============================================================================= 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 -11.994 18.268 -8.594 -99.200 -91.000 PHE 10 1.000 9.158 -0.069 -7.203 -99.200 -91.000 PHE 19 1.000 17.526 8.956 -5.562 -99.200 -91.000 PHE 22 1.000 11.288 4.682 0.043 -99.200 -91.000 TYR 25 0.840 10.012 -3.266 2.497 -99.200 -91.000 HIS 52 0.900 -5.266 0.190 1.530 -99.200 -91.000 PHE 55 1.000 5.241 -9.833 -5.939 -99.200 -91.000 TYR 59 0.840 -2.356 -6.642 -13.885 -99.200 -91.000 HIS 78 0.900 -9.568 -0.558 0.331 -99.200 -91.000 HIS 87 0.900 -6.753 -13.346 -8.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA9 LEU 1 HA -0.10 -0.03 0.17 -0.75 4.35 3.64 1iqoA9 LEU 1 HB2 -0.14 -0.00 0.09 -0.04 1.64 1.55 1iqoA9 LEU 1 HB3 -0.12 -0.02 0.06 -0.04 1.64 1.53 1iqoA9 LEU 1 HG -0.43 -0.00 0.05 -0.04 1.64 1.21 1iqoA9 LEU 1 HD13 -0.14 -0.00 0.04 -0.04 0.93 0.79 1iqoA9 LEU 1 HD23 -0.15 -0.00 0.02 -0.04 0.89 0.71 1iqoA9 PHE 2 H 0.03 0.11 0.05 -0.55 8.34 7.98 1iqoA9 PHE 2 HA 0.00 0.21 0.88 -0.75 4.62 4.96 1iqoA9 PHE 2 HB2 0.01 0.01 -0.01 -0.04 3.15 3.11 1iqoA9 PHE 2 HB3 0.01 -0.09 0.12 -0.04 3.06 3.05 1iqoA9 PHE 2 HD2 0.00 -0.02 -0.00 -0.04 7.28 7.23 1iqoA9 PHE 2 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 1iqoA9 PHE 2 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22 1iqoA9 ILE 3 H 0.22 0.12 0.10 -0.55 8.25 8.14 1iqoA9 ILE 3 HA 0.07 0.03 0.41 -0.75 4.18 3.93 1iqoA9 ILE 3 HB 0.07 -0.01 0.12 -0.04 1.89 2.03 1iqoA9 ILE 3 HG12 0.03 -0.00 -0.04 -0.04 1.49 1.43 1iqoA9 ILE 3 HG13 0.04 0.16 -0.28 -0.04 1.21 1.09 1iqoA9 ILE 3 HG23 0.04 -0.01 0.07 -0.04 0.93 0.99 1iqoA9 ILE 3 HD13 0.03 -0.00 0.03 -0.04 0.88 0.90 1iqoA9 ALA 4 H 0.05 0.13 0.24 -0.55 8.40 8.26 1iqoA9 ALA 4 HA 0.05 -0.01 0.36 -0.75 4.34 3.99 1iqoA9 ALA 4 HB3 0.03 -0.00 0.07 -0.04 1.41 1.46 1iqoA9 THR 5 H 0.04 0.12 0.11 -0.55 8.28 8.00 1iqoA9 THR 5 HA 0.04 0.27 0.95 -0.75 4.39 4.89 1iqoA9 THR 5 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 1iqoA9 THR 5 HG23 0.03 0.04 -0.10 -0.04 1.22 1.16 1iqoA9 LEU 6 H 0.04 0.31 0.04 -0.55 8.37 8.21 1iqoA9 LEU 6 HA 0.03 0.03 0.58 -0.75 4.35 4.23 1iqoA9 LEU 6 HB2 0.03 0.03 0.18 -0.04 1.64 1.84 1iqoA9 LEU 6 HB3 0.03 -0.02 0.03 -0.04 1.64 1.63 1iqoA9 LEU 6 HG 0.02 0.02 0.01 -0.04 1.64 1.66 1iqoA9 LEU 6 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.80 1iqoA9 LEU 6 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1iqoA9 LYS 7 H 0.03 0.15 0.15 -0.55 8.42 8.19 1iqoA9 LYS 7 HA 0.04 0.26 1.01 -0.75 4.32 4.88 1iqoA9 LYS 7 HB2 0.02 0.01 0.14 -0.04 1.87 1.99 1iqoA9 LYS 7 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 1iqoA9 LYS 7 HG2 0.03 -0.05 -0.03 -0.04 1.46 1.37 1iqoA9 LYS 7 HG3 0.04 0.12 -0.13 -0.04 1.46 1.45 1iqoA9 LYS 7 HD2 0.03 0.02 -0.16 -0.04 1.69 1.54 1iqoA9 LYS 7 HD3 0.02 0.07 -0.08 -0.04 1.68 1.66 1iqoA9 LYS 7 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1iqoA9 LYS 7 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.93 1iqoA9 GLY 8 H 0.04 0.37 0.11 -0.55 8.43 8.40 1iqoA9 GLY 8 HA2 0.02 0.11 0.62 -0.51 4.01 4.25 1iqoA9 GLY 8 HA3 0.04 -0.00 0.36 -0.51 4.01 3.89 1iqoA9 ILE 9 H 0.01 0.16 0.11 -0.55 8.25 7.99 1iqoA9 ILE 9 HA 0.05 0.14 0.94 -0.75 4.18 4.55 1iqoA9 ILE 9 HB -0.01 -0.03 0.13 -0.04 1.89 1.95 1iqoA9 ILE 9 HG12 0.00 -0.01 -0.47 -0.04 1.49 0.97 1iqoA9 ILE 9 HG13 -0.02 -0.02 -0.10 -0.04 1.21 1.04 1iqoA9 ILE 9 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 1iqoA9 ILE 9 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.73 1iqoA9 PHE 10 H 0.20 0.63 0.31 -0.55 8.34 8.93 1iqoA9 PHE 10 HA 0.03 0.02 0.55 -0.75 4.62 