============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 -11.978 18.588 -10.554 -99.200 -91.000 PHE 10 1.000 7.293 1.861 -6.881 -99.200 -91.000 PHE 19 1.000 18.381 7.833 -3.175 -99.200 -91.000 PHE 22 1.000 6.729 4.023 0.629 -99.200 -91.000 TYR 25 0.840 9.378 -3.637 2.880 -99.200 -91.000 HIS 52 0.900 -4.071 -1.226 -2.992 -99.200 -91.000 PHE 55 1.000 4.334 -10.557 -6.384 -99.200 -91.000 TYR 59 0.840 -2.820 -5.980 -13.610 -99.200 -91.000 HIS 78 0.900 -8.149 -4.263 -0.710 -99.200 -91.000 HIS 87 0.900 -8.004 -11.784 -5.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA8 LEU 1 HA -0.40 -0.09 0.19 -0.75 4.35 3.30 1iqoA8 LEU 1 HB2 -0.08 -0.02 0.03 -0.04 1.64 1.52 1iqoA8 LEU 1 HB3 -0.07 0.09 -0.13 -0.04 1.64 1.50 1iqoA8 LEU 1 HG -0.12 -0.04 0.07 -0.04 1.64 1.51 1iqoA8 LEU 1 HD13 -0.12 -0.00 0.04 -0.04 0.93 0.80 1iqoA8 LEU 1 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 1iqoA8 PHE 2 H -0.36 0.05 0.09 -0.55 8.34 7.57 1iqoA8 PHE 2 HA 0.00 0.09 0.56 -0.75 4.62 4.51 1iqoA8 PHE 2 HB2 0.00 -0.02 0.08 -0.04 3.15 3.17 1iqoA8 PHE 2 HB3 0.00 0.01 -0.01 -0.04 3.06 3.02 1iqoA8 PHE 2 HD2 0.00 0.02 0.00 -0.04 7.28 7.26 1iqoA8 PHE 2 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 1iqoA8 PHE 2 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1iqoA8 ILE 3 H 0.15 0.15 0.14 -0.55 8.25 8.14 1iqoA8 ILE 3 HA 0.06 0.17 0.85 -0.75 4.18 4.51 1iqoA8 ILE 3 HB 0.04 0.06 0.04 -0.04 1.89 1.99 1iqoA8 ILE 3 HG12 0.03 -0.04 -0.11 -0.04 1.49 1.34 1iqoA8 ILE 3 HG13 0.03 0.06 -0.09 -0.04 1.21 1.18 1iqoA8 ILE 3 HG23 0.05 -0.02 0.15 -0.04 0.93 1.08 1iqoA8 ILE 3 HD13 0.02 -0.00 -0.01 -0.04 0.88 0.86 1iqoA8 ALA 4 H 0.06 0.26 0.10 -0.55 8.40 8.27 1iqoA8 ALA 4 HA 0.03 0.13 0.94 -0.75 4.34 4.68 1iqoA8 ALA 4 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.39 1iqoA8 THR 5 H 0.01 0.09 0.15 -0.55 8.28 7.99 1iqoA8 THR 5 HA 0.02 0.23 0.82 -0.75 4.39 4.71 1iqoA8 THR 5 HB 0.01 0.20 0.15 -0.04 4.32 4.65 1iqoA8 THR 5 HG23 0.02 0.02 0.00 -0.04 1.22 1.23 1iqoA8 LEU 6 H 0.00 0.34 0.22 -0.55 8.37 8.38 1iqoA8 LEU 6 HA -0.02 0.16 0.80 -0.75 4.35 4.55 1iqoA8 LEU 6 HB2 0.01 -0.02 0.19 -0.04 1.64 1.77 1iqoA8 LEU 6 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 1iqoA8 LEU 6 HG -0.01 0.04 0.00 -0.04 1.64 1.64 1iqoA8 LEU 6 HD13 0.01 0.00 -0.13 -0.04 0.93 0.78 1iqoA8 LEU 6 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 1iqoA8 LYS 7 H -0.04 0.26 0.18 -0.55 8.42 8.25 1iqoA8 LYS 7 HA -0.08 0.19 1.07 -0.75 4.32 4.74 1iqoA8 LYS 7 HB2 -0.05 0.02 0.15 -0.04 1.87 1.95 1iqoA8 LYS 7 HB3 -0.07 -0.01 -0.03 -0.04 1.79 1.64 1iqoA8 LYS 7 HG2 -0.03 0.01 -0.10 -0.04 1.46 1.30 1iqoA8 LYS 7 HG3 -0.02 -0.01 -0.38 -0.04 1.46 1.00 1iqoA8 LYS 7 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 1iqoA8 LYS 7 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1iqoA8 LYS 7 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.86 1iqoA8 LYS 7 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1iqoA8 GLY 8 H -0.16 0.70 0.31 -0.55 8.43 8.73 1iqoA8 GLY 8 HA2 -0.30 0.18 0.98 -0.51 4.01 4.36 1iqoA8 GLY 8 HA3 -0.47 -0.03 0.37 -0.51 4.01 3.37 1iqoA8 ILE 9 H -0.21 0.23 0.05 -0.55 8.25 7.78 1iqoA8 ILE 9 HA -0.14 0.13 0.69 -0.75 4.18 4.10 1iqoA8 ILE 9 HB -0.08 0.01 0.22 -0.04 1.89 2.00 1iqoA8 ILE 9 HG12 -0.07 -0.00 -0.02 -0.04 1.49 1.36 1iqoA8 ILE 9 HG13 -0.11 -0.06 -0.14 -0.04 1.21 0.86 1iqoA8 ILE 9 HG23 -0.06 0.00 -0.05 -0.04 0.93 0.78 1iqoA8 ILE 9 HD13 -0.07 0.02 0.02 -0.04 0.88 0.80 1iqoA8 PHE 10 H -0.12 0.41 0.23 -0.55 8.34 8.31 1iqoA8 PHE 10 HA -0.03 0.09 0.57 -0.75 4.62 4.50 1iqoA8 PHE 10 HB2 -0.02 0.04 