============================================================================= 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 -8.902 19.114 -6.113 -99.200 -91.000 PHE 10 1.000 7.097 1.712 -6.621 -99.200 -91.000 PHE 19 1.000 11.121 8.839 -0.365 -99.200 -91.000 PHE 22 1.000 8.667 1.188 2.661 -99.200 -91.000 TYR 25 0.840 9.411 -3.851 2.679 -99.200 -91.000 HIS 52 0.900 -4.439 0.992 0.940 -99.200 -91.000 PHE 55 1.000 4.772 -10.289 -7.124 -99.200 -91.000 TYR 59 0.840 -4.632 -12.606 -15.186 -99.200 -91.000 HIS 78 0.900 -7.648 -4.193 -0.719 -99.200 -91.000 HIS 87 0.900 -6.497 -13.170 -7.990 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA6 LEU 1 HA -0.25 -0.04 0.17 -0.75 4.35 3.47 1iqoA6 LEU 1 HB2 -0.22 -0.01 0.07 -0.04 1.64 1.44 1iqoA6 LEU 1 HB3 -0.22 -0.01 0.16 -0.04 1.64 1.53 1iqoA6 LEU 1 HG -0.08 -0.01 0.03 -0.04 1.64 1.55 1iqoA6 LEU 1 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.80 1iqoA6 LEU 1 HD23 -0.09 -0.00 0.01 -0.04 0.89 0.77 1iqoA6 PHE 2 H -0.26 0.28 0.15 -0.55 8.34 7.96 1iqoA6 PHE 2 HA -0.00 0.03 0.36 -0.75 4.62 4.25 1iqoA6 PHE 2 HB2 -0.00 -0.04 0.07 -0.04 3.15 3.13 1iqoA6 PHE 2 HB3 -0.00 0.16 0.21 -0.04 3.06 3.39 1iqoA6 PHE 2 HD2 -0.00 -0.01 -0.26 -0.04 7.28 6.96 1iqoA6 PHE 2 HE2 -0.00 -0.04 -0.09 -0.04 7.38 7.21 1iqoA6 PHE 2 HZ -0.00 -0.03 -0.07 -0.04 7.32 7.17 1iqoA6 ILE 3 H 0.18 0.18 0.16 -0.55 8.25 8.21 1iqoA6 ILE 3 HA 0.12 0.19 0.92 -0.75 4.18 4.65 1iqoA6 ILE 3 HB 0.05 -0.01 0.12 -0.04 1.89 2.01 1iqoA6 ILE 3 HG12 0.07 -0.07 -0.08 -0.04 1.49 1.38 1iqoA6 ILE 3 HG13 0.04 0.04 -0.01 -0.04 1.21 1.24 1iqoA6 ILE 3 HG23 0.03 -0.00 -0.09 -0.04 0.93 0.83 1iqoA6 ILE 3 HD13 0.04 0.02 -0.11 -0.04 0.88 0.80 1iqoA6 ALA 4 H 0.06 0.20 0.05 -0.55 8.40 8.16 1iqoA6 ALA 4 HA -0.04 0.19 0.58 -0.75 4.34 4.31 1iqoA6 ALA 4 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1iqoA6 THR 5 H -0.01 0.37 -0.51 -0.55 8.28 7.58 1iqoA6 THR 5 HA -0.02 0.19 0.54 -0.75 4.39 4.35 1iqoA6 THR 5 HB -0.01 -0.01 -0.02 -0.04 4.32 4.24 1iqoA6 THR 5 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 1iqoA6 LEU 6 H -0.03 0.32 0.35 -0.55 8.37 8.47 1iqoA6 LEU 6 HA -0.02 0.14 0.80 -0.75 4.35 4.51 1iqoA6 LEU 6 HB2 -0.03 0.02 0.21 -0.04 1.64 1.80 1iqoA6 LEU 6 HB3 -0.01 -0.04 0.04 -0.04 1.64 1.59 1iqoA6 LEU 6 HG -0.02 -0.01 -0.01 -0.04 1.64 1.57 1iqoA6 LEU 6 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.85 1iqoA6 LEU 6 HD23 -0.03 0.04 -0.15 -0.04 0.89 0.71 1iqoA6 LYS 7 H -0.01 0.23 0.13 -0.55 8.42 8.21 1iqoA6 LYS 7 HA -0.00 0.17 1.01 -0.75 4.32 4.75 1iqoA6 LYS 7 HB2 -0.01 0.03 -0.08 -0.04 1.87 1.77 1iqoA6 LYS 7 HB3 -0.01 -0.00 0.19 -0.04 1.79 1.93 1iqoA6 LYS 7 HG2 -0.01 -0.04 -0.09 -0.04 1.46 1.28 1iqoA6 LYS 7 HG3 -0.00 0.03 -0.08 -0.04 1.46 1.37 1iqoA6 LYS 7 HD2 -0.01 0.01 -0.12 -0.04 1.69 1.54 1iqoA6 LYS 7 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.57 1iqoA6 LYS 7 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1iqoA6 LYS 7 HE3 -0.01 -0.06 -0.11 -0.04 2.99 2.77 1iqoA6 GLY 8 H 0.03 0.58 0.21 -0.55 8.43 8.71 1iqoA6 GLY 8 HA2 0.01 0.15 1.02 -0.51 4.01 4.68 1iqoA6 GLY 8 HA3 0.05 0.05 0.33 -0.51 4.01 3.92 1iqoA6 ILE 9 H 0.01 0.20 0.15 -0.55 8.25 8.07 1iqoA6 ILE 9 HA 0.11 0.12 1.07 -0.75 4.18 4.72 1iqoA6 ILE 9 HB 0.02 -0.07 0.03 -0.04 1.89 1.83 1iqoA6 ILE 9 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 1iqoA6 ILE 9 HG13 0.04 0.30 0.12 -0.04 1.21 1.62 1iqoA6 ILE 9 HG23 -0.00 -0.00 0.08 -0.04 0.93 0.96 1iqoA6 ILE 9 HD13 -0.00 -0.04 -0.07 -0.04 0.88 0.72 1iqoA6 PHE 10 H 0.34 0.44 0.32 -0.55 8.34 8.89 1iqoA6 PHE 10 HA -0.03 0.12 0.53 -0.75 4.62 4.49 1iqoA6 PHE 10 HB2 -0.06 -0.12 