============================================================================= 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 -9.372 17.927 -7.495 -99.200 -91.000 PHE 10 1.000 7.463 2.729 -6.678 -99.200 -91.000 PHE 19 1.000 17.636 9.389 -7.335 -99.200 -91.000 PHE 22 1.000 9.100 3.937 2.118 -99.200 -91.000 TYR 25 0.840 8.994 -4.921 2.437 -99.200 -91.000 HIS 52 0.900 -5.076 1.397 0.855 -99.200 -91.000 PHE 55 1.000 2.533 -8.550 -1.980 -99.200 -91.000 TYR 59 0.840 -2.433 -5.890 -14.621 -99.200 -91.000 HIS 78 0.900 -8.203 -1.818 0.159 -99.200 -91.000 HIS 87 0.900 -7.790 -12.218 -6.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA20 LEU 1 HA -0.16 -0.08 0.15 -0.75 4.35 3.51 1iqoA20 LEU 1 HB2 -0.44 0.07 0.00 -0.04 1.64 1.23 1iqoA20 LEU 1 HB3 -0.81 -0.15 0.12 -0.04 1.64 0.76 1iqoA20 LEU 1 HG -0.27 -0.01 0.03 -0.04 1.64 1.35 1iqoA20 LEU 1 HD13 -0.12 -0.01 0.04 -0.04 0.93 0.80 1iqoA20 LEU 1 HD23 -0.13 0.00 0.03 -0.04 0.89 0.75 1iqoA20 PHE 2 H -0.63 0.01 0.07 -0.55 8.34 7.24 1iqoA20 PHE 2 HA -0.00 0.04 0.37 -0.75 4.62 4.28 1iqoA20 PHE 2 HB2 -0.00 0.02 0.10 -0.04 3.15 3.23 1iqoA20 PHE 2 HB3 -0.00 -0.02 0.12 -0.04 3.06 3.12 1iqoA20 PHE 2 HD2 -0.00 0.06 -0.26 -0.04 7.28 7.04 1iqoA20 PHE 2 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.30 1iqoA20 PHE 2 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1iqoA20 ILE 3 H 0.19 0.05 0.16 -0.55 8.25 8.10 1iqoA20 ILE 3 HA 0.08 0.12 0.55 -0.75 4.18 4.17 1iqoA20 ILE 3 HB 0.07 -0.05 0.14 -0.04 1.89 2.00 1iqoA20 ILE 3 HG12 0.04 0.06 0.05 -0.04 1.49 1.60 1iqoA20 ILE 3 HG13 0.07 -0.08 0.13 -0.04 1.21 1.29 1iqoA20 ILE 3 HG23 0.04 0.01 -0.10 -0.04 0.93 0.84 1iqoA20 ILE 3 HD13 0.02 0.00 0.04 -0.04 0.88 0.91 1iqoA20 ALA 4 H 0.08 0.21 0.20 -0.55 8.40 8.34 1iqoA20 ALA 4 HA 0.14 0.10 0.91 -0.75 4.34 4.74 1iqoA20 ALA 4 HB3 0.09 0.00 0.08 -0.04 1.41 1.54 1iqoA20 THR 5 H 0.05 0.12 0.14 -0.55 8.28 8.04 1iqoA20 THR 5 HA 0.02 0.33 0.82 -0.75 4.39 4.81 1iqoA20 THR 5 HB -0.00 -0.09 0.01 -0.04 4.32 4.19 1iqoA20 THR 5 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 1iqoA20 LEU 6 H 0.00 0.31 0.15 -0.55 8.37 8.28 1iqoA20 LEU 6 HA -0.00 0.15 0.81 -0.75 4.35 4.55 1iqoA20 LEU 6 HB2 -0.00 0.10 -0.10 -0.04 1.64 1.60 1iqoA20 LEU 6 HB3 -0.03 -0.13 0.19 -0.04 1.64 1.63 1iqoA20 LEU 6 HG -0.01 0.03 0.03 -0.04 1.64 1.64 1iqoA20 LEU 6 HD13 0.01 0.06 -0.10 -0.04 0.93 0.85 1iqoA20 LEU 6 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 1iqoA20 LYS 7 H -0.01 0.20 0.10 -0.55 8.42 8.15 1iqoA20 LYS 7 HA -0.04 0.36 1.14 -0.75 4.32 5.02 1iqoA20 LYS 7 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1iqoA20 LYS 7 HB3 -0.02 0.03 0.08 -0.04 1.79 1.84 1iqoA20 LYS 7 HG2 -0.03 0.04 -0.02 -0.04 1.46 1.41 1iqoA20 LYS 7 HG3 -0.02 -0.12 -0.25 -0.04 1.46 1.03 1iqoA20 LYS 7 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 1iqoA20 LYS 7 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.55 1iqoA20 LYS 7 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1iqoA20 LYS 7 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 1iqoA20 GLY 8 H -0.05 0.52 0.36 -0.55 8.43 8.72 1iqoA20 GLY 8 HA2 0.03 0.08 0.53 -0.51 4.01 4.14 1iqoA20 GLY 8 HA3 -0.01 0.05 0.30 -0.51 4.01 3.83 1iqoA20 ILE 9 H 0.13 0.21 0.15 -0.55 8.25 8.19 1iqoA20 ILE 9 HA 0.11 0.25 1.10 -0.75 4.18 4.88 1iqoA20 ILE 9 HB 0.09 -0.01 0.19 -0.04 1.89 2.13 1iqoA20 ILE 9 HG12 0.07 0.02 -0.02 -0.04 1.49 1.52 1iqoA20 ILE 9 HG13 0.07 0.08 -0.16 -0.04 1.21 1.15 1iqoA20 ILE 9 HG23 0.09 0.03 -0.05 -0.04 0.93 0.96 1iqoA20 ILE 9 HD13 0.06 -0.03 -0.07 -0.04 0.88 0.79 1iqoA20 PHE 10 H 0.23 0.37 0.12 -0.55 8.34 8.50 1iqoA20 PHE 10 HA 0.01 0.24 0.95 -0.75 4.62 5.07 1iqoA20 PHE 10 