============================================================================= 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 -12.081 13.315 -7.980 -99.200 -91.000 PHE 10 1.000 6.826 0.967 -6.377 -99.200 -91.000 PHE 19 1.000 13.560 11.685 -6.318 -99.200 -91.000 PHE 22 1.000 10.256 4.854 0.181 -99.200 -91.000 TYR 25 0.840 10.066 -3.324 2.722 -99.200 -91.000 HIS 52 0.900 -4.859 0.322 0.390 -99.200 -91.000 PHE 55 1.000 4.447 -10.622 -6.724 -99.200 -91.000 TYR 59 0.840 -2.727 -8.331 -13.621 -99.200 -91.000 HIS 78 0.900 -9.465 -2.599 -0.872 -99.200 -91.000 HIS 87 0.900 -5.578 -10.907 -4.717 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA16 LEU 1 HA 0.05 -0.05 0.14 -0.75 4.35 3.74 1iqoA16 LEU 1 HB2 0.05 0.01 0.03 -0.04 1.64 1.69 1iqoA16 LEU 1 HB3 0.09 -0.05 0.03 -0.04 1.64 1.67 1iqoA16 LEU 1 HG 0.04 0.02 0.05 -0.04 1.64 1.71 1iqoA16 LEU 1 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 1iqoA16 LEU 1 HD23 0.05 -0.01 0.04 -0.04 0.89 0.94 1iqoA16 PHE 2 H 0.13 0.01 0.03 -0.55 8.34 7.97 1iqoA16 PHE 2 HA 0.00 -0.06 0.37 -0.75 4.62 4.18 1iqoA16 PHE 2 HB2 0.00 -0.05 -0.12 -0.04 3.15 2.94 1iqoA16 PHE 2 HB3 0.00 0.29 -0.05 -0.04 3.06 3.26 1iqoA16 PHE 2 HD2 0.00 -0.01 -0.04 -0.04 7.28 7.19 1iqoA16 PHE 2 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 1iqoA16 PHE 2 HZ 0.00 -0.01 0.01 -0.04 7.32 7.29 1iqoA16 ILE 3 H -0.75 0.08 0.08 -0.55 8.25 7.11 1iqoA16 ILE 3 HA -0.23 0.01 0.35 -0.75 4.18 3.55 1iqoA16 ILE 3 HB -0.63 -0.00 0.15 -0.04 1.89 1.36 1iqoA16 ILE 3 HG12 -0.15 0.06 0.02 -0.04 1.49 1.38 1iqoA16 ILE 3 HG13 -0.18 -0.03 0.02 -0.04 1.21 0.99 1iqoA16 ILE 3 HG23 -0.17 0.01 -0.24 -0.04 0.93 0.49 1iqoA16 ILE 3 HD13 -0.20 -0.00 0.07 -0.04 0.88 0.71 1iqoA16 ALA 4 H -0.12 0.15 0.22 -0.55 8.40 8.09 1iqoA16 ALA 4 HA -0.03 0.08 0.42 -0.75 4.34 4.06 1iqoA16 ALA 4 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 1iqoA16 THR 5 H -0.04 0.26 0.24 -0.55 8.28 8.19 1iqoA16 THR 5 HA -0.04 0.04 0.56 -0.75 4.39 4.20 1iqoA16 THR 5 HB 0.01 0.01 0.08 -0.04 4.32 4.38 1iqoA16 THR 5 HG23 -0.04 -0.00 -0.02 -0.04 1.22 1.12 1iqoA16 LEU 6 H -0.02 0.26 0.41 -0.55 8.37 8.47 1iqoA16 LEU 6 HA 0.01 -0.05 0.40 -0.75 4.35 3.96 1iqoA16 LEU 6 HB2 -0.02 -0.00 0.13 -0.04 1.64 1.71 1iqoA16 LEU 6 HB3 -0.01 -0.16 0.16 -0.04 1.64 1.59 1iqoA16 LEU 6 HG 0.02 -0.05 0.00 -0.04 1.64 1.57 1iqoA16 LEU 6 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1iqoA16 LEU 6 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.80 1iqoA16 LYS 7 H 0.03 0.11 0.12 -0.55 8.42 8.13 1iqoA16 LYS 7 HA 0.03 0.18 0.89 -0.75 4.32 4.67 1iqoA16 LYS 7 HB2 0.03 -0.01 0.15 -0.04 1.87 2.01 1iqoA16 LYS 7 HB3 0.04 -0.05 0.11 -0.04 1.79 1.84 1iqoA16 LYS 7 HG2 0.02 -0.08 -0.05 -0.04 1.46 1.31 1iqoA16 LYS 7 HG3 0.02 0.25 -0.52 -0.04 1.46 1.18 1iqoA16 LYS 7 HD2 0.02 0.24 -0.08 -0.04 1.69 1.83 1iqoA16 LYS 7 HD3 0.03 -0.07 -0.01 -0.04 1.68 1.59 1iqoA16 LYS 7 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 1iqoA16 LYS 7 HE3 0.02 -0.05 -0.07 -0.04 2.99 2.85 1iqoA16 GLY 8 H 0.05 0.24 0.12 -0.55 8.43 8.29 1iqoA16 GLY 8 HA2 0.11 0.08 0.64 -0.51 4.01 4.33 1iqoA16 GLY 8 HA3 0.15 -0.03 0.34 -0.51 4.01 3.96 1iqoA16 ILE 9 H 0.14 0.19 0.24 -0.55 8.25 8.27 1iqoA16 ILE 9 HA 0.17 0.11 1.00 -0.75 4.18 4.71 1iqoA16 ILE 9 HB 0.10 -0.01 0.12 -0.04 1.89 2.05 1iqoA16 ILE 9 HG12 0.08 0.02 -0.13 -0.04 1.49 1.43 1iqoA16 ILE 9 HG13 0.08 0.07 0.01 -0.04 1.21 1.33 1iqoA16 ILE 9 HG23 0.10 0.00 -0.06 -0.04 0.93 0.94 1iqoA16 ILE 9 HD13 0.06 -0.01 -0.01 -0.04 0.88 0.88 1iqoA16 PHE 10 H 0.31 0.49 0.41 -0.55 8.34 9.00 1iqoA16 PHE 10 HA 0.06 0.05 0.85 -0.75 4.62 4.82 1iqoA16 PHE 10 HB2 0.07 -0.01 -0.32 -0.04 3.15 2.85 1iqoA16 PHE 10 HB3 0.07 