0.16 -0.04 3.15 3.08 1iqoA6 PHE 10 HB3 -0.06 0.12 -0.05 -0.04 3.06 3.03 1iqoA6 PHE 10 HD2 -0.02 0.05 -0.12 -0.04 7.28 7.15 1iqoA6 PHE 10 HE2 0.03 0.00 -0.10 -0.04 7.38 7.27 1iqoA6 PHE 10 HZ 0.06 -0.04 -0.14 -0.04 7.32 7.16 1iqoA6 THR 11 H -0.02 0.34 0.27 -0.55 8.28 8.32 1iqoA6 THR 11 HA 0.01 0.12 1.01 -0.75 4.39 4.78 1iqoA6 THR 11 HB -0.02 -0.05 -0.00 -0.04 4.32 4.21 1iqoA6 THR 11 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 1iqoA6 LEU 12 H -0.00 0.30 0.09 -0.55 8.37 8.21 1iqoA6 LEU 12 HA -0.01 0.01 0.27 -0.75 4.35 3.88 1iqoA6 LEU 12 HB2 -0.00 -0.09 0.06 -0.04 1.64 1.57 1iqoA6 LEU 12 HB3 0.00 -0.12 0.15 -0.04 1.64 1.62 1iqoA6 LEU 12 HG -0.00 0.05 -0.17 -0.04 1.64 1.48 1iqoA6 LEU 12 HD13 -0.01 0.05 -0.25 -0.04 0.93 0.67 1iqoA6 LEU 12 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.65 1iqoA6 LYS 13 H 0.00 0.10 0.13 -0.55 8.42 8.09 1iqoA6 LYS 13 HA 0.02 0.18 0.64 -0.75 4.32 4.40 1iqoA6 LYS 13 HB2 0.00 0.14 -0.10 -0.04 1.87 1.87 1iqoA6 LYS 13 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 1iqoA6 LYS 13 HG2 -0.01 -0.22 -0.21 -0.04 1.46 0.98 1iqoA6 LYS 13 HG3 0.00 0.02 -0.29 -0.04 1.46 1.15 1iqoA6 LYS 13 HD2 -0.01 0.08 -0.09 -0.04 1.69 1.63 1iqoA6 LYS 13 HD3 -0.04 0.02 -0.16 -0.04 1.68 1.47 1iqoA6 LYS 13 HE2 -0.04 0.07 -0.13 -0.04 2.99 2.85 1iqoA6 LYS 13 HE3 -0.06 0.01 -0.28 -0.04 2.99 2.62 1iqoA6 ASP 14 H 0.01 -0.04 -0.00 -0.55 8.40 7.81 1iqoA6 ASP 14 HA 0.01 0.22 0.80 -0.75 4.63 4.90 1iqoA6 ASP 14 HB2 -0.01 0.03 0.05 -0.04 2.71 2.75 1iqoA6 ASP 14 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 1iqoA6 LEU 15 H -0.00 0.14 -0.15 -0.55 8.37 7.82 1iqoA6 LEU 15 HA -0.04 0.21 0.81 -0.75 4.35 4.58 1iqoA6 LEU 15 HB2 -0.03 -0.04 0.01 -0.04 1.64 1.54 1iqoA6 LEU 15 HB3 -0.04 0.27 0.27 -0.04 1.64 2.10 1iqoA6 LEU 15 HG -0.11 -0.14 0.10 -0.04 1.64 1.44 1iqoA6 LEU 15 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.80 1iqoA6 LEU 15 HD23 -0.05 0.01 0.03 -0.04 0.89 0.84 1iqoA6 PRO 16 HA -0.07 0.10 0.31 -0.51 4.44 4.26 1iqoA6 PRO 16 HB2 0.11 -0.10 -0.12 -0.04 2.28 2.13 1iqoA6 PRO 16 HB3 0.15 0.01 -0.15 -0.04 2.02 1.99 1iqoA6 PRO 16 HG2 -0.02 0.01 -0.13 -0.04 2.03 1.86 1iqoA6 PRO 16 HG3 0.02 0.06 -0.08 -0.04 2.03 2.00 1iqoA6 PRO 16 HD2 -0.03 0.14 0.06 -0.04 3.68 3.80 1iqoA6 PRO 16 HD3 0.00 0.18 -0.66 -0.04 3.65 3.14 1iqoA6 GLU 17 H -0.30 0.48 -0.62 -0.55 8.60 7.62 1iqoA6 GLU 17 HA -0.15 0.03 0.29 -0.75 4.29 3.70 1iqoA6 GLU 17 HB2 -0.20 0.04 0.08 -0.04 2.09 1.97 1iqoA6 GLU 17 HB3 -0.22 0.02 0.14 -0.04 1.99 1.89 1iqoA6 GLU 17 HG2 -0.10 0.01 -0.03 -0.04 2.34 2.18 1iqoA6 GLU 17 HG3 -0.10 0.01 -0.03 -0.04 2.34 2.17 1iqoA6 GLU 18 H -0.09 0.23 0.26 -0.55 8.60 8.46 1iqoA6 GLU 18 HA -0.03 0.05 0.37 -0.75 4.29 3.94 1iqoA6 GLU 18 HB2 -0.26 0.25 -0.08 -0.04 2.09 1.96 1iqoA6 GLU 18 HB3 0.19 -0.09 -0.21 -0.04 1.99 1.84 1iqoA6 GLU 18 HG2 0.37 -0.04 -0.08 -0.04 2.34 2.55 1iqoA6 GLU 18 HG3 0.19 -0.02 -0.22 -0.04 2.34 2.25 1iqoA6 PHE 19 H 0.11 0.32 0.08 -0.55 8.34 8.29 1iqoA6 PHE 19 HA 0.01 0.10 0.51 -0.75 4.62 4.48 1iqoA6 PHE 19 HB2 0.02 0.21 -0.01 -0.04 3.15 3.33 1iqoA6 PHE 19 HB3 0.07 -0.14 0.04 -0.04 3.06 2.98 1iqoA6 PHE 19 HD2 0.02 -0.02 0.03 -0.04 7.28 7.27 1iqoA6 PHE 19 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 1iqoA6 PHE 19 HZ 0.00 0.00 -0.04 -0.04 7.32 7.25 1iqoA6 ARG 20 H 0.40 0.17 0.21 -0.55 8.46 8.70 1iqoA6 ARG 20 HA -0.05 0.22 0.65 -0.75 4.34 4.41 1iqoA6 ARG 20 HB2 0.07 -0.07 -0.09 -0.04 1.90 1.76 1iqoA6 ARG 20 HB3 0.04 0.06 -0.01 -0.04 1.80 1.85 1iqoA6 ARG 20 HG2 -0.95 0.08 -0.33 -0.04 1.67 0.43 1iqoA6 ARG 20 HG3 -0.35 -0.02 -0.05 -0.04 1.67 1.21 1iqoA6 ARG 20 HD2 -0.15 -0.04 