============================================================================= 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 37.671 48.590 38.117 -99.200 -91.000 TYR 18 0.840 36.407 41.837 31.079 -99.200 -91.000 PHE 44 1.000 48.400 35.921 37.240 -99.200 -91.000 PHE 71 1.000 39.685 54.318 40.317 -99.200 -91.000 PHE 74 1.000 42.204 45.246 37.394 -99.200 -91.000 PHE 77 1.000 48.304 44.173 45.469 -99.200 -91.000 HIS 86 0.900 59.436 38.806 34.738 -99.200 -91.000 TYR 88 0.840 53.428 29.418 37.527 -99.200 -91.000 PHE 89 1.000 60.706 31.130 32.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozoA4 MET 1 HA 0.00 -0.20 0.04 -0.75 4.52 3.61 1ozoA4 MET 1 HB2 -0.00 0.02 -0.00 -0.04 2.15 2.13 1ozoA4 MET 1 HB3 -0.00 0.02 0.01 -0.04 2.03 2.02 1ozoA4 MET 1 HG2 0.00 0.02 -0.17 -0.04 2.63 2.44 1ozoA4 MET 1 HG3 0.00 -0.07 -0.24 -0.04 2.56 2.21 1ozoA4 MET 1 HE3 -0.00 0.02 0.04 -0.04 2.10 2.11 1ozoA4 THR 2 H 0.00 -0.06 0.08 -0.55 8.28 7.76 1ozoA4 THR 2 HA 0.00 0.24 0.61 -0.75 4.39 4.49 1ozoA4 THR 2 HB -0.00 -0.03 0.17 -0.04 4.32 4.41 1ozoA4 THR 2 HG23 0.00 0.08 -0.23 -0.04 1.22 1.03 1ozoA4 GLU 3 H -0.00 0.21 0.15 -0.55 8.60 8.41 1ozoA4 GLU 3 HA 0.00 0.15 0.65 -0.75 4.29 4.34 1ozoA4 GLU 3 HB2 -0.00 0.06 0.17 -0.04 2.09 2.28 1ozoA4 GLU 3 HB3 -0.00 -0.03 0.16 -0.04 1.99 2.07 1ozoA4 GLU 3 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1ozoA4 GLU 3 HG3 0.00 0.04 0.07 -0.04 2.34 2.41 1ozoA4 LEU 4 H -0.00 0.10 -0.02 -0.55 8.37 7.91 1ozoA4 LEU 4 HA -0.00 0.14 0.34 -0.75 4.35 4.08 1ozoA4 LEU 4 HB2 -0.00 0.05 0.12 -0.04 1.64 1.77 1ozoA4 LEU 4 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.63 1ozoA4 LEU 4 HG -0.01 0.04 0.01 -0.04 1.64 1.64 1ozoA4 LEU 4 HD13 -0.01 0.02 0.00 -0.04 0.93 0.91 1ozoA4 LEU 4 HD23 -0.00 0.01 -0.21 -0.04 0.89 0.65 1ozoA4 GLU 5 H 0.00 0.05 -0.17 -0.55 8.60 7.94 1ozoA4 GLU 5 HA 0.01 0.11 0.33 -0.75 4.29 3.99 1ozoA4 GLU 5 HB2 0.00 -0.12 0.08 -0.04 2.09 2.01 1ozoA4 GLU 5 HB3 0.01 0.13 0.07 -0.04 1.99 2.16 1ozoA4 GLU 5 HG2 0.00 0.04 -0.03 -0.04 2.34 2.31 1ozoA4 GLU 5 HG3 0.00 -0.13 -0.02 -0.04 2.34 2.15 1ozoA4 ALA 6 H 0.00 0.47 -0.19 -0.55 8.40 8.14 1ozoA4 ALA 6 HA 0.01 0.09 0.71 -0.75 4.34 4.39 1ozoA4 ALA 6 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1ozoA4 ALA 7 H 0.01 0.54 -0.03 -0.55 8.40 8.37 1ozoA4 ALA 7 HA 0.01 0.05 0.43 -0.75 4.34 4.07 1ozoA4 ALA 7 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1ozoA4 MET 8 H 0.01 0.59 -0.03 -0.55 8.47 8.49 1ozoA4 MET 8 HA 0.02 0.08 0.75 -0.75 4.52 4.62 1ozoA4 MET 8 HB2 0.01 0.12 0.12 -0.04 2.15 2.37 1ozoA4 MET 8 HB3 0.02 -0.02 0.03 -0.04 2.03 2.03 1ozoA4 MET 8 HG2 0.01 -0.06 0.10 -0.04 2.63 2.63 1ozoA4 MET 8 HG3 0.00 0.03 -0.00 -0.04 2.56 2.54 1ozoA4 MET 8 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 1ozoA4 GLY 9 H 0.02 0.38 -0.35 -0.55 8.43 7.93 1ozoA4 GLY 9 HA2 0.02 -0.05 0.57 -0.51 4.01 4.04 1ozoA4 GLY 9 HA3 0.01 0.15 0.39 -0.51 4.01 4.06 1ozoA4 MET 10 H 0.03 0.44 -0.44 -0.55 8.47 7.96 1ozoA4 MET 10 HA 0.04 0.04 0.45 -0.75 4.52 4.31 1ozoA4 MET 10 HB2 0.03 0.21 0.14 -0.04 2.15 2.49 1ozoA4 MET 10 HB3 0.04 -0.05 0.11 -0.04 2.03 2.10 1ozoA4 MET 10 HG2 0.02 -0.04 -0.01 -0.04 2.63 2.56 1ozoA4 MET 10 HG3 0.02 0.18 0.06 -0.04 2.56 2.78 1ozoA4 MET 10 HE3 0.01 -0.02 -0.09 -0.04 2.10 1.96 1ozoA4 ILE 11 H 0.06 0.40 -0.22 -0.55 8.25 7.94 1ozoA4 ILE 11 HA 0.16 0.07 0.92 -0.75 4.18 4.58 1ozoA4 ILE 11 HB 0.08 -0.04 0.06 -0.04 1.89 1.96 1ozoA4 ILE 11 HG12 0.04 0.13 0.22 -0.04 1.49 1.84 1ozoA4 ILE 11 HG13 0.00 -0.01 0.04 -0.04 1.21 1.20 1ozoA4 ILE 11 HG23 0.08 0.01 0.03 -0.04 0.93 1.02 1ozoA4 ILE 11 HD13 0.03 0.01 -0.00 -0.04 0.88 0.87 1ozoA4 ILE 12 H 