============================================================================= 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 -12.011 18.186 -3.505 -99.200 -91.000 PHE 10 1.000 6.673 1.036 -6.212 -99.200 -91.000 PHE 19 1.000 15.653 9.518 -8.415 -99.200 -91.000 PHE 22 1.000 8.291 0.520 3.673 -99.200 -91.000 TYR 25 0.840 9.055 -4.694 2.490 -99.200 -91.000 HIS 52 0.900 -5.433 -1.524 1.087 -99.200 -91.000 PHE 55 1.000 2.177 -11.705 -6.436 -99.200 -91.000 TYR 59 0.840 -2.225 -8.900 -16.854 -99.200 -91.000 HIS 78 0.900 -8.348 -3.106 -0.901 -99.200 -91.000 HIS 87 0.900 -6.223 -12.119 -7.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA5 LEU 1 HA -0.19 -0.03 0.12 -0.75 4.35 3.50 1iqoA5 LEU 1 HB2 0.06 -0.01 0.11 -0.04 1.64 1.76 1iqoA5 LEU 1 HB3 -0.01 0.02 0.10 -0.04 1.64 1.71 1iqoA5 LEU 1 HG 0.00 0.00 0.03 -0.04 1.64 1.63 1iqoA5 LEU 1 HD13 -0.06 -0.00 0.02 -0.04 0.93 0.84 1iqoA5 LEU 1 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 1iqoA5 PHE 2 H -0.88 0.07 0.01 -0.55 8.34 6.99 1iqoA5 PHE 2 HA 0.00 0.24 0.91 -0.75 4.62 5.02 1iqoA5 PHE 2 HB2 0.00 -0.07 0.05 -0.04 3.15 3.09 1iqoA5 PHE 2 HB3 0.00 0.06 0.00 -0.04 3.06 3.08 1iqoA5 PHE 2 HD2 -0.00 -0.01 -0.10 -0.04 7.28 7.12 1iqoA5 PHE 2 HE2 -0.00 0.01 0.01 -0.04 7.38 7.36 1iqoA5 PHE 2 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 1iqoA5 ILE 3 H 0.15 0.07 0.11 -0.55 8.25 8.03 1iqoA5 ILE 3 HA 0.07 -0.03 0.38 -0.75 4.18 3.85 1iqoA5 ILE 3 HB -0.05 0.17 0.01 -0.04 1.89 1.98 1iqoA5 ILE 3 HG12 -0.11 0.04 -0.02 -0.04 1.49 1.35 1iqoA5 ILE 3 HG13 -0.14 0.00 0.05 -0.04 1.21 1.08 1iqoA5 ILE 3 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.85 1iqoA5 ILE 3 HD13 -0.40 0.03 -0.19 -0.04 0.88 0.28 1iqoA5 ALA 4 H 0.10 0.09 -0.00 -0.55 8.40 8.04 1iqoA5 ALA 4 HA 0.04 0.26 0.85 -0.75 4.34 4.74 1iqoA5 ALA 4 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 1iqoA5 THR 5 H 0.02 0.29 -0.05 -0.55 8.28 7.99 1iqoA5 THR 5 HA 0.02 0.08 0.58 -0.75 4.39 4.32 1iqoA5 THR 5 HB 0.02 0.06 -0.02 -0.04 4.32 4.34 1iqoA5 THR 5 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 1iqoA5 LEU 6 H 0.02 0.25 0.25 -0.55 8.37 8.35 1iqoA5 LEU 6 HA 0.03 0.09 0.46 -0.75 4.35 4.17 1iqoA5 LEU 6 HB2 0.02 0.08 0.12 -0.04 1.64 1.82 1iqoA5 LEU 6 HB3 0.02 -0.13 0.21 -0.04 1.64 1.70 1iqoA5 LEU 6 HG 0.03 -0.04 -0.01 -0.04 1.64 1.58 1iqoA5 LEU 6 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.73 1iqoA5 LEU 6 HD23 0.03 0.02 -0.06 -0.04 0.89 0.84 1iqoA5 LYS 7 H 0.03 0.54 0.25 -0.55 8.42 8.68 1iqoA5 LYS 7 HA 0.05 0.08 0.93 -0.75 4.32 4.63 1iqoA5 LYS 7 HB2 0.03 -0.02 -0.00 -0.04 1.87 1.83 1iqoA5 LYS 7 HB3 0.03 0.02 0.19 -0.04 1.79 1.98 1iqoA5 LYS 7 HG2 0.03 -0.06 -0.13 -0.04 1.46 1.26 1iqoA5 LYS 7 HG3 0.05 0.15 -0.01 -0.04 1.46 1.61 1iqoA5 LYS 7 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.54 1iqoA5 LYS 7 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 1iqoA5 LYS 7 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 1iqoA5 LYS 7 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1iqoA5 GLY 8 H 0.09 0.35 0.16 -0.55 8.43 8.49 1iqoA5 GLY 8 HA2 0.06 0.19 0.99 -0.51 4.01 4.73 1iqoA5 GLY 8 HA3 0.12 -0.02 0.29 -0.51 4.01 3.89 1iqoA5 ILE 9 H 0.04 0.17 0.23 -0.55 8.25 8.14 1iqoA5 ILE 9 HA 0.14 0.14 0.91 -0.75 4.18 4.61 1iqoA5 ILE 9 HB 0.00 0.05 0.13 -0.04 1.89 2.03 1iqoA5 ILE 9 HG12 0.04 0.02 -0.02 -0.04 1.49 1.49 1iqoA5 ILE 9 HG13 0.03 -0.02 -0.00 -0.04 1.21 1.18 1iqoA5 ILE 9 HG23 0.05 -0.05 0.12 -0.04 0.93 1.02 1iqoA5 ILE 9 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1iqoA5 PHE 10 H 0.19 0.25 0.27 -0.55 8.34 8.50 1iqoA5 