============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 26 1.000 -6.601 -5.464 10.309 -99.200 -91.000 TYR 33 0.840 -18.422 3.876 -4.838 -99.200 -91.000 PHE 45 1.000 -7.729 2.026 -2.705 -99.200 -91.000 PHE 76 1.000 -24.978 -0.727 -4.988 -99.200 -91.000 TYR 80 0.840 -21.463 -5.257 -5.681 -99.200 -91.000 PHE 81 1.000 -15.612 -8.861 -9.745 -99.200 -91.000 TYR 106 0.840 17.663 8.421 0.909 -99.200 -91.000 HIS 108 0.900 14.070 1.555 5.568 -99.200 -91.000 TYR 112 0.840 15.327 -11.408 7.702 -99.200 -91.000 PHE 121 1.000 22.568 -1.373 4.719 -99.200 -91.000 PHE 128 1.000 17.620 -4.264 -10.157 -99.200 -91.000 TYR 137 0.840 27.586 2.943 2.227 -99.200 -91.000 TYR 150 0.840 15.969 -10.156 -7.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ib8A1 GLY 1 HA2 0.01 -0.07 0.20 -0.51 4.01 3.64 1ib8A1 GLY 1 HA3 0.01 -0.03 0.14 -0.51 4.01 3.62 1ib8A1 SER 2 H 0.01 0.25 0.13 -0.55 8.46 8.30 1ib8A1 SER 2 HA 0.01 0.06 0.38 -0.75 4.49 4.18 1ib8A1 SER 2 HB2 0.00 0.11 -0.45 -0.04 3.95 3.57 1ib8A1 SER 2 HB3 0.01 0.02 -0.05 -0.04 3.93 3.87 1ib8A1 GLY 3 H 0.01 0.09 0.13 -0.55 8.43 8.12 1ib8A1 GLY 3 HA2 0.01 0.10 0.48 -0.51 4.01 4.08 1ib8A1 GLY 3 HA3 0.01 -0.02 0.38 -0.51 4.01 3.86 1ib8A1 VAL 4 H 0.01 0.01 0.07 -0.55 8.24 7.78 1ib8A1 VAL 4 HA 0.01 0.10 0.45 -0.75 4.13 3.94 1ib8A1 VAL 4 HB 0.01 0.02 0.09 -0.04 2.12 2.19 1ib8A1 VAL 4 HG13 0.01 -0.00 0.00 -0.04 0.97 0.93 1ib8A1 VAL 4 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1ib8A1 ASP 5 H 0.01 0.22 0.11 -0.55 8.40 8.20 1ib8A1 ASP 5 HA 0.01 0.02 0.41 -0.75 4.63 4.31 1ib8A1 ASP 5 HB2 0.01 0.22 -0.45 -0.04 2.71 2.45 1ib8A1 ASP 5 HB3 0.02 -0.29 -0.06 -0.04 2.70 2.32 1ib8A1 ALA 6 H 0.00 0.17 0.13 -0.55 8.40 8.16 1ib8A1 ALA 6 HA 0.03 0.25 0.60 -0.75 4.34 4.47 1ib8A1 ALA 6 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1ib8A1 ILE 7 H -0.05 0.09 0.06 -0.55 8.25 7.80 1ib8A1 ILE 7 HA -0.31 0.13 0.36 -0.75 4.18 3.61 1ib8A1 ILE 7 HB -0.03 -0.05 0.13 -0.04 1.89 1.91 1ib8A1 ILE 7 HG12 -0.41 0.04 0.03 -0.04 1.49 1.11 1ib8A1 ILE 7 HG13 -0.19 -0.03 0.05 -0.04 1.21 1.00 1ib8A1 ILE 7 HG23 0.16 0.02 -0.16 -0.04 0.93 0.90 1ib8A1 ILE 7 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.83 1ib8A1 ALA 8 H 0.03 0.07 -0.25 -0.55 8.40 7.71 1ib8A1 ALA 8 HA 0.12 0.08 0.41 -0.75 4.34 4.20 1ib8A1 ALA 8 HB3 0.04 0.04 0.01 -0.04 1.41 1.47 1ib8A1 THR 9 H 0.04 0.15 -0.45 -0.55 8.28 7.46 1ib8A1 THR 9 HA 0.04 -0.01 0.41 -0.75 4.39 4.09 1ib8A1 THR 9 HB 0.03 0.01 0.36 -0.04 4.32 4.69 1ib8A1 THR 9 HG23 0.03 0.01 -0.09 -0.04 1.22 1.13 1ib8A1 ILE 10 H 0.06 0.50 -0.33 -0.55 8.25 7.93 1ib8A1 ILE 10 HA 0.10 0.09 0.46 -0.75 4.18 4.08 1ib8A1 ILE 10 HB -0.00 0.15 0.16 -0.04 1.89 2.16 1ib8A1 ILE 10 HG12 0.32 0.02 0.01 -0.04 1.49 1.79 1ib8A1 ILE 10 HG13 0.10 0.13 0.03 -0.04 1.21 1.42 1ib8A1 ILE 10 HG23 0.19 -0.02 -0.10 -0.04 0.93 0.96 1ib8A1 ILE 10 HD13 -0.37 -0.09 -0.25 -0.04 0.88 0.13 1ib8A1 VAL 11 H 0.21 0.37 -0.14 -0.55 8.24 8.13 1ib8A1 VAL 11 HA 0.15 0.01 0.35 -0.75 4.13 3.89 1ib8A1 VAL 11 HB 0.10 0.15 0.18 -0.04 2.12 2.50 1ib8A1 VAL 11 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 1ib8A1 VAL 11 HG23 0.14 0.04 0.05 -0.04 0.95 1.14 1ib8A1 GLU 12 H 0.08 0.41 -0.20 -0.55 8.60 8.34 1ib8A1 GLU 12 HA 0.04 0.01 0.39 -0.75 4.29 3.98 1ib8A1 GLU 12 HB2 0.04 0.08 0.15 -0.04 2.09 2.32 1ib8A1 GLU 12 HB3 0.03 0.08 0.03 -0.04 1.99 2.09 1ib8A1 GLU 12 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1ib8A1 GLU 12 HG3 0.03 -0.03 0.05 -0.04 2.34 2.34 1ib8A1 LEU 13 H 0.06 0.45 -0.16 -0.55 8.37 8.17 1ib8A1 LEU 13 HA 0.03 0.03 0.44 -0.75 4.35 4.10 1ib8A1 LEU 13 HB2 0.05 0.10 0.19 -0.04 1.64 1.94 1ib8A1 LEU 13 HB3 0.03 0.01 -0.05 -0.04 1.64 1.60 1ib8A1 LEU 13 HG 0.02 -0.09 -0.00 -0.04 1.64 1.53 1ib8A1 LEU 13 HD13 0.02 0.09 -0.11 -0.04 0.93 0.88 1ib8A1 LEU 13 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1ib8A1 VAL 14 H 0.08 0.77 0.03 -0.55 8.24 8.57 1ib8A1 VAL 14 HA 0.06 0.08 0.33 -0.75 4.13 3.85 1ib8A1 VAL 14 HB 0.14 0.23 0.11 -0.04 2.12 2.56 1ib8A1 VAL 14 HG13 0.07 0.02 -0.14 -0.04 0.97 0.87 1ib8A1 VAL 14 HG23 0.11 -0.02 -0.00 -0.04 0.95 1.00 1ib8A1 ARG 15 H 0.05 0.45 -0.53 -0.55 8.46 7.88 1ib8A1 ARG 15 HA 0.03 0.00 0.53 -0.75 4.34 4.15 1ib8A1 ARG 15 HB2 0.03 -0.00 0.09 -0.04 1.90 1.98 1ib8A1 ARG 15 HB3 0.03 0.16 0.18 -0.04 1.80 2.13 1ib8A1 ARG 15 HG2 0.02 0.01 -0.15 -0.04 1.67 1.51 1ib8A1 ARG 15 HG3 0.02 -0.07 0.02 -0.04 1.67 1.60 1ib8A1 ARG 15 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.15 1ib8A1 ARG 15 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1ib8A1 GLU 16 H 0.03 0.57 0.04 -0.55 8.60 8.69 1ib8A1 GLU 16 HA 0.02 -0.04 0.45 -0.75 4.29 3.97 1ib8A1 GLU 16 HB2 0.02 0.16 0.22 -0.04 2.09 2.45 1ib8A1 GLU 16 HB3 0.02 0.05 0.08 -0.04 1.99 2.10 1ib8A1 GLU 16 HG2 0.01 -0.02 0.17 -0.04 2.34 2.47 1ib8A1 GLU 16 HG3 0.01 -0.06 0.09 -0.04 2.34 2.34 1ib8A1 VAL 17 H 0.03 0.25 -0.69 -0.55 8.24 7.28 1ib8A1 VAL 17 HA 0.02 0.16 0.82 -0.75 4.13 4.37 1ib8A1 VAL 17 HB 0.02 0.10 -0.05 -0.04 2.12 2.14 1ib8A1 VAL 17 HG13 0.03 0.07 -0.16 -0.04 0.97 0.87 1ib8A1 VAL 17 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 1ib8A1 VAL 18 H 0.03 0.23 -0.18 -0.55 8.24 7.77 1ib8A1 VAL 18 HA 0.02 0.07 0.51 -0.75 4.13 3.98 1ib8A1 VAL 18 HB 0.04 0.33 0.24 -0.04 2.12 2.68 1ib8A1 VAL 18 HG13 0.03 -0.00 -0.03 -0.04 0.97 0.93 1ib8A1 VAL 18 HG23 0.03 -0.05 0.01 -0.04 0.95 0.91 1ib8A1 GLU 19 H 0.02 0.35 -0.10 -0.55 8.60 8.33 1ib8A1 GLU 19 HA 0.03 -0.04 0.47 -0.75 4.29 3.99 1ib8A1 GLU 19 HB2 0.02 0.14 0.13 -0.04 2.09 2.34 1ib8A1 GLU 19 HB3 0.02 0.00 -0.02 -0.04 1.99 1.94 1ib8A1 GLU 19 HG2 0.02 -0.07 0.06 -0.04 2.34 2.31 1ib8A1 GLU 19 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1ib8A1 PRO 20 HA 0.02 0.03 0.37 -0.51 4.44 4.35 1ib8A1 PRO 20 HB2 0.01 0.02 0.21 -0.04 2.28 2.48 1ib8A1 PRO 20 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 1ib8A1 PRO 20 HG2 0.01 0.08 0.06 -0.04 2.03 2.14 1ib8A1 PRO 20 HG3 0.01 0.10 0.15 -0.04 2.03 2.25 1ib8A1 PRO 20 HD2 0.02 -0.09 -0.55 -0.04 3.68 3.02 1ib8A1 PRO 20 HD3 0.02 0.05 0.04 -0.04 3.65 3.71 1ib8A1 VAL 21 H 0.02 0.47 -0.28 -0.55 8.24 7.90 1ib8A1 VAL 21 HA 0.01 0.06 0.49 -0.75 4.13 3.94 1ib8A1 VAL 21 HB 0.02 0.06 -0.15 -0.04 2.12 2.01 1ib8A1 VAL 21 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.72 1ib8A1 VAL 21 HG23 0.01 0.02 -0.03 -0.04 0.95 0.91 1ib8A1 ILE 22 H 0.03 0.36 0.12 -0.55 8.25 8.20 1ib8A1 ILE 22 HA 0.04 0.07 0.47 -0.75 4.18 3.99 1ib8A1 ILE 22 HB 0.05 0.06 0.21 -0.04 