============================================================================= 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 -13.409 17.086 0.000 -99.200 -91.000 PHE 10 1.000 5.782 2.321 -6.567 -99.200 -91.000 PHE 19 1.000 12.983 9.984 -1.037 -99.200 -91.000 PHE 22 1.000 10.045 4.877 0.495 -99.200 -91.000 TYR 25 0.840 9.270 -3.844 2.621 -99.200 -91.000 HIS 52 0.900 -5.229 0.513 1.055 -99.200 -91.000 PHE 55 1.000 4.932 -9.309 -5.481 -99.200 -91.000 TYR 59 0.840 -4.332 -10.172 -16.885 -99.200 -91.000 HIS 78 0.900 -9.727 -2.088 1.198 -99.200 -91.000 HIS 87 0.900 -6.629 -11.679 -7.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA13 LEU 1 HA 0.05 -0.01 0.10 -0.75 4.35 3.73 1iqoA13 LEU 1 HB2 0.08 0.00 -0.02 -0.04 1.64 1.66 1iqoA13 LEU 1 HB3 0.06 -0.10 0.07 -0.04 1.64 1.62 1iqoA13 LEU 1 HG 0.03 -0.00 0.02 -0.04 1.64 1.64 1iqoA13 LEU 1 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1iqoA13 LEU 1 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 1iqoA13 PHE 2 H 0.05 0.09 -0.00 -0.55 8.34 7.92 1iqoA13 PHE 2 HA -0.00 -0.03 0.38 -0.75 4.62 4.22 1iqoA13 PHE 2 HB2 -0.00 -0.02 -0.33 -0.04 3.15 2.76 1iqoA13 PHE 2 HB3 -0.00 0.05 0.28 -0.04 3.06 3.35 1iqoA13 PHE 2 HD2 -0.00 0.01 -0.11 -0.04 7.28 7.14 1iqoA13 PHE 2 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.32 1iqoA13 PHE 2 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1iqoA13 ILE 3 H 0.20 0.72 0.31 -0.55 8.25 8.93 1iqoA13 ILE 3 HA 0.13 -0.01 0.53 -0.75 4.18 4.08 1iqoA13 ILE 3 HB 0.05 0.07 0.18 -0.04 1.89 2.15 1iqoA13 ILE 3 HG12 0.01 0.03 0.06 -0.04 1.49 1.54 1iqoA13 ILE 3 HG13 0.06 -0.05 0.03 -0.04 1.21 1.22 1iqoA13 ILE 3 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1iqoA13 ILE 3 HD13 -0.01 0.04 0.13 -0.04 0.88 1.00 1iqoA13 ALA 4 H 0.06 0.15 0.19 -0.55 8.40 8.25 1iqoA13 ALA 4 HA 0.03 0.12 0.60 -0.75 4.34 4.34 1iqoA13 ALA 4 HB3 0.02 -0.01 0.11 -0.04 1.41 1.48 1iqoA13 THR 5 H 0.03 0.33 0.15 -0.55 8.28 8.24 1iqoA13 THR 5 HA 0.02 0.19 0.84 -0.75 4.39 4.68 1iqoA13 THR 5 HB 0.02 -0.02 -0.05 -0.04 4.32 4.23 1iqoA13 THR 5 HG23 0.01 0.06 -0.04 -0.04 1.22 1.21 1iqoA13 LEU 6 H 0.03 0.51 0.21 -0.55 8.37 8.57 1iqoA13 LEU 6 HA 0.03 0.14 0.68 -0.75 4.35 4.45 1iqoA13 LEU 6 HB2 0.04 0.05 -0.32 -0.04 1.64 1.37 1iqoA13 LEU 6 HB3 0.06 -0.11 -0.03 -0.04 1.64 1.53 1iqoA13 LEU 6 HG 0.06 -0.06 -0.06 -0.04 1.64 1.54 1iqoA13 LEU 6 HD13 0.04 0.07 0.07 -0.04 0.93 1.06 1iqoA13 LEU 6 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 1iqoA13 LYS 7 H 0.03 0.19 0.04 -0.55 8.42 8.13 1iqoA13 LYS 7 HA 0.01 0.23 1.04 -0.75 4.32 4.84 1iqoA13 LYS 7 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 1iqoA13 LYS 7 HB3 -0.00 0.02 0.08 -0.04 1.79 1.84 1iqoA13 LYS 7 HG2 0.00 0.02 -0.08 -0.04 1.46 1.36 1iqoA13 LYS 7 HG3 0.01 -0.01 -0.32 -0.04 1.46 1.10 1iqoA13 LYS 7 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1iqoA13 LYS 7 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 1iqoA13 LYS 7 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.85 1iqoA13 LYS 7 HE3 0.01 0.03 -0.15 -0.04 2.99 2.85 1iqoA13 GLY 8 H 0.04 0.19 0.00 -0.55 8.43 8.12 1iqoA13 GLY 8 HA2 0.12 0.04 0.45 -0.51 4.01 4.11 1iqoA13 GLY 8 HA3 0.21 -0.03 0.30 -0.51 4.01 3.99 1iqoA13 ILE 9 H 0.16 0.18 0.12 -0.55 8.25 8.15 1iqoA13 ILE 9 HA -0.21 0.16 0.98 -0.75 4.18 4.35 1iqoA13 ILE 9 HB 0.04 -0.01 0.18 -0.04 1.89 2.06 1iqoA13 ILE 9 HG12 -0.04 -0.01 -0.14 -0.04 1.49 1.25 1iqoA13 ILE 9 HG13 -0.01 0.08 -0.54 -0.04 1.21 0.70 1iqoA13 ILE 9 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1iqoA13 ILE 9 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 1iqoA13 PHE 10 H -0.42 0.37 0.15 -0.55 8.34 7.89 1iqoA13 PHE 