PHE 10 HA 0.02 0.21 0.70 -0.75 4.62 4.79 1iqoA5 PHE 10 HB2 0.04 -0.10 -0.55 -0.04 3.15 2.49 1iqoA5 PHE 10 HB3 0.03 -0.09 0.05 -0.04 3.06 3.00 1iqoA5 PHE 10 HD2 0.03 -0.03 -0.36 -0.04 7.28 6.89 1iqoA5 PHE 10 HE2 0.05 -0.04 -0.07 -0.04 7.38 7.28 1iqoA5 PHE 10 HZ 0.07 -0.10 0.01 -0.04 7.32 7.25 1iqoA5 THR 11 H 0.03 0.11 0.07 -0.55 8.28 7.94 1iqoA5 THR 11 HA 0.07 -0.02 0.84 -0.75 4.39 4.53 1iqoA5 THR 11 HB 0.04 -0.04 0.14 -0.04 4.32 4.42 1iqoA5 THR 11 HG23 0.00 0.00 0.09 -0.04 1.22 1.27 1iqoA5 LEU 12 H 0.05 0.07 0.27 -0.55 8.37 8.22 1iqoA5 LEU 12 HA 0.03 0.11 0.32 -0.75 4.35 4.06 1iqoA5 LEU 12 HB2 0.01 0.10 -0.21 -0.04 1.64 1.50 1iqoA5 LEU 12 HB3 0.01 -0.11 0.20 -0.04 1.64 1.70 1iqoA5 LEU 12 HG 0.02 0.30 0.16 -0.04 1.64 2.07 1iqoA5 LEU 12 HD13 0.02 -0.05 -0.09 -0.04 0.93 0.77 1iqoA5 LEU 12 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1iqoA5 LYS 13 H 0.03 0.12 0.15 -0.55 8.42 8.16 1iqoA5 LYS 13 HA 0.04 0.13 0.41 -0.75 4.32 4.15 1iqoA5 LYS 13 HB2 0.04 0.05 0.13 -0.04 1.87 2.04 1iqoA5 LYS 13 HB3 0.03 -0.20 0.14 -0.04 1.79 1.72 1iqoA5 LYS 13 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.35 1iqoA5 LYS 13 HG3 0.02 0.11 -0.06 -0.04 1.46 1.49 1iqoA5 LYS 13 HD2 0.02 -0.17 -0.00 -0.04 1.69 1.50 1iqoA5 LYS 13 HD3 0.02 0.06 -0.06 -0.04 1.68 1.66 1iqoA5 LYS 13 HE2 0.03 0.05 0.01 -0.04 2.99 3.03 1iqoA5 LYS 13 HE3 0.03 -0.01 0.03 -0.04 2.99 3.00 1iqoA5 ASP 14 H 0.00 0.02 -0.70 -0.55 8.40 7.18 1iqoA5 ASP 14 HA 0.00 0.14 0.64 -0.75 4.63 4.66 1iqoA5 ASP 14 HB2 -0.00 -0.02 0.05 -0.04 2.71 2.70 1iqoA5 ASP 14 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.65 1iqoA5 LEU 15 H -0.04 0.37 -0.15 -0.55 8.37 8.01 1iqoA5 LEU 15 HA -0.09 0.20 0.69 -0.75 4.35 4.39 1iqoA5 LEU 15 HB2 -0.10 -0.04 0.12 -0.04 1.64 1.58 1iqoA5 LEU 15 HB3 -0.05 0.01 0.07 -0.04 1.64 1.62 1iqoA5 LEU 15 HG -0.04 -0.12 0.18 -0.04 1.64 1.62 1iqoA5 LEU 15 HD13 -0.13 -0.08 -0.46 -0.04 0.93 0.22 1iqoA5 LEU 15 HD23 -0.20 -0.09 -0.11 -0.04 0.89 0.45 1iqoA5 PRO 16 HA -0.22 -0.09 0.18 -0.51 4.44 3.80 1iqoA5 PRO 16 HB2 -0.03 0.03 0.01 -0.04 2.28 2.26 1iqoA5 PRO 16 HB3 0.02 -0.13 -0.09 -0.04 2.02 1.78 1iqoA5 PRO 16 HG2 0.02 0.09 0.04 -0.04 2.03 2.15 1iqoA5 PRO 16 HG3 0.01 -0.06 -0.01 -0.04 2.03 1.93 1iqoA5 PRO 16 HD2 -0.04 0.36 -0.59 -0.04 3.68 3.37 1iqoA5 PRO 16 HD3 -0.03 -0.08 -1.09 -0.04 3.65 2.40 1iqoA5 GLU 17 H -0.78 0.21 0.36 -0.55 8.60 7.85 1iqoA5 GLU 17 HA -0.32 0.10 0.42 -0.75 4.29 3.74 1iqoA5 GLU 17 HB2 -0.60 0.03 0.13 -0.04 2.09 1.61 1iqoA5 GLU 17 HB3 -0.10 -0.25 0.03 -0.04 1.99 1.63 1iqoA5 GLU 17 HG2 -0.07 0.10 -0.19 -0.04 2.34 2.14 1iqoA5 GLU 17 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 1iqoA5 GLU 18 H -0.08 -0.16 -0.00 -0.55 8.60 7.81 1iqoA5 GLU 18 HA -0.27 0.19 0.88 -0.75 4.29 4.34 1iqoA5 GLU 18 HB2 -0.00 -0.06 0.03 -0.04 2.09 2.02 1iqoA5 GLU 18 HB3 0.07 -0.11 0.04 -0.04 1.99 1.95 1iqoA5 GLU 18 HG2 0.11 -0.04 -0.03 -0.04 2.34 2.35 1iqoA5 GLU 18 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.31 1iqoA5 PHE 19 H 0.03 -0.19 -0.01 -0.55 8.34 7.62 1iqoA5 PHE 19 HA -0.01 0.16 0.47 -0.75 4.62 4.49 1iqoA5 PHE 19 HB2 0.02 -0.16 -0.09 -0.04 3.15 2.88 1iqoA5 PHE 19 HB3 0.01 -0.00 -0.02 -0.04 3.06 3.01 1iqoA5 PHE 19 HD2 0.00 -0.10 -0.05 -0.04 7.28 7.09 1iqoA5 PHE 19 HE2 -0.00 -0.06 0.02 -0.04 7.38 7.29 1iqoA5 PHE 19 HZ -0.00 -0.06 0.03 -0.04 7.32 7.25 1iqoA5 ARG 20 H 0.21 0.08 -0.01 -0.55 8.46 8.19 1iqoA5 ARG 20 HA 0.12 0.20 0.81 -0.75 4.34 4.72 1iqoA5 ARG 20 HB2 0.11 -0.04 0.11 -0.04 1.90 2.04 1iqoA5 ARG 20 HB3 0.11 0.04 0.15 -0.04 1.80 2.06 1iqoA5 ARG 20 HG2 0.10 0.14 0.04 -0.04 1.67 