============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 3 1.000 29.128 22.197 20.875 -99.200 -91.000 PHE 13 1.000 13.386 34.956 16.838 -99.200 -91.000 HIS 41 0.900 0.053 47.550 15.663 -99.200 -91.000 TRP 43 1.040 9.255 52.355 14.512 -99.200 -91.000 TRP6 43 1.020 7.778 54.061 13.864 -99.200 -91.000 HIS 44 0.900 2.649 54.471 15.155 -99.200 -91.000 PHE 49 1.000 11.794 52.685 24.951 -99.200 -91.000 TYR 54 0.840 0.786 60.326 29.814 -99.200 -91.000 HIS 70 0.900 2.529 42.872 19.582 -99.200 -91.000 PHE 81 1.000 -11.102 44.227 12.377 -99.200 -91.000 HIS 83 0.900 -13.760 45.311 16.755 -99.200 -91.000 PHE 100 1.000 8.665 33.646 20.310 -99.200 -91.000 TYR 111 0.840 13.521 37.273 23.429 -99.200 -91.000 TRP 115 1.040 2.817 35.392 21.901 -99.200 -91.000 TRP6 115 1.020 2.216 33.133 21.850 -99.200 -91.000 TYR 118 0.840 0.752 41.765 23.774 -99.200 -91.000 PHE 128 1.000 2.408 52.004 29.549 -99.200 -91.000 HIS 140 0.900 -2.383 54.325 12.505 -99.200 -91.000 PHE 142 1.000 -10.597 61.761 15.679 -99.200 -91.000 TRP 149 1.040 -13.524 52.063 14.544 -99.200 -91.000 TRP6 149 1.020 -13.085 54.299 15.178 -99.200 -91.000 HIS 152 0.900 -12.940 45.077 8.508 -99.200 -91.000 TYR 176 0.840 -5.980 61.211 23.262 -99.200 -91.000 TYR 189 0.840 -14.080 60.662 11.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kh1A1 ILE 2 HA 0.02 -0.04 0.20 -0.75 4.18 3.59 3kh1A1 ILE 2 HB 0.03 -0.03 0.04 -0.04 1.89 1.89 3kh1A1 ILE 2 HG12 0.01 -0.01 0.02 -0.04 1.49 1.47 3kh1A1 ILE 2 HG13 0.01 -0.02 0.03 -0.04 1.21 1.19 3kh1A1 ILE 2 HG23 0.01 0.02 -0.17 -0.04 0.93 0.74 3kh1A1 ILE 2 HD13 0.01 0.00 0.00 -0.04 0.88 0.86 3kh1A1 PRO 3 HA 0.07 0.09 0.49 -0.51 4.44 4.58 3kh1A1 PRO 3 HB2 0.03 -0.09 -0.01 -0.04 2.28 2.16 3kh1A1 PRO 3 HB3 0.05 0.02 0.13 -0.04 2.02 2.17 3kh1A1 PRO 3 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 3kh1A1 PRO 3 HG3 0.02 0.07 0.07 -0.04 2.03 2.16 3kh1A1 PRO 3 HD2 0.01 0.03 0.14 -0.04 3.68 3.82 3kh1A1 PRO 3 HD3 0.02 0.18 0.15 -0.04 3.65 3.96 3kh1A1 PHE 4 H 0.20 0.11 0.18 -0.55 8.34 8.28 3kh1A1 PHE 4 HA 0.01 0.13 0.36 -0.75 4.62 4.36 3kh1A1 PHE 4 HB2 0.00 0.04 0.17 -0.04 3.15 3.32 3kh1A1 PHE 4 HB3 0.00 -0.00 0.18 -0.04 3.06 3.20 3kh1A1 PHE 4 HD2 0.01 0.03 0.03 -0.04 7.28 7.30 3kh1A1 PHE 4 HE2 0.01 0.01 0.01 -0.04 7.38 7.36 3kh1A1 PHE 4 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 3kh1A1 PRO 5 HA -0.33 0.07 0.42 -0.51 4.44 4.09 3kh1A1 PRO 5 HB2 -0.04 0.05 -0.07 -0.04 2.28 2.17 3kh1A1 PRO 5 HB3 -0.07 0.03 0.10 -0.04 2.02 2.04 3kh1A1 PRO 5 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 3kh1A1 PRO 5 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 3kh1A1 PRO 5 HD2 0.04 0.07 -0.10 -0.04 3.68 3.65 3kh1A1 PRO 5 HD3 0.15 0.05 0.13 -0.04 3.65 3.95 3kh1A1 GLU 6 H -0.05 0.48 -0.52 -0.55 8.60 7.96 3kh1A1 GLU 6 HA -0.05 0.06 0.70 -0.75 4.29 4.24 3kh1A1 GLU 6 HB2 -0.01 0.24 -0.01 -0.04 2.09 2.27 3kh1A1 GLU 6 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.01 3kh1A1 GLU 6 HG2 -0.02 -0.09 -0.11 -0.04 2.34 2.09 3kh1A1 GLU 6 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 3kh1A1 SER 7 H -0.15 0.44 -0.29 -0.55 8.46 7.91 3kh1A1 SER 7 HA -0.02 0.11 0.26 -0.75 4.49 4.09 3kh1A1 SER 7 HB2 -0.18 -0.05 0.14 -0.04 3.95 3.82 3kh1A1 SER 7 HB3 -0.01 -0.02 0.02 -0.04 3.93 3.87 3kh1A1 ARG 8 H -0.10 0.16 -0.12 -0.55 8.46 7.86 3kh1A1 ARG 8 HA -0.03 0.08 0.41 -0.75 4.34 4.05 3kh1A1 ARG 8 HB2 -0.06 0.01 0.12 -0.04 1.90 1.93 3kh1A1 ARG 8 HB3 -0.05 0.02 0.13 -0.04 1.80 1.85 3kh1A1 ARG 8 HG2 -0.02 0.03 -0.21 -0.04 1.67 1.43 3kh1A1 ARG 8 HG3 -0.02 -0.04 0.06 -0.04 1.67 1.63 3kh1A1 ARG 8 HD2 -0.03 -0.01 0.04 -0.04 3.22 3.18 3kh1A1 ARG 8 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20 3kh1A1 LEU 9 H -0.03 0.12 -0.16 -0.55 8.37 7.75 3kh1A1 LEU 9 HA -0.01 0.00 0.43 -0.75 4.35 4.02 3kh1A1 LEU 9 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.63 3kh1A1 LEU 9 HB3 -0.02 0.09 0.08 -0.04 1.64 1.76 3kh1A1 LEU 9 HG -0.00 0.07 -0.13 -0.04 1.64 1.54 3kh1A1 LEU 9 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 3kh1A1 LEU 9 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 3kh1A1 ALA 10 H -0.01 0.48 -0.17 -0.55 8.40 8.15 3kh1A1 ALA 10 HA 0.01 0.01 0.47 -0.75 4.34 4.07 3kh1A1 ALA 10 HB3 0.00 0.00 0.08 -0.04 1.41 1.46 3kh1A1 ALA 11 H 0.00 0.41 -0.18 -0.55 8.40 8.08 3kh1A1 ALA 11 HA 0.02 0.05 0.48 -0.75 4.34 4.14 3kh1A1 ALA 11 HB3 0.01 0.05 0.12 -0.04 1.41 1.54 3kh1A1 GLN 12 H 0.00 0.46 -0.04 -0.55 8.47 8.34 3kh1A1 GLN 12 HA 0.01 -0.05 0.30 -0.75 4.36 3.87 3kh1A1 GLN 12 HB2 0.01 0.14 0.22 -0.04 2.15 2.48 3kh1A1 GLN 12 HB3 0.01 -0.09 0.15 -0.04 2.02 2.05 3kh1A1 GLN 12 HG2 -0.03 -0.09 0.08 -0.04 2.40 2.31 3kh1A1 GLN 12 HG3 -0.01 0.14 0.15 -0.04 2.39 2.62 3kh1A1 GLN 12 HE21 0.00 -0.03 -0.00 -0.04 6.97 6.89 3kh1A1 GLN 12 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.62 3kh1A1 SER 14 HA 0.01 -0.15 0.35 -0.75 4.49 3.95 3kh1A1 SER 14 HB2 0.02 -0.12 0.11 -0.04 3.95 3.92 3kh1A1 SER 14 HB3 0.02 0.12 0.19 -0.04 3.93 4.23 3kh1A1 PHE 15 H 0.16 0.61 -0.82 -0.55 8.34 7.74 3kh1A1 PHE 15 HA -0.06 0.01 0.49 -0.75 4.62 4.31 3kh1A1 PHE 15 HB2 -0.04 0.08 -0.04 -0.04 3.15 3.11 3kh1A1 PHE 15 HB3 -0.05 0.12 0.17 -0.04 3.06 3.25 3kh1A1 PHE 15 HD2 -0.08 0.12 -0.04 -0.04 7.28 7.23 3kh1A1 PHE 15 HE2 -0.19 -0.05 -0.22 -0.04 7.38 6.88 3kh1A1 PHE 15 HZ -0.00 -0.07 -0.06 -0.04 7.32 7.15 3kh1A1 VAL 16 H 0.11 0.66 0.31 -0.55 8.24 8.77 3kh1A1 VAL 16 HA -0.04 -0.01 0.39 -0.75 4.13 3.71 3kh1A1 VAL 16 HB 0.02 0.05 -0.01 -0.04 2.12 2.14 3kh1A1 VAL 16 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 3kh1A1 VAL 16 HG23 0.07 0.05 0.07 -0.04 0.95 1.11 3kh1A1 VAL 17 H -0.03 0.21 -0.34 -0.55 8.24 7.53 3kh1A1 VAL 17 HA -0.05 0.03 0.49 -0.75 4.13 3.85 3kh1A1 VAL 17 HB -0.03 0.15 0.08 -0.04 2.12 2.28 3kh1A1 VAL 17 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 3kh1A1 VAL 17 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 3kh1A1 GLU 18 H -0.11 0.58 -0.06 -0.55 8.60 8.45 3kh1A1 GLU 18 HA -0.11 -0.00 0.43 -0.75 4.29 3.85 3kh1A1 GLU 18 HB2 -0.10 0.12 0.18 -0.04 2.09 2.25 3kh1A1 GLU 18 HB3 -0.26 0.09 0.23 -0.04 1.99 2.02 3kh1A1 GLU 18 HG2 -0.14 0.01 -0.00 -0.04 2.34 2.17 3kh1A1 GLU 18 HG3 -0.19 -0.09 -0.13 -0.04 2.34 1.89 3kh1A1 ILE 19 H -0.31 0.54 -0.24 -0.55 8.25 7.69 3kh1A1 ILE 19 HA -0.27 0.00 0.25 -0.75 4.18 3.41 3kh1A1 ILE 19 HB -0.27 -0.11 0.13 -0.04 1.89 1.60 3kh1A1 ILE 19 HG12 -0.31 0.24 0.11 -0.04 1.49 1.48 3kh1A1 ILE 19 HG13 -0.16 -0.02 -0.13 -0.04 1.21 0.86 3kh1A1 ILE 19 HG23 -0.95 0.04 0.01 -0.04 0.93 -0.01 3kh1A1 ILE 19 HD13 -0.14 -0.03 -0.03 -0.04 0.88 0.64 3kh1A1 ASP 20 H -0.12 0.45 -0.39 -0.55 8.40 7.80 3kh1A1 ASP 20 HA -0.07 -0.01 0.58 -0.75 4.63 4.37 3kh1A1 ASP 20 HB2 -0.06 0.11 0.15 -0.04 2.71 2.87 3kh1A1 ASP 20 HB3 -0.07 0.06 -0.00 -0.04 2.70 2.65 3kh1A1 LYS 21 H -0.11 0.61 -0.19 -0.55 8.42 8.18 3kh1A1 LYS 21 HA -0.07 0.03 0.38 -0.75 4.32 3.91 3kh1A1 LYS 21 HB2 -0.11 0.08 0.11 -0.04 1.87 1.91 3kh1A1 LYS 21 HB3 -0.08 -0.02 0.10 -0.04 1.79 1.75 3kh1A1 LYS 21 HG2 -0.06 -0.06 0.06 -0.04 1.46 1.35 3kh1A1 LYS 21 HG3 -0.08 0.12 0.14 -0.04 1.46 1.59 3kh1A1 LYS 21 HD2 -0.10 0.04 0.06 -0.04 1.69 1.65 3kh1A1 LYS 21 HD3 -0.07 -0.02 0.03 -0.04 1.68 1.58 