============================================================================= 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 -11.670 15.960 -7.220 -99.200 -91.000 PHE 10 1.000 6.347 2.297 -7.634 -99.200 -91.000 PHE 19 1.000 16.706 10.329 -6.910 -99.200 -91.000 PHE 22 1.000 8.646 1.640 1.150 -99.200 -91.000 TYR 25 0.840 9.329 -4.121 2.087 -99.200 -91.000 HIS 52 0.900 -4.530 -0.857 -1.071 -99.200 -91.000 PHE 55 1.000 3.170 -10.617 -6.018 -99.200 -91.000 TYR 59 0.840 -2.550 -5.824 -14.951 -99.200 -91.000 HIS 78 0.900 -9.838 -1.363 2.272 -99.200 -91.000 HIS 87 0.900 -9.193 -12.498 -7.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA10 LEU 1 HA -0.04 -0.06 0.14 -0.75 4.35 3.64 1iqoA10 LEU 1 HB2 -0.60 0.05 0.04 -0.04 1.64 1.09 1iqoA10 LEU 1 HB3 -0.12 -0.02 0.02 -0.04 1.64 1.47 1iqoA10 LEU 1 HG -0.29 -0.02 -0.13 -0.04 1.64 1.16 1iqoA10 LEU 1 HD13 -0.26 0.01 -0.00 -0.04 0.93 0.63 1iqoA10 LEU 1 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.72 1iqoA10 PHE 2 H 0.07 0.08 0.05 -0.55 8.34 7.99 1iqoA10 PHE 2 HA 0.01 -0.06 0.34 -0.75 4.62 4.15 1iqoA10 PHE 2 HB2 0.01 -0.01 0.18 -0.04 3.15 3.29 1iqoA10 PHE 2 HB3 0.00 -0.07 0.04 -0.04 3.06 3.00 1iqoA10 PHE 2 HD2 0.01 -0.08 -0.05 -0.04 7.28 7.11 1iqoA10 PHE 2 HE2 0.01 -0.06 -0.01 -0.04 7.38 7.27 1iqoA10 PHE 2 HZ 0.00 -0.07 -0.01 -0.04 7.32 7.21 1iqoA10 ILE 3 H -0.04 -0.02 -0.20 -0.55 8.25 7.44 1iqoA10 ILE 3 HA -0.04 -0.09 0.31 -0.75 4.18 3.60 1iqoA10 ILE 3 HB 0.06 -0.07 -0.43 -0.04 1.89 1.41 1iqoA10 ILE 3 HG12 0.01 -0.06 0.01 -0.04 1.49 1.41 1iqoA10 ILE 3 HG13 0.03 0.01 -0.04 -0.04 1.21 1.17 1iqoA10 ILE 3 HG23 0.04 0.05 -0.09 -0.04 0.93 0.90 1iqoA10 ILE 3 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 1iqoA10 ALA 4 H -0.05 0.06 0.04 -0.55 8.40 7.91 1iqoA10 ALA 4 HA -0.14 0.23 0.76 -0.75 4.34 4.44 1iqoA10 ALA 4 HB3 -0.06 -0.02 0.02 -0.04 1.41 1.30 1iqoA10 THR 5 H -0.05 0.26 0.06 -0.55 8.28 8.00 1iqoA10 THR 5 HA 0.01 0.29 0.99 -0.75 4.39 4.93 1iqoA10 THR 5 HB 0.03 -0.00 0.05 -0.04 4.32 4.36 1iqoA10 THR 5 HG23 0.03 0.04 -0.15 -0.04 1.22 1.10 1iqoA10 LEU 6 H 0.00 0.26 0.11 -0.55 8.37 8.20 1iqoA10 LEU 6 HA 0.01 0.22 1.01 -0.75 4.35 4.84 1iqoA10 LEU 6 HB2 -0.00 -0.07 0.04 -0.04 1.64 1.56 1iqoA10 LEU 6 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 1iqoA10 LEU 6 HG -0.01 -0.00 -0.15 -0.04 1.64 1.43 1iqoA10 LEU 6 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1iqoA10 LEU 6 HD23 0.00 0.03 0.11 -0.04 0.89 0.99 1iqoA10 LYS 7 H 0.02 0.26 0.26 -0.55 8.42 8.40 1iqoA10 LYS 7 HA 0.02 0.20 1.02 -0.75 4.32 4.81 1iqoA10 LYS 7 HB2 0.03 -0.02 0.00 -0.04 1.87 1.83 1iqoA10 LYS 7 HB3 0.02 0.06 -0.06 -0.04 1.79 1.76 1iqoA10 LYS 7 HG2 0.03 0.07 -0.10 -0.04 1.46 1.42 1iqoA10 LYS 7 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 1iqoA10 LYS 7 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 1iqoA10 LYS 7 HD3 0.03 -0.05 -0.30 -0.04 1.68 1.32 1iqoA10 LYS 7 HE2 0.03 0.04 -0.08 -0.04 2.99 2.94 1iqoA10 LYS 7 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1iqoA10 GLY 8 H 0.08 0.61 0.31 -0.55 8.43 8.88 1iqoA10 GLY 8 HA2 0.07 0.19 0.98 -0.51 4.01 4.73 1iqoA10 GLY 8 HA3 0.30 0.01 0.37 -0.51 4.01 4.18 1iqoA10 ILE 9 H 0.00 0.21 0.07 -0.55 8.25 7.99 1iqoA10 ILE 9 HA 0.05 0.10 0.68 -0.75 4.18 4.26 1iqoA10 ILE 9 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 1iqoA10 ILE 9 HG12 -0.07 0.02 -0.08 -0.04 1.49 1.32 1iqoA10 ILE 9 HG13 -0.10 0.05 -0.04 -0.04 1.21 1.08 1iqoA10 ILE 9 HG23 -0.06 -0.00 0.14 -0.04 0.93 0.96 1iqoA10 ILE 9 HD13 -0.10 -0.01 -0.02 -0.04 0.88 0.70 1iqoA10 PHE 10 H 0.36 0.32 0.37 -0.55 8.34 8.84 1iqoA10 PHE 10 HA -0.00 0.09 0.59 -0.75 4.62 4.55 1iqoA10 PHE 10 HB2 0.02 0.14 