============================================================================= 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 37.824 49.144 38.405 -99.200 -91.000 TYR 18 0.840 35.422 42.197 31.650 -99.200 -91.000 PHE 44 1.000 47.355 36.498 38.023 -99.200 -91.000 PHE 71 1.000 39.531 55.120 40.878 -99.200 -91.000 PHE 74 1.000 41.826 45.844 37.594 -99.200 -91.000 PHE 77 1.000 47.941 43.803 45.372 -99.200 -91.000 HIS 86 0.900 59.145 41.257 39.470 -99.200 -91.000 TYR 88 0.840 60.164 42.051 43.814 -99.200 -91.000 PHE 89 1.000 61.909 33.837 40.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozoA3 MET 1 HA -0.00 -0.19 0.11 -0.75 4.52 3.69 1ozoA3 MET 1 HB2 -0.00 0.03 -0.00 -0.04 2.15 2.14 1ozoA3 MET 1 HB3 -0.00 0.00 -0.07 -0.04 2.03 1.92 1ozoA3 MET 1 HG2 -0.00 0.03 -0.03 -0.04 2.63 2.59 1ozoA3 MET 1 HG3 -0.00 -0.07 -0.36 -0.04 2.56 2.09 1ozoA3 MET 1 HE3 -0.01 0.03 0.02 -0.04 2.10 2.10 1ozoA3 THR 2 H -0.00 0.10 0.15 -0.55 8.28 7.98 1ozoA3 THR 2 HA -0.00 0.22 0.49 -0.75 4.39 4.35 1ozoA3 THR 2 HB -0.00 0.01 0.18 -0.04 4.32 4.46 1ozoA3 THR 2 HG23 -0.00 0.07 -0.21 -0.04 1.22 1.04 1ozoA3 GLU 3 H -0.00 0.17 0.17 -0.55 8.60 8.39 1ozoA3 GLU 3 HA -0.00 0.17 0.77 -0.75 4.29 4.47 1ozoA3 GLU 3 HB2 -0.00 0.06 0.15 -0.04 2.09 2.26 1ozoA3 GLU 3 HB3 -0.00 0.01 0.13 -0.04 1.99 2.09 1ozoA3 GLU 3 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1ozoA3 GLU 3 HG3 -0.00 0.03 0.09 -0.04 2.34 2.42 1ozoA3 LEU 4 H -0.00 0.08 0.01 -0.55 8.37 7.92 1ozoA3 LEU 4 HA -0.01 0.14 0.40 -0.75 4.35 4.12 1ozoA3 LEU 4 HB2 -0.01 0.06 0.13 -0.04 1.64 1.78 1ozoA3 LEU 4 HB3 -0.01 -0.07 0.11 -0.04 1.64 1.63 1ozoA3 LEU 4 HG -0.01 0.04 0.01 -0.04 1.64 1.63 1ozoA3 LEU 4 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1ozoA3 LEU 4 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 1ozoA3 GLU 5 H -0.00 0.04 -0.22 -0.55 8.60 7.87 1ozoA3 GLU 5 HA 0.00 0.12 0.40 -0.75 4.29 4.05 1ozoA3 GLU 5 HB2 -0.00 -0.19 0.08 -0.04 2.09 1.94 1ozoA3 GLU 5 HB3 0.00 0.13 0.03 -0.04 1.99 2.11 1ozoA3 GLU 5 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 1ozoA3 GLU 5 HG3 -0.00 -0.12 -0.02 -0.04 2.34 2.16 1ozoA3 ALA 6 H 0.00 0.45 -0.17 -0.55 8.40 8.12 1ozoA3 ALA 6 HA 0.00 0.09 0.68 -0.75 4.34 4.36 1ozoA3 ALA 6 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1ozoA3 ALA 7 H 0.00 0.68 -0.01 -0.55 8.40 8.52 1ozoA3 ALA 7 HA 0.01 0.04 0.56 -0.75 4.34 4.19 1ozoA3 ALA 7 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 1ozoA3 MET 8 H 0.00 0.57 -0.06 -0.55 8.47 8.44 1ozoA3 MET 8 HA 0.01 0.03 0.66 -0.75 4.52 4.47 1ozoA3 MET 8 HB2 -0.00 0.13 0.16 -0.04 2.15 2.39 1ozoA3 MET 8 HB3 0.01 0.01 0.05 -0.04 2.03 2.06 1ozoA3 MET 8 HG2 -0.01 -0.07 0.11 -0.04 2.63 2.63 1ozoA3 MET 8 HG3 -0.02 0.01 0.02 -0.04 2.56 2.53 1ozoA3 MET 8 HE3 -0.06 0.01 0.01 -0.04 2.10 2.03 1ozoA3 GLY 9 H 0.01 0.55 -0.25 -0.55 8.43 8.19 1ozoA3 GLY 9 HA2 0.01 -0.03 0.53 -0.51 4.01 4.02 1ozoA3 GLY 9 HA3 0.01 0.13 0.37 -0.51 4.01 4.01 1ozoA3 MET 10 H 0.02 0.48 -0.25 -0.55 8.47 8.18 1ozoA3 MET 10 HA 0.04 0.01 0.42 -0.75 4.52 4.23 1ozoA3 MET 10 HB2 0.03 0.16 0.16 -0.04 2.15 2.46 1ozoA3 MET 10 HB3 0.04 -0.05 0.09 -0.04 2.03 2.06 1ozoA3 MET 10 HG2 0.02 -0.04 0.03 -0.04 2.63 2.60 1ozoA3 MET 10 HG3 0.02 0.17 0.14 -0.04 2.56 2.84 1ozoA3 MET 10 HE3 0.02 -0.00 0.00 -0.04 2.10 2.08 1ozoA3 ILE 11 H 0.05 0.36 -0.15 -0.55 8.25 7.96 1ozoA3 ILE 11 HA 0.14 0.08 0.85 -0.75 4.18 4.49 1ozoA3 ILE 11 HB 0.04 -0.03 0.07 -0.04 1.89 1.93 1ozoA3 ILE 11 HG12 0.02 0.12 0.22 -0.04 1.49 1.81 1ozoA3 ILE 11 HG13 -0.02 -0.03 0.04 -0.04 1.21 1.16 1ozoA3 ILE 11 HG23 0.04 0.00 0.03 -0.04 0.93 0.96 1ozoA3 ILE 11 