3kh1A1 LYS 21 HE2 -0.05 -0.04 0.02 -0.04 2.99 2.88 3kh1A1 LYS 21 HE3 -0.07 0.03 0.05 -0.04 2.99 2.96 3kh1A1 LEU 22 H -0.10 0.58 -0.38 -0.55 8.37 7.92 3kh1A1 LEU 22 HA -0.08 0.05 0.38 -0.75 4.35 3.94 3kh1A1 LEU 22 HB2 -0.11 0.05 0.09 -0.04 1.64 1.62 3kh1A1 LEU 22 HB3 -0.07 0.08 0.03 -0.04 1.64 1.65 3kh1A1 LEU 22 HG -0.04 -0.21 -0.19 -0.04 1.64 1.15 3kh1A1 LEU 22 HD13 -0.10 0.00 -0.11 -0.04 0.93 0.68 3kh1A1 LEU 22 HD23 -0.05 0.00 -0.17 -0.04 0.89 0.63 3kh1A1 LYS 23 H -0.05 0.56 -0.31 -0.55 8.42 8.07 3kh1A1 LYS 23 HA -0.02 -0.20 0.44 -0.75 4.32 3.79 3kh1A1 LYS 23 HB2 -0.04 0.22 0.12 -0.04 1.87 2.13 3kh1A1 LYS 23 HB3 -0.03 -0.05 0.10 -0.04 1.79 1.76 3kh1A1 LYS 23 HG2 -0.02 -0.14 0.05 -0.04 1.46 1.31 3kh1A1 LYS 23 HG3 -0.03 0.00 0.10 -0.04 1.46 1.49 3kh1A1 LYS 23 HD2 -0.04 0.14 0.12 -0.04 1.69 1.86 3kh1A1 LYS 23 HD3 -0.04 -0.05 0.04 -0.04 1.68 1.59 3kh1A1 LYS 23 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 3kh1A1 LYS 23 HE3 -0.04 0.03 0.06 -0.04 2.99 3.01 3kh1A1 THR 24 H -0.04 0.47 -0.47 -0.55 8.28 7.69 3kh1A1 THR 24 HA -0.02 0.11 0.54 -0.75 4.39 4.26 3kh1A1 THR 24 HB -0.03 -0.04 0.13 -0.04 4.32 4.34 3kh1A1 THR 24 HG23 -0.04 -0.01 -0.01 -0.04 1.22 1.12 3kh1A1 ILE 25 H -0.03 0.35 -0.23 -0.55 8.25 7.79 3kh1A1 ILE 25 HA -0.03 0.12 0.69 -0.75 4.18 4.22 3kh1A1 ILE 25 HB -0.04 -0.07 0.15 -0.04 1.89 1.89 3kh1A1 ILE 25 HG12 -0.05 0.04 -0.00 -0.04 1.49 1.43 3kh1A1 ILE 25 HG13 -0.06 -0.06 -0.34 -0.04 1.21 0.70 3kh1A1 ILE 25 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.67 3kh1A1 ILE 25 HD13 -0.04 0.04 -0.05 -0.04 0.88 0.78 3kh1A1 LEU 26 H -0.01 0.20 0.19 -0.55 8.37 8.20 3kh1A1 LEU 26 HA -0.01 0.13 0.84 -0.75 4.35 4.56 3kh1A1 LEU 26 HB2 -0.01 -0.03 0.09 -0.04 1.64 1.64 3kh1A1 LEU 26 HB3 -0.01 0.11 -0.02 -0.04 1.64 1.68 3kh1A1 LEU 26 HG -0.01 0.09 -0.10 -0.04 1.64 1.57 3kh1A1 LEU 26 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3kh1A1 LEU 26 HD23 -0.00 0.01 -0.30 -0.04 0.89 0.56 3kh1A1 ARG 27 H -0.01 0.72 0.28 -0.55 8.46 8.90 3kh1A1 ARG 27 HA -0.01 0.09 0.69 -0.75 4.34 4.35 3kh1A1 ARG 27 HB2 -0.03 0.16 0.03 -0.04 1.90 2.01 3kh1A1 ARG 27 HB3 -0.05 -0.24 0.11 -0.04 1.80 1.59 3kh1A1 ARG 27 HG2 -0.08 -0.01 -0.09 -0.04 1.67 1.45 3kh1A1 ARG 27 HG3 -0.04 0.01 -0.24 -0.04 1.67 1.35 3kh1A1 ARG 27 HD2 -0.26 0.00 -0.16 -0.04 3.22 2.77 3kh1A1 ARG 27 HD3 -0.06 0.04 -0.34 -0.04 3.22 2.81 3kh1A1 GLN 28 H -0.00 0.04 0.11 -0.55 8.47 8.08 3kh1A1 GLN 28 HA -0.07 0.26 0.77 -0.75 4.36 4.57 3kh1A1 GLN 28 HB2 -0.38 -0.10 0.07 -0.04 2.15 1.70 3kh1A1 GLN 28 HB3 -0.48 0.05 0.06 -0.04 2.02 1.61 3kh1A1 GLN 28 HG2 -0.17 -0.05 -0.06 -0.04 2.40 2.08 3kh1A1 GLN 28 HG3 -0.86 -0.02 -0.00 -0.04 2.39 1.47 3kh1A1 GLN 28 HE21 0.06 0.04 -0.01 -0.04 6.97 7.02 3kh1A1 GLN 28 HE22 0.35 -0.01 0.02 -0.04 7.69 8.01 3kh1A1 THR 29 H -0.01 -0.03 -0.04 -0.55 8.28 7.65 3kh1A1 THR 29 HA -0.01 0.00 0.47 -0.75 4.39 4.10 3kh1A1 THR 29 HB -0.03 -0.04 0.01 -0.04 4.32 4.22 3kh1A1 THR 29 HG23 -0.06 0.04 -0.13 -0.04 1.22 1.02 3kh1A1 LEU 30 H 0.02 0.07 0.11 -0.55 8.37 8.02 3kh1A1 LEU 30 HA 0.04 0.15 0.83 -0.75 4.35 4.63 3kh1A1 LEU 30 HB2 0.01 -0.04 0.00 -0.04 1.64 1.58 3kh1A1 LEU 30 HB3 0.02 -0.01 0.01 -0.04 1.64 1.61 3kh1A1 LEU 30 HG -0.01 -0.03 -0.12 -0.04 1.64 1.43 3kh1A1 LEU 30 HD13 -0.02 0.02 -0.02 -0.04 0.93 0.87 3kh1A1 LEU 30 HD23 -0.00 0.00 -0.28 -0.04 0.89 0.57 3kh1A1 LEU 31 H 0.08 0.56 0.16 -0.55 8.37 8.62 3kh1A1 LEU 31 HA 0.25 0.07 0.59 -0.75 4.35 4.51 3kh1A1 LEU 31 HB2 0.04 -0.02 0.08 -0.04 1.64 1.69 3kh1A1 LEU 31 HB3 0.04 -0.12 -0.00 -0.04 1.64 1.52 3kh1A1 LEU 31 HG 0.11 -0.01 0.03 -0.04 1.64 1.72 3kh1A1 LEU 31 HD13 0.09 0.04 -0.18 -0.04 0.93 0.84 3kh1A1 LEU 31 HD23 0.02 0.01 -0.06 -0.04 0.89 0.83 3kh1A1 THR 32 H -0.04 0.14 0.12 -0.55 8.28 7.95 3kh1A1 THR 32 HA -0.14 0.15 0.20 -0.75 4.39 3.85 3kh1A1 THR 32 HB -0.10 0.08 0.06 -0.04 4.32 4.31 3kh1A1 THR 32 HG23 -0.49 0.00 0.04 -0.04 1.22 0.74 3kh1A1 ASP 33 H -0.01 -0.04 -0.32 -0.55 8.40 7.47 3kh1A1 ASP 33 HA -0.02 0.30 0.79 -0.75 4.63 4.94 3kh1A1 ASP 33 HB2 -0.01 0.08 0.14 -0.04 2.71 2.87 3kh1A1 ASP 33 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 3kh1A1 SER 34 H -0.02 0.58 -0.37 -0.55 8.46 8.11 3kh1A1 SER 34 HA -0.01 0.03 0.23 -0.75 4.49 3.98 3kh1A1 SER 34 HB2 -0.03 0.17 0.03 -0.04 3.95 4.08 3kh1A1 SER 34 HB3 -0.02 -0.02 0.17 -0.04 3.93 4.02 3kh1A1 SER 35 H 0.00 -0.09 -0.44 -0.55 8.46 7.39 3kh1A1 SER 35 HA -0.01 0.17 0.19 -0.75 4.49 4.09 3kh1A1 SER 35 HB2 -0.00 0.02 -0.00 -0.04 3.95 3.93 3kh1A1 SER 35 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 3kh1A1 ARG 36 H 0.01 0.13 -0.12 -0.55 8.46 7.92 3kh1A1 ARG 36 HA -0.00 0.11 0.37 -0.75 4.34 4.07 3kh1A1 ARG 36 HB2 0.00 0.02 0.10 -0.04 1.90 1.98 3kh1A1 ARG 36 HB3 -0.00 0.19 0.06 -0.04 1.80 2.00 3kh1A1 ARG 36 HG2 0.01 -0.16 -0.30 -0.04 1.67 1.17 3kh1A1 ARG 36 HG3 0.02 0.03 -0.36 -0.04 1.67 1.32 3kh1A1 ARG 36 HD2 -0.00 0.08 -0.05 -0.04 3.22 3.21 3kh1A1 ARG 36 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.11 3kh1A1 ARG 37 H 0.00 0.15 0.10 -0.55 8.46 8.16 3kh1A1 ARG 37 HA 0.02 0.15 0.58 -0.75 4.34 4.33 3kh1A1 ARG 37 HB2 -0.00 -0.10 0.05 -0.04 1.90 1.82 3kh1A1 ARG 37 HB3 -0.00 0.24 -0.01 -0.04 1.80 1.99 3kh1A1 ARG 37 HG2 -0.01 0.08 -0.03 -0.04 1.67 1.67 3kh1A1 ARG 37 HG3 -0.00 -0.11 0.00 -0.04 1.67 1.51 3kh1A1 ARG 37 HD2 -0.01 0.13 -0.04 -0.04 3.22 3.26 3kh1A1 ARG 37 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.11 3kh1A1 GLU 38 H 0.03 0.66 0.17 -0.55 8.60 8.91 3kh1A1 GLU 38 HA 0.06 0.02 0.56 -0.75 4.29 4.18 3kh1A1 GLU 38 HB2 0.08 0.00 -0.17 -0.04 2.09 1.95 3kh1A1 GLU 38 HB3 0.03 -0.06 -0.04 -0.04 1.99 1.88 3kh1A1 GLU 38 HG2 0.13 0.17 -0.10 -0.04 2.34 2.50 3kh1A1 GLU 38 HG3 0.14 -0.04 -0.06 -0.04 2.34 2.33 3kh1A1 ASN 39 H 0.05 0.07 0.16 -0.55 8.53 8.26 3kh1A1 ASN 39 HA 0.01 0.31 1.05 -0.75 4.76 5.38 3kh1A1 ASN 39 HB2 0.00 0.17 0.04 -0.04 2.88 3.05 3kh1A1 ASN 39 HB3 0.01 0.06 0.02 -0.04 2.79 2.84 3kh1A1 ASN 39 HD21 -0.01 -0.06 0.07 -0.04 7.03 6.99 3kh1A1 ASN 39 HD22 -0.00 0.09 0.07 -0.04 7.74 7.86 3kh1A1 ASP 40 H 0.00 0.72 0.27 -0.55 8.40 8.85 3kh1A1 ASP 40 HA 0.06 0.01 0.26 -0.75 4.63 4.21 3kh1A1 ASP 40 HB2 -0.03 0.22 0.16 -0.04 2.71 3.02 3kh1A1 ASP 40 HB3 -0.03 -0.05 -0.10 -0.04 2.70 2.47 3kh1A1 ALA 41 H 0.03 0.24 -0.21 -0.55 8.40 7.91 3kh1A1 ALA 41 HA 0.06 0.13 0.47 -0.75 4.34 4.25 3kh1A1 ALA 41 HB3 0.02 0.02 -0.05 -0.04 1.41 1.35 3kh1A1 GLU 42 H 0.08 0.12 -0.18 -0.55 8.60 8.07 3kh1A1 GLU 42 HA 0.20 0.09 0.41 -0.75 4.29 4.23 3kh1A1 GLU 42 HB2 0.09 0.02 0.09 -0.04 2.09 2.24 3kh1A1 GLU 42 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 3kh1A1 GLU 42 HG2 0.10 0.04 0.12 -0.04 2.34 2.56 3kh1A1 GLU 42 HG3 0.15 0.04 -0.10 -0.04 2.34 2.39 3kh1A1 HIS 43 H 0.23 0.46 -0.30 -0.55 8.41 8.25 3kh1A1 HIS 43 HA 0.16 -0.01 0.40 -0.75 4.63 4.43 3kh1A1 HIS 43 HB2 0.06 0.01 -0.01 -0.04 3.26 3.29 3kh1A1 HIS 43 HB3 0.08 0.12 0.11 -0.04 3.20 3.47 3kh1A1 HIS 43 HD2 0.22 0.04 -0.16 -0.04 6.97 7.02 3kh1A1 HIS 43 HE1 -0.04 0.03 -0.00 -0.04 7.75 7.69 3kh1A1 SER 44 H 0.21 0.55 -0.14 -0.55 8.46 8.53 3kh1A1 SER 44 HA 0.11 0.01 0.36 -0.75 4.49 4.22 3kh1A1 SER 44 HB2 0.13 0.07 0.19 -0.04 3.95 4.30 3kh1A1 SER 44 HB3 0.14 0.02 0.01 -0.04 3.93 4.07 3kh1A1 TRP 