============================================================================= 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 38.061 48.203 38.083 -99.200 -91.000 TYR 18 0.840 35.625 42.215 30.962 -99.200 -91.000 PHE 44 1.000 48.014 35.596 37.542 -99.200 -91.000 PHE 71 1.000 40.097 54.242 40.342 -99.200 -91.000 PHE 74 1.000 42.615 46.686 36.856 -99.200 -91.000 PHE 77 1.000 48.097 43.322 45.411 -99.200 -91.000 HIS 86 0.900 57.188 40.255 31.137 -99.200 -91.000 TYR 88 0.840 61.529 34.425 29.589 -99.200 -91.000 PHE 89 1.000 50.888 35.304 29.637 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozoA10 MET 1 HA 0.01 -0.15 0.09 -0.75 4.52 3.71 1ozoA10 MET 1 HB2 0.00 0.03 0.04 -0.04 2.15 2.18 1ozoA10 MET 1 HB3 0.00 0.00 0.04 -0.04 2.03 2.03 1ozoA10 MET 1 HG2 -0.00 0.03 -0.03 -0.04 2.63 2.59 1ozoA10 MET 1 HG3 0.01 -0.05 -0.31 -0.04 2.56 2.17 1ozoA10 MET 1 HE3 0.01 0.04 -0.03 -0.04 2.10 2.09 1ozoA10 THR 2 H 0.01 0.06 0.07 -0.55 8.28 7.86 1ozoA10 THR 2 HA 0.00 0.20 0.63 -0.75 4.39 4.47 1ozoA10 THR 2 HB 0.00 -0.00 0.18 -0.04 4.32 4.45 1ozoA10 THR 2 HG23 0.00 0.06 0.06 -0.04 1.22 1.31 1ozoA10 GLU 3 H 0.00 0.22 0.12 -0.55 8.60 8.40 1ozoA10 GLU 3 HA 0.00 0.14 0.36 -0.75 4.29 4.04 1ozoA10 GLU 3 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 1ozoA10 GLU 3 HB3 0.00 0.08 0.06 -0.04 1.99 2.09 1ozoA10 GLU 3 HG2 0.00 -0.03 0.13 -0.04 2.34 2.40 1ozoA10 GLU 3 HG3 0.00 0.07 0.06 -0.04 2.34 2.42 1ozoA10 LEU 4 H 0.00 0.09 -0.12 -0.55 8.37 7.79 1ozoA10 LEU 4 HA 0.00 0.13 0.45 -0.75 4.35 4.17 1ozoA10 LEU 4 HB2 -0.00 0.06 0.10 -0.04 1.64 1.76 1ozoA10 LEU 4 HB3 0.00 -0.09 0.11 -0.04 1.64 1.61 1ozoA10 LEU 4 HG -0.00 0.00 -0.15 -0.04 1.64 1.46 1ozoA10 LEU 4 HD13 -0.01 0.02 0.00 -0.04 0.93 0.91 1ozoA10 LEU 4 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 1ozoA10 GLU 5 H 0.01 0.02 -0.19 -0.55 8.60 7.90 1ozoA10 GLU 5 HA 0.01 0.09 0.30 -0.75 4.29 3.94 1ozoA10 GLU 5 HB2 0.01 -0.10 0.11 -0.04 2.09 2.07 1ozoA10 GLU 5 HB3 0.01 0.11 0.03 -0.04 1.99 2.11 1ozoA10 GLU 5 HG2 0.01 0.07 0.03 -0.04 2.34 2.42 1ozoA10 GLU 5 HG3 0.01 -0.09 0.07 -0.04 2.34 2.28 1ozoA10 ALA 6 H 0.01 0.66 -0.32 -0.55 8.40 8.20 1ozoA10 ALA 6 HA 0.01 0.02 0.57 -0.75 4.34 4.19 1ozoA10 ALA 6 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 1ozoA10 ALA 7 H 0.01 0.53 -0.08 -0.55 8.40 8.32 1ozoA10 ALA 7 HA 0.02 0.05 0.70 -0.75 4.34 4.36 