HB2 0.03 -0.06 0.04 -0.04 3.15 3.11 1iqoA20 PHE 10 HB3 0.03 -0.03 -0.07 -0.04 3.06 2.95 1iqoA20 PHE 10 HD2 0.03 -0.13 -0.40 -0.04 7.28 6.73 1iqoA20 PHE 10 HE2 0.03 -0.07 -0.04 -0.04 7.38 7.27 1iqoA20 PHE 10 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 1iqoA20 THR 11 H 0.01 0.29 -0.01 -0.55 8.28 8.02 1iqoA20 THR 11 HA 0.06 0.05 0.63 -0.75 4.39 4.37 1iqoA20 THR 11 HB -0.00 -0.15 -0.02 -0.04 4.32 4.11 1iqoA20 THR 11 HG23 0.02 0.03 -0.00 -0.04 1.22 1.23 1iqoA20 LEU 12 H 0.04 0.31 -0.01 -0.55 8.37 8.17 1iqoA20 LEU 12 HA 0.02 0.02 0.15 -0.75 4.35 3.79 1iqoA20 LEU 12 HB2 0.01 0.03 -0.08 -0.04 1.64 1.56 1iqoA20 LEU 12 HB3 -0.00 0.09 -0.09 -0.04 1.64 1.59 1iqoA20 LEU 12 HG -0.01 0.06 -0.03 -0.04 1.64 1.62 1iqoA20 LEU 12 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.76 1iqoA20 LEU 12 HD23 0.04 -0.04 -0.19 -0.04 0.89 0.66 1iqoA20 LYS 13 H -0.00 -0.02 -0.62 -0.55 8.42 7.22 1iqoA20 LYS 13 HA -0.01 0.20 0.55 -0.75 4.32 4.30 1iqoA20 LYS 13 HB2 -0.02 -0.13 0.05 -0.04 1.87 1.73 1iqoA20 LYS 13 HB3 -0.02 0.06 -0.04 -0.04 1.79 1.75 1iqoA20 LYS 13 HG2 -0.01 -0.06 -0.15 -0.04 1.46 1.21 1iqoA20 LYS 13 HG3 -0.01 -0.08 -0.25 -0.04 1.46 1.08 1iqoA20 LYS 13 HD2 -0.01 -0.01 -0.36 -0.04 1.69 1.27 1iqoA20 LYS 13 HD3 -0.01 0.07 -0.12 -0.04 1.68 1.58 1iqoA20 LYS 13 HE2 -0.01 0.13 -0.54 -0.04 2.99 2.53 1iqoA20 LYS 13 HE3 -0.00 -0.20 -0.26 -0.04 2.99 2.49 1iqoA20 ASP 14 H -0.04 0.00 -0.10 -0.55 8.40 7.72 1iqoA20 ASP 14 HA -0.08 0.23 0.61 -0.75 4.63 4.64 1iqoA20 ASP 14 HB2 -0.06 -0.05 0.06 -0.04 2.71 2.62 1iqoA20 ASP 14 HB3 -0.10 -0.04 0.18 -0.04 2.70 2.70 1iqoA20 LEU 15 H -0.06 0.34 -0.85 -0.55 8.37 7.25 1iqoA20 LEU 15 HA -0.14 -0.13 0.14 -0.75 4.35 3.47 1iqoA20 LEU 15 HB2 -0.00 0.07 -0.09 -0.04 1.64 1.57 1iqoA20 LEU 15 HB3 0.11 -0.21 -0.21 -0.04 1.64 1.28 1iqoA20 LEU 15 HG 0.02 0.22 -0.25 -0.04 1.64 1.58 1iqoA20 LEU 15 HD13 0.04 -0.03 -0.41 -0.04 0.93 0.49 1iqoA20 LEU 15 HD23 0.15 -0.10 -0.72 -0.04 0.89 0.17 1iqoA20 PRO 16 HA -0.29 0.11 0.40 -0.51 4.44 4.15 1iqoA20 PRO 16 HB2 -0.03 0.10 -0.21 -0.04 2.28 2.09 1iqoA20 PRO 16 HB3 0.04 0.10 -0.76 -0.04 2.02 1.36 1iqoA20 PRO 16 HG2 -0.02 0.13 -0.08 -0.04 2.03 2.02 1iqoA20 PRO 16 HG3 0.02 -0.15 -0.04 -0.04 2.03 1.81 1iqoA20 PRO 16 HD2 -0.11 0.15 -0.35 -0.04 3.68 3.33 1iqoA20 PRO 16 HD3 -0.06 0.06 -0.04 -0.04 3.65 3.57 1iqoA20 GLU 17 H -0.54 0.43 -0.68 -0.55 8.60 7.25 1iqoA20 GLU 17 HA -0.21 0.04 0.25 -0.75 4.29 3.62 1iqoA20 GLU 17 HB2 -0.26 0.09 0.14 -0.04 2.09 2.02 1iqoA20 GLU 17 HB3 -0.20 -0.13 0.05 -0.04 1.99 1.66 1iqoA20 GLU 17 HG2 -0.14 0.04 -0.07 -0.04 2.34 2.13 1iqoA20 GLU 17 HG3 -0.09 -0.01 0.04 -0.04 2.34 2.23 1iqoA20 GLU 18 H -0.18 -0.07 -0.49 -0.55 8.60 7.32 1iqoA20 GLU 18 HA -0.38 0.09 0.59 -0.75 4.29 3.85 1iqoA20 GLU 18 HB2 0.02 -0.10 0.10 -0.04 2.09 2.07 1iqoA20 GLU 18 HB3 0.12 0.00 0.01 -0.04 1.99 2.08 1iqoA20 GLU 18 HG2 -0.05 0.00 -0.04 -0.04 2.34 2.21 1iqoA20 GLU 18 HG3 0.04 -0.01 0.01 -0.04 2.34 2.33 1iqoA20 PHE 19 H 0.01 -0.09 -0.04 -0.55 8.34 7.67 1iqoA20 PHE 19 HA -0.00 0.16 0.44 -0.75 4.62 4.46 1iqoA20 PHE 19 HB2 0.03 -0.18 0.01 -0.04 3.15 2.97 1iqoA20 PHE 19 HB3 0.02 -0.01 -0.00 -0.04 3.06 3.03 1iqoA20 PHE 19 HD2 0.01 -0.11 -0.08 -0.04 7.28 7.05 1iqoA20 PHE 19 HE2 0.00 -0.07 0.01 -0.04 7.38 7.29 1iqoA20 PHE 19 HZ 0.00 -0.06 0.03 -0.04 7.32 7.25 1iqoA20 ARG 20 H 0.26 0.07 0.09 -0.55 8.46 8.32 1iqoA20 ARG 20 HA 0.17 0.11 0.33 -0.75 4.34 4.20 1iqoA20 ARG 20 HB2 0.23 -0.07 0.15 -0.04 1.90 2.16 1iqoA20 ARG 20 HB3 0.33 0.03 -0.01 -0.04 1.80 2.11 1iqoA20 ARG 20 HG2 0.18 -0.01 0.09 -0.04 1.67 1.88 1iqoA20 ARG 20 HG3 0.17 -0.00 0.05 -0.04 1.67 1.84 1iqoA20 ARG 20 HD2 0.12 0.02 -0.00 -0.04 