0.14 -0.04 3.15 3.27 1iqoA8 PHE 10 HB3 -0.03 -0.05 -0.05 -0.04 3.06 2.89 1iqoA8 PHE 10 HD2 -0.03 0.11 0.02 -0.04 7.28 7.34 1iqoA8 PHE 10 HE2 -0.05 -0.02 -0.01 -0.04 7.38 7.26 1iqoA8 PHE 10 HZ -0.13 -0.03 -0.03 -0.04 7.32 7.09 1iqoA8 THR 11 H 0.15 0.25 0.33 -0.55 8.28 8.47 1iqoA8 THR 11 HA 0.06 0.02 0.73 -0.75 4.39 4.44 1iqoA8 THR 11 HB 0.03 0.05 0.12 -0.04 4.32 4.48 1iqoA8 THR 11 HG23 0.01 0.10 -0.30 -0.04 1.22 0.99 1iqoA8 LEU 12 H 0.03 0.46 0.01 -0.55 8.37 8.33 1iqoA8 LEU 12 HA 0.02 0.11 0.18 -0.75 4.35 3.91 1iqoA8 LEU 12 HB2 0.02 0.13 -0.41 -0.04 1.64 1.34 1iqoA8 LEU 12 HB3 0.01 -0.21 0.10 -0.04 1.64 1.49 1iqoA8 LEU 12 HG 0.01 0.29 0.19 -0.04 1.64 2.08 1iqoA8 LEU 12 HD13 0.02 0.01 -0.02 -0.04 0.93 0.89 1iqoA8 LEU 12 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1iqoA8 LYS 13 H 0.00 0.20 0.25 -0.55 8.42 8.32 1iqoA8 LYS 13 HA -0.02 0.08 0.41 -0.75 4.32 4.04 1iqoA8 LYS 13 HB2 -0.01 0.04 0.23 -0.04 1.87 2.09 1iqoA8 LYS 13 HB3 -0.02 0.15 0.07 -0.04 1.79 1.95 1iqoA8 LYS 13 HG2 -0.01 -0.26 0.21 -0.04 1.46 1.35 1iqoA8 LYS 13 HG3 -0.01 0.11 0.09 -0.04 1.46 1.61 1iqoA8 LYS 13 HD2 -0.02 0.03 0.06 -0.04 1.69 1.73 1iqoA8 LYS 13 HD3 -0.02 0.10 0.05 -0.04 1.68 1.77 1iqoA8 LYS 13 HE2 -0.04 0.09 0.07 -0.04 2.99 3.06 1iqoA8 LYS 13 HE3 -0.04 -0.04 0.14 -0.04 2.99 3.01 1iqoA8 ASP 14 H -0.00 -0.01 -0.56 -0.55 8.40 7.27 1iqoA8 ASP 14 HA -0.02 0.16 0.56 -0.75 4.63 4.57 1iqoA8 ASP 14 HB2 0.00 0.03 0.08 -0.04 2.71 2.78 1iqoA8 ASP 14 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.64 1iqoA8 LEU 15 H -0.01 0.48 -0.47 -0.55 8.37 7.82 1iqoA8 LEU 15 HA 0.10 -0.02 0.48 -0.75 4.35 4.16 1iqoA8 LEU 15 HB2 0.14 -0.28 0.05 -0.04 1.64 1.51 1iqoA8 LEU 15 HB3 0.02 0.25 -0.14 -0.04 1.64 1.74 1iqoA8 LEU 15 HG -0.29 0.05 -0.24 -0.04 1.64 1.12 1iqoA8 LEU 15 HD13 -0.44 -0.04 -0.23 -0.04 0.93 0.17 1iqoA8 LEU 15 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.59 1iqoA8 PRO 16 HA -0.18 -0.02 0.28 -0.51 4.44 4.01 1iqoA8 PRO 16 HB2 -0.08 0.10 0.04 -0.04 2.28 2.30 1iqoA8 PRO 16 HB3 -0.17 -0.10 -0.03 -0.04 2.02 1.68 1iqoA8 PRO 16 HG2 -0.13 0.11 0.02 -0.04 2.03 1.99 1iqoA8 PRO 16 HG3 -0.22 -0.08 -0.03 -0.04 2.03 1.65 1iqoA8 PRO 16 HD2 -0.06 0.10 -0.41 -0.04 3.68 3.27 1iqoA8 PRO 16 HD3 -0.11 0.08 -0.20 -0.04 3.65 3.37 1iqoA8 GLU 17 H 0.14 0.86 -0.09 -0.55 8.60 8.97 1iqoA8 GLU 17 HA 0.05 0.06 0.33 -0.75 4.29 3.98 1iqoA8 GLU 17 HB2 0.10 0.11 0.18 -0.04 2.09 2.44 1iqoA8 GLU 17 HB3 0.06 -0.05 0.24 -0.04 1.99 2.20 1iqoA8 GLU 17 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 1iqoA8 GLU 17 HG3 0.03 -0.03 0.04 -0.04 2.34 2.35 1iqoA8 GLU 18 H 0.06 0.59 0.35 -0.55 8.60 9.06 1iqoA8 GLU 18 HA 0.06 0.02 0.36 -0.75 4.29 3.98 1iqoA8 GLU 18 HB2 0.08 -0.07 -0.56 -0.04 2.09 1.50 1iqoA8 GLU 18 HB3 0.07 -0.06 -0.11 -0.04 1.99 1.85 1iqoA8 GLU 18 HG2 0.03 -0.05 0.16 -0.04 2.34 2.44 1iqoA8 GLU 18 HG3 0.04 0.15 0.19 -0.04 2.34 2.69 1iqoA8 PHE 19 H 0.10 0.12 -0.11 -0.55 8.34 7.89 1iqoA8 PHE 19 HA -0.03 0.10 0.51 -0.75 4.62 4.45 1iqoA8 PHE 19 HB2 -0.02 0.09 -0.36 -0.04 3.15 2.82 1iqoA8 PHE 19 HB3 -0.04 -0.10 0.04 -0.04 3.06 2.92 1iqoA8 PHE 19 HD2 -0.02 0.05 0.08 -0.04 7.28 7.35 1iqoA8 PHE 19 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.33 1iqoA8 PHE 19 HZ -0.01 -0.02 0.00 -0.04 7.32 7.26 1iqoA8 ARG 20 H 0.08 0.12 -0.03 -0.55 8.46 8.07 1iqoA8 ARG 20 HA -0.17 0.06 0.48 -0.75 4.34 3.97 1iqoA8 ARG 20 HB2 -0.27 0.23 0.00 -0.04 1.90 1.82 1iqoA8 ARG 20 HB3 -0.14 -0.05 0.01 -0.04 1.80 1.59 1iqoA8 ARG 20 HG2 -0.12 0.15 -0.16 -0.04 1.67 1.50 1iqoA8 ARG 20 HG3 -0.15 -0.02 0.04 -0.04 1.67 1.49 1iqoA8 ARG 20 