1.89 2.17 1ib8A1 ILE 22 HG12 -0.01 -0.08 0.01 -0.04 1.49 1.36 1ib8A1 ILE 22 HG13 0.00 0.02 -0.01 -0.04 1.21 1.18 1ib8A1 ILE 22 HG23 0.14 -0.05 -0.15 -0.04 0.93 0.82 1ib8A1 ILE 22 HD13 0.01 0.02 -0.00 -0.04 0.88 0.86 1ib8A1 GLU 23 H 0.04 0.18 0.11 -0.55 8.60 8.38 1ib8A1 GLU 23 HA 0.03 -0.04 0.35 -0.75 4.29 3.88 1ib8A1 GLU 23 HB2 0.03 0.17 -0.39 -0.04 2.09 1.86 1ib8A1 GLU 23 HB3 0.03 -0.06 0.21 -0.04 1.99 2.12 1ib8A1 GLU 23 HG2 0.02 0.11 0.07 -0.04 2.34 2.50 1ib8A1 GLU 23 HG3 0.02 0.00 -0.09 -0.04 2.34 2.23 1ib8A1 ALA 24 H 0.06 0.02 -0.19 -0.55 8.40 7.75 1ib8A1 ALA 24 HA 0.06 0.02 -0.24 -0.75 4.34 3.43 1ib8A1 ALA 24 HB3 0.01 0.00 -0.15 -0.04 1.41 1.23 1ib8A1 PRO 25 HA -0.05 0.10 0.32 -0.51 4.44 4.29 1ib8A1 PRO 25 HB2 -0.28 -0.04 -0.01 -0.04 2.28 1.91 1ib8A1 PRO 25 HB3 -0.12 0.05 0.11 -0.04 2.02 2.02 1ib8A1 PRO 25 HG2 -0.66 -0.06 0.08 -0.04 2.03 1.35 1ib8A1 PRO 25 HG3 -0.18 0.03 0.10 -0.04 2.03 1.93 1ib8A1 PRO 25 HD2 0.14 0.14 0.32 -0.04 3.68 4.23 1ib8A1 PRO 25 HD3 0.00 0.12 0.22 -0.04 3.65 3.96 1ib8A1 PHE 26 H 0.08 0.24 -0.16 -0.55 8.34 7.95 1ib8A1 PHE 26 HA 0.01 0.06 0.48 -0.75 4.62 4.41 1ib8A1 PHE 26 HB2 0.01 0.05 0.05 -0.04 3.15 3.21 1ib8A1 PHE 26 HB3 0.01 0.03 -0.06 -0.04 3.06 2.99 1ib8A1 PHE 26 HD2 0.01 0.08 -0.09 -0.04 7.28 7.23 1ib8A1 PHE 26 HE2 0.00 -0.04 -0.01 -0.04 7.38 7.29 1ib8A1 PHE 26 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.24 1ib8A1 GLU 27 H 0.06 0.34 0.40 -0.55 8.60 8.85 1ib8A1 GLU 27 HA 0.06 0.07 0.69 -0.75 4.29 4.35 1ib8A1 GLU 27 HB2 0.03 0.00 0.12 -0.04 2.09 2.20 1ib8A1 GLU 27 HB3 0.04 0.06 -0.06 -0.04 1.99 1.98 1ib8A1 GLU 27 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1ib8A1 GLU 27 HG3 0.01 0.10 -0.00 -0.04 2.34 2.41 1ib8A1 LEU 28 H 0.05 0.15 0.17 -0.55 8.37 8.19 1ib8A1 LEU 28 HA 0.07 0.04 0.66 -0.75 4.35 4.36 1ib8A1 LEU 28 HB2 0.04 0.00 0.10 -0.04 1.64 1.74 1ib8A1 LEU 28 HB3 0.05 0.04 -0.02 -0.04 1.64 1.67 1ib8A1 LEU 28 HG 0.04 0.04 -0.04 -0.04 1.64 1.63 1ib8A1 LEU 28 HD13 0.06 -0.01 -0.18 -0.04 0.93 0.75 1ib8A1 LEU 28 HD23 0.04 0.03 0.02 -0.04 0.89 0.94 1ib8A1 VAL 29 H 0.09 0.51 0.55 -0.55 8.24 8.83 1ib8A1 VAL 29 HA 0.04 0.11 0.69 -0.75 4.13 4.22 1ib8A1 VAL 29 HB 0.16 0.04 -0.14 -0.04 2.12 2.14 1ib8A1 VAL 29 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.84 1ib8A1 VAL 29 HG23 0.09 -0.03 -0.28 -0.04 0.95 0.68 1ib8A1 ASP 30 H 0.12 0.64 0.39 -0.55 8.40 8.99 1ib8A1 ASP 30 HA 0.00 0.10 0.37 -0.75 4.63 4.35 1ib8A1 ASP 30 HB2 -0.08 0.04 -0.47 -0.04 2.71 2.16 1ib8A1 ASP 30 HB3 -0.17 -0.04 -0.07 -0.04 2.70 2.38 1ib8A1 ILE 31 H -0.04 0.26 0.19 -0.55 8.25 8.11 1ib8A1 ILE 31 HA 0.12 0.26 0.87 -0.75 4.18 4.68 1ib8A1 ILE 31 HB 0.05 0.05 -0.01 -0.04 1.89 1.94 1ib8A1 ILE 31 HG12 -0.13 -0.04 -0.25 -0.04 1.49 1.03 1ib8A1 ILE 31 HG13 -0.10 0.01 -0.06 -0.04 1.21 1.02 1ib8A1 ILE 31 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.85 1ib8A1 ILE 31 HD13 0.09 -0.00 -0.11 -0.04 0.88 0.82 1ib8A1 GLU 32 H -0.04 0.45 0.29 -0.55 8.60 8.75 1ib8A1 GLU 32 HA -0.60 0.13 0.65 -0.75 4.29 3.72 1ib8A1 GLU 32 HB2 -0.08 -0.01 -0.07 -0.04 2.09 1.88 1ib8A1 GLU 32 HB3 -0.12 0.01 0.13 -0.04 1.99 1.97 1ib8A1 GLU 32 HG2 -0.17 0.04 0.17 -0.04 2.34 2.34 1ib8A1 GLU 32 HG3 -0.16 -0.03 -0.40 -0.04 2.34 1.72 1ib8A1 TYR 33 H -0.21 0.19 0.21 -0.55 8.29 7.94 1ib8A1 TYR 33 HA 0.06 0.36 1.16 -0.75 4.56 5.38 1ib8A1 TYR 33 HB2 -0.00 -0.05 -0.01 -0.04 3.06 2.95 1ib8A1 TYR 33 HB3 0.00 0.08 0.03 -0.04 2.98 3.05 1ib8A1 TYR 33 HD2 0.01 0.02 -0.06 -0.04 7.15 7.08 1ib8A1 TYR 33 HE2 0.02 0.05 -0.11 -0.04 6.85 6.77 1ib8A1 GLY 34 H 0.15 0.75 0.36 -0.55 8.43 9.14 1ib8A1 GLY 34 HA2 0.07 0.20 0.94 -0.51 4.01 4.72 1ib8A1 GLY 34 HA3 0.07 0.02 0.27 -0.51 4.01 3.86 1ib8A1 LYS 35 H 0.03 0.21 0.12 -0.55 8.42 8.23 1ib8A1 LYS 35 HA 0.02 0.18 0.93 -0.75 4.32 4.70 1ib8A1 LYS 35 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 1ib8A1 LYS 35 HB3 0.01 0.03 -0.05 -0.04 1.79 1.74 1ib8A1 LYS 35 HG2 0.03 -0.01 -0.35 -0.04 1.46 1.09 1ib8A1 LYS 35 HG3 0.02 0.03 -0.02 -0.04 1.46 1.44 1ib8A1 LYS 35 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 1ib8A1 LYS 35 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 1ib8A1 LYS 35 HE2 0.00 0.00 -0.11 -0.04 2.99 2.84 1ib8A1 LYS 35 HE3 0.01 0.00 -0.09 -0.04 2.99 2.88 1ib8A1 ILE 36 H -0.00 0.51 0.13 -0.55 8.25 8.33 1ib8A1 ILE 36 HA -0.03 0.19 0.95 -0.75 4.18 4.54 1ib8A1 ILE 36 HB -0.10 -0.00 0.04 -0.04 1.89 1.79 1ib8A1 ILE 36 HG12 -0.01 0.00 0.11 -0.04 1.49 1.55 1ib8A1 ILE 36 HG13 -0.08 -0.06 0.27 -0.04 1.21 1.30 1ib8A1 ILE 36 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1ib8A1 ILE 36 HD13 -0.15 -0.02 -0.08 -0.04 0.88 0.59 1ib8A1 GLY 37 H -0.02 0.25 -0.01 -0.55 8.43 8.10 1ib8A1 GLY 37 HA2 -0.02 0.05 0.38 -0.51 4.01 3.91 1ib8A1 GLY 37 HA3 -0.04 0.06 0.41 -0.51 4.01 3.94 1ib8A1 SER 38 H -0.04 0.47 0.36 -0.55 8.46 8.71 1ib8A1 SER 38 HA -0.00 0.11 0.51 -0.75 4.49 4.35 1ib8A1 SER 38 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.95 1ib8A1 SER 38 HB3 0.00 -0.01 0.19 -0.04 3.93 4.07 1ib8A1 ASP 39 H -0.01 0.22 -0.03 -0.55 8.40 8.04 1ib8A1 ASP 39 HA 0.05 0.36 0.69 -0.75 4.63 4.97 1ib8A1 ASP 39 HB2 -0.04 -0.02 -0.22 -0.04 2.71 2.38 1ib8A1 ASP 39 HB3 -0.03 -0.05 -0.09 -0.04 2.70 2.48 1ib8A1 MET 40 H 0.08 0.48 0.29 -0.55 8.47 8.78 1ib8A1 MET 40 HA 0.05 0.22 0.75 -0.75 4.52 4.78 1ib8A1 MET 40 HB2 0.01 0.01 0.28 -0.04 2.15 2.40 1ib8A1 MET 40 HB3 -0.04 0.04 0.06 -0.04 2.03 2.06 1ib8A1 MET 40 HG2 -0.02 0.05 0.01 -0.04 2.63 2.62 1ib8A1 MET 40 HG3 -0.04 -0.00 0.03 -0.04 2.56 2.50 1ib8A1 MET 40 HE3 -0.16 0.00 -0.07 -0.04 2.10 1.84 1ib8A1 ILE 41 H 0.09 0.44 0.37 -0.55 8.25 8.60 1ib8A1 ILE 41 HA 0.18 0.16 0.60 -0.75 4.18 4.37 1ib8A1 ILE 41 HB 0.06 0.01 0.01 -0.04 1.89 1.93 1ib8A1 ILE 41 HG12 0.19 -0.00 -0.23 -0.04 1.49 1.41 1ib8A1 ILE 41 HG13 0.12 -0.02 -0.14 -0.04 1.21 1.14 1ib8A1 ILE 41 HG23 0.09 -0.04 -0.16 -0.04 0.93 0.78 1ib8A1 ILE 41 HD13 0.08 0.00 -0.26 -0.04 0.88 0.66 1ib8A1 LEU 42 H 0.16 0.38 0.27 -0.55 8.37 8.64 1ib8A1 LEU 42 HA 0.25 0.22 1.08 -0.75 4.35 5.14 1ib8A1 LEU 42 HB2 0.30 0.16 0.18 -0.04 1.64 2.24 1ib8A1 LEU 42 HB3 0.19 -0.14 0.18 -0.04 1.64 1.82 1ib8A1 LEU 42 HG 0.37 0.07 0.04 -0.04 1.64 2.08 1ib8A1 LEU 42 HD13 0.32 0.00 -0.06 -0.04 0.93 1.15 1ib8A1 LEU 42 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.92 1ib8A1 SER 43 H 0.10 0.69 0.30 -0.55 8.46 9.01 1ib8A1 SER 43 HA -0.02 0.45 1.11 -0.75 4.49 5.27 1ib8A1 SER 43 HB2 0.30 -0.02 0.05 -0.04 3.95 4.24 1ib8A1 SER 43 HB3 -0.10 -0.01 -0.10 -0.04 3.93 3.69 1ib8A1 ILE 44 H -0.03 0.49 0.25 -0.55 8.25 8.40 1ib8A1 ILE 44 HA 0.12 0.16 0.96 -0.75 4.18 4.66 1ib8A1 ILE 44 HB 0.04 0.01 0.05 -0.04 1.89 1.95 1ib8A1 ILE 44 HG12 0.04 -0.05 -0.26 -0.04 1.49 1.18 1ib8A1 ILE 44 HG13 0.06 0.07 0.01 -0.04 1.21 1.31 1ib8A1 ILE 44 HG23 -0.02 0.01 0.12 -0.04 0.93 0.99 1ib8A1 ILE 44 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 1ib8A1 PHE 45 H 0.40 0.60 0.36 -0.55 8.34 9.15 1ib8A1 PHE 45 HA 0.01 0.39 0.85 -0.75 4.62 5.12 1ib8A1 PHE 45 HB2 -0.01 -0.05 0.13 -0.04 3.15 3.19 1ib8A1 PHE 45 HB3 0.01 -0.03 -0.03 -0.04 3.06 2.96 1ib8A1 PHE 45 HD2 -0.01 0.08 -0.16 -0.04 7.28 7.16 1ib8A1 PHE 45 HE2 -0.01 0.00 -0.13 -0.04 7.38 7.21 1ib8A1 PHE 45 HZ -0.00 -0.02 -0.14 -0.04 7.32 7.12 1ib8A1 VAL 46 H 0.04 0.49 0.38 -0.55 8.24 8.61 1ib8A1 VAL 46 HA 0.10 -0.02 1.14 -0.75 4.13 4.59 1ib8A1 VAL 46 HB 0.12 0.07 -0.10 -0.04 2.12 2.17 1ib8A1 VAL 46 HG13 0.05 0.00 -0.23 -0.04 0.97 0.75 1ib8A1 VAL 46 HG23 0.01 0.00 -0.07 -0.04 0.95 0.85 1ib8A1 ASP 47 H 0.09 0.83 0.32 -0.55 8.40 9.09 1ib8A1 ASP 47 HA 0.07 0.06 1.00 -0.75 4.63 5.01 1ib8A1 ASP 47 HB2 0.06 -0.03 0.01 -0.04 2.71 2.70 1ib8A1 ASP 47 HB3 0.05 0.07 -0.01 -0.04 2.70 2.76 1ib8A1 LYS 48 H 0.04 0.18 0.17 -0.55 8.42 8.25 1ib8A1 LYS 48 HA -0.04 0.24 0.89 -0.75 4.32 4.66 1ib8A1 LYS 48 HB2 0.05 -0.03 -0.09 -0.04 1.87 1.75 1ib8A1 LYS 48 HB3 -0.04 -0.13 -0.14 -0.04 1.79 1.44 1ib8A1 LYS 48 HG2 -0.33 0.11 0.02 -0.04 1.46 1.21 1ib8A1 LYS 48 HG3 0.18 0.02 -0.16 -0.04 1.46 1.46 1ib8A1 LYS 48 HD2 0.18 -0.06 0.00 -0.04 1.69 1.78 1ib8A1 LYS 48 HD3 -0.05 -0.15 -0.06 -0.04 1.68 1.39 1ib8A1 LYS 48 HE2 -0.59 0.09 -0.03 -0.04 2.99 2.41 1ib8A1 LYS 48 HE3 -1.00 0.04 -0.02 -0.04 2.99 1.97 1ib8A1 PRO 49 HA -0.03 0.12 0.41 -0.51 4.44 4.43 1ib8A1 PRO 49 HB2 -0.05 0.07 -0.02 -0.04 2.28 2.24 1ib8A1 PRO 49 HB3 -0.05 0.07 0.10 -0.04 2.02 2.09 1ib8A1 PRO 49 HG2 -0.10 -0.04 0.05 -0.04 2.03 1.90 1ib8A1 PRO 49 HG3 -0.12 0.09 0.06 -0.04 2.03 2.02 1ib8A1 PRO 49 HD2 -0.18 0.01 0.15 -0.04 3.68 3.61 1ib8A1 PRO 49 HD3 -0.13 0.27 0.12 -0.04 3.65 3.87 1ib8A1 GLU 50 H -0.05 0.04 -0.23 -0.55 8.60 7.81 1ib8A1 GLU 50 HA -0.01 0.07 0.32 -0.75 4.29 3.92 1ib8A1 GLU 50 HB2 -0.02 0.28 0.19 -0.04 2.09 2.50 1ib8A1 GLU 50 HB3 -0.02 -0.07 -0.08 -0.04 1.99 1.78 1ib8A1 GLU 50 HG2 -0.01 0.01 -0.14 -0.04 2.34 2.16 1ib8A1 GLU 50 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 1ib8A1 GLY 51 H 0.00 0.18 -0.06 -0.55 8.43 8.01 1ib8A1 GLY 51 HA2 0.01 0.09 0.35 -0.51 4.01 3.96 1ib8A1 GLY 51 HA3 -0.00 0.04 0.62 -0.51 4.01 4.16 1ib8A1 ILE 52 H 0.03 0.10 0.06 -0.55 8.25 7.89 1ib8A1 ILE 52 HA 0.16 0.00 0.35 -0.75 4.18 3.94 1ib8A1 ILE 52 HB 0.07 -0.08 -0.32 -0.04 1.89 1.52 1ib8A1 ILE 52 HG12 0.24 -0.09 0.09 -0.04 1.49 1.69 1ib8A1 ILE 52 HG13 0.26 0.04 -0.09 -0.04 1.21 1.38 1ib8A1 ILE 52 HG23 0.05 0.06 -0.06 -0.04 0.93 0.94 1ib8A1 ILE 52 HD13 0.09 0.02 -0.06 -0.04 0.88 0.89 1ib8A1 THR 53 H 0.07 0.21 0.23 -0.55 8.28 8.24 1ib8A1 THR 53 HA 0.03 0.19 0.37 -0.75 4.39 4.23 1ib8A1 THR 53 HB 0.02 -0.24 0.17 -0.04 4.32 4.24 1ib8A1 THR 53 HG23 0.02 0.04 0.17 -0.04 1.22 1.41 1ib8A1 LEU 54 H 0.01 0.27 0.19 -0.55 8.37 8.29 1ib8A1 LEU 54 HA -0.01 0.14 0.51 -0.75 4.35 4.24 1ib8A1 LEU 54 HB2 0.00 0.03 0.18 -0.04 1.64 1.81 1ib8A1 LEU 54 HB3 -0.00 0.05 0.03 -0.04 1.64 1.68 1ib8A1 LEU 54 HG -0.01 -0.01 0.14 -0.04 1.64 1.73 1ib8A1 LEU 54 HD13 -0.01 0.02 0.06 -0.04 0.93 0.96 1ib8A1 LEU 54 HD23 -0.00 0.02 0.03 -0.04 0.89 0.89 1ib8A1 ASN 55 H 0.01 0.06 -0.22 -0.55 8.53 7.83 1ib8A1 ASN 55 HA -0.01 0.17 0.51 -0.75 4.76 4.67 1ib8A1 ASN 55 HB2 0.01 -0.01 0.07 -0.04 2.88 2.92 1ib8A1 ASN 55 HB3 0.02 0.03 -0.06 -0.04 2.79 2.74 1ib8A1 ASN 55 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 1ib8A1 ASN 55 HD22 0.01 0.05 -0.01 -0.04 7.74 7.74 1ib8A1 ASP 56 H 0.02 0.04 -0.25 -0.55 8.40 7.66 1ib8A1 ASP 56 HA -0.06 0.14 0.41 -0.75 4.63 4.36 1ib8A1 ASP 56 HB2 0.07 -0.03 0.15 -0.04 2.71 2.86 1ib8A1 ASP 56 HB3 -0.04 0.09 0.01 -0.04 2.70 2.72 1ib8A1 THR 57 H -0.03 0.27 -0.26 -0.55 8.28 7.70 1ib8A1 THR 57 HA -0.09 0.06 0.36 -0.75 4.39 3.97 1ib8A1 THR 57 HB -0.05 0.12 0.05 -0.04 4.32 4.39 1ib8A1 THR 57 HG23 -0.03 -0.03 0.06 -0.04 1.22 1.18 1ib8A1 ALA 58 H -0.04 0.33 -0.18 -0.55 8.40 7.95 1ib8A1 ALA 58 HA -0.05 0.04 0.41 -0.75 4.34 3.98 1ib8A1 ALA 58 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1ib8A1 ASP 59 H -0.07 0.29 -0.35 -0.55 8.40 7.72 1ib8A1 ASP 59 HA -0.06 0.07 0.49 -0.75 4.63 4.38 1ib8A1 ASP 59 HB2 -0.07 0.08 0.13 -0.04 2.71 2.82 1ib8A1 ASP 59 HB3 -0.14 0.05 -0.01 -0.04 2.70 2.55 1ib8A1 LEU 60 H -0.17 0.56 -0.10 -0.55 8.37 8.12 1ib8A1 LEU 60 HA -0.20 0.06 0.39 -0.75 4.35 3.85 1ib8A1 LEU 60 HB2 -0.15 0.04 0.21 -0.04 1.64 1.69 1ib8A1 LEU 60 HB3 -0.15 -0.02 -0.04 -0.04 1.64 1.40 1ib8A1 LEU 60 HG -0.60 0.03 0.03 -0.04 1.64 1.06 1ib8A1 LEU 60 HD13 -0.21 -0.09 -0.28 -0.04 0.93 0.32 1ib8A1 LEU 60 HD23 -0.54 -0.01 -0.05 -0.04 0.89 0.24 1ib8A1 THR 61 H -0.08 0.61 -0.07 -0.55 8.28 8.19 1ib8A1 THR 61 HA -0.03 0.03 0.37 -0.75 4.39 4.01 1ib8A1 THR 61 HB -0.05 -0.04 0.08 -0.04 4.32 4.27 1ib8A1 THR 61 HG23 -0.05 0.04 0.10 -0.04 1.22 1.27 1ib8A1 GLU 62 H -0.05 0.40 -0.23 -0.55 8.60 8.17 1ib8A1 GLU 62 HA -0.02 -0.03 0.34 -0.75 4.29 3.83 1ib8A1 GLU 62 HB2 -0.04 0.18 0.21 -0.04 2.09 2.40 1ib8A1 GLU 62 HB3 -0.03 0.10 0.02 -0.04 1.99 2.03 1ib8A1 GLU 62 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 1ib8A1 GLU 62 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.32 1ib8A1 MET 63 H -0.05 0.30 -0.66 -0.55 8.47 7.51 1ib8A1 MET 63 HA -0.02 0.03 0.49 -0.75 4.52 4.27 1ib8A1 MET 63 HB2 -0.05 -0.03 0.08 -0.04 2.15 2.11 1ib8A1 MET 63 HB3 -0.05 0.21 0.17 -0.04 2.03 2.31 1ib8A1 MET 63 HG2 -0.02 -0.03 -0.18 -0.04 2.63 2.35 1ib8A1 MET 63 HG3 -0.01 -0.01 -0.04 -0.04 2.56 2.46 1ib8A1 MET 63 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 1ib8A1 ILE 64 H -0.02 0.35 -0.03 -0.55 8.25 8.00 1ib8A1 ILE 64 HA 0.01 0.11 0.44 -0.75 4.18 3.98 1ib8A1 ILE 64 HB 0.00 -0.00 0.07 -0.04 1.89 1.92 1ib8A1 ILE 64 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 1ib8A1 ILE 64 HG13 -0.01 0.01 -0.06 -0.04 1.21 1.11 1ib8A1 ILE 64 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.76 1ib8A1 ILE 64 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.64 1ib8A1 SER 65 H -0.00 0.61 -0.20 -0.55 8.46 8.32 1ib8A1 SER 65 HA 0.02 -0.07 0.28 -0.75 4.49 3.97 1ib8A1 SER 65 HB2 -0.01 0.21 0.11 -0.04 3.95 4.22 1ib8A1 SER 65 HB3 0.00 -0.04 -0.06 -0.04 3.93 3.79 