============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 15 1.000 37.811 48.885 37.492 -99.200 -91.000 TYR 18 0.840 36.646 41.802 31.242 -99.200 -91.000 PHE 44 1.000 48.290 36.124 38.746 -99.200 -91.000 PHE 71 1.000 36.996 53.791 39.317 -99.200 -91.000 PHE 74 1.000 42.531 46.904 36.413 -99.200 -91.000 PHE 77 1.000 47.740 44.363 45.103 -99.200 -91.000 HIS 86 0.900 54.513 38.249 32.176 -99.200 -91.000 TYR 88 0.840 62.896 36.975 36.689 -99.200 -91.000 PHE 89 1.000 58.200 36.916 29.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozoA11 MET 1 HA -0.00 -0.18 0.15 -0.75 4.52 3.73 1ozoA11 MET 1 HB2 -0.01 0.02 -0.00 -0.04 2.15 2.12 1ozoA11 MET 1 HB3 -0.00 0.03 -0.02 -0.04 2.03 2.00 1ozoA11 MET 1 HG2 0.00 0.03 -0.18 -0.04 2.63 2.44 1ozoA11 MET 1 HG3 0.00 -0.08 -0.33 -0.04 2.56 2.11 1ozoA11 MET 1 HE3 -0.00 0.01 -0.06 -0.04 2.10 2.01 1ozoA11 THR 2 H 0.00 -0.05 0.10 -0.55 8.28 7.78 1ozoA11 THR 2 HA 0.00 0.25 0.64 -0.75 4.39 4.52 1ozoA11 THR 2 HB 0.00 -0.03 0.17 -0.04 4.32 4.42 1ozoA11 THR 2 HG23 -0.00 0.09 -0.22 -0.04 1.22 1.05 1ozoA11 GLU 3 H 0.00 0.23 0.15 -0.55 8.60 8.44 1ozoA11 GLU 3 HA 0.01 0.14 0.48 -0.75 4.29 4.16 1ozoA11 GLU 3 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 1ozoA11 GLU 3 HB3 0.00 0.08 0.09 -0.04 1.99 2.13 1ozoA11 GLU 3 HG2 0.00 0.06 0.07 -0.04 2.34 2.43 1ozoA11 GLU 3 HG3 0.00 -0.05 0.15 -0.04 2.34 2.40 1ozoA11 LEU 4 H 0.00 0.09 -0.06 -0.55 8.37 7.86 1ozoA11 LEU 4 HA 0.00 0.14 0.44 -0.75 4.35 4.18 1ozoA11 LEU 4 HB2 0.00 0.06 0.11 -0.04 1.64 1.77 1ozoA11 LEU 4 HB3 0.00 -0.07 0.10 -0.04 1.64 1.63 1ozoA11 LEU 4 HG 0.00 0.01 -0.03 -0.04 1.64 1.59 1ozoA11 LEU 4 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 1ozoA11 LEU 4 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 1ozoA11 GLU 5 H 0.00 0.03 -0.16 -0.55 8.60 7.93 1ozoA11 GLU 5 HA 0.01 0.12 0.45 -0.75 4.29 4.11 1ozoA11 GLU 5 HB2 0.00 -0.29 0.14 -0.04 2.09 1.90 1ozoA11 GLU 5 HB3 0.00 0.11 0.07 -0.04 1.99 2.13 1ozoA11 GLU 5 HG2 0.00 0.04 -0.01 -0.04 2.34 2.32 1ozoA11 GLU 5 HG3 0.00 -0.08 0.00 -0.04 2.34 2.23 1ozoA11 ALA 6 H 0.01 0.60 -0.18 -0.55 8.40 8.28 1ozoA11 ALA 6 HA 0.01 0.06 0.56 -0.75 4.34 4.21 1ozoA11 ALA 6 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1ozoA11 ALA 7 H 0.01 0.38 -0.15 -0.55 8.40 8.09 1ozoA11 ALA 7 HA 0.03 0.06 0.54 -0.75 4.34 4.21 1ozoA11 ALA 7 HB3 0.02 0.06 0.16 -0.04 1.41 1.60 1ozoA11 MET 8 H 0.02 0.42 -0.13 -0.55 8.47 8.23 1ozoA11 MET 8 HA 0.05 -0.01 0.54 -0.75 4.52 4.35 1ozoA11 MET 8 HB2 0.02 0.06 0.18 -0.04 2.15 2.38 1ozoA11 MET 8 HB3 0.04 -0.04 0.05 -0.04 2.03 2.04 1ozoA11 MET 8 HG2 0.03 -0.04 0.05 -0.04 2.63 2.63 1ozoA11 MET 8 HG3 0.02 0.06 0.05 -0.04 2.56 2.64 1ozoA11 MET 8 HE3 0.00 0.02 -0.11 -0.04 2.10 1.97 1ozoA11 GLY 9 H 0.03 0.58 -0.19 -0.55 8.43 8.30 1ozoA11 GLY 9 HA2 0.04 -0.03 0.45 -0.51 4.01 3.95 1ozoA11 GLY 9 HA3 0.03 0.12 0.34 -0.51 4.01 3.98 1ozoA11 MET 10 H 0.05 0.47 -0.48 -0.55 8.47 7.97 1ozoA11 MET 10 HA 0.06 0.06 0.59 -0.75 4.52 4.48 1ozoA11 MET 10 HB2 0.05 0.10 0.13 -0.04 2.15 2.40 1ozoA11 MET 10 HB3 0.05 -0.04 0.11 -0.04 2.03 2.10 1ozoA11 MET 10 HG2 0.03 -0.04 -0.03 -0.04 2.63 2.56 1ozoA11 MET 10 HG3 0.03 0.20 0.20 -0.04 2.56 2.95 1ozoA11 MET 10 HE3 0.02 -0.02 -0.11 -0.04 2.10 1.95 1ozoA11 ILE 11 H 0.11 0.34 0.03 -0.55 8.25 8.18 1ozoA11 ILE 11 HA 0.23 0.10 0.87 -0.75 4.18 4.62 1ozoA11 ILE 11 HB 0.28 -0.04 0.01 -0.04 1.89 2.09 1ozoA11 ILE 11 HG12 0.11 0.09 0.23 -0.04 1.49 1.88 1ozoA11 ILE 11 HG13 0.05 -0.01 0.03 -0.04 1.21 1.24 1ozoA11 ILE 11 HG23 0.12 0.01 0.03 -0.04 0.93 1.06 1ozoA11 ILE 11 HD13 0.05 0.01 -0.04 -0.04 0.88 0.85 1ozoA11 ILE 12 H 0.17 0.81 0.08 -0.55 8.25 8.76 1ozoA11 ILE 12 HA 0.22 -0.05 