============================================================================= 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 37.736 49.468 38.479 -99.200 -91.000 TYR 18 0.840 35.941 42.640 31.530 -99.200 -91.000 PHE 44 1.000 47.734 36.237 37.673 -99.200 -91.000 PHE 71 1.000 40.575 55.080 40.489 -99.200 -91.000 PHE 74 1.000 41.851 45.745 37.683 -99.200 -91.000 PHE 77 1.000 47.965 44.325 45.559 -99.200 -91.000 HIS 86 0.900 59.331 37.396 38.990 -99.200 -91.000 TYR 88 0.840 63.545 37.487 39.150 -99.200 -91.000 PHE 89 1.000 59.333 33.508 31.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozoA2 MET 1 HA 0.01 -0.13 0.11 -0.75 4.52 3.76 1ozoA2 MET 1 HB2 0.01 0.03 0.01 -0.04 2.15 2.15 1ozoA2 MET 1 HB3 0.01 0.01 -0.09 -0.04 2.03 1.91 1ozoA2 MET 1 HG2 0.01 -0.00 -0.00 -0.04 2.63 2.60 1ozoA2 MET 1 HG3 0.01 0.01 -0.21 -0.04 2.56 2.33 1ozoA2 MET 1 HE3 0.01 0.02 0.00 -0.04 2.10 2.09 1ozoA2 THR 2 H 0.01 0.14 0.14 -0.55 8.28 8.02 1ozoA2 THR 2 HA 0.01 0.22 0.50 -0.75 4.39 4.36 1ozoA2 THR 2 HB 0.01 0.00 0.19 -0.04 4.32 4.47 1ozoA2 THR 2 HG23 0.01 0.07 -0.18 -0.04 1.22 1.08 1ozoA2 GLU 3 H 0.01 0.23 0.15 -0.55 8.60 8.44 1ozoA2 GLU 3 HA 0.01 0.14 0.54 -0.75 4.29 4.23 1ozoA2 GLU 3 HB2 0.01 -0.04 0.17 -0.04 2.09 2.18 1ozoA2 GLU 3 HB3 0.01 0.09 0.09 -0.04 1.99 2.14 1ozoA2 GLU 3 HG2 0.01 0.05 0.08 -0.04 2.34 2.44 1ozoA2 GLU 3 HG3 0.01 -0.04 0.15 -0.04 2.34 2.42 1ozoA2 LEU 4 H 0.01 0.11 -0.01 -0.55 8.37 7.93 1ozoA2 LEU 4 HA 0.01 0.13 0.38 -0.75 4.35 4.12 1ozoA2 LEU 4 HB2 0.00 0.03 0.12 -0.04 1.64 1.76 1ozoA2 LEU 4 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 1ozoA2 LEU 4 HG 0.00 0.00 -0.03 -0.04 1.64 1.57 1ozoA2 LEU 4 HD13 -0.00 0.02 0.03 -0.04 0.93 0.93 1ozoA2 LEU 4 HD23 0.00 0.02 -0.03 -0.04 0.89 0.83 1ozoA2 GLU 5 H 0.01 0.01 -0.30 -0.55 8.60 7.78 1ozoA2 GLU 5 HA 0.02 0.10 0.36 -0.75 4.29 4.00 1ozoA2 GLU 5 HB2 0.01 -0.15 0.07 -0.04 2.09 1.97 1ozoA2 GLU 5 HB3 0.01 0.13 0.02 -0.04 1.99 2.11 1ozoA2 GLU 5 HG2 0.01 -0.09 -0.08 -0.04 2.34 2.13 1ozoA2 GLU 5 HG3 0.01 0.10 -0.06 -0.04 2.34 2.34 1ozoA2 ALA 6 H 0.01 0.52 -0.13 -0.55 8.40 8.26 1ozoA2 ALA 6 HA 0.02 0.07 0.58 -0.75 4.34 4.25 1ozoA2 ALA 6 HB3 0.01 0.04 0.13 -0.04 1.41 1.55 1ozoA2 ALA 7 H 0.02 0.45 -0.04 -0.55 8.40 8.29 1ozoA2 ALA 7 HA 0.02 0.04 0.41 -0.75 4.34 4.06 1ozoA2 ALA 7 HB3 0.02 0.05 0.14 -0.04 1.41 1.57 1ozoA2 MET 8 H 0.02 0.54 -0.09 -0.55 8.47 8.39 1ozoA2 MET 8 HA 0.03 0.00 0.54 -0.75 4.52 4.35 1ozoA2 MET 8 HB2 0.03 0.04 0.14 -0.04 2.15 2.31 1ozoA2 MET 8 HB3 0.04 -0.05 0.09 -0.04 2.03 2.07 1ozoA2 MET 8 HG2 0.01 -0.03 0.04 -0.04 2.63 2.61 1ozoA2 MET 8 HG3 0.01 0.18 0.08 -0.04 2.56 2.79 1ozoA2 MET 8 HE3 0.01 -0.00 -0.13 -0.04 2.10 1.93 1ozoA2 GLY 9 H 0.03 0.54 -0.25 -0.55 8.43 8.20 1ozoA2 GLY 9 HA2 0.04 -0.05 0.52 -0.51 4.01 4.01 1ozoA2 GLY 9 HA3 0.03 0.13 0.39 -0.51 4.01 4.04 1ozoA2 MET 10 H 0.04 0.49 -0.43 -0.55 8.47 8.02 1ozoA2 MET 10 HA 0.06 0.06 0.64 -0.75 4.52 4.53 1ozoA2 MET 10 HB2 0.05 0.15 0.15 -0.04 2.15 2.46 1ozoA2 MET 10 HB3 0.05 -0.05 0.12 -0.04 2.03 2.11 1ozoA2 MET 10 HG2 0.03 -0.04 -0.06 -0.04 2.63 2.52 1ozoA2 MET 10 HG3 0.03 0.16 0.05 -0.04 2.56 2.76 1ozoA2 MET 10 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 1ozoA2 ILE 11 H 0.07 0.34 0.02 -0.55 8.25 8.13 1ozoA2 ILE 11 HA 0.17 0.11 0.92 -0.75 4.18 4.62 1ozoA2 ILE 11 HB 0.09 -0.03 0.09 -0.04 1.89 1.99 1ozoA2 ILE 11 HG12 0.05 0.08 0.22 -0.04 1.49 1.80 1ozoA2 ILE 11 HG13 0.01 -0.01 0.04 -0.04 1.21 1.21 1ozoA2 ILE 11 HG23 0.06 0.01 0.01 -0.04 0.93 0.97 1ozoA2 ILE 11 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.80 1ozoA2 ILE 12 H 0.11 0.72 0.13 -0.55 8.25 