============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 -11.692 17.781 -0.257 -99.200 -91.000 PHE 10 1.000 6.552 2.125 -6.710 -99.200 -91.000 PHE 19 1.000 13.145 10.435 -6.654 -99.200 -91.000 PHE 22 1.000 7.414 2.103 2.113 -99.200 -91.000 TYR 25 0.840 9.638 -4.179 2.904 -99.200 -91.000 HIS 52 0.900 -4.321 0.748 2.208 -99.200 -91.000 PHE 55 1.000 2.442 -8.157 -2.672 -99.200 -91.000 TYR 59 0.840 -3.337 -6.452 -13.722 -99.200 -91.000 HIS 78 0.900 -8.196 -2.053 -0.207 -99.200 -91.000 HIS 87 0.900 -5.897 -9.926 -6.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA18 LEU 1 HA 0.07 -0.04 0.13 -0.75 4.35 3.76 1iqoA18 LEU 1 HB2 0.03 -0.01 0.07 -0.04 1.64 1.68 1iqoA18 LEU 1 HB3 0.04 -0.02 0.16 -0.04 1.64 1.78 1iqoA18 LEU 1 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 1iqoA18 LEU 1 HD13 0.07 0.00 -0.03 -0.04 0.93 0.94 1iqoA18 LEU 1 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1iqoA18 PHE 2 H 0.14 0.33 0.11 -0.55 8.34 8.38 1iqoA18 PHE 2 HA 0.00 -0.01 0.45 -0.75 4.62 4.30 1iqoA18 PHE 2 HB2 0.00 0.07 -0.42 -0.04 3.15 2.76 1iqoA18 PHE 2 HB3 0.00 -0.01 -0.09 -0.04 3.06 2.92 1iqoA18 PHE 2 HD2 0.00 0.10 0.10 -0.04 7.28 7.44 1iqoA18 PHE 2 HE2 0.00 -0.01 0.03 -0.04 7.38 7.36 1iqoA18 PHE 2 HZ 0.00 -0.02 0.03 -0.04 7.32 7.29 1iqoA18 ILE 3 H -0.54 0.09 0.07 -0.55 8.25 7.31 1iqoA18 ILE 3 HA -0.21 -0.06 0.37 -0.75 4.18 3.52 1iqoA18 ILE 3 HB -0.01 0.26 -0.01 -0.04 1.89 2.09 1iqoA18 ILE 3 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.39 1iqoA18 ILE 3 HG13 -0.17 -0.00 -0.00 -0.04 1.21 0.99 1iqoA18 ILE 3 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1iqoA18 ILE 3 HD13 -0.20 0.01 -0.15 -0.04 0.88 0.51 1iqoA18 ALA 4 H -0.09 0.10 -0.01 -0.55 8.40 7.86 1iqoA18 ALA 4 HA -0.02 0.24 0.91 -0.75 4.34 4.72 1iqoA18 ALA 4 HB3 -0.02 -0.00 -0.01 -0.04 1.41 1.33 1iqoA18 THR 5 H -0.02 0.20 0.01 -0.55 8.28 7.93 1iqoA18 THR 5 HA -0.02 0.01 0.45 -0.75 4.39 4.08 1iqoA18 THR 5 HB -0.01 0.07 -0.02 -0.04 4.32 4.31 1iqoA18 THR 5 HG23 -0.03 0.00 0.04 -0.04 1.22 1.20 1iqoA18 LEU 6 H 0.00 0.20 0.28 -0.55 8.37 8.31 1iqoA18 LEU 6 HA 0.02 0.22 0.91 -0.75 4.35 4.75 1iqoA18 LEU 6 HB2 0.01 -0.13 0.18 -0.04 1.64 1.66 1iqoA18 LEU 6 HB3 0.03 0.04 -0.04 -0.04 1.64 1.62 1iqoA18 LEU 6 HG 0.01 -0.03 -0.04 -0.04 1.64 1.54 1iqoA18 LEU 6 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 1iqoA18 LEU 6 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.67 1iqoA18 LYS 7 H 0.04 0.26 0.20 -0.55 8.42 8.37 1iqoA18 LYS 7 HA 0.05 0.23 0.86 -0.75 4.32 4.71 1iqoA18 LYS 7 HB2 0.03 -0.01 -0.00 -0.04 1.87 1.85 1iqoA18 LYS 7 HB3 0.03 -0.01 0.01 -0.04 1.79 1.78 1iqoA18 LYS 7 HG2 0.01 0.25 -0.35 -0.04 1.46 1.33 1iqoA18 LYS 7 HG3 0.01 -0.01 -0.50 -0.04 1.46 0.93 1iqoA18 LYS 7 HD2 0.00 0.01 -0.13 -0.04 1.69 1.53 1iqoA18 LYS 7 HD3 0.01 -0.02 -0.10 -0.04 1.68 1.53 1iqoA18 LYS 7 HE2 0.02 -0.04 -0.09 -0.04 2.99 2.84 1iqoA18 LYS 7 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 1iqoA18 GLY 8 H 0.11 0.37 0.24 -0.55 8.43 8.61 1iqoA18 GLY 8 HA2 0.11 0.10 0.72 -0.51 4.01 4.43 1iqoA18 GLY 8 HA3 0.33 0.03 0.30 -0.51 4.01 4.17 1iqoA18 ILE 9 H 0.06 0.18 0.13 -0.55 8.25 8.07 1iqoA18 ILE 9 HA 0.14 0.09 0.78 -0.75 4.18 4.43 1iqoA18 ILE 9 HB -0.00 0.01 0.20 -0.04 1.89 2.05 1iqoA18 ILE 9 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 1iqoA18 ILE 9 HG13 0.04 -0.04 -0.10 -0.04 1.21 1.06 1iqoA18 ILE 9 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1iqoA18 ILE 9 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1iqoA18 PHE 10 H 0.37 0.34 0.44 -0.55 8.34 8.94 1iqoA18 PHE 10 HA 0.00 0.22 0.91 -0.75 4.62 5.00 1iqoA18 PHE 10 HB2 0.04 0.15 0.08 -0.04 3.15 3.38 1iqoA18 PHE 10 HB3 0.03 -0.14 -0.04 -0.04 3.06 2.87 1iqoA18 PHE 10 HD2 0.05 -0.09 -0.38 -0.04 7.28 6.81 1iqoA18 PHE 10 HE2 0.07 -0.07 -0.12 -0.04 7.38 7.21 1iqoA18 PHE 10 HZ 0.06 -0.02 -0.08 -0.04 7.32 7.24 1iqoA18 THR 11 H 0.02 0.36 -0.11 -0.55 8.28 8.01 1iqoA18 THR 11 HA 0.04 0.21 0.85 -0.75 4.39 4.74 1iqoA18 THR 11 HB 0.00 -0.10 -0.09 -0.04 4.32 4.09 1iqoA18 THR 11 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.09 1iqoA18 LEU 12 H 0.03 0.50 0.05 -0.55 8.37 8.40 1iqoA18 LEU 12 HA -0.00 0.03 0.18 -0.75 4.35 3.81 1iqoA18 LEU 12 HB2 -0.02 0.12 0.09 -0.04 1.64 1.79 1iqoA18 LEU 12 HB3 -0.01 -0.25 0.05 -0.04 1.64 1.40 1iqoA18 LEU 12 HG -0.03 0.07 -0.27 -0.04 1.64 1.36 1iqoA18 LEU 12 HD13 -0.08 0.01 -0.03 -0.04 0.93 0.79 1iqoA18 LEU 12 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.62 1iqoA18 LYS 13 H -0.00 0.00 -0.12 -0.55 8.42 7.75 1iqoA18 LYS 13 HA 0.00 0.11 0.53 -0.75 4.32 4.21 1iqoA18 LYS 13 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.84 1iqoA18 LYS 13 HB3 -0.00 0.05 0.02 -0.04 1.79 1.81 1iqoA18 LYS 13 HG2 -0.01 -0.04 -0.14 -0.04 1.46 1.23 1iqoA18 LYS 13 HG3 -0.01 -0.07 -0.12 -0.04 1.46 1.22 1iqoA18 LYS 13 HD2 -0.01 -0.05 -0.25 -0.04 1.69 1.33 1iqoA18 LYS 13 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.64 1iqoA18 LYS 13 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 1iqoA18 LYS 13 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1iqoA18 ASP 14 H 0.00 0.02 -0.10 -0.55 8.40 7.78 1iqoA18 ASP 14 HA -0.00 0.16 0.56 -0.75 4.63 4.60 1iqoA18 ASP 14 HB2 -0.02 -0.05 0.09 -0.04 2.71 2.70 1iqoA18 ASP 14 HB3 -0.04 -0.01 0.17 -0.04 2.70 2.78 1iqoA18 LEU 15 H 0.06 0.32 -0.93 -0.55 8.37 7.27 1iqoA18 LEU 15 HA 0.21 -0.16 0.13 -0.75 4.35 3.78 1iqoA18 LEU 15 HB2 0.14 0.12 -0.02 -0.04 1.64 1.84 1iqoA18 LEU 15 HB3 0.38 -0.17 -0.15 -0.04 1.64 1.66 1iqoA18 LEU 15 HG 0.09 0.03 -0.24 -0.04 1.64 1.49 1iqoA18 LEU 15 HD13 0.20 -0.02 -0.24 -0.04 0.93 0.84 1iqoA18 LEU 15 HD23 0.12 0.05 -0.72 -0.04 0.89 0.30 1iqoA18 PRO 16 HA -0.01 0.03 0.38 -0.51 4.44 4.33 1iqoA18 PRO 16 HB2 0.10 0.15 -0.27 -0.04 2.28 2.22 1iqoA18 PRO 16 HB3 0.20 -0.12 0.16 -0.04 2.02 2.23 1iqoA18 PRO 16 HG2 0.06 0.16 -0.16 -0.04 2.03 2.05 1iqoA18 PRO 16 HG3 0.12 -0.10 0.00 -0.04 2.03 2.01 1iqoA18 PRO 16 HD2 0.07 0.21 -0.15 -0.04 3.68 3.76 1iqoA18 PRO 16 HD3 0.16 -0.08 0.05 -0.04 3.65 3.74 1iqoA18 GLU 17 H -0.30 0.64 -0.44 -0.55 8.60 7.96 1iqoA18 GLU 17 HA -0.13 0.03 0.21 -0.75 4.29 3.64 1iqoA18 GLU 17 HB2 -0.20 0.13 0.17 -0.04 2.09 2.15 1iqoA18 GLU 17 HB3 -0.31 -0.07 0.07 -0.04 1.99 1.65 1iqoA18 GLU 17 HG2 -0.17 -0.04 -0.04 -0.04 2.34 2.05 1iqoA18 GLU 17 HG3 -0.15 0.02 0.07 -0.04 2.34 2.24 1iqoA18 GLU 18 H -0.33 -0.07 -0.69 -0.55 8.60 6.96 1iqoA18 GLU 18 HA -0.65 0.06 0.43 -0.75 4.29 3.38 1iqoA18 GLU 18 HB2 -0.37 -0.13 0.07 -0.04 2.09 1.61 1iqoA18 GLU 18 HB3 -1.30 0.01 0.01 -0.04 1.99 0.68 1iqoA18 GLU 18 HG2 -0.32 0.03 -0.02 -0.04 2.34 1.99 1iqoA18 GLU 18 HG3 -0.30 -0.03 -0.01 -0.04 2.34 1.95 1iqoA18 PHE 19 H -0.07 0.02 -0.13 -0.55 8.34 7.61 1iqoA18 PHE 19 HA 0.00 0.14 0.38 -0.75 4.62 4.39 1iqoA18 PHE 19 HB2 0.01 -0.09 0.08 -0.04 3.15 3.11 1iqoA18 PHE 19 HB3 0.00 0.08 0.14 -0.04 3.06 3.24 1iqoA18 PHE 19 HD2 0.01 -0.01 -0.00 -0.04 7.28 7.23 1iqoA18 PHE 19 HE2 -0.00 -0.00 -0.03 -0.04 7.38 7.30 1iqoA18 PHE 19 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 1iqoA18 ARG 20 H 0.48 0.07 0.08 -0.55 8.46 8.53 1iqoA18 ARG 20 HA 0.13 0.12 0.39 -0.75 4.34 4.23 1iqoA18 ARG 20 HB2 0.07 0.01 0.11 -0.04 1.90 2.04 1iqoA18 ARG 20 HB3 0.17 -0.07 0.06 -0.04 1.80 1.92 1iqoA18 ARG 20 HG2 0.07 -0.03 -0.07 -0.04 1.67 1.60 1iqoA18 ARG 20 HG3 0.13 0.04 -0.28 -0.04 1.67 1.52 1iqoA18 ARG 20 HD2 0.07 0.08 