0.06 -0.09 -0.04 3.06 3.06 1iqoA16 PHE 10 HD2 0.07 0.00 -0.39 -0.04 7.28 6.92 1iqoA16 PHE 10 HE2 0.11 -0.17 0.02 -0.04 7.38 7.30 1iqoA16 PHE 10 HZ 0.12 0.01 -0.00 -0.04 7.32 7.41 1iqoA16 THR 11 H 0.00 0.11 0.12 -0.55 8.28 7.97 1iqoA16 THR 11 HA 0.08 0.18 0.87 -0.75 4.39 4.76 1iqoA16 THR 11 HB 0.03 0.04 -0.02 -0.04 4.32 4.33 1iqoA16 THR 11 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1iqoA16 LEU 12 H 0.06 0.30 0.08 -0.55 8.37 8.26 1iqoA16 LEU 12 HA 0.05 0.09 0.09 -0.75 4.35 3.84 1iqoA16 LEU 12 HB2 0.02 -0.32 0.24 -0.04 1.64 1.54 1iqoA16 LEU 12 HB3 0.03 0.31 0.12 -0.04 1.64 2.06 1iqoA16 LEU 12 HG 0.02 -0.16 -0.68 -0.04 1.64 0.78 1iqoA16 LEU 12 HD13 0.00 0.01 -0.10 -0.04 0.93 0.80 1iqoA16 LEU 12 HD23 0.01 0.03 0.01 -0.04 0.89 0.89 1iqoA16 LYS 13 H 0.03 0.14 0.18 -0.55 8.42 8.21 1iqoA16 LYS 13 HA 0.04 0.14 0.63 -0.75 4.32 4.38 1iqoA16 LYS 13 HB2 0.02 0.26 0.18 -0.04 1.87 2.28 1iqoA16 LYS 13 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1iqoA16 LYS 13 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.42 1iqoA16 LYS 13 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1iqoA16 LYS 13 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1iqoA16 LYS 13 HD3 0.00 0.05 -0.09 -0.04 1.68 1.60 1iqoA16 LYS 13 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.84 1iqoA16 LYS 13 HE3 -0.00 0.00 -0.06 -0.04 2.99 2.89 1iqoA16 ASP 14 H 0.01 0.04 0.08 -0.55 8.40 7.99 1iqoA16 ASP 14 HA 0.00 0.06 0.31 -0.75 4.63 4.25 1iqoA16 ASP 14 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.74 1iqoA16 ASP 14 HB3 -0.02 0.04 -0.09 -0.04 2.70 2.59 1iqoA16 LEU 15 H 0.00 0.22 -0.77 -0.55 8.37 7.27 1iqoA16 LEU 15 HA -0.15 -0.09 0.28 -0.75 4.35 3.62 1iqoA16 LEU 15 HB2 -0.01 -0.20 0.04 -0.04 1.64 1.43 1iqoA16 LEU 15 HB3 0.09 0.03 -0.28 -0.04 1.64 1.44 1iqoA16 LEU 15 HG 0.09 0.03 -0.44 -0.04 1.64 1.28 1iqoA16 LEU 15 HD13 0.22 -0.07 -0.20 -0.04 0.93 0.84 1iqoA16 LEU 15 HD23 0.25 -0.06 -0.19 -0.04 0.89 0.85 1iqoA16 PRO 16 HA -0.16 0.03 0.36 -0.51 4.44 4.16 1iqoA16 PRO 16 HB2 -0.02 -0.15 -0.21 -0.04 2.28 1.86 1iqoA16 PRO 16 HB3 -0.05 0.13 -0.08 -0.04 2.02 1.98 1iqoA16 PRO 16 HG2 -0.07 -0.01 -0.21 -0.04 2.03 1.70 1iqoA16 PRO 16 HG3 -0.05 0.05 -0.11 -0.04 2.03 1.87 1iqoA16 PRO 16 HD2 -0.17 0.08 -0.16 -0.04 3.68 3.39 1iqoA16 PRO 16 HD3 -0.10 0.01 -0.64 -0.04 3.65 2.88 1iqoA16 GLU 17 H -1.51 0.20 -0.56 -0.55 8.60 6.18 1iqoA16 GLU 17 HA -0.31 0.06 0.24 -0.75 4.29 3.53 1iqoA16 GLU 17 HB2 0.44 -0.02 -0.02 -0.04 2.09 2.45 1iqoA16 GLU 17 HB3 0.14 -0.02 -0.09 -0.04 1.99 1.97 1iqoA16 GLU 17 HG2 0.17 0.05 -0.20 -0.04 2.34 2.31 1iqoA16 GLU 17 HG3 0.29 -0.02 -0.05 -0.04 2.34 2.52 1iqoA16 GLU 18 H 0.07 0.10 0.44 -0.55 8.60 8.66 1iqoA16 GLU 18 HA -0.03 0.10 0.45 -0.75 4.29 4.06 1iqoA16 GLU 18 HB2 0.04 0.06 -0.24 -0.04 2.09 1.91 1iqoA16 GLU 18 HB3 0.07 -0.04 0.04 -0.04 1.99 2.02 1iqoA16 GLU 18 HG2 -0.06 0.01 0.21 -0.04 2.34 2.45 1iqoA16 GLU 18 HG3 -0.02 0.03 0.13 -0.04 2.34 2.43 1iqoA16 PHE 19 H 0.09 0.72 0.25 -0.55 8.34 8.85 1iqoA16 PHE 19 HA -0.00 0.09 0.54 -0.75 4.62 4.49 1iqoA16 PHE 19 HB2 0.05 -0.02 -0.34 -0.04 3.15 2.79 1iqoA16 PHE 19 HB3 0.05 -0.03 0.05 -0.04 3.06 3.09 1iqoA16 PHE 19 HD2 0.02 -0.01 0.00 -0.04 7.28 7.25 1iqoA16 PHE 19 HE2 0.01 -0.02 0.02 -0.04 7.38 7.35 1iqoA16 PHE 19 HZ 0.01 -0.02 0.02 -0.04 7.32 7.29 1iqoA16 ARG 20 H 0.20 0.15 0.21 -0.55 8.46 8.47 1iqoA16 ARG 20 HA 0.04 0.20 0.74 -0.75 4.34 4.57 1iqoA16 ARG 20 HB2 -0.00 0.08 0.07 -0.04 1.90 2.00 1iqoA16 ARG 20 HB3 -0.03 -0.09 -0.14 -0.04 1.80 1.50 1iqoA16 ARG 20 HG2 -0.31 -0.09 -0.33 -0.04 1.67 0.90 1iqoA16 ARG 20 HG3 -0.13 0.15 -0.16 -0.04 1.67 1.49 1iqoA16 ARG 20 HD2 -0.11 -0.00 -0.02 -0.04 3.22 3.05 1iqoA16 