0.06 -0.04 3.22 3.05 1iqoA6 ARG 20 HD3 -0.10 -0.02 0.20 -0.04 3.22 3.26 1iqoA6 PRO 21 HA 0.15 0.03 0.36 -0.51 4.44 4.47 1iqoA6 PRO 21 HB2 0.06 0.02 0.21 -0.04 2.28 2.52 1iqoA6 PRO 21 HB3 0.06 0.11 0.12 -0.04 2.02 2.27 1iqoA6 PRO 21 HG2 0.06 0.04 0.09 -0.04 2.03 2.18 1iqoA6 PRO 21 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 1iqoA6 PRO 21 HD2 0.02 0.12 0.18 -0.04 3.68 3.96 1iqoA6 PRO 21 HD3 0.02 0.18 0.17 -0.04 3.65 3.97 1iqoA6 PHE 22 H 0.32 0.68 0.40 -0.55 8.34 9.18 1iqoA6 PHE 22 HA 0.15 0.19 0.54 -0.75 4.62 4.74 1iqoA6 PHE 22 HB2 0.19 0.05 0.04 -0.04 3.15 3.39 1iqoA6 PHE 22 HB3 0.08 -0.09 0.20 -0.04 3.06 3.20 1iqoA6 PHE 22 HD2 0.08 -0.02 -0.04 -0.04 7.28 7.26 1iqoA6 PHE 22 HE2 0.12 0.02 -0.04 -0.04 7.38 7.43 1iqoA6 PHE 22 HZ 0.11 0.03 -0.04 -0.04 7.32 7.38 1iqoA6 VAL 23 H 0.06 0.18 0.10 -0.55 8.24 8.03 1iqoA6 VAL 23 HA -1.01 0.10 0.33 -0.75 4.13 2.80 1iqoA6 VAL 23 HB -0.30 0.05 0.06 -0.04 2.12 1.89 1iqoA6 VAL 23 HG13 -0.34 0.02 -0.16 -0.04 0.97 0.45 1iqoA6 VAL 23 HG23 -0.38 0.00 -0.05 -0.04 0.95 0.48 1iqoA6 ASP 24 H -0.13 0.02 -1.04 -0.55 8.40 6.71 1iqoA6 ASP 24 HA -0.11 0.02 0.20 -0.75 4.63 3.98 1iqoA6 ASP 24 HB2 -0.01 0.27 -0.16 -0.04 2.71 2.77 1iqoA6 ASP 24 HB3 -0.01 0.04 -0.11 -0.04 2.70 2.58 1iqoA6 TYR 25 H -0.30 0.47 -0.56 -0.55 8.29 7.35 1iqoA6 TYR 25 HA -0.06 0.09 0.31 -0.75 4.56 4.14 1iqoA6 TYR 25 HB2 -0.11 0.01 -0.00 -0.04 3.06 2.92 1iqoA6 TYR 25 HB3 -0.16 0.07 0.06 -0.04 2.98 2.91 1iqoA6 TYR 25 HD2 -0.35 0.08 -0.25 -0.04 7.15 6.58 1iqoA6 TYR 25 HE2 -1.00 -0.03 -0.11 -0.04 6.85 5.67 1iqoA6 LYS 26 H -0.80 0.61 -0.14 -0.55 8.42 7.54 1iqoA6 LYS 26 HA 0.08 0.07 0.43 -0.75 4.32 4.15 1iqoA6 LYS 26 HB2 -0.05 -0.02 0.06 -0.04 1.87 1.82 1iqoA6 LYS 26 HB3 -0.52 -0.01 0.12 -0.04 1.79 1.34 1iqoA6 LYS 26 HG2 -0.24 -0.09 -0.09 -0.04 1.46 1.00 1iqoA6 LYS 26 HG3 -0.20 0.02 -0.20 -0.04 1.46 1.04 1iqoA6 LYS 26 HD2 0.03 0.03 -0.53 -0.04 1.69 1.18 1iqoA6 LYS 26 HD3 0.04 -0.01 -0.12 -0.04 1.68 1.55 1iqoA6 LYS 26 HE2 -0.22 -0.00 -0.22 -0.04 2.99 2.51 1iqoA6 LYS 26 HE3 0.07 0.00 -0.13 -0.04 2.99 2.89 1iqoA6 ALA 27 H -0.13 0.28 -0.44 -0.55 8.40 7.56 1iqoA6 ALA 27 HA 0.01 0.05 0.35 -0.75 4.34 4.00 1iqoA6 ALA 27 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.34 1iqoA6 GLY 28 H 0.01 0.29 -0.60 -0.55 8.43 7.58 1iqoA6 GLY 28 HA2 0.02 0.08 0.79 -0.51 4.01 4.39 1iqoA6 GLY 28 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 1iqoA6 LEU 29 H 0.04 0.22 -0.24 -0.55 8.37 7.85 1iqoA6 LEU 29 HA 0.06 0.05 0.37 -0.75 4.35 4.09 1iqoA6 LEU 29 HB2 0.09 0.01 0.15 -0.04 1.64 1.85 1iqoA6 LEU 29 HB3 0.05 -0.01 0.01 -0.04 1.64 1.65 1iqoA6 LEU 29 HG 0.03 0.01 -0.07 -0.04 1.64 1.56 1iqoA6 LEU 29 HD13 0.04 -0.01 0.01 -0.04 0.93 0.94 1iqoA6 LEU 29 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1iqoA6 GLU 30 H 0.03 -0.05 -0.77 -0.55 8.60 7.27 1iqoA6 GLU 30 HA 0.01 0.04 0.33 -0.75 4.29 3.91 1iqoA6 GLU 30 HB2 0.01 -0.05 -0.44 -0.04 2.09 1.57 1iqoA6 GLU 30 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 1iqoA6 GLU 30 HG2 0.01 0.06 0.28 -0.04 2.34 2.65 1iqoA6 GLU 30 HG3 0.01 -0.02 0.10 -0.04 2.34 2.38 1iqoA6 LYS 31 H 0.01 0.20 0.07 -0.55 8.42 8.14 1iqoA6 LYS 31 HA 0.01 0.03 0.30 -0.75 4.32 3.91 1iqoA6 LYS 31 HB2 0.01 -0.04 -0.12 -0.04 1.87 1.67 1iqoA6 LYS 31 HB3 0.01 0.22 0.14 -0.04 1.79 2.11 1iqoA6 LYS 31 HG2 0.01 -0.00 0.09 -0.04 1.46 1.52 1iqoA6 LYS 31 HG3 0.01 -0.01 0.07 -0.04 1.46 1.48 1iqoA6 LYS 31 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 1iqoA6 LYS 31 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1iqoA6 LYS 31 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1iqoA6 LYS 