1.90 1iqoA5 ARG 20 HG3 0.10 -0.03 -0.23 -0.04 1.67 1.47 1iqoA5 ARG 20 HD2 0.07 -0.01 0.01 -0.04 3.22 3.24 1iqoA5 ARG 20 HD3 0.05 0.01 -0.01 -0.04 3.22 3.24 1iqoA5 PRO 21 HA 0.23 0.09 0.29 -0.51 4.44 4.54 1iqoA5 PRO 21 HB2 0.48 -0.10 -0.05 -0.04 2.28 2.57 1iqoA5 PRO 21 HB3 0.60 0.02 0.12 -0.04 2.02 2.72 1iqoA5 PRO 21 HG2 0.11 0.09 -0.08 -0.04 2.03 2.10 1iqoA5 PRO 21 HG3 0.05 -0.03 -0.18 -0.04 2.03 1.83 1iqoA5 PRO 21 HD2 0.13 0.21 -0.02 -0.04 3.68 3.95 1iqoA5 PRO 21 HD3 0.06 0.14 -0.44 -0.04 3.65 3.37 1iqoA5 PHE 22 H 0.32 0.11 0.16 -0.55 8.34 8.37 1iqoA5 PHE 22 HA 0.08 0.29 0.73 -0.75 4.62 4.96 1iqoA5 PHE 22 HB2 0.03 0.08 0.06 -0.04 3.15 3.28 1iqoA5 PHE 22 HB3 0.04 -0.04 0.10 -0.04 3.06 3.12 1iqoA5 PHE 22 HD2 -0.03 0.01 0.01 -0.04 7.28 7.23 1iqoA5 PHE 22 HE2 -0.17 0.03 -0.03 -0.04 7.38 7.17 1iqoA5 PHE 22 HZ -0.29 0.03 -0.03 -0.04 7.32 6.99 1iqoA5 VAL 23 H 0.09 0.05 0.02 -0.55 8.24 7.86 1iqoA5 VAL 23 HA 0.04 0.15 0.38 -0.75 4.13 3.95 1iqoA5 VAL 23 HB -0.14 0.04 0.01 -0.04 2.12 1.99 1iqoA5 VAL 23 HG13 -0.26 0.02 -0.03 -0.04 0.97 0.66 1iqoA5 VAL 23 HG23 -0.20 -0.01 -0.20 -0.04 0.95 0.50 1iqoA5 ASP 24 H 0.14 0.10 -0.93 -0.55 8.40 7.17 1iqoA5 ASP 24 HA 0.08 0.03 0.18 -0.75 4.63 4.17 1iqoA5 ASP 24 HB2 0.14 0.06 -0.19 -0.04 2.71 2.68 1iqoA5 ASP 24 HB3 0.11 0.10 -0.18 -0.04 2.70 2.69 1iqoA5 TYR 25 H 0.23 0.32 -0.66 -0.55 8.29 7.63 1iqoA5 TYR 25 HA -0.03 0.09 0.27 -0.75 4.56 4.13 1iqoA5 TYR 25 HB2 -0.06 0.04 -0.01 -0.04 3.06 2.99 1iqoA5 TYR 25 HB3 -0.12 0.08 0.05 -0.04 2.98 2.95 1iqoA5 TYR 25 HD2 -0.25 0.02 -0.02 -0.04 7.15 6.86 1iqoA5 TYR 25 HE2 -0.26 -0.03 -0.05 -0.04 6.85 6.47 1iqoA5 LYS 26 H -0.59 0.59 -0.24 -0.55 8.42 7.63 1iqoA5 LYS 26 HA -0.69 0.04 0.34 -0.75 4.32 3.25 1iqoA5 LYS 26 HB2 -0.62 -0.02 0.10 -0.04 1.87 1.29 1iqoA5 LYS 26 HB3 -0.24 0.01 -0.06 -0.04 1.79 1.45 1iqoA5 LYS 26 HG2 -0.22 -0.01 -0.05 -0.04 1.46 1.14 1iqoA5 LYS 26 HG3 -0.36 0.00 0.02 -0.04 1.46 1.08 1iqoA5 LYS 26 HD2 -0.14 -0.01 -0.07 -0.04 1.69 1.43 1iqoA5 LYS 26 HD3 -0.12 -0.02 -0.12 -0.04 1.68 1.39 1iqoA5 LYS 26 HE2 0.03 -0.03 -0.07 -0.04 2.99 2.87 1iqoA5 LYS 26 HE3 -0.06 0.01 -0.08 -0.04 2.99 2.82 1iqoA5 ALA 27 H -0.12 0.32 -0.48 -0.55 8.40 7.57 1iqoA5 ALA 27 HA -0.06 0.02 0.36 -0.75 4.34 3.91 1iqoA5 ALA 27 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 1iqoA5 GLY 28 H -0.07 0.35 -0.51 -0.55 8.43 7.65 1iqoA5 GLY 28 HA2 -0.03 0.07 0.76 -0.51 4.01 4.30 1iqoA5 GLY 28 HA3 -0.01 0.00 0.24 -0.51 4.01 3.74 1iqoA5 LEU 29 H -0.12 0.23 -0.36 -0.55 8.37 7.58 1iqoA5 LEU 29 HA -0.06 0.03 0.31 -0.75 4.35 3.88 1iqoA5 LEU 29 HB2 -0.10 -0.12 0.05 -0.04 1.64 1.43 1iqoA5 LEU 29 HB3 -0.08 0.01 -0.03 -0.04 1.64 1.50 1iqoA5 LEU 29 HG -0.29 0.05 0.22 -0.04 1.64 1.57 1iqoA5 LEU 29 HD13 -0.18 -0.03 0.04 -0.04 0.93 0.72 1iqoA5 LEU 29 HD23 -0.31 -0.03 -0.05 -0.04 0.89 0.46 1iqoA5 GLU 30 H -0.05 0.06 -0.30 -0.55 8.60 7.77 1iqoA5 GLU 30 HA -0.01 0.07 0.38 -0.75 4.29 3.97 1iqoA5 GLU 30 HB2 -0.01 0.27 0.04 -0.04 2.09 2.35 1iqoA5 GLU 30 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.85 1iqoA5 GLU 30 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.26 1iqoA5 GLU 30 HG3 -0.01 -0.01 -0.18 -0.04 2.34 2.10 1iqoA5 LYS 31 H -0.01 0.16 0.05 -0.55 8.42 8.06 1iqoA5 LYS 31 HA -0.01 0.04 0.33 -0.75 4.32 3.92 1iqoA5 LYS 31 HB2 -0.01 -0.05 -0.23 -0.04 1.87 1.53 1iqoA5 LYS 31 HB3 -0.02 0.18 0.45 -0.04 1.79 2.36 1iqoA5 LYS 31 HG2 -0.02 -0.01 0.13 -0.04 1.46 1.53 1iqoA5 LYS 31 HG3 -0.01 0.00 0.10 -0.04 1.46 1.51 1iqoA5 LYS 31 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.65 1iqoA5 LYS 31 