============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 27 0.900 55.576 14.160 13.374 -99.200 -91.000 PHE 32 1.000 49.832 22.334 2.469 -99.200 -91.000 TYR 41 0.840 32.710 22.507 3.228 -99.200 -91.000 TYR 48 0.840 41.449 23.973 10.198 -99.200 -91.000 PHE 63 1.000 42.738 42.463 2.673 -99.200 -91.000 HIS 76 0.900 38.719 35.175 20.398 -99.200 -91.000 PHE 112 1.000 58.862 29.743 1.092 -99.200 -91.000 TYR 113 0.840 64.217 24.221 5.894 -99.200 -91.000 TYR 117 0.840 62.246 25.269 13.290 -99.200 -91.000 PHE 120 1.000 53.413 25.025 9.807 -99.200 -91.000 TYR 122 0.840 55.170 32.875 18.713 -99.200 -91.000 TRP 123 1.040 51.985 31.884 14.995 -99.200 -91.000 TRP6 123 1.020 50.757 33.320 16.478 -99.200 -91.000 HIS 128 0.900 47.044 27.803 26.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3khtA1 SER 14 HA 0.02 -0.04 0.25 -0.75 4.49 3.97 3khtA1 SER 14 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 3khtA1 SER 14 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 3khtA1 LYS 15 H 0.04 0.17 0.20 -0.55 8.42 8.27 3khtA1 LYS 15 HA 0.02 0.09 0.39 -0.75 4.32 4.06 3khtA1 LYS 15 HB2 0.07 -0.07 0.03 -0.04 1.87 1.86 3khtA1 LYS 15 HB3 0.05 -0.01 0.09 -0.04 1.79 1.87 3khtA1 LYS 15 HG2 0.05 0.06 0.11 -0.04 1.46 1.64 3khtA1 LYS 15 HG3 0.04 0.09 0.06 -0.04 1.46 1.61 3khtA1 LYS 15 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 3khtA1 LYS 15 HD3 0.01 -0.09 -0.11 -0.04 1.68 1.45 3khtA1 LYS 15 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3khtA1 LYS 15 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 3khtA1 ARG 16 H 0.03 0.15 0.31 -0.55 8.46 8.40 3khtA1 ARG 16 HA 0.08 0.28 0.94 -0.75 4.34 4.89 3khtA1 ARG 16 HB2 0.07 -0.01 -0.02 -0.04 1.90 1.90 3khtA1 ARG 16 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 3khtA1 ARG 16 HG2 -0.07 -0.04 0.14 -0.04 1.67 1.66 3khtA1 ARG 16 HG3 -0.28 0.06 0.12 -0.04 1.67 1.53 3khtA1 ARG 16 HD2 -0.12 0.04 0.03 -0.04 3.22 3.13 3khtA1 ARG 16 HD3 -0.26 -0.06 -0.02 -0.04 3.22 2.84 3khtA1 VAL 17 H 0.12 0.76 0.38 -0.55 8.24 8.96 3khtA1 VAL 17 HA 0.08 0.35 1.15 -0.75 4.13 4.96 3khtA1 VAL 17 HB 0.14 -0.07 -0.05 -0.04 2.12 2.10 3khtA1 VAL 17 HG13 -0.12 -0.01 -0.26 -0.04 0.97 0.54 3khtA1 VAL 17 HG23 0.13 0.00 -0.32 -0.04 0.95 0.72 3khtA1 LEU 18 H -0.24 0.59 0.41 -0.55 8.37 8.59 3khtA1 LEU 18 HA -0.31 0.24 1.07 -0.75 4.35 4.60 3khtA1 LEU 18 HB2 -1.60 0.04 -0.05 -0.04 1.64 -0.02 3khtA1 LEU 18 HB3 -0.67 -0.00 0.19 -0.04 1.64 1.12 3khtA1 LEU 18 HG -0.28 -0.06 -0.26 -0.04 1.64 1.00 3khtA1 LEU 18 HD13 -0.21 0.03 -0.07 -0.04 0.93 0.63 3khtA1 LEU 18 HD23 -0.35 -0.01 -0.08 -0.04 0.89 0.42 3khtA1 VAL 19 H -0.30 0.76 0.41 -0.55 8.24 8.57 3khtA1 VAL 19 HA -0.13 0.25 1.19 -0.75 4.13 4.68 3khtA1 VAL 19 HB -0.45 -0.04 0.05 -0.04 2.12 1.64 3khtA1 VAL 19 HG13 0.15 -0.03 -0.30 -0.04 0.97 0.74 3khtA1 VAL 19 HG23 -0.23 0.01 -0.25 -0.04 0.95 0.44 3khtA1 VAL 20 H -0.05 0.74 0.32 -0.55 8.24 8.71 3khtA1 VAL 20 HA 0.01 0.29 0.79 -0.75 4.13 4.47 3khtA1 VAL 20 HB -0.04 -0.11 0.30 -0.04 2.12 2.23 3khtA1 VAL 20 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.71 3khtA1 VAL 20 HG23 -0.07 0.04 -0.08 -0.04 0.95 0.80 3khtA1 GLU 21 H 0.11 0.66 0.29 -0.55 8.60 9.11 3khtA1 GLU 21 HA 0.06 -0.02 0.73 -0.75 4.29 4.31 3khtA1 GLU 21 HB2 0.16 0.07 -0.29 -0.04 2.09 1.98 3khtA1 GLU 21 HB3 0.28 0.09 -0.12 -0.04 1.99 2.20 3khtA1 GLU 21 HG2 0.17 0.03 -0.15 -0.04 2.34 2.35 3khtA1 GLU 21 HG3 0.08 0.01 -0.27 -0.04 2.34 2.12 3khtA1 ASP 22 H 0.04 0.04 0.16 -0.55 8.40 8.09 3khtA1 ASP 22 HA 0.02 0.30 0.94 -0.75 4.63 5.14 3khtA1 ASP 22 HB2 0.01 0.04 0.14 -0.04 2.71 2.86 3khtA1 ASP 22 HB3 0.02 0.09 0.02 -0.04 2.70 2.79 3khtA1 ASN 23 H 0.03 0.00 0.08 -0.55 8.53 8.09 3khtA1 ASN 23 HA 0.01 0.23 0.73 -0.75 4.76 4.97 3khtA1 ASN 23 HB2 0.03 0.06 0.15 -0.04 2.88 3.07 3khtA1 ASN 23 HB3 0.05 -0.05 0.20 -0.04 2.79 2.95 3khtA1 ASN 23 HD21 0.03 0.06 0.03 -0.04 7.03 7.11 3khtA1 ASN 23 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 3khtA1 PRO 24 HA -0.09 0.11 0.34 -0.51 4.44 4.29 3khtA1 PRO 24 HB2 -0.04 0.05 0.00 -0.04 2.28 2.25 3khtA1 PRO 24 HB3 -0.05 0.10 0.09 -0.04 2.02 2.12 3khtA1 PRO 24 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.04 3khtA1 PRO 24 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 3khtA1 PRO 24 HD2 -0.00 0.00 0.29 -0.04 3.68 3.93 3khtA1 PRO 24 HD3 -0.01 0.40 0.33 -0.04 3.65 4.34 3khtA1 ASP 25 H 0.00 0.09 -0.22 -0.55 8.40 7.72 3khtA1 ASP 25 HA -0.02 0.21 0.72 -0.75 4.63 4.79 3khtA1 ASP 25 HB2 0.04 -0.04 0.07 -0.04 2.71 2.74 3khtA1 ASP 25 HB3 0.02 0.06 0.05 -0.04 2.70 2.79 3khtA1 ASP 26 H 0.06 0.04 -0.15 -0.55 8.40 7.81 3khtA1 ASP 26 HA 0.13 0.06 0.38 -0.75 4.63 4.45 3khtA1 ASP 26 HB2 0.11 0.11 0.11 -0.04 2.71 3.00 3khtA1 ASP 26 HB3 0.28 0.05 -0.01 -0.04 2.70 2.98 3khtA1 ILE 27 H -0.07 0.35 -0.31 -0.55 8.25 7.68 3khtA1 ILE 27 HA -0.21 0.04 0.19 -0.75 4.18 3.45 3khtA1 ILE 27 HB -0.29 0.03 0.01 -0.04 1.89 1.59 3khtA1 ILE 27 HG12 -0.58 0.02 -0.12 -0.04 1.49 0.77 3khtA1 ILE 27 HG13 -0.12 -0.07 -0.15 -0.04 1.21 0.83 3khtA1 