============================================================================= 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 -7.807 17.538 -6.278 -99.200 -91.000 PHE 10 1.000 6.457 1.262 -6.760 -99.200 -91.000 PHE 19 1.000 17.766 7.522 -5.481 -99.200 -91.000 PHE 22 1.000 7.518 3.730 2.177 -99.200 -91.000 TYR 25 0.840 8.777 -5.073 3.008 -99.200 -91.000 HIS 52 0.900 -5.580 0.924 1.145 -99.200 -91.000 PHE 55 1.000 5.151 -9.447 -5.480 -99.200 -91.000 TYR 59 0.840 -3.229 -6.161 -12.100 -99.200 -91.000 HIS 78 0.900 -7.183 -4.865 -0.112 -99.200 -91.000 HIS 87 0.900 -6.719 -13.417 -6.963 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA12 LEU 1 HA 0.07 -0.10 0.20 -0.75 4.35 3.76 1iqoA12 LEU 1 HB2 0.04 -0.01 0.05 -0.04 1.64 1.67 1iqoA12 LEU 1 HB3 0.05 0.00 0.10 -0.04 1.64 1.76 1iqoA12 LEU 1 HG 0.10 0.03 -0.24 -0.04 1.64 1.49 1iqoA12 LEU 1 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.90 1iqoA12 LEU 1 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 1iqoA12 PHE 2 H 0.13 0.07 0.06 -0.55 8.34 8.05 1iqoA12 PHE 2 HA 0.00 -0.02 0.35 -0.75 4.62 4.20 1iqoA12 PHE 2 HB2 0.00 -0.06 -0.08 -0.04 3.15 2.98 1iqoA12 PHE 2 HB3 -0.00 0.24 0.07 -0.04 3.06 3.33 1iqoA12 PHE 2 HD2 0.00 0.00 0.04 -0.04 7.28 7.28 1iqoA12 PHE 2 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 1iqoA12 PHE 2 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.23 1iqoA12 ILE 3 H -0.08 0.03 0.03 -0.55 8.25 7.68 1iqoA12 ILE 3 HA -0.13 0.09 0.41 -0.75 4.18 3.80 1iqoA12 ILE 3 HB -0.10 -0.04 0.09 -0.04 1.89 1.81 1iqoA12 ILE 3 HG12 -0.03 -0.07 0.03 -0.04 1.49 1.38 1iqoA12 ILE 3 HG13 -0.03 0.01 0.02 -0.04 1.21 1.17 1iqoA12 ILE 3 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.70 1iqoA12 ILE 3 HD13 -0.02 0.04 -0.08 -0.04 0.88 0.78 1iqoA12 ALA 4 H -0.18 0.16 0.17 -0.55 8.40 8.00 1iqoA12 ALA 4 HA -0.35 0.11 0.63 -0.75 4.34 3.97 1iqoA12 ALA 4 HB3 -0.13 0.02 0.13 -0.04 1.41 1.40 1iqoA12 THR 5 H -0.16 0.29 0.10 -0.55 8.28 7.97 1iqoA12 THR 5 HA -0.07 0.24 0.84 -0.75 4.39 4.65 1iqoA12 THR 5 HB -0.04 -0.03 0.00 -0.04 4.32 4.21 1iqoA12 THR 5 HG23 -0.06 -0.01 -0.17 -0.04 1.22 0.94 1iqoA12 LEU 6 H -0.05 0.57 0.14 -0.55 8.37 8.48 1iqoA12 LEU 6 HA -0.01 0.15 0.93 -0.75 4.35 4.67 1iqoA12 LEU 6 HB2 0.01 -0.03 0.04 -0.04 1.64 1.61 1iqoA12 LEU 6 HB3 -0.01 0.01 -0.02 -0.04 1.64 1.58 1iqoA12 LEU 6 HG -0.03 0.16 0.25 -0.04 1.64 1.99 1iqoA12 LEU 6 HD13 0.00 -0.02 0.01 -0.04 0.93 0.89 1iqoA12 LEU 6 HD23 -0.04 0.03 -0.21 -0.04 0.89 0.63 1iqoA12 LYS 7 H 0.00 0.25 0.05 -0.55 8.42 8.18 1iqoA12 LYS 7 HA -0.00 0.29 1.08 -0.75 4.32 4.93 1iqoA12 LYS 7 HB2 0.01 -0.01 0.11 -0.04 1.87 1.94 1iqoA12 LYS 7 HB3 -0.00 -0.00 -0.05 -0.04 1.79 1.69 1iqoA12 LYS 7 HG2 -0.01 0.00 -0.12 -0.04 1.46 1.29 1iqoA12 LYS 7 HG3 -0.02 -0.05 -0.40 -0.04 1.46 0.95 1iqoA12 LYS 7 HD2 -0.01 0.01 -0.13 -0.04 1.69 1.52 1iqoA12 LYS 7 HD3 -0.00 0.05 -0.04 -0.04 1.68 1.65 1iqoA12 LYS 7 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.88 1iqoA12 LYS 7 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1iqoA12 GLY 8 H 0.04 0.44 0.25 -0.55 8.43 8.61 1iqoA12 GLY 8 HA2 0.08 0.16 0.96 -0.51 4.01 4.70 1iqoA12 GLY 8 HA3 0.15 0.04 0.29 -0.51 4.01 3.98 1iqoA12 ILE 9 H 0.09 0.21 0.15 -0.55 8.25 8.15 1iqoA12 ILE 9 HA 0.05 0.06 0.76 -0.75 4.18 4.29 1iqoA12 ILE 9 HB 0.06 0.02 0.14 -0.04 1.89 2.07 1iqoA12 ILE 9 HG12 0.02 -0.01 -0.15 -0.04 1.49 1.32 1iqoA12 ILE 9 HG13 0.05 0.00 -0.05 -0.04 1.21 1.18 1iqoA12 ILE 9 HG23 0.05 0.01 -0.24 -0.04 0.93 0.71 1iqoA12 ILE 9 HD13 -0.05 -0.00 -0.10 -0.04 0.88 0.69 1iqoA12 PHE 10 H 0.19 0.39 0.20 -0.55 8.34 8.57 1iqoA12 PHE 10 HA -0.01 0.13 0.59 -0.75 4.62 4.58 1iqoA12 PHE 10 HB2 -0.05 0.04 0.32 -0.04 3.15 