0.08 -0.04 3.15 3.35 1iqoA10 PHE 10 HB3 0.03 -0.09 -0.04 -0.04 3.06 2.91 1iqoA10 PHE 10 HD2 0.03 0.05 -0.20 -0.04 7.28 7.12 1iqoA10 PHE 10 HE2 0.04 -0.06 -0.09 -0.04 7.38 7.24 1iqoA10 PHE 10 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 1iqoA10 THR 11 H 0.04 0.23 0.30 -0.55 8.28 8.30 1iqoA10 THR 11 HA 0.06 0.01 0.60 -0.75 4.39 4.31 1iqoA10 THR 11 HB -0.02 0.12 -0.17 -0.04 4.32 4.20 1iqoA10 THR 11 HG23 -0.03 -0.01 -0.06 -0.04 1.22 1.08 1iqoA10 LEU 12 H 0.04 0.52 0.16 -0.55 8.37 8.54 1iqoA10 LEU 12 HA 0.03 0.24 0.44 -0.75 4.35 4.31 1iqoA10 LEU 12 HB2 0.01 0.02 -0.17 -0.04 1.64 1.46 1iqoA10 LEU 12 HB3 0.02 -0.01 0.06 -0.04 1.64 1.67 1iqoA10 LEU 12 HG 0.02 0.17 0.33 -0.04 1.64 2.12 1iqoA10 LEU 12 HD13 0.01 0.00 0.06 -0.04 0.93 0.96 1iqoA10 LEU 12 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 1iqoA10 LYS 13 H 0.03 0.30 0.25 -0.55 8.42 8.44 1iqoA10 LYS 13 HA 0.05 0.05 0.33 -0.75 4.32 4.00 1iqoA10 LYS 13 HB2 0.03 -0.02 0.15 -0.04 1.87 1.99 1iqoA10 LYS 13 HB3 0.04 0.05 -0.01 -0.04 1.79 1.82 1iqoA10 LYS 13 HG2 0.03 0.20 -0.12 -0.04 1.46 1.54 1iqoA10 LYS 13 HG3 0.03 -0.07 -0.39 -0.04 1.46 0.99 1iqoA10 LYS 13 HD2 0.02 -0.11 -0.15 -0.04 1.69 1.42 1iqoA10 LYS 13 HD3 0.03 0.03 -0.10 -0.04 1.68 1.60 1iqoA10 LYS 13 HE2 0.05 0.00 0.09 -0.04 2.99 3.09 1iqoA10 LYS 13 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 1iqoA10 ASP 14 H 0.03 0.02 -0.52 -0.55 8.40 7.38 1iqoA10 ASP 14 HA 0.04 0.13 0.53 -0.75 4.63 4.57 1iqoA10 ASP 14 HB2 0.01 -0.06 0.02 -0.04 2.71 2.65 1iqoA10 ASP 14 HB3 0.00 0.04 -0.04 -0.04 2.70 2.67 1iqoA10 LEU 15 H 0.07 0.62 -0.46 -0.55 8.37 8.06 1iqoA10 LEU 15 HA -0.02 -0.00 0.44 -0.75 4.35 4.02 1iqoA10 LEU 15 HB2 0.34 -0.27 0.09 -0.04 1.64 1.76 1iqoA10 LEU 15 HB3 0.14 0.26 -0.13 -0.04 1.64 1.87 1iqoA10 LEU 15 HG 0.39 -0.05 -0.20 -0.04 1.64 1.75 1iqoA10 LEU 15 HD13 0.21 -0.05 -0.19 -0.04 0.93 0.85 1iqoA10 LEU 15 HD23 0.12 -0.02 -0.19 -0.04 0.89 0.75 1iqoA10 PRO 16 HA 0.40 -0.04 0.19 -0.51 4.44 4.47 1iqoA10 PRO 16 HB2 0.14 -0.02 -0.35 -0.04 2.28 2.00 1iqoA10 PRO 16 HB3 0.21 -0.08 -0.74 -0.04 2.02 1.36 1iqoA10 PRO 16 HG2 0.09 0.13 -0.10 -0.04 2.03 2.11 1iqoA10 PRO 16 HG3 0.12 -0.00 -0.00 -0.04 2.03 2.11 1iqoA10 PRO 16 HD2 0.10 0.08 -0.62 -0.04 3.68 3.20 1iqoA10 PRO 16 HD3 0.19 -0.08 -0.06 -0.04 3.65 3.66 1iqoA10 GLU 17 H -0.28 0.53 0.53 -0.55 8.60 8.83 1iqoA10 GLU 17 HA -0.10 0.10 0.38 -0.75 4.29 3.91 1iqoA10 GLU 17 HB2 -0.16 -0.03 0.18 -0.04 2.09 2.03 1iqoA10 GLU 17 HB3 -0.23 0.07 0.15 -0.04 1.99 1.94 1iqoA10 GLU 17 HG2 -0.59 0.02 0.11 -0.04 2.34 1.84 1iqoA10 GLU 17 HG3 -0.43 -0.10 0.14 -0.04 2.34 1.91 1iqoA10 GLU 18 H -0.05 0.76 0.20 -0.55 8.60 8.96 1iqoA10 GLU 18 HA -0.17 0.05 0.40 -0.75 4.29 3.81 1iqoA10 GLU 18 HB2 0.05 -0.06 -0.59 -0.04 2.09 1.44 1iqoA10 GLU 18 HB3 0.09 -0.05 -0.14 -0.04 1.99 1.85 1iqoA10 GLU 18 HG2 -0.05 0.09 0.23 -0.04 2.34 2.56 1iqoA10 GLU 18 HG3 0.03 -0.05 0.01 -0.04 2.34 2.29 1iqoA10 PHE 19 H 0.10 0.17 -0.09 -0.55 8.34 7.97 1iqoA10 PHE 19 HA 0.02 0.10 0.49 -0.75 4.62 4.48 1iqoA10 PHE 19 HB2 0.02 -0.06 -0.18 -0.04 3.15 2.89 1iqoA10 PHE 19 HB3 0.02 -0.02 0.09 -0.04 3.06 3.11 1iqoA10 PHE 19 HD2 0.01 -0.07 -0.01 -0.04 7.28 7.17 1iqoA10 PHE 19 HE2 0.00 -0.04 0.03 -0.04 7.38 7.32 1iqoA10 PHE 19 HZ 0.00 -0.04 0.03 -0.04 7.32 7.27 1iqoA10 ARG 20 H 0.25 0.13 0.12 -0.55 8.46 8.40 1iqoA10 ARG 20 HA 0.13 0.29 0.97 -0.75 4.34 4.97 1iqoA10 ARG 20 HB2 0.09 -0.05 0.04 -0.04 1.90 1.94 1iqoA10 ARG 20 HB3 0.10 0.03 -0.10 -0.04 1.80 1.79 1iqoA10 ARG 20 HG2 0.09 0.08 0.08 -0.04 1.67 1.87 1iqoA10 ARG 20 HG3 0.06 -0.02 -0.04 -0.04 1.67 1.63 1iqoA10 ARG 20 HD2 0.07 0.04 0.02 -0.04 3.22 3.32 1iqoA10 ARG 20 HD3 0.05 -0.01 0.00 -0.04 3.22 3.22 1iqoA10 PRO 21 HA 0.20 0.01 0.48 -0.51 4.44 4.62 1iqoA10 PRO 21 HB2 0.10 -0.20 -0.01 -0.04 2.28 2.14 1iqoA10 PRO 21 HB3 0.13 0.19 0.09 -0.04 2.02 2.39 1iqoA10 PRO 21 HG2 0.09 -0.03 0.15 -0.04 2.03 2.19 1iqoA10 PRO 21 HG3 0.08 0.14 0.12 -0.04 2.03 2.33 1iqoA10 PRO 21 HD2 0.10 0.09 0.23 -0.04 3.68 4.05 1iqoA10 PRO 21 HD3 0.10 0.27 0.24 -0.04 3.65 4.22 1iqoA10 PHE 22 H 0.22 0.18 0.19 -0.55 8.34 8.38 1iqoA10 PHE 22 HA 0.00 0.20 0.54 -0.75 4.62 4.61 1iqoA10 PHE 22 HB2 -0.02 0.09 0.07 -0.04 3.15 3.25 1iqoA10 PHE 22 HB3 -0.09 -0.05 0.09 -0.04 3.06 2.98 1iqoA10 PHE 22 HD2 -0.11 -0.00 -0.00 -0.04 7.28 7.13 1iqoA10 PHE 22 HE2 -0.16 0.03 -0.04 -0.04 7.38 7.16 1iqoA10 PHE 22 HZ -0.19 0.04 -0.04 -0.04 7.32 7.09 1iqoA10 VAL 23 H 0.02 0.10 -0.02 -0.55 8.24 7.79 1iqoA10 VAL 23 HA 0.09 0.16 0.44 -0.75 4.13 4.06 1iqoA10 VAL 23 HB -0.07 0.03 0.02 -0.04 2.12 2.06 1iqoA10 VAL 23 HG13 -0.14 0.03 -0.06 -0.04 0.97 0.75 1iqoA10 VAL 23 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.74 1iqoA10 ASP 24 H 0.08 0.11 -0.89 -0.55 8.40 7.14 1iqoA10 ASP 24 HA 0.01 0.04 0.24 -0.75 4.63 4.17 1iqoA10 ASP 24 HB2 0.08 0.18 -0.01 -0.04 2.71 2.93 1iqoA10 ASP 24 HB3 0.07 0.06 -0.12 -0.04 2.70 2.67 1iqoA10 TYR 25 H 0.26 0.29 -0.62 -0.55 8.29 7.67 1iqoA10 TYR 25 HA -0.05 0.07 0.29 -0.75 4.56 4.11 1iqoA10 TYR 25 HB2 -0.08 0.02 0.01 -0.04 3.06 2.98 1iqoA10 TYR 25 HB3 -0.10 0.08 0.06 -0.04 2.98 2.98 1iqoA10 TYR 25 HD2 -0.21 -0.02 -0.00 -0.04 7.15 6.88 1iqoA10 TYR 25 HE2 -0.28 -0.04 -0.03 -0.04 6.85 6.46 1iqoA10 LYS 26 H -0.60 0.51 -0.25 -0.55 8.42 7.53 1iqoA10 LYS 26 HA -0.66 0.05 0.41 -0.75 4.32 3.36 1iqoA10 LYS 26 HB2 -0.80 -0.05 0.10 -0.04 1.87 1.08 1iqoA10 LYS 26 HB3 -0.34 0.08 0.03 -0.04 1.79 1.51 1iqoA10 LYS 26 HG2 -0.33 0.02 -0.07 -0.04 1.46 1.04 1iqoA10 LYS 26 HG3 -0.41 0.00 0.05 -0.04 1.46 1.06 1iqoA10 LYS 26 HD2 -0.27 -0.01 -0.02 -0.04 1.69 1.35 1iqoA10 LYS 26 HD3 -0.24 -0.03 -0.04 -0.04 1.68 1.32 1iqoA10 LYS 26 HE2 -0.52 -0.03 -0.04 -0.04 2.99 2.36 1iqoA10 LYS 26 HE3 -0.47 0.01 -0.07 -0.04 2.99 2.42 1iqoA10 ALA 27 H -0.16 0.28 -0.46 -0.55 8.40 7.51 1iqoA10 ALA 27 HA -0.10 0.07 0.41 -0.75 4.34 3.96 1iqoA10 ALA 27 HB3 -0.04 0.02 0.07 -0.04 1.41 1.43 1iqoA10 GLY 28 H -0.10 0.37 -0.43 -0.55 8.43 7.73 1iqoA10 GLY 28 HA2 -0.05 -0.10 0.92 -0.51 4.01 4.28 1iqoA10 GLY 28 HA3 -0.03 0.04 0.31 -0.51 4.01 3.82 1iqoA10 LEU 29 H -0.14 0.29 -0.26 -0.55 8.37 7.71 1iqoA10 LEU 29 HA -0.05 0.10 0.58 -0.75 4.35 4.22 1iqoA10 LEU 29 HB2 -0.29 0.11 0.08 -0.04 1.64 1.50 1iqoA10 LEU 29 HB3 -0.19 0.03 0.03 -0.04 1.64 1.47 1iqoA10 LEU 29 HG -0.07 -0.00 0.10 -0.04 1.64 1.63 1iqoA10 LEU 29 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 1iqoA10 LEU 29 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.63 1iqoA10 GLU 30 H -0.07 -0.07 -0.44 -0.55 8.60 7.47 1iqoA10 GLU 30 HA -0.04 0.14 0.42 -0.75 4.29 4.06 1iqoA10 GLU 30 HB2 -0.07 0.09 -0.31 -0.04 2.09 1.76 1iqoA10 GLU 30 HB3 -0.07 -0.00 -0.01 -0.04 1.99 1.87 1iqoA10 GLU 30 HG2 -0.03 0.00 0.08 -0.04 2.34 2.35 1iqoA10 GLU 30 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.29 1iqoA10 LYS 31 H -0.04 0.20 -0.09 -0.55 8.42 7.95 1iqoA10 LYS 31 HA -0.02 -0.01 0.35 -0.75 4.32 3.88 1iqoA10 LYS 31 HB2 -0.02 0.21 0.13 -0.04 1.87 2.15 1iqoA10 LYS 31 HB3 -0.02 -0.02 0.17 -0.04 1.79 1.88 1iqoA10 LYS 31 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 1iqoA10 LYS 31 HG3 -0.02 -0.06 -0.41 -0.04 1.46 0.93 1iqoA10 LYS 31 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1iqoA10 LYS 31 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1iqoA10 LYS 31 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.87 1iqoA10 LYS 31 HE3 -0.02 