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1iqoA5 LYS 31 HE2 -0.01 0.07 0.00 -0.04 2.99 3.00 1iqoA5 LYS 31 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1iqoA5 LYS 32 H -0.02 -0.03 -0.04 -0.55 8.42 7.78 1iqoA5 LYS 32 HA -0.03 0.23 0.72 -0.75 4.32 4.48 1iqoA5 LYS 32 HB2 -0.04 -0.10 -0.11 -0.04 1.87 1.58 1iqoA5 LYS 32 HB3 -0.04 0.07 0.07 -0.04 1.79 1.85 1iqoA5 LYS 32 HG2 -0.06 -0.02 -0.21 -0.04 1.46 1.13 1iqoA5 LYS 32 HG3 -0.08 0.16 -0.05 -0.04 1.46 1.45 1iqoA5 LYS 32 HD2 -0.04 -0.11 0.11 -0.04 1.69 1.62 1iqoA5 LYS 32 HD3 -0.06 0.03 -0.01 -0.04 1.68 1.60 1iqoA5 LYS 32 HE2 -0.08 0.14 0.01 -0.04 2.99 3.02 1iqoA5 LYS 32 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.90 1iqoA5 LYS 33 H -0.02 0.20 0.11 -0.55 8.42 8.16 1iqoA5 LYS 33 HA -0.01 0.20 0.98 -0.75 4.32 4.74 1iqoA5 LYS 33 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 1iqoA5 LYS 33 HB3 -0.00 -0.13 0.08 -0.04 1.79 1.70 1iqoA5 LYS 33 HG2 -0.00 0.05 0.05 -0.04 1.46 1.51 1iqoA5 LYS 33 HG3 -0.01 0.06 -0.05 -0.04 1.46 1.42 1iqoA5 LYS 33 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.65 1iqoA5 LYS 33 HD3 0.00 -0.07 -0.03 -0.04 1.68 1.54 1iqoA5 LYS 33 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 1iqoA5 LYS 33 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1iqoA5 LEU 34 H -0.00 0.27 0.04 -0.55 8.37 8.13 1iqoA5 LEU 34 HA 0.00 0.12 0.72 -0.75 4.35 4.44 1iqoA5 LEU 34 HB2 0.01 0.03 0.19 -0.04 1.64 1.83 1iqoA5 LEU 34 HB3 0.01 0.01 0.14 -0.04 1.64 1.76 1iqoA5 LEU 34 HG -0.00 0.10 -0.19 -0.04 1.64 1.50 1iqoA5 LEU 34 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 1iqoA5 LEU 34 HD23 0.01 0.00 -0.10 -0.04 0.89 0.76 1iqoA5 SER 35 H 0.00 0.29 -0.64 -0.55 8.46 7.58 1iqoA5 SER 35 HA 0.01 0.27 0.75 -0.75 4.49 4.77 1iqoA5 SER 35 HB2 0.00 0.07 0.15 -0.04 3.95 4.13 1iqoA5 SER 35 HB3 0.00 0.01 -0.01 -0.04 3.93 3.88 1iqoA5 ASP 36 H 0.01 0.17 -0.50 -0.55 8.40 7.54 1iqoA5 ASP 36 HA 0.02 -0.05 0.35 -0.75 4.63 4.19 1iqoA5 ASP 36 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 1iqoA5 ASP 36 HB3 0.01 0.07 -0.48 -0.04 2.70 2.27 1iqoA5 ASP 37 H 0.01 0.03 -0.45 -0.55 8.40 7.44 1iqoA5 ASP 37 HA 0.02 0.20 0.57 -0.75 4.63 4.66 1iqoA5 ASP 37 HB2 0.01 0.03 0.15 -0.04 2.71 2.87 1iqoA5 ASP 37 HB3 0.01 0.06 -0.01 -0.04 2.70 2.72 1iqoA5 ASP 38 H 0.03 -0.11 -0.55 -0.55 8.40 7.23 1iqoA5 ASP 38 HA 0.04 0.14 0.57 -0.75 4.63 4.63 1iqoA5 ASP 38 HB2 0.02 -0.03 0.03 -0.04 2.71 2.70 1iqoA5 ASP 38 HB3 0.05 -0.01 -0.08 -0.04 2.70 2.62 1iqoA5 GLU 39 H 0.08 0.27 0.21 -0.55 8.60 8.61 1iqoA5 GLU 39 HA 0.08 0.05 1.12 -0.75 4.29 4.79 1iqoA5 GLU 39 HB2 0.07 0.20 0.25 -0.04 2.09 2.56 1iqoA5 GLU 39 HB3 0.05 -0.05 0.13 -0.04 1.99 2.07 1iqoA5 GLU 39 HG2 0.03 -0.01 -0.02 -0.04 2.34 2.30 1iqoA5 GLU 39 HG3 0.04 -0.12 -0.43 -0.04 2.34 1.80 1iqoA5 ILE 40 H 0.14 0.88 0.35 -0.55 8.25 9.07 1iqoA5 ILE 40 HA 0.10 0.07 0.95 -0.75 4.18 4.54 1iqoA5 ILE 40 HB 0.07 -0.01 -0.11 -0.04 1.89 1.80 1iqoA5 ILE 40 HG12 -0.01 -0.03 -0.24 -0.04 1.49 1.18 1iqoA5 ILE 40 HG13 0.09 0.24 -0.53 -0.04 1.21 0.97 1iqoA5 ILE 40 HG23 -0.05 0.03 -0.14 -0.04 0.93 0.72 1iqoA5 ILE 40 HD13 0.12 0.01 -0.54 -0.04 0.88 0.43 1iqoA5 ALA 41 H 0.04 0.54 0.27 -0.55 8.40 8.71 1iqoA5 ALA 41 HA 0.17 0.00 0.94 -0.75 4.34 4.70 1iqoA5 ALA 41 HB3 0.07 0.02 0.01 -0.04 1.41 1.47 1iqoA5 ILE 42 H 0.24 0.19 0.06 -0.55 8.25 8.19 1iqoA5 ILE 42 HA -0.07 0.10 0.81 -0.75 4.18 4.26 1iqoA5 ILE 42 HB -0.37 -0.08 -0.00 -0.04 1.89 1.40 1iqoA5 ILE 42 HG12 0.12 -0.02 -0.05 -0.04 1.49 1.50 1iqoA5 ILE 42 HG13 0.02 0.07 0.09 -0.04 1.21 1.35 1iqoA5 ILE 42 HG23 0.36 -0.03 -0.12 -0.04 0.93 1.11 1iqoA5 ILE 