3.42 1iqoA12 PHE 10 HB3 -0.02 0.04 -0.07 -0.04 3.06 2.97 1iqoA12 PHE 10 HD2 0.01 -0.08 -0.24 -0.04 7.28 6.93 1iqoA12 PHE 10 HE2 0.05 -0.10 -0.06 -0.04 7.38 7.23 1iqoA12 PHE 10 HZ 0.08 -0.02 -0.06 -0.04 7.32 7.28 1iqoA12 THR 11 H 0.03 0.26 0.25 -0.55 8.28 8.28 1iqoA12 THR 11 HA 0.03 0.04 0.70 -0.75 4.39 4.41 1iqoA12 THR 11 HB 0.01 0.01 0.06 -0.04 4.32 4.36 1iqoA12 THR 11 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.14 1iqoA12 LEU 12 H 0.01 0.31 0.22 -0.55 8.37 8.37 1iqoA12 LEU 12 HA 0.01 0.22 0.42 -0.75 4.35 4.24 1iqoA12 LEU 12 HB2 -0.00 -0.15 0.11 -0.04 1.64 1.55 1iqoA12 LEU 12 HB3 0.00 0.05 0.22 -0.04 1.64 1.88 1iqoA12 LEU 12 HG 0.00 -0.04 -0.62 -0.04 1.64 0.94 1iqoA12 LEU 12 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1iqoA12 LEU 12 HD23 0.01 0.03 0.04 -0.04 0.89 0.93 1iqoA12 LYS 13 H 0.02 0.22 0.01 -0.55 8.42 8.12 1iqoA12 LYS 13 HA 0.03 0.02 0.10 -0.75 4.32 3.72 1iqoA12 LYS 13 HB2 0.01 0.04 -0.07 -0.04 1.87 1.82 1iqoA12 LYS 13 HB3 0.04 -0.01 0.01 -0.04 1.79 1.79 1iqoA12 LYS 13 HG2 0.02 0.04 -0.09 -0.04 1.46 1.39 1iqoA12 LYS 13 HG3 0.00 0.02 -0.16 -0.04 1.46 1.29 1iqoA12 LYS 13 HD2 0.01 -0.11 -0.11 -0.04 1.69 1.44 1iqoA12 LYS 13 HD3 0.00 0.05 -0.10 -0.04 1.68 1.59 1iqoA12 LYS 13 HE2 0.02 0.08 -0.04 -0.04 2.99 3.02 1iqoA12 LYS 13 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1iqoA12 ASP 14 H -0.01 -0.05 -0.73 -0.55 8.40 7.06 1iqoA12 ASP 14 HA -0.04 0.00 0.31 -0.75 4.63 4.15 1iqoA12 ASP 14 HB2 -0.01 -0.09 0.03 -0.04 2.71 2.60 1iqoA12 ASP 14 HB3 -0.02 0.10 -0.01 -0.04 2.70 2.73 1iqoA12 LEU 15 H -0.04 0.67 -0.16 -0.55 8.37 8.29 1iqoA12 LEU 15 HA -0.07 0.17 0.75 -0.75 4.35 4.44 1iqoA12 LEU 15 HB2 -0.04 0.39 0.28 -0.04 1.64 2.22 1iqoA12 LEU 15 HB3 -0.09 -0.19 0.21 -0.04 1.64 1.54 1iqoA12 LEU 15 HG -0.04 0.01 -0.01 -0.04 1.64 1.56 1iqoA12 LEU 15 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.69 1iqoA12 LEU 15 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.87 1iqoA12 PRO 16 HA -0.28 0.01 0.25 -0.51 4.44 3.91 1iqoA12 PRO 16 HB2 -0.14 -0.20 -0.07 -0.04 2.28 1.83 1iqoA12 PRO 16 HB3 -0.11 0.02 0.07 -0.04 2.02 1.95 1iqoA12 PRO 16 HG2 -0.12 -0.15 -0.10 -0.04 2.03 1.61 1iqoA12 PRO 16 HG3 -0.18 0.09 0.11 -0.04 2.03 2.01 1iqoA12 PRO 16 HD2 -0.09 0.08 0.13 -0.04 3.68 3.75 1iqoA12 PRO 16 HD3 -0.10 0.36 -0.30 -0.04 3.65 3.56 1iqoA12 GLU 17 H -0.52 0.80 -0.24 -0.55 8.60 8.09 1iqoA12 GLU 17 HA -0.37 0.05 0.28 -0.75 4.29 3.49 1iqoA12 GLU 17 HB2 -1.21 -0.08 -0.33 -0.04 2.09 0.43 1iqoA12 GLU 17 HB3 -0.19 -0.06 0.15 -0.04 1.99 1.85 1iqoA12 GLU 17 HG2 -0.05 0.01 -0.05 -0.04 2.34 2.21 1iqoA12 GLU 17 HG3 0.32 -0.04 -0.06 -0.04 2.34 2.52 1iqoA12 GLU 18 H -0.10 0.40 0.37 -0.55 8.60 8.73 1iqoA12 GLU 18 HA 0.00 0.21 0.84 -0.75 4.29 4.58 1iqoA12 GLU 18 HB2 0.01 -0.03 -0.12 -0.04 2.09 1.90 1iqoA12 GLU 18 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 1iqoA12 GLU 18 HG2 0.01 0.04 0.09 -0.04 2.34 2.44 1iqoA12 GLU 18 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28 1iqoA12 PHE 19 H 0.03 0.11 0.06 -0.55 8.34 7.99 1iqoA12 PHE 19 HA -0.06 0.12 0.46 -0.75 4.62 4.39 1iqoA12 PHE 19 HB2 -0.04 0.09 -0.34 -0.04 3.15 2.81 1iqoA12 PHE 19 HB3 -0.05 -0.12 0.09 -0.04 3.06 2.94 1iqoA12 PHE 19 HD2 -0.04 0.07 0.07 -0.04 7.28 7.33 1iqoA12 PHE 19 HE2 -0.02 -0.02 0.00 -0.04 7.38 7.30 1iqoA12 PHE 19 HZ -0.02 -0.02 0.00 -0.04 7.32 7.24 1iqoA12 ARG 20 H 0.12 0.14 0.13 -0.55 8.46 8.29 1iqoA12 ARG 20 HA -0.11 0.26 1.03 -0.75 4.34 4.76 1iqoA12 ARG 20 HB2 0.05 -0.05 0.06 -0.04 1.90 1.91 1iqoA12 ARG 20 HB3 -0.09 0.00 0.08 -0.04 1.80 1.76 1iqoA12 ARG 20 HG2 -0.06 -0.03 -0.00 -0.04 1.67 1.54 1iqoA12 ARG 20 HG3 -0.09 0.03 0.05 -0.04 1.67 1.62 1iqoA12 ARG 20 HD2 -0.24 0.24 0.03 -0.04 3.22 3.21 1iqoA12 ARG 20 HD3 -0.27 -0.06 -0.14 -0.04 3.22 2.72 1iqoA12 PRO 21 HA 0.06 0.18 0.61 -0.51 4.44 4.77 1iqoA12 PRO 21 HB2 0.41 -0.24 0.06 -0.04 2.28 2.47 1iqoA12 PRO 21 HB3 0.21 0.12 -0.05 -0.04 2.02 2.27 1iqoA12 PRO 21 HG2 0.12 -0.15 -0.05 -0.04 2.03 1.91 1iqoA12 PRO 21 HG3 0.02 0.12 -0.02 -0.04 2.03 2.10 1iqoA12 PRO 21 HD2 -0.03 0.07 0.19 -0.04 3.68 3.87 1iqoA12 PRO 21 HD3 -0.07 0.36 0.15 -0.04 3.65 4.05 1iqoA12 PHE 22 H 0.39 0.14 0.16 -0.55 8.34 8.49 1iqoA12 PHE 22 HA -0.01 0.25 0.72 -0.75 4.62 4.83 1iqoA12 PHE 22 HB2 0.01 -0.02 0.09 -0.04 3.15 3.18 1iqoA12 PHE 22 HB3 -0.10 0.05 0.06 -0.04 3.06 3.03 1iqoA12 PHE 22 HD2 -0.00 -0.04 0.04 -0.04 7.28 7.24 1iqoA12 PHE 22 HE2 0.01 0.02 -0.00 -0.04 7.38 7.37 1iqoA12 PHE 22 HZ 0.01 0.03 -0.01 -0.04 7.32 7.30 1iqoA12 VAL 23 H 0.30 0.06 0.03 -0.55 8.24 8.08 1iqoA12 VAL 23 HA 0.50 0.16 0.44 -0.75 4.13 4.48 1iqoA12 VAL 23 HB 0.21 0.03 -0.00 -0.04 2.12 2.31 1iqoA12 VAL 23 HG13 0.09 0.02 -0.05 -0.04 0.97 0.99 1iqoA12 VAL 23 HG23 0.26 0.02 -0.09 -0.04 0.95 1.09 1iqoA12 ASP 24 H 0.21 0.10 -0.68 -0.55 8.40 7.48 1iqoA12 ASP 24 HA 0.12 0.05 0.26 -0.75 4.63 4.32 1iqoA12 ASP 24 HB2 0.05 0.04 -0.02 -0.04 2.71 2.73 1iqoA12 ASP 24 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 1iqoA12 TYR 25 H 0.43 0.29 -0.49 -0.55 8.29 7.97 1iqoA12 TYR 25 HA 0.02 0.07 0.27 -0.75 4.56 4.17 1iqoA12 TYR 25 HB2 0.03 0.03 0.02 -0.04 3.06 3.10 1iqoA12 TYR 25 HB3 0.04 0.05 0.06 -0.04 2.98 3.08 1iqoA12 TYR 25 HD2 0.05 -0.12 -0.05 -0.04 7.15 6.99 1iqoA12 TYR 25 HE2 0.05 -0.05 -0.02 -0.04 6.85 6.78 1iqoA12 LYS 26 H 0.08 0.52 -0.47 -0.55 8.42 7.99 1iqoA12 LYS 26 HA -0.49 0.05 0.43 -0.75 4.32 3.55 1iqoA12 LYS 26 HB2 -0.04 0.04 0.17 -0.04 1.87 1.99 1iqoA12 LYS 26 HB3 0.07 -0.01 -0.03 -0.04 1.79 1.78 1iqoA12 LYS 26 HG2 -0.23 0.01 0.03 -0.04 1.46 1.22 1iqoA12 LYS 26 HG3 -0.33 -0.00 0.03 -0.04 1.46 1.11 1iqoA12 LYS 26 HD2 0.37 -0.01 -0.03 -0.04 1.69 1.98 1iqoA12 LYS 26 HD3 -0.22 0.01 -0.01 -0.04 1.68 1.42 1iqoA12 LYS 26 HE2 0.05 0.02 -0.02 -0.04 2.99 3.01 1iqoA12 LYS 26 HE3 0.15 0.00 0.00 -0.04 2.99 3.10 1iqoA12 ALA 27 H 0.04 0.35 -0.22 -0.55 8.40 8.02 1iqoA12 ALA 27 HA 0.03 0.09 0.39 -0.75 4.34 4.10 1iqoA12 ALA 27 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 1iqoA12 GLY 28 H -0.01 0.32 -0.52 -0.55 8.43 7.67 1iqoA12 GLY 28 HA2 -0.01 -0.01 0.90 -0.51 4.01 4.37 1iqoA12 GLY 28 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 1iqoA12 LEU 29 H -0.09 0.28 -0.26 -0.55 8.37 7.76 1iqoA12 LEU 29 HA -0.05 0.09 0.57 -0.75 4.35 4.21 1iqoA12 LEU 29 HB2 -0.30 0.06 0.22 -0.04 1.64 1.58 1iqoA12 LEU 29 HB3 -0.17 -0.01 -0.00 -0.04 1.64 1.41 1iqoA12 LEU 29 HG -0.34 -0.06 -0.03 -0.04 1.64 1.17 1iqoA12 LEU 29 HD13 -0.05 -0.01 0.08 -0.04 0.93 0.91 1iqoA12 LEU 29 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 1iqoA12 GLU 30 H -0.05 -0.11 -0.37 -0.55 8.60 7.52 1iqoA12 GLU 30 HA -0.03 0.10 0.28 -0.75 4.29 3.89 1iqoA12 GLU 30 HB2 -0.04 -0.01 0.15 -0.04 2.09 2.15 1iqoA12 GLU 30 HB3 -0.05 0.25 0.09 -0.04 1.99 2.24 1iqoA12 GLU 30 HG2 -0.08 -0.11 -0.29 -0.04 2.34 1.82 1iqoA12 GLU 30 HG3 -0.06 0.03 -0.09 -0.04 2.34 2.18 1iqoA12 LYS 31 H -0.02 0.14 -0.02 -0.55 8.42 7.96 1iqoA12 LYS 31 HA -0.01 -0.00 0.37 -0.75 4.32 3.92 1iqoA12 LYS 31 HB2 -0.01 -0.03 -0.29 -0.04 1.87 1.49 1iqoA12 LYS 31 HB3 -0.02 0.15 0.28 -0.04 1.79 2.15 1iqoA12 LYS 31 HG2 -0.01 -0.05 0.10 -0.04 1.46 1.46 1iqoA12 LYS 31 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1iqoA12 LYS 31 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1iqoA12 LYS 31 HD3 -0.01 0.02 0.00 -0.04 1.68 1.66 1iqoA12 LYS 31 HE2 -0.01 0.06 0.06 -0.04 2.99 3.06 1iqoA12 LYS 31 