============================================================================= 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 -10.709 15.629 -7.996 -99.200 -91.000 PHE 10 1.000 7.563 1.427 -7.347 -99.200 -91.000 PHE 19 1.000 14.704 11.213 -5.226 -99.200 -91.000 PHE 22 1.000 9.349 2.732 0.683 -99.200 -91.000 TYR 25 0.840 9.615 -3.371 2.335 -99.200 -91.000 HIS 52 0.900 -4.253 0.539 -0.903 -99.200 -91.000 PHE 55 1.000 4.854 -9.713 -5.778 -99.200 -91.000 TYR 59 0.840 -2.323 -5.340 -15.912 -99.200 -91.000 HIS 78 0.900 -7.818 -3.423 -0.440 -99.200 -91.000 HIS 87 0.900 -8.488 -14.013 -6.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iqoA7 LEU 1 HA 0.06 -0.05 0.12 -0.75 4.35 3.73 1iqoA7 LEU 1 HB2 0.10 -0.01 0.07 -0.04 1.64 1.75 1iqoA7 LEU 1 HB3 0.12 0.01 0.17 -0.04 1.64 1.89 1iqoA7 LEU 1 HG 0.05 -0.00 0.03 -0.04 1.64 1.68 1iqoA7 LEU 1 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 1iqoA7 LEU 1 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1iqoA7 PHE 2 H -0.17 0.05 0.07 -0.55 8.34 7.74 1iqoA7 PHE 2 HA 0.00 0.12 0.64 -0.75 4.62 4.63 1iqoA7 PHE 2 HB2 0.00 -0.03 0.01 -0.04 3.15 3.10 1iqoA7 PHE 2 HB3 0.00 0.11 -0.09 -0.04 3.06 3.04 1iqoA7 PHE 2 HD2 0.00 0.03 -0.16 -0.04 7.28 7.11 1iqoA7 PHE 2 HE2 0.00 -0.00 0.02 -0.04 7.38 7.35 1iqoA7 PHE 2 HZ 0.00 -0.04 0.05 -0.04 7.32 7.30 1iqoA7 ILE 3 H -1.46 0.22 0.21 -0.55 8.25 6.67 1iqoA7 ILE 3 HA -0.21 0.04 0.43 -0.75 4.18 3.69 1iqoA7 ILE 3 HB -0.03 0.27 0.04 -0.04 1.89 2.12 1iqoA7 ILE 3 HG12 -0.07 0.03 -0.24 -0.04 1.49 1.17 1iqoA7 ILE 3 HG13 -0.08 -0.15 0.16 -0.04 1.21 1.11 1iqoA7 ILE 3 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1iqoA7 ILE 3 HD13 0.00 0.01 0.02 -0.04 0.88 0.87 1iqoA7 ALA 4 H -0.15 0.15 0.14 -0.55 8.40 8.00 1iqoA7 ALA 4 HA -0.20 0.18 0.91 -0.75 4.34 4.48 1iqoA7 ALA 4 HB3 -0.09 -0.01 0.08 -0.04 1.41 1.36 1iqoA7 THR 5 H -0.07 0.25 0.05 -0.55 8.28 7.95 1iqoA7 THR 5 HA -0.00 0.30 0.89 -0.75 4.39 4.82 1iqoA7 THR 5 HB 0.03 0.01 0.02 -0.04 4.32 4.33 1iqoA7 THR 5 HG23 0.01 0.03 -0.11 -0.04 1.22 1.10 1iqoA7 LEU 6 H -0.00 0.49 0.19 -0.55 8.37 8.50 1iqoA7 LEU 6 HA 0.02 0.21 1.00 -0.75 4.35 4.81 1iqoA7 LEU 6 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.59 1iqoA7 LEU 6 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 1iqoA7 LEU 6 HG 0.00 0.09 -0.24 -0.04 1.64 1.46 1iqoA7 LEU 6 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.72 1iqoA7 LEU 6 HD23 0.00 0.01 -0.03 -0.04 0.89 0.82 1iqoA7 LYS 7 H 0.02 0.24 0.21 -0.55 8.42 8.33 1iqoA7 LYS 7 HA -0.00 0.17 1.05 -0.75 4.32 4.79 1iqoA7 LYS 7 HB2 0.03 -0.03 0.06 -0.04 1.87 1.89 1iqoA7 LYS 7 HB3 0.03 0.03 -0.00 -0.04 1.79 1.80 1iqoA7 LYS 7 HG2 0.03 -0.03 -0.11 -0.04 1.46 1.31 1iqoA7 LYS 7 HG3 0.01 0.18 -0.19 -0.04 1.46 1.43 1iqoA7 LYS 7 HD2 0.02 -0.05 -0.63 -0.04 1.69 0.99 1iqoA7 LYS 7 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.54 1iqoA7 LYS 7 HE2 0.04 0.04 -0.10 -0.04 2.99 2.92 1iqoA7 LYS 7 HE3 0.03 -0.04 -0.06 -0.04 2.99 2.88 1iqoA7 GLY 8 H 0.02 0.81 0.41 -0.55 8.43 9.12 1iqoA7 GLY 8 HA2 0.06 0.20 1.02 -0.51 4.01 4.78 1iqoA7 GLY 8 HA3 0.10 0.02 0.34 -0.51 4.01 3.96 1iqoA7 ILE 9 H 0.11 0.24 0.23 -0.55 8.25 8.28 1iqoA7 ILE 9 HA 0.14 0.17 1.05 -0.75 4.18 4.79 1iqoA7 ILE 9 HB 0.03 0.01 0.09 -0.04 1.89 1.98 1iqoA7 ILE 9 HG12 0.04 -0.05 -0.34 -0.04 1.49 1.10 1iqoA7 ILE 9 HG13 0.02 0.01 -0.09 -0.04 1.21 1.11 1iqoA7 ILE 9 HG23 0.04 -0.02 -0.07 -0.04 0.93 0.84 1iqoA7 ILE 9 HD13 0.07 0.02 -0.12 -0.04 0.88 0.81 1iqoA7 PHE 10 H 0.24 0.79 0.28 -0.55 8.34 9.10 1iqoA7 PHE 10 HA 0.01 0.28 0.98 -0.75 4.62 5.14 1iqoA7 PHE 10 HB2 0.02 0.07 0.06 -0.04 3.15 3.26 1iqoA7 PHE 10 HB3 0.03 -0.10 0.13 -0.04 3.06 3.08 1iqoA7 PHE 10 HD2 0.05 -0.09 -0.53 -0.04 7.28 6.67 1iqoA7 PHE 10 HE2 0.07 -0.09 -0.11 -0.04 7.38 7.21 1iqoA7 PHE 10 HZ 0.05 -0.08 -0.02 -0.04 7.32 7.23 1iqoA7 THR 11 H 0.00 0.13 -0.13 -0.55 8.28 7.74 1iqoA7 THR 11 HA 0.02 0.03 0.56 -0.75 4.39 4.24 1iqoA7 THR 11 HB -0.02 0.01 0.09 -0.04 4.32 4.36 1iqoA7 THR 11 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.13 1iqoA7 LEU 12 H 0.01 0.16 0.19 -0.55 8.37 8.19 1iqoA7 LEU 12 HA 0.02 0.27 0.49 -0.75 4.35 4.37 1iqoA7 LEU 12 HB2 -0.01 0.12 -0.08 -0.04 1.64 1.63 1iqoA7 LEU 12 HB3 0.00 -0.03 0.12 -0.04 1.64 1.69 1iqoA7 LEU 12 HG -0.01 -0.02 -0.03 -0.04 1.64 1.55 1iqoA7 LEU 12 HD13 -0.00 0.04 0.10 -0.04 0.93 1.03 1iqoA7 LEU 12 HD23 -0.02 0.02 -0.26 -0.04 0.89 0.58 1iqoA7 LYS 13 H 0.03 0.28 0.27 -0.55 8.42 8.45 1iqoA7 LYS 13 HA 0.06 0.05 0.31 -0.75 4.32 3.99 1iqoA7 LYS 13 HB2 0.03 -0.06 0.14 -0.04 1.87 1.94 1iqoA7 LYS 13 HB3 0.04 0.05 0.06 -0.04 1.79 1.90 1iqoA7 LYS 13 HG2 0.04 -0.07 -0.50 -0.04 1.46 0.89 1iqoA7 LYS 13 HG3 0.04 0.01 -0.11 -0.04 1.46 1.35 1iqoA7 LYS 13 HD2 0.05 -0.01 -0.16 -0.04 1.69 1.53 1iqoA7 LYS 13 HD3 0.07 0.07 -0.28 -0.04 1.68 1.50 1iqoA7 LYS 13 HE2 0.05 -0.07 -0.49 -0.04 2.99 2.45 1iqoA7 LYS 13 HE3 0.06 -0.03 -0.11 -0.04 2.99 2.86 1iqoA7 ASP 14 H 0.10 -0.05 -0.27 -0.55 8.40 7.63 1iqoA7 ASP 14 HA 0.22 0.24 0.18 -0.75 4.63 4.51 1iqoA7 ASP 14 HB2 0.42 -0.08 -0.01 -0.04 2.71 3.00 1iqoA7 ASP 14 HB3 0.19 -0.01 -0.02 -0.04 2.70 2.82 1iqoA7 LEU 15 H -0.01 0.60 -0.17 -0.55 8.37 8.24 1iqoA7 LEU 15 HA -0.04 0.07 0.42 -0.75 4.35 4.05 1iqoA7 LEU 15 HB2 -0.08 0.09 0.07 -0.04 1.64 1.68 1iqoA7 LEU 15 HB3 -0.20 -0.07 0.16 -0.04 1.64 1.48 1iqoA7 LEU 15 HG -0.18 -0.10 -0.35 -0.04 1.64 0.96 1iqoA7 LEU 15 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.78 1iqoA7 LEU 15 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 1iqoA7 PRO 16 HA -0.00 0.01 0.45 -0.51 4.44 4.38 1iqoA7 PRO 16 HB2 0.15 -0.04 -0.22 -0.04 2.28 2.13 1iqoA7 PRO 16 HB3 0.28 -0.27 0.00 -0.04 2.02 1.99 1iqoA7 PRO 16 HG2 0.05 0.21 -0.14 -0.04 2.03 2.11 1iqoA7 PRO 16 HG3 0.12 -0.06 -0.21 -0.04 2.03 1.84 1iqoA7 PRO 16 HD2 -0.01 0.11 0.10 -0.04 3.68 3.84 1iqoA7 PRO 16 HD3 0.07 0.29 0.23 -0.04 3.65 4.20 1iqoA7 GLU 17 H -0.58 0.46 0.14 -0.55 8.60 8.07 1iqoA7 GLU 17 HA -0.18 0.08 0.22 -0.75 4.29 3.66 1iqoA7 GLU 17 HB2 -0.31 0.08 0.14 -0.04 2.09 1.97 1iqoA7 GLU 17 HB3 -0.14 -0.04 -0.02 -0.04 1.99 1.75 1iqoA7 GLU 17 HG2 -0.12 -0.01 -0.00 -0.04 2.34 2.17 1iqoA7 GLU 17 HG3 -0.14 0.02 0.07 -0.04 2.34 2.25 1iqoA7 GLU 18 H -0.01 -0.08 -0.61 -0.55 8.60 7.34 1iqoA7 GLU 18 HA -0.18 0.05 0.36 -0.75 4.29 3.78 1iqoA7 GLU 18 HB2 0.06 -0.05 0.03 -0.04 2.09 2.09 1iqoA7 GLU 18 HB3 0.10 -0.08 0.05 -0.04 1.99 2.01 1iqoA7 GLU 18 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.26 1iqoA7 GLU 18 HG3 0.19 0.05 -0.15 -0.04 2.34 2.39 1iqoA7 PHE 19 H 0.09 0.05 -0.19 -0.55 8.34 7.74 1iqoA7 PHE 19 HA 0.01 0.13 0.45 -0.75 4.62 4.45 1iqoA7 PHE 19 HB2 0.02 -0.12 -0.08 -0.04 3.15 2.93 1iqoA7 PHE 19 HB3 0.02 -0.01 0.03 -0.04 3.06 3.05 1iqoA7 PHE 19 HD2 -0.00 -0.10 -0.07 -0.04 7.28 7.07 1iqoA7 PHE 19 HE2 -0.01 -0.06 0.02 -0.04 7.38 7.29 1iqoA7 PHE 19 HZ -0.01 -0.06 0.03 -0.04 7.32 7.25 1iqoA7 ARG 20 H 0.25 0.09 0.12 -0.55 8.46 8.37 1iqoA7 ARG 20 HA 0.12 0.28 0.95 -0.75 4.34 4.94 1iqoA7 ARG 20 HB2 0.09 0.05 0.09 -0.04 1.90 2.09 1iqoA7 ARG 20 HB3 0.11 -0.01 -0.03 -0.04 1.80 1.82 1iqoA7 ARG 20 HG2 0.10 -0.03 -0.03 -0.04 1.67 1.67 1iqoA7 ARG 20 HG3 0.16 -0.05 -0.33 -0.04 1.67 1.41 1iqoA7 ARG 20 HD2 0.09 0.11 -0.13 -0.04 3.22 3.26 1iqoA7 ARG 20 HD3 0.07 -0.00 -0.03 -0.04 3.22 3.21 1iqoA7 PRO 21 HA 0.19 0.05 0.40 -0.51 4.44 4.57 1iqoA7 PRO 21 HB2 0.11 -0.04 0.07 -0.04 2.28 2.38 1iqoA7 PRO 21 HB3 0.11 0.09 0.09 -0.04 2.02 2.27 1iqoA7 PRO 21 HG2 0.08 0.03 0.09 -0.04 2.03 2.19 1iqoA7 PRO 21 HG3 0.07 0.07 0.08 -0.04 2.03 2.21 1iqoA7 PRO 21 HD2 0.09 0.09 0.23 -0.04 3.68 4.06 1iqoA7 PRO 21 HD3 0.09 0.20 0.19 -0.04 3.65 4.08 1iqoA7 PHE 22 H 0.37 0.11 0.31 -0.55 8.34 8.58 1iqoA7 PHE 22 HA 0.07 0.24 0.79 -0.75 4.62 4.96 1iqoA7 PHE 22 HB2 0.11 0.11 0.10 -0.04 3.15 3.43 1iqoA7 PHE 22 HB3 0.15 -0.09 0.16 -0.04 3.06 3.24 1iqoA7 PHE 22 HD2 0.00 -0.00 -0.06 -0.04 7.28 7.18 1iqoA7 PHE 22 HE2 -0.05 0.01 -0.06 -0.04 7.38 7.24 1iqoA7 PHE 22 HZ -0.07 0.03 -0.05 -0.04 7.32 7.18 1iqoA7 VAL 23 H 0.32 0.15 0.12 -0.55 8.24 8.28 1iqoA7 VAL 23 HA 0.24 0.17 0.54 -0.75 4.13 4.33 1iqoA7 VAL 23 HB 0.12 0.08 -0.03 -0.04 2.12 2.25 1iqoA7 VAL 23 HG13 0.01 0.00 0.01 -0.04 0.97 0.95 1iqoA7 VAL 23 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.82 1iqoA7 ASP 24 H 0.17 0.07 -0.57 -0.55 8.40 7.53 1iqoA7 ASP 24 HA 0.09 0.07 0.23 -0.75 4.63 4.26 1iqoA7 ASP 24 HB2 0.12 0.00 -0.03 -0.04 2.71 2.75 1iqoA7 ASP 24 HB3 0.10 0.14 -0.18 -0.04 2.70 2.72 1iqoA7 TYR 25 H 0.29 0.23 -0.74 -0.55 8.29 7.52 1iqoA7 TYR 25 HA -0.04 0.09 0.24 -0.75 4.56 4.10 1iqoA7 TYR 25 HB2 -0.08 0.03 -0.01 -0.04 3.06 2.96 1iqoA7 TYR 25 HB3 -0.12 0.09 0.02 -0.04 2.98 2.92 1iqoA7 TYR 25 HD2 -0.16 -0.01 -0.00 -0.04 7.15 6.93 1iqoA7 TYR 25 HE2 -0.19 -0.03 -0.02 -0.04 6.85 6.57 1iqoA7 LYS 26 H -0.62 0.42 -0.22 -0.55 8.42 7.44 1iqoA7 LYS 26 HA -0.59 0.06 0.44 -0.75 4.32 3.48 1iqoA7 LYS 26 HB2 -0.75 -0.03 0.12 -0.04 1.87 1.17 1iqoA7 LYS 26 HB3 -0.23 0.03 -0.02 -0.04 1.79 1.53 1iqoA7 LYS 26 HG2 -0.30 0.01 0.09 -0.04 1.46 1.21 1iqoA7 LYS 26 HG3 -0.40 -0.00 0.03 -0.04 1.46 1.04 1iqoA7 LYS 26 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.52 1iqoA7 LYS 26 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.56 1iqoA7 LYS 26 HE2 -0.26 0.00 -0.02 -0.04 2.99 2.67 1iqoA7 LYS 26 HE3 -0.23 0.03 0.01 -0.04 2.99 2.75 1iqoA7 ALA 27 H -0.11 0.23 -0.48 -0.55 8.40 7.49 1iqoA7 ALA 27 HA -0.06 0.10 0.44 -0.75 4.34 4.06 1iqoA7 ALA 27 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1iqoA7 GLY 28 H -0.08 0.31 -0.61 -0.55 8.43 7.51 1iqoA7 GLY 28 HA2 -0.04 -0.09 0.69 -0.51 4.01 4.06 1iqoA7 GLY 28 HA3 -0.02 0.01 0.23 -0.51 4.01 3.73 1iqoA7 LEU 29 H -0.12 0.25 -0.19 -0.55 8.37 7.76 1iqoA7 LEU 29 HA -0.04 0.06 0.39 -0.75 4.35 4.01 1iqoA7 LEU 29 HB2 -0.16 0.08 0.13 -0.04 1.64 1.65 1iqoA7 LEU 29 HB3 -0.08 -0.00 -0.06 -0.04 1.64 1.45 1iqoA7 LEU 29 HG -0.21 0.05 -0.13 -0.04 1.64 1.31 1iqoA7 LEU 29 HD13 -0.27 0.00 0.02 -0.04 0.93 0.64 1iqoA7 LEU 29 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1iqoA7 GLU 30 H -0.05 -0.08 -0.74 -0.55 8.60 7.18 1iqoA7 GLU 30 HA -0.02 0.06 0.33 -0.75 4.29 3.91 1iqoA7 GLU 30 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 1iqoA7 GLU 30 HB3 -0.02 0.27 0.13 -0.04 1.99 2.33 1iqoA7 GLU 30 HG2 -0.04 0.03 -0.20 -0.04 2.34 2.08 1iqoA7 GLU 30 HG3 -0.05 -0.07 -0.16 -0.04 2.34 2.01 1iqoA7 LYS 31 H -0.02 0.22 0.05 -0.55 8.42 8.11 1iqoA7 LYS 31 HA -0.01 -0.02 0.35 -0.75 4.32 3.88 1iqoA7 LYS 31 HB2 -0.01 -0.03 -0.05 -0.04 1.87 1.74 1iqoA7 LYS 31 HB3 -0.02 0.24 0.02 -0.04 1.79 1.99 1iqoA7 LYS 31 HG2 -0.01 -0.03 0.12 -0.04 1.46 1.49 1iqoA7 LYS 31 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.44 1iqoA7 LYS 31 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1iqoA7 LYS 31 HD3 -0.02 0.09 0.11 -0.04 1.68 1.81 1iqoA7 LYS 31 HE2 -0.01 -0.01 0.06 -0.04 2.99 2.98 1iqoA7 LYS 31 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1iqoA7 LYS 32 H -0.04 -0.05 -0.14 -0.55 8.42 7.63 1iqoA7 LYS 32 HA -0.05 0.18 0.70 -0.75 4.32 4.40 1iqoA7 LYS 32 HB2 -0.09 -0.06 -0.12 -0.04 1.87 1.56 1iqoA7 LYS 32 HB3 -0.07 -0.01 -0.30 -0.04 1.79 1.37 1iqoA7 LYS 32 HG2 -0.16 0.04 0.04 -0.04 1.46 1.34 1iqoA7 LYS 32 HG3 -0.07 0.20 0.12 -0.04 1.46 1.66 1iqoA7 LYS 32 HD2 -0.08 0.02 0.13 -0.04 1.69 1.71 1iqoA7 LYS 32 HD3 -0.17 -0.04 0.04 -0.04 1.68 1.47 1iqoA7 LYS 32 HE2 -0.05 0.06 0.17 -0.04 2.99 3.12 1iqoA7 LYS 32 HE3 -0.06 -0.03 0.10 -0.04 2.99 2.96 1iqoA7 LYS 33 H -0.02 -0.18 -0.10 -0.55 8.42 7.57 1iqoA7 LYS 33 HA -0.00 -0.08 0.33 -0.75 4.32 3.82 1iqoA7 LYS 33 HB2 -0.00 -0.01 -0.21 -0.04 1.87 1.61 1iqoA7 LYS 33 HB3 -0.00 0.28 0.09 -0.04 1.79 2.12 1iqoA7 LYS 33 HG2 0.01 0.00 -0.09 -0.04 1.46 1.34 1iqoA7 LYS 33 HG3 0.01 -0.05 -0.18 -0.04 1.46 1.20 1iqoA7 LYS 33 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1iqoA7 LYS 33 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1iqoA7 LYS 33 HE2 0.01 -0.12 0.05 -0.04 2.99 2.89 1iqoA7 LYS 33 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1iqoA7 LEU 34 H 0.01 0.11 0.05 -0.55 8.37 8.00 1iqoA7 LEU 34 HA 0.03 0.24 0.91 -0.75 4.35 4.77 1iqoA7 LEU 34 HB2 0.02 -0.02 0.16 -0.04 1.64 1.76 1iqoA7 LEU 34 HB3 0.04 0.01 -0.02 -0.04 1.64 1.62 1iqoA7 LEU 34 HG 0.03 0.01 -0.10 -0.04 1.64 1.54 1iqoA7 LEU 34 HD13 0.01 0.05 -0.50 -0.04 0.93 0.44 1iqoA7 LEU 34 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 1iqoA7 SER 35 H 0.05 0.31 0.07 -0.55 8.46 8.34 1iqoA7 SER 35 HA 0.03 0.18 0.88 -0.75 4.49 4.83 1iqoA7 SER 35 HB2 0.05 0.13 0.08 -0.04 3.95 4.17 1iqoA7 SER 35 HB3 0.04 -0.18 -0.01 -0.04 3.93 3.74 1iqoA7 ASP 36 H 0.03 0.26 0.20 -0.55 8.40 8.34 1iqoA7 ASP 36 HA 0.03 0.06 0.64 -0.75 4.63 4.62 1iqoA7 ASP 36 HB2 0.02 0.08 0.16 -0.04 2.71 2.92 1iqoA7 ASP 36 HB3 0.02 0.05 0.09 -0.04 2.70 2.82 1iqoA7 ASP 37 H 0.03 0.03 -0.40 -0.55 8.40 7.51 1iqoA7 ASP 37 HA 0.02 0.18 0.72 -0.75 4.63 4.80 1iqoA7 ASP 37 HB2 0.03 0.06 0.18 -0.04 2.71 2.94 1iqoA7 ASP 37 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1iqoA7 ASP 38 H 0.05 0.05 -0.57 -0.55 8.40 7.38 1iqoA7 ASP 38 HA 0.05 0.22 0.58 -0.75 4.63 4.73 1iqoA7 ASP 38 HB2 0.09 0.19 0.11 -0.04 2.71 3.06 1iqoA7 ASP 38 HB3 0.10 -0.05 -0.08 -0.04 2.70 2.64 1iqoA7 GLU 39 H -0.16 0.27 0.12 -0.55 8.60 8.29 1iqoA7 GLU 39 HA 0.00 0.21 0.58 -0.75 4.29 4.33 1iqoA7 GLU 39 HB2 -0.07 0.12 -0.13 -0.04 2.09 1.97 1iqoA7 GLU 39 HB3 -0.02 -0.09 -0.16 -0.04 1.99 1.69 1iqoA7 GLU 39 HG2 0.00 -0.11 0.23 -0.04 2.34 2.42 1iqoA7 GLU 39 HG3 -0.01 0.12 -0.41 -0.04 2.34 2.01 1iqoA7 ILE 40 H 0.06 0.51 0.13 -0.55 8.25 8.40 1iqoA7 ILE 40 HA -0.17 0.12 1.06 -0.75 4.18 4.43 1iqoA7 ILE 40 HB 0.02 -0.02 -0.00 -0.04 1.89 1.85 1iqoA7 ILE 40 HG12 -0.14 0.02 -0.09 -0.04 1.49 1.24 1iqoA7 ILE 40 HG13 0.02 -0.06 -0.25 -0.04 1.21 0.87 1iqoA7 ILE 40 HG23 -0.01 0.05 -0.04 -0.04 0.93 0.89 1iqoA7 ILE 40 HD13 0.20 0.00 -0.09 -0.04 0.88 0.95 1iqoA7 ALA 41 H -0.03 0.52 0.28 -0.55 8.40 8.63 1iqoA7 ALA 41 HA 0.05 0.13 1.00 -0.75 4.34 4.76 1iqoA7 ALA 41 HB3 0.04 0.02 -0.02 -0.04 1.41 1.41 1iqoA7 ILE 42 H 0.01 0.54 0.21 -0.55 8.25 8.46 1iqoA7 ILE 42 HA -0.10 0.18 0.99 -0.75 4.18 4.50 1iqoA7 ILE 42 HB -0.10 0.08 -0.11 -0.04 1.89 1.72 1iqoA7 ILE 42 HG12 -0.00 -0.10 0.11 -0.04 1.49 1.46 1iqoA7 ILE 42 HG13 -0.06 0.02 -0.12 -0.04 1.21 1.01 1iqoA7 ILE 42 HG23 -0.15 -0.02 -0.24 -0.04 0.93 0.47 1iqoA7 ILE 42 HD13 -0.10 -0.02 -0.37 -0.04 0.88 0.35 1iqoA7 ILE 43 H -0.33 0.42 0.22 -0.55 8.25 8.01 1iqoA7 