============================================================================= 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 -11.306 17.588 -8.725 -99.200 -91.000 PHE 10 1.000 8.348 2.318 -7.249 -99.200 -91.000 PHE 19 1.000 15.572 9.514 -7.358 -99.200 -91.000 PHE 22 1.000 8.561 2.905 0.825 -99.200 -91.000 TYR 25 0.840 8.880 -3.796 1.144 -99.200 -91.000 HIS 52 0.900 -4.809 0.653 -0.629 -99.200 -91.000 PHE 55 1.000 2.530 -10.731 -7.748 -99.200 -91.000 TYR 59 0.840 -3.544 -11.016 -15.024 -99.200 -91.000 HIS 78 0.900 -7.773 -3.440 0.528 -99.200 -91.000 HIS 87 0.900 -4.471 -11.892 -6.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA4 LEU 1 HA -0.03 -0.09 0.18 -0.75 4.35 3.66 1iqoA4 LEU 1 HB2 0.00 -0.00 0.05 -0.04 1.64 1.64 1iqoA4 LEU 1 HB3 0.01 -0.01 0.10 -0.04 1.64 1.70 1iqoA4 LEU 1 HG -0.08 -0.02 -0.21 -0.04 1.64 1.29 1iqoA4 LEU 1 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.81 1iqoA4 LEU 1 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 1iqoA4 PHE 2 H -0.28 0.13 0.02 -0.55 8.34 7.66 1iqoA4 PHE 2 HA 0.00 0.18 0.95 -0.75 4.62 5.00 1iqoA4 PHE 2 HB2 0.00 0.04 -0.04 -0.04 3.15 3.11 1iqoA4 PHE 2 HB3 0.00 0.04 -0.05 -0.04 3.06 3.01 1iqoA4 PHE 2 HD2 0.00 0.04 -0.06 -0.04 7.28 7.23 1iqoA4 PHE 2 HE2 0.00 -0.00 0.01 -0.04 7.38 7.34 1iqoA4 PHE 2 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 1iqoA4 ILE 3 H 0.04 0.20 0.04 -0.55 8.25 7.98 1iqoA4 ILE 3 HA -0.09 -0.02 0.37 -0.75 4.18 3.69 1iqoA4 ILE 3 HB -0.01 0.01 0.07 -0.04 1.89 1.92 1iqoA4 ILE 3 HG12 -0.04 -0.04 -0.03 -0.04 1.49 1.34 1iqoA4 ILE 3 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.07 1iqoA4 ILE 3 HG23 0.03 0.00 0.04 -0.04 0.93 0.96 1iqoA4 ILE 3 HD13 -0.01 0.01 -0.42 -0.04 0.88 0.43 1iqoA4 ALA 4 H -0.08 0.09 0.21 -0.55 8.40 8.07 1iqoA4 ALA 4 HA 0.09 0.07 0.54 -0.75 4.34 4.30 1iqoA4 ALA 4 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 1iqoA4 THR 5 H 0.05 0.16 0.16 -0.55 8.28 8.10 1iqoA4 THR 5 HA 0.01 0.16 0.73 -0.75 4.39 4.54 1iqoA4 THR 5 HB 0.03 0.05 -0.05 -0.04 4.32 4.31 1iqoA4 THR 5 HG23 0.04 0.03 0.00 -0.04 1.22 1.25 1iqoA4 LEU 6 H 0.00 0.36 0.24 -0.55 8.37 8.43 1iqoA4 LEU 6 HA 0.02 0.09 0.78 -0.75 4.35 4.49 1iqoA4 LEU 6 HB2 -0.00 -0.01 0.20 -0.04 1.64 1.78 1iqoA4 LEU 6 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 1iqoA4 LEU 6 HG -0.00 -0.03 -0.02 -0.04 1.64 1.55 1iqoA4 LEU 6 HD13 0.01 0.01 -0.14 -0.04 0.93 0.77 1iqoA4 LEU 6 HD23 -0.00 -0.05 -0.21 -0.04 0.89 0.59 1iqoA4 LYS 7 H 0.03 0.21 0.11 -0.55 8.42 8.22 1iqoA4 LYS 7 HA 0.04 0.08 1.10 -0.75 4.32 4.79 1iqoA4 LYS 7 HB2 0.05 0.03 0.05 -0.04 1.87 1.96 1iqoA4 LYS 7 HB3 0.05 0.02 -0.04 -0.04 1.79 1.78 1iqoA4 LYS 7 HG2 0.04 -0.02 -0.01 -0.04 1.46 1.43 1iqoA4 LYS 7 HG3 0.03 0.08 0.03 -0.04 1.46 1.56 1iqoA4 LYS 7 HD2 0.03 -0.04 0.15 -0.04 1.69 1.79 1iqoA4 LYS 7 HD3 0.03 0.00 0.13 -0.04 1.68 1.80 1iqoA4 LYS 7 HE2 0.03 -0.00 0.03 -0.04 2.99 3.00 1iqoA4 LYS 7 HE3 0.02 0.02 0.06 -0.04 2.99 3.05 1iqoA4 GLY 8 H 0.05 0.27 0.20 -0.55 8.43 8.40 1iqoA4 GLY 8 HA2 0.06 0.09 0.53 -0.51 4.01 4.19 1iqoA4 GLY 8 HA3 0.10 -0.01 0.37 -0.51 4.01 3.96 1iqoA4 ILE 9 H 0.14 0.23 0.20 -0.55 8.25 8.26 1iqoA4 ILE 9 HA 0.14 -0.07 0.72 -0.75 4.18 4.23 1iqoA4 ILE 9 HB 0.05 0.15 -0.18 -0.04 1.89 1.88 1iqoA4 ILE 9 HG12 0.02 -0.11 -0.17 -0.04 1.49 1.19 1iqoA4 ILE 9 HG13 0.05 0.15 0.09 -0.04 1.21 1.47 1iqoA4 ILE 9 HG23 0.01 -0.02 0.03 -0.04 0.93 0.92 1iqoA4 ILE 9 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 1iqoA4 PHE 10 H 0.24 0.52 0.14 -0.55 8.34 8.68 1iqoA4 PHE 10 HA 0.01 0.34 1.03 -0.75 4.62 5.25 1iqoA4 PHE 10 HB2 0.06 -0.08 -0.00 -0.04 