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 1iqoA12 LYS 32 H -0.03 0.01 -0.08 -0.55 8.42 7.76 1iqoA12 LYS 32 HA -0.03 0.10 0.37 -0.75 4.32 4.00 1iqoA12 LYS 32 HB2 -0.06 -0.06 0.05 -0.04 1.87 1.76 1iqoA12 LYS 32 HB3 -0.01 0.21 0.16 -0.04 1.79 2.10 1iqoA12 LYS 32 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.37 1iqoA12 LYS 32 HG3 0.01 -0.00 0.10 -0.04 1.46 1.53 1iqoA12 LYS 32 HD2 -0.04 0.00 0.11 -0.04 1.69 1.72 1iqoA12 LYS 32 HD3 -0.08 0.00 0.01 -0.04 1.68 1.57 1iqoA12 LYS 32 HE2 -0.08 -0.04 0.02 -0.04 2.99 2.85 1iqoA12 LYS 32 HE3 -0.14 -0.00 0.01 -0.04 2.99 2.82 1iqoA12 LYS 33 H -0.01 -0.10 -0.47 -0.55 8.42 7.29 1iqoA12 LYS 33 HA 0.00 -0.04 0.28 -0.75 4.32 3.81 1iqoA12 LYS 33 HB2 -0.00 0.09 -0.36 -0.04 1.87 1.56 1iqoA12 LYS 33 HB3 0.01 0.10 0.10 -0.04 1.79 1.95 1iqoA12 LYS 33 HG2 0.01 -0.00 0.00 -0.04 1.46 1.42 1iqoA12 LYS 33 HG3 0.00 -0.06 0.08 -0.04 1.46 1.44 1iqoA12 LYS 33 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1iqoA12 LYS 33 HD3 -0.00 0.07 -0.04 -0.04 1.68 1.67 1iqoA12 LYS 33 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 1iqoA12 LYS 33 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1iqoA12 LEU 34 H 0.01 0.13 0.08 -0.55 8.37 8.04 1iqoA12 LEU 34 HA 0.01 0.09 0.52 -0.75 4.35 4.22 1iqoA12 LEU 34 HB2 0.00 0.01 0.22 -0.04 1.64 1.83 1iqoA12 LEU 34 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 1iqoA12 LEU 34 HG -0.00 0.03 0.02 -0.04 1.64 1.64 1iqoA12 LEU 34 HD13 0.00 0.02 -0.08 -0.04 0.93 0.83 1iqoA12 LEU 34 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1iqoA12 SER 35 H 0.03 0.36 0.16 -0.55 8.46 8.46 1iqoA12 SER 35 HA 0.03 0.14 0.68 -0.75 4.49 4.58 1iqoA12 SER 35 HB2 0.05 -0.10 0.14 -0.04 3.95 3.99 1iqoA12 SER 35 HB3 0.05 0.16 0.07 -0.04 3.93 4.16 1iqoA12 ASP 36 H 0.01 0.43 0.14 -0.55 8.40 8.44 1iqoA12 ASP 36 HA 0.01 -0.03 0.38 -0.75 4.63 4.24 1iqoA12 ASP 36 HB2 0.00 0.03 0.08 -0.04 2.71 2.79 1iqoA12 ASP 36 HB3 0.00 0.03 0.10 -0.04 2.70 2.79 1iqoA12 ASP 37 H 0.02 0.01 -0.45 -0.55 8.40 7.43 1iqoA12 ASP 37 HA 0.01 0.19 0.74 -0.75 4.63 4.82 1iqoA12 ASP 37 HB2 0.01 -0.06 0.03 -0.04 2.71 2.65 1iqoA12 ASP 37 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 1iqoA12 ASP 38 H 0.02 0.42 -0.28 -0.55 8.40 8.00 1iqoA12 ASP 38 HA -0.01 0.18 0.71 -0.75 4.63 4.76 1iqoA12 ASP 38 HB2 0.05 0.16 0.24 -0.04 2.71 3.11 1iqoA12 ASP 38 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.65 1iqoA12 GLU 39 H -0.25 0.30 0.29 -0.55 8.60 8.40 1iqoA12 GLU 39 HA -0.07 0.24 0.79 -0.75 4.29 4.49 1iqoA12 GLU 39 HB2 -0.10 -0.03 -0.00 -0.04 2.09 1.92 1iqoA12 GLU 39 HB3 -0.07 -0.05 0.03 -0.04 1.99 1.85 1iqoA12 GLU 39 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.35 1iqoA12 GLU 39 HG3 -0.03 0.08 -0.76 -0.04 2.34 1.59 1iqoA12 ILE 40 H -0.08 0.43 0.19 -0.55 8.25 8.24 1iqoA12 ILE 40 HA -0.38 0.06 0.89 -0.75 4.18 4.00 1iqoA12 ILE 40 HB -0.17 -0.04 0.04 -0.04 1.89 1.68 1iqoA12 ILE 40 HG12 -0.75 0.12 -0.11 -0.04 1.49 0.70 1iqoA12 ILE 40 HG13 -0.23 -0.09 -0.68 -0.04 1.21 0.16 1iqoA12 ILE 40 HG23 -0.14 0.01 -0.18 -0.04 0.93 0.57 1iqoA12 ILE 40 HD13 0.15 -0.01 -0.15 -0.04 0.88 0.83 1iqoA12 ALA 41 H -0.26 0.41 0.25 -0.55 8.40 8.25 1iqoA12 ALA 41 HA -0.19 0.09 0.76 -0.75 4.34 4.25 1iqoA12 ALA 41 HB3 -0.23 0.02 0.04 -0.04 1.41 1.21 1iqoA12 ILE 42 H -0.22 0.48 0.30 -0.55 8.25 8.26 1iqoA12 ILE 42 HA -0.17 0.15 1.02 -0.75 4.18 4.43 1iqoA12 ILE 42 HB -0.20 0.01 0.22 -0.04 1.89 1.88 1iqoA12 ILE 42 HG12 -1.14 0.11 -0.13 -0.04 1.49 0.29 1iqoA12 ILE 42 HG13 -1.24 -0.06 -0.03 -0.04 1.21 -0.16 1iqoA12 ILE 42 HG23 -0.08 -0.00 -0.15 -0.04 0.93 0.65 1iqoA12 ILE 42 HD13 -0.32 0.01 -0.18 -0.04 0.88 0.34 1iqoA12 ILE 43 H -0.05 0.75 0.26 -0.55 8.25 