0.12 -0.11 -0.04 2.99 2.94 1iqoA10 LYS 32 H -0.05 -0.06 -0.09 -0.55 8.42 7.66 1iqoA10 LYS 32 HA -0.03 0.16 0.72 -0.75 4.32 4.41 1iqoA10 LYS 32 HB2 -0.07 -0.05 -0.07 -0.04 1.87 1.65 1iqoA10 LYS 32 HB3 -0.08 0.20 0.04 -0.04 1.79 1.91 1iqoA10 LYS 32 HG2 -0.06 0.03 0.02 -0.04 1.46 1.41 1iqoA10 LYS 32 HG3 -0.04 -0.04 0.14 -0.04 1.46 1.47 1iqoA10 LYS 32 HD2 -0.07 -0.06 -0.00 -0.04 1.69 1.52 1iqoA10 LYS 32 HD3 -0.09 -0.00 -0.01 -0.04 1.68 1.54 1iqoA10 LYS 32 HE2 -0.16 0.10 0.01 -0.04 2.99 2.91 1iqoA10 LYS 32 HE3 -0.13 -0.05 -0.05 -0.04 2.99 2.72 1iqoA10 LYS 33 H -0.03 -0.18 0.06 -0.55 8.42 7.72 1iqoA10 LYS 33 HA -0.01 -0.05 0.28 -0.75 4.32 3.78 1iqoA10 LYS 33 HB2 -0.01 0.22 0.04 -0.04 1.87 2.08 1iqoA10 LYS 33 HB3 -0.00 -0.13 0.13 -0.04 1.79 1.75 1iqoA10 LYS 33 HG2 -0.01 -0.07 -0.25 -0.04 1.46 1.09 1iqoA10 LYS 33 HG3 -0.01 0.12 -0.41 -0.04 1.46 1.12 1iqoA10 LYS 33 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 1iqoA10 LYS 33 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.59 1iqoA10 LYS 33 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1iqoA10 LYS 33 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1iqoA10 LEU 34 H -0.00 0.12 0.11 -0.55 8.37 8.05 1iqoA10 LEU 34 HA -0.00 0.14 0.87 -0.75 4.35 4.60 1iqoA10 LEU 34 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.55 1iqoA10 LEU 34 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 1iqoA10 LEU 34 HG 0.01 -0.01 0.17 -0.04 1.64 1.77 1iqoA10 LEU 34 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1iqoA10 LEU 34 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1iqoA10 SER 35 H 0.01 0.22 0.11 -0.55 8.46 8.26 1iqoA10 SER 35 HA 0.01 0.17 0.87 -0.75 4.49 4.79 1iqoA10 SER 35 HB2 0.03 -0.07 -0.01 -0.04 3.95 3.86 1iqoA10 SER 35 HB3 0.02 0.03 0.03 -0.04 3.93 3.98 1iqoA10 ASP 36 H 0.02 0.28 0.19 -0.55 8.40 8.34 1iqoA10 ASP 36 HA 0.03 0.00 0.52 -0.75 4.63 4.42 1iqoA10 ASP 36 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 1iqoA10 ASP 36 HB3 0.02 0.06 0.14 -0.04 2.70 2.88 1iqoA10 ASP 37 H 0.03 0.05 -0.37 -0.55 8.40 7.56 1iqoA10 ASP 37 HA 0.03 0.20 0.79 -0.75 4.63 4.88 1iqoA10 ASP 37 HB2 0.02 -0.07 0.06 -0.04 2.71 2.68 1iqoA10 ASP 37 HB3 0.03 0.05 0.09 -0.04 2.70 2.83 1iqoA10 ASP 38 H 0.04 0.15 -0.58 -0.55 8.40 7.47 1iqoA10 ASP 38 HA 0.09 0.12 0.39 -0.75 4.63 4.48 1iqoA10 ASP 38 HB2 0.05 0.14 0.08 -0.04 2.71 2.94 1iqoA10 ASP 38 HB3 0.06 -0.06 -0.21 -0.04 2.70 2.45 1iqoA10 GLU 39 H 0.15 0.18 0.09 -0.55 8.60 8.47 1iqoA10 GLU 39 HA 0.06 0.01 0.62 -0.75 4.29 4.22 1iqoA10 GLU 39 HB2 -0.01 0.15 0.04 -0.04 2.09 2.23 1iqoA10 GLU 39 HB3 -0.04 -0.02 0.00 -0.04 1.99 1.90 1iqoA10 GLU 39 HG2 0.01 -0.05 0.27 -0.04 2.34 2.53 1iqoA10 GLU 39 HG3 0.02 0.10 -0.30 -0.04 2.34 2.12 1iqoA10 ILE 40 H 0.10 0.45 0.11 -0.55 8.25 8.36 1iqoA10 ILE 40 HA 0.11 0.12 0.84 -0.75 4.18 4.50 1iqoA10 ILE 40 HB 0.06 -0.08 -0.10 -0.04 1.89 1.73 1iqoA10 ILE 40 HG12 0.35 0.17 -0.08 -0.04 1.49 1.88 1iqoA10 ILE 40 HG13 0.15 -0.19 -0.68 -0.04 1.21 0.45 1iqoA10 ILE 40 HG23 0.07 0.03 -0.09 -0.04 0.93 0.90 1iqoA10 ILE 40 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 1iqoA10 ALA 41 H 0.07 0.63 0.36 -0.55 8.40 8.91 1iqoA10 ALA 41 HA 0.13 0.17 1.02 -0.75 4.34 4.91 1iqoA10 ALA 41 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1iqoA10 ILE 42 H 0.08 0.43 0.35 -0.55 8.25 8.56 1iqoA10 ILE 42 HA -0.09 0.35 1.10 -0.75 4.18 4.78 1iqoA10 ILE 42 HB -0.05 0.00 -0.13 -0.04 1.89 1.68 1iqoA10 ILE 42 HG12 0.08 -0.05 0.23 -0.04 1.49 1.71 1iqoA10 ILE 42 HG13 -0.06 0.02 -0.03 -0.04 1.21 1.09 1iqoA10 ILE 42 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.60 1iqoA10 ILE 42 HD13 -0.48 0.01 -0.04 -0.04 0.88 0.32 1iqoA10 ILE 