0.05 -0.04 3.22 3.38 1iqoA18 ARG 20 HD3 0.04 -0.03 0.02 -0.04 3.22 3.20 1iqoA18 PRO 21 HA 0.18 0.02 0.65 -0.51 4.44 4.78 1iqoA18 PRO 21 HB2 0.10 -0.03 0.05 -0.04 2.28 2.36 1iqoA18 PRO 21 HB3 0.10 0.10 0.07 -0.04 2.02 2.25 1iqoA18 PRO 21 HG2 0.08 0.02 0.13 -0.04 2.03 2.22 1iqoA18 PRO 21 HG3 0.08 0.10 0.10 -0.04 2.03 2.27 1iqoA18 PRO 21 HD2 0.10 0.07 0.18 -0.04 3.68 3.99 1iqoA18 PRO 21 HD3 0.10 0.15 0.24 -0.04 3.65 4.10 1iqoA18 PHE 22 H 0.33 0.14 0.11 -0.55 8.34 8.36 1iqoA18 PHE 22 HA 0.06 0.29 0.82 -0.75 4.62 5.02 1iqoA18 PHE 22 HB2 0.08 0.09 -0.04 -0.04 3.15 3.24 1iqoA18 PHE 22 HB3 0.12 -0.11 0.16 -0.04 3.06 3.18 1iqoA18 PHE 22 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.21 1iqoA18 PHE 22 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.28 1iqoA18 PHE 22 HZ -0.03 0.03 -0.03 -0.04 7.32 7.25 1iqoA18 VAL 23 H 0.30 0.18 0.09 -0.55 8.24 8.26 1iqoA18 VAL 23 HA 0.12 0.16 0.45 -0.75 4.13 4.10 1iqoA18 VAL 23 HB 0.06 0.05 0.05 -0.04 2.12 2.24 1iqoA18 VAL 23 HG13 0.07 0.02 -0.11 -0.04 0.97 0.90 1iqoA18 VAL 23 HG23 0.01 0.02 -0.02 -0.04 0.95 0.91 1iqoA18 ASP 24 H 0.17 -0.00 -0.59 -0.55 8.40 7.42 1iqoA18 ASP 24 HA 0.06 0.13 0.28 -0.75 4.63 4.35 1iqoA18 ASP 24 HB2 0.07 0.16 0.06 -0.04 2.71 2.96 1iqoA18 ASP 24 HB3 0.14 -0.10 0.02 -0.04 2.70 2.71 1iqoA18 TYR 25 H 0.27 0.28 -0.67 -0.55 8.29 7.62 1iqoA18 TYR 25 HA -0.04 0.06 0.23 -0.75 4.56 4.06 1iqoA18 TYR 25 HB2 -0.06 0.01 -0.02 -0.04 3.06 2.95 1iqoA18 TYR 25 HB3 -0.09 0.12 0.04 -0.04 2.98 3.02 1iqoA18 TYR 25 HD2 -0.15 -0.01 -0.01 -0.04 7.15 6.93 1iqoA18 TYR 25 HE2 -0.20 -0.03 -0.02 -0.04 6.85 6.56 1iqoA18 LYS 26 H -0.72 0.52 -0.29 -0.55 8.42 7.38 1iqoA18 LYS 26 HA -0.69 0.03 0.35 -0.75 4.32 3.25 1iqoA18 LYS 26 HB2 -0.56 0.07 0.15 -0.04 1.87 1.48 1iqoA18 LYS 26 HB3 -0.31 -0.00 -0.03 -0.04 1.79 1.41 1iqoA18 LYS 26 HG2 -0.37 0.01 0.06 -0.04 1.46 1.11 1iqoA18 LYS 26 HG3 -0.32 -0.02 0.02 -0.04 1.46 1.11 1iqoA18 LYS 26 HD2 -0.29 -0.03 -0.05 -0.04 1.69 1.27 1iqoA18 LYS 26 HD3 -0.43 0.00 -0.12 -0.04 1.68 1.09 1iqoA18 LYS 26 HE2 -1.29 -0.01 -0.05 -0.04 2.99 1.61 1iqoA18 LYS 26 HE3 -0.43 0.01 -0.05 -0.04 2.99 2.48 1iqoA18 ALA 27 H -0.17 0.30 -0.29 -0.55 8.40 7.70 1iqoA18 ALA 27 HA -0.13 0.01 0.37 -0.75 4.34 3.84 1iqoA18 ALA 27 HB3 -0.05 0.01 0.01 -0.04 1.41 1.34 1iqoA18 GLY 28 H -0.10 0.37 -0.59 -0.55 8.43 7.57 1iqoA18 GLY 28 HA2 -0.04 0.01 0.86 -0.51 4.01 4.32 1iqoA18 GLY 28 HA3 -0.02 0.00 0.33 -0.51 4.01 3.81 1iqoA18 LEU 29 H -0.13 0.44 -0.29 -0.55 8.37 7.84 1iqoA18 LEU 29 HA -0.02 0.05 0.42 -0.75 4.35 4.04 1iqoA18 LEU 29 HB2 -0.28 -0.05 0.11 -0.04 1.64 1.39 1iqoA18 LEU 29 HB3 -0.14 0.04 0.17 -0.04 1.64 1.68 1iqoA18 LEU 29 HG -0.01 -0.00 0.03 -0.04 1.64 1.62 1iqoA18 LEU 29 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.77 1iqoA18 LEU 29 HD23 -0.05 0.00 0.07 -0.04 0.89 0.88 1iqoA18 GLU 30 H -0.02 0.78 -0.27 -0.55 8.60 8.55 1iqoA18 GLU 30 HA -0.01 -0.00 0.29 -0.75 4.29 3.82 1iqoA18 GLU 30 HB2 -0.01 0.01 -0.37 -0.04 2.09 1.68 1iqoA18 GLU 30 HB3 -0.02 0.06 0.38 -0.04 1.99 2.38 1iqoA18 GLU 30 HG2 -0.01 -0.00 0.04 -0.04 2.34 2.32 1iqoA18 GLU 30 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 1iqoA18 LYS 31 H -0.02 0.09 -0.03 -0.55 8.42 7.90 1iqoA18 LYS 31 HA -0.02 -0.03 0.23 -0.75 4.32 3.74 1iqoA18 LYS 31 HB2 -0.02 -0.07 -0.21 -0.04 1.87 1.53 1iqoA18 LYS 31 HB3 -0.02 0.22 0.17 -0.04 1.79 2.12 1iqoA18 LYS 31 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 1iqoA18 LYS 31 HG3 -0.02 0.03 0.05 -0.04 1.46 1.48 1iqoA18 LYS 31 HD2 -0.02 -0.04 -0.06 -0.04 1.69 1.54 1iqoA18 LYS 31 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 1iqoA18 LYS 31 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1iqoA18 