3.15 3.08 1iqoA4 PHE 10 HB3 0.04 -0.02 0.09 -0.04 3.06 3.13 1iqoA4 PHE 10 HD2 0.06 -0.07 -0.24 -0.04 7.28 7.00 1iqoA4 PHE 10 HE2 0.07 0.04 -0.04 -0.04 7.38 7.40 1iqoA4 PHE 10 HZ 0.06 0.08 -0.16 -0.04 7.32 7.26 1iqoA4 THR 11 H -0.03 0.19 -0.02 -0.55 8.28 7.88 1iqoA4 THR 11 HA -0.01 -0.04 0.74 -0.75 4.39 4.33 1iqoA4 THR 11 HB -0.04 0.01 0.01 -0.04 4.32 4.26 1iqoA4 THR 11 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 1iqoA4 LEU 12 H -0.02 0.37 0.33 -0.55 8.37 8.50 1iqoA4 LEU 12 HA 0.00 0.24 0.39 -0.75 4.35 4.23 1iqoA4 LEU 12 HB2 -0.00 -0.05 0.20 -0.04 1.64 1.74 1iqoA4 LEU 12 HB3 -0.02 0.05 -0.03 -0.04 1.64 1.61 1iqoA4 LEU 12 HG -0.03 -0.09 -0.04 -0.04 1.64 1.44 1iqoA4 LEU 12 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.88 1iqoA4 LEU 12 HD23 -0.03 -0.01 -0.32 -0.04 0.89 0.49 1iqoA4 LYS 13 H 0.01 0.24 0.16 -0.55 8.42 8.28 1iqoA4 LYS 13 HA 0.05 0.13 0.58 -0.75 4.32 4.33 1iqoA4 LYS 13 HB2 0.02 0.03 0.00 -0.04 1.87 1.88 1iqoA4 LYS 13 HB3 0.04 0.04 0.08 -0.04 1.79 1.91 1iqoA4 LYS 13 HG2 0.05 0.00 -0.06 -0.04 1.46 1.40 1iqoA4 LYS 13 HG3 0.03 0.15 -0.26 -0.04 1.46 1.34 1iqoA4 LYS 13 HD2 0.03 0.11 -0.04 -0.04 1.69 1.75 1iqoA4 LYS 13 HD3 0.03 -0.17 -0.01 -0.04 1.68 1.49 1iqoA4 LYS 13 HE2 0.02 0.08 -0.10 -0.04 2.99 2.95 1iqoA4 LYS 13 HE3 0.02 -0.24 -0.36 -0.04 2.99 2.36 1iqoA4 ASP 14 H -0.01 0.04 -0.13 -0.55 8.40 7.75 1iqoA4 ASP 14 HA -0.02 0.17 0.65 -0.75 4.63 4.67 1iqoA4 ASP 14 HB2 -0.02 -0.06 0.05 -0.04 2.71 2.65 1iqoA4 ASP 14 HB3 -0.03 0.03 -0.04 -0.04 2.70 2.62 1iqoA4 LEU 15 H -0.06 0.21 -0.33 -0.55 8.37 7.65 1iqoA4 LEU 15 HA -0.15 0.19 0.72 -0.75 4.35 4.35 1iqoA4 LEU 15 HB2 -0.09 -0.01 0.08 -0.04 1.64 1.58 1iqoA4 LEU 15 HB3 -0.15 -0.08 0.26 -0.04 1.64 1.63 1iqoA4 LEU 15 HG -0.09 -0.07 0.09 -0.04 1.64 1.52 1iqoA4 LEU 15 HD13 -0.23 0.01 0.18 -0.04 0.93 0.85 1iqoA4 LEU 15 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.75 1iqoA4 PRO 16 HA -0.51 0.01 0.38 -0.51 4.44 3.81 1iqoA4 PRO 16 HB2 0.15 0.12 0.10 -0.04 2.28 2.61 1iqoA4 PRO 16 HB3 0.13 -0.05 0.02 -0.04 2.02 2.08 1iqoA4 PRO 16 HG2 -0.02 -0.01 -0.24 -0.04 2.03 1.72 1iqoA4 PRO 16 HG3 0.03 0.13 -0.03 -0.04 2.03 2.11 1iqoA4 PRO 16 HD2 -0.10 0.40 -0.62 -0.04 3.68 3.32 1iqoA4 PRO 16 HD3 -0.05 0.06 -0.97 -0.04 3.65 2.65 1iqoA4 GLU 17 H -0.80 0.60 -0.42 -0.55 8.60 7.43 1iqoA4 GLU 17 HA -0.29 0.05 0.32 -0.75 4.29 3.62 1iqoA4 GLU 17 HB2 0.06 -0.01 -0.03 -0.04 2.09 2.06 1iqoA4 GLU 17 HB3 0.17 0.06 -0.10 -0.04 1.99 2.07 1iqoA4 GLU 17 HG2 -0.07 0.04 -0.15 -0.04 2.34 2.12 1iqoA4 GLU 17 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.28 1iqoA4 GLU 18 H -0.10 0.11 0.40 -0.55 8.60 8.45 1iqoA4 GLU 18 HA -0.36 0.19 0.77 -0.75 4.29 4.14 1iqoA4 GLU 18 HB2 -0.47 -0.06 -0.13 -0.04 2.09 1.39 1iqoA4 GLU 18 HB3 -2.23 -0.04 -0.05 -0.04 1.99 -0.36 1iqoA4 GLU 18 HG2 -0.40 0.07 0.13 -0.04 2.34 2.10 1iqoA4 GLU 18 HG3 -0.35 -0.02 -0.02 -0.04 2.34 1.91 1iqoA4 PHE 19 H 0.08 0.02 0.08 -0.55 8.34 7.96 1iqoA4 PHE 19 HA 0.04 0.12 0.44 -0.75 4.62 4.46 1iqoA4 PHE 19 HB2 0.04 -0.06 0.13 -0.04 3.15 3.22 1iqoA4 PHE 19 HB3 0.02 0.13 0.17 -0.04 3.06 3.34 1iqoA4 PHE 19 HD2 0.03 0.05 0.02 -0.04 7.28 7.34 1iqoA4 PHE 19 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 1iqoA4 PHE 19 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1iqoA4 ARG 20 H 0.41 0.09 0.10 -0.55 8.46 8.51 1iqoA4 ARG 20 HA 0.15 0.09 0.38 -0.75 4.34 4.20 1iqoA4 ARG 20 HB2 0.15 -0.05 0.16 -0.04 1.90 2.12 1iqoA4 ARG 20 HB3 0.10 0.04 0.00 -0.04 1.80 1.90 1iqoA4 ARG 20 HG2 -0.16 -0.04 0.12 -0.04 1.67 1.54 1iqoA4 ARG 20 HG3 -0.11 0.01 0.05 -0.04 1.67 1.58 1iqoA4 ARG 20 HD2 