4.46 1iqoA9 PHE 10 HB2 0.04 0.01 0.12 -0.04 3.15 3.29 1iqoA9 PHE 10 HB3 0.05 -0.15 0.14 -0.04 3.06 3.06 1iqoA9 PHE 10 HD2 0.05 0.02 -0.22 -0.04 7.28 7.09 1iqoA9 PHE 10 HE2 0.07 -0.01 -0.21 -0.04 7.38 7.19 1iqoA9 PHE 10 HZ 0.04 -0.14 -0.04 -0.04 7.32 7.14 1iqoA9 THR 11 H -0.12 0.23 0.28 -0.55 8.28 8.11 1iqoA9 THR 11 HA 0.11 0.14 0.97 -0.75 4.39 4.85 1iqoA9 THR 11 HB 0.02 0.04 -0.11 -0.04 4.32 4.22 1iqoA9 THR 11 HG23 -0.04 -0.01 0.16 -0.04 1.22 1.29 1iqoA9 LEU 12 H 0.13 0.35 0.05 -0.55 8.37 8.36 1iqoA9 LEU 12 HA 0.10 0.03 0.41 -0.75 4.35 4.14 1iqoA9 LEU 12 HB2 0.04 0.03 -0.19 -0.04 1.64 1.48 1iqoA9 LEU 12 HB3 0.04 -0.05 0.13 -0.04 1.64 1.72 1iqoA9 LEU 12 HG 0.05 0.09 0.23 -0.04 1.64 1.96 1iqoA9 LEU 12 HD13 0.03 0.03 0.06 -0.04 0.93 1.01 1iqoA9 LEU 12 HD23 0.03 -0.03 0.07 -0.04 0.89 0.92 1iqoA9 LYS 13 H 0.09 0.19 0.13 -0.55 8.42 8.28 1iqoA9 LYS 13 HA 0.23 0.02 0.20 -0.75 4.32 4.02 1iqoA9 LYS 13 HB2 0.05 0.01 0.12 -0.04 1.87 2.02 1iqoA9 LYS 13 HB3 0.04 0.05 -0.08 -0.04 1.79 1.77 1iqoA9 LYS 13 HG2 0.03 0.02 0.00 -0.04 1.46 1.47 1iqoA9 LYS 13 HG3 0.07 -0.03 0.01 -0.04 1.46 1.47 1iqoA9 LYS 13 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 1iqoA9 LYS 13 HD3 0.11 -0.03 -0.07 -0.04 1.68 1.66 1iqoA9 LYS 13 HE2 0.03 0.04 0.02 -0.04 2.99 3.03 1iqoA9 LYS 13 HE3 0.01 -0.08 0.04 -0.04 2.99 2.92 1iqoA9 ASP 14 H 0.04 -0.05 -0.59 -0.55 8.40 7.25 1iqoA9 ASP 14 HA 0.01 0.02 0.33 -0.75 4.63 4.23 1iqoA9 ASP 14 HB2 0.01 -0.06 0.07 -0.04 2.71 2.69 1iqoA9 ASP 14 HB3 0.00 0.07 0.05 -0.04 2.70 2.79 1iqoA9 LEU 15 H -0.04 0.63 -0.10 -0.55 8.37 8.32 1iqoA9 LEU 15 HA -0.09 0.16 0.84 -0.75 4.35 4.50 1iqoA9 LEU 15 HB2 -0.09 0.33 0.31 -0.04 1.64 2.14 1iqoA9 LEU 15 HB3 -0.25 -0.23 0.22 -0.04 1.64 1.34 1iqoA9 LEU 15 HG -0.07 -0.00 0.07 -0.04 1.64 1.60 1iqoA9 LEU 15 HD13 -0.09 -0.02 -0.00 -0.04 0.93 0.78 1iqoA9 LEU 15 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1iqoA9 PRO 16 HA -0.22 0.08 0.39 -0.51 4.44 4.18 1iqoA9 PRO 16 HB2 0.03 -0.13 -0.62 -0.04 2.28 1.52 1iqoA9 PRO 16 HB3 0.01 0.11 -0.27 -0.04 2.02 1.83 1iqoA9 PRO 16 HG2 0.03 -0.23 -0.27 -0.04 2.03 1.52 1iqoA9 PRO 16 HG3 -0.05 0.35 -0.04 -0.04 2.03 2.25 1iqoA9 PRO 16 HD2 -0.05 -0.02 0.02 -0.04 3.68 3.59 1iqoA9 PRO 16 HD3 -0.05 0.62 0.20 -0.04 3.65 4.39 1iqoA9 GLU 17 H -0.54 0.29 -0.81 -0.55 8.60 6.99 1iqoA9 GLU 17 HA -0.14 0.05 0.18 -0.75 4.29 3.63 1iqoA9 GLU 17 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1iqoA9 GLU 17 HB3 -0.27 0.01 -0.06 -0.04 1.99 1.63 1iqoA9 GLU 17 HG2 0.49 -0.07 -0.18 -0.04 2.34 2.54 1iqoA9 GLU 17 HG3 0.19 0.24 -0.63 -0.04 2.34 2.11 1iqoA9 GLU 18 H -0.00 -0.00 -0.91 -0.55 8.60 7.13 1iqoA9 GLU 18 HA 0.07 0.01 0.33 -0.75 4.29 3.95 1iqoA9 GLU 18 HB2 0.10 0.29 0.41 -0.04 2.09 2.85 1iqoA9 GLU 18 HB3 0.21 -0.03 0.01 -0.04 1.99 2.14 1iqoA9 GLU 18 HG2 0.23 -0.05 0.01 -0.04 2.34 2.49 1iqoA9 GLU 18 HG3 0.19 -0.00 -0.24 -0.04 2.34 2.25 1iqoA9 PHE 19 H 0.17 0.33 0.02 -0.55 8.34 8.31 1iqoA9 PHE 19 HA 0.01 0.10 0.49 -0.75 4.62 4.46 1iqoA9 PHE 19 HB2 0.02 0.17 0.04 -0.04 3.15 3.35 1iqoA9 PHE 19 HB3 0.06 -0.08 -0.06 -0.04 3.06 2.93 1iqoA9 PHE 19 HD2 0.02 0.00 0.02 -0.04 7.28 7.28 1iqoA9 PHE 19 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 1iqoA9 PHE 19 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1iqoA9 ARG 20 H 0.06 0.11 0.15 -0.55 8.46 8.23 1iqoA9 ARG 20 HA -0.44 0.28 0.93 -0.75 4.34 4.36 1iqoA9 ARG 20 HB2 -0.44 -0.01 0.01 -0.04 1.90 1.42 1iqoA9 ARG 20 HB3 -0.44 -0.03 0.03 -0.04 1.80 1.31 1iqoA9 ARG 20 HG2 -0.39 -0.02 -0.06 -0.04 1.67 1.15 1iqoA9 ARG 20 HG3 -0.37 0.09 -0.09 -0.04 1.67 1.26 1iqoA9 ARG 20 HD2 -0.35 