============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 4 0.840 -14.925 28.115 -9.962 -99.200 -91.000 TYR 11 0.840 -13.232 36.516 4.671 -99.200 -91.000 PHE 30 1.000 -5.014 29.959 -7.270 -99.200 -91.000 TRP 36 1.040 -12.592 45.159 -7.616 -99.200 -91.000 TRP6 36 1.020 -12.834 46.554 -5.697 -99.200 -91.000 HIS 40 0.900 -19.467 39.374 -5.308 -99.200 -91.000 PHE 45 1.000 -18.773 32.439 -6.984 -99.200 -91.000 TYR 50 0.840 -28.094 30.036 -0.069 -99.200 -91.000 TYR 74 0.840 -10.209 18.114 -0.578 -99.200 -91.000 HIS 96 0.900 -11.187 23.367 12.980 -99.200 -91.000 TYR 113 0.840 -14.496 50.296 8.553 -99.200 -91.000 PHE 114 1.000 -14.112 46.824 0.888 -99.200 -91.000 HIS 115 0.900 -17.926 43.717 1.237 -99.200 -91.000 HIS 116 0.900 -23.335 45.814 5.447 -99.200 -91.000 TYR 128 0.840 -29.237 46.940 4.562 -99.200 -91.000 TRP 133 1.040 -23.721 44.824 11.850 -99.200 -91.000 TRP6 133 1.020 -24.750 44.167 13.878 -99.200 -91.000 HIS 143 0.900 -12.985 47.025 21.863 -99.200 -91.000 HIS 146 0.900 -6.043 47.418 21.809 -99.200 -91.000 TYR 147 0.840 -8.245 36.985 22.059 -99.200 -91.000 PHE 148 1.000 -6.891 36.922 17.375 -99.200 -91.000 TYR 157 0.840 4.723 30.040 15.025 -99.200 -91.000 PHE 163 1.000 1.787 29.562 9.353 -99.200 -91.000 PHE 176 1.000 -11.475 42.961 3.920 -99.200 -91.000 TRP 194 1.040 1.819 36.099 14.650 -99.200 -91.000 TRP6 194 1.020 0.148 37.028 13.249 -99.200 -91.000 TYR 195 0.840 0.780 41.493 9.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ibhA1 MET 19 HA -0.05 -0.06 0.31 -0.75 4.52 3.96 3ibhA1 MET 19 HB2 -0.06 0.11 -0.00 -0.04 2.15 2.16 3ibhA1 MET 19 HB3 -0.07 -0.04 -0.14 -0.04 2.03 1.75 3ibhA1 MET 19 HG2 0.01 -0.12 0.03 -0.04 2.63 2.51 3ibhA1 MET 19 HG3 0.02 0.02 0.06 -0.04 2.56 2.62 3ibhA1 MET 19 HE3 0.02 0.01 -0.14 -0.04 2.10 1.95 3ibhA1 ILE 20 H -0.12 0.71 0.32 -0.55 8.25 8.62 3ibhA1 ILE 20 HA -0.25 0.32 1.08 -0.75 4.18 4.58 3ibhA1 ILE 20 HB -0.22 -0.02 0.17 -0.04 1.89 1.78 3ibhA1 ILE 20 HG12 -0.16 0.01 -0.01 -0.04 1.49 1.28 3ibhA1 ILE 20 HG13 -0.12 0.03 -0.25 -0.04 1.21 0.83 3ibhA1 ILE 20 HG23 -0.75 -0.01 -0.17 -0.04 0.93 -0.04 3ibhA1 ILE 20 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 3ibhA1 ILE 21 H -0.38 0.53 0.17 -0.55 8.25 8.02 3ibhA1 ILE 21 HA -0.10 0.29 0.89 -0.75 4.18 4.50 3ibhA1 ILE 21 HB -0.54 0.01 -0.01 -0.04 1.89 1.31 3ibhA1 ILE 21 HG12 -0.20 0.04 -0.33 -0.04 1.49 0.96 3ibhA1 ILE 21 HG13 -0.17 -0.01 -0.18 -0.04 1.21 0.81 3ibhA1 ILE 21 HG23 0.20 -0.04 -0.33 -0.04 0.93 0.72 3ibhA1 ILE 21 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 3ibhA1 TYR 22 H 0.15 0.66 0.27 -0.55 8.29 8.82 3ibhA1 TYR 22 HA 0.11 0.29 0.94 -0.75 4.56 5.15 3ibhA1 TYR 22 HB2 0.31 -0.07 0.18 -0.04 3.06 3.43 3ibhA1 TYR 22 HB3 0.26 -0.01 -0.00 -0.04 2.98 3.19 3ibhA1 TYR 22 HD2 0.11 0.04 -0.09 -0.04 7.15 7.16 3ibhA1 TYR 22 HE2 0.04 0.01 -0.10 -0.04 6.85 6.76 3ibhA1 ASP 23 H 0.16 0.67 0.30 -0.55 8.40 8.98 3ibhA1 ASP 23 HA 0.05 -0.00 0.44 -0.75 4.63 4.37 3ibhA1 ASP 23 HB2 0.09 -0.08 0.13 -0.04 2.71 2.81 3ibhA1 ASP 23 HB3 0.16 0.05 -0.31 -0.04 2.70 2.56 3ibhA1 THR 24 H -0.01 0.21 0.18 -0.55 8.28 8.11 3ibhA1 THR 24 HA -0.01 0.21 0.75 -0.75 4.39 4.59 3ibhA1 THR 24 HB -0.11 0.08 0.14 -0.04 4.32 4.39 3ibhA1 THR 24 HG23 -0.13 -0.04 0.05 -0.04 1.22 1.06 3ibhA1 PRO 25 HA -0.11 0.09 0.22 -0.51 4.44 4.13 3ibhA1 PRO 25 HB2 -0.05 0.07 -0.01 -0.04 2.28 2.25 3ibhA1 PRO 25 HB3 -0.12 0.09 0.05 -0.04 2.02 2.00 3ibhA1 PRO 25 HG2 -0.02 0.07 0.05 -0.04 2.03 2.09 3ibhA1 PRO 25 HG3 -0.05 0.06 0.01 -0.04 2.03 2.00 3ibhA1 PRO 25 HD2 0.02 0.08 0.17 -0.04 3.68 3.91 3ibhA1 PRO 25 HD3 0.01 0.14 0.18 -0.04 3.65 3.93 3ibhA1 ALA 26 H -0.02 0.02 -0.26 -0.55 8.40 7.60 3ibhA1 ALA 26 HA -0.05 0.28 0.66 -0.75 4.34 4.47 3ibhA1 ALA 26 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 3ibhA1 GLY 27 H -0.06 0.31 -0.32 -0.55 8.43 7.82 3ibhA1 GLY 27 HA2 -0.21 0.15 0.55 -0.51 4.01 3.99 3ibhA1 GLY 27 HA3 -0.10 -0.06 0.32 -0.51 4.01 3.67 3ibhA1 PRO 28 HA -0.12 0.12 0.52 -0.51 4.44 4.45 3ibhA1 PRO 28 HB2 -0.24 -0.05 0.08 -0.04 2.28 2.03 3ibhA1 PRO 28 HB3 -0.14 0.19 0.12 -0.04 2.02 2.15 3ibhA1 PRO 28 HG2 -1.45 0.04 0.08 -0.04 2.03 0.66 3ibhA1 PRO 28 HG3 -0.39 0.11 -0.04 -0.04 2.03 1.68 3ibhA1 PRO 28 HD2 -0.68 0.03 0.25 -0.04 3.68 3.23 3ibhA1 PRO 28 HD3 -0.46 0.32 0.29 -0.04 3.65 3.75 3ibhA1 TYR 29 H 0.17 0.15 -0.04 -0.55 8.29 8.01 3ibhA1 TYR 29 HA 0.05 0.04 0.61 -0.75 4.56 4.52 3ibhA1 TYR 29 HB2 0.04 0.11 0.20 -0.04 3.06 3.36 3ibhA1 TYR 29 HB3 0.06 -0.03 0.13 -0.04 2.98 3.10 3ibhA1 TYR 29 HD2 0.12 -0.05 0.07 -0.04 7.15 7.25 3ibhA1 TYR 29 HE2 0.21 -0.00 -0.00 -0.04 6.85 7.01 3ibhA1 PRO 30 HA 0.11 -0.03 0.41 -0.51 4.44 4.42 3ibhA1 PRO 30 HB2 0.00 0.30 0.05 -0.04 2.28 2.59 3ibhA1 PRO 30 HB3 0.05 -0.02 0.03 -0.04 2.02 2.04 3ibhA1 PRO 30 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.09 3ibhA1 PRO 30 HG3 0.05 -0.07 -0.05 -0.04 2.03 1.91 3ibhA1 PRO 30 HD2 0.06 -0.11 -0.12 -0.04 3.68 3.47 3ibhA1 PRO 30 HD3 0.14 0.32 -0.03 -0.04 3.65 4.03 3ibhA1 ALA 31 H 0.01 0.51 -0.40 -0.55 8.40 7.96 3ibhA1 ALA 31 HA 0.01 0.01 0.37 -0.75 4.34 3.98 3ibhA1 ALA 31 HB3 -0.01 0.08 0.06 -0.04 1.41 1.49 3ibhA1 ARG 32 H 0.05 0.54 -0.25 -0.55 8.46 8.25 3ibhA1 ARG 32 HA 0.05 0.03 0.38 -0.75 4.34 4.04 3ibhA1 ARG 32 HB2 0.10 0.14 0.16 -0.04 1.90 2.25 3ibhA1 ARG 32 HB3 0.06 -0.10 -0.04 -0.04 1.80 1.68 3ibhA1 ARG 32 HG2 0.01 0.00 -0.11 -0.04 1.67 1.52 3ibhA1 ARG 32 HG3 -0.02 0.21 0.14 -0.04 1.67 1.96 3ibhA1 ARG 32 HD2 -0.10 0.01 0.02 -0.04 3.22 3.11 3ibhA1 ARG 32 HD3 0.10 -0.02 0.08 -0.04 3.22 3.34 3ibhA1 VAL 33 H 0.10 0.33 -0.15 -0.55 8.24 7.97 3ibhA1 VAL 33 HA 0.10 0.03 0.52 -0.75 4.13 4.02 3ibhA1 VAL 33 HB 0.13 0.11 0.09 -0.04 2.12 2.40 3ibhA1 VAL 33 HG13 0.12 0.01 -0.20 -0.04 0.97 0.85 3ibhA1 VAL 33 HG23 0.11 -0.02 -0.08 -0.04 0.95 0.92 3ibhA1 ARG 34 H 0.11 0.62 -0.01 -0.55 8.46 8.63 3ibhA1 ARG 34 HA 0.18 0.01 0.35 -0.75 4.34 4.12 3ibhA1 ARG 34 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 3ibhA1 ARG 34 HB3 0.00 0.02 -0.03 -0.04 1.80 1.76 3ibhA1 ARG 34 HG2 0.03 -0.03 -0.05 -0.04 1.67 1.58 3ibhA1 ARG 34 HG3 0.14 0.01 -0.04 -0.04 1.67 1.73 3ibhA1 ARG 34 HD2 -0.08 0.06 -0.14 -0.04 3.22 3.03 3ibhA1 ARG 34 HD3 -0.22 0.04 -0.04 -0.04 3.22 2.95 3ibhA1 ILE 35 H 0.06 0.71 -0.12 -0.55 8.25 8.35 3ibhA1 ILE 35 HA 0.05 0.06 0.46 -0.75 4.18 4.00 3ibhA1 ILE 35 HB 0.09 0.08 0.10 -0.04 1.89 2.11 3ibhA1 ILE 35 HG12 0.04 -0.01 -0.16 -0.04 1.49 1.32 3ibhA1 ILE 35 HG13 0.04 0.05 0.06 -0.04 1.21 1.32 3ibhA1 ILE 35 HG23 0.17 -0.05 -0.20 -0.04 0.93 0.81 3ibhA1 ILE 35 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.79 3ibhA1 ALA 36 H 0.09 0.48 -0.27 -0.55 8.40 8.16 3ibhA1 ALA 36 HA 0.11 -0.03 0.34 -0.75 4.34 4.00 3ibhA1 ALA 36 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 3ibhA1 LEU 37 H 0.09 0.71 -0.19 -0.55 8.37 8.43 3ibhA1 LEU 37 HA 0.06 0.04 0.32 -0.75 4.35 4.02 3ibhA1 LEU 37 HB2 0.14 0.14 0.08 -0.04 1.64 1.95 3ibhA1 LEU 37 HB3 0.09 -0.11 -0.25 -0.04 1.64 1.33 3ibhA1 LEU 37 HG 0.09 0.06 -0.08 -0.04 1.64 1.67 3ibhA1 LEU 37 HD13 0.11 -0.01 -0.20 -0.04 0.93 0.79 3ibhA1 LEU 37 HD23 0.04 0.01 -0.17 -0.04 0.89 0.73 3ibhA1 ALA 38 H 0.07 0.66 -0.07 -0.55 8.40 8.51 3ibhA1 ALA 38 HA 0.03 -0.09 0.52 -0.75 4.34 4.04 3ibhA1 ALA 38 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 3ibhA1 GLU 39 H 0.05 0.61 -0.20 -0.55 8.60 8.51 3ibhA1 GLU 39 HA -0.01 -0.02 0.40 -0.75 4.29 3.90 3ibhA1 GLU 39 HB2 0.11 0.23 0.12 -0.04 2.09 2.51 3ibhA1 GLU 39 HB3 0.10 0.08 0.02 -0.04 1.99 2.14 3ibhA1 GLU 39 HG2 0.37 -0.08 -0.08 -0.04 2.34 2.52 3ibhA1 GLU 39 HG3 0.08 0.01 -0.01 -0.04 2.34 2.39 3ibhA1 LYS 40 H 0.04 0.35 -0.42 -0.55 8.42 7.84 3ibhA1 LYS 40 HA 0.02 0.12 0.69 -0.75 4.32 4.39 3ibhA1 LYS 40 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 3ibhA1 LYS 40 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 3ibhA1 LYS 40 HG2 0.04 0.09 -0.08 -0.04 1.46 1.48 3ibhA1 LYS 40 HG3 0.02 -0.03 -0.17 -0.04 1.46 1.24 3ibhA1 LYS 40 HD2 0.02 0.10 -0.10 -0.04 1.69 1.68 3ibhA1 LYS 40 HD3 0.03 -0.22 -0.04 -0.04 1.68 1.41 3ibhA1 LYS 40 HE2 -0.00 0.10 0.07 -0.04 2.99 3.12 3ibhA1 LYS 40 HE3 0.00 0.03 0.07 -0.04 2.99 3.05 3ibhA1 ASN 41 H 0.01 0.42 -0.48 -0.55 8.53 7.93 3ibhA1 ASN 41 HA 0.01 -0.02 0.37 -0.75 4.76 4.37 3ibhA1 ASN 41 HB2 0.00 0.11 0.09 -0.04 2.88 3.05 3ibhA1 ASN 41 HB3 0.00 -0.08 0.21 -0.04 2.79 2.89 3ibhA1 ASN 41 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.93 3ibhA1 ASN 41 HD22 -0.00 0.01 -0.09 -0.04 7.74 7.62 3ibhA1 MET 42 H 0.03 0.58 -0.04 -0.55 8.47 8.49 3ibhA1 MET 42 HA 0.02 0.22 0.89 -0.75 4.52 4.89 3ibhA1 MET 42 HB2 0.03 0.02 -0.05 -0.04 2.15 2.10 3ibhA1 MET 42 HB3 0.02 -0.06 0.06 -0.04 2.03 2.01 3ibhA1 MET 42 HG2 0.01 -0.01 -0.05 -0.04 2.63 2.53 3ibhA1 MET 42 HG3 0.01 0.35 -0.33 -0.04 2.56 2.55 3ibhA1 MET 42 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.06 3ibhA1 LEU 43 H 0.04 0.14 -0.10 -0.55 8.37 7.91 3ibhA1 LEU 43 HA 0.11 0.07 0.27 -0.75 4.35 4.05 3ibhA1 LEU 43 HB2 0.06 -0.01 0.03 -0.04 1.64 1.68 3ibhA1 LEU 43 HB3 0.13 0.07 -0.05 -0.04 1.64 1.75 3ibhA1 LEU 43 HG 0.09 -0.10 -0.17 -0.04 1.64 1.43 3ibhA1 LEU 43 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 3ibhA1 LEU 43 HD23 0.25 0.02 -0.01 -0.04 0.89 1.11 3ibhA1 SER 44 H 0.03 0.07 -0.35 -0.55 8.46 7.67 3ibhA1 SER 44 HA 0.04 0.13 0.39 -0.75 4.49 4.30 3ibhA1 SER 44 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 3ibhA1 SER 44 HB3 0.02 -0.04 0.02 -0.04 3.93 3.89 3ibhA1 SER 45 H 0.01 0.28 -0.46 -0.55 8.46 7.75 3ibhA1 SER 45 HA -0.01 0.08 0.63 -0.75 4.49 4.44 3ibhA1 SER 45 HB2 -0.00 0.14 0.06 -0.04 3.95 4.10 3ibhA1 SER 45 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 3ibhA1 VAL 46 H -0.04 0.32 -0.46 -0.55 8.24 7.51 3ibhA1 VAL 46 HA -0.17 0.40 0.93 -0.75 4.13 4.54 3ibhA1 VAL 46 HB -0.32 0.07 0.04 -0.04 2.12 1.86 3ibhA1 VAL 46 HG13 -0.89 -0.06 -0.41 -0.04 0.97 -0.43 3ibhA1 VAL 46 HG23 -0.12 0.01 -0.23 -0.04 0.95 0.56 3ibhA1 GLN 47 H -0.18 0.82 0.34 -0.55 8.47 8.91 3ibhA1 GLN 47 HA -0.05 0.12 0.95 -0.75 4.36 4.62 3ibhA1 GLN 47 HB2 -0.06 0.03 0.06 -0.04 2.15 2.14 3ibhA1 GLN 47 HB3 -0.11 -0.01 0.16 -0.04 2.02 2.01 3ibhA1 GLN 47 HG2 -0.03 0.07 -0.27 -0.04 2.40 2.13 3ibhA1 GLN 47 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 3ibhA1 GLN 47 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 3ibhA1 GLN 47 HE22 0.01 0.05 -0.09 -0.04 7.69 7.61 3ibhA1 PHE 48 H 0.15 0.19 0.10 -0.55 8.34 8.23 3ibhA1 PHE 48 HA -0.06 0.21 0.79 -0.75 4.62 4.80 3ibhA1 PHE 48 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.20 3ibhA1 PHE 48 HB3 -0.01 -0.04 -0.08 -0.04 3.06 2.90 3ibhA1 PHE 48 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 3ibhA1 PHE 48 HE2 0.01 0.00 -0.08 -0.04 7.38 7.27 3ibhA1 PHE 48 HZ 0.01 -0.04 -0.09 -0.04 7.32 7.16 3ibhA1 VAL 49 H 0.00 0.70 0.38 -0.55 8.24 8.77 3ibhA1 VAL 49 HA 0.07 0.13 0.91 -0.75 4.13 4.49 3ibhA1 VAL 49 HB -0.08 -0.03 0.05 -0.04 2.12 2.02 3ibhA1 VAL 49 HG13 0.21 0.01 -0.11 -0.04 0.97 1.03 3ibhA1 VAL 49 HG23 -0.06 0.03 -0.17 -0.04 0.95 0.70 3ibhA1 ARG 50 H 0.09 0.15 0.12 -0.55 8.46 8.26 3ibhA1 ARG 50 HA 0.07 0.23 0.57 -0.75 4.34 4.46 3ibhA1 ARG 50 HB2 0.05 0.03 0.07 -0.04 1.90 2.01 3ibhA1 ARG 50 HB3 0.06 -0.01 0.14 -0.04 1.80 1.95 3ibhA1 ARG 50 HG2 0.05 -0.01 -0.05 -0.04 1.67 1.62 3ibhA1 ARG 50 HG3 0.05 -0.10 -0.42 -0.04 1.67 1.16 3ibhA1 ARG 50 HD2 0.03 0.17 0.21 -0.04 3.22 3.58 3ibhA1 ARG 50 HD3 0.04 -0.01 0.07 -0.04 3.22 3.27 3ibhA1 ILE 51 H 0.02 0.64 0.33 -0.55 8.25 8.68 3ibhA1 ILE 51 HA -0.02 0.16 0.76 -0.75 4.18 4.33 3ibhA1 ILE 51 HB -0.21 -0.06 -0.08 -0.04 1.89 1.50 3ibhA1 ILE 51 HG12 0.08 0.05 -0.15 -0.04 1.49 1.43 3ibhA1 ILE 51 HG13 -0.39 0.01 -0.19 -0.04 1.21 0.61 3ibhA1 ILE 51 HG23 -0.43 -0.01 -0.31 -0.04 0.93 0.14 3ibhA1 ILE 51 HD13 0.11 0.06 -0.16 -0.04 0.88 0.85 3ibhA1 ASN 52 H -0.00 0.23 -0.00 -0.55 8.53 8.21 3ibhA1 ASN 52 HA 0.04 0.16 0.74 -0.75 4.76 4.94 3ibhA1 ASN 52 HB2 0.06 0.03 0.18 -0.04 2.88 3.11 3ibhA1 ASN 52 HB3 0.12 -0.05 0.07 -0.04 2.79 2.88 3ibhA1 ASN 52 HD21 0.05 0.07 -0.03 -0.04 7.03 7.08 3ibhA1 ASN 52 HD22 0.05 0.00 0.02 -0.04 7.74 7.77 3ibhA1 LEU 53 H -0.17 0.35 0.15 -0.55 8.37 8.15 3ibhA1 LEU 53 HA -0.04 -0.04 0.42 -0.75 4.35 3.93 3ibhA1 LEU 53 HB2 -0.66 0.05 0.07 -0.04 1.64 1.06 3ibhA1 LEU 53 HB3 -0.59 0.09 0.07 -0.04 1.64 1.17 3ibhA1 LEU 53 HG -0.34 0.05 0.06 -0.04 1.64 1.37 3ibhA1 LEU 53 HD13 -0.39 0.02 0.03 -0.04 0.93 0.55 3ibhA1 LEU 53 HD23 -0.68 -0.02 -0.13 -0.04 0.89 0.02 3ibhA1 TRP 54 H -0.01 0.06 -0.11 -0.55 7.97 7.35 3ibhA1 TRP 54 HA 0.07 0.21 0.41 -0.75 4.62 4.55 3ibhA1 TRP 54 HB2 0.02 -0.05 0.05 -0.04 3.23 3.21 3ibhA1 TRP 54 HB3 0.03 0.10 0.07 -0.04 3.23 3.40 3ibhA1 TRP 54 HD1 0.00 -0.04 0.05 -0.04 7.22 7.19 3ibhA1 TRP 54 HE1 -0.01 0.00 0.01 -0.04 10.20 10.16 3ibhA1 TRP 54 HE3 0.07 0.12 0.07 -0.04 7.59 7.81 3ibhA1 TRP 54 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 3ibhA1 TRP 54 HZ3 0.15 0.23 0.01 -0.04 7.13 7.48 3ibhA1 TRP 54 HH2 0.21 0.05 -0.05 -0.04 7.19 7.37 3ibhA1 LYS 55 H 0.17 0.02 -0.44 -0.55 8.42 7.61 3ibhA1 LYS 55 HA 0.12 0.21 0.64 -0.75 4.32 4.53 3ibhA1 LYS 55 HB2 0.08 -0.03 0.06 -0.04 1.87 1.95 3ibhA1 LYS 55 HB3 0.06 0.04 0.11 -0.04 1.79 1.96 3ibhA1 LYS 55 HG2 0.09 0.08 -0.05 -0.04 1.46 1.54 3ibhA1 LYS 55 HG3 0.13 -0.10 -0.06 -0.04 1.46 1.39 3ibhA1 LYS 55 HD2 0.06 -0.03 0.01 -0.04 1.69 1.69 3ibhA1 LYS 55 HD3 0.05 0.04 0.01 -0.04 1.68 1.73 3ibhA1 LYS 55 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 3ibhA1 LYS 55 HE3 0.07 -0.04 -0.01 -0.04 2.99 2.97 3ibhA1 GLY 56 H 0.13 0.48 -0.52 -0.55 8.43 7.98 3ibhA1 GLY 56 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 3ibhA1 GLY 56 HA3 -0.02 0.14 0.44 -0.51 4.01 4.06 3ibhA1 GLU 57 H 0.09 0.44 -0.14 -0.55 8.60 8.44 3ibhA1 GLU 57 HA 0.01 0.13 0.39 -0.75 4.29 4.06 3ibhA1 GLU 57 HB2 0.03 0.06 0.08 -0.04 2.09 2.23 3ibhA1 GLU 57 HB3 -0.02 -0.13 -0.09 -0.04 1.99 1.71 3ibhA1 GLU 57 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.25 3ibhA1 GLU 57 HG3 0.03 0.05 0.05 -0.04 2.34 2.42 3ibhA1 HIS 58 H 0.27 0.06 -0.30 -0.55 8.41 7.90 3ibhA1 HIS 58 HA -0.23 0.05 0.32 -0.75 4.63 4.02 3ibhA1 HIS 58 HB2 -0.17 0.13 -0.18 -0.04 3.26 3.00 3ibhA1 HIS 58 HB3 -0.42 -0.12 -0.13 -0.04 3.20 2.48 3ibhA1 HIS 58 HD2 -0.08 0.38 0.03 -0.04 6.97 7.26 3ibhA1 HIS 58 HE1 -0.09 0.19 0.12 -0.04 7.75 7.92 3ibhA1 LYS 59 H -0.31 0.29 -0.59 -0.55 8.42 7.26 3ibhA1 LYS 59 HA -0.15 0.20 0.76 -0.75 4.32 4.37 3ibhA1 LYS 59 HB2 -0.25 0.11 0.09 -0.04 1.87 1.78 3ibhA1 LYS 59 HB3 -0.17 -0.01 0.17 -0.04 1.79 1.73 3ibhA1 LYS 59 HG2 -0.32 0.07 -0.05 -0.04 1.46 1.12 3ibhA1 LYS 59 HG3 -1.04 -0.14 -0.10 -0.04 1.46 0.14 3ibhA1 LYS 59 HD2 -0.19 0.05 0.10 -0.04 1.69 1.61 3ibhA1 LYS 59 HD3 -0.14 -0.02 0.08 -0.04 1.68 1.55 3ibhA1 LYS 59 HE2 -0.11 -0.01 0.02 -0.04 2.99 2.85 3ibhA1 LYS 59 HE3 -0.07 -0.08 0.01 -0.04 2.99 2.81 3ibhA1 LYS 60 H -0.02 0.25 -0.23 -0.55 8.42 7.86 3ibhA1 LYS 60 HA -0.02 0.24 0.80 -0.75 4.32 4.58 3ibhA1 LYS 60 HB2 0.01 0.08 0.16 -0.04 1.87 2.08 3ibhA1 LYS 60 HB3 0.01 -0.09 0.11 -0.04 1.79 1.77 3ibhA1 LYS 60 HG2 -0.01 0.01 0.03 -0.04 1.46 1.44 3ibhA1 LYS 60 HG3 -0.03 0.11 -0.07 -0.04 1.46 1.43 3ibhA1 LYS 60 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 3ibhA1 LYS 60 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 3ibhA1 LYS 60 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 3ibhA1 LYS 60 HE3 -0.01 0.09 -0.03 -0.04 2.99 3.00 3ibhA1 PRO 61 HA -0.02 0.10 0.21 -0.51 4.44 4.23 3ibhA1 PRO 61 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 3ibhA1 PRO 61 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 3ibhA1 PRO 61 HG2 -0.01 0.04 0.09 -0.04 2.03 2.12 3ibhA1 PRO 61 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 3ibhA1 PRO 61 HD2 -0.00 0.08 0.20 -0.04 3.68 3.91 3ibhA1 PRO 61 HD3 -0.01 0.22 0.26 -0.04 3.65 4.08 3ibhA1 GLU 62 H 0.01 0.11 -0.20 -0.55 8.60 7.98 3ibhA1 GLU 62 HA -0.02 0.09 0.39 -0.75 4.29 4.01 3ibhA1 GLU 62 HB2 0.02 -0.01 0.08 -0.04 2.09 2.13 3ibhA1 GLU 62 HB3 0.04 0.01 0.01 -0.04 1.99 2.02 3ibhA1 GLU 62 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.24 3ibhA1 GLU 62 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 3ibhA1 PHE 63 H 0.12 0.26 -0.12 -0.55 8.34 8.05 3ibhA1 PHE 63 HA -0.13 0.09 0.58 -0.75 4.62 4.41 3ibhA1 PHE 63 HB2 -0.04 -0.05 -0.03 -0.04 3.15 2.99 3ibhA1 PHE 63 HB3 -0.04 0.18 0.02 -0.04 3.06 3.19 3ibhA1 PHE 63 HD2 -0.10 0.15 -0.12 -0.04 7.28 7.17 3ibhA1 PHE 63 HE2 -0.04 -0.02 -0.18 -0.04 7.38 7.10 3ibhA1 PHE 63 HZ 0.02 0.07 -0.14 -0.04 7.32 7.22 3ibhA1 LEU 64 H 0.00 0.41 -0.27 -0.55 8.37 7.97 3ibhA1 LEU 64 HA -0.12 0.24 0.27 -0.75 4.35 3.98 3ibhA1 LEU 64 HB2 -0.04 -0.01 -0.10 -0.04 1.64 1.46 3ibhA1 LEU 64 HB3 -0.06 -0.04 -0.08 -0.04 1.64 1.42 3ibhA1 LEU 64 HG -0.00 0.07 -0.30 -0.04 1.64 1.36 3ibhA1 LEU 64 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.63 3ibhA1 LEU 64 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.77 3ibhA1 ALA 