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 1ozoA3 ILE 12 H 0.08 0.67 0.05 -0.55 8.25 8.50 1ozoA3 ILE 12 HA 0.20 0.01 0.73 -0.75 4.18 4.37 1ozoA3 ILE 12 HB 0.04 0.18 0.24 -0.04 1.89 2.32 1ozoA3 ILE 12 HG12 0.07 0.06 0.06 -0.04 1.49 1.64 1ozoA3 ILE 12 HG13 0.03 -0.01 0.00 -0.04 1.21 1.19 1ozoA3 ILE 12 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1ozoA3 ILE 12 HD13 0.11 -0.02 0.03 -0.04 0.88 0.96 1ozoA3 ASP 13 H 0.08 0.60 -0.17 -0.55 8.40 8.37 1ozoA3 ASP 13 HA 0.07 0.02 0.42 -0.75 4.63 4.38 1ozoA3 ASP 13 HB2 0.04 0.16 0.07 -0.04 2.71 2.94 1ozoA3 ASP 13 HB3 0.05 0.09 0.14 -0.04 2.70 2.94 1ozoA3 VAL 14 H 0.16 0.34 -0.20 -0.55 8.24 7.99 1ozoA3 VAL 14 HA 0.14 0.08 0.75 -0.75 4.13 4.35 1ozoA3 VAL 14 HB 0.28 0.08 0.20 -0.04 2.12 2.64 1ozoA3 VAL 14 HG13 0.26 -0.01 0.04 -0.04 0.97 1.22 1ozoA3 VAL 14 HG23 0.12 0.05 0.06 -0.04 0.95 1.14 1ozoA3 PHE 15 H 0.31 0.31 -0.45 -0.55 8.34 7.95 1ozoA3 PHE 15 HA -0.19 -0.02 0.67 -0.75 4.62 4.33 1ozoA3 PHE 15 HB2 0.05 0.03 0.15 -0.04 3.15 3.35 1ozoA3 PHE 15 HB3 0.06 0.19 0.21 -0.04 3.06 3.48 1ozoA3 PHE 15 HD2 -0.66 0.07 -0.01 -0.04 7.28 6.64 1ozoA3 PHE 15 HE2 -0.03 0.07 -0.04 -0.04 7.38 7.33 1ozoA3 PHE 15 HZ 0.03 0.02 0.11 -0.04 7.32 7.44 1ozoA3 SER 16 H 0.14 0.49 -0.01 -0.55 8.46 8.54 1ozoA3 SER 16 HA -0.01 0.01 0.20 -0.75 4.49 3.94 1ozoA3 SER 16 HB2 0.04 -0.00 0.05 -0.04 3.95 3.99 1ozoA3 SER 16 HB3 0.03 0.18 0.18 -0.04 3.93 4.28 1ozoA3 ARG 17 H 0.01 0.35 -0.39 -0.55 8.46 7.88 1ozoA3 ARG 17 HA -0.17 0.07 0.51 -0.75 4.34 3.99 1ozoA3 ARG 17 HB2 0.09 0.15 0.16 -0.04 1.90 2.27 1ozoA3 ARG 17 HB3 -0.42 -0.03 -0.04 -0.04 1.80 1.28 1ozoA3 ARG 17 HG2 0.08 -0.03 0.11 -0.04 1.67 1.80 1ozoA3 ARG 17 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.62 1ozoA3 ARG 17 HD2 -0.05 -0.04 -0.00 -0.04 3.22 3.09 1ozoA3 ARG 17 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 1ozoA3 TYR 18 H -0.03 0.33 -0.17 -0.55 8.29 7.87 1ozoA3 TYR 18 HA -0.12 0.18 0.16 -0.75 4.56 4.02 1ozoA3 TYR 18 HB2 -0.20 0.10 0.14 -0.04 3.06 3.06 1ozoA3 TYR 18 HB3 -0.19 0.00 -0.05 -0.04 2.98 2.71 1ozoA3 TYR 18 HD2 -0.06 0.06 0.01 -0.04 7.15 7.12 1ozoA3 TYR 18 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.70 1ozoA3 SER 19 H -0.43 0.24 0.06 -0.55 8.46 7.79 1ozoA3 SER 19 HA -0.24 0.03 0.56 -0.75 4.49 4.09 1ozoA3 SER 19 HB2 -0.46 -0.06 -0.43 -0.04 3.95 2.95 1ozoA3 SER 19 HB3 -0.68 0.14 -0.10 -0.04 3.93 3.25 1ozoA3 GLY 20 H -0.20 0.11 -1.07 -0.55 8.43 6.73 1ozoA3 GLY 20 HA2 -0.12 0.28 0.15 -0.51 4.01 3.81 1ozoA3 GLY 20 HA3 -0.10 0.01 0.35 -0.51 4.01 3.77 1ozoA3 SER 21 H -0.15 0.19 -0.68 -0.55 8.46 7.27 1ozoA3 SER 21 HA 0.05 -0.07 0.11 -0.75 4.49 3.83 1ozoA3 SER 21 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 1ozoA3 SER 21 HB3 -0.00 -0.10 0.02 -0.04 3.93 3.81 1ozoA3 GLU 22 H -0.03 0.51 -0.18 -0.55 8.60 8.35 1ozoA3 GLU 22 HA 0.03 -0.04 0.40 -0.75 4.29 3.92 1ozoA3 GLU 22 HB2 0.04 0.03 -0.05 -0.04 2.09 2.07 1ozoA3 GLU 22 HB3 0.07 0.02 0.14 -0.04 1.99 2.18 1ozoA3 GLU 22 HG2 0.29 0.05 0.05 -0.04 2.34 2.70 1ozoA3 GLU 22 HG3 0.12 0.00 -0.53 -0.04 2.34 1.90 1ozoA3 GLY 23 H 0.01 0.02 -0.07 -0.55 8.43 7.83 1ozoA3 GLY 23 HA2 -0.01 0.07 0.40 -0.51 4.01 3.96 1ozoA3 GLY 23 HA3 -0.03 0.24 0.56 -0.51 4.01 4.27 1ozoA3 SER 24 H -0.05 0.27 0.02 -0.55 8.46 8.16 1ozoA3 SER 24 HA -0.02 0.11 0.37 -0.75 4.49 4.19 1ozoA3 SER 24 HB2 -0.07 0.19 0.15 -0.04 3.95 4.18 1ozoA3 SER 24 HB3 -0.02 -0.35 -0.02 -0.04 3.93 3.50 1ozoA3 THR 25 H 0.00 0.32 -1.27 -0.55 8.28 6.79 1ozoA3 THR 25 HA 0.02 0.13 0.30 -0.75 4.39 4.09 1ozoA3 THR 25 HB 0.03 -0.19 -0.13 -0.04 4.32 3.99 1ozoA3 THR 25 HG23 0.03 0.02 -0.00 -0.04 1.22 1.22 1ozoA3 GLN 26 