============================================================================= 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 -8.620 17.899 -9.483 -99.200 -91.000 PHE 10 1.000 7.785 1.867 -6.767 -99.200 -91.000 PHE 19 1.000 21.100 3.747 -6.563 -99.200 -91.000 PHE 22 1.000 6.889 2.588 -0.236 -99.200 -91.000 TYR 25 0.840 9.551 -4.081 2.799 -99.200 -91.000 HIS 52 0.900 -5.031 -0.634 1.385 -99.200 -91.000 PHE 55 1.000 3.928 -10.264 -4.591 -99.200 -91.000 TYR 59 0.840 -1.783 -5.227 -16.955 -99.200 -91.000 HIS 78 0.900 -8.685 -3.213 -0.646 -99.200 -91.000 HIS 87 0.900 -8.413 -13.274 -6.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA14 LEU 1 HA 0.07 -0.15 0.21 -0.75 4.35 3.73 1iqoA14 LEU 1 HB2 0.06 -0.01 -0.05 -0.04 1.64 1.60 1iqoA14 LEU 1 HB3 0.04 -0.04 0.05 -0.04 1.64 1.65 1iqoA14 LEU 1 HG 0.03 -0.01 0.06 -0.04 1.64 1.68 1iqoA14 LEU 1 HD13 0.05 0.01 0.08 -0.04 0.93 1.02 1iqoA14 LEU 1 HD23 0.01 -0.01 0.01 -0.04 0.89 0.87 1iqoA14 PHE 2 H 0.16 0.01 0.03 -0.55 8.34 7.99 1iqoA14 PHE 2 HA 0.00 -0.10 0.42 -0.75 4.62 4.18 1iqoA14 PHE 2 HB2 0.00 -0.08 -0.34 -0.04 3.15 2.69 1iqoA14 PHE 2 HB3 -0.00 0.12 0.12 -0.04 3.06 3.25 1iqoA14 PHE 2 HD2 0.00 -0.00 0.00 -0.04 7.28 7.24 1iqoA14 PHE 2 HE2 0.00 -0.02 0.01 -0.04 7.38 7.33 1iqoA14 PHE 2 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 1iqoA14 ILE 3 H -0.36 0.02 0.12 -0.55 8.25 7.48 1iqoA14 ILE 3 HA -0.05 0.12 0.51 -0.75 4.18 4.00 1iqoA14 ILE 3 HB -0.11 -0.02 0.08 -0.04 1.89 1.80 1iqoA14 ILE 3 HG12 -0.07 -0.01 -0.02 -0.04 1.49 1.35 1iqoA14 ILE 3 HG13 -0.08 0.19 -0.10 -0.04 1.21 1.19 1iqoA14 ILE 3 HG23 -0.26 -0.02 -0.04 -0.04 0.93 0.57 1iqoA14 ILE 3 HD13 -0.04 -0.03 0.07 -0.04 0.88 0.85 1iqoA14 ALA 4 H -0.03 0.14 0.17 -0.55 8.40 8.13 1iqoA14 ALA 4 HA -0.00 0.18 0.84 -0.75 4.34 4.61 1iqoA14 ALA 4 HB3 0.01 0.00 0.01 -0.04 1.41 1.38 1iqoA14 THR 5 H -0.01 0.24 0.12 -0.55 8.28 8.09 1iqoA14 THR 5 HA -0.03 0.15 0.56 -0.75 4.39 4.32 1iqoA14 THR 5 HB -0.03 -0.03 -0.10 -0.04 4.32 4.13 1iqoA14 THR 5 HG23 -0.04 0.01 -0.01 -0.04 1.22 1.14 1iqoA14 LEU 6 H -0.02 0.45 0.24 -0.55 8.37 8.49 1iqoA14 LEU 6 HA 0.00 0.20 1.01 -0.75 4.35 4.81 1iqoA14 LEU 6 HB2 -0.01 0.01 -0.05 -0.04 1.64 1.55 1iqoA14 LEU 6 HB3 -0.02 -0.10 0.17 -0.04 1.64 1.64 1iqoA14 LEU 6 HG -0.00 0.03 -0.23 -0.04 1.64 1.40 1iqoA14 LEU 6 HD13 0.02 0.02 -0.02 -0.04 0.93 0.90 1iqoA14 LEU 6 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.71 1iqoA14 LYS 7 H 0.00 0.25 0.12 -0.55 8.42 8.24 1iqoA14 LYS 7 HA -0.01 0.22 1.07 -0.75 4.32 4.84 1iqoA14 LYS 7 HB2 -0.01 0.01 -0.13 -0.04 1.87 1.70 1iqoA14 LYS 7 HB3 0.00 0.00 0.12 -0.04 1.79 1.87 1iqoA14 LYS 7 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.44 1iqoA14 LYS 7 HG3 -0.01 -0.02 -0.05 -0.04 1.46 1.34 1iqoA14 LYS 7 HD2 0.00 -0.00 -0.18 -0.04 1.69 1.47 1iqoA14 LYS 7 HD3 -0.01 -0.03 -0.16 -0.04 1.68 1.43 1iqoA14 LYS 7 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 1iqoA14 LYS 7 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1iqoA14 GLY 8 H -0.02 0.53 0.30 -0.55 8.43 8.70 1iqoA14 GLY 8 HA2 0.04 0.17 0.84 -0.51 4.01 4.54 1iqoA14 GLY 8 HA3 0.05 0.02 0.29 -0.51 4.01 3.86 1iqoA14 ILE 9 H 0.09 0.22 0.16 -0.55 8.25 8.18 1iqoA14 ILE 9 HA 0.03 0.10 1.04 -0.75 4.18 4.60 1iqoA14 ILE 9 HB -0.03 0.00 -0.06 -0.04 1.89 1.76 1iqoA14 ILE 9 HG12 -0.02 0.01 -0.35 -0.04 1.49 1.09 1iqoA14 ILE 9 HG13 -0.07 -0.03 -0.08 -0.04 1.21 0.99 1iqoA14 ILE 9 HG23 0.00 0.01 0.06 -0.04 0.93 0.95 1iqoA14 ILE 9 HD13 -0.11 0.00 -0.10 -0.04 0.88 0.63 1iqoA14 PHE 10 H 0.14 0.30 0.16 -0.55 8.34 8.39 1iqoA14 PHE 10 HA -0.06 0.17 0.94 -0.75 4.62 4.92 1iqoA14 PHE 10 HB2 -0.09 0.10 0.15 -0.04 3.15 3.27 1iqoA14 PHE 10 