3.22 3.32 1iqoA20 ARG 20 HD3 0.20 -0.01 -0.01 -0.04 3.22 3.36 1iqoA20 PRO 21 HA 0.13 -0.01 0.54 -0.51 4.44 4.59 1iqoA20 PRO 21 HB2 0.06 -0.05 0.08 -0.04 2.28 2.32 1iqoA20 PRO 21 HB3 0.06 0.12 0.11 -0.04 2.02 2.26 1iqoA20 PRO 21 HG2 0.03 -0.01 0.17 -0.04 2.03 2.18 1iqoA20 PRO 21 HG3 0.05 0.06 0.10 -0.04 2.03 2.20 1iqoA20 PRO 21 HD2 0.08 0.02 0.13 -0.04 3.68 3.87 1iqoA20 PRO 21 HD3 0.11 0.25 0.11 -0.04 3.65 4.08 1iqoA20 PHE 22 H 0.37 0.21 0.10 -0.55 8.34 8.46 1iqoA20 PHE 22 HA 0.14 0.27 0.79 -0.75 4.62 5.06 1iqoA20 PHE 22 HB2 0.19 0.06 0.07 -0.04 3.15 3.44 1iqoA20 PHE 22 HB3 0.16 -0.00 0.02 -0.04 3.06 3.19 1iqoA20 PHE 22 HD2 0.11 -0.02 -0.17 -0.04 7.28 7.16 1iqoA20 PHE 22 HE2 0.05 0.01 -0.06 -0.04 7.38 7.33 1iqoA20 PHE 22 HZ 0.03 0.02 -0.04 -0.04 7.32 7.28 1iqoA20 VAL 23 H 0.40 0.19 0.07 -0.55 8.24 8.35 1iqoA20 VAL 23 HA 0.15 0.13 0.37 -0.75 4.13 4.03 1iqoA20 VAL 23 HB 0.06 0.02 0.02 -0.04 2.12 2.18 1iqoA20 VAL 23 HG13 0.14 0.02 -0.03 -0.04 0.97 1.06 1iqoA20 VAL 23 HG23 0.36 0.02 -0.11 -0.04 0.95 1.18 1iqoA20 ASP 24 H 0.16 0.02 -0.87 -0.55 8.40 7.17 1iqoA20 ASP 24 HA 0.03 0.12 0.24 -0.75 4.63 4.27 1iqoA20 ASP 24 HB2 0.04 0.08 -0.03 -0.04 2.71 2.76 1iqoA20 ASP 24 HB3 0.06 -0.05 -0.06 -0.04 2.70 2.62 1iqoA20 TYR 25 H 0.20 0.32 -0.63 -0.55 8.29 7.63 1iqoA20 TYR 25 HA 0.01 0.09 0.27 -0.75 4.56 4.18 1iqoA20 TYR 25 HB2 0.00 0.02 0.01 -0.04 3.06 3.06 1iqoA20 TYR 25 HB3 0.01 0.11 0.04 -0.04 2.98 3.10 1iqoA20 TYR 25 HD2 0.04 0.15 -0.12 -0.04 7.15 7.18 1iqoA20 TYR 25 HE2 0.08 -0.02 -0.09 -0.04 6.85 6.78 1iqoA20 LYS 26 H -0.58 0.65 -0.23 -0.55 8.42 7.71 1iqoA20 LYS 26 HA -0.42 0.05 0.46 -0.75 4.32 3.66 1iqoA20 LYS 26 HB2 -0.61 -0.05 0.08 -0.04 1.87 1.24 1iqoA20 LYS 26 HB3 -0.26 0.16 0.09 -0.04 1.79 1.75 1iqoA20 LYS 26 HG2 -0.10 -0.05 -0.05 -0.04 1.46 1.22 1iqoA20 LYS 26 HG3 -0.18 0.03 -0.23 -0.04 1.46 1.04 1iqoA20 LYS 26 HD2 -0.30 -0.01 0.13 -0.04 1.69 1.47 1iqoA20 LYS 26 HD3 -0.51 -0.01 0.01 -0.04 1.68 1.12 1iqoA20 LYS 26 HE2 -0.31 0.02 -0.03 -0.04 2.99 2.62 1iqoA20 LYS 26 HE3 -0.30 0.00 0.04 -0.04 2.99 2.69 1iqoA20 ALA 27 H -0.11 0.29 -0.34 -0.55 8.40 7.70 1iqoA20 ALA 27 HA -0.06 0.10 0.49 -0.75 4.34 4.12 1iqoA20 ALA 27 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 1iqoA20 GLY 28 H -0.03 0.25 -0.65 -0.55 8.43 7.46 1iqoA20 GLY 28 HA2 -0.01 -0.08 0.63 -0.51 4.01 4.04 1iqoA20 GLY 28 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 1iqoA20 LEU 29 H -0.02 0.23 -0.13 -0.55 8.37 7.91 1iqoA20 LEU 29 HA 0.10 0.06 0.48 -0.75 4.35 4.23 1iqoA20 LEU 29 HB2 0.15 -0.06 0.11 -0.04 1.64 1.80 1iqoA20 LEU 29 HB3 0.06 0.11 0.17 -0.04 1.64 1.94 1iqoA20 LEU 29 HG 0.01 -0.00 -0.31 -0.04 1.64 1.29 1iqoA20 LEU 29 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 1iqoA20 LEU 29 HD23 -0.07 0.03 -0.04 -0.04 0.89 0.78 1iqoA20 GLU 30 H -0.00 -0.10 -0.65 -0.55 8.60 7.30 1iqoA20 GLU 30 HA 0.01 0.11 0.36 -0.75 4.29 4.01 1iqoA20 GLU 30 HB2 0.00 0.21 -0.07 -0.04 2.09 2.19 1iqoA20 GLU 30 HB3 -0.01 -0.04 -0.07 -0.04 1.99 1.83 1iqoA20 GLU 30 HG2 -0.00 0.00 -0.06 -0.04 2.34 2.24 1iqoA20 GLU 30 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 1iqoA20 LYS 31 H 0.00 0.27 -0.02 -0.55 8.42 8.12 1iqoA20 LYS 31 HA -0.00 0.03 0.35 -0.75 4.32 3.95 1iqoA20 LYS 31 HB2 -0.00 0.00 0.17 -0.04 1.87 2.00 1iqoA20 LYS 31 HB3 -0.00 -0.02 -0.07 -0.04 1.79 1.65 1iqoA20 LYS 31 HG2 -0.01 -0.04 -0.19 -0.04 1.46 1.18 1iqoA20 LYS 31 HG3 -0.01 0.24 0.15 -0.04 1.46 1.80 1iqoA20 LYS 31 HD2 -0.01 -0.01 0.11 -0.04 1.69 1.74 1iqoA20 LYS 31 HD3 -0.00 -0.03 0.04 -0.04 1.68 1.64 1iqoA20 LYS 31 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1iqoA20 LYS 31 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1iqoA20 