H 0.06 0.19 -0.12 -0.55 8.47 8.05 1ozoA3 GLN 26 HA 0.11 0.08 0.74 -0.75 4.36 4.54 1ozoA3 GLN 26 HB2 0.11 -0.01 0.04 -0.04 2.15 2.26 1ozoA3 GLN 26 HB3 0.22 0.01 0.21 -0.04 2.02 2.42 1ozoA3 GLN 26 HG2 0.09 0.10 -0.01 -0.04 2.40 2.54 1ozoA3 GLN 26 HG3 0.07 -0.05 -0.46 -0.04 2.39 1.91 1ozoA3 GLN 26 HE21 0.12 0.03 -0.00 -0.04 6.97 7.07 1ozoA3 GLN 26 HE22 0.11 0.01 -0.01 -0.04 7.69 7.77 1ozoA3 THR 27 H 0.05 -0.03 -0.14 -0.55 8.28 7.61 1ozoA3 THR 27 HA 0.29 0.34 0.44 -0.75 4.39 4.71 1ozoA3 THR 27 HB 0.06 -0.06 -0.61 -0.04 4.32 3.68 1ozoA3 THR 27 HG23 0.07 -0.05 -0.38 -0.04 1.22 0.81 1ozoA3 LEU 28 H 0.11 0.66 0.16 -0.55 8.37 8.75 1ozoA3 LEU 28 HA -0.12 0.11 0.66 -0.75 4.35 4.24 1ozoA3 LEU 28 HB2 0.05 0.05 0.20 -0.04 1.64 1.90 1ozoA3 LEU 28 HB3 -0.03 -0.02 -0.03 -0.04 1.64 1.51 1ozoA3 LEU 28 HG -0.18 -0.00 -0.17 -0.04 1.64 1.25 1ozoA3 LEU 28 HD13 -0.65 0.02 -0.13 -0.04 0.93 0.13 1ozoA3 LEU 28 HD23 -0.27 0.02 -0.03 -0.04 0.89 0.57 1ozoA3 THR 29 H -0.04 0.21 0.04 -0.55 8.28 7.94 1ozoA3 THR 29 HA -0.01 0.26 0.92 -0.75 4.39 4.80 1ozoA3 THR 29 HB -0.01 0.13 0.14 -0.04 4.32 4.54 1ozoA3 THR 29 HG23 -0.02 -0.02 -0.01 -0.04 1.22 1.13 1ozoA3 LYS 30 H -0.01 0.29 0.18 -0.55 8.42 8.32 1ozoA3 LYS 30 HA -0.01 0.12 0.22 -0.75 4.32 3.89 1ozoA3 LYS 30 HB2 -0.01 0.08 0.17 -0.04 1.87 2.07 1ozoA3 LYS 30 HB3 -0.01 0.03 0.07 -0.04 1.79 1.85 1ozoA3 LYS 30 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.32 1ozoA3 LYS 30 HG3 -0.01 0.04 -0.13 -0.04 1.46 1.32 1ozoA3 LYS 30 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.66 1ozoA3 LYS 30 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.55 1ozoA3 LYS 30 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.98 1ozoA3 LYS 30 HE3 -0.00 0.01 0.06 -0.04 2.99 3.01 1ozoA3 GLY 31 H -0.01 0.08 -0.25 -0.55 8.43 7.69 1ozoA3 GLY 31 HA2 -0.01 0.14 0.54 -0.51 4.01 4.17 1ozoA3 GLY 31 HA3 -0.01 0.09 0.27 -0.51 4.01 3.85 1ozoA3 GLU 32 H -0.03 0.28 -0.30 -0.55 8.60 8.01 1ozoA3 GLU 32 HA 0.00 0.20 0.64 -0.75 4.29 4.38 1ozoA3 GLU 32 HB2 -0.03 0.01 0.02 -0.04 2.09 2.05 1ozoA3 GLU 32 HB3 -0.05 -0.08 0.19 -0.04 1.99 2.01 1ozoA3 GLU 32 HG2 -0.09 -0.02 -0.18 -0.04 2.34 2.02 1ozoA3 GLU 32 HG3 -0.02 0.18 -0.01 -0.04 2.34 2.45 1ozoA3 LEU 33 H -0.05 0.57 0.05 -0.55 8.37 8.40 1ozoA3 LEU 33 HA -0.11 0.07 0.40 -0.75 4.35 3.95 1ozoA3 LEU 33 HB2 -0.03 0.01 -0.09 -0.04 1.64 1.48 1ozoA3 LEU 33 HB3 -0.03 0.07 -0.01 -0.04 1.64 1.63 1ozoA3 LEU 33 HG 0.00 -0.01 -0.06 -0.04 1.64 1.53 1ozoA3 LEU 33 HD13 0.01 -0.02 -0.33 -0.04 0.93 0.55 1ozoA3 LEU 33 HD23 -0.02 -0.00 -0.21 -0.04 0.89 0.62 1ozoA3 LYS 34 H -0.05 0.24 -0.32 -0.55 8.42 7.73 1ozoA3 LYS 34 HA -0.05 0.04 0.36 -0.75 4.32 3.91 1ozoA3 LYS 34 HB2 -0.02 0.06 0.09 -0.04 1.87 1.96 1ozoA3 LYS 34 HB3 -0.02 0.08 0.15 -0.04 1.79 1.95 1ozoA3 LYS 34 HG2 -0.03 -0.02 -0.00 -0.04 1.46 1.37 1ozoA3 LYS 34 HG3 -0.03 0.02 -0.02 -0.04 1.46 1.39 1ozoA3 LYS 34 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 1ozoA3 LYS 34 HD3 -0.01 -0.02 0.09 -0.04 1.68 1.70 1ozoA3 LYS 34 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1ozoA3 LYS 34 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1ozoA3 VAL 35 H -0.09 0.24 -0.25 -0.55 8.24 7.58 1ozoA3 VAL 35 HA -0.08 0.05 0.31 -0.75 4.13 3.66 1ozoA3 VAL 35 HB 0.12 0.04 0.07 -0.04 2.12 2.31 1ozoA3 VAL 35 HG13 0.02 0.01 0.04 -0.04 0.97 1.00 1ozoA3 VAL 35 HG23 0.05 0.05 0.03 -0.04 0.95 1.03 1ozoA3 LEU 36 H -0.48 0.20 -0.57 -0.55 8.37 6.98 1ozoA3 LEU 36 HA -1.32 0.10 0.63 -0.75 4.35 3.01 1ozoA3 LEU 36 HB2 -0.89 -0.00 0.08 -0.04 1.64 0.78 1ozoA3 LEU 36 HB3 -0.39 0.19 0.12 -0.04 1.64 1.51 1ozoA3 LEU 36 HG -0.08 -0.02 -0.30 -0.04 1.64 