42 HD13 -0.13 -0.02 0.01 -0.04 0.88 0.70 1iqoA5 ILE 43 H 0.02 0.37 0.41 -0.55 8.25 8.50 1iqoA5 ILE 43 HA 0.04 0.14 0.92 -0.75 4.18 4.53 1iqoA5 ILE 43 HB 0.06 -0.07 0.07 -0.04 1.89 1.91 1iqoA5 ILE 43 HG12 0.06 0.12 -0.19 -0.04 1.49 1.43 1iqoA5 ILE 43 HG13 0.07 -0.06 -0.68 -0.04 1.21 0.50 1iqoA5 ILE 43 HG23 0.04 -0.01 0.04 -0.04 0.93 0.96 1iqoA5 ILE 43 HD13 0.09 -0.01 -0.18 -0.04 0.88 0.74 1iqoA5 SER 44 H 0.01 0.41 0.17 -0.55 8.46 8.51 1iqoA5 SER 44 HA -0.06 -0.15 0.78 -0.75 4.49 4.31 1iqoA5 SER 44 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 1iqoA5 SER 44 HB3 0.01 0.20 0.07 -0.04 3.93 4.18 1iqoA5 ILE 45 H -0.05 -0.04 0.07 -0.55 8.25 7.68 1iqoA5 ILE 45 HA -0.00 0.22 1.02 -0.75 4.18 4.66 1iqoA5 ILE 45 HB -0.04 -0.20 0.16 -0.04 1.89 1.76 1iqoA5 ILE 45 HG12 -0.00 0.07 0.08 -0.04 1.49 1.60 1iqoA5 ILE 45 HG13 -0.01 0.04 -0.32 -0.04 1.21 0.87 1iqoA5 ILE 45 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.84 1iqoA5 ILE 45 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.71 1iqoA5 LYS 46 H -0.03 0.09 0.13 -0.55 8.42 8.05 1iqoA5 LYS 46 HA -0.01 0.04 0.40 -0.75 4.32 4.00 1iqoA5 LYS 46 HB2 0.01 0.00 0.23 -0.04 1.87 2.08 1iqoA5 LYS 46 HB3 0.02 0.30 0.07 -0.04 1.79 2.14 1iqoA5 LYS 46 HG2 0.02 0.04 -0.14 -0.04 1.46 1.34 1iqoA5 LYS 46 HG3 0.00 -0.04 -0.16 -0.04 1.46 1.22 1iqoA5 LYS 46 HD2 0.01 0.02 -0.03 -0.04 1.69 1.66 1iqoA5 LYS 46 HD3 0.01 -0.01 0.13 -0.04 1.68 1.77 1iqoA5 LYS 46 HE2 0.05 -0.01 0.00 -0.04 2.99 3.00 1iqoA5 LYS 46 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 1iqoA5 GLY 47 H -0.04 0.02 0.13 -0.55 8.43 7.99 1iqoA5 GLY 47 HA2 -0.02 0.26 0.67 -0.51 4.01 4.41 1iqoA5 GLY 47 HA3 -0.04 0.13 0.36 -0.51 4.01 3.95 1iqoA5 THR 48 H -0.02 0.02 -0.49 -0.55 8.28 7.24 1iqoA5 THR 48 HA -0.02 0.02 0.26 -0.75 4.39 3.90 1iqoA5 THR 48 HB -0.01 -0.01 0.15 -0.04 4.32 4.40 1iqoA5 THR 48 HG23 -0.01 0.00 -0.27 -0.04 1.22 0.91 1iqoA5 GLN 49 H -0.04 -0.17 -0.56 -0.55 8.47 7.16 1iqoA5 GLN 49 HA -0.03 0.11 0.51 -0.75 4.36 4.19 1iqoA5 GLN 49 HB2 -0.03 0.06 -0.06 -0.04 2.15 2.08 1iqoA5 GLN 49 HB3 -0.02 -0.02 0.20 -0.04 2.02 2.13 1iqoA5 GLN 49 HG2 -0.02 0.10 -0.49 -0.04 2.40 1.95 1iqoA5 GLN 49 HG3 -0.01 -0.05 -0.02 -0.04 2.39 2.26 1iqoA5 GLN 49 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.93 1iqoA5 GLN 49 HE22 -0.02 -0.04 0.05 -0.04 7.69 7.63 1iqoA5 SER 50 H -0.04 -0.12 0.02 -0.55 8.46 7.78 1iqoA5 SER 50 HA -0.05 -0.09 0.40 -0.75 4.49 3.99 1iqoA5 SER 50 HB2 -0.02 -0.04 -0.38 -0.04 3.95 3.46 1iqoA5 SER 50 HB3 -0.04 0.20 0.05 -0.04 3.93 4.09 1iqoA5 ASN 51 H -0.11 0.22 0.36 -0.55 8.53 8.46 1iqoA5 ASN 51 HA -0.48 0.12 0.77 -0.75 4.76 4.42 1iqoA5 ASN 51 HB2 -0.16 -0.23 0.03 -0.04 2.88 2.47 1iqoA5 ASN 51 HB3 -0.13 0.21 -0.25 -0.04 2.79 2.58 1iqoA5 ASN 51 HD21 0.23 0.25 0.02 -0.04 7.03 7.48 1iqoA5 ASN 51 HD22 0.03 -0.13 0.00 -0.04 7.74 7.60 1iqoA5 HIS 52 H -0.12 0.30 0.23 -0.55 8.41 8.27 1iqoA5 HIS 52 HA 0.01 0.15 0.62 -0.75 4.63 4.65 1iqoA5 HIS 52 HB2 0.07 0.05 -0.02 -0.04 3.26 3.33 1iqoA5 HIS 52 HB3 0.06 -0.07 0.19 -0.04 3.20 3.35 1iqoA5 HIS 52 HD2 -0.03 -0.01 0.12 -0.04 6.97 7.01 1iqoA5 HIS 52 HE1 -0.66 0.00 -0.06 -0.04 7.75 6.99 1iqoA5 VAL 53 H 0.18 0.23 0.19 -0.55 8.24 8.29 1iqoA5 VAL 53 HA 0.05 0.28 0.82 -0.75 4.13 4.53 1iqoA5 VAL 53 HB -0.01 0.03 -0.11 -0.04 2.12 1.99 1iqoA5 VAL 53 HG13 0.04 -0.02 -0.02 -0.04 0.97 0.93 1iqoA5 VAL 53 HG23 -0.10 -0.02 -0.10 -0.04 0.95 0.69 1iqoA5 LEU 54 H 0.06 0.48 0.29 -0.55 8.37 8.66 1iqoA5 LEU 54 HA 0.14 0.19 0.95 -0.75 4.35 4.87 1iqoA5 LEU 54 HB2 0.07 0.00 -0.02 -0.04 1.64 1.65 1iqoA5 LEU 54 HB3 0.09 0.04 -0.02 -0.04 