1ib8A1 PRO 66 HA -0.00 -0.03 0.33 -0.51 4.44 4.23 1ib8A1 PRO 66 HB2 -0.00 0.12 -0.03 -0.04 2.28 2.33 1ib8A1 PRO 66 HB3 -0.00 -0.05 0.07 -0.04 2.02 1.99 1ib8A1 PRO 66 HG2 -0.01 0.12 0.10 -0.04 2.03 2.20 1ib8A1 PRO 66 HG3 -0.01 -0.07 0.09 -0.04 2.03 1.99 1ib8A1 PRO 66 HD2 -0.00 0.14 -0.64 -0.04 3.68 3.13 1ib8A1 PRO 66 HD3 -0.01 0.13 0.11 -0.04 3.65 3.84 1ib8A1 VAL 67 H 0.00 0.35 -0.63 -0.55 8.24 7.41 1ib8A1 VAL 67 HA -0.00 0.10 0.77 -0.75 4.13 4.24 1ib8A1 VAL 67 HB 0.01 -0.05 0.15 -0.04 2.12 2.18 1ib8A1 VAL 67 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1ib8A1 VAL 67 HG23 0.01 0.08 -0.02 -0.04 0.95 0.98 1ib8A1 LEU 68 H 0.01 0.61 -0.24 -0.55 8.37 8.20 1ib8A1 LEU 68 HA 0.03 0.16 0.88 -0.75 4.35 4.66 1ib8A1 LEU 68 HB2 0.04 0.17 -0.15 -0.04 1.64 1.67 1ib8A1 LEU 68 HB3 0.05 0.00 0.06 -0.04 1.64 1.71 1ib8A1 LEU 68 HG 0.10 -0.04 0.06 -0.04 1.64 1.72 1ib8A1 LEU 68 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.86 1ib8A1 LEU 68 HD23 0.21 -0.02 -0.12 -0.04 0.89 0.92 1ib8A1 ASP 69 H -0.01 0.30 0.01 -0.55 8.40 8.15 1ib8A1 ASP 69 HA -0.12 0.16 0.73 -0.75 4.63 4.64 1ib8A1 ASP 69 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 1ib8A1 ASP 69 HB3 -0.04 0.01 0.18 -0.04 2.70 2.80 1ib8A1 THR 70 H -0.06 0.20 -0.80 -0.55 8.28 7.06 1ib8A1 THR 70 HA -0.08 0.13 0.62 -0.75 4.39 4.31 1ib8A1 THR 70 HB -0.04 -0.03 0.13 -0.04 4.32 4.35 1ib8A1 THR 70 HG23 -0.03 0.08 -0.28 -0.04 1.22 0.95 1ib8A1 ILE 71 H -0.13 0.18 -0.21 -0.55 8.25 7.54 1ib8A1 ILE 71 HA -0.03 0.23 0.62 -0.75 4.18 4.25 1ib8A1 ILE 71 HB -0.07 -0.01 0.11 -0.04 1.89 1.88 1ib8A1 ILE 71 HG12 0.01 0.11 -0.14 -0.04 1.49 1.43 1ib8A1 ILE 71 HG13 -0.04 -0.06 -0.13 -0.04 1.21 0.94 1ib8A1 ILE 71 HG23 0.05 -0.00 0.05 -0.04 0.93 0.98 1ib8A1 ILE 71 HD13 0.09 -0.00 0.07 -0.04 0.88 0.99 1ib8A1 LYS 72 H -0.07 0.23 -0.71 -0.55 8.42 7.32 1ib8A1 LYS 72 HA -0.09 -0.06 0.34 -0.75 4.32 3.77 1ib8A1 LYS 72 HB2 -0.06 0.08 -0.05 -0.04 1.87 1.81 1ib8A1 LYS 72 HB3 -0.05 0.02 -0.03 -0.04 1.79 1.69 1ib8A1 LYS 72 HG2 -0.10 -0.27 -0.05 -0.04 1.46 1.00 1ib8A1 LYS 72 HG3 -0.13 0.04 -0.21 -0.04 1.46 1.12 1ib8A1 LYS 72 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.55 1ib8A1 LYS 72 HD3 -0.08 0.02 -0.06 -0.04 1.68 1.52 1ib8A1 LYS 72 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.90 1ib8A1 LYS 72 HE3 -0.07 0.02 -0.06 -0.04 2.99 2.83 1ib8A1 PRO 73 HA -0.04 -0.03 0.33 -0.51 4.44 4.19 1ib8A1 PRO 73 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.22 1ib8A1 PRO 73 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1ib8A1 PRO 73 HG2 -0.00 0.00 0.14 -0.04 2.03 2.13 1ib8A1 PRO 73 HG3 -0.01 0.01 0.09 -0.04 2.03 2.08 1ib8A1 PRO 73 HD2 -0.00 0.12 0.22 -0.04 3.68 3.97 1ib8A1 PRO 73 HD3 -0.01 0.08 0.20 -0.04 3.65 3.88 1ib8A1 ASP 74 H -0.09 0.07 -0.04 -0.55 8.40 7.80 1ib8A1 ASP 74 HA 0.01 0.01 0.29 -0.75 4.63 4.18 1ib8A1 ASP 74 HB2 -0.02 0.31 -0.34 -0.04 2.71 2.61 1ib8A1 ASP 74 HB3 0.09 -0.09 0.12 -0.04 2.70 2.78 1ib8A1 PRO 75 HA -0.26 0.12 0.50 -0.51 4.44 4.29 1ib8A1 PRO 75 HB2 -0.05 0.12 0.11 -0.04 2.28 2.42 1ib8A1 PRO 75 HB3 -0.09 0.00 0.07 -0.04 2.02 1.96 1ib8A1 PRO 75 HG2 -0.01 0.05 0.09 -0.04 2.03 2.11 1ib8A1 PRO 75 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 1ib8A1 PRO 75 HD2 -0.01 0.11 0.02 -0.04 3.68 3.77 1ib8A1 PRO 75 HD3 -0.05 -0.02 0.10 -0.04 3.65 3.64 1ib8A1 PHE 76 H -0.62 0.29 0.10 -0.55 8.34 7.55 1ib8A1 PHE 76 HA -0.06 0.00 0.23 -0.75 4.62 4.04 1ib8A1 PHE 76 HB2 -0.15 0.02 -0.09 -0.04 3.15 2.89 1ib8A1 PHE 76 HB3 -0.09 -0.06 -0.03 -0.04 3.06 2.84 1ib8A1 PHE 76 HD2 -0.45 -0.06 -0.12 -0.04 7.28 6.61 1ib8A1 PHE 76 HE2 -0.27 -0.01 -0.03 -0.04 7.38 7.02 1ib8A1 PHE 76 HZ -0.16 0.01 -0.00 -0.04 7.32 7.12 1ib8A1 PRO 77 HA 0.06 0.11 0.40 -0.51 4.44 4.50 1ib8A1 PRO 77 HB2 0.07 -0.19 0.15 -0.04 2.28 2.27 1ib8A1 PRO 77 HB3 0.04 0.05 0.10 -0.04 2.02 2.18 1ib8A1 PRO 77 HG2 0.03 0.03 0.08 -0.04 2.03 2.14 1ib8A1 PRO 77 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1ib8A1 PRO 77 HD2 0.08 0.07 0.12 -0.04 3.68 3.90 1ib8A1 PRO 77 HD3 0.10 0.12 0.15 -0.04 3.65 3.98 1ib8A1 GLU 78 H 0.13 0.05 -0.12 -0.55 8.60 8.11 1ib8A1 GLU 78 HA 0.15 0.12 0.27 -0.75 4.29 4.06 1ib8A1 GLU 78 HB2 0.07 -0.02 -0.47 -0.04 2.09 1.63 1ib8A1 GLU 78 HB3 0.08 -0.04 -0.08 -0.04 1.99 1.90 1ib8A1 GLU 78 HG2 0.07 -0.07 0.09 -0.04 2.34 2.39 1ib8A1 GLU 78 HG3 0.06 0.21 0.28 -0.04 2.34 2.85 1ib8A1 GLN 79 H 0.10 0.10 0.07 -0.55 8.47 8.20 1ib8A1 GLN 79 HA 0.11 0.13 0.57 -0.75 4.36 4.42 1ib8A1 GLN 79 HB2 0.06 -0.07 0.27 -0.04 2.15 2.37 1ib8A1 GLN 79 HB3 0.06 0.19 0.35 -0.04 2.02 2.58 1ib8A1 GLN 79 HG2 0.06 -0.01 0.02 -0.04 2.40 2.44 1ib8A1 GLN 79 HG3 0.04 -0.03 0.07 -0.04 2.39 2.44 1ib8A1 GLN 79 HE21 0.01 -0.08 -0.05 -0.04 6.97 6.81 1ib8A1 GLN 79 HE22 0.05 -0.06 -0.01 -0.04 7.69 7.63 1ib8A1 TYR 80 H 0.19 0.56 0.27 -0.55 8.29 8.76 1ib8A1 TYR 80 HA 0.06 -0.10 0.91 -0.75 4.56 4.69 1ib8A1 TYR 80 HB2 -0.05 0.03 0.08 -0.04 3.06 3.07 1ib8A1 TYR 80 HB3 0.08 -0.11 -0.27 -0.04 2.98 2.64 1ib8A1 TYR 80 HD2 0.07 0.12 -0.06 -0.04 7.15 7.24 1ib8A1 TYR 80 HE2 0.08 -0.01 -0.10 -0.04 6.85 6.77 1ib8A1 PHE 81 H 0.16 0.34 -0.11 -0.55 8.34 8.18 1ib8A1 PHE 81 HA -0.36 0.19 0.91 -0.75 4.62 4.61 1ib8A1 PHE 81 HB2 -0.06 -0.06 -0.17 -0.04 3.15 2.82 1ib8A1 PHE 81 HB3 -0.06 -0.05 -0.13 -0.04 3.06 2.79 1ib8A1 PHE 81 HD2 -0.08 -0.01 -0.14 -0.04 7.28 7.02 1ib8A1 PHE 81 HE2 -0.05 -0.00 -0.02 -0.04 7.38 7.27 1ib8A1 PHE 81 HZ -0.04 -0.01 -0.00 -0.04 7.32 7.22 1ib8A1 LEU 82 H -0.50 0.23 0.22 -0.55 8.37 7.78 1ib8A1 LEU 82 HA 0.06 0.07 1.05 -0.75 4.35 4.77 1ib8A1 LEU 82 HB2 0.16 0.07 -0.01 -0.04 1.64 1.83 1ib8A1 LEU 82 HB3 -0.18 -0.01 0.02 -0.04 1.64 1.43 1ib8A1 LEU 82 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 1ib8A1 LEU 82 HD13 0.09 0.01 -0.09 -0.04 0.93 0.90 1ib8A1 LEU 82 HD23 -0.09 -0.02 -0.22 -0.04 0.89 0.52 1ib8A1 GLU 83 H 0.03 0.69 0.36 -0.55 8.60 9.14 1ib8A1 GLU 83 HA -0.03 0.07 0.71 -0.75 4.29 4.29 1ib8A1 GLU 83 HB2 0.07 -0.01 -0.28 -0.04 2.09 1.83 1ib8A1 GLU 83 HB3 -0.00 0.00 -0.04 -0.04 1.99 1.91 1ib8A1 GLU 83 HG2 -0.05 0.02 -0.16 -0.04 2.34 2.10 1ib8A1 GLU 83 HG3 -0.01 -0.01 0.12 -0.04 2.34 2.40 1ib8A1 ILE 84 H -0.06 0.18 0.17 -0.55 8.25 7.99 1ib8A1 ILE 84 HA -0.11 0.20 1.09 -0.75 4.18 4.60 1ib8A1 ILE 84 HB -0.05 0.02 0.01 -0.04 1.89 1.83 1ib8A1 ILE 84 HG12 -0.07 -0.15 -0.18 -0.04 1.49 1.05 1ib8A1 ILE 84 HG13 -0.08 0.25 0.09 -0.04 1.21 1.42 1ib8A1 ILE 84 HG23 -0.06 0.03 0.09 -0.04 0.93 0.95 1ib8A1 ILE 84 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 