45 H 0.31 0.59 -0.12 -0.55 7.97 8.19 3kh1A1 TRP 45 HA 0.06 0.02 0.49 -0.75 4.62 4.43 3kh1A1 TRP 45 HB2 0.03 -0.00 0.08 -0.04 3.23 3.29 3kh1A1 TRP 45 HB3 0.03 0.12 0.14 -0.04 3.23 3.48 3kh1A1 TRP 45 HD1 0.04 0.00 -0.00 -0.04 7.22 7.22 3kh1A1 TRP 45 HE1 0.02 -0.01 -0.03 -0.04 10.20 10.14 3kh1A1 TRP 45 HE3 -0.05 0.17 0.00 -0.04 7.59 7.67 3kh1A1 TRP 45 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 3kh1A1 TRP 45 HZ3 -0.44 -0.03 -0.02 -0.04 7.13 6.60 3kh1A1 TRP 45 HH2 -0.11 -0.01 -0.02 -0.04 7.19 7.00 3kh1A1 HIS 46 H 0.25 0.47 -0.29 -0.55 8.41 8.30 3kh1A1 HIS 46 HA -1.12 -0.00 0.31 -0.75 4.63 3.06 3kh1A1 HIS 46 HB2 0.19 0.14 0.16 -0.04 3.26 3.70 3kh1A1 HIS 46 HB3 -0.18 0.07 0.14 -0.04 3.20 3.19 3kh1A1 HIS 46 HD2 -0.38 -0.02 0.07 -0.04 6.97 6.60 3kh1A1 HIS 46 HE1 0.41 -0.03 -0.02 -0.04 7.75 8.07 3kh1A1 ILE 47 H -0.21 0.51 -0.06 -0.55 8.25 7.95 3kh1A1 ILE 47 HA -0.28 0.00 0.24 -0.75 4.18 3.39 3kh1A1 ILE 47 HB -0.19 0.00 -0.03 -0.04 1.89 1.63 3kh1A1 ILE 47 HG12 -0.54 0.24 -0.01 -0.04 1.49 1.15 3kh1A1 ILE 47 HG13 -0.30 -0.06 -0.04 -0.04 1.21 0.77 3kh1A1 ILE 47 HG23 -0.21 -0.00 -0.15 -0.04 0.93 0.52 3kh1A1 ILE 47 HD13 -0.51 -0.05 -0.05 -0.04 0.88 0.22 3kh1A1 ALA 48 H -0.13 0.60 -0.17 -0.55 8.40 8.15 3kh1A1 ALA 48 HA -0.13 0.04 0.57 -0.75 4.34 4.07 3kh1A1 ALA 48 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 3kh1A1 THR 49 H -0.34 0.54 -0.26 -0.55 8.28 7.67 3kh1A1 THR 49 HA 0.05 -0.03 0.33 -0.75 4.39 3.99 3kh1A1 THR 49 HB -0.56 0.18 0.16 -0.04 4.32 4.06 3kh1A1 THR 49 HG23 -0.12 -0.04 0.07 -0.04 1.22 1.09 3kh1A1 ALA 51 HA -0.02 -0.11 0.25 -0.75 4.34 3.71 3kh1A1 ALA 51 HB3 -0.23 0.03 0.00 -0.04 1.41 1.17 3kh1A1 PHE 52 H -0.02 0.51 -0.59 -0.55 8.34 7.70 3kh1A1 PHE 52 HA 0.03 -0.05 0.56 -0.75 4.62 4.41 3kh1A1 PHE 52 HB2 -0.02 0.18 0.18 -0.04 3.15 3.45 3kh1A1 PHE 52 HB3 0.00 -0.07 0.04 -0.04 3.06 2.99 3kh1A1 PHE 52 HD2 -0.01 0.05 -0.01 -0.04 7.28 7.27 3kh1A1 PHE 52 HE2 0.01 -0.06 -0.08 -0.04 7.38 7.21 3kh1A1 PHE 52 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.24 3kh1A1 LEU 53 H 0.11 0.67 0.24 -0.55 8.37 8.84 3kh1A1 LEU 53 HA 0.08 0.04 0.39 -0.75 4.35 4.11 3kh1A1 LEU 53 HB2 0.03 0.04 -0.02 -0.04 1.64 1.64 3kh1A1 LEU 53 HB3 0.05 -0.05 -0.01 -0.04 1.64 1.59 3kh1A1 LEU 53 HG 0.05 0.15 0.12 -0.04 1.64 1.92 3kh1A1 LEU 53 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 3kh1A1 LEU 53 HD23 0.04 -0.02 0.02 -0.04 0.89 0.90 3kh1A1 LEU 54 H 0.10 0.24 -0.48 -0.55 8.37 7.68 3kh1A1 LEU 54 HA 0.24 0.13 0.56 -0.75 4.35 4.52 3kh1A1 LEU 54 HB2 0.12 0.12 -0.04 -0.04 1.64 1.80 3kh1A1 LEU 54 HB3 0.31 -0.08 0.08 -0.04 1.64 1.91 3kh1A1 LEU 54 HG 0.03 -0.02 -0.23 -0.04 1.64 1.39 3kh1A1 LEU 54 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.74 3kh1A1 LEU 54 HD23 0.08 0.02 -0.14 -0.04 0.89 0.81 3kh1A1 ALA 55 H 0.08 0.40 -0.45 -0.55 8.40 7.88 3kh1A1 ALA 55 HA 0.02 0.04 0.30 -0.75 4.34 3.95 3kh1A1 ALA 55 HB3 0.00 0.02 0.12 -0.04 1.41 1.50 3kh1A1 GLU 56 H -0.17 0.16 -0.34 -0.55 8.60 7.70 3kh1A1 GLU 56 HA -0.19 0.08 0.29 -0.75 4.29 3.71 3kh1A1 GLU 56 HB2 -0.28 -0.00 0.10 -0.04 2.09 1.86 3kh1A1 GLU 56 HB3 -0.23 0.01 0.07 -0.04 1.99 1.80 3kh1A1 GLU 56 HG2 -1.09 -0.03 -0.09 -0.04 2.34 1.10 3kh1A1 GLU 56 HG3 -1.25 -0.02 -0.28 -0.04 2.34 0.76 3kh1A1 TYR 57 H -0.13 0.48 -0.39 -0.55 8.29 7.69 3kh1A1 TYR 57 HA -0.00 0.07 0.66 -0.75 4.56 4.54 3kh1A1 TYR 57 HB2 0.16 0.17 0.06 -0.04 3.06 3.41 3kh1A1 TYR 57 HB3 0.08 -0.23 0.13 -0.04 2.98 2.92 3kh1A1 TYR 57 HD2 0.03 0.04 0.01 -0.04 7.15 7.19 3kh1A1 TYR 57 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 3kh1A1 ALA 58 H -0.27 0.46 -0.21 -0.55 8.40 7.83 3kh1A1 ALA 58 HA -0.50 0.14 0.61 -0.75 4.34 3.83 3kh1A1 ALA 58 HB3 -1.29 0.00 0.10 -0.04 1.41 0.17 3kh1A1 ASP 59 H -0.18 0.15 0.22 -0.55 8.40 8.05 3kh1A1 ASP 59 HA -0.08 0.00 0.53 -0.75 4.63 4.33 3kh1A1 ASP 59 HB2 -0.07 0.00 0.15 -0.04 2.71 2.75 3kh1A1 ASP 59 HB3 -0.05 0.00 0.13 -0.04 2.70 2.74 3kh1A1 GLU 60 H -0.06 0.18 0.19 -0.55 8.60 8.36 3kh1A1 GLU 60 HA -0.08 0.18 0.39 -0.75 4.29 4.02 3kh1A1 ALA 61 H -0.06 0.00 -0.30 -0.55 8.40 7.50 3kh1A1 ALA 61 HA -0.04 0.15 0.28 -0.75 4.34 3.98 3kh1A1 ALA 61 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 3kh1A1 VAL 62 H -0.10 0.49 -0.44 -0.55 8.24 7.63 3kh1A1 VAL 62 HA -0.05 0.00 0.33 -0.75 4.13 3.65 3kh1A1 VAL 62 HB -0.24 0.00 0.03 -0.04 2.12 1.87 3kh1A1 VAL 62 HG13 -0.11 -0.04 -0.25 -0.04 0.97 0.53 3kh1A1 VAL 62 HG23 -0.09 -0.04 -0.16 -0.04 0.95 0.62 3kh1A1 GLN 63 H -0.03 0.14 0.15 -0.55 8.47 8.18 3kh1A1 GLN 63 HA -0.03 0.24 0.87 -0.75 4.36 4.69 3kh1A1 GLN 63 HB2 -0.02 -0.04 0.25 -0.04 2.15 2.30 3kh1A1 GLN 63 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.03 3kh1A1 GLN 63 HG2 -0.02 0.12 0.00 -0.04 2.40 2.46 3kh1A1 GLN 63 HG3 -0.02 0.07 0.03 -0.04 2.39 2.43 3kh1A1 GLN 63 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 3kh1A1 GLN 63 HE22 -0.02 -0.02 0.05 -0.04 7.69 7.66 3kh1A1 ILE 64 H -0.03 0.31 0.07 -0.55 8.25 8.04 3kh1A1 ILE 64 HA -0.07 0.00 0.25 -0.75 4.18 3.60 3kh1A1 ILE 64 HB 0.00 0.00 0.10 -0.04 1.89 1.95 3kh1A1 ILE 64 HG12 -0.10 0.01 -0.03 -0.04 1.49 1.33 3kh1A1 ILE 64 HG13 -0.06 0.05 0.04 -0.04 1.21 1.21 3kh1A1 ILE 64 HG23 -0.25 0.01 -0.20 -0.04 0.93 0.45 3kh1A1 ILE 64 HD13 -0.13 -0.02 -0.01 -0.04 0.88 0.68 3kh1A1 GLY 65 H 0.03 0.13 -0.11 -0.55 8.43 7.93 3kh1A1 GLY 65 HA2 0.08 0.16 0.46 -0.51 4.01 4.20 3kh1A1 GLY 65 HA3 0.11 0.08 0.27 -0.51 4.01 3.96 3kh1A1 ARG 66 H -0.00 0.05 -0.32 -0.55 8.46 7.63 3kh1A1 ARG 66 HA 0.01 0.09 0.56 -0.75 4.34 4.24 3kh1A1 ARG 66 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.91 3kh1A1 ARG 66 HB3 -0.01 0.06 0.15 -0.04 1.80 1.96 3kh1A1 ARG 66 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.49 3kh1A1 ARG 66 HG3 -0.02 0.02 0.05 -0.04 1.67 1.67 3kh1A1 ARG 66 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 3kh1A1 ARG 66 HD3 -0.02 -0.06 0.02 -0.04 3.22 3.13 3kh1A1 VAL 67 H -0.02 0.41 -0.02 -0.55 8.24 8.06 3kh1A1 VAL 67 HA 0.02 0.03 0.48 -0.75 4.13 3.90 3kh1A1 VAL 67 HB -0.02 0.04 0.14 -0.04 2.12 2.24 3kh1A1 VAL 67 HG13 0.05 0.02 -0.12 -0.04 0.97 0.88 3kh1A1 VAL 67 HG23 0.10 0.01 0.05 -0.04 0.95 1.08 3kh1A1 ALA 68 H -0.16 0.38 -0.23 -0.55 8.40 7.85 3kh1A1 ALA 68 HA -0.13 0.06 0.39 -0.75 4.34 3.91 3kh1A1 ALA 68 HB3 -0.24 0.01 0.07 -0.04 1.41 1.21 3kh1A1 ARG 69 H 0.03 0.43 -0.18 -0.55 8.46 8.19 3kh1A1 ARG 69 HA 0.12 -0.00 0.29 -0.75 4.34 3.99 3kh1A1 ARG 69 HB2 0.09 0.00 0.11 -0.04 1.90 2.06 3kh1A1 ARG 69 HB3 0.04 0.11 0.17 -0.04 1.80 2.07 3kh1A1 ARG 69 HG2 0.08 -0.02 0.07 -0.04 1.67 1.76 3kh1A1 ARG 69 HG3 0.21 -0.02 0.07 -0.04 1.67 1.89 3kh1A1 ARG 69 HD2 0.05 -0.03 0.00 -0.04 3.22 3.20 3kh1A1 ARG 69 HD3 0.08 -0.00 0.01 -0.04 3.22 3.27 3kh1A1 LEU 71 HA -0.14 -0.15 0.36 -0.75 4.35 3.67 3kh1A1 LEU 71 HB2 -0.05 0.12 0.08 -0.04 1.64 1.76 3kh1A1 LEU 71 HB3 -0.07 -0.10 -0.07 -0.04 1.64 1.36 3kh1A1 LEU 71 HG -0.08 0.06 0.12 -0.04 1.64 1.69 3kh1A1 LEU 71 HD13 -0.15 -0.03 -0.18 -0.04 0.93 0.53 3kh1A1 LEU 71 HD23 -0.30 -0.02 0.02 -0.04 0.89 0.56 3kh1A1 LEU 72 H 0.08 0.71 -0.75 -0.55 8.37 7.86 3kh1A1 LEU 72 HA 0.12 -0.02 0.42 -0.75 4.35 4.12 3kh1A1 LEU 72 HB2 0.14 0.11 0.13 -0.04 1.64 1.98 3kh1A1 LEU 72 HB3 0.13 -0.10 0.04 -0.04 1.64 1.67 