HB3 -0.12 -0.02 -0.10 -0.04 3.06 2.78 1iqoA14 PHE 10 HD2 -0.11 -0.05 -0.39 -0.04 7.28 6.70 1iqoA14 PHE 10 HE2 -0.07 -0.13 -0.05 -0.04 7.38 7.09 1iqoA14 PHE 10 HZ 0.05 -0.06 -0.01 -0.04 7.32 7.26 1iqoA14 THR 11 H -0.09 0.28 -0.09 -0.55 8.28 7.84 1iqoA14 THR 11 HA -0.06 0.18 0.41 -0.75 4.39 4.16 1iqoA14 THR 11 HB -0.07 -0.38 -0.09 -0.04 4.32 3.74 1iqoA14 THR 11 HG23 -0.05 0.06 0.02 -0.04 1.22 1.21 1iqoA14 LEU 12 H -0.10 0.15 -0.24 -0.55 8.37 7.63 1iqoA14 LEU 12 HA -0.09 0.10 0.19 -0.75 4.35 3.81 1iqoA14 LEU 12 HB2 -0.14 -0.16 0.05 -0.04 1.64 1.35 1iqoA14 LEU 12 HB3 -0.07 -0.04 -0.00 -0.04 1.64 1.49 1iqoA14 LEU 12 HG -0.03 0.06 -0.05 -0.04 1.64 1.57 1iqoA14 LEU 12 HD13 -0.28 0.01 -0.07 -0.04 0.93 0.55 1iqoA14 LEU 12 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1iqoA14 LYS 13 H -0.06 -0.11 -0.45 -0.55 8.42 7.24 1iqoA14 LYS 13 HA -0.06 0.25 0.85 -0.75 4.32 4.61 1iqoA14 LYS 13 HB2 -0.05 0.01 -0.04 -0.04 1.87 1.75 1iqoA14 LYS 13 HB3 -0.04 0.08 0.01 -0.04 1.79 1.79 1iqoA14 LYS 13 HG2 -0.04 -0.13 -0.01 -0.04 1.46 1.23 1iqoA14 LYS 13 HG3 -0.03 -0.14 0.04 -0.04 1.46 1.29 1iqoA14 LYS 13 HD2 -0.03 0.30 -0.02 -0.04 1.69 1.89 1iqoA14 LYS 13 HD3 -0.04 -0.20 -0.59 -0.04 1.68 0.82 1iqoA14 LYS 13 HE2 -0.01 0.09 0.14 -0.04 2.99 3.17 1iqoA14 LYS 13 HE3 0.00 0.15 -0.01 -0.04 2.99 3.09 1iqoA14 ASP 14 H -0.07 -0.08 -0.09 -0.55 8.40 7.61 1iqoA14 ASP 14 HA -0.10 0.23 0.64 -0.75 4.63 4.64 1iqoA14 ASP 14 HB2 -0.06 -0.06 0.11 -0.04 2.71 2.65 1iqoA14 ASP 14 HB3 -0.07 0.03 0.19 -0.04 2.70 2.80 1iqoA14 LEU 15 H -0.15 0.32 -0.80 -0.55 8.37 7.20 1iqoA14 LEU 15 HA -0.32 -0.16 0.64 -0.75 4.35 3.76 1iqoA14 LEU 15 HB2 -0.32 -0.12 -0.14 -0.04 1.64 1.01 1iqoA14 LEU 15 HB3 -0.06 -0.06 -0.87 -0.04 1.64 0.61 1iqoA14 LEU 15 HG -0.12 0.17 -0.33 -0.04 1.64 1.32 1iqoA14 LEU 15 HD13 -0.15 -0.06 -0.37 -0.04 0.93 0.31 1iqoA14 LEU 15 HD23 -0.03 -0.00 -0.32 -0.04 0.89 0.49 1iqoA14 PRO 16 HA -0.31 -0.00 0.41 -0.51 4.44 4.03 1iqoA14 PRO 16 HB2 -0.12 0.04 -0.26 -0.04 2.28 1.90 1iqoA14 PRO 16 HB3 -0.14 -0.08 -0.06 -0.04 2.02 1.71 1iqoA14 PRO 16 HG2 -0.13 0.06 -0.07 -0.04 2.03 1.85 1iqoA14 PRO 16 HG3 -0.15 0.10 0.06 -0.04 2.03 2.00 1iqoA14 PRO 16 HD2 -0.16 -0.01 -0.26 -0.04 3.68 3.21 1iqoA14 PRO 16 HD3 -0.17 0.12 -0.03 -0.04 3.65 3.54 1iqoA14 GLU 17 H -0.40 0.53 -0.53 -0.55 8.60 7.66 1iqoA14 GLU 17 HA -0.10 0.08 0.19 -0.75 4.29 3.71 1iqoA14 GLU 17 HB2 -0.06 0.02 0.05 -0.04 2.09 2.05 1iqoA14 GLU 17 HB3 -0.17 0.07 0.10 -0.04 1.99 1.95 1iqoA14 GLU 17 HG2 -0.02 0.06 -0.25 -0.04 2.34 2.08 1iqoA14 GLU 17 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.28 1iqoA14 GLU 18 H -0.05 -0.14 -0.71 -0.55 8.60 7.16 1iqoA14 GLU 18 HA 0.04 0.16 0.70 -0.75 4.29 4.43 1iqoA14 GLU 18 HB2 0.05 -0.02 -0.01 -0.04 2.09 2.07 1iqoA14 GLU 18 HB3 0.08 -0.17 0.03 -0.04 1.99 1.88 1iqoA14 GLU 18 HG2 0.04 0.07 -0.01 -0.04 2.34 2.40 1iqoA14 GLU 18 HG3 0.05 -0.01 -0.03 -0.04 2.34 2.31 1iqoA14 PHE 19 H 0.08 -0.16 -0.08 -0.55 8.34 7.63 1iqoA14 PHE 19 HA -0.03 0.15 0.46 -0.75 4.62 4.45 1iqoA14 PHE 19 HB2 -0.01 0.14 -0.30 -0.04 3.15 2.95 1iqoA14 PHE 19 HB3 0.00 -0.11 0.01 -0.04 3.06 2.92 1iqoA14 PHE 19 HD2 -0.00 0.05 0.04 -0.04 7.28 7.33 1iqoA14 PHE 19 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.32 1iqoA14 PHE 19 HZ -0.00 -0.02 -0.00 -0.04 7.32 7.25 1iqoA14 ARG 20 H 0.15 0.10 0.01 -0.55 8.46 8.17 1iqoA14 ARG 20 HA -0.07 0.12 0.64 -0.75 4.34 4.27 1iqoA14 ARG 20 HB2 -0.00 0.03 0.07 -0.04 1.90 1.96 1iqoA14 ARG 20 HB3 -0.18 0.14 0.01 -0.04 1.80 1.73 1iqoA14 ARG 20 HG2 0.05 0.04 -0.17 -0.04 1.67 1.55 1iqoA14 ARG 20 HG3 0.17 -0.07 0.09 -0.04 1.67 1.82 1iqoA14 ARG 20 HD2 0.13 -0.02 0.01 -0.04 3.22 3.31 1iqoA14 