0.04 0.05 0.03 -0.04 3.22 3.30 1iqoA4 ARG 20 HD3 -0.03 0.00 0.03 -0.04 3.22 3.18 1iqoA4 PRO 21 HA 0.48 0.06 0.59 -0.51 4.44 5.06 1iqoA4 PRO 21 HB2 0.21 -0.29 0.08 -0.04 2.28 2.24 1iqoA4 PRO 21 HB3 0.25 0.18 0.16 -0.04 2.02 2.57 1iqoA4 PRO 21 HG2 0.14 -0.07 0.18 -0.04 2.03 2.24 1iqoA4 PRO 21 HG3 0.13 0.09 0.13 -0.04 2.03 2.34 1iqoA4 PRO 21 HD2 0.14 0.02 0.22 -0.04 3.68 4.02 1iqoA4 PRO 21 HD3 0.17 0.32 0.21 -0.04 3.65 4.31 1iqoA4 PHE 22 H -0.02 0.22 0.19 -0.55 8.34 8.17 1iqoA4 PHE 22 HA -0.04 0.22 0.67 -0.75 4.62 4.71 1iqoA4 PHE 22 HB2 -0.24 0.07 0.06 -0.04 3.15 3.00 1iqoA4 PHE 22 HB3 -0.30 -0.00 -0.06 -0.04 3.06 2.66 1iqoA4 PHE 22 HD2 -0.10 0.01 -0.06 -0.04 7.28 7.09 1iqoA4 PHE 22 HE2 -0.10 0.01 -0.02 -0.04 7.38 7.23 1iqoA4 PHE 22 HZ -0.11 0.02 -0.01 -0.04 7.32 7.19 1iqoA4 VAL 23 H 0.05 0.07 -0.07 -0.55 8.24 7.74 1iqoA4 VAL 23 HA 0.18 0.22 0.75 -0.75 4.13 4.53 1iqoA4 VAL 23 HB 0.03 0.01 0.01 -0.04 2.12 2.12 1iqoA4 VAL 23 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1iqoA4 VAL 23 HG23 0.23 0.04 -0.12 -0.04 0.95 1.07 1iqoA4 ASP 24 H 0.15 0.09 -0.30 -0.55 8.40 7.79 1iqoA4 ASP 24 HA 0.06 0.03 0.28 -0.75 4.63 4.25 1iqoA4 ASP 24 HB2 0.13 0.04 0.06 -0.04 2.71 2.90 1iqoA4 ASP 24 HB3 0.10 0.09 -0.10 -0.04 2.70 2.74 1iqoA4 TYR 25 H 0.30 0.15 -0.57 -0.55 8.29 7.62 1iqoA4 TYR 25 HA -0.03 0.10 0.30 -0.75 4.56 4.18 1iqoA4 TYR 25 HB2 -0.08 0.04 -0.02 -0.04 3.06 2.97 1iqoA4 TYR 25 HB3 -0.11 0.04 -0.00 -0.04 2.98 2.86 1iqoA4 TYR 25 HD2 -0.13 -0.06 -0.20 -0.04 7.15 6.72 1iqoA4 TYR 25 HE2 -0.14 0.02 0.05 -0.04 6.85 6.74 1iqoA4 LYS 26 H -0.93 0.25 -0.30 -0.55 8.42 6.90 1iqoA4 LYS 26 HA -0.52 0.08 0.34 -0.75 4.32 3.47 1iqoA4 LYS 26 HB2 -0.67 0.03 0.12 -0.04 1.87 1.31 1iqoA4 LYS 26 HB3 -0.23 -0.01 -0.12 -0.04 1.79 1.39 1iqoA4 LYS 26 HG2 -0.33 0.04 0.04 -0.04 1.46 1.17 1iqoA4 LYS 26 HG3 -0.50 -0.01 -0.00 -0.04 1.46 0.91 1iqoA4 LYS 26 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.53 1iqoA4 LYS 26 HD3 -0.06 -0.03 -0.08 -0.04 1.68 1.47 1iqoA4 LYS 26 HE2 -0.08 0.04 -0.01 -0.04 2.99 2.89 1iqoA4 LYS 26 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 1iqoA4 ALA 27 H -0.13 0.29 -0.64 -0.55 8.40 7.37 1iqoA4 ALA 27 HA -0.04 0.04 0.28 -0.75 4.34 3.87 1iqoA4 ALA 27 HB3 -0.00 -0.05 -0.07 -0.04 1.41 1.25 1iqoA4 GLY 28 H -0.05 0.37 -0.37 -0.55 8.43 7.83 1iqoA4 GLY 28 HA2 -0.01 0.31 0.87 -0.51 4.01 4.67 1iqoA4 GLY 28 HA3 -0.00 0.01 0.32 -0.51 4.01 3.83 1iqoA4 LEU 29 H -0.07 0.24 -0.29 -0.55 8.37 7.70 1iqoA4 LEU 29 HA -0.00 0.15 0.79 -0.75 4.35 4.54 1iqoA4 LEU 29 HB2 -0.12 0.12 0.04 -0.04 1.64 1.65 1iqoA4 LEU 29 HB3 -0.04 -0.02 0.19 -0.04 1.64 1.73 1iqoA4 LEU 29 HG 0.04 -0.01 0.05 -0.04 1.64 1.67 1iqoA4 LEU 29 HD13 0.09 -0.00 -0.12 -0.04 0.93 0.86 1iqoA4 LEU 29 HD23 0.16 -0.02 -0.06 -0.04 0.89 0.92 1iqoA4 GLU 30 H -0.02 0.06 -0.60 -0.55 8.60 7.49 1iqoA4 GLU 30 HA -0.02 0.09 0.31 -0.75 4.29 3.92 1iqoA4 GLU 30 HB2 -0.04 0.23 -0.21 -0.04 2.09 2.03 1iqoA4 GLU 30 HB3 -0.03 -0.03 -0.08 -0.04 1.99 1.81 1iqoA4 GLU 30 HG2 -0.03 -0.02 0.09 -0.04 2.34 2.34 1iqoA4 GLU 30 HG3 -0.03 0.02 0.09 -0.04 2.34 2.38 1iqoA4 LYS 31 H -0.01 0.18 0.01 -0.55 8.42 8.05 1iqoA4 LYS 31 HA -0.01 0.06 0.30 -0.75 4.32 3.92 1iqoA4 LYS 31 HB2 -0.01 0.14 -0.17 -0.04 1.87 1.79 1iqoA4 LYS 31 HB3 -0.01 -0.01 0.20 -0.04 1.79 1.92 1iqoA4 LYS 31 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.39 1iqoA4 LYS 31 HG3 -0.01 0.01 -0.10 -0.04 1.46 1.33 1iqoA4 LYS 31 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 1iqoA4 LYS 31 HD3 -0.00 0.01 0.04 -0.04 1.68 1.68 1iqoA4 LYS 31 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 