 4.01 4.02 2kf3A4 GLY 52 HA3 0.33 0.08 0.45 -0.51 4.01 4.35 2kf3A4 GLY 53 H 0.23 0.58 0.28 -0.55 8.43 8.97 2kf3A4 GLY 53 HA2 0.20 0.08 0.36 -0.51 4.01 4.14 2kf3A4 GLY 53 HA3 0.11 0.19 0.86 -0.51 4.01 4.65 2kf3A4 ASP 54 H 0.08 -0.05 0.00 -0.55 8.40 7.89 2kf3A4 ASP 54 HA 0.03 0.15 0.49 -0.75 4.63 4.54 2kf3A4 ASP 54 HB2 0.03 0.08 0.13 -0.04 2.71 2.91 2kf3A4 ASP 54 HB3 0.00 0.06 0.26 -0.04 2.70 2.98 2kf3A4 ILE 55 H 0.01 0.14 0.22 -0.55 8.25 8.07 2kf3A4 ILE 55 HA 0.03 0.26 1.11 -0.75 4.18 4.83 2kf3A4 ILE 55 HB 0.00 -0.06 0.12 -0.04 1.89 1.92 2kf3A4 ILE 55 HG12 0.02 0.03 -0.04 -0.04 1.49 1.46 2kf3A4 ILE 55 HG13 0.02 0.22 -0.39 -0.04 1.21 1.02 2kf3A4 ILE 55 HG23 0.04 0.03 -0.06 -0.04 0.93 0.90 2kf3A4 ILE 55 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 2kf3A4 PHE 56 H 0.18 0.88 0.22 -0.55 8.34 9.06 2kf3A4 PHE 56 HA -0.02 0.16 0.82 -0.75 4.62 4.83 2kf3A4 PHE 56 HB2 0.01 -0.04 -0.24 -0.04 3.15 2.83 2kf3A4 PHE 56 HB3 0.01 -0.01 -0.02 -0.04 3.06 3.00 2kf3A4 PHE 56 HD2 -0.05 -0.14 -0.16 -0.04 7.28 6.89 2kf3A4 PHE 56 HE2 -0.27 -0.02 -0.23 -0.04 7.38 6.81 2kf3A4 PHE 56 HZ -0.10 0.13 -0.19 -0.04 7.32 7.12 2kf3A4 SER 57 H -0.16 0.30 -0.01 -0.55 8.46 8.04 2kf3A4 SER 57 HA 0.06 0.10 0.34 -0.75 4.49 4.23 2kf3A4 SER 57 HB2 -0.04 0.06 0.19 -0.04 3.95 4.12 2kf3A4 SER 57 HB3 -0.03 0.05 0.11 -0.04 3.93 4.01 2kf3A4 ASN 58 H 0.33 1.17 -0.50 -0.55 8.53 8.98 2kf3A4 ASN 58 HA 0.21 -0.01 0.20 -0.75 4.76 4.41 2kf3A4 ASN 58 HB2 -0.03 0.07 -0.02 -0.04 2.88 2.87 2kf3A4 ASN 58 HB3 0.03 0.14 -0.12 -0.04 2.79 2.80 2kf3A4 ASN 58 HD21 -0.02 0.07 0.05 -0.04 7.03 7.09 2kf3A4 ASN 58 HD22 -0.07 0.02 0.12 -0.04 7.74 7.76 2kf3A4 ARG 59 H -0.12 -0.04 -0.82 -0.55 8.46 6.93 2kf3A4 ARG 59 HA -0.02 0.15 0.36 -0.75 4.34 4.07 2kf3A4 ARG 59 HB2 -0.27 -0.09 0.02 -0.04 1.90 1.52 2kf3A4 ARG 59 HB3 -0.09 0.05 0.17 -0.04 1.80 1.88 2kf3A4 ARG 59 HG2 -0.07 0.06 0.02 -0.04 1.67 1.64 2kf3A4 ARG 59 HG3 -0.13 0.00 -0.04 -0.04 1.67 1.47 2kf3A4 ARG 59 HD2 -0.16 0.00 0.02 -0.04 3.22 3.04 2kf3A4 ARG 59 HD3 -0.09 0.03 0.02 -0.04 3.22 3.14 2kf3A4 GLU 60 H 0.06 0.78 -0.40 -0.55 8.60 8.49 2kf3A4 GLU 60 HA 0.05 0.19 0.61 -0.75 4.29 4.38 2kf3A4 GLU 60 HB2 0.15 -0.19 -0.24 -0.04 2.09 1.78 2kf3A4 GLU 60 HB3 0.09 0.09 -0.10 -0.04 1.99 2.03 2kf3A4 GLU 60 HG2 0.10 0.13 0.05 -0.04 2.34 2.58 2kf3A4 GLU 60 HG3 0.26 -0.13 -0.52 -0.04 2.34 1.91 2kf3A4 GLY 61 H -0.01 0.15 0.22 -0.55 8.43 8.24 2kf3A4 GLY 61 HA2 -0.05 0.04 0.38 -0.51 4.01 3.87 2kf3A4 GLY 61 HA3 -0.02 0.15 0.55 -0.51 4.01 4.18 2kf3A4 LYS 62 H -0.13 -0.05 -0.14 -0.55 8.42 7.54 2kf3A4 LYS 62 HA -0.08 0.25 0.73 -0.75 4.32 4.47 2kf3A4 LYS 62 HB2 -0.15 -0.09 -0.12 -0.04 1.87 1.46 2kf3A4 LYS 62 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.73 2kf3A4 LYS 62 HG2 0.02 0.09 -0.27 -0.04 1.46 1.26 2kf3A4 LYS 62 HG3 0.03 -0.06 -0.32 -0.04 1.46 1.08 2kf3A4 LYS 62 HD2 0.24 -0.04 -0.13 -0.04 1.69 1.72 2kf3A4 LYS 62 HD3 0.09 -0.05 -0.01 -0.04 1.68 1.67 2kf3A4 LYS 62 HE2 0.09 0.16 0.13 -0.04 2.99 3.33 2kf3A4 LYS 62 HE3 0.08 -0.07 -0.03 -0.04 2.99 2.93 2kf3A4 LEU 63 H -0.32 0.03 -0.12 -0.55 8.37 7.41 2kf3A4 LEU 63 HA -0.78 0.24 0.79 -0.75 4.35 3.84 2kf3A4 LEU 63 HB2 -1.04 -0.08 -0.04 -0.04 1.64 0.44 2kf3A4 LEU 63 HB3 -2.42 0.07 -0.06 -0.04 1.64 -0.81 2kf3A4 LEU 63 HG -1.09 0.05 -0.77 -0.04 1.64 -0.21 2kf3A4 LEU 63 HD13 -0.95 -0.03 -0.12 -0.04 0.93 -0.22 2kf3A4 LEU 63 HD23 -2.28 0.00 -0.13 -0.04 0.89 -1.56 2kf3A4 PRO 64 HA 0.02 0.03 0.37 -0.51 4.44 4.36 2kf3A4 PRO 64 HB2 0.15 0.09 -0.02 -0.04 2.28 2.46 2kf3A4 PRO 64 HB3 0.10 0.04 0.06 -0.04 2.02 2.18 2kf3A4 PRO 64 HG2 0.36 -0.03 0.06 -0.04 2.03 2.38 2kf3A4 PRO 64 HG3 0.19 0.05 0.03 -0.04 2.03 2.27 2kf3A4 PRO 64 HD2 -0.61 0.03 0.14 -0.04 3.68 3.21 2kf3A4 PRO 64 HD3 -0.25 0.19 0.09 -0.04 3.65 3.64 2kf3A4 GLY 65 H 0.05 0.09 0.16 -0.55 8.43 8.18 2kf3A4 GLY 65 HA2 0.17 0.14 0.63 -0.51 4.01 4.45 2kf3A4 GLY 65 HA3 0.07 0.01 0.30 -0.51 4.01 3.88 2kf3A4 LYS 66 H 0.06 0.20 0.08 -0.55 8.42 8.20 2kf3A4 LYS 66 HA 0.03 0.04 0.31 -0.75 4.32 3.95 2kf3A4 LYS 66 HB2 0.03 0.22 0.11 -0.04 1.87 2.19 2kf3A4 LYS 66 HB3 0.02 -0.07 -0.37 -0.04 1.79 1.33 2kf3A4 LYS 66 HG2 0.01 -0.05 -0.63 -0.04 1.46 0.74 2kf3A4 LYS 66 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 2kf3A4 LYS 66 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 2kf3A4 LYS 66 HD3 -0.01 -0.01 -0.18 -0.04 1.68 1.45 2kf3A4 LYS 66 HE2 -0.00 -0.02 -0.24 -0.04 2.99 2.68 2kf3A4 LYS 66 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.83 