0.55 -0.75 4.18 4.14 1ozoA11 ILE 12 HB 0.08 0.12 0.11 -0.04 1.89 2.15 1ozoA11 ILE 12 HG12 0.14 0.05 0.03 -0.04 1.49 1.66 1ozoA11 ILE 12 HG13 0.05 0.01 -0.07 -0.04 1.21 1.15 1ozoA11 ILE 12 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.87 1ozoA11 ILE 12 HD13 0.11 -0.03 -0.03 -0.04 0.88 0.89 1ozoA11 ASP 13 H 0.10 0.40 -0.46 -0.55 8.40 7.89 1ozoA11 ASP 13 HA 0.07 0.02 0.62 -0.75 4.63 4.58 1ozoA11 ASP 13 HB2 0.05 0.15 0.17 -0.04 2.71 3.04 1ozoA11 ASP 13 HB3 0.07 0.12 0.21 -0.04 2.70 3.06 1ozoA11 VAL 14 H 0.14 0.64 0.00 -0.55 8.24 8.47 1ozoA11 VAL 14 HA 0.11 0.02 0.41 -0.75 4.13 3.91 1ozoA11 VAL 14 HB 0.30 0.04 0.22 -0.04 2.12 2.63 1ozoA11 VAL 14 HG13 0.23 -0.01 0.03 -0.04 0.97 1.18 1ozoA11 VAL 14 HG23 0.13 0.06 0.10 -0.04 0.95 1.20 1ozoA11 PHE 15 H 0.05 0.61 -0.32 -0.55 8.34 8.13 1ozoA11 PHE 15 HA -0.46 -0.01 0.69 -0.75 4.62 4.08 1ozoA11 PHE 15 HB2 -1.91 -0.00 0.08 -0.04 3.15 1.28 1ozoA11 PHE 15 HB3 -0.29 0.17 0.17 -0.04 3.06 3.06 1ozoA11 PHE 15 HD2 -0.46 0.10 -0.15 -0.04 7.28 6.73 1ozoA11 PHE 15 HE2 -0.19 0.13 -0.09 -0.04 7.38 7.19 1ozoA11 PHE 15 HZ -0.34 0.07 0.22 -0.04 7.32 7.23 1ozoA11 SER 16 H 0.14 0.68 -0.02 -0.55 8.46 8.71 1ozoA11 SER 16 HA 0.07 -0.15 0.30 -0.75 4.49 3.95 1ozoA11 SER 16 HB2 0.06 0.05 0.12 -0.04 3.95 4.14 1ozoA11 SER 16 HB3 0.07 -0.02 0.03 -0.04 3.93 3.97 1ozoA11 ARG 17 H -0.02 0.63 -0.36 -0.55 8.46 8.16 1ozoA11 ARG 17 HA -0.10 0.07 0.52 -0.75 4.34 4.07 1ozoA11 ARG 17 HB2 -0.01 0.03 -0.04 -0.04 1.90 1.84 1ozoA11 ARG 17 HB3 0.01 0.09 0.15 -0.04 1.80 2.01 1ozoA11 ARG 17 HG2 -0.08 -0.02 -0.02 -0.04 1.67 1.51 1ozoA11 ARG 17 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 1ozoA11 ARG 17 HD2 -0.19 -0.02 -0.05 -0.04 3.22 2.92 1ozoA11 ARG 17 HD3 -0.44 0.04 -0.26 -0.04 3.22 2.52 1ozoA11 TYR 18 H -0.05 0.42 -0.05 -0.55 8.29 8.06 1ozoA11 TYR 18 HA -0.13 0.14 0.53 -0.75 4.56 4.35 1ozoA11 TYR 18 HB2 -0.21 0.16 0.25 -0.04 3.06 3.21 1ozoA11 TYR 18 HB3 -0.21 -0.09 -0.01 -0.04 2.98 2.63 1ozoA11 TYR 18 HD2 -0.06 0.04 0.03 -0.04 7.15 7.12 1ozoA11 TYR 18 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.69 1ozoA11 SER 19 H -0.54 0.64 0.16 -0.55 8.46 8.17 1ozoA11 SER 19 HA -0.29 -0.01 0.46 -0.75 4.49 3.89 1ozoA11 SER 19 HB2 -0.37 -0.03 -0.03 -0.04 3.95 3.48 1ozoA11 SER 19 HB3 -1.54 -0.07 0.10 -0.04 3.93 2.39 1ozoA11 GLY 20 H -0.19 0.12 -1.18 -0.55 8.43 6.64 1ozoA11 GLY 20 HA2 -0.10 0.23 0.23 -0.51 4.01 3.86 1ozoA11 GLY 20 HA3 -0.08 -0.00 0.27 -0.51 4.01 3.68 1ozoA11 SER 21 H -0.05 -0.09 -0.72 -0.55 8.46 7.05 1ozoA11 SER 21 HA 0.13 -0.03 0.30 -0.75 4.49 4.13 1ozoA11 SER 21 HB2 0.03 -0.00 -0.08 -0.04 3.95 3.87 1ozoA11 SER 21 HB3 0.08 -0.09 0.11 -0.04 3.93 3.99 1ozoA11 GLU 22 H -0.02 0.50 -0.13 -0.55 8.60 8.41 1ozoA11 GLU 22 HA 0.08 0.10 0.14 -0.75 4.29 3.86 1ozoA11 GLU 22 HB2 -0.05 0.06 -0.01 -0.04 2.09 2.06 1ozoA11 GLU 22 HB3 -0.01 -0.16 0.12 -0.04 1.99 1.90 1ozoA11 GLU 22 HG2 0.02 -0.00 -0.08 -0.04 2.34 2.23 1ozoA11 GLU 22 HG3 -0.02 0.15 -0.03 -0.04 2.34 2.41 1ozoA11 GLY 23 H 0.03 0.18 0.11 -0.55 8.43 8.20 1ozoA11 GLY 23 HA2 -0.11 0.04 0.76 -0.51 4.01 4.20 1ozoA11 GLY 23 HA3 -0.05 0.04 0.43 -0.51 4.01 3.92 1ozoA11 SER 24 H -0.03 0.63 0.13 -0.55 8.46 8.65 1ozoA11 SER 24 HA -0.01 0.20 0.60 -0.75 4.49 4.53 1ozoA11 SER 24 HB2 -0.02 -0.10 0.13 -0.04 3.95 3.93 1ozoA11 SER 24 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.93 1ozoA11 THR 25 H -0.03 0.14 -0.03 -0.55 8.28 7.80 1ozoA11 THR 25 HA -0.02 -0.04 0.36 -0.75 4.39 3.93 1ozoA11 THR 25 HB -0.02 0.18 0.27 -0.04 4.32 4.71 1ozoA11 THR 25 HG23 -0.02 0.02 -0.28 -0.04 1.22 0.90 1ozoA11 GLN 26 H -0.04 0.12 0.20 -0.55 8.47 8.21 1ozoA11 GLN 26 HA -0.08 0.35 0.38 -0.75 4.36 4.26 1ozoA11 GLN 