============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 9 1.000 7.728 62.322 17.808 -99.200 -91.000 HIS 37 0.900 16.796 48.767 8.583 -99.200 -91.000 TRP 39 1.040 9.693 44.688 14.778 -99.200 -91.000 TRP6 39 1.020 10.360 42.911 13.368 -99.200 -91.000 HIS 40 0.900 14.896 42.373 10.833 -99.200 -91.000 PHE 45 1.000 14.916 45.299 24.217 -99.200 -91.000 TYR 50 0.840 26.533 37.767 21.131 -99.200 -91.000 HIS 66 0.900 17.687 54.187 12.908 -99.200 -91.000 PHE 77 1.000 22.432 51.165 -1.065 -99.200 -91.000 HIS 79 0.900 27.498 50.219 0.712 -99.200 -91.000 PHE 94 1.000 13.412 63.636 17.030 -99.200 -91.000 TYR 105 0.840 12.098 60.507 22.869 -99.200 -91.000 TRP 109 1.040 18.838 61.845 14.343 -99.200 -91.000 TRP6 109 1.020 19.309 64.057 13.771 -99.200 -91.000 TYR 112 0.840 21.838 55.651 14.770 -99.200 -91.000 PHE 122 1.000 24.805 46.055 21.109 -99.200 -91.000 HIS 134 0.900 17.745 41.694 2.670 -99.200 -91.000 PHE 136 1.000 26.209 34.168 3.554 -99.200 -91.000 TRP 143 1.040 26.185 43.897 -0.213 -99.200 -91.000 TRP6 143 1.020 26.749 41.822 0.758 -99.200 -91.000 HIS 146 0.900 20.957 49.327 -4.720 -99.200 -91.000 TYR 170 0.840 27.471 36.016 11.966 -99.200 -91.000 TYR 183 0.840 25.872 34.523 -1.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kh1B1 GLU 6 HA 0.01 -0.03 0.21 -0.75 4.29 3.72 3kh1B1 GLU 6 HB2 0.00 0.02 0.03 -0.04 2.09 2.10 3kh1B1 GLU 6 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 3kh1B1 SER 7 H 0.01 0.26 0.13 -0.55 8.46 8.31 3kh1B1 SER 7 HA 0.01 0.12 0.39 -0.75 4.49 4.25 3kh1B1 SER 7 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 3kh1B1 SER 7 HB3 0.01 0.04 0.11 -0.04 3.93 4.04 3kh1B1 ARG 8 H 0.01 0.13 -0.13 -0.55 8.46 7.91 3kh1B1 ARG 8 HA 0.01 0.11 0.58 -0.75 4.34 4.28 3kh1B1 ARG 8 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 3kh1B1 ARG 8 HB3 0.01 -0.01 0.12 -0.04 1.80 1.88 3kh1B1 ARG 8 HG2 0.01 0.03 -0.20 -0.04 1.67 1.47 3kh1B1 ARG 8 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 3kh1B1 ARG 8 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 3kh1B1 ARG 8 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 3kh1B1 LEU 9 H 0.01 0.13 -0.10 -0.55 8.37 7.86 3kh1B1 LEU 9 HA 0.01 0.02 0.40 -0.75 4.35 4.03 3kh1B1 LEU 9 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 3kh1B1 LEU 9 HB3 0.01 0.10 0.09 -0.04 1.64 1.80 3kh1B1 LEU 9 HG 0.01 0.06 -0.12 -0.04 1.64 1.55 3kh1B1 LEU 9 HD13 0.02 -0.01 0.06 -0.04 0.93 0.95 3kh1B1 LEU 9 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 3kh1B1 ALA 10 H 0.01 0.39 -0.22 -0.55 8.40 8.03 3kh1B1 ALA 10 HA 0.01 0.02 0.41 -0.75 4.34 4.03 3kh1B1 ALA 10 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 3kh1B1 ALA 11 H 0.01 0.34 -0.26 -0.55 8.40 7.95 3kh1B1 ALA 11 HA 0.03 0.04 0.46 -0.75 4.34 4.11 3kh1B1 ALA 11 HB3 0.01 0.05 0.15 -0.04 1.41 1.58 3kh1B1 GLN 12 H 0.02 0.46 -0.05 -0.55 8.47 8.35 3kh1B1 GLN 12 HA 0.03 -0.03 0.33 -0.75 4.36 3.93 3kh1B1 GLN 12 HB2 0.02 0.12 0.19 -0.04 2.15 2.44 3kh1B1 GLN 12 HB3 0.02 -0.08 0.14 -0.04 2.02 2.07 3kh1B1 GLN 12 HG2 -0.02 -0.07 0.07 -0.04 2.40 2.33 3kh1B1 GLN 12 HG3 -0.00 0.10 0.12 -0.04 2.39 2.57 3kh1B1 GLN 12 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 3kh1B1 GLN 12 HE22 0.00 -0.04 0.02 -0.04 7.69 7.63 3kh1B1 SER 14 HA 0.01 0.00 0.35 -0.75 4.49 4.10 3kh1B1 SER 14 HB2 0.02 0.00 0.09 -0.04 3.95 4.02 3kh1B1 SER 14 HB3 0.02 0.00 0.18 -0.04 3.93 4.09 3kh1B1 PHE 15 H 0.16 0.67 -0.90 -0.55 8.34 7.72 3kh1B1 PHE 15 HA -0.06 0.02 0.52 -0.75 4.62 4.35 3kh1B1 PHE 15 HB2 -0.04 0.08 -0.05 -0.04 3.15 3.11 3kh1B1 PHE 15 HB3 -0.05 0.12 0.16 -0.04 3.06 3.25 3kh1B1 PHE 15 HD2 -0.08 0.12 -0.04 -0.04 7.28 7.24 3kh1B1 PHE 15 HE2 -0.20 -0.05 -0.21 -0.04 7.38 6.88 3kh1B1 PHE 15 HZ 0.06 -0.05 -0.06 -0.04 7.32 7.23 3kh1B1 VAL 16 H 0.11 0.69 0.33 -0.55 8.24 8.82 3kh1B1 VAL 16 HA -0.07 0.01 0.35 -0.75 4.13 3.66 3kh1B1 VAL 16 HB 0.02 0.04 -0.01 -0.04 2.12 2.12 3kh1B1 VAL 16 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.77 3kh1B1 VAL 16 HG23 0.08 0.05 0.07 -0.04 0.95 1.11 3kh1B1 VAL 17 H -0.03 0.17 -0.33 -0.55 8.24 7.49 3kh1B1 VAL 17 HA -0.06 0.04 0.52 -0.75 4.13 3.87 3kh1B1 VAL 17 HB -0.03 0.10 0.09 -0.04 2.12 2.24 3kh1B1 VAL 17 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.77 3kh1B1 VAL 17 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 3kh1B1 GLU 18 H -0.11 0.59 -0.04 -0.55 8.60 8.49 3kh1B1 GLU 18 HA -0.11 0.00 0.42 -0.75 4.29 3.85 3kh1B1 GLU 18 HB2 -0.09 0.06 0.17 -0.04 2.09 2.19 3kh1B1 GLU 18 HB3 -0.21 0.08 0.22 -0.04 1.99 2.04 3kh1B1 GLU 18 HG2 -0.12 0.02 -0.01 -0.04 2.34 2.19 3kh1B1 GLU 18 HG3 -0.19 -0.07 -0.17 -0.04 2.34 1.87 3kh1B1 ILE 19 H -0.35 0.63 -0.17 -0.55 8.25 7.80 3kh1B1 ILE 19 HA -0.28 0.02 0.37 -0.75 4.18 3.54 3kh1B1 ILE 19 HB -0.29 -0.10 0.13 -0.04 1.89 1.60 3kh1B1 ILE 19 HG12 -0.35 0.22 0.09 -0.04 1.49 1.41 3kh1B1 ILE 19 HG13 -0.18 -0.01 -0.15 -0.04 1.21 0.83 3kh1B1 ILE 19 HG23 -1.04 0.04 0.02 -0.04 0.93 -0.09 3kh1B1 ILE 19 HD13 -0.18 -0.03 -0.04 -0.04 0.88 0.60 3kh1B1 ASP 20 H -0.13 0.45 -0.46 -0.55 8.40 7.70 3kh1B1 ASP 20 HA -0.07 -0.02 0.54 -0.75 4.63 4.32 3kh1B1 ASP 20 HB2 -0.07 0.04 0.16 -0.04 2.71 2.81 3kh1B1 ASP 20 HB3 -0.07 0.17 0.09 -0.04 2.70 2.85 3kh1B1 LYS 21 H -0.11 0.63 -0.23 -0.55 8.42 8.15 3kh1B1 LYS 21 HA -0.06 0.03 0.37 -0.75 4.32 3.90 3kh1B1 LYS 21 HB2 -0.11 0.09 0.10 -0.04 1.87 1.91 3kh1B1 LYS 21 HB3 -0.08 -0.03 0.10 -0.04 1.79 1.74 3kh1B1 LYS 21 HG2 -0.06 -0.06 0.05 -0.04 1.46 1.35 3kh1B1 LYS 21 HG3 -0.08 0.10 0.13 -0.04 1.46 1.56 3kh1B1 LYS 21 HD2 -0.09 0.05 0.07 -0.04 1.69 1.68 3kh1B1 LYS 21 HD3 -0.07 -0.01 0.03 -0.04 1.68 1.59 3kh1B1 LYS 21 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.89 3kh1B1 LYS 21 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.88 3kh1B1 LEU 22 H -0.11 0.63 -0.37 -0.55 8.37 7.98 3kh1B1 LEU 22 HA -0.08 0.06 0.43 -0.75 4.35 4.00 3kh1B1 LEU 22 HB2 -0.11 0.05 0.11 -0.04 1.64 1.65 3kh1B1 LEU 22 HB3 -0.06 0.07 0.05 -0.04 1.64 1.66 3kh1B1 LEU 22 HG -0.04 -0.22 -0.17 -0.04 1.64 1.17 3kh1B1 LEU 22 HD13 -0.09 0.00 -0.09 -0.04 0.93 0.71 3kh1B1 LEU 22 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.65 3kh1B1 LYS 23 H -0.05 0.56 -0.25 -0.55 8.42 8.13 3kh1B1 LYS 23 HA -0.02 -0.20 0.50 -0.75 4.32 3.85 3kh1B1 LYS 23 HB2 -0.04 0.22 0.07 -0.04 1.87 2.08 3kh1B1 LYS 23 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 3kh1B1 LYS 23 HG2 -0.02 -0.14 0.05 -0.04 1.46 1.30 3kh1B1 LYS 23 HG3 -0.04 0.02 0.11 -0.04 1.46 1.51 3kh1B1 LYS 23 HD2 -0.04 0.11 0.09 -0.04 1.69 1.81 3kh1B1 LYS 23 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.58 3kh1B1 LYS 23 HE2 -0.03 -0.06 0.00 -0.04 2.99 2.87 3kh1B1 LYS 23 HE3 -0.04 0.03 0.05 -0.04 2.99 2.99 3kh1B1 THR 24 H -0.04 0.48 -0.49 -0.55 8.28 7.68 3kh1B1 THR 24 HA -0.03 0.13 0.74 -0.75 4.39 4.49 3kh1B1 THR 24 HB -0.03 -0.04 0.13 -0.04 4.32 4.34 3kh1B1 THR 24 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.11 3kh1B1 ILE 25 H -0.03 0.31 -0.24 -0.55 8.25 7.75 3kh1B1 ILE 