3kh1A1 LEU 72 HG 0.09 0.31 0.01 -0.04 1.64 2.01 3kh1A1 LEU 72 HD13 0.14 -0.05 -0.09 -0.04 0.93 0.90 3kh1A1 LEU 72 HD23 0.13 -0.02 -0.08 -0.04 0.89 0.88 3kh1A1 ILE 73 H 0.17 0.42 0.13 -0.55 8.25 8.41 3kh1A1 ILE 73 HA 0.16 0.19 0.86 -0.75 4.18 4.64 3kh1A1 ILE 73 HB 0.45 -0.10 0.11 -0.04 1.89 2.31 3kh1A1 ILE 73 HG12 0.37 -0.07 -0.02 -0.04 1.49 1.73 3kh1A1 ILE 73 HG13 0.21 0.27 -0.05 -0.04 1.21 1.60 3kh1A1 ILE 73 HG23 0.34 0.02 -0.06 -0.04 0.93 1.19 3kh1A1 ILE 73 HD13 0.27 -0.02 -0.33 -0.04 0.88 0.76 3kh1A1 HIS 74 H 0.19 0.38 -0.23 -0.55 8.41 8.20 3kh1A1 HIS 74 HA 0.22 0.01 0.18 -0.75 4.63 4.28 3kh1A1 HIS 74 HB2 -0.91 -0.02 0.07 -0.04 3.26 2.37 3kh1A1 HIS 74 HB3 -0.48 0.08 0.10 -0.04 3.20 2.86 3kh1A1 HIS 74 HD2 0.01 -0.02 -0.16 -0.04 6.97 6.75 3kh1A1 HIS 74 HE1 0.13 -0.04 -0.05 -0.04 7.75 7.75 3kh1A1 ASP 75 H -0.40 0.20 -0.35 -0.55 8.40 7.31 3kh1A1 ASP 75 HA -0.20 0.21 0.91 -0.75 4.63 4.80 3kh1A1 ASP 75 HB2 -0.41 0.09 0.00 -0.04 2.71 2.35 3kh1A1 ASP 75 HB3 -0.18 -0.05 0.06 -0.04 2.70 2.49 3kh1A1 ILE 76 H -0.09 0.52 -0.19 -0.55 8.25 7.93 3kh1A1 ILE 76 HA -0.18 0.04 0.33 -0.75 4.18 3.62 3kh1A1 ILE 76 HB -0.07 0.12 0.13 -0.04 1.89 2.03 3kh1A1 ILE 76 HG12 -0.14 -0.01 0.05 -0.04 1.49 1.36 3kh1A1 ILE 76 HG13 -0.02 -0.01 0.08 -0.04 1.21 1.22 3kh1A1 ILE 76 HG23 -0.41 -0.01 -0.14 -0.04 0.93 0.34 3kh1A1 ILE 76 HD13 0.20 0.01 0.04 -0.04 0.88 1.08 3kh1A1 VAL 77 H -0.43 0.18 -0.31 -0.55 8.24 7.13 3kh1A1 VAL 77 HA -0.39 0.06 0.29 -0.75 4.13 3.33 3kh1A1 VAL 77 HB -0.38 -0.02 0.08 -0.04 2.12 1.76 3kh1A1 VAL 77 HG13 -1.26 -0.00 -0.01 -0.04 0.97 -0.34 3kh1A1 VAL 77 HG23 -0.29 0.03 -0.08 -0.04 0.95 0.57 3kh1A1 GLU 78 H -0.17 0.51 -0.43 -0.55 8.60 7.97 3kh1A1 GLU 78 HA -0.07 0.04 0.38 -0.75 4.29 3.88 3kh1A1 GLU 78 HB2 -0.09 0.10 -0.02 -0.04 2.09 2.04 3kh1A1 GLU 78 HB3 -0.05 -0.09 -0.23 -0.04 1.99 1.58 3kh1A1 GLU 78 HG2 -0.02 0.05 -0.07 -0.04 2.34 2.26 3kh1A1 GLU 78 HG3 -0.07 -0.03 0.03 -0.04 2.34 2.23 3kh1A1 ILE 79 H -0.16 0.50 -0.28 -0.55 8.25 7.76 3kh1A1 ILE 79 HA -0.09 0.04 0.41 -0.75 4.18 3.78 3kh1A1 ILE 79 HB -0.17 0.07 0.05 -0.04 1.89 1.80 3kh1A1 ILE 79 HG12 -0.12 -0.08 -0.30 -0.04 1.49 0.95 3kh1A1 ILE 79 HG13 -0.15 -0.02 0.02 -0.04 1.21 1.02 3kh1A1 ILE 79 HG23 -0.12 0.00 -0.19 -0.04 0.93 0.59 3kh1A1 ILE 79 HD13 -0.22 0.02 -0.01 -0.04 0.88 0.63 3kh1A1 ASP 80 H -0.13 0.24 -0.18 -0.55 8.40 7.78 3kh1A1 ASP 80 HA -0.06 0.19 0.86 -0.75 4.63 4.87 3kh1A1 ASP 80 HB2 -0.10 -0.00 0.11 -0.04 2.71 2.68 3kh1A1 ASP 80 HB3 -0.06 -0.01 -0.02 -0.04 2.70 2.57 3kh1A1 ALA 81 H -0.08 0.40 0.13 -0.55 8.40 8.31 3kh1A1 ALA 81 HA -0.02 0.09 0.55 -0.75 4.34 4.21 3kh1A1 ALA 81 HB3 -0.02 -0.03 -0.15 -0.04 1.41 1.17 3kh1A1 GLY 82 H -0.04 0.42 -0.19 -0.55 8.43 8.07 3kh1A1 GLY 82 HA2 -0.02 0.05 0.30 -0.51 4.01 3.82 3kh1A1 GLY 82 HA3 -0.01 0.10 0.49 -0.51 4.01 4.08 3kh1A1 ASP 83 H -0.00 0.14 0.14 -0.55 8.40 8.13 3kh1A1 ASP 83 HA 0.01 0.10 0.75 -0.75 4.63 4.74 3kh1A1 ASP 83 HB2 -0.01 -0.03 -0.08 -0.04 2.71 2.54 3kh1A1 ASP 83 HB3 0.01 0.13 0.10 -0.04 2.70 2.89 3kh1A1 THR 84 H 0.04 0.20 0.09 -0.55 8.28 8.06 3kh1A1 THR 84 HA 0.07 0.16 0.80 -0.75 4.39 4.67 3kh1A1 THR 84 HB 0.04 -0.04 0.06 -0.04 4.32 4.34 3kh1A1 THR 84 HG23 0.05 0.04 -0.08 -0.04 1.22 1.18 3kh1A1 PHE 85 H 0.19 0.17 0.06 -0.55 8.34 8.21 3kh1A1 PHE 85 HA -0.06 0.00 0.45 -0.75 4.62 4.25 3kh1A1 PHE 85 HB2 -0.06 0.08 0.09 -0.04 3.15 3.22 3kh1A1 PHE 85 HB3 -0.01 -0.00 0.11 -0.04 3.06 3.11 3kh1A1 PHE 85 HD2 -0.06 -0.00 -0.02 -0.04 7.28 7.16 3kh1A1 PHE 85 HE2 -0.01 0.07 -0.07 -0.04 7.38 7.33 3kh1A1 PHE 85 HZ 0.08 0.04 -0.12 -0.04 7.32 7.28 3kh1A1 ILE 86 H -0.54 0.10 0.18 -0.55 8.25 7.44 3kh1A1 ILE 86 HA -0.23 0.16 0.23 -0.75 4.18 3.58 3kh1A1 ILE 86 HB -0.29 0.03 0.13 -0.04 1.89 1.73 3kh1A1 ILE 86 HG12 -0.33 -0.00 -0.03 -0.04 1.49 1.09 3kh1A1 ILE 86 HG13 -0.39 0.02 -0.10 -0.04 1.21 0.71 3kh1A1 ILE 86 HG23 -1.01 -0.01 -0.01 -0.04 0.93 -0.14 3kh1A1 ILE 86 HD13 -0.13 0.02 0.02 -0.04 0.88 0.75 3kh1A1 HIS 87 H -1.22 -0.00 -0.30 -0.55 8.41 6.35 3kh1A1 HIS 87 HA -0.13 0.22 0.59 -0.75 4.63 4.55 3kh1A1 HIS 87 HB2 -0.18 0.01 -0.02 -0.04 3.26 3.03 3kh1A1 HIS 87 HB3 -0.00 0.04 0.10 -0.04 3.20 3.30 3kh1A1 HIS 87 HD2 -0.06 0.07 -0.06 -0.04 6.97 6.87 3kh1A1 HIS 87 HE1 0.11 -0.00 -0.11 -0.04 7.75 7.70 3kh1A1 ASP 88 H -0.03 0.51 -0.45 -0.55 8.40 7.89 3kh1A1 ASP 88 HA 0.15 0.00 0.60 -0.75 4.63 4.63 3kh1A1 ASP 88 HB2 0.16 0.00 0.15 -0.04 2.71 2.98 3kh1A1 ASP 88 HB3 0.12 0.00 0.02 -0.04 2.70 2.80 3kh1A1 GLU 89 H 0.07 0.28 0.13 -0.55 8.60 8.54 3kh1A1 GLU 89 HA 0.03 0.12 0.41 -0.75 4.29 4.10 3kh1A1 ALA 90 H 0.05 0.06 -0.12 -0.55 8.40 7.85 3kh1A1 ALA 90 HA 0.03 0.09 0.27 -0.75 4.34 3.97 3kh1A1 ALA 90 HB3 0.04 0.01 0.05 -0.04 1.41 1.48 3kh1A1 ASP 94 HA 0.03 -0.06 0.20 -0.75 4.63 4.05 3kh1A1 LYS 95 H 0.04 0.30 0.20 -0.55 8.42 8.41 3kh1A1 LYS 95 HA 0.05 0.10 0.21 -0.75 4.32 3.94 3kh1A1 LYS 95 HB2 0.05 0.12 0.16 -0.04 1.87 2.16 3kh1A1 LYS 95 HB3 0.06 -0.04 0.13 -0.04 1.79 1.90 3kh1A1 LYS 95 HG2 0.09 -0.08 0.01 -0.04 1.46 1.43 3kh1A1 LYS 95 HG3 0.06 0.07 -0.02 -0.04 1.46 1.53 3kh1A1 LYS 95 HD2 0.09 -0.04 -0.11 -0.04 1.69 1.59 3kh1A1 LYS 95 HD3 0.13 -0.03 -0.09 -0.04 1.68 1.65 3kh1A1 LYS 95 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 3kh1A1 LYS 95 HE3 0.05 0.05 -0.02 -0.04 2.99 3.02 3kh1A1 GLU 96 H 0.06 0.16 -0.05 -0.55 8.60 8.23 3kh1A1 GLU 96 HA 0.13 0.07 0.41 -0.75 4.29 4.14 3kh1A1 GLU 97 H 0.06 0.16 -0.28 -0.55 8.60 7.99 3kh1A1 GLU 97 HA 0.07 0.04 0.42 -0.75 4.29 4.07 3kh1A1 GLU 97 HB2 0.04 -0.01 0.07 -0.04 2.09 2.14 3kh1A1 GLU 97 HB3 0.04 0.13 0.09 -0.04 1.99 2.21 3kh1A1 ARG 98 H 0.05 0.69 -0.00 -0.55 8.46 8.65 3kh1A1 ARG 98 HA 0.02 0.00 0.42 -0.75 4.34 4.03 3kh1A1 ARG 98 HB2 0.05 0.10 0.15 -0.04 1.90 2.16 3kh1A1 ARG 98 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.72 3kh1A1 ARG 98 HG2 0.02 0.00 0.03 -0.04 1.67 1.67 3kh1A1 ARG 98 HG3 0.03 0.09 -0.04 -0.04 1.67 1.71 3kh1A1 ARG 98 HD2 0.01 0.13 0.07 -0.04 3.22 3.39 3kh1A1 ARG 98 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 3kh1A1 GLU 99 H 0.10 0.67 -0.14 -0.55 8.60 8.69 3kh1A1 GLU 99 HA -0.03 0.02 0.42 -0.75 4.29 3.95 3kh1A1 GLU 99 HB2 0.32 0.10 0.12 -0.04 2.09 2.58 3kh1A1 GLU 99 HB3 0.37 -0.08 0.01 -0.04 1.99 2.26 3kh1A1 GLU 99 HG2 0.05 -0.06 -0.09 -0.04 2.34 2.20 3kh1A1 GLU 99 HG3 0.11 0.15 0.02 -0.04 2.34 2.59 3kh1A1 ARG 100 H 0.18 0.61 -0.05 -0.55 8.46 8.65 3kh1A1 ARG 100 HA 0.33 -0.03 0.43 -0.75 4.34 4.32 3kh1A1 ARG 100 HB2 0.19 0.02 0.13 -0.04 1.90 2.19 3kh1A1 ARG 100 HB3 0.12 0.08 0.21 -0.04 1.80 2.17 3kh1A1 ARG 100 HG2 0.10 0.01 -0.20 -0.04 1.67 1.55 3kh1A1 ARG 100 HG3 0.15 -0.06 0.01 -0.04 1.67 1.74 3kh1A1 ARG 100 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.21 3kh1A1 ARG 100 HD3 0.09 -0.01 -0.02 -0.04 3.22 3.24 3kh1A1 LYS 101 H 0.06 0.58 -0.11 -0.55 8.42 8.40 3kh1A1 LYS 101 HA 0.04 0.01 0.46 -0.75 4.32 4.08 3kh1A1 ALA 102 H -0.03 0.54 -0.14 -0.55 8.40 8.22 3kh1A1 ALA 102 HA -0.09 0.02 0.44 -0.75 4.34 3.96 3kh1A1 ALA 102 HB3 -0.16 0.01 0.19 -0.04 1.41 1.41 3kh1A1 ALA 103 H -0.15 0.73 -0.06 -0.55 8.40 8.38 3kh1A1 ALA 103 HA -0.23 -0.09 0.46 -0.75 4.34 3.73 3kh1A1 ALA 103 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 3kh1A1 ALA 104 H 0.06 