ARG 20 HD3 0.06 0.03 0.02 -0.04 3.22 3.29 1iqoA14 PRO 21 HA 0.19 0.18 0.45 -0.51 4.44 4.76 1iqoA14 PRO 21 HB2 0.31 -0.18 0.19 -0.04 2.28 2.56 1iqoA14 PRO 21 HB3 0.28 0.10 0.09 -0.04 2.02 2.46 1iqoA14 PRO 21 HG2 0.07 -0.18 -0.10 -0.04 2.03 1.78 1iqoA14 PRO 21 HG3 -0.13 0.20 -0.14 -0.04 2.03 1.92 1iqoA14 PRO 21 HD2 -0.05 0.19 0.08 -0.04 3.68 3.86 1iqoA14 PRO 21 HD3 -0.07 0.04 0.02 -0.04 3.65 3.59 1iqoA14 PHE 22 H 0.38 0.18 0.13 -0.55 8.34 8.48 1iqoA14 PHE 22 HA 0.13 0.24 0.64 -0.75 4.62 4.87 1iqoA14 PHE 22 HB2 0.10 0.07 0.11 -0.04 3.15 3.39 1iqoA14 PHE 22 HB3 0.08 0.03 0.07 -0.04 3.06 3.20 1iqoA14 PHE 22 HD2 0.10 -0.01 -0.03 -0.04 7.28 7.29 1iqoA14 PHE 22 HE2 -0.06 0.02 -0.08 -0.04 7.38 7.23 1iqoA14 PHE 22 HZ -0.12 0.04 -0.09 -0.04 7.32 7.10 1iqoA14 VAL 23 H -0.27 0.03 -0.20 -0.55 8.24 7.25 1iqoA14 VAL 23 HA -0.35 0.25 0.78 -0.75 4.13 4.05 1iqoA14 VAL 23 HB -0.17 0.07 -0.09 -0.04 2.12 1.89 1iqoA14 VAL 23 HG13 -0.44 0.03 -0.03 -0.04 0.97 0.49 1iqoA14 VAL 23 HG23 -0.51 -0.01 -0.07 -0.04 0.95 0.33 1iqoA14 ASP 24 H -0.02 0.15 -0.39 -0.55 8.40 7.59 1iqoA14 ASP 24 HA -0.07 0.13 0.29 -0.75 4.63 4.22 1iqoA14 ASP 24 HB2 -0.03 -0.05 0.03 -0.04 2.71 2.62 1iqoA14 ASP 24 HB3 0.02 0.10 -0.09 -0.04 2.70 2.70 1iqoA14 TYR 25 H 0.09 0.10 -0.77 -0.55 8.29 7.17 1iqoA14 TYR 25 HA 0.00 0.12 0.31 -0.75 4.56 4.24 1iqoA14 TYR 25 HB2 0.02 0.04 -0.01 -0.04 3.06 3.07 1iqoA14 TYR 25 HB3 0.03 0.03 -0.03 -0.04 2.98 2.96 1iqoA14 TYR 25 HD2 0.03 0.12 -0.14 -0.04 7.15 7.12 1iqoA14 TYR 25 HE2 0.06 0.02 -0.01 -0.04 6.85 6.87 1iqoA14 LYS 26 H -0.72 0.43 -0.23 -0.55 8.42 7.35 1iqoA14 LYS 26 HA -0.30 0.06 0.45 -0.75 4.32 3.77 1iqoA14 LYS 26 HB2 -0.69 -0.04 0.10 -0.04 1.87 1.20 1iqoA14 LYS 26 HB3 -0.30 0.15 0.10 -0.04 1.79 1.70 1iqoA14 LYS 26 HG2 0.03 0.00 -0.08 -0.04 1.46 1.37 1iqoA14 LYS 26 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.43 1iqoA14 LYS 26 HD2 -0.10 -0.02 0.00 -0.04 1.69 1.53 1iqoA14 LYS 26 HD3 0.15 0.00 -0.02 -0.04 1.68 1.77 1iqoA14 LYS 26 HE2 -0.05 -0.02 0.05 -0.04 2.99 2.93 1iqoA14 LYS 26 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 1iqoA14 ALA 27 H -0.13 0.24 -0.33 -0.55 8.40 7.63 1iqoA14 ALA 27 HA -0.02 0.08 0.44 -0.75 4.34 4.09 1iqoA14 ALA 27 HB3 -0.06 0.01 0.09 -0.04 1.41 1.42 1iqoA14 GLY 28 H -0.02 0.26 -0.61 -0.55 8.43 7.52 1iqoA14 GLY 28 HA2 0.01 -0.10 0.83 -0.51 4.01 4.24 1iqoA14 GLY 28 HA3 0.01 0.07 0.32 -0.51 4.01 3.91 1iqoA14 LEU 29 H 0.03 0.25 -0.13 -0.55 8.37 7.98 1iqoA14 LEU 29 HA 0.12 0.07 0.50 -0.75 4.35 4.29 1iqoA14 LEU 29 HB2 0.20 -0.06 0.11 -0.04 1.64 1.85 1iqoA14 LEU 29 HB3 0.12 0.10 0.18 -0.04 1.64 2.00 1iqoA14 LEU 29 HG 0.04 -0.04 -0.20 -0.04 1.64 1.39 1iqoA14 LEU 29 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.81 1iqoA14 LEU 29 HD23 0.03 0.04 0.04 -0.04 0.89 0.96 1iqoA14 GLU 30 H 0.03 -0.11 -0.56 -0.55 8.60 7.41 1iqoA14 GLU 30 HA 0.02 0.12 0.34 -0.75 4.29 4.02 1iqoA14 GLU 30 HB2 0.02 0.11 -0.37 -0.04 2.09 1.80 1iqoA14 GLU 30 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.95 1iqoA14 GLU 30 HG2 0.01 -0.01 0.06 -0.04 2.34 2.36 1iqoA14 GLU 30 HG3 0.01 0.04 0.11 -0.04 2.34 2.46 1iqoA14 LYS 31 H 0.02 0.23 -0.05 -0.55 8.42 8.06 1iqoA14 LYS 31 HA 0.01 0.01 0.37 -0.75 4.32 3.95 1iqoA14 LYS 31 HB2 0.01 -0.03 -0.15 -0.04 1.87 1.67 1iqoA14 LYS 31 HB3 0.01 0.23 0.17 -0.04 1.79 2.16 1iqoA14 LYS 31 HG2 0.00 0.00 0.14 -0.04 1.46 1.56 1iqoA14 LYS 31 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 1iqoA14 LYS 31 HD2 0.00 0.03 0.01 -0.04 1.69 1.70 1iqoA14 LYS 31 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1iqoA14 LYS 31 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1iqoA14 LYS 31 