8.66 1iqoA12 ILE 43 HA -0.04 0.09 0.86 -0.75 4.18 4.34 1iqoA12 ILE 43 HB 0.04 -0.00 0.22 -0.04 1.89 2.10 1iqoA12 ILE 43 HG12 -0.01 0.01 -0.16 -0.04 1.49 1.29 1iqoA12 ILE 43 HG13 0.03 0.04 -0.15 -0.04 1.21 1.09 1iqoA12 ILE 43 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 1iqoA12 ILE 43 HD13 -0.02 -0.00 -0.25 -0.04 0.88 0.57 1iqoA12 SER 44 H -0.04 0.48 0.21 -0.55 8.46 8.56 1iqoA12 SER 44 HA -0.11 0.05 0.87 -0.75 4.49 4.55 1iqoA12 SER 44 HB2 -0.03 -0.06 0.06 -0.04 3.95 3.87 1iqoA12 SER 44 HB3 -0.02 0.22 0.32 -0.04 3.93 4.40 1iqoA12 ILE 45 H -0.19 0.32 0.27 -0.55 8.25 8.10 1iqoA12 ILE 45 HA -0.09 0.25 0.68 -0.75 4.18 4.27 1iqoA12 ILE 45 HB -0.07 -0.17 0.18 -0.04 1.89 1.79 1iqoA12 ILE 45 HG12 -0.24 -0.01 -0.13 -0.04 1.49 1.06 1iqoA12 ILE 45 HG13 -0.25 -0.06 -0.28 -0.04 1.21 0.58 1iqoA12 ILE 45 HG23 -0.06 0.04 -0.26 -0.04 0.93 0.61 1iqoA12 ILE 45 HD13 0.04 0.01 0.06 -0.04 0.88 0.96 1iqoA12 LYS 46 H -0.07 0.15 0.15 -0.55 8.42 8.09 1iqoA12 LYS 46 HA -0.05 0.06 0.43 -0.75 4.32 4.01 1iqoA12 LYS 46 HB2 -0.03 0.07 0.23 -0.04 1.87 2.11 1iqoA12 LYS 46 HB3 -0.01 -0.12 0.20 -0.04 1.79 1.82 1iqoA12 LYS 46 HG2 -0.02 -0.02 0.10 -0.04 1.46 1.47 1iqoA12 LYS 46 HG3 -0.02 0.06 0.09 -0.04 1.46 1.55 1iqoA12 LYS 46 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.65 1iqoA12 LYS 46 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1iqoA12 LYS 46 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 1iqoA12 LYS 46 HE3 -0.01 0.04 0.03 -0.04 2.99 3.01 1iqoA12 GLY 47 H -0.01 0.11 0.03 -0.55 8.43 8.02 1iqoA12 GLY 47 HA2 0.14 -0.01 0.26 -0.51 4.01 3.89 1iqoA12 GLY 47 HA3 -0.07 0.13 0.21 -0.51 4.01 3.76 1iqoA12 THR 48 H 0.01 -0.05 -0.39 -0.55 8.28 7.30 1iqoA12 THR 48 HA 0.00 -0.04 0.25 -0.75 4.39 3.85 1iqoA12 THR 48 HB 0.01 0.04 0.21 -0.04 4.32 4.53 1iqoA12 THR 48 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 1iqoA12 GLN 49 H -0.03 0.11 -0.09 -0.55 8.47 7.92 1iqoA12 GLN 49 HA -0.04 -0.02 0.38 -0.75 4.36 3.92 1iqoA12 GLN 49 HB2 -0.01 -0.11 -0.14 -0.04 2.15 1.84 1iqoA12 GLN 49 HB3 -0.02 0.21 0.32 -0.04 2.02 2.49 1iqoA12 GLN 49 HG2 -0.03 0.00 0.06 -0.04 2.40 2.40 1iqoA12 GLN 49 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.35 1iqoA12 GLN 49 HE21 -0.02 0.02 0.08 -0.04 6.97 7.02 1iqoA12 GLN 49 HE22 -0.01 -0.03 0.04 -0.04 7.69 7.64 1iqoA12 SER 50 H -0.08 0.51 0.16 -0.55 8.46 8.50 1iqoA12 SER 50 HA -0.10 -0.03 0.40 -0.75 4.49 4.00 1iqoA12 SER 50 HB2 -0.03 0.28 -0.38 -0.04 3.95 3.78 1iqoA12 SER 50 HB3 -0.03 -0.02 -0.14 -0.04 3.93 3.70 1iqoA12 ASN 51 H -0.14 0.16 0.17 -0.55 8.53 8.17 1iqoA12 ASN 51 HA -0.26 0.17 1.11 -0.75 4.76 5.02 1iqoA12 ASN 51 HB2 -0.11 0.05 -0.16 -0.04 2.88 2.61 1iqoA12 ASN 51 HB3 -0.12 -0.00 -0.02 -0.04 2.79 2.60 1iqoA12 ASN 51 HD21 -0.18 0.00 -0.03 -0.04 7.03 6.78 1iqoA12 ASN 51 HD22 -0.40 0.01 0.03 -0.04 7.74 7.33 1iqoA12 HIS 52 H -0.26 0.51 0.31 -0.55 8.41 8.41 1iqoA12 HIS 52 HA -0.01 0.08 0.78 -0.75 4.63 4.72 1iqoA12 HIS 52 HB2 0.02 0.02 0.17 -0.04 3.26 3.44 1iqoA12 HIS 52 HB3 0.12 -0.02 0.06 -0.04 3.20 3.30 1iqoA12 HIS 52 HD2 0.01 0.05 -0.21 -0.04 6.97 6.77 1iqoA12 HIS 52 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.68 1iqoA12 VAL 53 H 0.06 0.19 0.24 -0.55 8.24 8.18 1iqoA12 VAL 53 HA -0.05 0.21 1.04 -0.75 4.13 4.58 1iqoA12 VAL 53 HB -0.03 0.01 -0.03 -0.04 2.12 2.03 1iqoA12 VAL 53 HG13 0.03 -0.01 0.05 -0.04 0.97 1.00 1iqoA12 VAL 53 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.79 1iqoA12 LEU 54 H -0.08 0.62 0.25 -0.55 8.37 8.62 1iqoA12 LEU 54 HA -0.01 0.11 0.85 -0.75 4.35 4.55 1iqoA12 LEU 54 HB2 -0.06 0.01 0.04 -0.04 1.64 1.58 1iqoA12 LEU 54 HB3 -0.06 0.03 -0.05 -0.04 1.64 1.51 1iqoA12 LEU 54 HG 0.02 0.18 -0.32 -0.04 