0.51 -0.16 -0.55 8.40 8.27 3kh1A1 ALA 104 HA 0.11 -0.02 0.38 -0.75 4.34 4.06 3kh1A1 ALA 104 HB3 0.06 0.02 0.09 -0.04 1.41 1.55 3kh1A1 ARG 105 H -0.02 0.44 -0.17 -0.55 8.46 8.16 3kh1A1 ARG 105 HA 0.01 0.07 0.38 -0.75 4.34 4.04 3kh1A1 ARG 105 HB2 -0.02 0.00 0.09 -0.04 1.90 1.93 3kh1A1 ARG 105 HB3 -0.05 0.03 0.13 -0.04 1.80 1.87 3kh1A1 ARG 105 HG2 -0.03 0.01 -0.20 -0.04 1.67 1.41 3kh1A1 ARG 105 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 3kh1A1 ARG 105 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3kh1A1 ARG 105 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3kh1A1 LEU 106 H -0.12 0.67 0.02 -0.55 8.37 8.40 3kh1A1 LEU 106 HA -0.05 0.10 0.40 -0.75 4.35 4.04 3kh1A1 LEU 106 HB2 -0.42 0.04 0.09 -0.04 1.64 1.30 3kh1A1 LEU 106 HB3 -0.31 -0.05 -0.08 -0.04 1.64 1.16 3kh1A1 LEU 106 HG -0.16 -0.01 -0.01 -0.04 1.64 1.42 3kh1A1 LEU 106 HD13 -0.26 0.00 -0.07 -0.04 0.93 0.56 3kh1A1 LEU 106 HD23 -0.19 0.00 -0.06 -0.04 0.89 0.60 3kh1A1 PHE 107 H -0.24 0.36 0.12 -0.55 8.34 8.03 3kh1A1 PHE 107 HA -0.08 0.02 0.55 -0.75 4.62 4.35 3kh1A1 PHE 107 HB2 0.04 0.19 0.11 -0.04 3.15 3.45 3kh1A1 PHE 107 HB3 0.01 -0.03 0.16 -0.04 3.06 3.16 3kh1A1 PHE 107 HD2 -0.06 0.04 0.04 -0.04 7.28 7.26 3kh1A1 PHE 107 HE2 -0.04 0.01 -0.01 -0.04 7.38 7.29 3kh1A1 PHE 107 HZ 0.02 0.09 -0.01 -0.04 7.32 7.38 3kh1A1 GLY 108 H 0.09 0.23 -0.71 -0.55 8.43 7.49 3kh1A1 GLY 108 HA2 0.07 -0.08 0.26 -0.51 4.01 3.75 3kh1A1 GLY 108 HA3 0.06 0.20 0.28 -0.51 4.01 4.04 3kh1A1 LEU 109 H 0.09 0.36 -0.49 -0.55 8.37 7.79 3kh1A1 LEU 109 HA 0.05 0.02 0.61 -0.75 4.35 4.28 3kh1A1 LEU 109 HB2 0.28 0.07 0.06 -0.04 1.64 2.02 3kh1A1 LEU 109 HB3 0.12 -0.04 -0.04 -0.04 1.64 1.64 3kh1A1 LEU 109 HG 0.06 0.22 0.14 -0.04 1.64 2.02 3kh1A1 LEU 109 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 3kh1A1 LEU 109 HD23 0.03 -0.03 0.00 -0.04 0.89 0.85 3kh1A1 LEU 110 H -0.03 0.37 -0.25 -0.55 8.37 7.92 3kh1A1 LEU 110 HA -0.07 0.09 0.32 -0.75 4.35 3.94 3kh1A1 LEU 110 HB2 -0.12 0.13 0.01 -0.04 1.64 1.62 3kh1A1 LEU 110 HB3 -0.14 -0.15 0.00 -0.04 1.64 1.32 3kh1A1 LEU 110 HG -0.86 0.05 0.00 -0.04 1.64 0.79 3kh1A1 LEU 110 HD13 -0.68 -0.04 -0.07 -0.04 0.93 0.10 3kh1A1 LEU 110 HD23 -0.41 -0.00 -0.01 -0.04 0.89 0.43 3kh1A1 PRO 111 HA 0.00 0.22 0.57 -0.51 4.44 4.72 3kh1A1 PRO 111 HB2 -0.00 -0.21 0.02 -0.04 2.28 2.04 3kh1A1 PRO 111 HB3 -0.01 0.06 0.17 -0.04 2.02 2.19 3kh1A1 PRO 111 HG2 -0.01 -0.05 0.10 -0.04 2.03 2.03 3kh1A1 PRO 111 HG3 -0.02 0.17 0.18 -0.04 2.03 2.32 3kh1A1 PRO 111 HD2 -0.06 -0.00 0.18 -0.04 3.68 3.75 3kh1A1 PRO 111 HD3 -0.03 0.23 0.09 -0.04 3.65 3.90 3kh1A1 PRO 112 HA 0.02 0.15 0.28 -0.51 4.44 4.38 3kh1A1 PRO 112 HB2 0.02 -0.04 0.05 -0.04 2.28 2.27 3kh1A1 PRO 112 HB3 0.02 0.05 0.06 -0.04 2.02 2.12 3kh1A1 PRO 112 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 3kh1A1 PRO 112 HG3 0.03 0.14 0.10 -0.04 2.03 2.25 3kh1A1 PRO 112 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 3kh1A1 PRO 112 HD3 0.02 0.26 0.23 -0.04 3.65 4.13 3kh1A1 ASP 113 H 0.01 0.13 -0.18 -0.55 8.40 7.81 3kh1A1 ASP 113 HA 0.01 0.09 0.47 -0.75 4.63 4.45 3kh1A1 ASP 113 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 3kh1A1 ASP 113 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 3kh1A1 GLN 114 H 0.02 0.20 -0.18 -0.55 8.47 7.96 3kh1A1 GLN 114 HA 0.12 0.02 0.48 -0.75 4.36 4.22 3kh1A1 GLN 114 HB2 -0.01 0.13 0.10 -0.04 2.15 2.32 3kh1A1 GLN 114 HB3 0.04 0.02 0.03 -0.04 2.02 2.06 3kh1A1 GLN 114 HG2 0.17 -0.02 0.00 -0.04 2.40 2.52 3kh1A1 GLN 114 HG3 0.05 -0.07 -0.00 -0.04 2.39 2.33 3kh1A1 GLN 114 HE21 0.03 0.04 0.01 -0.04 6.97 7.01 3kh1A1 GLN 114 HE22 0.15 -0.03 0.00 -0.04 7.69 7.78 3kh1A1 ALA 115 H 0.02 0.68 -0.21 -0.55 8.40 8.34 3kh1A1 ALA 115 HA 0.05 0.08 0.39 -0.75 4.34 4.10 3kh1A1 ALA 115 HB3 0.05 0.06 -0.13 -0.04 1.41 1.35 3kh1A1 ALA 116 H 0.02 0.55 -0.24 -0.55 8.40 8.19 3kh1A1 ALA 116 HA 0.02 0.01 0.45 -0.75 4.34 4.07 3kh1A1 ALA 116 HB3 0.01 0.03 0.08 -0.04 1.41 1.48 3kh1A1 GLU 117 H -0.00 0.52 -0.10 -0.55 8.60 8.48 3kh1A1 GLU 117 HA -0.09 0.00 0.40 -0.75 4.29 3.84 3kh1A1 GLU 117 HB2 -0.06 0.05 0.12 -0.04 2.09 2.17 3kh1A1 GLU 117 HB3 -0.02 0.03 0.22 -0.04 1.99 2.18 3kh1A1 GLU 117 HG2 -0.49 -0.03 -0.26 -0.04 2.34 1.53 3kh1A1 GLU 117 HG3 -0.18 -0.04 0.02 -0.04 2.34 2.10 3kh1A1 TYR 118 H 0.06 0.85 -0.04 -0.55 8.29 8.61 3kh1A1 TYR 118 HA -0.18 0.05 0.41 -0.75 4.56 4.09 3kh1A1 TYR 118 HB2 -0.27 0.19 0.13 -0.04 3.06 3.07 3kh1A1 TYR 118 HB3 -0.42 -0.03 0.02 -0.04 2.98 2.52 3kh1A1 TYR 118 HD2 -0.03 0.11 0.08 -0.04 7.15 7.26 3kh1A1 TYR 118 HE2 0.02 -0.00 0.00 -0.04 6.85 6.83 3kh1A1 SER 119 H -0.27 0.60 -0.11 -0.55 8.46 8.13 3kh1A1 SER 119 HA -0.31 0.00 0.53 -0.75 4.49 3.96 3kh1A1 SER 119 HB2 0.00 0.07 0.16 -0.04 3.95 4.14 3kh1A1 SER 119 HB3 0.15 0.08 -0.03 -0.04 3.93 4.08 3kh1A1 ALA 120 H -0.07 0.66 -0.23 -0.55 8.40 8.22 3kh1A1 ALA 120 HA -0.02 0.01 0.42 -0.75 4.34 4.00 3kh1A1 ALA 120 HB3 -0.05 0.04 0.09 -0.04 1.41 1.46 3kh1A1 LEU 121 H -0.10 0.46 -0.21 -0.55 8.37 7.98 3kh1A1 LEU 121 HA -0.03 -0.01 0.42 -0.75 4.35 3.98 3kh1A1 LEU 121 HB2 -0.18 0.12 0.12 -0.04 1.64 1.67 3kh1A1 LEU 121 HB3 -0.06 0.09 0.09 -0.04 1.64 1.72 3kh1A1 LEU 121 HG 0.03 0.00 -0.14 -0.04 1.64 1.49 3kh1A1 LEU 121 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.82 3kh1A1 LEU 121 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.74 3kh1A1 TRP 122 H 0.15 0.53 -0.15 -0.55 7.97 7.95 3kh1A1 TRP 122 HA 0.13 0.07 0.51 -0.75 4.62 4.58 3kh1A1 TRP 122 HB2 0.16 0.06 0.08 -0.04 3.23 3.48 3kh1A1 TRP 122 HB3 0.00 0.05 0.20 -0.04 3.23 3.45 3kh1A1 TRP 122 HD1 0.20 0.07 0.13 -0.04 7.22 7.57 3kh1A1 TRP 122 HE1 0.18 0.06 0.02 -0.04 10.20 10.41 3kh1A1 TRP 122 HE3 0.14 0.03 0.06 -0.04 7.59 7.78 3kh1A1 TRP 122 HZ2 0.10 0.01 -0.06 -0.04 7.44 7.45 3kh1A1 TRP 122 HZ3 0.12 0.00 -0.03 -0.04 7.13 7.18 3kh1A1 TRP 122 HH2 0.09 -0.02 -0.26 -0.04 7.19 6.95 3kh1A1 GLN 123 H -0.03 0.53 -0.14 -0.55 8.47 8.28 3kh1A1 GLN 123 HA -0.78 0.00 0.34 -0.75 4.36 3.17 3kh1A1 GLN 123 HB2 -0.11 0.08 0.18 -0.04 2.15 2.26 3kh1A1 GLN 123 HB3 -0.20 0.00 0.02 -0.04 2.02 1.81 3kh1A1 GLN 123 HG2 -0.27 0.00 0.01 -0.04 2.40 2.10 3kh1A1 GLN 123 HG3 -0.06 0.05 0.06 -0.04 2.39 2.40 3kh1A1 GLN 123 HE21 0.13 -0.01 -0.13 -0.04 6.97 6.92 3kh1A1 GLN 123 HE22 0.33 -0.01 -0.07 -0.04 7.69 7.90 3kh1A1 GLU 124 H -0.08 0.59 -0.24 -0.55 8.60 8.32 3kh1A1 GLU 124 HA -0.09 -0.01 0.44 -0.75 4.29 3.88 3kh1A1 GLU 124 HB2 -0.04 0.07 0.12 -0.04 2.09 2.19 3kh1A1 GLU 124 HB3 -0.01 0.19 0.19 -0.04 1.99 2.33 3kh1A1 GLU 124 HG2 -0.01 -0.05 -0.16 -0.04 2.34 2.08 3kh1A1 GLU 124 HG3 -0.04 -0.08 0.07 -0.04 2.34 2.24 3kh1A1 TYR 125 H 0.09 0.57 -0.13 -0.55 8.29 8.26 3kh1A1 TYR 125 HA -0.04 -0.06 0.44 -0.75 4.56 4.14 3kh1A1 TYR 125 HB2 0.06 0.01 0.12 -0.04 3.06 3.21 3kh1A1 TYR 125 HB3 0.04 0.17 0.22 -0.04 2.98 3.38 3kh1A1 TYR 125 HD2 0.08 0.00 -0.04 -0.04 7.15 7.15 3kh1A1 TYR 125 HE2 0.04 -0.01 -0.18 -0.04 6.85 6.66 3kh1A1 GLU 126 H -0.19 0.49 -0.14 -0.55 8.60 8.22 3kh1A1 GLU 126 HA -0.22 0.05 0.36 -0.75 4.29 3.73 3kh1A1 GLU 126 HB2 -0.46 0.02 0.11 -0.04 2.09 1.73 3kh1A1 GLU 126 HB3 -0.21 -0.03 0.02 -0.04 1.99 1.72 3kh1A1 GLU 126 HG2 -0.50 0.16 0.06 -0.04 2.34 2.02 3kh1A1 GLU 126 HG3 -0.74 -0.08 -0.03 -0.04 