ILE 43 HA -0.07 0.12 1.11 -0.75 4.18 4.58 1iqoA7 ILE 43 HB -0.40 0.04 0.16 -0.04 1.89 1.64 1iqoA7 ILE 43 HG12 0.05 0.01 -0.13 -0.04 1.49 1.39 1iqoA7 ILE 43 HG13 -0.02 -0.07 -0.26 -0.04 1.21 0.82 1iqoA7 ILE 43 HG23 0.04 0.05 -0.08 -0.04 0.93 0.90 1iqoA7 ILE 43 HD13 0.06 0.02 -0.13 -0.04 0.88 0.80 1iqoA7 SER 44 H -0.04 0.39 0.20 -0.55 8.46 8.46 1iqoA7 SER 44 HA -0.05 0.03 0.69 -0.75 4.49 4.41 1iqoA7 SER 44 HB2 -0.02 -0.06 -0.02 -0.04 3.95 3.81 1iqoA7 SER 44 HB3 -0.02 0.04 0.03 -0.04 3.93 3.93 1iqoA7 ILE 45 H 0.01 0.40 0.42 -0.55 8.25 8.54 1iqoA7 ILE 45 HA 0.01 0.19 0.72 -0.75 4.18 4.35 1iqoA7 ILE 45 HB 0.11 -0.05 -0.11 -0.04 1.89 1.80 1iqoA7 ILE 45 HG12 0.06 0.14 -0.21 -0.04 1.49 1.44 1iqoA7 ILE 45 HG13 0.09 -0.04 -0.82 -0.04 1.21 0.39 1iqoA7 ILE 45 HG23 0.04 -0.00 0.08 -0.04 0.93 1.01 1iqoA7 ILE 45 HD13 0.24 -0.04 -0.07 -0.04 0.88 0.97 1iqoA7 LYS 46 H 0.00 0.23 0.18 -0.55 8.42 8.27 1iqoA7 LYS 46 HA -0.00 0.11 0.40 -0.75 4.32 4.07 1iqoA7 LYS 46 HB2 -0.00 -0.02 0.27 -0.04 1.87 2.07 1iqoA7 LYS 46 HB3 -0.01 -0.06 0.12 -0.04 1.79 1.80 1iqoA7 LYS 46 HG2 -0.03 0.04 0.18 -0.04 1.46 1.61 1iqoA7 LYS 46 HG3 -0.03 0.02 0.12 -0.04 1.46 1.53 1iqoA7 LYS 46 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.66 1iqoA7 LYS 46 HD3 -0.02 0.04 0.03 -0.04 1.68 1.68 1iqoA7 LYS 46 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 1iqoA7 LYS 46 HE3 -0.03 0.01 0.02 -0.04 2.99 2.95 1iqoA7 GLY 47 H 0.01 0.15 0.05 -0.55 8.43 8.10 1iqoA7 GLY 47 HA2 0.02 0.06 0.28 -0.51 4.01 3.86 1iqoA7 GLY 47 HA3 0.03 0.10 0.25 -0.51 4.01 3.88 1iqoA7 THR 48 H 0.00 -0.06 -0.71 -0.55 8.28 6.96 1iqoA7 THR 48 HA 0.00 -0.00 0.21 -0.75 4.39 3.85 1iqoA7 THR 48 HB 0.00 0.11 0.08 -0.04 4.32 4.47 1iqoA7 THR 48 HG23 0.00 -0.00 0.06 -0.04 1.22 1.24 1iqoA7 GLN 49 H 0.01 0.40 -0.46 -0.55 8.47 7.87 1iqoA7 GLN 49 HA 0.01 0.13 0.83 -0.75 4.36 4.57 1iqoA7 GLN 49 HB2 0.02 -0.07 0.02 -0.04 2.15 2.09 1iqoA7 GLN 49 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 1iqoA7 GLN 49 HG2 0.02 0.08 0.03 -0.04 2.40 2.49 1iqoA7 GLN 49 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.34 1iqoA7 GLN 49 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 1iqoA7 GLN 49 HE22 0.08 0.08 -0.11 -0.04 7.69 7.70 1iqoA7 SER 50 H 0.02 0.24 0.07 -0.55 8.46 8.24 1iqoA7 SER 50 HA 0.00 0.00 0.42 -0.75 4.49 4.17 1iqoA7 SER 50 HB2 0.02 -0.03 -0.35 -0.04 3.95 3.54 1iqoA7 SER 50 HB3 0.01 -0.05 0.01 -0.04 3.93 3.85 1iqoA7 ASN 51 H 0.03 0.25 0.19 -0.55 8.53 8.46 1iqoA7 ASN 51 HA 0.06 0.11 0.49 -0.75 4.76 4.67 1iqoA7 ASN 51 HB2 -0.08 0.19 0.20 -0.04 2.88 3.15 1iqoA7 ASN 51 HB3 -0.02 0.14 0.15 -0.04 2.79 3.03 1iqoA7 ASN 51 HD21 -0.07 0.14 -0.31 -0.04 7.03 6.75 1iqoA7 ASN 51 HD22 -0.00 -0.06 -0.29 -0.04 7.74 7.35 1iqoA7 HIS 52 H -0.19 0.49 0.27 -0.55 8.41 8.43 1iqoA7 HIS 52 HA 0.02 0.11 0.85 -0.75 4.63 4.85 1iqoA7 HIS 52 HB2 -0.02 0.03 0.12 -0.04 3.26 3.35 1iqoA7 HIS 52 HB3 0.00 0.02 -0.10 -0.04 3.20 3.07 1iqoA7 HIS 52 HD2 0.08 0.03 -0.26 -0.04 6.97 6.77 1iqoA7 HIS 52 HE1 0.09 0.11 0.05 -0.04 7.75 7.96 1iqoA7 VAL 53 H 0.10 0.16 0.19 -0.55 8.24 8.15 1iqoA7 VAL 53 HA -0.03 0.17 1.04 -0.75 4.13 4.56 1iqoA7 VAL 53 HB 0.04 -0.02 -0.04 -0.04 2.12 2.05 1iqoA7 VAL 53 HG13 0.07 -0.00 -0.01 -0.04 0.97 0.99 1iqoA7 VAL 53 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.89 1iqoA7 LEU 54 H 0.03 0.45 0.27 -0.55 8.37 8.57 1iqoA7 LEU 54 HA 0.09 0.06 0.70 -0.75 4.35 4.44 1iqoA7 LEU 54 HB2 0.12 -0.03 -0.09 -0.04 1.64 1.60 1iqoA7 LEU 54 HB3 0.09 0.06 -0.04 -0.04 1.64 1.71 1iqoA7 LEU 54 HG 0.20 0.13 -0.15 -0.04 1.64 1.78 1iqoA7 LEU 54 HD13 0.25 -0.01 -0.05 -0.04 