1ozoA10 ALA 7 HB3 0.01 0.05 0.17 -0.04 1.41 1.59 1ozoA10 MET 8 H 0.02 0.48 -0.14 -0.55 8.47 8.29 1ozoA10 MET 8 HA 0.05 0.04 0.63 -0.75 4.52 4.49 1ozoA10 MET 8 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 1ozoA10 MET 8 HB3 0.04 -0.02 0.08 -0.04 2.03 2.09 1ozoA10 MET 8 HG2 0.01 -0.04 0.05 -0.04 2.63 2.62 1ozoA10 MET 8 HG3 0.01 0.01 -0.02 -0.04 2.56 2.51 1ozoA10 MET 8 HE3 -0.04 0.01 -0.02 -0.04 2.10 2.01 1ozoA10 GLY 9 H 0.03 0.27 -0.21 -0.55 8.43 7.98 1ozoA10 GLY 9 HA2 0.03 0.02 0.51 -0.51 4.01 4.07 1ozoA10 GLY 9 HA3 0.02 0.07 0.36 -0.51 4.01 3.94 1ozoA10 MET 10 H 0.04 0.74 -0.07 -0.55 8.47 8.63 1ozoA10 MET 10 HA 0.04 0.04 0.57 -0.75 4.52 4.42 1ozoA10 MET 10 HB2 0.04 -0.03 0.11 -0.04 2.15 2.22 1ozoA10 MET 10 HB3 0.03 0.02 0.10 -0.04 2.03 2.13 1ozoA10 MET 10 HG2 0.02 -0.04 0.07 -0.04 2.63 2.64 1ozoA10 MET 10 HG3 0.03 0.15 0.31 -0.04 2.56 3.01 1ozoA10 MET 10 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 1ozoA10 ILE 11 H 0.08 0.46 -0.25 -0.55 8.25 7.99 1ozoA10 ILE 11 HA 0.18 0.05 0.63 -0.75 4.18 4.28 1ozoA10 ILE 11 HB 0.10 0.09 0.23 -0.04 1.89 2.27 1ozoA10 ILE 11 HG12 0.07 -0.02 0.03 -0.04 1.49 1.53 1ozoA10 ILE 11 HG13 0.07 0.07 0.03 -0.04 1.21 1.33 1ozoA10 ILE 11 HG23 0.15 -0.01 -0.09 -0.04 0.93 0.94 1ozoA10 ILE 11 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1ozoA10 ILE 12 H 0.17 0.74 -0.03 -0.55 8.25 8.58 1ozoA10 ILE 12 HA 0.28 -0.07 0.50 -0.75 4.18 4.15 1ozoA10 ILE 12 HB 0.07 0.16 0.24 -0.04 1.89 2.32 1ozoA10 ILE 12 HG12 0.33 -0.08 0.07 -0.04 1.49 1.77 1ozoA10 ILE 12 HG13 0.23 0.05 0.11 -0.04 1.21 1.56 1ozoA10 ILE 12 HG23 -0.10 -0.03 0.01 -0.04 0.93 0.77 1ozoA10 ILE 12 HD13 0.17 -0.01 -0.03 -0.04 0.88 0.96 1ozoA10 ASP 13 H 0.09 0.37 -0.47 -0.55 8.40 7.84 1ozoA10 ASP 13 HA 0.04 0.03 0.63 -0.75 4.63 4.57 1ozoA10 ASP 13 HB2 0.03 0.07 0.05 -0.04 2.71 2.81 1ozoA10 ASP 13 HB3 0.04 0.12 0.11 -0.04 2.70 2.93 1ozoA10 VAL 14 H 0.13 0.54 -0.02 -0.55 8.24 8.33 1ozoA10 VAL 14 HA 0.10 0.07 0.62 -0.75 4.13 4.17 1ozoA10 VAL 14 HB 0.20 0.05 0.18 -0.04 2.12 2.51 1ozoA10 VAL 14 HG13 0.16 -0.02 0.04 -0.04 0.97 1.11 1ozoA10 VAL 14 HG23 0.10 0.07 0.06 -0.04 0.95 1.14 1ozoA10 PHE 15 H 0.09 0.54 -0.19 -0.55 8.34 8.22 1ozoA10 PHE 15 HA -0.35 0.01 0.62 -0.75 4.62 4.16 1ozoA10 PHE 15 HB2 -2.00 0.02 0.08 -0.04 3.15 1.21 1ozoA10 PHE 15 HB3 -0.38 0.19 0.16 -0.04 3.06 2.99 1ozoA10 PHE 15 HD2 -0.57 