ILE 27 HG23 -1.12 0.01 -0.21 -0.04 0.93 -0.43 3khtA1 ILE 27 HD13 -0.12 0.05 -0.30 -0.04 0.88 0.47 3khtA1 ALA 28 H -0.12 0.36 -0.30 -0.55 8.40 7.80 3khtA1 ALA 28 HA -0.11 0.03 0.39 -0.75 4.34 3.90 3khtA1 ALA 28 HB3 -0.06 0.01 0.11 -0.04 1.41 1.43 3khtA1 LEU 29 H -0.08 0.69 -0.18 -0.55 8.37 8.26 3khtA1 LEU 29 HA -0.08 0.02 0.47 -0.75 4.35 4.00 3khtA1 LEU 29 HB2 -0.10 -0.02 0.05 -0.04 1.64 1.52 3khtA1 LEU 29 HB3 -0.23 0.04 0.12 -0.04 1.64 1.54 3khtA1 LEU 29 HG -0.34 0.01 -0.24 -0.04 1.64 1.03 3khtA1 LEU 29 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 3khtA1 LEU 29 HD23 -0.63 -0.02 -0.09 -0.04 0.89 0.11 3khtA1 ILE 30 H -0.10 0.63 -0.08 -0.55 8.25 8.16 3khtA1 ILE 30 HA -0.15 -0.02 0.45 -0.75 4.18 3.70 3khtA1 ILE 30 HB 0.19 0.07 0.07 -0.04 1.89 2.18 3khtA1 ILE 30 HG12 0.08 -0.03 -0.03 -0.04 1.49 1.47 3khtA1 ILE 30 HG13 -0.02 0.07 0.04 -0.04 1.21 1.25 3khtA1 ILE 30 HG23 0.08 -0.00 -0.17 -0.04 0.93 0.80 3khtA1 ILE 30 HD13 0.29 -0.04 -0.16 -0.04 0.88 0.93 3khtA1 ARG 31 H -0.03 0.54 -0.12 -0.55 8.46 8.29 3khtA1 ARG 31 HA -0.03 0.01 0.23 -0.75 4.34 3.80 3khtA1 ARG 31 HB2 -0.03 0.04 0.01 -0.04 1.90 1.87 3khtA1 ARG 31 HB3 0.01 -0.02 0.04 -0.04 1.80 1.79 3khtA1 ARG 31 HG2 0.11 -0.05 0.02 -0.04 1.67 1.71 3khtA1 ARG 31 HG3 -0.10 0.18 0.08 -0.04 1.67 1.80 3khtA1 ARG 31 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 3khtA1 ARG 31 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 3khtA1 ARG 32 H -0.08 0.39 -0.35 -0.55 8.46 7.86 3khtA1 ARG 32 HA -0.05 0.01 0.45 -0.75 4.34 4.00 3khtA1 ARG 32 HB2 -0.05 0.15 0.21 -0.04 1.90 2.16 3khtA1 ARG 32 HB3 0.00 -0.05 -0.03 -0.04 1.80 1.68 3khtA1 ARG 32 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 3khtA1 ARG 32 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.60 3khtA1 ARG 32 HD2 -0.02 0.03 -0.06 -0.04 3.22 3.13 3khtA1 ARG 32 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 3khtA1 VAL 33 H -0.20 0.66 0.03 -0.55 8.24 8.18 3khtA1 VAL 33 HA -0.31 -0.03 0.45 -0.75 4.13 3.48 3khtA1 VAL 33 HB -0.32 0.09 0.12 -0.04 2.12 1.97 3khtA1 VAL 33 HG13 -0.32 -0.02 -0.14 -0.04 0.97 0.45 3khtA1 VAL 33 HG23 -0.88 0.04 0.03 -0.04 0.95 0.10 3khtA1 LEU 34 H -0.24 0.43 -0.21 -0.55 8.37 7.80 3khtA1 LEU 34 HA -0.17 -0.02 0.26 -0.75 4.35 3.66 3khtA1 LEU 34 HB2 -0.21 0.11 0.08 -0.04 1.64 1.59 3khtA1 LEU 34 HB3 -0.21 0.21 -0.05 -0.04 1.64 1.54 3khtA1 LEU 34 HG -0.46 -0.02 -0.08 -0.04 1.64 1.05 3khtA1 LEU 34 HD13 -0.72 0.06 -0.06 -0.04 0.93 0.17 3khtA1 LEU 34 HD23 -0.51 -0.01 -0.14 -0.04 0.89 0.19 3khtA1 ASP 35 H -0.11 0.45 -0.09 -0.55 8.40 8.10 3khtA1 ASP 35 HA -0.10 0.04 0.55 -0.75 4.63 4.36 3khtA1 ASP 35 HB2 -0.05 0.15 0.27 -0.04 2.71 3.03 3khtA1 ASP 35 HB3 -0.03 -0.02 0.05 -0.04 2.70 2.66 3khtA1 ARG 36 H -0.06 0.56 -0.02 -0.55 8.46 8.39 3khtA1 ARG 36 HA -0.02 0.00 0.30 -0.75 4.34 3.87 3khtA1 ARG 36 HB2 0.01 0.10 0.14 -0.04 1.90 2.10 3khtA1 ARG 36 HB3 0.01 -0.06 0.03 -0.04 1.80 1.73 3khtA1 ARG 36 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 3khtA1 ARG 36 HG3 0.01 0.12 0.09 -0.04 1.67 1.85 3khtA1 ARG 36 HD2 0.18 -0.00 -0.07 -0.04 3.22 3.28 3khtA1 ARG 36 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.20 3khtA1 LYS 37 H -0.09 0.52 -0.24 -0.55 8.42 8.06 3khtA1 LYS 37 HA -0.08 0.07 0.54 -0.75 4.32 4.08 3khtA1 LYS 37 HB2 -0.01 0.03 -0.02 -0.04 1.87 1.82 3khtA1 LYS 37 HB3 0.02 -0.04 0.08 -0.04 1.79 1.81 3khtA1 LYS 37 HG2 -0.19 0.05 -0.00 -0.04 1.46 1.27 3khtA1 LYS 37 HG3 -0.44 -0.09 -0.04 -0.04 1.46 0.85 3khtA1 LYS 37 HD2 -0.81 0.00 -0.02 -0.04 1.69 0.82 3khtA1 LYS 37 HD3 -0.25 0.05 -0.14 -0.04 1.68 1.30 3khtA1 LYS 37 HE2 -0.07 -0.03 -0.06 -0.04 2.99 2.79 3khtA1 LYS 37 HE3 -0.75 -0.03 -0.04 -0.04 2.99 2.13 3khtA1 ASP 38 H -0.08 0.42 -0.63 -0.55 8.40 7.55 3khtA1 ASP 38 HA -0.17 0.05 0.29 -0.75 4.63 4.04 3khtA1 ASP 38 HB2 0.01 -0.02 -0.42 -0.04 2.71 2.24 3khtA1 ASP 38 HB3 0.04 -0.02 0.20 -0.04 2.70 2.88 3khtA1 ILE 39 H -0.19 0.62 -0.14 -0.55 8.25 7.98 3khtA1 ILE 39 HA -0.02 0.12 0.73 -0.75 4.18 4.26 3khtA1 ILE 39 HB -0.07 -0.11 0.04 -0.04 1.89 1.70 3khtA1 ILE 39 HG12 0.08 0.07 -0.13 -0.04 1.49 1.47 3khtA1 ILE 39 HG13 0.07 0.14 -0.33 -0.04 1.21 1.04 3khtA1 ILE 39 HG23 0.09 -0.02 -0.24 -0.04 0.93 0.73 3khtA1 ILE 39 HD13 0.22 -0.04 -0.16 -0.04 0.88 0.86 3khtA1 HIS 40 H 0.05 0.23 0.06 -0.55 8.41 8.20 3khtA1 HIS 40 HA 0.02 0.14 0.99 -0.75 4.63 5.03 3khtA1 HIS 40 HB2 0.02 0.02 0.08 -0.04 3.26 3.34 3khtA1 HIS 40 HB3 0.02 -0.01 -0.01 -0.04 3.20 3.15 3khtA1 HIS 40 HD2 0.01 0.09 -0.12 -0.04 6.97 6.90 3khtA1 HIS 40 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.61 3khtA1 CYS 41 H 0.09 0.34 0.16 -0.55 8.50 8.53 3khtA1 CYS 41 HA 0.08 0.14 0.59 -0.75 4.58 4.63 3khtA1 CYS 41 HB2 0.10 0.06 -0.22 -0.04 2.97 2.86 3khtA1 CYS 41 HB3 0.10 0.05 -0.35 -0.04 2.97 2.74 3khtA1 GLN 42 H 0.06 0.85 0.33 -0.55 8.47 9.16 3khtA1 GLN 42 HA 0.06 0.07 0.86 -0.75 4.36 4.59 3khtA1 GLN 42 HB2 0.05 -0.04 0.15 -0.04 2.15 2.27 3khtA1 GLN 42 HB3 0.05 -0.02 0.04 -0.04 2.02 2.05 3khtA1 GLN 42 HG2 0.04 0.08 -0.03 -0.04 