============================================================================= 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 -10.269 17.169 -0.465 -99.200 -91.000 PHE 10 1.000 7.196 2.259 -7.255 -99.200 -91.000 PHE 19 1.000 16.893 8.259 -2.271 -99.200 -91.000 PHE 22 1.000 9.476 2.910 0.297 -99.200 -91.000 TYR 25 0.840 10.208 -2.576 2.154 -99.200 -91.000 HIS 52 0.900 -4.901 -0.581 -0.944 -99.200 -91.000 PHE 55 1.000 5.217 -9.775 -5.533 -99.200 -91.000 TYR 59 0.840 -1.635 -5.626 -16.523 -99.200 -91.000 HIS 78 0.900 -7.596 -2.288 0.747 -99.200 -91.000 HIS 87 0.900 -7.999 -13.961 -5.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA2 LEU 1 HA 0.12 -0.12 0.24 -0.75 4.35 3.83 1iqoA2 LEU 1 HB2 0.05 -0.02 0.03 -0.04 1.64 1.66 1iqoA2 LEU 1 HB3 0.05 0.00 0.08 -0.04 1.64 1.72 1iqoA2 LEU 1 HG 0.05 0.01 0.14 -0.04 1.64 1.80 1iqoA2 LEU 1 HD13 0.04 -0.00 0.04 -0.04 0.93 0.96 1iqoA2 LEU 1 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 1iqoA2 PHE 2 H 0.35 0.08 0.08 -0.55 8.34 8.30 1iqoA2 PHE 2 HA -0.01 0.21 0.72 -0.75 4.62 4.80 1iqoA2 PHE 2 HB2 -0.01 -0.01 0.14 -0.04 3.15 3.24 1iqoA2 PHE 2 HB3 -0.00 0.07 -0.18 -0.04 3.06 2.90 1iqoA2 PHE 2 HD2 -0.01 -0.01 0.02 -0.04 7.28 7.24 1iqoA2 PHE 2 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.33 1iqoA2 PHE 2 HZ -0.00 0.01 -0.00 -0.04 7.32 7.28 1iqoA2 ILE 3 H -0.05 0.07 0.04 -0.55 8.25 7.76 1iqoA2 ILE 3 HA -0.44 0.07 0.57 -0.75 4.18 3.62 1iqoA2 ILE 3 HB -0.08 0.02 0.05 -0.04 1.89 1.84 1iqoA2 ILE 3 HG12 -0.03 -0.11 0.11 -0.04 1.49 1.41 1iqoA2 ILE 3 HG13 -0.04 0.08 0.04 -0.04 1.21 1.24 1iqoA2 ILE 3 HG23 -0.12 -0.01 -0.04 -0.04 0.93 0.71 1iqoA2 ILE 3 HD13 -0.19 0.03 -0.02 -0.04 0.88 0.66 1iqoA2 ALA 4 H -0.21 0.11 0.16 -0.55 8.40 7.90 1iqoA2 ALA 4 HA -0.08 0.21 0.91 -0.75 4.34 4.62 1iqoA2 ALA 4 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35 1iqoA2 THR 5 H -0.06 0.24 -0.07 -0.55 8.28 7.84 1iqoA2 THR 5 HA -0.08 0.30 0.91 -0.75 4.39 4.77 1iqoA2 THR 5 HB -0.05 0.03 0.06 -0.04 4.32 4.33 1iqoA2 THR 5 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.99 1iqoA2 LEU 6 H -0.08 0.37 -0.04 -0.55 8.37 8.08 1iqoA2 LEU 6 HA -0.05 0.07 0.52 -0.75 4.35 4.13 1iqoA2 LEU 6 HB2 -0.06 0.03 0.03 -0.04 1.64 1.60 1iqoA2 LEU 6 HB3 -0.07 -0.04 0.00 -0.04 1.64 1.49 1iqoA2 LEU 6 HG -0.04 -0.09 0.05 -0.04 1.64 1.52 1iqoA2 LEU 6 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.82 1iqoA2 LEU 6 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1iqoA2 LYS 7 H -0.04 0.12 0.05 -0.55 8.42 8.00 1iqoA2 LYS 7 HA -0.07 0.18 0.65 -0.75 4.32 4.32 1iqoA2 LYS 7 HB2 -0.03 -0.05 0.02 -0.04 1.87 1.78 1iqoA2 LYS 7 HB3 -0.04 0.14 -0.15 -0.04 1.79 1.70 1iqoA2 LYS 7 HG2 -0.02 -0.04 0.14 -0.04 1.46 1.49 1iqoA2 LYS 7 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 1iqoA2 LYS 7 HD2 -0.03 0.08 -0.20 -0.04 1.69 1.49 1iqoA2 LYS 7 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1iqoA2 LYS 7 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 1iqoA2 LYS 7 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1iqoA2 GLY 8 H -0.11 0.32 0.15 -0.55 8.43 8.24 1iqoA2 GLY 8 HA2 -0.01 0.04 0.52 -0.51 4.01 4.05 1iqoA2 GLY 8 HA3 -0.11 0.04 0.41 -0.51 4.01 3.84 1iqoA2 ILE 9 H 0.02 0.19 0.28 -0.55 8.25 8.19 1iqoA2 ILE 9 HA 0.01 0.04 0.55 -0.75 4.18 4.03 1iqoA2 ILE 9 HB -0.03 0.02 0.10 -0.04 1.89 1.94 1iqoA2 ILE 9 HG12 0.00 0.02 0.20 -0.04 1.49 1.68 1iqoA2 ILE 9 HG13 0.03 -0.01 0.21 -0.04 1.21 1.40 1iqoA2 ILE 9 HG23 -0.04 0.00 0.04 -0.04 0.93 0.89 1iqoA2 ILE 9 HD13 -0.04 -0.00 0.06 -0.04 0.88 0.86 1iqoA2 PHE 10 H 0.15 0.30 0.47 -0.55 8.34 8.70 1iqoA2 PHE 10 HA -0.01 0.05 0.56 -0.75 4.62 4.47 