0.06 0.07 -0.04 3.22 2.95 1iqoA9 ARG 20 HD3 -0.47 -0.02 -0.02 -0.04 3.22 2.67 1iqoA9 PRO 21 HA 0.31 0.00 0.39 -0.51 4.44 4.63 1iqoA9 PRO 21 HB2 0.02 -0.14 0.06 -0.04 2.28 2.18 1iqoA9 PRO 21 HB3 0.12 0.15 0.07 -0.04 2.02 2.32 1iqoA9 PRO 21 HG2 -0.11 -0.00 0.12 -0.04 2.03 2.00 1iqoA9 PRO 21 HG3 -0.05 0.10 0.08 -0.04 2.03 2.11 1iqoA9 PRO 21 HD2 -0.24 0.08 0.23 -0.04 3.68 3.71 1iqoA9 PRO 21 HD3 -0.13 0.28 0.19 -0.04 3.65 3.96 1iqoA9 PHE 22 H 0.39 0.24 0.27 -0.55 8.34 8.69 1iqoA9 PHE 22 HA -0.03 0.20 0.70 -0.75 4.62 4.73 1iqoA9 PHE 22 HB2 0.12 0.04 0.10 -0.04 3.15 3.36 1iqoA9 PHE 22 HB3 -0.00 -0.00 0.00 -0.04 3.06 3.02 1iqoA9 PHE 22 HD2 -0.03 0.05 0.05 -0.04 7.28 7.31 1iqoA9 PHE 22 HE2 -0.01 -0.03 -0.00 -0.04 7.38 7.30 1iqoA9 PHE 22 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1iqoA9 VAL 23 H -0.03 0.10 -0.03 -0.55 8.24 7.73 1iqoA9 VAL 23 HA 0.10 0.21 0.71 -0.75 4.13 4.39 1iqoA9 VAL 23 HB -1.31 0.04 -0.07 -0.04 2.12 0.74 1iqoA9 VAL 23 HG13 -0.30 0.01 -0.01 -0.04 0.97 0.63 1iqoA9 VAL 23 HG23 -0.14 0.00 -0.15 -0.04 0.95 0.62 1iqoA9 ASP 24 H 0.01 0.18 -0.59 -0.55 8.40 7.45 1iqoA9 ASP 24 HA -0.11 0.16 0.51 -0.75 4.63 4.44 1iqoA9 ASP 24 HB2 0.00 -0.01 -0.04 -0.04 2.71 2.63 1iqoA9 ASP 24 HB3 -0.01 0.15 -0.08 -0.04 2.70 2.72 1iqoA9 TYR 25 H 0.30 0.17 -0.34 -0.55 8.29 7.86 1iqoA9 TYR 25 HA -0.07 0.14 0.33 -0.75 4.56 4.21 1iqoA9 TYR 25 HB2 -0.04 0.05 -0.01 -0.04 3.06 3.01 1iqoA9 TYR 25 HB3 -0.05 0.05 0.02 -0.04 2.98 2.96 1iqoA9 TYR 25 HD2 -0.04 -0.06 -0.07 -0.04 7.15 6.94 1iqoA9 TYR 25 HE2 -0.02 0.01 -0.00 -0.04 6.85 6.79 1iqoA9 LYS 26 H -0.56 0.12 -0.37 -0.55 8.42 7.05 1iqoA9 LYS 26 HA -0.63 0.11 0.42 -0.75 4.32 3.48 1iqoA9 LYS 26 HB2 -0.43 0.03 -0.01 -0.04 1.87 1.42 1iqoA9 LYS 26 HB3 -0.85 0.01 0.02 -0.04 1.79 0.93 1iqoA9 LYS 26 HG2 -0.30 -0.09 -0.00 -0.04 1.46 1.03 1iqoA9 LYS 26 HG3 -0.38 0.08 -0.11 -0.04 1.46 1.00 1iqoA9 LYS 26 HD2 -0.36 0.03 -0.09 -0.04 1.69 1.22 1iqoA9 LYS 26 HD3 -0.41 -0.01 -0.14 -0.04 1.68 1.08 1iqoA9 LYS 26 HE2 -0.15 -0.02 -0.05 -0.04 2.99 2.72 1iqoA9 LYS 26 HE3 -0.11 -0.01 -0.10 -0.04 2.99 2.73 1iqoA9 ALA 27 H -0.26 0.10 -0.59 -0.55 8.40 7.10 1iqoA9 ALA 27 HA -0.28 0.09 0.44 -0.75 4.34 3.84 1iqoA9 ALA 27 HB3 -0.16 0.04 0.05 -0.04 1.41 1.29 1iqoA9 GLY 28 H -0.14 0.22 -0.51 -0.55 8.43 7.46 1iqoA9 GLY 28 HA2 -0.07 0.04 0.77 -0.51 4.01 4.24 1iqoA9 GLY 28 HA3 -0.05 0.04 0.23 -0.51 4.01 3.71 1iqoA9 LEU 29 H -0.15 0.23 -0.36 -0.55 8.37 7.54 1iqoA9 LEU 29 HA -0.05 0.06 0.45 -0.75 4.35 4.05 1iqoA9 LEU 29 HB2 -0.24 0.05 0.20 -0.04 1.64 1.61 1iqoA9 LEU 29 HB3 -0.12 -0.01 -0.04 -0.04 1.64 1.43 1iqoA9 LEU 29 HG -0.12 -0.04 -0.01 -0.04 1.64 1.43 1iqoA9 LEU 29 HD13 -0.01 -0.01 0.09 -0.04 0.93 0.95 1iqoA9 LEU 29 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.71 1iqoA9 GLU 30 H -0.07 0.01 -0.66 -0.55 8.60 7.34 1iqoA9 GLU 30 HA -0.03 0.22 0.73 -0.75 4.29 4.46 1iqoA9 GLU 30 HB2 -0.05 -0.00 -0.03 -0.04 2.09 1.96 1iqoA9 GLU 30 HB3 -0.03 0.02 0.12 -0.04 1.99 2.06 1iqoA9 GLU 30 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 1iqoA9 GLU 30 HG3 -0.04 0.23 -0.23 -0.04 2.34 2.26 1iqoA9 LYS 31 H -0.03 0.37 -0.17 -0.55 8.42 8.04 1iqoA9 LYS 31 HA -0.02 0.02 0.34 -0.75 4.32 3.90 1iqoA9 LYS 31 HB2 -0.01 -0.03 0.19 -0.04 1.87 1.97 1iqoA9 LYS 31 HB3 -0.01 -0.00 -0.02 -0.04 1.79 1.71 1iqoA9 LYS 31 HG2 -0.02 -0.03 -0.56 -0.04 1.46 0.82 1iqoA9 LYS 31 HG3 -0.02 0.09 0.11 -0.04 1.46 1.61 1iqoA9 LYS 31 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1iqoA9 LYS 31 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 1iqoA9 LYS 31 HE2 -0.01 -0.03 0.08 -0.04 2.99 2.99 1iqoA9 LYS 