============================================================================= 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 -14.579 14.718 -1.956 -99.200 -91.000 PHE 10 1.000 8.552 1.721 -6.858 -99.200 -91.000 PHE 19 1.000 15.006 10.410 -1.571 -99.200 -91.000 PHE 22 1.000 9.369 4.425 -1.003 -99.200 -91.000 TYR 25 0.840 8.612 -4.488 2.918 -99.200 -91.000 HIS 52 0.900 -4.518 -0.196 -2.086 -99.200 -91.000 PHE 55 1.000 5.205 -9.869 -7.008 -99.200 -91.000 TYR 59 0.840 -2.724 -11.811 -15.291 -99.200 -91.000 HIS 78 0.900 -6.763 -5.603 0.742 -99.200 -91.000 HIS 87 0.900 -7.426 -12.276 -6.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA11 LEU 1 HA 0.07 -0.10 0.19 -0.75 4.35 3.75 1iqoA11 LEU 1 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 1iqoA11 LEU 1 HB3 0.02 -0.05 -0.05 -0.04 1.64 1.52 1iqoA11 LEU 1 HG 0.05 0.28 -0.35 -0.04 1.64 1.58 1iqoA11 LEU 1 HD13 0.06 -0.02 0.04 -0.04 0.93 0.97 1iqoA11 LEU 1 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 1iqoA11 PHE 2 H 0.19 0.05 0.06 -0.55 8.34 8.09 1iqoA11 PHE 2 HA 0.00 -0.02 0.45 -0.75 4.62 4.30 1iqoA11 PHE 2 HB2 0.00 -0.02 0.12 -0.04 3.15 3.22 1iqoA11 PHE 2 HB3 0.00 0.01 0.13 -0.04 3.06 3.17 1iqoA11 PHE 2 HD2 0.00 0.01 -0.03 -0.04 7.28 7.22 1iqoA11 PHE 2 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.33 1iqoA11 PHE 2 HZ 0.00 -0.00 -0.01 -0.04 7.32 7.27 1iqoA11 ILE 3 H -0.48 0.06 0.16 -0.55 8.25 7.45 1iqoA11 ILE 3 HA -0.27 -0.08 0.39 -0.75 4.18 3.47 1iqoA11 ILE 3 HB -0.69 -0.06 -0.12 -0.04 1.89 0.98 1iqoA11 ILE 3 HG12 -0.11 0.04 -0.14 -0.04 1.49 1.24 1iqoA11 ILE 3 HG13 -0.13 -0.05 -0.19 -0.04 1.21 0.80 1iqoA11 ILE 3 HG23 -0.04 0.04 -0.11 -0.04 0.93 0.78 1iqoA11 ILE 3 HD13 -0.22 -0.00 -0.01 -0.04 0.88 0.60 1iqoA11 ALA 4 H -0.10 0.05 0.05 -0.55 8.40 7.86 1iqoA11 ALA 4 HA -0.03 0.19 0.58 -0.75 4.34 4.34 1iqoA11 ALA 4 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 1iqoA11 THR 5 H -0.01 0.34 0.15 -0.55 8.28 8.20 1iqoA11 THR 5 HA -0.01 0.29 1.02 -0.75 4.39 4.93 1iqoA11 THR 5 HB 0.01 0.00 0.01 -0.04 4.32 4.30 1iqoA11 THR 5 HG23 -0.01 -0.01 -0.31 -0.04 1.22 0.85 1iqoA11 LEU 6 H -0.01 0.46 0.21 -0.55 8.37 8.48 1iqoA11 LEU 6 HA 0.01 0.12 0.73 -0.75 4.35 4.45 1iqoA11 LEU 6 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 1iqoA11 LEU 6 HB3 0.00 0.10 -0.14 -0.04 1.64 1.57 1iqoA11 LEU 6 HG -0.01 -0.08 0.07 -0.04 1.64 1.57 1iqoA11 LEU 6 HD13 0.01 0.00 -0.12 -0.04 0.93 0.79 1iqoA11 LEU 6 HD23 -0.01 -0.02 -0.34 -0.04 0.89 0.48 1iqoA11 LYS 7 H 0.02 0.19 0.14 -0.55 8.42 8.22 1iqoA11 LYS 7 HA 0.02 0.15 1.10 -0.75 4.32 4.83 1iqoA11 LYS 7 HB2 0.03 -0.01 0.12 -0.04 1.87 1.96 1iqoA11 LYS 7 HB3 0.03 0.05 0.00 -0.04 1.79 1.83 1iqoA11 LYS 7 HG2 0.03 0.05 -0.16 -0.04 1.46 1.33 1iqoA11 LYS 7 HG3 0.02 -0.03 -0.06 -0.04 1.46 1.35 1iqoA11 LYS 7 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1iqoA11 LYS 7 HD3 0.04 0.00 -0.07 -0.04 1.68 1.61 1iqoA11 LYS 7 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 1iqoA11 LYS 7 HE3 0.03 0.03 -0.07 -0.04 2.99 2.94 1iqoA11 GLY 8 H 0.04 0.66 0.41 -0.55 8.43 8.99 1iqoA11 GLY 8 HA2 0.04 0.16 0.91 -0.51 4.01 4.61 1iqoA11 GLY 8 HA3 0.09 -0.00 0.34 -0.51 4.01 3.93 1iqoA11 ILE 9 H 0.04 0.22 0.22 -0.55 8.25 8.18 1iqoA11 ILE 9 HA 0.13 0.19 1.02 -0.75 4.18 4.76 1iqoA11 ILE 9 HB 0.02 -0.01 0.03 -0.04 1.89 1.89 1iqoA11 ILE 9 HG12 0.04 -0.04 -0.51 -0.04 1.49 0.93 1iqoA11 ILE 9 HG13 0.03 0.00 -0.11 -0.04 1.21 1.09 1iqoA11 ILE 9 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.80 1iqoA11 ILE 9 HD13 0.05 0.07 -0.07 -0.04 0.88 0.89 1iqoA11 PHE 10 H 0.22 0.47 0.26 -0.55 8.34 8.73 1iqoA11 PHE 10 HA 0.02 0.17 0.96 -0.75 4.62 5.02 1iqoA11 PHE 10 HB2 0.04 