65 H -0.10 0.32 -0.48 -0.55 8.40 7.59 3ibhA1 ALA 65 HA -0.06 0.04 0.49 -0.75 4.34 4.05 3ibhA1 ALA 65 HB3 -0.07 0.03 0.05 -0.04 1.41 1.38 3ibhA1 LYS 66 H -0.37 0.27 -0.36 -0.55 8.42 7.41 3ibhA1 LYS 66 HA -0.23 0.09 0.67 -0.75 4.32 4.10 3ibhA1 LYS 66 HB2 -1.06 0.12 0.08 -0.04 1.87 0.96 3ibhA1 LYS 66 HB3 -0.48 -0.09 0.02 -0.04 1.79 1.21 3ibhA1 LYS 66 HG2 -0.34 0.14 0.05 -0.04 1.46 1.27 3ibhA1 LYS 66 HG3 -0.67 -0.08 -0.01 -0.04 1.46 0.67 3ibhA1 LYS 66 HD2 -0.25 -0.03 -0.03 -0.04 1.69 1.34 3ibhA1 LYS 66 HD3 -0.18 0.04 -0.08 -0.04 1.68 1.43 3ibhA1 LYS 66 HE2 -0.14 0.01 -0.05 -0.04 2.99 2.77 3ibhA1 LYS 66 HE3 -0.23 -0.04 -0.05 -0.04 2.99 2.63 3ibhA1 ASN 67 H -0.41 0.34 -0.34 -0.55 8.53 7.58 3ibhA1 ASN 67 HA -0.10 0.03 0.61 -0.75 4.76 4.54 3ibhA1 ASN 67 HB2 -0.23 0.12 -0.22 -0.04 2.88 2.50 3ibhA1 ASN 67 HB3 -0.33 0.03 0.04 -0.04 2.79 2.50 3ibhA1 ASN 67 HD21 0.06 -0.07 -0.07 -0.04 7.03 6.92 3ibhA1 ASN 67 HD22 0.14 0.51 0.05 -0.04 7.74 8.39 3ibhA1 TYR 68 H 0.08 0.15 0.06 -0.55 8.29 8.03 3ibhA1 TYR 68 HA -0.06 0.20 0.48 -0.75 4.56 4.43 3ibhA1 TYR 68 HB2 -0.05 0.05 0.12 -0.04 3.06 3.15 3ibhA1 TYR 68 HB3 -0.04 -0.09 0.09 -0.04 2.98 2.90 3ibhA1 TYR 68 HD2 -0.03 -0.01 -0.08 -0.04 7.15 6.99 3ibhA1 TYR 68 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 3ibhA1 SER 69 H 0.05 -0.01 -0.29 -0.55 8.46 7.67 3ibhA1 SER 69 HA -0.16 0.14 0.44 -0.75 4.49 4.16 3ibhA1 SER 69 HB2 0.04 -0.07 -0.01 -0.04 3.95 3.87 3ibhA1 SER 69 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 3ibhA1 GLY 70 H -0.01 0.30 -0.35 -0.55 8.43 7.82 3ibhA1 GLY 70 HA2 0.20 0.14 0.24 -0.51 4.01 4.07 3ibhA1 GLY 70 HA3 0.03 0.08 0.22 -0.51 4.01 3.83 3ibhA1 THR 71 H 0.20 0.09 -0.08 -0.55 8.28 7.95 3ibhA1 THR 71 HA 0.06 0.18 0.86 -0.75 4.39 4.74 3ibhA1 THR 71 HB -0.06 0.01 0.03 -0.04 4.32 4.25 3ibhA1 THR 71 HG23 -0.02 0.07 -0.24 -0.04 1.22 0.98 3ibhA1 VAL 72 H -0.04 0.16 0.14 -0.55 8.24 7.95 3ibhA1 VAL 72 HA 0.18 0.22 0.74 -0.75 4.13 4.51 3ibhA1 VAL 72 HB 0.05 0.01 0.16 -0.04 2.12 2.30 3ibhA1 VAL 72 HG13 -0.15 0.02 -0.27 -0.04 0.97 0.53 3ibhA1 VAL 72 HG23 -0.11 -0.02 0.02 -0.04 0.95 0.80 3ibhA1 PRO 73 HA 0.16 0.33 0.53 -0.51 4.44 4.95 3ibhA1 PRO 73 HB2 0.13 0.08 -0.11 -0.04 2.28 2.34 3ibhA1 PRO 73 HB3 0.14 0.01 0.03 -0.04 2.02 2.16 3ibhA1 PRO 73 HG2 0.12 -0.03 -0.09 -0.04 2.03 1.98 3ibhA1 PRO 73 HG3 0.13 0.04 -0.03 -0.04 2.03 2.13 3ibhA1 PRO 73 HD2 0.13 -0.04 0.10 -0.04 3.68 3.83 3ibhA1 PRO 73 HD3 0.15 0.04 0.03 -0.04 3.65 3.83 3ibhA1 VAL 74 H 0.24 0.50 0.32 -0.55 8.24 8.75 3ibhA1 VAL 74 HA 0.11 0.11 0.85 -0.75 4.13 4.44 3ibhA1 VAL 74 HB 0.31 -0.06 0.08 -0.04 2.12 2.41 3ibhA1 VAL 74 HG13 0.04 0.04 -0.20 -0.04 0.97 0.80 3ibhA1 VAL 74 HG23 0.14 -0.03 -0.14 -0.04 0.95 0.88 3ibhA1 LEU 75 H 0.05 0.77 0.33 -0.55 8.37 8.97 3ibhA1 LEU 75 HA -0.01 0.32 1.10 -0.75 4.35 5.01 3ibhA1 LEU 75 HB2 -0.00 -0.07 0.03 -0.04 1.64 1.55 3ibhA1 LEU 75 HB3 -0.04 0.02 0.21 -0.04 1.64 1.79 3ibhA1 LEU 75 HG -0.13 -0.03 -0.33 -0.04 1.64 1.11 3ibhA1 LEU 75 HD13 -0.05 0.07 -0.13 -0.04 0.93 0.78 3ibhA1 LEU 75 HD23 -0.14 -0.02 -0.07 -0.04 0.89 0.61 3ibhA1 GLU 76 H -0.06 0.86 0.37 -0.55 8.60 9.23 3ibhA1 GLU 76 HA -0.00 0.32 0.98 -0.75 4.29 4.83 3ibhA1 GLU 76 HB2 0.26 -0.03 -0.07 -0.04 2.09 2.21 3ibhA1 GLU 76 HB3 0.03 -0.06 0.13 -0.04 1.99 2.05 3ibhA1 GLU 76 HG2 0.03 0.13 -0.20 -0.04 2.34 2.26 3ibhA1 GLU 76 HG3 0.05 0.07 -0.17 -0.04 2.34 2.25 3ibhA1 LEU 77 H -0.07 0.64 0.17 -0.55 8.37 8.57 3ibhA1 LEU 77 HA -0.05 0.18 0.66 -0.75 4.35 4.39 3ibhA1 LEU 77 HB2 -0.05 -0.17 0.07 -0.04 1.64 1.45 3ibhA1 LEU 77 HB3 -0.03 -0.04 0.17 -0.04 1.64 1.70 3ibhA1 LEU 77 HG -0.20 0.16 -0.02 -0.04 1.64 1.53 3ibhA1 LEU 77 HD13 -0.17 -0.01 -0.02 -0.04 0.93 0.68 3ibhA1 LEU 77 HD23 -0.32 0.01 -0.11 -0.04 0.89 0.42 3ibhA1 ASP 78 H -0.00 0.19 0.18 -0.55 8.40 8.22 3ibhA1 ASP 78 HA -0.01 0.14 0.37 -0.75 4.63 4.38 3ibhA1 ASP 78 HB2 0.00 0.11 0.17 -0.04 2.71 2.94 3ibhA1 ASP 78 HB3 0.01 -0.06 0.13 -0.04 2.70 2.73 3ibhA1 ASP 79 H -0.00 0.01 -0.22 -0.55 8.40 7.65 3ibhA1 ASP 79 HA 0.00 0.22 0.66 -0.75 4.63 4.77 3ibhA1 ASP 79 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 3ibhA1 ASP 79 HB3 0.00 0.01 0.05 -0.04 2.70 2.73 3ibhA1 GLY 80 H -0.01 0.59 -0.50 -0.55 8.43 7.97 3ibhA1 GLY 80 HA2 0.01 0.07 0.23 -0.51 4.01 3.81 3ibhA1 GLY 80 HA3 0.00 0.12 0.57 -0.51 4.01 4.19 3ibhA1 THR 81 H -0.02 -0.06 -0.33 -0.55 8.28 7.32 3ibhA1 THR 81 HA -0.03 0.09 0.54 -0.75 4.39 4.24 3ibhA1 THR 81 HB -0.07 -0.10 0.04 -0.04 4.32 4.15 3ibhA1 THR 81 HG23 -0.05 0.03 -0.08 -0.04 1.22 1.08 3ibhA1 LEU 82 H -0.03 0.15 0.24 -0.55 8.37 8.17 3ibhA1 LEU 82 HA -0.02 0.32 1.03 -0.75 4.35 4.93 3ibhA1 LEU 82 HB2 -0.04 -0.07 0.21 -0.04 1.64 1.71 3ibhA1 LEU 82 HB3 -0.03 0.04 0.04 -0.04 1.64 1.64 3ibhA1 LEU 82 HG -0.01 0.10 -0.08 -0.04 1.64 1.60 3ibhA1 LEU 82 HD13 -0.07 0.02 0.09 -0.04 0.93 0.94 3ibhA1 LEU 82 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 3ibhA1 ILE 83 H -0.05 0.91 0.33 -0.55 8.25 8.89 3ibhA1 ILE 83 HA -0.03 0.13 0.96 -0.75 4.18 4.49 3ibhA1 ILE 83 HB -0.13 -0.03 0.10 -0.04 1.89 1.79 3ibhA1 ILE 83 HG12 -0.09 0.05 -0.09 -0.04 1.49 1.33 3ibhA1 ILE 83 HG13 -0.17 -0.04 -0.49 -0.04 1.21 0.47 3ibhA1 ILE 83 HG23 -0.00 -0.00 -0.23 -0.04 0.93 0.66 3ibhA1 ILE 83 HD13 -0.43 -0.00 -0.09 -0.04 0.88 0.31 3ibhA1 ALA 84 H 0.01 0.19 0.14 -0.55 8.40 8.19 3ibhA1 ALA 84 HA 0.05 0.18 0.98 -0.75 4.34 4.80 3ibhA1 ALA 84 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 3ibhA1 GLU 85 H 0.07 0.31 0.10 -0.55 8.60 8.53 3ibhA1 GLU 85 HA 0.07 0.04 0.38 -0.75 4.29 4.03 3ibhA1 GLU 85 HB2 0.06 0.23 0.44 -0.04 2.09 2.79 3ibhA1 GLU 85 HB3 0.08 -0.12 0.06 -0.04 1.99 1.97 3ibhA1 GLU 85 HG2 0.05 -0.02 -0.39 -0.04 2.34 1.94 3ibhA1 GLU 85 HG3 0.05 0.04 -0.05 -0.04 2.34 2.34 3ibhA1 CYS 86 H 0.12 0.21 0.10 -0.55 8.50 8.38 3ibhA1 CYS 86 HA 0.11 0.10 0.27 -0.75 4.58 4.31 3ibhA1 CYS 86 HB2 0.18 -0.03 0.11 -0.04 2.97 3.20 3ibhA1 CYS 86 HB3 0.13 0.04 -0.04 -0.04 2.97 3.05 3ibhA1 THR 87 H 0.11 0.10 -0.19 -0.55 8.28 7.74 3ibhA1 THR 87 HA 0.08 0.07 0.33 -0.75 4.39 4.11 3ibhA1 THR 87 HB 0.11 0.01 0.03 -0.04 4.32 4.43 3ibhA1 THR 87 HG23 0.18 0.02 -0.09 -0.04 1.22 1.29 3ibhA1 ALA 88 H 0.09 0.17 -0.28 -0.55 8.40 7.83 3ibhA1 ALA 88 HA 0.10 0.05 0.37 -0.75 4.34 4.11 3ibhA1 ALA 88 HB3 0.06 0.09 0.08 -0.04 1.41 1.61 3ibhA1 ILE 89 H 0.09 0.62 -0.17 -0.55 8.25 8.24 3ibhA1 ILE 89 HA 0.11 0.05 0.39 -0.75 4.18 3.97 3ibhA1 ILE 89 HB 0.09 0.03 -0.04 -0.04 1.89 1.93 3ibhA1 ILE 89 HG12 0.04 0.06 -0.11 -0.04 1.49 1.43 3ibhA1 ILE 89 HG13 0.07 0.13 -0.33 -0.04 1.21 1.03 3ibhA1 ILE 89 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.80 3ibhA1 ILE 89 HD13 0.08 -0.03 -0.29 -0.04 0.88 0.61 3ibhA1 THR 90 H 0.09 0.52 -0.30 -0.55 8.28 8.05 3ibhA1 THR 90 HA 0.08 0.04 0.34 -0.75 4.39 4.10 3ibhA1 THR 90 HB 0.05 0.07 0.06 -0.04 4.32 4.46 3ibhA1 THR 90 HG23 0.03 -0.03 -0.09 -0.04 1.22 1.09 3ibhA1 GLU 91 H 0.10 0.53 -0.15 -0.55 8.60 8.54 3ibhA1 GLU 91 HA 0.07 -0.04 0.41 -0.75 4.29 3.98 3ibhA1 GLU 91 HB2 0.15 0.03 0.12 -0.04 2.09 2.35 3ibhA1 GLU 91 HB3 0.12 0.09 0.15 -0.04 1.99 2.32 3ibhA1 GLU 91 HG2 0.10 -0.00 -0.03 -0.04 2.34 2.37 3ibhA1 GLU 91 HG3 0.08 -0.00 -0.05 -0.04 2.34 2.34 3ibhA1 TYR 92 H 0.19 0.54 -0.26 -0.55 8.29 8.21 3ibhA1 TYR 92 HA 0.03 0.02 0.32 -0.75 4.56 4.16 3ibhA1 TYR 92 HB2 0.03 0.00 0.07 -0.04 3.06 3.11 3ibhA1 TYR 92 HB3 0.03 0.08 0.16 -0.04 2.98 3.21 3ibhA1 TYR 92 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 3ibhA1 TYR 92 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 3ibhA1 ILE 93 H 0.15 0.62 -0.03 -0.55 8.25 8.44 3ibhA1 ILE 93 HA -0.13 0.06 0.34 -0.75 4.18 3.70 3ibhA1 ILE 93 HB 0.04 0.00 0.01 -0.04 1.89 1.90 3ibhA1 ILE 93 HG12 0.09 0.13 0.03 -0.04 1.49 1.70 3ibhA1 ILE 93 HG13 0.05 0.05 -0.20 -0.04 1.21 1.07 3ibhA1 ILE 93 HG23 0.19 0.03 -0.04 -0.04 0.93 1.07 3ibhA1 ILE 93 HD13 0.07 -0.02 -0.25 -0.04 0.88 0.63 3ibhA1 ASP 94 H 0.01 0.57 -0.29 -0.55 8.40 8.14 3ibhA1 ASP 94 HA -0.00 0.07 0.49 -0.75 4.63 4.43 3ibhA1 ASP 94 HB2 0.02 0.13 0.08 -0.04 2.71 2.90 3ibhA1 ASP 94 HB3 0.01 0.10 0.04 -0.04 2.70 2.81 3ibhA1 ALA 95 H -0.07 0.46 -0.25 -0.55 8.40 7.99 3ibhA1 ALA 95 HA -0.04 0.05 0.51 -0.75 4.34 4.11 3ibhA1 ALA 95 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 3ibhA1 LEU 96 H -0.17 0.25 -0.37 -0.55 8.37 7.52 3ibhA1 LEU 96 HA -0.19 0.03 0.30 -0.75 4.35 3.74 3ibhA1 LEU 96 HB2 -0.17 0.17 0.15 -0.04 1.64 1.75 3ibhA1 LEU 96 HB3 -0.11 0.01 -0.04 -0.04 1.64 1.46 3ibhA1 LEU 96 HG -0.77 0.09 -0.03 -0.04 1.64 0.89 3ibhA1 LEU 96 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.84 3ibhA1 LEU 96 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.65 3ibhA1 ASP 97 H -0.06 0.22 -0.19 -0.55 8.40 7.82 3ibhA1 ASP 97 HA -0.03 0.14 0.50 -0.75 4.63 4.48 3ibhA1 ASP 97 HB2 -0.02 -0.00 0.16 -0.04 2.71 2.81 3ibhA1 ASP 97 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 3ibhA1 GLY 98 H -0.04 0.34 -0.77 -0.55 8.43 7.41 3ibhA1 GLY 98 HA2 -0.02 0.07 0.28 -0.51 4.01 3.82 3ibhA1 GLY 98 HA3 -0.02 0.04 0.28 -0.51 4.01 3.81 3ibhA1 THR 99 H -0.01 0.10 -0.68 -0.55 8.28 7.14 3ibhA1 THR 99 HA -0.00 0.22 0.94 -0.75 4.39 4.79 3ibhA1 THR 99 HB -0.00 0.03 -0.04 -0.04 4.32 4.26 3ibhA1 THR 99 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.20 3ibhA1 PRO 100 HA 0.00 0.16 0.42 -0.51 4.44 4.51 3ibhA1 PRO 100 HB2 0.01 -0.25 -0.09 -0.04 2.28 1.91 3ibhA1 PRO 100 HB3 0.01 0.09 -0.07 -0.04 2.02 2.00 3ibhA1 PRO 100 HG2 0.01 -0.08 -0.03 -0.04 2.03 1.88 3ibhA1 PRO 100 HG3 0.01 0.11 0.03 -0.04 2.03 2.14 3ibhA1 PRO 100 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 3ibhA1 PRO 100 HD3 -0.00 0.24 -0.10 -0.04 3.65 3.75 3ibhA1 THR 101 H 0.01 0.16 0.25 -0.55 8.28 8.15 3ibhA1 THR 101 HA 0.01 0.21 0.91 -0.75 4.39 4.77 3ibhA1 THR 101 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 3ibhA1 THR 101 HG23 0.01 0.08 -0.13 -0.04 1.22 1.13 3ibhA1 LEU 102 H 0.01 -0.06 0.11 -0.55 8.37 7.88 3ibhA1 LEU 102 HA -0.01 0.29 0.97 -0.75 4.35 4.85 3ibhA1 LEU 102 HB2 0.01 0.06 0.01 -0.04 1.64 1.68 3ibhA1 LEU 102 HB3 -0.02 -0.12 0.00 -0.04 1.64 1.46 3ibhA1 LEU 102 HG 0.06 -0.01 -0.26 -0.04 1.64 1.38 3ibhA1 LEU 102 HD13 0.06 0.03 -0.06 -0.04 0.93 0.92 3ibhA1 LEU 102 HD23 0.15 0.05 -0.19 -0.04 0.89 0.87 3ibhA1 THR 103 H -0.00 -0.02 0.04 -0.55 8.28 7.75 3ibhA1 THR 103 HA -0.08 0.14 0.84 -0.75 4.39 4.54 3ibhA1 THR 103 HB 0.04 0.05 0.08 -0.04 4.32 4.45 3ibhA1 THR 103 HG23 -0.01 -0.02 -0.21 -0.04 1.22 0.94 3ibhA1 GLY 104 H 0.01 -0.07 -0.20 -0.55 8.43 7.63 3ibhA1 GLY 104 HA2 0.01 -0.03 0.11 -0.51 4.01 3.59 3ibhA1 GLY 104 HA3 0.03 0.15 0.25 -0.51 4.01 3.94 3ibhA1 LYS 105 H 0.02 -0.03 0.11 -0.55 8.42 7.96 3ibhA1 LYS 105 HA 0.02 0.28 0.92 -0.75 4.32 4.78 3ibhA1 LYS 105 HB2 0.01 -0.13 0.15 -0.04 1.87 1.87 3ibhA1 LYS 105 HB3 0.01 0.06 0.04 -0.04 1.79 1.86 3ibhA1 LYS 105 HG2 0.01 0.11 0.02 -0.04 1.46 1.55 3ibhA1 LYS 105 HG3 0.01 -0.08 -0.17 -0.04 1.46 1.17 3ibhA1 LYS 105 HD2 0.01 -0.11 0.03 -0.04 1.69 1.58 3ibhA1 LYS 105 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 3ibhA1 LYS 105 HE2 0.01 0.08 -0.02 -0.04 2.99 3.02 3ibhA1 LYS 105 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 3ibhA1 THR 106 H 0.02 -0.07 0.16 -0.55 8.28 7.85 3ibhA1 THR 106 HA 0.02 0.26 0.53 -0.75 4.39 4.44 3ibhA1 THR 106 HB 0.02 0.06 0.16 -0.04 4.32 4.52 3ibhA1 THR 106 HG23 0.02 0.04 0.06 -0.04 1.22 1.30 3ibhA1 PRO 107 HA 0.02 0.14 0.50 -0.51 4.44 4.59 3ibhA1 PRO 107 HB2 0.02 -0.01 0.10 -0.04 2.28 2.35 3ibhA1 PRO 107 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 3ibhA1 PRO 107 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 3ibhA1 PRO 107 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 3ibhA1 PRO 107 HD2 0.02 0.07 0.25 -0.04 3.68 3.97 3ibhA1 PRO 107 HD3 0.01 0.25 0.22 -0.04 3.65 4.09 3ibhA1 LEU 108 H 0.02 0.15 -0.09 -0.55 8.37 7.90 3ibhA1 LEU 108 HA 0.03 0.11 0.40 -0.75 4.35 4.13 3ibhA1 LEU 108 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 3ibhA1 LEU 108 HB3 0.02 -0.06 0.07 -0.04 1.64 1.64 3ibhA1 LEU 108 HG 0.03 0.00 -0.20 -0.04 1.64 1.42 3ibhA1 LEU 108 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 3ibhA1 LEU 108 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 3ibhA1 GLU 109 H 0.03 0.04 -0.27 -0.55 8.60 7.85 3ibhA1 GLU 109 HA 0.03 0.10 0.42 -0.75 4.29 4.09 3ibhA1 GLU 109 HB2 0.03 0.03 0.12 -0.04 2.09 2.22 3ibhA1 GLU 109 HB3 0.02 0.00 -0.04 -0.04 1.99 1.94 3ibhA1 GLU 109 HG2 0.02 0.09 0.01 -0.04 2.34 2.42 3ibhA1 GLU 109 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 3ibhA1 LYS 110 H 0.05 0.54 -0.18 -0.55 8.42 8.28 3ibhA1 LYS 110 HA 0.11 0.30 0.47 -0.75 4.32 4.45 3ibhA1 LYS 110 HB2 0.06 0.04 0.12 -0.04 1.87 2.05 3ibhA1 LYS 110 HB3 0.11 -0.03 -0.02 -0.04 1.79 1.81 3ibhA1 LYS 110 HG2 0.08 0.12 -0.05 -0.04 1.46 1.57 3ibhA1 LYS 110 HG3 0.05 -0.03 -0.29 -0.04 1.46 1.14 3ibhA1 LYS 110 HD2 0.03 -0.07 -0.21 -0.04 1.69 1.40 3ibhA1 LYS 110 HD3 0.04 -0.06 -0.07 -0.04 1.68 1.55 3ibhA1 LYS 110 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.88 3ibhA1 LYS 110 HE3 0.03 0.15 -0.17 -0.04 2.99 2.96 3ibhA1 GLY 111 H 0.06 0.57 -0.12 -0.55 8.43 8.39 3ibhA1 GLY 111 HA2 0.08 0.01 0.42 -0.51 4.01 4.01 3ibhA1 GLY 111 HA3 0.05 0.07 0.30 -0.51 4.01 3.93 3ibhA1 VAL 112 H 0.05 0.63 -0.07 -0.55 8.24 8.30 3ibhA1 VAL 112 HA 0.05 0.03 0.37 -0.75 4.13 3.83 3ibhA1 VAL 112 HB 0.04 0.04 0.16 -0.04 2.12 2.32 3ibhA1 VAL 112 HG13 0.04 -0.01 0.00 -0.04 0.97 0.97 3ibhA1 VAL 112 HG23 0.03 0.03 0.06 -0.04 0.95 1.03 3ibhA1 ILE 113 H 0.04 0.68 -0.09 -0.55 8.25 8.33 3ibhA1 ILE 113 HA -0.01 -0.06 0.43 -0.75 4.18 3.79 3ibhA1 ILE 113 HB -0.02 0.29 0.09 -0.04 1.89 2.21 3ibhA1 ILE 113 HG12 -0.03 -0.16 -0.04 -0.04 1.49 1.22 3ibhA1 ILE 113 HG13 0.00 0.05 0.00 -0.04 1.21 1.22 3ibhA1 ILE 113 HG23 -0.15 -0.05 -0.01 -0.04 0.93 0.68 3ibhA1 ILE 113 HD13 -0.02 0.01 -0.36 -0.04 0.88 0.47 3ibhA1 HIS 114 H 0.12 0.62 -0.14 -0.55 8.41 8.45 3ibhA1 HIS 114 HA 0.03 -0.05 0.45 -0.75 4.63 4.31 3ibhA1 HIS 114 HB2 0.02 0.21 0.19 -0.04 3.26 3.65 3ibhA1 HIS 114 HB3 0.03 -0.05 0.01 -0.04 3.20 3.14 3ibhA1 HIS 114 HD2 0.02 0.20 0.10 -0.04 6.97 7.24 3ibhA1 HIS 114 HE1 0.04 -0.02 -0.03 -0.04 7.75 7.69 3ibhA1 MET 115 H 0.10 0.60 -0.13 -0.55 8.47 8.49 3ibhA1 MET 115 HA 0.07 0.01 0.45 -0.75 4.52 4.30 3ibhA1 MET 115 HB2 0.05 0.00 0.12 -0.04 2.15 2.28 3ibhA1 MET 115 HB3 0.06 0.11 0.22 -0.04 2.03 2.38 3ibhA1 MET 115 HG2 0.06 0.00 -0.40 -0.04 2.63 2.25 3ibhA1 MET 115 HG3 0.03 -0.05 -0.03 -0.04 2.56 2.48 3ibhA1 MET 115 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.04 3ibhA1 MET 116 H 0.06 0.64 -0.10 -0.55 8.47 8.53 3ibhA1 MET 116 HA 0.15 0.05 0.37 -0.75 4.52 4.34 3ibhA1 MET 116 HB2 0.06 -0.03 0.07 -0.04 2.15 2.21 3ibhA1 MET 116 HB3 0.15 -0.06 -0.06 -0.04 2.03 2.02 3ibhA1 MET 116 HG2 0.07 0.25 0.12 -0.04 2.63 3.03 3ibhA1 MET 116 HG3 0.08 0.07 -0.04 -0.04 2.56 2.63 3ibhA1 MET 116 HE3 0.23 0.02 -0.02 -0.04 2.10 2.29 3ibhA1 ASN 117 H 0.02 0.71 -0.10 -0.55 8.53 8.62 3ibhA1 ASN 117 HA 0.01 -0.04 0.52 -0.75 4.76 4.50 3ibhA1 ASN 117 HB2 -0.07 -0.06 0.05 -0.04 2.88 2.75 3ibhA1 ASN 117 HB3 -0.03 0.13 0.18 -0.04 2.79 3.03 3ibhA1 ASN 117 HD21 0.06 -0.11 -0.08 -0.04 7.03 6.85 3ibhA1 ASN 117 HD22 0.06 0.09 -0.05 -0.04 7.74 7.80 3ibhA1 LYS 118 H 0.08 0.71 -0.10 -0.55 8.42 8.55 3ibhA1 LYS 118 HA 0.09 -0.04 0.46 -0.75 4.32 4.07 3ibhA1 LYS 118 HB2 0.10 -0.01 0.14 -0.04 1.87 2.06 3ibhA1 LYS 118 HB3 0.08 0.17 0.19 -0.04 1.79 2.19 3ibhA1 LYS 118 HG2 0.06 0.02 -0.00 -0.04 1.46 1.49 3ibhA1 LYS 118 HG3 0.06 -0.01 -0.16 -0.04 1.46 1.31 3ibhA1 LYS 118 HD2 0.08 -0.10 0.12 -0.04 1.69 1.75 3ibhA1 LYS 118 HD3 0.08 -0.01 0.04 -0.04 1.68 1.75 3ibhA1 LYS 118 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.00 3ibhA1 LYS 118 HE3 0.07 -0.01 0.00 -0.04 2.99 3.01 3ibhA1 ARG 119 H 0.10 0.61 -0.13 -0.55 8.46 8.49 3ibhA1 ARG 119 HA 0.05 0.00 0.44 -0.75 4.34 4.08 3ibhA1 ARG 119 HB2 0.02 0.04 0.10 -0.04 1.90 2.01 3ibhA1 ARG 119 HB3 0.14 0.05 0.15 -0.04 1.80 2.10 3ibhA1 ARG 119 HG2 -0.07 -0.01 -0.18 -0.04 1.67 1.37 3ibhA1 ARG 119 HG3 -0.18 -0.04 0.04 -0.04 1.67 1.45 3ibhA1 ARG 119 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.10 3ibhA1 ARG 119 HD3 -0.90 0.00 -0.05 -0.04 3.22 2.23 3ibhA1 ALA 120 H 0.20 0.64 -0.16 -0.55 8.40 8.53 3ibhA1 ALA 120 HA 0.30 0.05 0.49 -0.75 4.34 4.42 3ibhA1 ALA 120 HB3 -0.14 0.02 0.06 -0.04 1.41 1.31 3ibhA1 GLU 121 H 0.08 0.50 -0.15 -0.55 8.60 8.49 3ibhA1 GLU 121 HA 0.08 -0.09 0.63 -0.75 4.29 4.15 3ibhA1 GLU 121 HB2 0.10 0.20 0.25 -0.04 2.09 2.60 3ibhA1 GLU 121 HB3 0.14 -0.04 0.04 -0.04 1.99 2.09 3ibhA1 GLU 121 HG2 0.13 -0.07 0.06 -0.04 2.34 2.42 3ibhA1 GLU 121 HG3 0.08 0.23 0.10 -0.04 2.34 2.72 3ibhA1 LEU 122 H 0.09 0.69 0.03 -0.55 8.37 8.63 3ibhA1 LEU 122 HA 0.08 -0.01 0.31 -0.75 4.35 3.97 3ibhA1 LEU 122 HB2 0.04 0.06 0.18 -0.04 1.64 1.88 3ibhA1 LEU 122 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.54 3ibhA1 LEU 122 HG 0.06 0.02 0.05 -0.04 1.64 1.74 3ibhA1 LEU 122 