31 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1iqoA9 LYS 32 H -0.04 -0.04 -0.33 -0.55 8.42 7.45 1iqoA9 LYS 32 HA -0.02 0.15 0.64 -0.75 4.32 4.34 1iqoA9 LYS 32 HB2 -0.06 -0.21 -0.02 -0.04 1.87 1.54 1iqoA9 LYS 32 HB3 -0.05 0.21 0.23 -0.04 1.79 2.14 1iqoA9 LYS 32 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.43 1iqoA9 LYS 32 HG3 -0.03 0.06 -0.06 -0.04 1.46 1.39 1iqoA9 LYS 32 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 1iqoA9 LYS 32 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 1iqoA9 LYS 32 HE2 -0.05 0.12 0.08 -0.04 2.99 3.11 1iqoA9 LYS 32 HE3 0.00 -0.06 0.02 -0.04 2.99 2.91 1iqoA9 LYS 33 H -0.02 -0.07 -0.53 -0.55 8.42 7.25 1iqoA9 LYS 33 HA -0.02 -0.02 0.24 -0.75 4.32 3.77 1iqoA9 LYS 33 HB2 -0.01 -0.10 0.13 -0.04 1.87 1.85 1iqoA9 LYS 33 HB3 -0.01 0.02 -0.09 -0.04 1.79 1.67 1iqoA9 LYS 33 HG2 -0.01 0.02 -0.60 -0.04 1.46 0.83 1iqoA9 LYS 33 HG3 -0.01 0.04 -0.27 -0.04 1.46 1.18 1iqoA9 LYS 33 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 1iqoA9 LYS 33 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.51 1iqoA9 LYS 33 HE2 0.00 -0.07 -0.05 -0.04 2.99 2.83 1iqoA9 LYS 33 HE3 0.00 0.11 -0.20 -0.04 2.99 2.86 1iqoA9 LEU 34 H -0.01 0.14 0.14 -0.55 8.37 8.10 1iqoA9 LEU 34 HA -0.02 0.19 0.93 -0.75 4.35 4.70 1iqoA9 LEU 34 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.66 1iqoA9 LEU 34 HB3 -0.00 0.01 0.05 -0.04 1.64 1.66 1iqoA9 LEU 34 HG -0.01 -0.00 -0.08 -0.04 1.64 1.51 1iqoA9 LEU 34 HD13 -0.03 0.01 -0.37 -0.04 0.93 0.50 1iqoA9 LEU 34 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.72 1iqoA9 SER 35 H 0.01 0.14 0.12 -0.55 8.46 8.18 1iqoA9 SER 35 HA 0.02 0.24 0.80 -0.75 4.49 4.79 1iqoA9 SER 35 HB2 0.04 -0.29 0.16 -0.04 3.95 3.82 1iqoA9 SER 35 HB3 0.03 0.11 0.08 -0.04 3.93 4.11 1iqoA9 ASP 36 H 0.03 0.15 0.20 -0.55 8.40 8.23 1iqoA9 ASP 36 HA 0.04 0.18 0.90 -0.75 4.63 5.00 1iqoA9 ASP 36 HB2 0.03 0.03 0.08 -0.04 2.71 2.80 1iqoA9 ASP 36 HB3 0.03 0.04 0.12 -0.04 2.70 2.85 1iqoA9 ASP 37 H 0.04 -0.00 0.08 -0.55 8.40 7.97 1iqoA9 ASP 37 HA 0.05 0.23 0.72 -0.75 4.63 4.87 1iqoA9 ASP 37 HB2 0.04 0.19 0.25 -0.04 2.71 3.14 1iqoA9 ASP 37 HB3 0.03 -0.03 0.09 -0.04 2.70 2.75 1iqoA9 ASP 38 H 0.08 0.03 -0.72 -0.55 8.40 7.24 1iqoA9 ASP 38 HA 0.20 0.12 0.45 -0.75 4.63 4.64 1iqoA9 ASP 38 HB2 0.06 -0.07 -0.01 -0.04 2.71 2.64 1iqoA9 ASP 38 HB3 0.09 -0.08 0.05 -0.04 2.70 2.72 1iqoA9 GLU 39 H 0.21 0.43 0.40 -0.55 8.60 9.09 1iqoA9 GLU 39 HA 0.15 0.26 0.99 -0.75 4.29 4.94 1iqoA9 GLU 39 HB2 0.03 0.27 0.09 -0.04 2.09 2.44 1iqoA9 GLU 39 HB3 0.02 -0.12 -0.05 -0.04 1.99 1.80 1iqoA9 GLU 39 HG2 0.07 -0.12 -0.32 -0.04 2.34 1.94 1iqoA9 GLU 39 HG3 0.03 0.06 -0.10 -0.04 2.34 2.29 1iqoA9 ILE 40 H 0.19 0.61 0.27 -0.55 8.25 8.76 1iqoA9 ILE 40 HA 0.16 -0.01 0.90 -0.75 4.18 4.48 1iqoA9 ILE 40 HB -0.01 -0.09 -0.00 -0.04 1.89 1.75 1iqoA9 ILE 40 HG12 -0.15 -0.01 -0.08 -0.04 1.49 1.21 1iqoA9 ILE 40 HG13 0.25 0.12 -0.01 -0.04 1.21 1.52 1iqoA9 ILE 40 HG23 0.03 0.02 -0.11 -0.04 0.93 0.82 1iqoA9 ILE 40 HD13 -0.11 -0.00 -0.46 -0.04 0.88 0.28 1iqoA9 ALA 41 H 0.08 0.29 0.03 -0.55 8.40 8.25 1iqoA9 ALA 41 HA 0.06 0.18 0.99 -0.75 4.34 4.81 1iqoA9 ALA 41 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.35 1iqoA9 ILE 42 H 0.09 0.32 0.04 -0.55 8.25 8.15 1iqoA9 ILE 42 HA 0.08 0.16 0.97 -0.75 4.18 4.64 1iqoA9 ILE 42 HB 0.09 -0.08 0.12 -0.04 1.89 1.98 1iqoA9 ILE 42 HG12 0.12 0.04 -0.15 -0.04 1.49 1.45 1iqoA9 ILE 42 HG13 0.17 -0.07 -0.22 -0.04 1.21 1.05 1iqoA9 ILE 42 HG23 0.06 0.03 -0.08 -0.04 0.93 0.90 1iqoA9 ILE 42 HD13 0.25 -0.00 -0.08 -0.04 0.88 1.00 1iqoA9 ILE 43 H 0.09 0.41 0.20 -0.55 8.25 