============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 16 1.000 -6.350 -7.774 -7.042 -99.200 -91.000 PHE 28 1.000 -1.597 -18.753 -2.684 -99.200 -91.000 PHE 39 1.000 -1.124 -3.626 -7.047 -99.200 -91.000 PHE 45 1.000 -4.625 -3.933 4.363 -99.200 -91.000 PHE 50 1.000 4.487 -12.193 0.802 -99.200 -91.000 PHE 77 1.000 -9.284 -10.771 -11.244 -99.200 -91.000 HIS 80 0.900 -0.785 -6.769 -14.482 -99.200 -91.000 HIS 94 0.900 14.328 -5.290 2.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l7yA11 MET 1 HA 0.01 -0.03 0.16 -0.75 4.52 3.90 1l7yA11 MET 1 HB2 0.00 0.07 0.05 -0.04 2.15 2.23 1l7yA11 MET 1 HB3 0.01 -0.12 0.04 -0.04 2.03 1.92 1l7yA11 MET 1 HG2 0.00 -0.03 -0.06 -0.04 2.63 2.50 1l7yA11 MET 1 HG3 0.00 -0.00 -0.00 -0.04 2.56 2.52 1l7yA11 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 1l7yA11 SER 2 H 0.01 0.16 -0.02 -0.55 8.46 8.07 1l7yA11 SER 2 HA 0.01 0.14 0.84 -0.75 4.49 4.73 1l7yA11 SER 2 HB2 0.02 -0.03 0.05 -0.04 3.95 3.95 1l7yA11 SER 2 HB3 0.01 0.00 0.03 -0.04 3.93 3.93 1l7yA11 GLY 3 H 0.02 0.24 0.03 -0.55 8.43 8.17 1l7yA11 GLY 3 HA2 0.03 0.04 0.38 -0.51 4.01 3.95 1l7yA11 GLY 3 HA3 0.04 0.03 0.70 -0.51 4.01 4.27 1l7yA11 GLY 4 H 0.03 0.24 -0.51 -0.55 8.43 7.65 1l7yA11 GLY 4 HA2 0.02 0.21 0.56 -0.51 4.01 4.29 1l7yA11 GLY 4 HA3 0.02 -0.13 0.28 -0.51 4.01 3.67 1l7yA11 THR 5 H 0.03 -0.12 0.03 -0.55 8.28 7.67 1l7yA11 THR 5 HA 0.01 0.31 0.77 -0.75 4.39 4.73 1l7yA11 THR 5 HB 0.02 -0.06 -0.17 -0.04 4.32 4.08 1l7yA11 THR 5 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 1l7yA11 ALA 6 H 0.04 -0.25 -0.06 -0.55 8.40 7.58 1l7yA11 ALA 6 HA 0.03 -0.21 0.36 -0.75 4.34 3.77 1l7yA11 ALA 6 HB3 0.01 0.06 0.01 -0.04 1.41 1.44 1l7yA11 ALA 7 H 0.03 -0.04 0.10 -0.55 8.40 7.94 1l7yA11 ALA 7 HA -0.01 0.23 0.76 -0.75 4.34 4.57 1l7yA11 ALA 7 HB3 0.05 0.04 -0.03 -0.04 1.41 1.43 1l7yA11 THR 8 H -0.05 0.25 0.06 -0.55 8.28 7.99 1l7yA11 THR 8 HA -0.12 -0.06 0.43 -0.75 4.39 3.89 1l7yA11 THR 8 HB -0.05 0.03 0.10 -0.04 4.32 4.35 1l7yA11 THR 8 HG23 -0.07 -0.03 -0.26 -0.04 1.22 0.83 1l7yA11 THR 9 H -0.25 0.16 0.18 -0.55 8.28 7.81 1l7yA11 THR 9 HA -0.27 0.20 0.71 -0.75 4.39 4.29 1l7yA11 THR 9 HB -0.41 -0.03 0.28 -0.04 4.32 4.12 1l7yA11 THR 9 HG23 -0.25 0.00 -0.04 -0.04 1.22 0.89 1l7yA11 ALA 10 H -0.16 -0.03 0.14 -0.55 8.40 7.80 1l7yA11 ALA 10 HA -0.07 0.29 0.91 -0.75 4.34 4.72 1l7yA11 ALA 10 HB3 -0.07 -0.02 0.03 -0.04 1.41 1.31 1l7yA11 GLY 11 H -0.08 -0.10 0.12 -0.55 8.43 7.82 1l7yA11 GLY 11 HA2 -0.04 0.29 0.84 -0.51 4.01 4.59 1l7yA11 GLY 11 HA3 -0.04 0.01 0.31 -0.51 4.01 3.78 1l7yA11 SER 12 H -0.05 0.10 0.11 -0.55 8.46 8.07 1l7yA11 SER 12 HA -0.05 0.22 0.71 -0.75 4.49 4.62 1l7yA11 SER 12 HB2 -0.03 -0.02 -0.08 -0.04 3.95 3.78 1l7yA11 SER 12 HB3 -0.02 -0.02 0.22 -0.04 3.93 4.06 1l7yA11 LYS 13 H -0.10 0.06 0.14 -0.55 8.42 7.97 1l7yA11 LYS 13 HA -0.05 -0.00 0.74 -0.75 4.32 4.26 1l7yA11 LYS 13 HB2 -0.06 0.17 -0.17 -0.04 1.87 1.77 1l7yA11 LYS 13 HB3 -0.04 0.08 -0.25 -0.04 1.79 1.54 1l7yA11 LYS 13 HG2 -0.06 0.03 -0.18 -0.04 1.46 1.22 1l7yA11 LYS 13 HG3 -0.09 -0.25 0.02 -0.04 1.46 1.10 1l7yA11 LYS 13 HD2 -0.09 0.07 -0.33 -0.04 1.69 1.29 1l7yA11 LYS 13 HD3 -0.06 0.07 -0.18 -0.04 1.68 1.48 1l7yA11 LYS 13 HE2 -0.06 0.09 -0.10 -0.04 2.99 2.87 1l7yA11 LYS 13 HE3 -0.09 -0.19 -0.05 -0.04 2.99 2.62 1l7yA11 VAL 14 H -0.08 0.81 0.32 -0.55 8.24 8.74 1l7yA11 VAL 14 HA -0.48 0.09 0.98 -0.75 4.13 3.97 1l7yA11 VAL 14 HB -0.31 0.13 -0.04 -0.04 2.12 1.87 1l7yA11 VAL 14 HG13 -0.21 -0.03 -0.06 -0.04 0.97 0.62 1l7yA11 VAL 14 HG23 