31 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1iqoA6 LYS 32 H 0.02 0.02 -0.11 -0.55 8.42 7.80 1iqoA6 LYS 32 HA 0.02 0.15 0.80 -0.75 4.32 4.53 1iqoA6 LYS 32 HB2 0.03 -0.21 -0.12 -0.04 1.87 1.52 1iqoA6 LYS 32 HB3 0.04 0.18 -0.10 -0.04 1.79 1.86 1iqoA6 LYS 32 HG2 0.03 0.02 -0.06 -0.04 1.46 1.41 1iqoA6 LYS 32 HG3 0.03 -0.08 -0.26 -0.04 1.46 1.11 1iqoA6 LYS 32 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.62 1iqoA6 LYS 32 HD3 0.05 0.13 -0.09 -0.04 1.68 1.73 1iqoA6 LYS 32 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 1iqoA6 LYS 32 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.96 1iqoA6 LYS 33 H 0.02 0.15 0.13 -0.55 8.42 8.17 1iqoA6 LYS 33 HA 0.02 0.07 0.52 -0.75 4.32 4.17 1iqoA6 LYS 33 HB2 0.02 0.02 0.18 -0.04 1.87 2.06 1iqoA6 LYS 33 HB3 0.02 -0.06 0.05 -0.04 1.79 1.76 1iqoA6 LYS 33 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 1iqoA6 LYS 33 HG3 0.01 -0.00 0.00 -0.04 1.46 1.43 1iqoA6 LYS 33 HD2 0.02 -0.05 -0.11 -0.04 1.69 1.51 1iqoA6 LYS 33 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 1iqoA6 LYS 33 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1iqoA6 LYS 33 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 1iqoA6 LEU 34 H 0.02 0.26 0.16 -0.55 8.37 8.26 1iqoA6 LEU 34 HA 0.02 0.06 0.91 -0.75 4.35 4.59 1iqoA6 LEU 34 HB2 0.01 -0.07 -0.03 -0.04 1.64 1.50 1iqoA6 LEU 34 HB3 0.01 0.15 -0.11 -0.04 1.64 1.65 1iqoA6 LEU 34 HG 0.01 -0.04 0.23 -0.04 1.64 1.79 1iqoA6 LEU 34 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1iqoA6 LEU 34 HD23 0.01 0.05 -0.03 -0.04 0.89 0.88 1iqoA6 SER 35 H 0.02 0.10 -0.02 -0.55 8.46 8.01 1iqoA6 SER 35 HA 0.01 0.25 0.84 -0.75 4.49 4.84 1iqoA6 SER 35 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 1iqoA6 SER 35 HB3 0.01 0.07 0.02 -0.04 3.93 3.99 1iqoA6 ASP 36 H 0.01 0.10 0.01 -0.55 8.40 7.98 1iqoA6 ASP 36 HA 0.00 -0.17 0.43 -0.75 4.63 4.14 1iqoA6 ASP 36 HB2 0.00 0.00 0.14 -0.04 2.71 2.81 1iqoA6 ASP 36 HB3 0.00 0.25 0.29 -0.04 2.70 3.20 1iqoA6 ASP 37 H 0.01 0.01 0.19 -0.55 8.40 8.06 1iqoA6 ASP 37 HA 0.01 0.14 0.52 -0.75 4.63 4.54 1iqoA6 ASP 37 HB2 0.02 -0.02 -0.36 -0.04 2.71 2.31 1iqoA6 ASP 37 HB3 0.03 0.01 -0.03 -0.04 2.70 2.67 1iqoA6 ASP 38 H 0.02 -0.08 0.18 -0.55 8.40 7.97 1iqoA6 ASP 38 HA 0.02 0.15 0.45 -0.75 4.63 4.50 1iqoA6 ASP 38 HB2 -0.03 -0.09 0.04 -0.04 2.71 2.58 1iqoA6 ASP 38 HB3 -0.23 0.10 0.01 -0.04 2.70 2.54 1iqoA6 GLU 39 H -0.17 0.23 0.25 -0.55 8.60 8.37 1iqoA6 GLU 39 HA -0.06 0.16 0.79 -0.75 4.29 4.43 1iqoA6 GLU 39 HB2 -0.04 -0.07 0.10 -0.04 2.09 2.05 1iqoA6 GLU 39 HB3 -0.02 0.13 0.11 -0.04 1.99 2.17 1iqoA6 GLU 39 HG2 -0.00 0.18 0.23 -0.04 2.34 2.71 1iqoA6 GLU 39 HG3 -0.02 -0.01 -0.28 -0.04 2.34 1.99 1iqoA6 ILE 40 H -0.00 0.35 0.16 -0.55 8.25 8.21 1iqoA6 ILE 40 HA -0.22 0.17 1.06 -0.75 4.18 4.44 1iqoA6 ILE 40 HB -0.30 -0.03 -0.04 -0.04 1.89 1.49 1iqoA6 ILE 40 HG12 -0.14 0.02 -0.29 -0.04 1.49 1.05 1iqoA6 ILE 40 HG13 -0.28 -0.01 -0.20 -0.04 1.21 0.68 1iqoA6 ILE 40 HG23 -0.25 0.00 -0.04 -0.04 0.93 0.60 1iqoA6 ILE 40 HD13 -0.41 0.00 -0.40 -0.04 0.88 0.03 1iqoA6 ALA 41 H -0.09 0.45 0.30 -0.55 8.40 8.51 1iqoA6 ALA 41 HA 0.03 0.17 1.07 -0.75 4.34 4.85 1iqoA6 ALA 41 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1iqoA6 ILE 42 H 0.08 0.54 0.27 -0.55 8.25 8.59 1iqoA6 ILE 42 HA 0.00 0.49 1.17 -0.75 4.18 5.09 1iqoA6 ILE 42 HB 0.18 0.07 0.18 -0.04 1.89 2.28 1iqoA6 ILE 42 HG12 -0.36 -0.05 -0.08 -0.04 1.49 0.95 1iqoA6 ILE 42 HG13 -0.16 0.09 -0.14 -0.04 1.21 0.96 1iqoA6 ILE 42 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.80 1iqoA6 ILE 42 HD13 -0.49 -0.00 -0.30 -0.04 0.88 0.05 1iqoA6 ILE 43 H -0.01 0.39 0.27 -0.55 8.25 8.36 1iqoA6 ILE 43 HA -0.02 0.33 1.17 -0.75 4.18 4.91 1iqoA6 ILE 43 HB -0.04 0.11 0.01 -0.04 1.89 1.92 1iqoA6 ILE 43 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.39 1iqoA6 ILE 43 HG13 -0.05 -0.02 0.09 -0.04 1.21 1.19 1iqoA6 ILE 43 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.69 1iqoA6 ILE 43 HD13 0.01 0.01 -0.14 -0.04 0.88 0.71 1iqoA6 SER 44 H -0.05 0.52 0.39 -0.55 8.46 8.78 1iqoA6 SER 44 HA -0.18 0.15 1.09 -0.75 4.49 4.81 1iqoA6 SER 44 HB2 -0.06 0.01 -0.00 -0.04 3.95 3.85 1iqoA6 SER 44 HB3 -0.05 0.02 0.21 -0.04 3.93 4.07 1iqoA6 ILE 45 H -0.12 0.15 0.24 -0.55 8.25 7.97 1iqoA6 ILE 45 HA -0.03 0.16 0.67 -0.75 4.18 4.23 1iqoA6 ILE 45 HB 0.01 0.02 0.21 -0.04 1.89 2.08 1iqoA6 ILE 45 HG12 -0.20 -0.01 -0.02 -0.04 1.49 1.22 1iqoA6 ILE 45 HG13 -0.02 -0.12 0.02 -0.04 1.21 1.05 1iqoA6 ILE 45 HG23 -0.02 0.08 -0.22 -0.04 0.93 0.73 1iqoA6 ILE 45 HD13 0.16 0.04 0.07 -0.04 0.88 1.11 1iqoA6 LYS 46 H -0.03 0.15 0.05 -0.55 8.42 8.04 1iqoA6 LYS 46 HA -0.01 0.05 0.26 -0.75 4.32 3.87 1iqoA6 LYS 46 HB2 0.01 -0.07 -0.34 -0.04 1.87 1.43 1iqoA6 LYS 46 HB3 0.01 0.09 0.19 -0.04 1.79 2.04 1iqoA6 LYS 46 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 1iqoA6 LYS 46 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1iqoA6 LYS 46 HD2 0.01 -0.03 0.19 -0.04 1.69 1.82 1iqoA6 LYS 46 HD3 0.00 0.03 0.04 -0.04 1.68 1.72 1iqoA6 LYS 46 HE2 0.01 0.01 0.04 -0.04 2.99 3.01 1iqoA6 LYS 46 HE3 0.01 0.00 0.06 -0.04 2.99 3.02 1iqoA6 GLY 47 H -0.02 -0.08 -0.46 -0.55 8.43 7.33 1iqoA6 GLY 47 HA2 0.04 0.14 0.41 -0.51 4.01 4.09 1iqoA6 GLY 47 HA3 0.05 0.04 0.32 -0.51 4.01 3.92 1iqoA6 THR 48 H 0.01 0.55 0.35 -0.55 8.28 8.64 1iqoA6 THR 48 HA 0.01 0.03 0.42 -0.75 4.39 4.10 1iqoA6 THR 48 HB 0.01 0.07 0.26 -0.04 4.32 4.62 1iqoA6 THR 48 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.15 1iqoA6 GLN 49 H 0.00 0.70 0.10 -0.55 8.47 8.73 1iqoA6 GLN 49 HA -0.02 -0.01 0.23 -0.75 4.36 3.80 1iqoA6 GLN 49 HB2 -0.03 -0.04 0.18 -0.04 2.15 2.21 1iqoA6 GLN 49 HB3 -0.02 0.21 0.24 -0.04 2.02 2.41 1iqoA6 GLN 49 HG2 -0.01 -0.13 -0.46 -0.04 2.40 1.76 1iqoA6 GLN 49 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.32 1iqoA6 GLN 49 HE21 -0.01 -0.02 -0.06 -0.04 6.97 6.85 1iqoA6 GLN 49 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.61 1iqoA6 SER 50 H -0.02 0.20 0.10 -0.55 8.46 8.19 1iqoA6 SER 50 HA -0.06 0.06 0.39 -0.75 4.49 4.12 1iqoA6 SER 50 HB2 0.01 -0.02 -0.24 -0.04 3.95 3.66 1iqoA6 SER 50 HB3 0.02 0.04 0.18 -0.04 3.93 4.13 1iqoA6 ASN 51 H -0.01 0.19 0.19 -0.55 8.53 8.35 1iqoA6 ASN 51 HA -0.22 0.14 0.98 -0.75 4.76 4.91 1iqoA6 ASN 51 HB2 -0.08 0.11 -0.13 -0.04 2.88 2.74 1iqoA6 ASN 51 HB3 -0.07 -0.06 -0.24 -0.04 2.79 2.37 1iqoA6 ASN 51 HD21 -0.05 -0.01 -0.16 -0.04 7.03 6.77 1iqoA6 ASN 51 HD22 -0.05 0.00 -0.09 -0.04 7.74 7.57 1iqoA6 HIS 52 H -0.17 0.53 0.36 -0.55 8.41 8.59 1iqoA6 HIS 52 HA 0.05 0.17 1.00 -0.75 4.63 5.09 1iqoA6 HIS 52 HB2 0.06 -0.01 0.09 -0.04 3.26 3.36 1iqoA6 HIS 52 HB3 0.13 -0.00 0.12 -0.04 3.20 3.40 1iqoA6 HIS 52 HD2 0.13 0.12 0.04 -0.04 6.97 7.21 1iqoA6 HIS 52 HE1 0.03 -0.02 -0.04 -0.04 7.75 7.67 1iqoA6 VAL 53 H 0.14 0.20 0.24 -0.55 8.24 8.27 1iqoA6 VAL 53 HA 0.01 0.44 1.11 -0.75 4.13 4.94 1iqoA6 VAL 53 HB 0.02 0.00 -0.09 -0.04 2.12 2.01 1iqoA6 VAL 53 HG13 0.07 -0.01 0.04 -0.04 0.97 1.03 1iqoA6 VAL 53 HG23 -0.09 -0.03 -0.06 -0.04 0.95 0.73 1iqoA6 LEU 54 H -0.02 0.31 0.29 -0.55 8.37 8.40 1iqoA6 LEU 54 HA 0.06 0.11 0.66 -0.75 4.35 4.43 1iqoA6 LEU 54 HB2 0.03 0.01 -0.11 -0.04 1.64 1.52 1iqoA6 LEU 54 HB3 0.04 0.03 -0.12 -0.04 1.64 1.54 1iqoA6 LEU 54 HG 0.10 0.27 -0.06 -0.04 1.64 1.90 1iqoA6 