0.17 0.18 -0.04 3.15 3.50 1iqoA11 PHE 10 HB3 0.02 -0.05 -0.07 -0.04 3.06 2.92 1iqoA11 PHE 10 HD2 0.04 0.05 -0.24 -0.04 7.28 7.09 1iqoA11 PHE 10 HE2 0.05 -0.01 -0.09 -0.04 7.38 7.29 1iqoA11 PHE 10 HZ -0.04 0.15 -0.12 -0.04 7.32 7.26 1iqoA11 THR 11 H -0.06 0.22 0.09 -0.55 8.28 7.98 1iqoA11 THR 11 HA 0.04 0.14 0.88 -0.75 4.39 4.69 1iqoA11 THR 11 HB -0.00 0.02 0.04 -0.04 4.32 4.33 1iqoA11 THR 11 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08 1iqoA11 LEU 12 H 0.06 0.45 0.15 -0.55 8.37 8.48 1iqoA11 LEU 12 HA 0.05 0.09 0.32 -0.75 4.35 4.06 1iqoA11 LEU 12 HB2 0.02 0.18 -0.06 -0.04 1.64 1.74 1iqoA11 LEU 12 HB3 0.02 -0.21 0.03 -0.04 1.64 1.45 1iqoA11 LEU 12 HG 0.02 0.00 -0.20 -0.04 1.64 1.42 1iqoA11 LEU 12 HD13 0.01 0.04 -0.03 -0.04 0.93 0.91 1iqoA11 LEU 12 HD23 0.02 0.08 -0.36 -0.04 0.89 0.59 1iqoA11 LYS 13 H 0.06 0.06 0.04 -0.55 8.42 8.02 1iqoA11 LYS 13 HA 0.11 0.07 0.13 -0.75 4.32 3.88 1iqoA11 LYS 13 HB2 0.04 -0.07 0.08 -0.04 1.87 1.88 1iqoA11 LYS 13 HB3 0.03 0.02 -0.05 -0.04 1.79 1.75 1iqoA11 LYS 13 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 1iqoA11 LYS 13 HG3 0.04 0.04 0.01 -0.04 1.46 1.51 1iqoA11 LYS 13 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.52 1iqoA11 LYS 13 HD3 0.03 -0.02 -0.14 -0.04 1.68 1.51 1iqoA11 LYS 13 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 1iqoA11 LYS 13 HE3 0.00 0.11 -0.05 -0.04 2.99 3.01 1iqoA11 ASP 14 H 0.03 -0.13 -0.66 -0.55 8.40 7.09 1iqoA11 ASP 14 HA 0.01 0.01 0.31 -0.75 4.63 4.21 1iqoA11 ASP 14 HB2 0.01 -0.13 0.06 -0.04 2.71 2.61 1iqoA11 ASP 14 HB3 0.00 0.10 0.01 -0.04 2.70 2.77 1iqoA11 LEU 15 H 0.00 0.49 -0.04 -0.55 8.37 8.28 1iqoA11 LEU 15 HA -0.05 0.10 0.62 -0.75 4.35 4.27 1iqoA11 LEU 15 HB2 -0.05 -0.03 0.15 -0.04 1.64 1.67 1iqoA11 LEU 15 HB3 -0.07 0.18 0.30 -0.04 1.64 2.00 1iqoA11 LEU 15 HG -0.09 0.02 0.05 -0.04 1.64 1.58 1iqoA11 LEU 15 HD13 -0.28 -0.02 0.01 -0.04 0.93 0.60 1iqoA11 LEU 15 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1iqoA11 PRO 16 HA 0.13 0.13 0.39 -0.51 4.44 4.58 1iqoA11 PRO 16 HB2 -0.07 -0.11 -0.11 -0.04 2.28 1.94 1iqoA11 PRO 16 HB3 -0.02 0.13 -0.02 -0.04 2.02 2.07 1iqoA11 PRO 16 HG2 -0.03 -0.07 -0.11 -0.04 2.03 1.77 1iqoA11 PRO 16 HG3 -0.04 0.12 0.06 -0.04 2.03 2.13 1iqoA11 PRO 16 HD2 -0.07 0.05 0.02 -0.04 3.68 3.64 1iqoA11 PRO 16 HD3 -0.04 0.55 0.42 -0.04 3.65 4.54 1iqoA11 GLU 17 H -0.43 0.19 -0.76 -0.55 8.60 7.06 1iqoA11 GLU 17 HA -0.35 0.06 0.33 -0.75 4.29 3.58 1iqoA11 GLU 17 HB2 -0.27 0.01 0.03 -0.04 2.09 1.82 1iqoA11 GLU 17 HB3 -1.11 -0.06 -0.35 -0.04 1.99 0.42 1iqoA11 GLU 17 HG2 0.35 -0.04 -0.05 -0.04 2.34 2.57 1iqoA11 GLU 17 HG3 0.06 -0.05 0.27 -0.04 2.34 2.58 1iqoA11 GLU 18 H -0.03 0.71 -0.33 -0.55 8.60 8.40 1iqoA11 GLU 18 HA 0.02 0.03 0.31 -0.75 4.29 3.90 1iqoA11 GLU 18 HB2 0.02 0.26 0.04 -0.04 2.09 2.37 1iqoA11 GLU 18 HB3 0.09 -0.03 -0.14 -0.04 1.99 1.87 1iqoA11 GLU 18 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 1iqoA11 GLU 18 HG3 0.02 0.00 0.09 -0.04 2.34 2.40 1iqoA11 PHE 19 H 0.12 0.27 0.11 -0.55 8.34 8.29 1iqoA11 PHE 19 HA -0.02 0.10 0.73 -0.75 4.62 4.68 1iqoA11 PHE 19 HB2 0.05 -0.01 -0.21 -0.04 3.15 2.94 1iqoA11 PHE 19 HB3 0.10 0.01 0.22 -0.04 3.06 3.35 1iqoA11 PHE 19 HD2 0.06 0.06 0.11 -0.04 7.28 7.46 1iqoA11 PHE 19 HE2 0.03 -0.01 0.01 -0.04 7.38 7.37 1iqoA11 PHE 19 HZ 0.02 -0.02 -0.00 -0.04 7.32 7.28 1iqoA11 ARG 20 H -0.11 0.08 0.02 -0.55 8.46 7.90 1iqoA11 ARG 20 HA -0.16 0.06 0.41 -0.75 4.34 3.89 1iqoA11 ARG 20 HB2 -0.36 0.16 0.04 -0.04 1.90 1.71 1iqoA11 ARG 20 HB3 -0.22 0.02 0.04 -0.04 1.80 1.60 1iqoA11 ARG 20 HG2 -0.36 -0.03 -0.05 -0.04 1.67 1.19 1iqoA11 ARG 20 HG3 -0.75 0.02 -0.28 -0.04 1.67 0.62 1iqoA11 ARG 20 