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1iqoA14 LYS 32 H 0.01 -0.05 -0.10 -0.55 8.42 7.73 1iqoA14 LYS 32 HA 0.02 0.09 0.35 -0.75 4.32 4.02 1iqoA14 LYS 32 HB2 0.01 -0.08 -0.15 -0.04 1.87 1.61 1iqoA14 LYS 32 HB3 0.02 0.09 0.05 -0.04 1.79 1.92 1iqoA14 LYS 32 HG2 0.03 0.00 -0.03 -0.04 1.46 1.42 1iqoA14 LYS 32 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.41 1iqoA14 LYS 32 HD2 0.08 0.01 0.02 -0.04 1.69 1.76 1iqoA14 LYS 32 HD3 0.09 -0.05 0.03 -0.04 1.68 1.71 1iqoA14 LYS 32 HE2 0.20 -0.04 -0.00 -0.04 2.99 3.11 1iqoA14 LYS 32 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.97 1iqoA14 LYS 33 H 0.00 -0.13 -0.41 -0.55 8.42 7.33 1iqoA14 LYS 33 HA -0.01 -0.02 0.26 -0.75 4.32 3.80 1iqoA14 LYS 33 HB2 -0.00 -0.10 0.11 -0.04 1.87 1.84 1iqoA14 LYS 33 HB3 0.00 0.04 -0.11 -0.04 1.79 1.68 1iqoA14 LYS 33 HG2 0.01 0.08 -0.53 -0.04 1.46 0.98 1iqoA14 LYS 33 HG3 0.00 -0.02 -0.27 -0.04 1.46 1.13 1iqoA14 LYS 33 HD2 0.00 -0.05 -0.12 -0.04 1.69 1.48 1iqoA14 LYS 33 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.56 1iqoA14 LYS 33 HE2 0.00 0.08 -0.08 -0.04 2.99 2.95 1iqoA14 LYS 33 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1iqoA14 LEU 34 H -0.01 0.15 0.12 -0.55 8.37 8.09 1iqoA14 LEU 34 HA -0.02 0.12 0.93 -0.75 4.35 4.63 1iqoA14 LEU 34 HB2 -0.02 0.04 0.09 -0.04 1.64 1.71 1iqoA14 LEU 34 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.49 1iqoA14 LEU 34 HG -0.03 0.04 -0.05 -0.04 1.64 1.55 1iqoA14 LEU 34 HD13 -0.03 0.09 -0.35 -0.04 0.93 0.60 1iqoA14 LEU 34 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1iqoA14 SER 35 H -0.01 0.08 0.04 -0.55 8.46 8.03 1iqoA14 SER 35 HA -0.00 0.26 0.85 -0.75 4.49 4.84 1iqoA14 SER 35 HB2 0.00 0.15 0.02 -0.04 3.95 4.09 1iqoA14 SER 35 HB3 -0.00 -0.14 0.20 -0.04 3.93 3.95 1iqoA14 ASP 36 H -0.01 -0.07 0.19 -0.55 8.40 7.97 1iqoA14 ASP 36 HA -0.02 0.10 0.40 -0.75 4.63 4.36 1iqoA14 ASP 36 HB2 -0.01 0.18 -0.39 -0.04 2.71 2.46 1iqoA14 ASP 36 HB3 -0.00 -0.00 -0.09 -0.04 2.70 2.57 1iqoA14 ASP 37 H -0.01 0.04 0.17 -0.55 8.40 8.06 1iqoA14 ASP 37 HA -0.01 0.21 0.63 -0.75 4.63 4.70 1iqoA14 ASP 37 HB2 0.00 -0.04 0.17 -0.04 2.71 2.80 1iqoA14 ASP 37 HB3 -0.00 0.19 0.27 -0.04 2.70 3.11 1iqoA14 ASP 38 H -0.03 -0.00 -0.76 -0.55 8.40 7.05 1iqoA14 ASP 38 HA -0.09 0.13 0.35 -0.75 4.63 4.27 1iqoA14 ASP 38 HB2 -0.08 -0.14 -0.04 -0.04 2.71 2.41 1iqoA14 ASP 38 HB3 -0.05 0.09 0.04 -0.04 2.70 2.73 1iqoA14 GLU 39 H -0.18 0.38 0.30 -0.55 8.60 8.55 1iqoA14 GLU 39 HA -0.11 0.10 0.90 -0.75 4.29 4.43 1iqoA14 GLU 39 HB2 -0.10 0.10 -0.20 -0.04 2.09 1.85 1iqoA14 GLU 39 HB3 -0.09 -0.08 -0.13 -0.04 1.99 1.65 1iqoA14 GLU 39 HG2 -0.05 0.03 -0.79 -0.04 2.34 1.49 1iqoA14 GLU 39 HG3 -0.01 -0.09 -0.25 -0.04 2.34 1.96 1iqoA14 ILE 40 H -0.12 0.32 0.05 -0.55 8.25 7.94 1iqoA14 ILE 40 HA -0.21 -0.01 1.05 -0.75 4.18 4.25 1iqoA14 ILE 40 HB -0.44 0.02 -0.01 -0.04 1.89 1.42 1iqoA14 ILE 40 HG12 -0.07 -0.01 -0.24 -0.04 1.49 1.14 1iqoA14 ILE 40 HG13 -0.06 0.12 -0.00 -0.04 1.21 1.22 1iqoA14 ILE 40 HG23 -0.08 -0.08 0.02 -0.04 0.93 0.75 1iqoA14 ILE 40 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.73 1iqoA14 ALA 41 H -0.07 0.18 0.21 -0.55 8.40 8.17 1iqoA14 ALA 41 HA -0.03 -0.04 0.91 -0.75 4.34 4.42 1iqoA14 ALA 41 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1iqoA14 ILE 42 H -0.08 0.47 0.35 -0.55 8.25 8.45 1iqoA14 ILE 42 HA -0.03 0.09 1.00 -0.75 4.18 4.49 1iqoA14 ILE 42 HB -0.26 -0.05 0.01 -0.04 1.89 1.55 1iqoA14 ILE 42 HG12 -0.13 0.02 -0.11 -0.04 1.49 1.24 1iqoA14 ILE 42 HG13 -0.20 -0.07 -0.68 -0.04 1.21 0.22 1iqoA14 ILE 42 HG23 0.05 0.02 -0.06 -0.04 0.93 0.90 1iqoA14 ILE 42 HD13 -0.73 -0.01 -0.10 -0.04 0.88 -0.00 1iqoA14 ILE 43 H -0.02 0.51 0.36 -0.55 8.25 8.55 1iqoA14 ILE 43 HA -0.04 0.26 0.96 -0.75 4.18 4.61 1iqoA14 ILE 43 HB -0.04 0.02 0.03 -0.04 1.89 1.87 1iqoA14 ILE 43 HG12 -0.02 0.14 0.08 -0.04 1.49 1.65 1iqoA14 ILE 43 HG13 0.01 0.01 -0.12 -0.04 1.21 1.07 1iqoA14 ILE 43 HG23 -0.02 0.04 0.06 -0.04 0.93 0.98 1iqoA14 ILE 43 HD13 0.01 0.00 -0.31 -0.04 0.88 0.55 1iqoA14 SER 44 H -0.04 0.45 0.35 -0.55 8.46 8.68 1iqoA14 SER 44 HA -0.10 0.26 0.51 -0.75 4.49 4.40 1iqoA14 SER 44 HB2 -0.06 -0.23 0.08 -0.04 3.95 3.70 1iqoA14 SER 44 HB3 -0.05 0.12 -0.11 -0.04 3.93 3.85 1iqoA14 ILE 45 H -0.09 -0.00 0.01 -0.55 8.25 7.62 1iqoA14 ILE 45 HA -0.04 0.33 0.93 -0.75 4.18 4.64 1iqoA14 ILE 45 HB -0.06 -0.11 0.08 -0.04 1.89 1.76 1iqoA14 ILE 45 HG12 -0.04 0.17 -0.02 -0.04 1.49 1.56 1iqoA14 ILE 45 HG13 -0.10 -0.23 -0.43 -0.04 1.21 0.41 1iqoA14 ILE 45 HG23 -0.03 0.05 0.13 -0.04 0.93 1.04 1iqoA14 ILE 45 HD13 -0.11 0.02 0.06 -0.04 0.88 0.81 1iqoA14 LYS 46 H -0.05 0.00 -0.07 -0.55 8.42 7.76 1iqoA14 LYS 46 HA -0.03 -0.04 0.33 -0.75 4.32 3.83 1iqoA14 LYS 46 HB2 -0.02 -0.02 -0.20 -0.04 1.87 1.60 1iqoA14 LYS 46 HB3 -0.02 0.27 0.09 -0.04 1.79 2.09 1iqoA14 LYS 46 HG2 -0.01 0.08 0.06 -0.04 1.46 1.55 1iqoA14 LYS 46 HG3 -0.01 -0.02 0.22 -0.04 1.46 1.61 1iqoA14 LYS 46 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 1iqoA14 LYS 46 HD3 -0.02 -0.10 0.05 -0.04 1.68 1.57 1iqoA14 LYS 46 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 1iqoA14 LYS 46 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 1iqoA14 GLY 47 H -0.04 -0.15 -0.35 -0.55 8.43 7.35 1iqoA14 GLY 47 HA2 -0.02 0.32 0.66 -0.51 4.01 4.46 1iqoA14 GLY 47 HA3 -0.02 0.08 0.30 -0.51 4.01 3.86 1iqoA14 THR 48 H -0.02 0.22 -0.64 -0.55 8.28 7.28 1iqoA14 THR 48 HA -0.02 0.03 0.26 -0.75 4.39 3.90 1iqoA14 THR 48 HB -0.01 -0.00 0.16 -0.04 4.32 4.43 1iqoA14 THR 48 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.01 1iqoA14 GLN 49 H -0.03 -0.29 -0.55 -0.55 8.47 7.05 1iqoA14 GLN 49 HA -0.02 0.18 0.49 -0.75 4.36 4.25 1iqoA14 GLN 49 HB2 -0.00 0.16 -0.28 -0.04 2.15 1.99 1iqoA14 GLN 49 HB3 0.01 0.05 0.08 -0.04 2.02 2.11 1iqoA14 GLN 49 HG2 0.01 -0.03 0.12 -0.04 2.40 2.46 1iqoA14 GLN 49 HG3 -0.00 0.12 0.14 -0.04 2.39 2.60 1iqoA14 GLN 49 HE21 0.00 -0.00 0.04 -0.04 6.97 6.97 1iqoA14 GLN 49 HE22 0.00 -0.03 0.03 -0.04 7.69 7.65 1iqoA14 SER 50 H -0.05 -0.05 0.02 -0.55 8.46 7.83 1iqoA14 SER 50 HA -0.07 -0.17 0.36 -0.75 4.49 3.86 1iqoA14 SER 50 HB2 -0.09 -0.01 -0.11 -0.04 3.95 3.69 1iqoA14 SER 50 HB3 -0.08 0.21 -0.08 -0.04 3.93 3.94 1iqoA14 ASN 51 H -0.09 -0.18 -0.54 -0.55 8.53 7.18 1iqoA14 ASN 51 HA -0.31 0.02 0.31 -0.75 4.76 4.03 1iqoA14 ASN 51 HB2 -0.21 -0.32 -0.04 -0.04 2.88 2.27 1iqoA14 ASN 51 HB3 -0.22 0.60 0.21 -0.04 2.79 3.35 1iqoA14 ASN 51 HD21 -0.16 0.04 -0.16 -0.04 7.03 6.71 1iqoA14 ASN 51 HD22 -0.14 0.04 -0.08 -0.04 7.74 7.52 1iqoA14 HIS 52 H -0.29 0.40 0.46 -0.55 8.41 8.44 1iqoA14 HIS 52 HA 0.02 0.08 0.47 -0.75 4.63 4.44 1iqoA14 HIS 52 HB2 -0.01 0.06 0.08 -0.04 3.26 3.36 1iqoA14 HIS 52 HB3 -0.03 0.06 0.23 -0.04 3.20 3.42 1iqoA14 HIS 52 HD2 -0.01 -0.01 -0.13 -0.04 6.97 6.78 1iqoA14 HIS 52 HE1 -0.17 -0.01 -0.05 -0.04 7.75 7.47 1iqoA14 VAL 53 H 0.16 0.14 0.21 -0.55 8.24 8.21 1iqoA14 VAL 53 HA 0.06 0.09 1.01 -0.75 4.13 4.54 1iqoA14 VAL 53 HB 0.10 -0.02 0.05 -0.04 2.12 2.21 1iqoA14 VAL 53 HG13 0.10 -0.01 0.01 -0.04 0.97 1.03 1iqoA14 VAL 53 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 1iqoA14 LEU 54 H 0.04 0.67 0.36 -0.55 8.37 8.90 1iqoA14 LEU 54 HA 0.12 0.15 0.99 -0.75 4.35 4.85 1iqoA14 LEU 54 HB2 0.08 0.00 -0.12 -0.04 1.64 1.57 1iqoA14 LEU 54 HB3 0.04 -0.10 0.03 -0.04 1.64 1.57 1iqoA14 LEU 54 HG 0.07 -0.05 -0.08 -0.04 1.64 1.54 1iqoA14 LEU 54 HD13 