0.23 -0.04 -0.09 -0.04 0.95 1.00 1l7yA11 THR 15 H -0.37 0.12 0.15 -0.55 8.28 7.64 1l7yA11 THR 15 HA -0.24 0.30 0.90 -0.75 4.39 4.60 1l7yA11 THR 15 HB -0.10 -0.06 -0.05 -0.04 4.32 4.07 1l7yA11 THR 15 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.16 1l7yA11 PHE 16 H 0.05 0.31 0.23 -0.55 8.34 8.38 1l7yA11 PHE 16 HA 0.12 0.15 0.97 -0.75 4.62 5.10 1l7yA11 PHE 16 HB2 0.16 -0.07 0.08 -0.04 3.15 3.28 1l7yA11 PHE 16 HB3 0.16 0.06 -0.04 -0.04 3.06 3.21 1l7yA11 PHE 16 HD2 0.13 0.13 0.05 -0.04 7.28 7.56 1l7yA11 PHE 16 HE2 0.22 -0.05 -0.09 -0.04 7.38 7.42 1l7yA11 PHE 16 HZ 0.22 0.02 -0.03 -0.04 7.32 7.49 1l7yA11 LYS 17 H 0.15 0.74 0.27 -0.55 8.42 9.03 1l7yA11 LYS 17 HA 0.19 0.30 0.88 -0.75 4.32 4.93 1l7yA11 LYS 17 HB2 -0.15 -0.03 0.12 -0.04 1.87 1.77 1l7yA11 LYS 17 HB3 -0.45 0.01 -0.07 -0.04 1.79 1.24 1l7yA11 LYS 17 HG2 -0.07 0.03 -0.16 -0.04 1.46 1.22 1l7yA11 LYS 17 HG3 0.00 -0.12 -0.31 -0.04 1.46 0.99 1l7yA11 LYS 17 HD2 -0.14 -0.06 -0.14 -0.04 1.69 1.32 1l7yA11 LYS 17 HD3 -0.48 0.03 -0.08 -0.04 1.68 1.11 1l7yA11 LYS 17 HE2 -0.08 0.00 -0.07 -0.04 2.99 2.80 1l7yA11 LYS 17 HE3 -0.05 0.02 -0.09 -0.04 2.99 2.83 1l7yA11 ILE 18 H 0.27 0.55 0.20 -0.55 8.25 8.72 1l7yA11 ILE 18 HA 0.16 0.30 0.65 -0.75 4.18 4.53 1l7yA11 ILE 18 HB 0.31 -0.01 0.06 -0.04 1.89 2.21 1l7yA11 ILE 18 HG12 0.17 0.00 -0.24 -0.04 1.49 1.38 1l7yA11 ILE 18 HG13 0.19 0.06 -0.65 -0.04 1.21 0.77 1l7yA11 ILE 18 HG23 0.17 -0.03 -0.38 -0.04 0.93 0.65 1l7yA11 ILE 18 HD13 0.22 0.01 -0.18 -0.04 0.88 0.89 1l7yA11 THR 19 H 0.15 0.36 0.23 -0.55 8.28 8.48 1l7yA11 THR 19 HA 0.55 0.19 0.87 -0.75 4.39 5.25 1l7yA11 THR 19 HB 0.31 -0.12 -0.08 -0.04 4.32 4.40 1l7yA11 THR 19 HG23 0.08 0.01 -0.04 -0.04 1.22 1.23 1l7yA11 LEU 20 H 0.14 0.24 0.07 -0.55 8.37 8.27 1l7yA11 LEU 20 HA -0.47 0.07 0.57 -0.75 4.35 3.77 1l7yA11 LEU 20 HB2 -0.10 0.07 0.12 -0.04 1.64 1.69 1l7yA11 LEU 20 HB3 -0.09 -0.09 -0.06 -0.04 1.64 1.36 1l7yA11 LEU 20 HG -0.88 0.03 0.04 -0.04 1.64 0.79 1l7yA11 LEU 20 HD13 -0.00 0.03 0.01 -0.04 0.93 0.93 1l7yA11 LEU 20 HD23 -0.14 -0.04 0.05 -0.04 0.89 0.73 1l7yA11 THR 21 H -0.14 0.45 0.34 -0.55 8.28 8.38 1l7yA11 THR 21 HA -0.02 0.16 0.58 -0.75 4.39 4.35 1l7yA11 THR 21 HB -0.03 -0.00 -0.03 -0.04 4.32 4.21 1l7yA11 THR 21 HG23 -0.04 -0.00 -0.19 -0.04 1.22 0.95 1l7yA11 SER 22 H -0.06 0.05 0.12 -0.55 8.46 8.02 1l7yA11 SER 22 HA -0.01 0.04 0.39 -0.75 4.49 4.15 1l7yA11 SER 22 HB2 -0.03 -0.03 0.18 -0.04 3.95 4.03 1l7yA11 SER 22 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.88 1l7yA11 ASP 23 H -0.03 -0.08 -0.38 -0.55 8.40 7.36 1l7yA11 ASP 23 HA 0.01 0.07 0.41 -0.75 4.63 4.37 1l7yA11 ASP 23 HB2 0.01 -0.05 -0.11 -0.04 2.71 2.52 1l7yA11 ASP 23 HB3 0.04 0.06 -0.20 -0.04 2.70 2.55 1l7yA11 PRO 24 HA 0.02 0.11 0.45 -0.51 4.44 4.51 1l7yA11 PRO 24 HB2 0.02 -0.02 0.12 -0.04 2.28 2.36 1l7yA11 PRO 24 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1l7yA11 PRO 24 HG2 0.02 -0.01 0.13 -0.04 2.03 2.13 1l7yA11 PRO 24 HG3 0.01 0.03 0.10 -0.04 2.03 2.12 1l7yA11 PRO 24 HD2 0.02 0.07 0.10 -0.04 3.68 3.83 1l7yA11 PRO 24 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 1l7yA11 LYS 25 H 0.03 0.30 0.16 -0.55 8.42 8.35 1l7yA11 LYS 25 HA 0.06 0.01 0.37 -0.75 4.32 4.00 1l7yA11 LYS 25 HB2 0.04 0.01 -0.39 -0.04 1.87 1.48 1l7yA11 LYS 25 HB3 0.06 -0.02 0.18 -0.04 1.79 1.96 1l7yA11 LYS 25 HG2 0.04 0.00 0.04 -0.04 1.46 1.50 1l7yA11 LYS 25 HG3 0.04 -0.05 -0.02 -0.04 1.46 1.39 1l7yA11 LYS 25 HD2 0.07 -0.06 -0.01 -0.04 1.69 1.64 1l7yA11 LYS 25 HD3 0.09 0.12 -0.04 -0.04 1.68 