HD2 -0.30 -0.01 -0.04 -0.04 3.22 2.84 1iqoA11 ARG 20 HD3 -0.21 0.01 -0.04 -0.04 3.22 2.95 1iqoA11 PRO 21 HA 0.05 0.10 0.61 -0.51 4.44 4.69 1iqoA11 PRO 21 HB2 0.00 -0.17 -0.03 -0.04 2.28 2.04 1iqoA11 PRO 21 HB3 0.28 0.17 -0.01 -0.04 2.02 2.41 1iqoA11 PRO 21 HG2 -0.03 -0.05 0.14 -0.04 2.03 2.05 1iqoA11 PRO 21 HG3 0.02 0.26 0.06 -0.04 2.03 2.33 1iqoA11 PRO 21 HD2 -0.10 0.11 0.18 -0.04 3.68 3.82 1iqoA11 PRO 21 HD3 -0.06 0.15 0.20 -0.04 3.65 3.89 1iqoA11 PHE 22 H -0.53 0.26 0.16 -0.55 8.34 7.68 1iqoA11 PHE 22 HA 0.04 0.18 0.52 -0.75 4.62 4.60 1iqoA11 PHE 22 HB2 -0.01 -0.02 -0.01 -0.04 3.15 3.06 1iqoA11 PHE 22 HB3 0.05 0.04 0.07 -0.04 3.06 3.18 1iqoA11 PHE 22 HD2 0.04 -0.06 0.01 -0.04 7.28 7.22 1iqoA11 PHE 22 HE2 0.18 -0.02 0.01 -0.04 7.38 7.51 1iqoA11 PHE 22 HZ 0.17 -0.01 0.05 -0.04 7.32 7.48 1iqoA11 VAL 23 H -0.23 0.12 -0.11 -0.55 8.24 7.47 1iqoA11 VAL 23 HA -0.12 0.09 0.31 -0.75 4.13 3.65 1iqoA11 VAL 23 HB -0.34 0.04 -0.03 -0.04 2.12 1.74 1iqoA11 VAL 23 HG13 -0.41 0.02 -0.23 -0.04 0.97 0.32 1iqoA11 VAL 23 HG23 -0.10 0.01 -0.14 -0.04 0.95 0.67 1iqoA11 ASP 24 H -0.05 0.18 -0.87 -0.55 8.40 7.11 1iqoA11 ASP 24 HA -0.03 0.01 0.22 -0.75 4.63 4.08 1iqoA11 ASP 24 HB2 -0.01 0.04 0.04 -0.04 2.71 2.74 1iqoA11 ASP 24 HB3 0.02 0.10 0.01 -0.04 2.70 2.79 1iqoA11 TYR 25 H 0.14 0.39 -0.37 -0.55 8.29 7.91 1iqoA11 TYR 25 HA -0.01 0.10 0.37 -0.75 4.56 4.26 1iqoA11 TYR 25 HB2 -0.01 0.03 0.05 -0.04 3.06 3.09 1iqoA11 TYR 25 HB3 0.01 0.09 0.12 -0.04 2.98 3.15 1iqoA11 TYR 25 HD2 0.00 0.17 -0.08 -0.04 7.15 7.20 1iqoA11 TYR 25 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.74 1iqoA11 LYS 26 H -0.96 0.19 -0.12 -0.55 8.42 6.98 1iqoA11 LYS 26 HA -0.56 0.07 0.46 -0.75 4.32 3.53 1iqoA11 LYS 26 HB2 -0.46 0.01 0.10 -0.04 1.87 1.48 1iqoA11 LYS 26 HB3 -1.11 -0.04 0.10 -0.04 1.79 0.70 1iqoA11 LYS 26 HG2 -0.24 -0.09 -0.04 -0.04 1.46 1.04 1iqoA11 LYS 26 HG3 -0.27 0.24 -0.14 -0.04 1.46 1.25 1iqoA11 LYS 26 HD2 -0.07 -0.04 -0.17 -0.04 1.69 1.37 1iqoA11 LYS 26 HD3 -0.29 0.02 -0.27 -0.04 1.68 1.09 1iqoA11 LYS 26 HE2 -0.23 0.02 -0.01 -0.04 2.99 2.73 1iqoA11 LYS 26 HE3 -0.17 -0.00 -0.03 -0.04 2.99 2.74 1iqoA11 ALA 27 H -0.20 0.33 -0.58 -0.55 8.40 7.40 1iqoA11 ALA 27 HA -0.12 0.08 0.53 -0.75 4.34 4.08 1iqoA11 ALA 27 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.29 1iqoA11 GLY 28 H -0.07 0.39 -0.23 -0.55 8.43 7.97 1iqoA11 GLY 28 HA2 -0.03 0.00 0.92 -0.51 4.01 4.39 1iqoA11 GLY 28 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 1iqoA11 LEU 29 H -0.08 0.19 -0.16 -0.55 8.37 7.78 1iqoA11 LEU 29 HA 0.05 0.05 0.44 -0.75 4.35 4.14 1iqoA11 LEU 29 HB2 0.06 -0.04 0.10 -0.04 1.64 1.72 1iqoA11 LEU 29 HB3 -0.03 0.08 0.15 -0.04 1.64 1.79 1iqoA11 LEU 29 HG -0.04 0.01 -0.29 -0.04 1.64 1.27 1iqoA11 LEU 29 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.82 1iqoA11 LEU 29 HD23 -0.15 -0.06 0.02 -0.04 0.89 0.67 1iqoA11 GLU 30 H -0.03 -0.06 -0.61 -0.55 8.60 7.34 1iqoA11 GLU 30 HA -0.01 0.19 0.58 -0.75 4.29 4.29 1iqoA11 GLU 30 HB2 -0.02 0.00 -0.29 -0.04 2.09 1.74 1iqoA11 GLU 30 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.95 1iqoA11 GLU 30 HG2 -0.01 0.02 0.07 -0.04 2.34 2.38 1iqoA11 GLU 30 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 1iqoA11 LYS 31 H -0.01 0.39 -0.12 -0.55 8.42 8.12 1iqoA11 LYS 31 HA -0.01 0.03 0.30 -0.75 4.32 3.88 1iqoA11 LYS 31 HB2 -0.01 -0.02 0.14 -0.04 1.87 1.94 1iqoA11 LYS 31 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 1iqoA11 LYS 31 HG2 -0.01 -0.03 -0.53 -0.04 1.46 0.85 1iqoA11 LYS 31 HG3 -0.01 0.11 0.10 -0.04 1.46 1.62 1iqoA11 LYS 31 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1iqoA11 LYS 31 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 