1.64 1.48 1iqoA12 LEU 54 HD13 0.15 -0.01 -0.14 -0.04 0.93 0.89 1iqoA12 LEU 54 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1iqoA12 PHE 55 H 0.11 0.17 0.14 -0.55 8.34 8.20 1iqoA12 PHE 55 HA -0.08 0.05 0.67 -0.75 4.62 4.51 1iqoA12 PHE 55 HB2 -0.06 -0.01 0.12 -0.04 3.15 3.16 1iqoA12 PHE 55 HB3 -0.06 0.04 0.07 -0.04 3.06 3.06 1iqoA12 PHE 55 HD2 -0.04 -0.07 -0.19 -0.04 7.28 6.94 1iqoA12 PHE 55 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.26 1iqoA12 PHE 55 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 1iqoA12 LEU 56 H -0.58 0.40 0.30 -0.55 8.37 7.93 1iqoA12 LEU 56 HA -0.08 0.08 0.85 -0.75 4.35 4.45 1iqoA12 LEU 56 HB2 -0.25 0.10 0.07 -0.04 1.64 1.52 1iqoA12 LEU 56 HB3 -0.04 -0.06 -0.01 -0.04 1.64 1.49 1iqoA12 LEU 56 HG -0.63 -0.02 -0.02 -0.04 1.64 0.93 1iqoA12 LEU 56 HD13 -0.36 -0.00 -0.13 -0.04 0.93 0.40 1iqoA12 LEU 56 HD23 -0.29 -0.01 -0.09 -0.04 0.89 0.46 1iqoA12 SER 57 H 0.06 0.17 0.18 -0.55 8.46 8.32 1iqoA12 SER 57 HA 0.15 0.21 0.81 -0.75 4.49 4.90 1iqoA12 SER 57 HB2 0.13 0.03 0.02 -0.04 3.95 4.08 1iqoA12 SER 57 HB3 0.05 0.00 0.07 -0.04 3.93 4.01 1iqoA12 SER 58 H 0.08 -0.02 0.08 -0.55 8.46 8.05 1iqoA12 SER 58 HA 0.06 0.28 0.75 -0.75 4.49 4.82 1iqoA12 SER 58 HB2 0.06 -0.05 0.02 -0.04 3.95 3.93 1iqoA12 SER 58 HB3 0.05 0.01 0.20 -0.04 3.93 4.15 1iqoA12 TYR 59 H 0.16 0.01 -0.16 -0.55 8.29 7.75 1iqoA12 TYR 59 HA 0.00 0.04 0.36 -0.75 4.56 4.20 1iqoA12 TYR 59 HB2 -0.03 -0.07 0.07 -0.04 3.06 2.99 1iqoA12 TYR 59 HB3 -0.02 0.10 -0.04 -0.04 2.98 2.97 1iqoA12 TYR 59 HD2 -0.01 0.04 -0.01 -0.04 7.15 7.14 1iqoA12 TYR 59 HE2 0.01 0.04 0.00 -0.04 6.85 6.86 1iqoA12 ASN 60 H -0.51 0.01 0.05 -0.55 8.53 7.53 1iqoA12 ASN 60 HA -0.14 -0.11 0.38 -0.75 4.76 4.14 1iqoA12 ASN 60 HB2 0.01 0.02 -0.01 -0.04 2.88 2.85 1iqoA12 ASN 60 HB3 0.07 -0.05 -0.09 -0.04 2.79 2.68 1iqoA12 ASN 60 HD21 0.00 -0.06 -0.10 -0.04 7.03 6.83 1iqoA12 ASN 60 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1iqoA12 SER 61 H -0.12 0.02 0.07 -0.55 8.46 7.88 1iqoA12 SER 61 HA -0.03 0.13 0.44 -0.75 4.49 4.28 1iqoA12 SER 61 HB2 -0.05 0.27 -0.52 -0.04 3.95 3.60 1iqoA12 SER 61 HB3 -0.05 -0.16 -0.05 -0.04 3.93 3.63 1iqoA12 VAL 62 H -0.11 0.09 0.20 -0.55 8.24 7.87 1iqoA12 VAL 62 HA -0.04 0.31 0.74 -0.75 4.13 4.38 1iqoA12 VAL 62 HB -0.03 -0.14 0.23 -0.04 2.12 2.14 1iqoA12 VAL 62 HG13 -0.02 0.09 -0.13 -0.04 0.97 0.86 1iqoA12 VAL 62 HG23 -0.04 -0.04 -0.04 -0.04 0.95 0.78 1iqoA12 ASP 63 H -0.03 0.30 0.18 -0.55 8.40 8.30 1iqoA12 ASP 63 HA -0.04 0.14 0.64 -0.75 4.63 4.61 1iqoA12 ASP 63 HB2 -0.02 0.05 0.13 -0.04 2.71 2.83 1iqoA12 ASP 63 HB3 -0.01 0.05 0.15 -0.04 2.70 2.84 1iqoA12 GLU 64 H -0.05 0.03 -0.39 -0.55 8.60 7.65 1iqoA12 GLU 64 HA -0.01 0.21 0.61 -0.75 4.29 4.35 1iqoA12 GLU 64 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.06 1iqoA12 GLU 64 HB3 -0.02 0.07 -0.08 -0.04 1.99 1.92 1iqoA12 GLU 64 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1iqoA12 GLU 64 HG3 -0.01 0.02 0.02 -0.04 2.34 2.34 1iqoA12 ILE 65 H -0.11 0.11 -0.14 -0.55 8.25 7.56 1iqoA12 ILE 65 HA -0.03 0.22 0.57 -0.75 4.18 4.19 1iqoA12 ILE 65 HB -0.28 0.10 0.06 -0.04 1.89 1.73 1iqoA12 ILE 65 HG12 -1.95 0.03 -0.31 -0.04 1.49 -0.77 1iqoA12 ILE 65 HG13 -0.92 -0.10 -0.00 -0.04 1.21 0.15 1iqoA12 ILE 65 HG23 -0.14 0.00 -0.02 -0.04 0.93 0.73 1iqoA12 ILE 65 HD13 -0.32 -0.10 0.10 -0.04 0.88 0.52 1iqoA12 ARG 66 H -0.11 0.11 -0.29 -0.55 8.46 7.62 1iqoA12 ARG 66 HA 0.12 0.12 0.53 -0.75 4.34 4.35 1iqoA12 ARG 66 HB2 0.04 0.05 0.06 -0.04 1.90 2.01 1iqoA12 ARG 66 HB3 -0.06 0.02 0.10 -0.04 1.80 1.83 1iqoA12 ARG 66 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 1iqoA12 ARG 66 HG3 -0.01 0.07 0.04 -0.04 1.67 1.73 1iqoA12 