1iqoA2 PHE 10 HB2 -0.00 0.05 0.10 -0.04 3.15 3.26 1iqoA2 PHE 10 HB3 -0.01 -0.12 -0.01 -0.04 3.06 2.88 1iqoA2 PHE 10 HD2 0.02 -0.10 -0.14 -0.04 7.28 7.02 1iqoA2 PHE 10 HE2 0.09 -0.10 -0.01 -0.04 7.38 7.32 1iqoA2 PHE 10 HZ 0.07 -0.05 -0.05 -0.04 7.32 7.25 1iqoA2 THR 11 H -0.05 0.18 0.27 -0.55 8.28 8.14 1iqoA2 THR 11 HA -0.02 0.02 0.99 -0.75 4.39 4.63 1iqoA2 THR 11 HB -0.04 0.04 0.05 -0.04 4.32 4.34 1iqoA2 THR 11 HG23 -0.03 0.07 -0.26 -0.04 1.22 0.95 1iqoA2 LEU 12 H -0.04 0.61 0.29 -0.55 8.37 8.69 1iqoA2 LEU 12 HA -0.03 0.08 0.12 -0.75 4.35 3.77 1iqoA2 LEU 12 HB2 -0.03 -0.18 0.30 -0.04 1.64 1.69 1iqoA2 LEU 12 HB3 -0.03 0.30 0.11 -0.04 1.64 1.98 1iqoA2 LEU 12 HG -0.06 0.03 -0.15 -0.04 1.64 1.42 1iqoA2 LEU 12 HD13 -0.04 -0.00 0.05 -0.04 0.93 0.90 1iqoA2 LEU 12 HD23 -0.04 0.02 -0.25 -0.04 0.89 0.58 1iqoA2 LYS 13 H -0.03 0.23 0.20 -0.55 8.42 8.26 1iqoA2 LYS 13 HA -0.04 0.05 0.44 -0.75 4.32 4.01 1iqoA2 LYS 13 HB2 -0.03 0.01 0.12 -0.04 1.87 1.92 1iqoA2 LYS 13 HB3 -0.04 -0.00 0.07 -0.04 1.79 1.77 1iqoA2 LYS 13 HG2 -0.01 0.29 0.07 -0.04 1.46 1.77 1iqoA2 LYS 13 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.39 1iqoA2 LYS 13 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1iqoA2 LYS 13 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 1iqoA2 LYS 13 HE2 0.01 -0.13 0.02 -0.04 2.99 2.84 1iqoA2 LYS 13 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.84 1iqoA2 ASP 14 H -0.07 0.09 -0.22 -0.55 8.40 7.66 1iqoA2 ASP 14 HA -0.09 0.12 0.55 -0.75 4.63 4.45 1iqoA2 ASP 14 HB2 -0.06 -0.04 0.06 -0.04 2.71 2.64 1iqoA2 ASP 14 HB3 -0.07 0.03 0.08 -0.04 2.70 2.69 1iqoA2 LEU 15 H -0.16 0.22 -0.78 -0.55 8.37 7.11 1iqoA2 LEU 15 HA -0.33 -0.03 0.52 -0.75 4.35 3.75 1iqoA2 LEU 15 HB2 -0.20 -0.31 0.12 -0.04 1.64 1.21 1iqoA2 LEU 15 HB3 -0.13 0.49 -0.21 -0.04 1.64 1.74 1iqoA2 LEU 15 HG -0.56 -0.13 -0.37 -0.04 1.64 0.55 1iqoA2 LEU 15 HD13 0.17 -0.04 -0.24 -0.04 0.93 0.79 1iqoA2 LEU 15 HD23 -0.12 0.01 -0.13 -0.04 0.89 0.61 1iqoA2 PRO 16 HA -0.42 0.06 0.38 -0.51 4.44 3.95 1iqoA2 PRO 16 HB2 -0.08 -0.01 -0.16 -0.04 2.28 1.99 1iqoA2 PRO 16 HB3 -0.00 -0.15 -0.03 -0.04 2.02 1.79 1iqoA2 PRO 16 HG2 -0.10 0.10 -0.05 -0.04 2.03 1.94 1iqoA2 PRO 16 HG3 -0.10 -0.15 -0.01 -0.04 2.03 1.74 1iqoA2 PRO 16 HD2 -0.17 0.13 -0.35 -0.04 3.68 3.24 1iqoA2 PRO 16 HD3 -0.20 0.10 -0.23 -0.04 3.65 3.28 1iqoA2 GLU 17 H -0.45 0.59 -0.46 -0.55 8.60 7.73 1iqoA2 GLU 17 HA -0.05 0.07 0.41 -0.75 4.29 3.97 1iqoA2 GLU 17 HB2 -0.08 0.10 0.06 -0.04 2.09 2.13 1iqoA2 GLU 17 HB3 0.04 -0.02 0.20 -0.04 1.99 2.16 1iqoA2 GLU 17 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1iqoA2 GLU 17 HG3 0.00 0.00 -0.05 -0.04 2.34 2.25 1iqoA2 GLU 18 H 0.03 0.34 0.23 -0.55 8.60 8.65 1iqoA2 GLU 18 HA 0.07 0.06 0.38 -0.75 4.29 4.05 1iqoA2 GLU 18 HB2 0.15 0.16 -0.40 -0.04 2.09 1.96 1iqoA2 GLU 18 HB3 0.12 -0.07 -0.17 -0.04 1.99 1.83 1iqoA2 GLU 18 HG2 0.05 -0.00 0.11 -0.04 2.34 2.45 1iqoA2 GLU 18 HG3 0.06 0.03 0.09 -0.04 2.34 2.48 1iqoA2 PHE 19 H 0.10 0.24 0.06 -0.55 8.34 8.19 1iqoA2 PHE 19 HA -0.00 0.11 0.54 -0.75 4.62 4.51 1iqoA2 PHE 19 HB2 -0.01 0.18 -0.03 -0.04 3.15 3.24 1iqoA2 PHE 19 HB3 -0.01 -0.12 0.02 -0.04 3.06 2.92 1iqoA2 PHE 19 HD2 0.00 -0.00 0.01 -0.04 7.28 7.25 1iqoA2 PHE 19 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.31 1iqoA2 PHE 19 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.25 1iqoA2 ARG 20 H -0.00 0.17 0.17 -0.55 8.46 8.25 1iqoA2 ARG 20 HA -0.23 0.21 0.69 -0.75 4.34 4.26 1iqoA2 ARG 20 HB2 -1.24 -0.07 -0.14 -0.04 1.90 0.41 1iqoA2 ARG 20 HB3 -0.30 0.06 -0.02 -0.04 1.80 1.50 1iqoA2 ARG 20 HG2 -0.30 0.06 0.19 -0.04 1.67 1.58 1iqoA2 ARG 20 HG3 -0.71 0.00 -0.09 -0.04 1.67 0.84 1iqoA2 ARG 20 HD2 -0.16 -0.00 0.05 -0.04 3.22 3.07 1iqoA2 ARG 20 HD3 -0.19 -0.01 0.02 -0.04 3.22 3.00 1iqoA2 PRO 21 HA -0.01 -0.00 0.37 -0.51 4.44 4.28 1iqoA2 PRO 21 HB2 0.01 0.04 0.18 -0.04 2.28 2.47 1iqoA2 PRO 21 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1iqoA2 PRO 21 HG2 -0.04 0.05 0.09 -0.04 2.03 2.09 1iqoA2 PRO 21 HG3 -0.05 0.10 0.12 -0.04 2.03 2.16 1iqoA2 PRO 21 HD2 -0.12 0.12 0.18 -0.04 3.68 3.82 1iqoA2 PRO 21 HD3 -0.11 0.18 0.21 -0.04 3.65 3.89 1iqoA2 PHE 22 H 0.19 0.12 0.32 -0.55 8.34 8.43 1iqoA2 PHE 22 HA 0.15 0.22 0.66 -0.75 4.62 4.90 1iqoA2 PHE 22 HB2 0.17 0.13 0.14 -0.04 3.15 3.54 1iqoA2 PHE 22 HB3 0.20 -0.17 0.22 -0.04 3.06 3.28 1iqoA2 PHE 22 HD2 0.20 0.00 -0.00 -0.04 7.28 7.44 1iqoA2 PHE 22 HE2 0.13 0.02 -0.05 -0.04 7.38 7.44 1iqoA2 PHE 22 HZ 0.14 0.03 -0.05 -0.04 7.32 7.39 1iqoA2 VAL 23 H 0.18 0.19 0.09 -0.55 8.24 8.15 1iqoA2 VAL 23 HA -0.99 0.14 0.36 -0.75 4.13 2.89 1iqoA2 VAL 23 HB -0.17 0.01 0.02 -0.04 2.12 1.94 1iqoA2 VAL 23 HG13 0.05 0.02 -0.01 -0.04 0.97 0.99 1iqoA2 VAL 23 HG23 0.18 0.02 -0.16 -0.04 0.95 0.95 1iqoA2 ASP 24 H -0.07 0.02 -0.84 -0.55 8.40 6.97 1iqoA2 ASP 24 HA -0.06 0.05 0.19 -0.75 4.63 4.05 1iqoA2 ASP 24 HB2 -0.02 -0.12 -0.10 -0.04 2.71 2.43 1iqoA2 ASP 24 HB3 0.00 0.16 -0.21 -0.04 2.70 2.62 1iqoA2 TYR 25 H -0.18 0.42 -0.66 -0.55 8.29 7.32 1iqoA2 TYR 25 HA -0.02 0.09 0.24 -0.75 4.56 4.11 1iqoA2 TYR 25 HB2 -0.04 0.01 0.01 -0.04 3.06 3.01 1iqoA2 TYR 25 HB3 -0.04 0.08 0.05 -0.04 2.98 3.03 1iqoA2 TYR 25 HD2 -0.14 0.10 -0.26 -0.04 7.15 6.81 1iqoA2 TYR 25 HE2 -0.50 -0.02 -0.10 -0.04 6.85 6.19 1iqoA2 LYS 26 H -0.71 0.60 -0.17 -0.55 8.42 7.57 1iqoA2 LYS 26 HA 0.05 0.10 0.57 -0.75 4.32 4.28 1iqoA2 LYS 26 HB2 -0.42 -0.03 0.08 -0.04 1.87 1.46 1iqoA2 LYS 26 HB3 -0.21 0.04 0.01 -0.04 1.79 1.58 1iqoA2 LYS 26 HG2 -0.12 0.00 -0.05 -0.04 1.46 1.25 1iqoA2 LYS 26 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 1iqoA2 LYS 26 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1iqoA2 LYS 26 HD3 -0.02 -0.03 -0.08 -0.04 1.68 1.52 1iqoA2 LYS 26 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.91 1iqoA2 LYS 26 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 1iqoA2 ALA 27 H -0.11 0.24 -0.31 -0.55 8.40 7.67 1iqoA2 ALA 27 HA 0.01 0.10 0.45 -0.75 4.34 4.15 1iqoA2 ALA 27 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.37 1iqoA2 GLY 28 H -0.01 0.34 -0.49 -0.55 8.43 7.72 1iqoA2 GLY 28 HA2 0.00 0.02 0.64 -0.51 4.01 4.15 1iqoA2 GLY 28 HA3 0.01 0.01 0.22 -0.51 4.01 3.74 1iqoA2 LEU 29 H 0.01 0.21 -0.23 -0.55 8.37 7.81 1iqoA2 LEU 29 HA 0.06 0.07 0.45 -0.75 4.35 4.17 1iqoA2 LEU 29 HB2 0.03 -0.05 0.10 -0.04 1.64 1.68 1iqoA2 LEU 29 HB3 0.06 0.09 0.22 -0.04 1.64 1.97 1iqoA2 LEU 29 HG -0.00 -0.02 -0.21 -0.04 1.64 1.37 1iqoA2 LEU 29 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1iqoA2 LEU 29 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1iqoA2 GLU 30 H 0.00 -0.08 -0.82 -0.55 8.60 7.15 1iqoA2 GLU 30 HA 0.00 0.15 0.53 -0.75 4.29 4.22 1iqoA2 GLU 30 HB2 -0.00 0.00 -0.36 -0.04 2.09 1.69 1iqoA2 GLU 30 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.03 1iqoA2 GLU 30 HG2 -0.00 -0.02 0.00 -0.04 2.34 2.27 1iqoA2 GLU 30 HG3 -0.00 0.02 0.09 -0.04 2.34 2.41 1iqoA2 LYS 31 H 0.01 0.35 0.01 -0.55 8.42 8.23 1iqoA2 LYS 31 HA 0.00 -0.01 0.35 -0.75 4.32 3.91 1iqoA2 LYS 31 HB2 0.00 -0.03 0.18 -0.04 1.87 1.99 1iqoA2 LYS 31 HB3 0.00 0.00 -0.01 -0.04 1.79 1.74 1iqoA2 LYS 31 HG2 0.00 -0.04 -0.40 -0.04 1.46 0.98 1iqoA2 LYS 31 HG3 -0.00 0.20 0.13 -0.04 1.46 1.75 1iqoA2 LYS 31 HD2 0.00 -0.05 0.04 -0.04 1.69 1.65 1iqoA2 LYS 31 