2kf3A4 SER 67 H 0.02 0.19 0.04 -0.55 8.46 8.15 2kf3A4 SER 67 HA 0.01 0.06 0.43 -0.75 4.49 4.24 2kf3A4 SER 67 HB2 0.01 0.03 0.17 -0.04 3.95 4.11 2kf3A4 SER 67 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 2kf3A4 GLY 68 H 0.01 0.90 -0.00 -0.55 8.43 8.79 2kf3A4 GLY 68 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 2kf3A4 GLY 68 HA3 -0.00 0.14 0.66 -0.51 4.01 4.30 2kf3A4 ARG 69 H -0.00 0.26 0.24 -0.55 8.46 8.41 2kf3A4 ARG 69 HA -0.05 0.09 0.42 -0.75 4.34 4.04 2kf3A4 ARG 69 HB2 -0.08 0.05 0.10 -0.04 1.90 1.93 2kf3A4 ARG 69 HB3 -0.01 -0.04 -0.51 -0.04 1.80 1.20 2kf3A4 ARG 69 HG2 0.01 -0.05 -0.51 -0.04 1.67 1.08 2kf3A4 ARG 69 HG3 -0.25 -0.11 -0.03 -0.04 1.67 1.24 2kf3A4 ARG 69 HD2 0.04 -0.05 -0.44 -0.04 3.22 2.74 2kf3A4 ARG 69 HD3 0.19 0.10 -0.03 -0.04 3.22 3.43 2kf3A4 THR 70 H -0.17 0.13 0.25 -0.55 8.28 7.95 2kf3A4 THR 70 HA 0.02 0.18 0.81 -0.75 4.39 4.64 2kf3A4 THR 70 HB -0.06 0.00 0.00 -0.04 4.32 4.22 2kf3A4 THR 70 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 2kf3A4 TRP 71 H 0.15 0.20 0.17 -0.55 7.97 7.94 2kf3A4 TRP 71 HA -0.14 0.19 1.03 -0.75 4.62 4.95 2kf3A4 TRP 71 HB2 -0.03 0.05 0.14 -0.04 3.23 3.35 2kf3A4 TRP 71 HB3 -0.08 -0.03 0.01 -0.04 3.23 3.10 2kf3A4 TRP 71 HD1 -0.09 -0.02 -0.20 -0.04 7.22 6.87 2kf3A4 TRP 71 HE1 -0.19 0.58 -0.07 -0.04 10.20 10.48 2kf3A4 TRP 71 HE3 -0.27 0.07 -0.22 -0.04 7.59 7.13 2kf3A4 TRP 71 HZ2 -0.55 0.05 -0.02 -0.04 7.44 6.87 2kf3A4 TRP 71 HZ3 -0.14 0.11 -0.78 -0.04 7.13 6.27 2kf3A4 TRP 71 HH2 -0.55 -0.03 -0.22 -0.04 7.19 6.36 2kf3A4 ARG 72 H -0.12 0.67 0.35 -0.55 8.46 8.80 2kf3A4 ARG 72 HA -0.04 -0.10 1.00 -0.75 4.34 4.46 2kf3A4 ARG 72 HB2 -1.10 0.01 0.06 -0.04 1.90 0.84 2kf3A4 ARG 72 HB3 -0.21 0.18 0.11 -0.04 1.80 1.83 2kf3A4 ARG 72 HG2 -0.03 0.12 -0.01 -0.04 1.67 1.71 2kf3A4 ARG 72 HG3 -0.11 -0.24 -0.57 -0.04 1.67 0.71 2kf3A4 ARG 72 HD2 -0.02 -0.02 -0.14 -0.04 3.22 3.01 2kf3A4 ARG 72 HD3 0.15 0.01 -0.05 -0.04 3.22 3.29 2kf3A4 GLU 73 H 0.02 0.12 -0.03 -0.55 8.60 8.15 2kf3A4 GLU 73 HA 0.14 0.35 1.03 -0.75 4.29 5.06 2kf3A4 GLU 73 HB2 0.37 0.04 0.02 -0.04 2.09 2.47 2kf3A4 GLU 73 HB3 0.42 -0.04 -0.16 -0.04 1.99 2.17 2kf3A4 GLU 73 HG2 0.24 -0.02 -0.16 -0.04 2.34 2.35 2kf3A4 GLU 73 HG3 0.21 -0.10 -0.33 -0.04 2.34 2.08 2kf3A4 ALA 74 H 0.30 0.33 0.24 -0.55 8.40 8.73 2kf3A4 ALA 74 HA 0.23 -0.04 0.72 -0.75 4.34 4.49 2kf3A4 ALA 74 HB3 -0.04 0.05 -0.04 -0.04 1.41 1.33 2kf3A4 ASP 75 H 0.25 0.82 0.39 -0.55 8.40 9.31 2kf3A4 ASP 75 HA 0.09 0.02 0.50 -0.75 4.63 4.49 2kf3A4 ASP 75 HB2 0.04 0.13 0.20 -0.04 2.71 3.04 2kf3A4 ASP 75 HB3 0.01 0.03 -0.08 -0.04 2.70 2.62 2kf3A4 ILE 76 H 0.08 0.40 0.24 -0.55 8.25 8.42 2kf3A4 ILE 76 HA 0.19 0.19 0.78 -0.75 4.18 4.59 2kf3A4 ILE 76 HB 0.10 -0.05 -0.30 -0.04 1.89 1.60 2kf3A4 ILE 76 HG12 0.12 0.01 -0.44 -0.04 1.49 1.13 2kf3A4 ILE 76 HG13 0.13 -0.07 -0.42 -0.04 1.21 0.82 2kf3A4 ILE 76 HG23 0.28 -0.00 -0.03 -0.04 0.93 1.14 2kf3A4 ILE 76 HD13 0.14 0.02 -0.24 -0.04 0.88 0.76 2kf3A4 ASN 77 H 0.12 0.81 0.30 -0.55 8.53 9.22 2kf3A4 ASN 77 HA 0.06 -0.00 0.36 -0.75 4.76 4.43 2kf3A4 ASN 77 HB2 0.09 0.10 -0.21 -0.04 2.88 2.82 2kf3A4 ASN 77 HB3 0.06 0.00 0.22 -0.04 2.79 3.04 2kf3A4 ASN 77 HD21 0.16 -0.00 -0.07 -0.04 7.03 7.08 2kf3A4 ASN 77 HD22 0.24 -0.04 0.02 -0.04 7.74 7.92 2kf3A4 TYR 78 H 0.11 0.13 0.03 -0.55 8.29 8.00 2kf3A4 TYR 78 HA 0.00 0.20 0.82 -0.75 4.56 4.82 2kf3A4 TYR 78 HB2 -0.02 0.01 -0.22 -0.04 3.06 2.79 2kf3A4 TYR 78 HB3 -0.06 0.00 -0.13 -0.04 2.98 2.74 2kf3A4 TYR 78 HD2 -0.04 0.18 -0.06 -0.04 7.15 7.19 2kf3A4 TYR 78 HE2 0.01 0.03 -0.14 -0.04 6.85 6.72 2kf3A4 THR 79 H -1.38 0.10 -0.01 -0.55 8.28 6.45 2kf3A4 THR 79 HA -0.36 0.18 0.74 -0.75 4.39 4.20 2kf3A4 THR 79 HB -0.20 0.04 0.04 -0.04 4.32 4.17 2kf3A4 THR 79 HG23 -0.14 0.06 -0.30 -0.04 1.22 0.81 2kf3A4 SER 80 H -0.45 0.19 0.10 -0.55 8.46 7.75 2kf3A4 SER 80 HA -0.09 0.06 0.75 -0.75 4.49 4.46 2kf3A4 SER 80 HB2 -0.06 0.08 0.08 -0.04 3.95 4.01 2kf3A4 SER 80 HB3 -0.11 -0.03 0.02 -0.04 3.93 3.77 2kf3A4 GLY 81 H 0.49 0.11 0.03 -0.55 8.43 8.52 2kf3A4 GLY 81 HA2 0.18 0.04 0.39 -0.51 4.01 4.11 2kf3A4 GLY 81 HA3 0.21 0.09 0.71 -0.51 4.01 4.52 2kf3A4 PHE 82 H 0.40 0.20 0.17 -0.55 8.34 8.56 2kf3A4 PHE 82 HA 0.13 0.19 0.76 -0.75 4.62 4.95 2kf3A4 PHE 82 HB2 0.06 0.12 -0.08 -0.04 3.15 3.21 2kf3A4 PHE 82 HB3 0.08 0.06 0.06 -0.04 3.06 3.22 2kf3A4 PHE 82 HD2 0.04 0.26 0.11 -0.04 7.28 7.65 2kf3A4 PHE 82 HE2 -0.31 -0.01 0.04 -0.04 7.38 7.05 2kf3A4 PHE 82 HZ 0.04 -0.02 0.03 -0.04 7.32 