ARG 20 HD3 -0.24 -0.05 -0.07 -0.04 3.22 2.83 1iqoA16 PRO 21 HA 0.02 0.08 0.44 -0.51 4.44 4.47 1iqoA16 PRO 21 HB2 0.01 -0.03 0.08 -0.04 2.28 2.30 1iqoA16 PRO 21 HB3 0.03 0.12 -0.02 -0.04 2.02 2.11 1iqoA16 PRO 21 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 1iqoA16 PRO 21 HG3 -0.02 0.23 0.11 -0.04 2.03 2.31 1iqoA16 PRO 21 HD2 -0.04 0.10 0.20 -0.04 3.68 3.90 1iqoA16 PRO 21 HD3 -0.01 0.16 0.24 -0.04 3.65 4.00 1iqoA16 PHE 22 H 0.34 0.15 0.30 -0.55 8.34 8.57 1iqoA16 PHE 22 HA 0.07 0.26 0.83 -0.75 4.62 5.03 1iqoA16 PHE 22 HB2 0.24 0.02 0.17 -0.04 3.15 3.54 1iqoA16 PHE 22 HB3 0.17 0.00 0.02 -0.04 3.06 3.21 1iqoA16 PHE 22 HD2 0.03 0.01 -0.03 -0.04 7.28 7.24 1iqoA16 PHE 22 HE2 -0.03 0.00 -0.04 -0.04 7.38 7.28 1iqoA16 PHE 22 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 1iqoA16 VAL 23 H 0.59 0.16 0.16 -0.55 8.24 8.60 1iqoA16 VAL 23 HA 0.61 0.14 0.47 -0.75 4.13 4.59 1iqoA16 VAL 23 HB 0.11 0.02 0.09 -0.04 2.12 2.29 1iqoA16 VAL 23 HG13 0.04 0.01 -0.00 -0.04 0.97 0.97 1iqoA16 VAL 23 HG23 0.30 0.00 -0.06 -0.04 0.95 1.15 1iqoA16 ASP 24 H 0.28 0.05 -0.65 -0.55 8.40 7.53 1iqoA16 ASP 24 HA 0.09 0.10 0.25 -0.75 4.63 4.32 1iqoA16 ASP 24 HB2 0.09 0.08 -0.07 -0.04 2.71 2.76 1iqoA16 ASP 24 HB3 0.10 0.09 -0.20 -0.04 2.70 2.64 1iqoA16 TYR 25 H 0.42 0.29 -0.70 -0.55 8.29 7.75 1iqoA16 TYR 25 HA 0.01 0.06 0.29 -0.75 4.56 4.17 1iqoA16 TYR 25 HB2 0.01 0.02 -0.00 -0.04 3.06 3.05 1iqoA16 TYR 25 HB3 0.03 0.10 0.05 -0.04 2.98 3.11 1iqoA16 TYR 25 HD2 0.06 0.01 0.01 -0.04 7.15 7.18 1iqoA16 TYR 25 HE2 0.05 -0.03 -0.02 -0.04 6.85 6.80 1iqoA16 LYS 26 H -0.56 0.51 -0.17 -0.55 8.42 7.65 1iqoA16 LYS 26 HA -0.59 0.06 0.40 -0.75 4.32 3.42 1iqoA16 LYS 26 HB2 -0.64 -0.03 0.13 -0.04 1.87 1.29 1iqoA16 LYS 26 HB3 -0.26 0.06 0.08 -0.04 1.79 1.63 1iqoA16 LYS 26 HG2 -0.23 -0.00 -0.15 -0.04 1.46 1.04 1iqoA16 LYS 26 HG3 -0.27 -0.01 0.06 -0.04 1.46 1.20 1iqoA16 LYS 26 HD2 -0.16 -0.02 0.01 -0.04 1.69 1.48 1iqoA16 LYS 26 HD3 -0.12 -0.01 -0.05 -0.04 1.68 1.46 1iqoA16 LYS 26 HE2 -0.12 -0.00 0.01 -0.04 2.99 2.84 1iqoA16 LYS 26 HE3 -0.05 0.01 0.01 -0.04 2.99 2.93 1iqoA16 ALA 27 H -0.13 0.29 -0.29 -0.55 8.40 7.72 1iqoA16 ALA 27 HA -0.14 0.04 0.39 -0.75 4.34 3.87 1iqoA16 ALA 27 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 1iqoA16 GLY 28 H -0.06 0.37 -0.49 -0.55 8.43 7.70 1iqoA16 GLY 28 HA2 -0.03 0.00 0.79 -0.51 4.01 4.26 1iqoA16 GLY 28 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 1iqoA16 LEU 29 H -0.11 0.37 -0.44 -0.55 8.37 7.65 1iqoA16 LEU 29 HA -0.03 0.04 0.35 -0.75 4.35 3.96 1iqoA16 LEU 29 HB2 -0.12 0.26 0.18 -0.04 1.64 1.92 1iqoA16 LEU 29 HB3 -0.06 -0.03 -0.02 -0.04 1.64 1.48 1iqoA16 LEU 29 HG -0.24 0.02 -0.00 -0.04 1.64 1.37 1iqoA16 LEU 29 HD13 -0.18 -0.01 0.05 -0.04 0.93 0.75 1iqoA16 LEU 29 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 1iqoA16 GLU 30 H -0.04 -0.09 -0.69 -0.55 8.60 7.23 1iqoA16 GLU 30 HA -0.01 0.12 0.30 -0.75 4.29 3.94 1iqoA16 GLU 30 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.17 1iqoA16 GLU 30 HB3 -0.02 0.25 -0.03 -0.04 1.99 2.15 1iqoA16 GLU 30 HG2 -0.04 -0.03 -0.28 -0.04 2.34 1.95 1iqoA16 GLU 30 HG3 -0.03 -0.03 -0.17 -0.04 2.34 2.07 1iqoA16 LYS 31 H -0.02 0.20 -0.04 -0.55 8.42 8.01 1iqoA16 LYS 31 HA -0.02 0.02 0.30 -0.75 4.32 3.86 1iqoA16 LYS 31 HB2 -0.01 -0.03 0.14 -0.04 1.87 1.93 1iqoA16 LYS 31 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 1iqoA16 LYS 31 HG2 -0.01 -0.02 -0.58 -0.04 1.46 0.81 1iqoA16 LYS 31 HG3 -0.01 0.11 0.08 -0.04 1.46 1.60 1iqoA16 LYS 31 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1iqoA16 LYS 31 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.57 1iqoA16 LYS 31 