43 H -0.37 0.46 0.26 -0.55 8.25 8.05 1iqoA10 ILE 43 HA -0.06 0.16 1.17 -0.75 4.18 4.70 1iqoA10 ILE 43 HB -0.29 0.06 0.19 -0.04 1.89 1.81 1iqoA10 ILE 43 HG12 -0.10 -0.03 -0.18 -0.04 1.49 1.14 1iqoA10 ILE 43 HG13 0.04 0.07 -0.07 -0.04 1.21 1.21 1iqoA10 ILE 43 HG23 0.03 0.04 -0.16 -0.04 0.93 0.80 1iqoA10 ILE 43 HD13 0.01 0.02 -0.25 -0.04 0.88 0.62 1iqoA10 SER 44 H -0.02 0.77 0.39 -0.55 8.46 9.05 1iqoA10 SER 44 HA -0.01 -0.09 0.92 -0.75 4.49 4.56 1iqoA10 SER 44 HB2 0.00 -0.14 0.10 -0.04 3.95 3.87 1iqoA10 SER 44 HB3 -0.01 0.03 0.01 -0.04 3.93 3.92 1iqoA10 ILE 45 H 0.04 -0.13 0.27 -0.55 8.25 7.88 1iqoA10 ILE 45 HA 0.03 0.42 0.79 -0.75 4.18 4.66 1iqoA10 ILE 45 HB 0.07 0.03 0.22 -0.04 1.89 2.16 1iqoA10 ILE 45 HG12 0.15 -0.03 -0.02 -0.04 1.49 1.55 1iqoA10 ILE 45 HG13 0.11 -0.19 -0.02 -0.04 1.21 1.08 1iqoA10 ILE 45 HG23 0.07 0.04 -0.21 -0.04 0.93 0.79 1iqoA10 ILE 45 HD13 0.22 0.07 0.04 -0.04 0.88 1.16 1iqoA10 LYS 46 H 0.02 0.06 0.15 -0.55 8.42 8.09 1iqoA10 LYS 46 HA 0.01 -0.02 0.35 -0.75 4.32 3.92 1iqoA10 LYS 46 HB2 0.00 -0.00 0.22 -0.04 1.87 2.05 1iqoA10 LYS 46 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 1iqoA10 LYS 46 HG2 0.01 0.01 -0.18 -0.04 1.46 1.25 1iqoA10 LYS 46 HG3 0.02 0.28 0.08 -0.04 1.46 1.80 1iqoA10 LYS 46 HD2 0.01 0.02 0.10 -0.04 1.69 1.77 1iqoA10 LYS 46 HD3 0.00 -0.03 0.10 -0.04 1.68 1.71 1iqoA10 LYS 46 HE2 -0.01 -0.12 0.05 -0.04 2.99 2.87 1iqoA10 LYS 46 HE3 0.01 0.05 0.03 -0.04 2.99 3.03 1iqoA10 GLY 47 H 0.05 -0.14 -0.41 -0.55 8.43 7.39 1iqoA10 GLY 47 HA2 0.05 0.23 0.44 -0.51 4.01 4.23 1iqoA10 GLY 47 HA3 0.07 0.04 0.33 -0.51 4.01 3.95 1iqoA10 THR 48 H 0.02 0.77 -0.29 -0.55 8.28 8.24 1iqoA10 THR 48 HA 0.01 0.02 0.25 -0.75 4.39 3.92 1iqoA10 THR 48 HB 0.01 0.00 0.22 -0.04 4.32 4.52 1iqoA10 THR 48 HG23 0.01 0.00 0.06 -0.04 1.22 1.26 1iqoA10 GLN 49 H 0.02 -0.21 -0.85 -0.55 8.47 6.88 1iqoA10 GLN 49 HA 0.01 0.17 0.69 -0.75 4.36 4.48 1iqoA10 GLN 49 HB2 0.02 -0.02 -0.03 -0.04 2.15 2.09 1iqoA10 GLN 49 HB3 0.02 0.05 -0.03 -0.04 2.02 2.02 1iqoA10 GLN 49 HG2 0.01 0.17 -0.23 -0.04 2.40 2.31 1iqoA10 GLN 49 HG3 0.00 -0.06 -0.02 -0.04 2.39 2.28 1iqoA10 GLN 49 HE21 0.01 0.00 -0.02 -0.04 6.97 6.93 1iqoA10 GLN 49 HE22 0.01 -0.04 0.03 -0.04 7.69 7.64 1iqoA10 SER 50 H 0.03 0.10 -0.01 -0.55 8.46 8.03 1iqoA10 SER 50 HA 0.01 -0.11 0.32 -0.75 4.49 3.96 1iqoA10 SER 50 HB2 -0.00 0.11 0.44 -0.04 3.95 4.46 1iqoA10 SER 50 HB3 0.01 0.03 -0.15 -0.04 3.93 3.78 1iqoA10 ASN 51 H 0.03 -0.18 0.21 -0.55 8.53 8.04 1iqoA10 ASN 51 HA 0.03 0.10 0.55 -0.75 4.76 4.69 1iqoA10 ASN 51 HB2 -0.10 0.01 -0.49 -0.04 2.88 2.27 1iqoA10 ASN 51 HB3 -0.02 -0.14 -0.14 -0.04 2.79 2.45 1iqoA10 ASN 51 HD21 -0.06 -0.07 -0.25 -0.04 7.03 6.61 1iqoA10 ASN 51 HD22 0.02 -0.03 -0.23 -0.04 7.74 7.46 1iqoA10 HIS 52 H -0.27 0.25 0.20 -0.55 8.41 8.05 1iqoA10 HIS 52 HA 0.01 0.12 0.72 -0.75 4.63 4.73 1iqoA10 HIS 52 HB2 -0.02 0.04 0.07 -0.04 3.26 3.31 1iqoA10 HIS 52 HB3 -0.04 0.04 -0.13 -0.04 3.20 3.03 1iqoA10 HIS 52 HD2 0.03 -0.09 -0.01 -0.04 6.97 6.85 1iqoA10 HIS 52 HE1 0.07 0.05 -0.07 -0.04 7.75 7.75 1iqoA10 VAL 53 H 0.09 0.14 0.15 -0.55 8.24 8.07 1iqoA10 VAL 53 HA 0.01 0.03 0.55 -0.75 4.13 3.97 1iqoA10 VAL 53 HB 0.05 0.02 0.10 -0.04 2.12 2.25 1iqoA10 VAL 53 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1iqoA10 VAL 53 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 1iqoA10 LEU 54 H 0.05 0.45 0.35 -0.55 8.37 8.68 1iqoA10 LEU 54 HA 0.15 0.14 0.98 -0.75 4.35 4.87 1iqoA10 LEU 54 HB2 0.12 0.02 -0.03 -0.04 1.64 1.72 1iqoA10 LEU 54 HB3 0.08 -0.08 0.19 -0.04 1.64 1.79 1iqoA10 LEU 54 HG 0.13 -0.03 -0.07 -0.04 1.64 1.62 1iqoA10 LEU 54 HD13 0.10 -0.02 -0.21 -0.04 0.93 0.76 1iqoA10 LEU 54 