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 3ibhA1 LEU 122 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 3ibhA1 GLU 123 H 0.11 0.59 -0.13 -0.55 8.60 8.63 3ibhA1 GLU 123 HA 0.03 0.17 0.74 -0.75 4.29 4.48 3ibhA1 GLU 123 HB2 0.12 0.05 0.05 -0.04 2.09 2.27 3ibhA1 GLU 123 HB3 0.00 -0.03 0.13 -0.04 1.99 2.04 3ibhA1 GLU 123 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 3ibhA1 GLU 123 HG3 -0.25 -0.04 -0.00 -0.04 2.34 2.01 3ibhA1 LEU 124 H 0.11 0.21 -0.22 -0.55 8.37 7.92 3ibhA1 LEU 124 HA 0.06 0.19 0.96 -0.75 4.35 4.80 3ibhA1 LEU 124 HB2 0.20 0.01 -0.14 -0.04 1.64 1.66 3ibhA1 LEU 124 HB3 0.02 0.04 0.16 -0.04 1.64 1.82 3ibhA1 LEU 124 HG -0.03 -0.03 -0.24 -0.04 1.64 1.30 3ibhA1 LEU 124 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 3ibhA1 LEU 124 HD23 -0.15 -0.01 -0.03 -0.04 0.89 0.66 3ibhA1 LEU 125 H 0.02 0.55 0.30 -0.55 8.37 8.69 3ibhA1 LEU 125 HA -0.03 0.08 0.42 -0.75 4.35 4.07 3ibhA1 LEU 125 HB2 -0.08 0.06 0.08 -0.04 1.64 1.65 3ibhA1 LEU 125 HB3 -0.02 -0.03 0.19 -0.04 1.64 1.74 3ibhA1 LEU 125 HG -0.38 -0.02 -0.25 -0.04 1.64 0.95 3ibhA1 LEU 125 HD13 -0.20 -0.02 -0.22 -0.04 0.93 0.45 3ibhA1 LEU 125 HD23 -0.43 -0.00 -0.04 -0.04 0.89 0.38 3ibhA1 ASP 126 H 0.10 0.55 0.20 -0.55 8.40 8.70 3ibhA1 ASP 126 HA 0.29 -0.03 0.40 -0.75 4.63 4.54 3ibhA1 ASP 126 HB2 0.12 0.26 0.10 -0.04 2.71 3.15 3ibhA1 ASP 126 HB3 0.16 -0.06 -0.04 -0.04 2.70 2.72 3ibhA1 PRO 127 HA 0.07 -0.01 0.43 -0.51 4.44 4.42 3ibhA1 PRO 127 HB2 -0.02 0.21 -0.06 -0.04 2.28 2.37 3ibhA1 PRO 127 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 3ibhA1 PRO 127 HG2 0.02 0.12 -0.35 -0.04 2.03 1.78 3ibhA1 PRO 127 HG3 0.02 0.15 -0.23 -0.04 2.03 1.94 3ibhA1 PRO 127 HD2 0.06 -0.11 -0.52 -0.04 3.68 3.07 3ibhA1 PRO 127 HD3 0.07 0.25 -0.06 -0.04 3.65 3.87 3ibhA1 VAL 128 H -0.03 0.55 -0.23 -0.55 8.24 7.98 3ibhA1 VAL 128 HA -0.00 0.03 0.45 -0.75 4.13 3.85 3ibhA1 VAL 128 HB -0.17 0.11 0.18 -0.04 2.12 2.20 3ibhA1 VAL 128 HG13 -0.31 -0.03 -0.25 -0.04 0.97 0.33 3ibhA1 VAL 128 HG23 -0.03 0.05 0.07 -0.04 0.95 0.99 3ibhA1 SER 129 H -0.14 0.49 -0.21 -0.55 8.46 8.05 3ibhA1 SER 129 HA -0.84 0.01 0.37 -0.75 4.49 3.28 3ibhA1 SER 129 HB2 0.18 -0.00 0.12 -0.04 3.95 4.21 3ibhA1 SER 129 HB3 0.23 0.14 0.20 -0.04 3.93 4.46 3ibhA1 VAL 130 H 0.13 0.59 -0.05 -0.55 8.24 8.36 3ibhA1 VAL 130 HA 0.37 0.02 0.47 -0.75 4.13 4.24 3ibhA1 VAL 130 HB 0.18 0.07 0.13 -0.04 2.12 2.46 3ibhA1 VAL 130 HG13 0.34 -0.02 -0.12 -0.04 0.97 1.13 3ibhA1 VAL 130 HG23 0.24 0.04 -0.00 -0.04 0.95 1.19 3ibhA1 TYR 131 H 0.19 0.67 -0.14 -0.55 8.29 8.45 3ibhA1 TYR 131 HA 0.08 -0.09 0.54 -0.75 4.56 4.33 3ibhA1 TYR 131 HB2 -0.01 -0.02 0.14 -0.04 3.06 3.13 3ibhA1 TYR 131 HB3 -0.03 0.16 0.19 -0.04 2.98 3.27 3ibhA1 TYR 131 HD2 0.01 0.02 -0.07 -0.04 7.15 7.06 3ibhA1 TYR 131 HE2 0.03 0.04 -0.04 -0.04 6.85 6.84 3ibhA1 PHE 132 H 0.04 0.61 -0.13 -0.55 8.34 8.31 3ibhA1 PHE 132 HA -0.35 0.00 0.36 -0.75 4.62 3.88 3ibhA1 PHE 132 HB2 -0.19 0.05 0.11 -0.04 3.15 3.08 3ibhA1 PHE 132 HB3 -0.32 0.14 0.20 -0.04 3.06 3.04 3ibhA1 PHE 132 HD2 -0.50 0.04 -0.02 -0.04 7.28 6.75 3ibhA1 PHE 132 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.22 3ibhA1 PHE 132 HZ 0.15 0.07 -0.20 -0.04 7.32 7.30 3ibhA1 HIS 133 H 0.09 0.49 -0.11 -0.55 8.41 8.33 3ibhA1 HIS 133 HA -0.33 -0.03 0.41 -0.75 4.63 3.93 3ibhA1 HIS 133 HB2 0.13 0.05 0.15 -0.04 3.26 3.55 3ibhA1 HIS 133 HB3 -0.16 -0.01 0.07 -0.04 3.20 3.06 3ibhA1 HIS 133 HD2 0.26 0.08 -0.02 -0.04 6.97 7.23 3ibhA1 HIS 133 HE1 0.15 -0.05 -0.01 -0.04 7.75 7.80 3ibhA1 HIS 134 H 0.11 0.41 -0.17 -0.55 8.41 8.22 3ibhA1 HIS 134 HA -0.02 0.18 0.90 -0.75 4.63 4.95 3ibhA1 HIS 134 HB2 0.16 0.16 0.09 -0.04 3.26 3.63 3ibhA1 HIS 134 HB3 0.10 -0.05 -0.04 -0.04 3.20 3.17 3ibhA1 HIS 134 HD2 0.20 0.06 0.03 -0.04 6.97 7.21 3ibhA1 HIS 134 HE1 0.22 0.01 -0.10 -0.04 7.75 7.84 3ibhA1 ALA 135 H -0.04 0.60 0.15 -0.55 8.40 8.56 3ibhA1 ALA 135 HA 0.01 0.11 0.95 -0.75 4.34 4.65 3ibhA1 ALA 135 HB3 0.15 -0.01 0.06 -0.04 1.41 1.57 3ibhA1 THR 136 H -0.24 0.31 -0.06 -0.55 8.28 7.75 3ibhA1 THR 136 HA -0.12 0.14 0.57 -0.75 4.39 4.23 3ibhA1 THR 136 HB -0.12 -0.01 0.20 -0.04 4.32 4.35 3ibhA1 THR 136 HG23 -0.46 0.03 -0.13 -0.04 1.22 0.62 3ibhA1 PRO 137 HA -0.09 0.07 0.39 -0.51 4.44 4.30 3ibhA1 PRO 137 HB2 -0.03 0.09 -0.04 -0.04 2.28 2.26 3ibhA1 PRO 137 HB3 -0.03 -0.03 0.07 -0.04 2.02 1.99 3ibhA1 PRO 137 HG2 -0.02 0.04 0.07 -0.04 2.03 2.09 3ibhA1 PRO 137 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 3ibhA1 PRO 137 HD2 -0.06 0.12 0.22 -0.04 3.68 3.92 3ibhA1 PRO 137 HD3 -0.06 0.13 0.12 -0.04 3.65 3.80 3ibhA1 GLY 138 H -0.39 0.05 -0.37 -0.55 8.43 7.17 3ibhA1 GLY 138 HA2 -2.04 0.02 0.20 -0.51 4.01 1.68 3ibhA1 GLY 138 HA3 -0.70 0.07 0.26 -0.51 4.01 3.14 3ibhA1 LEU 139 H -0.10 0.18 0.19 -0.55 8.37 8.10 3ibhA1 LEU 139 HA 0.36 0.09 0.52 -0.75 4.35 4.57 3ibhA1 LEU 139 HB2 0.08 0.04 0.09 -0.04 1.64 1.81 3ibhA1 LEU 139 HB3 0.07 0.02 0.16 -0.04 1.64 1.86 3ibhA1 LEU 139 HG 0.21 -0.01 -0.02 -0.04 1.64 1.77 3ibhA1 LEU 139 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.90 3ibhA1 LEU 139 HD23 -0.87 -0.02 -0.12 -0.04 0.89 -0.16 3ibhA1 GLY 140 H 0.01 0.64 -0.26 -0.55 8.43 8.28 3ibhA1 GLY 140 HA2 0.05 0.06 0.32 -0.51 4.01 3.93 3ibhA1 GLY 140 HA3 0.11 0.14 0.77 -0.51 4.01 4.52 3ibhA1 PRO 141 HA -0.01 0.21 0.26 -0.51 4.44 4.39 3ibhA1 PRO 141 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 3ibhA1 PRO 141 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 3ibhA1 PRO 141 HG2 0.01 0.01 0.06 -0.04 2.03 2.08 3ibhA1 PRO 141 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 3ibhA1 PRO 141 HD2 0.03 0.11 0.21 -0.04 3.68 3.99 3ibhA1 PRO 141 HD3 0.01 0.14 0.20 -0.04 3.65 3.96 3ibhA1 GLU 142 H 0.03 0.08 -0.23 -0.55 8.60 7.94 3ibhA1 GLU 142 HA 0.01 0.15 0.66 -0.75 4.29 4.36 3ibhA1 GLU 142 HB2 0.04 0.02 0.01 -0.04 2.09 2.12 3ibhA1 GLU 142 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 3ibhA1 GLU 142 HG2 0.02 -0.01 0.00 -0.04 2.34 2.32 3ibhA1 GLU 142 HG3 0.01 0.03 -0.02 -0.04 2.34 2.33 3ibhA1 VAL 143 H 0.04 0.26 -0.30 -0.55 8.24 7.69 3ibhA1 VAL 143 HA 0.00 0.15 0.80 -0.75 4.13 4.32 3ibhA1 VAL 143 HB 0.08 0.07 -0.05 -0.04 2.12 2.17 3ibhA1 VAL 143 HG13 0.07 -0.02 -0.08 -0.04 0.97 0.89 3ibhA1 VAL 143 HG23 0.09 -0.01 -0.10 -0.04 0.95 0.89 3ibhA1 GLU 144 H 0.00 0.66 0.04 -0.55 8.60 8.76 3ibhA1 GLU 144 HA -0.04 0.05 0.67 -0.75 4.29 4.22 3ibhA1 GLU 144 HB2 -0.06 -0.02 0.09 -0.04 2.09 2.06 3ibhA1 GLU 144 HB3 -0.12 0.14 0.08 -0.04 1.99 2.05 3ibhA1 GLU 144 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.36 3ibhA1 GLU 144 HG3 -0.10 0.17 0.04 -0.04 2.34 2.41 3ibhA1 LEU 145 H -0.01 0.35 -0.08 -0.55 8.37 8.08 3ibhA1 LEU 145 HA 0.01 0.15 0.26 -0.75 4.35 4.01 3ibhA1 LEU 145 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 3ibhA1 LEU 145 HB3 0.03 -0.07 0.01 -0.04 1.64 1.56 3ibhA1 LEU 145 HG -0.01 0.11 -0.22 -0.04 1.64 1.48 3ibhA1 LEU 145 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 3ibhA1 LEU 145 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 3ibhA1 TYR 146 H 0.09 0.15 -0.05 -0.55 8.29 7.93 3ibhA1 TYR 146 HA -0.00 0.18 0.86 -0.75 4.56 4.85 3ibhA1 TYR 146 HB2 0.00 0.02 -0.00 -0.04 3.06 3.04 3ibhA1 TYR 146 HB3 0.01 -0.03 0.05 -0.04 2.98 2.98 3ibhA1 TYR 146 HD2 0.09 0.02 -0.08 -0.04 7.15 7.14 3ibhA1 TYR 146 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 3ibhA1 GLN 147 H -0.50 0.23 0.12 -0.55 8.47 7.78 3ibhA1 GLN 147 HA -0.23 0.12 0.72 -0.75 4.36 4.21 3ibhA1 GLN 147 HB2 -0.16 -0.07 0.04 -0.04 2.15 1.92 3ibhA1 GLN 147 HB3 -0.12 0.16 0.05 -0.04 2.02 2.07 3ibhA1 GLN 147 HG2 -0.30 0.21 0.18 -0.04 2.40 2.45 3ibhA1 GLN 147 HG3 -0.16 0.03 -0.44 -0.04 2.39 1.77 3ibhA1 GLN 147 HE21 -0.15 0.20 -0.07 -0.04 6.97 6.90 3ibhA1 GLN 147 HE22 -0.20 0.63 0.01 -0.04 7.69 8.10 3ibhA1 ASN 148 H 0.43 0.24 0.05 -0.55 8.53 8.70 3ibhA1 ASN 148 HA -0.08 0.16 0.92 -0.75 4.76 5.02 3ibhA1 ASN 148 HB2 0.01 0.09 -0.03 -0.04 2.88 2.91 3ibhA1 ASN 148 HB3 0.08 -0.01 0.18 -0.04 2.79 3.00 3ibhA1 ASN 148 HD21 0.12 0.01 0.01 -0.04 7.03 7.13 3ibhA1 ASN 148 HD22 0.21 0.08 0.00 -0.04 7.74 7.99 3ibhA1 LYS 149 H 0.02 0.25 0.03 -0.55 8.42 8.17 3ibhA1 LYS 149 HA 0.09 0.25 0.26 -0.75 4.32 4.16 3ibhA1 LYS 149 HB2 0.02 0.14 0.12 -0.04 1.87 2.11 3ibhA1 LYS 149 HB3 0.04 -0.07 0.13 -0.04 1.79 1.85 3ibhA1 LYS 149 HG2 0.06 -0.06 -0.15 -0.04 1.46 1.26 3ibhA1 LYS 149 HG3 0.06 0.04 0.11 -0.04 1.46 1.62 3ibhA1 LYS 149 HD2 0.01 0.05 0.01 -0.04 1.69 1.73 3ibhA1 LYS 149 HD3 0.02 -0.04 