7.33 2kf3A4 ARG 83 H -1.84 0.09 0.13 -0.55 8.46 6.28 2kf3A4 ARG 83 HA -0.19 0.08 0.49 -0.75 4.34 3.97 2kf3A4 ARG 83 HB2 -0.13 0.07 0.12 -0.04 1.90 1.92 2kf3A4 ARG 83 HB3 -0.10 -0.05 0.21 -0.04 1.80 1.83 2kf3A4 ARG 83 HG2 -0.52 -0.02 0.04 -0.04 1.67 1.13 2kf3A4 ARG 83 HG3 -1.20 0.03 0.10 -0.04 1.67 0.55 2kf3A4 ARG 83 HD2 -0.10 -0.03 0.03 -0.04 3.22 3.08 2kf3A4 ARG 83 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2kf3A4 ASN 84 H 0.02 0.16 0.15 -0.55 8.53 8.32 2kf3A4 ASN 84 HA 0.11 0.13 0.42 -0.75 4.76 4.67 2kf3A4 ASN 84 HB2 0.06 -0.18 0.27 -0.04 2.88 2.98 2kf3A4 ASN 84 HB3 0.10 0.24 0.03 -0.04 2.79 3.12 2kf3A4 ASN 84 HD21 0.12 0.04 0.05 -0.04 7.03 7.20 2kf3A4 ASN 84 HD22 0.10 0.41 0.09 -0.04 7.74 8.30 2kf3A4 SER 85 H 0.01 0.21 0.16 -0.55 8.46 8.30 2kf3A4 SER 85 HA -0.06 0.16 0.65 -0.75 4.49 4.48 2kf3A4 SER 85 HB2 -0.06 -0.21 -0.17 -0.04 3.95 3.47 2kf3A4 SER 85 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 2kf3A4 ASP 86 H -0.02 0.07 -0.05 -0.55 8.40 7.85 2kf3A4 ASP 86 HA -0.11 0.18 0.70 -0.75 4.63 4.65 2kf3A4 ASP 86 HB2 0.01 -0.02 0.18 -0.04 2.71 2.84 2kf3A4 ASP 86 HB3 0.04 0.10 0.07 -0.04 2.70 2.87 2kf3A4 ARG 87 H -0.18 0.36 0.22 -0.55 8.46 8.31 2kf3A4 ARG 87 HA 0.02 0.22 0.81 -0.75 4.34 4.63 2kf3A4 ARG 87 HB2 -0.46 -0.12 -0.07 -0.04 1.90 1.21 2kf3A4 ARG 87 HB3 -0.05 0.01 -0.09 -0.04 1.80 1.63 2kf3A4 ARG 87 HG2 -0.19 0.02 -1.01 -0.04 1.67 0.46 2kf3A4 ARG 87 HG3 -0.62 -0.02 -0.24 -0.04 1.67 0.75 2kf3A4 ARG 87 HD2 0.20 -0.06 -0.17 -0.04 3.22 3.15 2kf3A4 ARG 87 HD3 0.08 0.15 -0.17 -0.04 3.22 3.24 2kf3A4 ILE 88 H 0.14 0.67 0.27 -0.55 8.25 8.78 2kf3A4 ILE 88 HA 0.19 0.17 1.18 -0.75 4.18 4.97 2kf3A4 ILE 88 HB 0.15 -0.08 -0.07 -0.04 1.89 1.84 2kf3A4 ILE 88 HG12 0.23 0.10 -0.12 -0.04 1.49 1.67 2kf3A4 ILE 88 HG13 0.17 -0.04 0.01 -0.04 1.21 1.31 2kf3A4 ILE 88 HG23 0.10 0.04 -0.07 -0.04 0.93 0.96 2kf3A4 ILE 88 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 2kf3A4 LEU 89 H 0.34 1.08 0.44 -0.55 8.37 9.67 2kf3A4 LEU 89 HA 0.21 0.23 1.05 -0.75 4.35 5.09 2kf3A4 LEU 89 HB2 0.01 -0.00 0.04 -0.04 1.64 1.64 2kf3A4 LEU 89 HB3 -0.19 -0.01 -0.06 -0.04 1.64 1.34 2kf3A4 LEU 89 HG -0.61 0.00 -0.16 -0.04 1.64 0.84 2kf3A4 LEU 89 HD13 -0.29 -0.02 -0.16 -0.04 0.93 