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 1iqoA10 PHE 55 H 0.22 0.18 0.10 -0.55 8.34 8.29 1iqoA10 PHE 55 HA 0.01 0.03 0.65 -0.75 4.62 4.56 1iqoA10 PHE 55 HB2 0.00 -0.02 0.08 -0.04 3.15 3.17 1iqoA10 PHE 55 HB3 0.02 0.01 0.13 -0.04 3.06 3.18 1iqoA10 PHE 55 HD2 0.01 -0.02 0.05 -0.04 7.28 7.27 1iqoA10 PHE 55 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.29 1iqoA10 PHE 55 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.25 1iqoA10 LEU 56 H -0.14 0.41 0.30 -0.55 8.37 8.39 1iqoA10 LEU 56 HA -0.16 0.11 0.90 -0.75 4.35 4.45 1iqoA10 LEU 56 HB2 -0.11 0.03 -0.06 -0.04 1.64 1.45 1iqoA10 LEU 56 HB3 -0.03 0.00 -0.10 -0.04 1.64 1.47 1iqoA10 LEU 56 HG -0.01 0.05 -0.18 -0.04 1.64 1.46 1iqoA10 LEU 56 HD13 -0.09 -0.03 -0.31 -0.04 0.93 0.47 1iqoA10 LEU 56 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1iqoA10 SER 57 H -0.26 0.17 0.11 -0.55 8.46 7.93 1iqoA10 SER 57 HA -0.43 0.12 0.52 -0.75 4.49 3.94 1iqoA10 SER 57 HB2 -0.19 0.04 0.09 -0.04 3.95 3.85 1iqoA10 SER 57 HB3 -0.09 -0.12 0.19 -0.04 3.93 3.87 1iqoA10 SER 58 H -0.04 0.09 0.12 -0.55 8.46 8.09 1iqoA10 SER 58 HA 0.02 0.29 0.86 -0.75 4.49 4.90 1iqoA10 SER 58 HB2 -0.02 -0.04 -0.02 -0.04 3.95 3.83 1iqoA10 SER 58 HB3 0.00 -0.05 0.06 -0.04 3.93 3.91 1iqoA10 TYR 59 H 0.08 0.21 -0.03 -0.55 8.29 7.99 1iqoA10 TYR 59 HA -0.01 -0.04 0.48 -0.75 4.56 4.23 1iqoA10 TYR 59 HB2 -0.02 0.10 -0.45 -0.04 3.06 2.64 1iqoA10 TYR 59 HB3 -0.01 0.03 0.12 -0.04 2.98 3.08 1iqoA10 TYR 59 HD2 -0.01 0.11 -0.00 -0.04 7.15 7.21 1iqoA10 TYR 59 HE2 0.00 0.03 -0.03 -0.04 6.85 6.81 1iqoA10 ASN 60 H -0.09 0.12 0.04 -0.55 8.53 8.06 1iqoA10 ASN 60 HA 0.03 0.31 0.85 -0.75 4.76 5.19 1iqoA10 ASN 60 HB2 -0.02 -0.05 0.07 -0.04 2.88 2.83 1iqoA10 ASN 60 HB3 -0.02 0.05 0.14 -0.04 2.79 2.91 1iqoA10 ASN 60 HD21 0.01 0.01 0.09 -0.04 7.03 7.10 1iqoA10 ASN 60 HD22 0.01 0.03 0.03 -0.04 7.74 7.76 1iqoA10 SER 61 H -0.05 0.10 -0.37 -0.55 8.46 7.59 1iqoA10 SER 61 HA -0.04 -0.01 0.27 -0.75 4.49 3.96 1iqoA10 SER 61 HB2 0.01 0.22 -0.25 -0.04 3.95 3.89 1iqoA10 SER 61 HB3 0.01 0.00 0.24 -0.04 3.93 4.14 1iqoA10 VAL 62 H -0.16 -0.02 -0.21 -0.55 8.24 7.31 1iqoA10 VAL 62 HA -0.05 0.32 0.59 -0.75 4.13 4.25 1iqoA10 VAL 62 HB -0.05 0.07 0.19 -0.04 2.12 2.29 1iqoA10 VAL 62 HG13 -0.05 0.05 -0.11 -0.04 0.97 0.82 1iqoA10 VAL 62 HG23 -0.12 -0.08 -0.08 -0.04 0.95 0.63 1iqoA10 ASP 63 H -0.07 0.14 -0.72 -0.55 8.40 7.20 1iqoA10 ASP 63 HA -0.03 0.06 0.34 -0.75 4.63 4.24 1iqoA10 ASP 63 HB2 -0.02 0.08 -0.18 -0.04 2.71 2.55 1iqoA10 ASP 63 HB3 -0.03 0.17 0.27 -0.04 2.70 3.07 1iqoA10 GLU 64 H -0.05 0.97 0.19 -0.55 8.60 9.17 1iqoA10 GLU 64 HA -0.03 0.07 0.34 -0.75 4.29 3.92 1iqoA10 GLU 64 HB2 -0.05 -0.04 -0.02 -0.04 2.09 1.94 1iqoA10 GLU 64 HB3 -0.01 0.05 0.04 -0.04 1.99 2.03 1iqoA10 GLU 64 HG2 -0.02 -0.02 0.11 -0.04 2.34 2.37 1iqoA10 GLU 64 HG3 -0.03 0.23 0.20 -0.04 2.34 2.69 1iqoA10 ILE 65 H -0.17 -0.02 -0.68 -0.55 8.25 6.83 1iqoA10 ILE 65 HA -0.13 0.18 0.41 -0.75 4.18 3.88 1iqoA10 ILE 65 HB -1.07 0.17 0.08 -0.04 1.89 1.03 1iqoA10 ILE 65 HG12 -0.94 0.17 -0.37 -0.04 1.49 0.31 1iqoA10 ILE 65 HG13 -1.45 -0.09 -0.04 -0.04 1.21 -0.41 1iqoA10 ILE 65 HG23 -0.29 -0.04 -0.06 -0.04 0.93 0.50 1iqoA10 ILE 65 HD13 -0.23 -0.04 -0.17 -0.04 0.88 0.39 1iqoA10 ARG 66 H -0.09 0.42 -0.36 -0.55 8.46 7.87 1iqoA10 ARG 66 HA 0.16 0.13 0.54 -0.75 4.34 4.42 1iqoA10 ARG 66 HB2 0.04 -0.08 0.09 -0.04 1.90 1.91 1iqoA10 ARG 66 HB3 0.01 0.06 0.24 -0.04 1.80 2.07 1iqoA10 ARG 66 HG2 0.06 -0.00 -0.24 -0.04 1.67 1.44 1iqoA10 ARG 66 HG3 0.08 0.02 -0.01 -0.04 1.67 1.72 1iqoA10 ARG 66 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 1iqoA10 ARG 66 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 