10 HA 0.01 0.14 0.87 -0.75 4.62 4.89 1iqoA13 PHE 10 HB2 0.02 0.06 0.19 -0.04 3.15 3.39 1iqoA13 PHE 10 HB3 0.03 -0.13 -0.07 -0.04 3.06 2.84 1iqoA13 PHE 10 HD2 0.06 0.05 -0.28 -0.04 7.28 7.07 1iqoA13 PHE 10 HE2 0.09 -0.00 -0.08 -0.04 7.38 7.35 1iqoA13 PHE 10 HZ 0.09 0.03 -0.07 -0.04 7.32 7.33 1iqoA13 THR 11 H 0.11 0.18 0.16 -0.55 8.28 8.18 1iqoA13 THR 11 HA 0.01 0.13 0.90 -0.75 4.39 4.67 1iqoA13 THR 11 HB 0.01 -0.02 0.02 -0.04 4.32 4.28 1iqoA13 THR 11 HG23 0.04 0.01 0.04 -0.04 1.22 1.26 1iqoA13 LEU 12 H 0.00 0.12 0.19 -0.55 8.37 8.14 1iqoA13 LEU 12 HA 0.00 0.15 0.44 -0.75 4.35 4.19 1iqoA13 LEU 12 HB2 0.01 -0.11 0.17 -0.04 1.64 1.66 1iqoA13 LEU 12 HB3 0.01 0.10 0.17 -0.04 1.64 1.88 1iqoA13 LEU 12 HG 0.01 0.03 -0.05 -0.04 1.64 1.59 1iqoA13 LEU 12 HD13 0.02 0.02 -0.24 -0.04 0.93 0.69 1iqoA13 LEU 12 HD23 0.02 -0.07 -0.04 -0.04 0.89 0.75 1iqoA13 LYS 13 H 0.01 0.10 0.21 -0.55 8.42 8.19 1iqoA13 LYS 13 HA 0.02 0.06 0.32 -0.75 4.32 3.97 1iqoA13 LYS 13 HB2 0.02 0.10 0.01 -0.04 1.87 1.95 1iqoA13 LYS 13 HB3 0.01 -0.14 0.04 -0.04 1.79 1.66 1iqoA13 LYS 13 HG2 0.01 0.00 -0.19 -0.04 1.46 1.25 1iqoA13 LYS 13 HG3 0.01 -0.03 -0.36 -0.04 1.46 1.04 1iqoA13 LYS 13 HD2 0.01 -0.01 -0.33 -0.04 1.69 1.33 1iqoA13 LYS 13 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1iqoA13 LYS 13 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.85 1iqoA13 LYS 13 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.90 1iqoA13 ASP 14 H 0.01 -0.04 -0.60 -0.55 8.40 7.23 1iqoA13 ASP 14 HA 0.00 0.10 0.51 -0.75 4.63 4.48 1iqoA13 ASP 14 HB2 0.00 0.04 -0.06 -0.04 2.71 2.65 1iqoA13 ASP 14 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.70 1iqoA13 LEU 15 H 0.03 0.81 -0.10 -0.55 8.37 8.57 1iqoA13 LEU 15 HA 0.08 -0.02 0.31 -0.75 4.35 3.96 1iqoA13 LEU 15 HB2 0.24 -0.24 -0.15 -0.04 1.64 1.45 1iqoA13 LEU 15 HB3 0.08 0.34 -0.37 -0.04 1.64 1.65 1iqoA13 LEU 15 HG 0.08 0.00 -0.25 -0.04 1.64 1.43 1iqoA13 LEU 15 HD13 0.06 0.01 -0.59 -0.04 0.93 0.37 1iqoA13 LEU 15 HD23 0.24 -0.10 -0.02 -0.04 0.89 0.97 1iqoA13 PRO 16 HA -0.17 -0.01 0.60 -0.51 4.44 4.34 1iqoA13 PRO 16 HB2 -0.13 -0.15 0.06 -0.04 2.28 2.02 1iqoA13 PRO 16 HB3 -0.10 0.11 0.07 -0.04 2.02 2.06 1iqoA13 PRO 16 HG2 -0.05 -0.01 -0.10 -0.04 2.03 1.83 1iqoA13 PRO 16 HG3 -0.04 0.01 -0.06 -0.04 2.03 1.90 1iqoA13 PRO 16 HD2 -0.01 0.07 -0.11 -0.04 3.68 3.60 1iqoA13 PRO 16 HD3 -0.00 0.01 -0.66 -0.04 3.65 2.96 1iqoA13 GLU 17 H -0.48 0.18 -0.45 -0.55 8.60 7.29 1iqoA13 GLU 17 HA -0.55 0.01 0.22 -0.75 4.29 3.22 1iqoA13 GLU 17 HB2 -0.38 0.05 0.04 -0.04 2.09 1.76 1iqoA13 GLU 17 HB3 -2.35 0.00 0.01 -0.04 1.99 -0.39 1iqoA13 GLU 17 HG2 -0.52 -0.06 -0.12 -0.04 2.34 1.60 1iqoA13 GLU 17 HG3 -0.36 0.05 -0.77 -0.04 2.34 1.23 1iqoA13 GLU 18 H -0.14 -0.02 0.14 -0.55 8.60 8.03 1iqoA13 GLU 18 HA -0.01 0.14 0.57 -0.75 4.29 4.23 1iqoA13 GLU 18 HB2 0.02 0.06 -0.18 -0.04 2.09 1.95 1iqoA13 GLU 18 HB3 0.04 -0.04 -0.03 -0.04 1.99 1.93 1iqoA13 GLU 18 HG2 0.02 -0.01 0.14 -0.04 2.34 2.45 1iqoA13 GLU 18 HG3 0.02 0.02 0.18 -0.04 2.34 2.51 1iqoA13 PHE 19 H -0.09 0.17 -0.02 -0.55 8.34 7.85 1iqoA13 PHE 19 HA -0.11 0.05 0.48 -0.75 4.62 4.27 1iqoA13 PHE 19 HB2 -0.04 0.18 0.03 -0.04 3.15 3.27 1iqoA13 PHE 19 HB3 -0.05 -0.07 0.01 -0.04 3.06 2.91 1iqoA13 PHE 19 HD2 0.03 -0.02 0.01 -0.04 7.28 7.27 1iqoA13 PHE 19 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.35 1iqoA13 PHE 19 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1iqoA13 ARG 20 H -0.16 0.11 0.04 -0.55 8.46 7.90 1iqoA13 ARG 20 HA -0.28 0.05 0.40 -0.75 4.34 3.76 1iqoA13 ARG 20 HB2 -0.50 -0.05 -0.09 -0.04 1.90 1.22 1iqoA13 ARG 20 HB3 -1.07 0.22 -0.01 -0.04 1.80 0.90 1iqoA13 ARG 20 HG2 -0.45 -0.01 -0.06 -0.04 1.67 1.10 1iqoA13 ARG 20 HG3 -0.39 0.13 -0.09 -0.04 1.67 1.28 1iqoA13 ARG 20 HD2 -0.18 0.00 0.06 -0.04 3.22 3.06 1iqoA13 ARG 20 HD3 -0.21 -0.04 0.01 -0.04 3.22 2.94 1iqoA13 PRO 21 HA -0.18 -0.00 0.49 -0.51 4.44 4.23 1iqoA13 PRO 21 HB2 -0.05 -0.05 0.09 -0.04 2.28 2.22 1iqoA13 PRO 21 HB3 -0.04 0.15 0.01 -0.04 2.02 2.10 1iqoA13 PRO 21 HG2 -0.07 0.03 0.09 -0.04 2.03 2.03 1iqoA13 PRO 21 HG3 -0.09 0.21 0.09 -0.04 2.03 2.21 1iqoA13 PRO 21 HD2 -0.18 0.11 0.19 -0.04 3.68 3.76 1iqoA13 PRO 21 HD3 -0.17 0.08 0.22 -0.04 3.65 3.74 1iqoA13 PHE 22 H -0.04 0.10 0.28 -0.55 8.34 8.13 1iqoA13 PHE 22 HA -0.06 0.25 0.81 -0.75 4.62 4.87 1iqoA13 PHE 22 HB2 -0.04 -0.06 0.12 -0.04 3.15 3.13 1iqoA13 PHE 22 HB3 0.00 0.00 0.00 -0.04 3.06 3.03 1iqoA13 PHE 22 HD2 -0.10 -0.07 0.02 -0.04 7.28 7.09 1iqoA13 PHE 22 HE2 -0.05 -0.04 -0.01 -0.04 7.38 7.24 1iqoA13 PHE 22 HZ -0.08 -0.03 -0.00 -0.04 7.32 7.16 1iqoA13 VAL 23 H 0.22 0.10 0.14 -0.55 8.24 8.15 1iqoA13 VAL 23 HA 0.56 0.20 0.70 -0.75 4.13 4.84 1iqoA13 VAL 23 HB 0.24 0.12 -0.03 -0.04 2.12 2.42 1iqoA13 VAL 23 HG13 0.20 0.01 -0.00 -0.04 0.97 1.13 1iqoA13 VAL 23 HG23 0.39 -0.00 -0.02 -0.04 0.95 1.28 1iqoA13 ASP 24 H 0.16 0.07 -0.31 -0.55 8.40 7.77 1iqoA13 ASP 24 HA 0.08 0.12 0.27 -0.75 4.63 4.36 1iqoA13 ASP 24 HB2 0.04 0.06 0.00 -0.04 2.71 2.77 1iqoA13 ASP 24 HB3 0.07 0.08 -0.11 -0.04 2.70 2.70 1iqoA13 TYR 25 H 0.43 0.17 -0.72 -0.55 8.29 7.63 1iqoA13 TYR 25 HA 0.03 0.08 0.27 -0.75 4.56 4.19 1iqoA13 TYR 25 HB2 0.03 0.03 -0.01 -0.04 3.06 3.07 1iqoA13 TYR 25 HB3 0.05 0.05 -0.01 -0.04 2.98 3.03 1iqoA13 TYR 25 HD2 0.06 -0.08 -0.09 -0.04 7.15 6.99 1iqoA13 TYR 25 HE2 0.06 -0.03 0.02 -0.04 6.85 6.85 1iqoA13 LYS 26 H -0.45 0.46 -0.24 -0.55 8.42 7.63 1iqoA13 LYS 26 HA -0.51 0.07 0.45 -0.75 4.32 3.57 1iqoA13 LYS 26 HB2 -0.63 -0.02 0.13 -0.04 1.87 1.31 1iqoA13 LYS 26 HB3 -0.10 0.06 0.03 -0.04 1.79 1.73 1iqoA13 LYS 26 HG2 -0.22 -0.01 -0.00 -0.04 1.46 1.18 1iqoA13 LYS 26 HG3 -0.31 0.01 0.04 -0.04 1.46 1.15 1iqoA13 LYS 26 HD2 0.10 -0.00 -0.04 -0.04 1.69 1.70 1iqoA13 LYS 26 HD3 -0.20 -0.01 -0.04 -0.04 1.68 1.39 1iqoA13 LYS 26 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1iqoA13 LYS 26 HE3 -0.10 0.02 -0.01 -0.04 2.99 2.86 1iqoA13 ALA 27 H -0.03 0.30 -0.29 -0.55 8.40 7.84 1iqoA13 ALA 27 HA 0.03 0.06 0.45 -0.75 4.34 4.12 1iqoA13 ALA 27 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1iqoA13 GLY 28 H -0.01 0.40 -0.39 -0.55 8.43 7.89 1iqoA13 GLY 28 HA2 -0.00 0.01 0.88 -0.51 4.01 4.38 1iqoA13 GLY 28 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 1iqoA13 LEU 29 H -0.07 0.26 -0.42 -0.55 8.37 7.59 1iqoA13 LEU 29 HA -0.01 0.07 0.40 -0.75 4.35 4.05 1iqoA13 LEU 29 HB2 -0.12 0.17 0.17 -0.04 1.64 1.82 1iqoA13 LEU 29 HB3 -0.07 -0.02 -0.03 -0.04 1.64 1.47 1iqoA13 LEU 29 HG -0.22 0.07 -0.08 -0.04 1.64 1.37 1iqoA13 LEU 29 HD13 -0.16 -0.03 0.02 -0.04 0.93 0.72 1iqoA13 LEU 29 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1iqoA13 GLU 30 H -0.03 -0.14 -0.60 -0.55 8.60 7.29 1iqoA13 GLU 30 HA -0.01 0.12 0.27 -0.75 4.29 3.92 1iqoA13 GLU 30 HB2 -0.02 0.26 -0.08 -0.04 2.09 2.21 1iqoA13 GLU 30 HB3 -0.03 -0.05 -0.11 -0.04 1.99 1.76 1iqoA13 GLU 30 HG2 -0.01 -0.01 0.10 -0.04 2.34 2.37 1iqoA13 GLU 30 HG3 -0.01 0.01 0.09 -0.04 2.34 2.38 1iqoA13 LYS 31 H -0.01 0.14 -0.06 -0.55 8.42 7.94 1iqoA13 LYS 31 HA -0.00 0.02 0.32 -0.75 4.32 3.91 1iqoA13 LYS 31 HB2 -0.01 0.21 0.06 -0.04 1.87 2.10 1iqoA13 LYS 31 HB3 -0.00 -0.04 0.14 -0.04 1.79 1.85 1iqoA13 LYS 31 HG2 0.00 0.00 -0.01 -0.04 1.46 1.41 1iqoA13 LYS 31 HG3 -0.00 -0.00 -0.34 -0.04 1.46 1.07 1iqoA13 LYS 31 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1iqoA13 LYS 31 