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.04 1iqoA8 ARG 20 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.08 1iqoA8 PRO 21 HA -0.48 0.16 0.39 -0.51 4.44 3.99 1iqoA8 PRO 21 HB2 -0.48 -0.21 0.13 -0.04 2.28 1.67 1iqoA8 PRO 21 HB3 -0.22 0.13 0.06 -0.04 2.02 1.95 1iqoA8 PRO 21 HG2 -0.65 -0.10 -0.14 -0.04 2.03 1.11 1iqoA8 PRO 21 HG3 -1.37 0.14 -0.11 -0.04 2.03 0.64 1iqoA8 PRO 21 HD2 -0.30 0.17 0.10 -0.04 3.68 3.61 1iqoA8 PRO 21 HD3 -0.25 0.09 0.04 -0.04 3.65 3.49 1iqoA8 PHE 22 H -0.74 0.14 0.13 -0.55 8.34 7.32 1iqoA8 PHE 22 HA 0.04 0.23 0.60 -0.75 4.62 4.73 1iqoA8 PHE 22 HB2 0.01 -0.01 0.01 -0.04 3.15 3.12 1iqoA8 PHE 22 HB3 0.13 0.08 0.05 -0.04 3.06 3.28 1iqoA8 PHE 22 HD2 0.08 0.01 -0.00 -0.04 7.28 7.33 1iqoA8 PHE 22 HE2 0.07 0.04 -0.03 -0.04 7.38 7.42 1iqoA8 PHE 22 HZ 0.06 0.05 -0.03 -0.04 7.32 7.35 1iqoA8 VAL 23 H -0.07 0.09 0.00 -0.55 8.24 7.72 1iqoA8 VAL 23 HA -0.45 0.10 0.28 -0.75 4.13 3.31 1iqoA8 VAL 23 HB -0.03 0.02 0.03 -0.04 2.12 2.10 1iqoA8 VAL 23 HG13 -0.39 0.02 -0.17 -0.04 0.97 0.38 1iqoA8 VAL 23 HG23 -0.12 0.01 -0.08 -0.04 0.95 0.73 1iqoA8 ASP 24 H -0.30 0.06 -1.04 -0.55 8.40 6.58 1iqoA8 ASP 24 HA -0.21 0.05 0.23 -0.75 4.63 3.94 1iqoA8 ASP 24 HB2 -0.21 0.05 -0.13 -0.04 2.71 2.39 1iqoA8 ASP 24 HB3 -0.09 0.06 -0.06 -0.04 2.70 2.57 1iqoA8 TYR 25 H -0.14 0.38 -0.18 -0.55 8.29 7.80 1iqoA8 TYR 25 HA -0.04 0.07 0.29 -0.75 4.56 4.13 1iqoA8 TYR 25 HB2 -0.01 0.02 0.04 -0.04 3.06 3.06 1iqoA8 TYR 25 HB3 -0.01 0.04 0.09 -0.04 2.98 3.06 1iqoA8 TYR 25 HD2 0.01 -0.02 -0.26 -0.04 7.15 6.85 1iqoA8 TYR 25 HE2 0.04 -0.05 -0.07 -0.04 6.85 6.73 1iqoA8 LYS 26 H -0.61 0.29 -0.59 -0.55 8.42 6.96 1iqoA8 LYS 26 HA 0.06 0.03 0.47 -0.75 4.32 4.12 1iqoA8 LYS 26 HB2 -0.34 -0.07 0.06 -0.04 1.87 1.47 1iqoA8 LYS 26 HB3 -0.24 0.18 0.06 -0.04 1.79 1.75 1iqoA8 LYS 26 HG2 -0.18 0.01 -0.08 -0.04 1.46 1.17 1iqoA8 LYS 26 HG3 -0.08 -0.02 0.09 -0.04 1.46 1.41 1iqoA8 LYS 26 HD2 -0.11 -0.00 -0.04 -0.04 1.69 1.50 1iqoA8 LYS 26 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.61 1iqoA8 LYS 26 HE2 -0.10 0.03 -0.07 -0.04 2.99 2.80 1iqoA8 LYS 26 HE3 -0.03 -0.02 -0.10 -0.04 2.99 2.80 1iqoA8 ALA 27 H -0.13 0.54 -0.26 -0.55 8.40 7.99 1iqoA8 ALA 27 HA -0.07 0.13 0.53 -0.75 4.34 4.17 1iqoA8 ALA 27 HB3 -0.08 -0.04 0.07 -0.04 1.41 1.31 1iqoA8 GLY 28 H -0.02 0.31 -0.31 -0.55 8.43 7.87 1iqoA8 GLY 28 HA2 -0.01 0.04 0.77 -0.51 4.01 4.29 1iqoA8 GLY 28 HA3 -0.01 0.05 0.31 -0.51 4.01 3.85 1iqoA8 LEU 29 H 0.02 0.20 -0.07 -0.55 8.37 7.97 1iqoA8 LEU 29 HA 0.05 0.05 0.44 -0.75 4.35 4.15 1iqoA8 LEU 29 HB2 0.05 -0.03 0.08 -0.04 1.64 1.70 1iqoA8 LEU 29 HB3 0.14 0.13 0.12 -0.04 1.64 1.99 1iqoA8 LEU 29 HG 0.03 -0.01 -0.01 -0.04 1.64 1.61 1iqoA8 LEU 29 HD13 -0.01 -0.06 -0.00 -0.04 0.93 0.82 1iqoA8 LEU 29 HD23 0.00 -0.02 -0.32 -0.04 0.89 0.51 1iqoA8 GLU 30 H 0.00 -0.18 -0.57 -0.55 8.60 7.30 1iqoA8 GLU 30 HA -0.00 0.12 0.25 -0.75 4.29 3.91 1iqoA8 GLU 30 HB2 -0.00 0.29 0.01 -0.04 2.09 2.35 1iqoA8 GLU 30 HB3 -0.00 -0.06 -0.11 -0.04 1.99 1.77 1iqoA8 GLU 30 HG2 -0.00 0.00 0.07 -0.04 2.34 2.36 1iqoA8 GLU 30 HG3 -0.00 0.01 0.07 -0.04 2.34 2.37 1iqoA8 LYS 31 H -0.01 0.12 -0.06 -0.55 8.42 7.92 1iqoA8 LYS 31 HA -0.01 0.04 0.26 -0.75 4.32 3.86 1iqoA8 LYS 31 HB2 -0.01 -0.04 -0.13 -0.04 1.87 1.66 1iqoA8 LYS 31 HB3 -0.00 0.21 0.06 -0.04 1.79 2.02 1iqoA8 LYS 31 HG2 -0.00 -0.02 0.02 -0.04 1.46 1.41 1iqoA8 LYS 31 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 1iqoA8 LYS 31 HD2 -0.00 0.05 0.09 -0.04 1.69 1.79 1iqoA8 LYS 31 HD3 -0.00 0.03 0.10 -0.04 1.68 1.77 1iqoA8 LYS 31 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1iqoA8 