2.40 2.44 3khtA1 GLN 42 HG3 0.02 0.03 -0.02 -0.04 2.39 2.37 3khtA1 GLN 42 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 3khtA1 GLN 42 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 3khtA1 LEU 43 H 0.05 0.19 0.18 -0.55 8.37 8.25 3khtA1 LEU 43 HA -0.03 0.17 0.80 -0.75 4.35 4.55 3khtA1 LEU 43 HB2 0.03 0.07 -0.06 -0.04 1.64 1.64 3khtA1 LEU 43 HB3 0.07 -0.03 0.07 -0.04 1.64 1.71 3khtA1 LEU 43 HG -0.44 -0.05 -0.17 -0.04 1.64 0.93 3khtA1 LEU 43 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.73 3khtA1 LEU 43 HD23 0.12 -0.00 -0.12 -0.04 0.89 0.85 3khtA1 GLU 44 H -0.17 0.61 0.32 -0.55 8.60 8.81 3khtA1 GLU 44 HA 0.03 0.13 0.92 -0.75 4.29 4.61 3khtA1 GLU 44 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 3khtA1 GLU 44 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.93 3khtA1 GLU 44 HG2 0.08 -0.00 -0.03 -0.04 2.34 2.35 3khtA1 GLU 44 HG3 0.08 -0.02 -0.52 -0.04 2.34 1.85 3khtA1 PHE 45 H 0.25 0.18 0.17 -0.55 8.34 8.38 3khtA1 PHE 45 HA 0.00 0.32 1.08 -0.75 4.62 5.27 3khtA1 PHE 45 HB2 0.01 -0.04 0.05 -0.04 3.15 3.13 3khtA1 PHE 45 HB3 0.01 0.09 0.04 -0.04 3.06 3.15 3khtA1 PHE 45 HD2 0.02 0.02 -0.07 -0.04 7.28 7.21 3khtA1 PHE 45 HE2 0.03 0.00 -0.12 -0.04 7.38 7.25 3khtA1 PHE 45 HZ -0.01 0.01 -0.11 -0.04 7.32 7.17 3khtA1 VAL 46 H 0.10 0.65 0.47 -0.55 8.24 8.90 3khtA1 VAL 46 HA 0.07 0.16 0.83 -0.75 4.13 4.44 3khtA1 VAL 46 HB 0.03 -0.15 -0.00 -0.04 2.12 1.96 3khtA1 VAL 46 HG13 0.04 0.05 -0.31 -0.04 0.97 0.71 3khtA1 VAL 46 HG23 -0.00 0.01 -0.23 -0.04 0.95 0.68 3khtA1 ASP 47 H 0.03 0.14 0.15 -0.55 8.40 8.18 3khtA1 ASP 47 HA 0.04 0.15 0.29 -0.75 4.63 4.36 3khtA1 ASP 47 HB2 0.02 -0.05 0.09 -0.04 2.71 2.72 3khtA1 ASP 47 HB3 0.03 0.08 -0.02 -0.04 2.70 2.75 3khtA1 ASN 48 H 0.02 0.09 -0.06 -0.55 8.53 8.03 3khtA1 ASN 48 HA 0.00 0.16 0.21 -0.75 4.76 4.38 3khtA1 ASN 48 HB2 0.00 0.20 0.21 -0.04 2.88 3.25 3khtA1 ASN 48 HB3 0.01 0.15 -0.18 -0.04 2.79 2.73 3khtA1 ASN 48 HD21 -0.00 0.05 -0.03 -0.04 7.03 7.00 3khtA1 ASN 48 HD22 0.00 0.07 -0.06 -0.04 7.74 7.71 3khtA1 GLY 49 H -0.00 0.54 0.27 -0.55 8.43 8.69 3khtA1 GLY 49 HA2 -0.01 0.13 0.38 -0.51 4.01 3.99 3khtA1 GLY 49 HA3 -0.01 0.23 0.21 -0.51 4.01 3.94 3khtA1 ALA 50 H 0.01 0.09 -0.10 -0.55 8.40 7.85 3khtA1 ALA 50 HA 0.02 0.16 0.32 -0.75 4.34 4.09 3khtA1 ALA 50 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 3khtA1 LYS 51 H 0.01 0.00 -0.28 -0.55 8.42 7.60 3khtA1 LYS 51 HA 0.04 0.12 0.39 -0.75 4.32 4.12 3khtA1 LYS 51 HB2 0.02 -0.00 -0.01 -0.04 1.87 1.84 3khtA1 LYS 51 HB3 0.03 0.08 0.03 -0.04 1.79 1.89 3khtA1 LYS 51 HG2 -0.02 0.09 -0.01 -0.04 1.46 1.49 3khtA1 LYS 51 HG3 0.00 -0.10 0.01 -0.04 1.46 1.32 3khtA1 LYS 51 HD2 0.01 -0.20 0.04 -0.04 1.69 1.50 3khtA1 LYS 51 HD3 0.02 0.05 0.06 -0.04 1.68 1.77 3khtA1 LYS 51 HE2 -0.01 0.09 0.01 -0.04 2.99 3.04 3khtA1 LYS 51 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 3khtA1 ALA 52 H 0.02 0.30 -0.30 -0.55 8.40 7.86 3khtA1 ALA 52 HA -0.02 0.01 0.40 -0.75 4.34 3.98 3khtA1 ALA 52 HB3 -0.03 0.07 0.08 -0.04 1.41 1.48 3khtA1 LEU 53 H 0.03 0.63 -0.05 -0.55 8.37 8.43 3khtA1 LEU 53 HA 0.01 0.07 0.31 -0.75 4.35 3.99 3khtA1 LEU 53 HB2 0.04 0.03 0.14 -0.04 1.64 1.81 3khtA1 LEU 53 HB3 0.03 -0.01 0.04 -0.04 1.64 1.66 3khtA1 LEU 53 HG 0.00 -0.00 0.05 -0.04 1.64 1.65 3khtA1 LEU 53 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.72 3khtA1 LEU 53 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 3khtA1 TYR 54 H 0.16 0.26 -0.46 -0.55 8.29 7.70 3khtA1 TYR 54 HA 0.01 0.07 0.50 -0.75 4.56 4.39 3khtA1 TYR 54 HB2 0.01 -0.01 0.07 -0.04 3.06 3.08 3khtA1 TYR 54 HB3 0.01 0.07 0.12 -0.04 2.98 3.14 3khtA1 TYR 54 HD2 0.02 0.01 -0.10 -0.04 7.15 7.04 3khtA1 TYR 54 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.77 3khtA1 GLN 55 H 0.15 0.45 -0.02 -0.55 8.47 8.50 3khtA1 GLN 55 HA 0.02 0.03 0.50 -0.75 4.36 4.15 3khtA1 GLN 55 HB2 0.04 0.08 0.14 -0.04 2.15 2.37 3khtA1 GLN 55 HB3 0.15 -0.01 -0.08 -0.04 2.02 2.04 3khtA1 GLN 55 HG2 0.16 0.04 0.02 -0.04 2.40 2.57 3khtA1 GLN 55 HG3 0.10 -0.04 -0.06 -0.04 2.39 2.35 3khtA1 GLN 55 HE21 0.12 0.01 -0.04 -0.04 6.97 7.01 3khtA1 GLN 55 HE22 0.23 0.02 -0.05 -0.04 7.69 7.86 3khtA1 VAL 56 H 0.02 0.53 -0.20 -0.55 8.24 8.05 3khtA1 VAL 56 HA 0.21 0.08 0.49 -0.75 4.13 4.16 3khtA1 VAL 56 HB 0.03 -0.00 0.09 -0.04 2.12 2.20 3khtA1 VAL 56 HG13 -0.04 0.03 -0.03 -0.04 0.97 0.89 3khtA1 VAL 56 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 3khtA1 GLN 57 H -0.07 0.29 -0.49 -0.55 8.47 7.65 3khtA1 GLN 57 HA -0.05 0.09 0.58 -0.75 4.36 4.23 3khtA1 GLN 57 HB2 -0.19 0.10 0.12 -0.04 2.15 2.14 3khtA1 GLN 57 HB3 -0.10 -0.08 0.14 -0.04 2.02 1.93 3khtA1 GLN 57 HG2 -0.04 0.21 0.07 -0.04 2.40 2.61 3khtA1 GLN 57 HG3 -0.04 -0.09 0.04 -0.04 2.39 2.26 3khtA1 GLN 57 HE21 -0.02 0.06 -0.05 -0.04 6.97 6.92 3khtA1 GLN 57 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.60 3khtA1 GLN 58 H -0.07 0.38 -0.47 -0.55 8.47 7.77 3khtA1 GLN 58 HA -0.13 0.08 0.46 -0.75 4.36 4.02 3khtA1 GLN 58 HB2 -0.04 0.09 0.03 -0.04 2.15 2.19 3khtA1 GLN 58 