1iqoA11 LYS 31 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1iqoA11 LYS 31 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.86 1iqoA11 LYS 32 H -0.03 -0.14 -0.35 -0.55 8.42 7.35 1iqoA11 LYS 32 HA -0.03 0.10 0.39 -0.75 4.32 4.03 1iqoA11 LYS 32 HB2 -0.08 -0.07 -0.00 -0.04 1.87 1.68 1iqoA11 LYS 32 HB3 -0.07 0.21 0.19 -0.04 1.79 2.08 1iqoA11 LYS 32 HG2 -0.04 0.01 -0.21 -0.04 1.46 1.18 1iqoA11 LYS 32 HG3 -0.07 -0.02 0.00 -0.04 1.46 1.32 1iqoA11 LYS 32 HD2 -0.24 -0.01 0.01 -0.04 1.69 1.41 1iqoA11 LYS 32 HD3 -0.15 0.06 0.04 -0.04 1.68 1.60 1iqoA11 LYS 32 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1iqoA11 LYS 32 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1iqoA11 LYS 33 H -0.02 0.43 0.21 -0.55 8.42 8.48 1iqoA11 LYS 33 HA 0.00 0.10 0.42 -0.75 4.32 4.09 1iqoA11 LYS 33 HB2 0.02 -0.00 -0.34 -0.04 1.87 1.50 1iqoA11 LYS 33 HB3 0.03 0.09 0.07 -0.04 1.79 1.94 1iqoA11 LYS 33 HG2 0.02 -0.19 0.17 -0.04 1.46 1.42 1iqoA11 LYS 33 HG3 0.02 0.15 0.18 -0.04 1.46 1.76 1iqoA11 LYS 33 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 1iqoA11 LYS 33 HD3 0.04 0.03 0.06 -0.04 1.68 1.77 1iqoA11 LYS 33 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1iqoA11 LYS 33 HE3 0.02 -0.05 0.03 -0.04 2.99 2.95 1iqoA11 LEU 34 H 0.02 0.15 0.12 -0.55 8.37 8.12 1iqoA11 LEU 34 HA 0.01 0.23 0.86 -0.75 4.35 4.70 1iqoA11 LEU 34 HB2 0.01 0.03 -0.00 -0.04 1.64 1.63 1iqoA11 LEU 34 HB3 0.01 -0.18 0.16 -0.04 1.64 1.59 1iqoA11 LEU 34 HG 0.01 0.01 -0.06 -0.04 1.64 1.56 1iqoA11 LEU 34 HD13 0.00 0.05 -0.15 -0.04 0.93 0.80 1iqoA11 LEU 34 HD23 0.01 0.02 -0.23 -0.04 0.89 0.64 1iqoA11 SER 35 H 0.02 0.15 0.10 -0.55 8.46 8.18 1iqoA11 SER 35 HA 0.04 -0.01 0.45 -0.75 4.49 4.21 1iqoA11 SER 35 HB2 0.03 0.05 0.18 -0.04 3.95 4.16 1iqoA11 SER 35 HB3 0.02 0.10 0.22 -0.04 3.93 4.24 1iqoA11 ASP 36 H 0.02 0.12 0.10 -0.55 8.40 8.09 1iqoA11 ASP 36 HA 0.01 0.05 0.43 -0.75 4.63 4.37 1iqoA11 ASP 36 HB2 0.02 -0.08 -0.40 -0.04 2.71 2.21 1iqoA11 ASP 36 HB3 0.02 0.09 0.24 -0.04 2.70 3.01 1iqoA11 ASP 37 H 0.03 0.84 0.50 -0.55 8.40 9.22 1iqoA11 ASP 37 HA 0.01 0.15 0.77 -0.75 4.63 4.81 1iqoA11 ASP 37 HB2 0.01 0.02 0.19 -0.04 2.71 2.88 1iqoA11 ASP 37 HB3 0.01 -0.01 -0.05 -0.04 2.70 2.61 1iqoA11 ASP 38 H 0.04 0.07 -0.05 -0.55 8.40 7.91 1iqoA11 ASP 38 HA 0.07 0.16 0.52 -0.75 4.63 4.62 1iqoA11 ASP 38 HB2 0.06 0.37 0.23 -0.04 2.71 3.33 1iqoA11 ASP 38 HB3 0.07 -0.29 -0.04 -0.04 2.70 2.39 1iqoA11 GLU 39 H 0.02 0.27 0.23 -0.55 8.60 8.57 1iqoA11 GLU 39 HA 0.07 0.14 0.58 -0.75 4.29 4.33 1iqoA11 GLU 39 HB2 -0.06 0.12 -0.14 -0.04 2.09 1.97 1iqoA11 GLU 39 HB3 -0.04 -0.06 -0.02 -0.04 1.99 1.82 1iqoA11 GLU 39 HG2 0.03 0.04 0.15 -0.04 2.34 2.53 1iqoA11 GLU 39 HG3 0.03 -0.09 0.40 -0.04 2.34 2.65 1iqoA11 ILE 40 H 0.12 0.38 0.28 -0.55 8.25 8.48 1iqoA11 ILE 40 HA 0.01 0.11 0.87 -0.75 4.18 4.42 1iqoA11 ILE 40 HB 0.07 0.02 -0.22 -0.04 1.89 1.71 1iqoA11 ILE 40 HG12 -0.03 -0.11 -0.21 -0.04 1.49 1.10 1iqoA11 ILE 40 HG13 0.06 0.25 -0.08 -0.04 1.21 1.41 1iqoA11 ILE 40 HG23 -0.12 -0.03 -0.12 -0.04 0.93 0.61 1iqoA11 ILE 40 HD13 0.17 -0.03 -0.35 -0.04 0.88 0.64 1iqoA11 ALA 41 H 0.05 0.91 0.30 -0.55 8.40 9.12 1iqoA11 ALA 41 HA 0.10 0.18 1.11 -0.75 4.34 4.97 1iqoA11 ALA 41 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1iqoA11 ILE 42 H 0.11 0.36 0.16 -0.55 8.25 8.34 1iqoA11 ILE 42 HA 0.03 0.27 1.15 -0.75 4.18 4.87 1iqoA11 ILE 42 HB 0.01 0.02 -0.12 -0.04 1.89 1.77 1iqoA11 ILE 42 HG12 0.18 -0.02 -0.11 -0.04 1.49 1.51 1iqoA11 ILE 42 HG13 0.16 -0.02 0.01 -0.04 1.21 1.32 1iqoA11 ILE 42 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 1iqoA11 ILE 42 HD13 0.25 -0.01 -0.12 -0.04 0.88 0.95 