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 1iqoA2 LYS 31 HE2 0.00 -0.03 0.02 -0.04 2.99 2.93 1iqoA2 LYS 31 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1iqoA2 LYS 32 H 0.00 -0.04 -0.31 -0.55 8.42 7.51 1iqoA2 LYS 32 HA -0.00 0.14 0.42 -0.75 4.32 4.13 1iqoA2 LYS 32 HB2 -0.02 -0.15 -0.09 -0.04 1.87 1.57 1iqoA2 LYS 32 HB3 -0.01 0.37 0.06 -0.04 1.79 2.17 1iqoA2 LYS 32 HG2 -0.01 0.05 0.17 -0.04 1.46 1.63 1iqoA2 LYS 32 HG3 -0.02 -0.03 0.10 -0.04 1.46 1.47 1iqoA2 LYS 32 HD2 -0.07 -0.05 0.01 -0.04 1.69 1.53 1iqoA2 LYS 32 HD3 -0.07 -0.01 -0.06 -0.04 1.68 1.50 1iqoA2 LYS 32 HE2 -0.19 0.03 0.04 -0.04 2.99 2.82 1iqoA2 LYS 32 HE3 -0.02 0.04 0.07 -0.04 2.99 3.03 1iqoA2 LYS 33 H 0.01 -0.13 -0.77 -0.55 8.42 6.98 1iqoA2 LYS 33 HA 0.01 -0.07 0.30 -0.75 4.32 3.80 1iqoA2 LYS 33 HB2 0.02 0.17 0.29 -0.04 1.87 2.30 1iqoA2 LYS 33 HB3 0.01 -0.06 -0.00 -0.04 1.79 1.69 1iqoA2 LYS 33 HG2 0.01 0.02 -0.16 -0.04 1.46 1.28 1iqoA2 LYS 33 HG3 0.01 0.09 -0.59 -0.04 1.46 0.92 1iqoA2 LYS 33 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1iqoA2 LYS 33 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 1iqoA2 LYS 33 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1iqoA2 LYS 33 HE3 0.01 0.09 -0.03 -0.04 2.99 3.02 1iqoA2 LEU 34 H 0.01 0.12 0.07 -0.55 8.37 8.02 1iqoA2 LEU 34 HA 0.02 0.18 0.80 -0.75 4.35 4.59 1iqoA2 LEU 34 HB2 0.00 -0.02 0.17 -0.04 1.64 1.75 1iqoA2 LEU 34 HB3 -0.00 0.04 0.02 -0.04 1.64 1.66 1iqoA2 LEU 34 HG -0.00 0.02 -0.03 -0.04 1.64 1.58 1iqoA2 LEU 34 HD13 0.01 0.04 -0.27 -0.04 0.93 0.66 1iqoA2 LEU 34 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1iqoA2 SER 35 H 0.03 0.21 0.11 -0.55 8.46 8.27 1iqoA2 SER 35 HA 0.01 0.19 0.66 -0.75 4.49 4.60 1iqoA2 SER 35 HB2 0.04 0.15 0.11 -0.04 3.95 4.21 1iqoA2 SER 35 HB3 0.02 -0.27 0.10 -0.04 3.93 3.74 1iqoA2 ASP 36 H 0.00 0.10 0.24 -0.55 8.40 8.19 1iqoA2 ASP 36 HA -0.01 0.14 0.95 -0.75 4.63 4.95 1iqoA2 ASP 36 HB2 -0.01 0.04 0.06 -0.04 2.71 2.76 1iqoA2 ASP 36 HB3 -0.01 0.04 0.05 -0.04 2.70 2.74 1iqoA2 ASP 37 H -0.00 -0.05 0.19 -0.55 8.40 7.99 1iqoA2 ASP 37 HA -0.01 0.19 0.69 -0.75 4.63 4.74 1iqoA2 ASP 37 HB2 0.00 -0.06 0.14 -0.04 2.71 2.75 1iqoA2 ASP 37 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 1iqoA2 ASP 38 H -0.00 -0.17 -0.26 -0.55 8.40 7.42 1iqoA2 ASP 38 HA -0.06 0.19 0.39 -0.75 4.63 4.40 1iqoA2 ASP 38 HB2 0.01 -0.12 -0.07 -0.04 2.71 2.50 1iqoA2 ASP 38 HB3 -0.00 0.04 -0.17 -0.04 2.70 2.52 1iqoA2 GLU 39 H -0.22 0.36 0.24 -0.55 8.60 8.43 1iqoA2 GLU 39 HA -0.05 -0.08 0.72 -0.75 4.29 4.13 1iqoA2 GLU 39 HB2 -0.09 0.06 0.01 -0.04 2.09 2.04 1iqoA2 GLU 39 HB3 -0.06 0.04 0.04 -0.04 1.99 1.97 1iqoA2 GLU 39 HG2 -0.05 0.01 0.08 -0.04 2.34 2.33 1iqoA2 GLU 39 HG3 -0.04 -0.10 0.26 -0.04 2.34 2.42 1iqoA2 ILE 40 H 0.03 0.59 0.07 -0.55 8.25 8.39 1iqoA2 ILE 40 HA -0.05 -0.05 1.03 -0.75 4.18 4.35 1iqoA2 ILE 40 HB 0.23 -0.04 -0.07 -0.04 1.89 1.97 1iqoA2 ILE 40 HG12 0.04 -0.07 -0.52 -0.04 1.49 0.91 1iqoA2 ILE 40 HG13 0.11 -0.05 -0.23 -0.04 1.21 1.00 1iqoA2 ILE 40 HG23 0.10 0.03 -0.02 -0.04 0.93 1.00 1iqoA2 ILE 40 HD13 0.13 0.04 -0.18 -0.04 0.88 0.83 1iqoA2 ALA 41 H 0.03 0.61 0.31 -0.55 8.40 8.81 1iqoA2 ALA 41 HA -0.01 0.19 1.07 -0.75 4.34 4.84 1iqoA2 ALA 41 HB3 0.03 0.00 -0.03 -0.04 1.41 1.37 1iqoA2 ILE 42 H -0.16 0.48 0.19 -0.55 8.25 8.21 1iqoA2 ILE 42 HA -0.08 0.13 1.07 -0.75 4.18 4.54 1iqoA2 ILE 42 HB -0.49 0.01 0.25 -0.04 1.89 1.62 1iqoA2 ILE 42 HG12 -0.43 -0.03 -0.15 -0.04 1.49 0.84 1iqoA2 ILE 42 HG13 -0.83 -0.01 -0.02 -0.04 1.21 0.31 1iqoA2 ILE 42 HG23 -0.13 0.01 -0.06 -0.04 0.93 0.70 1iqoA2 ILE 42 HD13 -0.04 0.00 -0.09 -0.04 0.88 0.71 1iqoA2 ILE 43 H -0.06 0.33 0.27 -0.55 8.25 8.24 1iqoA2 ILE 43 HA -0.12 0.15 0.87 -0.75 4.18 4.32 1iqoA2 ILE 43 HB -0.42 0.00 0.05 -0.04 1.89 1.48 1iqoA2 ILE 43 HG12 0.03 -0.05 -0.15 -0.04 1.49 1.28 1iqoA2 ILE 43 HG13 0.08 0.02 -0.16 -0.04 1.21 1.11 1iqoA2 ILE 43 HG23 -0.15 0.05 0.00 -0.04 0.93 0.78 1iqoA2 ILE 43 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.60 1iqoA2 SER 44 H -0.14 0.61 0.26 -0.55 8.46 8.65 1iqoA2 SER 44 HA -0.16 0.02 0.88 -0.75 4.49 4.48 1iqoA2 SER 44 HB2 -0.08 0.01 -0.01 -0.04 3.95 3.82 1iqoA2 SER 44 HB3 -0.09 0.01 -0.01 -0.04 3.93 3.79 1iqoA2 ILE 45 H -0.12 0.17 0.08 -0.55 8.25 7.83 1iqoA2 ILE 45 HA -0.10 0.42 0.78 -0.75 4.18 4.52 1iqoA2 ILE 45 HB -0.10 -0.02 -0.04 -0.04 1.89 1.69 1iqoA2 ILE 45 HG12 -0.21 -0.15 -0.38 -0.04 1.49 0.72 1iqoA2 ILE 45 HG13 -0.13 -0.01 -0.09 -0.04 1.21 0.94 1iqoA2 ILE 45 HG23 -0.10 0.08 0.04 -0.04 0.93 0.91 1iqoA2 ILE 45 HD13 -0.13 0.07 -0.03 -0.04 0.88 0.75 1iqoA2 LYS 46 H -0.12 0.18 0.15 -0.55 8.42 8.08 1iqoA2 LYS 46 HA -0.07 0.02 0.54 -0.75 4.32 4.05 1iqoA2 LYS 46 HB2 -0.20 -0.01 0.22 -0.04 1.87 1.85 1iqoA2 LYS 46 HB3 -0.16 0.03 0.27 -0.04 1.79 1.89 1iqoA2 LYS 46 HG2 -0.16 0.04 0.09 -0.04 1.46 1.39 1iqoA2 LYS 46 HG3 -0.05 0.02 0.11 -0.04 1.46 1.50 1iqoA2 LYS 46 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 1iqoA2 LYS 46 HD3 -0.04 -0.10 0.07 -0.04 1.68 1.56 1iqoA2 LYS 46 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.91 1iqoA2 LYS 46 HE3 -0.16 0.01 0.08 -0.04 2.99 2.88 1iqoA2 GLY 47 H -0.05 0.69 0.32 -0.55 8.43 8.85 1iqoA2 GLY 47 HA2 -0.02 0.19 0.75 -0.51 4.01 4.42 1iqoA2 GLY 47 HA3 -0.03 0.18 0.33 -0.51 4.01 3.99 1iqoA2 THR 48 H -0.02 0.03 -0.23 -0.55 8.28 7.51 1iqoA2 THR 48 HA 0.00 -0.01 0.30 -0.75 4.39 3.93 1iqoA2 THR 48 HB 0.01 0.19 0.26 -0.04 4.32 4.73 1iqoA2 THR 48 HG23 0.01 -0.02 0.10 -0.04 1.22 1.27 1iqoA2 GLN 49 H -0.01 0.03 -0.51 -0.55 8.47 7.43 1iqoA2 GLN 49 HA -0.00 -0.01 0.35 -0.75 4.36 3.94 1iqoA2 GLN 49 HB2 0.01 0.24 0.11 -0.04 2.15 2.47 1iqoA2 GLN 49 HB3 0.01 0.06 -0.07 -0.04 2.02 1.97 1iqoA2 GLN 49 HG2 0.02 -0.01 0.06 -0.04 2.40 2.43 1iqoA2 GLN 49 HG3 0.01 -0.05 0.01 -0.04 2.39 2.32 1iqoA2 GLN 49 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1iqoA2 GLN 49 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 1iqoA2 SER 50 H -0.02 0.01 0.13 -0.55 8.46 8.04 1iqoA2 SER 50 HA -0.04 -0.02 0.41 -0.75 4.49 4.08 1iqoA2 SER 50 HB2 0.00 0.31 0.14 -0.04 3.95 4.37 1iqoA2 SER 50 HB3 -0.01 -0.11 0.18 -0.04 3.93 3.94 1iqoA2 ASN 51 H -0.07 0.10 0.17 -0.55 8.53 8.19 1iqoA2 ASN 51 HA -0.09 0.24 0.92 -0.75 4.76 5.08 1iqoA2 ASN 51 HB2 -0.20 -0.22 -0.02 -0.04 2.88 2.40 1iqoA2 ASN 51 HB3 -0.30 0.31 0.15 -0.04 2.79 2.91 1iqoA2 ASN 51 HD21 -0.28 0.05 -0.09 -0.04 7.03 6.67 1iqoA2 ASN 51 HD22 -0.14 0.00 -0.09 -0.04 7.74 7.47 1iqoA2 HIS 52 H -0.43 0.39 0.26 -0.55 8.41 8.09 1iqoA2 HIS 52 HA 0.02 0.13 0.71 -0.75 4.63 4.74 1iqoA2 HIS 52 HB2 0.11 -0.04 0.16 -0.04 3.26 3.44 1iqoA2 HIS 52 HB3 0.03 0.11 -0.11 -0.04 3.20 3.19 1iqoA2 HIS 52 HD2 0.01 -0.07 -0.45 -0.04 6.97 6.41 1iqoA2 HIS 52 HE1 -0.59 0.35 0.02 -0.04 7.75 7.49 1iqoA2 VAL 53 H 0.19 0.19 0.24 -0.55 8.24 8.31 1iqoA2 VAL 53 HA 0.09 0.17 1.15 -0.75 4.13 4.80 1iqoA2 VAL 53 HB 0.08 -0.02 0.05 -0.04 2.12 2.19 1iqoA2 VAL 53 HG13 0.04 0.03 0.00 -0.04 0.97 1.00 1iqoA2 VAL 53 HG23 0.05 -0.02 -0.14 -0.04 0.95 0.80 1iqoA2 LEU 54 H 0.09 0.78 0.42 -0.55 8.37 9.11 1iqoA2 LEU 54 HA 0.10 0.16 0.94 -0.75 4.35 4.80 1iqoA2 LEU 54 HB2 0.12 0.02 -0.05 -0.04 1.64 1.69 1iqoA2 LEU 54 HB3 0.08 -0.04 -0.11 -0.04 1.64 1.53 1iqoA2 LEU 54 HG 0.07 0.00 -0.06 -0.04 1.64 1.60 1iqoA2 LEU 54 HD13 0.06 -0.00 0.07 -0.04 0.93 1.02 1iqoA2 LEU 