8.66 1ozoA2 ILE 12 HA 0.25 0.02 0.76 -0.75 4.18 4.46 1ozoA2 ILE 12 HB 0.08 0.11 0.13 -0.04 1.89 2.16 1ozoA2 ILE 12 HG12 0.22 -0.05 0.06 -0.04 1.49 1.68 1ozoA2 ILE 12 HG13 0.13 0.06 0.04 -0.04 1.21 1.40 1ozoA2 ILE 12 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.87 1ozoA2 ILE 12 HD13 0.13 -0.00 -0.02 -0.04 0.88 0.94 1ozoA2 ASP 13 H 0.10 0.39 -0.41 -0.55 8.40 7.93 1ozoA2 ASP 13 HA 0.07 0.03 0.51 -0.75 4.63 4.48 1ozoA2 ASP 13 HB2 0.05 0.11 0.18 -0.04 2.71 3.00 1ozoA2 ASP 13 HB3 0.07 0.11 0.22 -0.04 2.70 3.07 1ozoA2 VAL 14 H 0.15 0.54 -0.18 -0.55 8.24 8.20 1ozoA2 VAL 14 HA 0.17 0.03 0.30 -0.75 4.13 3.88 1ozoA2 VAL 14 HB 0.29 0.08 0.21 -0.04 2.12 2.65 1ozoA2 VAL 14 HG13 0.29 -0.01 -0.03 -0.04 0.97 1.18 1ozoA2 VAL 14 HG23 0.15 0.05 0.11 -0.04 0.95 1.22 1ozoA2 PHE 15 H 0.35 0.42 -0.41 -0.55 8.34 8.15 1ozoA2 PHE 15 HA -0.16 0.01 0.59 -0.75 4.62 4.31 1ozoA2 PHE 15 HB2 0.20 0.07 0.13 -0.04 3.15 3.51 1ozoA2 PHE 15 HB3 0.12 0.13 0.15 -0.04 3.06 3.43 1ozoA2 PHE 15 HD2 -0.37 0.05 -0.11 -0.04 7.28 6.81 1ozoA2 PHE 15 HE2 -0.01 0.17 -0.11 -0.04 7.38 7.39 1ozoA2 PHE 15 HZ 0.04 0.05 0.05 -0.04 7.32 7.42 1ozoA2 SER 16 H 0.19 0.72 -0.04 -0.55 8.46 8.78 1ozoA2 SER 16 HA 0.06 -0.08 0.37 -0.75 4.49 4.09 1ozoA2 SER 16 HB2 0.04 0.07 0.13 -0.04 3.95 4.15 1ozoA2 SER 16 HB3 0.02 -0.03 0.08 -0.04 3.93 3.95 1ozoA2 ARG 17 H -0.01 0.36 -0.63 -0.55 8.46 7.64 1ozoA2 ARG 17 HA -0.14 0.11 0.59 -0.75 4.34 4.14 1ozoA2 ARG 17 HB2 -0.04 0.00 -0.15 -0.04 1.90 1.67 1ozoA2 ARG 17 HB3 -0.00 0.11 0.05 -0.04 1.80 1.91 1ozoA2 ARG 17 HG2 -0.36 0.01 -0.12 -0.04 1.67 1.16 1ozoA2 ARG 17 HG3 -0.21 -0.02 -0.02 -0.04 1.67 1.37 1ozoA2 ARG 17 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.04 1ozoA2 ARG 17 HD3 0.04 -0.02 -0.27 -0.04 3.22 2.93 1ozoA2 TYR 18 H -0.05 0.42 0.08 -0.55 8.29 8.18 1ozoA2 TYR 18 HA -0.15 0.20 0.77 -0.75 4.56 4.63 1ozoA2 TYR 18 HB2 -0.23 0.17 0.14 -0.04 3.06 3.11 1ozoA2 TYR 18 HB3 -0.22 -0.04 0.05 -0.04 2.98 2.73 1ozoA2 TYR 18 HD2 -0.07 0.06 0.02 -0.04 7.15 7.13 1ozoA2 TYR 18 HE2 -0.02 -0.03 -0.11 -0.04 6.85 6.65 1ozoA2 SER 19 H -0.41 0.63 0.12 -0.55 8.46 8.26 1ozoA2 SER 19 HA -0.22 0.18 0.35 -0.75 4.49 4.04 1ozoA2 SER 19 HB2 -0.98 -0.04 -0.19 -0.04 3.95 2.69 1ozoA2 SER 19 HB3 -0.46 0.05 -0.36 -0.04 3.93 3.12 1ozoA2 GLY 20 H -0.17 0.07 -0.67 -0.55 8.43 7.12 1ozoA2 GLY 20 HA2 -0.09 0.23 0.14 -0.51 4.01 3.78 1ozoA2 GLY 20 HA3 -0.08 0.10 0.42 -0.51 4.01 3.94 1ozoA2 SER 21 H -0.09 0.08 -0.39 -0.55 8.46 7.51 1ozoA2 SER 21 HA 0.16 -0.06 0.18 -0.75 4.49 4.01 1ozoA2 SER 21 HB2 0.02 0.00 0.01 -0.04 3.95 3.94 1ozoA2 SER 21 HB3 0.00 0.16 0.31 -0.04 3.93 4.37 1ozoA2 GLU 22 H -0.01 0.72 -0.49 -0.55 8.60 8.27 1ozoA2 GLU 22 HA 0.03 -0.02 0.65 -0.75 4.29 4.21 1ozoA2 GLU 22 HB2 0.01 0.04 -0.06 -0.04 2.09 2.05 1ozoA2 GLU 22 HB3 0.03 -0.10 -0.01 -0.04 1.99 1.87 1ozoA2 GLU 22 HG2 0.06 0.09 -0.19 -0.04 2.34 2.26 1ozoA2 GLU 22 HG3 0.02 -0.01 -0.33 -0.04 2.34 1.99 1ozoA2 GLY 23 H 0.00 0.30 0.38 -0.55 8.43 8.56 1ozoA2 GLY 23 HA2 -0.02 0.03 0.48 -0.51 4.01 4.00 1ozoA2 GLY 23 HA3 -0.03 0.17 0.25 -0.51 4.01 3.89 1ozoA2 SER 24 H 0.00 0.40 0.42 -0.55 8.46 8.74 1ozoA2 SER 24 HA -0.01 0.16 0.72 -0.75 4.49 4.61 1ozoA2 SER 24 HB2 -0.03 0.03 -0.25 -0.04 3.95 3.67 1ozoA2 SER 24 HB3 0.00 -0.12 -0.09 -0.04 3.93 3.68 1ozoA2 THR 25 H 0.01 0.13 0.23 -0.55 8.28 8.11 1ozoA2 THR 25 HA 0.03 0.12 0.30 -0.75 4.39 4.09 1ozoA2 THR 25 HB 0.05 -0.02 -0.21 -0.04 4.32 4.10 1ozoA2 THR 25 HG23 0.04 -0.01 0.07 -0.04 1.22 1.28 1ozoA2 GLN 26 H 0.09 0.20 -0.04 -0.55 8.47 8.18 1ozoA2 GLN 26 HA 0.13 0.24 0.93 -0.75 4.36 4.91 1ozoA2 GLN 26 HB2 0.21 0.13 0.25 -0.04 2.15 