0.10 0.57 0.12 -0.55 8.25 8.49 1ozoA4 ILE 12 HA 0.23 0.02 0.78 -0.75 4.18 4.45 1ozoA4 ILE 12 HB 0.03 0.11 0.17 -0.04 1.89 2.17 1ozoA4 ILE 12 HG12 0.19 -0.05 0.06 -0.04 1.49 1.66 1ozoA4 ILE 12 HG13 0.10 0.07 0.06 -0.04 1.21 1.40 1ozoA4 ILE 12 HG23 -0.12 -0.01 0.01 -0.04 0.93 0.77 1ozoA4 ILE 12 HD13 0.07 -0.00 -0.02 -0.04 0.88 0.89 1ozoA4 ASP 13 H 0.08 0.62 -0.18 -0.55 8.40 8.38 1ozoA4 ASP 13 HA 0.07 0.04 0.54 -0.75 4.63 4.52 1ozoA4 ASP 13 HB2 0.04 0.12 0.11 -0.04 2.71 2.93 1ozoA4 ASP 13 HB3 0.06 0.14 0.08 -0.04 2.70 2.94 1ozoA4 VAL 14 H 0.16 0.17 -0.37 -0.55 8.24 7.66 1ozoA4 VAL 14 HA 0.16 0.06 0.47 -0.75 4.13 4.06 1ozoA4 VAL 14 HB 0.33 0.07 0.25 -0.04 2.12 2.73 1ozoA4 VAL 14 HG13 0.31 -0.01 -0.08 -0.04 0.97 1.14 1ozoA4 VAL 14 HG23 0.15 0.07 0.12 -0.04 0.95 1.25 1ozoA4 PHE 15 H 0.43 0.57 -0.11 -0.55 8.34 8.68 1ozoA4 PHE 15 HA -0.19 -0.02 0.43 -0.75 4.62 4.09 1ozoA4 PHE 15 HB2 0.27 0.05 0.18 -0.04 3.15 3.61 1ozoA4 PHE 15 HB3 0.11 0.23 0.12 -0.04 3.06 3.48 1ozoA4 PHE 15 HD2 -0.29 0.06 -0.12 -0.04 7.28 6.89 1ozoA4 PHE 15 HE2 0.00 0.15 -0.14 -0.04 7.38 7.36 1ozoA4 PHE 15 HZ 0.05 0.10 0.06 -0.04 7.32 7.48 1ozoA4 SER 16 H 0.22 0.49 -0.42 -0.55 8.46 8.20 1ozoA4 SER 16 HA 0.07 -0.18 0.23 -0.75 4.49 3.85 1ozoA4 SER 16 HB2 0.05 0.09 0.10 -0.04 3.95 4.15 1ozoA4 SER 16 HB3 0.03 -0.02 -0.01 -0.04 3.93 3.89 1ozoA4 ARG 17 H 0.02 0.50 -0.25 -0.55 8.46 8.18 1ozoA4 ARG 17 HA -0.15 0.07 0.68 -0.75 4.34 4.19 1ozoA4 ARG 17 HB2 -0.26 -0.00 0.02 -0.04 1.90 1.62 1ozoA4 ARG 17 HB3 -0.32 -0.05 0.06 -0.04 1.80 1.45 1ozoA4 ARG 17 HG2 0.05 0.20 0.18 -0.04 1.67 2.05 1ozoA4 ARG 17 HG3 0.08 -0.06 0.08 -0.04 1.67 1.72 1ozoA4 ARG 17 HD2 -0.05 -0.03 0.00 -0.04 3.22 3.10 1ozoA4 ARG 17 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 1ozoA4 TYR 18 H -0.05 0.42 -0.12 -0.55 8.29 7.99 1ozoA4 TYR 18 HA -0.14 0.16 0.28 -0.75 4.56 4.11 1ozoA4 TYR 18 HB2 -0.22 0.13 0.07 -0.04 3.06 3.00 1ozoA4 TYR 18 HB3 -0.25 -0.05 -0.02 -0.04 2.98 2.63 1ozoA4 TYR 18 HD2 -0.07 0.05 -0.01 -0.04 7.15 7.08 1ozoA4 TYR 18 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.66 1ozoA4 SER 19 H -0.37 0.79 0.15 -0.55 8.46 8.49 1ozoA4 SER 19 HA -0.18 0.17 0.32 -0.75 4.49 4.04 1ozoA4 SER 19 HB2 -0.99 -0.03 -0.17 -0.04 3.95 2.72 1ozoA4 SER 19 HB3 -0.26 0.08 -0.24 -0.04 3.93 3.46 1ozoA4 GLY 20 H -0.14 0.14 -0.65 -0.55 8.43 7.24 1ozoA4 GLY 20 HA2 -0.08 0.27 0.20 -0.51 4.01 3.89 1ozoA4 GLY 20 HA3 -0.06 0.05 0.15 -0.51 4.01 3.65 1ozoA4 SER 21 H -0.01 0.00 -0.81 -0.55 8.46 7.10 1ozoA4 SER 21 HA 0.10 -0.07 0.27 -0.75 4.49 4.04 1ozoA4 SER 21 HB2 0.01 0.03 0.22 -0.04 3.95 4.16 1ozoA4 SER 21 HB3 0.01 0.09 0.36 -0.04 3.93 4.35 1ozoA4 GLU 22 H 0.02 0.36 -0.14 -0.55 8.60 8.29 1ozoA4 GLU 22 HA 0.07 0.02 0.74 -0.75 4.29 4.37 1ozoA4 GLU 22 HB2 0.03 0.03 -0.04 -0.04 2.09 2.07 1ozoA4 GLU 22 HB3 0.05 -0.09 -0.04 -0.04 1.99 1.87 1ozoA4 GLU 22 HG2 0.05 -0.04 -0.09 -0.04 2.34 2.22 1ozoA4 GLU 22 HG3 0.08 0.10 -0.26 -0.04 2.34 2.22 1ozoA4 GLY 23 H 0.02 0.36 0.42 -0.55 8.43 8.68 1ozoA4 GLY 23 HA2 -0.01 0.09 0.66 -0.51 4.01 4.24 1ozoA4 GLY 23 HA3 -0.03 0.13 0.06 -0.51 4.01 3.66 1ozoA4 SER 24 H 0.01 0.52 0.43 -0.55 8.46 8.88 1ozoA4 SER 24 HA -0.00 0.17 0.71 -0.75 4.49 4.61 1ozoA4 SER 24 HB2 -0.02 0.02 -0.17 -0.04 3.95 3.74 1ozoA4 SER 24 HB3 0.01 -0.16 -0.08 -0.04 3.93 3.66 1ozoA4 THR 25 H 0.02 0.17 0.21 -0.55 8.28 8.13 1ozoA4 THR 25 HA 0.03 0.12 0.27 -0.75 4.39 4.07 1ozoA4 THR 25 HB 0.03 0.10 0.23 -0.04 4.32 4.63 1ozoA4 THR 25 HG23 0.04 0.04 -0.13 -0.04 1.22 1.12 1ozoA4 GLN 26 H 0.09 0.22 -0.04 -0.55 8.47 8.19 1ozoA4 GLN 26 HA 0.15 0.20 0.98 -0.75 4.36 4.94 1ozoA4 GLN 26 HB2 0.25 0.13 0.24 -0.04 2.15 2.72 