0.08 -0.03 -0.24 -0.04 0.93 0.70 1iqoA14 LEU 54 HD23 0.13 0.00 -0.01 -0.04 0.89 0.97 1iqoA14 PHE 55 H 0.20 0.19 0.13 -0.55 8.34 8.31 1iqoA14 PHE 55 HA -0.00 0.08 0.89 -0.75 4.62 4.84 1iqoA14 PHE 55 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 1iqoA14 PHE 55 HB3 0.01 0.05 0.19 -0.04 3.06 3.27 1iqoA14 PHE 55 HD2 -0.01 -0.05 -0.11 -0.04 7.28 7.07 1iqoA14 PHE 55 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 1iqoA14 PHE 55 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1iqoA14 LEU 56 H -0.29 0.27 0.49 -0.55 8.37 8.29 1iqoA14 LEU 56 HA 0.03 0.09 0.82 -0.75 4.35 4.53 1iqoA14 LEU 56 HB2 -0.11 0.01 -0.09 -0.04 1.64 1.41 1iqoA14 LEU 56 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.59 1iqoA14 LEU 56 HG -0.08 -0.00 -0.04 -0.04 1.64 1.47 1iqoA14 LEU 56 HD13 -0.11 -0.03 -0.25 -0.04 0.93 0.49 1iqoA14 LEU 56 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.75 1iqoA14 SER 57 H 0.05 0.08 0.25 -0.55 8.46 8.30 1iqoA14 SER 57 HA 0.03 0.20 0.89 -0.75 4.49 4.86 1iqoA14 SER 57 HB2 0.12 0.04 0.05 -0.04 3.95 4.12 1iqoA14 SER 57 HB3 0.07 -0.02 0.12 -0.04 3.93 4.06 1iqoA14 SER 58 H 0.05 0.10 0.21 -0.55 8.46 8.27 1iqoA14 SER 58 HA 0.04 0.11 0.39 -0.75 4.49 4.27 1iqoA14 SER 58 HB2 0.03 0.07 -0.43 -0.04 3.95 3.58 1iqoA14 SER 58 HB3 0.04 -0.02 -0.14 -0.04 3.93 3.76 1iqoA14 TYR 59 H 0.12 0.24 0.14 -0.55 8.29 8.24 1iqoA14 TYR 59 HA -0.01 0.15 0.97 -0.75 4.56 4.93 1iqoA14 TYR 59 HB2 -0.01 -0.02 -0.11 -0.04 3.06 2.88 1iqoA14 TYR 59 HB3 -0.01 0.03 0.02 -0.04 2.98 2.98 1iqoA14 TYR 59 HD2 -0.00 0.04 0.01 -0.04 7.15 7.15 1iqoA14 TYR 59 HE2 -0.00 -0.05 -0.06 -0.04 6.85 6.70 1iqoA14 ASN 60 H -0.39 0.22 0.12 -0.55 8.53 7.94 1iqoA14 ASN 60 HA -0.22 0.06 0.52 -0.75 4.76 4.37 1iqoA14 ASN 60 HB2 -0.07 -0.04 -0.27 -0.04 2.88 2.46 1iqoA14 ASN 60 HB3 -0.09 -0.02 -0.08 -0.04 2.79 2.56 1iqoA14 ASN 60 HD21 -0.03 -0.04 -0.09 -0.04 7.03 6.84 1iqoA14 ASN 60 HD22 -0.02 0.01 -0.00 -0.04 7.74 7.69 1iqoA14 SER 61 H -0.18 0.14 0.12 -0.55 8.46 8.00 1iqoA14 SER 61 HA -0.11 0.09 0.34 -0.75 4.49 4.05 1iqoA14 SER 61 HB2 -0.11 0.15 0.12 -0.04 3.95 4.07 1iqoA14 SER 61 HB3 -0.07 -0.11 0.16 -0.04 3.93 3.86 1iqoA14 VAL 62 H -0.07 0.17 0.05 -0.55 8.24 7.84 1iqoA14 VAL 62 HA -0.07 0.07 0.67 -0.75 4.13 4.05 1iqoA14 VAL 62 HB -0.00 0.03 0.11 -0.04 2.12 2.22 1iqoA14 VAL 62 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 1iqoA14 VAL 62 HG23 -0.03 -0.00 0.05 -0.04 0.95 0.92 1iqoA14 ASP 63 H -0.03 -0.02 0.09 -0.55 8.40 7.90 1iqoA14 ASP 63 HA -0.00 0.14 0.48 -0.75 4.63 4.50 1iqoA14 ASP 63 HB2 -0.01 0.06 0.04 -0.04 2.71 2.76 1iqoA14 ASP 63 HB3 -0.01 0.29 0.24 -0.04 2.70 3.18 1iqoA14 GLU 64 H -0.03 0.21 0.14 -0.55 8.60 8.38 1iqoA14 GLU 64 HA -0.01 0.20 0.64 -0.75 4.29 4.37 1iqoA14 GLU 64 HB2 -0.03 0.09 0.18 -0.04 2.09 2.29 1iqoA14 GLU 64 HB3 -0.03 0.04 0.09 -0.04 1.99 2.06 1iqoA14 GLU 64 HG2 -0.04 -0.15 0.05 -0.04 2.34 2.16 1iqoA14 GLU 64 HG3 -0.03 0.08 -0.11 -0.04 2.34 2.23 1iqoA14 ILE 65 H 0.01 -0.26 -0.36 -0.55 8.25 7.09 1iqoA14 ILE 65 HA 0.06 0.33 0.96 -0.75 4.18 4.78 1iqoA14 ILE 65 HB 0.27 0.06 -0.03 -0.04 1.89 2.15 1iqoA14 ILE 65 HG12 0.04 -0.31 0.07 -0.04 1.49 1.25 1iqoA14 ILE 65 HG13 -0.12 0.21 -0.06 -0.04 1.21 1.20 1iqoA14 ILE 65 HG23 0.08 0.02 0.01 -0.04 0.93 1.00 1iqoA14 ILE 65 HD13 -0.09 -0.05 -0.14 -0.04 0.88 0.56 1iqoA14 ARG 66 H 0.06 -0.10 0.00 -0.55 8.46 7.87 1iqoA14 ARG 66 HA 0.07 0.16 0.52 -0.75 4.34 4.33 1iqoA14 ARG 66 HB2 0.07 -0.04 0.06 -0.04 1.90 1.95 1iqoA14 ARG 66 HB3 0.04 0.09 -0.04 -0.04 1.80 1.85 1iqoA14 ARG 66 HG2 0.03 0.04 -0.04 -0.04 1.67 1.66 1iqoA14 ARG 66 HG3 0.06 0.01 0.02 -0.04 1.67 1.72 1iqoA14 ARG 66 HD2 0.05 0.05 -0.03 -0.04 3.22 3.25 