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1iqoA16 LYS 31 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1iqoA16 LYS 32 H -0.04 -0.02 -0.37 -0.55 8.42 7.43 1iqoA16 LYS 32 HA -0.03 0.12 0.32 -0.75 4.32 3.97 1iqoA16 LYS 32 HB2 -0.07 -0.02 0.01 -0.04 1.87 1.76 1iqoA16 LYS 32 HB3 -0.08 -0.06 0.13 -0.04 1.79 1.73 1iqoA16 LYS 32 HG2 -0.04 0.02 -0.01 -0.04 1.46 1.39 1iqoA16 LYS 32 HG3 -0.07 -0.00 -0.02 -0.04 1.46 1.33 1iqoA16 LYS 32 HD2 -0.11 -0.02 -0.06 -0.04 1.69 1.45 1iqoA16 LYS 32 HD3 -0.04 -0.01 -0.24 -0.04 1.68 1.35 1iqoA16 LYS 32 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1iqoA16 LYS 32 HE3 -0.12 0.00 -0.04 -0.04 2.99 2.79 1iqoA16 LYS 33 H -0.06 0.20 -0.09 -0.55 8.42 7.92 1iqoA16 LYS 33 HA -0.02 0.11 0.46 -0.75 4.32 4.12 1iqoA16 LYS 33 HB2 -0.04 -0.03 -0.16 -0.04 1.87 1.60 1iqoA16 LYS 33 HB3 -0.01 -0.11 -0.01 -0.04 1.79 1.63 1iqoA16 LYS 33 HG2 -0.00 0.04 0.18 -0.04 1.46 1.64 1iqoA16 LYS 33 HG3 -0.00 0.09 -0.05 -0.04 1.46 1.46 1iqoA16 LYS 33 HD2 0.02 -0.09 -0.04 -0.04 1.69 1.54 1iqoA16 LYS 33 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 1iqoA16 LYS 33 HE2 0.03 0.04 -0.05 -0.04 2.99 2.97 1iqoA16 LYS 33 HE3 0.05 -0.07 -0.04 -0.04 2.99 2.89 1iqoA16 LEU 34 H -0.01 0.23 -0.04 -0.55 8.37 8.01 1iqoA16 LEU 34 HA -0.02 0.16 0.79 -0.75 4.35 4.53 1iqoA16 LEU 34 HB2 -0.00 0.01 0.20 -0.04 1.64 1.80 1iqoA16 LEU 34 HB3 -0.00 0.02 0.06 -0.04 1.64 1.67 1iqoA16 LEU 34 HG -0.01 0.00 -0.06 -0.04 1.64 1.53 1iqoA16 LEU 34 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1iqoA16 LEU 34 HD23 -0.02 0.02 -0.25 -0.04 0.89 0.59 1iqoA16 SER 35 H 0.00 0.30 -0.07 -0.55 8.46 8.15 1iqoA16 SER 35 HA 0.01 0.19 0.65 -0.75 4.49 4.59 1iqoA16 SER 35 HB2 0.03 0.11 -0.04 -0.04 3.95 4.00 1iqoA16 SER 35 HB3 0.04 -0.01 -0.04 -0.04 3.93 3.87 1iqoA16 ASP 36 H 0.02 0.18 0.18 -0.55 8.40 8.23 1iqoA16 ASP 36 HA 0.02 0.14 0.83 -0.75 4.63 4.87 1iqoA16 ASP 36 HB2 0.01 0.03 0.07 -0.04 2.71 2.78 1iqoA16 ASP 36 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 1iqoA16 ASP 37 H 0.03 0.02 -0.00 -0.55 8.40 7.90 1iqoA16 ASP 37 HA 0.02 0.24 0.90 -0.75 4.63 5.04 1iqoA16 ASP 37 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 1iqoA16 ASP 37 HB3 0.02 0.05 0.20 -0.04 2.70 2.93 1iqoA16 ASP 38 H 0.05 -0.01 -0.52 -0.55 8.40 7.37 1iqoA16 ASP 38 HA 0.11 0.11 0.31 -0.75 4.63 4.41 1iqoA16 ASP 38 HB2 0.06 -0.02 -0.16 -0.04 2.71 2.55 1iqoA16 ASP 38 HB3 0.09 0.16 -0.49 -0.04 2.70 2.41 1iqoA16 GLU 39 H 0.24 0.21 0.10 -0.55 8.60 8.60 1iqoA16 GLU 39 HA 0.10 0.10 0.73 -0.75 4.29 4.46 1iqoA16 GLU 39 HB2 -0.04 0.01 0.01 -0.04 2.09 2.03 1iqoA16 GLU 39 HB3 -0.05 -0.07 0.03 -0.04 1.99 1.86 1iqoA16 GLU 39 HG2 0.04 0.00 0.18 -0.04 2.34 2.53 1iqoA16 GLU 39 HG3 0.02 0.21 -0.14 -0.04 2.34 2.39 1iqoA16 ILE 40 H 0.17 0.64 0.27 -0.55 8.25 8.77 1iqoA16 ILE 40 HA 0.16 0.09 0.99 -0.75 4.18 4.67 1iqoA16 ILE 40 HB 0.24 -0.03 -0.04 -0.04 1.89 2.02 1iqoA16 ILE 40 HG12 0.36 0.07 -0.14 -0.04 1.49 1.73 1iqoA16 ILE 40 HG13 0.21 -0.07 -0.43 -0.04 1.21 0.87 1iqoA16 ILE 40 HG23 0.04 0.05 0.03 -0.04 0.93 1.00 1iqoA16 ILE 40 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 1iqoA16 ALA 41 H 0.03 0.50 0.30 -0.55 8.40 8.69 1iqoA16 ALA 41 HA 0.05 -0.05 0.87 -0.75 4.34 4.45 1iqoA16 ALA 41 HB3 0.06 0.01 -0.07 -0.04 1.41 1.37 1iqoA16 ILE 42 H -0.10 0.49 0.25 -0.55 8.25 8.34 1iqoA16 ILE 42 HA -0.10 0.33 1.15 -0.75 4.18 4.80 1iqoA16 ILE 42 HB -0.15 -0.05 0.09 -0.04 1.89 1.73 1iqoA16 ILE 42 HG12 -1.14 -0.07 -0.13 -0.04 1.49 0.11 1iqoA16 ILE 42 HG13 -0.76 -0.04 -0.06 -0.04 1.21 0.30 1iqoA16 ILE 42 HG23 -0.12 -0.00 -0.19 -0.04 0.93 0.57 1iqoA16 ILE 42 HD13 -0.32 0.03 -0.09 -0.04 0.88 0.46 1iqoA16 ILE 43 H 0.02 0.66 0.38 -0.55 8.25 8.77 1iqoA16 