1.81 1l7yA11 LYS 25 HE2 0.05 0.01 0.03 -0.04 2.99 3.05 1l7yA11 LYS 25 HE3 0.06 -0.05 -0.00 -0.04 2.99 2.95 1l7yA11 LEU 26 H 0.05 0.18 0.29 -0.55 8.37 8.34 1l7yA11 LEU 26 HA 0.05 -0.03 0.35 -0.75 4.35 3.97 1l7yA11 LEU 26 HB2 0.10 0.06 -0.74 -0.04 1.64 1.01 1l7yA11 LEU 26 HB3 0.18 0.04 0.01 -0.04 1.64 1.84 1l7yA11 LEU 26 HG 0.07 -0.01 0.08 -0.04 1.64 1.74 1l7yA11 LEU 26 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.80 1l7yA11 LEU 26 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.95 1l7yA11 PRO 27 HA -0.15 0.01 0.49 -0.51 4.44 4.29 1l7yA11 PRO 27 HB2 -0.19 0.09 -0.02 -0.04 2.28 2.12 1l7yA11 PRO 27 HB3 -0.14 -0.02 0.09 -0.04 2.02 1.91 1l7yA11 PRO 27 HG2 -0.06 0.06 0.10 -0.04 2.03 2.09 1l7yA11 PRO 27 HG3 -0.05 0.01 0.09 -0.04 2.03 2.04 1l7yA11 PRO 27 HD2 0.07 0.13 0.21 -0.04 3.68 4.05 1l7yA11 PRO 27 HD3 0.02 0.08 0.20 -0.04 3.65 3.90 1l7yA11 PHE 28 H -0.60 0.05 0.14 -0.55 8.34 7.38 1l7yA11 PHE 28 HA 0.22 0.21 0.63 -0.75 4.62 4.93 1l7yA11 PHE 28 HB2 0.12 -0.06 -0.34 -0.04 3.15 2.82 1l7yA11 PHE 28 HB3 0.11 0.04 -0.16 -0.04 3.06 3.02 1l7yA11 PHE 28 HD2 0.06 0.06 -0.27 -0.04 7.28 7.08 1l7yA11 PHE 28 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.30 1l7yA11 PHE 28 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.26 1l7yA11 LYS 29 H 0.27 0.65 0.28 -0.55 8.42 9.07 1l7yA11 LYS 29 HA -0.02 0.12 0.77 -0.75 4.32 4.43 1l7yA11 LYS 29 HB2 -0.02 0.07 0.18 -0.04 1.87 2.05 1l7yA11 LYS 29 HB3 0.02 -0.03 -0.08 -0.04 1.79 1.65 1l7yA11 LYS 29 HG2 -0.18 -0.03 -0.02 -0.04 1.46 1.19 1l7yA11 LYS 29 HG3 -0.19 0.01 -0.04 -0.04 1.46 1.20 1l7yA11 LYS 29 HD2 -0.94 0.02 -0.04 -0.04 1.69 0.70 1l7yA11 LYS 29 HD3 -1.13 0.02 -0.13 -0.04 1.68 0.40 1l7yA11 LYS 29 HE2 -0.61 0.17 -0.20 -0.04 2.99 2.31 1l7yA11 LYS 29 HE3 -0.33 -0.07 -0.09 -0.04 2.99 2.46 1l7yA11 VAL 30 H 0.08 0.17 0.14 -0.55 8.24 8.09 1l7yA11 VAL 30 HA 0.19 0.30 0.85 -0.75 4.13 4.71 1l7yA11 VAL 30 HB 0.08 -0.01 0.16 -0.04 2.12 2.30 1l7yA11 VAL 30 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.82 1l7yA11 VAL 30 HG23 0.29 0.00 -0.12 -0.04 0.95 1.07 1l7yA11 LEU 31 H 0.18 0.70 0.32 -0.55 8.37 9.02 1l7yA11 LEU 31 HA 0.03 0.16 0.91 -0.75 4.35 4.70 1l7yA11 LEU 31 HB2 0.24 0.08 0.13 -0.04 1.64 2.05 1l7yA11 LEU 31 HB3 0.21 -0.05 -0.01 -0.04 1.64 1.75 1l7yA11 LEU 31 HG 0.06 0.07 -0.22 -0.04 1.64 1.51 1l7yA11 LEU 31 HD13 0.15 0.02 -0.10 -0.04 0.93 0.96 1l7yA11 LEU 31 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1l7yA11 SER 32 H -0.01 0.24 0.09 -0.55 8.46 8.23 1l7yA11 SER 32 HA -0.05 0.22 0.89 -0.75 4.49 4.80 1l7yA11 SER 32 HB2 -0.03 0.03 0.11 -0.04 3.95 4.02 1l7yA11 SER 32 HB3 -0.04 -0.02 -0.08 -0.04 3.93 3.74 1l7yA11 VAL 33 H 0.02 0.59 0.28 -0.55 8.24 8.58 1l7yA11 VAL 33 HA 0.00 0.22 0.90 -0.75 4.13 4.49 1l7yA11 VAL 33 HB 0.09 0.00 0.12 -0.04 2.12 2.29 1l7yA11 VAL 33 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 1l7yA11 VAL 33 HG23 0.31 -0.01 -0.01 -0.04 0.95 1.19 1l7yA11 PRO 34 HA -0.00 0.19 0.69 -0.51 4.44 4.80 1l7yA11 PRO 34 HB2 0.01 0.06 -0.04 -0.04 2.28 2.27 1l7yA11 PRO 34 HB3 -0.00 0.10 0.13 -0.04 2.02 2.21 1l7yA11 PRO 34 HG2 0.03 -0.04 0.09 -0.04 2.03 2.06 1l7yA11 PRO 34 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 1l7yA11 PRO 34 HD2 0.03 0.06 0.27 -0.04 3.68 4.00 1l7yA11 PRO 34 HD3 0.00 0.23 0.24 -0.04 3.65 4.08 1l7yA11 GLU 35 H 0.00 0.34 0.11 -0.55 8.60 8.51 1l7yA11 GLU 35 HA 0.07 -0.08 0.42 -0.75 4.29 3.94 1l7yA11 GLU 35 HB2 0.00 0.09 0.13 -0.04 2.09 2.27 1l7yA11 GLU 35 HB3 0.02 0.02 0.14 -0.04 1.99 2.13 1l7yA11 