HB3 -0.08 -0.09 0.01 -0.04 2.02 1.81 3khtA1 GLN 58 HG2 -0.42 0.44 0.16 -0.04 2.40 2.55 3khtA1 GLN 58 HG3 -0.24 -0.13 -0.06 -0.04 2.39 1.91 3khtA1 GLN 58 HE21 -0.54 -0.07 -0.06 -0.04 6.97 6.26 3khtA1 GLN 58 HE22 -1.22 0.22 0.01 -0.04 7.69 6.66 3khtA1 ALA 59 H -0.05 0.39 -0.01 -0.55 8.40 8.18 3khtA1 ALA 59 HA -0.16 0.10 0.64 -0.75 4.34 4.16 3khtA1 ALA 59 HB3 -0.40 0.01 -0.09 -0.04 1.41 0.89 3khtA1 LYS 60 H -0.21 0.14 0.10 -0.55 8.42 7.91 3khtA1 LYS 60 HA -0.09 0.11 0.72 -0.75 4.32 4.31 3khtA1 LYS 60 HB2 -0.07 -0.02 0.04 -0.04 1.87 1.78 3khtA1 LYS 60 HB3 -0.10 -0.03 0.15 -0.04 1.79 1.76 3khtA1 LYS 60 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.31 3khtA1 LYS 60 HG3 -0.06 0.00 -0.26 -0.04 1.46 1.11 3khtA1 LYS 60 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.59 3khtA1 LYS 60 HD3 -0.02 0.02 -0.09 -0.04 1.68 1.54 3khtA1 LYS 60 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 3khtA1 LYS 60 HE3 0.00 -0.11 -0.05 -0.04 2.99 2.79 3khtA1 TYR 61 H 0.06 0.17 0.09 -0.55 8.29 8.06 3khtA1 TYR 61 HA -0.03 0.16 0.89 -0.75 4.56 4.83 3khtA1 TYR 61 HB2 -0.06 0.01 -0.03 -0.04 3.06 2.94 3khtA1 TYR 61 HB3 -0.06 0.04 0.03 -0.04 2.98 2.94 3khtA1 TYR 61 HD2 -0.05 0.04 -0.33 -0.04 7.15 6.77 3khtA1 TYR 61 HE2 -0.04 0.09 -0.28 -0.04 6.85 6.59 3khtA1 ASP 62 H 0.09 0.58 0.40 -0.55 8.40 8.92 3khtA1 ASP 62 HA 0.03 0.12 0.69 -0.75 4.63 4.71 3khtA1 ASP 62 HB2 0.05 -0.02 0.13 -0.04 2.71 2.83 3khtA1 ASP 62 HB3 0.04 0.10 0.14 -0.04 2.70 2.94 3khtA1 LEU 63 H 0.06 0.18 0.02 -0.55 8.37 8.08 3khtA1 LEU 63 HA -0.18 0.26 0.63 -0.75 4.35 4.32 3khtA1 LEU 63 HB2 -0.09 0.20 -0.31 -0.04 1.64 1.40 3khtA1 LEU 63 HB3 -0.11 -0.11 -0.17 -0.04 1.64 1.20 3khtA1 LEU 63 HG -0.31 -0.09 -0.45 -0.04 1.64 0.75 3khtA1 LEU 63 HD13 -0.52 0.02 -0.11 -0.04 0.93 0.28 3khtA1 LEU 63 HD23 -0.49 -0.02 -0.23 -0.04 0.89 0.11 3khtA1 ILE 64 H -0.25 0.65 0.25 -0.55 8.25 8.35 3khtA1 ILE 64 HA -0.24 0.19 1.06 -0.75 4.18 4.44 3khtA1 ILE 64 HB -0.17 0.12 0.09 -0.04 1.89 1.89 3khtA1 ILE 64 HG12 -0.33 -0.04 -0.03 -0.04 1.49 1.04 3khtA1 ILE 64 HG13 -0.12 -0.10 -0.54 -0.04 1.21 0.42 3khtA1 ILE 64 HG23 -0.17 -0.03 -0.18 -0.04 0.93 0.51 3khtA1 ILE 64 HD13 -0.05 0.03 -0.07 -0.04 0.88 0.75 3khtA1 ILE 65 H -0.18 0.66 0.43 -0.55 8.25 8.61 3khtA1 ILE 65 HA -0.15 0.37 1.17 -0.75 4.18 4.81 3khtA1 ILE 65 HB -0.07 -0.07 0.10 -0.04 1.89 1.80 3khtA1 ILE 65 HG12 -0.19 0.02 -0.11 -0.04 1.49 1.17 3khtA1 ILE 65 HG13 -0.25 -0.04 -0.40 -0.04 1.21 0.48 3khtA1 ILE 65 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.71 3khtA1 ILE 65 HD13 -0.27 -0.01 -0.17 -0.04 0.88 0.40 3khtA1 LEU 66 H -0.09 0.64 0.40 -0.55 8.37 8.77 3khtA1 LEU 66 HA -0.05 0.13 0.85 -0.75 4.35 4.53 3khtA1 LEU 66 HB2 -0.08 -0.01 0.05 -0.04 1.64 1.55 3khtA1 LEU 66 HB3 -0.10 0.10 -0.23 -0.04 1.64 1.37 3khtA1 LEU 66 HG -0.12 -0.03 -0.03 -0.04 1.64 1.43 3khtA1 LEU 66 HD13 -0.14 -0.04 -0.42 -0.04 0.93 0.28 3khtA1 LEU 66 HD23 -0.12 0.05 -0.17 -0.04 0.89 0.61 3khtA1 ASP 67 H -0.02 0.64 0.31 -0.55 8.40 8.78 3khtA1 ASP 67 HA -0.03 0.11 0.88 -0.75 4.63 4.83 3khtA1 ASP 67 HB2 0.01 0.14 0.27 -0.04 2.71 3.09 3khtA1 ASP 67 HB3 0.00 0.09 0.37 -0.04 2.70 3.12 3khtA1 ILE 68 H -0.07 0.23 0.08 -0.55 8.25 7.93 3khtA1 ILE 68 HA -0.14 0.12 0.38 -0.75 4.18 3.79 3khtA1 ILE 68 HB -0.16 0.07 0.05 -0.04 1.89 1.80 3khtA1 ILE 68 HG12 -0.37 0.08 -0.03 -0.04 1.49 1.13 3khtA1 ILE 68 HG13 -0.21 -0.01 0.05 -0.04 1.21 1.00 3khtA1 ILE 68 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 3khtA1 ILE 68 HD13 -0.65 0.01 -0.02 -0.04 0.88 0.19 3khtA1 GLY 69 H -0.04 -0.06 -0.44 -0.55 8.43 7.34 3khtA1 GLY 69 HA2 -0.01 0.14 0.44 -0.51 4.01 4.07 3khtA1 GLY 69 HA3 -0.02 -0.05 0.23 -0.51 4.01 3.66 3khtA1 LEU 70 H -0.02 0.21 -0.21 -0.55 8.37 7.80 3khtA1 LEU 70 HA -0.00 0.11 0.60 -0.75 4.35 4.30 3khtA1 LEU 70 HB2 -0.02 0.26 0.19 -0.04 1.64 2.03 3khtA1 LEU 70 HB3 -0.01 -0.22 -0.01 -0.04 1.64 1.36 3khtA1 LEU 70 HG 0.00 -0.09 0.07 -0.04 1.64 1.59 3khtA1 LEU 70 HD13 0.01 0.02 -0.07 -0.04 0.93 0.84 3khtA1 LEU 70 HD23 0.00 0.00 0.04 -0.04 0.89 0.90 3khtA1 PRO 71 HA 0.01 0.12 0.47 -0.51 4.44 4.54 3khtA1 PRO 71 HB2 0.01 -0.03 0.13 -0.04 2.28 2.35 3khtA1 PRO 71 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 3khtA1 PRO 71 HG2 0.01 0.03 0.14 -0.04 2.03 2.16 3khtA1 PRO 71 HG3 0.01 0.09 0.14 -0.04 2.03 2.23 3khtA1 PRO 71 HD2 0.00 -0.02 0.28 -0.04 3.68 3.90 3khtA1 PRO 71 HD3 0.00 0.54 0.44 -0.04 3.65 4.60 3khtA1 ILE 72 H 0.00 0.15 -0.11 -0.55 8.25 7.75 3khtA1 ILE 72 HA 0.01 0.09 0.34 -0.75 4.18 3.86 3khtA1 ILE 72 HB 0.00 0.05 0.00 -0.04 1.89 1.91 3khtA1 ILE 72 HG12 0.00 0.06 0.06 -0.04 1.49 1.56 3khtA1 ILE 72 HG13 0.00 -0.01 0.09 -0.04 1.21 1.25 3khtA1 ILE 72 HG23 0.00 -0.01 0.09 -0.04 0.93 0.97 3khtA1 ILE 72 HD13 0.00 -0.01 0.07 -0.04 0.88 0.90 3khtA1 ALA 73 H -0.01 0.46 -0.69 -0.55 8.40 7.61 3khtA1 ALA 73 HA -0.01 -0.11 0.51 -0.75 4.34 3.97 3khtA1 ALA 73 HB3 -0.04 0.02 0.03 -0.04 1.41 1.38 3khtA1 ASN 74 H -0.01 0.59 -0.08 -0.55 8.53 8.49 3khtA1 ASN 74 HA 0.02 0.05 0.34 -0.75 4.76 4.41 