1iqoA10 LYS 67 H 0.01 0.33 0.07 -0.55 8.42 8.27 1iqoA10 LYS 67 HA 0.02 0.05 0.32 -0.75 4.32 3.96 1iqoA10 LYS 67 HB2 0.00 0.04 0.00 -0.04 1.87 1.88 1iqoA10 LYS 67 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 1iqoA10 LYS 67 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.32 1iqoA10 LYS 67 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 1iqoA10 LYS 67 HD2 -0.01 0.04 -0.12 -0.04 1.69 1.57 1iqoA10 LYS 67 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 1iqoA10 LYS 67 HE2 -0.01 -0.07 -0.05 -0.04 2.99 2.82 1iqoA10 LYS 67 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1iqoA10 GLU 68 H 0.01 0.22 -0.63 -0.55 8.60 7.66 1iqoA10 GLU 68 HA -0.01 0.05 0.39 -0.75 4.29 3.96 1iqoA10 GLU 68 HB2 -0.01 0.10 0.12 -0.04 2.09 2.26 1iqoA10 GLU 68 HB3 0.02 -0.02 0.09 -0.04 1.99 2.03 1iqoA10 GLU 68 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.26 1iqoA10 GLU 68 HG3 -0.02 -0.00 -0.24 -0.04 2.34 2.04 1iqoA10 LEU 69 H 0.08 0.34 -0.19 -0.55 8.37 8.06 1iqoA10 LEU 69 HA 0.09 0.07 0.43 -0.75 4.35 4.19 1iqoA10 LEU 69 HB2 0.19 0.03 0.12 -0.04 1.64 1.94 1iqoA10 LEU 69 HB3 0.16 0.06 0.19 -0.04 1.64 2.01 1iqoA10 LEU 69 HG 0.08 -0.03 -0.26 -0.04 1.64 1.38 1iqoA10 LEU 69 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.90 1iqoA10 LEU 69 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 1iqoA10 GLU 70 H 0.07 0.70 -0.04 -0.55 8.60 8.79 1iqoA10 GLU 70 HA 0.06 0.03 0.31 -0.75 4.29 3.92 1iqoA10 GLU 70 HB2 0.04 -0.01 0.03 -0.04 2.09 2.11 1iqoA10 GLU 70 HB3 0.04 0.02 -0.07 -0.04 1.99 1.93 1iqoA10 GLU 70 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.35 1iqoA10 GLU 70 HG3 0.05 -0.08 -0.14 -0.04 2.34 2.13 1iqoA10 GLU 71 H 0.04 0.47 -0.32 -0.55 8.60 8.24 1iqoA10 GLU 71 HA 0.03 0.08 0.42 -0.75 4.29 4.06 1iqoA10 GLU 71 HB2 0.01 0.28 0.15 -0.04 2.09 2.48 1iqoA10 GLU 71 HB3 0.00 -0.05 -0.07 -0.04 1.99 1.83 1iqoA10 GLU 71 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 1iqoA10 GLU 71 HG3 0.01 -0.05 -0.01 -0.04 2.34 2.26 1iqoA10 ALA 72 H 0.04 0.44 -0.27 -0.55 8.40 8.07 1iqoA10 ALA 72 HA 0.04 -0.05 0.33 -0.75 4.34 3.91 1iqoA10 ALA 72 HB3 0.07 -0.03 0.12 -0.04 1.41 1.52 1iqoA10 GLY 73 H 0.10 0.27 -0.73 -0.55 8.43 7.52 1iqoA10 GLY 73 HA2 0.39 0.09 0.66 -0.51 4.01 4.64 1iqoA10 GLY 73 HA3 0.12 -0.01 0.21 -0.51 4.01 3.83 1iqoA10 ALA 74 H 0.08 0.29 -0.08 -0.55 8.40 8.14 1iqoA10 ALA 74 HA 0.08 0.16 0.76 -0.75 4.34 4.59 1iqoA10 ALA 74 HB3 0.05 -0.01 0.10 -0.04 1.41 1.50 1iqoA10 LYS 75 H 0.05 0.10 -0.67 -0.55 8.42 7.35 1iqoA10 LYS 75 HA -0.03 -0.01 0.44 -0.75 4.32 3.96 1iqoA10 LYS 75 HB2 -0.02 0.17 -0.03 -0.04 1.87 1.95 1iqoA10 LYS 75 HB3 -0.12 -0.04 -0.15 -0.04 1.79 1.44 1iqoA10 LYS 75 HG2 -0.07 -0.08 -0.10 -0.04 1.46 1.18 1iqoA10 LYS 75 HG3 -0.12 0.17 -0.22 -0.04 1.46 1.24 1iqoA10 LYS 75 HD2 -0.05 -0.02 0.08 -0.04 1.69 1.66 1iqoA10 LYS 75 HD3 -0.03 0.05 0.02 -0.04 1.68 1.68 1iqoA10 LYS 75 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.81 1iqoA10 LYS 75 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1iqoA10 ILE 76 H -0.07 0.11 0.11 -0.55 8.25 7.86 1iqoA10 ILE 76 HA -0.09 0.12 0.80 -0.75 4.18 4.26 1iqoA10 ILE 76 HB -0.04 -0.02 0.00 -0.04 1.89 1.79 1iqoA10 ILE 76 HG12 -0.05 0.03 0.23 -0.04 1.49 1.66 1iqoA10 ILE 76 HG13 -0.03 -0.02 0.05 -0.04 1.21 1.17 1iqoA10 ILE 76 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.85 1iqoA10 ILE 76 HD13 -0.02 0.01 0.07 -0.04 0.88 0.89 1iqoA10 ASN 77 H -0.15 0.14 0.07 -0.55 8.53 8.05 1iqoA10 ASN 77 HA -0.08 -0.06 0.42 -0.75 4.76 4.28 1iqoA10 ASN 77 HB2 -0.05 0.09 -0.37 -0.04 2.88 2.51 1iqoA10 ASN 77 HB3 -0.03 0.05 0.04 -0.04 2.79 2.81 1iqoA10 ASN 77 HD21 -0.00 0.07 0.04 -0.04 7.03 7.11 1iqoA10 