LYS 31 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1iqoA8 LYS 32 H -0.01 -0.11 -0.27 -0.55 8.42 7.47 1iqoA8 LYS 32 HA -0.01 0.17 0.47 -0.75 4.32 4.19 1iqoA8 LYS 32 HB2 -0.02 -0.01 -0.05 -0.04 1.87 1.74 1iqoA8 LYS 32 HB3 -0.04 -0.01 0.10 -0.04 1.79 1.80 1iqoA8 LYS 32 HG2 -0.04 0.03 -0.26 -0.04 1.46 1.14 1iqoA8 LYS 32 HG3 -0.03 0.00 -0.03 -0.04 1.46 1.36 1iqoA8 LYS 32 HD2 -0.07 0.00 -0.01 -0.04 1.69 1.57 1iqoA8 LYS 32 HD3 -0.14 0.01 -0.05 -0.04 1.68 1.45 1iqoA8 LYS 32 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 1iqoA8 LYS 32 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 1iqoA8 LYS 33 H -0.03 0.20 0.07 -0.55 8.42 8.10 1iqoA8 LYS 33 HA 0.01 0.13 0.70 -0.75 4.32 4.40 1iqoA8 LYS 33 HB2 0.04 0.07 0.01 -0.04 1.87 1.95 1iqoA8 LYS 33 HB3 0.01 0.08 -0.07 -0.04 1.79 1.76 1iqoA8 LYS 33 HG2 -0.17 -0.02 -0.08 -0.04 1.46 1.15 1iqoA8 LYS 33 HG3 -0.10 -0.10 -0.03 -0.04 1.46 1.18 1iqoA8 LYS 33 HD2 -0.09 0.07 0.07 -0.04 1.69 1.70 1iqoA8 LYS 33 HD3 -0.00 0.06 -0.35 -0.04 1.68 1.35 1iqoA8 LYS 33 HE2 -0.31 -0.01 -0.12 -0.04 2.99 2.51 1iqoA8 LYS 33 HE3 -0.47 -0.01 -0.08 -0.04 2.99 2.40 1iqoA8 LEU 34 H 0.02 0.15 0.13 -0.55 8.37 8.12 1iqoA8 LEU 34 HA -0.00 0.25 0.86 -0.75 4.35 4.70 1iqoA8 LEU 34 HB2 0.01 0.03 0.03 -0.04 1.64 1.67 1iqoA8 LEU 34 HB3 0.00 -0.11 0.02 -0.04 1.64 1.51 1iqoA8 LEU 34 HG -0.00 0.01 -0.03 -0.04 1.64 1.57 1iqoA8 LEU 34 HD13 -0.01 0.05 -0.02 -0.04 0.93 0.91 1iqoA8 LEU 34 HD23 -0.00 0.01 -0.22 -0.04 0.89 0.65 1iqoA8 SER 35 H 0.00 0.12 0.07 -0.55 8.46 8.11 1iqoA8 SER 35 HA 0.05 0.21 0.61 -0.75 4.49 4.61 1iqoA8 SER 35 HB2 -0.01 0.07 0.00 -0.04 3.95 3.98 1iqoA8 SER 35 HB3 0.01 -0.23 -0.37 -0.04 3.93 3.30 1iqoA8 ASP 36 H 0.01 0.04 0.14 -0.55 8.40 8.04 1iqoA8 ASP 36 HA 0.01 -0.02 0.50 -0.75 4.63 4.36 1iqoA8 ASP 36 HB2 0.01 -0.04 -0.37 -0.04 2.71 2.27 1iqoA8 ASP 36 HB3 0.01 0.10 0.23 -0.04 2.70 3.00 1iqoA8 ASP 37 H 0.02 0.73 0.54 -0.55 8.40 9.15 1iqoA8 ASP 37 HA 0.02 0.17 0.92 -0.75 4.63 4.98 1iqoA8 ASP 37 HB2 0.01 -0.05 0.04 -0.04 2.71 2.67 1iqoA8 ASP 37 HB3 0.02 0.05 0.10 -0.04 2.70 2.83 1iqoA8 ASP 38 H 0.03 0.07 -0.34 -0.55 8.40 7.62 1iqoA8 ASP 38 HA 0.03 0.25 0.57 -0.75 4.63 4.72 1iqoA8 ASP 38 HB2 0.07 0.24 0.31 -0.04 2.71 3.29 1iqoA8 ASP 38 HB3 0.09 -0.14 -0.04 -0.04 2.70 2.57 1iqoA8 GLU 39 H 0.05 0.32 0.16 -0.55 8.60 8.59 1iqoA8 GLU 39 HA 0.05 -0.03 0.62 -0.75 4.29 4.17 1iqoA8 GLU 39 HB2 -0.02 0.11 -0.13 -0.04 2.09 2.01 1iqoA8 GLU 39 HB3 -0.03 -0.03 -0.06 -0.04 1.99 1.84 1iqoA8 GLU 39 HG2 0.02 -0.11 0.19 -0.04 2.34 2.39 1iqoA8 GLU 39 HG3 0.02 0.19 -0.23 -0.04 2.34 2.27 1iqoA8 ILE 40 H 0.07 0.98 0.34 -0.55 8.25 9.09 1iqoA8 ILE 40 HA 0.12 -0.05 0.98 -0.75 4.18 4.48 1iqoA8 ILE 40 HB 0.21 -0.04 0.03 -0.04 1.89 2.05 1iqoA8 ILE 40 HG12 0.12 -0.10 -0.60 -0.04 1.49 0.87 1iqoA8 ILE 40 HG13 0.06 -0.03 -0.22 -0.04 1.21 0.97 1iqoA8 ILE 40 HG23 0.15 -0.01 -0.08 -0.04 0.93 0.95 1iqoA8 ILE 40 HD13 0.31 0.03 -0.10 -0.04 0.88 1.08 1iqoA8 ALA 41 H 0.04 0.42 0.20 -0.55 8.40 8.52 1iqoA8 ALA 41 HA -0.07 0.19 1.08 -0.75 4.34 4.78 1iqoA8 ALA 41 HB3 -0.15 -0.00 -0.06 -0.04 1.41 1.15 1iqoA8 ILE 42 H -0.09 0.47 0.29 -0.55 8.25 8.36 1iqoA8 ILE 42 HA -0.20 0.17 1.07 -0.75 4.18 4.46 1iqoA8 ILE 42 HB 0.02 -0.00 0.14 -0.04 1.89 2.00 1iqoA8 ILE 42 HG12 0.08 -0.04 0.04 -0.04 1.49 1.52 1iqoA8 ILE 42 HG13 0.06 0.08 -0.59 -0.04 1.21 0.72 1iqoA8 ILE 42 HG23 -0.01 0.05 -0.03 -0.04 0.93 0.89 1iqoA8 ILE 42 HD13 0.31 -0.01 -0.08 -0.04 0.88 1.05 1iqoA8 ILE 43 H -0.56 0.46 0.31 -0.55 8.25 7.91 1iqoA8 ILE 43 HA -0.10 0.26 1.10 -0.75 4.18 4.69 1iqoA8 ILE 43 