3khtA1 ASN 74 HB2 0.00 0.08 -0.00 -0.04 2.88 2.92 3khtA1 ASN 74 HB3 0.02 -0.02 0.12 -0.04 2.79 2.88 3khtA1 ASN 74 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 3khtA1 ASN 74 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 3khtA1 GLY 75 H -0.09 0.15 -0.07 -0.55 8.43 7.88 3khtA1 GLY 75 HA2 -0.15 0.10 -0.01 -0.51 4.01 3.45 3khtA1 GLY 75 HA3 -0.32 0.01 0.21 -0.51 4.01 3.40 3khtA1 PHE 76 H -0.19 -0.00 -0.07 -0.55 8.34 7.53 3khtA1 PHE 76 HA -0.01 0.17 0.33 -0.75 4.62 4.35 3khtA1 PHE 76 HB2 -0.01 -0.11 0.06 -0.04 3.15 3.05 3khtA1 PHE 76 HB3 -0.01 0.12 0.03 -0.04 3.06 3.16 3khtA1 PHE 76 HD2 -0.01 0.04 0.01 -0.04 7.28 7.28 3khtA1 PHE 76 HE2 -0.01 0.06 -0.23 -0.04 7.38 7.17 3khtA1 PHE 76 HZ -0.01 -0.05 -0.09 -0.04 7.32 7.13 3khtA1 GLU 77 H 0.11 -0.08 -0.26 -0.55 8.60 7.83 3khtA1 GLU 77 HA 0.05 0.06 0.48 -0.75 4.29 4.13 3khtA1 GLU 77 HB2 0.03 0.15 0.09 -0.04 2.09 2.32 3khtA1 GLU 77 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 3khtA1 GLU 77 HG2 0.04 -0.03 0.00 -0.04 2.34 2.31 3khtA1 GLU 77 HG3 0.06 0.03 -0.01 -0.04 2.34 2.39 3khtA1 VAL 78 H -0.01 0.54 -0.09 -0.55 8.24 8.13 3khtA1 VAL 78 HA -0.01 -0.03 0.33 -0.75 4.13 3.66 3khtA1 VAL 78 HB -0.07 0.13 0.07 -0.04 2.12 2.22 3khtA1 VAL 78 HG13 -0.06 -0.02 -0.01 -0.04 0.97 0.83 3khtA1 VAL 78 HG23 -0.03 -0.01 0.04 -0.04 0.95 0.91 3khtA1 SER 80 HA 0.02 0.01 0.36 -0.75 4.49 4.13 3khtA1 SER 80 HB2 0.02 -0.03 0.04 -0.04 3.95 3.94 3khtA1 SER 80 HB3 0.02 -0.08 0.04 -0.04 3.93 3.87 3khtA1 ALA 81 H 0.01 0.59 -0.74 -0.55 8.40 7.71 3khtA1 ALA 81 HA -0.00 -0.04 0.29 -0.75 4.34 3.83 3khtA1 ALA 81 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 3khtA1 VAL 82 H -0.02 0.58 0.26 -0.55 8.24 8.52 3khtA1 VAL 82 HA -0.03 -0.04 0.35 -0.75 4.13 3.66 3khtA1 VAL 82 HB -0.04 0.03 -0.04 -0.04 2.12 2.02 3khtA1 VAL 82 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.79 3khtA1 VAL 82 HG23 -0.04 0.03 0.01 -0.04 0.95 0.91 3khtA1 ARG 83 H -0.01 0.10 -0.36 -0.55 8.46 7.64 3khtA1 ARG 83 HA -0.03 0.28 0.40 -0.75 4.34 4.23 3khtA1 ARG 83 HB2 0.00 0.04 0.11 -0.04 1.90 2.02 3khtA1 ARG 83 HB3 0.01 -0.10 0.13 -0.04 1.80 1.80 3khtA1 ARG 83 HG2 -0.01 -0.11 -0.09 -0.04 1.67 1.42 3khtA1 ARG 83 HG3 0.01 0.03 0.08 -0.04 1.67 1.75 3khtA1 ARG 83 HD2 0.04 -0.13 0.07 -0.04 3.22 3.16 3khtA1 ARG 83 HD3 0.02 0.36 0.09 -0.04 3.22 3.65 3khtA1 LYS 84 H -0.02 0.24 -0.60 -0.55 8.42 7.49 3khtA1 LYS 84 HA -0.02 -0.02 0.53 -0.75 4.32 4.05 3khtA1 LYS 84 HB2 -0.02 0.21 0.10 -0.04 1.87 2.13 3khtA1 LYS 84 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.74 3khtA1 LYS 84 HG2 -0.01 -0.09 0.04 -0.04 1.46 1.36 3khtA1 LYS 84 HG3 -0.01 0.22 -0.00 -0.04 1.46 1.63 3khtA1 LYS 84 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 3khtA1 LYS 84 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.59 3khtA1 LYS 84 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.83 3khtA1 LYS 84 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 3khtA1 PRO 85 HA -0.08 0.03 0.45 -0.51 4.44 4.34 3khtA1 PRO 85 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.23 3khtA1 PRO 85 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.04 3khtA1 PRO 85 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.05 3khtA1 PRO 85 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 3khtA1 PRO 85 HD2 -0.02 0.04 0.22 -0.04 3.68 3.89 3khtA1 PRO 85 HD3 -0.02 0.19 0.23 -0.04 3.65 4.01 3khtA1 GLY 86 H -0.06 0.09 0.18 -0.55 8.43 8.09 3khtA1 GLY 86 HA2 -0.04 -0.04 0.40 -0.51 4.01 3.82 3khtA1 GLY 86 HA3 -0.05 0.30 0.58 -0.51 4.01 4.34 3khtA1 ALA 87 H -0.04 0.19 0.14 -0.55 8.40 8.15 3khtA1 ALA 87 HA -0.03 0.04 0.34 -0.75 4.34 3.93 3khtA1 ALA 87 HB3 -0.04 0.02 0.09 -0.04 1.41 1.45 3khtA1 ASN 88 H -0.03 0.16 -0.08 -0.55 8.53 8.04 3khtA1 ASN 88 HA -0.01 0.13 0.71 -0.75 4.76 4.83 3khtA1 ASN 88 HB2 -0.00 0.09 0.11 -0.04 2.88 3.04 3khtA1 ASN 88 HB3 0.01 -0.00 0.20 -0.04 2.79 2.95 3khtA1 ASN 88 HD21 0.06 0.47 0.32 -0.04 7.03 7.84 3khtA1 ASN 88 HD22 0.02 0.07 0.16 -0.04 7.74 7.95 3khtA1 GLN 89 H -0.11 0.32 -0.60 -0.55 8.47 7.52 3khtA1 GLN 89 HA -0.12 0.50 0.24 -0.75 4.36 4.23 3khtA1 GLN 89 HB2 -0.20 -0.00 0.03 -0.04 2.15 1.93 3khtA1 GLN 89 HB3 -0.52 -0.14 0.00 -0.04 2.02 1.32 3khtA1 GLN 89 HG2 -0.54 -0.06 -0.26 -0.04 2.40 1.50 3khtA1 GLN 89 HG3 -0.17 0.31 -0.44 -0.04 2.39 2.06 3khtA1 GLN 89 HE21 -0.01 -0.14 -0.01 -0.04 6.97 6.77 3khtA1 GLN 89 HE22 -0.03 0.21 -0.03 -0.04 7.69 7.79 3khtA1 HIS 90 H -0.09 0.05 -0.35 -0.55 8.41 7.47 3khtA1 HIS 90 HA -0.01 0.27 0.83 -0.75 4.63 4.97 3khtA1 HIS 90 HB2 0.02 -0.03 0.01 -0.04 3.26 3.22 3khtA1 HIS 90 HB3 0.02 -0.03 0.12 -0.04 3.20 3.27 3khtA1 HIS 90 HD2 0.01 0.15 -0.12 -0.04 6.97 6.96 3khtA1 HIS 90 HE1 0.01 -0.07 -0.03 -0.04 7.75 7.62 3khtA1 THR 91 H 0.00 0.37 -0.33 -0.55 8.28 7.77 3khtA1 THR 91 HA 0.01 0.09 0.51 -0.75 4.39 4.25 3khtA1 THR 91 HB -0.02 0.09 0.09 -0.04 4.32 4.44 3khtA1 THR 91 HG23 -0.01 0.02 -0.27 -0.04 1.22 0.92 3khtA1 PRO 92 HA -0.31 0.03 0.56 -0.51 4.44 4.20 3khtA1 PRO 92 HB2 -0.78 -0.09 0.09 -0.04 2.28 