8.40 1iqoA9 ILE 43 HA 0.07 0.32 1.10 -0.75 4.18 4.92 1iqoA9 ILE 43 HB 0.11 -0.04 0.11 -0.04 1.89 2.03 1iqoA9 ILE 43 HG12 0.06 -0.08 -0.32 -0.04 1.49 1.11 1iqoA9 ILE 43 HG13 0.04 0.03 -0.13 -0.04 1.21 1.10 1iqoA9 ILE 43 HG23 0.07 0.02 -0.09 -0.04 0.93 0.89 1iqoA9 ILE 43 HD13 0.04 0.03 -0.26 -0.04 0.88 0.65 1iqoA9 SER 44 H 0.07 0.49 0.26 -0.55 8.46 8.73 1iqoA9 SER 44 HA 0.10 0.19 1.11 -0.75 4.49 5.14 1iqoA9 SER 44 HB2 0.02 -0.16 0.15 -0.04 3.95 3.92 1iqoA9 SER 44 HB3 0.03 0.01 0.01 -0.04 3.93 3.94 1iqoA9 ILE 45 H 0.07 0.47 0.29 -0.55 8.25 8.53 1iqoA9 ILE 45 HA 0.05 0.35 0.93 -0.75 4.18 4.75 1iqoA9 ILE 45 HB 0.06 -0.07 0.16 -0.04 1.89 2.00 1iqoA9 ILE 45 HG12 0.07 0.05 -0.13 -0.04 1.49 1.44 1iqoA9 ILE 45 HG13 0.12 -0.17 -0.59 -0.04 1.21 0.53 1iqoA9 ILE 45 HG23 0.03 0.05 0.17 -0.04 0.93 1.14 1iqoA9 ILE 45 HD13 0.10 -0.00 0.02 -0.04 0.88 0.95 1iqoA9 LYS 46 H 0.02 0.07 -0.02 -0.55 8.42 7.93 1iqoA9 LYS 46 HA 0.01 0.16 0.47 -0.75 4.32 4.21 1iqoA9 LYS 46 HB2 0.00 0.02 -0.25 -0.04 1.87 1.61 1iqoA9 LYS 46 HB3 -0.01 -0.37 0.08 -0.04 1.79 1.45 1iqoA9 LYS 46 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.47 1iqoA9 LYS 46 HG3 0.01 0.17 0.30 -0.04 1.46 1.90 1iqoA9 LYS 46 HD2 0.00 0.19 0.10 -0.04 1.69 1.94 1iqoA9 LYS 46 HD3 -0.01 -0.21 0.04 -0.04 1.68 1.46 1iqoA9 LYS 46 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1iqoA9 LYS 46 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.92 1iqoA9 GLY 47 H -0.01 0.15 0.13 -0.55 8.43 8.16 1iqoA9 GLY 47 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 1iqoA9 GLY 47 HA3 -0.01 0.24 0.72 -0.51 4.01 4.44 1iqoA9 THR 48 H -0.03 -0.24 -0.05 -0.55 8.28 7.42 1iqoA9 THR 48 HA -0.03 0.16 0.47 -0.75 4.39 4.24 1iqoA9 THR 48 HB -0.02 0.21 -0.09 -0.04 4.32 4.38 1iqoA9 THR 48 HG23 -0.01 -0.05 -0.17 -0.04 1.22 0.94 1iqoA9 GLN 49 H -0.03 -0.09 0.11 -0.55 8.47 7.92 1iqoA9 GLN 49 HA -0.03 0.30 0.96 -0.75 4.36 4.83 1iqoA9 GLN 49 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.12 1iqoA9 GLN 49 HB3 -0.02 0.06 -0.04 -0.04 2.02 1.98 1iqoA9 GLN 49 HG2 -0.02 0.07 -0.01 -0.04 2.40 2.40 1iqoA9 GLN 49 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.33 1iqoA9 GLN 49 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1iqoA9 GLN 49 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 1iqoA9 SER 50 H -0.03 -0.15 0.08 -0.55 8.46 7.81 1iqoA9 SER 50 HA -0.07 0.32 0.84 -0.75 4.49 4.82 1iqoA9 SER 50 HB2 0.00 0.05 0.02 -0.04 3.95 3.99 1iqoA9 SER 50 HB3 0.03 -0.28 0.06 -0.04 3.93 3.70 1iqoA9 ASN 51 H -0.31 0.44 -0.08 -0.55 8.53 8.03 1iqoA9 ASN 51 HA -0.08 0.10 1.01 -0.75 4.76 5.03 1iqoA9 ASN 51 HB2 -0.12 0.08 -0.02 -0.04 2.88 2.77 1iqoA9 ASN 51 HB3 -0.07 0.06 -0.09 -0.04 2.79 2.65 1iqoA9 ASN 51 HD21 -0.05 0.09 -0.10 -0.04 7.03 6.93 1iqoA9 ASN 51 HD22 -0.04 -0.06 -0.20 -0.04 7.74 7.40 1iqoA9 HIS 52 H 0.05 0.38 0.22 -0.55 8.41 8.52 1iqoA9 HIS 52 HA 0.05 0.15 0.90 -0.75 4.63 4.97 1iqoA9 HIS 52 HB2 0.08 0.12 0.09 -0.04 3.26 3.52 1iqoA9 HIS 52 HB3 0.07 -0.04 0.07 -0.04 3.20 3.26 1iqoA9 HIS 52 HD2 0.12 0.07 -0.14 -0.04 6.97 6.98 1iqoA9 HIS 52 HE1 0.14 0.02 -0.00 -0.04 7.75 7.86 1iqoA9 VAL 53 H 0.13 0.23 0.13 -0.55 8.24 8.18 1iqoA9 VAL 53 HA 0.09 0.16 0.91 -0.75 4.13 4.53 1iqoA9 VAL 53 HB 0.06 0.01 -0.19 -0.04 2.12 1.96 1iqoA9 VAL 53 HG13 0.05 -0.01 -0.01 -0.04 0.97 0.96 1iqoA9 VAL 53 HG23 0.05 0.02 -0.13 -0.04 0.95 0.85 1iqoA9 LEU 54 H 0.08 0.60 0.30 -0.55 8.37 8.79 1iqoA9 LEU 54 HA 0.08 0.18 0.88 -0.75 4.35 4.74 1iqoA9 LEU 54 HB2 0.05 0.07 0.10 -0.04 1.64 1.83 1iqoA9 LEU 54 HB3 0.06 -0.01 0.00 -0.04 1.64 1.65 1iqoA9 LEU 54 HG 0.04 0.02 -0.08 -0.04 1.64 1.58 1iqoA9 LEU 