1.20 1ozoA3 LEU 36 HD13 0.08 0.01 0.03 -0.04 0.93 1.01 1ozoA3 LEU 36 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.73 1ozoA3 MET 37 H -0.18 0.43 -0.14 -0.55 8.47 8.03 1ozoA3 MET 37 HA -0.05 0.02 0.41 -0.75 4.52 4.15 1ozoA3 MET 37 HB2 -0.04 0.10 0.15 -0.04 2.15 2.32 1ozoA3 MET 37 HB3 0.00 -0.04 -0.02 -0.04 2.03 1.93 1ozoA3 MET 37 HG2 -0.07 0.01 -0.05 -0.04 2.63 2.47 1ozoA3 MET 37 HG3 -0.05 -0.02 -0.10 -0.04 2.56 2.35 1ozoA3 MET 37 HE3 0.01 0.01 -0.07 -0.04 2.10 2.01 1ozoA3 GLU 38 H -0.06 0.55 0.10 -0.55 8.60 8.63 1ozoA3 GLU 38 HA 0.01 0.04 0.37 -0.75 4.29 3.96 1ozoA3 GLU 38 HB2 -0.03 0.05 -0.03 -0.04 2.09 2.04 1ozoA3 GLU 38 HB3 0.00 0.02 0.00 -0.04 1.99 1.97 1ozoA3 GLU 38 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 1ozoA3 GLU 38 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 1ozoA3 LYS 39 H -0.05 -0.02 -0.92 -0.55 8.42 6.87 1ozoA3 LYS 39 HA 0.03 0.11 0.59 -0.75 4.32 4.30 1ozoA3 LYS 39 HB2 -0.06 0.05 0.04 -0.04 1.87 1.86 1ozoA3 LYS 39 HB3 0.08 -0.01 0.00 -0.04 1.79 1.82 1ozoA3 LYS 39 HG2 0.03 -0.09 -0.16 -0.04 1.46 1.19 1ozoA3 LYS 39 HG3 0.16 0.09 0.05 -0.04 1.46 1.72 1ozoA3 LYS 39 HD2 0.05 0.02 -0.02 -0.04 1.69 1.70 1ozoA3 LYS 39 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.66 1ozoA3 LYS 39 HE2 0.07 -0.03 -0.00 -0.04 2.99 2.99 1ozoA3 LYS 39 HE3 0.14 0.01 0.00 -0.04 2.99 3.11 1ozoA3 GLU 40 H -0.02 0.68 0.19 -0.55 8.60 8.90 1ozoA3 GLU 40 HA 0.05 0.16 0.64 -0.75 4.29 4.38 1ozoA3 GLU 40 HB2 0.06 0.05 0.11 -0.04 2.09 2.27 1ozoA3 GLU 40 HB3 0.08 -0.05 0.16 -0.04 1.99 2.14 1ozoA3 GLU 40 HG2 0.10 0.03 0.04 -0.04 2.34 2.47 1ozoA3 GLU 40 HG3 0.14 -0.03 0.04 -0.04 2.34 2.45 1ozoA3 LEU 41 H 0.02 0.35 0.04 -0.55 8.37 8.24 1ozoA3 LEU 41 HA 0.12 0.13 0.55 -0.75 4.35 4.40 1ozoA3 LEU 41 HB2 -0.04 -0.06 0.12 -0.04 1.64 1.62 1ozoA3 LEU 41 HB3 -0.06 -0.12 0.19 -0.04 1.64 1.61 1ozoA3 LEU 41 HG -0.07 0.20 0.02 -0.04 1.64 1.74 1ozoA3 LEU 41 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.60 1ozoA3 LEU 41 HD23 -0.60 -0.02 -0.01 -0.04 0.89 0.22 1ozoA3 PRO 42 HA 0.07 0.09 0.26 -0.51 4.44 4.35 1ozoA3 PRO 42 HB2 0.05 -0.02 -0.02 -0.04 2.28 2.25 1ozoA3 PRO 42 HB3 0.04 0.04 0.04 -0.04 2.02 2.10 1ozoA3 PRO 42 HG2 0.04 0.04 -0.01 -0.04 2.03 2.06 1ozoA3 PRO 42 HG3 0.04 0.19 -0.06 -0.04 2.03 2.16 1ozoA3 PRO 42 HD2 0.07 0.11 -0.17 -0.04 3.68 3.65 1ozoA3 PRO 42 HD3 0.05 0.09 -0.46 -0.04 3.65 3.28 1ozoA3 GLY 43 H 0.14 0.14 -0.42 -0.55 8.43 7.75 1ozoA3 GLY 43 HA2 -0.02 0.10 0.41 -0.51 4.01 3.99 1ozoA3 GLY 43 HA3 -0.06 0.08 0.25 -0.51 4.01 3.77 1ozoA3 PHE 44 H 0.36 0.63 -0.15 -0.55 8.34 8.63 1ozoA3 PHE 44 HA 0.02 0.12 0.59 -0.75 4.62 4.59 1ozoA3 PHE 44 HB2 0.02 0.18 0.08 -0.04 3.15 3.38 1ozoA3 PHE 44 HB3 0.02 -0.13 0.05 -0.04 3.06 2.95 1ozoA3 PHE 44 HD2 0.02 -0.02 0.01 -0.04 7.28 7.25 1ozoA3 PHE 44 HE2 0.03 0.02 -0.03 -0.04 7.38 7.35 1ozoA3 PHE 44 HZ 0.02 0.03 0.02 -0.04 7.32 7.35 1ozoA3 LEU 45 H 0.11 0.39 -0.36 -0.55 8.37 7.96 1ozoA3 LEU 45 HA 0.06 -0.08 0.35 -0.75 4.35 3.93 1ozoA3 LEU 45 HB2 0.06 0.22 0.04 -0.04 1.64 1.92 1ozoA3 LEU 45 HB3 0.04 0.03 0.05 -0.04 1.64 1.72 1ozoA3 LEU 45 HG 0.05 0.12 -0.42 -0.04 1.64 1.35 1ozoA3 LEU 45 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.89 1ozoA3 LEU 45 HD23 0.08 -0.02 -0.30 -0.04 0.89 0.61 1ozoA3 GLN 46 H 0.02 0.16 -0.56 -0.55 8.47 7.54 1ozoA3 GLN 46 HA 0.01 0.12 0.53 -0.75 4.36 4.26 1ozoA3 GLN 46 HB2 -0.02 0.01 -0.03 -0.04 2.15 2.06 1ozoA3 GLN 46 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1ozoA3 GLN 46 HG2 -0.03 0.14 0.01 -0.04 2.40 2.48 1ozoA3 GLN 46 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 1ozoA3 GLN 46 HE21 0.01 0.23 -0.04 -0.04 6.97 7.13 1ozoA3 GLN 46 HE22 0.01 -0.02 -0.10 -0.04 7.69 7.53 1ozoA3 SER 47 H 0.03 0.16 -0.44 -0.55 8.46 7.66 1ozoA3 SER 47 HA 0.02 0.18 0.66 -0.75 4.49 4.60 1ozoA3 SER 47 HB2 0.03 0.07 0.03 -0.04 3.95 4.04 1ozoA3 SER 47 HB3 0.05 -0.03 0.18 -0.04 3.93 4.09 1ozoA3 GLY 48 H 0.05 0.22 0.09 -0.55 8.43 8.25 1ozoA3 GLY 48 HA2 0.04 -0.00 0.29 -0.51 4.01 3.82 1ozoA3 GLY 48 HA3 0.03 0.28 0.34 -0.51 4.01 4.14 1ozoA3 LYS 49 H 0.02 0.09 -0.51 -0.55 8.42 7.48 1ozoA3 LYS 49 HA 0.01 0.09 0.45 -0.75 4.32 4.11 1ozoA3 LYS 49 HB2 0.01 0.00 0.15 -0.04 1.87 1.99 1ozoA3 LYS 49 HB3 0.01 0.22 -0.08 -0.04 1.79 1.90 1ozoA3 LYS 49 HG2 0.01 -0.03 0.07 -0.04 1.46 1.47 1ozoA3 LYS 49 HG3 0.01 0.10 0.01 -0.04 1.46 1.54 1ozoA3 LYS 49 HD2 0.01 -0.14 0.08 -0.04 1.69 1.60 1ozoA3 LYS 49 HD3 0.01 0.08 0.01 -0.04 1.68 1.74 1ozoA3 LYS 49 HE2 0.01 0.05 -0.05 -0.04 2.99 2.96 1ozoA3 LYS 49 HE3 0.01 -0.21 -0.25 -0.04 2.99 2.50 1ozoA3 ASP 50 H 0.01 0.28 0.09 -0.55 8.40 8.23 1ozoA3 ASP 50 HA 0.01 0.13 0.31 -0.75 4.63 4.32 1ozoA3 ASP 50 HB2 0.02 -0.07 -0.32 -0.04 2.71 2.30 1ozoA3 ASP 50 HB3 0.01 0.12 0.04 -0.04 2.70 2.83 1ozoA3 LYS 51 H 0.01 0.12 -0.50 -0.55 8.42 7.50 1ozoA3 LYS 51 HA 0.01 -0.00 0.29 -0.75 4.32 3.86 1ozoA3 LYS 51 HB2 0.00 -0.01 0.20 -0.04 1.87 2.02 1ozoA3 LYS 51 HB3 0.00 -0.03 0.10 -0.04 1.79 1.82 1ozoA3 LYS 51 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 1ozoA3 LYS 51 HG3 0.01 0.12 -0.14 -0.04 1.46 1.40 1ozoA3 LYS 51 HD2 0.00 -0.04 0.14 -0.04 1.69 1.75 1ozoA3 LYS 51 HD3 0.00 -0.02 0.04 -0.04 1.68 1.67 1ozoA3 LYS 51 HE2 0.01 -0.04 0.03 -0.04 2.99 2.94 1ozoA3 LYS 51 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1ozoA3 ASP 52 H 0.01 0.42 -0.05 -0.55 8.40 8.23 1ozoA3 ASP 52 HA 0.02 0.14 0.41 -0.75 4.63 4.44 1ozoA3 ASP 52 HB2 0.02 0.02 -0.06 -0.04 2.71 2.66 1ozoA3 ASP 52 HB3 0.02 -0.14 0.14 -0.04 2.70 2.68 1ozoA3 ALA 53 H 0.04 0.27 0.06 -0.55 8.40 8.23 1ozoA3 ALA 53 HA 0.09 0.11 0.40 -0.75 4.34 4.19 1ozoA3 ALA 53 HB3 0.08 0.07 0.01 -0.04 1.41 1.53 1ozoA3 VAL 54 H 0.04 0.37 0.38 -0.55 8.24 8.47 1ozoA3 VAL 54 HA 0.01 0.07 0.46 -0.75 4.13 3.91 1ozoA3 VAL 54 HB 0.01 0.12 0.16 -0.04 2.12 2.37 1ozoA3 VAL 54 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 1ozoA3 VAL 54 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 1ozoA3 ASP 55 H 0.01 0.64 -0.38 -0.55 8.40 8.13 1ozoA3 ASP 55 HA -0.00 0.06 0.34 -0.75 4.63 4.28 1ozoA3 ASP 55 HB2 0.00 0.00 -0.18 -0.04 2.71 2.50 1ozoA3 ASP 55 HB3 0.01 -0.10 -0.39 -0.04 2.70 2.17 1ozoA3 LYS 56 H 0.02 0.24 -0.80 -0.55 8.42 7.32 1ozoA3 LYS 56 HA -0.02 0.08 0.59 -0.75 4.32 4.22 1ozoA3 LYS 56 HB2 0.05 0.08 0.13 -0.04 1.87 2.08 1ozoA3 LYS 56 HB3 0.02 0.07 0.03 -0.04 1.79 1.87 1ozoA3 LYS 56 HG2 0.03 -0.25 0.03 -0.04 1.46 1.24 1ozoA3 LYS 56 HG3 0.03 0.11 0.00 -0.04 1.46 1.56 1ozoA3 LYS 56 HD2 -0.00 0.06 -0.13 -0.04 1.69 1.58 1ozoA3 LYS 56 HD3 0.01 -0.18 -0.48 -0.04 1.68 0.99 1ozoA3 LYS 56 HE2 0.02 -0.09 0.02 -0.04 2.99 2.90 1ozoA3 LYS 56 HE3 0.01 0.07 -0.02 -0.04 2.99 3.01 1ozoA3 LEU 57 H 0.01 0.73 0.05 -0.55 8.37 8.62 1ozoA3 LEU 57 HA -0.08 0.06 0.42 -0.75 4.35 4.01 1ozoA3 LEU 57 HB2 -0.03 0.08 0.09 -0.04 1.64 1.74 1ozoA3 LEU 57 HB3 -0.04 -0.00 0.03 -0.04 1.64 1.58 1ozoA3 LEU 57 HG -0.27 -0.01 -0.03 -0.04 1.64 1.29 1ozoA3 LEU 57 HD13 -0.30 0.01 -0.01 -0.04 0.93 0.58 1ozoA3 LEU 57 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 1ozoA3 LEU 58 H -0.03 -0.02 -1.15 -0.55 8.37 6.62 1ozoA3 LEU 58 HA -0.02 0.06 0.60 -0.75 4.35 4.24 1ozoA3 LEU 58 HB2 -0.01 0.04 -0.02 -0.04 1.64 1.61 1ozoA3 LEU 58 HB3 -0.02 0.10 0.06 -0.04 1.64 1.74 1ozoA3 LEU 58 HG -0.01 -0.16 -0.13 -0.04 1.64 