1ib8A1 THR 85 H -0.25 0.54 0.23 -0.55 8.28 8.24 1ib8A1 THR 85 HA -0.11 0.07 0.73 -0.75 4.39 4.33 1ib8A1 THR 85 HB -0.36 -0.03 -0.20 -0.04 4.32 3.69 1ib8A1 THR 85 HG23 -0.17 -0.03 -0.19 -0.04 1.22 0.78 1ib8A1 SER 86 H -0.05 0.10 0.15 -0.55 8.46 8.12 1ib8A1 SER 86 HA 0.03 0.33 1.04 -0.75 4.49 5.13 1ib8A1 SER 86 HB2 0.06 0.21 0.17 -0.04 3.95 4.35 1ib8A1 SER 86 HB3 0.02 -0.12 0.07 -0.04 3.93 3.87 1ib8A1 PRO 87 HA 0.15 0.13 0.42 -0.51 4.44 4.63 1ib8A1 PRO 87 HB2 0.08 0.08 -0.18 -0.04 2.28 2.22 1ib8A1 PRO 87 HB3 0.18 0.05 -0.04 -0.04 2.02 2.16 1ib8A1 PRO 87 HG2 0.07 -0.02 0.02 -0.04 2.03 2.05 1ib8A1 PRO 87 HG3 0.11 0.07 -0.12 -0.04 2.03 2.05 1ib8A1 PRO 87 HD2 0.08 0.14 0.29 -0.04 3.68 4.14 1ib8A1 PRO 87 HD3 0.14 0.12 0.07 -0.04 3.65 3.94 1ib8A1 GLY 88 H 0.06 0.16 -0.02 -0.55 8.43 8.08 1ib8A1 GLY 88 HA2 0.04 0.02 0.36 -0.51 4.01 3.92 1ib8A1 GLY 88 HA3 0.04 0.05 0.37 -0.51 4.01 3.96 1ib8A1 LEU 89 H 0.04 0.64 0.17 -0.55 8.37 8.68 1ib8A1 LEU 89 HA 0.03 0.16 0.53 -0.75 4.35 4.31 1ib8A1 LEU 89 HB2 0.03 -0.19 0.06 -0.04 1.64 1.50 1ib8A1 LEU 89 HB3 0.02 0.02 -0.00 -0.04 1.64 1.64 1ib8A1 LEU 89 HG 0.03 0.06 -0.40 -0.04 1.64 1.29 1ib8A1 LEU 89 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 1ib8A1 LEU 89 HD23 0.02 0.05 0.13 -0.04 0.89 1.05 1ib8A1 GLU 90 H 0.03 -0.01 0.16 -0.55 8.60 8.23 1ib8A1 GLU 90 HA 0.03 0.09 0.38 -0.75 4.29 4.04 1ib8A1 GLU 90 HB2 0.02 -0.02 -0.51 -0.04 2.09 1.54 1ib8A1 GLU 90 HB3 0.02 0.01 -0.10 -0.04 1.99 1.87 1ib8A1 GLU 90 HG2 0.02 -0.06 0.15 -0.04 2.34 2.41 1ib8A1 GLU 90 HG3 0.01 0.21 0.23 -0.04 2.34 2.75 1ib8A1 ARG 91 H 0.02 -0.01 0.03 -0.55 8.46 7.95 1ib8A1 ARG 91 HA 0.01 0.11 0.52 -0.75 4.34 4.23 1ib8A1 ARG 91 HB2 0.01 -0.05 -0.17 -0.04 1.90 1.65 1ib8A1 ARG 91 HB3 0.00 0.01 0.17 -0.04 1.80 1.94 1ib8A1 ARG 91 HG2 0.01 0.18 0.34 -0.04 1.67 2.16 1ib8A1 ARG 91 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.60 1ib8A1 ARG 91 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 1ib8A1 ARG 91 HD3 0.00 -0.05 0.04 -0.04 3.22 3.16 1ib8A1 PRO 92 HA 0.01 0.07 0.42 -0.51 4.44 4.43 1ib8A1 PRO 92 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 1ib8A1 PRO 92 HB3 0.02 0.08 0.15 -0.04 2.02 2.23 1ib8A1 PRO 92 HG2 0.01 -0.02 0.02 -0.04 2.03 2.01 1ib8A1 PRO 92 HG3 0.02 0.10 0.06 -0.04 2.03 2.17 1ib8A1 PRO 92 HD2 0.02 0.21 0.10 -0.04 3.68 3.97 1ib8A1 PRO 92 HD3 0.02 -0.07 0.14 -0.04 3.65 3.71 1ib8A1 LEU 93 H -0.00 0.29 0.04 -0.55 8.37 8.15 1ib8A1 LEU 93 HA -0.02 0.18 0.68 -0.75 4.35 4.43 1ib8A1 LEU 93 HB2 -0.02 0.04 -0.02 -0.04 1.64 1.60 1ib8A1 LEU 93 HB3 -0.02 -0.02 0.08 -0.04 1.64 1.64 1ib8A1 LEU 93 HG -0.07 -0.02 -0.12 -0.04 1.64 1.39 1ib8A1 LEU 93 HD13 -0.03 0.02 -0.38 -0.04 0.93 0.50 1ib8A1 LEU 93 HD23 -0.03 0.00 -0.17 -0.04 0.89 0.65 1ib8A1 LYS 94 H 0.01 0.12 -0.57 -0.55 8.42 7.42 1ib8A1 LYS 94 HA 0.01 0.09 0.32 -0.75 4.32 3.99 1ib8A1 LYS 94 HB2 0.01 -0.01 0.04 -0.04 1.87 1.87 1ib8A1 LYS 94 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.71 1ib8A1 LYS 94 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 1ib8A1 LYS 94 HG3 0.01 0.03 0.05 -0.04 1.46 1.51 1ib8A1 LYS 94 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1ib8A1 LYS 94 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1ib8A1 LYS 94 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 1ib8A1 LYS 94 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 1ib8A1 THR 95 H 0.01 0.10 -0.30 -0.55 8.28 7.55 1ib8A1 THR 95 HA 0.07 0.28 0.87 -0.75 4.39 4.86 1ib8A1 THR 95 HB 0.02 -0.06 -0.00 -0.04 4.32 4.24 1ib8A1 THR 95 HG23 0.06 -0.01 0.07 -0.04 1.22 1.30 1ib8A1 LYS 96 H 0.16 0.26 0.13 -0.55 8.42 8.41 1ib8A1 LYS 96 HA -0.05 0.09 0.36 -0.75 4.32 3.97 1ib8A1 LYS 96 HB2 0.15 0.06 0.13 -0.04 1.87 2.17 1ib8A1 LYS 96 HB3 -0.04 0.05 -0.03 -0.04 1.79 1.73 1ib8A1 LYS 96 HG2 -0.13 -0.07 0.04 -0.04 1.46 1.27 1ib8A1 LYS 96 HG3 -0.49 0.05 0.02 -0.04 1.46 0.99 1ib8A1 LYS 96 HD2 -0.48 0.01 -0.03 -0.04 1.69 1.16 1ib8A1 LYS 96 HD3 -1.08 0.05 0.01 -0.04 1.68 0.61 1ib8A1 LYS 96 HE2 -0.06 0.00 -0.07 -0.04 2.99 2.82 1ib8A1 LYS 96 HE3 0.16 -0.02 -0.07 -0.04 2.99 3.02 1ib8A1 ASP 97 H 0.01 0.04 -0.51 -0.55 8.40 7.39 1ib8A1 ASP 97 HA -0.02 0.11 0.33 -0.75 4.63 4.29 1ib8A1 ASP 97 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 1ib8A1 ASP 97 HB3 -0.00 0.04 -0.07 -0.04 2.70 2.63 1ib8A1 ALA 98 H -0.03 0.30 -0.29 -0.55 8.40 7.83 1ib8A1 ALA 98 HA -0.04 0.14 0.47 -0.75 4.34 4.16 1ib8A1 ALA 98 HB3 -0.03 -0.03 0.06 -0.04 1.41 1.37 1ib8A1 VAL 99 H -0.15 0.18 -0.16 -0.55 8.24 7.56 1ib8A1 VAL 99 HA -0.22 0.06 0.37 -0.75 4.13 3.58 1ib8A1 VAL 99 HB -0.41 -0.04 0.13 -0.04 2.12 1.76 1ib8A1 VAL 99 HG13 -1.59 0.01 -0.24 -0.04 0.97 -0.89 1ib8A1 VAL 99 HG23 -0.16 0.01 -0.04 -0.04 0.95 0.71 1ib8A1 ALA 100 H -0.38 0.69 -0.04 -0.55 8.40 8.13 1ib8A1 ALA 100 HA -0.05 -0.01 0.33 -0.75 4.34 3.85 1ib8A1 ALA 100 HB3 0.11 -0.00 0.02 -0.04 1.41 1.50 1ib8A1 GLY 101 H -0.09 0.11 -0.69 -0.55 8.43 7.21 1ib8A1 GLY 101 HA2 -0.00 0.05 0.50 -0.51 4.01 4.05 1ib8A1 GLY 101 HA3 -0.02 0.02 0.26 -0.51 4.01 3.76 1ib8A1 ALA 102 H -0.06 0.52 -0.10 -0.55 8.40 8.21 1ib8A1 ALA 102 HA -0.01 -0.01 0.29 -0.75 4.34 3.86 1ib8A1 ALA 102 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 1ib8A1 VAL 103 H -0.02 0.12 -0.10 -0.55 8.24 7.70 1ib8A1 VAL 103 HA 0.04 -0.11 0.15 -0.75 4.13 3.45 1ib8A1 VAL 103 HB 0.02 0.23 -0.15 -0.04 2.12 2.18 1ib8A1 VAL 103 HG13 0.04 0.01 -0.05 -0.04 0.97 0.94 1ib8A1 VAL 103 HG23 0.06 -0.06 -0.10 -0.04 0.95 0.81 1ib8A1 GLY 104 H 0.04 0.67 0.27 -0.55 8.43 8.86 1ib8A1 GLY 104 HA2 0.04 -0.05 0.33 -0.51 4.01 3.81 1ib8A1 GLY 104 HA3 0.03 0.22 0.95 -0.51 4.01 4.70 1ib8A1 LYS 105 H 0.04 0.10 0.15 -0.55 8.42 8.17 1ib8A1 LYS 105 HA 0.07 0.24 0.95 -0.75 4.32 4.83 1ib8A1 LYS 105 HB2 0.03 -0.06 -0.10 -0.04 1.87 1.70 1ib8A1 LYS 105 HB3 0.05 0.02 -0.06 -0.04 1.79 1.76 1ib8A1 LYS 105 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 1ib8A1 LYS 105 HG3 0.04 0.17 -0.08 -0.04 1.46 1.54 1ib8A1 LYS 105 HD2 0.02 -0.01 -0.26 -0.04 1.69 1.40 1ib8A1 LYS 105 HD3 0.02 -0.05 -0.08 -0.04 1.68 1.52 1ib8A1 LYS 105 HE2 0.02 0.10 -0.13 -0.04 2.99 2.94 1ib8A1 LYS 105 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 1ib8A1 TYR 106 H 0.17 0.35 0.25 -0.55 8.29 8.51 1ib8A1 TYR 106 HA 0.03 0.04 0.68 -0.75 4.56 4.57 1ib8A1 TYR 106 HB2 0.02 -0.10 0.03 -0.04 3.06 2.98 1ib8A1 TYR 106 HB3 0.03 0.04 -0.53 -0.04 2.98 2.47 1ib8A1 TYR 106 HD2 0.03 -0.05 -0.44 -0.04 7.15 6.66 1ib8A1 TYR 106 HE2 