26 HB2 -0.06 -0.05 0.17 -0.04 2.15 2.16 1ozoA11 GLN 26 HB3 -0.11 0.10 0.17 -0.04 2.02 2.14 1ozoA11 GLN 26 HG2 -0.05 0.05 0.15 -0.04 2.40 2.51 1ozoA11 GLN 26 HG3 -0.04 -0.09 -0.07 -0.04 2.39 2.14 1ozoA11 GLN 26 HE21 -0.04 -0.07 -0.00 -0.04 6.97 6.81 1ozoA11 GLN 26 HE22 -0.05 0.03 -0.03 -0.04 7.69 7.61 1ozoA11 THR 27 H -0.13 0.35 0.05 -0.55 8.28 8.00 1ozoA11 THR 27 HA 0.06 0.23 0.33 -0.75 4.39 4.25 1ozoA11 THR 27 HB 0.01 0.00 -0.85 -0.04 4.32 3.44 1ozoA11 THR 27 HG23 -0.03 0.04 -0.41 -0.04 1.22 0.78 1ozoA11 LEU 28 H 0.11 0.48 0.06 -0.55 8.37 8.48 1ozoA11 LEU 28 HA -0.04 0.05 0.42 -0.75 4.35 4.03 1ozoA11 LEU 28 HB2 0.14 -0.00 0.14 -0.04 1.64 1.88 1ozoA11 LEU 28 HB3 0.03 -0.02 0.12 -0.04 1.64 1.74 1ozoA11 LEU 28 HG -0.04 0.04 -0.11 -0.04 1.64 1.50 1ozoA11 LEU 28 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1ozoA11 LEU 28 HD23 0.22 0.00 -0.03 -0.04 0.89 1.04 1ozoA11 THR 29 H -0.03 0.77 0.22 -0.55 8.28 8.69 1ozoA11 THR 29 HA -0.02 0.12 0.67 -0.75 4.39 4.41 1ozoA11 THR 29 HB -0.02 0.10 0.14 -0.04 4.32 4.50 1ozoA11 THR 29 HG23 -0.03 -0.01 0.16 -0.04 1.22 1.30 1ozoA11 LYS 30 H -0.03 0.22 0.12 -0.55 8.42 8.18 1ozoA11 LYS 30 HA -0.04 0.06 0.30 -0.75 4.32 3.88 1ozoA11 LYS 30 HB2 -0.03 0.05 0.17 -0.04 1.87 2.02 1ozoA11 LYS 30 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.83 1ozoA11 LYS 30 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 1ozoA11 LYS 30 HG3 -0.03 -0.02 0.08 -0.04 1.46 1.46 1ozoA11 LYS 30 HD2 -0.02 0.01 0.06 -0.04 1.69 1.69 1ozoA11 LYS 30 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1ozoA11 LYS 30 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 1ozoA11 LYS 30 HE3 -0.02 -0.06 0.05 -0.04 2.99 2.92 1ozoA11 GLY 31 H -0.02 0.05 -0.39 -0.55 8.43 7.52 1ozoA11 GLY 31 HA2 -0.02 0.13 0.60 -0.51 4.01 4.21 1ozoA11 GLY 31 HA3 -0.01 0.10 0.26 -0.51 4.01 3.84 1ozoA11 GLU 32 H -0.02 0.17 -0.02 -0.55 8.60 8.18 1ozoA11 GLU 32 HA 0.02 0.13 0.56 -0.75 4.29 4.25 1ozoA11 GLU 32 HB2 -0.02 0.08 0.17 -0.04 2.09 2.28 1ozoA11 GLU 32 HB3 -0.04 -0.08 0.25 -0.04 1.99 2.08 1ozoA11 GLU 32 HG2 -0.03 -0.06 -0.39 -0.04 2.34 1.81 1ozoA11 GLU 32 HG3 0.10 0.09 -0.06 -0.04 2.34 2.43 1ozoA11 LEU 33 H -0.04 0.63 -0.07 -0.55 8.37 8.34 1ozoA11 LEU 33 HA -0.09 0.02 0.31 -0.75 4.35 3.85 1ozoA11 LEU 33 HB2 -0.04 0.05 -0.13 -0.04 1.64 1.48 1ozoA11 LEU 33 HB3 -0.05 0.05 -0.11 -0.04 1.64 1.49 1ozoA11 LEU 33 HG -0.06 -0.01 -0.02 -0.04 1.64 1.50 1ozoA11 LEU 33 HD13 -0.07 0.00 -0.02 -0.04 0.93 0.81 1ozoA11 LEU 33 HD23 -0.09 0.00 -0.20 -0.04 0.89 0.56 1ozoA11 LYS 34 H -0.05 0.21 -0.49 -0.55 8.42 7.53 1ozoA11 LYS 34 HA -0.06 -0.03 0.33 -0.75 4.32 3.81 1ozoA11 LYS 34 HB2 -0.03 0.14 0.21 -0.04 1.87 2.14 1ozoA11 LYS 34 HB3 -0.03 0.17 0.19 -0.04 1.79 2.08 1ozoA11 LYS 34 HG2 -0.02 0.00 -0.06 -0.04 1.46 1.35 1ozoA11 LYS 34 HG3 -0.02 0.03 0.09 -0.04 1.46 1.52 1ozoA11 LYS 34 HD2 -0.02 -0.05 0.09 -0.04 1.69 1.67 1ozoA11 LYS 34 HD3 -0.01 0.01 0.08 -0.04 1.68 1.72 1ozoA11 LYS 34 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 1ozoA11 LYS 34 HE3 -0.01 0.01 0.04 -0.04 2.99 3.00 1ozoA11 VAL 35 H -0.04 0.41 -0.10 -0.55 8.24 7.96 1ozoA11 VAL 35 HA -0.00 0.02 0.43 -0.75 4.13 3.82 1ozoA11 VAL 35 HB 0.13 -0.01 0.14 -0.04 2.12 2.35 1ozoA11 VAL 35 HG13 0.03 0.01 0.08 -0.04 0.97 1.04 1ozoA11 VAL 35 HG23 0.12 0.07 0.09 -0.04 0.95 1.18 1ozoA11 LEU 36 H -0.29 0.36 -0.46 -0.55 8.37 7.43 1ozoA11 LEU 36 HA -0.98 0.10 0.75 -0.75 4.35 3.46 1ozoA11 LEU 36 HB2 -1.52 -0.01 0.07 -0.04 1.64 0.14 1ozoA11 LEU 36 HB3 -0.43 0.23 0.14 -0.04 1.64 1.54 1ozoA11 LEU 36 HG -0.19 -0.05 -0.23 -0.04 1.64 1.13 1ozoA11 LEU 36 HD13 -0.17 0.01 0.03 -0.04 0.93 0.76 1ozoA11 LEU 36 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1ozoA11 