1iqoA11 ILE 43 H -0.22 0.51 0.30 -0.55 8.25 8.29 1iqoA11 ILE 43 HA -0.05 0.18 1.13 -0.75 4.18 4.68 1iqoA11 ILE 43 HB -0.05 -0.01 0.07 -0.04 1.89 1.85 1iqoA11 ILE 43 HG12 0.03 -0.04 -0.07 -0.04 1.49 1.37 1iqoA11 ILE 43 HG13 0.04 -0.13 -0.64 -0.04 1.21 0.44 1iqoA11 ILE 43 HG23 0.01 0.05 -0.14 -0.04 0.93 0.81 1iqoA11 ILE 43 HD13 0.12 0.01 -0.15 -0.04 0.88 0.81 1iqoA11 SER 44 H -0.07 0.49 0.34 -0.55 8.46 8.67 1iqoA11 SER 44 HA -0.13 0.12 1.06 -0.75 4.49 4.78 1iqoA11 SER 44 HB2 -0.05 -0.01 0.09 -0.04 3.95 3.95 1iqoA11 SER 44 HB3 -0.06 -0.03 -0.04 -0.04 3.93 3.76 1iqoA11 ILE 45 H -0.03 0.07 0.19 -0.55 8.25 7.93 1iqoA11 ILE 45 HA -0.02 0.39 0.59 -0.75 4.18 4.39 1iqoA11 ILE 45 HB 0.01 0.04 0.14 -0.04 1.89 2.04 1iqoA11 ILE 45 HG12 0.11 0.12 -0.11 -0.04 1.49 1.56 1iqoA11 ILE 45 HG13 0.04 -0.22 -0.45 -0.04 1.21 0.54 1iqoA11 ILE 45 HG23 0.01 -0.02 0.01 -0.04 0.93 0.90 1iqoA11 ILE 45 HD13 0.08 -0.02 0.08 -0.04 0.88 0.97 1iqoA11 LYS 46 H -0.03 0.25 0.17 -0.55 8.42 8.26 1iqoA11 LYS 46 HA -0.04 0.03 0.31 -0.75 4.32 3.87 1iqoA11 LYS 46 HB2 -0.08 -0.12 0.05 -0.04 1.87 1.68 1iqoA11 LYS 46 HB3 -0.07 0.19 -0.03 -0.04 1.79 1.85 1iqoA11 LYS 46 HG2 -0.10 -0.01 0.11 -0.04 1.46 1.42 1iqoA11 LYS 46 HG3 -0.05 -0.03 0.26 -0.04 1.46 1.61 1iqoA11 LYS 46 HD2 -0.04 0.05 0.06 -0.04 1.69 1.72 1iqoA11 LYS 46 HD3 -0.05 -0.03 0.08 -0.04 1.68 1.65 1iqoA11 LYS 46 HE2 -0.04 0.04 0.05 -0.04 2.99 2.99 1iqoA11 LYS 46 HE3 -0.08 -0.07 0.08 -0.04 2.99 2.88 1iqoA11 GLY 47 H -0.01 -0.05 -0.49 -0.55 8.43 7.33 1iqoA11 GLY 47 HA2 0.01 0.19 0.46 -0.51 4.01 4.16 1iqoA11 GLY 47 HA3 0.03 0.02 0.35 -0.51 4.01 3.89 1iqoA11 THR 48 H -0.01 0.84 0.20 -0.55 8.28 8.76 1iqoA11 THR 48 HA -0.01 0.04 0.41 -0.75 4.39 4.08 1iqoA11 THR 48 HB -0.00 0.02 0.24 -0.04 4.32 4.55 1iqoA11 THR 48 HG23 -0.00 -0.01 0.00 -0.04 1.22 1.17 1iqoA11 GLN 49 H -0.01 0.68 -0.06 -0.55 8.47 8.53 1iqoA11 GLN 49 HA -0.02 0.01 0.25 -0.75 4.36 3.84 1iqoA11 GLN 49 HB2 -0.01 0.25 0.06 -0.04 2.15 2.41 1iqoA11 GLN 49 HB3 -0.01 -0.04 -0.03 -0.04 2.02 1.90 1iqoA11 GLN 49 HG2 -0.02 -0.02 0.07 -0.04 2.40 2.38 1iqoA11 GLN 49 HG3 -0.02 0.01 0.08 -0.04 2.39 2.42 1iqoA11 GLN 49 HE21 -0.01 0.02 0.02 -0.04 6.97 6.96 1iqoA11 GLN 49 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1iqoA11 SER 50 H -0.02 0.18 0.05 -0.55 8.46 8.13 1iqoA11 SER 50 HA -0.04 0.07 0.34 -0.75 4.49 4.10 1iqoA11 SER 50 HB2 -0.01 0.05 -0.45 -0.04 3.95 3.50 1iqoA11 SER 50 HB3 -0.01 0.03 0.08 -0.04 3.93 4.00 1iqoA11 ASN 51 H -0.03 0.27 0.21 -0.55 8.53 8.42 1iqoA11 ASN 51 HA -0.07 0.13 0.80 -0.75 4.76 4.86 1iqoA11 ASN 51 HB2 -0.21 0.23 -0.23 -0.04 2.88 2.63 1iqoA11 ASN 51 HB3 -0.10 -0.06 -0.16 -0.04 2.79 2.43 1iqoA11 ASN 51 HD21 -0.06 -0.00 -0.23 -0.04 7.03 6.69 1iqoA11 ASN 51 HD22 -0.08 0.03 -0.13 -0.04 7.74 7.52 1iqoA11 HIS 52 H -0.55 0.43 0.29 -0.55 8.41 8.03 1iqoA11 HIS 52 HA 0.05 0.14 0.89 -0.75 4.63 4.95 1iqoA11 HIS 52 HB2 0.13 0.03 -0.01 -0.04 3.26 3.38 1iqoA11 HIS 52 HB3 0.12 0.00 0.06 -0.04 3.20 3.34 1iqoA11 HIS 52 HD2 0.06 -0.04 -0.10 -0.04 6.97 6.84 1iqoA11 HIS 52 HE1 0.00 0.04 -0.01 -0.04 7.75 7.73 1iqoA11 VAL 53 H 0.13 0.17 0.17 -0.55 8.24 8.16 1iqoA11 VAL 53 HA 0.07 0.14 0.92 -0.75 4.13 4.50 1iqoA11 VAL 53 HB 0.04 -0.01 -0.04 -0.04 2.12 2.07 1iqoA11 VAL 53 HG13 0.05 -0.00 0.09 -0.04 0.97 1.07 1iqoA11 VAL 53 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.72 1iqoA11 LEU 54 H 0.11 0.77 0.34 -0.55 8.37 9.05 1iqoA11 LEU 54 HA 0.13 0.13 0.97 -0.75 4.35 4.82 1iqoA11 LEU 54 HB2 0.15 0.06 0.12 -0.04 1.64 1.94 1iqoA11 LEU 54 HB3 0.08 -0.05 0.04 -0.04 1.64 1.68 1iqoA11 LEU 54 HG 0.09 -0.02 -0.00 -0.04 1.64 1.67 1iqoA11 LEU 54 HD13 0.09 0.03 0.07 -0.04 0.93 1.08 