1ozoA4 GLN 26 HB3 0.12 0.02 0.05 -0.04 2.02 2.17 1ozoA4 GLN 26 HG2 0.10 -0.02 0.07 -0.04 2.40 2.52 1ozoA4 GLN 26 HG3 0.15 -0.08 0.14 -0.04 2.39 2.57 1ozoA4 GLN 26 HE21 0.28 -0.17 0.12 -0.04 6.97 7.15 1ozoA4 GLN 26 HE22 0.33 0.06 0.05 -0.04 7.69 8.09 1ozoA4 THR 27 H 0.09 0.19 -0.36 -0.55 8.28 7.65 1ozoA4 THR 27 HA 0.38 0.28 0.56 -0.75 4.39 4.86 1ozoA4 THR 27 HB 0.08 -0.09 -0.99 -0.04 4.32 3.28 1ozoA4 THR 27 HG23 0.09 -0.03 -0.49 -0.04 1.22 0.75 1ozoA4 LEU 28 H 0.12 0.72 0.15 -0.55 8.37 8.82 1ozoA4 LEU 28 HA -0.16 0.08 0.52 -0.75 4.35 4.03 1ozoA4 LEU 28 HB2 -0.03 0.08 0.22 -0.04 1.64 1.88 1ozoA4 LEU 28 HB3 -0.11 -0.01 0.07 -0.04 1.64 1.55 1ozoA4 LEU 28 HG -0.32 0.02 -0.15 -0.04 1.64 1.15 1ozoA4 LEU 28 HD13 -0.80 0.02 -0.25 -0.04 0.93 -0.14 1ozoA4 LEU 28 HD23 -0.71 0.01 -0.03 -0.04 0.89 0.12 1ozoA4 THR 29 H -0.05 0.31 0.27 -0.55 8.28 8.26 1ozoA4 THR 29 HA -0.01 0.17 0.81 -0.75 4.39 4.60 1ozoA4 THR 29 HB -0.01 0.14 0.14 -0.04 4.32 4.56 1ozoA4 THR 29 HG23 -0.02 -0.03 0.01 -0.04 1.22 1.14 1ozoA4 LYS 30 H -0.02 0.21 0.10 -0.55 8.42 8.16 1ozoA4 LYS 30 HA -0.03 0.13 0.18 -0.75 4.32 3.85 1ozoA4 LYS 30 HB2 -0.02 0.04 0.10 -0.04 1.87 1.96 1ozoA4 LYS 30 HB3 -0.02 0.03 0.04 -0.04 1.79 1.80 1ozoA4 LYS 30 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.30 1ozoA4 LYS 30 HG3 -0.02 0.05 -0.11 -0.04 1.46 1.33 1ozoA4 LYS 30 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.64 1ozoA4 LYS 30 HD3 -0.01 -0.07 -0.05 -0.04 1.68 1.50 1ozoA4 LYS 30 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 1ozoA4 LYS 30 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1ozoA4 GLY 31 H -0.02 0.05 -0.29 -0.55 8.43 7.63 1ozoA4 GLY 31 HA2 -0.02 0.13 0.59 -0.51 4.01 4.20 1ozoA4 GLY 31 HA3 -0.02 0.08 0.26 -0.51 4.01 3.82 1ozoA4 GLU 32 H -0.04 0.27 -0.23 -0.55 8.60 8.05 1ozoA4 GLU 32 HA -0.03 0.17 0.59 -0.75 4.29 4.27 1ozoA4 GLU 32 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.06 1ozoA4 GLU 32 HB3 -0.07 -0.07 0.25 -0.04 1.99 2.05 1ozoA4 GLU 32 HG2 -0.11 0.08 -0.03 -0.04 2.34 2.23 1ozoA4 GLU 32 HG3 -0.04 0.08 0.10 -0.04 2.34 2.44 1ozoA4 LEU 33 H -0.08 0.56 0.03 -0.55 8.37 8.33 1ozoA4 LEU 33 HA -0.18 0.05 0.29 -0.75 4.35 3.77 1ozoA4 LEU 33 HB2 -0.07 0.05 -0.11 -0.04 1.64 1.47 1ozoA4 LEU 33 HB3 -0.06 0.04 -0.06 -0.04 1.64 1.52 1ozoA4 LEU 33 HG -0.05 -0.00 -0.05 -0.04 1.64 1.50 1ozoA4 LEU 33 HD13 -0.02 0.01 -0.25 -0.04 0.93 0.62 1ozoA4 LEU 33 HD23 -0.05 0.00 -0.21 -0.04 0.89 0.58 1ozoA4 LYS 34 H -0.08 0.18 -0.50 -0.55 8.42 7.46 1ozoA4 LYS 34 HA -0.07 0.06 0.32 -0.75 4.32 3.87 1ozoA4 LYS 34 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 1ozoA4 LYS 34 HB3 -0.04 0.07 0.09 -0.04 1.79 1.87 1ozoA4 LYS 34 HG2 -0.04 0.05 -0.01 -0.04 1.46 1.41 1ozoA4 LYS 34 HG3 -0.03 0.01 -0.07 -0.04 1.46 1.33 1ozoA4 LYS 34 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.65 1ozoA4 LYS 34 HD3 -0.02 -0.02 0.12 -0.04 1.68 1.71 1ozoA4 LYS 34 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.95 1ozoA4 LYS 34 HE3 -0.01 -0.06 0.05 -0.04 2.99 2.94 1ozoA4 VAL 35 H -0.10 0.29 -0.11 -0.55 8.24 7.77 1ozoA4 VAL 35 HA -0.05 0.06 0.34 -0.75 4.13 3.73 1ozoA4 VAL 35 HB 0.10 0.11 0.03 -0.04 2.12 2.33 1ozoA4 VAL 35 HG13 0.12 0.01 0.05 -0.04 0.97 1.11 1ozoA4 VAL 35 HG23 0.01 0.02 0.07 -0.04 0.95 1.01 1ozoA4 LEU 36 H -0.47 0.17 -0.54 -0.55 8.37 6.98 1ozoA4 LEU 36 HA -1.27 0.09 0.55 -0.75 4.35 2.97 1ozoA4 LEU 36 HB2 -1.25 0.02 0.02 -0.04 1.64 0.40 1ozoA4 LEU 36 HB3 -0.49 0.18 0.00 -0.04 1.64 1.29 1ozoA4 LEU 36 HG -0.14 -0.03 -0.27 -0.04 1.64 1.16 1ozoA4 LEU 36 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.81 1ozoA4 LEU 36 HD23 -0.21 0.01 -0.03 -0.04 0.89 0.62 