MET 37 H -0.13 0.55 -0.05 -0.55 8.47 8.29 1ozoA11 MET 37 HA -0.06 0.02 0.12 -0.75 4.52 3.85 1ozoA11 MET 37 HB2 -0.05 0.12 0.11 -0.04 2.15 2.30 1ozoA11 MET 37 HB3 -0.01 -0.06 -0.00 -0.04 2.03 1.91 1ozoA11 MET 37 HG2 -0.11 -0.01 -0.08 -0.04 2.63 2.39 1ozoA11 MET 37 HG3 -0.09 0.02 -0.16 -0.04 2.56 2.29 1ozoA11 MET 37 HE3 -0.12 0.00 -0.05 -0.04 2.10 1.88 1ozoA11 GLU 38 H -0.03 0.26 -0.02 -0.55 8.60 8.26 1ozoA11 GLU 38 HA 0.01 0.06 0.61 -0.75 4.29 4.21 1ozoA11 GLU 38 HB2 0.01 0.06 -0.06 -0.04 2.09 2.06 1ozoA11 GLU 38 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 1ozoA11 GLU 38 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1ozoA11 GLU 38 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.33 1ozoA11 LYS 39 H -0.01 0.01 -0.52 -0.55 8.42 7.34 1ozoA11 LYS 39 HA 0.03 0.13 0.60 -0.75 4.32 4.33 1ozoA11 LYS 39 HB2 0.06 0.06 0.13 -0.04 1.87 2.07 1ozoA11 LYS 39 HB3 0.08 -0.00 0.05 -0.04 1.79 1.88 1ozoA11 LYS 39 HG2 0.03 -0.05 -0.12 -0.04 1.46 1.28 1ozoA11 LYS 39 HG3 0.17 0.06 0.07 -0.04 1.46 1.72 1ozoA11 LYS 39 HD2 0.06 0.01 -0.04 -0.04 1.69 1.67 1ozoA11 LYS 39 HD3 0.04 -0.11 -0.23 -0.04 1.68 1.34 1ozoA11 LYS 39 HE2 0.10 0.01 0.03 -0.04 2.99 3.09 1ozoA11 LYS 39 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.95 1ozoA11 GLU 40 H -0.02 0.68 0.24 -0.55 8.60 8.95 1ozoA11 GLU 40 HA 0.03 0.15 0.53 -0.75 4.29 4.25 1ozoA11 GLU 40 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1ozoA11 GLU 40 HB3 0.06 -0.05 0.13 -0.04 1.99 2.09 1ozoA11 GLU 40 HG2 0.08 0.03 0.05 -0.04 2.34 2.46 1ozoA11 GLU 40 HG3 0.13 -0.04 0.04 -0.04 2.34 2.43 1ozoA11 LEU 41 H 0.00 0.18 -0.10 -0.55 8.37 7.90 1ozoA11 LEU 41 HA 0.03 0.16 0.54 -0.75 4.35 4.33 1ozoA11 LEU 41 HB2 0.03 -0.07 0.09 -0.04 1.64 1.64 1ozoA11 LEU 41 HB3 0.23 -0.09 0.18 -0.04 1.64 1.92 1ozoA11 LEU 41 HG 0.03 0.23 -0.04 -0.04 1.64 1.83 1ozoA11 LEU 41 HD13 -0.02 -0.04 -0.29 -0.04 0.93 0.53 1ozoA11 LEU 41 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.74 1ozoA11 PRO 42 HA 0.01 -0.09 0.51 -0.51 4.44 4.37 1ozoA11 PRO 42 HB2 -0.01 0.09 0.00 -0.04 2.28 2.32 1ozoA11 PRO 42 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 1ozoA11 PRO 42 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.97 1ozoA11 PRO 42 HG3 0.00 0.15 0.01 -0.04 2.03 2.15 1ozoA11 PRO 42 HD2 -0.00 0.09 -0.34 -0.04 3.68 3.38 1ozoA11 PRO 42 HD3 0.01 0.11 -0.56 -0.04 3.65 3.17 1ozoA11 GLY 43 H 0.00 0.04 0.17 -0.55 8.43 8.10 1ozoA11 GLY 43 HA2 -0.04 0.10 0.31 -0.51 4.01 3.87 1ozoA11 GLY 43 HA3 -0.11 0.22 0.63 -0.51 4.01 4.25 1ozoA11 PHE 44 H 0.09 0.63 -0.07 -0.55 8.34 8.44 1ozoA11 PHE 44 HA -0.02 0.18 0.79 -0.75 4.62 4.82 1ozoA11 PHE 44 HB2 -0.04 0.25 0.16 -0.04 3.15 3.48 1ozoA11 PHE 44 HB3 -0.03 -0.18 0.08 -0.04 3.06 2.89 1ozoA11 PHE 44 HD2 -0.04 -0.02 0.07 -0.04 7.28 7.25 1ozoA11 PHE 44 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 1ozoA11 PHE 44 HZ 0.01 -0.06 -0.21 -0.04 7.32 7.02 1ozoA11 LEU 45 H 0.08 0.13 -0.11 -0.55 8.37 7.93 1ozoA11 LEU 45 HA 0.05 -0.10 0.30 -0.75 4.35 3.85 1ozoA11 LEU 45 HB2 0.03 -0.04 0.08 -0.04 1.64 1.67 1ozoA11 LEU 45 HB3 0.02 0.10 0.06 -0.04 1.64 1.78 1ozoA11 LEU 45 HG 0.02 0.14 -0.20 -0.04 1.64 1.56 1ozoA11 LEU 45 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 1ozoA11 LEU 45 HD23 0.05 -0.02 -0.25 -0.04 0.89 0.62 1ozoA11 GLN 46 H 0.03 0.16 -0.72 -0.55 8.47 7.39 1ozoA11 GLN 46 HA 0.02 0.11 0.50 -0.75 4.36 4.23 1ozoA11 GLN 46 HB2 0.01 0.02 -0.00 -0.04 2.15 2.14 1ozoA11 GLN 46 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 1ozoA11 GLN 46 HG2 0.00 0.01 0.02 -0.04 2.40 2.40 1ozoA11 GLN 46 HG3 -0.01 -0.05 -0.01 -0.04 2.39 2.28 1ozoA11 GLN 46 HE21 -0.07 0.65 0.21 -0.04 