2.34 1.45 3kh1A1 ALA 127 H -0.19 0.38 -0.25 -0.55 8.40 7.79 3kh1A1 ALA 127 HA -0.13 0.08 0.43 -0.75 4.34 3.98 3kh1A1 ALA 127 HB3 -0.11 -0.03 0.08 -0.04 1.41 1.31 3kh1A1 ARG 128 H -0.18 0.38 -0.29 -0.55 8.46 7.82 3kh1A1 ARG 128 HA -0.14 -0.11 0.14 -0.75 4.34 3.49 3kh1A1 ARG 128 HB2 -0.12 -0.06 0.07 -0.04 1.90 1.74 3kh1A1 ARG 128 HB3 -0.25 0.10 -0.01 -0.04 1.80 1.61 3kh1A1 ARG 128 HG2 -0.18 0.21 -0.41 -0.04 1.67 1.26 3kh1A1 ARG 128 HG3 -0.11 0.08 -0.23 -0.04 1.67 1.36 3kh1A1 ARG 128 HD2 -0.11 -0.06 -0.01 -0.04 3.22 3.00 3kh1A1 ARG 128 HD3 -0.17 -0.01 -0.03 -0.04 3.22 2.97 3kh1A1 GLU 129 H -0.07 -0.03 -0.19 -0.55 8.60 7.76 3kh1A1 GLU 129 HA -0.05 0.25 0.84 -0.75 4.29 4.58 3kh1A1 GLU 129 HB2 -0.05 -0.11 0.04 -0.04 2.09 1.93 3kh1A1 GLU 129 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 3kh1A1 GLU 129 HG2 -0.05 0.03 -0.03 -0.04 2.34 2.25 3kh1A1 GLU 129 HG3 -0.06 0.31 -0.22 -0.04 2.34 2.33 3kh1A1 THR 130 H -0.04 0.01 0.08 -0.55 8.28 7.77 3kh1A1 THR 130 HA -0.02 0.18 0.30 -0.75 4.39 4.09 3kh1A1 THR 130 HB -0.02 -0.05 0.15 -0.04 4.32 4.36 3kh1A1 THR 130 HG23 -0.03 0.04 0.05 -0.04 1.22 1.24 3kh1A1 ALA 131 H -0.01 0.17 0.16 -0.55 8.40 8.16 3kh1A1 ALA 131 HA 0.00 0.22 0.47 -0.75 4.34 4.27 3kh1A1 ALA 131 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 3kh1A1 ASP 132 H 0.00 0.10 -0.09 -0.55 8.40 7.86 3kh1A1 ASP 132 HA 0.05 0.05 0.44 -0.75 4.63 4.43 3kh1A1 ASP 132 HB2 0.01 -0.02 0.03 -0.04 2.71 2.69 3kh1A1 ASP 132 HB3 0.03 0.13 -0.10 -0.04 2.70 2.72 3kh1A1 ALA 133 H 0.01 -0.01 -0.36 -0.55 8.40 7.50 3kh1A1 ALA 133 HA 0.06 0.11 0.45 -0.75 4.34 4.20 3kh1A1 ALA 133 HB3 -0.05 0.01 -0.02 -0.04 1.41 1.31 3kh1A1 ARG 134 H 0.01 0.51 -0.30 -0.55 8.46 8.13 3kh1A1 ARG 134 HA -0.04 0.11 0.41 -0.75 4.34 4.06 3kh1A1 ARG 134 HB2 0.03 -0.01 0.07 -0.04 1.90 1.96 3kh1A1 ARG 134 HB3 0.02 0.02 -0.24 -0.04 1.80 1.57 3kh1A1 ARG 134 HG2 -0.03 0.05 -0.08 -0.04 1.67 1.57 3kh1A1 ARG 134 HG3 -0.02 0.02 -0.35 -0.04 1.67 1.27 3kh1A1 ARG 134 HD2 0.00 0.12 -0.04 -0.04 3.22 3.27 3kh1A1 ARG 134 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 3kh1A1 PHE 135 H 0.16 0.39 -0.13 -0.55 8.34 8.21 3kh1A1 PHE 135 HA -0.02 0.05 0.53 -0.75 4.62 4.42 3kh1A1 PHE 135 HB2 -0.02 -0.01 0.19 -0.04 3.15 3.27 3kh1A1 PHE 135 HB3 -0.03 0.00 0.16 -0.04 3.06 3.15 3kh1A1 PHE 135 HD2 -0.03 0.08 -0.03 -0.04 7.28 7.25 3kh1A1 PHE 135 HE2 -0.01 0.04 -0.15 -0.04 7.38 7.21 3kh1A1 PHE 135 HZ 0.02 0.14 -0.22 -0.04 7.32 7.22 3kh1A1 ALA 136 H 0.08 0.55 -0.05 -0.55 8.40 8.44 3kh1A1 ALA 136 HA -0.11 0.03 0.41 -0.75 4.34 3.93 3kh1A1 ALA 136 HB3 0.14 0.02 0.15 -0.04 1.41 1.68 3kh1A1 ASP 137 H -0.04 0.64 -0.16 -0.55 8.40 8.29 3kh1A1 ASP 137 HA -0.03 -0.01 0.36 -0.75 4.63 4.19 3kh1A1 ASP 137 HB2 -0.28 0.11 0.15 -0.04 2.71 2.64 3kh1A1 ASP 137 HB3 -0.11 0.09 0.13 -0.04 2.70 2.77 3kh1A1 ALA 138 H -0.10 0.54 -0.20 -0.55 8.40 8.09 3kh1A1 ALA 138 HA -0.06 -0.02 0.32 -0.75 4.34 3.82 3kh1A1 ALA 138 HB3 -0.10 0.04 0.23 -0.04 1.41 1.54 3kh1A1 LEU 139 H -0.29 0.56 -0.16 -0.55 8.37 7.93 3kh1A1 LEU 139 HA -0.21 -0.04 0.39 -0.75 4.35 3.74 3kh1A1 LEU 139 HB2 -0.27 0.16 0.17 -0.04 1.64 1.65 3kh1A1 LEU 139 HB3 -0.26 -0.03 0.06 -0.04 1.64 1.38 3kh1A1 LEU 139 HG -0.86 0.11 0.08 -0.04 1.64 0.92 3kh1A1 LEU 139 HD13 -0.48 0.04 0.00 -0.04 0.93 0.44 3kh1A1 LEU 139 HD23 -0.33 -0.03 -0.02 -0.04 0.89 0.47 3kh1A1 ASP 140 H -0.10 0.58 -0.11 -0.55 8.40 8.23 3kh1A1 ASP 140 HA -0.04 -0.03 0.42 -0.75 4.63 4.22 3kh1A1 ASP 140 HB2 -0.04 0.08 0.10 -0.04 2.71 2.81 3kh1A1 ASP 140 HB3 0.06 0.11 0.09 -0.04 2.70 2.92 3kh1A1 ARG 141 H -0.03 0.52 -0.30 -0.55 8.46 8.10 3kh1A1 ARG 141 HA 0.02 0.04 0.60 -0.75 4.34 4.24 3kh1A1 ARG 141 HB2 -0.02 0.10 0.05 -0.04 1.90 1.98 3kh1A1 ARG 141 HB3 0.01 -0.10 -0.01 -0.04 1.80 1.67 3kh1A1 ARG 141 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 3kh1A1 ARG 141 HG3 -0.03 -0.00 -0.09 -0.04 1.67 1.51 3kh1A1 ARG 141 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 3kh1A1 ARG 141 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 3kh1A1 LEU 142 H -0.04 0.47 -0.14 -0.55 8.37 8.11 3kh1A1 LEU 142 HA 0.04 -0.01 0.52 -0.75 4.35 4.15 3kh1A1 LEU 142 HB2 -0.04 0.05 0.11 -0.04 1.64 1.72 3kh1A1 LEU 142 HB3 -0.08 0.14 0.19 -0.04 1.64 1.85 3kh1A1 LEU 142 HG -0.02 -0.04 -0.26 -0.04 1.64 1.28 3kh1A1 LEU 142 HD13 0.11 -0.02 0.02 -0.04 0.93 1.00 3kh1A1 LEU 142 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 3kh1A1 GLN 143 H -0.05 0.52 -0.11 -0.55 8.47 8.28 3kh1A1 GLN 143 HA -0.04 -0.02 0.30 -0.75 4.36 3.85 3kh1A1 GLN 143 HB2 -0.22 0.08 0.08 -0.04 2.15 2.05 3kh1A1 GLN 143 HB3 -0.10 0.13 0.09 -0.04 2.02 2.10 3kh1A1 GLN 143 HG2 -0.20 -0.08 0.01 -0.04 2.40 2.09 3kh1A1 GLN 143 HG3 -0.54 0.01 -0.06 -0.04 2.39 1.76 3kh1A1 GLN 143 HE21 -0.09 -0.04 -0.09 -0.04 6.97 6.72 3kh1A1 GLN 143 HE22 0.09 0.00 -0.05 -0.04 7.69 7.68 3kh1A1 PRO 144 HA -0.01 0.01 0.48 -0.51 4.44 4.41 3kh1A1 PRO 144 HB2 0.05 0.05 -0.07 -0.04 2.28 2.27 3kh1A1 PRO 144 HB3 0.01 -0.08 0.07 -0.04 2.02 1.98 3kh1A1 PRO 144 HG2 0.05 0.09 0.07 -0.04 2.03 2.20 3kh1A1 PRO 144 HG3 0.07 -0.02 0.05 -0.04 2.03 2.08 3kh1A1 PRO 144 HD2 0.05 0.19 -0.44 -0.04 3.68 3.44 3kh1A1 PRO 144 HD3 0.09 0.18 0.05 -0.04 3.65 3.93 3kh1A1 LEU 145 H 0.09 0.42 -0.32 -0.55 8.37 8.02 3kh1A1 LEU 145 HA 0.13 -0.02 0.59 -0.75 4.35 4.29 3kh1A1 LEU 145 HB2 0.15 0.18 0.16 -0.04 1.64 2.09 3kh1A1 LEU 145 HB3 0.29 -0.06 0.03 -0.04 1.64 1.86 3kh1A1 LEU 145 HG 0.16 0.26 0.13 -0.04 1.64 2.15 3kh1A1 LEU 145 HD13 0.14 -0.01 0.00 -0.04 0.93 1.02 3kh1A1 LEU 145 HD23 0.43 -0.04 -0.03 -0.04 0.89 1.22 3kh1A1 LEU 146 H 0.11 0.53 -0.06 -0.55 8.37 8.40 3kh1A1 LEU 146 HA 0.15 0.02 0.44 -0.75 4.35 4.20 3kh1A1 LEU 146 HB2 0.17 0.19 0.16 -0.04 1.64 2.12 3kh1A1 LEU 146 HB3 0.11 -0.04 0.01 -0.04 1.64 1.68 3kh1A1 LEU 146 HG 0.07 0.17 -0.02 -0.04 1.64 1.82 3kh1A1 LEU 146 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 3kh1A1 LEU 146 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.94 3kh1A1 HIS 147 H 0.23 0.46 -0.19 -0.55 8.41 8.36 3kh1A1 HIS 147 HA 0.02 0.04 0.42 -0.75 4.63 4.36 3kh1A1 HIS 147 HB2 -0.02 0.02 0.18 -0.04 3.26 3.40 3kh1A1 HIS 147 HB3 -0.03 0.06 0.02 -0.04 3.20 3.21 3kh1A1 HIS 147 HD2 0.05 0.09 -0.01 -0.04 6.97 7.05 3kh1A1 HIS 147 HE1 0.18 -0.09 0.01 -0.04 7.75 7.79 3kh1A1 ASN 148 H -0.18 0.64 -0.07 -0.55 8.53 8.37 3kh1A1 ASN 148 HA -0.40 -0.12 0.39 -0.75 4.76 3.88 3kh1A1 ASN 148 HB2 -1.08 0.24 0.23 -0.04 2.88 2.24 3kh1A1 ASN 148 HB3 -2.68 0.03 0.01 -0.04 2.79 0.11 3kh1A1 ASN 148 HD21 -0.70 -0.06 -0.04 -0.04 7.03 6.19 3kh1A1 ASN 148 HD22 -0.88 0.16 -0.03 -0.04 7.74 6.95 3kh1A1 PHE 149 H 0.08 0.55 -0.31 -0.55 8.34 8.11 3kh1A1 PHE 149 HA 0.26 -0.01 0.43 -0.75 4.62 4.55 3kh1A1 PHE 149 HB2 0.20 0.04 0.10 -0.04 3.15 3.44 3kh1A1 PHE 149 HB3 0.10 0.12 0.14 -0.04 3.06 3.38 3kh1A1 PHE 149 HD2 0.23 0.01 -0.09 -0.04 7.28 7.39 3kh1A1 PHE 149 HE2 0.10 -0.03 -0.09 -0.04 7.38 7.32 3kh1A1 PHE 149 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.29 3kh1A1 GLU 150 H 0.10 0.44 -0.07 -0.55 8.60 8.52 3kh1A1 GLU 150 HA 0.05 0.03 0.43 -0.75 4.29 4.04 3kh1A1 GLU 150 HB2 -0.08 0.03 0.20 -0.04 2.09 2.20 3kh1A1 GLU 150 HB3 -0.04 0.06 0.12 -0.04 1.99 2.10 3kh1A1 GLU 150 HG2 0.08 0.23 0.12 -0.04 