1.64 1.71 1iqoA5 LEU 54 HG 0.13 -0.07 -0.51 -0.04 1.64 1.15 1iqoA5 LEU 54 HD13 0.09 0.01 -0.12 -0.04 0.93 0.87 1iqoA5 LEU 54 HD23 0.12 0.01 -0.01 -0.04 0.89 0.96 1iqoA5 PHE 55 H 0.41 0.17 0.14 -0.55 8.34 8.51 1iqoA5 PHE 55 HA 0.01 0.11 0.94 -0.75 4.62 4.92 1iqoA5 PHE 55 HB2 -0.02 0.18 0.13 -0.04 3.15 3.39 1iqoA5 PHE 55 HB3 -0.03 -0.06 0.10 -0.04 3.06 3.03 1iqoA5 PHE 55 HD2 -0.02 0.01 0.02 -0.04 7.28 7.25 1iqoA5 PHE 55 HE2 -0.05 -0.00 0.00 -0.04 7.38 7.28 1iqoA5 PHE 55 HZ -0.06 0.02 0.01 -0.04 7.32 7.25 1iqoA5 LEU 56 H 0.02 0.17 -0.23 -0.55 8.37 7.78 1iqoA5 LEU 56 HA -0.13 -0.04 0.34 -0.75 4.35 3.77 1iqoA5 LEU 56 HB2 0.03 -0.09 -0.08 -0.04 1.64 1.46 1iqoA5 LEU 56 HB3 0.01 0.07 -0.03 -0.04 1.64 1.65 1iqoA5 LEU 56 HG 0.06 -0.02 -0.07 -0.04 1.64 1.58 1iqoA5 LEU 56 HD13 0.10 -0.00 -0.03 -0.04 0.93 0.95 1iqoA5 LEU 56 HD23 0.03 -0.01 -0.25 -0.04 0.89 0.63 1iqoA5 SER 57 H -0.27 0.04 0.18 -0.55 8.46 7.87 1iqoA5 SER 57 HA -0.20 0.22 0.74 -0.75 4.49 4.50 1iqoA5 SER 57 HB2 -0.15 -0.05 0.15 -0.04 3.95 3.85 1iqoA5 SER 57 HB3 -0.78 0.11 0.05 -0.04 3.93 3.28 1iqoA5 SER 58 H -0.07 0.17 0.08 -0.55 8.46 8.09 1iqoA5 SER 58 HA -0.21 0.16 0.80 -0.75 4.49 4.48 1iqoA5 SER 58 HB2 -0.05 -0.03 0.20 -0.04 3.95 4.03 1iqoA5 SER 58 HB3 -0.09 0.06 0.16 -0.04 3.93 4.03 1iqoA5 TYR 59 H -0.30 0.23 -0.04 -0.55 8.29 7.63 1iqoA5 TYR 59 HA -0.01 0.11 0.45 -0.75 4.56 4.35 1iqoA5 TYR 59 HB2 -0.01 -0.20 0.15 -0.04 3.06 2.96 1iqoA5 TYR 59 HB3 -0.02 0.01 0.02 -0.04 2.98 2.95 1iqoA5 TYR 59 HD2 -0.03 -0.05 -0.36 -0.04 7.15 6.68 1iqoA5 TYR 59 HE2 -0.02 -0.01 -0.20 -0.04 6.85 6.59 1iqoA5 ASN 60 H 0.24 -0.01 0.15 -0.55 8.53 8.36 1iqoA5 ASN 60 HA 0.04 0.27 0.83 -0.75 4.76 5.15 1iqoA5 ASN 60 HB2 0.08 -0.17 0.23 -0.04 2.88 2.98 1iqoA5 ASN 60 HB3 0.05 0.03 0.05 -0.04 2.79 2.88 1iqoA5 ASN 60 HD21 0.03 -0.03 0.02 -0.04 7.03 7.01 1iqoA5 ASN 60 HD22 0.02 0.05 0.01 -0.04 7.74 7.78 1iqoA5 SER 61 H 0.14 -0.02 0.20 -0.55 8.46 8.23 1iqoA5 SER 61 HA 0.15 0.37 0.90 -0.75 4.49 5.16 1iqoA5 SER 61 HB2 0.04 -0.03 0.10 -0.04 3.95 4.02 1iqoA5 SER 61 HB3 0.02 -0.11 0.15 -0.04 3.93 3.95 1iqoA5 VAL 62 H 0.02 0.27 0.10 -0.55 8.24 8.07 1iqoA5 VAL 62 HA -0.24 0.16 0.77 -0.75 4.13 4.07 1iqoA5 VAL 62 HB -0.08 0.04 0.19 -0.04 2.12 2.24 1iqoA5 VAL 62 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1iqoA5 VAL 62 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1iqoA5 ASP 63 H -0.05 0.01 -0.44 -0.55 8.40 7.38 1iqoA5 ASP 63 HA -0.04 0.31 0.94 -0.75 4.63 5.08 1iqoA5 ASP 63 HB2 -0.02 0.02 0.00 -0.04 2.71 2.68 1iqoA5 ASP 63 HB3 -0.02 -0.04 0.09 -0.04 2.70 2.68 1iqoA5 GLU 64 H -0.04 0.06 0.10 -0.55 8.60 8.17 1iqoA5 GLU 64 HA -0.05 0.19 0.50 -0.75 4.29 4.17 1iqoA5 GLU 64 HB2 -0.04 0.11 0.05 -0.04 2.09 2.17 1iqoA5 GLU 64 HB3 -0.02 0.05 0.11 -0.04 1.99 2.08 1iqoA5 GLU 64 HG2 -0.02 -0.19 0.15 -0.04 2.34 2.24 1iqoA5 GLU 64 HG3 -0.03 0.09 -0.11 -0.04 2.34 2.26 1iqoA5 ILE 65 H -0.13 0.05 -0.13 -0.55 8.25 7.48 1iqoA5 ILE 65 HA -0.12 0.16 0.46 -0.75 4.18 3.93 1iqoA5 ILE 65 HB -0.31 0.00 0.08 -0.04 1.89 1.62 1iqoA5 ILE 65 HG12 -0.37 0.05 -0.10 -0.04 1.49 1.04 1iqoA5 ILE 65 HG13 -0.15 -0.04 0.04 -0.04 1.21 1.01 1iqoA5 ILE 65 HG23 -0.52 -0.02 -0.03 -0.04 0.93 0.32 1iqoA5 ILE 65 HD13 -0.07 0.01 -0.03 -0.04 0.88 0.76 1iqoA5 ARG 66 H -0.12 -0.01 -0.62 -0.55 8.46 7.16 1iqoA5 ARG 66 HA -0.08 0.10 0.38 -0.75 4.34 3.98 1iqoA5 ARG 66 HB2 -0.08 0.19 -0.03 -0.04 1.90 1.94 1iqoA5 ARG 66 HB3 -0.05 0.03 0.06 -0.04 1.80 1.80 1iqoA5 ARG 66 HG2 -0.04 -0.01 -0.04 -0.04 1.67 1.54 1iqoA5 ARG 66 HG3 -0.06 -0.03 0.03 -0.04 1.67 1.57 1iqoA5 ARG 66 HD2 -0.04 -0.03 