25 HA -0.02 0.14 0.72 -0.75 4.18 4.26 3kh1B1 ILE 25 HB -0.03 -0.08 0.14 -0.04 1.89 1.88 3kh1B1 ILE 25 HG12 -0.05 0.07 0.03 -0.04 1.49 1.49 3kh1B1 ILE 25 HG13 -0.06 -0.06 -0.35 -0.04 1.21 0.70 3kh1B1 ILE 25 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 3kh1B1 ILE 25 HD13 -0.04 0.03 -0.08 -0.04 0.88 0.75 3kh1B1 LEU 26 H -0.01 0.21 0.18 -0.55 8.37 8.20 3kh1B1 LEU 26 HA -0.01 0.08 0.67 -0.75 4.35 4.34 3kh1B1 LEU 26 HB2 -0.01 -0.04 0.11 -0.04 1.64 1.66 3kh1B1 LEU 26 HB3 -0.01 0.11 -0.02 -0.04 1.64 1.68 3kh1B1 LEU 26 HG -0.01 0.14 -0.03 -0.04 1.64 1.69 3kh1B1 LEU 26 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 3kh1B1 LEU 26 HD23 -0.01 -0.01 -0.24 -0.04 0.89 0.59 3kh1B1 ARG 27 H -0.02 0.70 0.30 -0.55 8.46 8.89 3kh1B1 ARG 27 HA -0.01 0.08 0.61 -0.75 4.34 4.27 3kh1B1 ARG 27 HB2 -0.05 0.11 0.05 -0.04 1.90 1.96 3kh1B1 ARG 27 HB3 -0.05 -0.21 0.13 -0.04 1.80 1.62 3kh1B1 ARG 27 HG2 -0.05 0.00 -0.09 -0.04 1.67 1.49 3kh1B1 ARG 27 HG3 -0.03 0.03 -0.21 -0.04 1.67 1.41 3kh1B1 ARG 27 HD2 -0.17 0.01 -0.17 -0.04 3.22 2.85 3kh1B1 ARG 27 HD3 -0.06 0.03 -0.40 -0.04 3.22 2.75 3kh1B1 GLN 28 H -0.02 0.06 0.08 -0.55 8.47 8.05 3kh1B1 GLN 28 HA -0.05 0.24 0.74 -0.75 4.36 4.53 3kh1B1 GLN 28 HB2 -0.49 -0.11 0.08 -0.04 2.15 1.59 3kh1B1 GLN 28 HB3 -0.54 0.07 -0.00 -0.04 2.02 1.51 3kh1B1 GLN 28 HG2 -0.07 -0.03 -0.04 -0.04 2.40 2.23 3kh1B1 GLN 28 HG3 -0.37 -0.02 0.01 -0.04 2.39 1.97 3kh1B1 GLN 28 HE21 0.07 0.04 0.01 -0.04 6.97 7.04 3kh1B1 GLN 28 HE22 0.56 -0.01 0.00 -0.04 7.69 8.20 3kh1B1 THR 29 H -0.06 -0.05 -0.06 -0.55 8.28 7.56 3kh1B1 THR 29 HA -0.04 0.00 0.37 -0.75 4.39 3.97 3kh1B1 THR 29 HB -0.11 0.00 -0.00 -0.04 4.32 4.17 3kh1B1 THR 29 HG23 -0.38 0.06 -0.18 -0.04 1.22 0.68 3kh1B1 LEU 30 H 0.04 0.17 0.11 -0.55 8.37 8.14 3kh1B1 LEU 30 HA 0.00 0.21 0.79 -0.75 4.35 4.59 3kh1B1 LEU 30 HB2 0.07 0.01 0.04 -0.04 1.64 1.72 3kh1B1 LEU 30 HB3 0.04 -0.07 0.01 -0.04 1.64 1.57 3kh1B1 LEU 30 HG 0.02 0.03 -0.05 -0.04 1.64 1.60 3kh1B1 LEU 30 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 3kh1B1 LEU 30 HD23 0.00 -0.00 -0.28 -0.04 0.89 0.57 3kh1B1 LEU 31 H 0.03 0.60 0.19 -0.55 8.37 8.65 3kh1B1 LEU 31 HA 0.07 0.12 0.54 -0.75 4.35 4.32 3kh1B1 LEU 31 HB2 0.04 -0.15 0.08 -0.04 1.64 1.58 3kh1B1 LEU 31 HB3 0.07 -0.08 0.14 -0.04 1.64 1.73 3kh1B1 LEU 31 HG 0.02 0.20 -0.14 -0.04 1.64 1.68 3kh1B1 LEU 31 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 3kh1B1 LEU 31 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.81 3kh1B1 THR 32 H 0.18 0.15 0.13 -0.55 8.28 8.19 3kh1B1 THR 32 HA 0.12 0.00 0.43 -0.75 4.39 4.19 3kh1B1 THR 32 HB 0.02 0.00 0.05 -0.04 4.32 4.36 3kh1B1 THR 32 HG23 0.24 0.01 0.06 -0.04 1.22 1.49 3kh1B1 ASP 33 H 0.06 0.01 -0.26 -0.55 8.40 7.67 3kh1B1 ASP 33 HA 0.01 0.30 0.78 -0.75 4.63 4.96 3kh1B1 ASP 33 HB2 0.01 0.10 0.13 -0.04 2.71 2.91 3kh1B1 ASP 33 HB3 0.02 0.00 0.03 -0.04 2.70 2.72 3kh1B1 SER 34 H 0.05 0.48 -0.61 -0.55 8.46 7.83 3kh1B1 SER 34 HA 0.03 0.03 0.21 -0.75 4.49 4.01 3kh1B1 SER 34 HB2 -0.00 0.16 0.03 -0.04 3.95 4.10 3kh1B1 SER 34 HB3 0.00 -0.01 0.16 -0.04 3.93 4.04 3kh1B1 SER 35 H 0.02 -0.11 -0.46 -0.55 8.46 7.37 3kh1B1 SER 35 HA 0.00 0.18 0.31 -0.75 4.49 4.23 3kh1B1 SER 35 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 3kh1B1 SER 35 HB3 0.00 0.05 -0.03 -0.04 3.93 3.92 3kh1B1 ARG 36 H 0.01 0.05 -0.06 -0.55 8.46 7.91 3kh1B1 ARG 36 HA -0.00 0.15 0.49 -0.75 4.34 4.23 3kh1B1 ARG 36 HB2 -0.00 0.03 0.09 -0.04 1.90 1.97 3kh1B1 ARG 36 HB3 -0.00 0.16 -0.17 -0.04 1.80 1.74 3kh1B1 ARG 36 HG2 0.00 -0.16 -0.21 -0.04 1.67 1.26 3kh1B1 ARG 36 HG3 0.00 0.05 -0.40 -0.04 1.67 1.28 3kh1B1 ARG 36 HD2 -0.01 0.09 -0.06 -0.04 3.22 3.20 3kh1B1 ARG 36 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.10 3kh1B1 ARG 37 H -0.00 0.17 0.10 -0.55 8.46 8.17 3kh1B1 ARG 37 HA -0.01 0.18 0.60 -0.75 4.34 4.36 3kh1B1 ARG 37 HB2 -0.01 -0.07 0.06 -0.04 1.90 1.84 3kh1B1 ARG 37 HB3 -0.01 0.21 -0.04 -0.04 1.80 1.92 3kh1B1 ARG 37 HG2 -0.01 0.11 -0.11 -0.04 1.67 1.63 3kh1B1 ARG 37 HG3 -0.01 -0.12 0.00 -0.04 1.67 1.50 3kh1B1 ARG 37 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3kh1B1 ARG 37 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.11 3kh1B1 GLU 38 H -0.02 0.62 0.14 -0.55 8.60 8.79 3kh1B1 GLU 38 HA 0.02 0.02 0.57 -0.75 4.29 4.14 3kh1B1 GLU 38 HB2 -0.02 -0.01 -0.15 -0.04 2.09 1.87 3kh1B1 GLU 38 HB3 -0.03 -0.07 -0.03 -0.04 1.99 1.82 3kh1B1 GLU 38 HG2 0.09 0.18 -0.10 -0.04 2.34 2.48 3kh1B1 GLU 38 HG3 0.10 -0.05 -0.04 -0.04 2.34 2.32 3kh1B1 ASN 39 H 0.04 0.05 0.16 -0.55 8.53 8.24 3kh1B1 ASN 39 HA 0.01 0.29 1.08 -0.75 4.76 5.38 3kh1B1 ASN 39 HB2 -0.00 0.13 -0.00 -0.04 2.88 2.97 3kh1B1 ASN 39 HB3 -0.00 0.09 -0.06 -0.04 2.79 2.78 3kh1B1 ASN 39 HD21 -0.01 -0.08 0.07 -0.04 7.03 6.98 3kh1B1 ASN 39 HD22 -0.01 0.11 0.06 -0.04 7.74 7.86 3kh1B1 ASP 40 H 0.01 0.68 0.27 -0.55 8.40 8.81 3kh1B1 ASP 40 HA 0.07 0.02 0.25 -0.75 4.63 4.22 3kh1B1 ASP 40 HB2 -0.02 0.20 0.17 -0.04 2.71 3.02 3kh1B1 ASP 40 HB3 -0.03 -0.05 -0.10 -0.04 2.70 2.48 3kh1B1 ALA 41 H 0.03 0.25 -0.20 -0.55 8.40 7.93 3kh1B1 ALA 41 HA 0.06 0.15 0.49 -0.75 4.34 4.27 3kh1B1 ALA 41 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 3kh1B1 GLU 42 H 0.08 0.13 -0.14 -0.55 8.60 8.12 3kh1B1 GLU 42 HA 0.19 0.09 0.40 -0.75 4.29 4.22 3kh1B1 GLU 42 HB2 0.07 0.02 0.07 -0.04 2.09 2.21 3kh1B1 GLU 42 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 3kh1B1 GLU 42 HG2 0.09 0.04 0.10 -0.04 2.34 2.52 3kh1B1 GLU 42 HG3 0.15 0.03 -0.11 -0.04 2.34 2.36 3kh1B1 HIS 43 H 0.24 0.41 -0.35 -0.55 8.41 8.17 3kh1B1 HIS 43 HA 0.21 0.00 0.46 -0.75 4.63 4.54 3kh1B1 HIS 43 HB2 0.08 0.03 0.02 -0.04 3.26 3.35 3kh1B1 HIS 43 HB3 0.09 0.14 0.10 -0.04 3.20 3.48 3kh1B1 HIS 43 HD2 0.18 0.05 -0.12 -0.04 6.97 7.03 3kh1B1 HIS 43 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.64 3kh1B1 SER 44 H 0.19 0.52 -0.16 -0.55 8.46 8.46 3kh1B1 SER 44 HA 0.09 -0.00 0.42 -0.75 4.49 4.24 3kh1B1 SER 44 HB2 0.12 0.07 0.22 -0.04 3.95 4.32 3kh1B1 SER 44 HB3 0.13 0.04 0.02 -0.04 3.93 4.09 3kh1B1 TRP 45 H 0.31 0.53 -0.11 -0.55 7.97 8.15 3kh1B1 TRP 45 HA 0.05 0.03 0.40 -0.75 4.62 4.35 3kh1B1 TRP 45 HB2 0.02 -0.01 0.08 -0.04 3.23 3.28 3kh1B1 TRP 45 HB3 0.02 0.14 0.17 -0.04 3.23 3.52 3kh1B1 TRP 45 HD1 0.03 0.00 0.00 -0.04 7.22 7.21 3kh1B1 TRP 45 HE1 0.01 -0.01 -0.03 -0.04 10.20 10.13 3kh1B1 TRP 45 HE3 -0.06 0.19 0.01 -0.04 7.59 7.69 3kh1B1 TRP 45 HZ2 -0.04 -0.00 -0.03 -0.04 7.44 7.33 3kh1B1 TRP 45 HZ3 -0.51 -0.04 -0.02 -0.04 7.13 6.52 3kh1B1 TRP 45 HH2 -0.18 -0.01 -0.02 -0.04 7.19 6.93 3kh1B1 HIS 46 H 0.22 0.42 -0.37 -0.55 8.41 8.14 3kh1B1 HIS 46 HA -1.21 -0.01 0.20 -0.75 4.63 2.87 3kh1B1 HIS 46 HB2 0.17 0.11 0.15 -0.04 3.26 3.66 3kh1B1 HIS 46 HB3 -0.18 0.07 0.10 -0.04 3.20 3.15 3kh1B1 HIS 46 HD2 -0.36 -0.00 0.05 -0.04 6.97 6.61 3kh1B1 HIS 46 HE1 0.12 -0.05 -0.02 -0.04 7.75 7.76 3kh1B1 ILE 47 H -0.19 0.49 -0.07 -0.55 8.25 7.92 3kh1B1 ILE 47 HA -0.24 0.00 0.39 -0.75 4.18 3.58 3kh1B1 ILE 47 HB -0.18 0.00 0.03 -0.04 1.89 1.70 