2.34 2.72 3kh1A1 GLU 150 HG3 -0.02 -0.11 0.04 -0.04 2.34 2.20 3kh1A1 THR 151 H -0.15 0.36 -0.22 -0.55 8.28 7.72 3kh1A1 THR 151 HA -0.13 0.25 0.69 -0.75 4.39 4.44 3kh1A1 THR 151 HB -0.09 0.01 0.15 -0.04 4.32 4.34 3kh1A1 THR 151 HG23 -0.06 0.02 -0.10 -0.04 1.22 1.05 3kh1A1 GLU 152 H -0.51 0.40 -0.46 -0.55 8.60 7.48 3kh1A1 GLU 152 HA -2.10 0.03 0.33 -0.75 4.29 1.80 3kh1A1 GLU 152 HB2 -0.26 0.12 -0.01 -0.04 2.09 1.90 3kh1A1 GLU 152 HB3 -0.41 -0.01 0.15 -0.04 1.99 1.67 3kh1A1 GLU 152 HG2 -0.49 0.02 0.01 -0.04 2.34 1.84 3kh1A1 GLU 152 HG3 -0.28 0.06 -0.25 -0.04 2.34 1.83 3kh1A1 GLY 153 H -0.28 0.68 0.07 -0.55 8.43 8.35 3kh1A1 GLY 153 HA2 0.12 -0.18 0.37 -0.51 4.01 3.81 3kh1A1 GLY 153 HA3 0.28 0.36 0.70 -0.51 4.01 4.85 3kh1A1 GLY 154 H -0.16 0.08 -0.18 -0.55 8.43 7.63 3kh1A1 GLY 154 HA2 -0.03 0.18 0.30 -0.51 4.01 3.95 3kh1A1 GLY 154 HA3 -0.07 0.05 0.29 -0.51 4.01 3.77 3kh1A1 THR 155 H -0.14 -0.12 -0.23 -0.55 8.28 7.24 3kh1A1 THR 155 HA 0.10 0.28 0.80 -0.75 4.39 4.82 3kh1A1 THR 155 HB -0.13 -0.08 0.02 -0.04 4.32 4.09 3kh1A1 THR 155 HG23 -0.06 -0.02 -0.15 -0.04 1.22 0.95 3kh1A1 TRP 156 H -0.02 -0.04 -0.06 -0.55 7.97 7.30 3kh1A1 TRP 156 HA 0.17 -0.02 0.24 -0.75 4.62 4.26 3kh1A1 TRP 156 HB2 0.09 0.13 0.23 -0.04 3.23 3.63 3kh1A1 TRP 156 HB3 0.08 0.08 0.03 -0.04 3.23 3.38 3kh1A1 TRP 156 HD1 0.14 -0.03 -0.06 -0.04 7.22 7.23 3kh1A1 TRP 156 HE1 0.14 0.00 -0.07 -0.04 10.20 10.23 3kh1A1 TRP 156 HE3 0.13 0.30 -0.18 -0.04 7.59 7.80 3kh1A1 TRP 156 HZ2 0.13 -0.01 -0.02 -0.04 7.44 7.50 3kh1A1 TRP 156 HZ3 0.27 0.05 -0.21 -0.04 7.13 7.20 3kh1A1 TRP 156 HH2 0.23 0.04 -0.08 -0.04 7.19 7.34 3kh1A1 LYS 157 H 0.25 0.59 0.01 -0.55 8.42 8.72 3kh1A1 LYS 157 HA 0.15 0.00 0.40 -0.75 4.32 4.11 3kh1A1 LYS 157 HB2 0.10 0.18 0.17 -0.04 1.87 2.27 3kh1A1 LYS 157 HB3 0.08 0.00 0.03 -0.04 1.79 1.86 3kh1A1 LYS 157 HG2 0.12 0.00 -0.01 -0.04 1.46 1.53 3kh1A1 LYS 157 HG3 0.23 0.00 0.13 -0.04 1.46 1.77 3kh1A1 LYS 157 HD2 0.16 0.00 0.12 -0.04 1.69 1.92 3kh1A1 LYS 157 HD3 0.10 0.15 0.14 -0.04 1.68 2.03 3kh1A1 LYS 157 HE2 0.06 -0.07 0.02 -0.04 2.99 2.95 3kh1A1 LYS 157 HE3 0.07 -0.07 0.02 -0.04 2.99 2.97 3kh1A1 PRO 158 HA -0.03 0.08 0.42 -0.51 4.44 4.40 3kh1A1 PRO 158 HB2 -0.16 0.03 0.00 -0.04 2.28 2.11 3kh1A1 PRO 158 HB3 -0.11 -0.01 0.09 -0.04 2.02 1.96 3kh1A1 PRO 158 HG2 -0.00 0.21 0.06 -0.04 2.03 2.25 3kh1A1 PRO 158 HG3 -0.01 0.00 0.03 -0.04 2.03 2.01 3kh1A1 PRO 158 HD2 0.11 0.08 -0.46 -0.04 3.68 3.36 3kh1A1 PRO 158 HD3 0.07 0.18 0.04 -0.04 3.65 3.91 3kh1A1 HIS 159 H 0.20 0.32 -0.48 -0.55 8.41 7.90 3kh1A1 HIS 159 HA 0.05 0.16 0.72 -0.75 4.63 4.80 3kh1A1 HIS 159 HB2 0.20 0.11 0.04 -0.04 3.26 3.58 3kh1A1 HIS 159 HB3 0.28 -0.11 0.09 -0.04 3.20 3.42 3kh1A1 HIS 159 HD2 -0.13 0.23 0.06 -0.04 6.97 7.08 3kh1A1 HIS 159 HE1 -0.29 -0.02 -0.03 -0.04 7.75 7.36 3kh1A1 GLY 160 H 0.12 0.43 -0.23 -0.55 8.43 8.20 3kh1A1 GLY 160 HA2 0.07 0.03 0.30 -0.51 4.01 3.90 3kh1A1 GLY 160 HA3 0.07 0.01 0.41 -0.51 4.01 4.00 3kh1A1 VAL 161 H 0.19 0.53 -0.01 -0.55 8.24 8.40 3kh1A1 VAL 161 HA -0.08 0.05 0.43 -0.75 4.13 3.77 3kh1A1 VAL 161 HB 0.23 -0.07 0.08 -0.04 2.12 2.32 3kh1A1 VAL 161 HG13 -0.26 0.00 -0.06 -0.04 0.97 0.61 3kh1A1 VAL 161 HG23 0.34 0.02 -0.09 -0.04 0.95 1.19 3kh1A1 THR 162 H -0.15 0.06 0.23 -0.55 8.28 7.87 3kh1A1 THR 162 HA -0.13 0.30 0.89 -0.75 4.39 4.70 3kh1A1 THR 162 HB -0.08 0.04 0.09 -0.04 4.32 4.33 3kh1A1 THR 162 HG23 -0.04 0.09 -0.08 -0.04 1.22 1.15 3kh1A1 ARG 163 H -0.14 0.70 0.25 -0.55 8.46 8.71 3kh1A1 ARG 163 HA -0.21 0.00 0.41 -0.75 4.34 3.79 3kh1A1 ARG 163 HB2 -0.13 0.00 0.12 -0.04 1.90 1.85 3kh1A1 ARG 163 HB3 -0.09 -0.10 0.14 -0.04 1.80 1.71 3kh1A1 ARG 163 HG2 -0.07 0.00 -0.04 -0.04 1.67 1.52 3kh1A1 ARG 163 HG3 -0.07 -0.02 -0.29 -0.04 1.67 1.25 3kh1A1 ARG 163 HD2 -0.13 -0.06 0.06 -0.04 3.22 3.05 3kh1A1 ARG 163 HD3 -0.11 0.08 -0.06 -0.04 3.22 3.09 3kh1A1 ALA 164 H -0.08 0.20 -0.15 -0.55 8.40 7.82 3kh1A1 ALA 164 HA -0.04 0.09 0.39 -0.75 4.34 4.03 3kh1A1 ALA 164 HB3 -0.03 0.04 0.05 -0.04 1.41 1.42 3kh1A1 LYS 165 H -0.09 0.09 -0.27 -0.55 8.42 7.60 3kh1A1 LYS 165 HA 0.00 0.11 0.42 -0.75 4.32 4.10 3kh1A1 LYS 165 HB2 -0.25 -0.03 0.18 -0.04 1.87 1.73 3kh1A1 LYS 165 HB3 -0.27 0.04 0.03 -0.04 1.79 1.55 3kh1A1 LYS 165 HG2 -0.02 0.05 0.03 -0.04 1.46 1.48 3kh1A1 LYS 165 HG3 -0.07 -0.07 0.07 -0.04 1.46 1.35 3kh1A1 LYS 165 HD2 -0.20 -0.10 0.11 -0.04 1.69 1.46 3kh1A1 LYS 165 HD3 -0.11 0.03 0.04 -0.04 1.68 1.61 3kh1A1 LYS 165 HE2 -0.00 -0.03 0.04 -0.04 2.99 2.95 3kh1A1 LYS 165 HE3 -0.03 0.03 0.08 -0.04 2.99 3.03 3kh1A1 VAL 166 H -0.10 0.40 -0.09 -0.55 8.24 7.90 3kh1A1 VAL 166 HA 0.14 0.06 0.47 -0.75 4.13 4.04 3kh1A1 VAL 166 HB -0.12 0.05 0.13 -0.04 2.12 2.13 3kh1A1 VAL 166 HG13 0.08 -0.01 -0.08 -0.04 0.97 0.93 3kh1A1 VAL 166 HG23 -0.16 0.03 -0.04 -0.04 0.95 0.73 3kh1A1 ASP 167 H -0.03 0.61 -0.14 -0.55 8.40 8.29 3kh1A1 ASP 167 HA -0.00 -0.03 0.35 -0.75 4.63 4.19 3kh1A1 ASP 167 HB2 -0.02 0.12 0.13 -0.04 2.71 2.89 3kh1A1 ASP 167 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 3kh1A1 LYS 168 H 0.02 0.32 -0.44 -0.55 8.42 7.76 3kh1A1 LYS 168 HA 0.01 0.05 0.61 -0.75 4.32 4.24 3kh1A1 LYS 168 HB2 0.04 0.20 0.13 -0.04 1.87 2.19 3kh1A1 LYS 168 HB3 0.02 -0.03 0.05 -0.04 1.79 1.78 3kh1A1 LEU 169 H 0.05 0.39 -0.25 -0.55 8.37 8.01 3kh1A1 LEU 169 HA 0.00 0.11 0.63 -0.75 4.35 4.34 3kh1A1 LEU 169 HB2 0.08 0.11 0.13 -0.04 1.64 1.91 3kh1A1 LEU 169 HB3 0.02 -0.06 0.04 -0.04 1.64 1.61 3kh1A1 LEU 169 HG 0.08 0.13 0.01 -0.04 1.64 1.82 3kh1A1 LEU 169 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 3kh1A1 LEU 169 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 3kh1A1 LEU 170 H 0.03 0.32 -0.05 -0.55 8.37 8.12 3kh1A1 LEU 170 HA 0.03 -0.01 0.27 -0.75 4.35 3.89 3kh1A1 LEU 170 HB2 0.01 0.14 0.12 -0.04 1.64 1.87 3kh1A1 LEU 170 HB3 0.02 -0.07 0.03 -0.04 1.64 1.57 3kh1A1 LEU 170 HG 0.04 0.16 -0.03 -0.04 1.64 1.77 3kh1A1 LEU 170 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3kh1A1 LEU 170 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 3kh1A1 PRO 171 HA 0.00 -0.03 0.43 -0.51 4.44 4.33 3kh1A1 PRO 171 HB2 -0.01 0.10 -0.05 -0.04 2.28 2.28 3kh1A1 PRO 171 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.03 3kh1A1 PRO 171 HG2 -0.00 0.10 0.03 -0.04 2.03 2.11 3kh1A1 PRO 171 HG3 -0.00 -0.03 0.02 -0.04 2.03 1.98 3kh1A1 PRO 171 HD2 0.00 0.26 -0.53 -0.04 3.68 3.38 3kh1A1 PRO 171 HD3 0.01 0.21 0.01 -0.04 3.65 3.84 3kh1A1 ARG 172 H -0.01 0.50 -0.36 -0.55 8.46 8.04 3kh1A1 ARG 172 HA -0.02 0.08 0.51 -0.75 4.34 4.15 3kh1A1 ARG 172 HB2 -0.02 0.19 0.10 -0.04 1.90 2.13 3kh1A1 ARG 172 HB3 -0.04 -0.03 -0.06 -0.04 1.80 1.63 3kh1A1 ARG 172 HG2 -0.05 0.01 0.02 -0.04 1.67 1.61 3kh1A1 ARG 172 HG3 -0.03 -0.03 0.00 -0.04 1.67 1.57 3kh1A1 ARG 172 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 3kh1A1 ARG 172 HD3 -0.03 0.01 0.06 -0.04 3.22 3.22 3kh1A1 ILE 173 H -0.00 0.34 -0.14 -0.55 8.25 7.90 3kh1A1 ILE 173 HA -0.02 0.03 0.69 -0.75 4.18 4.13 3kh1A1 ILE 173 HB 0.02 0.08 0.14 -0.04 1.89 2.09 3kh1A1 ILE 173 HG12 -0.01 0.13 0.01 -0.04 1.49 1.58 3kh1A1 ILE 173 HG13 0.01 0.05 -0.02 -0.04 1.21 1.21 3kh1A1 ILE 173 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 3kh1A1 ILE 173 HD13 0.04 0.00 -0.16 -0.04 