1ozoA4 MET 37 H -0.17 0.50 -0.24 -0.55 8.47 8.01 1ozoA4 MET 37 HA -0.03 0.01 0.44 -0.75 4.52 4.19 1ozoA4 MET 37 HB2 -0.04 0.12 0.12 -0.04 2.15 2.31 1ozoA4 MET 37 HB3 0.00 -0.04 0.02 -0.04 2.03 1.97 1ozoA4 MET 37 HG2 -0.09 -0.03 -0.12 -0.04 2.63 2.35 1ozoA4 MET 37 HG3 -0.07 0.05 -0.02 -0.04 2.56 2.47 1ozoA4 MET 37 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.01 1ozoA4 GLU 38 H -0.05 0.31 -0.08 -0.55 8.60 8.24 1ozoA4 GLU 38 HA 0.01 0.03 0.42 -0.75 4.29 3.99 1ozoA4 GLU 38 HB2 -0.00 0.10 -0.02 -0.04 2.09 2.12 1ozoA4 GLU 38 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 1ozoA4 GLU 38 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.32 1ozoA4 GLU 38 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 1ozoA4 LYS 39 H -0.01 -0.08 -1.03 -0.55 8.42 6.75 1ozoA4 LYS 39 HA 0.04 0.15 0.53 -0.75 4.32 4.29 1ozoA4 LYS 39 HB2 0.07 0.02 -0.22 -0.04 1.87 1.70 1ozoA4 LYS 39 HB3 -0.00 0.01 -0.10 -0.04 1.79 1.66 1ozoA4 LYS 39 HG2 0.30 0.03 -0.00 -0.04 1.46 1.75 1ozoA4 LYS 39 HG3 0.16 0.01 -0.09 -0.04 1.46 1.49 1ozoA4 LYS 39 HD2 0.08 0.01 -0.04 -0.04 1.69 1.69 1ozoA4 LYS 39 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.70 1ozoA4 LYS 39 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 1ozoA4 LYS 39 HE3 0.16 0.00 -0.03 -0.04 2.99 3.08 1ozoA4 GLU 40 H 0.00 0.63 0.22 -0.55 8.60 8.91 1ozoA4 GLU 40 HA 0.07 0.18 0.77 -0.75 4.29 4.56 1ozoA4 GLU 40 HB2 0.10 -0.02 0.04 -0.04 2.09 2.16 1ozoA4 GLU 40 HB3 0.10 -0.02 0.15 -0.04 1.99 2.18 1ozoA4 GLU 40 HG2 0.06 0.10 0.14 -0.04 2.34 2.60 1ozoA4 GLU 40 HG3 0.17 -0.06 0.04 -0.04 2.34 2.45 1ozoA4 LEU 41 H 0.04 0.03 -0.00 -0.55 8.37 7.89 1ozoA4 LEU 41 HA 0.15 0.21 0.73 -0.75 4.35 4.69 1ozoA4 LEU 41 HB2 0.03 -0.09 0.13 -0.04 1.64 1.66 1ozoA4 LEU 41 HB3 0.12 -0.07 0.16 -0.04 1.64 1.80 1ozoA4 LEU 41 HG 0.04 0.22 -0.25 -0.04 1.64 1.61 1ozoA4 LEU 41 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.73 1ozoA4 LEU 41 HD23 -0.23 -0.02 -0.02 -0.04 0.89 0.58 1ozoA4 PRO 42 HA 0.04 -0.02 0.45 -0.51 4.44 4.41 1ozoA4 PRO 42 HB2 0.01 0.03 -0.11 -0.04 2.28 2.17 1ozoA4 PRO 42 HB3 0.02 0.04 0.01 -0.04 2.02 2.05 1ozoA4 PRO 42 HG2 0.03 0.05 -0.07 -0.04 2.03 1.99 1ozoA4 PRO 42 HG3 0.03 0.14 -0.12 -0.04 2.03 2.04 1ozoA4 PRO 42 HD2 0.06 0.17 -0.43 -0.04 3.68 3.45 1ozoA4 PRO 42 HD3 0.04 0.02 -0.50 -0.04 3.65 3.17 1ozoA4 GLY 43 H -0.02 0.11 0.09 -0.55 8.43 8.06 1ozoA4 GLY 43 HA2 -0.16 0.04 0.31 -0.51 4.01 3.69 1ozoA4 GLY 43 HA3 -0.23 0.22 0.62 -0.51 4.01 4.11 1ozoA4 PHE 44 H 0.08 0.54 -0.27 -0.55 8.34 8.14 1ozoA4 PHE 44 HA -0.10 0.13 0.67 -0.75 4.62 4.57 1ozoA4 PHE 44 HB2 -0.03 0.19 0.10 -0.04 3.15 3.37 1ozoA4 PHE 44 HB3 -0.02 -0.10 0.07 -0.04 3.06 2.97 1ozoA4 PHE 44 HD2 -0.01 0.11 0.00 -0.04 7.28 7.34 1ozoA4 PHE 44 HE2 0.02 0.03 -0.04 -0.04 7.38 7.35 1ozoA4 PHE 44 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.26 1ozoA4 LEU 45 H 0.05 0.13 -0.22 -0.55 8.37 7.78 1ozoA4 LEU 45 HA 0.03 -0.05 0.36 -0.75 4.35 3.93 1ozoA4 LEU 45 HB2 0.01 -0.11 0.05 -0.04 1.64 1.54 1ozoA4 LEU 45 HB3 0.00 0.10 0.03 -0.04 1.64 1.73 1ozoA4 LEU 45 HG 0.02 0.13 -0.15 -0.04 1.64 1.60 1ozoA4 LEU 45 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1ozoA4 LEU 45 HD23 0.04 -0.03 -0.26 -0.04 0.89 0.60 1ozoA4 GLN 46 H -0.08 0.30 -0.76 -0.55 8.47 7.39 1ozoA4 GLN 46 HA -0.04 0.08 0.43 -0.75 4.36 4.08 1ozoA4 GLN 46 HB2 -0.05 0.00 0.05 -0.04 2.15 2.12 1ozoA4 GLN 46 HB3 -0.18 0.10 0.10 -0.04 2.02 2.00 1ozoA4 GLN 46 HG2 -0.09 -0.02 -0.03 -0.04 2.40 2.22 1ozoA4 GLN 46 HG3 -0.02 -0.04 -0.20 -0.04 2.39 2.09 1ozoA4 GLN 46 HE21 -0.54 0.52 0.18 -0.04 6.97 7.09 1ozoA4 GLN 46 HE22 -1.10 -0.04 0.01 -0.04 7.69 6.52 1ozoA4 SER 47 H 