3kh1B1 ILE 47 HG12 -0.49 0.35 0.07 -0.04 1.49 1.38 3kh1B1 ILE 47 HG13 -0.30 -0.07 -0.02 -0.04 1.21 0.79 3kh1B1 ILE 47 HG23 -0.20 -0.00 -0.13 -0.04 0.93 0.56 3kh1B1 ILE 47 HD13 -0.44 -0.05 -0.06 -0.04 0.88 0.29 3kh1B1 ALA 48 H -0.13 0.58 -0.16 -0.55 8.40 8.15 3kh1B1 ALA 48 HA -0.11 0.04 0.43 -0.75 4.34 3.95 3kh1B1 ALA 48 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 3kh1B1 THR 49 H -0.35 0.52 -0.26 -0.55 8.28 7.64 3kh1B1 THR 49 HA 0.03 -0.03 0.34 -0.75 4.39 3.98 3kh1B1 THR 49 HB -0.57 0.18 0.15 -0.04 4.32 4.04 3kh1B1 THR 49 HG23 -0.13 -0.04 0.07 -0.04 1.22 1.08 3kh1B1 ALA 51 HA -0.05 -0.10 0.24 -0.75 4.34 3.67 3kh1B1 ALA 51 HB3 -0.21 0.02 -0.00 -0.04 1.41 1.17 3kh1B1 PHE 52 H 0.00 0.49 -0.60 -0.55 8.34 7.68 3kh1B1 PHE 52 HA 0.03 -0.01 0.63 -0.75 4.62 4.52 3kh1B1 PHE 52 HB2 -0.02 0.16 0.20 -0.04 3.15 3.46 3kh1B1 PHE 52 HB3 0.00 -0.07 0.06 -0.04 3.06 3.01 3kh1B1 PHE 52 HD2 -0.01 0.05 -0.00 -0.04 7.28 7.28 3kh1B1 PHE 52 HE2 0.01 -0.06 -0.07 -0.04 7.38 7.23 3kh1B1 PHE 52 HZ 0.02 -0.05 -0.01 -0.04 7.32 7.24 3kh1B1 LEU 53 H 0.11 0.65 0.25 -0.55 8.37 8.83 3kh1B1 LEU 53 HA 0.08 0.03 0.33 -0.75 4.35 4.04 3kh1B1 LEU 53 HB2 0.03 0.03 -0.03 -0.04 1.64 1.63 3kh1B1 LEU 53 HB3 0.05 -0.04 -0.03 -0.04 1.64 1.57 3kh1B1 LEU 53 HG 0.05 0.14 0.12 -0.04 1.64 1.91 3kh1B1 LEU 53 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 3kh1B1 LEU 53 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 3kh1B1 LEU 54 H 0.10 0.22 -0.46 -0.55 8.37 7.67 3kh1B1 LEU 54 HA 0.22 0.14 0.65 -0.75 4.35 4.62 3kh1B1 LEU 54 HB2 0.12 0.11 -0.04 -0.04 1.64 1.80 3kh1B1 LEU 54 HB3 0.32 -0.07 0.09 -0.04 1.64 1.93 3kh1B1 LEU 54 HG 0.04 -0.02 -0.22 -0.04 1.64 1.39 3kh1B1 LEU 54 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 3kh1B1 LEU 54 HD23 0.09 0.02 -0.15 -0.04 0.89 0.81 3kh1B1 ALA 55 H 0.08 0.42 -0.44 -0.55 8.40 7.92 3kh1B1 ALA 55 HA 0.03 0.05 0.30 -0.75 4.34 3.96 3kh1B1 ALA 55 HB3 0.01 0.03 0.15 -0.04 1.41 1.56 3kh1B1 GLU 56 H -0.18 0.15 -0.31 -0.55 8.60 7.71 3kh1B1 GLU 56 HA -0.19 0.08 0.28 -0.75 4.29 3.70 3kh1B1 GLU 56 HB2 -0.29 -0.00 0.08 -0.04 2.09 1.84 3kh1B1 GLU 56 HB3 -0.24 0.00 0.07 -0.04 1.99 1.79 3kh1B1 GLU 56 HG2 -1.06 -0.02 -0.09 -0.04 2.34 1.12 3kh1B1 GLU 56 HG3 -1.30 -0.01 -0.27 -0.04 2.34 0.72 3kh1B1 TYR 57 H -0.16 0.44 -0.36 -0.55 8.29 7.67 3kh1B1 TYR 57 HA -0.01 0.09 0.75 -0.75 4.56 4.63 3kh1B1 TYR 57 HB2 0.15 0.16 0.06 -0.04 3.06 3.40 3kh1B1 TYR 57 HB3 0.07 -0.22 0.14 -0.04 2.98 2.92 3kh1B1 TYR 57 HD2 0.03 0.05 0.02 -0.04 7.15 7.20 3kh1B1 TYR 57 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.79 3kh1B1 ALA 58 H -0.28 0.45 -0.15 -0.55 8.40 7.87 3kh1B1 ALA 58 HA -0.47 0.15 0.68 -0.75 4.34 3.94 3kh1B1 ALA 58 HB3 -1.17 -0.00 0.09 -0.04 1.41 0.29 3kh1B1 ASP 59 H -0.17 0.16 0.23 -0.55 8.40 8.07 3kh1B1 ASP 59 HA -0.08 0.08 0.57 -0.75 4.63 4.45 3kh1B1 ASP 59 HB2 -0.08 -0.03 0.14 -0.04 2.71 2.71 3kh1B1 ASP 59 HB3 -0.06 -0.14 0.09 -0.04 2.70 2.55 3kh1B1 GLU 60 H -0.06 0.12 0.20 -0.55 8.60 8.31 3kh1B1 GLU 60 HA -0.08 0.18 0.34 -0.75 4.29 3.98 3kh1B1 GLU 60 HB2 -0.04 -0.06 0.12 -0.04 2.09 2.06 3kh1B1 GLU 60 HB3 -0.04 0.03 0.07 -0.04 1.99 2.01 3kh1B1 GLU 60 HG2 -0.05 0.09 0.09 -0.04 2.34 2.42 3kh1B1 GLU 60 HG3 -0.05 -0.04 0.15 -0.04 2.34 2.37 3kh1B1 ALA 61 H -0.06 0.01 -0.24 -0.55 8.40 7.57 3kh1B1 ALA 61 HA -0.04 0.12 0.41 -0.75 4.34 4.07 3kh1B1 ALA 61 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.36 3kh1B1 VAL 62 H -0.10 0.42 -0.48 -0.55 8.24 7.53 3kh1B1 VAL 62 HA -0.06 -0.13 0.34 -0.75 4.13 3.54 3kh1B1 VAL 62 HB -0.24 0.25 0.03 -0.04 2.12 2.11 3kh1B1 VAL 62 HG13 -0.14 -0.04 -0.22 -0.04 0.97 0.53 3kh1B1 VAL 62 HG23 -0.13 -0.05 -0.09 -0.04 0.95 0.64 3kh1B1 GLN 63 H -0.03 0.07 0.15 -0.55 8.47 8.10 3kh1B1 GLN 63 HA -0.03 0.20 0.81 -0.75 4.36 4.58 3kh1B1 GLN 63 HB2 -0.02 -0.05 0.22 -0.04 2.15 2.27 3kh1B1 GLN 63 HB3 -0.01 -0.10 0.09 -0.04 2.02 1.96 3kh1B1 GLN 63 HG2 -0.02 0.13 -0.02 -0.04 2.40 2.44 3kh1B1 GLN 63 HG3 -0.02 0.08 0.02 -0.04 2.39 2.43 3kh1B1 GLN 63 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 3kh1B1 GLN 63 HE22 -0.02 -0.03 0.04 -0.04 7.69 7.64 3kh1B1 ILE 64 H -0.04 0.30 0.10 -0.55 8.25 8.05 3kh1B1 ILE 64 HA -0.07 0.09 0.18 -0.75 4.18 3.62 3kh1B1 ILE 64 HB -0.02 -0.04 0.12 -0.04 1.89 1.91 3kh1B1 ILE 64 HG12 -0.10 0.05 -0.01 -0.04 1.49 1.38 3kh1B1 ILE 64 HG13 -0.06 0.04 0.05 -0.04 1.21 1.20 3kh1B1 ILE 64 HG23 -0.29 0.03 -0.20 -0.04 0.93 0.43 3kh1B1 ILE 64 HD13 -0.12 0.06 -0.01 -0.04 0.88 0.77 3kh1B1 GLY 65 H 0.02 0.11 -0.04 -0.55 8.43 7.98 3kh1B1 GLY 65 HA2 0.06 0.12 0.47 -0.51 4.01 4.15 3kh1B1 GLY 65 HA3 0.10 0.05 0.27 -0.51 4.01 3.93 3kh1B1 ARG 66 H -0.01 0.07 -0.41 -0.55 8.46 7.56 3kh1B1 ARG 66 HA -0.00 0.06 0.50 -0.75 4.34 4.15 3kh1B1 ARG 66 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.87 3kh1B1 ARG 66 HB3 -0.01 0.10 0.13 -0.04 1.80 1.98 3kh1B1 ARG 66 HG2 -0.02 0.01 -0.14 -0.04 1.67 1.48 3kh1B1 ARG 66 HG3 -0.03 0.00 0.04 -0.04 1.67 1.64 3kh1B1 ARG 66 HD2 -0.03 0.01 0.02 -0.04 3.22 3.18 3kh1B1 ARG 66 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 3kh1B1 VAL 67 H -0.03 0.47 0.00 -0.55 8.24 8.13 3kh1B1 VAL 67 HA 0.01 -0.00 0.48 -0.75 4.13 3.87 3kh1B1 VAL 67 HB -0.01 0.10 0.14 -0.04 2.12 2.30 3kh1B1 VAL 67 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 3kh1B1 VAL 67 HG23 0.11 0.01 0.05 -0.04 0.95 1.08 3kh1B1 ALA 68 H -0.17 0.50 -0.17 -0.55 8.40 8.01 3kh1B1 ALA 68 HA -0.11 0.06 0.44 -0.75 4.34 3.97 3kh1B1 ALA 68 HB3 -0.20 0.01 0.07 -0.04 1.41 1.24 3kh1B1 ARG 69 H 0.02 0.42 -0.19 -0.55 8.46 8.17 3kh1B1 ARG 69 HA 0.12 -0.02 0.27 -0.75 4.34 3.96 3kh1B1 ARG 69 HB2 0.08 0.00 0.11 -0.04 1.90 2.05 3kh1B1 ARG 69 HB3 0.02 0.14 0.18 -0.04 1.80 2.10 3kh1B1 ARG 69 HG2 0.05 -0.02 0.07 -0.04 1.67 1.73 3kh1B1 ARG 69 HG3 0.20 -0.03 0.07 -0.04 1.67 1.87 3kh1B1 ARG 69 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 3kh1B1 ARG 69 HD3 0.08 -0.00 0.01 -0.04 3.22 3.26 3kh1B1 LEU 71 HA -0.16 -0.15 0.33 -0.75 4.35 3.62 3kh1B1 LEU 71 HB2 -0.05 0.13 0.09 -0.04 1.64 1.78 3kh1B1 LEU 71 HB3 -0.07 -0.11 -0.04 -0.04 1.64 1.38 3kh1B1 LEU 71 HG -0.09 0.06 0.11 -0.04 1.64 1.69 3kh1B1 LEU 71 HD13 -0.15 -0.03 -0.19 -0.04 0.93 0.52 3kh1B1 LEU 71 HD23 -0.30 -0.02 0.02 -0.04 0.89 0.55 3kh1B1 LEU 72 H 0.08 0.70 -0.80 -0.55 8.37 7.80 3kh1B1 LEU 72 HA 0.12 -0.02 0.42 -0.75 4.35 4.12 3kh1B1 LEU 72 HB2 0.15 0.12 0.14 -0.04 1.64 2.00 3kh1B1 LEU 72 HB3 0.13 -0.11 0.05 -0.04 1.64 1.68 3kh1B1 LEU 72 HG 0.10 0.30 -0.00 -0.04 1.64 1.99 3kh1B1 LEU 72 HD13 0.14 -0.04 -0.09 -0.04 0.93 0.90 3kh1B1 LEU 72 HD23 0.13 -0.03 -0.10 -0.04 0.89 0.86 3kh1B1 ILE 73 H 0.17 0.43 0.15 -0.55 8.25 8.45 3kh1B1 ILE 73 HA 0.18 0.15 0.81 -0.75 4.18 4.56 3kh1B1 ILE 73 HB 0.48 -0.10 0.13 -0.04 1.89 2.36 3kh1B1 ILE 73 HG12 0.34 -0.07 -0.01 -0.04 1.49 1.71 3kh1B1 ILE 73 HG13 0.21 0.28 -0.05 -0.04 1.21 1.61 3kh1B1 ILE 73 HG23 0.37 0.03 -0.05 -0.04 0.93 1.24 3kh1B1 ILE 73 HD13 0.27 -0.02 -0.30 -0.04 0.88 0.79 3kh1B1 HIS 74 H 0.20 0.41 -0.25 -0.55 8.41 8.23 3kh1B1 HIS 74 HA 0.25 0.00 0.06 -0.75 4.63 4.19 3kh1B1 HIS 74 HB2 -0.95 -0.02 0.06 -0.04 3.26 2.31 3kh1B1 HIS 74 HB3 -0.49 0.08 0.10 -0.04 3.20 2.85 3kh1B1 HIS 74 HD2 0.04 -0.02 -0.16 -0.04 6.97 6.79 3kh1B1 HIS 74 HE1 0.06 -0.04 -0.03 -0.04 7.75 7.69 3kh1B1 ASP 75 H -0.38 0.20 -0.28 -0.55 8.40 7.39 3kh1B1 ASP 75 HA -0.15 0.20 0.87 -0.75 4.63 4.80 3kh1B1 ASP 75 HB2 -0.46 0.08 0.02 -0.04 2.71 2.31 3kh1B1 ASP 75 HB3 -0.17 -0.04 0.06 -0.04 2.70 2.51 3kh1B1 ILE 76 H -0.07 0.50 -0.17 -0.55 8.25 7.96 3kh1B1 ILE 76 HA -0.17 0.04 0.34 -0.75 4.18 3.65 3kh1B1 ILE 76 HB -0.08 0.12 0.13 -0.04 1.89 2.01 3kh1B1 ILE 76 HG12 -0.14 -0.02 0.06 -0.04 1.49 1.36 3kh1B1 ILE 76 HG13 -0.02 -0.00 0.08 -0.04 1.21 1.23 3kh1B1 ILE 76 HG23 -0.40 -0.01 -0.12 -0.04 0.93 0.36 3kh1B1 ILE 76 HD13 0.17 0.01 0.04 -0.04 0.88 1.05 3kh1B1 VAL 77 H -0.39 0.19 -0.28 -0.55 8.24 7.21 3kh1B1 VAL 77 HA -0.37 0.04 0.31 -0.75 4.13 3.36 3kh1B1 VAL 77 HB -0.35 -0.01 0.08 -0.04 2.12 1.79 3kh1B1 VAL 77 HG13 -1.25 -0.01 -0.01 -0.04 0.97 -0.34 3kh1B1 VAL 77 HG23 -0.22 0.03 -0.08 -0.04 0.95 0.64 3kh1B1 GLU 78 H -0.15 0.51 -0.46 -0.55 8.60 7.96 3kh1B1 GLU 78 HA -0.06 0.05 0.34 -0.75 4.29 3.87 3kh1B1 GLU 78 HB2 -0.07 0.12 0.01 -0.04 2.09 2.11 3kh1B1 GLU 78 HB3 -0.04 -0.07 -0.22 -0.04 1.99 1.62 3kh1B1 GLU 78 HG2 -0.00 0.03 -0.05 -0.04 2.34 2.28 3kh1B1 GLU 78 HG3 -0.04 -0.03 0.05 -0.04 2.34 2.28 3kh1B1 ILE 79 H -0.15 0.52 -0.29 -0.55 8.25 7.78 3kh1B1 ILE 79 HA -0.09 0.03 0.40 -0.75 4.18 3.77 3kh1B1 ILE 79 HB -0.17 0.06 0.07 -0.04 1.89 1.81 3kh1B1 ILE 79 HG12 -0.12 -0.05 -0.27 -0.04 1.49 1.01 3kh1B1 ILE 79 HG13 -0.14 0.00 0.04 -0.04 1.21 1.07 3kh1B1 ILE 79 HG23 -0.11 0.00 -0.15 -0.04 0.93 0.62 3kh1B1 ILE 79 HD13 -0.20 0.01 0.01 -0.04 0.88 0.65 3kh1B1 ASP 80 H -0.12 0.26 -0.18 -0.55 8.40 7.81 3kh1B1 ASP 80 HA -0.06 0.17 0.74 -0.75 4.63 4.72 3kh1B1 ASP 80 HB2 -0.10 0.01 0.12 -0.04 2.71 2.70 3kh1B1 ASP 80 HB3 -0.05 -0.01 -0.01 -0.04 2.70 2.59 3kh1B1 ALA 81 H -0.07 0.33 0.09 -0.55 8.40 8.20 3kh1B1 ALA 81 HA -0.02 0.08 0.32 -0.75 4.34 3.97 3kh1B1 ALA 81 HB3 -0.02 -0.02 -0.15 -0.04 1.41 1.18 3kh1B1 GLY 82 H -0.04 0.36 -0.27 -0.55 8.43 7.93 3kh1B1 GLY 82 HA2 -0.02 0.05 0.28 -0.51 4.01 3.82 3kh1B1 GLY 82 HA3 -0.00 0.10 0.50 -0.51 4.01 4.10 3kh1B1 ASP 83 H 0.00 0.15 0.12 -0.55 8.40 8.13 3kh1B1 ASP 83 HA 0.02 0.11 0.81 -0.75 4.63 4.81 3kh1B1 ASP 83 HB2 0.00 -0.03 -0.10 -0.04 2.71 2.54 3kh1B1 ASP 83 HB3 0.01 0.10 0.08 -0.04 2.70 2.85 3kh1B1 THR 84 H 0.05 0.20 0.09 -0.55 8.28 8.08 3kh1B1 THR 84 HA 0.07 0.17 0.71 -0.75 4.39 4.59 3kh1B1 THR 84 HB 0.06 0.07 -0.02 -0.04 4.32 4.39 3kh1B1 THR 84 HG23 0.05 0.01 -0.20 -0.04 1.22 1.03 3kh1B1 PHE 85 H 0.20 0.17 0.07 -0.55 8.34 8.23 3kh1B1 PHE 85 HA -0.06 0.01 0.55 -0.75 4.62 4.37 3kh1B1 PHE 85 HB2 -0.06 0.04 0.09 -0.04 3.15 3.19 3kh1B1 PHE 85 HB3 -0.01 0.03 0.10 -0.04 3.06 3.14 3kh1B1 PHE 85 HD2 -0.05 0.02 -0.04 -0.04 7.28 7.16 3kh1B1 PHE 85 HE2 0.02 0.06 -0.07 -0.04 7.38 7.35 3kh1B1 PHE 85 HZ 0.13 0.03 -0.13 -0.04 7.32 7.30 3kh1B1 ILE 86 H -0.53 0.09 0.17 -0.55 8.25 7.44 3kh1B1 ILE 86 HA -0.20 0.14 0.12 -0.75 4.18 3.49 3kh1B1 ILE 86 HB -0.26 0.01 0.12 -0.04 1.89 1.72 3kh1B1 ILE 86 HG12 -0.35 0.02 -0.09 -0.04 1.49 1.03 3kh1B1 ILE 86 HG13 -0.18 0.05 0.10 -0.04 1.21 1.13 3kh1B1 ILE 86 HG23 -0.89 -0.01 -0.01 -0.04 0.93 -0.03 3kh1B1 ILE 86 HD13 -0.11 0.00 0.00 -0.04 0.88 0.73 3kh1B1 HIS 87 H -1.18 -0.04 -0.30 -0.55 8.41 6.34 3kh1B1 HIS 87 HA -0.12 0.18 0.52 -0.75 4.63 4.46 3kh1B1 HIS 87 HB2 -0.15 -0.01 -0.04 -0.04 3.26 3.03 3kh1B1 HIS 87 HB3 0.02 0.04 0.10 -0.04 3.20 3.31 3kh1B1 HIS 87 HD2 -0.22 -0.03 -0.07 -0.04 6.97 6.61 3kh1B1 HIS 87 HE1 -0.00 0.13 -0.28 -0.04 7.75 7.55 3kh1B1 ASP 88 H 0.01 0.40 -0.45 -0.55 8.40 7.80 3kh1B1 ASP 88 HA 0.15 0.20 0.60 -0.75 4.63 4.82 3kh1B1 ASP 88 HB2 0.15 0.09 0.09 -0.04 2.71 3.00 3kh1B1 ASP 88 HB3 0.12 0.01 0.07 -0.04 2.70 2.86 3kh1B1 ASP 94 HA 0.03 -0.03 0.21 -0.75 4.63 4.09 3kh1B1 LYS 95 H 0.04 0.26 0.15 -0.55 8.42 8.32 3kh1B1 LYS 95 HA 0.05 0.13 0.31 -0.75 4.32 4.06 3kh1B1 LYS 95 HB2 0.05 0.07 -0.01 -0.04 1.87 1.94 3kh1B1 LYS 95 HB3 0.06 -0.02 0.17 -0.04 1.79 1.95 3kh1B1 LYS 95 HG2 0.11 -0.04 -0.25 -0.04 1.46 1.23 3kh1B1 LYS 95 HG3 0.08 0.04 -0.04 -0.04 1.46 1.49 3kh1B1 LYS 95 HD2 0.06 0.03 -0.07 -0.04 1.69 1.67 3kh1B1 LYS 95 HD3 0.06 0.02 -0.02 -0.04 1.68 1.70 3kh1B1 LYS 95 HE2 0.10 0.01 -0.04 -0.04 2.99 3.01 3kh1B1 LYS 95 HE3 0.13 -0.03 -0.07 -0.04 2.99 2.98 3kh1B1 GLU 96 H 0.07 0.18 -0.06 -0.55 8.60 8.23 3kh1B1 GLU 96 HA 0.15 0.07 0.31 -0.75 4.29 4.07 3kh1B1 GLU 97 H 0.06 0.15 -0.28 -0.55 8.60 7.99 3kh1B1 GLU 97 HA 0.08 0.04 0.51 -0.75 4.29 4.16 3kh1B1 GLU 97 HB2 0.05 -0.02 0.06 -0.04 2.09 2.14 3kh1B1 GLU 97 HB3 0.04 0.14 0.04 -0.04 1.99 2.17 3kh1B1 ARG 98 H 0.06 0.59 -0.10 -0.55 8.46 8.46 3kh1B1 ARG 98 HA 0.03 0.02 0.44 -0.75 4.34 4.08 3kh1B1 ARG 98 HB2 0.04 0.10 0.16 -0.04 1.90 2.16 3kh1B1 ARG 98 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 3kh1B1 ARG 98 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 3kh1B1 ARG 98 HG3 0.03 0.08 0.02 -0.04 1.67 1.76 3kh1B1 ARG 98 HD2 0.01 0.04 0.01 -0.04 3.22 3.23 3kh1B1 ARG 98 HD3 0.02 -0.05 -0.03 -0.04 3.22 3.11 3kh1B1 GLU 99 H 0.10 0.65 -0.11 -0.55 8.60 8.69 3kh1B1 GLU 99 HA -0.05 0.02 0.49 -0.75 4.29 4.00 3kh1B1 GLU 99 HB2 0.32 0.08 0.11 -0.04 2.09 2.55 3kh1B1 GLU 99 HB3 0.28 -0.08 0.02 -0.04 1.99 2.16 3kh1B1 GLU 99 HG2 0.04 -0.05 -0.10 -0.04 2.34 2.19 3kh1B1 GLU 99 HG3 0.11 0.21 0.03 -0.04 2.34 2.65 3kh1B1 ARG 100 H 0.19 0.61 -0.09 -0.55 8.46 8.61 3kh1B1 ARG 100 HA 0.32 -0.03 0.44 -0.75 4.34 4.33 3kh1B1 ARG 100 HB2 0.20 0.03 0.13 -0.04 1.90 2.22 3kh1B1 ARG 100 HB3 0.12 0.10 0.20 -0.04 1.80 2.19 3kh1B1 ARG 100 HG2 0.11 0.02 -0.21 -0.04 1.67 1.54 3kh1B1 ARG 100 HG3 0.17 -0.07 0.02 -0.04 1.67 1.75 3kh1B1 ARG 100 HD2 0.08 -0.01 -0.03 -0.04 3.22 3.21 3kh1B1 ARG 100 HD3 0.10 -0.02 -0.02 -0.04 3.22 3.24 3kh1B1 LYS 101 H 0.06 0.57 -0.19 -0.55 8.42 8.30 3kh1B1 LYS 101 HA 0.04 0.00 0.39 -0.75 4.32 3.99 3kh1B1 ALA 102 H -0.04 0.57 -0.16 -0.55 8.40 8.23 3kh1B1 ALA 102 HA -0.09 0.01 0.42 -0.75 4.34 3.92 3kh1B1 ALA 102 HB3 -0.16 0.01 0.19 -0.04 1.41 1.40 3kh1B1 ALA 103 H -0.17 0.75 -0.11 -0.55 8.40 8.33 3kh1B1 ALA 103 HA -0.26 -0.08 0.40 -0.75 4.34 3.64 3kh1B1 ALA 103 HB3 -0.05 0.01 0.12 -0.04 1.41 1.44 3kh1B1 ALA 104 H 0.06 0.56 -0.15 -0.55 8.40 8.32 3kh1B1 ALA 104 HA 0.11 -0.03 0.39 -0.75 4.34 4.06 3kh1B1 ALA 104 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 3kh1B1 ARG 105 H -0.02 0.50 -0.15 -0.55 8.46 8.25 3kh1B1 ARG 105 HA 0.01 0.08 0.57 -0.75 4.34 4.23 3kh1B1 ARG 105 HB2 -0.02 0.01 0.10 -0.04 1.90 1.94 3kh1B1 ARG 105 HB3 -0.06 0.04 0.13 -0.04 1.80 1.87 3kh1B1 ARG 105 HG2 -0.03 -0.00 -0.24 -0.04 1.67 1.36 3kh1B1 ARG 105 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.60 3kh1B1 ARG 105 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.09 3kh1B1 ARG 105 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.12 