2.71 1ozoA2 GLN 26 HB3 0.10 0.02 0.07 -0.04 2.02 2.17 1ozoA2 GLN 26 HG2 0.10 -0.02 0.08 -0.04 2.40 2.52 1ozoA2 GLN 26 HG3 0.17 -0.09 0.12 -0.04 2.39 2.54 1ozoA2 GLN 26 HE21 0.30 -0.17 0.11 -0.04 6.97 7.16 1ozoA2 GLN 26 HE22 0.26 0.06 0.05 -0.04 7.69 8.02 1ozoA2 THR 27 H 0.09 0.20 -0.51 -0.55 8.28 7.50 1ozoA2 THR 27 HA 0.35 0.25 0.34 -0.75 4.39 4.58 1ozoA2 THR 27 HB 0.08 -0.10 -0.98 -0.04 4.32 3.29 1ozoA2 THR 27 HG23 0.09 -0.05 -0.38 -0.04 1.22 0.84 1ozoA2 LEU 28 H 0.16 0.75 0.11 -0.55 8.37 8.84 1ozoA2 LEU 28 HA -0.13 0.08 0.51 -0.75 4.35 4.05 1ozoA2 LEU 28 HB2 0.02 0.09 0.21 -0.04 1.64 1.93 1ozoA2 LEU 28 HB3 -0.06 -0.03 0.02 -0.04 1.64 1.53 1ozoA2 LEU 28 HG -0.25 0.02 -0.18 -0.04 1.64 1.19 1ozoA2 LEU 28 HD13 -0.73 0.01 -0.26 -0.04 0.93 -0.09 1ozoA2 LEU 28 HD23 -0.52 0.01 -0.04 -0.04 0.89 0.30 1ozoA2 THR 29 H -0.04 0.27 0.23 -0.55 8.28 8.20 1ozoA2 THR 29 HA -0.01 0.17 0.84 -0.75 4.39 4.64 1ozoA2 THR 29 HB -0.01 0.15 0.15 -0.04 4.32 4.57 1ozoA2 THR 29 HG23 -0.02 -0.03 0.00 -0.04 1.22 1.13 1ozoA2 LYS 30 H -0.01 0.21 0.10 -0.55 8.42 8.16 1ozoA2 LYS 30 HA -0.02 0.13 0.18 -0.75 4.32 3.85 1ozoA2 LYS 30 HB2 -0.01 0.04 0.11 -0.04 1.87 1.97 1ozoA2 LYS 30 HB3 -0.01 0.03 0.04 -0.04 1.79 1.80 1ozoA2 LYS 30 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.32 1ozoA2 LYS 30 HG3 -0.01 0.03 -0.12 -0.04 1.46 1.32 1ozoA2 LYS 30 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1ozoA2 LYS 30 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1ozoA2 LYS 30 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1ozoA2 LYS 30 HE3 -0.01 0.05 0.01 -0.04 2.99 3.00 1ozoA2 GLY 31 H -0.02 0.04 -0.31 -0.55 8.43 7.60 1ozoA2 GLY 31 HA2 -0.01 0.13 0.56 -0.51 4.01 4.18 1ozoA2 GLY 31 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 1ozoA2 GLU 32 H -0.03 0.19 -0.24 -0.55 8.60 7.97 1ozoA2 GLU 32 HA -0.02 0.16 0.58 -0.75 4.29 4.26 1ozoA2 GLU 32 HB2 -0.04 -0.03 0.11 -0.04 2.09 2.09 1ozoA2 GLU 32 HB3 -0.06 -0.05 0.25 -0.04 1.99 2.09 1ozoA2 GLU 32 HG2 -0.12 0.13 0.01 -0.04 2.34 2.31 1ozoA2 GLU 32 HG3 -0.06 0.09 0.08 -0.04 2.34 2.41 1ozoA2 LEU 33 H -0.06 0.56 -0.01 -0.55 8.37 8.32 1ozoA2 LEU 33 HA -0.14 0.06 0.28 -0.75 4.35 3.79 1ozoA2 LEU 33 HB2 -0.05 0.06 -0.11 -0.04 1.64 1.50 1ozoA2 LEU 33 HB3 -0.04 0.08 -0.07 -0.04 1.64 1.57 1ozoA2 LEU 33 HG -0.03 -0.01 -0.03 -0.04 1.64 1.53 1ozoA2 LEU 33 HD13 0.01 0.01 -0.23 -0.04 0.93 0.68 1ozoA2 LEU 33 HD23 -0.02 -0.02 -0.22 -0.04 0.89 0.58 1ozoA2 LYS 34 H -0.05 0.19 -0.51 -0.55 8.42 7.49 1ozoA2 LYS 34 HA -0.05 0.03 0.28 -0.75 4.32 3.82 1ozoA2 LYS 34 HB2 -0.02 0.03 0.09 -0.04 1.87 1.93 1ozoA2 LYS 34 HB3 -0.02 0.10 0.12 -0.04 1.79 1.94 1ozoA2 LYS 34 HG2 -0.02 0.08 0.04 -0.04 1.46 1.51 1ozoA2 LYS 34 HG3 -0.02 0.00 -0.07 -0.04 1.46 1.33 1ozoA2 LYS 34 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 1ozoA2 LYS 34 HD3 -0.01 -0.04 0.12 -0.04 1.68 1.71 1ozoA2 LYS 34 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1ozoA2 LYS 34 HE3 -0.00 -0.06 0.06 -0.04 2.99 2.95 1ozoA2 VAL 35 H -0.06 0.31 -0.12 -0.55 8.24 7.82 1ozoA2 VAL 35 HA -0.03 0.05 0.31 -0.75 4.13 3.70 1ozoA2 VAL 35 HB 0.17 0.11 0.02 -0.04 2.12 2.38 1ozoA2 VAL 35 HG13 0.10 0.00 0.07 -0.04 0.97 1.10 1ozoA2 VAL 35 HG23 0.02 0.03 0.06 -0.04 0.95 1.02 1ozoA2 LEU 36 H -0.40 0.17 -0.55 -0.55 8.37 7.04 1ozoA2 LEU 36 HA -1.25 0.09 0.61 -0.75 4.35 3.04 1ozoA2 LEU 36 HB2 -1.30 0.02 0.04 -0.04 1.64 0.37 1ozoA2 LEU 36 HB3 -0.47 0.19 0.04 -0.04 1.64 1.36 1ozoA2 LEU 36 HG -0.14 -0.01 -0.31 -0.04 1.64 1.14 1ozoA2 LEU 36 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.81 1ozoA2 LEU 36 HD23 -0.21 0.00 -0.04 -0.04 0.89 0.60 1ozoA2 