0.42 2kf3A4 LEU 89 HD23 0.24 -0.02 -0.35 -0.04 0.89 0.72 2kf3A4 TYR 90 H -0.17 0.59 0.29 -0.55 8.29 8.45 2kf3A4 TYR 90 HA 0.09 0.27 1.16 -0.75 4.56 5.33 2kf3A4 TYR 90 HB2 -0.12 0.09 -0.07 -0.04 3.06 2.92 2kf3A4 TYR 90 HB3 -0.05 -0.02 -0.06 -0.04 2.98 2.81 2kf3A4 TYR 90 HD2 0.01 -0.05 -0.25 -0.04 7.15 6.82 2kf3A4 TYR 90 HE2 0.01 0.01 -0.32 -0.04 6.85 6.50 2kf3A4 SER 91 H -0.47 0.73 0.36 -0.55 8.46 8.54 2kf3A4 SER 91 HA -1.56 0.16 0.92 -0.75 4.49 3.26 2kf3A4 SER 91 HB2 -1.92 0.08 0.16 -0.04 3.95 2.23 2kf3A4 SER 91 HB3 -2.76 0.07 0.12 -0.04 3.93 1.32 2kf3A4 SER 92 H -0.61 0.63 0.43 -0.55 8.46 8.36 2kf3A4 SER 92 HA -0.10 0.15 0.47 -0.75 4.49 4.24 2kf3A4 SER 92 HB2 -0.07 0.09 0.12 -0.04 3.95 4.05 2kf3A4 SER 92 HB3 -0.12 0.03 0.18 -0.04 3.93 3.97 2kf3A4 ASP 93 H -0.33 -0.00 -0.26 -0.55 8.40 7.26 2kf3A4 ASP 93 HA -0.01 0.20 0.53 -0.75 4.63 4.60 2kf3A4 ASP 93 HB2 -0.02 0.00 -0.00 -0.04 2.71 2.65 2kf3A4 ASP 93 HB3 -0.02 0.07 0.09 -0.04 2.70 2.80 2kf3A4 TRP 94 H -0.01 0.28 -0.80 -0.55 7.97 6.91 2kf3A4 TRP 94 HA -0.09 0.06 0.22 -0.75 4.62 4.06 2kf3A4 TRP 94 HB2 -0.05 0.04 -0.50 -0.04 3.23 2.67 2kf3A4 TRP 94 HB3 -0.03 -0.01 0.31 -0.04 3.23 3.46 2kf3A4 TRP 94 HD1 -0.10 0.03 -0.03 -0.04 7.22 7.08 2kf3A4 TRP 94 HE1 -0.27 0.06 0.02 -0.04 10.20 9.97 2kf3A4 TRP 94 HE3 -0.01 0.00 0.09 -0.04 7.59 7.63 2kf3A4 TRP 94 HZ2 -0.07 0.25 0.11 -0.04 7.44 7.68 2kf3A4 TRP 94 HZ3 -0.01 -0.03 0.03 -0.04 7.13 7.08 2kf3A4 TRP 94 HH2 -0.03 -0.01 0.01 -0.04 7.19 7.12 2kf3A4 LEU 95 H -0.15 -0.01 -0.11 -0.55 8.37 7.55 2kf3A4 LEU 95 HA 0.12 0.22 0.81 -0.75 4.35 4.74 2kf3A4 LEU 95 HB2 -0.06 -0.11 0.05 -0.04 1.64 1.48 2kf3A4 LEU 95 HB3 0.49 0.02 -0.03 -0.04 1.64 2.09 2kf3A4 LEU 95 HG 0.05 0.01 -0.42 -0.04 1.64 1.24 2kf3A4 LEU 95 HD13 0.10 0.00 -0.05 -0.04 0.93 0.94 2kf3A4 LEU 95 HD23 0.19 0.04 -0.07 -0.04 0.89 1.01 2kf3A4 ILE 96 H 0.14 0.06 0.20 -0.55 8.25 8.10 2kf3A4 ILE 96 HA 0.23 0.30 1.03 -0.75 4.18 4.99 2kf3A4 ILE 96 HB 0.03 -0.26 0.21 -0.04 1.89 1.82 2kf3A4 ILE 96 HG12 -0.14 0.04 -0.13 -0.04 1.49 1.22 2kf3A4 ILE 96 HG13 -0.16 0.03 -0.06 -0.04 1.21 0.98 2kf3A4 ILE 96 HG23 0.07 0.02 -0.12 -0.04 0.93 0.85 2kf3A4 ILE 96 HD13 -0.16 0.05 -0.24 -0.04 0.88 0.49 2kf3A4 TYR 97 H 0.49 1.08 0.46 -0.55 8.29 9.77 2kf3A4 TYR 97 HA 0.09 0.07 1.04 -0.75 4.56 5.01 2kf3A4 TYR 97 HB2 -0.12 0.02 0.09 -0.04 3.06 3.01 2kf3A4 TYR 97 HB3 -0.33 0.03 -0.05 -0.04 2.98 2.59 2kf3A4 TYR 97 HD2 -0.02 -0.08 -0.47 -0.04 7.15 6.54 2kf3A4 TYR 97 HE2 0.06 0.03 -0.08 -0.04 6.85 6.82 2kf3A4 LYS 98 H 0.16 0.81 0.42 -0.55 8.42 9.26 2kf3A4 LYS 98 HA 0.17 0.17 1.19 -0.75 4.32 5.10 2kf3A4 LYS 98 HB2 -0.03 -0.07 -0.01 -0.04 1.87 1.71 2kf3A4 LYS 98 HB3 -0.10 0.04 0.07 -0.04 1.79 1.77 2kf3A4 LYS 98 HG2 -0.45 -0.07 -0.04 -0.04 1.46 0.86 2kf3A4 LYS 98 HG3 -0.21 0.02 -0.34 -0.04 1.46 0.88 2kf3A4 LYS 98 HD2 -0.14 0.24 0.31 -0.04 1.69 2.06 2kf3A4 LYS 98 HD3 -0.02 -0.04 0.08 -0.04 1.68 1.66 2kf3A4 LYS 98 HE2 0.05 -0.07 -0.08 -0.04 2.99 2.85 2kf3A4 LYS 98 HE3 -0.58 -0.13 0.00 -0.04 2.99 2.25 2kf3A4 THR 99 H -0.20 0.66 0.45 -0.55 8.28 8.64 2kf3A4 THR 99 HA -0.46 0.15 0.86 -0.75 4.39 4.19 2kf3A4 THR 99 HB -2.20 0.21 0.03 -0.04 4.32 2.32 2kf3A4 THR 99 HG23 -0.59 -0.05 0.03 -0.04 1.22 0.56 2kf3A4 THR 100 H -0.29 -0.03 0.21 -0.55 8.28 7.62 2kf3A4 THR 100 HA -0.16 0.15 0.66 -0.75 4.39 4.29 2kf3A4 THR 100 HB -0.09 0.02 0.10 -0.04 4.32 4.30 2kf3A4 THR 100 HG23 -0.15 0.01 -0.22 -0.04 1.22 0.81 2kf3A4 ASP 101 H -0.22 -0.13 0.20 -0.55 8.40 7.71 2kf3A4 ASP 101 HA -0.07 0.28 0.93 -0.75 4.63 5.02 2kf3A4 ASP 101 HB2 -0.04 0.09 0.21 -0.04 2.71 2.93 2kf3A4 ASP 101 HB3 -0.06 0.09 0.05 -0.04 2.70 2.74 2kf3A4 ALA 102 H -0.22 0.33 -0.08 -0.55 8.40 7.87 2kf3A4 ALA 102 HA -0.36 0.07 0.29 -0.75 4.34 3.59 2kf3A4 ALA 102 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 2kf3A4 TYR 103 H -0.59 0.04 0.01 -0.55 8.29 7.20 2kf3A4 TYR 103 HA -0.26 0.01 0.22 -0.75 4.56 3.78 2kf3A4 TYR 103 HB2 0.09 0.27 0.09 -0.04 3.06 3.46 2kf3A4 TYR 103 HB3 0.17 -0.03 -0.01 -0.04 2.98 3.07 2kf3A4 TYR 103 HD2 0.09 0.16 -0.26 -0.04 7.15 7.11 2kf3A4 TYR 103 HE2 0.17 -0.01 -0.13 -0.04 6.85 6.85 2kf3A4 GLN 104 H -0.02 0.07 -1.30 -0.55 8.47 6.68 2kf3A4 GLN 104 HA 0.06 0.08 0.30 -0.75 4.36 4.04 2kf3A4 GLN 104 HB2 -0.03 -0.03 0.00 -0.04 2.15 2.05 2kf3A4 GLN 104 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 2kf3A4 GLN 104 HG2 0.03 -0.01 0.03 -0.04 2.40 2.40 2kf3A4 GLN 104 HG3 0.05 0.07 0.04 -0.04 2.39 2.50 2kf3A4 GLN 104 HE21 0.00 