0.93 1.08 1iqoA7 LEU 54 HD23 0.07 -0.02 0.14 -0.04 0.89 1.04 1iqoA7 PHE 55 H 0.19 0.14 0.15 -0.55 8.34 8.26 1iqoA7 PHE 55 HA -0.00 -0.01 0.58 -0.75 4.62 4.43 1iqoA7 PHE 55 HB2 -0.03 -0.02 0.11 -0.04 3.15 3.17 1iqoA7 PHE 55 HB3 -0.01 0.05 0.07 -0.04 3.06 3.13 1iqoA7 PHE 55 HD2 -0.01 -0.04 -0.12 -0.04 7.28 7.06 1iqoA7 PHE 55 HE2 0.00 -0.05 -0.06 -0.04 7.38 7.23 1iqoA7 PHE 55 HZ 0.00 -0.02 0.03 -0.04 7.32 7.29 1iqoA7 LEU 56 H -0.87 0.27 0.37 -0.55 8.37 7.58 1iqoA7 LEU 56 HA -0.12 0.12 0.96 -0.75 4.35 4.55 1iqoA7 LEU 56 HB2 -0.17 -0.06 0.02 -0.04 1.64 1.40 1iqoA7 LEU 56 HB3 -0.11 -0.07 -0.19 -0.04 1.64 1.23 1iqoA7 LEU 56 HG -0.05 -0.05 -0.00 -0.04 1.64 1.50 1iqoA7 LEU 56 HD13 -0.01 0.05 -0.24 -0.04 0.93 0.69 1iqoA7 LEU 56 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.73 1iqoA7 SER 57 H -0.06 0.12 0.10 -0.55 8.46 8.09 1iqoA7 SER 57 HA 0.03 0.12 0.42 -0.75 4.49 4.30 1iqoA7 SER 57 HB2 0.01 -0.08 0.20 -0.04 3.95 4.04 1iqoA7 SER 57 HB3 0.03 0.04 0.06 -0.04 3.93 4.02 1iqoA7 SER 58 H 0.01 0.00 0.06 -0.55 8.46 7.98 1iqoA7 SER 58 HA 0.01 0.22 0.46 -0.75 4.49 4.43 1iqoA7 SER 58 HB2 0.03 0.02 -0.32 -0.04 3.95 3.64 1iqoA7 SER 58 HB3 0.04 -0.05 -0.01 -0.04 3.93 3.87 1iqoA7 TYR 59 H 0.04 -0.00 -0.01 -0.55 8.29 7.77 1iqoA7 TYR 59 HA -0.01 -0.00 0.33 -0.75 4.56 4.13 1iqoA7 TYR 59 HB2 -0.02 -0.02 -0.23 -0.04 3.06 2.75 1iqoA7 TYR 59 HB3 -0.01 -0.01 0.14 -0.04 2.98 3.06 1iqoA7 TYR 59 HD2 -0.01 0.10 -0.24 -0.04 7.15 6.96 1iqoA7 TYR 59 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 1iqoA7 ASN 60 H 0.23 0.32 0.42 -0.55 8.53 8.96 1iqoA7 ASN 60 HA 0.10 0.01 0.43 -0.75 4.76 4.55 1iqoA7 ASN 60 HB2 0.05 -0.04 -0.56 -0.04 2.88 2.29 1iqoA7 ASN 60 HB3 0.04 -0.06 0.16 -0.04 2.79 2.89 1iqoA7 ASN 60 HD21 0.04 -0.01 -0.02 -0.04 7.03 7.00 1iqoA7 ASN 60 HD22 0.03 -0.00 0.01 -0.04 7.74 7.73 1iqoA7 SER 61 H 0.03 0.35 0.44 -0.55 8.46 8.74 1iqoA7 SER 61 HA 0.04 0.04 0.39 -0.75 4.49 4.21 1iqoA7 SER 61 HB2 -0.02 0.08 0.20 -0.04 3.95 4.17 1iqoA7 SER 61 HB3 -0.06 -0.11 -0.00 -0.04 3.93 3.72 1iqoA7 VAL 62 H 0.04 0.21 0.25 -0.55 8.24 8.19 1iqoA7 VAL 62 HA 0.20 0.14 0.66 -0.75 4.13 4.37 1iqoA7 VAL 62 HB 0.09 -0.06 0.11 -0.04 2.12 2.21 1iqoA7 VAL 62 HG13 0.17 0.08 -0.11 -0.04 0.97 1.06 1iqoA7 VAL 62 HG23 0.05 0.02 -0.02 -0.04 0.95 0.95 1iqoA7 ASP 63 H 0.09 0.24 0.10 -0.55 8.40 8.28 1iqoA7 ASP 63 HA 0.04 0.10 0.40 -0.75 4.63 4.42 1iqoA7 ASP 63 HB2 0.03 0.03 -0.11 -0.04 2.71 2.62 1iqoA7 ASP 63 HB3 0.02 0.10 0.30 -0.04 2.70 3.08 1iqoA7 GLU 64 H 0.01 0.71 0.41 -0.55 8.60 9.17 1iqoA7 GLU 64 HA -0.00 0.12 0.43 -0.75 4.29 4.08 1iqoA7 GLU 64 HB2 -0.01 0.05 0.02 -0.04 2.09 2.11 1iqoA7 GLU 64 HB3 -0.00 0.05 0.15 -0.04 1.99 2.14 1iqoA7 GLU 64 HG2 -0.01 0.04 0.18 -0.04 2.34 2.51 1iqoA7 GLU 64 HG3 -0.03 0.03 -0.05 -0.04 2.34 2.25 1iqoA7 ILE 65 H -0.04 0.15 -0.37 -0.55 8.25 7.44 1iqoA7 ILE 65 HA -0.09 0.16 0.40 -0.75 4.18 3.89 1iqoA7 ILE 65 HB -0.17 0.02 -0.07 -0.04 1.89 1.63 1iqoA7 ILE 65 HG12 -0.20 0.02 0.02 -0.04 1.49 1.29 1iqoA7 ILE 65 HG13 -0.43 0.08 -0.04 -0.04 1.21 0.77 1iqoA7 ILE 65 HG23 -0.39 0.03 -0.41 -0.04 0.93 0.11 1iqoA7 ILE 65 HD13 -0.51 -0.02 -0.25 -0.04 0.88 0.07 1iqoA7 ARG 66 H -0.01 -0.03 -0.52 -0.55 8.46 7.34 1iqoA7 ARG 66 HA 0.06 0.09 0.32 -0.75 4.34 4.06 1iqoA7 ARG 66 HB2 0.16 -0.05 0.07 -0.04 1.90 2.03 1iqoA7 ARG 66 HB3 0.06 0.09 0.06 -0.04 1.80 1.97 1iqoA7 ARG 66 HG2 0.05 0.05 -0.22 -0.04 1.67 1.52 1iqoA7 ARG 66 HG3 0.10 0.01 0.02 -0.04 1.67 1.77 1iqoA7 ARG 66 HD2 0.06 0.04 -0.00 -0.04 3.22 3.27 1iqoA7 ARG 66 HD3 0.07 -0.10 0.03 -0.04 3.22 3.18 1iqoA7 LYS 67 H 0.00 0.37 -0.41 -0.55 8.42 