LEU 54 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 1iqoA6 LEU 54 HD23 0.09 -0.01 0.08 -0.04 0.89 1.00 1iqoA6 PHE 55 H 0.16 0.18 0.12 -0.55 8.34 8.25 1iqoA6 PHE 55 HA -0.03 0.08 0.62 -0.75 4.62 4.52 1iqoA6 PHE 55 HB2 -0.03 -0.00 0.10 -0.04 3.15 3.18 1iqoA6 PHE 55 HB3 -0.03 0.02 0.09 -0.04 3.06 3.10 1iqoA6 PHE 55 HD2 -0.03 0.01 -0.35 -0.04 7.28 6.87 1iqoA6 PHE 55 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.34 1iqoA6 PHE 55 HZ -0.01 -0.04 0.00 -0.04 7.32 7.23 1iqoA6 LEU 56 H -0.17 0.38 0.31 -0.55 8.37 8.35 1iqoA6 LEU 56 HA 0.03 -0.03 0.36 -0.75 4.35 3.96 1iqoA6 LEU 56 HB2 -0.08 0.25 0.05 -0.04 1.64 1.82 1iqoA6 LEU 56 HB3 0.01 -0.04 0.07 -0.04 1.64 1.64 1iqoA6 LEU 56 HG -0.02 0.05 -0.13 -0.04 1.64 1.50 1iqoA6 LEU 56 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.78 1iqoA6 LEU 56 HD23 -0.03 0.02 -0.23 -0.04 0.89 0.60 1iqoA6 SER 57 H 0.03 0.17 0.21 -0.55 8.46 8.33 1iqoA6 SER 57 HA 0.12 0.22 0.75 -0.75 4.49 4.82 1iqoA6 SER 57 HB2 -0.10 -0.05 0.11 -0.04 3.95 3.88 1iqoA6 SER 57 HB3 0.01 0.01 0.19 -0.04 3.93 4.10 1iqoA6 SER 58 H 0.00 0.02 -0.57 -0.55 8.46 7.37 1iqoA6 SER 58 HA -0.42 -0.02 0.29 -0.75 4.49 3.59 1iqoA6 SER 58 HB2 -0.03 0.11 -0.10 -0.04 3.95 3.89 1iqoA6 SER 58 HB3 -0.12 -0.12 -0.04 -0.04 3.93 3.61 1iqoA6 TYR 59 H -0.32 -0.13 0.08 -0.55 8.29 7.37 1iqoA6 TYR 59 HA 0.02 0.32 0.92 -0.75 4.56 5.07 1iqoA6 TYR 59 HB2 0.02 -0.15 0.07 -0.04 3.06 2.95 1iqoA6 TYR 59 HB3 0.02 0.09 0.04 -0.04 2.98 3.09 1iqoA6 TYR 59 HD2 0.03 0.13 -0.32 -0.04 7.15 6.95 1iqoA6 TYR 59 HE2 0.04 0.09 -0.04 -0.04 6.85 6.91 1iqoA6 ASN 60 H 0.05 -0.13 0.06 -0.55 8.53 7.96 1iqoA6 ASN 60 HA 0.04 0.25 0.69 -0.75 4.76 4.99 1iqoA6 ASN 60 HB2 0.09 -0.03 -0.17 -0.04 2.88 2.73 1iqoA6 ASN 60 HB3 0.05 -0.03 0.08 -0.04 2.79 2.85 1iqoA6 ASN 60 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.97 1iqoA6 ASN 60 HD22 0.03 0.02 -0.00 -0.04 7.74 7.75 1iqoA6 SER 61 H 0.03 0.10 0.02 -0.55 8.46 8.07 1iqoA6 SER 61 HA -0.02 -0.00 0.44 -0.75 4.49 4.15 1iqoA6 SER 61 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 1iqoA6 SER 61 HB3 -0.00 0.17 0.26 -0.04 3.93 4.31 1iqoA6 VAL 62 H -0.03 0.15 0.22 -0.55 8.24 8.04 1iqoA6 VAL 62 HA 0.01 0.29 0.73 -0.75 4.13 4.41 1iqoA6 VAL 62 HB 0.03 -0.08 0.18 -0.04 2.12 2.21 1iqoA6 VAL 62 HG13 0.04 0.07 -0.01 -0.04 0.97 1.03 1iqoA6 VAL 62 HG23 0.06 -0.06 -0.03 -0.04 0.95 0.88 1iqoA6 ASP 63 H 0.01 0.28 0.18 -0.55 8.40 8.33 1iqoA6 ASP 63 HA -0.00 0.10 0.43 -0.75 4.63 4.41 1iqoA6 ASP 63 HB2 0.01 0.01 0.14 -0.04 2.71 2.84 1iqoA6 ASP 63 HB3 0.01 0.07 0.02 -0.04 2.70 2.75 1iqoA6 GLU 64 H 0.02 0.08 -0.23 -0.55 8.60 7.92 1iqoA6 GLU 64 HA 0.03 0.14 0.34 -0.75 4.29 4.05 1iqoA6 GLU 64 HB2 0.07 0.01 0.07 -0.04 2.09 2.20 1iqoA6 GLU 64 HB3 0.11 -0.01 -0.06 -0.04 1.99 1.99 1iqoA6 GLU 64 HG2 0.11 0.02 0.01 -0.04 2.34 2.45 1iqoA6 GLU 64 HG3 0.07 0.03 0.02 -0.04 2.34 2.42 1iqoA6 ILE 65 H -0.05 0.18 -0.45 -0.55 8.25 7.39 1iqoA6 ILE 65 HA -0.17 0.15 0.47 -0.75 4.18 3.87 1iqoA6 ILE 65 HB -0.09 0.08 0.20 -0.04 1.89 2.04 1iqoA6 ILE 65 HG12 -0.13 -0.05 0.09 -0.04 1.49 1.36 1iqoA6 ILE 65 HG13 -0.17 -0.08 0.06 -0.04 1.21 0.98 1iqoA6 ILE 65 HG23 -0.15 0.01 -0.06 -0.04 0.93 0.68 1iqoA6 ILE 65 HD13 -0.81 0.02 -0.01 -0.04 0.88 0.04 1iqoA6 ARG 66 H -0.04 0.30 0.06 -0.55 8.46 8.24 1iqoA6 ARG 66 HA -0.03 0.04 0.40 -0.75 4.34 3.99 1iqoA6 ARG 66 HB2 -0.01 0.03 0.06 -0.04 1.90 1.93 1iqoA6 ARG 66 HB3 -0.02 0.02 0.11 -0.04 1.80 1.87 1iqoA6 ARG 66 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.64 1iqoA6 ARG 66 HG3 -0.01 0.09 0.17 -0.04 1.67 1.88 1iqoA6 ARG 66 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.14 