54 HD13 0.03 0.03 -0.02 -0.04 0.93 0.92 1iqoA9 LEU 54 HD23 0.04 -0.02 0.11 -0.04 0.89 0.99 1iqoA9 PHE 55 H 0.13 0.17 0.16 -0.55 8.34 8.25 1iqoA9 PHE 55 HA -0.02 0.18 1.06 -0.75 4.62 5.08 1iqoA9 PHE 55 HB2 -0.04 0.03 -0.08 -0.04 3.15 3.02 1iqoA9 PHE 55 HB3 -0.03 -0.05 0.14 -0.04 3.06 3.07 1iqoA9 PHE 55 HD2 -0.04 0.07 0.06 -0.04 7.28 7.33 1iqoA9 PHE 55 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.26 1iqoA9 PHE 55 HZ -0.03 -0.03 -0.06 -0.04 7.32 7.17 1iqoA9 LEU 56 H 0.15 0.52 0.21 -0.55 8.37 8.70 1iqoA9 LEU 56 HA -0.17 0.06 0.86 -0.75 4.35 4.34 1iqoA9 LEU 56 HB2 -0.04 -0.02 -0.20 -0.04 1.64 1.33 1iqoA9 LEU 56 HB3 -0.06 0.06 -0.23 -0.04 1.64 1.37 1iqoA9 LEU 56 HG 0.10 -0.03 -0.09 -0.04 1.64 1.58 1iqoA9 LEU 56 HD13 -0.01 -0.02 -0.38 -0.04 0.93 0.48 1iqoA9 LEU 56 HD23 -0.63 0.02 -0.16 -0.04 0.89 0.08 1iqoA9 SER 57 H -0.30 0.05 0.13 -0.55 8.46 7.79 1iqoA9 SER 57 HA -0.25 0.24 0.87 -0.75 4.49 4.59 1iqoA9 SER 57 HB2 -0.51 0.03 0.05 -0.04 3.95 3.49 1iqoA9 SER 57 HB3 -0.18 -0.09 0.12 -0.04 3.93 3.73 1iqoA9 SER 58 H -0.07 -0.04 0.11 -0.55 8.46 7.91 1iqoA9 SER 58 HA 0.00 0.28 0.85 -0.75 4.49 4.88 1iqoA9 SER 58 HB2 -0.02 0.07 0.04 -0.04 3.95 3.99 1iqoA9 SER 58 HB3 -0.02 -0.13 0.21 -0.04 3.93 3.95 1iqoA9 TYR 59 H 0.03 0.03 0.13 -0.55 8.29 7.92 1iqoA9 TYR 59 HA -0.01 -0.06 0.35 -0.75 4.56 4.08 1iqoA9 TYR 59 HB2 -0.04 -0.11 -0.35 -0.04 3.06 2.52 1iqoA9 TYR 59 HB3 -0.01 0.21 0.21 -0.04 2.98 3.35 1iqoA9 TYR 59 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.05 1iqoA9 TYR 59 HE2 0.01 0.02 -0.12 -0.04 6.85 6.72 1iqoA9 ASN 60 H -0.06 -0.07 0.08 -0.55 8.53 7.94 1iqoA9 ASN 60 HA 0.03 0.31 0.86 -0.75 4.76 5.20 1iqoA9 ASN 60 HB2 -0.00 0.03 0.05 -0.04 2.88 2.92 1iqoA9 ASN 60 HB3 0.01 0.03 -0.09 -0.04 2.79 2.70 1iqoA9 ASN 60 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.90 1iqoA9 ASN 60 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 1iqoA9 SER 61 H -0.15 -0.15 0.06 -0.55 8.46 7.68 1iqoA9 SER 61 HA -0.07 0.08 0.33 -0.75 4.49 4.07 1iqoA9 SER 61 HB2 -0.22 0.05 -0.01 -0.04 3.95 3.73 1iqoA9 SER 61 HB3 -0.10 -0.10 0.14 -0.04 3.93 3.82 1iqoA9 VAL 62 H -0.07 0.01 0.10 -0.55 8.24 7.74 1iqoA9 VAL 62 HA -0.02 0.40 0.85 -0.75 4.13 4.61 1iqoA9 VAL 62 HB -0.01 -0.01 0.23 -0.04 2.12 2.28 1iqoA9 VAL 62 HG13 -0.01 0.08 -0.06 -0.04 0.97 0.93 1iqoA9 VAL 62 HG23 -0.02 -0.02 0.08 -0.04 0.95 0.94 1iqoA9 ASP 63 H -0.01 0.26 0.16 -0.55 8.40 8.27 1iqoA9 ASP 63 HA 0.01 0.08 0.40 -0.75 4.63 4.37 1iqoA9 ASP 63 HB2 -0.01 0.04 0.06 -0.04 2.71 2.76 1iqoA9 ASP 63 HB3 0.00 0.03 0.11 -0.04 2.70 2.80 1iqoA9 GLU 64 H -0.03 0.02 -0.57 -0.55 8.60 7.47 1iqoA9 GLU 64 HA -0.04 0.09 0.34 -0.75 4.29 3.93 1iqoA9 GLU 64 HB2 -0.06 0.09 0.04 -0.04 2.09 2.12 1iqoA9 GLU 64 HB3 -0.04 0.03 0.08 -0.04 1.99 2.01 1iqoA9 GLU 64 HG2 -0.07 -0.11 -0.06 -0.04 2.34 2.06 1iqoA9 GLU 64 HG3 -0.08 0.09 -0.10 -0.04 2.34 2.21 1iqoA9 ILE 65 H -0.08 0.64 -0.36 -0.55 8.25 7.90 1iqoA9 ILE 65 HA -0.07 0.20 0.85 -0.75 4.18 4.41 1iqoA9 ILE 65 HB -0.34 0.02 0.06 -0.04 1.89 1.60 1iqoA9 ILE 65 HG12 -0.27 0.05 -0.19 -0.04 1.49 1.04 1iqoA9 ILE 65 HG13 -0.35 0.06 -0.36 -0.04 1.21 0.51 1iqoA9 ILE 65 HG23 -0.18 -0.03 -0.10 -0.04 0.93 0.58 1iqoA9 ILE 65 HD13 -1.45 0.00 -0.19 -0.04 0.88 -0.80 1iqoA9 ARG 66 H -0.00 0.22 -0.15 -0.55 8.46 7.97 1iqoA9 ARG 66 HA 0.17 0.16 0.54 -0.75 4.34 4.45 1iqoA9 ARG 66 HB2 0.04 -0.05 0.23 -0.04 1.90 2.07 1iqoA9 ARG 66 HB3 0.06 0.05 -0.02 -0.04 1.80 1.84 1iqoA9 ARG 66 HG2 0.12 0.06 -0.05 -0.04 1.67 1.76 1iqoA9 ARG 66 HG3 0.16 0.03 -0.18 -0.04 1.67 1.63 1iqoA9 ARG 66 HD2 0.07 0.08 -0.10 -0.04 3.22 3.24 1iqoA9 ARG 66 HD3 0.04 -0.13 -0.36 -0.04 3.22 2.73 1iqoA9 LYS 67 H 0.02 0.42 0.12 -0.55 8.42 8.42 1iqoA9 LYS 67 HA 0.02 0.07 0.37 -0.75 4.32 4.03 1iqoA9 LYS 67 HB2 0.00 0.04 -0.03 -0.04 1.87 1.84 1iqoA9 LYS 67 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 1iqoA9 LYS 67 HG2 -0.00 0.21 0.09 -0.04 1.46 1.72 1iqoA9 LYS 67 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.32 1iqoA9 LYS 67 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1iqoA9 LYS 67 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.55 1iqoA9 LYS 67 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 1iqoA9 LYS 67 HE3 -0.01 -0.00 -0.11 -0.04 2.99 2.83 1iqoA9 GLU 68 H 0.00 0.14 -0.44 -0.55 8.60 7.75 1iqoA9 GLU 68 HA -0.01 0.07 0.34 -0.75 4.29 3.93 1iqoA9 GLU 68 HB2 -0.02 0.03 0.02 -0.04 2.09 2.07 1iqoA9 GLU 68 HB3 -0.03 0.07 0.07 -0.04 1.99 2.07 1iqoA9 GLU 68 HG2 0.00 -0.15 -0.09 -0.04 2.34 2.06 1iqoA9 GLU 68 HG3 0.04 0.09 -0.19 -0.04 2.34 2.23 1iqoA9 LEU 69 H 0.06 0.24 -0.42 -0.55 8.37 7.70 1iqoA9 LEU 69 HA 0.04 0.08 0.46 -0.75 4.35 4.18 1iqoA9 LEU 69 HB2 0.17 0.05 0.10 -0.04 1.64 1.92 1iqoA9 LEU 69 HB3 0.14 0.07 0.17 -0.04 1.64 1.97 1iqoA9 LEU 69 HG 0.05 0.01 -0.26 -0.04 1.64 1.40 1iqoA9 LEU 69 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1iqoA9 LEU 69 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 1iqoA9 GLU 70 H 0.05 0.76 0.01 -0.55 8.60 8.87 1iqoA9 GLU 70 HA 0.03 0.04 0.32 -0.75 4.29 3.93 1iqoA9 GLU 70 HB2 0.04 0.19 0.09 -0.04 2.09 2.36 1iqoA9 GLU 70 HB3 0.02 0.00 -0.03 -0.04 1.99 1.94 1iqoA9 GLU 70 HG2 0.02 -0.00 -0.05 -0.04 2.34 2.27 1iqoA9 GLU 70 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 1iqoA9 GLU 71 H 0.01 0.56 -0.25 -0.55 8.60 8.37 1iqoA9 GLU 71 HA 0.01 0.07 0.35 -0.75 4.29 3.97 1iqoA9 GLU 71 HB2 0.00 -0.06 -0.02 -0.04 2.09 1.98 1iqoA9 GLU 71 HB3 0.00 0.01 0.07 -0.04 1.99 2.04 1iqoA9 GLU 71 HG2 -0.00 0.15 0.14 -0.04 2.34 2.59 1iqoA9 GLU 71 HG3 -0.02 -0.03 -0.25 -0.04 2.34 2.00 1iqoA9 ALA 72 H -0.02 0.31 -0.47 -0.55 8.40 7.68 1iqoA9 ALA 72 HA -0.11 -0.07 0.31 -0.75 4.34 3.72 1iqoA9 ALA 72 HB3 -0.05 -0.02 0.14 -0.04 1.41 1.43 1iqoA9 GLY 73 H -0.03 0.30 -0.73 -0.55 8.43 7.43 1iqoA9 GLY 73 HA2 -0.15 0.09 0.67 -0.51 4.01 4.11 1iqoA9 GLY 73 HA3 0.01 0.01 0.20 -0.51 4.01 3.72 1iqoA9 ALA 74 H 0.03 0.22 -0.11 -0.55 8.40 8.00 1iqoA9 ALA 74 HA 0.12 0.19 0.85 -0.75 4.34 4.74 1iqoA9 ALA 74 HB3 0.04 -0.02 0.09 -0.04 1.41 1.48 1iqoA9 LYS 75 H 0.14 0.14 -0.40 -0.55 8.42 7.74 1iqoA9 LYS 75 HA 0.05 0.10 0.78 -0.75 4.32 4.50 1iqoA9 LYS 75 HB2 0.03 -0.18 0.12 -0.04 1.87 1.80 1iqoA9 LYS 75 HB3 0.00 0.02 -0.10 -0.04 1.79 1.67 1iqoA9 LYS 75 HG2 -0.12 0.04 0.01 -0.04 1.46 1.35 1iqoA9 LYS 75 HG3 0.03 -0.04 -0.20 -0.04 1.46 1.22 1iqoA9 LYS 75 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.55 1iqoA9 LYS 75 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.51 1iqoA9 LYS 75 HE2 -0.34 0.36 0.06 -0.04 2.99 3.03 1iqoA9 LYS 75 HE3 -0.12 -0.19 -0.11 -0.04 2.99 2.53 1iqoA9 ILE 76 H 0.05 0.10 0.15 -0.55 8.25 8.00 1iqoA9 ILE 76 HA 0.05 0.22 0.75 -0.75 4.18 4.44 1iqoA9 ILE 76 HB 0.02 -0.01 0.05 -0.04 1.89 1.91 1iqoA9 ILE 76 HG12 0.02 0.00 0.12 -0.04 1.49 1.59 1iqoA9 ILE 76 HG13 0.03 -0.04 0.03 -0.04 1.21 1.18 1iqoA9 ILE 76 HG23 0.02 0.02 -0.05 -0.04 0.93 0.88 1iqoA9 ILE 76 HD13 0.01 0.01 -0.00 -0.04 0.88 0.86 1iqoA9 ASN 77 H 0.03 0.20 0.09 -0.55 8.53 8.30 1iqoA9 ASN 77 HA 0.04 0.05 0.41 -0.75 4.76 4.50 1iqoA9 ASN 77 HB2 0.03 0.01 -0.40 -0.04 2.88 2.48 1iqoA9 ASN 77 HB3 0.04 -0.13 0.26 -0.04 2.79 2.92 1iqoA9 ASN 77 HD21 0.04 -0.12 -0.05 -0.04 7.03 6.86 1iqoA9 ASN 77 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 