1.31 1ozoA3 LEU 58 HD13 -0.01 0.05 -0.01 -0.04 0.93 0.93 1ozoA3 LEU 58 HD23 -0.02 0.03 0.03 -0.04 0.89 0.89 1ozoA3 LYS 59 H -0.04 0.72 0.16 -0.55 8.42 8.70 1ozoA3 LYS 59 HA -0.06 0.03 0.15 -0.75 4.32 3.69 1ozoA3 LYS 59 HB2 -0.04 -0.05 0.19 -0.04 1.87 1.92 1ozoA3 LYS 59 HB3 -0.04 0.02 -0.01 -0.04 1.79 1.72 1ozoA3 LYS 59 HG2 -0.02 -0.03 0.15 -0.04 1.46 1.52 1ozoA3 LYS 59 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.42 1ozoA3 LYS 59 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 1ozoA3 LYS 59 HD3 -0.01 0.00 0.01 -0.04 1.68 1.63 1ozoA3 LYS 59 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1ozoA3 LYS 59 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.89 1ozoA3 ASP 60 H -0.16 0.63 -0.03 -0.55 8.40 8.28 1ozoA3 ASP 60 HA -0.19 0.06 0.37 -0.75 4.63 4.12 1ozoA3 ASP 60 HB2 -0.47 0.06 0.01 -0.04 2.71 2.27 1ozoA3 ASP 60 HB3 -0.50 -0.00 0.01 -0.04 2.70 2.16 1ozoA3 LEU 61 H -0.41 0.38 -0.19 -0.55 8.37 7.61 1ozoA3 LEU 61 HA -0.40 0.17 0.74 -0.75 4.35 4.11 1ozoA3 LEU 61 HB2 -0.06 -0.19 -0.15 -0.04 1.64 1.20 1ozoA3 LEU 61 HB3 -0.22 0.09 0.03 -0.04 1.64 1.50 1ozoA3 LEU 61 HG -0.12 0.09 -0.06 -0.04 1.64 1.52 1ozoA3 LEU 61 HD13 0.12 0.00 -0.12 -0.04 0.93 0.89 1ozoA3 LEU 61 HD23 -0.43 0.00 -0.08 -0.04 0.89 0.34 1ozoA3 ASP 62 H -0.13 0.73 -0.05 -0.55 8.40 8.41 1ozoA3 ASP 62 HA -0.03 -0.12 0.28 -0.75 4.63 4.00 1ozoA3 ASP 62 HB2 -0.05 0.14 -0.38 -0.04 2.71 2.38 1ozoA3 ASP 62 HB3 -0.04 0.36 -0.29 -0.04 2.70 2.69 1ozoA3 ALA 63 H -0.09 0.17 -0.96 -0.55 8.40 6.96 1ozoA3 ALA 63 HA -0.02 0.07 0.43 -0.75 4.34 4.06 1ozoA3 ALA 63 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.38 1ozoA3 ASN 64 H -0.02 0.48 -0.23 -0.55 8.53 8.21 1ozoA3 ASN 64 HA -0.01 0.13 0.61 -0.75 4.76 4.73 1ozoA3 ASN 64 HB2 0.00 0.04 0.08 -0.04 2.88 2.96 1ozoA3 ASN 64 HB3 -0.03 -0.06 0.08 -0.04 2.79 2.74 1ozoA3 ASN 64 HD21 -0.07 -0.06 -0.17 -0.04 7.03 6.69 1ozoA3 ASN 64 HD22 -0.09 -0.03 -0.01 -0.04 7.74 7.57 1ozoA3 GLY 65 H -0.02 0.38 -0.40 -0.55 8.43 7.84 1ozoA3 GLY 65 HA2 -0.02 0.16 0.73 -0.51 4.01 4.37 1ozoA3 GLY 65 HA3 -0.02 -0.19 0.26 -0.51 4.01 3.56 1ozoA3 ASP 66 H -0.01 -0.09 0.04 -0.55 8.40 7.79 1ozoA3 ASP 66 HA -0.01 0.21 0.39 -0.75 4.63 4.47 1ozoA3 ASP 66 HB2 -0.00 0.21 0.08 -0.04 2.71 2.95 1ozoA3 ASP 66 HB3 -0.00 -0.16 0.07 -0.04 2.70 2.57 1ozoA3 ALA 67 H -0.00 0.16 0.12 -0.55 8.40 8.13 1ozoA3 ALA 67 HA -0.01 0.12 0.50 -0.75 4.34 4.19 1ozoA3 ALA 67 HB3 -0.01 0.05 0.03 -0.04 1.41 1.44 1ozoA3 GLN 68 H 0.00 0.08 -0.02 -0.55 8.47 7.99 1ozoA3 GLN 68 HA 0.01 0.22 0.45 -0.75 4.36 4.29 1ozoA3 GLN 68 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 1ozoA3 GLN 68 HB3 0.02 -0.04 -0.17 -0.04 2.02 1.79 1ozoA3 GLN 68 HG2 0.00 -0.06 0.19 -0.04 2.40 2.49 1ozoA3 GLN 68 HG3 0.00 0.03 -0.17 -0.04 2.39 2.21 1ozoA3 GLN 68 HE21 0.01 -0.19 -0.14 -0.04 6.97 6.61 1ozoA3 GLN 68 HE22 0.00 0.44 0.10 -0.04 7.69 8.19 1ozoA3 VAL 69 H 0.04 0.57 0.14 -0.55 8.24 8.45 1ozoA3 VAL 69 HA 0.04 -0.04 0.23 -0.75 4.13 3.61 1ozoA3 VAL 69 HB 0.09 0.09 0.23 -0.04 2.12 2.49 1ozoA3 VAL 69 HG13 0.28 0.02 -0.08 -0.04 0.97 1.14 1ozoA3 VAL 69 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 1ozoA3 ASP 70 H 0.02 0.09 0.20 -0.55 8.40 8.17 1ozoA3 ASP 70 HA 0.21 0.36 0.70 -0.75 4.63 5.15 1ozoA3 ASP 70 HB2 -0.00 0.10 0.11 -0.04 2.71 2.88 1ozoA3 ASP 70 HB3 -0.09 -0.01 0.14 -0.04 2.70 2.71 1ozoA3 PHE 71 H -0.07 0.30 0.24 -0.55 8.34 8.25 1ozoA3 PHE 71 HA -1.66 0.10 0.41 -0.75 4.62 2.72 1ozoA3 PHE 71 HB2 -0.45 0.03 0.12 -0.04 3.15 2.81 1ozoA3 PHE 71 HB3 -0.43 0.17 0.18 -0.04 3.06 2.94 1ozoA3 PHE 71 HD2 -0.04 0.04 -0.06 -0.04 7.28 7.18 1ozoA3 PHE 71 HE2 -0.01 0.03 