1iqoA11 LEU 54 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.90 1iqoA11 PHE 55 H 0.20 0.17 0.19 -0.55 8.34 8.35 1iqoA11 PHE 55 HA -0.01 0.08 0.70 -0.75 4.62 4.64 1iqoA11 PHE 55 HB2 -0.02 0.03 0.08 -0.04 3.15 3.19 1iqoA11 PHE 55 HB3 -0.01 0.00 0.09 -0.04 3.06 3.10 1iqoA11 PHE 55 HD2 -0.02 -0.04 -0.03 -0.04 7.28 7.14 1iqoA11 PHE 55 HE2 -0.01 -0.04 -0.02 -0.04 7.38 7.26 1iqoA11 PHE 55 HZ -0.01 0.02 -0.00 -0.04 7.32 7.29 1iqoA11 LEU 56 H -0.87 0.42 0.21 -0.55 8.37 7.58 1iqoA11 LEU 56 HA -0.24 0.12 0.90 -0.75 4.35 4.37 1iqoA11 LEU 56 HB2 -0.25 0.09 -0.13 -0.04 1.64 1.31 1iqoA11 LEU 56 HB3 -0.19 0.02 -0.02 -0.04 1.64 1.41 1iqoA11 LEU 56 HG -0.04 -0.00 -0.15 -0.04 1.64 1.40 1iqoA11 LEU 56 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 1iqoA11 LEU 56 HD23 -0.04 -0.01 -0.41 -0.04 0.89 0.39 1iqoA11 SER 57 H -0.24 0.20 -0.01 -0.55 8.46 7.87 1iqoA11 SER 57 HA -0.13 0.09 0.37 -0.75 4.49 4.06 1iqoA11 SER 57 HB2 -0.01 -0.08 0.07 -0.04 3.95 3.89 1iqoA11 SER 57 HB3 0.06 0.05 0.04 -0.04 3.93 4.05 1iqoA11 SER 58 H 0.03 0.02 -0.10 -0.55 8.46 7.87 1iqoA11 SER 58 HA 0.01 0.15 0.28 -0.75 4.49 4.18 1iqoA11 SER 58 HB2 0.05 -0.04 0.16 -0.04 3.95 4.07 1iqoA11 SER 58 HB3 0.03 0.24 0.17 -0.04 3.93 4.34 1iqoA11 TYR 59 H 0.12 0.21 0.03 -0.55 8.29 8.09 1iqoA11 TYR 59 HA -0.03 0.17 0.97 -0.75 4.56 4.93 1iqoA11 TYR 59 HB2 -0.04 -0.04 0.08 -0.04 3.06 3.01 1iqoA11 TYR 59 HB3 -0.03 0.05 -0.02 -0.04 2.98 2.95 1iqoA11 TYR 59 HD2 -0.03 0.00 -0.33 -0.04 7.15 6.76 1iqoA11 TYR 59 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.72 1iqoA11 ASN 60 H -0.10 0.14 0.10 -0.55 8.53 8.12 1iqoA11 ASN 60 HA 0.01 0.21 0.75 -0.75 4.76 4.99 1iqoA11 ASN 60 HB2 -0.03 -0.01 -0.05 -0.04 2.88 2.75 1iqoA11 ASN 60 HB3 -0.02 0.00 0.18 -0.04 2.79 2.92 1iqoA11 ASN 60 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.86 1iqoA11 ASN 60 HD22 -0.00 0.03 -0.08 -0.04 7.74 7.64 1iqoA11 SER 61 H -0.04 0.15 0.08 -0.55 8.46 8.10 1iqoA11 SER 61 HA -0.02 0.15 0.45 -0.75 4.49 4.32 1iqoA11 SER 61 HB2 -0.11 -0.01 0.01 -0.04 3.95 3.80 1iqoA11 SER 61 HB3 -0.05 -0.07 0.20 -0.04 3.93 3.97 1iqoA11 VAL 62 H -0.03 0.14 0.11 -0.55 8.24 7.91 1iqoA11 VAL 62 HA -0.01 0.02 0.44 -0.75 4.13 3.83 1iqoA11 VAL 62 HB -0.05 0.07 -0.04 -0.04 2.12 2.05 1iqoA11 VAL 62 HG13 0.11 -0.01 -0.07 -0.04 0.97 0.96 1iqoA11 VAL 62 HG23 0.03 -0.06 0.09 -0.04 0.95 0.97 1iqoA11 ASP 63 H 0.01 0.16 0.20 -0.55 8.40 8.22 1iqoA11 ASP 63 HA 0.02 0.22 0.80 -0.75 4.63 4.92 1iqoA11 ASP 63 HB2 0.01 0.02 0.14 -0.04 2.71 2.83 1iqoA11 ASP 63 HB3 0.01 0.04 -0.00 -0.04 2.70 2.71 1iqoA11 GLU 64 H 0.02 0.06 0.09 -0.55 8.60 8.23 1iqoA11 GLU 64 HA 0.01 0.11 0.33 -0.75 4.29 3.98 1iqoA11 GLU 64 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 1iqoA11 GLU 64 HB3 0.03 0.08 -0.06 -0.04 1.99 1.99 1iqoA11 GLU 64 HG2 0.00 0.00 0.07 -0.04 2.34 2.38 1iqoA11 GLU 64 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1iqoA11 ILE 65 H 0.06 0.01 -0.70 -0.55 8.25 7.07 1iqoA11 ILE 65 HA -0.04 0.19 0.60 -0.75 4.18 4.18 1iqoA11 ILE 65 HB 0.16 -0.04 -0.01 -0.04 1.89 1.96 1iqoA11 ILE 65 HG12 -0.16 0.04 0.04 -0.04 1.49 1.37 1iqoA11 ILE 65 HG13 -0.33 -0.02 -0.02 -0.04 1.21 0.81 1iqoA11 ILE 65 HG23 0.15 0.03 -0.06 -0.04 0.93 1.02 1iqoA11 ILE 65 HD13 -0.04 0.01 -0.19 -0.04 0.88 0.63 1iqoA11 ARG 66 H 0.04 0.12 -0.08 -0.55 8.46 7.98 1iqoA11 ARG 66 HA 0.02 0.11 0.50 -0.75 4.34 4.22 1iqoA11 ARG 66 HB2 0.03 0.11 0.14 -0.04 1.90 2.13 1iqoA11 ARG 66 HB3 0.02 -0.02 0.17 -0.04 1.80 1.93 1iqoA11 ARG 66 HG2 0.02 -0.07 -0.04 -0.04 1.67 1.54 1iqoA11 ARG 66 HG3 0.03 0.04 0.01 -0.04 1.67 1.70 1iqoA11 ARG 66 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1iqoA11 ARG 66 