GLU 35 HG2 0.01 -0.26 -0.02 -0.04 2.34 2.04 1l7yA11 GLU 35 HG3 -0.01 -0.04 -0.12 -0.04 2.34 2.13 1l7yA11 SER 36 H 0.08 0.29 0.43 -0.55 8.46 8.71 1l7yA11 SER 36 HA 0.04 0.09 0.30 -0.75 4.49 4.17 1l7yA11 SER 36 HB2 0.03 0.00 -0.61 -0.04 3.95 3.34 1l7yA11 SER 36 HB3 0.04 -0.01 -0.15 -0.04 3.93 3.76 1l7yA11 THR 37 H 0.07 0.33 0.23 -0.55 8.28 8.36 1l7yA11 THR 37 HA 0.07 0.13 0.51 -0.75 4.39 4.34 1l7yA11 THR 37 HB 0.09 0.04 0.08 -0.04 4.32 4.49 1l7yA11 THR 37 HG23 0.06 0.02 0.10 -0.04 1.22 1.36 1l7yA11 PRO 38 HA 0.10 0.03 0.53 -0.51 4.44 4.59 1l7yA11 PRO 38 HB2 0.07 -0.12 0.01 -0.04 2.28 2.20 1l7yA11 PRO 38 HB3 0.06 0.15 0.06 -0.04 2.02 2.26 1l7yA11 PRO 38 HG2 0.05 -0.08 0.10 -0.04 2.03 2.06 1l7yA11 PRO 38 HG3 0.05 0.16 0.10 -0.04 2.03 2.30 1l7yA11 PRO 38 HD2 0.07 0.07 0.27 -0.04 3.68 4.04 1l7yA11 PRO 38 HD3 0.06 0.28 0.30 -0.04 3.65 4.25 1l7yA11 PHE 39 H 0.20 0.76 0.29 -0.55 8.34 9.03 1l7yA11 PHE 39 HA -0.04 0.04 0.39 -0.75 4.62 4.25 1l7yA11 PHE 39 HB2 -0.04 0.19 0.12 -0.04 3.15 3.38 1l7yA11 PHE 39 HB3 -0.02 -0.11 0.11 -0.04 3.06 3.00 1l7yA11 PHE 39 HD2 -0.15 -0.03 -0.30 -0.04 7.28 6.76 1l7yA11 PHE 39 HE2 -0.26 0.09 -0.15 -0.04 7.38 7.02 1l7yA11 PHE 39 HZ -0.12 0.07 -0.10 -0.04 7.32 7.13 1l7yA11 THR 40 H 0.08 0.07 -0.43 -0.55 8.28 7.45 1l7yA11 THR 40 HA -0.05 0.13 0.41 -0.75 4.39 4.13 1l7yA11 THR 40 HB -0.00 0.05 -0.00 -0.04 4.32 4.33 1l7yA11 THR 40 HG23 0.04 0.00 0.04 -0.04 1.22 1.26 1l7yA11 ALA 41 H 0.02 0.18 -0.24 -0.55 8.40 7.82 1l7yA11 ALA 41 HA 0.02 0.10 0.49 -0.75 4.34 4.20 1l7yA11 ALA 41 HB3 0.12 0.04 0.06 -0.04 1.41 1.59 1l7yA11 VAL 42 H -0.02 0.30 -0.16 -0.55 8.24 7.81 1l7yA11 VAL 42 HA 0.09 0.04 0.35 -0.75 4.13 3.86 1l7yA11 VAL 42 HB -0.41 0.00 0.12 -0.04 2.12 1.80 1l7yA11 VAL 42 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 1l7yA11 VAL 42 HG23 0.14 -0.01 -0.10 -0.04 0.95 0.95 1l7yA11 LEU 43 H -0.58 0.71 -0.10 -0.55 8.37 7.85 1l7yA11 LEU 43 HA -0.31 0.01 0.31 -0.75 4.35 3.61 1l7yA11 LEU 43 HB2 -0.87 0.00 0.07 -0.04 1.64 0.80 1l7yA11 LEU 43 HB3 -0.26 0.07 0.04 -0.04 1.64 1.44 1l7yA11 LEU 43 HG -0.14 -0.07 -0.04 -0.04 1.64 1.34 1l7yA11 LEU 43 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.79 1l7yA11 LEU 43 HD23 -0.06 0.03 -0.15 -0.04 0.89 0.67 1l7yA11 LYS 44 H -0.11 0.29 -0.51 -0.55 8.42 7.52 1l7yA11 LYS 44 HA -0.08 -0.04 0.42 -0.75 4.32 3.87 1l7yA11 LYS 44 HB2 -0.08 0.26 0.30 -0.04 1.87 2.30 1l7yA11 LYS 44 HB3 -0.22 0.00 0.06 -0.04 1.79 1.60 1l7yA11 LYS 44 HG2 -0.12 -0.07 0.08 -0.04 1.46 1.32 1l7yA11 LYS 44 HG3 -0.08 0.01 0.05 -0.04 1.46 1.40 1l7yA11 LYS 44 HD2 -0.08 -0.02 -0.00 -0.04 1.69 1.54 1l7yA11 LYS 44 HD3 -0.13 -0.00 0.01 -0.04 1.68 1.52 1l7yA11 LYS 44 HE2 -0.17 -0.02 -0.01 -0.04 2.99 2.76 1l7yA11 LYS 44 HE3 -0.11 -0.01 -0.00 -0.04 2.99 2.82 1l7yA11 PHE 45 H 0.11 0.58 -0.10 -0.55 8.34 8.38 1l7yA11 PHE 45 HA -0.01 0.01 0.42 -0.75 4.62 4.28 1l7yA11 PHE 45 HB2 -0.01 0.13 0.18 -0.04 3.15 3.40 1l7yA11 PHE 45 HB3 0.01 -0.01 -0.05 -0.04 3.06 2.97 1l7yA11 PHE 45 HD2 -0.00 0.08 0.01 -0.04 7.28 7.33 1l7yA11 PHE 45 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.32 1l7yA11 PHE 45 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 1l7yA11 ALA 46 H 0.12 0.53 -0.18 -0.55 8.40 8.32 1l7yA11 ALA 46 HA 0.13 0.01 0.33 -0.75 4.34 4.06 1l7yA11 ALA 46 HB3 0.14 0.01 0.00 -0.04 1.41 1.53 1l7yA11 ALA 47 H 0.06 0.62 -0.21 -0.55 8.40 8.32 1l7yA11 ALA 47 HA 0.19 0.00 0.29 -0.75 4.34 4.06 1l7yA11 ALA 47 HB3 0.03 0.02 -0.15 -0.04 1.41 1.26 1l7yA11 GLU 48 H 0.01 0.56 -0.17 -0.55 8.60 