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 1iqoA13 LYS 31 HE2 -0.00 0.05 -0.10 -0.04 2.99 2.89 1iqoA13 LYS 31 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1iqoA13 LYS 32 H -0.02 0.01 -0.22 -0.55 8.42 7.63 1iqoA13 LYS 32 HA -0.02 0.14 0.38 -0.75 4.32 4.06 1iqoA13 LYS 32 HB2 -0.05 -0.00 -0.00 -0.04 1.87 1.77 1iqoA13 LYS 32 HB3 -0.06 -0.00 -0.01 -0.04 1.79 1.67 1iqoA13 LYS 32 HG2 -0.07 0.16 0.07 -0.04 1.46 1.57 1iqoA13 LYS 32 HG3 -0.02 0.02 0.15 -0.04 1.46 1.57 1iqoA13 LYS 32 HD2 0.05 0.08 0.09 -0.04 1.69 1.88 1iqoA13 LYS 32 HD3 0.01 -0.01 -0.24 -0.04 1.68 1.40 1iqoA13 LYS 32 HE2 -0.13 0.13 -0.07 -0.04 2.99 2.88 1iqoA13 LYS 32 HE3 0.13 -0.05 -0.06 -0.04 2.99 2.97 1iqoA13 LYS 33 H 0.01 0.23 -0.12 -0.55 8.42 7.98 1iqoA13 LYS 33 HA 0.02 0.04 0.36 -0.75 4.32 3.98 1iqoA13 LYS 33 HB2 0.05 -0.00 -0.36 -0.04 1.87 1.51 1iqoA13 LYS 33 HB3 0.06 -0.10 0.05 -0.04 1.79 1.76 1iqoA13 LYS 33 HG2 0.02 0.34 0.28 -0.04 1.46 2.06 1iqoA13 LYS 33 HG3 0.04 -0.04 0.03 -0.04 1.46 1.44 1iqoA13 LYS 33 HD2 0.03 -0.08 -0.01 -0.04 1.69 1.58 1iqoA13 LYS 33 HD3 0.02 -0.10 0.03 -0.04 1.68 1.59 1iqoA13 LYS 33 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 1iqoA13 LYS 33 HE3 0.01 0.11 0.05 -0.04 2.99 3.11 1iqoA13 LEU 34 H 0.02 0.20 -0.01 -0.55 8.37 8.03 1iqoA13 LEU 34 HA 0.03 0.25 0.89 -0.75 4.35 4.76 1iqoA13 LEU 34 HB2 0.01 -0.00 0.17 -0.04 1.64 1.77 1iqoA13 LEU 34 HB3 0.01 0.02 0.14 -0.04 1.64 1.78 1iqoA13 LEU 34 HG 0.01 -0.01 -0.26 -0.04 1.64 1.34 1iqoA13 LEU 34 HD13 0.01 0.01 0.00 -0.04 0.93 0.90 1iqoA13 LEU 34 HD23 0.01 0.00 -0.08 -0.04 0.89 0.79 1iqoA13 SER 35 H 0.03 0.21 -0.35 -0.55 8.46 7.80 1iqoA13 SER 35 HA 0.01 0.25 0.82 -0.75 4.49 4.81 1iqoA13 SER 35 HB2 0.02 0.06 -0.00 -0.04 3.95 3.99 1iqoA13 SER 35 HB3 0.02 -0.10 -0.04 -0.04 3.93 3.76 1iqoA13 ASP 36 H 0.01 0.23 0.17 -0.55 8.40 8.26 1iqoA13 ASP 36 HA 0.01 -0.01 0.67 -0.75 4.63 4.55 1iqoA13 ASP 36 HB2 0.01 0.04 0.16 -0.04 2.71 2.88 1iqoA13 ASP 36 HB3 0.00 0.04 0.16 -0.04 2.70 2.87 1iqoA13 ASP 37 H 0.01 0.03 -0.46 -0.55 8.40 7.43 1iqoA13 ASP 37 HA -0.00 0.20 0.75 -0.75 4.63 4.83 1iqoA13 ASP 37 HB2 0.01 0.02 0.04 -0.04 2.71 2.73 1iqoA13 ASP 37 HB3 0.00 0.06 0.15 -0.04 2.70 2.87 1iqoA13 ASP 38 H -0.00 0.01 -0.55 -0.55 8.40 7.30 1iqoA13 ASP 38 HA -0.04 0.15 0.60 -0.75 4.63 4.59 1iqoA13 ASP 38 HB2 0.02 0.05 0.02 -0.04 2.71 2.76 1iqoA13 ASP 38 HB3 0.00 -0.06 -0.28 -0.04 2.70 2.33 1iqoA13 GLU 39 H -0.21 0.32 0.24 -0.55 8.60 8.41 1iqoA13 GLU 39 HA -0.08 0.11 0.83 -0.75 4.29 4.40 1iqoA13 GLU 39 HB2 -0.11 0.24 -0.06 -0.04 2.09 2.12 1iqoA13 GLU 39 HB3 -0.11 -0.11 -0.19 -0.04 1.99 1.54 1iqoA13 GLU 39 HG2 -0.04 -0.07 -0.00 -0.04 2.34 2.19 1iqoA13 GLU 39 HG3 -0.04 0.05 -0.33 -0.04 2.34 1.98 1iqoA13 ILE 40 H -0.11 0.42 0.14 -0.55 8.25 8.15 1iqoA13 ILE 40 HA -0.27 0.01 0.81 -0.75 4.18 3.98 1iqoA13 ILE 40 HB -0.04 -0.00 0.05 -0.04 1.89 1.86 1iqoA13 ILE 40 HG12 -0.62 0.09 -0.08 -0.04 1.49 0.85 1iqoA13 ILE 40 HG13 -0.18 -0.08 -0.71 -0.04 1.21 0.20 1iqoA13 ILE 40 HG23 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1iqoA13 ILE 40 HD13 0.14 -0.02 -0.14 -0.04 0.88 0.83 1iqoA13 ALA 41 H -0.14 0.38 0.12 -0.55 8.40 8.21 1iqoA13 ALA 41 HA -0.24 0.12 0.95 -0.75 4.34 4.43 1iqoA13 ALA 41 HB3 -0.09 -0.01 0.02 -0.04 1.41 1.29 1iqoA13 ILE 42 H -0.48 0.32 0.17 -0.55 8.25 7.71 1iqoA13 ILE 42 HA -0.08 0.14 1.01 -0.75 4.18 4.49 1iqoA13 ILE 42 HB -0.55 -0.04 0.05 -0.04 1.89 1.31 1iqoA13 ILE 42 HG12 0.18 -0.00 -0.09 -0.04 1.49 1.53 1iqoA13 ILE 42 HG13 -0.05 -0.05 -0.16 -0.04 1.21 0.91 1iqoA13 ILE 42 HG23 0.12 0.00 -0.25 -0.04 0.93 0.76 1iqoA13 ILE 42 HD13 -0.84 -0.04 -0.33 -0.04 0.88 -0.37 1iqoA13 ILE 43 H 0.03 0.67 