0.00 -0.04 1.68 1.63 3ibhA1 LYS 149 HE2 0.04 -0.05 0.00 -0.04 2.99 2.94 3ibhA1 LYS 149 HE3 0.05 0.06 0.04 -0.04 2.99 3.10 3ibhA1 GLU 150 H 0.09 0.11 -0.09 -0.55 8.60 8.17 3ibhA1 GLU 150 HA 0.07 0.10 0.36 -0.75 4.29 4.07 3ibhA1 GLU 150 HB2 0.08 0.04 0.10 -0.04 2.09 2.26 3ibhA1 GLU 150 HB3 0.13 -0.03 0.06 -0.04 1.99 2.11 3ibhA1 GLU 150 HG2 0.10 0.01 -0.19 -0.04 2.34 2.22 3ibhA1 GLU 150 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 3ibhA1 TRP 151 H 0.29 0.08 -0.29 -0.55 7.97 7.51 3ibhA1 TRP 151 HA 0.01 0.05 0.45 -0.75 4.62 4.38 3ibhA1 TRP 151 HB2 -0.00 -0.04 0.08 -0.04 3.23 3.22 3ibhA1 TRP 151 HB3 -0.06 0.15 0.08 -0.04 3.23 3.36 3ibhA1 TRP 151 HD1 -0.14 0.03 -0.19 -0.04 7.22 6.89 3ibhA1 TRP 151 HE1 -0.03 0.01 -0.05 -0.04 10.20 10.09 3ibhA1 TRP 151 HE3 0.01 -0.03 -0.01 -0.04 7.59 7.51 3ibhA1 TRP 151 HZ2 0.00 0.02 -0.03 -0.04 7.44 7.39 3ibhA1 TRP 151 HZ3 0.01 0.00 -0.02 -0.04 7.13 7.08 3ibhA1 TRP 151 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 3ibhA1 GLY 152 H 0.24 0.58 -0.15 -0.55 8.43 8.56 3ibhA1 GLY 152 HA2 0.20 -0.00 0.19 -0.51 4.01 3.88 3ibhA1 GLY 152 HA3 0.23 0.07 0.20 -0.51 4.01 4.00 3ibhA1 LEU 153 H 0.10 0.59 -0.15 -0.55 8.37 8.37 3ibhA1 LEU 153 HA 0.09 0.06 0.57 -0.75 4.35 4.31 3ibhA1 LEU 153 HB2 0.04 0.07 0.15 -0.04 1.64 1.86 3ibhA1 LEU 153 HB3 0.01 -0.05 0.03 -0.04 1.64 1.60 3ibhA1 LEU 153 HG 0.12 0.11 0.07 -0.04 1.64 1.89 3ibhA1 LEU 153 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 3ibhA1 LEU 153 HD23 0.18 0.01 0.04 -0.04 0.89 1.07 3ibhA1 ARG 154 H -0.10 0.44 -0.14 -0.55 8.46 8.10 3ibhA1 ARG 154 HA -0.12 0.02 0.53 -0.75 4.34 4.02 3ibhA1 ARG 154 HB2 -0.41 0.14 0.18 -0.04 1.90 1.77 3ibhA1 ARG 154 HB3 -0.33 -0.05 0.01 -0.04 1.80 1.39 3ibhA1 ARG 154 HG2 -0.10 -0.04 0.05 -0.04 1.67 1.54 3ibhA1 ARG 154 HG3 -0.08 0.11 0.09 -0.04 1.67 1.75 3ibhA1 ARG 154 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 3ibhA1 ARG 154 HD3 -0.16 -0.01 -0.01 -0.04 3.22 3.01 3ibhA1 GLN 155 H -0.25 0.50 -0.17 -0.55 8.47 8.00 3ibhA1 GLN 155 HA -0.19 0.01 0.56 -0.75 4.36 3.99 3ibhA1 GLN 155 HB2 -0.00 0.13 0.13 -0.04 2.15 2.36 3ibhA1 GLN 155 HB3 -0.03 -0.05 0.13 -0.04 2.02 2.03 3ibhA1 GLN 155 HG2 -0.49 0.18 -0.06 -0.04 2.40 1.99 3ibhA1 GLN 155 HG3 -0.01 -0.06 -0.02 -0.04 2.39 2.26 3ibhA1 GLN 155 HE21 -1.18 -0.03 -0.08 -0.04 6.97 5.64 3ibhA1 GLN 155 HE22 -1.62 0.19 0.01 -0.04 7.69 6.23 3ibhA1 ARG 156 H -0.09 0.48 -0.11 -0.55 8.46 8.19 3ibhA1 ARG 156 HA -0.30 0.02 0.47 -0.75 4.34 3.78 3ibhA1 ARG 156 HB2 -0.93 0.05 0.18 -0.04 1.90 1.16 3ibhA1 ARG 156 HB3 -0.32 0.19 0.23 -0.04 1.80 1.86 3ibhA1 ARG 156 HG2 -0.38 -0.07 -0.14 -0.04 1.67 1.04 3ibhA1 ARG 156 HG3 -1.06 0.01 0.03 -0.04 1.67 0.62 3ibhA1 ARG 156 HD2 -0.30 -0.00 -0.01 -0.04 3.22 2.87 3ibhA1 ARG 156 HD3 -0.55 0.03 0.02 -0.04 3.22 2.68 3ibhA1 ASP 157 H -0.15 0.50 -0.07 -0.55 8.40 8.14 3ibhA1 ASP 157 HA -0.16 -0.01 0.52 -0.75 4.63 4.22 3ibhA1 ASP 157 HB2 -0.07 0.16 0.17 -0.04 2.71 2.94 3ibhA1 ASP 157 HB3 -0.03 -0.06 0.04 -0.04 2.70 2.60 3ibhA1 LYS 158 H -0.08 0.50 -0.19 -0.55 8.42 8.09 3ibhA1 LYS 158 HA 0.12 -0.03 0.51 -0.75 4.32 4.16 3ibhA1 LYS 158 HB2 -0.09 0.04 0.17 -0.04 1.87 1.95 3ibhA1 LYS 158 HB3 -0.06 0.12 0.16 -0.04 1.79 1.98 3ibhA1 LYS 158 HG2 -0.00 0.06 -0.06 -0.04 1.46 1.41 3ibhA1 LYS 158 HG3 -0.02 -0.08 0.08 -0.04 1.46 1.40 3ibhA1 LYS 158 HD2 -0.10 -0.05 0.02 -0.04 1.69 1.52 3ibhA1 LYS 158 HD3 -0.03 0.04 0.04 -0.04 1.68 1.68 3ibhA1 LYS 158 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 3ibhA1 LYS 158 HE3 -0.04 -0.06 -0.00 -0.04 2.99 2.84 3ibhA1 ALA 159 H -0.06 0.61 -0.12 -0.55 8.40 8.28 3ibhA1 ALA 159 HA 0.02 0.23 0.57 -0.75 4.34 4.40 3ibhA1 ALA 159 HB3 -0.05 0.01 0.10 -0.04 1.41 1.43 3ibhA1 LEU 160 H -0.10 0.51 -0.07 -0.55 8.37 8.16 3ibhA1 LEU 160 HA -0.07 0.01 0.45 -0.75 4.35 3.99 3ibhA1 LEU 160 HB2 -0.20 0.12 0.22 -0.04 1.64 1.73 3ibhA1 LEU 160 HB3 -0.12 -0.07 0.02 -0.04 1.64 1.43 3ibhA1 LEU 160 HG -0.12 0.07 0.04 -0.04 1.64 1.58 3ibhA1 LEU 160 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 3ibhA1 LEU 160 HD23 -0.07 -0.02 0.04 -0.04 0.89 0.80 3ibhA1 HIS 161 H -0.10 0.59 -0.10 -0.55 8.41 8.26 3ibhA1 HIS 161 HA 0.15 -0.05 0.49 -0.75 4.63 4.46 3ibhA1 HIS 161 HB2 -0.01 0.22 0.20 -0.04 3.26 3.63 3ibhA1 HIS 161 HB3 0.01 -0.09 0.07 -0.04 3.20 3.13 3ibhA1 HIS 161 HD2 -0.05 0.01 -0.13 -0.04 6.97 6.76 3ibhA1 HIS 161 HE1 -0.06 -0.04 0.00 -0.04 7.75 7.62 3ibhA1 GLY 162 H 0.11 0.54 -0.19 -0.55 8.43 8.34 3ibhA1 GLY 162 HA2 0.12 -0.11 0.45 -0.51 4.01 3.97 3ibhA1 GLY 162 HA3 0.16 0.36 0.38 -0.51 4.01 4.40 3ibhA1 MET 163 H 0.05 0.64 -0.03 -0.55 8.47 8.59 3ibhA1 MET 163 HA 0.07 -0.05 0.47 -0.75 4.52 4.25 3ibhA1 MET 163 HB2 -0.15 0.20 0.23 -0.04 2.15 2.39 3ibhA1 MET 163 HB3 -0.13 -0.10 0.08 -0.04 2.03 1.84 3ibhA1 MET 163 HG2 -0.04 -0.09 0.02 -0.04 2.63 2.49 3ibhA1 MET 163 HG3 -0.02 0.24 0.07 -0.04 2.56 2.81 3ibhA1 MET 163 HE3 -0.04 0.03 -0.16 -0.04 2.10 1.88 3ibhA1 HIS 164 H 0.03 0.49 -0.11 -0.55 8.41 8.27 3ibhA1 HIS 164 HA -0.00 -0.06 0.42 -0.75 4.63 4.24 3ibhA1 HIS 164 HB2 0.06 0.17 0.20 -0.04 3.26 3.66 3ibhA1 HIS 164 HB3 0.02 -0.06 0.04 -0.04 3.20 3.16 3ibhA1 HIS 164 HD2 -0.05 0.15 -0.09 -0.04 6.97 6.93 3ibhA1 HIS 164 HE1 -0.01 -0.08 -0.04 -0.04 7.75 7.57 3ibhA1 TYR 165 H 0.18 0.71 -0.03 -0.55 8.29 8.59 3ibhA1 TYR 165 HA -0.10 -0.03 0.46 -0.75 4.56 4.14 3ibhA1 TYR 165 HB2 -0.14 -0.02 0.10 -0.04 3.06 2.97 3ibhA1 TYR 165 HB3 -0.25 0.15 0.21 -0.04 2.98 3.04 3ibhA1 TYR 165 HD2 -0.93 0.03 -0.06 -0.04 7.15 6.15 3ibhA1 TYR 165 HE2 -0.55 -0.02 -0.06 -0.04 6.85 6.17 3ibhA1 PHE 166 H 0.02 0.78 -0.01 -0.55 8.34 8.58 3ibhA1 PHE 166 HA -0.47 0.00 0.50 -0.75 4.62 3.89 3ibhA1 PHE 166 HB2 -0.16 0.10 0.12 -0.04 3.15 3.17 3ibhA1 PHE 166 HB3 -0.35 -0.07 0.05 -0.04 3.06 2.65 3ibhA1 PHE 166 HD2 -0.11 0.08 -0.04 -0.04 7.28 7.17 3ibhA1 PHE 166 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 3ibhA1 PHE 166 HZ 0.08 -0.05 -0.27 -0.04 7.32 7.03 3ibhA1 ASP 167 H -0.06 0.69 -0.14 -0.55 8.40 8.35 3ibhA1 ASP 167 HA -0.07 -0.09 0.48 -0.75 4.63 4.19 3ibhA1 ASP 167 HB2 -0.05 0.06 0.13 -0.04 2.71 2.80 3ibhA1 ASP 167 HB3 -0.03 0.21 0.18 -0.04 2.70 3.02 3ibhA1 THR 168 H -0.15 0.58 -0.09 -0.55 8.28 8.07 3ibhA1 THR 168 HA -0.08 -0.01 0.39 -0.75 4.39 3.93 3ibhA1 THR 168 HB -0.09 -0.06 0.05 -0.04 4.32 4.18 3ibhA1 THR 168 HG23 -0.03 0.09 0.07 -0.04 1.22 1.30 3ibhA1 VAL 169 H -0.43 0.42 -0.18 -0.55 8.24 7.51 3ibhA1 VAL 169 HA -0.20 0.02 0.51 -0.75 4.13 3.71 3ibhA1 VAL 169 HB -0.26 0.12 0.16 -0.04 2.12 2.09 3ibhA1 VAL 169 HG13 -0.08 -0.01 -0.08 -0.04 0.97 0.76 3ibhA1 VAL 169 HG23 -0.74 0.03 0.03 -0.04 0.95 0.23 3ibhA1 LEU 170 H -0.17 0.52 -0.17 -0.55 8.37 8.01 3ibhA1 LEU 170 HA -0.10 0.26 0.44 -0.75 4.35 4.20 3ibhA1 LEU 170 HB2 -0.12 -0.07 -0.09 -0.04 1.64 1.32 3ibhA1 LEU 170 HB3 -0.07 0.02 0.02 -0.04 1.64 1.57 3ibhA1 LEU 170 HG -0.29 0.03 -0.05 -0.04 1.64 1.28 3ibhA1 LEU 170 HD13 -0.78 -0.04 -0.11 -0.04 0.93 -0.04 3ibhA1 LEU 170 HD23 -0.38 0.01 -0.32 -0.04 0.89 0.16 3ibhA1 ARG 171 H -0.07 0.31 -0.47 -0.55 8.46 7.67 3ibhA1 ARG 171 HA -0.02 0.05 0.67 -0.75 4.34 4.29 3ibhA1 ARG 171 HB2 -0.04 0.15 0.08 -0.04 1.90 2.05 3ibhA1 ARG 171 HB3 -0.02 -0.06 0.10 -0.04 1.80 1.78 3ibhA1 ARG 171 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.57 3ibhA1 ARG 171 HG3 -0.03 0.16 0.00 -0.04 1.67 1.76 3ibhA1 ARG 171 HD2 -0.01 -0.08 -0.01 -0.04 3.22 3.08 3ibhA1 ARG 171 HD3 -0.03 -0.01 -0.12 -0.04 3.22 3.02 3ibhA1 GLU 172 H -0.05 0.33 -0.25 -0.55 8.60 8.08 3ibhA1 GLU 172 HA -0.02 0.14 0.88 -0.75 4.29 4.54 3ibhA1 GLU 172 HB2 -0.04 0.13 0.12 -0.04 2.09 2.25 3ibhA1 GLU 172 HB3 -0.02 -0.09 0.06 -0.04 1.99 1.91 3ibhA1 GLU 172 HG2 -0.02 0.05 -0.20 -0.04 2.34 2.13 3ibhA1 GLU 172 HG3 -0.04 0.11 -0.10 -0.04 2.34 2.26 3ibhA1 ARG 173 H -0.03 0.31 0.14 -0.55 8.46 8.33 3ibhA1 ARG 173 HA 0.01 0.15 0.69 -0.75 4.34 4.43 3ibhA1 ARG 173 HB2 0.05 0.02 0.04 -0.04 1.90 1.97 3ibhA1 ARG 173 HB3 0.02 -0.01 -0.04 -0.04 1.80 1.73 3ibhA1 ARG 173 HG2 -0.03 0.11 -0.01 -0.04 1.67 1.70 3ibhA1 ARG 173 HG3 -0.00 0.13 -0.08 -0.04 1.67 1.67 3ibhA1 ARG 173 HD2 0.03 -0.10 -0.13 -0.04 3.22 2.98 3ibhA1 ARG 173 HD3 -0.00 -0.02 -0.12 -0.04 3.22 3.04 3ibhA1 PRO 174 HA -0.06 0.12 0.42 -0.51 4.44 4.41 3ibhA1 PRO 174 HB2 -0.51 -0.02 -0.06 -0.04 2.28 1.65 3ibhA1 PRO 174 HB3 -0.11 0.01 0.07 -0.04 2.02 1.95 3ibhA1 PRO 174 HG2 0.15 0.07 0.07 -0.04 2.03 2.28 3ibhA1 PRO 174 HG3 0.05 0.01 0.06 -0.04 2.03 2.10 3ibhA1 PRO 174 HD2 0.06 0.07 0.11 -0.04 