3kh1B1 LEU 106 H -0.12 0.71 0.01 -0.55 8.37 8.42 3kh1B1 LEU 106 HA -0.05 0.06 0.32 -0.75 4.35 3.93 3kh1B1 LEU 106 HB2 -0.44 0.04 0.10 -0.04 1.64 1.30 3kh1B1 LEU 106 HB3 -0.32 -0.06 -0.06 -0.04 1.64 1.16 3kh1B1 LEU 106 HG -0.16 -0.01 -0.00 -0.04 1.64 1.43 3kh1B1 LEU 106 HD13 -0.26 0.00 -0.08 -0.04 0.93 0.55 3kh1B1 LEU 106 HD23 -0.20 -0.00 -0.06 -0.04 0.89 0.59 3kh1B1 PHE 107 H -0.21 0.42 0.11 -0.55 8.34 8.11 3kh1B1 PHE 107 HA -0.13 0.01 0.50 -0.75 4.62 4.24 3kh1B1 PHE 107 HB2 0.03 0.19 0.12 -0.04 3.15 3.45 3kh1B1 PHE 107 HB3 -0.01 -0.03 0.15 -0.04 3.06 3.13 3kh1B1 PHE 107 HD2 -0.08 0.04 0.03 -0.04 7.28 7.23 3kh1B1 PHE 107 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 3kh1B1 PHE 107 HZ 0.06 0.11 -0.01 -0.04 7.32 7.43 3kh1B1 GLY 108 H 0.09 0.25 -0.67 -0.55 8.43 7.56 3kh1B1 GLY 108 HA2 0.06 -0.08 0.35 -0.51 4.01 3.82 3kh1B1 GLY 108 HA3 0.05 0.21 0.28 -0.51 4.01 4.05 3kh1B1 LEU 109 H 0.09 0.41 -0.51 -0.55 8.37 7.81 3kh1B1 LEU 109 HA 0.05 0.03 0.62 -0.75 4.35 4.29 3kh1B1 LEU 109 HB2 0.28 0.05 0.06 -0.04 1.64 1.99 3kh1B1 LEU 109 HB3 0.12 -0.07 -0.02 -0.04 1.64 1.63 3kh1B1 LEU 109 HG 0.06 0.24 0.12 -0.04 1.64 2.02 3kh1B1 LEU 109 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 3kh1B1 LEU 109 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.84 3kh1B1 LEU 110 H -0.04 0.38 -0.24 -0.55 8.37 7.93 3kh1B1 LEU 110 HA -0.06 0.10 0.35 -0.75 4.35 3.99 3kh1B1 LEU 110 HB2 -0.15 0.13 0.01 -0.04 1.64 1.59 3kh1B1 LEU 110 HB3 -0.15 -0.13 0.03 -0.04 1.64 1.34 3kh1B1 LEU 110 HG -0.86 0.03 -0.00 -0.04 1.64 0.77 3kh1B1 LEU 110 HD13 -0.77 -0.03 -0.07 -0.04 0.93 0.02 3kh1B1 LEU 110 HD23 -0.37 -0.01 -0.01 -0.04 0.89 0.46 3kh1B1 PRO 111 HA 0.00 0.20 0.55 -0.51 4.44 4.69 3kh1B1 PRO 111 HB2 0.00 -0.20 0.02 -0.04 2.28 2.06 3kh1B1 PRO 111 HB3 0.00 0.05 0.17 -0.04 2.02 2.20 3kh1B1 PRO 111 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 3kh1B1 PRO 111 HG3 -0.00 0.15 0.19 -0.04 2.03 2.33 3kh1B1 PRO 111 HD2 -0.06 0.01 0.18 -0.04 3.68 3.76 3kh1B1 PRO 111 HD3 -0.02 0.22 0.08 -0.04 3.65 3.88 3kh1B1 PRO 112 HA 0.02 0.16 0.22 -0.51 4.44 4.33 3kh1B1 PRO 112 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 3kh1B1 PRO 112 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 3kh1B1 PRO 112 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 3kh1B1 PRO 112 HG3 0.01 0.14 0.10 -0.04 2.03 2.24 3kh1B1 PRO 112 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 3kh1B1 PRO 112 HD3 0.01 0.26 0.24 -0.04 3.65 4.12 3kh1B1 ASP 113 H 0.01 0.12 -0.18 -0.55 8.40 7.80 3kh1B1 ASP 113 HA 0.01 0.09 0.41 -0.75 4.63 4.38 3kh1B1 ASP 113 HB2 0.01 0.03 0.02 -0.04 2.71 2.73 3kh1B1 ASP 113 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 3kh1B1 GLN 114 H 0.02 0.18 -0.19 -0.55 8.47 7.93 3kh1B1 GLN 114 HA 0.13 0.02 0.51 -0.75 4.36 4.27 3kh1B1 GLN 114 HB2 -0.03 0.11 0.09 -0.04 2.15 2.28 3kh1B1 GLN 114 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 3kh1B1 GLN 114 HG2 0.15 -0.01 0.01 -0.04 2.40 2.52 3kh1B1 GLN 114 HG3 0.04 -0.07 0.00 -0.04 2.39 2.32 3kh1B1 GLN 114 HE21 0.03 0.03 0.01 -0.04 6.97 7.00 3kh1B1 GLN 114 HE22 0.15 -0.02 0.00 -0.04 7.69 7.78 3kh1B1 ALA 115 H 0.01 0.66 -0.22 -0.55 8.40 8.30 3kh1B1 ALA 115 HA 0.03 0.07 0.36 -0.75 4.34 4.04 3kh1B1 ALA 115 HB3 0.04 0.06 -0.12 -0.04 1.41 1.34 3kh1B1 ALA 116 H 0.02 0.55 -0.25 -0.55 8.40 8.17 3kh1B1 ALA 116 HA 0.02 0.01 0.44 -0.75 4.34 4.06 3kh1B1 ALA 116 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 3kh1B1 GLU 117 H 0.01 0.49 -0.14 -0.55 8.60 8.41 3kh1B1 GLU 117 HA -0.08 0.00 0.33 -0.75 4.29 3.78 3kh1B1 GLU 117 HB2 -0.04 0.05 0.12 -0.04 2.09 2.18 3kh1B1 GLU 117 HB3 0.01 0.05 0.21 -0.04 1.99 2.22 3kh1B1 GLU 117 HG2 -0.48 -0.02 -0.28 -0.04 2.34 1.52 3kh1B1 GLU 117 HG3 -0.17 -0.04 0.00 -0.04 2.34 2.09 3kh1B1 TYR 118 H 0.07 0.81 -0.05 -0.55 8.29 8.56 3kh1B1 TYR 118 HA -0.19 0.05 0.41 -0.75 4.56 4.08 3kh1B1 TYR 118 HB2 -0.31 0.19 0.14 -0.04 3.06 3.04 3kh1B1 TYR 118 HB3 -0.51 -0.03 0.04 -0.04 2.98 2.43 3kh1B1 TYR 118 HD2 -0.02 0.10 0.08 -0.04 7.15 7.26 3kh1B1 TYR 118 HE2 0.02 0.00 0.01 -0.04 6.85 6.84 3kh1B1 SER 119 H -0.23 0.57 -0.14 -0.55 8.46 8.11 3kh1B1 SER 119 HA -0.40 0.00 0.46 -0.75 4.49 3.80 3kh1B1 SER 119 HB2 0.08 -0.06 0.10 -0.04 3.95 4.03 3kh1B1 SER 119 HB3 0.04 -0.13 0.10 -0.04 3.93 3.90 3kh1B1 ALA 120 H -0.06 0.69 -0.20 -0.55 8.40 8.28 3kh1B1 ALA 120 HA -0.01 0.01 0.45 -0.75 4.34 4.03 3kh1B1 ALA 120 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 3kh1B1 LEU 121 H -0.11 0.50 -0.17 -0.55 8.37 8.05 3kh1B1 LEU 121 HA -0.04 -0.02 0.41 -0.75 4.35 3.95 3kh1B1 LEU 121 HB2 -0.18 0.11 0.14 -0.04 1.64 1.66 3kh1B1 LEU 121 HB3 -0.09 0.08 0.12 -0.04 1.64 1.71 3kh1B1 LEU 121 HG 0.01 -0.01 -0.10 -0.04 1.64 1.51 3kh1B1 LEU 121 HD13 -0.06 -0.01 0.00 -0.04 0.93 0.82 3kh1B1 LEU 121 HD23 -0.12 0.02 -0.02 -0.04 0.89 0.73 3kh1B1 TRP 122 H 0.13 0.54 -0.16 -0.55 7.97 7.92 3kh1B1 TRP 122 HA 0.12 0.06 0.41 -0.75 4.62 4.46 3kh1B1 TRP 122 HB2 0.16 0.05 0.04 -0.04 3.23 3.44 3kh1B1 TRP 122 HB3 0.01 0.05 0.18 -0.04 3.23 3.43 3kh1B1 TRP 122 HD1 0.20 0.06 0.10 -0.04 7.22 7.54 3kh1B1 TRP 122 HE1 0.19 0.06 0.02 -0.04 10.20 10.43 3kh1B1 TRP 122 HE3 0.15 0.05 0.05 -0.04 7.59 7.79 3kh1B1 TRP 122 HZ2 0.11 0.01 -0.07 -0.04 7.44 7.45 3kh1B1 TRP 122 HZ3 0.12 -0.00 -0.04 -0.04 7.13 7.17 3kh1B1 TRP 122 HH2 0.09 -0.01 -0.24 -0.04 7.19 6.98 3kh1B1 GLN 123 H -0.01 0.57 -0.06 -0.55 8.47 8.42 3kh1B1 GLN 123 HA -0.85 0.00 0.41 -0.75 4.36 3.17 3kh1B1 GLN 123 HB2 -0.10 0.10 0.17 -0.04 2.15 2.28 3kh1B1 GLN 123 HB3 -0.19 0.00 -0.00 -0.04 2.02 1.79 3kh1B1 GLN 123 HG2 -0.17 0.00 0.02 -0.04 2.40 2.21 3kh1B1 GLN 123 HG3 0.03 0.07 0.07 -0.04 2.39 2.52 3kh1B1 GLN 123 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 3kh1B1 GLN 123 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 3kh1B1 GLU 124 H -0.10 0.64 -0.25 -0.55 8.60 8.35 3kh1B1 GLU 124 HA -0.10 -0.02 0.42 -0.75 4.29 3.84 3kh1B1 GLU 124 HB2 -0.05 0.06 0.11 -0.04 2.09 2.17 3kh1B1 GLU 124 HB3 -0.02 0.20 0.19 -0.04 1.99 2.31 3kh1B1 GLU 124 HG2 -0.02 -0.06 -0.13 -0.04 2.34 2.08 3kh1B1 GLU 124 HG3 -0.04 -0.08 0.06 -0.04 2.34 2.24 3kh1B1 TYR 125 H 0.06 0.56 -0.10 -0.55 8.29 8.25 3kh1B1 TYR 125 HA -0.06 -0.07 0.43 -0.75 4.56 4.11 3kh1B1 TYR 125 HB2 0.03 0.01 0.12 -0.04 3.06 3.18 3kh1B1 TYR 125 HB3 -0.01 0.16 0.22 -0.04 2.98 3.31 3kh1B1 TYR 125 HD2 0.05 0.01 -0.03 -0.04 7.15 7.13 3kh1B1 TYR 125 HE2 0.03 -0.00 -0.17 -0.04 6.85 6.66 3kh1B1 GLU 126 H -0.27 0.45 -0.15 -0.55 8.60 8.09 3kh1B1 GLU 126 HA -0.25 0.05 0.31 -0.75 4.29 3.64 3kh1B1 GLU 126 HB2 -0.47 0.04 0.10 -0.04 2.09 1.72 3kh1B1 GLU 126 HB3 -0.21 -0.04 0.01 -0.04 1.99 1.72 3kh1B1 GLU 126 HG2 -0.61 0.15 0.06 -0.04 2.34 1.91 3kh1B1 GLU 126 HG3 -0.86 -0.08 -0.03 -0.04 2.34 1.33 3kh1B1 ALA 127 H -0.21 0.41 -0.24 -0.55 8.40 7.82 3kh1B1 ALA 127 HA -0.13 0.08 0.51 -0.75 4.34 4.05 3kh1B1 ALA 127 HB3 -0.11 -0.03 0.08 -0.04 1.41 1.31 3kh1B1 ARG 128 H -0.19 0.38 -0.27 -0.55 8.46 7.83 3kh1B1 ARG 128 HA -0.14 -0.09 0.15 -0.75 4.34 3.50 3kh1B1 ARG 128 HB2 -0.13 -0.07 0.07 -0.04 1.90 1.73 3kh1B1 ARG 128 HB3 -0.27 0.13 0.00 -0.04 1.80 1.62 3kh1B1 ARG 128 HG2 -0.17 0.18 -0.47 -0.04 1.67 1.17 3kh1B1 ARG 128 HG3 -0.11 0.05 -0.16 -0.04 1.67 1.40 3kh1B1 ARG 128 HD2 -0.10 -0.07 -0.00 -0.04 3.22 3.00 3kh1B1 ARG 128 HD3 -0.18 -0.01 -0.02 -0.04 3.22 2.97 3kh1B1 GLU 129 H -0.08 -0.05 -0.19 -0.55 8.60 7.73 3kh1B1 GLU 129 HA -0.05 0.00 0.73 -0.75 4.29 4.22 3kh1B1 GLU 129 HB2 -0.06 -0.11 0.02 -0.04 2.09 1.90 3kh1B1 GLU 129 HB3 -0.04 0.00 -0.10 -0.04 1.99 1.81 3kh1B1 GLU 129 HG2 -0.04 0.00 -0.02 -0.04 2.34 2.24 3kh1B1 GLU 129 HG3 -0.06 0.32 -0.16 -0.04 2.34 2.40 3kh1B1 THR 130 H -0.05 0.03 0.09 -0.55 8.28 7.81 3kh1B1 THR 130 HA -0.03 0.19 0.44 -0.75 4.39 4.25 3kh1B1 THR 130 HB -0.02 -0.02 0.14 -0.04 4.32 4.38 3kh1B1 THR 130 HG23 -0.03 0.04 0.05 -0.04 1.22 1.24 3kh1B1 ALA 131 H -0.02 0.18 0.15 -0.55 8.40 8.17 3kh1B1 ALA 131 HA -0.00 0.19 0.45 -0.75 4.34 4.23 3kh1B1 ALA 131 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 3kh1B1 ASP 132 H -0.00 0.09 -0.12 -0.55 8.40 7.81 3kh1B1 ASP 132 HA 0.05 0.09 0.44 -0.75 4.63 4.46 3kh1B1 ASP 132 HB2 0.01 -0.03 0.03 -0.04 2.71 2.67 3kh1B1 ASP 132 HB3 0.03 0.12 -0.07 -0.04 2.70 2.73 3kh1B1 ALA 133 H 0.00 -0.02 -0.32 -0.55 8.40 7.52 3kh1B1 ALA 133 HA 0.05 0.11 0.42 -0.75 4.34 4.16 3kh1B1 ALA 133 HB3 -0.06 0.00 -0.00 -0.04 1.41 1.31 3kh1B1 ARG 134 H 0.00 0.50 -0.32 -0.55 8.46 8.09 3kh1B1 ARG 134 HA -0.04 0.09 0.41 -0.75 4.34 4.04 3kh1B1 ARG 134 HB2 0.03 0.04 0.04 -0.04 1.90 1.96 3kh1B1 ARG 134 HB3 0.02 0.02 -0.27 -0.04 1.80 1.53 3kh1B1 ARG 134 HG2 -0.03 0.09 -0.10 -0.04 1.67 1.58 3kh1B1 ARG 134 HG3 -0.03 -0.05 -0.40 -0.04 1.67 1.15 3kh1B1 ARG 134 HD2 -0.00 -0.08 -0.11 -0.04 3.22 2.99 3kh1B1 ARG 134 HD3 -0.01 -0.00 -0.04 -0.04 3.22 3.13 3kh1B1 PHE 135 H 0.15 0.41 -0.14 -0.55 8.34 8.21 3kh1B1 PHE 135 HA -0.02 0.04 0.49 -0.75 4.62 4.38 3kh1B1 PHE 135 HB2 -0.02 0.02 0.19 -0.04 3.15 3.29 3kh1B1 PHE 135 HB3 -0.03 0.01 0.14 -0.04 3.06 3.14 3kh1B1 PHE 135 HD2 -0.03 0.07 -0.02 -0.04 7.28 7.26 3kh1B1 PHE 135 HE2 -0.02 0.04 -0.14 -0.04 7.38 7.22 3kh1B1 PHE 135 HZ 0.02 0.11 -0.23 -0.04 7.32 7.18 3kh1B1 ALA 136 H 0.08 0.56 -0.05 -0.55 8.40 8.45 3kh1B1 ALA 136 HA -0.11 0.05 0.48 -0.75 4.34 4.00 3kh1B1 ALA 136 HB3 0.13 0.01 0.13 -0.04 1.41 1.64 3kh1B1 ASP 137 H -0.04 0.69 -0.10 -0.55 8.40 8.40 3kh1B1 ASP 137 HA -0.03 -0.01 0.48 -0.75 4.63 4.32 3kh1B1 ASP 137 HB2 -0.30 0.10 0.16 -0.04 2.71 2.62 3kh1B1 ASP 137 HB3 -0.12 0.09 0.15 -0.04 2.70 2.78 3kh1B1 ALA 138 H -0.08 0.57 -0.22 -0.55 8.40 8.12 3kh1B1 ALA 138 HA -0.05 -0.04 0.26 -0.75 4.34 3.76 3kh1B1 ALA 138 HB3 -0.07 0.04 0.20 -0.04 1.41 1.54 3kh1B1 LEU 139 H -0.28 0.59 -0.16 -0.55 8.37 7.98 3kh1B1 LEU 139 HA -0.20 -0.03 0.45 -0.75 4.35 3.81 3kh1B1 LEU 139 HB2 -0.27 0.15 0.15 -0.04 1.64 1.63 3kh1B1 LEU 139 HB3 -0.25 -0.03 0.07 -0.04 1.64 1.39 3kh1B1 LEU 139 HG -0.89 0.14 0.08 -0.04 1.64 0.93 3kh1B1 LEU 139 HD13 -0.51 0.04 0.01 -0.04 0.93 0.43 3kh1B1 LEU 139 HD23 -0.34 -0.03 -0.03 -0.04 0.89 0.45 3kh1B1 ASP 140 H -0.09 0.58 -0.14 -0.55 8.40 8.19 3kh1B1 ASP 140 HA -0.04 -0.01 0.44 -0.75 4.63 4.27 3kh1B1 ASP 140 HB2 -0.05 0.09 0.11 -0.04 2.71 2.82 3kh1B1 ASP 140 HB3 0.04 0.11 0.13 -0.04 2.70 2.94 3kh1B1 ARG 141 H -0.03 0.53 -0.24 -0.55 8.46 8.17 3kh1B1 ARG 141 HA 0.03 0.00 0.57 -0.75 4.34 4.18 3kh1B1 ARG 141 HB2 -0.01 0.10 0.06 -0.04 1.90 2.00 3kh1B1 ARG 141 HB3 0.02 0.00 -0.02 -0.04 1.80 1.76 3kh1B1 ARG 141 HG2 -0.02 0.00 0.00 -0.04 1.67 1.61 3kh1B1 ARG 141 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.56 3kh1B1 ARG 141 HD2 -0.03 0.00 0.00 -0.04 3.22 3.15 3kh1B1 ARG 141 HD3 -0.00 0.00 0.04 -0.04 3.22 3.22 3kh1B1 LEU 142 H -0.03 0.52 -0.17 -0.55 8.37 8.14 3kh1B1 LEU 142 HA 0.05 -0.00 0.54 -0.75 4.35 4.19 3kh1B1 LEU 142 HB2 -0.03 0.03 0.09 -0.04 1.64 1.69 3kh1B1 LEU 142 HB3 -0.08 0.13 0.18 -0.04 1.64 1.83 3kh1B1 LEU 142 HG -0.02 -0.05 -0.27 -0.04 1.64 1.26 3kh1B1 LEU 142 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 3kh1B1 LEU 142 HD23 -0.13 -0.00 -0.05 -0.04 0.89 0.68 3kh1B1 GLN 143 H -0.04 0.53 -0.12 -0.55 8.47 8.30 3kh1B1 GLN 143 HA -0.06 -0.02 0.31 -0.75 4.36 3.83 3kh1B1 GLN 143 HB2 -0.17 0.13 0.11 -0.04 2.15 2.17 3kh1B1 GLN 143 HB3 -0.02 0.11 0.09 -0.04 2.02 2.15 3kh1B1 GLN 143 HG2 -0.31 -0.06 0.02 -0.04 2.40 2.01 3kh1B1 GLN 143 HG3 -0.50 0.03 -0.06 -0.04 2.39 1.83 3kh1B1 GLN 143 HE21 0.04 -0.04 -0.09 -0.04 6.97 6.83 3kh1B1 GLN 143 HE22 -0.16 0.01 -0.05 -0.04 7.69 7.45 3kh1B1 PRO 144 HA 0.06 -0.01 0.40 -0.51 4.44 4.38 3kh1B1 PRO 144 HB2 0.12 0.06 -0.07 -0.04 2.28 2.34 3kh1B1 PRO 144 HB3 0.05 -0.05 0.06 -0.04 2.02 2.04 3kh1B1 PRO 144 HG2 0.07 0.09 0.06 -0.04 2.03 2.22 3kh1B1 PRO 144 HG3 0.07 -0.00 0.05 -0.04 2.03 2.10 3kh1B1 PRO 144 HD2 0.06 0.14 -0.43 -0.04 3.68 3.41 3kh1B1 PRO 144 HD3 0.11 0.15 0.06 -0.04 3.65 3.93 3kh1B1 LEU 145 H 0.11 0.44 -0.35 -0.55 8.37 8.02 3kh1B1 LEU 145 HA 0.20 0.00 0.54 -0.75 4.35 4.34 3kh1B1 LEU 145 HB2 0.17 0.14 0.13 -0.04 1.64 2.04 3kh1B1 LEU 145 HB3 0.29 -0.06 0.02 -0.04 1.64 1.84 3kh1B1 LEU 145 HG 0.17 0.24 0.14 -0.04 1.64 2.15 3kh1B1 LEU 145 HD13 0.16 -0.01 0.01 -0.04 0.93 1.04 3kh1B1 LEU 145 HD23 0.43 -0.03 -0.05 -0.04 0.89 1.20 3kh1B1 LEU 146 H 0.08 0.50 -0.04 -0.55 8.37 8.37 3kh1B1 LEU 146 HA 0.13 0.03 0.43 -0.75 4.35 4.18 3kh1B1 LEU 146 HB2 0.03 0.13 0.13 -0.04 1.64 1.90 3kh1B1 LEU 146 HB3 0.06 -0.03 0.01 -0.04 1.64 1.65 3kh1B1 LEU 146 HG 0.04 0.18 -0.01 -0.04 1.64 1.82 3kh1B1 LEU 146 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.78 3kh1B1 LEU 146 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 3kh1B1 HIS 147 H 0.10 0.57 -0.11 -0.55 8.41 8.42 3kh1B1 HIS 147 HA -0.00 0.04 0.45 -0.75 4.63 4.36 3kh1B1 HIS 147 HB2 0.00 0.02 0.05 -0.04 3.26 3.29 3kh1B1 HIS 147 HB3 -0.06 0.04 0.13 -0.04 3.20 3.26 3kh1B1 HIS 147 HD2 -0.15 -0.07 -0.17 -0.04 6.97 6.53 3kh1B1 HIS 147 HE1 0.00 -0.09 -0.67 -0.04 7.75 6.95 3kh1B1 ASN 148 H -0.21 0.70 -0.09 -0.55 8.53 8.38 3kh1B1 ASN 148 HA -0.51 -0.13 0.42 -0.75 4.76 3.78 3kh1B1 ASN 148 HB2 -1.27 0.24 0.21 -0.04 2.88 2.02 3kh1B1 ASN 148 HB3 -2.16 -0.01 -0.01 -0.04 2.79 0.58 3kh1B1 ASN 148 HD21 -0.56 -0.08 -0.02 -0.04 7.03 6.33 3kh1B1 ASN 148 HD22 -0.67 0.35 -0.00 -0.04 7.74 7.37 3kh1B1 PHE 149 H 0.04 0.63 -0.21 -0.55 8.34 8.25 3kh1B1 PHE 149 HA 0.11 -0.00 0.43 -0.75 4.62 4.41 3kh1B1 PHE 149 HB2 0.14 0.06 0.11 -0.04 3.15 3.43 3kh1B1 PHE 149 HB3 0.06 0.07 0.12 -0.04 3.06 3.27 3kh1B1 PHE 149 HD2 0.20 0.02 -0.11 -0.04 7.28 7.35 3kh1B1 PHE 149 HE2 0.10 -0.02 -0.08 -0.04 7.38 7.34 3kh1B1 PHE 149 HZ 0.07 0.00 -0.05 -0.04 7.32 7.30 3kh1B1 GLU 150 H 0.03 0.51 -0.13 -0.55 8.60 8.46 3kh1B1 GLU 150 HA 0.04 0.03 0.39 -0.75 4.29 3.99 3kh1B1 GLU 150 HB2 0.06 0.00 0.14 -0.04 2.09 2.25 3kh1B1 GLU 150 HB3 -0.10 0.07 0.20 -0.04 1.99 2.13 3kh1B1 GLU 150 HG2 0.01 -0.09 0.00 -0.04 2.34 2.23 3kh1B1 GLU 150 HG3 -0.06 0.04 -0.16 -0.04 2.34 2.12 3kh1B1 THR 151 H -0.35 0.38 -0.22 -0.55 8.28 7.53 3kh1B1 THR 151 HA -0.22 0.23 0.77 -0.75 4.39 4.42 3kh1B1 THR 151 HB -0.21 0.03 0.19 -0.04 4.32 4.29 3kh1B1 THR 151 HG23 -0.40 0.06 0.02 -0.04 1.22 0.87 3kh1B1 GLU 152 H -0.59 0.40 -0.35 -0.55 8.60 7.51 3kh1B1 GLU 152 HA -2.05 0.00 0.33 -0.75 4.29 1.82 3kh1B1 GLU 152 HB2 -0.31 0.14 -0.20 -0.04 2.09 1.67 3kh1B1 GLU 152 HB3 -0.40 0.00 0.17 -0.04 1.99 1.72 3kh1B1 GLU 152 HG2 -0.17 0.00 -0.02 -0.04 2.34 2.11 3kh1B1 GLU 152 HG3 -0.77 0.02 0.02 -0.04 2.34 1.57 3kh1B1 GLY 153 H -0.35 0.65 0.05 -0.55 8.43 8.23 3kh1B1 GLY 153 HA2 0.04 -0.14 0.32 -0.51 4.01 3.72 3kh1B1 GLY 153 HA3 0.21 0.39 0.71 -0.51 4.01 4.82 3kh1B1 GLY 154 H -0.24 0.08 -0.13 -0.55 8.43 7.60 3kh1B1 GLY 154 HA2 -0.04 0.18 0.17 -0.51 4.01 3.82 3kh1B1 GLY 154 HA3 -0.08 0.04 0.27 -0.51 4.01 3.73 3kh1B1 THR 155 H -0.11 -0.09 -0.26 -0.55 8.28 7.27 3kh1B1 THR 155 HA 0.15 0.27 0.87 -0.75 4.39 4.91 3kh1B1 THR 155 HB -0.01 -0.01 -0.01 -0.04 4.32 4.26 3kh1B1 THR 155 HG23 0.06 0.01 -0.11 -0.04 1.22 1.14 3kh1B1 TRP 156 H 0.00 -0.05 -0.07 -0.55 7.97 7.30 3kh1B1 TRP 156 HA 0.18 -0.02 0.32 -0.75 4.62 4.34 3kh1B1 TRP 156 HB2 0.08 0.14 0.19 -0.04 3.23 3.60 3kh1B1 TRP 156 HB3 0.07 0.08 0.01 -0.04 3.23 3.35 3kh1B1 TRP 156 HD1 0.12 -0.01 -0.07 -0.04 7.22 7.22 3kh1B1 TRP 156 HE1 0.15 0.01 -0.09 -0.04 10.20 10.22 3kh1B1 TRP 156 HE3 0.11 0.35 -0.19 -0.04 7.59 7.81 3kh1B1 TRP 156 HZ2 0.12 -0.01 -0.05 -0.04 7.44 7.46 3kh1B1 TRP 156 HZ3 0.21 0.01 -0.22 -0.04 7.13 7.09 3kh1B1 TRP 156 HH2 0.19 0.02 -0.09 -0.04 7.19 7.28 3kh1B1 LYS 157 H 0.26 0.61 -0.02 -0.55 8.42 8.71 3kh1B1 LYS 157 HA 0.15 0.01 0.39 -0.75 4.32 4.11 3kh1B1 LYS 157 HB2 0.08 0.14 0.11 -0.04 1.87 2.16 3kh1B1 LYS 157 HB3 0.06 -0.06 -0.01 -0.04 1.79 1.74 3kh1B1 LYS 157 HG2 0.11 -0.08 0.03 -0.04 1.46 1.49 3kh1B1 LYS 157 HG3 0.20 0.06 0.17 -0.04 1.46 1.85 3kh1B1 LYS 157 HD2 0.05 0.03 0.04 -0.04 1.69 1.77 3kh1B1 LYS 157 HD3 0.06 -0.10 0.04 -0.04 1.68 1.64 3kh1B1 LYS 157 HE2 0.13 0.09 0.12 -0.04 2.99 3.29 3kh1B1 LYS 157 HE3 0.17 -0.02 0.24 -0.04 2.99 3.34 3kh1B1 PRO 158 HA -0.06 0.08 0.45 -0.51 4.44 4.40 3kh1B1 PRO 158 HB2 -0.34 -0.01 0.01 -0.04 2.28 1.91 3kh1B1 PRO 158 HB3 -0.10 -0.01 0.10 -0.04 2.02 1.98 3kh1B1 PRO 158 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 3kh1B1 PRO 158 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 3kh1B1 PRO 158 HD2 0.11 -0.10 -0.51 -0.04 3.68 3.14 3kh1B1 PRO 158 HD3 0.03 0.10 0.01 -0.04 3.65 3.76 3kh1B1 HIS 159 H 0.16 0.32 -0.56 -0.55 8.41 7.79 3kh1B1 HIS 159 HA 0.03 0.16 0.78 -0.75 4.63 4.85 3kh1B1 HIS 159 HB2 0.23 0.05 0.03 -0.04 3.26 3.53 3kh1B1 HIS 159 HB3 0.25 -0.08 0.08 -0.04 3.20 3.41 3kh1B1 HIS 159 HD2 -0.22 -0.01 -0.03 -0.04 6.97 6.66 3kh1B1 HIS 159 HE1 -0.24 0.06 -0.08 -0.04 7.75 7.44 3kh1B1 GLY 160 H 0.10 0.44 -0.18 -0.55 8.43 8.24 3kh1B1 GLY 160 HA2 0.06 0.04 0.31 -0.51 4.01 3.91 3kh1B1 GLY 160 HA3 0.07 -0.02 0.37 -0.51 4.01 3.91 3kh1B1 VAL 161 H 0.18 0.56 -0.05 -0.55 8.24 8.37 3kh1B1 VAL 161 HA -0.04 0.07 0.40 -0.75 4.13 3.81 3kh1B1 VAL 161 HB 0.11 -0.10 0.07 -0.04 2.12 2.16 3kh1B1 VAL 161 HG13 -0.53 0.00 -0.06 -0.04 0.97 0.34 3kh1B1 VAL 161 HG23 0.34 0.02 -0.08 -0.04 0.95 1.18 3kh1B1 THR 162 H -0.16 0.06 0.22 -0.55 8.28 7.85 3kh1B1 THR 162 HA -0.13 0.34 0.81 -0.75 4.39 4.65 3kh1B1 THR 162 HB -0.08 -0.09 0.08 -0.04 4.32 4.18 3kh1B1 THR 162 HG23 -0.04 0.09 -0.08 -0.04 1.22 1.15 3kh1B1 ARG 163 H -0.15 0.60 0.27 -0.55 8.46 8.63 3kh1B1 ARG 163 HA -0.24 0.04 0.40 -0.75 4.34 3.79 3kh1B1 ARG 163 HB2 -0.13 0.15 0.11 -0.04 1.90 1.99 3kh1B1 ARG 163 HB3 -0.09 -0.07 0.11 -0.04 1.80 1.71 3kh1B1 ARG 163 HG2 -0.10 -0.10 -0.03 -0.04 1.67 1.40 3kh1B1 ARG 163 HG3 -0.11 0.05 -0.02 -0.04 1.67 1.55 3kh1B1 ARG 163 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.04 3kh1B1 ARG 163 HD3 -0.06 0.00 -0.05 -0.04 3.22 3.08 3kh1B1 ALA 164 H -0.08 0.14 -0.14 -0.55 8.40 7.77 3kh1B1 ALA 164 HA -0.05 0.06 0.36 -0.75 4.34 3.95 3kh1B1 ALA 164 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 3kh1B1 LYS 165 H -0.10 0.14 -0.27 -0.55 8.42 7.63 3kh1B1 LYS 165 HA 0.01 0.09 0.29 -0.75 4.32 3.97 3kh1B1 LYS 165 HB2 -0.24 0.01 0.14 -0.04 1.87 1.74 3kh1B1 LYS 165 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 3kh1B1 VAL 166 H -0.16 0.37 -0.12 -0.55 8.24 7.78 3kh1B1 VAL 166 HA 0.12 0.07 0.53 -0.75 4.13 4.09 3kh1B1 VAL 166 HB -0.23 0.04 0.11 -0.04 2.12 1.99 3kh1B1 VAL 166 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.87 3kh1B1 VAL 166 HG23 -0.46 0.02 -0.06 -0.04 0.95 0.41 3kh1B1 ASP 167 H -0.07 0.86 0.06 -0.55 8.40 8.70 3kh1B1 ASP 167 HA -0.01 -0.04 0.35 -0.75 4.63 4.17 3kh1B1 ASP 167 HB2 -0.04 0.14 0.11 -0.04 2.71 2.87 3kh1B1 ASP 167 HB3 -0.02 -0.03 -0.04 -0.04 2.70 2.57 3kh1B1 LYS 168 H -0.00 0.42 -0.39 -0.55 8.42 7.89 3kh1B1 LYS 168 HA -0.00 -0.00 0.40 -0.75 4.32 3.96 3kh1B1 LEU 169 H 0.04 0.44 -0.37 -0.55 8.37 7.92 3kh1B1 LEU 169 HA 0.00 0.10 0.58 -0.75 4.35 4.28 3kh1B1 LEU 169 HB2 0.07 0.13 0.12 -0.04 1.64 1.92 3kh1B1 LEU 169 HB3 0.02 -0.10 0.08 -0.04 1.64 1.60 3kh1B1 LEU 169 HG 0.06 0.18 0.04 -0.04 1.64 1.88 3kh1B1 LEU 169 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 3kh1B1 LEU 169 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 3kh1B1 LEU 170 H 0.02 0.40 -0.16 -0.55 8.37 8.09 3kh1B1 LEU 170 HA 0.03 -0.04 0.32 -0.75 4.35 3.91 3kh1B1 LEU 170 HB2 0.01 0.25 0.17 -0.04 1.64 2.03 3kh1B1 LEU 170 HB3 0.01 -0.11 0.05 -0.04 1.64 1.56 3kh1B1 LEU 170 HG 0.03 0.16 0.01 -0.04 1.64 1.79 3kh1B1 LEU 170 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 3kh1B1 LEU 170 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.79 3kh1B1 PRO 171 HA 0.00 -0.04 0.40 -0.51 4.44 4.29 3kh1B1 PRO 171 HB2 -0.01 0.10 -0.06 -0.04 2.28 2.27 3kh1B1 PRO 171 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 3kh1B1 PRO 171 HG2 -0.01 0.11 0.03 -0.04 2.03 2.12 3kh1B1 PRO 171 HG3 -0.00 -0.03 0.02 -0.04 2.03 1.98 3kh1B1 PRO 171 HD2 0.00 0.34 -0.37 -0.04 3.68 3.60 3kh1B1 PRO 171 HD3 0.00 0.24 0.06 -0.04 3.65 3.91 3kh1B1 ARG 172 H -0.01 0.50 -0.35 -0.55 8.46 8.06 3kh1B1 ARG 172 HA -0.02 0.09 0.62 -0.75 4.34 4.27 3kh1B1 ARG 172 HB2 -0.02 0.22 0.13 -0.04 1.90 2.19 3kh1B1 ARG 172 HB3 -0.04 -0.04 -0.03 -0.04 1.80 1.65 3kh1B1 ARG 172 HG2 -0.05 0.01 0.03 -0.04 1.67 1.62 3kh1B1 ARG 172 HG3 -0.03 -0.04 -0.00 -0.04 1.67 1.56 3kh1B1 ARG 172 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 3kh1B1 ARG 172 HD3 -0.03 0.02 0.07 -0.04 3.22 3.23 3kh1B1 ILE 173 H 0.00 0.37 -0.11 -0.55 8.25 7.96 3kh1B1 ILE 173 HA -0.01 0.07 0.61 -0.75 4.18 4.09 3kh1B1 ILE 173 HB 0.02 0.07 0.15 -0.04 1.89 2.09 3kh1B1 ILE 173 HG12 -0.00 0.12 -0.01 -0.04 1.49 1.55 3kh1B1 ILE 173 HG13 0.01 0.06 -0.03 -0.04 1.21 1.22 3kh1B1 ILE 173 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.65 3kh1B1 ILE 173 HD13 0.05 0.01 -0.17 -0.04 0.88 0.73 3kh1B1 GLU 174 H 0.01 0.52 0.02 -0.55 8.60 8.60 3kh1B1 GLU 174 HA 0.02 0.00 0.29 -0.75 4.29 3.85 3kh1B1 GLU 174 HB2 0.01 0.00 0.11 -0.04 2.09 2.16 3kh1B1 GLU 174 