0.22 -0.55 8.25 8.62 1iqoA13 ILE 43 HA 0.02 0.21 1.18 -0.75 4.18 4.84 1iqoA13 ILE 43 HB 0.07 0.07 0.19 -0.04 1.89 2.18 1iqoA13 ILE 43 HG12 0.01 -0.04 -0.13 -0.04 1.49 1.29 1iqoA13 ILE 43 HG13 -0.02 0.03 -0.34 -0.04 1.21 0.84 1iqoA13 ILE 43 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 1iqoA13 ILE 43 HD13 -0.00 -0.02 -0.21 -0.04 0.88 0.61 1iqoA13 SER 44 H 0.05 0.34 0.22 -0.55 8.46 8.52 1iqoA13 SER 44 HA 0.03 -0.19 0.61 -0.75 4.49 4.19 1iqoA13 SER 44 HB2 0.04 0.02 0.08 -0.04 3.95 4.06 1iqoA13 SER 44 HB3 0.03 -0.05 0.02 -0.04 3.93 3.89 1iqoA13 ILE 45 H -0.05 -0.19 0.24 -0.55 8.25 7.70 1iqoA13 ILE 45 HA -0.02 0.23 0.87 -0.75 4.18 4.51 1iqoA13 ILE 45 HB -0.08 0.03 0.04 -0.04 1.89 1.84 1iqoA13 ILE 45 HG12 -0.20 -0.06 -0.07 -0.04 1.49 1.12 1iqoA13 ILE 45 HG13 -0.44 0.11 -0.02 -0.04 1.21 0.82 1iqoA13 ILE 45 HG23 -0.05 0.12 -0.20 -0.04 0.93 0.75 1iqoA13 ILE 45 HD13 -0.58 -0.00 -0.08 -0.04 0.88 0.18 1iqoA13 LYS 46 H -0.08 -0.07 0.17 -0.55 8.42 7.89 1iqoA13 LYS 46 HA -0.01 0.27 0.92 -0.75 4.32 4.74 1iqoA13 LYS 46 HB2 -0.06 0.04 0.14 -0.04 1.87 1.94 1iqoA13 LYS 46 HB3 -0.02 -0.16 0.14 -0.04 1.79 1.71 1iqoA13 LYS 46 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 1iqoA13 LYS 46 HG3 -0.01 0.14 0.12 -0.04 1.46 1.68 1iqoA13 LYS 46 HD2 -0.06 -0.04 -0.50 -0.04 1.69 1.05 1iqoA13 LYS 46 HD3 -0.05 -0.00 -0.08 -0.04 1.68 1.50 1iqoA13 LYS 46 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1iqoA13 LYS 46 HE3 -0.01 0.08 -0.03 -0.04 2.99 2.99 1iqoA13 GLY 47 H 0.00 0.33 0.08 -0.55 8.43 8.30 1iqoA13 GLY 47 HA2 0.00 0.03 0.36 -0.51 4.01 3.89 1iqoA13 GLY 47 HA3 0.00 0.12 0.31 -0.51 4.01 3.93 1iqoA13 THR 48 H -0.00 0.02 -0.25 -0.55 8.28 7.51 1iqoA13 THR 48 HA -0.00 0.12 0.40 -0.75 4.39 4.16 1iqoA13 THR 48 HB 0.00 -0.01 0.08 -0.04 4.32 4.34 1iqoA13 THR 48 HG23 0.00 -0.04 -0.04 -0.04 1.22 1.10 1iqoA13 GLN 49 H -0.01 -0.04 -0.40 -0.55 8.47 7.47 1iqoA13 GLN 49 HA 0.00 0.10 0.57 -0.75 4.36 4.28 1iqoA13 GLN 49 HB2 -0.02 -0.07 0.28 -0.04 2.15 2.30 1iqoA13 GLN 49 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 1iqoA13 GLN 49 HG2 0.00 -0.03 -0.02 -0.04 2.40 2.31 1iqoA13 GLN 49 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1iqoA13 GLN 49 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 1iqoA13 GLN 49 HE22 0.04 -0.01 -0.00 -0.04 7.69 7.68 1iqoA13 SER 50 H -0.01 0.05 0.23 -0.55 8.46 8.19 1iqoA13 SER 50 HA -0.00 0.06 0.25 -0.75 4.49 4.04 1iqoA13 SER 50 HB2 0.02 -0.05 -0.34 -0.04 3.95 3.55 1iqoA13 SER 50 HB3 0.02 -0.08 0.23 -0.04 3.93 4.06 1iqoA13 ASN 51 H -0.00 0.11 0.13 -0.55 8.53 8.23 1iqoA13 ASN 51 HA -0.01 -0.39 0.45 -0.75 4.76 4.05 1iqoA13 ASN 51 HB2 0.08 0.20 -0.14 -0.04 2.88 2.98 1iqoA13 ASN 51 HB3 0.07 -0.09 0.01 -0.04 2.79 2.74 1iqoA13 ASN 51 HD21 0.02 0.12 -0.33 -0.04 7.03 6.80 1iqoA13 ASN 51 HD22 0.01 0.06 -0.14 -0.04 7.74 7.63 1iqoA13 HIS 52 H 0.12 0.09 -0.11 -0.55 8.41 7.97 1iqoA13 HIS 52 HA 0.01 0.17 0.82 -0.75 4.63 4.87 1iqoA13 HIS 52 HB2 0.04 0.24 0.18 -0.04 3.26 3.68 1iqoA13 HIS 52 HB3 0.04 -0.02 0.11 -0.04 3.20 3.29 1iqoA13 HIS 52 HD2 0.24 0.29 0.07 -0.04 6.97 7.53 1iqoA13 HIS 52 HE1 -0.08 -0.06 0.01 -0.04 7.75 7.58 1iqoA13 VAL 53 H 0.09 0.22 0.06 -0.55 8.24 8.05 1iqoA13 VAL 53 HA 0.04 -0.01 0.67 -0.75 4.13 4.08 1iqoA13 VAL 53 HB 0.12 -0.02 0.01 -0.04 2.12 2.20 1iqoA13 VAL 53 HG13 0.08 0.02 0.00 -0.04 0.97 1.04 1iqoA13 VAL 53 HG23 0.12 -0.03 -0.13 -0.04 0.95 0.86 1iqoA13 LEU 54 H 0.00 0.30 0.15 -0.55 8.37 8.28 1iqoA13 LEU 54 HA 0.05 0.08 0.80 -0.75 4.35 4.52 1iqoA13 LEU 54 HB2 0.02 0.04 -0.16 -0.04 1.64 1.50 1iqoA13 LEU 54 HB3 0.01 -0.01 0.04 -0.04 1.64 1.64 1iqoA13 LEU 54 HG 0.04 -0.04 -0.04 -0.04 1.64 1.56 1iqoA13 