1.45 3khtA1 PRO 92 HB3 -1.61 -0.05 0.08 -0.04 2.02 0.40 3khtA1 PRO 92 HG2 0.10 0.12 0.18 -0.04 2.03 2.38 3khtA1 PRO 92 HG3 0.06 0.02 0.15 -0.04 2.03 2.21 3khtA1 PRO 92 HD2 -0.05 0.21 0.18 -0.04 3.68 3.98 3khtA1 PRO 92 HD3 0.03 0.21 0.31 -0.04 3.65 4.16 3khtA1 ILE 93 H -0.31 0.13 0.25 -0.55 8.25 7.77 3khtA1 ILE 93 HA -0.26 0.33 1.10 -0.75 4.18 4.59 3khtA1 ILE 93 HB -0.13 -0.02 0.17 -0.04 1.89 1.87 3khtA1 ILE 93 HG12 -0.13 -0.08 -0.09 -0.04 1.49 1.14 3khtA1 ILE 93 HG13 -0.13 0.26 -0.33 -0.04 1.21 0.97 3khtA1 ILE 93 HG23 -0.13 -0.03 -0.23 -0.04 0.93 0.49 3khtA1 ILE 93 HD13 -0.07 0.03 -0.16 -0.04 0.88 0.64 3khtA1 VAL 94 H -0.30 0.66 0.30 -0.55 8.24 8.36 3khtA1 VAL 94 HA -0.17 0.27 1.09 -0.75 4.13 4.57 3khtA1 VAL 94 HB -0.23 -0.03 0.05 -0.04 2.12 1.87 3khtA1 VAL 94 HG13 -0.01 -0.04 -0.29 -0.04 0.97 0.60 3khtA1 VAL 94 HG23 -0.51 0.01 -0.17 -0.04 0.95 0.23 3khtA1 ILE 95 H -0.07 0.75 0.42 -0.55 8.25 8.81 3khtA1 ILE 95 HA -0.08 0.24 0.98 -0.75 4.18 4.56 3khtA1 ILE 95 HB -0.04 -0.10 0.34 -0.04 1.89 2.05 3khtA1 ILE 95 HG12 -0.07 0.15 0.10 -0.04 1.49 1.62 3khtA1 ILE 95 HG13 -0.08 -0.03 0.05 -0.04 1.21 1.10 3khtA1 ILE 95 HG23 -0.07 -0.03 -0.01 -0.04 0.93 0.78 3khtA1 ILE 95 HD13 -0.13 0.01 -0.14 -0.04 0.88 0.58 3khtA1 LEU 96 H -0.03 0.52 0.11 -0.55 8.37 8.42 3khtA1 LEU 96 HA 0.01 0.34 0.90 -0.75 4.35 4.85 3khtA1 LEU 96 HB2 0.04 0.09 -0.18 -0.04 1.64 1.55 3khtA1 LEU 96 HB3 0.04 -0.03 0.02 -0.04 1.64 1.64 3khtA1 LEU 96 HG 0.09 -0.14 -0.25 -0.04 1.64 1.30 3khtA1 LEU 96 HD13 0.13 0.04 -0.22 -0.04 0.93 0.84 3khtA1 LEU 96 HD23 0.24 0.01 -0.12 -0.04 0.89 0.98 3khtA1 THR 97 H -0.03 0.65 0.25 -0.55 8.28 8.60 3khtA1 THR 97 HA -0.05 0.08 0.93 -0.75 4.39 4.60 3khtA1 THR 97 HB -0.04 -0.08 -0.16 -0.04 4.32 4.00 3khtA1 THR 97 HG23 -0.03 0.05 -0.17 -0.04 1.22 1.03 3khtA1 ASP 98 H -0.08 0.16 0.19 -0.55 8.40 8.12 3khtA1 ASP 98 HA -0.11 -0.14 0.75 -0.75 4.63 4.38 3khtA1 ASP 98 HB2 -0.08 0.04 0.18 -0.04 2.71 2.81 3khtA1 ASP 98 HB3 -0.06 0.14 -0.05 -0.04 2.70 2.68 3khtA1 ASN 99 H -0.05 0.02 0.22 -0.55 8.53 8.17 3khtA1 ASN 99 HA -0.02 0.05 0.32 -0.75 4.76 4.35 3khtA1 ASN 99 HB2 -0.02 0.02 -0.44 -0.04 2.88 2.40 3khtA1 ASN 99 HB3 -0.01 0.04 0.19 -0.04 2.79 2.97 3khtA1 ASN 99 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.00 3khtA1 ASN 99 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.62 3khtA1 VAL 100 H -0.02 0.04 -0.21 -0.55 8.24 7.49 3khtA1 VAL 100 HA -0.00 0.00 0.32 -0.75 4.13 3.69 3khtA1 VAL 100 HB -0.00 0.02 -0.03 -0.04 2.12 2.06 3khtA1 VAL 100 HG13 -0.02 -0.05 -0.13 -0.04 0.97 0.73 3khtA1 VAL 100 HG23 0.00 0.02 -0.24 -0.04 0.95 0.69 3khtA1 SER 101 H 0.01 0.06 0.23 -0.55 8.46 8.21 3khtA1 SER 101 HA 0.00 0.22 0.77 -0.75 4.49 4.73 3khtA1 SER 101 HB2 0.01 -0.05 0.18 -0.04 3.95 4.05 3khtA1 SER 101 HB3 0.01 0.18 0.16 -0.04 3.93 4.23 3khtA1 ASP 102 H 0.01 0.22 0.16 -0.55 8.40 8.24 3khtA1 ASP 102 HA 0.01 0.15 0.37 -0.75 4.63 4.40 3khtA1 ASP 102 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 3khtA1 ASP 102 HB3 0.01 0.09 0.02 -0.04 2.70 2.77 3khtA1 ASP 103 H 0.01 0.04 -0.12 -0.55 8.40 7.78 3khtA1 ASP 103 HA 0.01 0.16 0.35 -0.75 4.63 4.40 3khtA1 ASP 103 HB2 0.01 -0.08 0.09 -0.04 2.71 2.69 3khtA1 ASP 103 HB3 0.01 0.09 -0.02 -0.04 2.70 2.74 3khtA1 ARG 104 H 0.03 -0.03 -0.26 -0.55 8.46 7.65 3khtA1 ARG 104 HA 0.08 0.12 0.30 -0.75 4.34 4.09 3khtA1 ARG 104 HB2 0.04 -0.02 0.07 -0.04 1.90 1.95 3khtA1 ARG 104 HB3 0.03 -0.03 0.07 -0.04 1.80 1.82 3khtA1 ARG 104 HG2 0.03 -0.03 -0.08 -0.04 1.67 1.55 3khtA1 ARG 104 HG3 0.07 0.03 -0.12 -0.04 1.67 1.62 3khtA1 ARG 104 HD2 0.18 0.03 -0.01 -0.04 3.22 3.38 3khtA1 ARG 104 HD3 0.08 -0.01 -0.02 -0.04 3.22 3.22 3khtA1 ALA 105 H 0.03 0.46 -0.15 -0.55 8.40 8.18 3khtA1 ALA 105 HA 0.02 -0.02 0.46 -0.75 4.34 4.05 3khtA1 ALA 105 HB3 0.02 0.02 0.02 -0.04 1.41 1.43 3khtA1 LYS 106 H 0.03 0.52 -0.15 -0.55 8.42 8.27 3khtA1 LYS 106 HA 0.03 0.06 0.46 -0.75 4.32 4.12 3khtA1 LYS 106 HB2 0.02 0.06 0.17 -0.04 1.87 2.08 3khtA1 LYS 106 HB3 0.02 0.04 0.18 -0.04 1.79 1.99 3khtA1 LYS 106 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 3khtA1 LYS 106 HG3 0.01 0.03 0.06 -0.04 1.46 1.53 3khtA1 LYS 106 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 3khtA1 LYS 106 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 3khtA1 LYS 106 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3khtA1 LYS 106 HE3 0.01 0.05 -0.00 -0.04 2.99 3.00 3khtA1 GLN 107 H 0.05 0.50 -0.06 -0.55 8.47 8.42 3khtA1 GLN 107 HA 0.03 0.02 0.40 -0.75 4.36 4.06 3khtA1 GLN 107 HB2 0.18 0.04 0.13 -0.04 2.15 2.47 3khtA1 GLN 107 HB3 0.05 -0.05 -0.04 -0.04 2.02 1.93 3khtA1 GLN 107 HG2 -0.04 -0.00 0.02 -0.04 2.40 2.33 3khtA1 GLN 107 HG3 0.02 0.11 -0.01 -0.04 2.39 2.47 3khtA1 GLN 107 HE21 -0.14 -0.04 -0.03 -0.04 6.97 6.73 3khtA1 GLN 107 HE22 -0.15 0.04 -0.02 -0.04 7.69 7.52 3khtA1 CYS 108 H 0.13 0.55 -0.15 -0.55 8.50 8.48 3khtA1 CYS 108 HA 0.21 -0.00 0.36 -0.75 4.58 4.39 3khtA1 CYS 108 HB2 0.02 0.11 0.15 -0.04 2.97 3.20 3khtA1 CYS 108 HB3 -0.02 -0.06 0.09 -0.04 2.97 