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 1iqoA11 LYS 67 H 0.01 0.82 0.10 -0.55 8.42 8.80 1iqoA11 LYS 67 HA 0.01 0.03 0.35 -0.75 4.32 3.95 1iqoA11 LYS 67 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 1iqoA11 LYS 67 HB3 0.01 0.05 -0.08 -0.04 1.79 1.73 1iqoA11 LYS 67 HG2 0.01 0.02 -0.05 -0.04 1.46 1.39 1iqoA11 LYS 67 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1iqoA11 LYS 67 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 1iqoA11 LYS 67 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.53 1iqoA11 LYS 67 HE2 0.00 0.04 -0.12 -0.04 2.99 2.87 1iqoA11 LYS 67 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1iqoA11 GLU 68 H 0.00 0.17 -0.77 -0.55 8.60 7.45 1iqoA11 GLU 68 HA -0.00 0.07 0.44 -0.75 4.29 4.05 1iqoA11 GLU 68 HB2 -0.02 0.13 0.11 -0.04 2.09 2.27 1iqoA11 GLU 68 HB3 -0.03 0.13 0.06 -0.04 1.99 2.11 1iqoA11 GLU 68 HG2 0.03 0.01 -0.08 -0.04 2.34 2.26 1iqoA11 GLU 68 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 1iqoA11 LEU 69 H 0.01 0.30 -0.28 -0.55 8.37 7.84 1iqoA11 LEU 69 HA 0.00 0.10 0.54 -0.75 4.35 4.24 1iqoA11 LEU 69 HB2 0.02 0.15 0.23 -0.04 1.64 2.00 1iqoA11 LEU 69 HB3 0.04 -0.01 0.03 -0.04 1.64 1.65 1iqoA11 LEU 69 HG 0.07 -0.03 -0.01 -0.04 1.64 1.63 1iqoA11 LEU 69 HD13 0.03 0.02 -0.01 -0.04 0.93 0.92 1iqoA11 LEU 69 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.84 1iqoA11 GLU 70 H 0.02 0.66 0.06 -0.55 8.60 8.79 1iqoA11 GLU 70 HA 0.04 0.05 0.35 -0.75 4.29 3.97 1iqoA11 GLU 70 HB2 0.02 -0.00 -0.00 -0.04 2.09 2.06 1iqoA11 GLU 70 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1iqoA11 GLU 70 HG2 0.02 0.01 -0.10 -0.04 2.34 2.23 1iqoA11 GLU 70 HG3 0.01 0.11 0.06 -0.04 2.34 2.48 1iqoA11 GLU 71 H 0.00 0.27 -0.60 -0.55 8.60 7.73 1iqoA11 GLU 71 HA -0.00 -0.04 0.57 -0.75 4.29 4.06 1iqoA11 GLU 71 HB2 -0.01 0.25 0.14 -0.04 2.09 2.43 1iqoA11 GLU 71 HB3 -0.01 0.01 -0.06 -0.04 1.99 1.88 1iqoA11 GLU 71 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1iqoA11 GLU 71 HG3 0.00 -0.08 0.06 -0.04 2.34 2.28 1iqoA11 ALA 72 H -0.04 0.21 -0.42 -0.55 8.40 7.61 1iqoA11 ALA 72 HA -0.14 0.19 0.31 -0.75 4.34 3.94 1iqoA11 ALA 72 HB3 -0.20 0.00 0.10 -0.04 1.41 1.26 1iqoA11 GLY 73 H -0.00 0.20 -0.46 -0.55 8.43 7.62 1iqoA11 GLY 73 HA2 0.13 0.05 0.53 -0.51 4.01 4.20 1iqoA11 GLY 73 HA3 0.16 -0.04 0.17 -0.51 4.01 3.79 1iqoA11 ALA 74 H 0.01 0.12 -0.20 -0.55 8.40 7.79 1iqoA11 ALA 74 HA 0.02 0.12 0.76 -0.75 4.34 4.48 1iqoA11 ALA 74 HB3 0.02 -0.03 0.09 -0.04 1.41 1.45 1iqoA11 LYS 75 H -0.00 -0.06 0.17 -0.55 8.42 7.98 1iqoA11 LYS 75 HA -0.00 -0.06 0.33 -0.75 4.32 3.84 1iqoA11 LYS 75 HB2 -0.01 -0.13 0.24 -0.04 1.87 1.93 1iqoA11 LYS 75 HB3 -0.02 0.15 0.08 -0.04 1.79 1.96 1iqoA11 LYS 75 HG2 -0.01 -0.09 0.12 -0.04 1.46 1.44 1iqoA11 LYS 75 HG3 0.00 0.01 0.10 -0.04 1.46 1.53 1iqoA11 LYS 75 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1iqoA11 LYS 75 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 1iqoA11 LYS 75 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1iqoA11 LYS 75 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1iqoA11 ILE 76 H -0.01 -0.04 0.11 -0.55 8.25 7.75 1iqoA11 ILE 76 HA -0.02 -0.02 0.36 -0.75 4.18 3.75 1iqoA11 ILE 76 HB -0.02 0.03 0.01 -0.04 1.89 1.87 1iqoA11 ILE 76 HG12 -0.01 -0.04 0.11 -0.04 1.49 1.52 1iqoA11 ILE 76 HG13 -0.01 -0.01 0.04 -0.04 1.21 1.20 1iqoA11 ILE 76 HG23 -0.01 0.04 0.03 -0.04 0.93 0.94 1iqoA11 ILE 76 HD13 -0.00 -0.00 0.02 -0.04 0.88 0.86 1iqoA11 ASN 77 H -0.03 -0.04 0.14 -0.55 8.53 8.06 1iqoA11 ASN 77 HA -0.16 0.45 0.63 -0.75 4.76 4.93 1iqoA11 ASN 77 HB2 0.02 -0.14 0.23 -0.04 2.88 2.95 1iqoA11 ASN 77 HB3 -0.01 0.18 0.13 -0.04 2.79 3.04 1iqoA11 ASN 77 HD21 0.03 