8.46 1l7yA11 GLU 48 HA -0.00 0.01 0.42 -0.75 4.29 3.96 1l7yA11 GLU 48 HB2 -0.12 0.03 0.14 -0.04 2.09 2.09 1l7yA11 GLU 48 HB3 -0.03 0.08 0.18 -0.04 1.99 2.17 1l7yA11 GLU 48 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.32 1l7yA11 GLU 48 HG3 -0.10 -0.06 0.02 -0.04 2.34 2.15 1l7yA11 GLU 49 H 0.05 0.61 -0.17 -0.55 8.60 8.54 1l7yA11 GLU 49 HA -0.03 0.01 0.47 -0.75 4.29 3.98 1l7yA11 GLU 49 HB2 -0.05 0.13 0.15 -0.04 2.09 2.28 1l7yA11 GLU 49 HB3 -0.22 -0.02 -0.01 -0.04 1.99 1.69 1l7yA11 GLU 49 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 1l7yA11 GLU 49 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 1l7yA11 PHE 50 H 0.12 0.33 -0.41 -0.55 8.34 7.83 1l7yA11 PHE 50 HA 0.02 0.07 0.55 -0.75 4.62 4.51 1l7yA11 PHE 50 HB2 0.03 0.11 0.11 -0.04 3.15 3.35 1l7yA11 PHE 50 HB3 0.02 -0.07 0.03 -0.04 3.06 3.00 1l7yA11 PHE 50 HD2 0.03 0.06 -0.05 -0.04 7.28 7.28 1l7yA11 PHE 50 HE2 0.06 0.02 -0.06 -0.04 7.38 7.36 1l7yA11 PHE 50 HZ 0.08 -0.03 0.20 -0.04 7.32 7.53 1l7yA11 LYS 51 H 0.07 0.30 -0.61 -0.55 8.42 7.63 1l7yA11 LYS 51 HA 0.03 -0.00 0.28 -0.75 4.32 3.87 1l7yA11 LYS 51 HB2 0.06 0.23 -0.16 -0.04 1.87 1.96 1l7yA11 LYS 51 HB3 0.02 -0.10 0.22 -0.04 1.79 1.88 1l7yA11 LYS 51 HG2 0.01 -0.08 0.02 -0.04 1.46 1.36 1l7yA11 LYS 51 HG3 0.02 0.10 -0.07 -0.04 1.46 1.47 1l7yA11 LYS 51 HD2 0.03 0.04 -0.12 -0.04 1.69 1.60 1l7yA11 LYS 51 HD3 0.01 -0.09 -0.02 -0.04 1.68 1.54 1l7yA11 LYS 51 HE2 -0.01 -0.10 -0.01 -0.04 2.99 2.84 1l7yA11 LYS 51 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1l7yA11 VAL 52 H 0.09 0.62 -0.09 -0.55 8.24 8.31 1l7yA11 VAL 52 HA 0.06 0.16 0.76 -0.75 4.13 4.35 1l7yA11 VAL 52 HB 0.14 0.02 -0.08 -0.04 2.12 2.15 1l7yA11 VAL 52 HG13 0.07 0.06 -0.22 -0.04 0.97 0.84 1l7yA11 VAL 52 HG23 0.12 -0.05 -0.18 -0.04 0.95 0.80 1l7yA11 PRO 53 HA 0.02 0.05 0.45 -0.51 4.44 4.45 1l7yA11 PRO 53 HB2 0.02 -0.17 -0.02 -0.04 2.28 2.07 1l7yA11 PRO 53 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 1l7yA11 PRO 53 HG2 0.08 0.07 0.00 -0.04 2.03 2.14 1l7yA11 PRO 53 HG3 0.17 0.06 0.04 -0.04 2.03 2.25 1l7yA11 PRO 53 HD2 0.29 0.15 0.10 -0.04 3.68 4.18 1l7yA11 PRO 53 HD3 0.15 0.20 0.14 -0.04 3.65 4.10 1l7yA11 ALA 54 H -0.01 0.16 0.17 -0.55 8.40 8.17 1l7yA11 ALA 54 HA -0.01 0.17 0.39 -0.75 4.34 4.13 1l7yA11 ALA 54 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 1l7yA11 ALA 55 H -0.02 0.01 -0.07 -0.55 8.40 7.78 1l7yA11 ALA 55 HA -0.02 0.10 0.44 -0.75 4.34 4.10 1l7yA11 ALA 55 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1l7yA11 THR 56 H -0.01 0.02 -0.52 -0.55 8.28 7.21 1l7yA11 THR 56 HA -0.04 0.19 0.80 -0.75 4.39 4.59 1l7yA11 THR 56 HB -0.10 0.05 0.10 -0.04 4.32 4.32 1l7yA11 THR 56 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.17 1l7yA11 SER 57 H -0.02 0.33 -0.43 -0.55 8.46 7.79 1l7yA11 SER 57 HA -0.04 -0.01 0.91 -0.75 4.49 4.59 1l7yA11 SER 57 HB2 -0.02 -0.03 -0.02 -0.04 3.95 3.85 1l7yA11 SER 57 HB3 -0.00 0.07 -0.19 -0.04 3.93 3.77 1l7yA11 ALA 58 H -0.03 0.47 0.44 -0.55 8.40 8.74 1l7yA11 ALA 58 HA 0.02 0.18 0.92 -0.75 4.34 4.70 1l7yA11 ALA 58 HB3 0.00 0.01 0.00 -0.04 1.41 1.39 1l7yA11 ILE 59 H 0.09 0.48 0.26 -0.55 8.25 8.52 1l7yA11 ILE 59 HA 0.02 0.14 1.23 -0.75 4.18 4.82 1l7yA11 ILE 59 HB 0.35 -0.05 0.10 -0.04 1.89 2.25 1l7yA11 ILE 59 HG12 0.07 0.05 -0.08 -0.04 1.49 1.48 1l7yA11 ILE 59 HG13 0.03 0.01 -0.37 -0.04 1.21 0.83 1l7yA11 ILE 59 HG23 0.14 0.03 -0.07 -0.04 0.93 0.98 1l7yA11 ILE 59 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 1l7yA11 ILE 60 H -0.02 0.31 0.21 -0.55 8.25 