LYS 31 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1iqoA18 LYS 32 H -0.05 -0.05 -0.36 -0.55 8.42 7.40 1iqoA18 LYS 32 HA -0.06 0.14 0.31 -0.75 4.32 3.95 1iqoA18 LYS 32 HB2 -0.10 0.00 -0.09 -0.04 1.87 1.64 1iqoA18 LYS 32 HB3 -0.10 0.13 -0.00 -0.04 1.79 1.78 1iqoA18 LYS 32 HG2 -0.17 0.07 -0.03 -0.04 1.46 1.29 1iqoA18 LYS 32 HG3 -0.12 -0.04 -0.22 -0.04 1.46 1.04 1iqoA18 LYS 32 HD2 -0.08 0.03 0.03 -0.04 1.69 1.63 1iqoA18 LYS 32 HD3 -0.12 0.01 -0.01 -0.04 1.68 1.52 1iqoA18 LYS 32 HE2 -0.11 -0.04 -0.07 -0.04 2.99 2.73 1iqoA18 LYS 32 HE3 -0.11 -0.01 -0.02 -0.04 2.99 2.82 1iqoA18 LYS 33 H -0.06 0.41 0.02 -0.55 8.42 8.24 1iqoA18 LYS 33 HA -0.04 0.03 0.37 -0.75 4.32 3.93 1iqoA18 LYS 33 HB2 -0.06 0.31 -0.10 -0.04 1.87 1.98 1iqoA18 LYS 33 HB3 -0.07 -0.05 -0.00 -0.04 1.79 1.62 1iqoA18 LYS 33 HG2 -0.04 -0.04 -0.00 -0.04 1.46 1.33 1iqoA18 LYS 33 HG3 -0.03 -0.14 -0.01 -0.04 1.46 1.23 1iqoA18 LYS 33 HD2 -0.03 0.02 0.07 -0.04 1.69 1.71 1iqoA18 LYS 33 HD3 -0.04 0.10 0.06 -0.04 1.68 1.76 1iqoA18 LYS 33 HE2 -0.03 0.03 0.02 -0.04 2.99 2.97 1iqoA18 LYS 33 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.90 1iqoA18 LEU 34 H -0.03 0.21 0.01 -0.55 8.37 8.02 1iqoA18 LEU 34 HA -0.03 0.23 0.82 -0.75 4.35 4.62 1iqoA18 LEU 34 HB2 -0.02 0.02 0.16 -0.04 1.64 1.76 1iqoA18 LEU 34 HB3 -0.01 0.02 0.14 -0.04 1.64 1.75 1iqoA18 LEU 34 HG -0.01 0.03 -0.01 -0.04 1.64 1.60 1iqoA18 LEU 34 HD13 -0.03 -0.01 -0.25 -0.04 0.93 0.60 1iqoA18 LEU 34 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 1iqoA18 SER 35 H -0.03 0.20 -0.49 -0.55 8.46 7.60 1iqoA18 SER 35 HA -0.01 0.20 0.81 -0.75 4.49 4.73 1iqoA18 SER 35 HB2 -0.02 0.03 -0.01 -0.04 3.95 3.91 1iqoA18 SER 35 HB3 -0.02 -0.03 0.13 -0.04 3.93 3.97 1iqoA18 ASP 36 H -0.01 0.30 0.02 -0.55 8.40 8.16 1iqoA18 ASP 36 HA -0.01 -0.12 0.32 -0.75 4.63 4.07 1iqoA18 ASP 36 HB2 -0.01 0.05 0.21 -0.04 2.71 2.91 1iqoA18 ASP 36 HB3 -0.01 0.01 0.07 -0.04 2.70 2.74 1iqoA18 ASP 37 H -0.01 0.12 0.49 -0.55 8.40 8.45 1iqoA18 ASP 37 HA -0.00 0.07 0.45 -0.75 4.63 4.39 1iqoA18 ASP 37 HB2 -0.01 -0.04 -0.32 -0.04 2.71 2.30 1iqoA18 ASP 37 HB3 -0.00 -0.01 -0.08 -0.04 2.70 2.56 1iqoA18 ASP 38 H -0.02 0.26 0.27 -0.55 8.40 8.36 1iqoA18 ASP 38 HA -0.01 0.07 0.42 -0.75 4.63 4.35 1iqoA18 ASP 38 HB2 -0.04 0.01 0.19 -0.04 2.71 2.83 1iqoA18 ASP 38 HB3 -0.04 -0.03 -0.05 -0.04 2.70 2.53 1iqoA18 GLU 39 H 0.00 0.17 0.24 -0.55 8.60 8.47 1iqoA18 GLU 39 HA 0.01 0.16 0.95 -0.75 4.29 4.66 1iqoA18 GLU 39 HB2 -0.00 0.07 0.20 -0.04 2.09 2.31 1iqoA18 GLU 39 HB3 -0.01 0.04 0.18 -0.04 1.99 2.16 1iqoA18 GLU 39 HG2 -0.12 -0.03 0.02 -0.04 2.34 2.18 1iqoA18 GLU 39 HG3 -0.03 -0.03 0.08 -0.04 2.34 2.32 1iqoA18 ILE 40 H 0.05 0.49 0.28 -0.55 8.25 8.53 1iqoA18 ILE 40 HA 0.13 0.01 0.85 -0.75 4.18 4.42 1iqoA18 ILE 40 HB 0.10 -0.01 -0.10 -0.04 1.89 1.84 1iqoA18 ILE 40 HG12 0.03 0.12 -0.18 -0.04 1.49 1.41 1iqoA18 ILE 40 HG13 0.02 -0.13 -0.83 -0.04 1.21 0.22 1iqoA18 ILE 40 HG23 0.16 -0.00 -0.19 -0.04 0.93 0.86 1iqoA18 ILE 40 HD13 -0.08 -0.01 -0.18 -0.04 0.88 0.58 1iqoA18 ALA 41 H 0.06 0.55 0.34 -0.55 8.40 8.80 1iqoA18 ALA 41 HA 0.08 0.15 1.19 -0.75 4.34 5.00 1iqoA18 ALA 41 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 1iqoA18 ILE 42 H -0.07 0.41 0.32 -0.55 8.25 8.36 1iqoA18 ILE 42 HA -0.06 0.18 1.11 -0.75 4.18 4.65 1iqoA18 ILE 42 HB -0.44 -0.02 0.03 -0.04 1.89 1.42 1iqoA18 ILE 42 HG12 -0.27 -0.04 -0.12 -0.04 1.49 1.01 1iqoA18 ILE 42 HG13 -0.19 0.07 -0.40 -0.04 1.21 0.65 1iqoA18 ILE 42 HG23 -0.06 0.01 -0.21 -0.04 0.93 0.63 1iqoA18 ILE 42 HD13 -1.44 -0.01 -0.16 -0.04 0.88 -0.77 1iqoA18 ILE 43 H 0.01 0.58 0.34 -0.55 8.25 8.63 1iqoA18 ILE 43 HA 0.02 0.18 0.83 -0.75 4.18 4.46 