LYS 32 H -0.01 -0.11 -0.42 -0.55 8.42 7.32 1iqoA20 LYS 32 HA -0.02 0.20 0.67 -0.75 4.32 4.41 1iqoA20 LYS 32 HB2 -0.04 0.01 -0.14 -0.04 1.87 1.65 1iqoA20 LYS 32 HB3 -0.05 0.02 -0.17 -0.04 1.79 1.55 1iqoA20 LYS 32 HG2 -0.05 -0.04 0.16 -0.04 1.46 1.49 1iqoA20 LYS 32 HG3 -0.04 0.01 0.07 -0.04 1.46 1.46 1iqoA20 LYS 32 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.55 1iqoA20 LYS 32 HD3 -0.11 0.07 0.04 -0.04 1.68 1.63 1iqoA20 LYS 32 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 1iqoA20 LYS 32 HE3 -0.05 0.01 0.00 -0.04 2.99 2.91 1iqoA20 LYS 33 H -0.01 -0.01 -0.54 -0.55 8.42 7.30 1iqoA20 LYS 33 HA -0.01 0.22 0.65 -0.75 4.32 4.42 1iqoA20 LYS 33 HB2 -0.00 -0.12 0.12 -0.04 1.87 1.82 1iqoA20 LYS 33 HB3 -0.01 -0.02 0.18 -0.04 1.79 1.90 1iqoA20 LYS 33 HG2 -0.00 -0.01 -0.00 -0.04 1.46 1.40 1iqoA20 LYS 33 HG3 -0.01 0.09 -0.01 -0.04 1.46 1.50 1iqoA20 LYS 33 HD2 0.00 -0.06 0.00 -0.04 1.69 1.59 1iqoA20 LYS 33 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1iqoA20 LYS 33 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1iqoA20 LYS 33 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1iqoA20 LEU 34 H -0.01 0.31 0.24 -0.55 8.37 8.36 1iqoA20 LEU 34 HA -0.01 0.15 0.66 -0.75 4.35 4.39 1iqoA20 LEU 34 HB2 -0.01 -0.00 0.10 -0.04 1.64 1.68 1iqoA20 LEU 34 HB3 -0.01 -0.13 0.17 -0.04 1.64 1.63 1iqoA20 LEU 34 HG -0.01 -0.03 0.01 -0.04 1.64 1.56 1iqoA20 LEU 34 HD13 -0.01 -0.02 -0.45 -0.04 0.93 0.41 1iqoA20 LEU 34 HD23 -0.02 -0.01 0.11 -0.04 0.89 0.93 1iqoA20 SER 35 H -0.01 0.09 0.10 -0.55 8.46 8.09 1iqoA20 SER 35 HA -0.01 0.24 0.75 -0.75 4.49 4.71 1iqoA20 SER 35 HB2 -0.00 0.01 0.06 -0.04 3.95 3.98 1iqoA20 SER 35 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 1iqoA20 ASP 36 H -0.01 0.16 0.10 -0.55 8.40 8.10 1iqoA20 ASP 36 HA -0.00 -0.02 0.42 -0.75 4.63 4.27 1iqoA20 ASP 36 HB2 -0.01 0.00 0.15 -0.04 2.71 2.81 1iqoA20 ASP 36 HB3 -0.01 0.02 0.23 -0.04 2.70 2.90 1iqoA20 ASP 37 H 0.00 0.14 0.42 -0.55 8.40 8.41 1iqoA20 ASP 37 HA 0.00 0.09 0.55 -0.75 4.63 4.52 1iqoA20 ASP 37 HB2 -0.00 0.07 -0.27 -0.04 2.71 2.47 1iqoA20 ASP 37 HB3 0.00 -0.03 -0.04 -0.04 2.70 2.59 1iqoA20 ASP 38 H 0.01 0.14 0.26 -0.55 8.40 8.26 1iqoA20 ASP 38 HA 0.03 0.26 0.70 -0.75 4.63 4.85 1iqoA20 ASP 38 HB2 0.00 -0.00 0.19 -0.04 2.71 2.86 1iqoA20 ASP 38 HB3 0.01 -0.07 0.03 -0.04 2.70 2.64 1iqoA20 GLU 39 H 0.06 0.41 0.31 -0.55 8.60 8.83 1iqoA20 GLU 39 HA 0.06 -0.19 0.82 -0.75 4.29 4.24 1iqoA20 GLU 39 HB2 0.09 0.06 -0.04 -0.04 2.09 2.15 1iqoA20 GLU 39 HB3 0.08 -0.03 0.06 -0.04 1.99 2.06 1iqoA20 GLU 39 HG2 0.04 0.08 -0.32 -0.04 2.34 2.10 1iqoA20 GLU 39 HG3 0.04 0.14 -0.45 -0.04 2.34 2.02 1iqoA20 ILE 40 H 0.11 0.37 0.24 -0.55 8.25 8.42 1iqoA20 ILE 40 HA 0.10 -0.01 1.04 -0.75 4.18 4.56 1iqoA20 ILE 40 HB 0.15 0.02 0.06 -0.04 1.89 2.08 1iqoA20 ILE 40 HG12 0.13 0.07 -0.18 -0.04 1.49 1.47 1iqoA20 ILE 40 HG13 0.10 -0.09 -0.39 -0.04 1.21 0.80 1iqoA20 ILE 40 HG23 0.09 -0.01 0.00 -0.04 0.93 0.97 1iqoA20 ILE 40 HD13 0.10 -0.02 -0.16 -0.04 0.88 0.75 1iqoA20 ALA 41 H 0.01 0.75 0.36 -0.55 8.40 8.97 1iqoA20 ALA 41 HA 0.00 0.19 1.10 -0.75 4.34 4.88 1iqoA20 ALA 41 HB3 -0.04 0.00 -0.04 -0.04 1.41 1.29 1iqoA20 ILE 42 H -0.09 0.40 0.26 -0.55 8.25 8.28 1iqoA20 ILE 42 HA -0.10 0.14 1.05 -0.75 4.18 4.52 1iqoA20 ILE 42 HB -0.22 0.07 0.00 -0.04 1.89 1.70 1iqoA20 ILE 42 HG12 -0.22 -0.01 0.18 -0.04 1.49 1.39 1iqoA20 ILE 42 HG13 -0.61 0.01 -0.09 -0.04 1.21 0.48 1iqoA20 ILE 42 HG23 -0.24 -0.01 -0.06 -0.04 0.93 0.58 1iqoA20 ILE 42 HD13 -0.50 -0.04 -0.23 -0.04 0.88 0.07 1iqoA20 ILE 43 H -0.04 0.43 0.23 -0.55 8.25 8.32 1iqoA20 ILE 43 HA -0.04 0.24 0.98 -0.75 4.18 4.61 1iqoA20 ILE 