6.97 7.72 1ozoA11 GLN 46 HE22 -0.04 -0.14 0.06 -0.04 7.69 7.52 1ozoA11 SER 47 H 0.07 0.35 -0.18 -0.55 8.46 8.15 1ozoA11 SER 47 HA 0.03 0.17 0.75 -0.75 4.49 4.69 1ozoA11 SER 47 HB2 0.08 0.16 0.17 -0.04 3.95 4.32 1ozoA11 SER 47 HB3 0.03 -0.08 -0.10 -0.04 3.93 3.74 1ozoA11 GLY 48 H 0.05 0.21 -0.02 -0.55 8.43 8.12 1ozoA11 GLY 48 HA2 0.01 -0.03 0.25 -0.51 4.01 3.73 1ozoA11 GLY 48 HA3 0.02 0.22 0.28 -0.51 4.01 4.01 1ozoA11 LYS 49 H 0.01 0.49 -1.16 -0.55 8.42 7.20 1ozoA11 LYS 49 HA -0.00 0.09 0.57 -0.75 4.32 4.23 1ozoA11 LYS 49 HB2 0.00 0.13 0.04 -0.04 1.87 2.00 1ozoA11 LYS 49 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 1ozoA11 LYS 49 HG2 0.00 -0.24 -0.11 -0.04 1.46 1.07 1ozoA11 LYS 49 HG3 0.00 0.03 -0.04 -0.04 1.46 1.42 1ozoA11 LYS 49 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1ozoA11 LYS 49 HD3 0.00 0.07 0.01 -0.04 1.68 1.72 1ozoA11 LYS 49 HE2 0.00 -0.07 -0.04 -0.04 2.99 2.84 1ozoA11 LYS 49 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 1ozoA11 ASP 50 H -0.01 0.27 0.13 -0.55 8.40 8.24 1ozoA11 ASP 50 HA -0.02 -0.01 0.42 -0.75 4.63 4.27 1ozoA11 ASP 50 HB2 -0.02 -0.02 0.18 -0.04 2.71 2.81 1ozoA11 ASP 50 HB3 -0.02 0.03 0.13 -0.04 2.70 2.80 1ozoA11 LYS 51 H -0.00 0.36 -0.78 -0.55 8.42 7.44 1ozoA11 LYS 51 HA -0.01 0.16 0.74 -0.75 4.32 4.46 1ozoA11 LYS 51 HB2 -0.00 -0.01 -0.01 -0.04 1.87 1.81 1ozoA11 LYS 51 HB3 -0.00 0.03 0.10 -0.04 1.79 1.88 1ozoA11 LYS 51 HG2 -0.00 0.02 -0.02 -0.04 1.46 1.41 1ozoA11 LYS 51 HG3 -0.01 0.07 -0.02 -0.04 1.46 1.45 1ozoA11 LYS 51 HD2 -0.01 -0.19 -0.49 -0.04 1.69 0.95 1ozoA11 LYS 51 HD3 -0.00 0.02 -0.12 -0.04 1.68 1.53 1ozoA11 LYS 51 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 1ozoA11 LYS 51 HE3 -0.01 0.04 -0.09 -0.04 2.99 2.89 1ozoA11 ASP 52 H -0.00 0.39 0.17 -0.55 8.40 8.41 1ozoA11 ASP 52 HA 0.00 0.20 0.67 -0.75 4.63 4.75 1ozoA11 ASP 52 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 1ozoA11 ASP 52 HB3 0.01 0.08 0.07 -0.04 2.70 2.81 1ozoA11 ALA 53 H 0.02 0.15 0.11 -0.55 8.40 8.13 1ozoA11 ALA 53 HA -0.01 -0.02 0.62 -0.75 4.34 4.17 1ozoA11 ALA 53 HB3 0.04 0.07 0.06 -0.04 1.41 1.54 1ozoA11 VAL 54 H -0.05 0.26 -0.07 -0.55 8.24 7.82 1ozoA11 VAL 54 HA -0.10 0.08 0.29 -0.75 4.13 3.64 1ozoA11 VAL 54 HB -0.03 0.14 -0.11 -0.04 2.12 2.08 1ozoA11 VAL 54 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 1ozoA11 VAL 54 HG23 -0.02 0.04 -0.20 -0.04 0.95 0.72 1ozoA11 ASP 55 H -0.04 0.75 -0.40 -0.55 8.40 8.17 1ozoA11 ASP 55 HA -0.05 0.00 0.50 -0.75 4.63 4.33 1ozoA11 ASP 55 HB2 -0.03 0.08 0.08 -0.04 2.71 2.80 1ozoA11 ASP 55 HB3 -0.03 0.30 -0.10 -0.04 2.70 2.84 1ozoA11 LYS 56 H -0.04 0.10 -0.34 -0.55 8.42 7.58 1ozoA11 LYS 56 HA -0.07 0.12 0.53 -0.75 4.32 4.15 1ozoA11 LYS 56 HB2 -0.01 -0.07 -0.01 -0.04 1.87 1.73 1ozoA11 LYS 56 HB3 -0.02 0.06 0.08 -0.04 1.79 1.86 1ozoA11 LYS 56 HG2 -0.01 0.26 -0.17 -0.04 1.46 1.50 1ozoA11 LYS 56 HG3 -0.00 0.02 -0.10 -0.04 1.46 1.34 1ozoA11 LYS 56 HD2 -0.03 0.01 -0.10 -0.04 1.69 1.53 1ozoA11 LYS 56 HD3 -0.04 -0.10 -0.45 -0.04 1.68 1.06 1ozoA11 LYS 56 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.85 1ozoA11 LYS 56 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.83 1ozoA11 LEU 57 H -0.12 0.20 -0.76 -0.55 8.37 7.15 1ozoA11 LEU 57 HA -0.23 0.21 0.62 -0.75 4.35 4.20 1ozoA11 LEU 57 HB2 -0.20 0.10 0.17 -0.04 1.64 1.68 1ozoA11 LEU 57 HB3 -0.23 0.02 0.01 -0.04 1.64 1.41 1ozoA11 LEU 57 HG -0.49 0.02 0.02 -0.04 1.64 1.15 1ozoA11 LEU 57 HD13 -0.90 0.03 0.01 -0.04 0.93 0.03 1ozoA11 LEU 57 HD23 -0.50 -0.05 -0.06 -0.04 0.89 0.24 1ozoA11 LEU 58 H -0.12 0.52 0.04 -0.55 8.37 8.27 1ozoA11 LEU 58 HA -0.10 -0.01 0.33 -0.75 4.35 3.81 1ozoA11 LEU 58 HB2 -0.06 0.01 0.13 -0.04 1.64 