54 HD23 0.04 0.06 -0.12 -0.04 0.89 0.83 1iqoA2 PHE 55 H 0.19 0.19 0.13 -0.55 8.34 8.30 1iqoA2 PHE 55 HA 0.02 0.12 0.93 -0.75 4.62 4.94 1iqoA2 PHE 55 HB2 0.00 0.02 0.02 -0.04 3.15 3.15 1iqoA2 PHE 55 HB3 0.01 -0.01 0.19 -0.04 3.06 3.21 1iqoA2 PHE 55 HD2 0.00 -0.05 -0.05 -0.04 7.28 7.14 1iqoA2 PHE 55 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.24 1iqoA2 PHE 55 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 1iqoA2 LEU 56 H -0.25 0.24 0.18 -0.55 8.37 7.99 1iqoA2 LEU 56 HA -0.09 0.04 0.56 -0.75 4.35 4.12 1iqoA2 LEU 56 HB2 -0.13 0.06 -0.31 -0.04 1.64 1.22 1iqoA2 LEU 56 HB3 -0.04 -0.04 -0.13 -0.04 1.64 1.39 1iqoA2 LEU 56 HG -0.00 -0.07 -0.26 -0.04 1.64 1.26 1iqoA2 LEU 56 HD13 -0.01 0.00 -0.37 -0.04 0.93 0.51 1iqoA2 LEU 56 HD23 0.09 0.00 -0.13 -0.04 0.89 0.81 1iqoA2 SER 57 H -0.13 0.27 0.13 -0.55 8.46 8.20 1iqoA2 SER 57 HA -0.30 0.06 0.44 -0.75 4.49 3.93 1iqoA2 SER 57 HB2 0.07 0.02 0.02 -0.04 3.95 4.01 1iqoA2 SER 57 HB3 0.17 0.03 0.09 -0.04 3.93 4.17 1iqoA2 SER 58 H -0.02 0.09 -0.11 -0.55 8.46 7.88 1iqoA2 SER 58 HA 0.01 0.16 0.64 -0.75 4.49 4.54 1iqoA2 SER 58 HB2 0.00 0.06 -0.04 -0.04 3.95 3.93 1iqoA2 SER 58 HB3 0.01 0.08 -0.01 -0.04 3.93 3.97 1iqoA2 TYR 59 H 0.12 0.19 0.01 -0.55 8.29 8.05 1iqoA2 TYR 59 HA -0.02 -0.04 0.40 -0.75 4.56 4.15 1iqoA2 TYR 59 HB2 -0.03 -0.00 0.06 -0.04 3.06 3.05 1iqoA2 TYR 59 HB3 -0.02 0.04 0.08 -0.04 2.98 3.03 1iqoA2 TYR 59 HD2 -0.01 -0.04 -0.03 -0.04 7.15 7.04 1iqoA2 TYR 59 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.76 1iqoA2 ASN 60 H -0.71 0.02 0.13 -0.55 8.53 7.42 1iqoA2 ASN 60 HA -0.20 0.21 0.63 -0.75 4.76 4.64 1iqoA2 ASN 60 HB2 -0.34 -0.01 0.04 -0.04 2.88 2.52 1iqoA2 ASN 60 HB3 -0.18 -0.16 0.19 -0.04 2.79 2.60 1iqoA2 ASN 60 HD21 -0.09 0.00 -0.03 -0.04 7.03 6.87 1iqoA2 ASN 60 HD22 -0.06 0.06 -0.02 -0.04 7.74 7.67 1iqoA2 SER 61 H -0.18 -0.08 0.18 -0.55 8.46 7.83 1iqoA2 SER 61 HA -0.10 0.26 0.88 -0.75 4.49 4.77 1iqoA2 SER 61 HB2 -0.04 0.10 -0.11 -0.04 3.95 3.86 1iqoA2 SER 61 HB3 -0.05 -0.09 0.09 -0.04 3.93 3.84 1iqoA2 VAL 62 H -0.09 -0.04 0.20 -0.55 8.24 7.76 1iqoA2 VAL 62 HA -0.03 0.16 0.39 -0.75 4.13 3.90 1iqoA2 VAL 62 HB -0.03 -0.06 0.19 -0.04 2.12 2.18 1iqoA2 VAL 62 HG13 -0.03 0.05 0.11 -0.04 0.97 1.05 1iqoA2 VAL 62 HG23 -0.07 -0.00 0.03 -0.04 0.95 0.87 1iqoA2 ASP 63 H -0.02 0.21 0.20 -0.55 8.40 8.24 1iqoA2 ASP 63 HA 0.00 0.17 0.43 -0.75 4.63 4.49 1iqoA2 ASP 63 HB2 -0.00 0.06 0.17 -0.04 2.71 2.90 1iqoA2 ASP 63 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1iqoA2 GLU 64 H -0.03 0.05 -0.49 -0.55 8.60 7.58 1iqoA2 GLU 64 HA -0.01 0.06 0.32 -0.75 4.29 3.91 1iqoA2 GLU 64 HB2 -0.04 0.02 0.06 -0.04 2.09 2.08 1iqoA2 GLU 64 HB3 -0.06 0.02 -0.07 -0.04 1.99 1.84 1iqoA2 GLU 64 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 1iqoA2 GLU 64 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 1iqoA2 ILE 65 H -0.06 0.49 -0.64 -0.55 8.25 7.49 1iqoA2 ILE 65 HA -0.05 0.01 0.31 -0.75 4.18 3.69 1iqoA2 ILE 65 HB 0.19 0.01 -0.08 -0.04 1.89 1.98 1iqoA2 ILE 65 HG12 0.04 0.20 -0.11 -0.04 1.49 1.58 1iqoA2 ILE 65 HG13 0.01 -0.17 0.01 -0.04 1.21 1.02 1iqoA2 ILE 65 HG23 -0.57 -0.02 -0.26 -0.04 0.93 0.03 1iqoA2 ILE 65 HD13 0.15 -0.01 -0.15 -0.04 0.88 0.83 1iqoA2 ARG 66 H 0.03 0.41 -0.16 -0.55 8.46 8.19 1iqoA2 ARG 66 HA 0.06 0.09 0.56 -0.75 4.34 4.30 1iqoA2 ARG 66 HB2 0.04 0.01 0.06 -0.04 1.90 1.97 1iqoA2 ARG 66 HB3 0.05 0.02 0.10 -0.04 1.80 1.93 1iqoA2 ARG 66 HG2 0.02 0.21 0.15 -0.04 1.67 2.00 1iqoA2 ARG 66 HG3 0.02 -0.02 -0.24 -0.04 1.67 1.40 1iqoA2 ARG 66 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 1iqoA2 ARG 66 HD3 0.02 -0.03 0.05 -0.04 3.22 3.22 