1iqoA18 ILE 43 HB 0.00 0.15 0.23 -0.04 1.89 2.23 1iqoA18 ILE 43 HG12 0.01 -0.06 0.01 -0.04 1.49 1.40 1iqoA18 ILE 43 HG13 0.03 -0.04 -0.01 -0.04 1.21 1.15 1iqoA18 ILE 43 HG23 0.01 -0.05 -0.17 -0.04 0.93 0.68 1iqoA18 ILE 43 HD13 -0.05 0.02 -0.12 -0.04 0.88 0.69 1iqoA18 SER 44 H 0.02 0.40 0.40 -0.55 8.46 8.74 1iqoA18 SER 44 HA 0.08 0.12 1.14 -0.75 4.49 5.08 1iqoA18 SER 44 HB2 0.01 0.01 -0.01 -0.04 3.95 3.91 1iqoA18 SER 44 HB3 0.01 -0.02 0.12 -0.04 3.93 3.99 1iqoA18 ILE 45 H 0.06 0.13 0.24 -0.55 8.25 8.12 1iqoA18 ILE 45 HA -0.02 0.16 0.68 -0.75 4.18 4.25 1iqoA18 ILE 45 HB -0.03 0.00 0.23 -0.04 1.89 2.06 1iqoA18 ILE 45 HG12 0.09 -0.08 -0.04 -0.04 1.49 1.42 1iqoA18 ILE 45 HG13 0.07 -0.12 0.01 -0.04 1.21 1.13 1iqoA18 ILE 45 HG23 -0.06 0.08 0.06 -0.04 0.93 0.97 1iqoA18 ILE 45 HD13 -0.13 0.06 0.02 -0.04 0.88 0.79 1iqoA18 LYS 46 H -0.01 0.15 0.07 -0.55 8.42 8.07 1iqoA18 LYS 46 HA -0.03 0.06 0.26 -0.75 4.32 3.86 1iqoA18 LYS 46 HB2 -0.06 -0.05 -0.33 -0.04 1.87 1.39 1iqoA18 LYS 46 HB3 -0.06 0.08 0.18 -0.04 1.79 1.96 1iqoA18 LYS 46 HG2 -0.08 0.01 0.05 -0.04 1.46 1.39 1iqoA18 LYS 46 HG3 -0.15 -0.03 0.05 -0.04 1.46 1.29 1iqoA18 LYS 46 HD2 -0.08 0.01 0.11 -0.04 1.69 1.69 1iqoA18 LYS 46 HD3 -0.05 -0.03 0.07 -0.04 1.68 1.63 1iqoA18 LYS 46 HE2 -0.05 0.08 0.00 -0.04 2.99 2.98 1iqoA18 LYS 46 HE3 -0.08 -0.02 0.02 -0.04 2.99 2.87 1iqoA18 GLY 47 H 0.04 -0.07 -0.51 -0.55 8.43 7.34 1iqoA18 GLY 47 HA2 0.04 0.16 0.40 -0.51 4.01 4.09 1iqoA18 GLY 47 HA3 0.09 0.01 0.29 -0.51 4.01 3.90 1iqoA18 THR 48 H 0.00 0.67 0.33 -0.55 8.28 8.74 1iqoA18 THR 48 HA -0.00 0.04 0.41 -0.75 4.39 4.08 1iqoA18 THR 48 HB -0.00 -0.00 0.04 -0.04 4.32 4.32 1iqoA18 THR 48 HG23 0.01 0.01 -0.21 -0.04 1.22 0.99 1iqoA18 GLN 49 H -0.01 0.74 0.04 -0.55 8.47 8.69 1iqoA18 GLN 49 HA -0.02 -0.00 0.23 -0.75 4.36 3.81 1iqoA18 GLN 49 HB2 -0.02 0.13 -0.39 -0.04 2.15 1.82 1iqoA18 GLN 49 HB3 -0.02 -0.03 0.14 -0.04 2.02 2.07 1iqoA18 GLN 49 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.33 1iqoA18 GLN 49 HG3 -0.02 0.06 0.11 -0.04 2.39 2.51 1iqoA18 GLN 49 HE21 -0.02 0.00 0.01 -0.04 6.97 6.91 1iqoA18 GLN 49 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.62 1iqoA18 SER 50 H -0.02 0.16 0.06 -0.55 8.46 8.11 1iqoA18 SER 50 HA -0.07 0.10 0.43 -0.75 4.49 4.20 1iqoA18 SER 50 HB2 -0.08 -0.04 0.22 -0.04 3.95 4.01 1iqoA18 SER 50 HB3 -0.05 0.17 -0.19 -0.04 3.93 3.82 1iqoA18 ASN 51 H -0.10 0.28 0.22 -0.55 8.53 8.38 1iqoA18 ASN 51 HA 0.06 0.03 0.85 -0.75 4.76 4.95 1iqoA18 ASN 51 HB2 0.02 0.28 -0.13 -0.04 2.88 3.02 1iqoA18 ASN 51 HB3 0.00 -0.08 -0.13 -0.04 2.79 2.55 1iqoA18 ASN 51 HD21 0.01 0.06 -0.38 -0.04 7.03 6.68 1iqoA18 ASN 51 HD22 -0.06 -0.02 -0.11 -0.04 7.74 7.51 1iqoA18 HIS 52 H 0.23 0.57 0.38 -0.55 8.41 9.05 1iqoA18 HIS 52 HA 0.03 0.13 1.02 -0.75 4.63 5.06 1iqoA18 HIS 52 HB2 0.10 0.07 0.11 -0.04 3.26 3.51 1iqoA18 HIS 52 HB3 0.05 0.04 0.03 -0.04 3.20 3.28 1iqoA18 HIS 52 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.89 1iqoA18 HIS 52 HE1 0.04 -0.04 -0.07 -0.04 7.75 7.64 1iqoA18 VAL 53 H 0.05 0.17 0.19 -0.55 8.24 8.10 1iqoA18 VAL 53 HA -0.01 0.13 1.01 -0.75 4.13 4.51 1iqoA18 VAL 53 HB 0.06 -0.05 0.01 -0.04 2.12 2.10 1iqoA18 VAL 53 HG13 0.09 -0.00 0.09 -0.04 0.97 1.10 1iqoA18 VAL 53 HG23 0.10 0.03 -0.15 -0.04 0.95 0.89 1iqoA18 LEU 54 H -0.05 0.62 0.39 -0.55 8.37 8.78 1iqoA18 LEU 54 HA -0.46 0.14 0.98 -0.75 4.35 4.26 1iqoA18 LEU 54 HB2 -0.01 -0.01 0.03 -0.04 1.64 1.61 1iqoA18 LEU 54 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.60 1iqoA18 LEU 54 HG 0.00 -0.11 -0.58 -0.04 1.64 0.92 1iqoA18 LEU 54 HD13 0.04 0.02 -0.10 -0.04 0.93 0.84 1iqoA18 LEU 54 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 