0.10 -0.11 -0.04 7.28 6.65 1ozoA10 PHE 15 HE2 0.02 0.07 -0.16 -0.04 7.38 7.27 1ozoA10 PHE 15 HZ 0.04 0.01 0.05 -0.04 7.32 7.38 1ozoA10 SER 16 H 0.12 0.64 -0.12 -0.55 8.46 8.56 1ozoA10 SER 16 HA -0.04 -0.27 0.29 -0.75 4.49 3.71 1ozoA10 SER 16 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 1ozoA10 SER 16 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 1ozoA10 ARG 17 H -0.03 0.21 -0.78 -0.55 8.46 7.31 1ozoA10 ARG 17 HA -0.14 0.11 0.69 -0.75 4.34 4.24 1ozoA10 ARG 17 HB2 0.03 0.13 0.18 -0.04 1.90 2.19 1ozoA10 ARG 17 HB3 -0.33 -0.04 -0.04 -0.04 1.80 1.35 1ozoA10 ARG 17 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.54 1ozoA10 ARG 17 HG3 -0.13 -0.02 0.05 -0.04 1.67 1.53 1ozoA10 ARG 17 HD2 0.02 -0.00 -0.15 -0.04 3.22 3.04 1ozoA10 ARG 17 HD3 -0.01 -0.06 -0.06 -0.04 3.22 3.05 1ozoA10 TYR 18 H -0.03 0.32 0.00 -0.55 8.29 8.02 1ozoA10 TYR 18 HA -0.12 0.13 0.44 -0.75 4.56 4.26 1ozoA10 TYR 18 HB2 -0.22 0.06 0.21 -0.04 3.06 3.07 1ozoA10 TYR 18 HB3 -0.16 -0.04 -0.00 -0.04 2.98 2.74 1ozoA10 TYR 18 HD2 -0.07 0.14 0.08 -0.04 7.15 7.26 1ozoA10 TYR 18 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.76 1ozoA10 SER 19 H -0.48 0.59 0.18 -0.55 8.46 8.21 1ozoA10 SER 19 HA -0.25 -0.02 0.39 -0.75 4.49 3.86 1ozoA10 SER 19 HB2 -0.67 -0.16 -0.20 -0.04 3.95 2.89 1ozoA10 SER 19 HB3 -1.69 0.06 -0.02 -0.04 3.93 2.24 1ozoA10 GLY 20 H -0.22 0.13 -0.45 -0.55 8.43 7.35 1ozoA10 GLY 20 HA2 -0.11 0.31 0.00 -0.51 4.01 3.70 1ozoA10 GLY 20 HA3 -0.09 0.13 0.50 -0.51 4.01 4.03 1ozoA10 SER 21 H -0.06 0.00 -0.31 -0.55 8.46 7.55 1ozoA10 SER 21 HA 0.03 -0.02 0.30 -0.75 4.49 4.04 1ozoA10 SER 21 HB2 -0.01 0.01 -0.04 -0.04 3.95 3.87 1ozoA10 SER 21 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.90 1ozoA10 GLU 22 H -0.01 0.22 -0.29 -0.55 8.60 7.97 1ozoA10 GLU 22 HA 0.05 0.04 0.33 -0.75 4.29 3.95 1ozoA10 GLU 22 HB2 -0.02 0.37 0.19 -0.04 2.09 2.58 1ozoA10 GLU 22 HB3 0.01 -0.18 -0.05 -0.04 1.99 1.73 1ozoA10 GLU 22 HG2 -0.00 0.01 -0.09 -0.04 2.34 2.23 1ozoA10 GLU 22 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 1ozoA10 GLY 23 H 0.08 0.25 -0.01 -0.55 8.43 8.20 1ozoA10 GLY 23 HA2 0.15 -0.00 0.68 -0.51 4.01 4.33 1ozoA10 GLY 23 HA3 0.14 0.03 0.38 -0.51 4.01 4.06 1ozoA10 SER 24 H 0.06 0.06 -0.38 -0.55 8.46 7.65 1ozoA10 SER 24 HA 0.03 0.21 0.62 -0.75 4.49 4.59 1ozoA10 SER 24 HB2 0.03 0.08 -0.40 -0.04 3.95 3.62 