1iqoA2 LYS 67 H 0.02 0.28 -0.11 -0.55 8.42 8.05 1iqoA2 LYS 67 HA 0.02 0.06 0.34 -0.75 4.32 3.99 1iqoA2 LYS 67 HB2 0.01 -0.00 0.06 -0.04 1.87 1.90 1iqoA2 LYS 67 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 1iqoA2 LYS 67 HG2 0.01 0.01 -0.10 -0.04 1.46 1.35 1iqoA2 LYS 67 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1iqoA2 LYS 67 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 1iqoA2 LYS 67 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 1iqoA2 LYS 67 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1iqoA2 LYS 67 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1iqoA2 GLU 68 H 0.02 0.61 -0.12 -0.55 8.60 8.57 1iqoA2 GLU 68 HA 0.04 0.04 0.37 -0.75 4.29 3.98 1iqoA2 GLU 68 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 1iqoA2 GLU 68 HB3 0.05 0.03 0.03 -0.04 1.99 2.06 1iqoA2 GLU 68 HG2 0.06 0.01 -0.04 -0.04 2.34 2.33 1iqoA2 GLU 68 HG3 0.07 -0.02 -0.07 -0.04 2.34 2.28 1iqoA2 LEU 69 H 0.06 0.34 -0.22 -0.55 8.37 8.00 1iqoA2 LEU 69 HA 0.07 0.04 0.42 -0.75 4.35 4.13 1iqoA2 LEU 69 HB2 0.08 0.23 0.19 -0.04 1.64 2.11 1iqoA2 LEU 69 HB3 0.05 0.02 0.07 -0.04 1.64 1.74 1iqoA2 LEU 69 HG 0.05 -0.02 -0.06 -0.04 1.64 1.57 1iqoA2 LEU 69 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 1iqoA2 LEU 69 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 1iqoA2 GLU 70 H 0.04 0.69 0.07 -0.55 8.60 8.86 1iqoA2 GLU 70 HA 0.03 -0.00 0.34 -0.75 4.29 3.90 1iqoA2 GLU 70 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 1iqoA2 GLU 70 HB3 0.03 0.02 0.02 -0.04 1.99 2.01 1iqoA2 GLU 70 HG2 0.02 -0.01 -0.08 -0.04 2.34 2.23 1iqoA2 GLU 70 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 1iqoA2 GLU 71 H 0.04 0.38 -0.71 -0.55 8.60 7.77 1iqoA2 GLU 71 HA 0.04 -0.09 0.48 -0.75 4.29 3.97 1iqoA2 GLU 71 HB2 0.05 0.28 0.21 -0.04 2.09 2.60 1iqoA2 GLU 71 HB3 0.05 -0.10 -0.00 -0.04 1.99 1.90 1iqoA2 GLU 71 HG2 0.03 -0.11 0.07 -0.04 2.34 2.28 1iqoA2 GLU 71 HG3 0.03 0.15 0.06 -0.04 2.34 2.54 1iqoA2 ALA 72 H 0.08 0.45 -0.08 -0.55 8.40 8.30 1iqoA2 ALA 72 HA 0.17 0.02 0.47 -0.75 4.34 4.25 1iqoA2 ALA 72 HB3 0.15 -0.01 0.06 -0.04 1.41 1.57 1iqoA2 GLY 73 H 0.06 0.42 -0.28 -0.55 8.43 8.09 1iqoA2 GLY 73 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.78 1iqoA2 GLY 73 HA3 0.01 -0.02 0.25 -0.51 4.01 3.73 1iqoA2 ALA 74 H 0.02 0.25 -0.04 -0.55 8.40 8.08 1iqoA2 ALA 74 HA -0.00 0.18 0.32 -0.75 4.34 4.09 1iqoA2 ALA 74 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.33 1iqoA2 LYS 75 H 0.04 0.21 0.01 -0.55 8.42 8.12 1iqoA2 LYS 75 HA 0.02 0.14 0.85 -0.75 4.32 4.57 1iqoA2 LYS 75 HB2 0.03 0.24 0.19 -0.04 1.87 2.28 1iqoA2 LYS 75 HB3 0.03 -0.10 0.15 -0.04 1.79 1.83 1iqoA2 LYS 75 HG2 0.02 0.05 0.01 -0.04 1.46 1.49 1iqoA2 LYS 75 HG3 0.02 -0.02 -0.11 -0.04 1.46 1.31 1iqoA2 LYS 75 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 1iqoA2 LYS 75 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1iqoA2 LYS 75 HE2 0.02 0.00 -0.15 -0.04 2.99 2.82 1iqoA2 LYS 75 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.91 1iqoA2 ILE 76 H 0.05 0.25 0.29 -0.55 8.25 8.29 1iqoA2 ILE 76 HA 0.03 0.05 0.46 -0.75 4.18 3.96 1iqoA2 ILE 76 HB 0.06 0.03 -0.01 -0.04 1.89 1.94 1iqoA2 ILE 76 HG12 0.04 -0.01 0.17 -0.04 1.49 1.65 1iqoA2 ILE 76 HG13 0.04 -0.02 0.02 -0.04 1.21 1.20 1iqoA2 ILE 76 HG23 0.03 -0.03 0.06 -0.04 0.93 0.95 1iqoA2 ILE 76 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 1iqoA2 ASN 77 H 0.04 0.06 0.16 -0.55 8.53 8.24 1iqoA2 ASN 77 HA 0.06 0.11 0.36 -0.75 4.76 4.53 1iqoA2 ASN 77 HB2 0.03 -0.06 0.16 -0.04 2.88 2.96 1iqoA2 ASN 77 HB3 0.03 0.02 0.07 -0.04 2.79 2.86 1iqoA2 ASN 77 HD21 0.04 0.01 0.08 -0.04 7.03 