1iqoA6 ARG 66 HD3 -0.01 -0.02 -0.42 -0.04 3.22 2.73 1iqoA6 LYS 67 H -0.01 0.48 -0.38 -0.55 8.42 7.96 1iqoA6 LYS 67 HA 0.00 0.02 0.33 -0.75 4.32 3.91 1iqoA6 LYS 67 HB2 0.01 0.08 0.10 -0.04 1.87 2.02 1iqoA6 LYS 67 HB3 0.01 -0.01 -0.07 -0.04 1.79 1.68 1iqoA6 LYS 67 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 1iqoA6 LYS 67 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 1iqoA6 LYS 67 HD2 0.01 -0.05 -0.10 -0.04 1.69 1.50 1iqoA6 LYS 67 HD3 0.01 -0.07 -0.36 -0.04 1.68 1.23 1iqoA6 LYS 67 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.87 1iqoA6 LYS 67 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1iqoA6 GLU 68 H -0.00 0.35 -0.51 -0.55 8.60 7.89 1iqoA6 GLU 68 HA 0.04 0.06 0.45 -0.75 4.29 4.08 1iqoA6 GLU 68 HB2 0.06 0.14 0.16 -0.04 2.09 2.41 1iqoA6 GLU 68 HB3 0.01 0.03 0.13 -0.04 1.99 2.11 1iqoA6 GLU 68 HG2 0.12 -0.05 0.02 -0.04 2.34 2.39 1iqoA6 GLU 68 HG3 0.26 0.03 -0.01 -0.04 2.34 2.58 1iqoA6 LEU 69 H -0.02 0.33 -0.06 -0.55 8.37 8.08 1iqoA6 LEU 69 HA -0.04 0.07 0.39 -0.75 4.35 4.02 1iqoA6 LEU 69 HB2 -0.03 0.02 0.08 -0.04 1.64 1.67 1iqoA6 LEU 69 HB3 -0.02 0.03 0.06 -0.04 1.64 1.66 1iqoA6 LEU 69 HG -0.02 0.01 -0.13 -0.04 1.64 1.46 1iqoA6 LEU 69 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 1iqoA6 LEU 69 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.73 1iqoA6 GLU 70 H -0.02 0.66 0.02 -0.55 8.60 8.72 1iqoA6 GLU 70 HA -0.01 0.02 0.31 -0.75 4.29 3.86 1iqoA6 GLU 70 HB2 -0.01 0.24 0.09 -0.04 2.09 2.37 1iqoA6 GLU 70 HB3 -0.00 0.02 -0.11 -0.04 1.99 1.86 1iqoA6 GLU 70 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1iqoA6 GLU 70 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 1iqoA6 GLU 71 H -0.01 0.28 -0.77 -0.55 8.60 7.55 1iqoA6 GLU 71 HA 0.00 -0.04 0.39 -0.75 4.29 3.89 1iqoA6 GLU 71 HB2 0.00 0.26 0.21 -0.04 2.09 2.52 1iqoA6 GLU 71 HB3 0.01 -0.12 -0.02 -0.04 1.99 1.82 1iqoA6 GLU 71 HG2 0.01 -0.13 0.06 -0.04 2.34 2.24 1iqoA6 GLU 71 HG3 0.01 0.09 0.10 -0.04 2.34 2.50 1iqoA6 ALA 72 H -0.08 0.45 -0.21 -0.55 8.40 8.01 1iqoA6 ALA 72 HA -0.19 -0.02 0.47 -0.75 4.34 3.85 1iqoA6 ALA 72 HB3 -0.74 -0.00 0.04 -0.04 1.41 0.67 1iqoA6 GLY 73 H -0.05 0.35 -0.29 -0.55 8.43 7.90 1iqoA6 GLY 73 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 1iqoA6 GLY 73 HA3 -0.00 -0.03 0.23 -0.51 4.01 3.71 1iqoA6 ALA 74 H 0.02 0.26 -0.15 -0.55 8.40 7.99 1iqoA6 ALA 74 HA 0.06 0.16 0.27 -0.75 4.34 4.08 1iqoA6 ALA 74 HB3 0.03 0.02 -0.05 -0.04 1.41 1.38 1iqoA6 LYS 75 H 0.03 0.28 -0.07 -0.55 8.42 8.11 1iqoA6 LYS 75 HA 0.02 0.20 0.87 -0.75 4.32 4.66 1iqoA6 LYS 75 HB2 0.01 0.13 0.23 -0.04 1.87 2.21 1iqoA6 LYS 75 HB3 0.02 -0.05 0.16 -0.04 1.79 1.88 1iqoA6 LYS 75 HG2 0.01 0.04 -0.03 -0.04 1.46 1.45 1iqoA6 LYS 75 HG3 0.01 -0.03 -0.11 -0.04 1.46 1.29 1iqoA6 LYS 75 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 1iqoA6 LYS 75 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 1iqoA6 LYS 75 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1iqoA6 LYS 75 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 1iqoA6 ILE 76 H 0.04 0.43 0.14 -0.55 8.25 8.31 1iqoA6 ILE 76 HA 0.03 0.22 0.70 -0.75 4.18 4.38 1iqoA6 ILE 76 HB 0.04 -0.06 0.25 -0.04 1.89 2.08 1iqoA6 ILE 76 HG12 0.04 0.04 0.07 -0.04 1.49 1.60 1iqoA6 ILE 76 HG13 0.07 0.06 -0.05 -0.04 1.21 1.25 1iqoA6 ILE 76 HG23 0.02 0.02 0.01 -0.04 0.93 0.94 1iqoA6 ILE 76 HD13 0.06 -0.03 0.02 -0.04 0.88 0.89 1iqoA6 ASN 77 H 0.05 0.27 -0.85 -0.55 8.53 7.46 1iqoA6 ASN 77 HA 0.06 0.09 0.21 -0.75 4.76 4.37 1iqoA6 ASN 77 HB2 0.03 0.00 0.22 -0.04 2.88 3.10 1iqoA6 ASN 77 HB3 0.03 0.02 -0.07 -0.04 2.79 2.73 1iqoA6 ASN 77 HD21 0.03 0.04 -0.06 -0.04 