HB 0.02 0.04 -0.01 -0.04 1.89 1.90 1iqoA8 ILE 43 HG12 -0.01 -0.01 -0.16 -0.04 1.49 1.27 1iqoA8 ILE 43 HG13 -0.09 0.11 -0.57 -0.04 1.21 0.62 1iqoA8 ILE 43 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 1iqoA8 ILE 43 HD13 0.01 -0.00 -0.28 -0.04 0.88 0.57 1iqoA8 SER 44 H -0.03 0.76 0.39 -0.55 8.46 9.03 1iqoA8 SER 44 HA -0.00 -0.02 0.95 -0.75 4.49 4.66 1iqoA8 SER 44 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1iqoA8 SER 44 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1iqoA8 ILE 45 H 0.05 0.11 0.41 -0.55 8.25 8.27 1iqoA8 ILE 45 HA 0.04 0.23 0.74 -0.75 4.18 4.44 1iqoA8 ILE 45 HB 0.05 -0.16 0.25 -0.04 1.89 1.99 1iqoA8 ILE 45 HG12 0.10 -0.18 0.21 -0.04 1.49 1.59 1iqoA8 ILE 45 HG13 0.09 0.05 0.04 -0.04 1.21 1.35 1iqoA8 ILE 45 HG23 0.04 0.03 0.08 -0.04 0.93 1.04 1iqoA8 ILE 45 HD13 0.16 0.08 0.00 -0.04 0.88 1.09 1iqoA8 LYS 46 H 0.03 0.25 0.32 -0.55 8.42 8.46 1iqoA8 LYS 46 HA 0.02 0.31 0.85 -0.75 4.32 4.75 1iqoA8 LYS 46 HB2 0.02 -0.04 0.22 -0.04 1.87 2.03 1iqoA8 LYS 46 HB3 0.02 -0.12 0.11 -0.04 1.79 1.75 1iqoA8 LYS 46 HG2 0.02 0.09 -0.07 -0.04 1.46 1.47 1iqoA8 LYS 46 HG3 0.02 0.02 0.03 -0.04 1.46 1.50 1iqoA8 LYS 46 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1iqoA8 LYS 46 HD3 0.01 -0.07 0.07 -0.04 1.68 1.65 1iqoA8 LYS 46 HE2 0.02 -0.00 0.09 -0.04 2.99 3.05 1iqoA8 LYS 46 HE3 0.02 0.07 0.01 -0.04 2.99 3.05 1iqoA8 GLY 47 H 0.02 0.15 0.03 -0.55 8.43 8.09 1iqoA8 GLY 47 HA2 0.02 -0.00 0.29 -0.51 4.01 3.80 1iqoA8 GLY 47 HA3 0.02 0.20 0.43 -0.51 4.01 4.15 1iqoA8 THR 48 H 0.01 0.69 -0.07 -0.55 8.28 8.37 1iqoA8 THR 48 HA 0.01 0.12 0.46 -0.75 4.39 4.22 1iqoA8 THR 48 HB 0.01 0.01 0.10 -0.04 4.32 4.40 1iqoA8 THR 48 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 1iqoA8 GLN 49 H 0.01 -0.06 -0.38 -0.55 8.47 7.50 1iqoA8 GLN 49 HA 0.01 0.20 0.67 -0.75 4.36 4.48 1iqoA8 GLN 49 HB2 0.02 -0.14 0.14 -0.04 2.15 2.13 1iqoA8 GLN 49 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 1iqoA8 GLN 49 HG2 0.01 -0.07 -0.05 -0.04 2.40 2.25 1iqoA8 GLN 49 HG3 0.01 0.03 0.02 -0.04 2.39 2.42 1iqoA8 GLN 49 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.93 1iqoA8 GLN 49 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1iqoA8 SER 50 H 0.01 -0.01 0.08 -0.55 8.46 8.00 1iqoA8 SER 50 HA -0.01 0.15 0.33 -0.75 4.49 4.21 1iqoA8 SER 50 HB2 0.01 -0.01 0.21 -0.04 3.95 4.12 1iqoA8 SER 50 HB3 0.01 0.24 -0.23 -0.04 3.93 3.91 1iqoA8 ASN 51 H 0.00 0.24 0.20 -0.55 8.53 8.43 1iqoA8 ASN 51 HA 0.05 -0.01 1.01 -0.75 4.76 5.06 1iqoA8 ASN 51 HB2 -0.03 0.18 0.19 -0.04 2.88 3.18 1iqoA8 ASN 51 HB3 -0.00 -0.06 -0.01 -0.04 2.79 2.68 1iqoA8 ASN 51 HD21 -0.06 -0.02 -0.09 -0.04 7.03 6.82 1iqoA8 ASN 51 HD22 -0.17 0.03 -0.06 -0.04 7.74 7.50 1iqoA8 HIS 52 H -0.05 0.52 0.37 -0.55 8.41 8.71 1iqoA8 HIS 52 HA 0.06 0.13 0.98 -0.75 4.63 5.05 1iqoA8 HIS 52 HB2 0.12 -0.01 0.12 -0.04 3.26 3.45 1iqoA8 HIS 52 HB3 0.05 0.02 -0.04 -0.04 3.20 3.18 1iqoA8 HIS 52 HD2 -0.05 0.02 0.11 -0.04 6.97 7.02 1iqoA8 HIS 52 HE1 -0.04 -0.04 -0.17 -0.04 7.75 7.46 1iqoA8 VAL 53 H 0.16 0.18 0.20 -0.55 8.24 8.23 1iqoA8 VAL 53 HA -0.03 0.12 1.01 -0.75 4.13 4.48 1iqoA8 VAL 53 HB 0.10 0.01 0.10 -0.04 2.12 2.28 1iqoA8 VAL 53 HG13 0.07 -0.01 -0.10 -0.04 0.97 0.89 1iqoA8 VAL 53 HG23 0.06 -0.03 -0.14 -0.04 0.95 0.80 1iqoA8 LEU 54 H 0.06 0.35 0.31 -0.55 8.37 8.53 1iqoA8 LEU 54 HA 0.19 0.11 0.99 -0.75 4.35 4.88 1iqoA8 LEU 54 HB2 0.24 -0.03 -0.03 -0.04 1.64 1.78 1iqoA8 LEU 54 HB3 0.09 -0.05 0.04 -0.04 1.64 1.68 1iqoA8 LEU 54 HG 0.15 -0.03 -0.06 -0.04 1.64 1.66 1iqoA8 LEU 54 HD13 0.15 0.01 0.04 -0.04 0.93 1.09 1iqoA8 LEU 54 HD23 