43 HB -0.03 -0.00 0.00 -0.04 1.89 1.82 1iqoA20 ILE 43 HG12 -0.05 0.02 -0.19 -0.04 1.49 1.23 1iqoA20 ILE 43 HG13 -0.05 -0.14 -0.77 -0.04 1.21 0.20 1iqoA20 ILE 43 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.69 1iqoA20 ILE 43 HD13 -0.06 0.00 -0.21 -0.04 0.88 0.57 1iqoA20 SER 44 H -0.01 0.74 0.26 -0.55 8.46 8.91 1iqoA20 SER 44 HA 0.12 0.09 1.10 -0.75 4.49 5.04 1iqoA20 SER 44 HB2 -0.03 0.05 0.04 -0.04 3.95 3.96 1iqoA20 SER 44 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 1iqoA20 ILE 45 H 0.18 0.24 0.18 -0.55 8.25 8.30 1iqoA20 ILE 45 HA 0.03 0.09 0.62 -0.75 4.18 4.17 1iqoA20 ILE 45 HB 0.13 -0.02 0.11 -0.04 1.89 2.08 1iqoA20 ILE 45 HG12 0.09 -0.08 0.02 -0.04 1.49 1.48 1iqoA20 ILE 45 HG13 0.04 0.06 0.03 -0.04 1.21 1.30 1iqoA20 ILE 45 HG23 0.03 0.02 0.03 -0.04 0.93 0.97 1iqoA20 ILE 45 HD13 -0.06 0.03 -0.07 -0.04 0.88 0.74 1iqoA20 LYS 46 H 0.05 0.25 0.07 -0.55 8.42 8.24 1iqoA20 LYS 46 HA 0.02 0.17 0.55 -0.75 4.32 4.30 1iqoA20 LYS 46 HB2 0.03 0.01 -0.13 -0.04 1.87 1.75 1iqoA20 LYS 46 HB3 0.01 -0.31 0.08 -0.04 1.79 1.53 1iqoA20 LYS 46 HG2 0.01 -0.07 0.14 -0.04 1.46 1.50 1iqoA20 LYS 46 HG3 0.02 0.44 0.30 -0.04 1.46 2.18 1iqoA20 LYS 46 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1iqoA20 LYS 46 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 1iqoA20 LYS 46 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1iqoA20 LYS 46 HE3 0.01 0.02 0.07 -0.04 2.99 3.04 1iqoA20 GLY 47 H 0.00 0.26 0.08 -0.55 8.43 8.22 1iqoA20 GLY 47 HA2 -0.02 0.07 0.29 -0.51 4.01 3.84 1iqoA20 GLY 47 HA3 -0.01 0.07 0.28 -0.51 4.01 3.83 1iqoA20 THR 48 H -0.00 0.00 -0.32 -0.55 8.28 7.41 1iqoA20 THR 48 HA -0.01 0.15 0.54 -0.75 4.39 4.33 1iqoA20 THR 48 HB -0.00 -0.01 0.00 -0.04 4.32 4.26 1iqoA20 THR 48 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.17 1iqoA20 GLN 49 H -0.00 -0.05 -0.30 -0.55 8.47 7.58 1iqoA20 GLN 49 HA -0.00 0.11 0.61 -0.75 4.36 4.33 1iqoA20 GLN 49 HB2 0.01 -0.07 0.10 -0.04 2.15 2.15 1iqoA20 GLN 49 HB3 0.02 -0.01 0.18 -0.04 2.02 2.17 1iqoA20 GLN 49 HG2 0.03 -0.00 -0.01 -0.04 2.40 2.38 1iqoA20 GLN 49 HG3 0.01 0.01 -0.01 -0.04 2.39 2.36 1iqoA20 GLN 49 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1iqoA20 GLN 49 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1iqoA20 SER 50 H -0.01 0.44 0.25 -0.55 8.46 8.59 1iqoA20 SER 50 HA -0.08 0.07 0.35 -0.75 4.49 4.08 1iqoA20 SER 50 HB2 -0.07 0.14 -0.35 -0.04 3.95 3.63 1iqoA20 SER 50 HB3 -0.19 -0.03 -0.08 -0.04 3.93 3.59 1iqoA20 ASN 51 H -0.18 0.16 0.18 -0.55 8.53 8.14 1iqoA20 ASN 51 HA -0.07 0.11 1.02 -0.75 4.76 5.06 1iqoA20 ASN 51 HB2 -0.09 0.01 0.06 -0.04 2.88 2.83 1iqoA20 ASN 51 HB3 -0.08 0.02 -0.02 -0.04 2.79 2.66 1iqoA20 ASN 51 HD21 -0.07 0.00 -0.15 -0.04 7.03 6.78 1iqoA20 ASN 51 HD22 -0.04 0.00 -0.07 -0.04 7.74 7.59 1iqoA20 HIS 52 H 0.01 0.30 0.28 -0.55 8.41 8.46 1iqoA20 HIS 52 HA -0.11 0.13 0.90 -0.75 4.63 4.80 1iqoA20 HIS 52 HB2 -0.05 0.18 0.18 -0.04 3.26 3.53 1iqoA20 HIS 52 HB3 -0.13 -0.03 0.05 -0.04 3.20 3.05 1iqoA20 HIS 52 HD2 -0.68 -0.04 0.00 -0.04 6.97 6.21 1iqoA20 HIS 52 HE1 0.03 -0.03 -0.08 -0.04 7.75 7.63 1iqoA20 VAL 53 H -0.05 0.24 0.16 -0.55 8.24 8.03 1iqoA20 VAL 53 HA -0.07 0.13 1.01 -0.75 4.13 4.45 1iqoA20 VAL 53 HB 0.00 0.00 -0.12 -0.04 2.12 1.96 1iqoA20 VAL 53 HG13 0.02 -0.00 0.05 -0.04 0.97 1.00 1iqoA20 VAL 53 HG23 0.04 0.01 -0.11 -0.04 0.95 0.85 1iqoA20 LEU 54 H -0.13 0.51 0.30 -0.55 8.37 8.49 1iqoA20 LEU 54 HA -0.68 0.15 0.96 -0.75 4.35 4.03 1iqoA20 LEU 54 HB2 -0.15 0.09 0.08 -0.04 1.64 1.62 1iqoA20 LEU 54 HB3 -0.24 0.03 0.02 -0.04 1.64 1.41 1iqoA20 LEU 54 HG -0.11 -0.09 -0.36 -0.04 1.64 1.03 1iqoA20 LEU 54 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.75 