MET 37 H -0.16 0.40 -0.15 -0.55 8.47 8.00 1ozoA2 MET 37 HA -0.05 0.05 0.37 -0.75 4.52 4.13 1ozoA2 MET 37 HB2 -0.03 0.14 0.20 -0.04 2.15 2.42 1ozoA2 MET 37 HB3 0.02 -0.03 -0.03 -0.04 2.03 1.95 1ozoA2 MET 37 HG2 -0.07 0.27 0.08 -0.04 2.63 2.87 1ozoA2 MET 37 HG3 -0.02 -0.13 -0.01 -0.04 2.56 2.36 1ozoA2 MET 37 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 1ozoA2 GLU 38 H -0.04 0.36 0.01 -0.55 8.60 8.38 1ozoA2 GLU 38 HA 0.02 0.00 0.25 -0.75 4.29 3.81 1ozoA2 GLU 38 HB2 -0.00 0.05 -0.02 -0.04 2.09 2.07 1ozoA2 GLU 38 HB3 0.01 0.02 -0.02 -0.04 1.99 1.97 1ozoA2 GLU 38 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1ozoA2 GLU 38 HG3 -0.01 0.06 0.08 -0.04 2.34 2.43 1ozoA2 LYS 39 H -0.03 0.01 -0.83 -0.55 8.42 7.02 1ozoA2 LYS 39 HA 0.04 0.07 0.50 -0.75 4.32 4.18 1ozoA2 LYS 39 HB2 -0.03 0.06 0.06 -0.04 1.87 1.91 1ozoA2 LYS 39 HB3 0.09 -0.01 0.03 -0.04 1.79 1.86 1ozoA2 LYS 39 HG2 0.06 -0.09 -0.10 -0.04 1.46 1.29 1ozoA2 LYS 39 HG3 0.16 0.12 0.05 -0.04 1.46 1.75 1ozoA2 LYS 39 HD2 0.07 0.00 0.01 -0.04 1.69 1.73 1ozoA2 LYS 39 HD3 0.08 -0.03 -0.01 -0.04 1.68 1.68 1ozoA2 LYS 39 HE2 0.09 -0.03 -0.01 -0.04 2.99 3.00 1ozoA2 LYS 39 HE3 0.21 0.03 0.00 -0.04 2.99 3.19 1ozoA2 GLU 40 H -0.03 0.63 0.14 -0.55 8.60 8.80 1ozoA2 GLU 40 HA 0.05 0.14 0.55 -0.75 4.29 4.29 1ozoA2 GLU 40 HB2 0.06 -0.02 0.06 -0.04 2.09 2.15 1ozoA2 GLU 40 HB3 0.08 -0.03 0.12 -0.04 1.99 2.12 1ozoA2 GLU 40 HG2 -0.01 0.12 0.15 -0.04 2.34 2.56 1ozoA2 GLU 40 HG3 0.14 -0.06 0.05 -0.04 2.34 2.43 1ozoA2 LEU 41 H 0.03 0.44 -0.02 -0.55 8.37 8.27 1ozoA2 LEU 41 HA 0.12 0.16 0.68 -0.75 4.35 4.56 1ozoA2 LEU 41 HB2 -0.02 -0.11 0.16 -0.04 1.64 1.63 1ozoA2 LEU 41 HB3 -0.06 -0.09 0.18 -0.04 1.64 1.62 1ozoA2 LEU 41 HG -0.06 0.19 -0.03 -0.04 1.64 1.69 1ozoA2 LEU 41 HD13 0.03 -0.04 -0.25 -0.04 0.93 0.63 1ozoA2 LEU 41 HD23 -0.43 -0.03 0.01 -0.04 0.89 0.40 1ozoA2 PRO 42 HA 0.07 -0.01 0.47 -0.51 4.44 4.47 1ozoA2 PRO 42 HB2 0.06 0.02 -0.04 -0.04 2.28 2.29 1ozoA2 PRO 42 HB3 0.04 -0.02 0.06 -0.04 2.02 2.06 1ozoA2 PRO 42 HG2 0.05 0.05 0.01 -0.04 2.03 2.11 1ozoA2 PRO 42 HG3 0.05 0.12 0.03 -0.04 2.03 2.19 1ozoA2 PRO 42 HD2 0.08 0.13 -0.22 -0.04 3.68 3.63 1ozoA2 PRO 42 HD3 0.06 0.19 -0.47 -0.04 3.65 3.38 1ozoA2 GLY 43 H 0.02 0.16 0.05 -0.55 8.43 8.12 1ozoA2 GLY 43 HA2 -0.08 0.05 0.37 -0.51 4.01 3.84 1ozoA2 GLY 43 HA3 -0.18 0.23 0.61 -0.51 4.01 4.16 1ozoA2 PHE 44 H 0.04 0.59 -0.38 -0.55 8.34 8.04 1ozoA2 PHE 44 HA 0.00 0.06 0.39 -0.75 4.62 4.32 1ozoA2 PHE 44 HB2 0.00 0.27 0.08 -0.04 3.15 3.46 1ozoA2 PHE 44 HB3 0.01 -0.15 0.09 -0.04 3.06 2.95 1ozoA2 PHE 44 HD2 0.00 0.11 -0.01 -0.04 7.28 7.34 1ozoA2 PHE 44 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.37 1ozoA2 PHE 44 HZ -0.01 0.04 0.02 -0.04 7.32 7.33 1ozoA2 LEU 45 H 0.11 0.19 -0.49 -0.55 8.37 7.63 1ozoA2 LEU 45 HA 0.05 -0.03 0.37 -0.75 4.35 3.99 1ozoA2 LEU 45 HB2 0.03 -0.01 -0.08 -0.04 1.64 1.55 1ozoA2 LEU 45 HB3 0.03 0.05 0.02 -0.04 1.64 1.70 1ozoA2 LEU 45 HG 0.09 0.01 -0.03 -0.04 1.64 1.66 1ozoA2 LEU 45 HD13 0.04 0.05 -0.03 -0.04 0.93 0.94 1ozoA2 LEU 45 HD23 0.05 0.00 -0.37 -0.04 0.89 0.53 1ozoA2 GLN 46 H -0.01 0.59 -0.40 -0.55 8.47 8.11 1ozoA2 GLN 46 HA -0.00 0.06 0.41 -0.75 4.36 4.08 1ozoA2 GLN 46 HB2 -0.04 0.04 0.06 -0.04 2.15 2.16 1ozoA2 GLN 46 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 1ozoA2 GLN 46 HG2 -0.04 -0.02 0.10 -0.04 2.40 2.40 1ozoA2 GLN 46 HG3 -0.06 -0.01 0.05 -0.04 2.39 2.34 1ozoA2 GLN 46 HE21 -0.01 -0.04 -0.10 -0.04 6.97 6.78 1ozoA2 GLN 46 HE22 -0.01 0.00 -0.01 -0.04 7.69 7.63 1ozoA2 SER 47 H 0.02 0.23 -0.28 -0.55 8.46 7.88 1ozoA2 SER 47 HA 0.01 0.20 0.72 -0.75 4.49 4.67 1ozoA2 