0.01 0.14 -0.39 -0.55 8.46 7.67 1ozoA4 SER 47 HA 0.01 0.22 0.68 -0.75 4.49 4.65 1ozoA4 SER 47 HB2 0.03 0.13 -0.02 -0.04 3.95 4.04 1ozoA4 SER 47 HB3 0.03 0.04 0.10 -0.04 3.93 4.06 1ozoA4 GLY 48 H 0.03 0.23 0.09 -0.55 8.43 8.23 1ozoA4 GLY 48 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1ozoA4 GLY 48 HA3 0.01 0.24 0.54 -0.51 4.01 4.29 1ozoA4 LYS 49 H 0.01 0.07 -0.47 -0.55 8.42 7.48 1ozoA4 LYS 49 HA 0.00 0.04 0.59 -0.75 4.32 4.20 1ozoA4 LYS 49 HB2 -0.00 -0.00 0.09 -0.04 1.87 1.91 1ozoA4 LYS 49 HB3 -0.00 0.29 -0.07 -0.04 1.79 1.97 1ozoA4 LYS 49 HG2 0.00 -0.09 0.07 -0.04 1.46 1.41 1ozoA4 LYS 49 HG3 0.00 0.13 -0.05 -0.04 1.46 1.51 1ozoA4 LYS 49 HD2 0.00 0.10 -0.19 -0.04 1.69 1.56 1ozoA4 LYS 49 HD3 0.01 -0.13 -0.15 -0.04 1.68 1.36 1ozoA4 LYS 49 HE2 0.00 -0.07 0.02 -0.04 2.99 2.90 1ozoA4 LYS 49 HE3 0.00 0.05 0.01 -0.04 2.99 3.00 1ozoA4 ASP 50 H 0.01 0.33 0.08 -0.55 8.40 8.26 1ozoA4 ASP 50 HA 0.01 0.17 0.30 -0.75 4.63 4.35 1ozoA4 ASP 50 HB2 0.02 -0.05 -0.09 -0.04 2.71 2.54 1ozoA4 ASP 50 HB3 0.01 0.13 0.16 -0.04 2.70 2.96 1ozoA4 LYS 51 H 0.00 0.05 -0.60 -0.55 8.42 7.32 1ozoA4 LYS 51 HA -0.00 -0.05 0.23 -0.75 4.32 3.74 1ozoA4 LYS 51 HB2 -0.00 0.03 0.18 -0.04 1.87 2.04 1ozoA4 LYS 51 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 1ozoA4 LYS 51 HG2 0.00 0.00 -0.05 -0.04 1.46 1.37 1ozoA4 LYS 51 HG3 0.00 0.02 -0.41 -0.04 1.46 1.03 1ozoA4 LYS 51 HD2 0.00 0.01 -0.08 -0.04 1.69 1.59 1ozoA4 LYS 51 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1ozoA4 LYS 51 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1ozoA4 LYS 51 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1ozoA4 ASP 52 H 0.01 0.03 -0.64 -0.55 8.40 7.25 1ozoA4 ASP 52 HA 0.01 0.16 0.58 -0.75 4.63 4.62 1ozoA4 ASP 52 HB2 0.02 0.04 -0.02 -0.04 2.71 2.71 1ozoA4 ASP 52 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 1ozoA4 ALA 53 H 0.01 0.22 0.12 -0.55 8.40 8.20 1ozoA4 ALA 53 HA 0.05 0.29 0.90 -0.75 4.34 4.82 1ozoA4 ALA 53 HB3 0.05 0.03 0.03 -0.04 1.41 1.47 1ozoA4 VAL 54 H 0.01 0.27 0.14 -0.55 8.24 8.11 1ozoA4 VAL 54 HA -0.02 0.14 0.42 -0.75 4.13 3.92 1ozoA4 VAL 54 HB -0.01 -0.08 0.14 -0.04 2.12 2.13 1ozoA4 VAL 54 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 1ozoA4 VAL 54 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.83 1ozoA4 ASP 55 H -0.01 0.01 -0.36 -0.55 8.40 7.50 1ozoA4 ASP 55 HA -0.02 0.09 0.33 -0.75 4.63 4.28 1ozoA4 ASP 55 HB2 -0.01 -0.08 -0.13 -0.04 2.71 2.45 1ozoA4 ASP 55 HB3 -0.00 -0.04 -0.57 -0.04 2.70 2.04 1ozoA4 LYS 56 H -0.01 0.34 -0.72 -0.55 8.42 7.48 1ozoA4 LYS 56 HA -0.04 0.07 0.64 -0.75 4.32 4.25 1ozoA4 LYS 56 HB2 0.02 0.11 0.05 -0.04 1.87 2.01 1ozoA4 LYS 56 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 1ozoA4 LYS 56 HG2 0.02 0.20 0.04 -0.04 1.46 1.68 1ozoA4 LYS 56 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.40 1ozoA4 LYS 56 HD2 -0.01 0.01 -0.26 -0.04 1.69 1.38 1ozoA4 LYS 56 HD3 -0.00 -0.25 -0.46 -0.04 1.68 0.93 1ozoA4 LYS 56 HE2 0.01 0.06 0.06 -0.04 2.99 3.08 1ozoA4 LYS 56 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1ozoA4 LEU 57 H -0.04 0.51 0.04 -0.55 8.37 8.34 1ozoA4 LEU 57 HA -0.11 0.07 0.46 -0.75 4.35 4.01 1ozoA4 LEU 57 HB2 -0.09 0.03 0.08 -0.04 1.64 1.63 1ozoA4 LEU 57 HB3 -0.10 0.01 0.07 -0.04 1.64 1.58 1ozoA4 LEU 57 HG -0.41 -0.01 -0.00 -0.04 1.64 1.18 1ozoA4 LEU 57 HD13 -0.50 0.01 0.01 -0.04 0.93 0.41 1ozoA4 LEU 57 HD23 -0.16 0.02 -0.04 -0.04 0.89 0.67 1ozoA4 LEU 58 H -0.05 -0.07 -1.21 -0.55 8.37 6.50 1ozoA4 LEU 58 HA -0.03 0.11 0.67 -0.75 4.35 4.35 1ozoA4 LEU 58 HB2 -0.03 0.05 0.01 -0.04 1.64 1.64 1ozoA4 LEU 58 HB3 -0.03 0.03 0.08 -0.04 1.64 1.67 1ozoA4 LEU 58 HG -0.02 0.00 