0.62 0.24 -0.04 6.97 7.79 2kf3A4 GLN 104 HE22 0.01 -0.09 0.10 -0.04 7.69 7.67 2kf3A4 THR 105 H -0.10 -0.13 -0.06 -0.55 8.28 7.44 2kf3A4 THR 105 HA 0.02 0.28 0.74 -0.75 4.39 4.68 2kf3A4 THR 105 HB -0.02 0.03 0.12 -0.04 4.32 4.41 2kf3A4 THR 105 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 2kf3A4 PHE 106 H 0.07 0.24 0.13 -0.55 8.34 8.23 2kf3A4 PHE 106 HA -0.06 0.06 0.63 -0.75 4.62 4.50 2kf3A4 PHE 106 HB2 -0.04 0.03 -0.32 -0.04 3.15 2.78 2kf3A4 PHE 106 HB3 0.02 0.02 -0.11 -0.04 3.06 2.94 2kf3A4 PHE 106 HD2 -0.05 0.11 -0.20 -0.04 7.28 7.11 2kf3A4 PHE 106 HE2 -0.10 -0.03 -0.32 -0.04 7.38 6.88 2kf3A4 PHE 106 HZ -0.18 -0.06 -0.23 -0.04 7.32 6.81 2kf3A4 THR 107 H 0.14 0.79 0.38 -0.55 8.28 9.04 2kf3A4 THR 107 HA -0.01 0.17 0.96 -0.75 4.39 4.75 2kf3A4 THR 107 HB -0.07 -0.02 0.08 -0.04 4.32 4.28 2kf3A4 THR 107 HG23 -0.07 0.04 -0.05 -0.04 1.22 1.11 2kf3A4 LYS 108 H -0.17 0.18 0.19 -0.55 8.42 8.06 2kf3A4 LYS 108 HA -0.50 0.03 0.89 -0.75 4.32 3.98 2kf3A4 LYS 108 HB2 -0.92 0.02 0.10 -0.04 1.87 1.02 2kf3A4 LYS 108 HB3 -0.27 0.03 0.15 -0.04 1.79 1.66 2kf3A4 LYS 108 HG2 -0.19 -0.02 -0.27 -0.04 1.46 0.94 2kf3A4 LYS 108 HG3 -0.51 0.06 0.12 -0.04 1.46 1.08 2kf3A4 LYS 108 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 2kf3A4 LYS 108 HD3 -0.12 0.02 -0.02 -0.04 1.68 1.52 2kf3A4 LYS 108 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2kf3A4 LYS 108 HE3 -0.03 -0.04 -0.15 -0.04 2.99 2.73 2kf3A4 ILE 109 H -0.12 0.33 0.33 -0.55 8.25 8.24 2kf3A4 ILE 109 HA -0.05 0.23 0.90 -0.75 4.18 4.51 2kf3A4 ILE 109 HB 0.03 -0.01 -0.01 -0.04 1.89 1.86 2kf3A4 ILE 109 HG12 0.01 0.00 -0.12 -0.04 1.49 1.34 2kf3A4 ILE 109 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.15 2kf3A4 ILE 109 HG23 -0.11 0.00 -0.16 -0.04 0.93 0.62 2kf3A4 ILE 109 HD13 0.12 -0.01 -0.16 -0.04 0.88 0.79 2kf3A4 ARG 110 H -0.03 0.19 0.20 -0.55 8.46 8.27 2kf3A4 ARG 110 HA 0.01 0.26 0.60 -0.75 4.34 4.46 2kf3A4 ARG 110 HB2 -0.04 -0.06 0.06 -0.04 1.90 1.81 2kf3A4 ARG 110 HB3 -0.03 0.09 0.08 -0.04 1.80 1.90 2kf3A4 ARG 110 HG2 0.01 0.25 -0.13 -0.04 1.67 1.76 2kf3A4 ARG 110 HG3 0.01 -0.16 -0.42 -0.04 1.67 1.06 2kf3A4 ARG 110 HD2 -0.08 -0.02 -0.06 -0.04 3.22 3.02 2kf3A4 ARG 110 HD3 -0.02 0.06 -0.02 -0.04 3.22 3.20