ILE 43 HA 0.02 0.22 1.05 -0.75 4.18 4.72 1iqoA16 ILE 43 HB 0.20 -0.04 0.13 -0.04 1.89 2.14 1iqoA16 ILE 43 HG12 0.04 0.04 -0.19 -0.04 1.49 1.34 1iqoA16 ILE 43 HG13 0.06 -0.03 -0.19 -0.04 1.21 1.01 1iqoA16 ILE 43 HG23 0.08 0.07 -0.06 -0.04 0.93 0.98 1iqoA16 ILE 43 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 1iqoA16 SER 44 H -0.00 0.65 0.25 -0.55 8.46 8.81 1iqoA16 SER 44 HA -0.13 0.17 1.06 -0.75 4.49 4.84 1iqoA16 SER 44 HB2 -0.04 -0.06 0.04 -0.04 3.95 3.84 1iqoA16 SER 44 HB3 -0.09 0.14 0.09 -0.04 3.93 4.03 1iqoA16 ILE 45 H -0.07 0.18 0.14 -0.55 8.25 7.95 1iqoA16 ILE 45 HA -0.04 0.17 0.82 -0.75 4.18 4.38 1iqoA16 ILE 45 HB 0.01 0.03 0.15 -0.04 1.89 2.04 1iqoA16 ILE 45 HG12 0.01 0.05 -0.13 -0.04 1.49 1.39 1iqoA16 ILE 45 HG13 -0.00 0.21 -0.27 -0.04 1.21 1.11 1iqoA16 ILE 45 HG23 -0.05 0.00 -0.06 -0.04 0.93 0.77 1iqoA16 ILE 45 HD13 0.07 0.06 -0.26 -0.04 0.88 0.72 1iqoA16 LYS 46 H -0.05 0.20 0.06 -0.55 8.42 8.08 1iqoA16 LYS 46 HA -0.04 -0.01 0.35 -0.75 4.32 3.86 1iqoA16 LYS 46 HB2 -0.06 0.01 0.00 -0.04 1.87 1.79 1iqoA16 LYS 46 HB3 -0.06 0.18 -0.07 -0.04 1.79 1.79 1iqoA16 LYS 46 HG2 -0.03 -0.11 0.24 -0.04 1.46 1.52 1iqoA16 LYS 46 HG3 -0.04 0.02 0.09 -0.04 1.46 1.50 1iqoA16 LYS 46 HD2 -0.04 0.00 0.04 -0.04 1.69 1.66 1iqoA16 LYS 46 HD3 -0.05 0.05 0.05 -0.04 1.68 1.69 1iqoA16 LYS 46 HE2 -0.03 0.05 0.11 -0.04 2.99 3.09 1iqoA16 LYS 46 HE3 -0.03 -0.12 0.22 -0.04 2.99 3.01 1iqoA16 GLY 47 H -0.05 -0.03 -0.55 -0.55 8.43 7.25 1iqoA16 GLY 47 HA2 -0.02 0.17 0.47 -0.51 4.01 4.12 1iqoA16 GLY 47 HA3 -0.04 0.05 0.29 -0.51 4.01 3.80 1iqoA16 THR 48 H -0.03 0.65 -0.26 -0.55 8.28 8.09 1iqoA16 THR 48 HA -0.02 -0.01 0.30 -0.75 4.39 3.90 1iqoA16 THR 48 HB -0.02 0.00 0.12 -0.04 4.32 4.38 1iqoA16 THR 48 HG23 -0.01 0.00 0.01 -0.04 1.22 1.18 1iqoA16 GLN 49 H -0.04 0.02 -0.13 -0.55 8.47 7.78 1iqoA16 GLN 49 HA -0.05 -0.05 0.23 -0.75 4.36 3.75 1iqoA16 GLN 49 HB2 -0.04 -0.01 0.14 -0.04 2.15 2.20 1iqoA16 GLN 49 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.89 1iqoA16 GLN 49 HG2 -0.03 -0.11 -0.58 -0.04 2.40 1.64 1iqoA16 GLN 49 HG3 -0.03 0.21 0.14 -0.04 2.39 2.67 1iqoA16 GLN 49 HE21 -0.03 0.05 0.07 -0.04 6.97 7.01 1iqoA16 GLN 49 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.61 1iqoA16 SER 50 H -0.07 -0.04 -0.36 -0.55 8.46 7.44 1iqoA16 SER 50 HA -0.09 0.11 0.73 -0.75 4.49 4.48 1iqoA16 SER 50 HB2 -0.05 0.32 -0.19 -0.04 3.95 3.98 1iqoA16 SER 50 HB3 -0.10 -0.07 -0.02 -0.04 3.93 3.70 1iqoA16 ASN 51 H -0.15 0.24 0.19 -0.55 8.53 8.26 1iqoA16 ASN 51 HA -0.38 0.16 0.83 -0.75 4.76 4.62 1iqoA16 ASN 51 HB2 -0.13 -0.02 -0.10 -0.04 2.88 2.58 1iqoA16 ASN 51 HB3 -0.13 -0.03 -0.19 -0.04 2.79 2.40 1iqoA16 ASN 51 HD21 -0.13 0.04 -0.15 -0.04 7.03 6.75 1iqoA16 ASN 51 HD22 -0.12 -0.05 -0.41 -0.04 7.74 7.12 1iqoA16 HIS 52 H -0.14 0.65 0.35 -0.55 8.41 8.72 1iqoA16 HIS 52 HA 0.01 0.16 1.02 -0.75 4.63 5.06 1iqoA16 HIS 52 HB2 0.05 -0.05 0.16 -0.04 3.26 3.38 1iqoA16 HIS 52 HB3 0.06 -0.03 0.04 -0.04 3.20 3.23 1iqoA16 HIS 52 HD2 0.06 0.02 -0.04 -0.04 6.97 6.97 1iqoA16 HIS 52 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 1iqoA16 VAL 53 H 0.08 0.22 0.12 -0.55 8.24 8.11 1iqoA16 VAL 53 HA -0.03 0.20 1.01 -0.75 4.13 4.56 1iqoA16 VAL 53 HB 0.03 0.02 0.20 -0.04 2.12 2.33 1iqoA16 VAL 53 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.80 1iqoA16 VAL 53 HG23 -0.02 -0.03 -0.15 -0.04 0.95 0.71 1iqoA16 LEU 54 H 0.04 0.47 0.24 -0.55 8.37 8.57 1iqoA16 LEU 54 HA 0.11 0.16 0.95 -0.75 4.35 4.81 1iqoA16 LEU 54 HB2 0.08 0.03 0.03 -0.04 1.64 1.74 1iqoA16 LEU 54 HB3 0.07 0.03 -0.12 -0.04 1.64 1.58 1iqoA16 LEU 54 HG 0.18 0.01 0.02 -0.04 1.64 1.82 1iqoA16 LEU 54 HD13 0.11 0.02 -0.19 -0.04 0.93 0.83 1iqoA16 