0.21 -0.01 -0.06 -0.04 0.89 0.99 1iqoA8 PHE 55 H 0.25 0.19 0.17 -0.55 8.34 8.39 1iqoA8 PHE 55 HA 0.03 0.10 0.83 -0.75 4.62 4.83 1iqoA8 PHE 55 HB2 0.04 0.02 0.04 -0.04 3.15 3.21 1iqoA8 PHE 55 HB3 0.06 0.00 0.15 -0.04 3.06 3.23 1iqoA8 PHE 55 HD2 0.03 -0.01 0.03 -0.04 7.28 7.29 1iqoA8 PHE 55 HE2 0.02 0.03 -0.07 -0.04 7.38 7.32 1iqoA8 PHE 55 HZ 0.02 0.06 -0.05 -0.04 7.32 7.30 1iqoA8 LEU 56 H -0.07 0.36 0.20 -0.55 8.37 8.32 1iqoA8 LEU 56 HA -0.20 0.11 0.86 -0.75 4.35 4.37 1iqoA8 LEU 56 HB2 -0.10 0.10 -0.36 -0.04 1.64 1.24 1iqoA8 LEU 56 HB3 -0.09 0.04 -0.17 -0.04 1.64 1.38 1iqoA8 LEU 56 HG -0.09 -0.15 -0.26 -0.04 1.64 1.10 1iqoA8 LEU 56 HD13 -0.30 0.03 -0.31 -0.04 0.93 0.31 1iqoA8 LEU 56 HD23 -0.18 0.02 -0.23 -0.04 0.89 0.45 1iqoA8 SER 57 H -0.70 0.24 -0.10 -0.55 8.46 7.35 1iqoA8 SER 57 HA -0.54 0.09 0.39 -0.75 4.49 3.68 1iqoA8 SER 57 HB2 -0.09 0.04 -0.02 -0.04 3.95 3.84 1iqoA8 SER 57 HB3 -0.21 0.03 0.07 -0.04 3.93 3.78 1iqoA8 SER 58 H -0.12 -0.10 -0.41 -0.55 8.46 7.28 1iqoA8 SER 58 HA -0.02 0.25 0.57 -0.75 4.49 4.53 1iqoA8 SER 58 HB2 -0.03 0.11 -0.23 -0.04 3.95 3.76 1iqoA8 SER 58 HB3 -0.02 -0.18 0.00 -0.04 3.93 3.69 1iqoA8 TYR 59 H 0.03 0.05 0.03 -0.55 8.29 7.85 1iqoA8 TYR 59 HA -0.04 -0.02 0.32 -0.75 4.56 4.06 1iqoA8 TYR 59 HB2 -0.06 -0.09 -0.16 -0.04 3.06 2.71 1iqoA8 TYR 59 HB3 -0.04 0.21 0.04 -0.04 2.98 3.15 1iqoA8 TYR 59 HD2 -0.02 0.03 -0.07 -0.04 7.15 7.04 1iqoA8 TYR 59 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.75 1iqoA8 ASN 60 H -0.16 0.08 -0.01 -0.55 8.53 7.89 1iqoA8 ASN 60 HA -0.04 0.22 0.79 -0.75 4.76 4.98 1iqoA8 ASN 60 HB2 -0.06 0.09 -0.06 -0.04 2.88 2.81 1iqoA8 ASN 60 HB3 -0.04 0.06 -0.07 -0.04 2.79 2.70 1iqoA8 ASN 60 HD21 -0.04 0.04 -0.07 -0.04 7.03 6.92 1iqoA8 ASN 60 HD22 -0.06 0.02 -0.01 -0.04 7.74 7.65 1iqoA8 SER 61 H -0.04 0.23 0.11 -0.55 8.46 8.21 1iqoA8 SER 61 HA -0.13 -0.12 0.33 -0.75 4.49 3.82 1iqoA8 SER 61 HB2 -0.02 0.05 0.11 -0.04 3.95 4.05 1iqoA8 SER 61 HB3 -0.02 -0.04 0.06 -0.04 3.93 3.89 1iqoA8 VAL 62 H -0.12 -0.11 0.21 -0.55 8.24 7.67 1iqoA8 VAL 62 HA -0.05 0.18 0.46 -0.75 4.13 3.97 1iqoA8 VAL 62 HB -0.08 0.25 -0.16 -0.04 2.12 2.08 1iqoA8 VAL 62 HG13 -0.12 0.01 -0.02 -0.04 0.97 0.79 1iqoA8 VAL 62 HG23 -0.05 0.01 0.15 -0.04 0.95 1.02 1iqoA8 ASP 63 H -0.06 0.10 0.14 -0.55 8.40 8.04 1iqoA8 ASP 63 HA -0.03 0.07 0.43 -0.75 4.63 4.35 1iqoA8 ASP 63 HB2 -0.03 0.02 -0.18 -0.04 2.71 2.49 1iqoA8 ASP 63 HB3 -0.04 0.20 0.33 -0.04 2.70 3.15 1iqoA8 GLU 64 H -0.06 0.95 0.03 -0.55 8.60 8.97 1iqoA8 GLU 64 HA -0.05 0.08 0.37 -0.75 4.29 3.94 1iqoA8 GLU 64 HB2 -0.06 0.09 0.15 -0.04 2.09 2.23 1iqoA8 GLU 64 HB3 -0.09 -0.00 0.03 -0.04 1.99 1.89 1iqoA8 GLU 64 HG2 -0.07 0.05 -0.04 -0.04 2.34 2.23 1iqoA8 GLU 64 HG3 -0.07 -0.04 -0.07 -0.04 2.34 2.12 1iqoA8 ILE 65 H -0.16 0.05 -0.45 -0.55 8.25 7.15 1iqoA8 ILE 65 HA -0.19 0.15 0.34 -0.75 4.18 3.72 1iqoA8 ILE 65 HB -1.70 0.05 -0.15 -0.04 1.89 0.05 1iqoA8 ILE 65 HG12 -0.34 0.28 -0.10 -0.04 1.49 1.29 1iqoA8 ILE 65 HG13 -0.21 -0.31 -0.09 -0.04 1.21 0.57 1iqoA8 ILE 65 HG23 -0.42 0.03 -0.06 -0.04 0.93 0.44 1iqoA8 ILE 65 HD13 -0.17 0.05 -0.26 -0.04 0.88 0.46 1iqoA8 ARG 66 H -0.06 0.05 -0.40 -0.55 8.46 7.49 1iqoA8 ARG 66 HA 0.16 0.09 0.44 -0.75 4.34 4.28 1iqoA8 ARG 66 HB2 0.01 0.14 0.19 -0.04 1.90 2.20 1iqoA8 ARG 66 HB3 0.04 0.05 -0.01 -0.04 1.80 1.83 1iqoA8 ARG 66 HG2 0.09 0.06 -0.00 -0.04 1.67 1.78 1iqoA8 ARG 66 HG3 0.01 -0.19 0.03 -0.04 1.67 1.48 1iqoA8 ARG 66 HD2 0.02 0.02 0.01 -0.04 3.22 3.24 1iqoA8 ARG 66 HD3 0.01 -0.03 0.06 -0.04 3.22 3.22 1iqoA8 LYS 67 H -0.00 0.56 -0.00 -0.55 8.42 8.42 1iqoA8 LYS 67 HA 