0.03 0.04 -0.24 -0.04 6.85 6.64 1ib8A1 ILE 107 H -0.11 0.73 0.43 -0.55 8.25 8.75 1ib8A1 ILE 107 HA -0.06 0.25 1.03 -0.75 4.18 4.63 1ib8A1 ILE 107 HB -0.03 0.01 0.04 -0.04 1.89 1.88 1ib8A1 ILE 107 HG12 -0.00 0.03 -0.16 -0.04 1.49 1.31 1ib8A1 ILE 107 HG13 0.00 -0.05 -0.43 -0.04 1.21 0.69 1ib8A1 ILE 107 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.66 1ib8A1 ILE 107 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.68 1ib8A1 HIS 108 H 0.03 0.50 0.26 -0.55 8.41 8.66 1ib8A1 HIS 108 HA -0.06 0.30 1.18 -0.75 4.63 5.29 1ib8A1 HIS 108 HB2 -0.07 0.01 0.00 -0.04 3.26 3.16 1ib8A1 HIS 108 HB3 -0.11 -0.00 -0.00 -0.04 3.20 3.04 1ib8A1 HIS 108 HD2 -0.04 -0.02 0.13 -0.04 6.97 6.99 1ib8A1 HIS 108 HE1 -0.06 -0.04 -0.07 -0.04 7.75 7.53 1ib8A1 VAL 109 H 0.02 0.47 0.30 -0.55 8.24 8.48 1ib8A1 VAL 109 HA -0.36 0.30 0.94 -0.75 4.13 4.26 1ib8A1 VAL 109 HB 0.11 -0.00 -0.10 -0.04 2.12 2.08 1ib8A1 VAL 109 HG13 -0.05 -0.03 -0.13 -0.04 0.97 0.73 1ib8A1 VAL 109 HG23 0.04 0.02 -0.22 -0.04 0.95 0.75 1ib8A1 GLY 110 H -0.25 0.14 0.08 -0.55 8.43 7.85 1ib8A1 GLY 110 HA2 -0.28 0.40 1.07 -0.51 4.01 4.69 1ib8A1 GLY 110 HA3 -0.19 0.04 0.31 -0.51 4.01 3.66 1ib8A1 LEU 111 H -0.19 0.71 0.25 -0.55 8.37 8.59 1ib8A1 LEU 111 HA -0.07 0.13 0.88 -0.75 4.35 4.53 1ib8A1 LEU 111 HB2 0.03 -0.09 -0.09 -0.04 1.64 1.45 1ib8A1 LEU 111 HB3 0.08 0.04 0.13 -0.04 1.64 1.85 1ib8A1 LEU 111 HG 0.09 0.20 0.07 -0.04 1.64 1.96 1ib8A1 LEU 111 HD13 0.17 -0.03 -0.13 -0.04 0.93 0.90 1ib8A1 LEU 111 HD23 0.06 0.02 -0.29 -0.04 0.89 0.65 1ib8A1 TYR 112 H 0.22 0.16 0.13 -0.55 8.29 8.25 1ib8A1 TYR 112 HA -0.03 0.12 0.40 -0.75 4.56 4.31 1ib8A1 TYR 112 HB2 -0.01 -0.04 0.09 -0.04 3.06 3.06 1ib8A1 TYR 112 HB3 -0.02 0.05 0.06 -0.04 2.98 3.02 1ib8A1 TYR 112 HD2 -0.02 -0.01 0.04 -0.04 7.15 7.12 1ib8A1 TYR 112 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.76 1ib8A1 GLN 113 H 0.11 -0.07 -0.25 -0.55 8.47 7.71 1ib8A1 GLN 113 HA 0.04 0.25 0.91 -0.75 4.36 4.81 1ib8A1 GLN 113 HB2 0.06 -0.07 0.14 -0.04 2.15 2.24 1ib8A1 GLN 113 HB3 0.04 0.07 0.04 -0.04 2.02 2.12 1ib8A1 GLN 113 HG2 0.03 0.05 -0.01 -0.04 2.40 2.43 1ib8A1 GLN 113 HG3 0.06 -0.04 -0.22 -0.04 2.39 2.15 1ib8A1 GLN 113 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 1ib8A1 GLN 113 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 1ib8A1 ALA 114 H 0.06 0.16 0.09 -0.55 8.40 8.16 1ib8A1 ALA 114 HA 0.07 0.24 0.40 -0.75 4.34 4.30 1ib8A1 ALA 114 HB3 0.05 -0.08 -0.28 -0.04 1.41 1.06 1ib8A1 ILE 115 H 0.41 0.37 0.22 -0.55 8.25 8.70 1ib8A1 ILE 115 HA 0.05 0.19 0.85 -0.75 4.18 4.52 1ib8A1 ILE 115 HB 0.25 -0.01 0.06 -0.04 1.89 2.15 1ib8A1 ILE 115 HG12 0.01 0.01 0.13 -0.04 1.49 1.60 1ib8A1 ILE 115 HG13 0.01 -0.05 0.01 -0.04 1.21 1.14 1ib8A1 ILE 115 HG23 -0.50 -0.02 -0.18 -0.04 0.93 0.19 1ib8A1 ILE 115 HD13 -0.12 0.01 0.02 -0.04 0.88 0.74 1ib8A1 ASP 116 H 0.16 0.03 0.01 -0.55 8.40 8.06 1ib8A1 ASP 116 HA -0.05 0.21 0.62 -0.75 4.63 4.66 1ib8A1 ASP 116 HB2 -0.31 0.05 -0.24 -0.04 2.71 2.17 1ib8A1 ASP 116 HB3 -0.35 -0.01 0.05 -0.04 2.70 2.35 1ib8A1 LYS 117 H 0.04 0.17 -0.14 -0.55 8.42 7.94 1ib8A1 LYS 117 HA 0.04 0.04 0.24 -0.75 4.32 3.89 1ib8A1 LYS 117 HB2 0.02 0.11 -0.47 -0.04 1.87 1.49 1ib8A1 LYS 117 HB3 0.05 0.02 0.26 -0.04 1.79 2.07 1ib8A1 LYS 117 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1ib8A1 LYS 117 HG3 0.02 0.01 -0.07 -0.04 1.46 1.37 1ib8A1 LYS 117 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1ib8A1 LYS 117 HD3 0.03 -0.00 0.06 -0.04 1.68 1.73 1ib8A1 LYS 117 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1ib8A1 LYS 117 HE3 0.02 0.00 -0.01 -0.04 2.99 2.95 1ib8A1 GLN 118 H 0.16 -0.07 -0.17 -0.55 8.47 7.84 1ib8A1 GLN 118 HA 0.02 0.14 0.56 -0.75 4.36 4.32 1ib8A1 GLN 118 HB2 0.17 0.20 -0.16 -0.04 2.15 2.32 1ib8A1 GLN 118 HB3 0.54 -0.07 -0.25 -0.04 2.02 2.19 1ib8A1 GLN 118 HG2 0.23 0.05 -0.16 -0.04 2.40 2.47 1ib8A1 GLN 118 HG3 -0.56 -0.10 -0.59 -0.04 2.39 1.10 1ib8A1 GLN 118 HE21 0.08 0.04 0.06 -0.04 6.97 7.11 1ib8A1 GLN 118 HE22 0.01 -0.01 0.10 -0.04 7.69 7.75 1ib8A1 LYS 119 H -0.15 0.16 0.14 -0.55 8.42 8.02 1ib8A1 LYS 119 HA -0.19 0.10 0.60 -0.75 4.32 4.07 1ib8A1 LYS 119 HB2 -0.12 -0.05 0.19 -0.04 1.87 1.84 1ib8A1 LYS 119 HB3 -0.17 0.01 0.00 -0.04 1.79 1.58 1ib8A1 LYS 119 HG2 -0.08 0.13 -0.18 -0.04 1.46 1.28 1ib8A1 LYS 119 HG3 -0.05 0.10 0.00 -0.04 1.46 1.47 1ib8A1 LYS 119 HD2 -0.06 -0.09 0.02 -0.04 1.69 1.51 1ib8A1 LYS 119 HD3 -0.08 0.01 -0.01 -0.04 1.68 1.55 1ib8A1 LYS 119 HE2 -0.01 0.30 0.03 -0.04 2.99 3.27 1ib8A1 LYS 119 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 1ib8A1 VAL 120 H -0.34 0.10 0.14 -0.55 8.24 7.60 1ib8A1 VAL 120 HA -0.55 0.41 1.12 -0.75 4.13 4.36 1ib8A1 VAL 120 HB -0.15 -0.02 -0.03 -0.04 2.12 1.87 1ib8A1 VAL 120 HG13 -0.08 -0.01 0.05 -0.04 0.97 0.89 1ib8A1 VAL 120 HG23 0.05 0.02 -0.15 -0.04 0.95 0.82 1ib8A1 PHE 121 H -0.24 0.47 0.27 -0.55 8.34 8.28 1ib8A1 PHE 121 HA 0.07 0.20 0.91 -0.75 4.62 5.06 1ib8A1 PHE 121 HB2 0.11 -0.03 -0.11 -0.04 3.15 3.09 1ib8A1 PHE 121 HB3 0.13 0.09 -0.00 -0.04 3.06 3.23 1ib8A1 PHE 121 HD2 0.00 0.01 -0.08 -0.04 7.28 7.16 1ib8A1 PHE 121 HE2 -0.04 -0.11 -0.06 -0.04 7.38 7.12 1ib8A1 PHE 121 HZ -0.04 -0.22 0.06 -0.04 7.32 7.08 1ib8A1 GLU 122 H 0.23 0.45 0.32 -0.55 8.60 9.05 1ib8A1 GLU 122 HA -0.04 0.24 1.09 -0.75 4.29 4.82 1ib8A1 GLU 122 HB2 0.21 -0.03 0.13 -0.04 2.09 2.36 1ib8A1 GLU 122 HB3 -0.20 0.02 -0.05 -0.04 1.99 1.72 1ib8A1 GLU 122 HG2 0.04 0.04 -0.15 -0.04 2.34 2.23 1ib8A1 GLU 122 HG3 0.10 -0.06 -0.13 -0.04 2.34 2.22 1ib8A1 GLY 123 H -0.23 0.90 0.38 -0.55 8.43 8.93 1ib8A1 GLY 123 HA2 0.26 0.18 0.83 -0.51 4.01 4.77 1ib8A1 GLY 123 HA3 0.10 -0.03 0.22 -0.51 4.01 3.78 1ib8A1 THR 124 H 0.22 0.39 0.28 -0.55 8.28 8.62 1ib8A1 THR 124 HA 0.21 0.15 0.97 -0.75 4.39 4.97 1ib8A1 THR 124 HB 0.14 -0.01 0.15 -0.04 4.32 4.56 1ib8A1 THR 124 HG23 0.08 0.01 -0.34 -0.04 1.22 0.93 1ib8A1 LEU 125 H 0.07 0.74 0.39 -0.55 8.37 9.03 1ib8A1 LEU 125 HA 0.06 0.09 0.66 -0.75 4.35 4.41 1ib8A1 LEU 125 HB2 0.02 0.03 0.10 -0.04 1.64 1.75 1ib8A1 LEU 125 HB3 0.03 -0.13 0.23 -0.04 1.64 1.73 1ib8A1 LEU 125 HG 0.07 0.04 -0.13 -0.04 1.64 1.58 1ib8A1 LEU 125 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.77 1ib8A1 LEU 125 HD23 0.07 0.01 -0.21 -0.04 0.89 0.71 1ib8A1 LEU 126 H 0.06 0.44 0.54 -0.55 8.37 8.86 1ib8A1 LEU 126 HA 0.04 0.06 0.54 -0.75 4.35 4.23 1ib8A1 LEU 126 HB2 0.04 0.08 0.14 -0.04 1.64 1.86 1ib8A1 LEU 126 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 1ib8A1 LEU 126 