7.12 1iqoA2 ASN 77 HD22 0.03 -0.03 0.06 -0.04 7.74 7.75 1iqoA2 HIS 78 H 0.08 -0.17 -0.51 -0.55 8.41 7.26 1iqoA2 HIS 78 HA -0.03 -0.13 0.22 -0.75 4.63 3.94 1iqoA2 HIS 78 HB2 0.05 0.13 -0.20 -0.04 3.26 3.20 1iqoA2 HIS 78 HB3 0.04 0.29 -0.02 -0.04 3.20 3.46 1iqoA2 HIS 78 HD2 -0.27 -0.01 0.03 -0.04 6.97 6.68 1iqoA2 HIS 78 HE1 -0.07 0.00 -0.01 -0.04 7.75 7.64 1iqoA2 THR 79 H -1.29 0.03 0.07 -0.55 8.28 6.54 1iqoA2 THR 79 HA -0.38 -0.14 0.42 -0.75 4.39 3.53 1iqoA2 THR 79 HB 0.01 0.03 -0.09 -0.04 4.32 4.23 1iqoA2 THR 79 HG23 0.02 0.05 -0.07 -0.04 1.22 1.18 1iqoA2 THR 80 H -0.13 0.03 0.15 -0.55 8.28 7.78 1iqoA2 THR 80 HA -0.05 0.18 0.36 -0.75 4.39 4.12 1iqoA2 THR 80 HB -0.05 0.39 0.29 -0.04 4.32 4.92 1iqoA2 THR 80 HG23 -0.09 -0.09 -0.28 -0.04 1.22 0.72 1iqoA2 LEU 81 H -0.11 0.06 0.16 -0.55 8.37 7.93 1iqoA2 LEU 81 HA -0.08 0.02 0.36 -0.75 4.35 3.89 1iqoA2 LEU 81 HB2 -0.04 0.18 -0.39 -0.04 1.64 1.35 1iqoA2 LEU 81 HB3 -0.04 0.07 0.18 -0.04 1.64 1.81 1iqoA2 LEU 81 HG -0.05 -0.06 0.02 -0.04 1.64 1.51 1iqoA2 LEU 81 HD13 -0.03 0.03 -0.01 -0.04 0.93 0.88 1iqoA2 LEU 81 HD23 -0.04 -0.01 0.08 -0.04 0.89 0.88 1iqoA2 LYS 82 H -0.06 -0.01 -0.63 -0.55 8.42 7.17 1iqoA2 LYS 82 HA -0.03 0.24 0.62 -0.75 4.32 4.40 1iqoA2 LYS 82 HB2 -0.03 0.10 -0.03 -0.04 1.87 1.88 1iqoA2 LYS 82 HB3 -0.02 -0.02 -0.05 -0.04 1.79 1.66 1iqoA2 LYS 82 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.34 1iqoA2 LYS 82 HG3 -0.01 0.05 -0.00 -0.04 1.46 1.46 1iqoA2 LYS 82 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1iqoA2 LYS 82 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 1iqoA2 LYS 82 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 1iqoA2 LYS 82 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 1iqoA2 ILE 83 H -0.06 0.04 -0.04 -0.55 8.25 7.64 1iqoA2 ILE 83 HA -0.02 0.16 0.33 -0.75 4.18 3.89 1iqoA2 ILE 83 HB -0.09 0.10 -0.05 -0.04 1.89 1.80 1iqoA2 ILE 83 HG12 -0.10 -0.07 -0.02 -0.04 1.49 1.26 1iqoA2 ILE 83 HG13 -0.13 -0.09 -0.08 -0.04 1.21 0.87 1iqoA2 ILE 83 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1iqoA2 ILE 83 HD13 -0.10 0.03 -0.08 -0.04 0.88 0.69 1iqoA2 LEU 84 H -0.12 -0.07 -0.55 -0.55 8.37 7.09 1iqoA2 LEU 84 HA -0.21 0.12 0.28 -0.75 4.35 3.79 1iqoA2 LEU 84 HB2 -0.08 -0.00 -0.01 -0.04 1.64 1.50 1iqoA2 LEU 84 HB3 -0.08 0.15 -0.05 -0.04 1.64 1.62 1iqoA2 LEU 84 HG -0.11 0.03 -0.04 -0.04 1.64 1.47 1iqoA2 LEU 84 HD13 -0.11 -0.04 0.01 -0.04 0.93 0.74 1iqoA2 LEU 84 HD23 -0.05 0.02 0.03 -0.04 0.89 0.84 1iqoA2 GLU 85 H -0.07 0.16 -0.34 -0.55 8.60 7.81 1iqoA2 GLU 85 HA -0.03 0.10 0.39 -0.75 4.29 3.99 1iqoA2 GLU 85 HB2 -0.03 0.15 0.22 -0.04 2.09 2.39 1iqoA2 GLU 85 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 1iqoA2 GLU 85 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1iqoA2 GLU 85 HG3 -0.02 0.00 0.11 -0.04 2.34 2.39 1iqoA2 GLY 86 H -0.06 0.11 -0.76 -0.55 8.43 7.18 1iqoA2 GLY 86 HA2 0.04 0.08 0.56 -0.51 4.01 4.18 1iqoA2 GLY 86 HA3 0.10 -0.04 0.23 -0.51 4.01 3.79 1iqoA2 HIS 87 H -0.18 0.30 -0.27 -0.55 8.41 7.72 1iqoA2 HIS 87 HA 0.00 0.06 0.39 -0.75 4.63 4.32 1iqoA2 HIS 87 HB2 0.00 -0.07 0.15 -0.04 3.26 3.30 1iqoA2 HIS 87 HB3 -0.00 0.16 -0.03 -0.04 3.20 3.28 1iqoA2 HIS 87 HD2 -0.01 -0.05 -0.21 -0.04 6.97 6.66 1iqoA2 HIS 87 HE1 -0.00 -0.06 -0.03 -0.04 7.75 7.62 1iqoA2 LEU 88 H -0.03 0.35 0.02 -0.55 8.37 8.17 1iqoA2 LEU 88 HA -0.00 0.08 0.32 -0.75 4.35 3.99 1iqoA2 LEU 88 HB2 -0.22 0.07 -0.36 -0.04 1.64 1.08 1iqoA2 LEU 88 HB3 -0.09 -0.10 0.10 -0.04 1.64 1.50 1iqoA2 LEU 88 HG -0.01 -0.02 0.09 -0.04 1.64 1.67 1iqoA2 LEU 88 HD13 0.02 0.06 0.15 -0.04 0.93 1.12 1iqoA2 LEU 88 HD23 -0.06 -0.03 -0.00 -0.04 0.89 0.75