0.01 0.02 0.31 -0.75 4.32 3.91 1iqoA8 LYS 67 HB2 -0.02 0.08 0.06 -0.04 1.87 1.95 1iqoA8 LYS 67 HB3 -0.00 0.01 0.01 -0.04 1.79 1.76 1iqoA8 LYS 67 HG2 -0.00 0.01 0.00 -0.04 1.46 1.43 1iqoA8 LYS 67 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.46 1iqoA8 LYS 67 HD2 -0.02 -0.05 -0.12 -0.04 1.69 1.47 1iqoA8 LYS 67 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.54 1iqoA8 LYS 67 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1iqoA8 LYS 67 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1iqoA8 GLU 68 H 0.01 0.27 -0.69 -0.55 8.60 7.64 1iqoA8 GLU 68 HA 0.01 0.04 0.38 -0.75 4.29 3.96 1iqoA8 GLU 68 HB2 -0.01 0.17 0.11 -0.04 2.09 2.32 1iqoA8 GLU 68 HB3 0.10 0.07 0.03 -0.04 1.99 2.14 1iqoA8 GLU 68 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.26 1iqoA8 GLU 68 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.28 1iqoA8 LEU 69 H 0.11 0.37 -0.16 -0.55 8.37 8.14 1iqoA8 LEU 69 HA 0.05 0.06 0.33 -0.75 4.35 4.03 1iqoA8 LEU 69 HB2 0.13 0.11 0.18 -0.04 1.64 2.01 1iqoA8 LEU 69 HB3 0.05 -0.03 0.06 -0.04 1.64 1.68 1iqoA8 LEU 69 HG 0.04 0.00 -0.13 -0.04 1.64 1.51 1iqoA8 LEU 69 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.74 1iqoA8 LEU 69 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.70 1iqoA8 GLU 70 H 0.03 0.41 -0.04 -0.55 8.60 8.46 1iqoA8 GLU 70 HA 0.01 0.02 0.27 -0.75 4.29 3.84 1iqoA8 GLU 70 HB2 0.01 0.01 -0.05 -0.04 2.09 2.01 1iqoA8 GLU 70 HB3 0.01 -0.01 0.04 -0.04 1.99 2.00 1iqoA8 GLU 70 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 1iqoA8 GLU 70 HG3 0.01 0.00 -0.04 -0.04 2.34 2.27 1iqoA8 GLU 71 H 0.00 0.29 -0.82 -0.55 8.60 7.53 1iqoA8 GLU 71 HA -0.01 -0.04 0.39 -0.75 4.29 3.88 1iqoA8 GLU 71 HB2 0.00 0.22 0.19 -0.04 2.09 2.47 1iqoA8 GLU 71 HB3 0.01 -0.09 -0.07 -0.04 1.99 1.80 1iqoA8 GLU 71 HG2 0.01 -0.09 -0.01 -0.04 2.34 2.20 1iqoA8 GLU 71 HG3 0.00 0.14 0.03 -0.04 2.34 2.48 1iqoA8 ALA 72 H -0.09 0.55 -0.09 -0.55 8.40 8.23 1iqoA8 ALA 72 HA -0.40 0.11 0.55 -0.75 4.34 3.84 1iqoA8 ALA 72 HB3 -0.59 -0.03 0.10 -0.04 1.41 0.85 1iqoA8 GLY 73 H -0.08 0.22 -0.80 -0.55 8.43 7.22 1iqoA8 GLY 73 HA2 0.05 0.07 0.59 -0.51 4.01 4.21 1iqoA8 GLY 73 HA3 0.01 -0.03 0.20 -0.51 4.01 3.68 1iqoA8 ALA 74 H -0.02 0.26 0.04 -0.55 8.40 8.14 1iqoA8 ALA 74 HA 0.01 0.10 0.37 -0.75 4.34 4.07 1iqoA8 ALA 74 HB3 0.02 0.00 -0.05 -0.04 1.41 1.33 1iqoA8 LYS 75 H -0.01 0.28 0.15 -0.55 8.42 8.28 1iqoA8 LYS 75 HA 0.01 0.14 0.86 -0.75 4.32 4.58 1iqoA8 LYS 75 HB2 -0.00 0.25 0.29 -0.04 1.87 2.37 1iqoA8 LYS 75 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.69 1iqoA8 LYS 75 HG2 0.01 0.02 -0.12 -0.04 1.46 1.33 1iqoA8 LYS 75 HG3 0.00 -0.03 -0.13 -0.04 1.46 1.26 1iqoA8 LYS 75 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1iqoA8 LYS 75 HD3 0.01 -0.03 0.07 -0.04 1.68 1.69 1iqoA8 LYS 75 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1iqoA8 LYS 75 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 1iqoA8 ILE 76 H 0.02 0.12 0.11 -0.55 8.25 7.94 1iqoA8 ILE 76 HA 0.02 0.11 0.43 -0.75 4.18 3.98 1iqoA8 ILE 76 HB 0.01 -0.00 0.16 -0.04 1.89 2.02 1iqoA8 ILE 76 HG12 0.01 -0.01 0.14 -0.04 1.49 1.59 1iqoA8 ILE 76 HG13 0.02 -0.00 0.13 -0.04 1.21 1.31 1iqoA8 ILE 76 HG23 0.01 0.01 0.05 -0.04 0.93 0.96 1iqoA8 ILE 76 HD13 0.01 -0.00 0.06 -0.04 0.88 0.91 1iqoA8 ASN 77 H 0.04 0.87 0.37 -0.55 8.53 9.27 1iqoA8 ASN 77 HA 0.03 -0.01 0.27 -0.75 4.76 4.30 1iqoA8 ASN 77 HB2 0.06 -0.23 0.13 -0.04 2.88 2.79 1iqoA8 ASN 77 HB3 0.03 0.24 0.01 -0.04 2.79 3.03 1iqoA8 ASN 77 HD21 0.02 0.06 -0.34 -0.04 7.03 6.72 1iqoA8 ASN 77 HD22 0.02 -0.02 -0.15 -0.04 7.74 7.55 1iqoA8 HIS 78 H 0.08 