0.08 -0.04 1.64 1.65 1ozoA4 LEU 58 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.81 1ozoA4 LEU 58 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1ozoA4 LYS 59 H -0.06 0.74 0.18 -0.55 8.42 8.74 1ozoA4 LYS 59 HA -0.07 -0.03 0.24 -0.75 4.32 3.70 1ozoA4 LYS 59 HB2 -0.05 0.02 0.22 -0.04 1.87 2.03 1ozoA4 LYS 59 HB3 -0.05 0.01 0.02 -0.04 1.79 1.73 1ozoA4 LYS 59 HG2 -0.03 -0.08 0.11 -0.04 1.46 1.42 1ozoA4 LYS 59 HG3 -0.03 0.02 0.06 -0.04 1.46 1.47 1ozoA4 LYS 59 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1ozoA4 LYS 59 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1ozoA4 LYS 59 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 1ozoA4 LYS 59 HE3 -0.05 -0.03 0.08 -0.04 2.99 2.96 1ozoA4 ASP 60 H -0.17 0.60 -0.18 -0.55 8.40 8.11 1ozoA4 ASP 60 HA -0.26 0.09 0.55 -0.75 4.63 4.26 1ozoA4 ASP 60 HB2 -0.32 0.05 0.04 -0.04 2.71 2.43 1ozoA4 ASP 60 HB3 -0.57 -0.01 -0.00 -0.04 2.70 2.08 1ozoA4 LEU 61 H -0.37 0.39 -0.11 -0.55 8.37 7.73 1ozoA4 LEU 61 HA -0.67 0.16 0.60 -0.75 4.35 3.69 1ozoA4 LEU 61 HB2 -0.01 -0.17 -0.18 -0.04 1.64 1.24 1ozoA4 LEU 61 HB3 -0.06 0.11 0.01 -0.04 1.64 1.66 1ozoA4 LEU 61 HG -0.06 0.10 0.01 -0.04 1.64 1.65 1ozoA4 LEU 61 HD13 0.18 0.00 -0.07 -0.04 0.93 1.01 1ozoA4 LEU 61 HD23 -0.22 -0.00 -0.11 -0.04 0.89 0.52 1ozoA4 ASP 62 H -0.14 0.63 0.01 -0.55 8.40 8.36 1ozoA4 ASP 62 HA -0.04 -0.20 0.18 -0.75 4.63 3.82 1ozoA4 ASP 62 HB2 -0.06 -0.01 -0.21 -0.04 2.71 2.39 1ozoA4 ASP 62 HB3 -0.10 0.12 -0.14 -0.04 2.70 2.54 1ozoA4 ALA 63 H -0.10 0.24 -0.67 -0.55 8.40 7.32 1ozoA4 ALA 63 HA -0.02 0.05 0.26 -0.75 4.34 3.87 1ozoA4 ALA 63 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 1ozoA4 ASN 64 H -0.02 0.49 -0.35 -0.55 8.53 8.11 1ozoA4 ASN 64 HA 0.00 0.14 0.62 -0.75 4.76 4.77 1ozoA4 ASN 64 HB2 0.05 0.06 0.04 -0.04 2.88 2.98 1ozoA4 ASN 64 HB3 0.01 -0.03 0.06 -0.04 2.79 2.79 1ozoA4 ASN 64 HD21 -0.04 0.08 0.11 -0.04 7.03 7.14 1ozoA4 ASN 64 HD22 -0.08 -0.05 -0.02 -0.04 7.74 7.55 1ozoA4 GLY 65 H -0.02 0.34 -0.14 -0.55 8.43 8.07 1ozoA4 GLY 65 HA2 -0.02 0.18 0.81 -0.51 4.01 4.48 1ozoA4 GLY 65 HA3 -0.01 -0.15 0.25 -0.51 4.01 3.59 1ozoA4 ASP 66 H -0.01 -0.05 0.08 -0.55 8.40 7.87 1ozoA4 ASP 66 HA -0.01 0.23 0.77 -0.75 4.63 4.86 1ozoA4 ASP 66 HB2 0.00 0.14 -0.18 -0.04 2.71 2.63 1ozoA4 ASP 66 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1ozoA4 ALA 67 H -0.00 0.11 -0.15 -0.55 8.40 7.81 1ozoA4 ALA 67 HA -0.02 0.02 0.36 -0.75 4.34 3.95 1ozoA4 ALA 67 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 1ozoA4 GLN 68 H 0.00 0.19 -0.03 -0.55 8.47 8.09 1ozoA4 GLN 68 HA 0.01 0.16 0.54 -0.75 4.36 4.32 1ozoA4 GLN 68 HB2 0.01 0.00 0.10 -0.04 2.15 2.23 1ozoA4 GLN 68 HB3 0.03 0.03 -0.13 -0.04 2.02 1.91 1ozoA4 GLN 68 HG2 0.00 -0.08 0.04 -0.04 2.40 2.33 1ozoA4 GLN 68 HG3 0.00 -0.00 0.04 -0.04 2.39 2.38 1ozoA4 GLN 68 HE21 0.02 -0.13 -0.11 -0.04 6.97 6.71 1ozoA4 GLN 68 HE22 0.01 0.55 0.14 -0.04 7.69 8.36 1ozoA4 VAL 69 H 0.04 0.71 0.05 -0.55 8.24 8.49 1ozoA4 VAL 69 HA 0.05 -0.07 0.29 -0.75 4.13 3.65 1ozoA4 VAL 69 HB 0.06 0.25 0.25 -0.04 2.12 2.64 1ozoA4 VAL 69 HG13 0.24 -0.01 -0.04 -0.04 0.97 1.11 1ozoA4 VAL 69 HG23 0.02 0.00 -0.06 -0.04 0.95 0.87 1ozoA4 ASP 70 H 0.04 0.13 0.18 -0.55 8.40 8.20 1ozoA4 ASP 70 HA 0.18 0.41 0.72 -0.75 4.63 5.18 1ozoA4 ASP 70 HB2 -0.00 0.11 0.12 -0.04 2.71 2.90 1ozoA4 ASP 70 HB3 -0.11 -0.04 0.11 -0.04 2.70 2.62 1ozoA4 PHE 71 H -0.32 0.33 0.23 -0.55 8.34 8.03 1ozoA4 PHE 71 HA -1.28 0.07 0.41 -0.75 4.62 3.07 1ozoA4 PHE 71 HB2 -0.65 0.03 0.15 -0.04 3.15 2.64 1ozoA4 PHE 71 HB3 -1.20 0.11 0.17 -0.04 3.06 2.10 1ozoA4 PHE 71 HD2 -0.15 0.01 -0.04 -0.04 7.28 7.06 1ozoA4 PHE 71 HE2 -0.05 0.03 -0.01 -0.04 7.38 7.31 1ozoA4 PHE 71 HZ -0.04 0.04 -0.00 -0.04 7.32 7.28 1ozoA4 SER 72 H -1.03 0.08 -0.25 -0.55 8.46 6.71 1ozoA4 SER 72 HA -0.43 0.11 0.41 -0.75 4.49 3.83 1ozoA4 SER 72 HB2 -0.31 -0.01 0.02 -0.04 3.95 3.61 1ozoA4 SER 72 HB3 -0.30 0.09 0.02 -0.04 3.93 3.70 1ozoA4 GLU 73 H -0.16 0.05 -0.24 -0.55 8.60 7.70 1ozoA4 GLU 73 HA 0.06 0.12 0.34 -0.75 4.29 4.06 1ozoA4 GLU 73 HB2 0.07 0.04 -0.08 -0.04 2.09 2.08 1ozoA4 GLU 73 HB3 0.03 0.13 -0.16 -0.04 1.99 1.95 1ozoA4 GLU 73 HG2 -0.05 0.10 -0.11 -0.04 2.34 2.25 1ozoA4 GLU 73 HG3 -0.06 -0.09 0.04 -0.04 2.34 2.18 1ozoA4 PHE 74 H 0.14 0.54 -0.21 -0.55 8.34 8.26 1ozoA4 PHE 74 HA 0.10 0.04 0.39 -0.75 4.62 4.39 1ozoA4 PHE 74 HB2 0.25 0.05 -0.01 -0.04 3.15 3.40 1ozoA4 PHE 74 HB3 0.03 0.02 0.14 -0.04 3.06 3.21 1ozoA4 PHE 74 HD2 0.20 0.02 -0.00 -0.04 7.28 7.46 1ozoA4 PHE 74 HE2 0.09 0.03 -0.02 -0.04 7.38 7.44 1ozoA4 PHE 74 HZ 0.05 0.04 -0.06 -0.04 7.32 7.30 1ozoA4 ILE 75 H 0.10 0.74 0.01 -0.55 8.25 8.55 1ozoA4 ILE 75 HA -0.11 -0.03 0.21 -0.75 4.18 3.50 1ozoA4 ILE 75 HB 0.13 0.04 0.13 -0.04 1.89 2.14 1ozoA4 ILE 75 HG12 0.07 0.00 -0.01 -0.04 1.49 1.51 1ozoA4 ILE 75 HG13 0.00 0.00 -0.05 -0.04 1.21 1.13 1ozoA4 ILE 75 HG23 0.02 0.03 0.06 -0.04 0.93 1.00 1ozoA4 ILE 75 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 1ozoA4 VAL 76 H -0.02 0.45 -0.26 -0.55 8.24 7.87 1ozoA4 VAL 76 HA -0.10 0.01 0.41 -0.75 4.13 3.70 1ozoA4 VAL 76 HB 0.05 0.12 0.14 -0.04 2.12 2.39 1ozoA4 VAL 76 HG13 -0.23 -0.01 -0.09 -0.04 0.97 0.60 1ozoA4 VAL 76 HG23 -0.05 0.00 0.04 -0.04 0.95 0.90 1ozoA4 PHE 77 H 0.13 0.52 -0.05 -0.55 8.34 8.39 1ozoA4 PHE 77 HA -0.07 0.07 0.63 -0.75 4.62 4.50 1ozoA4 PHE 77 HB2 -0.06 0.18 0.15 -0.04 3.15 3.38 1ozoA4 PHE 77 HB3 -0.08 -0.06 0.05 -0.04 3.06 2.94 1ozoA4 PHE 77 HD2 -0.03 0.00 0.01 -0.04 7.28 7.22 1ozoA4 PHE 77 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 1ozoA4 PHE 77 HZ -0.01 -0.00 -0.00 -0.04 7.32 7.26 1ozoA4 VAL 78 H -0.21 0.79 0.01 -0.55 8.24 8.28 1ozoA4 VAL 78 HA -0.24 -0.00 0.59 -0.75 4.13 3.72 1ozoA4 VAL 78 HB -0.28 0.13 0.12 -0.04 2.12 2.04 1ozoA4 VAL 78 HG13 -0.14 -0.01 -0.06 -0.04 0.97 0.72 1ozoA4 VAL 78 HG23 -1.20 0.01 -0.06 -0.04 0.95 -0.34 1ozoA4 ALA 79 H -0.13 0.57 -0.18 -0.55 8.40 8.12 1ozoA4 ALA 79 HA -0.06 -0.01 0.41 -0.75 4.34 3.92 1ozoA4 ALA 79 HB3 -0.09 0.04 0.13 -0.04 1.41 1.45 1ozoA4 ALA 80 H -0.13 0.13 -0.64 -0.55 8.40 7.22 1ozoA4 ALA 80 HA -0.08 0.10 0.82 -0.75 4.34 4.42 1ozoA4 ALA 80 HB3 -0.11 0.03 0.14 -0.04 1.41 1.43 1ozoA4 ILE 81 H -0.01 0.69 0.11 -0.55 8.25 8.49 1ozoA4 ILE 81 HA 0.15 -0.09 0.32 -0.75 4.18 3.82 1ozoA4 ILE 81 HB -0.04 0.18 0.29 -0.04 1.89 2.28 1ozoA4 ILE 81 HG12 -0.10 0.13 0.05 -0.04 1.49 1.53 1ozoA4 ILE 81 HG13 -0.24 -0.03 0.04 -0.04 1.21 0.94 1ozoA4 ILE 81 HG23 0.15 -0.01 -0.05 -0.04 0.93 0.98 1ozoA4 ILE 81 HD13 -0.07 -0.04 0.00 -0.04 0.88 0.73 1ozoA4 THR 82 H 0.01 0.46 -0.11 -0.55 8.28 8.09 1ozoA4 THR 82 HA 0.04 0.01 0.37 -0.75 4.39 4.06 1ozoA4 THR 82 HB -0.01 -0.00 0.08 -0.04 4.32 4.35 1ozoA4 THR 82 HG23 -0.02 0.00 -0.05 -0.04 1.22 1.11 1ozoA4 SER 83 H 0.05 0.40 -0.33 -0.55 8.46 8.03 1ozoA4 SER 83 HA 0.22 0.12 0.80 -0.75 4.49 4.88 1ozoA4 SER 83 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 1ozoA4 SER 83 HB3 0.05 0.05 0.11 -0.04 3.93 4.09 1ozoA4 ALA 84 H 0.10 0.71 0.09 -0.55 8.40 8.75 1ozoA4 ALA 84 HA 0.09 0.04 0.34 -0.75 4.34 4.04 1ozoA4 ALA 84 HB3 0.17 -0.02 -0.04 -0.04 1.41 1.47 1ozoA4 SER 85 H 0.20 0.77 0.03 -0.55 8.46 8.92 1ozoA4 SER 85 HA -0.11 0.01 0.34 -0.75 4.49 3.96 1ozoA4 SER 85 HB2 -0.11 -0.04 0.02 -0.04 3.95 3.77 1ozoA4 SER 85 HB3 0.35 0.02 0.09 -0.04 3.93 4.35 1ozoA4 HIS 86 H 0.14 0.28 -0.28 -0.55 8.41 8.01 1ozoA4 HIS 86 HA -0.12 -0.23 0.16 -0.75 4.63 3.69 1ozoA4 HIS 86 HB2 -0.09 0.08 0.09 -0.04 3.26 3.31 1ozoA4 HIS 86 HB3 -0.04 0.19 0.10 -0.04 3.20 3.41 1ozoA4 HIS 86 HD2 -0.02 0.13 0.16 -0.04 6.97 7.20 1ozoA4 HIS 86 HE1 -0.04 -0.05 -0.01 -0.04 7.75 7.61 1ozoA4 LYS 87 H -0.11 0.40 -0.65 -0.55 8.42 7.50 1ozoA4 LYS 87 HA -0.30 0.05 0.58 -0.75 4.32 3.90 1ozoA4 LYS 87 HB2 -0.03 0.11 0.08 -0.04 1.87 1.99 1ozoA4 LYS 87 HB3 -0.08 -0.07 0.13 -0.04 1.79 1.73 1ozoA4 LYS 87 HG2 -0.08 0.27 0.10 -0.04 1.46 1.71 1ozoA4 LYS 87 HG3 -0.04 -0.09 0.03 -0.04 1.46 1.33 1ozoA4 LYS 87 HD2 -0.12 -0.06 0.02 -0.04 1.69 1.49 1ozoA4 LYS 87 HD3 -0.44 -0.01 -0.10 -0.04 1.68 1.09 1ozoA4 LYS 87 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1ozoA4 LYS 87 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.85 1ozoA4 TYR 88 H 0.01 0.46 -0.09 -0.55 8.29 8.11 1ozoA4 TYR 88 HA 0.00 0.11 0.42 -0.75 4.56 4.33 1ozoA4 TYR 88 HB2 -0.12 0.06 0.14 -0.04 3.06 3.10 1ozoA4 TYR 88 HB3 -0.12 -0.03 0.16 -0.04 2.98 2.96 1ozoA4 TYR 88 HD2 -0.04 0.06 -0.06 -0.04 7.15 7.08 1ozoA4 TYR 88 HE2 -0.02 -0.04 -0.00 -0.04 6.85 6.75 1ozoA4 PHE 89 H -0.13 0.01 -0.01 -0.55 8.34 7.65 1ozoA4 PHE 89 HA 0.05 -0.18 0.19 -0.75 4.62 3.92 1ozoA4 PHE 89 HB2 0.04 0.27 0.37 -0.04 3.15 3.79 1ozoA4 PHE 89 HB3 0.04 -0.11 0.16 -0.04 3.06 3.11 1ozoA4 PHE 89 HD2 -0.00 0.04 -0.22 -0.04 7.28 7.06 1ozoA4 PHE 89 HE2 -0.00 0.04 -0.08 -0.04 7.38 7.29 1ozoA4 PHE 89 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 1ozoA4 GLU 90 H 0.22 0.18 -0.01 -0.55 8.60 8.45 1ozoA4 GLU 90 HA 0.06 0.09 0.29 -0.75 4.29 3.96 1ozoA4 GLU 90 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 1ozoA4 GLU 90 HB3 -0.04 0.20 0.44 -0.04 1.99 2.55 1ozoA4 GLU 90 HG2 -0.06 0.04 -0.29 -0.04 2.34 1.99 1ozoA4 GLU 90 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 1ozoA4 LYS 91 H -0.05 0.61 -0.75 -0.55 8.42 7.68 1ozoA4 LYS 91 HA -0.07 0.17 0.23 -0.75 4.32 3.89 1ozoA4 LYS 91 HB2 -0.09 -0.06 0.02 -0.04 1.87 1.70 1ozoA4 LYS 91 HB3 -0.08 -0.03 -0.30 -0.04 1.79 1.33 1ozoA4 LYS 91 HG2 -0.40 0.05 0.03 -0.04 1.46 1.11 1ozoA4 LYS 91 HG3 -0.30 0.07 -0.01 -0.04 1.46 1.18 1ozoA4 LYS 91 HD2 -0.27 -0.12 -0.01 -0.04 1.69 1.25 1ozoA4 LYS 91 HD3 -0.22 0.27 0.08 -0.04 1.68 1.77 1ozoA4 LYS 91 HE2 -0.96 0.02 -0.01 -0.04 2.99 2.00 1ozoA4 LYS 91 HE3 -0.73 -0.13 -0.30 -0.04 2.99 1.80 1ozoA4 THR 92 H -0.17 0.09 -0.03 -0.55 8.28 7.62 1ozoA4 THR 92 HA -0.07 0.24 0.51 -0.75 4.39 4.32 1ozoA4 THR 92 HB -0.10 -0.02 0.27 -0.04 4.32 4.43 1ozoA4 THR 92 HG23 -0.93 -0.04 -0.04 -0.04 1.22 0.18 1ozoA4 GLY 93 H -0.11 -0.10 -0.75 -0.55 8.43 6.93 1ozoA4 GLY 93 HA2 0.10 0.09 0.47 -0.51 4.01 4.16 1ozoA4 GLY 93 HA3 0.11 -0.08 0.19 -0.51 4.01 3.72 1ozoA4 LEU 94 H -0.03 0.32 -0.61 -0.55 8.37 7.51 1ozoA4 LEU 94 HA 0.01 0.07 0.62 -0.75 4.35 4.30 1ozoA4 LEU 94 HB2 0.01 -0.02 -0.22 -0.04 1.64 1.36 1ozoA4 LEU 94 HB3 -0.01 0.15 0.01 -0.04 1.64 1.75 1ozoA4 LEU 94 HG 0.01 -0.02 0.08 -0.04 1.64 1.66 1ozoA4 LEU 94 HD13 0.01 -0.01 0.06 -0.04 0.93 0.95 1ozoA4 LEU 94 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.79 1ozoA4 LYS 95 H -0.03 0.19 -0.06 -0.55 8.42 7.97 1ozoA4 LYS 95 HA -0.02 0.15 0.55 -0.75 4.32 4.25 1ozoA4 LYS 95 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.84 1ozoA4 LYS 95 HB3 -0.01 0.12 -0.42 -0.04 1.79 1.44 1ozoA4 LYS 95 HG2 0.02 -0.07 -0.24 -0.04 1.46 1.13 1ozoA4 LYS 95 HG3 0.02 -0.10 -0.18 -0.04 1.46 1.15 1ozoA4 LYS 95 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1ozoA4 LYS 95 HD3 0.04 0.04 0.04 -0.04 1.68 1.76 1ozoA4 LYS 95 HE2 -0.06 -0.00 0.05 -0.04 2.99 2.94 1ozoA4 LYS 95 HE3 -0.07 0.00 0.07 -0.04 2.99 2.95