1iqoA18 PHE 55 H -0.71 0.17 0.16 -0.55 8.34 7.41 1iqoA18 PHE 55 HA -0.01 0.05 0.85 -0.75 4.62 4.76 1iqoA18 PHE 55 HB2 -0.02 -0.01 0.07 -0.04 3.15 3.15 1iqoA18 PHE 55 HB3 -0.02 0.12 0.10 -0.04 3.06 3.21 1iqoA18 PHE 55 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 1iqoA18 PHE 55 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.26 1iqoA18 PHE 55 HZ -0.03 0.01 -0.00 -0.04 7.32 7.25 1iqoA18 LEU 56 H 0.10 0.28 0.01 -0.55 8.37 8.21 1iqoA18 LEU 56 HA 0.12 0.14 0.61 -0.75 4.35 4.47 1iqoA18 LEU 56 HB2 -0.11 -0.01 0.13 -0.04 1.64 1.62 1iqoA18 LEU 56 HB3 -0.31 0.01 -0.04 -0.04 1.64 1.26 1iqoA18 LEU 56 HG -0.05 -0.05 -0.08 -0.04 1.64 1.43 1iqoA18 LEU 56 HD13 -0.36 -0.01 -0.08 -0.04 0.93 0.44 1iqoA18 LEU 56 HD23 -0.07 0.03 -0.18 -0.04 0.89 0.62 1iqoA18 SER 57 H 0.03 0.35 -0.06 -0.55 8.46 8.23 1iqoA18 SER 57 HA 0.04 0.08 0.54 -0.75 4.49 4.39 1iqoA18 SER 57 HB2 -0.03 0.09 0.19 -0.04 3.95 4.16 1iqoA18 SER 57 HB3 -0.02 0.02 0.10 -0.04 3.93 4.00 1iqoA18 SER 58 H -0.04 0.22 0.07 -0.55 8.46 8.16 1iqoA18 SER 58 HA 0.03 0.10 0.51 -0.75 4.49 4.37 1iqoA18 SER 58 HB2 0.00 0.00 0.25 -0.04 3.95 4.17 1iqoA18 SER 58 HB3 0.00 -0.02 0.10 -0.04 3.93 3.98 1iqoA18 TYR 59 H 0.14 0.60 0.01 -0.55 8.29 8.49 1iqoA18 TYR 59 HA 0.03 0.08 0.82 -0.75 4.56 4.74 1iqoA18 TYR 59 HB2 0.03 0.07 -0.30 -0.04 3.06 2.82 1iqoA18 TYR 59 HB3 0.02 0.03 0.07 -0.04 2.98 3.06 1iqoA18 TYR 59 HD2 0.04 0.01 -0.24 -0.04 7.15 6.93 1iqoA18 TYR 59 HE2 0.05 -0.00 -0.12 -0.04 6.85 6.73 1iqoA18 ASN 60 H -0.07 0.12 -0.06 -0.55 8.53 7.98 1iqoA18 ASN 60 HA 0.06 0.23 0.84 -0.75 4.76 5.13 1iqoA18 ASN 60 HB2 -0.00 -0.09 0.07 -0.04 2.88 2.82 1iqoA18 ASN 60 HB3 0.01 0.02 0.00 -0.04 2.79 2.78 1iqoA18 ASN 60 HD21 0.02 -0.09 -0.30 -0.04 7.03 6.62 1iqoA18 ASN 60 HD22 0.03 0.09 -0.13 -0.04 7.74 7.69 1iqoA18 SER 61 H -0.04 0.10 0.13 -0.55 8.46 8.11 1iqoA18 SER 61 HA -0.02 0.13 0.75 -0.75 4.49 4.60 1iqoA18 SER 61 HB2 -0.02 0.05 0.10 -0.04 3.95 4.03 1iqoA18 SER 61 HB3 -0.02 0.03 0.10 -0.04 3.93 4.00 1iqoA18 VAL 62 H -0.02 0.17 0.18 -0.55 8.24 8.03 1iqoA18 VAL 62 HA -0.06 0.04 0.35 -0.75 4.13 3.71 1iqoA18 VAL 62 HB -0.01 -0.10 0.18 -0.04 2.12 2.15 1iqoA18 VAL 62 HG13 0.02 0.05 0.06 -0.04 0.97 1.05 1iqoA18 VAL 62 HG23 -0.01 0.02 0.02 -0.04 0.95 0.95 1iqoA18 ASP 63 H -0.03 0.18 0.15 -0.55 8.40 8.15 1iqoA18 ASP 63 HA -0.02 0.06 0.44 -0.75 4.63 4.35 1iqoA18 ASP 63 HB2 -0.02 0.08 -0.44 -0.04 2.71 2.29 1iqoA18 ASP 63 HB3 -0.03 0.08 0.12 -0.04 2.70 2.84 1iqoA18 GLU 64 H -0.05 0.82 0.22 -0.55 8.60 9.05 1iqoA18 GLU 64 HA -0.04 0.07 0.42 -0.75 4.29 3.99 1iqoA18 GLU 64 HB2 -0.04 0.00 0.14 -0.04 2.09 2.15 1iqoA18 GLU 64 HB3 -0.07 0.09 0.07 -0.04 1.99 2.05 1iqoA18 GLU 64 HG2 -0.03 0.00 0.07 -0.04 2.34 2.35 1iqoA18 GLU 64 HG3 -0.02 -0.00 0.07 -0.04 2.34 2.34 1iqoA18 ILE 65 H -0.17 0.11 -0.44 -0.55 8.25 7.20 1iqoA18 ILE 65 HA -0.27 0.26 0.75 -0.75 4.18 4.16 1iqoA18 ILE 65 HB -2.33 0.03 -0.04 -0.04 1.89 -0.49 1iqoA18 ILE 65 HG12 -0.25 0.03 -0.00 -0.04 1.49 1.23 1iqoA18 ILE 65 HG13 -0.33 -0.03 -0.20 -0.04 1.21 0.61 1iqoA18 ILE 65 HG23 -0.38 0.05 0.03 -0.04 0.93 0.59 1iqoA18 ILE 65 HD13 -0.18 -0.02 -0.43 -0.04 0.88 0.20 1iqoA18 ARG 66 H -0.11 -0.07 -0.19 -0.55 8.46 7.54 1iqoA18 ARG 66 HA 0.09 0.13 0.38 -0.75 4.34 4.19 1iqoA18 ARG 66 HB2 0.01 -0.12 0.15 -0.04 1.90 1.90 1iqoA18 ARG 66 HB3 -0.01 0.04 0.13 -0.04 1.80 1.93 1iqoA18 ARG 66 HG2 0.03 0.04 -0.08 -0.04 1.67 1.61 1iqoA18 ARG 66 HG3 0.06 0.04 0.03 -0.04 1.67 1.76 1iqoA18 ARG 66 HD2 0.02 0.01 0.02 -0.04 3.22 3.24 1iqoA18 ARG 66 HD3 0.01 -0.04 0.03 -0.04 3.22 3.17 1iqoA18 LYS 67 H -0.03 0.52 -0.11 -0.55 8.42 8.24 1iqoA18 LYS 67 HA -0.01 0.04 0.38 -0.75 4.32 3.98 1iqoA18 LYS 67 HB2 -0.03 0.15 0.05 -0.04 1.87 2.01 1iqoA18 LYS 67 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.71 1iqoA18 LYS 67 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.41 1iqoA18 LYS 67 HG3 -0.02 -0.06 0.09 -0.04 1.46 1.44 1iqoA18 LYS 67 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1iqoA18 LYS 67 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.62 1iqoA18 LYS 67 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1iqoA18 LYS 67 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1iqoA18 GLU 68 H -0.03 0.11 -0.68 -0.55 8.60 7.45 1iqoA18 GLU 68 HA -0.07 0.05 0.35 -0.75 4.29 3.87 1iqoA18 GLU 68 HB2 -0.01 0.06 0.19 -0.04 2.09 2.29 1iqoA18 GLU 68 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 1iqoA18 GLU 68 HG2 -0.04 -0.07 0.08 -0.04 2.34 2.27 1iqoA18 GLU 68 HG3 0.03 0.11 0.16 -0.04 2.34 2.60 1iqoA18 LEU 69 H 0.08 0.46 -0.19 -0.55 8.37 8.17 1iqoA18 LEU 69 HA 0.05 0.07 0.39 -0.75 4.35 4.10 1iqoA18 LEU 69 HB2 0.24 0.04 0.06 -0.04 1.64 1.94 1iqoA18 LEU 69 HB3 0.11 0.05 0.10 -0.04 1.64 1.86 1iqoA18 LEU 69 HG 0.03 -0.02 -0.19 -0.04 1.64 1.42 1iqoA18 LEU 69 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 1iqoA18 LEU 69 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 1iqoA18 GLU 70 H 0.02 0.49 -0.09 -0.55 8.60 8.47 1iqoA18 GLU 70 HA -0.02 0.01 0.33 -0.75 4.29 3.85 1iqoA18 GLU 70 HB2 -0.01 0.07 0.12 -0.04 2.09 2.22 1iqoA18 GLU 70 HB3 -0.02 -0.01 -0.05 -0.04 1.99 1.88 1iqoA18 GLU 70 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1iqoA18 GLU 70 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 1iqoA18 GLU 71 H -0.04 0.40 -0.61 -0.55 8.60 7.80 1iqoA18 GLU 71 HA -0.06 -0.03 0.37 -0.75 4.29 3.81 1iqoA18 GLU 71 HB2 -0.07 0.24 0.18 -0.04 2.09 2.41 1iqoA18 GLU 71 HB3 -0.06 -0.03 -0.04 -0.04 1.99 1.82 1iqoA18 GLU 71 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.21 1iqoA18 GLU 71 HG3 -0.04 0.03 0.02 -0.04 2.34 2.31 1iqoA18 ALA 72 H -0.08 0.39 -0.17 -0.55 8.40 7.98 1iqoA18 ALA 72 HA -0.29 0.06 0.48 -0.75 4.34 3.84 1iqoA18 ALA 72 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1iqoA18 GLY 73 H -0.12 0.31 -0.42 -0.55 8.43 7.64 1iqoA18 GLY 73 HA2 -0.14 -0.01 0.35 -0.51 4.01 3.70 1iqoA18 GLY 73 HA3 -0.09 -0.03 0.27 -0.51 4.01 3.65 1iqoA18 ALA 74 H -0.11 0.35 -0.11 -0.55 8.40 7.98 1iqoA18 ALA 74 HA -0.14 0.14 0.48 -0.75 4.34 4.07 1iqoA18 ALA 74 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.29 1iqoA18 LYS 75 H -0.14 0.34 -0.08 -0.55 8.42 7.97 1iqoA18 LYS 75 HA -0.04 0.09 0.81 -0.75 4.32 4.42 1iqoA18 LYS 75 HB2 -0.07 0.02 0.21 -0.04 1.87 1.99 1iqoA18 LYS 75 HB3 -0.05 0.15 0.01 -0.04 1.79 1.87 1iqoA18 LYS 75 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1iqoA18 LYS 75 HG3 -0.03 -0.21 0.15 -0.04 1.46 1.34 1iqoA18 LYS 75 HD2 -0.04 -0.01 -0.10 -0.04 1.69 1.50 1iqoA18 LYS 75 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.55 1iqoA18 LYS 75 HE2 -0.04 0.04 -0.20 -0.04 2.99 2.75 1iqoA18 LYS 75 HE3 -0.03 -0.04 -0.11 -0.04 2.99 2.77 1iqoA18 ILE 76 H -0.02 0.08 0.12 -0.55 8.25 7.87 1iqoA18 ILE 76 HA -0.01 -0.03 0.36 -0.75 4.18 3.75 1iqoA18 ILE 76 HB -0.01 0.02 0.10 -0.04 1.89 1.96 1iqoA18 ILE 76 HG12 -0.01 0.01 0.05 -0.04 1.49 1.49 1iqoA18 ILE 76 HG13 -0.01 0.02 0.07 -0.04 1.21 1.25 1iqoA18 ILE 76 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1iqoA18 ILE 76 HD13 -0.01 0.01 0.08 -0.04 0.88 0.92 1iqoA18 ASN 77 H 0.00 0.06 0.15 -0.55 8.53 8.19 1iqoA18 ASN 77 HA 0.02 -0.13 0.42 -0.75 4.76 4.32 1iqoA18 ASN 77 HB2 0.00 -0.04 -0.29 -0.04 2.88 2.51 1iqoA18 ASN 77 HB3 0.00 0.12 0.21 -0.04 2.79 3.09 1iqoA18 ASN 77 HD21 0.00 -0.01 -0.20 -0.04 7.03 6.79 1iqoA18 ASN 77 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 