LEU 54 HD13 0.05 -0.05 0.02 -0.04 0.93 0.91 1iqoA13 LEU 54 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1iqoA13 PHE 55 H 0.17 0.13 0.12 -0.55 8.34 8.21 1iqoA13 PHE 55 HA -0.03 0.05 0.56 -0.75 4.62 4.45 1iqoA13 PHE 55 HB2 -0.03 -0.01 0.12 -0.04 3.15 3.19 1iqoA13 PHE 55 HB3 -0.05 0.00 -0.01 -0.04 3.06 2.97 1iqoA13 PHE 55 HD2 -0.03 -0.05 -0.08 -0.04 7.28 7.08 1iqoA13 PHE 55 HE2 -0.03 -0.02 -0.05 -0.04 7.38 7.24 1iqoA13 PHE 55 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 1iqoA13 LEU 56 H -0.68 0.44 0.37 -0.55 8.37 7.95 1iqoA13 LEU 56 HA -0.08 0.11 0.81 -0.75 4.35 4.44 1iqoA13 LEU 56 HB2 -0.16 -0.15 -0.17 -0.04 1.64 1.12 1iqoA13 LEU 56 HB3 -0.15 0.01 -0.33 -0.04 1.64 1.13 1iqoA13 LEU 56 HG -0.06 -0.11 -0.05 -0.04 1.64 1.38 1iqoA13 LEU 56 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.78 1iqoA13 LEU 56 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 1iqoA13 SER 57 H -0.04 0.07 0.07 -0.55 8.46 8.01 1iqoA13 SER 57 HA -0.05 0.23 0.89 -0.75 4.49 4.81 1iqoA13 SER 57 HB2 0.03 -0.08 0.22 -0.04 3.95 4.08 1iqoA13 SER 57 HB3 0.03 0.06 0.07 -0.04 3.93 4.05 1iqoA13 SER 58 H 0.06 0.18 0.13 -0.55 8.46 8.28 1iqoA13 SER 58 HA 0.04 -0.02 0.38 -0.75 4.49 4.13 1iqoA13 SER 58 HB2 0.02 -0.02 -0.04 -0.04 3.95 3.87 1iqoA13 SER 58 HB3 0.01 0.26 0.13 -0.04 3.93 4.29 1iqoA13 TYR 59 H 0.11 0.02 0.13 -0.55 8.29 8.00 1iqoA13 TYR 59 HA -0.00 0.24 0.77 -0.75 4.56 4.82 1iqoA13 TYR 59 HB2 -0.00 -0.03 -0.15 -0.04 3.06 2.83 1iqoA13 TYR 59 HB3 -0.00 -0.06 0.07 -0.04 2.98 2.94 1iqoA13 TYR 59 HD2 0.01 0.15 0.04 -0.04 7.15 7.30 1iqoA13 TYR 59 HE2 0.02 -0.03 0.01 -0.04 6.85 6.80 1iqoA13 ASN 60 H 0.11 0.02 0.17 -0.55 8.53 8.29 1iqoA13 ASN 60 HA 0.04 0.03 0.32 -0.75 4.76 4.40 1iqoA13 ASN 60 HB2 0.00 -0.07 -0.25 -0.04 2.88 2.52 1iqoA13 ASN 60 HB3 -0.02 0.17 0.20 -0.04 2.79 3.10 1iqoA13 ASN 60 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 1iqoA13 ASN 60 HD22 -0.00 0.00 0.04 -0.04 7.74 7.74 1iqoA13 SER 61 H 0.17 0.05 -0.22 -0.55 8.46 7.91 1iqoA13 SER 61 HA 0.06 0.16 0.56 -0.75 4.49 4.51 1iqoA13 SER 61 HB2 0.16 -0.14 -0.16 -0.04 3.95 3.77 1iqoA13 SER 61 HB3 0.04 0.05 0.05 -0.04 3.93 4.02 1iqoA13 VAL 62 H 0.06 0.29 0.09 -0.55 8.24 8.14 1iqoA13 VAL 62 HA 0.05 0.04 0.95 -0.75 4.13 4.42 1iqoA13 VAL 62 HB 0.02 0.04 -0.02 -0.04 2.12 2.12 1iqoA13 VAL 62 HG13 0.03 0.02 -0.16 -0.04 0.97 0.81 1iqoA13 VAL 62 HG23 0.03 0.03 0.09 -0.04 0.95 1.06 1iqoA13 ASP 63 H 0.03 -0.08 -0.01 -0.55 8.40 7.80 1iqoA13 ASP 63 HA 0.02 0.18 0.43 -0.75 4.63 4.50 1iqoA13 ASP 63 HB2 0.05 0.06 0.04 -0.04 2.71 2.82 1iqoA13 ASP 63 HB3 0.04 0.22 0.21 -0.04 2.70 3.13 1iqoA13 GLU 64 H 0.08 0.20 0.11 -0.55 8.60 8.45 1iqoA13 GLU 64 HA -0.01 0.23 0.69 -0.75 4.29 4.45 1iqoA13 GLU 64 HB2 0.10 -0.01 0.15 -0.04 2.09 2.28 1iqoA13 GLU 64 HB3 0.00 0.08 -0.03 -0.04 1.99 2.00 1iqoA13 GLU 64 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 1iqoA13 GLU 64 HG3 0.03 -0.01 -0.03 -0.04 2.34 2.30 1iqoA13 ILE 65 H -0.15 0.09 0.08 -0.55 8.25 7.72 1iqoA13 ILE 65 HA -0.24 0.17 0.42 -0.75 4.18 3.77 1iqoA13 ILE 65 HB -1.31 0.06 0.11 -0.04 1.89 0.71 1iqoA13 ILE 65 HG12 -0.17 0.01 -0.12 -0.04 1.49 1.17 1iqoA13 ILE 65 HG13 -0.27 0.05 0.08 -0.04 1.21 1.03 1iqoA13 ILE 65 HG23 -0.11 -0.02 0.03 -0.04 0.93 0.78 1iqoA13 ILE 65 HD13 -0.26 0.01 -0.04 -0.04 0.88 0.54 1iqoA13 ARG 66 H -0.06 -0.13 -0.44 -0.55 8.46 7.28 1iqoA13 ARG 66 HA -0.04 0.15 0.49 -0.75 4.34 4.19 1iqoA13 ARG 66 HB2 -0.01 -0.13 0.05 -0.04 1.90 1.77 1iqoA13 ARG 66 HB3 -0.01 0.12 -0.03 -0.04 1.80 1.84 1iqoA13 ARG 66 HG2 -0.01 -0.00 0.00 -0.04 1.67 1.62 1iqoA13 ARG 66 HG3 -0.00 0.02 -0.04 -0.04 1.67 1.61 1iqoA13 ARG 66 HD2 -0.01 0.01 -0.23 -0.04 3.22 