LEU 54 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.88 1iqoA16 PHE 55 H 0.20 0.17 0.17 -0.55 8.34 8.33 1iqoA16 PHE 55 HA -0.01 0.11 0.94 -0.75 4.62 4.90 1iqoA16 PHE 55 HB2 -0.00 -0.00 0.02 -0.04 3.15 3.12 1iqoA16 PHE 55 HB3 0.01 0.02 0.12 -0.04 3.06 3.17 1iqoA16 PHE 55 HD2 -0.01 -0.00 0.06 -0.04 7.28 7.29 1iqoA16 PHE 55 HE2 -0.01 -0.08 -0.00 -0.04 7.38 7.25 1iqoA16 PHE 55 HZ -0.02 -0.05 -0.03 -0.04 7.32 7.18 1iqoA16 LEU 56 H -0.06 0.44 0.35 -0.55 8.37 8.55 1iqoA16 LEU 56 HA -0.42 0.15 0.90 -0.75 4.35 4.22 1iqoA16 LEU 56 HB2 -0.25 0.06 0.02 -0.04 1.64 1.43 1iqoA16 LEU 56 HB3 -0.61 -0.07 -0.03 -0.04 1.64 0.89 1iqoA16 LEU 56 HG -0.03 -0.01 -0.20 -0.04 1.64 1.36 1iqoA16 LEU 56 HD13 0.03 -0.01 -0.21 -0.04 0.93 0.70 1iqoA16 LEU 56 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.62 1iqoA16 SER 57 H -0.51 0.21 0.06 -0.55 8.46 7.67 1iqoA16 SER 57 HA -0.46 0.15 0.76 -0.75 4.49 4.18 1iqoA16 SER 57 HB2 -0.17 0.03 0.26 -0.04 3.95 4.02 1iqoA16 SER 57 HB3 -0.31 0.01 0.07 -0.04 3.93 3.66 1iqoA16 SER 58 H -0.47 0.07 -0.64 -0.55 8.46 6.88 1iqoA16 SER 58 HA -0.30 -0.06 0.33 -0.75 4.49 3.70 1iqoA16 SER 58 HB2 -0.06 -0.09 0.06 -0.04 3.95 3.82 1iqoA16 SER 58 HB3 -0.10 0.03 -0.24 -0.04 3.93 3.57 1iqoA16 TYR 59 H 0.09 0.05 0.11 -0.55 8.29 7.99 1iqoA16 TYR 59 HA -0.03 0.17 0.48 -0.75 4.56 4.43 1iqoA16 TYR 59 HB2 -0.04 -0.05 0.14 -0.04 3.06 3.07 1iqoA16 TYR 59 HB3 -0.05 0.15 -0.06 -0.04 2.98 2.98 1iqoA16 TYR 59 HD2 -0.06 0.10 -0.15 -0.04 7.15 7.00 1iqoA16 TYR 59 HE2 -0.07 0.02 -0.08 -0.04 6.85 6.69 1iqoA16 ASN 60 H 0.13 -0.01 0.11 -0.55 8.53 8.22 1iqoA16 ASN 60 HA 0.08 0.03 0.34 -0.75 4.76 4.45 1iqoA16 ASN 60 HB2 0.03 -0.08 0.19 -0.04 2.88 2.97 1iqoA16 ASN 60 HB3 0.04 0.01 -0.02 -0.04 2.79 2.78 1iqoA16 ASN 60 HD21 0.00 0.05 0.04 -0.04 7.03 7.08 1iqoA16 ASN 60 HD22 -0.01 -0.09 -0.15 -0.04 7.74 7.45 1iqoA16 SER 61 H 0.02 0.12 0.18 -0.55 8.46 8.23 1iqoA16 SER 61 HA -0.03 0.12 0.80 -0.75 4.49 4.62 1iqoA16 SER 61 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.89 1iqoA16 SER 61 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 1iqoA16 VAL 62 H -0.09 0.25 0.23 -0.55 8.24 8.07 1iqoA16 VAL 62 HA -0.05 0.11 0.42 -0.75 4.13 3.87 1iqoA16 VAL 62 HB -0.04 0.36 0.02 -0.04 2.12 2.42 1iqoA16 VAL 62 HG13 -0.12 0.01 -0.12 -0.04 0.97 0.70 1iqoA16 VAL 62 HG23 -0.04 -0.05 0.11 -0.04 0.95 0.93 1iqoA16 ASP 63 H -0.05 0.26 0.16 -0.55 8.40 8.23 1iqoA16 ASP 63 HA -0.06 0.09 0.39 -0.75 4.63 4.30 1iqoA16 ASP 63 HB2 -0.04 0.05 0.09 -0.04 2.71 2.77 1iqoA16 ASP 63 HB3 -0.04 0.06 0.14 -0.04 2.70 2.83 1iqoA16 GLU 64 H -0.10 0.07 -0.53 -0.55 8.60 7.49 1iqoA16 GLU 64 HA -0.09 0.10 0.40 -0.75 4.29 3.95 1iqoA16 GLU 64 HB2 -0.16 0.03 0.04 -0.04 2.09 1.97 1iqoA16 GLU 64 HB3 -0.13 0.07 -0.03 -0.04 1.99 1.86 1iqoA16 GLU 64 HG2 -0.06 -0.09 0.01 -0.04 2.34 2.16 1iqoA16 GLU 64 HG3 -0.05 0.08 0.00 -0.04 2.34 2.33 1iqoA16 ILE 65 H -0.28 0.30 -0.07 -0.55 8.25 7.65 1iqoA16 ILE 65 HA -0.43 0.04 0.41 -0.75 4.18 3.45 1iqoA16 ILE 65 HB -0.38 -0.00 0.06 -0.04 1.89 1.52 1iqoA16 ILE 65 HG12 -0.22 -0.12 0.24 -0.04 1.49 1.35 1iqoA16 ILE 65 HG13 -0.16 0.01 -0.02 -0.04 1.21 0.99 1iqoA16 ILE 65 HG23 -1.45 0.03 0.02 -0.04 0.93 -0.50 1iqoA16 ILE 65 HD13 -0.07 0.01 -0.03 -0.04 0.88 0.74 1iqoA16 ARG 66 H -0.13 0.19 -0.53 -0.55 8.46 7.44 1iqoA16 ARG 66 HA -0.06 0.10 0.52 -0.75 4.34 4.15 1iqoA16 ARG 66 HB2 -0.06 -0.05 0.09 -0.04 1.90 1.83 1iqoA16 ARG 66 HB3 -0.05 0.07 -0.01 -0.04 1.80 1.78 1iqoA16 ARG 66 HG2 -0.03 0.01 0.05 -0.04 1.67 1.66 1iqoA16 ARG 66 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.56 1iqoA16 ARG 66 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.11 1iqoA16 ARG 66 