1iqoA4 LYS 31 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1iqoA4 LYS 32 H -0.01 -0.12 -0.51 -0.55 8.42 7.22 1iqoA4 LYS 32 HA -0.01 0.12 0.80 -0.75 4.32 4.47 1iqoA4 LYS 32 HB2 -0.02 0.01 -0.17 -0.04 1.87 1.65 1iqoA4 LYS 32 HB3 -0.01 0.34 -0.12 -0.04 1.79 1.95 1iqoA4 LYS 32 HG2 -0.00 -0.19 0.10 -0.04 1.46 1.33 1iqoA4 LYS 32 HG3 -0.01 0.04 0.01 -0.04 1.46 1.46 1iqoA4 LYS 32 HD2 -0.01 0.06 -0.06 -0.04 1.69 1.64 1iqoA4 LYS 32 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 1iqoA4 LYS 32 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1iqoA4 LYS 32 HE3 -0.03 0.06 -0.05 -0.04 2.99 2.93 1iqoA4 LYS 33 H -0.00 0.08 0.15 -0.55 8.42 8.10 1iqoA4 LYS 33 HA 0.00 0.07 0.40 -0.75 4.32 4.04 1iqoA4 LYS 33 HB2 0.00 -0.04 0.25 -0.04 1.87 2.04 1iqoA4 LYS 33 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 1iqoA4 LYS 33 HG2 0.00 0.05 0.06 -0.04 1.46 1.52 1iqoA4 LYS 33 HG3 0.00 0.02 0.09 -0.04 1.46 1.53 1iqoA4 LYS 33 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1iqoA4 LYS 33 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1iqoA4 LYS 33 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1iqoA4 LYS 33 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1iqoA4 LEU 34 H 0.01 0.12 0.16 -0.55 8.37 8.11 1iqoA4 LEU 34 HA 0.01 0.24 0.32 -0.75 4.35 4.16 1iqoA4 LEU 34 HB2 0.01 0.04 -0.42 -0.04 1.64 1.24 1iqoA4 LEU 34 HB3 0.02 -0.12 -0.00 -0.04 1.64 1.49 1iqoA4 LEU 34 HG 0.03 -0.15 0.10 -0.04 1.64 1.58 1iqoA4 LEU 34 HD13 0.02 0.05 0.08 -0.04 0.93 1.03 1iqoA4 LEU 34 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1iqoA4 SER 35 H 0.02 0.24 0.05 -0.55 8.46 8.22 1iqoA4 SER 35 HA 0.02 0.15 0.70 -0.75 4.49 4.61 1iqoA4 SER 35 HB2 0.04 0.04 -0.01 -0.04 3.95 3.98 1iqoA4 SER 35 HB3 0.03 0.05 0.07 -0.04 3.93 4.04 1iqoA4 ASP 36 H 0.02 0.33 -0.62 -0.55 8.40 7.57 1iqoA4 ASP 36 HA 0.01 0.06 0.38 -0.75 4.63 4.33 1iqoA4 ASP 36 HB2 0.01 -0.00 0.04 -0.04 2.71 2.72 1iqoA4 ASP 36 HB3 0.01 0.03 0.03 -0.04 2.70 2.72 1iqoA4 ASP 37 H 0.02 0.02 -0.25 -0.55 8.40 7.64 1iqoA4 ASP 37 HA 0.00 0.20 0.69 -0.75 4.63 4.77 1iqoA4 ASP 37 HB2 0.01 0.01 0.15 -0.04 2.71 2.85 1iqoA4 ASP 37 HB3 0.01 0.06 -0.10 -0.04 2.70 2.63 1iqoA4 ASP 38 H 0.02 -0.08 -0.21 -0.55 8.40 7.58 1iqoA4 ASP 38 HA 0.07 0.16 0.61 -0.75 4.63 4.72 1iqoA4 ASP 38 HB2 0.05 0.02 0.09 -0.04 2.71 2.83 1iqoA4 ASP 38 HB3 0.02 -0.04 0.03 -0.04 2.70 2.68 1iqoA4 GLU 39 H -0.27 0.23 0.17 -0.55 8.60 8.18 1iqoA4 GLU 39 HA -0.11 0.05 1.02 -0.75 4.29 4.51 1iqoA4 GLU 39 HB2 -0.22 0.03 -0.07 -0.04 2.09 1.78 1iqoA4 GLU 39 HB3 -0.46 0.15 0.17 -0.04 1.99 1.81 1iqoA4 GLU 39 HG2 -0.14 0.00 -0.18 -0.04 2.34 1.98 1iqoA4 GLU 39 HG3 -0.09 -0.07 0.01 -0.04 2.34 2.14 1iqoA4 ILE 40 H -0.02 0.42 0.10 -0.55 8.25 8.20 1iqoA4 ILE 40 HA -0.06 0.23 0.97 -0.75 4.18 4.56 1iqoA4 ILE 40 HB 0.10 0.02 0.02 -0.04 1.89 1.99 1iqoA4 ILE 40 HG12 0.01 0.02 -0.19 -0.04 1.49 1.30 1iqoA4 ILE 40 HG13 0.01 -0.02 -0.10 -0.04 1.21 1.06 1iqoA4 ILE 40 HG23 0.04 0.01 -0.04 -0.04 0.93 0.91 1iqoA4 ILE 40 HD13 0.01 -0.00 -0.26 -0.04 0.88 0.59 1iqoA4 ALA 41 H 0.05 0.50 0.27 -0.55 8.40 8.67 1iqoA4 ALA 41 HA 0.11 -0.10 0.79 -0.75 4.34 4.39 1iqoA4 ALA 41 HB3 0.05 0.07 -0.10 -0.04 1.41 1.38 1iqoA4 ILE 42 H 0.10 0.37 -0.08 -0.55 8.25 8.09 1iqoA4 ILE 42 HA 0.11 0.37 0.98 -0.75 4.18 4.89 1iqoA4 ILE 42 HB 0.05 -0.00 -0.15 -0.04 1.89 1.74 1iqoA4 ILE 42 HG12 0.09 -0.04 0.04 -0.04 1.49 1.54 1iqoA4 ILE 42 HG13 0.03 0.01 -0.10 -0.04 1.21 1.11 1iqoA4 ILE 42 HG23 0.08 -0.01 -0.26 -0.04 0.93 0.70 1iqoA4 ILE 42 HD13 0.09 -0.03 -0.31 -0.04 0.88 0.58 1iqoA4 ILE 43 H 0.17 0.43 0.19 -0.55 8.25 8.49 1iqoA4 