2.96 1iqoA13 ARG 66 HD3 -0.00 0.05 -0.08 -0.04 3.22 3.15 1iqoA13 LYS 67 H -0.03 0.24 -0.19 -0.55 8.42 7.89 1iqoA13 LYS 67 HA -0.02 0.06 0.35 -0.75 4.32 3.96 1iqoA13 LYS 67 HB2 -0.02 0.19 0.25 -0.04 1.87 2.26 1iqoA13 LYS 67 HB3 -0.03 0.03 -0.02 -0.04 1.79 1.73 1iqoA13 LYS 67 HG2 -0.02 0.00 0.04 -0.04 1.46 1.45 1iqoA13 LYS 67 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 1iqoA13 LYS 67 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1iqoA13 LYS 67 HD3 -0.01 0.00 0.01 -0.04 1.68 1.64 1iqoA13 LYS 67 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 1iqoA13 LYS 67 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1iqoA13 GLU 68 H -0.05 0.29 -0.49 -0.55 8.60 7.80 1iqoA13 GLU 68 HA -0.06 0.09 0.46 -0.75 4.29 4.03 1iqoA13 GLU 68 HB2 -0.09 0.09 0.08 -0.04 2.09 2.14 1iqoA13 GLU 68 HB3 -0.05 0.01 0.11 -0.04 1.99 2.02 1iqoA13 GLU 68 HG2 -0.09 0.01 -0.08 -0.04 2.34 2.13 1iqoA13 GLU 68 HG3 -0.13 -0.03 -0.03 -0.04 2.34 2.11 1iqoA13 LEU 69 H -0.03 0.41 -0.06 -0.55 8.37 8.14 1iqoA13 LEU 69 HA 0.01 0.05 0.39 -0.75 4.35 4.06 1iqoA13 LEU 69 HB2 -0.03 0.20 0.22 -0.04 1.64 2.00 1iqoA13 LEU 69 HB3 -0.01 0.01 0.01 -0.04 1.64 1.60 1iqoA13 LEU 69 HG 0.01 0.01 -0.00 -0.04 1.64 1.61 1iqoA13 LEU 69 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1iqoA13 LEU 69 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 1iqoA13 GLU 70 H -0.02 0.65 -0.07 -0.55 8.60 8.61 1iqoA13 GLU 70 HA 0.00 0.02 0.30 -0.75 4.29 3.86 1iqoA13 GLU 70 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 1iqoA13 GLU 70 HB3 -0.01 0.02 0.05 -0.04 1.99 2.02 1iqoA13 GLU 70 HG2 -0.02 0.03 0.11 -0.04 2.34 2.42 1iqoA13 GLU 70 HG3 -0.02 0.04 -0.23 -0.04 2.34 2.10 1iqoA13 GLU 71 H -0.02 0.29 -0.65 -0.55 8.60 7.68 1iqoA13 GLU 71 HA -0.03 -0.04 0.44 -0.75 4.29 3.91 1iqoA13 GLU 71 HB2 -0.03 0.30 0.22 -0.04 2.09 2.53 1iqoA13 GLU 71 HB3 -0.03 0.09 0.11 -0.04 1.99 2.11 1iqoA13 GLU 71 HG2 -0.04 -0.01 0.00 -0.04 2.34 2.24 1iqoA13 GLU 71 HG3 -0.04 -0.15 0.12 -0.04 2.34 2.23 1iqoA13 ALA 72 H 0.00 0.41 -0.13 -0.55 8.40 8.14 1iqoA13 ALA 72 HA -0.01 0.01 0.45 -0.75 4.34 4.03 1iqoA13 ALA 72 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 1iqoA13 GLY 73 H 0.04 0.49 -0.25 -0.55 8.43 8.16 1iqoA13 GLY 73 HA2 0.14 0.03 0.33 -0.51 4.01 4.01 1iqoA13 GLY 73 HA3 0.06 -0.03 0.23 -0.51 4.01 3.76 1iqoA13 ALA 74 H 0.02 0.28 -0.16 -0.55 8.40 7.98 1iqoA13 ALA 74 HA 0.01 0.07 0.16 -0.75 4.34 3.83 1iqoA13 ALA 74 HB3 0.01 0.01 -0.00 -0.04 1.41 1.38 1iqoA13 LYS 75 H -0.04 0.27 -0.05 -0.55 8.42 8.04 1iqoA13 LYS 75 HA -0.03 0.11 0.61 -0.75 4.32 4.27 1iqoA13 LYS 75 HB2 -0.03 0.06 0.05 -0.04 1.87 1.91 1iqoA13 LYS 75 HB3 -0.05 0.09 0.36 -0.04 1.79 2.15 1iqoA13 LYS 75 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.37 1iqoA13 LYS 75 HG3 -0.04 0.02 -0.11 -0.04 1.46 1.29 1iqoA13 LYS 75 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.54 1iqoA13 LYS 75 HD3 -0.02 0.06 0.02 -0.04 1.68 1.70 1iqoA13 LYS 75 HE2 -0.02 0.00 -0.06 -0.04 2.99 2.87 1iqoA13 LYS 75 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1iqoA13 ILE 76 H -0.07 0.13 0.11 -0.55 8.25 7.87 1iqoA13 ILE 76 HA -0.05 0.21 0.84 -0.75 4.18 4.44 1iqoA13 ILE 76 HB -0.05 0.03 0.09 -0.04 1.89 1.92 1iqoA13 ILE 76 HG12 -0.05 -0.02 0.10 -0.04 1.49 1.48 1iqoA13 ILE 76 HG13 -0.08 0.03 0.23 -0.04 1.21 1.36 1iqoA13 ILE 76 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.85 1iqoA13 ILE 76 HD13 -0.04 0.01 0.05 -0.04 0.88 0.86 1iqoA13 ASN 77 H -0.11 0.20 0.19 -0.55 8.53 8.27 1iqoA13 ASN 77 HA -0.22 0.11 0.44 -0.75 4.76 4.34 1iqoA13 ASN 77 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.94 1iqoA13 ASN 77 HB3 -0.03 0.18 -0.08 -0.04 2.79 