1iqoA20 LEU 54 HD23 -0.24 0.07 0.07 -0.04 0.89 0.75 1iqoA20 PHE 55 H -1.03 0.19 0.20 -0.55 8.34 7.15 1iqoA20 PHE 55 HA -0.01 0.07 1.06 -0.75 4.62 4.98 1iqoA20 PHE 55 HB2 -0.02 0.04 -0.07 -0.04 3.15 3.07 1iqoA20 PHE 55 HB3 -0.02 0.05 0.08 -0.04 3.06 3.12 1iqoA20 PHE 55 HD2 -0.03 -0.01 -0.04 -0.04 7.28 7.16 1iqoA20 PHE 55 HE2 -0.00 0.00 -0.00 -0.04 7.38 7.34 1iqoA20 PHE 55 HZ 0.02 0.02 0.02 -0.04 7.32 7.33 1iqoA20 LEU 56 H 0.13 0.40 0.24 -0.55 8.37 8.60 1iqoA20 LEU 56 HA 0.05 0.10 0.88 -0.75 4.35 4.62 1iqoA20 LEU 56 HB2 0.12 0.08 -0.05 -0.04 1.64 1.75 1iqoA20 LEU 56 HB3 0.13 -0.04 -0.17 -0.04 1.64 1.52 1iqoA20 LEU 56 HG 0.03 -0.10 -0.29 -0.04 1.64 1.24 1iqoA20 LEU 56 HD13 0.17 0.02 -0.25 -0.04 0.93 0.82 1iqoA20 LEU 56 HD23 -0.14 0.01 -0.17 -0.04 0.89 0.55 1iqoA20 SER 57 H 0.06 0.15 0.12 -0.55 8.46 8.24 1iqoA20 SER 57 HA 0.05 0.14 0.52 -0.75 4.49 4.44 1iqoA20 SER 57 HB2 0.05 0.01 0.11 -0.04 3.95 4.08 1iqoA20 SER 57 HB3 0.05 -0.04 0.03 -0.04 3.93 3.93 1iqoA20 SER 58 H 0.09 -0.07 -0.10 -0.55 8.46 7.84 1iqoA20 SER 58 HA 0.06 0.30 0.79 -0.75 4.49 4.88 1iqoA20 SER 58 HB2 0.07 -0.08 0.04 -0.04 3.95 3.94 1iqoA20 SER 58 HB3 0.06 -0.02 -0.01 -0.04 3.93 3.92 1iqoA20 TYR 59 H 0.15 0.06 0.06 -0.55 8.29 8.01 1iqoA20 TYR 59 HA 0.02 -0.08 0.33 -0.75 4.56 4.07 1iqoA20 TYR 59 HB2 0.02 -0.06 -0.07 -0.04 3.06 2.90 1iqoA20 TYR 59 HB3 0.02 0.22 -0.10 -0.04 2.98 3.08 1iqoA20 TYR 59 HD2 0.01 -0.01 -0.06 -0.04 7.15 7.05 1iqoA20 TYR 59 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1iqoA20 ASN 60 H 0.02 0.10 -0.12 -0.55 8.53 7.97 1iqoA20 ASN 60 HA -0.24 0.14 0.68 -0.75 4.76 4.58 1iqoA20 ASN 60 HB2 -0.06 0.02 -0.01 -0.04 2.88 2.79 1iqoA20 ASN 60 HB3 -0.05 0.19 -0.19 -0.04 2.79 2.69 1iqoA20 ASN 60 HD21 0.01 0.11 -0.51 -0.04 7.03 6.60 1iqoA20 ASN 60 HD22 0.02 -0.00 -0.11 -0.04 7.74 7.61 1iqoA20 SER 61 H -0.27 0.16 0.00 -0.55 8.46 7.81 1iqoA20 SER 61 HA -0.08 -0.01 0.34 -0.75 4.49 3.99 1iqoA20 SER 61 HB2 -0.06 0.01 -0.07 -0.04 3.95 3.79 1iqoA20 SER 61 HB3 -0.04 0.21 0.14 -0.04 3.93 4.20 1iqoA20 VAL 62 H 0.01 0.16 -0.03 -0.55 8.24 7.84 1iqoA20 VAL 62 HA 0.04 0.15 0.59 -0.75 4.13 4.14 1iqoA20 VAL 62 HB 0.08 -0.19 0.02 -0.04 2.12 1.99 1iqoA20 VAL 62 HG13 0.04 0.09 0.02 -0.04 0.97 1.09 1iqoA20 VAL 62 HG23 0.19 -0.01 -0.15 -0.04 0.95 0.94 1iqoA20 ASP 63 H 0.04 0.28 0.13 -0.55 8.40 8.30 1iqoA20 ASP 63 HA 0.06 0.12 0.46 -0.75 4.63 4.51 1iqoA20 ASP 63 HB2 0.02 0.07 0.06 -0.04 2.71 2.82 1iqoA20 ASP 63 HB3 0.02 0.06 0.10 -0.04 2.70 2.84 1iqoA20 GLU 64 H 0.04 0.07 -0.18 -0.55 8.60 7.99 1iqoA20 GLU 64 HA 0.02 0.15 0.38 -0.75 4.29 4.08 1iqoA20 GLU 64 HB2 0.02 0.04 0.10 -0.04 2.09 2.22 1iqoA20 GLU 64 HB3 0.04 -0.07 0.08 -0.04 1.99 2.00 1iqoA20 GLU 64 HG2 0.01 0.04 -0.09 -0.04 2.34 2.26 1iqoA20 GLU 64 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 1iqoA20 ILE 65 H 0.08 0.11 -0.15 -0.55 8.25 7.73 1iqoA20 ILE 65 HA 0.00 0.12 0.44 -0.75 4.18 3.99 1iqoA20 ILE 65 HB 0.15 0.04 0.02 -0.04 1.89 2.07 1iqoA20 ILE 65 HG12 0.08 0.09 0.02 -0.04 1.49 1.64 1iqoA20 ILE 65 HG13 0.11 -0.07 0.05 -0.04 1.21 1.25 1iqoA20 ILE 65 HG23 -0.27 0.02 -0.03 -0.04 0.93 0.60 1iqoA20 ILE 65 HD13 0.19 0.00 0.03 -0.04 0.88 1.07 1iqoA20 ARG 66 H 0.10 0.27 -0.33 -0.55 8.46 7.95 1iqoA20 ARG 66 HA -0.01 0.04 0.38 -0.75 4.34 4.00 1iqoA20 ARG 66 HB2 0.18 0.04 0.11 -0.04 1.90 2.18 1iqoA20 ARG 66 HB3 0.06 0.07 0.11 -0.04 1.80 2.00 1iqoA20 ARG 66 HG2 0.04 0.02 -0.04 -0.04 1.67 1.65 1iqoA20 ARG 66 HG3 0.12 -0.01 0.02 -0.04 1.67 1.76 1iqoA20 ARG 66 HD2 0.06 -0.02 -0.03 -0.04 3.22 3.19 1iqoA20 ARG 66 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.17 1iqoA20 LYS 67 H 0.01 0.48 -0.28 -0.55 8.42 8.08 