ILE 43 HA 0.05 0.06 1.01 -0.75 4.18 4.55 1iqoA4 ILE 43 HB 0.31 0.10 0.22 -0.04 1.89 2.48 1iqoA4 ILE 43 HG12 0.14 -0.05 -0.12 -0.04 1.49 1.43 1iqoA4 ILE 43 HG13 0.12 0.08 -0.14 -0.04 1.21 1.23 1iqoA4 ILE 43 HG23 0.09 0.06 -0.11 -0.04 0.93 0.93 1iqoA4 ILE 43 HD13 0.07 -0.02 -0.15 -0.04 0.88 0.74 1iqoA4 SER 44 H -0.01 0.58 0.44 -0.55 8.46 8.93 1iqoA4 SER 44 HA -0.17 0.04 0.88 -0.75 4.49 4.48 1iqoA4 SER 44 HB2 -0.06 -0.06 -0.00 -0.04 3.95 3.78 1iqoA4 SER 44 HB3 -0.04 -0.04 0.04 -0.04 3.93 3.84 1iqoA4 ILE 45 H -0.13 0.23 0.11 -0.55 8.25 7.91 1iqoA4 ILE 45 HA -0.02 0.11 0.56 -0.75 4.18 4.08 1iqoA4 ILE 45 HB 0.01 -0.03 0.20 -0.04 1.89 2.02 1iqoA4 ILE 45 HG12 -0.01 -0.16 0.00 -0.04 1.49 1.28 1iqoA4 ILE 45 HG13 0.05 0.12 0.14 -0.04 1.21 1.48 1iqoA4 ILE 45 HG23 0.02 -0.03 -0.29 -0.04 0.93 0.59 1iqoA4 ILE 45 HD13 -0.08 -0.04 -0.17 -0.04 0.88 0.56 1iqoA4 LYS 46 H -0.06 0.10 0.04 -0.55 8.42 7.95 1iqoA4 LYS 46 HA -0.04 -0.02 0.37 -0.75 4.32 3.87 1iqoA4 LYS 46 HB2 -0.03 -0.02 -0.12 -0.04 1.87 1.66 1iqoA4 LYS 46 HB3 -0.02 0.23 0.12 -0.04 1.79 2.08 1iqoA4 LYS 46 HG2 -0.02 -0.08 -0.34 -0.04 1.46 0.98 1iqoA4 LYS 46 HG3 -0.02 -0.01 -0.10 -0.04 1.46 1.29 1iqoA4 LYS 46 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1iqoA4 LYS 46 HD3 -0.01 0.06 -0.20 -0.04 1.68 1.49 1iqoA4 LYS 46 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1iqoA4 LYS 46 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1iqoA4 GLY 47 H -0.02 0.62 0.40 -0.55 8.43 8.89 1iqoA4 GLY 47 HA2 0.00 0.08 0.41 -0.51 4.01 3.99 1iqoA4 GLY 47 HA3 -0.02 -0.00 0.39 -0.51 4.01 3.87 1iqoA4 THR 48 H -0.02 0.12 0.49 -0.55 8.28 8.32 1iqoA4 THR 48 HA -0.00 0.21 0.93 -0.75 4.39 4.78 1iqoA4 THR 48 HB 0.00 -0.01 0.01 -0.04 4.32 4.28 1iqoA4 THR 48 HG23 0.01 0.00 0.04 -0.04 1.22 1.22 1iqoA4 GLN 49 H -0.02 -0.00 0.36 -0.55 8.47 8.25 1iqoA4 GLN 49 HA -0.02 0.01 0.30 -0.75 4.36 3.90 1iqoA4 GLN 49 HB2 -0.02 -0.06 0.26 -0.04 2.15 2.30 1iqoA4 GLN 49 HB3 -0.01 0.36 0.48 -0.04 2.02 2.80 1iqoA4 GLN 49 HG2 -0.01 -0.02 -0.23 -0.04 2.40 2.09 1iqoA4 GLN 49 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.30 1iqoA4 GLN 49 HE21 0.00 -0.01 -0.15 -0.04 6.97 6.77 1iqoA4 GLN 49 HE22 0.00 0.01 -0.10 -0.04 7.69 7.57 1iqoA4 SER 50 H -0.05 0.46 0.41 -0.55 8.46 8.74 1iqoA4 SER 50 HA -0.05 0.04 0.40 -0.75 4.49 4.12 1iqoA4 SER 50 HB2 -0.03 -0.07 0.25 -0.04 3.95 4.07 1iqoA4 SER 50 HB3 -0.02 0.25 -0.17 -0.04 3.93 3.96 1iqoA4 ASN 51 H -0.06 0.14 0.15 -0.55 8.53 8.21 1iqoA4 ASN 51 HA -0.37 0.22 0.99 -0.75 4.76 4.85 1iqoA4 ASN 51 HB2 -0.17 0.18 -0.37 -0.04 2.88 2.47 1iqoA4 ASN 51 HB3 -0.11 -0.11 -0.11 -0.04 2.79 2.41 1iqoA4 ASN 51 HD21 -0.04 -0.01 -0.10 -0.04 7.03 6.84 1iqoA4 ASN 51 HD22 -0.02 0.00 -0.10 -0.04 7.74 7.58 1iqoA4 HIS 52 H -0.40 0.44 0.21 -0.55 8.41 8.11 1iqoA4 HIS 52 HA 0.04 0.12 0.92 -0.75 4.63 4.95 1iqoA4 HIS 52 HB2 0.05 0.10 0.01 -0.04 3.26 3.38 1iqoA4 HIS 52 HB3 -0.00 0.01 0.03 -0.04 3.20 3.19 1iqoA4 HIS 52 HD2 -0.18 -0.06 -0.08 -0.04 6.97 6.61 1iqoA4 HIS 52 HE1 -0.04 0.04 0.22 -0.04 7.75 7.92 1iqoA4 VAL 53 H 0.16 0.13 0.18 -0.55 8.24 8.16 1iqoA4 VAL 53 HA 0.13 0.28 0.95 -0.75 4.13 4.74 1iqoA4 VAL 53 HB 0.12 0.00 0.04 -0.04 2.12 2.25 1iqoA4 VAL 53 HG13 0.11 0.01 -0.00 -0.04 0.97 1.05 1iqoA4 VAL 53 HG23 0.12 -0.02 -0.07 -0.04 0.95 0.94 1iqoA4 LEU 54 H 0.11 0.37 0.32 -0.55 8.37 8.62 1iqoA4 LEU 54 HA 0.13 0.02 0.51 -0.75 4.35 4.25 1iqoA4 LEU 54 HB2 0.14 -0.01 -0.32 -0.04 1.64 1.41 1iqoA4 LEU 54 HB3 0.15 0.11 -0.06 -0.04 1.64 1.80 1iqoA4 LEU 54 HG 0.13 0.26 0.19 -0.04 1.64 2.18 1iqoA4 LEU 54 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.95 