3.68 3.88 3ibhA1 PRO 174 HD3 0.02 0.14 0.09 -0.04 3.65 3.85 3ibhA1 TYR 175 H 0.13 0.40 -0.13 -0.55 8.29 8.14 3ibhA1 TYR 175 HA 0.40 0.16 0.69 -0.75 4.56 5.05 3ibhA1 TYR 175 HB2 0.12 0.09 -0.34 -0.04 3.06 2.89 3ibhA1 TYR 175 HB3 0.18 -0.22 -0.08 -0.04 2.98 2.82 3ibhA1 TYR 175 HD2 0.28 -0.02 -0.38 -0.04 7.15 6.99 3ibhA1 TYR 175 HE2 0.14 0.08 -0.04 -0.04 6.85 6.99 3ibhA1 VAL 176 H 0.23 0.05 0.07 -0.55 8.24 8.04 3ibhA1 VAL 176 HA -0.08 0.19 0.15 -0.75 4.13 3.63 3ibhA1 VAL 176 HB -0.01 -0.21 -0.12 -0.04 2.12 1.73 3ibhA1 VAL 176 HG13 0.07 0.03 -0.17 -0.04 0.97 0.86 3ibhA1 VAL 176 HG23 -0.40 0.04 -0.02 -0.04 0.95 0.52 3ibhA1 ALA 177 H 0.08 0.01 -0.19 -0.55 8.40 7.75 3ibhA1 ALA 177 HA 0.05 0.26 0.72 -0.75 4.34 4.62 3ibhA1 ALA 177 HB3 0.02 -0.02 -0.04 -0.04 1.41 1.33 3ibhA1 GLY 178 H 0.12 0.35 -0.45 -0.55 8.43 7.91 3ibhA1 GLY 178 HA2 0.07 0.12 0.21 -0.51 4.01 3.90 3ibhA1 GLY 178 HA3 0.08 0.08 0.82 -0.51 4.01 4.48 3ibhA1 ASP 179 H 0.10 0.15 0.09 -0.55 8.40 8.20 3ibhA1 ASP 179 HA 0.20 0.17 0.40 -0.75 4.63 4.65 3ibhA1 ASP 179 HB2 0.08 -0.03 0.09 -0.04 2.71 2.81 3ibhA1 ASP 179 HB3 0.11 0.04 0.12 -0.04 2.70 2.92 3ibhA1 SER 180 H 0.13 0.07 -0.39 -0.55 8.46 7.72 3ibhA1 SER 180 HA -0.18 0.21 0.86 -0.75 4.49 4.63 3ibhA1 SER 180 HB2 -0.00 -0.10 -0.11 -0.04 3.95 3.70 3ibhA1 SER 180 HB3 -0.05 0.17 -0.05 -0.04 3.93 3.96 3ibhA1 PHE 181 H -0.58 0.19 0.12 -0.55 8.34 7.51 3ibhA1 PHE 181 HA -0.35 -0.06 0.50 -0.75 4.62 3.95 3ibhA1 PHE 181 HB2 -0.56 0.05 0.13 -0.04 3.15 2.73 3ibhA1 PHE 181 HB3 -0.25 0.06 0.12 -0.04 3.06 2.95 3ibhA1 PHE 181 HD2 0.02 0.04 -0.07 -0.04 7.28 7.23 3ibhA1 PHE 181 HE2 0.01 0.02 -0.08 -0.04 7.38 7.29 3ibhA1 PHE 181 HZ 0.01 0.01 -0.08 -0.04 7.32 7.21 3ibhA1 SER 182 H -0.59 0.03 0.27 -0.55 8.46 7.62 3ibhA1 SER 182 HA -0.18 0.31 0.82 -0.75 4.49 4.69 3ibhA1 SER 182 HB2 -0.10 0.22 0.17 -0.04 3.95 4.19 3ibhA1 SER 182 HB3 -0.09 0.15 -0.32 -0.04 3.93 3.64 3ibhA1 MET 183 H -0.13 0.86 0.32 -0.55 8.47 8.97 3ibhA1 MET 183 HA -0.11 0.08 0.48 -0.75 4.52 4.22 3ibhA1 MET 183 HB2 -0.08 0.05 0.03 -0.04 2.15 2.11 3ibhA1 MET 183 HB3 -0.13 0.02 0.09 -0.04 2.03 1.97 3ibhA1 MET 183 HG2 -0.06 -0.05 -0.20 -0.04 2.63 2.28 3ibhA1 MET 183 HG3 -0.03 0.00 0.01 -0.04 2.56 2.50 3ibhA1 MET 183 HE3 -0.40 0.01 -0.06 -0.04 2.10 1.60 3ibhA1 ALA 184 H -0.12 0.13 -0.26 -0.55 8.40 7.61 3ibhA1 ALA 184 HA -0.06 0.08 0.40 -0.75 4.34 4.01 3ibhA1 ALA 184 HB3 -0.03 0.04 -0.05 -0.04 1.41 1.33 3ibhA1 ASP 185 H -0.16 0.16 -0.09 -0.55 8.40 7.76 3ibhA1 ASP 185 HA 0.27 0.07 0.55 -0.75 4.63 4.77 3ibhA1 ASP 185 HB2 -0.61 0.15 0.18 -0.04 2.71 2.38 3ibhA1 ASP 185 HB3 0.39 0.11 0.06 -0.04 2.70 3.22 3ibhA1 ILE 186 H -0.19 0.30 -0.25 -0.55 8.25 7.56 3ibhA1 ILE 186 HA 0.09 0.06 0.36 -0.75 4.18 3.93 3ibhA1 ILE 186 HB -0.03 0.15 0.17 -0.04 1.89 2.14 3ibhA1 ILE 186 HG12 0.18 0.01 -0.05 -0.04 1.49 1.59 3ibhA1 ILE 186 HG13 -0.31 0.05 0.03 -0.04 1.21 0.94 3ibhA1 ILE 186 HG23 0.06 0.04 0.01 -0.04 0.93 0.99 3ibhA1 ILE 186 HD13 0.08 -0.00 -0.08 -0.04 0.88 0.83 3ibhA1 THR 187 H -0.03 0.40 -0.11 -0.55 8.28 7.98 3ibhA1 THR 187 HA -0.03 0.02 0.44 -0.75 4.39 4.07 3ibhA1 THR 187 HB -0.06 0.09 0.16 -0.04 4.32 4.47 3ibhA1 THR 187 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 3ibhA1 VAL 188 H -0.08 0.46 -0.11 -0.55 8.24 7.97 3ibhA1 VAL 188 HA -0.23 0.01 0.46 -0.75 4.13 3.62 3ibhA1 VAL 188 HB -0.13 0.06 0.16 -0.04 2.12 2.17 3ibhA1 VAL 188 HG13 -0.52 0.00 -0.04 -0.04 0.97 0.37 3ibhA1 VAL 188 HG23 -0.90 0.04 0.06 -0.04 0.95 0.11 3ibhA1 ILE 189 H 0.28 0.71 -0.06 -0.55 8.25 8.63 3ibhA1 ILE 189 HA 0.24 0.01 0.39 -0.75 4.18 4.08 3ibhA1 ILE 189 HB 0.14 0.10 0.18 -0.04 1.89 2.28 3ibhA1 ILE 189 HG12 0.02 -0.00 0.01 -0.04 1.49 1.48 3ibhA1 ILE 189 HG13 0.24 0.05 0.07 -0.04 1.21 1.53 3ibhA1 ILE 189 HG23 0.15 -0.00 -0.16 -0.04 0.93 0.87 3ibhA1 ILE 189 HD13 0.14 -0.03 -0.12 -0.04 0.88 0.82 3ibhA1 ALA 190 H 0.04 0.64 -0.13 -0.55 8.40 8.40 3ibhA1 ALA 190 HA -0.00 0.00 0.42 -0.75 4.34 4.00 3ibhA1 ALA 190 HB3 -0.07 0.01 0.08 -0.04 1.41 1.38 3ibhA1 GLY 191 H -0.04 0.58 -0.18 -0.55 8.43 8.24 3ibhA1 GLY 191 HA2 -0.01 -0.05 0.45 -0.51 4.01 3.89 3ibhA1 GLY 191 HA3 -0.06 0.02 0.29 -0.51 4.01 3.75 3ibhA1 LEU 192 H -0.07 0.62 -0.09 -0.55 8.37 8.28 3ibhA1 LEU 192 HA -0.10 0.04 0.50 -0.75 4.35 4.03 3ibhA1 LEU 192 HB2 -0.67 0.09 0.13 -0.04 1.64 1.15 3ibhA1 LEU 192 HB3 -0.61 -0.04 0.04 -0.04 1.64 1.00 3ibhA1 LEU 192 HG -0.16 0.15 0.01 -0.04 1.64 1.60 3ibhA1 LEU 192 HD13 -0.29 -0.02 -0.05 -0.04 0.93 0.53 3ibhA1 LEU 192 HD23 -0.12 -0.01 -0.09 -0.04 0.89 0.63 3ibhA1 ILE 193 H 0.01 0.65 0.01 -0.55 8.25 8.38 3ibhA1 ILE 193 HA 0.07 0.04 0.53 -0.75 4.18 4.06 3ibhA1 ILE 193 HB -0.00 0.05 0.17 -0.04 1.89 2.07 3ibhA1 ILE 193 HG12 0.10 -0.01 0.00 -0.04 1.49 1.54 3ibhA1 ILE 193 HG13 0.16 0.09 0.02 -0.04 1.21 1.44 3ibhA1 ILE 193 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.71 3ibhA1 ILE 193 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.76 3ibhA1 PHE 194 H 0.11 0.60 -0.13 -0.55 8.34 8.36 3ibhA1 PHE 194 HA -0.08 0.01 0.48 -0.75 4.62 4.27 3ibhA1 PHE 194 HB2 -0.09 0.12 0.18 -0.04 3.15 3.31 3ibhA1 PHE 194 HB3 -0.04 0.08 0.02 -0.04 3.06 3.08 3ibhA1 PHE 194 HD2 -0.12 -0.02 0.06 -0.04 7.28 7.17 3ibhA1 PHE 194 HE2 -0.35 -0.02 0.02 -0.04 7.38 6.99 3ibhA1 PHE 194 HZ -0.26 0.00 0.04 -0.04 7.32 7.07 3ibhA1 ALA 195 H 0.09 0.46 -0.21 -0.55 8.40 8.21 3ibhA1 ALA 195 HA 0.08 -0.04 0.36 -0.75 4.34 3.99 3ibhA1 ALA 195 HB3 0.00 0.08 0.12 -0.04 1.41 1.58 3ibhA1 ALA 196 H 0.06 0.48 -0.31 -0.55 8.40 8.09 3ibhA1 ALA 196 HA 0.06 -0.01 0.37 -0.75 4.34 4.00 3ibhA1 ALA 196 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 3ibhA1 ILE 197 H 0.07 0.45 -0.09 -0.55 8.25 8.13 3ibhA1 ILE 197 HA 0.04 -0.00 0.45 -0.75 4.18 3.91 3ibhA1 ILE 197 HB 0.07 0.14 0.23 -0.04 1.89 2.29 3ibhA1 ILE 197 HG12 -0.05 -0.05 0.07 -0.04 1.49 1.43 3ibhA1 ILE 197 HG13 -0.04 0.12 0.11 -0.04 1.21 1.36 3ibhA1 ILE 197 HG23 -0.09 -0.03 -0.07 -0.04 0.93 0.70 3ibhA1 ILE 197 HD13 -0.32 -0.03 0.02 -0.04 0.88 0.51 3ibhA1 VAL 198 H 0.16 0.41 -0.30 -0.55 8.24 7.97 3ibhA1 VAL 198 HA 0.18 0.13 0.58 -0.75 4.13 4.27 3ibhA1 VAL 198 HB 0.33 -0.04 0.11 -0.04 2.12 2.48 3ibhA1 VAL 198 HG13 0.27 -0.01 -0.03 -0.04 0.97 1.16 3ibhA1 VAL 198 HG23 0.24 0.03 -0.02 -0.04 0.95 1.15 3ibhA1 LYS 199 H 0.10 0.36 -0.48 -0.55 8.42 7.85 3ibhA1 LYS 199 HA 0.06 0.02 0.26 -0.75 4.32 3.92 3ibhA1 LYS 199 HB2 0.09 0.10 0.06 -0.04 1.87 2.08 3ibhA1 LYS 199 HB3 0.06 -0.11 0.17 -0.04 1.79 1.87 3ibhA1 LYS 199 HG2 0.08 0.08 -0.26 -0.04 1.46 1.32 3ibhA1 LYS 199 HG3 0.06 -0.09 -0.04 -0.04 1.46 1.35 3ibhA1 LYS 199 HD2 0.04 -0.12 0.03 -0.04 1.69 1.60 3ibhA1 LYS 199 HD3 0.06 0.24 0.09 -0.04 1.68 2.02 3ibhA1 LYS 199 HE2 0.04 -0.09 0.01 -0.04 2.99 2.90 3ibhA1 LYS 199 HE3 0.04 -0.09 0.01 -0.04 2.99 2.91 3ibhA1 LEU 200 H 0.09 0.49 -0.17 -0.55 8.37 8.23 3ibhA1 LEU 200 HA 0.01 0.06 0.78 -0.75 4.35 4.44 3ibhA1 LEU 200 HB2 0.01 0.02 0.03 -0.04 1.64 1.65 3ibhA1 LEU 200 HB3 0.02 -0.04 0.15 -0.04 1.64 1.73 3ibhA1 LEU 200 HG -0.06 0.04 -0.26 -0.04 1.64 1.32 3ibhA1 LEU 200 HD13 -0.14 -0.02 0.01 -0.04 0.93 0.74 3ibhA1 LEU 200 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.70 3ibhA1 GLN 201 H -0.00 0.15 0.05 -0.55 8.47 8.12 3ibhA1 GLN 201 HA 0.01 0.04 0.11 -0.75 4.36 3.77 3ibhA1 GLN 201 HB2 0.01 0.06 0.03 -0.04 2.15 2.21 3ibhA1 GLN 201 HB3 -0.00 -0.06 -0.10 -0.04 2.02 1.82 3ibhA1 GLN 201 HG2 0.01 0.12 -0.05 -0.04 2.40 2.44 3ibhA1 GLN 201 HG3 0.02 -0.00 -0.04 -0.04 2.39 2.32 3ibhA1 GLN 201 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3ibhA1 GLN 201 HE22 0.01 0.05 -0.05 -0.04 7.69 7.65 3ibhA1 VAL 202 H -0.00 0.11 0.10 -0.55 8.24 7.90 3ibhA1 VAL 202 HA -0.06 0.11 0.62 -0.75 4.13 4.05 3ibhA1 VAL 202 HB 0.01 -0.03 0.08 -0.04 2.12 2.13 3ibhA1 VAL 202 HG13 -0.03 0.03 -0.09 -0.04 0.97 0.84 3ibhA1 VAL 202 HG23 -0.04 0.01 0.02 -0.04 0.95 0.89 3ibhA1 PRO 203 HA -0.02 0.05 0.35 -0.51 4.44 4.31 3ibhA1 PRO 203 HB2 -0.11 -0.10 -0.03 -0.04 2.28 2.00 3ibhA1 PRO 203 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 3ibhA1 PRO 203 HG2 -0.42 0.03 0.06 -0.04 2.03 1.67 3ibhA1 PRO 203 HG3 -0.05 0.10 0.08 -0.04 2.03 2.12 3ibhA1 PRO 203 HD2 -0.22 0.02 0.17 -0.04 3.68 3.61 3ibhA1 PRO 203 HD3 -0.12 0.30 0.31 -0.04 3.65 4.10 3ibhA1 GLU 204 H 0.01 0.14 0.15 -0.55 8.60 8.35 3ibhA1 GLU 204 HA 0.01 0.14 0.44 -0.75 4.29 4.13 3ibhA1 GLU 204 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 3ibhA1 GLU 204 HB3 0.02 -0.06 0.13 -0.04 1.99 2.04 