1iqoA20 LYS 67 HA -0.01 0.08 0.57 -0.75 4.32 4.21 1iqoA20 LYS 67 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 1iqoA20 LYS 67 HB3 -0.00 0.08 0.12 -0.04 1.79 1.95 1iqoA20 LYS 67 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 1iqoA20 LYS 67 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1iqoA20 LYS 67 HD2 -0.01 0.04 -0.12 -0.04 1.69 1.56 1iqoA20 LYS 67 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.55 1iqoA20 LYS 67 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1iqoA20 LYS 67 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 1iqoA20 GLU 68 H -0.01 0.38 -0.12 -0.55 8.60 8.30 1iqoA20 GLU 68 HA -0.02 0.08 0.46 -0.75 4.29 4.05 1iqoA20 GLU 68 HB2 0.00 0.10 0.11 -0.04 2.09 2.26 1iqoA20 GLU 68 HB3 0.01 -0.06 0.17 -0.04 1.99 2.08 1iqoA20 GLU 68 HG2 0.00 0.00 0.02 -0.04 2.34 2.33 1iqoA20 GLU 68 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.29 1iqoA20 LEU 69 H -0.07 0.66 0.03 -0.55 8.37 8.44 1iqoA20 LEU 69 HA -0.08 0.07 0.37 -0.75 4.35 3.96 1iqoA20 LEU 69 HB2 -0.18 0.04 0.11 -0.04 1.64 1.56 1iqoA20 LEU 69 HB3 -0.14 0.00 0.04 -0.04 1.64 1.50 1iqoA20 LEU 69 HG -0.10 -0.00 -0.16 -0.04 1.64 1.33 1iqoA20 LEU 69 HD13 -0.13 0.00 -0.06 -0.04 0.93 0.71 1iqoA20 LEU 69 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 1iqoA20 GLU 70 H -0.06 0.34 -0.27 -0.55 8.60 8.07 1iqoA20 GLU 70 HA -0.06 -0.01 0.30 -0.75 4.29 3.77 1iqoA20 GLU 70 HB2 -0.03 0.23 0.18 -0.04 2.09 2.43 1iqoA20 GLU 70 HB3 -0.03 -0.04 -0.02 -0.04 1.99 1.85 1iqoA20 GLU 70 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 1iqoA20 GLU 70 HG3 -0.03 0.01 0.09 -0.04 2.34 2.37 1iqoA20 GLU 71 H -0.06 0.25 -0.89 -0.55 8.60 7.35 1iqoA20 GLU 71 HA -0.06 -0.06 0.46 -0.75 4.29 3.88 1iqoA20 GLU 71 HB2 -0.05 0.24 0.26 -0.04 2.09 2.51 1iqoA20 GLU 71 HB3 -0.06 0.04 -0.01 -0.04 1.99 1.92 1iqoA20 GLU 71 HG2 -0.05 -0.19 0.10 -0.04 2.34 2.16 1iqoA20 GLU 71 HG3 -0.04 -0.01 0.07 -0.04 2.34 2.32 1iqoA20 ALA 72 H -0.10 0.37 -0.08 -0.55 8.40 8.04 1iqoA20 ALA 72 HA -0.28 0.45 0.26 -0.75 4.34 4.01 1iqoA20 ALA 72 HB3 -0.16 -0.04 0.02 -0.04 1.41 1.19 1iqoA20 GLY 73 H -0.12 0.16 -0.85 -0.55 8.43 7.08 1iqoA20 GLY 73 HA2 -0.15 0.02 0.42 -0.51 4.01 3.79 1iqoA20 GLY 73 HA3 -0.09 -0.05 0.21 -0.51 4.01 3.57 1iqoA20 ALA 74 H -0.08 0.29 0.08 -0.55 8.40 8.14 1iqoA20 ALA 74 HA -0.06 0.19 0.86 -0.75 4.34 4.58 1iqoA20 ALA 74 HB3 -0.03 -0.04 0.02 -0.04 1.41 1.32 1iqoA20 LYS 75 H -0.09 0.18 -0.01 -0.55 8.42 7.94 1iqoA20 LYS 75 HA -0.05 0.08 0.77 -0.75 4.32 4.37 1iqoA20 LYS 75 HB2 -0.05 -0.06 0.17 -0.04 1.87 1.89 1iqoA20 LYS 75 HB3 -0.07 0.03 0.31 -0.04 1.79 2.02 1iqoA20 LYS 75 HG2 -0.04 -0.02 0.09 -0.04 1.46 1.46 1iqoA20 LYS 75 HG3 -0.04 -0.03 0.14 -0.04 1.46 1.49 1iqoA20 LYS 75 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 1iqoA20 LYS 75 HD3 -0.03 0.05 -0.05 -0.04 1.68 1.61 1iqoA20 LYS 75 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1iqoA20 LYS 75 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1iqoA20 ILE 76 H -0.06 -0.03 0.10 -0.55 8.25 7.71 1iqoA20 ILE 76 HA -0.05 -0.10 0.33 -0.75 4.18 3.61 1iqoA20 ILE 76 HB -0.06 0.03 -0.01 -0.04 1.89 1.81 1iqoA20 ILE 76 HG12 -0.03 -0.02 0.07 -0.04 1.49 1.47 1iqoA20 ILE 76 HG13 -0.04 -0.04 0.11 -0.04 1.21 1.20 1iqoA20 ILE 76 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1iqoA20 ILE 76 HD13 -0.03 -0.00 0.00 -0.04 0.88 0.81 1iqoA20 ASN 77 H -0.06 -0.04 0.13 -0.55 8.53 8.02 1iqoA20 ASN 77 HA -0.20 0.23 0.35 -0.75 4.76 4.39 1iqoA20 ASN 77 HB2 -0.00 -0.06 0.05 -0.04 2.88 2.82 1iqoA20 ASN 77 HB3 0.05 -0.12 0.20 -0.04 2.79 2.87 1iqoA20 ASN 77 HD21 -0.00 0.06 0.04 -0.04 7.03 7.09 1iqoA20 ASN 77 HD22 -0.00 0.01 0.01 -0.04 