1iqoA4 LEU 54 HD23 0.14 -0.07 0.11 -0.04 0.89 1.02 1iqoA4 PHE 55 H 0.24 0.11 0.15 -0.55 8.34 8.28 1iqoA4 PHE 55 HA 0.03 0.08 0.60 -0.75 4.62 4.58 1iqoA4 PHE 55 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.21 1iqoA4 PHE 55 HB3 0.03 0.00 0.06 -0.04 3.06 3.11 1iqoA4 PHE 55 HD2 0.04 -0.06 -0.21 -0.04 7.28 7.02 1iqoA4 PHE 55 HE2 -0.01 -0.11 -0.10 -0.04 7.38 7.12 1iqoA4 PHE 55 HZ -0.03 -0.05 0.07 -0.04 7.32 7.27 1iqoA4 LEU 56 H -1.30 0.49 0.38 -0.55 8.37 7.38 1iqoA4 LEU 56 HA -0.06 0.12 0.90 -0.75 4.35 4.55 1iqoA4 LEU 56 HB2 -0.26 0.08 -0.27 -0.04 1.64 1.15 1iqoA4 LEU 56 HB3 -0.22 -0.01 -0.16 -0.04 1.64 1.22 1iqoA4 LEU 56 HG -0.04 -0.05 -0.22 -0.04 1.64 1.29 1iqoA4 LEU 56 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 1iqoA4 LEU 56 HD23 0.01 0.04 -0.27 -0.04 0.89 0.63 1iqoA4 SER 57 H -0.02 0.13 0.11 -0.55 8.46 8.14 1iqoA4 SER 57 HA -0.03 0.18 0.81 -0.75 4.49 4.69 1iqoA4 SER 57 HB2 0.06 -0.02 0.04 -0.04 3.95 3.99 1iqoA4 SER 57 HB3 -0.87 0.04 -0.07 -0.04 3.93 2.98 1iqoA4 SER 58 H -0.36 0.19 0.15 -0.55 8.46 7.90 1iqoA4 SER 58 HA -0.26 0.16 0.90 -0.75 4.49 4.54 1iqoA4 SER 58 HB2 -0.13 0.05 0.00 -0.04 3.95 3.84 1iqoA4 SER 58 HB3 -0.10 0.00 0.08 -0.04 3.93 3.86 1iqoA4 TYR 59 H 0.08 0.19 -0.04 -0.55 8.29 7.97 1iqoA4 TYR 59 HA 0.01 -0.02 0.37 -0.75 4.56 4.18 1iqoA4 TYR 59 HB2 0.01 -0.05 -0.11 -0.04 3.06 2.87 1iqoA4 TYR 59 HB3 0.02 0.14 0.19 -0.04 2.98 3.29 1iqoA4 TYR 59 HD2 0.02 0.05 -0.08 -0.04 7.15 7.09 1iqoA4 TYR 59 HE2 0.02 0.03 -0.10 -0.04 6.85 6.76 1iqoA4 ASN 60 H 0.10 0.13 0.09 -0.55 8.53 8.31 1iqoA4 ASN 60 HA 0.07 0.05 0.40 -0.75 4.76 4.52 1iqoA4 ASN 60 HB2 0.03 0.04 0.02 -0.04 2.88 2.94 1iqoA4 ASN 60 HB3 0.04 0.04 0.14 -0.04 2.79 2.97 1iqoA4 ASN 60 HD21 0.02 0.06 0.01 -0.04 7.03 7.09 1iqoA4 ASN 60 HD22 0.03 0.05 0.03 -0.04 7.74 7.82 1iqoA4 SER 61 H 0.04 -0.00 -0.14 -0.55 8.46 7.81 1iqoA4 SER 61 HA -0.01 0.11 0.44 -0.75 4.49 4.29 1iqoA4 SER 61 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 1iqoA4 SER 61 HB3 0.01 0.03 0.10 -0.04 3.93 4.03 1iqoA4 VAL 62 H -0.05 0.15 0.08 -0.55 8.24 7.87 1iqoA4 VAL 62 HA -0.12 0.06 0.40 -0.75 4.13 3.72 1iqoA4 VAL 62 HB -0.33 -0.02 0.07 -0.04 2.12 1.80 1iqoA4 VAL 62 HG13 -0.23 0.07 -0.39 -0.04 0.97 0.38 1iqoA4 VAL 62 HG23 -0.60 0.05 -0.04 -0.04 0.95 0.32 1iqoA4 ASP 63 H -0.09 0.52 -0.68 -0.55 8.40 7.60 1iqoA4 ASP 63 HA -0.04 0.09 0.36 -0.75 4.63 4.29 1iqoA4 ASP 63 HB2 -0.03 0.02 0.05 -0.04 2.71 2.70 1iqoA4 ASP 63 HB3 -0.04 -0.05 -0.36 -0.04 2.70 2.21 1iqoA4 GLU 64 H -0.11 0.93 -0.40 -0.55 8.60 8.47 1iqoA4 GLU 64 HA -0.05 0.01 0.32 -0.75 4.29 3.81 1iqoA4 GLU 64 HB2 -0.08 -0.01 0.02 -0.04 2.09 1.98 1iqoA4 GLU 64 HB3 -0.09 0.10 0.10 -0.04 1.99 2.06 1iqoA4 GLU 64 HG2 -0.29 -0.15 -0.16 -0.04 2.34 1.70 1iqoA4 GLU 64 HG3 -0.18 0.02 -0.21 -0.04 2.34 1.93 1iqoA4 ILE 65 H -0.16 0.06 -0.83 -0.55 8.25 6.77 1iqoA4 ILE 65 HA 0.09 0.05 0.26 -0.75 4.18 3.83 1iqoA4 ILE 65 HB 0.04 -0.09 0.07 -0.04 1.89 1.88 1iqoA4 ILE 65 HG12 -0.17 -0.01 0.01 -0.04 1.49 1.28 1iqoA4 ILE 65 HG13 -0.11 -0.24 -0.05 -0.04 1.21 0.78 1iqoA4 ILE 65 HG23 0.22 0.00 -0.05 -0.04 0.93 1.06 1iqoA4 ILE 65 HD13 0.12 0.07 0.07 -0.04 0.88 1.11 1iqoA4 ARG 66 H 0.01 0.29 -0.08 -0.55 8.46 8.12 1iqoA4 ARG 66 HA 0.03 0.10 0.58 -0.75 4.34 4.30 1iqoA4 ARG 66 HB2 0.01 0.05 0.09 -0.04 1.90 2.01 1iqoA4 ARG 66 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 1iqoA4 ARG 66 HG2 0.03 0.00 -0.03 -0.04 1.67 1.63 1iqoA4 ARG 66 HG3 0.02 0.02 0.04 -0.04 1.67 1.71 1iqoA4 ARG 66 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.20 1iqoA4 ARG 66 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1iqoA4 