1iqoA18 HIS 78 H 0.07 -0.02 0.12 -0.55 8.41 8.04 1iqoA18 HIS 78 HA -0.06 0.30 0.74 -0.75 4.63 4.85 1iqoA18 HIS 78 HB2 -0.09 0.15 -0.03 -0.04 3.26 3.25 1iqoA18 HIS 78 HB3 -0.11 -0.11 0.05 -0.04 3.20 2.99 1iqoA18 HIS 78 HD2 -0.09 -0.02 0.10 -0.04 6.97 6.92 1iqoA18 HIS 78 HE1 -0.34 -0.08 -0.01 -0.04 7.75 7.27 1iqoA18 THR 79 H -0.01 -0.06 0.07 -0.55 8.28 7.73 1iqoA18 THR 79 HA -0.17 0.13 0.39 -0.75 4.39 3.99 1iqoA18 THR 79 HB -0.03 0.05 0.04 -0.04 4.32 4.33 1iqoA18 THR 79 HG23 -0.03 0.03 0.02 -0.04 1.22 1.20 1iqoA18 THR 80 H -0.02 0.09 -0.03 -0.55 8.28 7.78 1iqoA18 THR 80 HA -0.01 0.07 0.37 -0.75 4.39 4.07 1iqoA18 THR 80 HB -0.01 0.10 -0.03 -0.04 4.32 4.34 1iqoA18 THR 80 HG23 -0.02 0.01 -0.55 -0.04 1.22 0.62 1iqoA18 LEU 81 H -0.04 0.84 0.70 -0.55 8.37 9.32 1iqoA18 LEU 81 HA -0.03 0.06 0.39 -0.75 4.35 4.01 1iqoA18 LEU 81 HB2 -0.02 0.02 -0.55 -0.04 1.64 1.05 1iqoA18 LEU 81 HB3 -0.01 0.03 0.14 -0.04 1.64 1.77 1iqoA18 LEU 81 HG -0.02 0.01 0.02 -0.04 1.64 1.61 1iqoA18 LEU 81 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1iqoA18 LEU 81 HD23 -0.00 -0.01 0.09 -0.04 0.89 0.92 1iqoA18 LYS 82 H -0.01 0.02 -0.73 -0.55 8.42 7.15 1iqoA18 LYS 82 HA 0.01 0.20 0.58 -0.75 4.32 4.35 1iqoA18 LYS 82 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.84 1iqoA18 LYS 82 HB3 0.00 0.05 -0.06 -0.04 1.79 1.74 1iqoA18 LYS 82 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 1iqoA18 LYS 82 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.44 1iqoA18 LYS 82 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1iqoA18 LYS 82 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1iqoA18 LYS 82 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1iqoA18 LYS 82 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1iqoA18 ILE 83 H -0.00 0.11 0.02 -0.55 8.25 7.83 1iqoA18 ILE 83 HA 0.02 0.13 0.33 -0.75 4.18 3.91 1iqoA18 ILE 83 HB -0.04 0.08 -0.02 -0.04 1.89 1.87 1iqoA18 ILE 83 HG12 -0.02 0.13 -0.02 -0.04 1.49 1.55 1iqoA18 ILE 83 HG13 -0.01 -0.32 0.07 -0.04 1.21 0.90 1iqoA18 ILE 83 HG23 -0.01 0.02 0.01 -0.04 0.93 0.91 1iqoA18 ILE 83 HD13 -0.03 0.05 -0.19 -0.04 0.88 0.66 1iqoA18 LEU 84 H 0.01 0.01 -0.48 -0.55 8.37 7.35 1iqoA18 LEU 84 HA 0.09 0.09 0.41 -0.75 4.35 4.19 1iqoA18 LEU 84 HB2 -0.02 0.06 0.09 -0.04 1.64 1.73 1iqoA18 LEU 84 HB3 -0.00 0.06 0.02 -0.04 1.64 1.68 1iqoA18 LEU 84 HG 0.03 -0.04 -0.06 -0.04 1.64 1.53 1iqoA18 LEU 84 HD13 -0.03 0.01 0.06 -0.04 0.93 0.92 1iqoA18 LEU 84 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1iqoA18 GLU 85 H 0.02 0.23 -0.44 -0.55 8.60 7.88 1iqoA18 GLU 85 HA 0.03 0.04 0.47 -0.75 4.29 4.08 1iqoA18 GLU 85 HB2 0.02 0.15 0.26 -0.04 2.09 2.48 1iqoA18 GLU 85 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 1iqoA18 GLU 85 HG2 0.01 0.07 0.13 -0.04 2.34 2.52 1iqoA18 GLU 85 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 1iqoA18 GLY 86 H 0.05 0.27 -0.43 -0.55 8.43 7.77 1iqoA18 GLY 86 HA2 0.04 0.18 0.83 -0.51 4.01 4.54 1iqoA18 GLY 86 HA3 0.04 -0.02 0.30 -0.51 4.01 3.82 1iqoA18 HIS 87 H 0.12 0.11 -0.35 -0.55 8.41 7.73 1iqoA18 HIS 87 HA 0.02 0.16 0.96 -0.75 4.63 5.02 1iqoA18 HIS 87 HB2 0.01 0.06 0.00 -0.04 3.26 3.30 1iqoA18 HIS 87 HB3 0.01 -0.08 0.12 -0.04 3.20 3.21 1iqoA18 HIS 87 HD2 0.02 0.03 0.11 -0.04 6.97 7.09 1iqoA18 HIS 87 HE1 0.08 -0.01 -0.08 -0.04 7.75 7.70 1iqoA18 LEU 88 H 0.06 0.37 0.05 -0.55 8.37 8.30 1iqoA18 LEU 88 HA -0.06 0.15 0.72 -0.75 4.35 4.40 1iqoA18 LEU 88 HB2 0.06 0.17 0.17 -0.04 1.64 2.00 1iqoA18 LEU 88 HB3 0.12 -0.01 0.11 -0.04 1.64 1.81 1iqoA18 LEU 88 HG 0.05 -0.03 0.08 -0.04 1.64 1.69 1iqoA18 LEU 88 HD13 0.12 -0.01 0.09 -0.04 0.93 1.09 1iqoA18 LEU 88 HD23 0.06 -0.04 -0.12 -0.04 0.89 0.76