0.06 0.07 -0.55 8.41 8.07 1iqoA8 HIS 78 HA 0.00 -0.14 0.42 -0.75 4.63 4.16 1iqoA8 HIS 78 HB2 -0.02 -0.03 -0.08 -0.04 3.26 3.10 1iqoA8 HIS 78 HB3 -0.04 0.35 -0.10 -0.04 3.20 3.37 1iqoA8 HIS 78 HD2 -0.03 -0.04 -0.03 -0.04 6.97 6.83 1iqoA8 HIS 78 HE1 -0.05 -0.02 0.01 -0.04 7.75 7.65 1iqoA8 THR 79 H -0.14 0.08 0.18 -0.55 8.28 7.86 1iqoA8 THR 79 HA -0.25 0.12 0.39 -0.75 4.39 3.89 1iqoA8 THR 79 HB -0.04 0.43 -0.07 -0.04 4.32 4.60 1iqoA8 THR 79 HG23 -0.02 -0.01 -0.32 -0.04 1.22 0.83 1iqoA8 THR 80 H -0.07 0.27 0.14 -0.55 8.28 8.07 1iqoA8 THR 80 HA -0.04 0.11 0.33 -0.75 4.39 4.03 1iqoA8 THR 80 HB -0.03 0.04 -0.00 -0.04 4.32 4.29 1iqoA8 THR 80 HG23 -0.03 -0.03 -0.16 -0.04 1.22 0.96 1iqoA8 LEU 81 H -0.10 0.01 -0.61 -0.55 8.37 7.12 1iqoA8 LEU 81 HA -0.09 -0.02 0.22 -0.75 4.35 3.70 1iqoA8 LEU 81 HB2 -0.04 -0.03 -0.12 -0.04 1.64 1.41 1iqoA8 LEU 81 HB3 -0.04 0.19 -0.01 -0.04 1.64 1.74 1iqoA8 LEU 81 HG -0.04 -0.10 0.11 -0.04 1.64 1.57 1iqoA8 LEU 81 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 1iqoA8 LEU 81 HD23 -0.02 0.02 0.05 -0.04 0.89 0.90 1iqoA8 LYS 82 H -0.08 0.56 -0.39 -0.55 8.42 7.96 1iqoA8 LYS 82 HA -0.04 0.20 0.62 -0.75 4.32 4.35 1iqoA8 LYS 82 HB2 -0.03 0.11 0.06 -0.04 1.87 1.97 1iqoA8 LYS 82 HB3 -0.03 -0.09 0.16 -0.04 1.79 1.79 1iqoA8 LYS 82 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.33 1iqoA8 LYS 82 HG3 -0.01 -0.02 -0.17 -0.04 1.46 1.23 1iqoA8 LYS 82 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.67 1iqoA8 LYS 82 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1iqoA8 LYS 82 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 1iqoA8 LYS 82 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1iqoA8 ILE 83 H -0.07 0.13 0.10 -0.55 8.25 7.86 1iqoA8 ILE 83 HA -0.07 0.12 0.33 -0.75 4.18 3.80 1iqoA8 ILE 83 HB 0.02 0.11 0.04 -0.04 1.89 2.02 1iqoA8 ILE 83 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 1iqoA8 ILE 83 HG13 -0.14 -0.20 0.02 -0.04 1.21 0.85 1iqoA8 ILE 83 HG23 0.11 0.00 0.10 -0.04 0.93 1.10 1iqoA8 ILE 83 HD13 0.05 0.06 -0.28 -0.04 0.88 0.66 1iqoA8 LEU 84 H -0.13 -0.04 -0.85 -0.55 8.37 6.81 1iqoA8 LEU 84 HA -0.16 0.12 0.33 -0.75 4.35 3.88 1iqoA8 LEU 84 HB2 -0.07 0.06 -0.04 -0.04 1.64 1.55 1iqoA8 LEU 84 HB3 -0.04 0.08 -0.05 -0.04 1.64 1.59 1iqoA8 LEU 84 HG -0.02 0.04 -0.06 -0.04 1.64 1.55 1iqoA8 LEU 84 HD13 -0.11 -0.04 -0.08 -0.04 0.93 0.66 1iqoA8 LEU 84 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 1iqoA8 GLU 85 H -0.08 0.29 -0.15 -0.55 8.60 8.12 1iqoA8 GLU 85 HA -0.02 0.11 0.47 -0.75 4.29 4.10 1iqoA8 GLU 85 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.13 1iqoA8 GLU 85 HB3 -0.02 -0.01 0.17 -0.04 1.99 2.09 1iqoA8 GLU 85 HG2 -0.04 0.13 0.46 -0.04 2.34 2.85 1iqoA8 GLU 85 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.32 1iqoA8 GLY 86 H -0.12 0.12 -0.71 -0.55 8.43 7.17 1iqoA8 GLY 86 HA2 0.04 0.13 0.69 -0.51 4.01 4.36 1iqoA8 GLY 86 HA3 0.06 -0.05 0.22 -0.51 4.01 3.73 1iqoA8 HIS 87 H -0.27 0.28 -0.27 -0.55 8.41 7.60 1iqoA8 HIS 87 HA 0.03 0.06 0.43 -0.75 4.63 4.39 1iqoA8 HIS 87 HB2 0.04 -0.09 0.18 -0.04 3.26 3.35 1iqoA8 HIS 87 HB3 0.03 0.12 0.02 -0.04 3.20 3.32 1iqoA8 HIS 87 HD2 0.02 -0.03 -0.24 -0.04 6.97 6.68 1iqoA8 HIS 87 HE1 0.07 -0.06 -0.03 -0.04 7.75 7.69 1iqoA8 LEU 88 H 0.02 0.35 -0.00 -0.55 8.37 8.18 1iqoA8 LEU 88 HA 0.10 0.05 0.33 -0.75 4.35 4.08 1iqoA8 LEU 88 HB2 -0.07 0.04 -0.33 -0.04 1.64 1.24 1iqoA8 LEU 88 HB3 -0.00 -0.04 0.12 -0.04 1.64 1.67 1iqoA8 LEU 88 HG 0.08 -0.06 0.07 -0.04 1.64 1.69 1iqoA8 LEU 88 HD13 0.14 -0.03 0.09 -0.04 0.93 1.09 1iqoA8 LEU 88 HD23 0.15 -0.00 0.17 -0.04 0.89 1.17