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.18 1iqoA16 LYS 67 H -0.08 0.42 -0.08 -0.55 8.42 8.12 1iqoA16 LYS 67 HA -0.04 0.12 0.62 -0.75 4.32 4.26 1iqoA16 LYS 67 HB2 -0.05 0.11 0.14 -0.04 1.87 2.03 1iqoA16 LYS 67 HB3 -0.05 0.02 0.01 -0.04 1.79 1.73 1iqoA16 LYS 67 HG2 -0.03 -0.00 -0.01 -0.04 1.46 1.37 1iqoA16 LYS 67 HG3 -0.03 0.01 0.04 -0.04 1.46 1.43 1iqoA16 LYS 67 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.60 1iqoA16 LYS 67 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1iqoA16 LYS 67 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1iqoA16 LYS 67 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1iqoA16 GLU 68 H -0.10 0.75 0.08 -0.55 8.60 8.78 1iqoA16 GLU 68 HA -0.06 0.05 0.39 -0.75 4.29 3.91 1iqoA16 GLU 68 HB2 -0.11 0.20 0.10 -0.04 2.09 2.23 1iqoA16 GLU 68 HB3 -0.09 -0.03 0.04 -0.04 1.99 1.87 1iqoA16 GLU 68 HG2 -0.10 -0.03 -0.00 -0.04 2.34 2.16 1iqoA16 GLU 68 HG3 -0.09 0.01 -0.03 -0.04 2.34 2.18 1iqoA16 LEU 69 H -0.07 0.37 -0.17 -0.55 8.37 7.95 1iqoA16 LEU 69 HA -0.03 0.05 0.37 -0.75 4.35 3.99 1iqoA16 LEU 69 HB2 -0.03 0.33 0.17 -0.04 1.64 2.07 1iqoA16 LEU 69 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.53 1iqoA16 LEU 69 HG 0.03 -0.01 -0.05 -0.04 1.64 1.57 1iqoA16 LEU 69 HD13 0.06 -0.00 -0.06 -0.04 0.93 0.88 1iqoA16 LEU 69 HD23 0.05 0.01 -0.05 -0.04 0.89 0.85 1iqoA16 GLU 70 H -0.05 0.29 -0.32 -0.55 8.60 7.98 1iqoA16 GLU 70 HA -0.04 0.02 0.32 -0.75 4.29 3.84 1iqoA16 GLU 70 HB2 -0.03 0.13 0.19 -0.04 2.09 2.34 1iqoA16 GLU 70 HB3 -0.04 0.03 0.12 -0.04 1.99 2.06 1iqoA16 GLU 70 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.23 1iqoA16 GLU 70 HG3 -0.03 -0.05 -0.01 -0.04 2.34 2.21 1iqoA16 GLU 71 H -0.07 0.32 -0.74 -0.55 8.60 7.57 1iqoA16 GLU 71 HA -0.08 -0.03 0.41 -0.75 4.29 3.83 1iqoA16 GLU 71 HB2 -0.06 0.22 0.25 -0.04 2.09 2.46 1iqoA16 GLU 71 HB3 -0.06 -0.10 -0.03 -0.04 1.99 1.76 1iqoA16 GLU 71 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 1iqoA16 GLU 71 HG3 -0.03 -0.09 -0.04 -0.04 2.34 2.14 1iqoA16 ALA 72 H -0.14 0.42 -0.13 -0.55 8.40 8.00 1iqoA16 ALA 72 HA -1.23 0.01 0.46 -0.75 4.34 2.83 1iqoA16 ALA 72 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.35 1iqoA16 GLY 73 H -0.14 0.43 -0.31 -0.55 8.43 7.86 1iqoA16 GLY 73 HA2 0.01 -0.03 0.30 -0.51 4.01 3.78 1iqoA16 GLY 73 HA3 -0.04 -0.00 0.23 -0.51 4.01 3.68 1iqoA16 ALA 74 H -0.10 0.33 -0.22 -0.55 8.40 7.87 1iqoA16 ALA 74 HA -0.01 0.10 0.30 -0.75 4.34 3.97 1iqoA16 ALA 74 HB3 0.00 -0.00 -0.05 -0.04 1.41 1.32 1iqoA16 LYS 75 H -0.12 0.33 -0.01 -0.55 8.42 8.06 1iqoA16 LYS 75 HA -0.02 0.12 0.73 -0.75 4.32 4.40 1iqoA16 LYS 75 HB2 -0.09 0.19 0.26 -0.04 1.87 2.19 1iqoA16 LYS 75 HB3 -0.03 0.08 0.02 -0.04 1.79 1.81 1iqoA16 LYS 75 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.41 1iqoA16 LYS 75 HG3 -0.02 -0.11 0.12 -0.04 1.46 1.41 1iqoA16 LYS 75 HD2 -0.03 0.07 -0.17 -0.04 1.69 1.51 1iqoA16 LYS 75 HD3 -0.04 -0.04 -0.41 -0.04 1.68 1.15 1iqoA16 LYS 75 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1iqoA16 LYS 75 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 1iqoA16 ILE 76 H -0.00 0.08 0.11 -0.55 8.25 7.89 1iqoA16 ILE 76 HA 0.02 -0.01 0.38 -0.75 4.18 3.81 1iqoA16 ILE 76 HB 0.01 -0.00 0.05 -0.04 1.89 1.90 1iqoA16 ILE 76 HG12 0.01 0.04 0.02 -0.04 1.49 1.53 1iqoA16 ILE 76 HG13 0.01 -0.01 0.05 -0.04 1.21 1.22 1iqoA16 ILE 76 HG23 0.01 0.01 0.08 -0.04 0.93 0.98 1iqoA16 ILE 76 HD13 0.00 0.00 0.10 -0.04 0.88 0.94 1iqoA16 ASN 77 H 0.03 0.09 0.16 -0.55 8.53 8.27 1iqoA16 ASN 77 HA 0.03 -0.05 0.39 -0.75 4.76 4.38 1iqoA16 ASN 77 HB2 0.02 -0.04 -0.17 -0.04 2.88 2.65 1iqoA16 ASN 77 HB3 0.03 0.09 0.17 -0.04 2.79 3.03 1iqoA16 ASN 77 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.93 