SER 47 HB2 0.04 0.04 -0.05 -0.04 3.95 3.95 1ozoA2 SER 47 HB3 0.02 -0.11 -0.14 -0.04 3.93 3.67 1ozoA2 GLY 48 H 0.05 0.38 0.08 -0.55 8.43 8.39 1ozoA2 GLY 48 HA2 0.04 -0.04 0.24 -0.51 4.01 3.74 1ozoA2 GLY 48 HA3 0.02 0.20 0.08 -0.51 4.01 3.81 1ozoA2 LYS 49 H 0.02 0.56 -0.70 -0.55 8.42 7.75 1ozoA2 LYS 49 HA 0.01 0.05 0.02 -0.75 4.32 3.65 1ozoA2 LYS 49 HB2 0.00 -0.06 0.20 -0.04 1.87 1.97 1ozoA2 LYS 49 HB3 0.01 0.22 0.42 -0.04 1.79 2.39 1ozoA2 LYS 49 HG2 0.00 -0.18 0.14 -0.04 1.46 1.38 1ozoA2 LYS 49 HG3 0.00 0.07 0.05 -0.04 1.46 1.54 1ozoA2 LYS 49 HD2 0.01 0.11 -0.37 -0.04 1.69 1.40 1ozoA2 LYS 49 HD3 0.01 0.11 -0.15 -0.04 1.68 1.60 1ozoA2 LYS 49 HE2 0.00 -0.07 0.01 -0.04 2.99 2.90 1ozoA2 LYS 49 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1ozoA2 ASP 50 H 0.01 0.22 0.13 -0.55 8.40 8.21 1ozoA2 ASP 50 HA 0.00 0.07 0.37 -0.75 4.63 4.32 1ozoA2 ASP 50 HB2 0.01 0.11 -0.08 -0.04 2.71 2.71 1ozoA2 ASP 50 HB3 0.01 0.04 0.20 -0.04 2.70 2.91 1ozoA2 LYS 51 H 0.00 0.03 -0.34 -0.55 8.42 7.56 1ozoA2 LYS 51 HA 0.00 -0.06 0.24 -0.75 4.32 3.75 1ozoA2 LYS 51 HB2 0.00 0.00 0.14 -0.04 1.87 1.97 1ozoA2 LYS 51 HB3 0.00 -0.04 0.06 -0.04 1.79 1.76 1ozoA2 LYS 51 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 1ozoA2 LYS 51 HG3 0.00 0.04 -0.35 -0.04 1.46 1.11 1ozoA2 LYS 51 HD2 0.00 0.04 -0.21 -0.04 1.69 1.48 1ozoA2 LYS 51 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.57 1ozoA2 LYS 51 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1ozoA2 LYS 51 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 1ozoA2 ASP 52 H 0.01 0.33 -0.69 -0.55 8.40 7.50 1ozoA2 ASP 52 HA 0.01 0.10 0.61 -0.75 4.63 4.60 1ozoA2 ASP 52 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 1ozoA2 ASP 52 HB3 0.01 -0.03 0.09 -0.04 2.70 2.74 1ozoA2 ALA 53 H 0.02 0.62 -0.00 -0.55 8.40 8.49 1ozoA2 ALA 53 HA 0.04 0.03 0.27 -0.75 4.34 3.93 1ozoA2 ALA 53 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 1ozoA2 VAL 54 H 0.04 0.25 -0.04 -0.55 8.24 7.94 1ozoA2 VAL 54 HA -0.00 0.12 0.27 -0.75 4.13 3.76 1ozoA2 VAL 54 HB 0.00 0.04 0.20 -0.04 2.12 2.32 1ozoA2 VAL 54 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.86 1ozoA2 VAL 54 HG23 0.00 0.01 -0.22 -0.04 0.95 0.70 1ozoA2 ASP 55 H 0.00 0.71 -0.14 -0.55 8.40 8.43 1ozoA2 ASP 55 HA -0.01 0.05 0.43 -0.75 4.63 4.34 1ozoA2 ASP 55 HB2 -0.00 -0.03 0.09 -0.04 2.71 2.73 1ozoA2 ASP 55 HB3 0.00 0.18 -0.09 -0.04 2.70 2.76 1ozoA2 LYS 56 H 0.01 0.09 -0.64 -0.55 8.42 7.32 1ozoA2 LYS 56 HA -0.02 0.09 0.62 -0.75 4.32 4.26 1ozoA2 LYS 56 HB2 0.04 0.07 -0.01 -0.04 1.87 1.93 1ozoA2 LYS 56 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1ozoA2 LYS 56 HG2 0.01 0.03 -0.27 -0.04 1.46 1.19 1ozoA2 LYS 56 HG3 0.02 0.14 0.00 -0.04 1.46 1.58 1ozoA2 LYS 56 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1ozoA2 LYS 56 HD3 -0.01 -0.09 -0.25 -0.04 1.68 1.29 1ozoA2 LYS 56 HE2 0.00 0.03 -0.01 -0.04 2.99 2.98 1ozoA2 LYS 56 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1ozoA2 LEU 57 H 0.00 0.00 -0.43 -0.55 8.37 7.40 1ozoA2 LEU 57 HA -0.05 0.16 0.53 -0.75 4.35 4.24 1ozoA2 LEU 57 HB2 -0.02 -0.07 0.05 -0.04 1.64 1.57 1ozoA2 LEU 57 HB3 -0.04 0.08 0.09 -0.04 1.64 1.73 1ozoA2 LEU 57 HG -0.09 0.02 0.02 -0.04 1.64 1.55 1ozoA2 LEU 57 HD13 -0.50 0.04 0.01 -0.04 0.93 0.44 1ozoA2 LEU 57 HD23 0.12 -0.05 -0.08 -0.04 0.89 0.84 1ozoA2 LEU 58 H -0.03 -0.03 -0.96 -0.55 8.37 6.80 1ozoA2 LEU 58 HA -0.02 0.12 0.72 -0.75 4.35 4.41 1ozoA2 LEU 58 HB2 -0.01 0.04 -0.03 -0.04 1.64 1.60 1ozoA2 LEU 58 HB3 -0.02 0.08 0.16 -0.04 1.64 1.82 1ozoA2 LEU 58 HG -0.02 0.03 0.10 -0.04 1.64 1.71 1ozoA2 LEU 58 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 