ARG 66 HD2 0.02 0.00 -0.46 -0.04 3.22 2.74 1iqoA12 ARG 66 HD3 0.03 -0.01 -0.13 -0.04 3.22 3.07 1iqoA12 LYS 67 H -0.00 0.20 -0.34 -0.55 8.42 7.73 1iqoA12 LYS 67 HA 0.02 0.07 0.37 -0.75 4.32 4.03 1iqoA12 LYS 67 HB2 0.00 0.20 0.21 -0.04 1.87 2.24 1iqoA12 LYS 67 HB3 0.01 0.05 -0.05 -0.04 1.79 1.76 1iqoA12 LYS 67 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1iqoA12 LYS 67 HG3 0.00 0.01 0.02 -0.04 1.46 1.46 1iqoA12 LYS 67 HD2 0.01 -0.06 0.10 -0.04 1.69 1.71 1iqoA12 LYS 67 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1iqoA12 LYS 67 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1iqoA12 LYS 67 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1iqoA12 GLU 68 H 0.05 0.16 -0.56 -0.55 8.60 7.70 1iqoA12 GLU 68 HA 0.05 0.10 0.36 -0.75 4.29 4.05 1iqoA12 GLU 68 HB2 0.13 0.07 0.11 -0.04 2.09 2.36 1iqoA12 GLU 68 HB3 0.15 0.01 -0.08 -0.04 1.99 2.03 1iqoA12 GLU 68 HG2 0.06 -0.02 -0.00 -0.04 2.34 2.34 1iqoA12 GLU 68 HG3 0.08 0.05 0.02 -0.04 2.34 2.45 1iqoA12 LEU 69 H 0.18 0.32 -0.18 -0.55 8.37 8.15 1iqoA12 LEU 69 HA 0.07 0.06 0.34 -0.75 4.35 4.06 1iqoA12 LEU 69 HB2 0.14 0.01 0.08 -0.04 1.64 1.83 1iqoA12 LEU 69 HB3 0.19 0.05 0.11 -0.04 1.64 1.95 1iqoA12 LEU 69 HG 0.02 0.01 -0.28 -0.04 1.64 1.35 1iqoA12 LEU 69 HD13 -0.09 -0.00 -0.09 -0.04 0.93 0.71 1iqoA12 LEU 69 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1iqoA12 GLU 70 H 0.07 0.57 -0.17 -0.55 8.60 8.52 1iqoA12 GLU 70 HA 0.02 0.01 0.33 -0.75 4.29 3.90 1iqoA12 GLU 70 HB2 0.04 0.13 0.10 -0.04 2.09 2.32 1iqoA12 GLU 70 HB3 0.02 0.07 0.01 -0.04 1.99 2.04 1iqoA12 GLU 70 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1iqoA12 GLU 70 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 1iqoA12 GLU 71 H 0.03 0.36 -0.61 -0.55 8.60 7.83 1iqoA12 GLU 71 HA -0.00 -0.07 0.44 -0.75 4.29 3.89 1iqoA12 GLU 71 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 1iqoA12 GLU 71 HB3 0.01 0.18 0.14 -0.04 1.99 2.28 1iqoA12 GLU 71 HG2 -0.02 0.12 -0.08 -0.04 2.34 2.32 1iqoA12 GLU 71 HG3 -0.01 -0.10 0.06 -0.04 2.34 2.25 1iqoA12 ALA 72 H -0.01 0.36 -0.22 -0.55 8.40 7.99 1iqoA12 ALA 72 HA -0.15 0.32 0.44 -0.75 4.34 4.20 1iqoA12 ALA 72 HB3 -0.19 -0.05 0.06 -0.04 1.41 1.19 1iqoA12 GLY 73 H -0.01 0.17 -0.80 -0.55 8.43 7.24 1iqoA12 GLY 73 HA2 0.03 0.04 0.53 -0.51 4.01 4.10 1iqoA12 GLY 73 HA3 0.00 -0.03 0.24 -0.51 4.01 3.71 1iqoA12 ALA 74 H -0.01 0.27 0.10 -0.55 8.40 8.22 1iqoA12 ALA 74 HA -0.01 0.17 0.87 -0.75 4.34 4.62 1iqoA12 ALA 74 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.36 1iqoA12 LYS 75 H -0.01 0.05 0.00 -0.55 8.42 7.91 1iqoA12 LYS 75 HA -0.01 0.11 0.77 -0.75 4.32 4.43 1iqoA12 LYS 75 HB2 -0.01 0.16 0.28 -0.04 1.87 2.26 1iqoA12 LYS 75 HB3 -0.01 -0.16 0.23 -0.04 1.79 1.80 1iqoA12 LYS 75 HG2 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1iqoA12 LYS 75 HG3 -0.01 -0.11 -0.08 -0.04 1.46 1.22 1iqoA12 LYS 75 HD2 -0.00 0.06 -0.18 -0.04 1.69 1.53 1iqoA12 LYS 75 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1iqoA12 LYS 75 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1iqoA12 LYS 75 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1iqoA12 ILE 76 H -0.02 -0.01 0.13 -0.55 8.25 7.80 1iqoA12 ILE 76 HA -0.03 -0.06 0.34 -0.75 4.18 3.67 1iqoA12 ILE 76 HB -0.03 -0.03 0.06 -0.04 1.89 1.85 1iqoA12 ILE 76 HG12 -0.01 0.02 0.05 -0.04 1.49 1.50 1iqoA12 ILE 76 HG13 -0.01 -0.05 0.13 -0.04 1.21 1.23 1iqoA12 ILE 76 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1iqoA12 ILE 76 HD13 -0.01 -0.01 0.04 -0.04 0.88 0.86 1iqoA12 ASN 77 H -0.06 0.01 0.12 -0.55 8.53 8.06 1iqoA12 ASN 77 HA -0.27 0.24 0.77 -0.75 4.76 4.75 1iqoA12 ASN 77 HB2 -0.25 -0.25 0.19 -0.04 2.88 2.53 1iqoA12 ASN 77 HB3 -0.12 0.24 