0.04 -0.04 3.22 3.16 1iqoA5 ARG 66 HD3 -0.05 0.30 0.16 -0.04 3.22 3.59 1iqoA5 LYS 67 H -0.06 0.40 -0.09 -0.55 8.42 8.12 1iqoA5 LYS 67 HA -0.03 0.05 0.34 -0.75 4.32 3.93 1iqoA5 LYS 67 HB2 -0.04 0.01 0.03 -0.04 1.87 1.83 1iqoA5 LYS 67 HB3 -0.04 0.02 0.10 -0.04 1.79 1.84 1iqoA5 LYS 67 HG2 -0.05 0.20 0.18 -0.04 1.46 1.75 1iqoA5 LYS 67 HG3 -0.06 0.10 -0.08 -0.04 1.46 1.37 1iqoA5 LYS 67 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.57 1iqoA5 LYS 67 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 1iqoA5 LYS 67 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1iqoA5 LYS 67 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 1iqoA5 GLU 68 H -0.07 0.15 -0.67 -0.55 8.60 7.46 1iqoA5 GLU 68 HA -0.09 0.07 0.40 -0.75 4.29 3.92 1iqoA5 GLU 68 HB2 -0.10 0.05 0.21 -0.04 2.09 2.20 1iqoA5 GLU 68 HB3 -0.12 -0.01 -0.07 -0.04 1.99 1.75 1iqoA5 GLU 68 HG2 -0.12 -0.02 0.02 -0.04 2.34 2.17 1iqoA5 GLU 68 HG3 -0.19 -0.06 -0.03 -0.04 2.34 2.03 1iqoA5 LEU 69 H -0.06 0.56 -0.08 -0.55 8.37 8.25 1iqoA5 LEU 69 HA -0.00 0.06 0.36 -0.75 4.35 4.02 1iqoA5 LEU 69 HB2 -0.04 0.19 0.17 -0.04 1.64 1.91 1iqoA5 LEU 69 HB3 -0.02 0.00 0.02 -0.04 1.64 1.60 1iqoA5 LEU 69 HG 0.03 0.02 -0.09 -0.04 1.64 1.55 1iqoA5 LEU 69 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1iqoA5 LEU 69 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1iqoA5 GLU 70 H -0.02 0.66 -0.01 -0.55 8.60 8.68 1iqoA5 GLU 70 HA 0.01 0.01 0.35 -0.75 4.29 3.90 1iqoA5 GLU 70 HB2 -0.02 0.02 0.08 -0.04 2.09 2.14 1iqoA5 GLU 70 HB3 -0.02 0.00 0.03 -0.04 1.99 1.97 1iqoA5 GLU 70 HG2 -0.01 -0.00 -0.13 -0.04 2.34 2.16 1iqoA5 GLU 70 HG3 0.00 -0.03 0.05 -0.04 2.34 2.31 1iqoA5 GLU 71 H -0.02 0.38 -0.46 -0.55 8.60 7.96 1iqoA5 GLU 71 HA 0.01 -0.08 0.45 -0.75 4.29 3.92 1iqoA5 GLU 71 HB2 -0.02 -0.03 0.15 -0.04 2.09 2.16 1iqoA5 GLU 71 HB3 -0.03 0.12 0.17 -0.04 1.99 2.20 1iqoA5 GLU 71 HG2 -0.03 0.08 -0.13 -0.04 2.34 2.22 1iqoA5 GLU 71 HG3 0.00 -0.09 0.00 -0.04 2.34 2.21 1iqoA5 ALA 72 H 0.01 0.37 -0.31 -0.55 8.40 7.92 1iqoA5 ALA 72 HA 0.18 0.27 0.52 -0.75 4.34 4.56 1iqoA5 ALA 72 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 1iqoA5 GLY 73 H 0.06 0.17 -0.77 -0.55 8.43 7.35 1iqoA5 GLY 73 HA2 0.08 0.03 0.66 -0.51 4.01 4.28 1iqoA5 GLY 73 HA3 0.05 -0.02 0.28 -0.51 4.01 3.81 1iqoA5 ALA 74 H 0.04 0.28 0.14 -0.55 8.40 8.31 1iqoA5 ALA 74 HA 0.02 0.15 0.82 -0.75 4.34 4.57 1iqoA5 ALA 74 HB3 0.01 -0.03 0.00 -0.04 1.41 1.35 1iqoA5 LYS 75 H 0.05 0.10 0.08 -0.55 8.42 8.09 1iqoA5 LYS 75 HA 0.02 0.09 0.82 -0.75 4.32 4.49 1iqoA5 LYS 75 HB2 0.02 0.25 0.29 -0.04 1.87 2.39 1iqoA5 LYS 75 HB3 0.01 -0.20 0.22 -0.04 1.79 1.78 1iqoA5 LYS 75 HG2 0.01 -0.11 -0.07 -0.04 1.46 1.26 1iqoA5 LYS 75 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 1iqoA5 LYS 75 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1iqoA5 LYS 75 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 1iqoA5 LYS 75 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1iqoA5 LYS 75 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1iqoA5 ILE 76 H 0.02 -0.02 0.12 -0.55 8.25 7.83 1iqoA5 ILE 76 HA 0.06 0.11 0.40 -0.75 4.18 4.00 1iqoA5 ILE 76 HB 0.03 -0.18 0.18 -0.04 1.89 1.88 1iqoA5 ILE 76 HG12 0.01 -0.01 0.06 -0.04 1.49 1.51 1iqoA5 ILE 76 HG13 0.01 0.07 -0.21 -0.04 1.21 1.03 1iqoA5 ILE 76 HG23 0.02 0.02 0.02 -0.04 0.93 0.94 1iqoA5 ILE 76 HD13 0.00 -0.01 0.00 -0.04 0.88 0.83 1iqoA5 ASN 77 H 0.03 0.04 0.08 -0.55 8.53 8.13 1iqoA5 ASN 77 HA -0.01 -0.06 0.39 -0.75 4.76 4.32 1iqoA5 ASN 77 HB2 -0.03 -0.09 -0.30 -0.04 2.88 2.42 1iqoA5 ASN 77 HB3 -0.05 0.26 0.32 -0.04 2.79 3.27 1iqoA5 