0.00 -0.04 7.38 7.36 1ozoA3 PHE 71 HZ -0.01 0.03 0.00 -0.04 7.32 7.31 1ozoA3 SER 72 H -0.91 0.07 -0.18 -0.55 8.46 6.88 1ozoA3 SER 72 HA -0.17 0.12 0.46 -0.75 4.49 4.15 1ozoA3 SER 72 HB2 -0.20 0.09 0.02 -0.04 3.95 3.82 1ozoA3 SER 72 HB3 -0.62 0.06 0.08 -0.04 3.93 3.41 1ozoA3 GLU 73 H -0.18 0.01 -0.18 -0.55 8.60 7.70 1ozoA3 GLU 73 HA 0.02 0.11 0.33 -0.75 4.29 4.00 1ozoA3 GLU 73 HB2 0.01 0.05 -0.03 -0.04 2.09 2.08 1ozoA3 GLU 73 HB3 -0.01 0.14 -0.17 -0.04 1.99 1.91 1ozoA3 GLU 73 HG2 -0.08 0.09 0.00 -0.04 2.34 2.31 1ozoA3 GLU 73 HG3 -0.12 -0.14 0.02 -0.04 2.34 2.06 1ozoA3 PHE 74 H 0.04 0.57 -0.21 -0.55 8.34 8.19 1ozoA3 PHE 74 HA 0.02 0.03 0.42 -0.75 4.62 4.34 1ozoA3 PHE 74 HB2 -0.04 0.04 0.00 -0.04 3.15 3.12 1ozoA3 PHE 74 HB3 -0.38 0.07 0.14 -0.04 3.06 2.84 1ozoA3 PHE 74 HD2 0.07 0.02 -0.02 -0.04 7.28 7.31 1ozoA3 PHE 74 HE2 0.10 0.06 -0.06 -0.04 7.38 7.44 1ozoA3 PHE 74 HZ 0.07 0.03 -0.08 -0.04 7.32 7.30 1ozoA3 ILE 75 H 0.02 0.71 -0.01 -0.55 8.25 8.42 1ozoA3 ILE 75 HA -0.14 -0.02 0.17 -0.75 4.18 3.43 1ozoA3 ILE 75 HB 0.07 0.08 0.15 -0.04 1.89 2.14 1ozoA3 ILE 75 HG12 0.04 0.01 0.01 -0.04 1.49 1.50 1ozoA3 ILE 75 HG13 -0.02 -0.03 0.00 -0.04 1.21 1.13 1ozoA3 ILE 75 HG23 0.03 0.01 0.07 -0.04 0.93 1.00 1ozoA3 ILE 75 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 1ozoA3 VAL 76 H -0.02 0.63 -0.17 -0.55 8.24 8.13 1ozoA3 VAL 76 HA -0.07 0.00 0.47 -0.75 4.13 3.78 1ozoA3 VAL 76 HB 0.07 0.09 0.11 -0.04 2.12 2.35 1ozoA3 VAL 76 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 1ozoA3 VAL 76 HG23 -0.02 -0.02 0.01 -0.04 0.95 0.88 1ozoA3 PHE 77 H 0.13 0.56 -0.03 -0.55 8.34 8.45 1ozoA3 PHE 77 HA -0.08 0.05 0.59 -0.75 4.62 4.42 1ozoA3 PHE 77 HB2 -0.08 0.22 0.17 -0.04 3.15 3.43 1ozoA3 PHE 77 HB3 -0.10 -0.04 0.02 -0.04 3.06 2.89 1ozoA3 PHE 77 HD2 -0.03 -0.01 -0.03 -0.04 7.28 7.17 1ozoA3 PHE 77 HE2 0.01 0.01 -0.04 -0.04 7.38 7.31 1ozoA3 PHE 77 HZ 0.01 0.02 -0.03 -0.04 7.32 7.27 1ozoA3 VAL 78 H -0.22 0.74 -0.10 -0.55 8.24 8.12 1ozoA3 VAL 78 HA -0.26 0.01 0.62 -0.75 4.13 3.74 1ozoA3 VAL 78 HB -0.29 0.12 0.12 -0.04 2.12 2.02 1ozoA3 VAL 78 HG13 -0.17 -0.01 -0.01 -0.04 0.97 0.74 1ozoA3 VAL 78 HG23 -1.11 0.03 -0.06 -0.04 0.95 -0.24 1ozoA3 ALA 79 H -0.15 0.59 -0.10 -0.55 8.40 8.20 1ozoA3 ALA 79 HA -0.13 -0.03 0.43 -0.75 4.34 3.86 1ozoA3 ALA 79 HB3 -0.12 0.05 0.16 -0.04 1.41 1.45 1ozoA3 ALA 80 H -0.20 0.16 -0.71 -0.55 8.40 7.11 1ozoA3 ALA 80 HA -0.21 0.07 0.79 -0.75 4.34 4.24 1ozoA3 ALA 80 HB3 -0.42 0.03 0.10 -0.04 1.41 1.07 1ozoA3 ILE 81 H -0.09 0.53 0.03 -0.55 8.25 8.17 1ozoA3 ILE 81 HA 0.17 0.01 0.48 -0.75 4.18 4.09 1ozoA3 ILE 81 HB -0.10 0.13 0.30 -0.04 1.89 2.18 1ozoA3 ILE 81 HG12 -0.17 0.05 -0.04 -0.04 1.49 1.30 1ozoA3 ILE 81 HG13 -0.37 -0.05 0.01 -0.04 1.21 0.76 1ozoA3 ILE 81 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.87 1ozoA3 ILE 81 HD13 0.03 -0.04 -0.09 -0.04 0.88 0.74 1ozoA3 THR 82 H -0.07 0.51 0.02 -0.55 8.28 8.19 1ozoA3 THR 82 HA -0.03 0.07 0.57 -0.75 4.39 4.24 1ozoA3 THR 82 HB -0.07 0.01 0.10 -0.04 4.32 4.32 1ozoA3 THR 82 HG23 -0.14 0.01 0.03 -0.04 1.22 1.08 1ozoA3 SER 83 H -0.17 0.22 -0.53 -0.55 8.46 7.44 1ozoA3 SER 83 HA -0.52 -0.02 0.41 -0.75 4.49 3.60 1ozoA3 SER 83 HB2 -0.56 -0.09 0.12 -0.04 3.95 3.38 1ozoA3 SER 83 HB3 -0.32 0.16 0.19 -0.04 3.93 3.92 1ozoA3 ALA 84 H 0.02 0.32 -0.37 -0.55 8.40 7.82 1ozoA3 ALA 84 HA 0.04 0.01 0.49 -0.75 4.34 4.12 1ozoA3 ALA 84 HB3 0.17 0.03 0.12 -0.04 1.41 1.69 1ozoA3 SER 85 H -0.01 0.39 -0.36 -0.55 8.46 7.95 1ozoA3 SER 85 HA -0.03 0.07 0.73 -0.75 4.49 4.50 1ozoA3 SER 85 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.93 1ozoA3 SER 85 HB3 -0.01 -0.03 0.16 -0.04 3.93 4.01 1ozoA3 HIS 86 H 0.04 0.19 -0.22 -0.55 8.41 7.88 1ozoA3 HIS 86 HA -0.22 0.10 0.10 -0.75 4.63 3.86 1ozoA3 HIS 86 HB2 -0.19 0.03 -0.05 -0.04 3.26 3.01 1ozoA3 HIS 86 HB3 -0.17 0.08 0.05 -0.04 3.20 3.11 1ozoA3 HIS 86 HD2 -0.20 0.13 -0.11 -0.04 6.97 6.74 1ozoA3 HIS 86 HE1 -1.59 0.06 -0.03 -0.04 7.75 6.14 1ozoA3 LYS 87 H -0.04 0.64 0.15 -0.55 8.42 8.63 1ozoA3 LYS 87 HA -0.11 0.04 0.26 -0.75 4.32 3.76 1ozoA3 LYS 87 HB2 -0.52 0.06 -0.10 -0.04 1.87 1.27 1ozoA3 LYS 87 HB3 0.08 -0.03 0.16 -0.04 1.79 1.97 1ozoA3 LYS 87 HG2 0.08 -0.04 -0.01 -0.04 1.46 1.46 1ozoA3 LYS 87 HG3 0.03 -0.02 0.04 -0.04 1.46 1.46 1ozoA3 LYS 87 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 1ozoA3 LYS 87 HD3 -0.06 -0.05 -0.31 -0.04 1.68 1.21 1ozoA3 LYS 87 HE2 -0.14 -0.04 -0.25 -0.04 2.99 2.52 1ozoA3 LYS 87 HE3 0.04 -0.10 -0.07 -0.04 2.99 2.83 1ozoA3 TYR 88 H -1.78 0.04 -0.61 -0.55 8.29 5.38 1ozoA3 TYR 88 HA -0.56 -0.11 0.20 -0.75 4.56 3.33 1ozoA3 TYR 88 HB2 -0.08 0.17 0.20 -0.04 3.06 3.31 1ozoA3 TYR 88 HB3 -0.09 -0.05 0.13 -0.04 2.98 2.93 1ozoA3 TYR 88 HD2 0.01 0.03 -0.19 -0.04 7.15 6.96 1ozoA3 TYR 88 HE2 0.07 0.01 -0.05 -0.04 6.85 6.84 1ozoA3 PHE 89 H -0.57 0.44 -0.03 -0.55 8.34 7.63 1ozoA3 PHE 89 HA -0.01 0.03 0.25 -0.75 4.62 4.13 1ozoA3 PHE 89 HB2 -0.01 -0.02 -0.01 -0.04 3.15 3.06 1ozoA3 PHE 89 HB3 -0.01 0.20 0.18 -0.04 3.06 3.38 1ozoA3 PHE 89 HD2 -0.01 0.06 -0.17 -0.04 7.28 7.12 1ozoA3 PHE 89 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.32 1ozoA3 PHE 89 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.21 1ozoA3 GLU 90 H 0.11 0.23 -0.22 -0.55 8.60 8.17 1ozoA3 GLU 90 HA 0.05 0.07 0.27 -0.75 4.29 3.93 1ozoA3 GLU 90 HB2 0.09 0.02 -0.02 -0.04 2.09 2.15 1ozoA3 GLU 90 HB3 0.11 0.15 0.20 -0.04 1.99 2.42 1ozoA3 GLU 90 HG2 0.03 0.03 -0.19 -0.04 2.34 2.17 1ozoA3 GLU 90 HG3 0.04 -0.00 -0.01 -0.04 2.34 2.32 1ozoA3 LYS 91 H -0.03 0.77 0.23 -0.55 8.42 8.84 1ozoA3 LYS 91 HA -0.02 0.06 0.41 -0.75 4.32 4.02 1ozoA3 LYS 91 HB2 -0.27 0.16 0.16 -0.04 1.87 1.87 1ozoA3 LYS 91 HB3 -0.08 -0.07 0.06 -0.04 1.79 1.66 1ozoA3 LYS 91 HG2 -0.11 0.13 0.06 -0.04 1.46 1.50 1ozoA3 LYS 91 HG3 -0.04 -0.06 0.07 -0.04 1.46 1.39 1ozoA3 LYS 91 HD2 0.00 -0.17 0.16 -0.04 1.69 1.64 1ozoA3 LYS 91 HD3 -0.08 0.19 0.19 -0.04 1.68 1.94 1ozoA3 LYS 91 HE2 0.00 0.07 0.05 -0.04 2.99 3.07 1ozoA3 LYS 91 HE3 0.00 -0.04 0.03 -0.04 2.99 2.94 1ozoA3 THR 92 H -0.05 -0.14 -0.96 -0.55 8.28 6.57 1ozoA3 THR 92 HA 0.03 0.18 0.01 -0.75 4.39 3.86 1ozoA3 THR 92 HB 0.12 -0.04 -0.10 -0.04 4.32 4.26 1ozoA3 THR 92 HG23 0.21 -0.01 -0.14 -0.04 1.22 1.24 1ozoA3 GLY 93 H -0.01 0.03 -0.39 -0.55 8.43 7.51 1ozoA3 GLY 93 HA2 0.07 0.13 0.10 -0.51 4.01 3.81 1ozoA3 GLY 93 HA3 0.09 0.40 0.11 -0.51 4.01 4.10 1ozoA3 LEU 94 H 0.05 0.40 -0.61 -0.55 8.37 7.66 1ozoA3 LEU 94 HA 0.03 0.16 0.63 -0.75 4.35 4.42 1ozoA3 LEU 94 HB2 0.05 -0.10 -0.06 -0.04 1.64 1.50 1ozoA3 LEU 94 HB3 0.04 0.05 -0.03 -0.04 1.64 1.66 1ozoA3 LEU 94 HG 0.02 0.03 -0.01 -0.04 1.64 1.64 1ozoA3 LEU 94 HD13 0.02 0.01 0.10 -0.04 0.93 1.02 1ozoA3 LEU 94 HD23 0.03 0.00 0.00 -0.04 0.89 0.89 1ozoA3 LYS 95 H 0.04 0.52 0.13 -0.55 8.42 8.56 1ozoA3 LYS 95 HA 0.02 0.19 0.63 -0.75 4.32 4.41 1ozoA3 LYS 95 HB2 0.02 0.01 0.03 -0.04 1.87 1.88 1ozoA3 LYS 95 HB3 0.02 0.03 -0.23 -0.04 1.79 1.57 1ozoA3 LYS 95 HG2 0.02 0.09 -0.07 -0.04 1.46 1.47 1ozoA3 LYS 95 HG3 0.03 0.12 0.08 -0.04 1.46 1.65 1ozoA3 LYS 95 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 1ozoA3 LYS 95 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 1ozoA3 LYS 95 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 1ozoA3 LYS 95 HE3 0.03 -0.00 0.02 -0.04 2.99 3.00