8.20 1l7yA11 ILE 60 HA -0.10 0.12 1.05 -0.75 4.18 4.50 1l7yA11 ILE 60 HB -0.05 -0.08 -0.03 -0.04 1.89 1.69 1l7yA11 ILE 60 HG12 -0.04 -0.03 -0.16 -0.04 1.49 1.23 1l7yA11 ILE 60 HG13 -0.04 -0.05 -0.13 -0.04 1.21 0.95 1l7yA11 ILE 60 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.68 1l7yA11 ILE 60 HD13 -0.03 0.01 -0.21 -0.04 0.88 0.61 1l7yA11 THR 61 H -0.12 0.08 0.33 -0.55 8.28 8.02 1l7yA11 THR 61 HA -0.11 0.26 0.90 -0.75 4.39 4.68 1l7yA11 THR 61 HB -0.07 -0.30 0.17 -0.04 4.32 4.08 1l7yA11 THR 61 HG23 -0.01 0.05 0.13 -0.04 1.22 1.36 1l7yA11 ASN 62 H -0.04 0.41 0.03 -0.55 8.53 8.38 1l7yA11 ASN 62 HA -0.02 0.10 0.21 -0.75 4.76 4.30 1l7yA11 ASN 62 HB2 -0.03 0.01 0.05 -0.04 2.88 2.87 1l7yA11 ASN 62 HB3 -0.02 0.03 -0.08 -0.04 2.79 2.68 1l7yA11 ASN 62 HD21 -0.02 -0.04 -0.30 -0.04 7.03 6.62 1l7yA11 ASN 62 HD22 -0.02 0.06 -0.06 -0.04 7.74 7.68 1l7yA11 ASP 63 H -0.02 -0.05 -0.41 -0.55 8.40 7.38 1l7yA11 ASP 63 HA -0.01 0.13 0.53 -0.75 4.63 4.53 1l7yA11 ASP 63 HB2 0.00 -0.11 0.05 -0.04 2.71 2.61 1l7yA11 ASP 63 HB3 -0.00 0.05 -0.04 -0.04 2.70 2.66 1l7yA11 GLY 64 H -0.03 -0.14 -0.10 -0.55 8.43 7.62 1l7yA11 GLY 64 HA2 -0.03 0.07 0.20 -0.51 4.01 3.74 1l7yA11 GLY 64 HA3 -0.02 0.18 0.69 -0.51 4.01 4.35 1l7yA11 VAL 65 H -0.06 0.02 0.21 -0.55 8.24 7.86 1l7yA11 VAL 65 HA -0.02 0.23 0.90 -0.75 4.13 4.48 1l7yA11 VAL 65 HB -0.12 -0.06 0.13 -0.04 2.12 2.02 1l7yA11 VAL 65 HG13 0.09 0.03 -0.14 -0.04 0.97 0.91 1l7yA11 VAL 65 HG23 0.04 0.01 -0.20 -0.04 0.95 0.76 1l7yA11 GLY 66 H -0.03 0.21 0.05 -0.55 8.43 8.11 1l7yA11 GLY 66 HA2 -0.06 0.05 0.46 -0.51 4.01 3.95 1l7yA11 GLY 66 HA3 -0.03 0.03 0.31 -0.51 4.01 3.81 1l7yA11 VAL 67 H -0.14 0.38 0.52 -0.55 8.24 8.45 1l7yA11 VAL 67 HA -0.11 -0.05 0.52 -0.75 4.13 3.74 1l7yA11 VAL 67 HB -0.19 0.16 0.19 -0.04 2.12 2.24 1l7yA11 VAL 67 HG13 -0.50 -0.02 -0.02 -0.04 0.97 0.39 1l7yA11 VAL 67 HG23 -0.79 0.02 0.01 -0.04 0.95 0.15 1l7yA11 ASN 68 H -0.02 0.08 0.24 -0.55 8.53 8.29 1l7yA11 ASN 68 HA 0.11 0.23 0.90 -0.75 4.76 5.25 1l7yA11 ASN 68 HB2 0.03 -0.07 0.06 -0.04 2.88 2.86 1l7yA11 ASN 68 HB3 0.05 0.05 0.00 -0.04 2.79 2.85 1l7yA11 ASN 68 HD21 0.01 -0.04 0.00 -0.04 7.03 6.96 1l7yA11 ASN 68 HD22 0.00 -0.01 -0.08 -0.04 7.74 7.61 1l7yA11 PRO 69 HA 0.42 -0.00 0.33 -0.51 4.44 4.67 1l7yA11 PRO 69 HB2 0.04 -0.04 0.18 -0.04 2.28 2.42 1l7yA11 PRO 69 HB3 -0.01 0.09 -0.04 -0.04 2.02 2.02 1l7yA11 PRO 69 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 1l7yA11 PRO 69 HG3 0.02 0.20 0.11 -0.04 2.03 2.31 1l7yA11 PRO 69 HD2 0.06 0.12 0.13 -0.04 3.68 3.96 1l7yA11 PRO 69 HD3 0.10 0.21 0.26 -0.04 3.65 4.18 1l7yA11 ALA 70 H 0.12 0.48 -0.01 -0.55 8.40 8.44 1l7yA11 ALA 70 HA 0.05 0.19 0.83 -0.75 4.34 4.67 1l7yA11 ALA 70 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 1l7yA11 GLN 71 H 0.08 0.06 0.23 -0.55 8.47 8.29 1l7yA11 GLN 71 HA 0.03 0.28 0.93 -0.75 4.36 4.85 1l7yA11 GLN 71 HB2 -0.01 -0.01 0.11 -0.04 2.15 2.21 1l7yA11 GLN 71 HB3 -0.01 0.05 -0.05 -0.04 2.02 1.97 1l7yA11 GLN 71 HG2 -0.08 -0.09 0.14 -0.04 2.40 2.33 1l7yA11 GLN 71 HG3 -0.10 0.04 -0.16 -0.04 2.39 2.13 1l7yA11 GLN 71 HE21 -0.05 0.01 0.10 -0.04 6.97 6.98 1l7yA11 GLN 71 HE22 -0.02 0.02 0.03 -0.04 7.69 7.68 1l7yA11 PRO 72 HA 0.09 0.07 0.52 -0.51 4.44 4.61 1l7yA11 PRO 72 HB2 0.07 -0.16 -0.01 -0.04 2.28 2.14 1l7yA11 PRO 72 HB3 0.06 0.21 -0.00 -0.04 2.02 2.25 1l7yA11 PRO 72 HG2 0.04 -0.21 0.03 -0.04 2.03 1.85 1l7yA11 PRO 72 HG3 0.04 0.27 -0.18 -0.04 2.03 2.11 1l7yA11 PRO 72 HD2 0.02 0.10 0.21 -0.04 3.68 3.96 1l7yA11 PRO 72 HD3 0.03 