HG 0.04 -0.01 -0.03 -0.04 1.64 1.59 1ib8A1 LEU 126 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1ib8A1 LEU 126 HD23 0.02 0.00 0.00 -0.04 0.89 0.88 1ib8A1 ALA 127 H 0.08 0.36 0.16 -0.55 8.40 8.45 1ib8A1 ALA 127 HA 0.08 0.14 0.42 -0.75 4.34 4.22 1ib8A1 ALA 127 HB3 0.04 0.03 -0.04 -0.04 1.41 1.40 1ib8A1 PHE 128 H 0.15 0.29 0.14 -0.55 8.34 8.36 1ib8A1 PHE 128 HA -0.02 0.26 1.08 -0.75 4.62 5.19 1ib8A1 PHE 128 HB2 -0.02 0.06 -0.14 -0.04 3.15 3.01 1ib8A1 PHE 128 HB3 -0.03 0.03 0.12 -0.04 3.06 3.14 1ib8A1 PHE 128 HD2 -0.05 0.01 -0.08 -0.04 7.28 7.12 1ib8A1 PHE 128 HE2 -0.13 0.01 -0.24 -0.04 7.38 6.98 1ib8A1 PHE 128 HZ -0.25 0.03 -0.21 -0.04 7.32 6.84 1ib8A1 GLU 129 H -0.34 0.71 0.24 -0.55 8.60 8.66 1ib8A1 GLU 129 HA -0.19 0.06 0.67 -0.75 4.29 4.07 1ib8A1 GLU 129 HB2 -0.06 0.11 0.05 -0.04 2.09 2.14 1ib8A1 GLU 129 HB3 -0.07 -0.03 -0.16 -0.04 1.99 1.70 1ib8A1 GLU 129 HG2 -0.09 0.00 -0.31 -0.04 2.34 1.91 1ib8A1 GLU 129 HG3 -0.08 -0.06 -0.11 -0.04 2.34 2.05 1ib8A1 GLU 130 H -0.17 0.17 0.15 -0.55 8.60 8.20 1ib8A1 GLU 130 HA -0.12 0.04 0.34 -0.75 4.29 3.80 1ib8A1 GLU 130 HB2 -0.10 -0.04 -0.32 -0.04 2.09 1.59 1ib8A1 GLU 130 HB3 -0.11 0.11 0.29 -0.04 1.99 2.23 1ib8A1 GLU 130 HG2 -0.06 0.02 0.07 -0.04 2.34 2.32 1ib8A1 GLU 130 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.27 1ib8A1 ASP 131 H -0.35 0.05 -0.08 -0.55 8.40 7.47 1ib8A1 ASP 131 HA -0.45 -0.01 0.21 -0.75 4.63 3.62 1ib8A1 ASP 131 HB2 -0.09 0.06 -0.42 -0.04 2.71 2.22 1ib8A1 ASP 131 HB3 -0.01 0.01 0.20 -0.04 2.70 2.86 1ib8A1 GLU 132 H -0.58 0.07 -0.84 -0.55 8.60 6.69 1ib8A1 GLU 132 HA -0.05 0.28 0.85 -0.75 4.29 4.61 1ib8A1 GLU 132 HB2 -0.13 0.16 -0.12 -0.04 2.09 1.97 1ib8A1 GLU 132 HB3 -0.09 -0.07 -0.12 -0.04 1.99 1.66 1ib8A1 GLU 132 HG2 -0.01 -0.06 -0.12 -0.04 2.34 2.11 1ib8A1 GLU 132 HG3 -0.01 0.04 -0.08 -0.04 2.34 2.25 1ib8A1 LEU 133 H 0.13 0.54 0.24 -0.55 8.37 8.73 1ib8A1 LEU 133 HA 0.35 0.25 1.14 -0.75 4.35 5.32 1ib8A1 LEU 133 HB2 0.18 -0.00 -0.04 -0.04 1.64 1.74 1ib8A1 LEU 133 HB3 0.51 -0.03 -0.05 -0.04 1.64 2.03 1ib8A1 LEU 133 HG 0.14 -0.08 0.35 -0.04 1.64 2.01 1ib8A1 LEU 133 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.87 1ib8A1 LEU 133 HD23 0.29 0.00 0.02 -0.04 0.89 1.16 1ib8A1 THR 134 H 0.10 0.51 0.25 -0.55 8.28 8.59 1ib8A1 THR 134 HA 0.04 0.13 0.75 -0.75 4.39 4.56 1ib8A1 THR 134 HB 0.04 -0.02 0.16 -0.04 4.32 4.45 1ib8A1 THR 134 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.10 1ib8A1 MET 135 H 0.04 0.56 0.37 -0.55 8.47 8.90 1ib8A1 MET 135 HA 0.06 0.09 1.01 -0.75 4.52 4.93 1ib8A1 MET 135 HB2 0.06 0.05 -0.60 -0.04 2.15 1.63 1ib8A1 MET 135 HB3 0.06 -0.08 -0.36 -0.04 2.03 1.61 1ib8A1 MET 135 HG2 0.02 0.00 -0.17 -0.04 2.63 2.45 1ib8A1 MET 135 HG3 0.03 0.06 -0.04 -0.04 2.56 2.58 1ib8A1 MET 135 HE3 0.01 0.01 -0.18 -0.04 2.10 1.89 1ib8A1 GLU 136 H 0.08 0.50 0.29 -0.55 8.60 8.92 1ib8A1 GLU 136 HA 0.07 0.16 0.98 -0.75 4.29 4.75 1ib8A1 GLU 136 HB2 0.02 -0.02 0.00 -0.04 2.09 2.06 1ib8A1 GLU 136 HB3 0.05 -0.04 0.23 -0.04 1.99 2.20 1ib8A1 GLU 136 HG2 0.04 -0.12 -0.09 -0.04 2.34 2.13 1ib8A1 GLU 136 HG3 -0.04 0.17 -0.15 -0.04 2.34 2.27 1ib8A1 TYR 137 H 0.22 0.39 0.37 -0.55 8.29 8.72 1ib8A1 TYR 137 HA 0.03 0.09 0.62 -0.75 4.56 4.54 1ib8A1 TYR 137 HB2 -0.13 -0.05 -0.07 -0.04 3.06 2.77 1ib8A1 TYR 137 HB3 -0.13 0.01 -0.04 -0.04 2.98 2.78 1ib8A1 TYR 137 HD2 -0.01 0.01 -0.32 -0.04 7.15 6.78 1ib8A1 TYR 137 HE2 0.01 0.01 -0.19 -0.04 6.85 6.64 1ib8A1 MET 138 H 0.21 0.23 0.22 -0.55 8.47 8.59 1ib8A1 MET 138 HA -0.15 0.40 1.04 -0.75 4.52 5.06 1ib8A1 MET 138 HB2 0.17 0.06 0.27 -0.04 2.15 2.60 1ib8A1 MET 138 HB3 0.07 -0.13 0.01 -0.04 2.03 1.94 1ib8A1 MET 138 HG2 0.00 0.10 -0.42 -0.04 2.63 2.27 1ib8A1 MET 138 HG3 0.20 0.01 -0.09 -0.04 2.56 2.65 1ib8A1 MET 138 HE3 -0.03 0.01 -0.21 -0.04 2.10 1.83 1ib8A1 ASP 139 H -0.00 0.53 0.22 -0.55 8.40 8.61 1ib8A1 ASP 139 HA 0.15 0.04 0.70 -0.75 4.63 4.76 1ib8A1 ASP 139 HB2 0.43 0.00 -0.30 -0.04 2.71 2.79 1ib8A1 ASP 139 HB3 0.31 0.06 -0.03 -0.04 2.70 3.01 1ib8A1 LYS 140 H 0.08 0.17 0.14 -0.55 8.42 8.25 1ib8A1 LYS 140 HA 0.04 0.03 0.35 -0.75 4.32 3.98 1ib8A1 LYS 140 HB2 0.06 -0.02 -0.03 -0.04 1.87 1.84 1ib8A1 LYS 140 HB3 0.06 0.15 0.05 -0.04 1.79 2.01 1ib8A1 LYS 140 HG2 0.04 0.03 0.07 -0.04 1.46 1.55 1ib8A1 LYS 140 HG3 0.03 0.01 0.07 -0.04 1.46 1.52 1ib8A1 LYS 140 HD2 0.03 -0.04 0.07 -0.04 1.69 1.71 1ib8A1 LYS 140 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1ib8A1 LYS 140 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1ib8A1 LYS 140 HE3 0.02 0.01 0.02 -0.04 2.99 3.01 1ib8A1 THR 141 H 0.03 0.01 -0.20 -0.55 8.28 7.57 1ib8A1 THR 141 HA 0.01 -0.03 0.23 -0.75 4.39 3.85 1ib8A1 THR 141 HB 0.01 0.12 0.28 -0.04 4.32 4.69 1ib8A1 THR 141 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1ib8A1 ARG 142 H -0.01 -0.08 -0.30 -0.55 8.46 7.52 1ib8A1 ARG 142 HA -0.05 0.13 0.82 -0.75 4.34 4.49 1ib8A1 ARG 142 HB2 0.03 0.18 -0.18 -0.04 1.90 1.89 1ib8A1 ARG 142 HB3 -0.01 -0.09 0.12 -0.04 1.80 1.78 1ib8A1 ARG 142 HG2 -0.04 -0.03 -0.07 -0.04 1.67 1.49 1ib8A1 ARG 142 HG3 0.02 0.03 0.00 -0.04 1.67 1.69 1ib8A1 ARG 142 HD2 0.17 -0.05 -0.10 -0.04 3.22 3.19 1ib8A1 ARG 142 HD3 0.09 -0.03 -0.08 -0.04 3.22 3.16 1ib8A1 LYS 143 H -0.10 0.20 0.06 -0.55 8.42 8.03 1ib8A1 LYS 143 HA -0.29 0.44 1.11 -0.75 4.32 4.83 1ib8A1 LYS 143 HB2 -0.07 -0.08 -0.00 -0.04 1.87 1.68 1ib8A1 LYS 143 HB3 -0.08 -0.02 0.17 -0.04 1.79 1.83 1ib8A1 LYS 143 HG2 -0.07 -0.02 -0.16 -0.04 1.46 1.17 1ib8A1 LYS 143 HG3 -0.08 0.11 -0.06 -0.04 1.46 1.39 1ib8A1 LYS 143 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 1ib8A1 LYS 143 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 1ib8A1 LYS 143 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.84 1ib8A1 LYS 143 HE3 -0.04 0.00 -0.00 -0.04 2.99 2.91 1ib8A1 LYS 144 H -0.69 0.60 0.26 -0.55 8.42 8.04 1ib8A1 LYS 144 HA -0.07 0.16 0.83 -0.75 4.32 4.49 1ib8A1 LYS 144 HB2 -0.20 0.01 -0.13 -0.04 1.87 1.51 1ib8A1 LYS 144 HB3 0.22 0.07 -0.00 -0.04 1.79 2.04 1ib8A1 LYS 144 HG2 -0.03 0.14 -0.01 -0.04 1.46 1.52 1ib8A1 LYS 144 HG3 0.05 -0.00 -0.08 -0.04 1.46 1.38 1ib8A1 LYS 144 HD2 0.09 0.04 0.10 -0.04 1.69 1.87 1ib8A1 LYS 144 HD3 0.02 -0.01 0.11 -0.04 1.68 1.77 1ib8A1 LYS 144 HE2 0.03 -0.01 0.03 -0.04 2.99 3.00 1ib8A1 LYS 144 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1ib8A1 THR 145 H 0.07 0.17 0.18 -0.55 8.28 8.15 1ib8A1 THR 145 HA 0.10 0.18 1.00 -0.75 4.39 4.91 1ib8A1 THR 145 HB 0.04 0.01 -0.02 -0.04 4.32 4.30 1ib8A1 THR 