1.68 1ozoA11 LEU 58 HB3 -0.07 0.08 0.29 -0.04 1.64 1.90 1ozoA11 LEU 58 HG -0.06 0.01 0.10 -0.04 1.64 1.65 1ozoA11 LEU 58 HD13 -0.04 0.01 0.09 -0.04 0.93 0.95 1ozoA11 LEU 58 HD23 -0.05 0.01 0.04 -0.04 0.89 0.84 1ozoA11 LYS 59 H -0.10 0.80 0.09 -0.55 8.42 8.66 1ozoA11 LYS 59 HA -0.09 -0.01 0.23 -0.75 4.32 3.69 1ozoA11 LYS 59 HB2 -0.07 0.03 0.09 -0.04 1.87 1.88 1ozoA11 LYS 59 HB3 -0.06 0.03 -0.04 -0.04 1.79 1.67 1ozoA11 LYS 59 HG2 -0.05 -0.07 0.06 -0.04 1.46 1.36 1ozoA11 LYS 59 HG3 -0.04 0.02 -0.04 -0.04 1.46 1.36 1ozoA11 LYS 59 HD2 -0.03 0.00 0.00 -0.04 1.69 1.62 1ozoA11 LYS 59 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 1ozoA11 LYS 59 HE2 -0.03 0.02 0.00 -0.04 2.99 2.95 1ozoA11 LYS 59 HE3 -0.05 -0.01 0.11 -0.04 2.99 2.99 1ozoA11 ASP 60 H -0.24 0.45 -0.54 -0.55 8.40 7.52 1ozoA11 ASP 60 HA -0.24 0.12 0.67 -0.75 4.63 4.42 1ozoA11 ASP 60 HB2 -0.29 0.19 0.06 -0.04 2.71 2.63 1ozoA11 ASP 60 HB3 -0.82 -0.04 -0.01 -0.04 2.70 1.78 1ozoA11 LEU 61 H -0.50 0.41 0.05 -0.55 8.37 7.79 1ozoA11 LEU 61 HA -0.66 0.16 0.54 -0.75 4.35 3.63 1ozoA11 LEU 61 HB2 -0.08 -0.17 -0.28 -0.04 1.64 1.07 1ozoA11 LEU 61 HB3 -0.17 0.12 -0.00 -0.04 1.64 1.54 1ozoA11 LEU 61 HG -0.20 0.11 -0.06 -0.04 1.64 1.45 1ozoA11 LEU 61 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 1ozoA11 LEU 61 HD23 -0.31 -0.06 -0.10 -0.04 0.89 0.38 1ozoA11 ASP 62 H -0.19 0.77 0.05 -0.55 8.40 8.48 1ozoA11 ASP 62 HA -0.06 -0.22 0.16 -0.75 4.63 3.76 1ozoA11 ASP 62 HB2 -0.08 -0.03 -0.17 -0.04 2.71 2.39 1ozoA11 ASP 62 HB3 -0.12 0.07 -0.17 -0.04 2.70 2.44 1ozoA11 ALA 63 H -0.12 0.25 -0.73 -0.55 8.40 7.26 1ozoA11 ALA 63 HA -0.02 0.05 0.19 -0.75 4.34 3.81 1ozoA11 ALA 63 HB3 -0.00 0.05 0.01 -0.04 1.41 1.43 1ozoA11 ASN 64 H -0.01 0.54 -0.38 -0.55 8.53 8.14 1ozoA11 ASN 64 HA 0.03 0.16 0.63 -0.75 4.76 4.83 1ozoA11 ASN 64 HB2 0.09 0.02 0.05 -0.04 2.88 3.00 1ozoA11 ASN 64 HB3 0.05 -0.07 0.05 -0.04 2.79 2.78 1ozoA11 ASN 64 HD21 0.06 0.21 -0.21 -0.04 7.03 7.06 1ozoA11 ASN 64 HD22 0.05 -0.05 -0.02 -0.04 7.74 7.67 1ozoA11 GLY 65 H -0.01 0.53 -0.33 -0.55 8.43 8.08 1ozoA11 GLY 65 HA2 -0.00 0.14 0.57 -0.51 4.01 4.21 1ozoA11 GLY 65 HA3 -0.01 -0.16 0.20 -0.51 4.01 3.52 1ozoA11 ASP 66 H -0.02 0.09 0.00 -0.55 8.40 7.92 1ozoA11 ASP 66 HA -0.01 0.20 0.64 -0.75 4.63 4.70 1ozoA11 ASP 66 HB2 -0.01 0.20 -0.18 -0.04 2.71 2.68 1ozoA11 ASP 66 HB3 -0.02 -0.11 -0.13 -0.04 2.70 2.40 1ozoA11 ALA 67 H -0.03 0.06 -0.12 -0.55 8.40 7.77 1ozoA11 ALA 67 HA -0.04 0.04 0.39 -0.75 4.34 3.96 1ozoA11 ALA 67 HB3 -0.03 0.06 -0.01 -0.04 1.41 1.39 1ozoA11 GLN 68 H -0.02 0.22 -0.05 -0.55 8.47 8.07 1ozoA11 GLN 68 HA -0.02 0.13 0.44 -0.75 4.36 4.15 1ozoA11 GLN 68 HB2 -0.02 0.06 0.02 -0.04 2.15 2.16 1ozoA11 GLN 68 HB3 -0.02 -0.01 -0.17 -0.04 2.02 1.78 1ozoA11 GLN 68 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.30 1ozoA11 GLN 68 HG3 -0.02 -0.04 -0.05 -0.04 2.39 2.24 1ozoA11 GLN 68 HE21 -0.02 -0.04 -0.20 -0.04 6.97 6.67 1ozoA11 GLN 68 HE22 -0.02 0.15 0.05 -0.04 7.69 7.84 1ozoA11 VAL 69 H -0.00 0.66 -0.24 -0.55 8.24 8.11 1ozoA11 VAL 69 HA -0.01 -0.03 0.12 -0.75 4.13 3.46 1ozoA11 VAL 69 HB 0.07 0.05 0.10 -0.04 2.12 2.30 1ozoA11 VAL 69 HG13 0.17 -0.01 -0.26 -0.04 0.97 0.84 1ozoA11 VAL 69 HG23 -0.03 0.06 -0.10 -0.04 0.95 0.84 1ozoA11 ASP 70 H -0.07 0.13 0.09 -0.55 8.40 8.01 1ozoA11 ASP 70 HA -0.21 0.23 0.80 -0.75 4.63 4.69 1ozoA11 ASP 70 HB2 -0.53 0.11 0.17 -0.04 2.71 2.43 1ozoA11 ASP 70 HB3 -0.18 0.12 0.10 -0.04 2.70 2.70 1ozoA11 PHE 71 H -1.89 0.31 0.15 -0.55 8.34 6.36 1ozoA11 PHE 71 HA -1.67 0.06 0.39 -0.75 4.62 2.65 1ozoA11 PHE 71 HB2 -0.26 0.07 -0.02 -0.04 3.15 2.90 1ozoA11 PHE 71 HB3 -0.62 0.08 0.11 -0.04 3.06 2.59 1ozoA11 PHE 71 HD2 0.02 -0.05 