0.31 0.20 -0.04 3.65 4.15 1l7yA11 ALA 73 H 0.14 0.74 0.24 -0.55 8.40 8.97 1l7yA11 ALA 73 HA 0.15 0.09 0.36 -0.75 4.34 4.19 1l7yA11 ALA 73 HB3 0.32 0.09 0.05 -0.04 1.41 1.83 1l7yA11 GLY 74 H 0.13 0.13 -0.16 -0.55 8.43 7.98 1l7yA11 GLY 74 HA2 0.15 0.14 0.43 -0.51 4.01 4.22 1l7yA11 GLY 74 HA3 0.09 -0.04 0.35 -0.51 4.01 3.90 1l7yA11 ASN 75 H 0.08 0.10 -0.34 -0.55 8.53 7.82 1l7yA11 ASN 75 HA 0.03 0.09 0.43 -0.75 4.76 4.55 1l7yA11 ASN 75 HB2 0.02 -0.10 0.12 -0.04 2.88 2.87 1l7yA11 ASN 75 HB3 -0.01 0.10 -0.03 -0.04 2.79 2.80 1l7yA11 ASN 75 HD21 -0.06 0.01 -0.07 -0.04 7.03 6.87 1l7yA11 ASN 75 HD22 -0.04 0.06 -0.01 -0.04 7.74 7.71 1l7yA11 ILE 76 H 0.05 0.36 -0.25 -0.55 8.25 7.86 1l7yA11 ILE 76 HA -0.08 0.01 0.38 -0.75 4.18 3.75 1l7yA11 ILE 76 HB -0.08 0.14 0.17 -0.04 1.89 2.08 1l7yA11 ILE 76 HG12 -0.18 0.13 -0.08 -0.04 1.49 1.32 1l7yA11 ILE 76 HG13 -0.37 -0.07 -0.09 -0.04 1.21 0.64 1l7yA11 ILE 76 HG23 -0.40 0.03 -0.11 -0.04 0.93 0.41 1l7yA11 ILE 76 HD13 -1.11 -0.00 -0.02 -0.04 0.88 -0.29 1l7yA11 PHE 77 H 0.41 0.41 -0.18 -0.55 8.34 8.43 1l7yA11 PHE 77 HA 0.24 0.10 0.58 -0.75 4.62 4.78 1l7yA11 PHE 77 HB2 0.24 0.01 0.10 -0.04 3.15 3.46 1l7yA11 PHE 77 HB3 0.08 0.02 0.01 -0.04 3.06 3.13 1l7yA11 PHE 77 HD2 -0.19 0.07 -0.16 -0.04 7.28 6.96 1l7yA11 PHE 77 HE2 -0.12 0.10 -0.01 -0.04 7.38 7.32 1l7yA11 PHE 77 HZ -0.05 -0.01 -0.00 -0.04 7.32 7.21 1l7yA11 LEU 78 H 0.18 0.29 -0.22 -0.55 8.37 8.07 1l7yA11 LEU 78 HA 0.11 0.05 0.34 -0.75 4.35 4.10 1l7yA11 LEU 78 HB2 0.03 -0.04 0.14 -0.04 1.64 1.72 1l7yA11 LEU 78 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 1l7yA11 LEU 78 HG 0.12 -0.02 -0.01 -0.04 1.64 1.68 1l7yA11 LEU 78 HD13 0.04 -0.06 -0.26 -0.04 0.93 0.60 1l7yA11 LEU 78 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 1l7yA11 LYS 79 H -0.10 0.50 -0.19 -0.55 8.42 8.07 1l7yA11 LYS 79 HA -0.21 0.05 0.51 -0.75 4.32 3.92 1l7yA11 LYS 79 HB2 -0.34 0.18 0.15 -0.04 1.87 1.82 1l7yA11 LYS 79 HB3 -1.18 -0.03 -0.04 -0.04 1.79 0.49 1l7yA11 LYS 79 HG2 -0.25 -0.00 0.01 -0.04 1.46 1.17 1l7yA11 LYS 79 HG3 -0.16 -0.02 -0.02 -0.04 1.46 1.22 1l7yA11 LYS 79 HD2 -0.11 -0.04 -0.03 -0.04 1.69 1.47 1l7yA11 LYS 79 HD3 -0.20 -0.02 -0.04 -0.04 1.68 1.38 1l7yA11 LYS 79 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.83 1l7yA11 LYS 79 HE3 -0.07 0.00 -0.02 -0.04 2.99 2.86 1l7yA11 HIS 80 H -0.32 0.43 0.03 -0.55 8.41 8.00 1l7yA11 HIS 80 HA -0.08 0.12 0.86 -0.75 4.63 4.77 1l7yA11 HIS 80 HB2 -0.11 0.05 0.09 -0.04 3.26 3.24 1l7yA11 HIS 80 HB3 -0.09 -0.07 0.05 -0.04 3.20 3.04 1l7yA11 HIS 80 HD2 -0.24 0.01 0.08 -0.04 6.97 6.78 1l7yA11 HIS 80 HE1 -0.07 -0.02 -0.10 -0.04 7.75 7.51 1l7yA11 GLY 81 H -0.05 0.40 0.24 -0.55 8.43 8.47 1l7yA11 GLY 81 HA2 -1.26 0.11 0.43 -0.51 4.01 2.78 1l7yA11 GLY 81 HA3 -0.55 0.09 0.98 -0.51 4.01 4.02 1l7yA11 SER 82 H -0.43 0.10 0.18 -0.55 8.46 7.76 1l7yA11 SER 82 HA 0.11 0.27 0.99 -0.75 4.49 5.10 1l7yA11 SER 82 HB2 0.03 -0.10 -0.03 -0.04 3.95 3.81 1l7yA11 SER 82 HB3 0.11 0.07 0.04 -0.04 3.93 4.11 1l7yA11 GLU 83 H -0.11 0.01 0.10 -0.55 8.60 8.06 1l7yA11 GLU 83 HA -0.06 0.10 0.55 -0.75 4.29 4.12 1l7yA11 GLU 83 HB2 -0.06 -0.01 0.21 -0.04 2.09 2.18 1l7yA11 GLU 83 HB3 -0.05 -0.06 0.10 -0.04 1.99 1.94 1l7yA11 GLU 83 HG2 -0.06 0.02 0.05 -0.04 2.34 2.31 1l7yA11 GLU 83 HG3 -0.09 0.07 0.07 -0.04 2.34 2.35 1l7yA11 LEU 84 H 0.01 0.59 0.52 -0.55 8.37 8.94 1l7yA11 LEU 84 HA -0.02 0.00 0.89 -0.75 4.35 4.47 1l7yA11 LEU 84 HB2 0.12 0.07 -0.12 -0.04 1.64 1.67 1l7yA11 LEU 84 HB3 0.07 -0.01 0.04 -0.04 1.64 1.70 1l7yA11 LEU 84 