0.88 0.73 3kh1A1 GLU 174 H 0.01 0.49 -0.01 -0.55 8.60 8.55 3kh1A1 GLU 174 HA 0.02 0.01 0.28 -0.75 4.29 3.85 3kh1A1 GLU 174 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 3kh1A1 GLU 174 HB3 0.01 0.16 0.09 -0.04 1.99 2.21 3kh1A1 GLU 174 HG2 0.01 0.02 -0.04 -0.04 2.34 2.28 3kh1A1 GLU 174 HG3 0.01 -0.01 -0.13 -0.04 2.34 2.17 3kh1A1 ALA 175 H 0.00 0.49 -0.39 -0.55 8.40 7.96 3kh1A1 ALA 175 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 3kh1A1 ALA 175 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 3kh1A1 GLY 176 H 0.03 0.38 -0.44 -0.55 8.43 7.85 3kh1A1 GLY 176 HA2 0.12 -0.00 0.57 -0.51 4.01 4.19 3kh1A1 GLY 176 HA3 0.11 0.08 0.18 -0.51 4.01 3.87 3kh1A1 SER 177 H 0.07 0.51 -0.05 -0.55 8.46 8.45 3kh1A1 SER 177 HA 0.11 0.11 0.60 -0.75 4.49 4.56 3kh1A1 SER 177 HB2 0.32 0.27 -0.06 -0.04 3.95 4.44 3kh1A1 SER 177 HB3 0.13 -0.04 0.02 -0.04 3.93 3.99 3kh1A1 LYS 178 H 0.05 0.23 0.15 -0.55 8.42 8.30 3kh1A1 LYS 178 HA 0.03 0.13 0.56 -0.75 4.32 4.29 3kh1A1 LYS 178 HB2 0.03 -0.01 0.15 -0.04 1.87 2.01 3kh1A1 LYS 178 HB3 0.02 0.01 0.06 -0.04 1.79 1.84 3kh1A1 LYS 178 HG2 0.02 0.05 0.06 -0.04 1.46 1.55 3kh1A1 LYS 178 HG3 0.02 0.05 0.08 -0.04 1.46 1.57 3kh1A1 ARG 179 H 0.06 0.16 -0.08 -0.55 8.46 8.05 3kh1A1 ARG 179 HA 0.01 0.00 0.41 -0.75 4.34 4.01 3kh1A1 ARG 179 HB2 0.09 0.03 0.10 -0.04 1.90 2.08 3kh1A1 ARG 179 HB3 0.02 0.00 0.08 -0.04 1.80 1.86 3kh1A1 ARG 179 HG2 -0.08 0.00 -0.04 -0.04 1.67 1.52 3kh1A1 ARG 179 HG3 -0.15 0.00 -0.11 -0.04 1.67 1.36 3kh1A1 ARG 179 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 3kh1A1 ARG 179 HD3 0.08 0.03 0.00 -0.04 3.22 3.29 3kh1A1 LEU 180 H -0.00 0.16 -0.21 -0.55 8.37 7.78 3kh1A1 LEU 180 HA -0.08 0.08 0.55 -0.75 4.35 4.14 3kh1A1 LEU 180 HB2 0.00 0.13 0.01 -0.04 1.64 1.74 3kh1A1 LEU 180 HB3 -0.05 0.02 0.00 -0.04 1.64 1.57 3kh1A1 LEU 180 HG -0.06 -0.07 0.00 -0.04 1.64 1.48 3kh1A1 LEU 180 HD13 0.01 0.03 -0.07 -0.04 0.93 0.86 3kh1A1 LEU 180 HD23 -0.37 0.00 -0.06 -0.04 0.89 0.42 3kh1A1 GLY 181 H 0.02 0.60 -0.25 -0.55 8.43 8.26 3kh1A1 GLY 181 HA2 0.03 0.02 0.42 -0.51 4.01 3.97 3kh1A1 GLY 181 HA3 0.02 0.08 0.24 -0.51 4.01 3.84 3kh1A1 ALA 182 H 0.02 0.55 -0.12 -0.55 8.40 8.31 3kh1A1 ALA 182 HA 0.00 0.02 0.50 -0.75 4.34 4.10 3kh1A1 ALA 182 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 3kh1A1 TYR 183 H 0.10 0.48 -0.17 -0.55 8.29 8.15 3kh1A1 TYR 183 HA -0.05 0.02 0.45 -0.75 4.56 4.22 3kh1A1 TYR 183 HB2 -0.10 0.03 0.12 -0.04 3.06 3.06 3kh1A1 TYR 183 HB3 -0.09 0.10 0.17 -0.04 2.98 3.13 3kh1A1 TYR 183 HD2 -0.07 0.02 -0.11 -0.04 7.15 6.95 3kh1A1 TYR 183 HE2 -0.07 0.00 -0.05 -0.04 6.85 6.69 3kh1A1 ALA 184 H 0.11 0.63 -0.12 -0.55 8.40 8.48 3kh1A1 ALA 184 HA 0.05 -0.00 0.42 -0.75 4.34 4.05 3kh1A1 ALA 184 HB3 0.07 0.03 0.11 -0.04 1.41 1.58 3kh1A1 ARG 185 H -0.00 0.66 -0.08 -0.55 8.46 8.48 3kh1A1 ARG 185 HA -0.01 -0.01 0.52 -0.75 4.34 4.09 3kh1A1 ARG 185 HB2 -0.02 0.10 0.14 -0.04 1.90 2.08 3kh1A1 ARG 185 HB3 -0.02 -0.05 0.00 -0.04 1.80 1.69 3kh1A1 ARG 185 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 3kh1A1 ARG 185 HG3 0.00 0.18 0.05 -0.04 1.67 1.86 3kh1A1 ARG 185 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 3kh1A1 ARG 185 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.12 3kh1A1 ALA 186 H -0.10 0.58 -0.17 -0.55 8.40 8.16 3kh1A1 ALA 186 HA -0.08 -0.00 0.47 -0.75 4.34 3.97 3kh1A1 ALA 186 HB3 -0.16 0.03 0.12 -0.04 1.41 1.36 3kh1A1 LEU 187 H -0.26 0.61 -0.11 -0.55 8.37 8.06 3kh1A1 LEU 187 HA -0.31 0.01 0.39 -0.75 4.35 3.69 3kh1A1 LEU 187 HB2 -0.48 0.07 0.10 -0.04 1.64 1.29 3kh1A1 LEU 187 HB3 -0.07 0.10 0.14 -0.04 1.64 1.77 3kh1A1 LEU 187 HG -0.04 -0.04 -0.12 -0.04 1.64 1.40 3kh1A1 LEU 187 HD13 -0.83 -0.00 -0.00 -0.04 0.93 0.06 3kh1A1 LEU 187 HD23 0.10 -0.00 -0.18 -0.04 0.89 0.77 3kh1A1 VAL 188 H -0.00 0.59 -0.13 -0.55 8.24 8.15 3kh1A1 VAL 188 HA 0.12 -0.01 0.46 -0.75 4.13 3.94 3kh1A1 VAL 188 HB -0.00 0.11 0.17 -0.04 2.12 2.36 3kh1A1 VAL 188 HG13 -0.12 -0.03 -0.10 -0.04 0.97 0.69 3kh1A1 VAL 188 HG23 0.14 0.03 0.02 -0.04 0.95 1.10 3kh1A1 ASP 189 H -0.03 0.66 -0.10 -0.55 8.40 8.38 3kh1A1 ASP 189 HA -0.04 -0.03 0.42 -0.75 4.63 4.23 3kh1A1 ASP 189 HB2 -0.04 0.14 0.18 -0.04 2.71 2.96 3kh1A1 ASP 189 HB3 -0.03 -0.05 -0.02 -0.04 2.70 2.57 3kh1A1 GLU 190 H 0.00 0.56 -0.21 -0.55 8.60 8.41 3kh1A1 GLU 190 HA 0.01 0.01 0.50 -0.75 4.29 4.06 3kh1A1 GLU 190 HB2 0.02 -0.00 0.11 -0.04 2.09 2.17 3kh1A1 GLU 190 HB3 0.13 0.13 0.15 -0.04 1.99 2.36 3kh1A1 GLU 190 HG2 0.25 -0.01 -0.02 -0.04 2.34 2.52 3kh1A1 GLU 190 HG3 0.26 -0.00 -0.19 -0.04 2.34 2.36 3kh1A1 ALA 191 H 0.22 0.60 -0.06 -0.55 8.40 8.61 3kh1A1 ALA 191 HA -0.09 0.02 0.46 -0.75 4.34 3.98 3kh1A1 ALA 191 HB3 0.37 0.02 0.05 -0.04 1.41 1.81 3kh1A1 VAL 192 H -0.05 0.53 -0.26 -0.55 8.24 7.92 3kh1A1 VAL 192 HA -0.09 0.17 0.45 -0.75 4.13 3.91 3kh1A1 VAL 192 HB -0.07 0.14 0.16 -0.04 2.12 2.31 3kh1A1 VAL 192 HG13 -0.06 -0.01 -0.10 -0.04 0.97 0.76 3kh1A1 VAL 192 HG23 -0.14 0.03 -0.07 -0.04 0.95 0.73 3kh1A1 ARG 193 H -0.06 0.46 -0.05 -0.55 8.46 8.26 3kh1A1 ARG 193 HA -0.05 -0.01 0.44 -0.75 4.34 3.97 3kh1A1 ARG 193 HB2 -0.05 0.11 0.20 -0.04 1.90 2.12 3kh1A1 ARG 193 HB3 -0.05 -0.04 0.04 -0.04 1.80 1.71 3kh1A1 ARG 193 HG2 -0.03 -0.06 0.07 -0.04 1.67 1.61 3kh1A1 ARG 193 HG3 -0.03 0.15 0.11 -0.04 1.67 1.86 3kh1A1 ARG 193 HD2 -0.02 -0.05 -0.01 -0.04 3.22 3.09 3kh1A1 ARG 193 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3kh1A1 ARG 194 H -0.22 0.42 -0.32 -0.55 8.46 7.79 3kh1A1 ARG 194 HA -0.17 0.09 0.61 -0.75 4.34 4.12 3kh1A1 ARG 194 HB2 -1.15 -0.01 0.09 -0.04 1.90 0.79 3kh1A1 ARG 194 HB3 -0.72 -0.02 0.13 -0.04 1.80 1.14 3kh1A1 ARG 194 HG2 -0.19 -0.04 -0.01 -0.04 1.67 1.38 3kh1A1 ARG 194 HG3 -0.23 0.21 0.03 -0.04 1.67 1.63 3kh1A1 ARG 194 HD2 -0.83 -0.02 -0.04 -0.04 3.22 2.29 3kh1A1 ARG 194 HD3 -0.33 -0.00 0.01 -0.04 3.22 2.86 3kh1A1 GLY 195 H -0.11 0.39 -0.40 -0.55 8.43 7.77 3kh1A1 GLY 195 HA2 -0.00 0.04 0.26 -0.51 4.01 3.80 3kh1A1 GLY 195 HA3 0.02 0.06 0.48 -0.51 4.01 4.06 3kh1A1 TYR 196 H -0.01 0.45 -0.08 -0.55 8.29 8.10 3kh1A1 TYR 196 HA 0.11 0.25 0.37 -0.75 4.56 4.54 3kh1A1 TYR 196 HB2 0.23 -0.04 -0.05 -0.04 3.06 3.16 3kh1A1 TYR 196 HB3 0.42 -0.15 -0.21 -0.04 2.98 3.00 3kh1A1 TYR 196 HD2 -0.04 -0.00 -0.14 -0.04 7.15 6.93 3kh1A1 TYR 196 HE2 -0.69 0.03 0.03 -0.04 6.85 6.18 3kh1A1 LEU 197 H 0.05 0.33 -0.37 -0.55 8.37 7.83 3kh1A1 LEU 197 HA -0.12 0.11 0.67 -0.75 4.35 4.25 3kh1A1 LEU 197 HB2 -1.09 -0.02 -0.30 -0.04 1.64 0.19 3kh1A1 LEU 197 HB3 -0.36 -0.02 -0.22 -0.04 1.64 1.00 3kh1A1 LEU 197 HG -0.40 0.13 -0.35 -0.04 1.64 0.99 3kh1A1 LEU 197 HD13 -1.14 0.02 -0.28 -0.04 0.93 -0.51 3kh1A1 LEU 197 HD23 -0.73 -0.02 -0.14 -0.04 0.89 -0.04 3kh1A1 ALA 198 H -0.07 0.26 0.08 -0.55 8.40 8.13 3kh1A1 ALA 198 HA -0.03 0.14 0.45 -0.75 4.34 4.15 3kh1A1 ALA 198 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 3kh1A1 PRO 199 HA -0.08 0.11 0.22 -0.51 4.44 4.18 3kh1A1 PRO 199 HB2 -0.04 0.01 0.09 -0.04 2.28 2.30 3kh1A1 PRO 199 HB3 -0.05 0.11 0.08 -0.04 2.02 2.12 3kh1A1 PRO 199 HG2 -0.03 0.00 0.08 -0.04 2.03 2.04 3kh1A1 PRO 199 HG3 -0.03 0.09 0.08 -0.04 2.03 2.13 3kh1A1 PRO 199 HD2 -0.03 0.08 0.19 -0.04 3.68 3.88 3kh1A1 PRO 199 HD3 -0.04 0.25 0.21 -0.04 3.65 4.04