1iqoA9 HIS 78 H 0.12 0.62 -0.43 -0.55 8.41 8.17 1iqoA9 HIS 78 HA -0.04 0.07 0.19 -0.75 4.63 4.08 1iqoA9 HIS 78 HB2 -0.01 0.08 -0.48 -0.04 3.26 2.81 1iqoA9 HIS 78 HB3 -0.04 0.00 0.18 -0.04 3.20 3.30 1iqoA9 HIS 78 HD2 -0.05 0.00 -0.38 -0.04 6.97 6.50 1iqoA9 HIS 78 HE1 -0.71 -0.04 0.05 -0.04 7.75 7.01 1iqoA9 THR 79 H 0.05 -0.04 -0.48 -0.55 8.28 7.27 1iqoA9 THR 79 HA 0.03 0.02 0.23 -0.75 4.39 3.92 1iqoA9 THR 79 HB 0.01 -0.03 0.00 -0.04 4.32 4.26 1iqoA9 THR 79 HG23 0.01 -0.04 0.06 -0.04 1.22 1.21 1iqoA9 THR 80 H 0.02 -0.07 0.05 -0.55 8.28 7.74 1iqoA9 THR 80 HA 0.04 0.16 0.52 -0.75 4.39 4.37 1iqoA9 THR 80 HB 0.04 0.30 -0.06 -0.04 4.32 4.56 1iqoA9 THR 80 HG23 0.03 -0.02 0.03 -0.04 1.22 1.21 1iqoA9 LEU 81 H 0.03 0.27 0.07 -0.55 8.37 8.20 1iqoA9 LEU 81 HA 0.02 0.07 0.40 -0.75 4.35 4.09 1iqoA9 LEU 81 HB2 0.02 0.18 0.40 -0.04 1.64 2.19 1iqoA9 LEU 81 HB3 0.02 0.01 0.09 -0.04 1.64 1.72 1iqoA9 LEU 81 HG 0.03 -0.17 -0.57 -0.04 1.64 0.89 1iqoA9 LEU 81 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 1iqoA9 LEU 81 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1iqoA9 LYS 82 H 0.02 0.43 -0.65 -0.55 8.42 7.66 1iqoA9 LYS 82 HA 0.01 0.14 0.37 -0.75 4.32 4.09 1iqoA9 LYS 82 HB2 0.01 0.03 0.10 -0.04 1.87 1.98 1iqoA9 LYS 82 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 1iqoA9 LYS 82 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 1iqoA9 LYS 82 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1iqoA9 LYS 82 HD2 0.01 0.01 -0.10 -0.04 1.69 1.58 1iqoA9 LYS 82 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 1iqoA9 LYS 82 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1iqoA9 LYS 82 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1iqoA9 ILE 83 H 0.01 0.06 -0.14 -0.55 8.25 7.63 1iqoA9 ILE 83 HA 0.02 0.11 0.26 -0.75 4.18 3.82 1iqoA9 ILE 83 HB 0.00 0.15 -0.07 -0.04 1.89 1.92 1iqoA9 ILE 83 HG12 -0.02 0.16 -0.14 -0.04 1.49 1.46 1iqoA9 ILE 83 HG13 0.01 -0.35 -0.13 -0.04 1.21 0.70 1iqoA9 ILE 83 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.83 1iqoA9 ILE 83 HD13 -0.01 0.05 -0.22 -0.04 0.88 0.66 1iqoA9 LEU 84 H 0.02 -0.02 -0.82 -0.55 8.37 7.00 1iqoA9 LEU 84 HA 0.01 0.07 0.34 -0.75 4.35 4.02 1iqoA9 LEU 84 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 1iqoA9 LEU 84 HB3 0.02 0.20 0.16 -0.04 1.64 1.98 1iqoA9 LEU 84 HG 0.01 -0.02 -0.06 -0.04 1.64 1.53 1iqoA9 LEU 84 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1iqoA9 LEU 84 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 1iqoA9 GLU 85 H 0.02 0.56 0.06 -0.55 8.60 8.70 1iqoA9 GLU 85 HA 0.01 0.05 0.48 -0.75 4.29 4.08 1iqoA9 GLU 85 HB2 0.01 -0.02 0.09 -0.04 2.09 2.12 1iqoA9 GLU 85 HB3 0.01 -0.04 0.10 -0.04 1.99 2.02 1iqoA9 GLU 85 HG2 0.02 0.09 0.27 -0.04 2.34 2.68 1iqoA9 GLU 85 HG3 0.02 0.08 0.00 -0.04 2.34 2.40 1iqoA9 GLY 86 H 0.03 0.29 -0.46 -0.55 8.43 7.75 1iqoA9 GLY 86 HA2 0.04 0.11 0.70 -0.51 4.01 4.35 1iqoA9 GLY 86 HA3 0.04 -0.05 0.21 -0.51 4.01 3.70 1iqoA9 HIS 87 H 0.07 0.33 -0.29 -0.55 8.41 7.98 1iqoA9 HIS 87 HA -0.01 -0.01 0.35 -0.75 4.63 4.21 1iqoA9 HIS 87 HB2 -0.01 0.10 -0.32 -0.04 3.26 2.99 1iqoA9 HIS 87 HB3 -0.01 -0.06 0.14 -0.04 3.20 3.23 1iqoA9 HIS 87 HD2 -0.01 -0.03 0.00 -0.04 6.97 6.88 1iqoA9 HIS 87 HE1 -0.03 -0.07 0.03 -0.04 7.75 7.63 1iqoA9 LEU 88 H -0.06 0.20 0.09 -0.55 8.37 8.05 1iqoA9 LEU 88 HA -0.00 0.08 0.35 -0.75 4.35 4.02 1iqoA9 LEU 88 HB2 0.01 -0.04 0.14 -0.04 1.64 1.70 1iqoA9 LEU 88 HB3 -0.01 0.24 0.23 -0.04 1.64 2.06 1iqoA9 LEU 88 HG -0.00 0.01 0.07 -0.04 1.64 1.67 1iqoA9 LEU 88 HD13 -0.10 0.01 0.06 -0.04 0.93 0.85 1iqoA9 LEU 88 HD23 0.00 -0.01 0.08 -0.04 0.89 0.93