0.11 0.06 -0.04 7.03 7.19 1iqoA11 ASN 77 HD22 0.02 -0.03 0.05 -0.04 7.74 7.74 1iqoA11 HIS 78 H -0.07 0.19 0.15 -0.55 8.41 8.13 1iqoA11 HIS 78 HA -0.05 0.14 0.35 -0.75 4.63 4.31 1iqoA11 HIS 78 HB2 -0.04 -0.06 0.04 -0.04 3.26 3.16 1iqoA11 HIS 78 HB3 -0.05 -0.16 0.04 -0.04 3.20 2.98 1iqoA11 HIS 78 HD2 -0.07 -0.04 -0.03 -0.04 6.97 6.79 1iqoA11 HIS 78 HE1 -0.10 0.03 0.01 -0.04 7.75 7.65 1iqoA11 THR 79 H 0.05 -0.00 -0.55 -0.55 8.28 7.22 1iqoA11 THR 79 HA 0.02 -0.00 0.30 -0.75 4.39 3.95 1iqoA11 THR 79 HB 0.00 0.05 0.28 -0.04 4.32 4.62 1iqoA11 THR 79 HG23 0.00 0.00 -0.03 -0.04 1.22 1.16 1iqoA11 THR 80 H 0.02 0.11 0.05 -0.55 8.28 7.91 1iqoA11 THR 80 HA 0.00 0.03 0.30 -0.75 4.39 3.97 1iqoA11 THR 80 HB 0.00 -0.01 0.01 -0.04 4.32 4.28 1iqoA11 THR 80 HG23 -0.00 0.01 -0.21 -0.04 1.22 0.97 1iqoA11 LEU 81 H 0.01 -0.01 -0.30 -0.55 8.37 7.52 1iqoA11 LEU 81 HA -0.04 -0.07 0.18 -0.75 4.35 3.67 1iqoA11 LEU 81 HB2 -0.04 0.06 0.19 -0.04 1.64 1.82 1iqoA11 LEU 81 HB3 -0.07 -0.00 0.06 -0.04 1.64 1.59 1iqoA11 LEU 81 HG -0.02 -0.23 -0.49 -0.04 1.64 0.86 1iqoA11 LEU 81 HD13 -0.02 0.04 -0.17 -0.04 0.93 0.74 1iqoA11 LEU 81 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 1iqoA11 LYS 82 H 0.01 0.36 -0.64 -0.55 8.42 7.60 1iqoA11 LYS 82 HA -0.02 0.11 0.59 -0.75 4.32 4.24 1iqoA11 LYS 82 HB2 -0.01 0.12 0.15 -0.04 1.87 2.10 1iqoA11 LYS 82 HB3 -0.00 0.14 0.28 -0.04 1.79 2.17 1iqoA11 LYS 82 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 1iqoA11 LYS 82 HG3 -0.02 -0.06 -0.22 -0.04 1.46 1.12 1iqoA11 LYS 82 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1iqoA11 LYS 82 HD3 -0.01 0.05 0.06 -0.04 1.68 1.73 1iqoA11 LYS 82 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 1iqoA11 LYS 82 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1iqoA11 ILE 83 H 0.00 0.51 0.15 -0.55 8.25 8.36 1iqoA11 ILE 83 HA -0.18 0.10 0.34 -0.75 4.18 3.69 1iqoA11 ILE 83 HB 0.07 -0.11 0.06 -0.04 1.89 1.86 1iqoA11 ILE 83 HG12 -0.03 0.00 0.02 -0.04 1.49 1.44 1iqoA11 ILE 83 HG13 -0.02 0.24 0.20 -0.04 1.21 1.59 1iqoA11 ILE 83 HG23 -0.12 0.02 -0.11 -0.04 0.93 0.68 1iqoA11 ILE 83 HD13 -0.11 0.05 -0.13 -0.04 0.88 0.64 1iqoA11 LEU 84 H -0.04 0.03 -0.51 -0.55 8.37 7.31 1iqoA11 LEU 84 HA -0.09 0.09 0.30 -0.75 4.35 3.89 1iqoA11 LEU 84 HB2 -0.06 0.13 -0.02 -0.04 1.64 1.64 1iqoA11 LEU 84 HB3 -0.06 0.09 0.01 -0.04 1.64 1.64 1iqoA11 LEU 84 HG -0.04 -0.13 -0.04 -0.04 1.64 1.40 1iqoA11 LEU 84 HD13 -0.20 0.00 0.01 -0.04 0.93 0.71 1iqoA11 LEU 84 HD23 -0.08 0.04 -0.00 -0.04 0.89 0.80 1iqoA11 GLU 85 H -0.07 0.29 -0.33 -0.55 8.60 7.95 1iqoA11 GLU 85 HA -0.04 0.02 0.46 -0.75 4.29 3.97 1iqoA11 GLU 85 HB2 -0.03 0.15 0.22 -0.04 2.09 2.39 1iqoA11 GLU 85 HB3 -0.03 0.07 0.09 -0.04 1.99 2.07 1iqoA11 GLU 85 HG2 -0.02 -0.02 0.06 -0.04 2.34 2.32 1iqoA11 GLU 85 HG3 -0.02 -0.02 0.12 -0.04 2.34 2.38 1iqoA11 GLY 86 H -0.15 0.17 -0.73 -0.55 8.43 7.17 1iqoA11 GLY 86 HA2 -0.01 0.09 0.69 -0.51 4.01 4.27 1iqoA11 GLY 86 HA3 -0.09 -0.02 0.25 -0.51 4.01 3.64 1iqoA11 HIS 87 H -0.29 0.36 -0.15 -0.55 8.41 7.78 1iqoA11 HIS 87 HA -0.00 0.02 0.35 -0.75 4.63 4.25 1iqoA11 HIS 87 HB2 -0.02 -0.08 0.15 -0.04 3.26 3.28 1iqoA11 HIS 87 HB3 -0.01 0.19 0.10 -0.04 3.20 3.44 1iqoA11 HIS 87 HD2 -0.00 0.03 -0.21 -0.04 6.97 6.75 1iqoA11 HIS 87 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.61 1iqoA11 LEU 88 H -0.00 0.26 0.05 -0.55 8.37 8.13 1iqoA11 LEU 88 HA 0.05 0.07 0.31 -0.75 4.35 4.04 1iqoA11 LEU 88 HB2 -0.04 0.06 -0.42 -0.04 1.64 1.19 1iqoA11 LEU 88 HB3 -0.02 -0.07 0.10 -0.04 1.64 1.60 1iqoA11 LEU 88 HG 0.05 -0.07 0.03 -0.04 1.64 1.61 1iqoA11 LEU 88 HD13 0.03 -0.02 0.09 -0.04 0.93 0.99 1iqoA11 LEU 88 HD23 0.13 0.00 0.14 -0.04 0.89 1.12