7.83 1iqoA7 LYS 67 HA 0.01 0.07 0.47 -0.75 4.32 4.11 1iqoA7 LYS 67 HB2 0.00 0.13 0.12 -0.04 1.87 2.08 1iqoA7 LYS 67 HB3 0.00 0.01 -0.05 -0.04 1.79 1.70 1iqoA7 LYS 67 HG2 0.01 -0.00 -0.00 -0.04 1.46 1.43 1iqoA7 LYS 67 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.34 1iqoA7 LYS 67 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1iqoA7 LYS 67 HD3 0.01 0.12 -0.03 -0.04 1.68 1.75 1iqoA7 LYS 67 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1iqoA7 LYS 67 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1iqoA7 GLU 68 H -0.02 0.24 -0.34 -0.55 8.60 7.94 1iqoA7 GLU 68 HA -0.02 0.06 0.39 -0.75 4.29 3.97 1iqoA7 GLU 68 HB2 -0.03 0.13 0.20 -0.04 2.09 2.36 1iqoA7 GLU 68 HB3 -0.04 0.01 0.06 -0.04 1.99 1.98 1iqoA7 GLU 68 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.29 1iqoA7 GLU 68 HG3 -0.01 0.02 0.01 -0.04 2.34 2.31 1iqoA7 LEU 69 H -0.03 0.50 -0.13 -0.55 8.37 8.15 1iqoA7 LEU 69 HA -0.01 0.09 0.37 -0.75 4.35 4.05 1iqoA7 LEU 69 HB2 -0.03 0.08 0.08 -0.04 1.64 1.74 1iqoA7 LEU 69 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 1iqoA7 LEU 69 HG 0.03 0.02 -0.10 -0.04 1.64 1.55 1iqoA7 LEU 69 HD13 -0.01 -0.00 -0.07 -0.04 0.93 0.82 1iqoA7 LEU 69 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 1iqoA7 GLU 70 H 0.01 0.37 -0.10 -0.55 8.60 8.34 1iqoA7 GLU 70 HA 0.02 -0.00 0.29 -0.75 4.29 3.85 1iqoA7 GLU 70 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1iqoA7 GLU 70 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 1iqoA7 GLU 70 HG2 0.01 0.06 0.18 -0.04 2.34 2.55 1iqoA7 GLU 70 HG3 0.01 0.06 -0.17 -0.04 2.34 2.20 1iqoA7 GLU 71 H -0.01 0.24 -0.93 -0.55 8.60 7.35 1iqoA7 GLU 71 HA -0.02 -0.06 0.46 -0.75 4.29 3.92 1iqoA7 GLU 71 HB2 -0.02 0.09 0.12 -0.04 2.09 2.24 1iqoA7 GLU 71 HB3 -0.04 0.23 0.17 -0.04 1.99 2.32 1iqoA7 GLU 71 HG2 -0.05 0.12 -0.20 -0.04 2.34 2.16 1iqoA7 GLU 71 HG3 -0.02 -0.14 0.05 -0.04 2.34 2.19 1iqoA7 ALA 72 H -0.07 0.44 -0.04 -0.55 8.40 8.18 1iqoA7 ALA 72 HA -0.28 0.34 0.38 -0.75 4.34 4.02 1iqoA7 ALA 72 HB3 -0.32 -0.04 0.08 -0.04 1.41 1.10 1iqoA7 GLY 73 H -0.02 0.12 -0.88 -0.55 8.43 7.11 1iqoA7 GLY 73 HA2 0.21 0.10 0.63 -0.51 4.01 4.44 1iqoA7 GLY 73 HA3 0.07 -0.08 0.23 -0.51 4.01 3.73 1iqoA7 ALA 74 H 0.03 0.28 0.11 -0.55 8.40 8.28 1iqoA7 ALA 74 HA 0.04 0.17 0.81 -0.75 4.34 4.61 1iqoA7 ALA 74 HB3 0.03 -0.02 0.07 -0.04 1.41 1.45 1iqoA7 LYS 75 H -0.01 0.12 -0.14 -0.55 8.42 7.84 1iqoA7 LYS 75 HA 0.00 0.08 0.77 -0.75 4.32 4.41 1iqoA7 LYS 75 HB2 -0.01 -0.02 0.22 -0.04 1.87 2.03 1iqoA7 LYS 75 HB3 -0.02 0.12 0.31 -0.04 1.79 2.16 1iqoA7 LYS 75 HG2 0.00 0.02 0.10 -0.04 1.46 1.54 1iqoA7 LYS 75 HG3 0.00 -0.03 0.02 -0.04 1.46 1.42 1iqoA7 LYS 75 HD2 -0.01 0.07 0.11 -0.04 1.69 1.82 1iqoA7 LYS 75 HD3 -0.01 -0.03 0.10 -0.04 1.68 1.70 1iqoA7 LYS 75 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1iqoA7 LYS 75 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1iqoA7 ILE 76 H -0.02 -0.02 0.13 -0.55 8.25 7.79 1iqoA7 ILE 76 HA -0.02 -0.10 0.35 -0.75 4.18 3.66 1iqoA7 ILE 76 HB -0.03 0.05 0.04 -0.04 1.89 1.91 1iqoA7 ILE 76 HG12 -0.01 -0.02 0.08 -0.04 1.49 1.50 1iqoA7 ILE 76 HG13 -0.01 -0.03 0.13 -0.04 1.21 1.26 1iqoA7 ILE 76 HG23 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1iqoA7 ILE 76 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 1iqoA7 ASN 77 H -0.01 -0.05 0.14 -0.55 8.53 8.06 1iqoA7 ASN 77 HA -0.02 0.22 0.34 -0.75 4.76 4.56 1iqoA7 ASN 77 HB2 0.01 -0.06 0.11 -0.04 2.88 2.90 1iqoA7 ASN 77 HB3 0.05 -0.17 0.20 -0.04 2.79 2.83 1iqoA7 ASN 77 HD21 0.01 -0.06 0.05 -0.04 7.03 6.99 1iqoA7 ASN 77 HD22 0.01 0.03 0.03 -0.04 7.74 7.76 