ASN 77 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.96 1iqoA5 ASN 77 HD22 -0.06 -0.04 -0.03 -0.04 7.74 7.58 1iqoA5 HIS 78 H 0.04 0.21 0.20 -0.55 8.41 8.31 1iqoA5 HIS 78 HA -0.06 0.02 0.37 -0.75 4.63 4.21 1iqoA5 HIS 78 HB2 0.03 0.06 -0.56 -0.04 3.26 2.75 1iqoA5 HIS 78 HB3 0.00 -0.07 -0.01 -0.04 3.20 3.08 1iqoA5 HIS 78 HD2 -0.45 -0.20 0.10 -0.04 6.97 6.37 1iqoA5 HIS 78 HE1 0.12 0.25 0.12 -0.04 7.75 8.20 1iqoA5 THR 79 H 0.14 0.14 0.13 -0.55 8.28 8.15 1iqoA5 THR 79 HA 0.04 0.06 0.40 -0.75 4.39 4.13 1iqoA5 THR 79 HB 0.04 0.11 0.10 -0.04 4.32 4.53 1iqoA5 THR 79 HG23 0.04 -0.01 0.09 -0.04 1.22 1.30 1iqoA5 THR 80 H 0.02 0.21 0.14 -0.55 8.28 8.11 1iqoA5 THR 80 HA 0.01 0.10 0.39 -0.75 4.39 4.14 1iqoA5 THR 80 HB 0.01 0.03 0.14 -0.04 4.32 4.46 1iqoA5 THR 80 HG23 0.01 0.07 -0.20 -0.04 1.22 1.06 1iqoA5 LEU 81 H 0.01 0.10 -0.90 -0.55 8.37 7.04 1iqoA5 LEU 81 HA 0.01 -0.02 0.22 -0.75 4.35 3.80 1iqoA5 LEU 81 HB2 0.01 0.29 -0.06 -0.04 1.64 1.85 1iqoA5 LEU 81 HB3 0.01 0.03 0.16 -0.04 1.64 1.80 1iqoA5 LEU 81 HG 0.02 -0.15 -0.21 -0.04 1.64 1.26 1iqoA5 LEU 81 HD13 0.02 0.02 -0.06 -0.04 0.93 0.87 1iqoA5 LEU 81 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 1iqoA5 LYS 82 H 0.00 0.12 -0.51 -0.55 8.42 7.47 1iqoA5 LYS 82 HA 0.01 0.23 0.58 -0.75 4.32 4.38 1iqoA5 LYS 82 HB2 0.00 0.05 0.02 -0.04 1.87 1.90 1iqoA5 LYS 82 HB3 -0.00 -0.01 0.00 -0.04 1.79 1.74 1iqoA5 LYS 82 HG2 0.00 0.01 0.01 -0.04 1.46 1.44 1iqoA5 LYS 82 HG3 0.00 0.06 -0.01 -0.04 1.46 1.47 1iqoA5 LYS 82 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1iqoA5 LYS 82 HD3 -0.00 -0.02 -0.08 -0.04 1.68 1.54 1iqoA5 LYS 82 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1iqoA5 LYS 82 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1iqoA5 ILE 83 H -0.02 0.16 0.00 -0.55 8.25 7.85 1iqoA5 ILE 83 HA 0.00 0.14 0.35 -0.75 4.18 3.92 1iqoA5 ILE 83 HB -0.06 0.06 -0.04 -0.04 1.89 1.81 1iqoA5 ILE 83 HG12 -0.06 -0.02 0.00 -0.04 1.49 1.37 1iqoA5 ILE 83 HG13 -0.06 -0.05 -0.11 -0.04 1.21 0.95 1iqoA5 ILE 83 HG23 -0.06 0.03 -0.01 -0.04 0.93 0.85 1iqoA5 ILE 83 HD13 -0.24 0.02 -0.15 -0.04 0.88 0.47 1iqoA5 LEU 84 H 0.00 0.01 -0.52 -0.55 8.37 7.32 1iqoA5 LEU 84 HA 0.07 0.01 0.45 -0.75 4.35 4.12 1iqoA5 LEU 84 HB2 0.01 -0.10 -0.03 -0.04 1.64 1.48 1iqoA5 LEU 84 HB3 0.03 0.14 -0.08 -0.04 1.64 1.69 1iqoA5 LEU 84 HG 0.05 0.01 0.01 -0.04 1.64 1.67 1iqoA5 LEU 84 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 1iqoA5 LEU 84 HD23 0.04 0.02 0.02 -0.04 0.89 0.93 1iqoA5 GLU 85 H 0.02 0.12 -0.49 -0.55 8.60 7.70 1iqoA5 GLU 85 HA 0.01 0.15 0.44 -0.75 4.29 4.14 1iqoA5 GLU 85 HB2 0.01 0.12 0.19 -0.04 2.09 2.37 1iqoA5 GLU 85 HB3 0.01 0.04 0.16 -0.04 1.99 2.16 1iqoA5 GLU 85 HG2 0.01 -0.05 0.02 -0.04 2.34 2.27 1iqoA5 GLU 85 HG3 0.01 0.01 -0.05 -0.04 2.34 2.26 1iqoA5 GLY 86 H 0.03 0.24 -0.30 -0.55 8.43 7.85 1iqoA5 GLY 86 HA2 0.03 0.14 0.66 -0.51 4.01 4.33 1iqoA5 GLY 86 HA3 0.03 -0.06 0.24 -0.51 4.01 3.72 1iqoA5 HIS 87 H 0.11 0.31 -0.16 -0.55 8.41 8.13 1iqoA5 HIS 87 HA 0.01 0.12 0.82 -0.75 4.63 4.83 1iqoA5 HIS 87 HB2 -0.01 -0.07 0.03 -0.04 3.26 3.17 1iqoA5 HIS 87 HB3 -0.01 -0.01 0.13 -0.04 3.20 3.27 1iqoA5 HIS 87 HD2 -0.01 -0.03 -0.13 -0.04 6.97 6.77 1iqoA5 HIS 87 HE1 -0.01 -0.06 -0.05 -0.04 7.75 7.58 1iqoA5 LEU 88 H 0.07 0.05 0.11 -0.55 8.37 8.06 1iqoA5 LEU 88 HA -0.04 0.05 0.33 -0.75 4.35 3.94 1iqoA5 LEU 88 HB2 0.06 -0.17 0.21 -0.04 1.64 1.70 1iqoA5 LEU 88 HB3 0.02 0.05 0.11 -0.04 1.64 1.78 1iqoA5 LEU 88 HG 0.09 -0.04 0.06 -0.04 1.64 1.71 1iqoA5 LEU 88 HD13 0.09 0.01 0.06 -0.04 0.93 1.05 1iqoA5 LEU 88 HD23 0.17 -0.02 -0.00 -0.04 0.89 0.99