0.02 -0.04 7.28 7.23 1ozoA11 PHE 71 HE2 0.05 0.15 -0.02 -0.04 7.38 7.52 1ozoA11 PHE 71 HZ 0.03 0.04 -0.00 -0.04 7.32 7.35 1ozoA11 SER 72 H 0.10 0.11 -0.25 -0.55 8.46 7.87 1ozoA11 SER 72 HA 0.07 0.09 0.39 -0.75 4.49 4.29 1ozoA11 SER 72 HB2 0.06 0.09 0.08 -0.04 3.95 4.14 1ozoA11 SER 72 HB3 0.14 0.01 0.07 -0.04 3.93 4.11 1ozoA11 GLU 73 H -0.03 0.23 -0.58 -0.55 8.60 7.68 1ozoA11 GLU 73 HA 0.09 0.22 0.59 -0.75 4.29 4.43 1ozoA11 GLU 73 HB2 -0.00 -0.06 0.02 -0.04 2.09 2.00 1ozoA11 GLU 73 HB3 0.01 0.20 -0.14 -0.04 1.99 2.01 1ozoA11 GLU 73 HG2 0.02 0.24 -0.33 -0.04 2.34 2.22 1ozoA11 GLU 73 HG3 -0.02 -0.19 -0.22 -0.04 2.34 1.86 1ozoA11 PHE 74 H 0.10 0.57 0.04 -0.55 8.34 8.49 1ozoA11 PHE 74 HA 0.06 0.03 0.43 -0.75 4.62 4.38 1ozoA11 PHE 74 HB2 0.16 -0.03 -0.01 -0.04 3.15 3.24 1ozoA11 PHE 74 HB3 -0.23 0.06 0.11 -0.04 3.06 2.96 1ozoA11 PHE 74 HD2 0.08 0.02 -0.03 -0.04 7.28 7.31 1ozoA11 PHE 74 HE2 0.11 0.01 -0.26 -0.04 7.38 7.21 1ozoA11 PHE 74 HZ 0.14 0.05 -0.06 -0.04 7.32 7.41 1ozoA11 ILE 75 H 0.25 0.64 -0.06 -0.55 8.25 8.53 1ozoA11 ILE 75 HA -0.19 -0.00 0.07 -0.75 4.18 3.30 1ozoA11 ILE 75 HB 0.25 0.11 0.11 -0.04 1.89 2.32 1ozoA11 ILE 75 HG12 0.08 0.02 -0.02 -0.04 1.49 1.52 1ozoA11 ILE 75 HG13 0.02 0.01 -0.08 -0.04 1.21 1.12 1ozoA11 ILE 75 HG23 0.06 -0.02 -0.04 -0.04 0.93 0.89 1ozoA11 ILE 75 HD13 0.12 -0.02 -0.01 -0.04 0.88 0.94 1ozoA11 VAL 76 H 0.05 0.21 -0.38 -0.55 8.24 7.57 1ozoA11 VAL 76 HA -0.06 0.04 0.40 -0.75 4.13 3.75 1ozoA11 VAL 76 HB 0.12 0.11 0.08 -0.04 2.12 2.39 1ozoA11 VAL 76 HG13 -0.14 0.00 -0.09 -0.04 0.97 0.70 1ozoA11 VAL 76 HG23 0.02 -0.00 0.06 -0.04 0.95 0.99 1ozoA11 PHE 77 H 0.16 0.36 -0.22 -0.55 8.34 8.09 1ozoA11 PHE 77 HA -0.06 0.09 0.54 -0.75 4.62 4.44 1ozoA11 PHE 77 HB2 -0.08 0.15 0.13 -0.04 3.15 3.31 1ozoA11 PHE 77 HB3 -0.09 -0.07 0.01 -0.04 3.06 2.87 1ozoA11 PHE 77 HD2 -0.03 0.02 -0.01 -0.04 7.28 7.22 1ozoA11 PHE 77 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1ozoA11 PHE 77 HZ -0.01 0.03 -0.04 -0.04 7.32 7.26 1ozoA11 VAL 78 H -0.18 0.63 -0.08 -0.55 8.24 8.06 1ozoA11 VAL 78 HA -0.19 0.00 0.55 -0.75 4.13 3.75 1ozoA11 VAL 78 HB -0.42 0.12 0.09 -0.04 2.12 1.88 1ozoA11 VAL 78 HG13 -0.19 -0.01 -0.04 -0.04 0.97 0.70 1ozoA11 VAL 78 HG23 -1.37 -0.01 -0.08 -0.04 0.95 -0.55 1ozoA11 ALA 79 H -0.12 0.51 -0.21 -0.55 8.40 8.03 1ozoA11 ALA 79 HA -0.06 -0.00 0.35 -0.75 4.34 3.88 1ozoA11 ALA 79 HB3 -0.08 0.05 0.12 -0.04 1.41 1.46 1ozoA11 ALA 80 H -0.11 0.25 -0.72 -0.55 8.40 7.27 1ozoA11 ALA 80 HA -0.07 0.13 0.84 -0.75 4.34 4.49 1ozoA11 ALA 80 HB3 -0.14 0.03 0.12 -0.04 1.41 1.38 1ozoA11 ILE 81 H 0.02 0.74 0.20 -0.55 8.25 8.65 1ozoA11 ILE 81 HA 0.24 -0.07 0.36 -0.75 4.18 3.95 1ozoA11 ILE 81 HB -0.02 0.15 0.34 -0.04 1.89 2.32 1ozoA11 ILE 81 HG12 -0.05 -0.02 -0.11 -0.04 1.49 1.27 1ozoA11 ILE 81 HG13 -0.07 -0.04 0.00 -0.04 1.21 1.07 1ozoA11 ILE 81 HG23 0.08 -0.00 -0.06 -0.04 0.93 0.91 1ozoA11 ILE 81 HD13 0.08 -0.01 -0.01 -0.04 0.88 0.90 1ozoA11 THR 82 H -0.00 0.55 -0.11 -0.55 8.28 8.17 1ozoA11 THR 82 HA 0.04 0.03 0.40 -0.75 4.39 4.12 1ozoA11 THR 82 HB -0.00 0.01 0.06 -0.04 4.32 4.34 1ozoA11 THR 82 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 1ozoA11 SER 83 H 0.02 0.37 -0.35 -0.55 8.46 7.96 1ozoA11 SER 83 HA 0.03 0.07 0.66 -0.75 4.49 4.49 1ozoA11 SER 83 HB2 0.01 0.15 0.13 -0.04 3.95 4.20 1ozoA11 SER 83 HB3 -0.00 -0.04 0.01 -0.04 3.93 3.86 1ozoA11 ALA 84 H 0.06 0.63 0.12 -0.55 8.40 8.66 1ozoA11 ALA 84 HA 0.01 0.05 0.20 -0.75 4.34 3.85 1ozoA11 ALA 84 HB3 0.22 -0.02 -0.07 -0.04 1.41 1.50 1ozoA11 SER 85 H -0.06 0.74 -0.00 -0.55 8.46 8.59 1ozoA11 SER 85 HA -1.16 0.02 0.57 -0.75 4.49 3.16 1ozoA11 SER 85 HB2 -0.55 -0.04 0.10 -0.04 3.95 3.43 1ozoA11 