7.03 7.00 1iqoA6 ASN 77 HD22 0.02 0.03 -0.08 -0.04 7.74 7.67 1iqoA6 HIS 78 H 0.09 0.69 0.16 -0.55 8.41 8.80 1iqoA6 HIS 78 HA 0.00 -0.19 0.38 -0.75 4.63 4.06 1iqoA6 HIS 78 HB2 0.02 -0.06 -0.11 -0.04 3.26 3.07 1iqoA6 HIS 78 HB3 0.02 0.47 0.17 -0.04 3.20 3.81 1iqoA6 HIS 78 HD2 -0.06 0.16 0.13 -0.04 6.97 7.16 1iqoA6 HIS 78 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.64 1iqoA6 THR 79 H -0.08 -0.01 0.12 -0.55 8.28 7.76 1iqoA6 THR 79 HA -0.26 0.13 0.48 -0.75 4.39 3.99 1iqoA6 THR 79 HB -0.08 0.26 -0.15 -0.04 4.32 4.30 1iqoA6 THR 79 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.99 1iqoA6 THR 80 H -0.13 -0.10 0.21 -0.55 8.28 7.72 1iqoA6 THR 80 HA -0.05 0.35 0.86 -0.75 4.39 4.79 1iqoA6 THR 80 HB -0.02 0.11 0.16 -0.04 4.32 4.54 1iqoA6 THR 80 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.03 1iqoA6 LEU 81 H -0.13 0.02 0.09 -0.55 8.37 7.81 1iqoA6 LEU 81 HA -0.04 -0.00 0.30 -0.75 4.35 3.85 1iqoA6 LEU 81 HB2 -0.03 0.14 -0.44 -0.04 1.64 1.27 1iqoA6 LEU 81 HB3 -0.01 0.05 0.22 -0.04 1.64 1.85 1iqoA6 LEU 81 HG -0.04 -0.05 0.04 -0.04 1.64 1.55 1iqoA6 LEU 81 HD13 -0.06 0.02 -0.12 -0.04 0.93 0.74 1iqoA6 LEU 81 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.86 1iqoA6 LYS 82 H -0.01 -0.09 -0.42 -0.55 8.42 7.35 1iqoA6 LYS 82 HA 0.01 0.29 0.61 -0.75 4.32 4.48 1iqoA6 LYS 82 HB2 0.00 0.13 0.03 -0.04 1.87 1.99 1iqoA6 LYS 82 HB3 0.02 -0.16 0.15 -0.04 1.79 1.76 1iqoA6 LYS 82 HG2 0.01 0.03 -0.02 -0.04 1.46 1.45 1iqoA6 LYS 82 HG3 0.02 -0.01 -0.23 -0.04 1.46 1.20 1iqoA6 LYS 82 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1iqoA6 LYS 82 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 1iqoA6 LYS 82 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 1iqoA6 LYS 82 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1iqoA6 ILE 83 H 0.06 0.11 0.09 -0.55 8.25 7.96 1iqoA6 ILE 83 HA 0.05 0.16 0.36 -0.75 4.18 3.99 1iqoA6 ILE 83 HB 0.10 0.09 0.03 -0.04 1.89 2.07 1iqoA6 ILE 83 HG12 0.19 -0.03 0.07 -0.04 1.49 1.67 1iqoA6 ILE 83 HG13 0.17 -0.18 -0.02 -0.04 1.21 1.13 1iqoA6 ILE 83 HG23 0.06 0.02 0.05 -0.04 0.93 1.02 1iqoA6 ILE 83 HD13 0.15 0.04 -0.08 -0.04 0.88 0.96 1iqoA6 LEU 84 H 0.08 -0.05 -0.63 -0.55 8.37 7.23 1iqoA6 LEU 84 HA 0.11 0.08 0.52 -0.75 4.35 4.30 1iqoA6 LEU 84 HB2 0.11 -0.01 0.02 -0.04 1.64 1.73 1iqoA6 LEU 84 HB3 0.05 0.01 -0.05 -0.04 1.64 1.61 1iqoA6 LEU 84 HG 0.06 -0.05 0.09 -0.04 1.64 1.70 1iqoA6 LEU 84 HD13 0.07 0.01 0.03 -0.04 0.93 1.00 1iqoA6 LEU 84 HD23 0.03 0.05 -0.20 -0.04 0.89 0.73 1iqoA6 GLU 85 H 0.04 0.18 -0.41 -0.55 8.60 7.86 1iqoA6 GLU 85 HA 0.03 0.06 0.50 -0.75 4.29 4.13 1iqoA6 GLU 85 HB2 0.02 0.14 0.37 -0.04 2.09 2.58 1iqoA6 GLU 85 HB3 0.02 -0.03 0.04 -0.04 1.99 1.97 1iqoA6 GLU 85 HG2 0.01 -0.07 0.07 -0.04 2.34 2.31 1iqoA6 GLU 85 HG3 0.01 0.18 0.17 -0.04 2.34 2.66 1iqoA6 GLY 86 H 0.05 0.24 -0.30 -0.55 8.43 7.87 1iqoA6 GLY 86 HA2 0.02 0.16 0.64 -0.51 4.01 4.32 1iqoA6 GLY 86 HA3 0.02 -0.05 0.24 -0.51 4.01 3.71 1iqoA6 HIS 87 H 0.13 0.11 -0.28 -0.55 8.41 7.83 1iqoA6 HIS 87 HA 0.03 0.17 0.83 -0.75 4.63 4.91 1iqoA6 HIS 87 HB2 0.04 0.13 0.14 -0.04 3.26 3.53 1iqoA6 HIS 87 HB3 0.04 -0.10 0.11 -0.04 3.20 3.22 1iqoA6 HIS 87 HD2 0.05 -0.05 -0.02 -0.04 6.97 6.90 1iqoA6 HIS 87 HE1 0.11 -0.00 -0.00 -0.04 7.75 7.82 1iqoA6 LEU 88 H 0.12 0.10 0.10 -0.55 8.37 8.14 1iqoA6 LEU 88 HA -0.01 0.10 0.38 -0.75 4.35 4.07 1iqoA6 LEU 88 HB2 0.04 0.16 0.20 -0.04 1.64 2.00 1iqoA6 LEU 88 HB3 0.00 -0.02 0.10 -0.04 1.64 1.68 1iqoA6 LEU 88 HG 0.03 -0.07 0.07 -0.04 1.64 1.63 1iqoA6 LEU 88 HD13 -0.06 0.01 0.00 -0.04 0.93 0.85 1iqoA6 LEU 88 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84