1ozoA2 LEU 58 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.84 1ozoA2 LYS 59 H -0.05 0.79 0.24 -0.55 8.42 8.84 1ozoA2 LYS 59 HA -0.07 -0.00 0.23 -0.75 4.32 3.72 1ozoA2 LYS 59 HB2 -0.04 0.03 0.17 -0.04 1.87 1.99 1ozoA2 LYS 59 HB3 -0.05 0.03 -0.01 -0.04 1.79 1.72 1ozoA2 LYS 59 HG2 -0.03 -0.07 0.09 -0.04 1.46 1.41 1ozoA2 LYS 59 HG3 -0.02 0.02 0.02 -0.04 1.46 1.43 1ozoA2 LYS 59 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1ozoA2 LYS 59 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 1ozoA2 LYS 59 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 1ozoA2 LYS 59 HE3 -0.05 -0.02 0.08 -0.04 2.99 2.96 1ozoA2 ASP 60 H -0.14 0.28 -0.30 -0.55 8.40 7.68 1ozoA2 ASP 60 HA -0.21 0.11 0.53 -0.75 4.63 4.31 1ozoA2 ASP 60 HB2 -0.21 0.06 0.04 -0.04 2.71 2.56 1ozoA2 ASP 60 HB3 -0.21 -0.00 0.01 -0.04 2.70 2.46 1ozoA2 LEU 61 H -0.40 0.38 -0.17 -0.55 8.37 7.63 1ozoA2 LEU 61 HA -1.11 0.16 0.60 -0.75 4.35 3.25 1ozoA2 LEU 61 HB2 -0.10 -0.16 -0.18 -0.04 1.64 1.16 1ozoA2 LEU 61 HB3 -0.21 0.13 0.00 -0.04 1.64 1.52 1ozoA2 LEU 61 HG -0.09 0.07 0.01 -0.04 1.64 1.59 1ozoA2 LEU 61 HD13 0.15 0.00 -0.10 -0.04 0.93 0.94 1ozoA2 LEU 61 HD23 -0.21 -0.01 -0.18 -0.04 0.89 0.45 1ozoA2 ASP 62 H -0.18 0.67 0.02 -0.55 8.40 8.36 1ozoA2 ASP 62 HA -0.05 -0.20 0.15 -0.75 4.63 3.78 1ozoA2 ASP 62 HB2 -0.07 -0.03 -0.21 -0.04 2.71 2.37 1ozoA2 ASP 62 HB3 -0.11 0.12 -0.14 -0.04 2.70 2.53 1ozoA2 ALA 63 H -0.14 0.22 -0.72 -0.55 8.40 7.22 1ozoA2 ALA 63 HA -0.04 0.06 0.27 -0.75 4.34 3.89 1ozoA2 ALA 63 HB3 -0.04 0.04 -0.02 -0.04 1.41 1.34 1ozoA2 ASN 64 H -0.05 0.56 -0.24 -0.55 8.53 8.26 1ozoA2 ASN 64 HA -0.01 0.13 0.58 -0.75 4.76 4.71 1ozoA2 ASN 64 HB2 0.03 0.06 0.04 -0.04 2.88 2.97 1ozoA2 ASN 64 HB3 -0.02 0.01 0.07 -0.04 2.79 2.80 1ozoA2 ASN 64 HD21 -0.05 0.09 0.08 -0.04 7.03 7.10 1ozoA2 ASN 64 HD22 -0.11 -0.14 -0.05 -0.04 7.74 7.40 1ozoA2 GLY 65 H -0.03 0.39 -0.27 -0.55 8.43 7.98 1ozoA2 GLY 65 HA2 -0.01 0.16 0.69 -0.51 4.01 4.34 1ozoA2 GLY 65 HA3 -0.01 -0.15 0.25 -0.51 4.01 3.59 1ozoA2 ASP 66 H -0.01 -0.06 0.07 -0.55 8.40 7.85 1ozoA2 ASP 66 HA -0.01 0.24 0.80 -0.75 4.63 4.90 1ozoA2 ASP 66 HB2 0.00 0.13 -0.17 -0.04 2.71 2.64 1ozoA2 ASP 66 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 1ozoA2 ALA 67 H -0.00 0.09 -0.13 -0.55 8.40 7.81 1ozoA2 ALA 67 HA -0.02 0.01 0.36 -0.75 4.34 3.94 1ozoA2 ALA 67 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.40 1ozoA2 GLN 68 H 0.01 0.19 -0.03 -0.55 8.47 8.09 1ozoA2 GLN 68 HA 0.02 0.19 0.58 -0.75 4.36 4.39 1ozoA2 GLN 68 HB2 0.02 -0.00 0.10 -0.04 2.15 2.22 1ozoA2 GLN 68 HB3 0.03 0.03 -0.16 -0.04 2.02 1.88 1ozoA2 GLN 68 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 1ozoA2 GLN 68 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 1ozoA2 GLN 68 HE21 0.02 -0.13 -0.12 -0.04 6.97 6.70 1ozoA2 GLN 68 HE22 0.01 0.54 0.16 -0.04 7.69 8.35 1ozoA2 VAL 69 H 0.04 0.76 0.09 -0.55 8.24 8.58 1ozoA2 VAL 69 HA 0.05 -0.09 0.22 -0.75 4.13 3.55 1ozoA2 VAL 69 HB 0.07 0.21 0.23 -0.04 2.12 2.59 1ozoA2 VAL 69 HG13 0.24 -0.00 -0.04 -0.04 0.97 1.13 1ozoA2 VAL 69 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 1ozoA2 ASP 70 H 0.06 0.14 0.20 -0.55 8.40 8.24 1ozoA2 ASP 70 HA 0.22 0.38 0.65 -0.75 4.63 5.12 1ozoA2 ASP 70 HB2 0.06 0.10 0.09 -0.04 2.71 2.92 1ozoA2 ASP 70 HB3 -0.02 -0.02 0.11 -0.04 2.70 2.72 1ozoA2 PHE 71 H -0.08 0.35 0.24 -0.55 8.34 8.30 1ozoA2 PHE 71 HA -1.54 0.08 0.40 -0.75 4.62 2.80 1ozoA2 PHE 71 HB2 -0.80 0.03 0.13 -0.04 3.15 2.47 1ozoA2 PHE 71 HB3 -0.76 0.13 0.19 -0.04 3.06 2.57 1ozoA2 PHE 71 HD2 -0.13 -0.01 0.00 -0.04 7.28 7.11 1ozoA2 PHE 71 