0.04 -0.04 2.79 2.91 1iqoA12 ASN 77 HD21 -0.04 0.20 -0.01 -0.04 7.03 7.14 1iqoA12 ASN 77 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 1iqoA12 HIS 78 H -0.59 0.19 0.15 -0.55 8.41 7.62 1iqoA12 HIS 78 HA -0.03 0.09 0.45 -0.75 4.63 4.39 1iqoA12 HIS 78 HB2 -0.09 -0.01 0.21 -0.04 3.26 3.33 1iqoA12 HIS 78 HB3 -0.04 -0.23 0.19 -0.04 3.20 3.08 1iqoA12 HIS 78 HD2 -0.01 -0.09 0.02 -0.04 6.97 6.85 1iqoA12 HIS 78 HE1 -0.08 0.07 -0.01 -0.04 7.75 7.69 1iqoA12 THR 79 H 0.03 0.13 0.03 -0.55 8.28 7.91 1iqoA12 THR 79 HA 0.00 0.06 0.28 -0.75 4.39 3.97 1iqoA12 THR 79 HB -0.01 -0.04 -0.13 -0.04 4.32 4.10 1iqoA12 THR 79 HG23 -0.00 0.06 -0.23 -0.04 1.22 1.00 1iqoA12 THR 80 H 0.05 -0.20 -0.47 -0.55 8.28 7.11 1iqoA12 THR 80 HA 0.01 0.11 0.32 -0.75 4.39 4.07 1iqoA12 THR 80 HB 0.01 0.29 0.28 -0.04 4.32 4.86 1iqoA12 THR 80 HG23 0.03 -0.05 -0.10 -0.04 1.22 1.05 1iqoA12 LEU 81 H 0.06 0.01 -0.02 -0.55 8.37 7.88 1iqoA12 LEU 81 HA -0.06 -0.04 0.34 -0.75 4.35 3.83 1iqoA12 LEU 81 HB2 -0.03 0.31 0.31 -0.04 1.64 2.18 1iqoA12 LEU 81 HB3 -0.08 -0.02 0.19 -0.04 1.64 1.69 1iqoA12 LEU 81 HG -0.03 -0.24 -0.62 -0.04 1.64 0.71 1iqoA12 LEU 81 HD13 -0.03 0.04 -0.07 -0.04 0.93 0.82 1iqoA12 LEU 81 HD23 -0.14 0.00 0.01 -0.04 0.89 0.72 1iqoA12 LYS 82 H 0.03 0.11 -0.19 -0.55 8.42 7.83 1iqoA12 LYS 82 HA 0.02 0.20 0.43 -0.75 4.32 4.21 1iqoA12 LYS 82 HB2 0.02 0.03 -0.01 -0.04 1.87 1.87 1iqoA12 LYS 82 HB3 0.03 0.03 -0.08 -0.04 1.79 1.73 1iqoA12 LYS 82 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 1iqoA12 LYS 82 HG3 0.01 0.04 -0.03 -0.04 1.46 1.44 1iqoA12 LYS 82 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 1iqoA12 LYS 82 HD3 0.02 -0.05 -0.11 -0.04 1.68 1.49 1iqoA12 LYS 82 HE2 0.00 0.02 -0.05 -0.04 2.99 2.93 1iqoA12 LYS 82 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1iqoA12 ILE 83 H 0.08 0.02 -0.13 -0.55 8.25 7.66 1iqoA12 ILE 83 HA 0.09 0.16 0.34 -0.75 4.18 4.02 1iqoA12 ILE 83 HB 0.18 -0.11 0.06 -0.04 1.89 1.98 1iqoA12 ILE 83 HG12 0.08 0.08 -0.03 -0.04 1.49 1.58 1iqoA12 ILE 83 HG13 0.12 -0.11 0.06 -0.04 1.21 1.23 1iqoA12 ILE 83 HG23 0.19 0.03 -0.12 -0.04 0.93 0.99 1iqoA12 ILE 83 HD13 0.11 0.02 -0.11 -0.04 0.88 0.86 1iqoA12 LEU 84 H 0.03 0.05 -0.19 -0.55 8.37 7.72 1iqoA12 LEU 84 HA 0.02 0.12 0.21 -0.75 4.35 3.94 1iqoA12 LEU 84 HB2 -0.04 0.06 -0.01 -0.04 1.64 1.61 1iqoA12 LEU 84 HB3 -0.07 0.00 0.08 -0.04 1.64 1.61 1iqoA12 LEU 84 HG -0.04 -0.06 -0.02 -0.04 1.64 1.48 1iqoA12 LEU 84 HD13 -0.05 0.02 -0.03 -0.04 0.93 0.83 1iqoA12 LEU 84 HD23 -0.23 -0.02 0.07 -0.04 0.89 0.67 1iqoA12 GLU 85 H 0.03 0.16 -0.62 -0.55 8.60 7.62 1iqoA12 GLU 85 HA 0.01 0.01 0.38 -0.75 4.29 3.95 1iqoA12 GLU 85 HB2 0.00 0.12 0.14 -0.04 2.09 2.31 1iqoA12 GLU 85 HB3 0.02 0.11 0.05 -0.04 1.99 2.13 1iqoA12 GLU 85 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1iqoA12 GLU 85 HG3 0.01 -0.03 0.10 -0.04 2.34 2.37 1iqoA12 GLY 86 H 0.09 0.34 -0.45 -0.55 8.43 7.86 1iqoA12 GLY 86 HA2 0.03 0.02 0.47 -0.51 4.01 4.03 1iqoA12 GLY 86 HA3 0.04 -0.02 0.31 -0.51 4.01 3.84 1iqoA12 HIS 87 H 0.28 0.28 -0.37 -0.55 8.41 8.05 1iqoA12 HIS 87 HA 0.01 0.06 0.39 -0.75 4.63 4.34 1iqoA12 HIS 87 HB2 0.03 -0.05 0.10 -0.04 3.26 3.30 1iqoA12 HIS 87 HB3 0.02 0.18 -0.10 -0.04 3.20 3.26 1iqoA12 HIS 87 HD2 0.04 -0.00 -0.02 -0.04 6.97 6.94 1iqoA12 HIS 87 HE1 0.06 -0.07 -0.11 -0.04 7.75 7.59 1iqoA12 LEU 88 H 0.04 0.19 -0.00 -0.55 8.37 8.04 1iqoA12 LEU 88 HA -0.04 0.04 0.32 -0.75 4.35 3.91 1iqoA12 LEU 88 HB2 -0.06 -0.04 -0.28 -0.04 1.64 1.22 1iqoA12 LEU 88 HB3 -0.04 -0.06 0.09 -0.04 1.64 1.59 1iqoA12 LEU 88 HG -0.04 -0.12 0.09 -0.04 1.64 1.52 1iqoA12 LEU 88 HD13 0.03 0.02 0.08 -0.04 0.93 1.01 1iqoA12 LEU 88 HD23 -0.18 0.02 0.16 -0.04 0.89 0.86