LYS 67 H -0.01 0.25 -0.18 -0.55 8.42 7.92 1iqoA4 LYS 67 HA 0.00 0.04 0.33 -0.75 4.32 3.94 1iqoA4 LYS 67 HB2 -0.02 0.03 0.02 -0.04 1.87 1.85 1iqoA4 LYS 67 HB3 -0.02 0.02 0.01 -0.04 1.79 1.75 1iqoA4 LYS 67 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 1iqoA4 LYS 67 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.41 1iqoA4 LYS 67 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 1iqoA4 LYS 67 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1iqoA4 LYS 67 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1iqoA4 LYS 67 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.92 1iqoA4 GLU 68 H -0.01 0.95 -0.26 -0.55 8.60 8.73 1iqoA4 GLU 68 HA -0.01 0.03 0.49 -0.75 4.29 4.04 1iqoA4 GLU 68 HB2 -0.03 0.09 0.01 -0.04 2.09 2.11 1iqoA4 GLU 68 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 1iqoA4 GLU 68 HG2 -0.13 0.03 -0.08 -0.04 2.34 2.12 1iqoA4 GLU 68 HG3 -0.04 -0.06 0.00 -0.04 2.34 2.20 1iqoA4 LEU 69 H 0.02 0.38 -0.06 -0.55 8.37 8.17 1iqoA4 LEU 69 HA 0.05 0.05 0.33 -0.75 4.35 4.03 1iqoA4 LEU 69 HB2 0.04 0.04 0.23 -0.04 1.64 1.91 1iqoA4 LEU 69 HB3 0.05 0.00 -0.07 -0.04 1.64 1.58 1iqoA4 LEU 69 HG 0.06 0.00 -0.04 -0.04 1.64 1.62 1iqoA4 LEU 69 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 1iqoA4 LEU 69 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.82 1iqoA4 GLU 70 H 0.03 0.85 -0.13 -0.55 8.60 8.81 1iqoA4 GLU 70 HA 0.04 0.02 0.33 -0.75 4.29 3.93 1iqoA4 GLU 70 HB2 0.02 0.22 0.06 -0.04 2.09 2.35 1iqoA4 GLU 70 HB3 0.02 0.01 -0.08 -0.04 1.99 1.90 1iqoA4 GLU 70 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1iqoA4 GLU 70 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 1iqoA4 GLU 71 H 0.03 0.29 -0.62 -0.55 8.60 7.74 1iqoA4 GLU 71 HA 0.03 -0.01 0.50 -0.75 4.29 4.06 1iqoA4 GLU 71 HB2 0.01 0.14 0.19 -0.04 2.09 2.39 1iqoA4 GLU 71 HB3 0.02 0.19 0.21 -0.04 1.99 2.37 1iqoA4 GLU 71 HG2 0.03 -0.07 -0.03 -0.04 2.34 2.23 1iqoA4 GLU 71 HG3 0.02 -0.03 0.07 -0.04 2.34 2.35 1iqoA4 ALA 72 H 0.06 0.57 -0.06 -0.55 8.40 8.42 1iqoA4 ALA 72 HA 0.20 0.04 0.48 -0.75 4.34 4.31 1iqoA4 ALA 72 HB3 0.12 -0.00 0.05 -0.04 1.41 1.54 1iqoA4 GLY 73 H 0.06 0.08 -0.88 -0.55 8.43 7.15 1iqoA4 GLY 73 HA2 0.19 0.09 0.65 -0.51 4.01 4.43 1iqoA4 GLY 73 HA3 0.09 0.00 0.21 -0.51 4.01 3.80 1iqoA4 ALA 74 H 0.06 0.28 0.00 -0.55 8.40 8.20 1iqoA4 ALA 74 HA 0.06 0.15 0.49 -0.75 4.34 4.29 1iqoA4 ALA 74 HB3 0.04 -0.02 -0.04 -0.04 1.41 1.35 1iqoA4 LYS 75 H 0.05 0.15 -0.02 -0.55 8.42 8.04 1iqoA4 LYS 75 HA 0.03 0.13 0.63 -0.75 4.32 4.36 1iqoA4 LYS 75 HB2 0.04 0.08 0.38 -0.04 1.87 2.33 1iqoA4 LYS 75 HB3 0.04 -0.02 0.27 -0.04 1.79 2.04 1iqoA4 LYS 75 HG2 0.02 -0.06 0.14 -0.04 1.46 1.53 1iqoA4 LYS 75 HG3 0.03 0.03 0.16 -0.04 1.46 1.64 1iqoA4 LYS 75 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 1iqoA4 LYS 75 HD3 0.03 0.13 -0.07 -0.04 1.68 1.73 1iqoA4 LYS 75 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 1iqoA4 LYS 75 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1iqoA4 ILE 76 H 0.03 0.05 0.15 -0.55 8.25 7.93 1iqoA4 ILE 76 HA 0.03 0.05 0.37 -0.75 4.18 3.87 1iqoA4 ILE 76 HB 0.04 -0.00 0.11 -0.04 1.89 1.99 1iqoA4 ILE 76 HG12 0.05 0.04 0.14 -0.04 1.49 1.68 1iqoA4 ILE 76 HG13 0.03 -0.01 0.13 -0.04 1.21 1.32 1iqoA4 ILE 76 HG23 0.02 0.00 0.09 -0.04 0.93 1.01 1iqoA4 ILE 76 HD13 0.02 0.01 0.12 -0.04 0.88 0.99 1iqoA4 ASN 77 H 0.07 0.15 0.09 -0.55 8.53 8.29 1iqoA4 ASN 77 HA 0.07 0.19 0.22 -0.75 4.76 4.48 1iqoA4 ASN 77 HB2 0.05 0.09 -0.48 -0.04 2.88 2.50 1iqoA4 ASN 77 HB3 0.06 -0.14 -0.10 -0.04 2.79 2.57 1iqoA4 ASN 77 HD21 0.05 -0.07 -0.07 -0.04 7.03 6.90 1iqoA4 