SER 85 HB3 -0.37 0.09 -0.05 -0.04 3.93 3.56 1ozoA11 HIS 86 H -0.35 0.21 -0.12 -0.55 8.41 7.61 1ozoA11 HIS 86 HA -0.05 0.09 0.37 -0.75 4.63 4.28 1ozoA11 HIS 86 HB2 -0.05 0.21 0.07 -0.04 3.26 3.46 1ozoA11 HIS 86 HB3 0.17 -0.16 -0.08 -0.04 3.20 3.08 1ozoA11 HIS 86 HD2 -0.47 -0.04 0.07 -0.04 6.97 6.49 1ozoA11 HIS 86 HE1 -0.25 -0.03 0.05 -0.04 7.75 7.47 1ozoA11 LYS 87 H 0.04 0.68 -0.06 -0.55 8.42 8.52 1ozoA11 LYS 87 HA 0.06 0.10 0.31 -0.75 4.32 4.04 1ozoA11 LYS 87 HB2 0.04 -0.04 0.03 -0.04 1.87 1.86 1ozoA11 LYS 87 HB3 0.05 -0.03 0.07 -0.04 1.79 1.84 1ozoA11 LYS 87 HG2 -0.04 -0.04 0.00 -0.04 1.46 1.34 1ozoA11 LYS 87 HG3 -0.14 0.18 -0.37 -0.04 1.46 1.08 1ozoA11 LYS 87 HD2 -0.08 -0.02 -0.07 -0.04 1.69 1.47 1ozoA11 LYS 87 HD3 -0.04 -0.09 -0.02 -0.04 1.68 1.49 1ozoA11 LYS 87 HE2 -0.13 -0.08 0.02 -0.04 2.99 2.76 1ozoA11 LYS 87 HE3 -0.12 -0.08 0.03 -0.04 2.99 2.78 1ozoA11 TYR 88 H 0.20 0.30 -1.00 -0.55 8.29 7.23 1ozoA11 TYR 88 HA 0.11 0.09 0.01 -0.75 4.56 4.01 1ozoA11 TYR 88 HB2 0.02 0.19 0.34 -0.04 3.06 3.56 1ozoA11 TYR 88 HB3 -0.01 -0.11 -0.01 -0.04 2.98 2.82 1ozoA11 TYR 88 HD2 -0.03 0.07 0.08 -0.04 7.15 7.23 1ozoA11 TYR 88 HE2 -0.02 -0.00 0.01 -0.04 6.85 6.80 1ozoA11 PHE 89 H 0.28 0.47 0.13 -0.55 8.34 8.67 1ozoA11 PHE 89 HA 0.06 0.10 0.07 -0.75 4.62 4.09 1ozoA11 PHE 89 HB2 0.09 -0.06 0.31 -0.04 3.15 3.45 1ozoA11 PHE 89 HB3 0.19 -0.02 0.18 -0.04 3.06 3.36 1ozoA11 PHE 89 HD2 -0.13 -0.07 -0.18 -0.04 7.28 6.85 1ozoA11 PHE 89 HE2 -0.20 -0.00 -0.03 -0.04 7.38 7.10 1ozoA11 PHE 89 HZ -0.17 -0.01 -0.02 -0.04 7.32 7.08 1ozoA11 GLU 90 H -0.03 0.52 -0.62 -0.55 8.60 7.92 1ozoA11 GLU 90 HA -0.05 0.16 0.50 -0.75 4.29 4.15 1ozoA11 GLU 90 HB2 -0.04 0.00 0.13 -0.04 2.09 2.14 1ozoA11 GLU 90 HB3 -0.10 0.03 0.11 -0.04 1.99 1.99 1ozoA11 GLU 90 HG2 0.14 0.09 -0.08 -0.04 2.34 2.45 1ozoA11 GLU 90 HG3 -0.01 -0.01 -0.17 -0.04 2.34 2.10 1ozoA11 LYS 91 H 0.10 -0.10 -0.62 -0.55 8.42 7.25 1ozoA11 LYS 91 HA 0.03 0.22 0.66 -0.75 4.32 4.48 1ozoA11 LYS 91 HB2 0.09 0.05 -0.29 -0.04 1.87 1.68 1ozoA11 LYS 91 HB3 0.14 -0.16 0.03 -0.04 1.79 1.76 1ozoA11 LYS 91 HG2 0.05 0.02 -0.08 -0.04 1.46 1.41 1ozoA11 LYS 91 HG3 0.03 0.03 -0.06 -0.04 1.46 1.42 1ozoA11 LYS 91 HD2 0.05 -0.01 -0.10 -0.04 1.69 1.59 1ozoA11 LYS 91 HD3 0.15 0.02 -0.49 -0.04 1.68 1.32 1ozoA11 LYS 91 HE2 0.05 -0.03 -0.06 -0.04 2.99 2.91 1ozoA11 LYS 91 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 1ozoA11 THR 92 H 0.09 0.24 0.12 -0.55 8.28 8.18 1ozoA11 THR 92 HA 0.03 0.15 0.87 -0.75 4.39 4.70 1ozoA11 THR 92 HB -0.01 0.06 0.15 -0.04 4.32 4.47 1ozoA11 THR 92 HG23 -0.05 0.01 0.06 -0.04 1.22 1.20 1ozoA11 GLY 93 H 0.06 0.51 -0.27 -0.55 8.43 8.18 1ozoA11 GLY 93 HA2 0.14 0.34 0.30 -0.51 4.01 4.29 1ozoA11 GLY 93 HA3 0.07 0.10 0.25 -0.51 4.01 3.92 1ozoA11 LEU 94 H 0.19 0.59 0.35 -0.55 8.37 8.95 1ozoA11 LEU 94 HA 0.07 0.06 0.27 -0.75 4.35 3.99 1ozoA11 LEU 94 HB2 0.13 -0.02 0.02 -0.04 1.64 1.73 1ozoA11 LEU 94 HB3 0.08 0.16 0.09 -0.04 1.64 1.93 1ozoA11 LEU 94 HG 0.03 0.00 0.02 -0.04 1.64 1.66 1ozoA11 LEU 94 HD13 0.01 0.00 0.05 -0.04 0.93 0.96 1ozoA11 LEU 94 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 1ozoA11 LYS 95 H 0.05 0.04 -1.44 -0.55 8.42 6.51 1ozoA11 LYS 95 HA 0.01 0.15 0.31 -0.75 4.32 4.04 1ozoA11 LYS 95 HB2 0.01 -0.00 -0.01 -0.04 1.87 1.83 1ozoA11 LYS 95 HB3 0.02 0.10 -0.10 -0.04 1.79 1.78 1ozoA11 LYS 95 HG2 0.03 0.10 -0.02 -0.04 1.46 1.53 1ozoA11 LYS 95 HG3 0.03 -0.18 -0.10 -0.04 1.46 1.17 1ozoA11 LYS 95 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1ozoA11 LYS 95 HD3 0.02 0.05 0.05 -0.04 1.68 1.75 1ozoA11 LYS 95 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1ozoA11 LYS 95 HE3 0.01 -0.05 0.05 -0.04 2.99 2.96