7.74 7.72 1iqoA20 HIS 78 H 0.08 0.08 0.18 -0.55 8.41 8.21 1iqoA20 HIS 78 HA -0.02 0.21 0.56 -0.75 4.63 4.62 1iqoA20 HIS 78 HB2 0.02 -0.14 0.04 -0.04 3.26 3.14 1iqoA20 HIS 78 HB3 -0.01 0.03 0.06 -0.04 3.20 3.24 1iqoA20 HIS 78 HD2 -0.08 -0.06 -0.03 -0.04 6.97 6.76 1iqoA20 HIS 78 HE1 -0.33 0.00 0.02 -0.04 7.75 7.40 1iqoA20 THR 79 H 0.09 -0.02 -0.08 -0.55 8.28 7.72 1iqoA20 THR 79 HA 0.04 -0.02 0.28 -0.75 4.39 3.95 1iqoA20 THR 79 HB 0.02 -0.04 0.08 -0.04 4.32 4.34 1iqoA20 THR 79 HG23 0.01 0.04 -0.36 -0.04 1.22 0.87 1iqoA20 THR 80 H 0.07 0.01 -0.04 -0.55 8.28 7.77 1iqoA20 THR 80 HA 0.03 0.07 0.30 -0.75 4.39 4.03 1iqoA20 THR 80 HB 0.02 -0.04 0.20 -0.04 4.32 4.46 1iqoA20 THR 80 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 1iqoA20 LEU 81 H 0.02 0.17 0.17 -0.55 8.37 8.19 1iqoA20 LEU 81 HA 0.02 0.14 0.50 -0.75 4.35 4.25 1iqoA20 LEU 81 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 1iqoA20 LEU 81 HB3 0.03 0.02 0.16 -0.04 1.64 1.81 1iqoA20 LEU 81 HG 0.02 -0.07 0.10 -0.04 1.64 1.64 1iqoA20 LEU 81 HD13 0.03 0.02 0.04 -0.04 0.93 0.97 1iqoA20 LEU 81 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 1iqoA20 LYS 82 H 0.03 0.16 -0.39 -0.55 8.42 7.67 1iqoA20 LYS 82 HA 0.03 -0.00 0.34 -0.75 4.32 3.94 1iqoA20 LYS 82 HB2 0.03 0.08 0.15 -0.04 1.87 2.09 1iqoA20 LYS 82 HB3 0.03 0.10 -0.03 -0.04 1.79 1.85 1iqoA20 LYS 82 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 1iqoA20 LYS 82 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 1iqoA20 LYS 82 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 1iqoA20 LYS 82 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1iqoA20 LYS 82 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1iqoA20 LYS 82 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1iqoA20 ILE 83 H 0.05 0.36 -0.50 -0.55 8.25 7.61 1iqoA20 ILE 83 HA 0.09 0.05 0.38 -0.75 4.18 3.95 1iqoA20 ILE 83 HB 0.07 -0.05 -0.02 -0.04 1.89 1.85 1iqoA20 ILE 83 HG12 0.06 0.42 0.07 -0.04 1.49 2.00 1iqoA20 ILE 83 HG13 0.03 -0.18 -0.00 -0.04 1.21 1.01 1iqoA20 ILE 83 HG23 0.06 -0.00 0.06 -0.04 0.93 1.01 1iqoA20 ILE 83 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 1iqoA20 LEU 84 H 0.04 0.43 -0.20 -0.55 8.37 8.09 1iqoA20 LEU 84 HA -0.00 0.04 0.33 -0.75 4.35 3.96 1iqoA20 LEU 84 HB2 0.04 0.18 0.19 -0.04 1.64 2.01 1iqoA20 LEU 84 HB3 0.05 0.02 0.02 -0.04 1.64 1.69 1iqoA20 LEU 84 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 1iqoA20 LEU 84 HD13 0.01 0.00 0.12 -0.04 0.93 1.02 1iqoA20 LEU 84 HD23 0.10 -0.01 0.05 -0.04 0.89 0.99 1iqoA20 GLU 85 H 0.05 0.28 -0.21 -0.55 8.60 8.17 1iqoA20 GLU 85 HA 0.05 0.06 0.38 -0.75 4.29 4.02 1iqoA20 GLU 85 HB2 0.04 -0.06 0.10 -0.04 2.09 2.12 1iqoA20 GLU 85 HB3 0.04 0.07 -0.02 -0.04 1.99 2.04 1iqoA20 GLU 85 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1iqoA20 GLU 85 HG3 0.03 0.02 0.09 -0.04 2.34 2.44 1iqoA20 GLY 86 H 0.10 0.22 -0.62 -0.55 8.43 7.58 1iqoA20 GLY 86 HA2 0.05 0.02 0.49 -0.51 4.01 4.07 1iqoA20 GLY 86 HA3 0.11 0.01 0.27 -0.51 4.01 3.88 1iqoA20 HIS 87 H 0.22 0.33 -0.29 -0.55 8.41 8.12 1iqoA20 HIS 87 HA 0.02 0.03 0.35 -0.75 4.63 4.27 1iqoA20 HIS 87 HB2 0.02 -0.12 0.13 -0.04 3.26 3.25 1iqoA20 HIS 87 HB3 0.01 0.23 0.07 -0.04 3.20 3.46 1iqoA20 HIS 87 HD2 0.00 -0.09 0.02 -0.04 6.97 6.85 1iqoA20 HIS 87 HE1 -0.02 0.00 -0.04 -0.04 7.75 7.66 1iqoA20 LEU 88 H 0.05 0.37 0.06 -0.55 8.37 8.30 1iqoA20 LEU 88 HA -0.01 0.04 0.33 -0.75 4.35 3.97 1iqoA20 LEU 88 HB2 -0.11 0.10 -0.34 -0.04 1.64 1.26 1iqoA20 LEU 88 HB3 0.03 -0.06 0.13 -0.04 1.64 1.69 1iqoA20 LEU 88 HG -0.05 -0.05 0.07 -0.04 1.64 1.57 1iqoA20 LEU 88 HD13 0.27 -0.02 0.08 -0.04 0.93 1.22 1iqoA20 LEU 88 HD23 -0.09 0.07 0.19 -0.04 0.89 1.01