ASN 77 HD22 0.04 0.06 0.00 -0.04 7.74 7.79 1iqoA4 HIS 78 H 0.13 0.26 0.00 -0.55 8.41 8.26 1iqoA4 HIS 78 HA -0.01 0.08 0.87 -0.75 4.63 4.81 1iqoA4 HIS 78 HB2 -0.00 0.04 0.13 -0.04 3.26 3.39 1iqoA4 HIS 78 HB3 -0.01 0.04 0.13 -0.04 3.20 3.32 1iqoA4 HIS 78 HD2 -0.06 -0.01 -0.57 -0.04 6.97 6.30 1iqoA4 HIS 78 HE1 -0.21 0.05 -0.02 -0.04 7.75 7.52 1iqoA4 THR 79 H 0.05 0.11 -0.23 -0.55 8.28 7.67 1iqoA4 THR 79 HA 0.04 0.26 0.73 -0.75 4.39 4.66 1iqoA4 THR 79 HB 0.02 -0.16 0.12 -0.04 4.32 4.26 1iqoA4 THR 79 HG23 0.02 0.02 -0.07 -0.04 1.22 1.16 1iqoA4 THR 80 H 0.01 0.04 0.10 -0.55 8.28 7.88 1iqoA4 THR 80 HA 0.00 0.20 0.47 -0.75 4.39 4.31 1iqoA4 THR 80 HB -0.01 -0.11 0.04 -0.04 4.32 4.19 1iqoA4 THR 80 HG23 0.00 0.04 0.04 -0.04 1.22 1.26 1iqoA4 LEU 81 H -0.04 0.04 -0.00 -0.55 8.37 7.82 1iqoA4 LEU 81 HA -0.12 -0.01 0.27 -0.75 4.35 3.73 1iqoA4 LEU 81 HB2 -0.03 0.33 -0.55 -0.04 1.64 1.34 1iqoA4 LEU 81 HB3 -0.05 -0.02 0.17 -0.04 1.64 1.70 1iqoA4 LEU 81 HG -0.11 -0.09 -0.28 -0.04 1.64 1.13 1iqoA4 LEU 81 HD13 0.01 0.04 -0.06 -0.04 0.93 0.88 1iqoA4 LEU 81 HD23 -0.37 -0.02 0.02 -0.04 0.89 0.47 1iqoA4 LYS 82 H -0.03 0.01 -0.35 -0.55 8.42 7.50 1iqoA4 LYS 82 HA -0.01 0.21 0.39 -0.75 4.32 4.16 1iqoA4 LYS 82 HB2 -0.01 0.02 0.03 -0.04 1.87 1.87 1iqoA4 LYS 82 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 1iqoA4 LYS 82 HG2 -0.00 0.01 -0.08 -0.04 1.46 1.35 1iqoA4 LYS 82 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 1iqoA4 LYS 82 HD2 -0.00 0.05 -0.01 -0.04 1.69 1.68 1iqoA4 LYS 82 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1iqoA4 LYS 82 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1iqoA4 LYS 82 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 1iqoA4 ILE 83 H -0.02 0.07 -0.08 -0.55 8.25 7.67 1iqoA4 ILE 83 HA 0.02 0.12 0.36 -0.75 4.18 3.92 1iqoA4 ILE 83 HB 0.01 0.08 -0.01 -0.04 1.89 1.93 1iqoA4 ILE 83 HG12 -0.03 0.06 0.00 -0.04 1.49 1.48 1iqoA4 ILE 83 HG13 -0.04 -0.27 -0.02 -0.04 1.21 0.84 1iqoA4 ILE 83 HG23 -0.01 0.01 0.03 -0.04 0.93 0.93 1iqoA4 ILE 83 HD13 -0.01 0.05 -0.23 -0.04 0.88 0.65 1iqoA4 LEU 84 H -0.02 0.05 -0.52 -0.55 8.37 7.33 1iqoA4 LEU 84 HA 0.14 0.06 0.39 -0.75 4.35 4.18 1iqoA4 LEU 84 HB2 -0.04 -0.04 0.05 -0.04 1.64 1.56 1iqoA4 LEU 84 HB3 -0.04 0.24 0.08 -0.04 1.64 1.87 1iqoA4 LEU 84 HG -0.00 -0.05 0.06 -0.04 1.64 1.60 1iqoA4 LEU 84 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 1iqoA4 LEU 84 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.68 1iqoA4 GLU 85 H -0.01 0.30 -0.33 -0.55 8.60 8.01 1iqoA4 GLU 85 HA -0.04 0.08 0.48 -0.75 4.29 4.05 1iqoA4 GLU 85 HB2 -0.02 0.03 0.13 -0.04 2.09 2.20 1iqoA4 GLU 85 HB3 -0.01 0.12 0.16 -0.04 1.99 2.22 1iqoA4 GLU 85 HG2 -0.02 -0.00 -0.11 -0.04 2.34 2.17 1iqoA4 GLU 85 HG3 -0.02 -0.00 0.08 -0.04 2.34 2.35 1iqoA4 GLY 86 H 0.01 0.26 -0.27 -0.55 8.43 7.88 1iqoA4 GLY 86 HA2 -0.00 0.14 0.63 -0.51 4.01 4.27 1iqoA4 GLY 86 HA3 0.02 -0.02 0.27 -0.51 4.01 3.76 1iqoA4 HIS 87 H 0.09 0.41 -0.07 -0.55 8.41 8.30 1iqoA4 HIS 87 HA 0.01 0.09 0.60 -0.75 4.63 4.57 1iqoA4 HIS 87 HB2 0.02 -0.07 0.03 -0.04 3.26 3.21 1iqoA4 HIS 87 HB3 0.00 0.17 0.11 -0.04 3.20 3.44 1iqoA4 HIS 87 HD2 0.03 -0.07 -0.08 -0.04 6.97 6.80 1iqoA4 HIS 87 HE1 0.19 -0.05 -0.14 -0.04 7.75 7.71 1iqoA4 LEU 88 H -0.16 0.41 -0.22 -0.55 8.37 7.84 1iqoA4 LEU 88 HA -0.38 0.18 0.70 -0.75 4.35 4.10 1iqoA4 LEU 88 HB2 -0.21 0.25 0.13 -0.04 1.64 1.76 1iqoA4 LEU 88 HB3 -0.22 -0.04 0.06 -0.04 1.64 1.40 1iqoA4 LEU 88 HG -1.52 -0.00 -0.33 -0.04 1.64 -0.25 1iqoA4 LEU 88 HD13 0.00 -0.03 0.01 -0.04 0.93 0.88 1iqoA4 LEU 88 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.62