1iqoA14 ARG 66 HD3 0.07 -0.04 -0.03 -0.04 3.22 3.18 1iqoA14 LYS 67 H 0.02 0.18 -0.10 -0.55 8.42 7.97 1iqoA14 LYS 67 HA 0.01 0.10 0.35 -0.75 4.32 4.03 1iqoA14 LYS 67 HB2 0.01 0.18 0.20 -0.04 1.87 2.21 1iqoA14 LYS 67 HB3 0.01 0.03 -0.07 -0.04 1.79 1.72 1iqoA14 LYS 67 HG2 0.00 0.00 0.04 -0.04 1.46 1.47 1iqoA14 LYS 67 HG3 0.01 -0.04 0.09 -0.04 1.46 1.47 1iqoA14 LYS 67 HD2 -0.00 0.03 0.02 -0.04 1.69 1.71 1iqoA14 LYS 67 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1iqoA14 LYS 67 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 1iqoA14 LYS 67 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 1iqoA14 GLU 68 H 0.03 0.08 -0.46 -0.55 8.60 7.69 1iqoA14 GLU 68 HA 0.02 0.09 0.40 -0.75 4.29 4.05 1iqoA14 GLU 68 HB2 0.04 0.05 0.00 -0.04 2.09 2.15 1iqoA14 GLU 68 HB3 0.07 0.08 -0.06 -0.04 1.99 2.04 1iqoA14 GLU 68 HG2 0.07 -0.03 0.01 -0.04 2.34 2.35 1iqoA14 GLU 68 HG3 0.16 0.09 0.01 -0.04 2.34 2.55 1iqoA14 LEU 69 H 0.04 0.32 -0.27 -0.55 8.37 7.91 1iqoA14 LEU 69 HA 0.02 0.06 0.40 -0.75 4.35 4.07 1iqoA14 LEU 69 HB2 0.04 0.03 0.23 -0.04 1.64 1.90 1iqoA14 LEU 69 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.56 1iqoA14 LEU 69 HG 0.05 0.02 0.05 -0.04 1.64 1.73 1iqoA14 LEU 69 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1iqoA14 LEU 69 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.82 1iqoA14 GLU 70 H 0.02 0.81 -0.04 -0.55 8.60 8.84 1iqoA14 GLU 70 HA 0.01 0.01 0.31 -0.75 4.29 3.86 1iqoA14 GLU 70 HB2 0.01 0.12 0.10 -0.04 2.09 2.29 1iqoA14 GLU 70 HB3 0.00 0.05 -0.01 -0.04 1.99 1.98 1iqoA14 GLU 70 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.26 1iqoA14 GLU 70 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 1iqoA14 GLU 71 H -0.01 0.28 -0.75 -0.55 8.60 7.57 1iqoA14 GLU 71 HA -0.03 -0.08 0.45 -0.75 4.29 3.87 1iqoA14 GLU 71 HB2 -0.03 0.27 0.19 -0.04 2.09 2.48 1iqoA14 GLU 71 HB3 -0.09 -0.09 -0.01 -0.04 1.99 1.76 1iqoA14 GLU 71 HG2 -0.02 -0.12 0.06 -0.04 2.34 2.21 1iqoA14 GLU 71 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 1iqoA14 ALA 72 H -0.09 0.44 -0.08 -0.55 8.40 8.13 1iqoA14 ALA 72 HA -0.83 -0.10 0.39 -0.75 4.34 3.04 1iqoA14 ALA 72 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 1iqoA14 GLY 73 H 0.01 0.32 -0.47 -0.55 8.43 7.75 1iqoA14 GLY 73 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 1iqoA14 GLY 73 HA3 0.02 0.01 0.22 -0.51 4.01 3.75 1iqoA14 ALA 74 H 0.02 0.28 -0.11 -0.55 8.40 8.05 1iqoA14 ALA 74 HA 0.06 0.04 0.17 -0.75 4.34 3.85 1iqoA14 ALA 74 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 1iqoA14 LYS 75 H 0.01 0.27 0.09 -0.55 8.42 8.23 1iqoA14 LYS 75 HA 0.00 0.22 0.85 -0.75 4.32 4.64 1iqoA14 LYS 75 HB2 -0.01 0.10 0.10 -0.04 1.87 2.02 1iqoA14 LYS 75 HB3 -0.00 -0.09 0.13 -0.04 1.79 1.78 1iqoA14 LYS 75 HG2 -0.00 0.04 0.00 -0.04 1.46 1.46 1iqoA14 LYS 75 HG3 -0.00 0.02 -0.10 -0.04 1.46 1.34 1iqoA14 LYS 75 HD2 -0.00 -0.03 -0.13 -0.04 1.69 1.49 1iqoA14 LYS 75 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1iqoA14 LYS 75 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 1iqoA14 LYS 75 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.87 1iqoA14 ILE 76 H -0.00 0.03 0.15 -0.55 8.25 7.88 1iqoA14 ILE 76 HA 0.01 0.19 0.63 -0.75 4.18 4.25 1iqoA14 ILE 76 HB -0.00 -0.22 0.21 -0.04 1.89 1.84 1iqoA14 ILE 76 HG12 0.00 0.07 -0.01 -0.04 1.49 1.51 1iqoA14 ILE 76 HG13 -0.00 -0.07 0.04 -0.04 1.21 1.13 1iqoA14 ILE 76 HG23 0.01 0.03 -0.07 -0.04 0.93 0.85 1iqoA14 ILE 76 HD13 -0.00 0.00 0.00 -0.04 0.88 0.84 1iqoA14 ASN 77 H 0.02 -0.12 0.15 -0.55 8.53 8.04 1iqoA14 ASN 77 HA 0.06 0.11 0.27 -0.75 4.76 4.44 1iqoA14 ASN 77 HB2 0.04 -0.02 0.20 -0.04 2.88 3.06 1iqoA14 ASN 77 HB3 0.03 0.24 0.14 -0.04 2.79 3.15 1iqoA14 ASN 77 HD21 0.04 0.24 -0.14 -0.04 7.03 7.13 1iqoA14 ASN 77 HD22 0.02 -0.09 -0.09 -0.04 7.74 7.55 1iqoA14 HIS 78 H 0.04 -0.09 0.12 -0.55 8.41 7.94 1iqoA14 HIS 78 HA 0.02 0.01 0.31 -0.75 4.63 4.22 1iqoA14 HIS 78 HB2 0.06 0.09 -0.35 -0.04 3.26 3.02 1iqoA14 HIS 78 HB3 0.01 -0.05 0.07 -0.04 3.20 3.18 1iqoA14 HIS 78 HD2 0.17 0.25 0.04 -0.04 6.97 7.39 1iqoA14 HIS 78 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 1iqoA14 THR 79 H 0.25 0.08 0.16 -0.55 8.28 8.21 1iqoA14 THR 79 HA 0.04 0.37 0.90 -0.75 4.39 4.95 1iqoA14 THR 79 HB 0.01 0.03 0.21 -0.04 4.32 4.53 1iqoA14 THR 79 HG23 -0.00 0.07 -0.16 -0.04 1.22 1.09 1iqoA14 THR 80 H 0.14 0.07 0.07 -0.55 8.28 8.01 1iqoA14 THR 80 HA -0.12 0.11 0.41 -0.75 4.39 4.04 1iqoA14 THR 80 HB -0.05 0.05 0.07 -0.04 4.32 4.34 1iqoA14 THR 80 HG23 -0.01 0.03 -0.28 -0.04 1.22 0.93 1iqoA14 LEU 81 H -0.01 0.52 0.18 -0.55 8.37 8.51 1iqoA14 LEU 81 HA -0.02 0.16 0.64 -0.75 4.35 4.37 1iqoA14 LEU 81 HB2 -0.03 0.03 -0.01 -0.04 1.64 1.60 1iqoA14 LEU 81 HB3 -0.03 -0.01 0.17 -0.04 1.64 1.73 1iqoA14 LEU 81 HG -0.05 0.13 -0.29 -0.04 1.64 1.39 1iqoA14 LEU 81 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.85 1iqoA14 LEU 81 HD23 -0.04 0.01 0.11 -0.04 0.89 0.93 1iqoA14 LYS 82 H -0.00 0.19 -0.01 -0.55 8.42 8.04 1iqoA14 LYS 82 HA -0.02 0.18 0.56 -0.75 4.32 4.28 1iqoA14 LYS 82 HB2 -0.01 -0.09 0.13 -0.04 1.87 1.86 1iqoA14 LYS 82 HB3 -0.01 0.07 0.04 -0.04 1.79 1.85 1iqoA14 LYS 82 HG2 -0.01 0.03 0.07 -0.04 1.46 1.51 1iqoA14 LYS 82 HG3 -0.00 0.25 0.25 -0.04 1.46 1.92 1iqoA14 LYS 82 HD2 0.00 -0.04 0.06 -0.04 1.69 1.67 1iqoA14 LYS 82 HD3 -0.00 0.02 0.04 -0.04 1.68 1.70 1iqoA14 LYS 82 HE2 0.00 0.01 0.07 -0.04 2.99 3.03 1iqoA14 LYS 82 HE3 0.01 0.02 0.18 -0.04 2.99 3.15 1iqoA14 ILE 83 H -0.03 0.06 -0.07 -0.55 8.25 7.65 1iqoA14 ILE 83 HA -0.21 0.11 0.27 -0.75 4.18 3.61 1iqoA14 ILE 83 HB -0.16 0.10 -0.01 -0.04 1.89 1.78 1iqoA14 ILE 83 HG12 -0.05 0.13 -0.39 -0.04 1.49 1.14 1iqoA14 ILE 83 HG13 -0.00 0.06 -0.10 -0.04 1.21 1.13 1iqoA14 ILE 83 HG23 -0.05 -0.01 0.00 -0.04 0.93 0.82 1iqoA14 ILE 83 HD13 0.04 -0.07 -0.20 -0.04 0.88 0.60 1iqoA14 LEU 84 H -0.06 -0.01 -0.90 -0.55 8.37 6.86 1iqoA14 LEU 84 HA -0.07 0.10 0.35 -0.75 4.35 3.97 1iqoA14 LEU 84 HB2 -0.03 -0.07 0.01 -0.04 1.64 1.50 1iqoA14 LEU 84 HB3 -0.04 0.09 -0.01 -0.04 1.64 1.64 1iqoA14 LEU 84 HG -0.03 0.07 0.06 -0.04 1.64 1.70 1iqoA14 LEU 84 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.88 1iqoA14 LEU 84 HD23 -0.04 0.01 0.02 -0.04 0.89 0.84 1iqoA14 GLU 85 H -0.05 0.34 -0.03 -0.55 8.60 8.31 1iqoA14 GLU 85 HA -0.02 0.05 0.43 -0.75 4.29 3.99 1iqoA14 GLU 85 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.12 1iqoA14 GLU 85 HB3 -0.02 -0.01 0.14 -0.04 1.99 2.06 1iqoA14 GLU 85 HG2 -0.03 0.06 0.35 -0.04 2.34 2.68 1iqoA14 GLU 85 HG3 -0.03 0.12 0.02 -0.04 2.34 2.40 1iqoA14 GLY 86 H -0.12 0.18 -0.72 -0.55 8.43 7.23 1iqoA14 GLY 86 HA2 0.02 0.08 0.57 -0.51 4.01 4.18 1iqoA14 GLY 86 HA3 -0.08 -0.05 0.20 -0.51 4.01 3.57 1iqoA14 HIS 87 H -0.24 0.37 -0.22 -0.55 8.41 7.77 1iqoA14 HIS 87 HA 0.02 0.00 0.31 -0.75 4.63 4.21 1iqoA14 HIS 87 HB2 0.03 -0.08 0.16 -0.04 3.26 3.33 1iqoA14 HIS 87 HB3 0.02 0.20 0.29 -0.04 3.20 3.67 1iqoA14 HIS 87 HD2 0.01 0.13 -0.30 -0.04 6.97 6.76 1iqoA14 HIS 87 HE1 0.01 -0.08 -0.01 -0.04 7.75 7.64 1iqoA14 LEU 88 H 0.02 0.26 0.10 -0.55 8.37 8.21 1iqoA14 LEU 88 HA 0.10 0.10 0.33 -0.75 4.35 4.13 1iqoA14 LEU 88 HB2 -0.05 0.09 -0.45 -0.04 1.64 1.18 1iqoA14 LEU 88 HB3 0.00 -0.08 0.07 -0.04 1.64 1.59 1iqoA14 LEU 88 HG 0.14 0.12 0.18 -0.04 1.64 2.04 1iqoA14 LEU 88 HD13 0.10 -0.02 0.12 -0.04 0.93 1.09 1iqoA14 LEU 88 HD23 0.06 -0.06 -0.01 -0.04 0.89 0.84