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 3kh1B1 GLU 174 HG2 0.01 0.00 0.00 -0.04 2.34 2.32 3kh1B1 GLU 174 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 3kh1B1 ALA 175 H 0.01 0.46 -0.44 -0.55 8.40 7.88 3kh1B1 ALA 175 HA 0.01 -0.00 0.32 -0.75 4.34 3.91 3kh1B1 ALA 175 HB3 -0.01 0.05 0.10 -0.04 1.41 1.50 3kh1B1 GLY 176 H 0.03 0.31 -0.42 -0.55 8.43 7.81 3kh1B1 GLY 176 HA2 0.12 -0.01 0.43 -0.51 4.01 4.05 3kh1B1 GLY 176 HA3 0.12 0.07 0.20 -0.51 4.01 3.88 3kh1B1 SER 177 H 0.07 0.40 -0.12 -0.55 8.46 8.27 3kh1B1 SER 177 HA 0.09 0.10 0.54 -0.75 4.49 4.47 3kh1B1 SER 177 HB2 0.28 0.32 -0.04 -0.04 3.95 4.47 3kh1B1 SER 177 HB3 0.13 -0.08 -0.03 -0.04 3.93 3.91 3kh1B1 LYS 178 H 0.05 0.24 0.16 -0.55 8.42 8.31 3kh1B1 LYS 178 HA 0.03 0.07 0.53 -0.75 4.32 4.20 3kh1B1 LYS 178 HB2 0.03 0.01 0.17 -0.04 1.87 2.04 3kh1B1 LYS 178 HB3 0.02 0.01 0.07 -0.04 1.79 1.86 3kh1B1 ARG 179 H 0.06 0.17 -0.09 -0.55 8.46 8.05 3kh1B1 ARG 179 HA 0.02 0.09 0.36 -0.75 4.34 4.05 3kh1B1 ARG 179 HB2 0.08 0.05 0.10 -0.04 1.90 2.08 3kh1B1 ARG 179 HB3 0.03 0.03 0.10 -0.04 1.80 1.91 3kh1B1 ARG 179 HG2 -0.10 0.06 -0.04 -0.04 1.67 1.56 3kh1B1 ARG 179 HG3 -0.20 -0.02 -0.21 -0.04 1.67 1.20 3kh1B1 ARG 179 HD2 0.01 -0.05 0.06 -0.04 3.22 3.20 3kh1B1 ARG 179 HD3 0.05 0.04 0.00 -0.04 3.22 3.27 3kh1B1 LEU 180 H -0.00 0.15 -0.19 -0.55 8.37 7.78 3kh1B1 LEU 180 HA -0.08 0.06 0.46 -0.75 4.35 4.04 3kh1B1 LEU 180 HB2 0.01 0.12 -0.00 -0.04 1.64 1.73 3kh1B1 LEU 180 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.53 3kh1B1 LEU 180 HG -0.02 -0.03 0.00 -0.04 1.64 1.56 3kh1B1 LEU 180 HD13 0.03 0.03 -0.07 -0.04 0.93 0.87 3kh1B1 LEU 180 HD23 -0.38 -0.00 -0.06 -0.04 0.89 0.41 3kh1B1 GLY 181 H 0.03 0.60 -0.30 -0.55 8.43 8.21 3kh1B1 GLY 181 HA2 0.03 -0.01 0.41 -0.51 4.01 3.93 3kh1B1 GLY 181 HA3 0.02 0.06 0.24 -0.51 4.01 3.82 3kh1B1 ALA 182 H 0.03 0.56 -0.14 -0.55 8.40 8.30 3kh1B1 ALA 182 HA 0.01 -0.00 0.45 -0.75 4.34 4.04 3kh1B1 ALA 182 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 3kh1B1 TYR 183 H 0.11 0.51 -0.15 -0.55 8.29 8.21 3kh1B1 TYR 183 HA -0.05 0.02 0.44 -0.75 4.56 4.21 3kh1B1 TYR 183 HB2 -0.10 0.05 0.11 -0.04 3.06 3.08 3kh1B1 TYR 183 HB3 -0.08 0.12 0.15 -0.04 2.98 3.13 3kh1B1 TYR 183 HD2 -0.07 0.02 -0.14 -0.04 7.15 6.92 3kh1B1 TYR 183 HE2 -0.07 0.00 -0.06 -0.04 6.85 6.68 3kh1B1 ALA 184 H 0.12 0.61 -0.19 -0.55 8.40 8.39 3kh1B1 ALA 184 HA 0.09 0.01 0.41 -0.75 4.34 4.09 3kh1B1 ALA 184 HB3 0.08 0.04 0.12 -0.04 1.41 1.61 3kh1B1 ARG 185 H 0.01 0.64 -0.10 -0.55 8.46 8.45 3kh1B1 ARG 185 HA -0.00 0.00 0.42 -0.75 4.34 4.01 3kh1B1 ARG 185 HB2 -0.01 0.00 0.16 -0.04 1.90 2.00 3kh1B1 ARG 185 HB3 -0.02 0.00 0.02 -0.04 1.80 1.77 3kh1B1 ARG 185 HG2 0.01 0.00 0.05 -0.04 1.67 1.68 3kh1B1 ARG 185 HG3 0.01 0.00 0.01 -0.04 1.67 1.64 3kh1B1 ARG 185 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 3kh1B1 ARG 185 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 3kh1B1 ALA 186 H -0.08 0.60 -0.14 -0.55 8.40 8.23 3kh1B1 ALA 186 HA -0.07 0.01 0.43 -0.75 4.34 3.96 3kh1B1 ALA 186 HB3 -0.15 0.03 0.10 -0.04 1.41 1.35 3kh1B1 LEU 187 H -0.20 0.56 -0.19 -0.55 8.37 7.99 3kh1B1 LEU 187 HA -0.25 0.02 0.44 -0.75 4.35 3.80 3kh1B1 LEU 187 HB2 -0.40 0.05 0.09 -0.04 1.64 1.33 3kh1B1 LEU 187 HB3 -0.03 0.11 0.18 -0.04 1.64 1.85 3kh1B1 LEU 187 HG -0.28 -0.04 0.01 -0.04 1.64 1.29 3kh1B1 LEU 187 HD13 0.06 0.01 -0.16 -0.04 0.93 0.80 3kh1B1 LEU 187 HD23 0.41 -0.00 -0.26 -0.04 0.89 0.99 3kh1B1 VAL 188 H 0.02 0.57 -0.12 -0.55 8.24 8.16 3kh1B1 VAL 188 HA 0.11 0.00 0.34 -0.75 4.13 3.83 3kh1B1 VAL 188 HB 0.00 0.08 0.15 -0.04 2.12 2.30 3kh1B1 VAL 188 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.70 3kh1B1 VAL 188 HG23 0.10 0.04 -0.01 -0.04 0.95 1.05 3kh1B1 ASP 189 H -0.01 0.55 -0.09 -0.55 8.40 8.31 3kh1B1 ASP 189 HA -0.03 0.01 0.42 -0.75 4.63 4.27 3kh1B1 ASP 189 HB2 -0.03 0.12 0.17 -0.04 2.71 2.93 3kh1B1 ASP 189 HB3 -0.02 -0.03 -0.02 -0.04 2.70 2.59 3kh1B1 GLU 190 H 0.02 0.56 -0.14 -0.55 8.60 8.50 3kh1B1 GLU 190 HA 0.01 0.01 0.56 -0.75 4.29 4.11 3kh1B1 GLU 190 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 3kh1B1 GLU 190 HB3 0.14 0.11 0.15 -0.04 1.99 2.35 3kh1B1 GLU 190 HG2 0.22 0.00 -0.01 -0.04 2.34 2.51 3kh1B1 GLU 190 HG3 0.25 -0.01 -0.14 -0.04 2.34 2.40 3kh1B1 ALA 191 H 0.23 0.70 -0.09 -0.55 8.40 8.68 3kh1B1 ALA 191 HA -0.04 0.01 0.44 -0.75 4.34 3.99 3kh1B1 ALA 191 HB3 0.42 0.02 0.02 -0.04 1.41 1.83 3kh1B1 VAL 192 H -0.03 0.56 -0.15 -0.55 8.24 8.07 3kh1B1 VAL 192 HA -0.07 0.20 0.52 -0.75 4.13 4.03 3kh1B1 VAL 192 HB -0.06 0.07 0.15 -0.04 2.12 2.24 3kh1B1 VAL 192 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.80 3kh1B1 VAL 192 HG23 -0.12 0.06 -0.03 -0.04 0.95 0.81 3kh1B1 ARG 193 H -0.05 0.54 -0.05 -0.55 8.46 8.34 3kh1B1 ARG 193 HA -0.05 0.00 0.40 -0.75 4.34 3.94 3kh1B1 ARG 193 HB2 -0.05 0.12 0.27 -0.04 1.90 2.20 3kh1B1 ARG 193 HB3 -0.06 -0.03 -0.04 -0.04 1.80 1.63 3kh1B1 ARG 193 HG2 -0.03 0.00 0.08 -0.04 1.67 1.68 3kh1B1 ARG 193 HG3 -0.03 0.06 0.04 -0.04 1.67 1.70 3kh1B1 ARG 193 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.15 3kh1B1 ARG 193 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 3kh1B1 ARG 194 H -0.22 0.50 -0.29 -0.55 8.46 7.90 3kh1B1 ARG 194 HA -0.18 0.09 0.52 -0.75 4.34 4.01 3kh1B1 ARG 194 HB2 -1.07 0.01 0.09 -0.04 1.90 0.89 3kh1B1 ARG 194 HB3 -0.85 -0.02 0.10 -0.04 1.80 0.98 3kh1B1 ARG 194 HG2 -0.19 -0.02 0.01 -0.04 1.67 1.43 3kh1B1 ARG 194 HG3 -0.21 0.07 0.02 -0.04 1.67 1.51 3kh1B1 ARG 194 HD2 -0.67 -0.02 -0.03 -0.04 3.22 2.46 3kh1B1 ARG 194 HD3 -0.20 -0.00 0.01 -0.04 3.22 2.99 3kh1B1 GLY 195 H -0.11 0.41 -0.42 -0.55 8.43 7.76 3kh1B1 GLY 195 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 3kh1B1 GLY 195 HA3 0.01 0.06 0.50 -0.51 4.01 4.07 3kh1B1 TYR 196 H -0.04 0.41 -0.08 -0.55 8.29 8.03 3kh1B1 TYR 196 HA 0.08 0.25 0.39 -0.75 4.56 4.53 3kh1B1 TYR 196 HB2 0.22 -0.05 -0.07 -0.04 3.06 3.12 3kh1B1 TYR 196 HB3 0.26 -0.16 -0.25 -0.04 2.98 2.79 3kh1B1 TYR 196 HD2 -0.16 0.03 -0.13 -0.04 7.15 6.85 3kh1B1 TYR 196 HE2 -0.84 0.03 0.02 -0.04 6.85 6.01 3kh1B1 LEU 197 H 0.08 0.28 -0.28 -0.55 8.37 7.91 3kh1B1 LEU 197 HA -0.02 0.14 0.68 -0.75 4.35 4.40 3kh1B1 LEU 197 HB2 -0.71 -0.05 -0.26 -0.04 1.64 0.58 3kh1B1 LEU 197 HB3 -0.25 -0.05 -0.20 -0.04 1.64 1.11 3kh1B1 LEU 197 HG -0.37 0.10 -0.36 -0.04 1.64 0.98 3kh1B1 LEU 197 HD13 -0.94 0.03 -0.32 -0.04 0.93 -0.35 3kh1B1 LEU 197 HD23 -0.76 -0.02 -0.13 -0.04 0.89 -0.06 3kh1B1 ALA 198 H -0.04 0.28 0.05 -0.55 8.40 8.14 3kh1B1 ALA 198 HA -0.03 0.12 0.43 -0.75 4.34 4.11 3kh1B1 ALA 198 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 3kh1B1 PRO 199 HA -0.07 0.07 0.37 -0.51 4.44 4.29 3kh1B1 PRO 199 HB2 -0.04 0.02 0.10 -0.04 2.28 2.32 3kh1B1 PRO 199 HB3 -0.04 0.07 0.09 -0.04 2.02 2.09 3kh1B1 PRO 199 HG2 -0.03 0.03 0.09 -0.04 2.03 2.07 3kh1B1 PRO 199 HG3 -0.03 0.08 0.09 -0.04 2.03 2.13 3kh1B1 PRO 199 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 3kh1B1 PRO 199 HD3 -0.03 0.23 0.20 -0.04 3.65 4.01