ASN 77 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 1iqoA10 HIS 78 H 0.00 0.06 0.11 -0.55 8.41 8.03 1iqoA10 HIS 78 HA -0.03 0.16 0.60 -0.75 4.63 4.61 1iqoA10 HIS 78 HB2 -0.03 0.02 0.08 -0.04 3.26 3.30 1iqoA10 HIS 78 HB3 -0.05 -0.10 0.15 -0.04 3.20 3.16 1iqoA10 HIS 78 HD2 -0.12 -0.02 -0.03 -0.04 6.97 6.75 1iqoA10 HIS 78 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 1iqoA10 THR 79 H 0.10 0.04 0.14 -0.55 8.28 8.01 1iqoA10 THR 79 HA 0.03 0.33 0.85 -0.75 4.39 4.84 1iqoA10 THR 79 HB 0.02 0.18 0.04 -0.04 4.32 4.51 1iqoA10 THR 79 HG23 0.03 -0.07 0.04 -0.04 1.22 1.18 1iqoA10 THR 80 H 0.02 0.16 0.12 -0.55 8.28 8.03 1iqoA10 THR 80 HA 0.01 0.27 0.68 -0.75 4.39 4.60 1iqoA10 THR 80 HB 0.01 0.07 0.09 -0.04 4.32 4.45 1iqoA10 THR 80 HG23 0.01 -0.02 0.07 -0.04 1.22 1.24 1iqoA10 LEU 81 H 0.01 0.29 -0.64 -0.55 8.37 7.49 1iqoA10 LEU 81 HA 0.00 0.01 0.26 -0.75 4.35 3.87 1iqoA10 LEU 81 HB2 -0.01 0.03 -0.13 -0.04 1.64 1.49 1iqoA10 LEU 81 HB3 0.00 0.21 0.05 -0.04 1.64 1.86 1iqoA10 LEU 81 HG 0.01 -0.09 0.11 -0.04 1.64 1.62 1iqoA10 LEU 81 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1iqoA10 LEU 81 HD23 0.01 0.00 0.08 -0.04 0.89 0.94 1iqoA10 LYS 82 H 0.02 -0.07 -0.54 -0.55 8.42 7.27 1iqoA10 LYS 82 HA 0.02 0.25 0.57 -0.75 4.32 4.40 1iqoA10 LYS 82 HB2 0.02 0.10 0.01 -0.04 1.87 1.95 1iqoA10 LYS 82 HB3 0.02 -0.10 0.07 -0.04 1.79 1.73 1iqoA10 LYS 82 HG2 0.02 0.02 -0.06 -0.04 1.46 1.40 1iqoA10 LYS 82 HG3 0.02 -0.01 -0.15 -0.04 1.46 1.28 1iqoA10 LYS 82 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 1iqoA10 LYS 82 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 1iqoA10 LYS 82 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1iqoA10 LYS 82 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1iqoA10 ILE 83 H 0.03 0.05 0.00 -0.55 8.25 7.77 1iqoA10 ILE 83 HA 0.06 0.13 0.33 -0.75 4.18 3.94 1iqoA10 ILE 83 HB 0.01 0.11 0.00 -0.04 1.89 1.97 1iqoA10 ILE 83 HG12 0.02 0.06 0.01 -0.04 1.49 1.53 1iqoA10 ILE 83 HG13 0.03 -0.30 0.01 -0.04 1.21 0.90 1iqoA10 ILE 83 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 1iqoA10 ILE 83 HD13 0.02 0.06 -0.24 -0.04 0.88 0.68 1iqoA10 LEU 84 H 0.04 -0.04 -0.64 -0.55 8.37 7.17 1iqoA10 LEU 84 HA 0.08 0.15 0.34 -0.75 4.35 4.16 1iqoA10 LEU 84 HB2 0.03 0.03 -0.01 -0.04 1.64 1.64 1iqoA10 LEU 84 HB3 0.05 0.09 -0.06 -0.04 1.64 1.68 1iqoA10 LEU 84 HG 0.04 0.05 -0.05 -0.04 1.64 1.64 1iqoA10 LEU 84 HD13 0.00 -0.04 -0.03 -0.04 0.93 0.82 1iqoA10 LEU 84 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 1iqoA10 GLU 85 H 0.04 0.21 -0.24 -0.55 8.60 8.06 1iqoA10 GLU 85 HA 0.04 0.18 0.46 -0.75 4.29 4.22 1iqoA10 GLU 85 HB2 0.02 0.07 0.26 -0.04 2.09 2.40 1iqoA10 GLU 85 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 1iqoA10 GLU 85 HG2 0.02 -0.00 0.07 -0.04 2.34 2.39 1iqoA10 GLU 85 HG3 0.01 -0.03 0.07 -0.04 2.34 2.34 1iqoA10 GLY 86 H 0.06 0.28 -0.40 -0.55 8.43 7.82 1iqoA10 GLY 86 HA2 0.02 0.15 0.73 -0.51 4.01 4.40 1iqoA10 GLY 86 HA3 0.05 -0.03 0.25 -0.51 4.01 3.76 1iqoA10 HIS 87 H 0.13 0.32 -0.24 -0.55 8.41 8.08 1iqoA10 HIS 87 HA 0.02 0.14 0.86 -0.75 4.63 4.89 1iqoA10 HIS 87 HB2 0.02 0.03 0.08 -0.04 3.26 3.35 1iqoA10 HIS 87 HB3 0.03 -0.04 0.10 -0.04 3.20 3.25 1iqoA10 HIS 87 HD2 0.01 -0.01 0.09 -0.04 6.97 7.02 1iqoA10 HIS 87 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1iqoA10 LEU 88 H 0.06 0.17 -0.46 -0.55 8.37 7.60 1iqoA10 LEU 88 HA 0.08 0.07 0.39 -0.75 4.35 4.14 1iqoA10 LEU 88 HB2 0.12 -0.05 -0.26 -0.04 1.64 1.41 1iqoA10 LEU 88 HB3 0.11 0.06 0.06 -0.04 1.64 1.82 1iqoA10 LEU 88 HG 0.25 -0.05 0.06 -0.04 1.64 1.86 1iqoA10 LEU 88 HD13 0.10 0.02 0.12 -0.04 0.93 1.13 1iqoA10 LEU 88 HD23 0.19 -0.05 0.04 -0.04 0.89 1.03