3ibhA1 GLU 204 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 3ibhA1 GLU 204 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 3ibhA1 GLU 205 H 0.03 0.08 -0.16 -0.55 8.60 8.00 3ibhA1 GLU 205 HA 0.02 0.11 0.33 -0.75 4.29 4.00 3ibhA1 GLU 205 HB2 0.04 0.02 0.13 -0.04 2.09 2.25 3ibhA1 GLU 205 HB3 0.04 -0.00 0.07 -0.04 1.99 2.06 3ibhA1 GLU 205 HG2 0.12 0.05 -0.35 -0.04 2.34 2.11 3ibhA1 GLU 205 HG3 0.12 0.03 -0.05 -0.04 2.34 2.40 3ibhA1 CYS 206 H -0.01 0.43 -0.90 -0.55 8.50 7.47 3ibhA1 CYS 206 HA -0.01 0.09 0.69 -0.75 4.58 4.60 3ibhA1 CYS 206 HB2 -0.07 0.31 0.05 -0.04 2.97 3.22 3ibhA1 CYS 206 HB3 -0.06 -0.12 0.10 -0.04 2.97 2.86 3ibhA1 GLU 207 H 0.02 0.41 -0.21 -0.55 8.60 8.27 3ibhA1 GLU 207 HA 0.03 0.12 0.18 -0.75 4.29 3.87 3ibhA1 GLU 207 HB2 0.02 -0.00 0.05 -0.04 2.09 2.11 3ibhA1 GLU 207 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 3ibhA1 GLU 207 HG2 0.02 0.02 -0.05 -0.04 2.34 2.28 3ibhA1 GLU 207 HG3 0.02 0.00 0.02 -0.04 2.34 2.34 3ibhA1 ALA 208 H 0.02 0.13 -0.06 -0.55 8.40 7.93 3ibhA1 ALA 208 HA 0.05 0.11 0.45 -0.75 4.34 4.19 3ibhA1 ALA 208 HB3 -0.00 0.07 -0.13 -0.04 1.41 1.31 3ibhA1 LEU 209 H 0.02 0.07 -0.22 -0.55 8.37 7.68 3ibhA1 LEU 209 HA 0.07 0.07 0.42 -0.75 4.35 4.16 3ibhA1 LEU 209 HB2 -0.03 -0.03 -0.02 -0.04 1.64 1.52 3ibhA1 LEU 209 HB3 0.01 0.12 0.04 -0.04 1.64 1.77 3ibhA1 LEU 209 HG 0.07 0.01 -0.18 -0.04 1.64 1.50 3ibhA1 LEU 209 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 3ibhA1 LEU 209 HD23 -0.04 0.05 0.02 -0.04 0.89 0.88 3ibhA1 ARG 210 H 0.09 0.49 -0.19 -0.55 8.46 8.30 3ibhA1 ARG 210 HA 0.18 0.02 0.39 -0.75 4.34 4.18 3ibhA1 ARG 210 HB2 0.07 0.09 0.11 -0.04 1.90 2.12 3ibhA1 ARG 210 HB3 0.08 -0.05 -0.02 -0.04 1.80 1.77 3ibhA1 ARG 210 HG2 0.07 -0.07 -0.03 -0.04 1.67 1.59 3ibhA1 ARG 210 HG3 0.04 0.35 -0.00 -0.04 1.67 2.02 3ibhA1 ARG 210 HD2 0.03 0.04 -0.09 -0.04 3.22 3.16 3ibhA1 ARG 210 HD3 0.04 -0.06 -0.04 -0.04 3.22 3.12 3ibhA1 ALA 211 H 0.12 0.50 -0.18 -0.55 8.40 8.29 3ibhA1 ALA 211 HA 0.06 0.01 0.35 -0.75 4.34 4.00 3ibhA1 ALA 211 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 3ibhA1 TRP 212 H 0.31 0.62 -0.04 -0.55 7.97 8.31 3ibhA1 TRP 212 HA 0.00 0.01 0.41 -0.75 4.62 4.29 3ibhA1 TRP 212 HB2 -0.01 0.09 0.13 -0.04 3.23 3.40 3ibhA1 TRP 212 HB3 0.04 0.09 0.18 -0.04 3.23 3.49 3ibhA1 TRP 212 HD1 -0.04 0.36 0.08 -0.04 7.22 7.58 3ibhA1 TRP 212 HE1 0.19 -0.20 0.08 -0.04 10.20 10.22 3ibhA1 TRP 212 HE3 0.10 0.24 -0.04 -0.04 7.59 7.85 3ibhA1 TRP 212 HZ2 0.04 -0.15 0.11 -0.04 7.44 7.41 3ibhA1 TRP 212 HZ3 -0.07 0.03 -0.12 -0.04 7.13 6.93 3ibhA1 TRP 212 HH2 -0.02 -0.08 -0.11 -0.04 7.19 6.94 3ibhA1 TYR 213 H 0.47 0.50 -0.38 -0.55 8.29 8.32 3ibhA1 TYR 213 HA -0.65 -0.05 0.34 -0.75 4.56 3.45 3ibhA1 TYR 213 HB2 0.35 0.07 0.10 -0.04 3.06 3.53 3ibhA1 TYR 213 HB3 0.08 0.11 0.11 -0.04 2.98 3.25 3ibhA1 TYR 213 HD2 -0.15 -0.01 -0.01 -0.04 7.15 6.93 3ibhA1 TYR 213 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 3ibhA1 LYS 214 H 0.03 0.55 -0.04 -0.55 8.42 8.40 3ibhA1 LYS 214 HA -0.22 0.01 0.52 -0.75 4.32 3.87 3ibhA1 LYS 214 HB2 -0.02 0.15 0.20 -0.04 1.87 2.16 3ibhA1 LYS 214 HB3 -0.07 -0.04 -0.01 -0.04 1.79 1.63 3ibhA1 LYS 214 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.36 3ibhA1 LYS 214 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 3ibhA1 LYS 214 HD2 0.02 0.04 -0.06 -0.04 1.69 1.65 3ibhA1 LYS 214 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 3ibhA1 LYS 214 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 3ibhA1 LYS 214 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 3ibhA1 ARG 215 H -0.13 0.54 -0.15 -0.55 8.46 8.18 3ibhA1 ARG 215 HA -0.12 0.01 0.42 -0.75 4.34 3.90 3ibhA1 ARG 215 HB2 -0.17 0.17 0.21 -0.04 1.90 2.07 3ibhA1 ARG 215 HB3 -0.14 -0.07 -0.03 -0.04 1.80 1.52 3ibhA1 ARG 215 HG2 -0.06 -0.05 0.03 -0.04 1.67 1.55 3ibhA1 ARG 215 HG3 -0.05 0.05 -0.00 -0.04 1.67 1.64 3ibhA1 ARG 215 HD2 -0.07 -0.03 0.00 -0.04 3.22 3.08 3ibhA1 ARG 215 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 3ibhA1 MET 216 H -0.48 0.64 -0.01 -0.55 8.47 8.07 3ibhA1 MET 216 HA -0.25 -0.06 0.45 -0.75 4.52 3.90 3ibhA1 MET 216 HB2 -0.59 0.17 0.18 -0.04 2.15 1.88 3ibhA1 MET 216 HB3 -0.31 -0.10 0.04 -0.04 2.03 1.61 3ibhA1 MET 216 HG2 -1.76 0.36 0.04 -0.04 2.63 1.23 3ibhA1 MET 216 HG3 -2.00 -0.09 -0.01 -0.04 2.56 0.42 3ibhA1 MET 216 HE3 -0.07 0.03 -0.01 -0.04 2.10 2.01 3ibhA1 GLN 217 H -0.40 0.60 -0.19 -0.55 8.47 7.93 3ibhA1 GLN 217 HA -0.23 -0.03 0.34 -0.75 4.36 3.69 3ibhA1 GLN 217 HB2 -0.32 0.13 0.13 -0.04 2.15 2.04 3ibhA1 GLN 217 HB3 -0.23 -0.04 0.06 -0.04 2.02 1.78 3ibhA1 GLN 217 HG2 -0.36 -0.04 -0.02 -0.04 2.40 1.93 3ibhA1 GLN 217 HG3 -0.88 0.06 0.01 -0.04 2.39 1.54 3ibhA1 GLN 217 HE21 -0.27 -0.06 -0.07 -0.04 6.97 6.54 3ibhA1 GLN 217 HE22 -0.46 0.08 -0.09 -0.04 7.69 7.17 3ibhA1 GLN 218 H -0.18 0.35 -0.55 -0.55 8.47 7.54 3ibhA1 GLN 218 HA -0.11 0.10 0.75 -0.75 4.36 4.36 3ibhA1 GLN 218 HB2 -0.11 0.16 0.15 -0.04 2.15 2.32 3ibhA1 GLN 218 HB3 -0.08 -0.10 0.07 -0.04 2.02 1.86 3ibhA1 GLN 218 HG2 -0.11 0.18 -0.02 -0.04 2.40 2.41 3ibhA1 GLN 218 HG3 -0.08 -0.09 0.00 -0.04 2.39 2.19 3ibhA1 GLN 218 HE21 -0.07 -0.04 -0.05 -0.04 6.97 6.77 3ibhA1 GLN 218 HE22 -0.10 0.03 -0.17 -0.04 7.69 7.41 3ibhA1 ARG 219 H -0.16 0.42 -0.09 -0.55 8.46 8.08 3ibhA1 ARG 219 HA -0.14 0.08 0.49 -0.75 4.34 4.03 3ibhA1 ARG 219 HB2 -0.18 0.10 0.20 -0.04 1.90 1.99 3ibhA1 ARG 219 HB3 -0.24 -0.14 0.08 -0.04 1.80 1.46 3ibhA1 ARG 219 HG2 -0.23 0.00 0.07 -0.04 1.67 1.47 3ibhA1 ARG 219 HG3 -0.19 0.15 0.15 -0.04 1.67 1.74 3ibhA1 ARG 219 HD2 -0.40 -0.03 0.03 -0.04 3.22 2.79 3ibhA1 ARG 219 HD3 -0.44 -0.03 0.06 -0.04 3.22 2.77 3ibhA1 PRO 220 HA -0.06 0.12 0.44 -0.51 4.44 4.43 3ibhA1 PRO 220 HB2 -0.06 -0.01 0.07 -0.04 2.28 2.24 3ibhA1 PRO 220 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 3ibhA1 PRO 220 HG2 -0.07 0.03 0.11 -0.04 2.03 2.07 3ibhA1 PRO 220 HG3 -0.06 0.08 0.12 -0.04 2.03 2.13 3ibhA1 PRO 220 HD2 -0.12 0.03 0.25 -0.04 3.68 3.80 3ibhA1 PRO 220 HD3 -0.09 0.27 0.26 -0.04 3.65 4.05 3ibhA1 SER 221 H -0.09 0.12 -0.19 -0.55 8.46 7.75 3ibhA1 SER 221 HA -0.03 0.05 0.30 -0.75 4.49 4.06 3ibhA1 SER 221 HB2 0.01 0.06 0.08 -0.04 3.95 4.06 3ibhA1 SER 221 HB3 -0.04 0.01 -0.03 -0.04 3.93 3.84 3ibhA1 VAL 222 H -0.08 0.16 -0.35 -0.55 8.24 7.42 3ibhA1 VAL 222 HA -0.02 0.03 0.47 -0.75 4.13 3.85 3ibhA1 VAL 222 HB -0.10 0.28 0.10 -0.04 2.12 2.35 3ibhA1 VAL 222 HG13 -0.09 -0.02 -0.20 -0.04 0.97 0.63 3ibhA1 VAL 222 HG23 0.00 -0.06 -0.06 -0.04 0.95 0.80 3ibhA1 LYS 223 H -0.08 0.67 -0.07 -0.55 8.42 8.38 3ibhA1 LYS 223 HA -0.08 0.03 0.29 -0.75 4.32 3.80 3ibhA1 LYS 223 HB2 -0.09 0.30 0.05 -0.04 1.87 2.09 3ibhA1 LYS 223 HB3 -0.07 -0.05 0.00 -0.04 1.79 1.63 3ibhA1 LYS 223 HG2 -0.05 -0.08 -0.14 -0.04 1.46 1.14 3ibhA1 LYS 223 HG3 -0.06 0.01 -0.14 -0.04 1.46 1.23 3ibhA1 LYS 223 HD2 -0.05 -0.09 -0.03 -0.04 1.69 1.48 3ibhA1 LYS 223 HD3 -0.07 0.01 0.01 -0.04 1.68 1.59 3ibhA1 LYS 223 HE2 -0.06 -0.10 0.01 -0.04 2.99 2.80 3ibhA1 LYS 223 HE3 -0.08 0.14 0.08 -0.04 2.99 3.09 3ibhA1 LYS 224 H -0.05 0.49 -0.14 -0.55 8.42 8.16 3ibhA1 LYS 224 HA -0.04 0.02 0.37 -0.75 4.32 3.92 3ibhA1 LYS 224 HB2 -0.03 -0.08 0.04 -0.04 1.87 1.77 3ibhA1 LYS 224 HB3 -0.04 0.19 0.11 -0.04 1.79 2.01 3ibhA1 LYS 224 HG2 -0.03 0.11 -0.21 -0.04 1.46 1.28 3ibhA1 LYS 224 HG3 -0.03 -0.06 -0.16 -0.04 1.46 1.17 3ibhA1 LYS 224 HD2 -0.02 0.08 0.02 -0.04 1.69 1.72 3ibhA1 LYS 224 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 3ibhA1 LYS 224 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 3ibhA1 LYS 224 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 3ibhA1 LEU 225 H -0.04 0.19 -0.31 -0.55 8.37 7.67 3ibhA1 LEU 225 HA -0.05 -0.06 0.28 -0.75 4.35 3.77 3ibhA1 LEU 225 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.67 3ibhA1 LEU 225 HB3 -0.03 0.15 0.14 -0.04 1.64 1.86 3ibhA1 LEU 225 HG -0.04 0.02 -0.18 -0.04 1.64 1.40 3ibhA1 LEU 225 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.82 3ibhA1 LEU 225 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 3ibhA1 LEU 226 H -0.04 0.40 -0.32 -0.55 8.37 7.87 3ibhA1 LEU 226 HA -0.03 0.04 0.26 -0.75 4.35 3.87 3ibhA1 LEU 226 HB2 -0.06 0.12 0.06 -0.04 1.64 1.72 3ibhA1 LEU 226 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.53 3ibhA1 LEU 226 HG -0.04 0.11 -0.02 -0.04 1.64 1.65 3ibhA1 LEU 226 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.74 3ibhA1 LEU 226 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75