HG 0.02 0.04 -0.80 -0.04 1.64 0.86 1l7yA11 LEU 84 HD13 0.13 -0.02 -0.18 -0.04 0.93 0.82 1l7yA11 LEU 84 HD23 -0.17 0.02 -0.10 -0.04 0.89 0.61 1l7yA11 ARG 85 H 0.00 0.71 0.33 -0.55 8.46 8.94 1l7yA11 ARG 85 HA 0.04 -0.02 0.90 -0.75 4.34 4.51 1l7yA11 ARG 85 HB2 -0.02 -0.04 -0.30 -0.04 1.90 1.50 1l7yA11 ARG 85 HB3 -0.03 -0.02 -0.16 -0.04 1.80 1.55 1l7yA11 ARG 85 HG2 0.00 0.09 -0.11 -0.04 1.67 1.61 1l7yA11 ARG 85 HG3 0.02 0.10 0.02 -0.04 1.67 1.78 1l7yA11 ARG 85 HD2 -0.01 -0.12 -0.40 -0.04 3.22 2.65 1l7yA11 ARG 85 HD3 -0.01 0.01 -0.25 -0.04 3.22 2.93 1l7yA11 LEU 86 H -0.08 0.85 0.19 -0.55 8.37 8.78 1l7yA11 LEU 86 HA -0.04 0.18 0.97 -0.75 4.35 4.71 1l7yA11 LEU 86 HB2 -0.15 -0.03 -0.19 -0.04 1.64 1.23 1l7yA11 LEU 86 HB3 -0.54 -0.08 -0.00 -0.04 1.64 0.98 1l7yA11 LEU 86 HG -0.07 0.17 -0.07 -0.04 1.64 1.63 1l7yA11 LEU 86 HD13 0.13 0.00 -0.26 -0.04 0.93 0.76 1l7yA11 LEU 86 HD23 -0.22 -0.01 -0.22 -0.04 0.89 0.40 1l7yA11 ILE 87 H -0.04 0.60 0.34 -0.55 8.25 8.60 1l7yA11 ILE 87 HA -0.07 0.12 0.96 -0.75 4.18 4.44 1l7yA11 ILE 87 HB -0.04 -0.02 -0.13 -0.04 1.89 1.66 1l7yA11 ILE 87 HG12 -0.04 -0.01 -0.42 -0.04 1.49 0.98 1l7yA11 ILE 87 HG13 -0.04 0.03 -0.02 -0.04 1.21 1.14 1l7yA11 ILE 87 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1l7yA11 ILE 87 HD13 -0.03 -0.00 -0.12 -0.04 0.88 0.68 1l7yA11 PRO 88 HA -0.06 0.13 0.50 -0.51 4.44 4.51 1l7yA11 PRO 88 HB2 -0.09 0.17 0.18 -0.04 2.28 2.51 1l7yA11 PRO 88 HB3 0.03 0.05 0.09 -0.04 2.02 2.14 1l7yA11 PRO 88 HG2 -0.02 0.00 0.13 -0.04 2.03 2.09 1l7yA11 PRO 88 HG3 0.01 0.02 0.11 -0.04 2.03 2.12 1l7yA11 PRO 88 HD2 -0.04 0.09 0.16 -0.04 3.68 3.85 1l7yA11 PRO 88 HD3 -0.06 0.12 0.25 -0.04 3.65 3.93 1l7yA11 ARG 89 H -0.05 0.20 0.25 -0.55 8.46 8.31 1l7yA11 ARG 89 HA -0.05 0.06 0.56 -0.75 4.34 4.17 1l7yA11 ARG 89 HB2 -0.03 -0.04 0.08 -0.04 1.90 1.87 1l7yA11 ARG 89 HB3 -0.03 0.02 -0.04 -0.04 1.80 1.70 1l7yA11 ARG 89 HG2 -0.03 0.04 -0.07 -0.04 1.67 1.58 1l7yA11 ARG 89 HG3 -0.03 -0.05 -0.14 -0.04 1.67 1.41 1l7yA11 ARG 89 HD2 -0.01 0.01 -0.09 -0.04 3.22 3.09 1l7yA11 ARG 89 HD3 -0.02 0.01 -0.08 -0.04 3.22 3.09 1l7yA11 ASP 90 H -0.07 0.29 0.18 -0.55 8.40 8.26 1l7yA11 ASP 90 HA -0.06 0.08 0.54 -0.75 4.63 4.44 1l7yA11 ASP 90 HB2 -0.10 -0.19 0.11 -0.04 2.71 2.49 1l7yA11 ASP 90 HB3 -0.13 0.46 -0.18 -0.04 2.70 2.81 1l7yA11 ARG 91 H -0.05 0.11 0.12 -0.55 8.46 8.09 1l7yA11 ARG 91 HA -0.03 0.13 0.61 -0.75 4.34 4.30 1l7yA11 ARG 91 HB2 -0.03 -0.03 0.21 -0.04 1.90 2.02 1l7yA11 ARG 91 HB3 -0.02 0.01 0.03 -0.04 1.80 1.79 1l7yA11 ARG 91 HG2 -0.02 0.02 -0.03 -0.04 1.67 1.60 1l7yA11 ARG 91 HG3 -0.02 0.00 0.03 -0.04 1.67 1.64 1l7yA11 ARG 91 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1l7yA11 ARG 91 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1l7yA11 VAL 92 H -0.03 0.11 0.15 -0.55 8.24 7.92 1l7yA11 VAL 92 HA -0.02 0.22 0.84 -0.75 4.13 4.41 1l7yA11 VAL 92 HB -0.01 0.04 -0.07 -0.04 2.12 2.04 1l7yA11 VAL 92 HG13 -0.01 -0.00 0.01 -0.04 0.97 0.93 1l7yA11 VAL 92 HG23 0.01 0.01 -0.06 -0.04 0.95 0.86 1l7yA11 GLY 93 H 0.01 0.19 -0.01 -0.55 8.43 8.07 1l7yA11 GLY 93 HA2 0.09 0.00 0.34 -0.51 4.01 3.93 1l7yA11 GLY 93 HA3 0.07 0.20 0.85 -0.51 4.01 4.62 1l7yA11 HIS 94 H -0.28 0.28 -0.25 -0.55 8.41 7.62 1l7yA11 HIS 94 HA -0.01 0.12 0.28 -0.75 4.63 4.27 1l7yA11 HIS 94 HB2 -0.01 0.01 0.05 -0.04 3.26 3.27 1l7yA11 HIS 94 HB3 -0.01 0.15 -0.12 -0.04 3.20 3.18 1l7yA11 HIS 94 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.90 1l7yA11 HIS 94 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66