2.82 1iqoA13 ASN 77 HD21 0.01 0.02 -0.03 -0.04 7.03 6.98 1iqoA13 ASN 77 HD22 -0.01 -0.05 -0.06 -0.04 7.74 7.58 1iqoA13 HIS 78 H -0.02 0.14 0.14 -0.55 8.41 8.12 1iqoA13 HIS 78 HA 0.00 0.17 0.70 -0.75 4.63 4.75 1iqoA13 HIS 78 HB2 0.01 -0.03 0.05 -0.04 3.26 3.24 1iqoA13 HIS 78 HB3 -0.01 -0.07 0.11 -0.04 3.20 3.19 1iqoA13 HIS 78 HD2 -0.01 -0.05 0.01 -0.04 6.97 6.88 1iqoA13 HIS 78 HE1 0.26 0.03 -0.03 -0.04 7.75 7.95 1iqoA13 THR 79 H 0.11 0.12 0.03 -0.55 8.28 7.98 1iqoA13 THR 79 HA 0.04 0.32 0.90 -0.75 4.39 4.89 1iqoA13 THR 79 HB 0.02 0.16 -0.01 -0.04 4.32 4.44 1iqoA13 THR 79 HG23 0.02 -0.06 0.13 -0.04 1.22 1.27 1iqoA13 THR 80 H 0.06 0.22 -0.22 -0.55 8.28 7.80 1iqoA13 THR 80 HA 0.01 0.10 0.37 -0.75 4.39 4.12 1iqoA13 THR 80 HB 0.01 0.09 0.06 -0.04 4.32 4.44 1iqoA13 THR 80 HG23 0.00 0.01 -0.03 -0.04 1.22 1.17 1iqoA13 LEU 81 H 0.01 0.36 0.42 -0.55 8.37 8.61 1iqoA13 LEU 81 HA -0.00 0.11 0.62 -0.75 4.35 4.32 1iqoA13 LEU 81 HB2 -0.00 0.03 0.04 -0.04 1.64 1.66 1iqoA13 LEU 81 HB3 -0.01 0.01 0.19 -0.04 1.64 1.79 1iqoA13 LEU 81 HG -0.02 0.08 -0.59 -0.04 1.64 1.07 1iqoA13 LEU 81 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 1iqoA13 LEU 81 HD23 -0.02 0.02 0.06 -0.04 0.89 0.90 1iqoA13 LYS 82 H 0.02 0.44 0.14 -0.55 8.42 8.47 1iqoA13 LYS 82 HA 0.01 0.20 0.64 -0.75 4.32 4.41 1iqoA13 LYS 82 HB2 0.01 0.18 0.27 -0.04 1.87 2.30 1iqoA13 LYS 82 HB3 0.01 -0.04 0.12 -0.04 1.79 1.85 1iqoA13 LYS 82 HG2 0.01 0.03 0.07 -0.04 1.46 1.53 1iqoA13 LYS 82 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1iqoA13 LYS 82 HD2 0.01 -0.06 -0.23 -0.04 1.69 1.37 1iqoA13 LYS 82 HD3 0.01 0.04 -0.00 -0.04 1.68 1.68 1iqoA13 LYS 82 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 1iqoA13 LYS 82 HE3 0.00 0.01 -0.06 -0.04 2.99 2.89 1iqoA13 ILE 83 H 0.02 0.11 0.06 -0.55 8.25 7.89 1iqoA13 ILE 83 HA 0.02 0.14 0.37 -0.75 4.18 3.95 1iqoA13 ILE 83 HB 0.02 0.07 0.02 -0.04 1.89 1.96 1iqoA13 ILE 83 HG12 0.04 -0.14 0.01 -0.04 1.49 1.36 1iqoA13 ILE 83 HG13 0.04 0.04 -0.15 -0.04 1.21 1.10 1iqoA13 ILE 83 HG23 -0.00 0.02 0.04 -0.04 0.93 0.95 1iqoA13 ILE 83 HD13 0.07 0.03 -0.04 -0.04 0.88 0.90 1iqoA13 LEU 84 H 0.03 0.02 -0.60 -0.55 8.37 7.27 1iqoA13 LEU 84 HA 0.05 0.01 0.51 -0.75 4.35 4.16 1iqoA13 LEU 84 HB2 0.00 0.05 -0.00 -0.04 1.64 1.64 1iqoA13 LEU 84 HB3 -0.00 0.08 0.01 -0.04 1.64 1.69 1iqoA13 LEU 84 HG 0.02 -0.02 -0.03 -0.04 1.64 1.57 1iqoA13 LEU 84 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1iqoA13 LEU 84 HD23 -0.02 0.03 0.03 -0.04 0.89 0.88 1iqoA13 GLU 85 H 0.02 0.17 -0.35 -0.55 8.60 7.90 1iqoA13 GLU 85 HA 0.01 0.14 0.53 -0.75 4.29 4.21 1iqoA13 GLU 85 HB2 0.01 0.18 0.31 -0.04 2.09 2.55 1iqoA13 GLU 85 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1iqoA13 GLU 85 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 1iqoA13 GLU 85 HG3 -0.00 0.01 0.08 -0.04 2.34 2.39 1iqoA13 GLY 86 H 0.04 0.18 -0.27 -0.55 8.43 7.83 1iqoA13 GLY 86 HA2 0.03 0.18 0.77 -0.51 4.01 4.49 1iqoA13 GLY 86 HA3 0.03 -0.07 0.25 -0.51 4.01 3.72 1iqoA13 HIS 87 H 0.11 0.22 -0.13 -0.55 8.41 8.07 1iqoA13 HIS 87 HA 0.00 0.14 0.89 -0.75 4.63 4.90 1iqoA13 HIS 87 HB2 0.00 -0.04 0.10 -0.04 3.26 3.29 1iqoA13 HIS 87 HB3 0.00 -0.08 0.09 -0.04 3.20 3.18 1iqoA13 HIS 87 HD2 0.00 0.07 0.08 -0.04 6.97 7.08 1iqoA13 HIS 87 HE1 -0.04 -0.06 -0.04 -0.04 7.75 7.57 1iqoA13 LEU 88 H 0.06 0.04 0.12 -0.55 8.37 8.05 1iqoA13 LEU 88 HA -0.08 0.05 0.29 -0.75 4.35 3.86 1iqoA13 LEU 88 HB2 0.00 -0.16 0.23 -0.04 1.64 1.67 1iqoA13 LEU 88 HB3 -0.02 0.09 0.14 -0.04 1.64 1.81 1iqoA13 LEU 88 HG -0.04 -0.01 0.03 -0.04 1.64 1.58 1iqoA13 LEU 88 HD13 -0.02 -0.03 0.04 -0.04 0.93 0.88 1iqoA13 LEU 88 HD23 -0.08 0.00 0.03 -0.04 0.89 0.80