1iqoA7 HIS 78 H 0.22 0.10 0.18 -0.55 8.41 8.37 1iqoA7 HIS 78 HA -0.04 0.18 0.59 -0.75 4.63 4.61 1iqoA7 HIS 78 HB2 -0.06 0.01 0.08 -0.04 3.26 3.26 1iqoA7 HIS 78 HB3 -0.05 -0.04 0.12 -0.04 3.20 3.19 1iqoA7 HIS 78 HD2 -0.04 -0.07 0.03 -0.04 6.97 6.84 1iqoA7 HIS 78 HE1 -0.57 0.04 0.08 -0.04 7.75 7.25 1iqoA7 THR 79 H 0.05 -0.08 -0.19 -0.55 8.28 7.51 1iqoA7 THR 79 HA 0.01 -0.03 0.25 -0.75 4.39 3.87 1iqoA7 THR 79 HB 0.01 0.09 -0.51 -0.04 4.32 3.87 1iqoA7 THR 79 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 1iqoA7 THR 80 H 0.01 0.07 0.13 -0.55 8.28 7.94 1iqoA7 THR 80 HA -0.00 0.10 0.35 -0.75 4.39 4.08 1iqoA7 THR 80 HB 0.00 0.09 0.16 -0.04 4.32 4.53 1iqoA7 THR 80 HG23 0.01 0.03 0.04 -0.04 1.22 1.25 1iqoA7 LEU 81 H -0.00 0.16 0.18 -0.55 8.37 8.16 1iqoA7 LEU 81 HA -0.01 0.21 0.54 -0.75 4.35 4.34 1iqoA7 LEU 81 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.69 1iqoA7 LEU 81 HB3 -0.01 0.03 0.09 -0.04 1.64 1.71 1iqoA7 LEU 81 HG -0.02 0.07 0.03 -0.04 1.64 1.68 1iqoA7 LEU 81 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 1iqoA7 LEU 81 HD23 -0.02 0.02 0.03 -0.04 0.89 0.88 1iqoA7 LYS 82 H 0.00 0.04 -0.22 -0.55 8.42 7.69 1iqoA7 LYS 82 HA 0.00 0.09 0.33 -0.75 4.32 3.99 1iqoA7 LYS 82 HB2 0.01 0.07 0.04 -0.04 1.87 1.95 1iqoA7 LYS 82 HB3 0.00 -0.02 0.07 -0.04 1.79 1.80 1iqoA7 LYS 82 HG2 0.01 -0.10 -0.10 -0.04 1.46 1.22 1iqoA7 LYS 82 HG3 0.01 0.08 -0.34 -0.04 1.46 1.18 1iqoA7 LYS 82 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1iqoA7 LYS 82 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1iqoA7 LYS 82 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1iqoA7 LYS 82 HE3 0.02 0.03 -0.09 -0.04 2.99 2.90 1iqoA7 ILE 83 H 0.00 0.22 -0.61 -0.55 8.25 7.31 1iqoA7 ILE 83 HA 0.00 0.05 0.32 -0.75 4.18 3.81 1iqoA7 ILE 83 HB -0.01 -0.02 0.03 -0.04 1.89 1.85 1iqoA7 ILE 83 HG12 -0.15 -0.04 -0.27 -0.04 1.49 0.98 1iqoA7 ILE 83 HG13 -0.07 -0.06 -0.01 -0.04 1.21 1.03 1iqoA7 ILE 83 HG23 -0.01 0.08 -0.01 -0.04 0.93 0.95 1iqoA7 ILE 83 HD13 -0.05 0.02 -0.00 -0.04 0.88 0.80 1iqoA7 LEU 84 H -0.02 0.28 -0.21 -0.55 8.37 7.87 1iqoA7 LEU 84 HA -0.04 -0.00 0.33 -0.75 4.35 3.88 1iqoA7 LEU 84 HB2 -0.02 0.00 0.12 -0.04 1.64 1.70 1iqoA7 LEU 84 HB3 -0.01 0.18 0.18 -0.04 1.64 1.95 1iqoA7 LEU 84 HG -0.00 -0.05 -0.03 -0.04 1.64 1.52 1iqoA7 LEU 84 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1iqoA7 LEU 84 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 1iqoA7 GLU 85 H 0.00 0.27 -0.31 -0.55 8.60 8.01 1iqoA7 GLU 85 HA 0.01 0.03 0.34 -0.75 4.29 3.92 1iqoA7 GLU 85 HB2 0.02 0.16 0.06 -0.04 2.09 2.29 1iqoA7 GLU 85 HB3 0.01 -0.03 0.06 -0.04 1.99 2.00 1iqoA7 GLU 85 HG2 0.00 -0.02 -0.01 -0.04 2.34 2.27 1iqoA7 GLU 85 HG3 0.00 0.00 -0.02 -0.04 2.34 2.29 1iqoA7 GLY 86 H 0.03 0.24 -0.60 -0.55 8.43 7.56 1iqoA7 GLY 86 HA2 0.08 0.03 0.54 -0.51 4.01 4.15 1iqoA7 GLY 86 HA3 0.17 -0.02 0.29 -0.51 4.01 3.93 1iqoA7 HIS 87 H 0.00 0.47 -0.07 -0.55 8.41 8.28 1iqoA7 HIS 87 HA 0.02 0.06 0.34 -0.75 4.63 4.29 1iqoA7 HIS 87 HB2 0.01 -0.08 0.12 -0.04 3.26 3.27 1iqoA7 HIS 87 HB3 0.01 0.26 0.12 -0.04 3.20 3.54 1iqoA7 HIS 87 HD2 0.00 -0.07 -0.27 -0.04 6.97 6.58 1iqoA7 HIS 87 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.65 1iqoA7 LEU 88 H 0.01 0.37 0.09 -0.55 8.37 8.30 1iqoA7 LEU 88 HA -0.09 0.12 0.31 -0.75 4.35 3.94 1iqoA7 LEU 88 HB2 -0.01 0.01 0.20 -0.04 1.64 1.79 1iqoA7 LEU 88 HB3 0.02 0.01 0.12 -0.04 1.64 1.75 1iqoA7 LEU 88 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 1iqoA7 LEU 88 HD13 0.06 -0.00 0.08 -0.04 0.93 1.03 1iqoA7 LEU 88 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.87