145 HG23 0.03 0.00 0.08 -0.04 1.22 1.30 1ib8A1 VAL 146 H 0.09 0.74 0.41 -0.55 8.24 8.93 1ib8A1 VAL 146 HA 0.00 0.12 0.80 -0.75 4.13 4.29 1ib8A1 VAL 146 HB -0.10 0.00 -0.26 -0.04 2.12 1.73 1ib8A1 VAL 146 HG13 -0.17 0.01 -0.12 -0.04 0.97 0.65 1ib8A1 VAL 146 HG23 -0.18 0.03 0.00 -0.04 0.95 0.76 1ib8A1 GLN 147 H -0.03 0.15 0.15 -0.55 8.47 8.20 1ib8A1 GLN 147 HA 0.00 0.20 0.84 -0.75 4.36 4.64 1ib8A1 GLN 147 HB2 -0.02 -0.01 0.11 -0.04 2.15 2.19 1ib8A1 GLN 147 HB3 -0.01 0.04 -0.08 -0.04 2.02 1.93 1ib8A1 GLN 147 HG2 -0.00 0.01 -0.11 -0.04 2.40 2.26 1ib8A1 GLN 147 HG3 -0.00 -0.05 -0.09 -0.04 2.39 2.21 1ib8A1 GLN 147 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.84 1ib8A1 GLN 147 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1ib8A1 ILE 148 H 0.03 0.46 0.29 -0.55 8.25 8.48 1ib8A1 ILE 148 HA -0.01 0.19 0.97 -0.75 4.18 4.57 1ib8A1 ILE 148 HB 0.07 0.02 0.08 -0.04 1.89 2.01 1ib8A1 ILE 148 HG12 0.03 0.31 0.18 -0.04 1.49 1.97 1ib8A1 ILE 148 HG13 -0.00 -0.06 -0.07 -0.04 1.21 1.03 1ib8A1 ILE 148 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1ib8A1 ILE 148 HD13 -0.10 0.11 -0.48 -0.04 0.88 0.36 1ib8A1 PRO 149 HA 0.07 0.15 0.34 -0.51 4.44 4.49 1ib8A1 PRO 149 HB2 0.05 -0.10 -0.00 -0.04 2.28 2.19 1ib8A1 PRO 149 HB3 0.05 0.07 0.12 -0.04 2.02 2.21 1ib8A1 PRO 149 HG2 0.03 0.03 0.05 -0.04 2.03 2.09 1ib8A1 PRO 149 HG3 0.02 0.09 0.06 -0.04 2.03 2.16 1ib8A1 PRO 149 HD2 0.03 0.03 0.13 -0.04 3.68 3.83 1ib8A1 PRO 149 HD3 0.00 0.28 0.24 -0.04 3.65 4.13 1ib8A1 TYR 150 H 0.13 0.17 0.02 -0.55 8.29 8.06 1ib8A1 TYR 150 HA 0.09 0.07 0.72 -0.75 4.56 4.69 1ib8A1 TYR 150 HB2 0.18 0.16 -0.05 -0.04 3.06 3.31 1ib8A1 TYR 150 HB3 0.06 0.05 0.19 -0.04 2.98 3.24 1ib8A1 TYR 150 HD2 0.09 0.03 0.05 -0.04 7.15 7.28 1ib8A1 TYR 150 HE2 0.05 -0.03 0.01 -0.04 6.85 6.83 1ib8A1 SER 151 H -0.02 -0.06 0.03 -0.55 8.46 7.86 1ib8A1 SER 151 HA -0.25 0.06 0.30 -0.75 4.49 3.85 1ib8A1 SER 151 HB2 -0.10 -0.03 -0.26 -0.04 3.95 3.51 1ib8A1 SER 151 HB3 -0.10 -0.01 0.26 -0.04 3.93 4.04 1ib8A1 LEU 152 H 0.00 -0.04 0.09 -0.55 8.37 7.87 1ib8A1 LEU 152 HA 0.04 0.25 0.71 -0.75 4.35 4.60 1ib8A1 LEU 152 HB2 0.05 -0.01 -0.04 -0.04 1.64 1.60 1ib8A1 LEU 152 HB3 0.07 -0.05 0.16 -0.04 1.64 1.78 1ib8A1 LEU 152 HG 0.00 0.16 -0.67 -0.04 1.64 1.09 1ib8A1 LEU 152 HD13 0.03 0.01 -0.09 -0.04 0.93 0.83 1ib8A1 LEU 152 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 1ib8A1 VAL 153 H 0.01 0.07 0.02 -0.55 8.24 7.80 1ib8A1 VAL 153 HA 0.02 0.09 0.66 -0.75 4.13 4.14 1ib8A1 VAL 153 HB -0.01 -0.01 -0.06 -0.04 2.12 2.00 1ib8A1 VAL 153 HG13 0.04 -0.03 -0.09 -0.04 0.97 0.85 1ib8A1 VAL 153 HG23 0.01 0.02 0.02 -0.04 0.95 0.97 1ib8A1 SER 154 H -0.05 0.18 0.16 -0.55 8.46 8.20 1ib8A1 SER 154 HA 0.02 0.20 0.92 -0.75 4.49 4.88 1ib8A1 SER 154 HB2 -0.25 -0.12 0.05 -0.04 3.95 3.58 1ib8A1 SER 154 HB3 -0.36 0.25 0.13 -0.04 3.93 3.91 1ib8A1 LYS 155 H -0.14 0.20 0.20 -0.55 8.42 8.13 1ib8A1 LYS 155 HA -0.07 0.27 0.90 -0.75 4.32 4.66 1ib8A1 LYS 155 HB2 -0.13 0.05 -0.02 -0.04 1.87 1.73 1ib8A1 LYS 155 HB3 -0.17 -0.11 0.28 -0.04 1.79 1.74 1ib8A1 LYS 155 HG2 0.12 -0.01 0.01 -0.04 1.46 1.53 1ib8A1 LYS 155 HG3 0.01 0.06 0.02 -0.04 1.46 1.50 1ib8A1 LYS 155 HD2 -0.06 0.01 -0.05 -0.04 1.69 1.54 1ib8A1 LYS 155 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1ib8A1 LYS 155 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 1ib8A1 LYS 155 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1ib8A1 ALA 156 H -0.07 0.22 -0.19 -0.55 8.40 7.81 1ib8A1 ALA 156 HA -0.22 0.45 1.04 -0.75 4.34 4.86 1ib8A1 ALA 156 HB3 -0.05 -0.04 -0.01 -0.04 1.41 1.27 1ib8A1 ARG 157 H -0.02 0.60 0.35 -0.55 8.46 8.84 1ib8A1 ARG 157 HA 0.04 0.03 0.88 -0.75 4.34 4.53 1ib8A1 ARG 157 HB2 0.24 0.07 0.00 -0.04 1.90 2.17 1ib8A1 ARG 157 HB3 0.08 -0.01 0.09 -0.04 1.80 1.92 1ib8A1 ARG 157 HG2 0.07 0.03 -0.25 -0.04 1.67 1.48 1ib8A1 ARG 157 HG3 0.14 -0.07 -0.63 -0.04 1.67 1.08 1ib8A1 ARG 157 HD2 0.37 0.00 -0.11 -0.04 3.22 3.44 1ib8A1 ARG 157 HD3 0.08 0.04 -0.05 -0.04 3.22 3.25 1ib8A1 LEU 158 H 0.04 0.03 0.11 -0.55 8.37 8.01 1ib8A1 LEU 158 HA 0.03 0.08 0.46 -0.75 4.35 4.16 1ib8A1 LEU 158 HB2 0.03 -0.05 0.01 -0.04 1.64 1.59 1ib8A1 LEU 158 HB3 0.03 0.08 0.01 -0.04 1.64 1.73 1ib8A1 LEU 158 HG 0.02 -0.21 -0.18 -0.04 1.64 1.23 1ib8A1 LEU 158 HD13 0.02 -0.09 -0.07 -0.04 0.93 0.75 1ib8A1 LEU 158 HD23 0.01 0.02 -0.05 -0.04 0.89 0.82 1ib8A1 ALA 159 H 0.05 0.29 0.34 -0.55 8.40 8.54 1ib8A1 ALA 159 HA 0.07 0.06 0.60 -0.75 4.34 4.31 1ib8A1 ALA 159 HB3 0.04 -0.07 -0.19 -0.04 1.41 1.16 1ib8A1 VAL 160 H 0.16 0.19 0.09 -0.55 8.24 8.12 1ib8A1 VAL 160 HA 0.13 0.09 1.01 -0.75 4.13 4.60 1ib8A1 VAL 160 HB 0.05 -0.03 0.08 -0.04 2.12 2.18 1ib8A1 VAL 160 HG13 0.01 0.04 -0.08 -0.04 0.97 0.91 1ib8A1 VAL 160 HG23 0.05 0.02 -0.17 -0.04 0.95 0.80 1ib8A1 LYS 161 H -0.01 0.11 0.08 -0.55 8.42 8.04 1ib8A1 LYS 161 HA -0.56 -0.05 0.40 -0.75 4.32 3.37 1ib8A1 LYS 161 HB2 -0.98 -0.05 0.03 -0.04 1.87 0.83 1ib8A1 LYS 161 HB3 -0.23 0.03 0.14 -0.04 1.79 1.69 1ib8A1 LYS 161 HG2 -0.19 0.05 -0.21 -0.04 1.46 1.08 1ib8A1 LYS 161 HG3 -0.35 -0.03 -0.12 -0.04 1.46 0.91 1ib8A1 LYS 161 HD2 -0.25 -0.03 -0.05 -0.04 1.69 1.32 1ib8A1 LYS 161 HD3 -0.15 0.01 -0.04 -0.04 1.68 1.47 1ib8A1 LYS 161 HE2 -0.11 0.01 -0.09 -0.04 2.99 2.76 1ib8A1 LYS 161 HE3 -0.10 -0.02 -0.06 -0.04 2.99 2.77 1ib8A1 LEU 162 H -0.11 0.07 0.25 -0.55 8.37 8.03 1ib8A1 LEU 162 HA -0.04 -0.03 0.36 -0.75 4.35 3.88 1ib8A1 LEU 162 HB2 -0.09 0.10 -0.51 -0.04 1.64 1.09 1ib8A1 LEU 162 HB3 -0.05 -0.02 0.04 -0.04 1.64 1.57 1ib8A1 LEU 162 HG -0.07 -0.03 -0.01 -0.04 1.64 1.50 1ib8A1 LEU 162 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.82 1ib8A1 LEU 162 HD23 -0.03 -0.04 0.09 -0.04 0.89 0.87 1ib8A1 LEU 163 H -0.02 -0.00 0.14 -0.55 8.37 7.94 1ib8A1 LEU 163 HA -0.01 0.25 0.80 -0.75 4.35 4.63 1ib8A1 LEU 163 HB2 -0.01 -0.07 0.12 -0.04 1.64 1.63 1ib8A1 LEU 163 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.59 1ib8A1 LEU 163 HG -0.00 0.08 -0.14 -0.04 1.64 1.53 1ib8A1 LEU 163 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1ib8A1 LEU 163 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1ib8A1 GLU 164 H -0.02 -0.04 0.05 -0.55 8.60 8.04 1ib8A1 GLU 164 HA -0.01 0.18 0.36 -0.75 4.29 4.07 1ib8A1 GLU 164 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 1ib8A1 GLU 164 HB3 -0.01 0.05 0.06 -0.04 1.99 2.04 1ib8A1 GLU 164 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 1ib8A1 GLU 164 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30