2.93 3khtA1 ALA 110 HA 0.03 -0.08 0.34 -0.75 4.34 3.87 3khtA1 ALA 110 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 3khtA1 ALA 111 H 0.12 0.40 -1.05 -0.55 8.40 7.33 3khtA1 ALA 111 HA 0.08 0.05 0.48 -0.75 4.34 4.19 3khtA1 ALA 111 HB3 0.28 -0.02 0.11 -0.04 1.41 1.74 3khtA1 GLY 112 H 0.04 0.18 0.08 -0.55 8.43 8.18 3khtA1 GLY 112 HA2 0.02 -0.01 0.20 -0.51 4.01 3.72 3khtA1 GLY 112 HA3 0.02 0.24 0.90 -0.51 4.01 4.66 3khtA1 ALA 113 H 0.01 0.45 0.06 -0.55 8.40 8.37 3khtA1 ALA 113 HA -0.07 0.02 0.47 -0.75 4.34 4.01 3khtA1 ALA 113 HB3 -0.04 -0.04 0.01 -0.04 1.41 1.30 3khtA1 SER 114 H -0.14 0.34 0.42 -0.55 8.46 8.53 3khtA1 SER 114 HA 0.01 0.15 0.74 -0.75 4.49 4.64 3khtA1 SER 114 HB2 -0.42 -0.00 0.05 -0.04 3.95 3.54 3khtA1 SER 114 HB3 -0.08 -0.02 0.07 -0.04 3.93 3.86 3khtA1 SER 115 H -0.06 0.39 0.15 -0.55 8.46 8.39 3khtA1 SER 115 HA 0.07 0.11 0.70 -0.75 4.49 4.62 3khtA1 SER 115 HB2 0.37 0.14 -0.26 -0.04 3.95 4.16 3khtA1 SER 115 HB3 0.13 -0.06 -0.09 -0.04 3.93 3.87 3khtA1 VAL 116 H 0.03 0.25 0.15 -0.55 8.24 8.12 3khtA1 VAL 116 HA -0.01 0.14 0.97 -0.75 4.13 4.48 3khtA1 VAL 116 HB 0.01 0.01 0.11 -0.04 2.12 2.21 3khtA1 VAL 116 HG13 -0.00 -0.05 -0.15 -0.04 0.97 0.73 3khtA1 VAL 116 HG23 0.00 0.03 -0.03 -0.04 0.95 0.92 3khtA1 VAL 117 H 0.00 0.87 0.27 -0.55 8.24 8.83 3khtA1 VAL 117 HA 0.02 0.12 0.86 -0.75 4.13 4.37 3khtA1 VAL 117 HB 0.05 -0.01 0.05 -0.04 2.12 2.17 3khtA1 VAL 117 HG13 0.07 0.02 -0.19 -0.04 0.97 0.83 3khtA1 VAL 117 HG23 0.07 0.01 -0.26 -0.04 0.95 0.73 3khtA1 ASP 118 H 0.01 0.20 0.09 -0.55 8.40 8.16 3khtA1 ASP 118 HA -0.03 0.25 0.82 -0.75 4.63 4.92 3khtA1 ASP 118 HB2 -0.00 0.11 0.16 -0.04 2.71 2.93 3khtA1 ASP 118 HB3 -0.00 0.06 0.11 -0.04 2.70 2.82 3khtA1 LYS 119 H -0.10 0.32 -0.13 -0.55 8.42 7.95 3khtA1 LYS 119 HA -0.12 0.18 0.32 -0.75 4.32 3.95 3khtA1 LYS 119 HB2 -0.28 -0.15 -0.14 -0.04 1.87 1.26 3khtA1 LYS 119 HB3 -0.85 -0.05 -0.16 -0.04 1.79 0.69 3khtA1 LYS 119 HG2 -0.49 0.11 -0.10 -0.04 1.46 0.93 3khtA1 LYS 119 HG3 -0.13 0.03 -0.33 -0.04 1.46 0.99 3khtA1 LYS 119 HD2 -0.16 -0.24 -0.01 -0.04 1.69 1.24 3khtA1 LYS 119 HD3 -0.42 -0.03 -0.04 -0.04 1.68 1.15 3khtA1 LYS 119 HE2 0.16 0.03 -0.06 -0.04 2.99 3.08 3khtA1 LYS 119 HE3 0.04 0.24 -0.11 -0.04 2.99 3.12 3khtA1 SER 120 H -0.11 -0.04 -0.27 -0.55 8.46 7.50 3khtA1 SER 120 HA -0.06 -0.05 0.29 -0.75 4.49 3.92 3khtA1 SER 120 HB2 0.03 0.24 -0.17 -0.04 3.95 4.00 3khtA1 SER 120 HB3 0.03 -0.05 0.26 -0.04 3.93 4.13 3khtA1 SER 121 H -0.20 0.05 -0.08 -0.55 8.46 7.68 3khtA1 SER 121 HA -0.08 0.24 -0.02 -0.75 4.49 3.87 3khtA1 SER 121 HB2 -0.04 0.06 0.02 -0.04 3.95 3.94 3khtA1 SER 121 HB3 -0.82 0.01 -0.06 -0.04 3.93 3.01 3khtA1 ASN 122 H -0.03 -0.01 -0.33 -0.55 8.53 7.61 3khtA1 ASN 122 HA 0.03 0.15 0.62 -0.75 4.76 4.80 3khtA1 ASN 122 HB2 0.01 0.07 0.13 -0.04 2.88 3.05 3khtA1 ASN 122 HB3 -0.00 -0.02 0.06 -0.04 2.79 2.79 3khtA1 ASN 122 HD21 0.00 0.02 -0.04 -0.04 7.03 6.97 3khtA1 ASN 122 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 3khtA1 ASN 123 H 0.06 0.40 -0.55 -0.55 8.53 7.90 3khtA1 ASN 123 HA 0.06 0.15 0.75 -0.75 4.76 4.96 3khtA1 ASN 123 HB2 0.04 0.08 -0.12 -0.04 2.88 2.84 3khtA1 ASN 123 HB3 0.06 0.06 0.16 -0.04 2.79 3.02 3khtA1 ASN 123 HD21 0.04 0.05 0.01 -0.04 7.03 7.09 3khtA1 ASN 123 HD22 0.03 0.05 0.01 -0.04 7.74 7.79 3khtA1 VAL 124 H 0.08 0.26 0.01 -0.55 8.24 8.04 3khtA1 VAL 124 HA 0.24 0.06 0.21 -0.75 4.13 3.88 3khtA1 VAL 124 HB 0.10 0.06 0.07 -0.04 2.12 2.31 3khtA1 VAL 124 HG13 0.03 0.02 -0.04 -0.04 0.97 0.94 3khtA1 VAL 124 HG23 0.08 0.01 0.01 -0.04 0.95 1.00 3khtA1 THR 125 H 0.07 0.04 -0.35 -0.55 8.28 7.48 3khtA1 THR 125 HA 0.02 0.13 0.46 -0.75 4.39 4.25 3khtA1 THR 125 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 3khtA1 THR 125 HG23 0.01 0.03 -0.09 -0.04 1.22 1.12 3khtA1 ASP 126 H 0.10 0.09 -0.08 -0.55 8.40 7.96 3khtA1 ASP 126 HA 0.12 0.07 0.48 -0.75 4.63 4.55 3khtA1 ASP 126 HB2 0.10 0.13 0.23 -0.04 2.71 3.13 3khtA1 ASP 126 HB3 0.10 0.04 -0.04 -0.04 2.70 2.76 3khtA1 PHE 127 H 0.27 0.55 0.02 -0.55 8.34 8.63 3khtA1 PHE 127 HA 0.07 0.18 0.52 -0.75 4.62 4.63 3khtA1 PHE 127 HB2 0.06 0.12 -0.15 -0.04 3.15 3.14 3khtA1 PHE 127 HB3 0.09 -0.05 0.04 -0.04 3.06 3.09 3khtA1 PHE 127 HD2 0.06 0.04 0.02 -0.04 7.28 7.35 3khtA1 PHE 127 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.30 3khtA1 PHE 127 HZ 0.05 -0.04 -0.04 -0.04 7.32 7.24 3khtA1 TYR 128 H 0.26 0.61 -0.21 -0.55 8.29 8.39 3khtA1 TYR 128 HA -0.12 -0.04 0.29 -0.75 4.56 3.94 3khtA1 TYR 128 HB2 -0.05 0.06 0.16 -0.04 3.06 3.19 3khtA1 TYR 128 HB3 0.01 0.13 0.17 -0.04 2.98 3.26 3khtA1 TYR 128 HD2 -0.04 -0.00 -0.20 -0.04 7.15 6.87 3khtA1 TYR 128 HE2 -0.10 0.02 -0.07 -0.04 6.85 6.66 3khtA1 GLY 129 H 0.28 0.43 -0.14 -0.55 8.43 8.44 3khtA1 GLY 129 HA2 0.31 0.04 0.50 -0.51 4.01 4.35 3khtA1 GLY 129 HA3 0.22 0.05 0.32 -0.51 4.01 4.09 3khtA1 ARG 130 H 0.19 0.70 -0.09 -0.55 8.46 8.71 3khtA1 ARG 130 HA 0.12 0.00 0.55 -0.75 4.34 4.26 3khtA1 ARG 130 HB2 0.24 0.17 0.19 -0.04 1.90 2.45 3khtA1 ARG 130 HB3 0.17 -0.08 -0.03 -0.04 1.80 1.81 3khtA1 ARG 130 HG2 0.09 -0.06 0.01 -0.04 1.67 1.66 3khtA1 ARG 130 HG3 0.12 -0.01 0.02 -0.04 1.67 1.75 3khtA1 ARG 130 HD2 0.16 0.07 -0.13 -0.04 3.22 3.28 3khtA1 ARG 130 HD3 0.09 0.10 -0.04 -0.04 3.22 3.33 3khtA1 ILE 131 H 0.14 0.57 -0.10 -0.55 8.25 8.30 3khtA1 ILE 131 HA 0.22 -0.03 0.39 -0.75 4.18 4.02 3khtA1 ILE 131 HB -0.16 0.15 0.10 -0.04 1.89 1.94 3khtA1 ILE 131 HG12 0.11 -0.07 -0.04 -0.04 1.49 1.44 3khtA1 ILE 131 HG13 0.08 0.11 0.02 -0.04 1.21 1.38 3khtA1 ILE 131 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 3khtA1 ILE 131 HD13 -0.64 -0.03 -0.18 -0.04 0.88 -0.02 3khtA1 TYR 132 H 0.11 0.59 -0.13 -0.55 8.29 8.30 3khtA1 TYR 132 HA 0.02 0.02 0.37 -0.75 4.56 4.21 3khtA1 TYR 132 HB2 -0.12 -0.01 0.08 -0.04 3.06 2.97 3khtA1 TYR 132 HB3 0.02 0.07 0.17 -0.04 2.98 3.20 3khtA1 TYR 132 HD2 0.03 -0.02 -0.03 -0.04 7.15 7.10 3khtA1 TYR 132 HE2 0.03 0.04 -0.04 -0.04 6.85 6.84 3khtA1 ALA 133 H 0.10 0.58 -0.20 -0.55 8.40 8.33 3khtA1 ALA 133 HA -0.21 0.01 0.42 -0.75 4.34 3.80 3khtA1 ALA 133 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 3khtA1 ILE 134 H 0.13 0.62 -0.15 -0.55 8.25 8.29 3khtA1 ILE 134 HA 0.25 -0.01 0.31 -0.75 4.18 3.97 3khtA1 ILE 134 HB 0.16 0.08 0.11 -0.04 1.89 2.19 3khtA1 ILE 134 HG12 0.17 -0.04 -0.07 -0.04 1.49 1.51 3khtA1 ILE 134 HG13 0.13 0.08 0.01 -0.04 1.21 1.38 3khtA1 ILE 134 HG23 -0.08 -0.02 -0.23 -0.04 0.93 0.57 3khtA1 ILE 134 HD13 0.11 -0.04 -0.17 -0.04 0.88 0.74 3khtA1 PHE 135 H 0.34 0.52 -0.16 -0.55 8.34 8.50 3khtA1 PHE 135 HA 0.13 0.03 0.21 -0.75 4.62 4.23 3khtA1 PHE 135 HB2 0.04 0.09 0.04 -0.04 3.15 3.28 3khtA1 PHE 135 HB3 0.04 0.02 -0.14 -0.04 3.06 2.93 3khtA1 PHE 135 HD2 0.04 0.16 -0.07 -0.04 7.28 7.36 3khtA1 PHE 135 HE2 0.01 -0.04 -0.15 -0.04 7.38 7.15 3khtA1 PHE 135 HZ -0.05 -0.06 -0.18 -0.04 7.32 7.00 3khtA1 SER 136 H 0.02 0.52 -0.26 -0.55 8.46 8.20 3khtA1 SER 136 HA -0.02 0.04 0.35 -0.75 4.49 4.11 3khtA1 SER 136 HB2 -0.66 0.18 0.13 -0.04 3.95 3.57 3khtA1 SER 136 HB3 -0.28 -0.02 0.19 -0.04 3.93 3.78 3khtA1 TYR 137 H 0.01 0.77 -0.08 -0.55 8.29 8.44 3khtA1 TYR 137 HA -0.23 -0.01 0.43 -0.75 4.56 3.99 3khtA1 TYR 137 HB2 -0.27 -0.01 0.12 -0.04 3.06 2.85 3khtA1 TYR 137 HB3 -0.45 0.06 0.16 -0.04 2.98 2.71 3khtA1 TYR 137 HD2 -1.47 0.01 -0.06 -0.04 7.15 5.58 3khtA1 TYR 137 HE2 -1.03 0.01 -0.04 -0.04 6.85 5.75 3khtA1 TRP 138 H 0.12 0.56 -0.03 -0.55 7.97 8.07 3khtA1 TRP 138 HA -0.11 -0.01 0.27 -0.75 4.62 4.02 3khtA1 TRP 138 HB2 -0.09 0.08 0.07 -0.04 3.23 3.24 3khtA1 TRP 138 HB3 -0.05 0.08 0.05 -0.04 3.23 3.26 3khtA1 TRP 138 HD1 -0.01 0.12 0.08 -0.04 7.22 7.37 3khtA1 TRP 138 HE1 -0.01 -0.08 -0.08 -0.04 10.20 9.99 3khtA1 TRP 138 HE3 0.02 0.11 0.07 -0.04 7.59 7.75 3khtA1 TRP 138 HZ2 0.01 -0.01 -0.13 -0.04 7.44 7.27 3khtA1 TRP 138 HZ3 0.08 0.05 0.03 -0.04 7.13 7.26 3khtA1 TRP 138 HH2 0.09 0.05 -0.01 -0.04 7.19 7.27 3khtA1 LEU 139 H 0.06 0.39 -0.37 -0.55 8.37 7.90 3khtA1 LEU 139 HA 0.05 0.24 0.96 -0.75 4.35 4.85 3khtA1 LEU 139 HB2 0.10 0.15 0.00 -0.04 1.64 1.85 3khtA1 LEU 139 HB3 0.07 -0.07 0.01 -0.04 1.64 1.61 3khtA1 LEU 139 HG 0.11 -0.02 -0.08 -0.04 1.64 1.60 3khtA1 LEU 139 HD13 0.25 -0.04 -0.18 -0.04 0.93 0.91 3khtA1 LEU 139 HD23 0.07 0.01 -0.24 -0.04 0.89 0.68 3khtA1 THR 140 H -0.08 0.42 -0.02 -0.55 8.28 8.05 3khtA1 THR 140 HA -0.04 0.27 1.15 -0.75 4.39 5.01 3khtA1 THR 140 HB -0.02 -0.08 0.14 -0.04 4.32 4.32 3khtA1 THR 140 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.09 3khtA1 VAL 141 H -0.26 0.30 0.13 -0.55 8.24 7.85 3khtA1 VAL 141 HA -0.17 0.10 0.87 -0.75 4.13 4.18 3khtA1 VAL 141 HB -0.72 0.07 0.26 -0.04 2.12 1.69 3khtA1 VAL 141 HG13 -0.26 -0.03 -0.07 -0.04 0.97 0.57 3khtA1 VAL 141 HG23 -0.12 -0.01 -0.12 -0.04 0.95 0.65 3khtA1 ASN 142 H -0.65 0.52 0.18 -0.55 8.53 8.04 3khtA1 ASN 142 HA -0.26 -0.08 0.42 -0.75 4.76 4.09 3khtA1 ASN 142 HB2 -0.67 -0.11 0.07 -0.04 2.88 2.13 3khtA1 ASN 142 HB3 -0.03 0.23 0.12 -0.04 2.79 3.07 3khtA1 ASN 142 HD21 0.26 -0.03 0.04 -0.04 7.03 7.26 3khtA1 ASN 142 HD22 0.24 0.12 -0.07 -0.04 7.74 7.99 3khtA1 HIS 143 H 0.07 -0.01 0.17 -0.55 8.41 8.10 3khtA1 HIS 143 HA -0.04 0.08 0.35 -0.75 4.63 4.27 3khtA1 HIS 143 HB2 -0.03 -0.01 0.12 -0.04 3.26 3.30 3khtA1 HIS 143 HB3 -0.00 -0.04 0.12 -0.04 3.20 3.24 3khtA1 HIS 143 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.90 3khtA1 HIS 143 HE1 0.01 -0.04 -0.21 -0.04 7.75 7.46 3khtA1 CYS 144 H -0.42 0.17 0.17 -0.55 8.50 7.87 3khtA1 CYS 144 HA -0.07 0.21 1.02 -0.75 4.58 4.99 3khtA1 CYS 144 HB2 -0.12 -0.02 0.13 -0.04 2.97 2.91 3khtA1 CYS 144 HB3 -0.06 -0.09 0.02 -0.04 2.97 2.79 3khtA1 GLN 145 H -0.02 0.20 0.02 -0.55 8.47 8.13 3khtA1 GLN 145 HA 0.01 0.09 0.27 -0.75 4.36 3.97 3khtA1 GLN 145 HB2 0.04 -0.01 0.06 -0.04 2.15 2.19 3khtA1 GLN 145 HB3 0.06 0.04 0.07 -0.04 2.02 2.14 3khtA1 GLN 145 HG2 0.01 0.04 0.03 -0.04 2.40 2.43 3khtA1 GLN 145 HG3 -0.01 0.01 0.01 -0.04 2.39 2.37 3khtA1 GLN 145 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 3khtA1 GLN 145 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.65