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.30 1ozoA2 PHE 71 HZ -0.03 0.03 -0.02 -0.04 7.32 7.26 1ozoA2 SER 72 H -0.84 0.07 -0.24 -0.55 8.46 6.90 1ozoA2 SER 72 HA -0.67 0.11 0.47 -0.75 4.49 3.65 1ozoA2 SER 72 HB2 -0.32 0.09 0.02 -0.04 3.95 3.69 1ozoA2 SER 72 HB3 -0.77 0.04 0.08 -0.04 3.93 3.24 1ozoA2 GLU 73 H -0.17 0.03 -0.21 -0.55 8.60 7.70 1ozoA2 GLU 73 HA 0.02 0.10 0.30 -0.75 4.29 3.96 1ozoA2 GLU 73 HB2 0.04 0.05 -0.09 -0.04 2.09 2.05 1ozoA2 GLU 73 HB3 -0.02 0.09 -0.20 -0.04 1.99 1.82 1ozoA2 GLU 73 HG2 -0.05 0.11 -0.17 -0.04 2.34 2.19 1ozoA2 GLU 73 HG3 -0.05 -0.09 -0.01 -0.04 2.34 2.15 1ozoA2 PHE 74 H 0.09 0.59 -0.26 -0.55 8.34 8.20 1ozoA2 PHE 74 HA 0.06 0.03 0.39 -0.75 4.62 4.35 1ozoA2 PHE 74 HB2 0.20 0.05 -0.01 -0.04 3.15 3.34 1ozoA2 PHE 74 HB3 -0.10 0.03 0.11 -0.04 3.06 3.05 1ozoA2 PHE 74 HD2 0.16 0.01 -0.04 -0.04 7.28 7.38 1ozoA2 PHE 74 HE2 0.09 0.04 -0.05 -0.04 7.38 7.42 1ozoA2 PHE 74 HZ 0.04 0.03 -0.08 -0.04 7.32 7.27 1ozoA2 ILE 75 H 0.00 0.75 0.02 -0.55 8.25 8.47 1ozoA2 ILE 75 HA -0.13 -0.02 0.23 -0.75 4.18 3.50 1ozoA2 ILE 75 HB 0.09 0.06 0.14 -0.04 1.89 2.14 1ozoA2 ILE 75 HG12 0.08 -0.01 0.00 -0.04 1.49 1.53 1ozoA2 ILE 75 HG13 -0.01 -0.01 0.01 -0.04 1.21 1.16 1ozoA2 ILE 75 HG23 -0.07 0.01 0.04 -0.04 0.93 0.87 1ozoA2 ILE 75 HD13 0.06 -0.00 -0.07 -0.04 0.88 0.83 1ozoA2 VAL 76 H -0.08 0.60 -0.22 -0.55 8.24 7.99 1ozoA2 VAL 76 HA -0.11 0.01 0.50 -0.75 4.13 3.77 1ozoA2 VAL 76 HB 0.04 0.11 0.11 -0.04 2.12 2.34 1ozoA2 VAL 76 HG13 -0.12 -0.01 -0.10 -0.04 0.97 0.70 1ozoA2 VAL 76 HG23 -0.08 -0.01 0.01 -0.04 0.95 0.83 1ozoA2 PHE 77 H 0.13 0.59 -0.00 -0.55 8.34 8.51 1ozoA2 PHE 77 HA -0.11 0.04 0.55 -0.75 4.62 4.35 1ozoA2 PHE 77 HB2 -0.10 0.21 0.17 -0.04 3.15 3.39 1ozoA2 PHE 77 HB3 -0.12 -0.05 0.04 -0.04 3.06 2.89 1ozoA2 PHE 77 HD2 -0.06 0.00 -0.01 -0.04 7.28 7.17 1ozoA2 PHE 77 HE2 -0.04 -0.02 -0.02 -0.04 7.38 7.25 1ozoA2 PHE 77 HZ -0.03 -0.01 0.00 -0.04 7.32 7.24 1ozoA2 VAL 78 H -0.25 0.75 -0.10 -0.55 8.24 8.10 1ozoA2 VAL 78 HA -0.29 0.01 0.61 -0.75 4.13 3.70 1ozoA2 VAL 78 HB -0.30 0.13 0.14 -0.04 2.12 2.05 1ozoA2 VAL 78 HG13 -0.14 -0.01 -0.03 -0.04 0.97 0.75 1ozoA2 VAL 78 HG23 -1.09 0.01 -0.05 -0.04 0.95 -0.22 1ozoA2 ALA 79 H -0.16 0.50 -0.13 -0.55 8.40 8.06 1ozoA2 ALA 79 HA -0.10 -0.01 0.39 -0.75 4.34 3.87 1ozoA2 ALA 79 HB3 -0.11 0.04 0.15 -0.04 1.41 1.45 1ozoA2 ALA 80 H -0.22 0.13 -0.69 -0.55 8.40 7.08 1ozoA2 ALA 80 HA -0.19 0.08 0.79 -0.75 4.34 4.27 1ozoA2 ALA 80 HB3 -0.39 0.03 0.11 -0.04 1.41 1.12 1ozoA2 ILE 81 H -0.10 0.70 0.14 -0.55 8.25 8.44 1ozoA2 ILE 81 HA 0.05 -0.04 0.46 -0.75 4.18 3.89 1ozoA2 ILE 81 HB -0.13 0.16 0.30 -0.04 1.89 2.18 1ozoA2 ILE 81 HG12 -0.19 0.12 0.03 -0.04 1.49 1.42 1ozoA2 ILE 81 HG13 -0.37 -0.04 0.04 -0.04 1.21 0.81 1ozoA2 ILE 81 HG23 -0.14 -0.01 -0.04 -0.04 0.93 0.71 1ozoA2 ILE 81 HD13 -0.20 -0.04 0.00 -0.04 0.88 0.60 1ozoA2 THR 82 H -0.05 0.50 -0.10 -0.55 8.28 8.08 1ozoA2 THR 82 HA 0.01 0.06 0.39 -0.75 4.39 4.09 1ozoA2 THR 82 HB -0.02 -0.00 0.05 -0.04 4.32 4.31 1ozoA2 THR 82 HG23 -0.05 0.00 -0.07 -0.04 1.22 1.06 1ozoA2 SER 83 H -0.06 0.25 -0.62 -0.55 8.46 7.49 1ozoA2 SER 83 HA -0.10 0.06 0.73 -0.75 4.49 4.43 1ozoA2 SER 83 HB2 -0.12 0.12 0.22 -0.04 3.95 4.12 1ozoA2 SER 83 HB3 -0.20 -0.08 0.07 -0.04 3.93 3.69 1ozoA2 ALA 84 H -0.00 0.72 0.14 -0.55 8.40 8.70 1ozoA2 ALA 84 HA 0.02 -0.02 0.38 -0.75 4.34 3.96 1ozoA2 ALA 84 HB3 0.18 0.01 0.11 -0.04 1.41 1.67 1ozoA2 SER 85 H 0.09 0.61 -0.14 -0.55 8.46 8.48 1ozoA2 SER 85 HA -0.10 0.01 0.39 -0.75 4.49 4.03 1ozoA2 SER 85 HB2 -0.04 -0.04 0.08 -0.04 3.95 3.91 1ozoA2 SER 85 HB3 0.12 -0.02 0.06 -0.04 3.93 4.05 1ozoA2 HIS 86 H 0.11 0.46 -0.64 -0.55 8.41 7.80 1ozoA2 HIS 86 HA -0.21 0.10 0.34 -0.75 4.63 4.11 1ozoA2 HIS 86 HB2 -0.20 -0.18 0.10 -0.04 3.26 2.93 1ozoA2 HIS 86 HB3 -0.17 0.21 0.21 -0.04 3.20 3.40 1ozoA2 HIS 86 HD2 -0.22 0.28 0.10 -0.04 6.97 7.09 1ozoA2 HIS 86 HE1 -1.22 0.02 0.00 -0.04 7.75 6.51 1ozoA2 LYS 87 H -1.12 0.22 -0.00 -0.55 8.42 6.96 1ozoA2 LYS 87 HA -0.62 0.03 0.31 -0.75 4.32 3.28 1ozoA2 LYS 87 HB2 -0.86 0.12 0.25 -0.04 1.87 1.34 1ozoA2 LYS 87 HB3 -0.14 -0.04 0.20 -0.04 1.79 1.77 1ozoA2 LYS 87 HG2 -0.21 -0.04 0.00 -0.04 1.46 1.18 1ozoA2 LYS 87 HG3 -0.36 0.03 -0.28 -0.04 1.46 0.81 1ozoA2 LYS 87 HD2 -0.17 -0.06 -0.01 -0.04 1.69 1.41 1ozoA2 LYS 87 HD3 -0.16 -0.05 -0.04 -0.04 1.68 1.39 1ozoA2 LYS 87 HE2 -0.28 -0.11 -0.04 -0.04 2.99 2.52 1ozoA2 LYS 87 HE3 -0.35 0.13 -0.09 -0.04 2.99 2.64 1ozoA2 TYR 88 H -1.07 0.03 -0.36 -0.55 8.29 6.35 1ozoA2 TYR 88 HA 0.06 -0.02 0.17 -0.75 4.56 4.01 1ozoA2 TYR 88 HB2 0.00 0.15 -0.01 -0.04 3.06 3.16 1ozoA2 TYR 88 HB3 0.06 -0.06 0.20 -0.04 2.98 3.14 1ozoA2 TYR 88 HD2 0.08 0.00 -0.06 -0.04 7.15 7.14 1ozoA2 TYR 88 HE2 0.10 0.02 -0.01 -0.04 6.85 6.91 1ozoA2 PHE 89 H -0.22 0.77 -0.25 -0.55 8.34 8.10 1ozoA2 PHE 89 HA 0.05 -0.13 0.58 -0.75 4.62 4.36 1ozoA2 PHE 89 HB2 0.01 -0.07 0.09 -0.04 3.15 3.14 1ozoA2 PHE 89 HB3 0.02 0.08 -0.02 -0.04 3.06 3.10 1ozoA2 PHE 89 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.17 1ozoA2 PHE 89 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.28 1ozoA2 PHE 89 HZ -0.03 -0.03 -0.01 -0.04 7.32 7.20 1ozoA2 GLU 90 H 0.27 0.16 -0.03 -0.55 8.60 8.45 1ozoA2 GLU 90 HA 0.11 0.07 0.26 -0.75 4.29 3.99 1ozoA2 GLU 90 HB2 0.14 -0.02 -0.03 -0.04 2.09 2.14 1ozoA2 GLU 90 HB3 -0.01 0.25 0.17 -0.04 1.99 2.36 1ozoA2 GLU 90 HG2 0.04 0.01 -0.10 -0.04 2.34 2.25 1ozoA2 GLU 90 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 1ozoA2 LYS 91 H 0.04 0.70 -0.81 -0.55 8.42 7.80 1ozoA2 LYS 91 HA 0.04 0.17 0.51 -0.75 4.32 4.29 1ozoA2 LYS 91 HB2 0.06 -0.04 0.03 -0.04 1.87 1.88 1ozoA2 LYS 91 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 1ozoA2 LYS 91 HG2 0.01 0.14 0.08 -0.04 1.46 1.66 1ozoA2 LYS 91 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.35 1ozoA2 LYS 91 HD2 0.01 -0.08 -0.32 -0.04 1.69 1.26 1ozoA2 LYS 91 HD3 -0.04 0.22 0.06 -0.04 1.68 1.88 1ozoA2 LYS 91 HE2 -0.05 0.03 -0.14 -0.04 2.99 2.79 1ozoA2 LYS 91 HE3 -0.02 0.14 -0.15 -0.04 2.99 2.93 1ozoA2 THR 92 H 0.13 -0.06 -0.41 -0.55 8.28 7.39 1ozoA2 THR 92 HA 0.08 0.15 0.42 -0.75 4.39 4.28 1ozoA2 THR 92 HB 0.22 0.02 -0.20 -0.04 4.32 4.32 1ozoA2 THR 92 HG23 0.14 0.03 -0.00 -0.04 1.22 1.34 1ozoA2 GLY 93 H 0.17 0.64 0.11 -0.55 8.43 8.81 1ozoA2 GLY 93 HA2 0.07 0.07 0.25 -0.51 4.01 3.89 1ozoA2 GLY 93 HA3 0.12 0.17 0.47 -0.51 4.01 4.27 1ozoA2 LEU 94 H 0.09 -0.03 -0.76 -0.55 8.37 7.13 1ozoA2 LEU 94 HA 0.04 0.13 0.19 -0.75 4.35 3.96 1ozoA2 LEU 94 HB2 0.04 0.04 0.20 -0.04 1.64 1.87 1ozoA2 LEU 94 HB3 0.04 0.13 0.16 -0.04 1.64 1.93 1ozoA2 LEU 94 HG 0.10 -0.11 -0.12 -0.04 1.64 1.48 1ozoA2 LEU 94 HD13 0.06 0.03 0.03 -0.04 0.93 1.01 1ozoA2 LEU 94 HD23 0.11 0.02 -0.06 -0.04 0.89 0.93 1ozoA2 LYS 95 H 0.06 0.53 -0.18 -0.55 8.42 8.28 1ozoA2 LYS 95 HA 0.04 0.17 0.29 -0.75 4.32 4.06 1ozoA2 LYS 95 HB2 0.06 -0.13 -0.46 -0.04 1.87 1.30 1ozoA2 LYS 95 HB3 0.05 0.11 0.04 -0.04 1.79 1.95 1ozoA2 LYS 95 HG2 0.03 0.01 -0.04 -0.04 1.46 1.43 1ozoA2 LYS 95 HG3 0.04 0.13 -0.02 -0.04 1.46 1.57 1ozoA2 LYS 95 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1ozoA2 LYS 95 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1ozoA2 LYS 95 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1ozoA2 LYS 95 HE3 0.03 0.03 0.03 -0.04 2.99 3.03