1iqoA16 ASN 77 HD22 0.00 0.01 -0.07 -0.04 7.74 7.64 1iqoA16 HIS 78 H 0.07 0.15 -0.04 -0.55 8.41 8.04 1iqoA16 HIS 78 HA -0.03 0.04 0.76 -0.75 4.63 4.66 1iqoA16 HIS 78 HB2 -0.03 0.16 -0.24 -0.04 3.26 3.11 1iqoA16 HIS 78 HB3 -0.03 0.03 0.09 -0.04 3.20 3.25 1iqoA16 HIS 78 HD2 -0.04 -0.08 -0.01 -0.04 6.97 6.80 1iqoA16 HIS 78 HE1 -0.53 -0.01 0.05 -0.04 7.75 7.22 1iqoA16 THR 79 H -0.07 0.04 0.01 -0.55 8.28 7.71 1iqoA16 THR 79 HA -0.23 0.10 0.37 -0.75 4.39 3.88 1iqoA16 THR 79 HB -0.08 0.29 0.13 -0.04 4.32 4.62 1iqoA16 THR 79 HG23 -0.02 -0.03 -0.14 -0.04 1.22 0.99 1iqoA16 THR 80 H -0.09 -0.03 0.19 -0.55 8.28 7.81 1iqoA16 THR 80 HA -0.04 0.35 0.92 -0.75 4.39 4.87 1iqoA16 THR 80 HB -0.02 0.10 0.01 -0.04 4.32 4.37 1iqoA16 THR 80 HG23 -0.01 -0.04 0.06 -0.04 1.22 1.19 1iqoA16 LEU 81 H -0.09 -0.02 0.10 -0.55 8.37 7.80 1iqoA16 LEU 81 HA -0.07 0.00 0.29 -0.75 4.35 3.82 1iqoA16 LEU 81 HB2 -0.05 0.02 -0.24 -0.04 1.64 1.33 1iqoA16 LEU 81 HB3 -0.04 0.30 0.15 -0.04 1.64 2.01 1iqoA16 LEU 81 HG -0.05 -0.13 0.16 -0.04 1.64 1.58 1iqoA16 LEU 81 HD13 -0.04 0.01 -0.00 -0.04 0.93 0.86 1iqoA16 LEU 81 HD23 -0.03 0.03 0.02 -0.04 0.89 0.87 1iqoA16 LYS 82 H -0.03 -0.04 -0.34 -0.55 8.42 7.46 1iqoA16 LYS 82 HA -0.03 0.25 0.54 -0.75 4.32 4.33 1iqoA16 LYS 82 HB2 -0.01 -0.09 0.08 -0.04 1.87 1.82 1iqoA16 LYS 82 HB3 -0.00 0.07 -0.06 -0.04 1.79 1.76 1iqoA16 LYS 82 HG2 -0.02 0.10 -0.08 -0.04 1.46 1.42 1iqoA16 LYS 82 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 1iqoA16 LYS 82 HD2 -0.01 0.00 -0.03 -0.04 1.69 1.61 1iqoA16 LYS 82 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1iqoA16 LYS 82 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1iqoA16 LYS 82 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.93 1iqoA16 ILE 83 H 0.01 0.09 0.05 -0.55 8.25 7.85 1iqoA16 ILE 83 HA 0.04 0.15 0.35 -0.75 4.18 3.97 1iqoA16 ILE 83 HB 0.23 0.07 -0.02 -0.04 1.89 2.14 1iqoA16 ILE 83 HG12 0.10 0.01 0.07 -0.04 1.49 1.62 1iqoA16 ILE 83 HG13 0.06 -0.27 0.01 -0.04 1.21 0.97 1iqoA16 ILE 83 HG23 0.07 0.04 0.03 -0.04 0.93 1.03 1iqoA16 ILE 83 HD13 0.24 0.05 -0.08 -0.04 0.88 1.05 1iqoA16 LEU 84 H -0.08 -0.01 -0.57 -0.55 8.37 7.16 1iqoA16 LEU 84 HA -0.96 0.09 0.44 -0.75 4.35 3.16 1iqoA16 LEU 84 HB2 -0.07 -0.06 0.02 -0.04 1.64 1.49 1iqoA16 LEU 84 HB3 -0.11 0.16 -0.03 -0.04 1.64 1.63 1iqoA16 LEU 84 HG -0.12 -0.02 0.08 -0.04 1.64 1.54 1iqoA16 LEU 84 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1iqoA16 LEU 84 HD23 -0.06 0.03 -0.15 -0.04 0.89 0.67 1iqoA16 GLU 85 H -0.12 0.24 -0.36 -0.55 8.60 7.82 1iqoA16 GLU 85 HA -0.08 0.06 0.48 -0.75 4.29 4.00 1iqoA16 GLU 85 HB2 -0.05 0.22 0.26 -0.04 2.09 2.48 1iqoA16 GLU 85 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 1iqoA16 GLU 85 HG2 -0.04 -0.03 0.07 -0.04 2.34 2.31 1iqoA16 GLU 85 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.32 1iqoA16 GLY 86 H -0.13 0.10 -0.60 -0.55 8.43 7.25 1iqoA16 GLY 86 HA2 -0.02 0.17 0.74 -0.51 4.01 4.40 1iqoA16 GLY 86 HA3 -0.01 -0.03 0.25 -0.51 4.01 3.71 1iqoA16 HIS 87 H -0.25 0.24 0.00 -0.55 8.41 7.86 1iqoA16 HIS 87 HA 0.01 0.21 0.92 -0.75 4.63 5.01 1iqoA16 HIS 87 HB2 0.01 -0.03 0.05 -0.04 3.26 3.26 1iqoA16 HIS 87 HB3 0.01 -0.04 -0.00 -0.04 3.20 3.13 1iqoA16 HIS 87 HD2 0.02 -0.06 -0.09 -0.04 6.97 6.79 1iqoA16 HIS 87 HE1 0.03 -0.03 -0.04 -0.04 7.75 7.67 1iqoA16 LEU 88 H -0.54 0.18 0.10 -0.55 8.37 7.56 1iqoA16 LEU 88 HA 0.10 0.15 0.59 -0.75 4.35 4.43 1iqoA16 LEU 88 HB2 -0.34 -0.16 0.19 -0.04 1.64 1.28 1iqoA16 LEU 88 HB3 -0.10 0.04 0.13 -0.04 1.64 1.67 1iqoA16 LEU 88 HG 0.08 -0.06 0.07 -0.04 1.64 1.70 1iqoA16 LEU 88 HD13 0.10 0.01 0.06 -0.04 0.93 1.06 1iqoA16 LEU 88 HD23 0.27 -0.01 0.03 -0.04 0.89 1.14