1ozoA10 SER 24 HB3 0.02 -0.02 -0.22 -0.04 3.93 3.67 1ozoA10 THR 25 H 0.01 0.04 -0.09 -0.55 8.28 7.70 1ozoA10 THR 25 HA 0.01 0.14 0.68 -0.75 4.39 4.46 1ozoA10 THR 25 HB -0.00 0.05 0.05 -0.04 4.32 4.38 1ozoA10 THR 25 HG23 0.00 0.02 -0.14 -0.04 1.22 1.06 1ozoA10 GLN 26 H -0.01 0.08 0.11 -0.55 8.47 8.11 1ozoA10 GLN 26 HA -0.04 0.40 0.89 -0.75 4.36 4.85 1ozoA10 GLN 26 HB2 -0.05 0.02 0.32 -0.04 2.15 2.40 1ozoA10 GLN 26 HB3 -0.08 0.20 0.26 -0.04 2.02 2.37 1ozoA10 GLN 26 HG2 -0.03 0.00 0.04 -0.04 2.40 2.37 1ozoA10 GLN 26 HG3 -0.02 -0.15 -0.03 -0.04 2.39 2.15 1ozoA10 GLN 26 HE21 -0.03 0.01 0.07 -0.04 6.97 6.98 1ozoA10 GLN 26 HE22 -0.05 -0.00 0.04 -0.04 7.69 7.64 1ozoA10 THR 27 H 0.03 0.43 -0.02 -0.55 8.28 8.17 1ozoA10 THR 27 HA 0.13 0.25 0.32 -0.75 4.39 4.34 1ozoA10 THR 27 HB 0.07 -0.10 -0.62 -0.04 4.32 3.62 1ozoA10 THR 27 HG23 0.11 0.06 -0.37 -0.04 1.22 0.99 1ozoA10 LEU 28 H 0.13 0.61 0.11 -0.55 8.37 8.67 1ozoA10 LEU 28 HA -0.03 0.11 0.60 -0.75 4.35 4.28 1ozoA10 LEU 28 HB2 0.15 -0.01 0.17 -0.04 1.64 1.91 1ozoA10 LEU 28 HB3 0.04 -0.02 0.06 -0.04 1.64 1.68 1ozoA10 LEU 28 HG -0.05 0.03 -0.12 -0.04 1.64 1.45 1ozoA10 LEU 28 HD13 -0.47 0.02 -0.16 -0.04 0.93 0.29 1ozoA10 LEU 28 HD23 0.23 0.01 -0.03 -0.04 0.89 1.06 1ozoA10 THR 29 H 0.00 0.79 0.12 -0.55 8.28 8.64 1ozoA10 THR 29 HA 0.01 0.19 0.77 -0.75 4.39 4.61 1ozoA10 THR 29 HB 0.01 0.16 0.23 -0.04 4.32 4.68 1ozoA10 THR 29 HG23 -0.00 -0.00 0.17 -0.04 1.22 1.34 1ozoA10 LYS 30 H 0.01 0.29 0.17 -0.55 8.42 8.33 1ozoA10 LYS 30 HA 0.01 0.06 0.25 -0.75 4.32 3.88 1ozoA10 LYS 30 HB2 0.01 0.07 0.18 -0.04 1.87 2.09 1ozoA10 LYS 30 HB3 0.00 -0.01 0.12 -0.04 1.79 1.87 1ozoA10 LYS 30 HG2 0.01 0.00 -0.15 -0.04 1.46 1.28 1ozoA10 LYS 30 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 1ozoA10 LYS 30 HD2 0.00 -0.01 0.04 -0.04 1.69 1.69 1ozoA10 LYS 30 HD3 0.00 0.08 0.04 -0.04 1.68 1.77 1ozoA10 LYS 30 HE2 0.00 -0.12 0.09 -0.04 2.99 2.92 1ozoA10 LYS 30 HE3 0.00 -0.01 0.09 -0.04 2.99 3.03 1ozoA10 GLY 31 H 0.00 0.07 -0.36 -0.55 8.43 7.60 1ozoA10 GLY 31 HA2 0.00 0.13 0.59 -0.51 4.01 4.22 1ozoA10 GLY 31 HA3 0.00 0.08 0.26 -0.51 4.01 3.85 1ozoA10 GLU 32 H -0.00 0.29 -0.01 -0.55 8.60 8.33 1ozoA10 GLU 32 HA 0.02 0.13 0.63 -0.75 4.29 4.32 1ozoA10 GLU 32 HB2 -0.01 0.02 0.18 -0.04 2.09 2.25 1ozoA10 GLU 32 HB3 -0.02 -0.04 0.30 -0.04 1.99 2.19 1ozoA10 GLU 32 HG2 -0.06 0.06 -0.13 -0.04 2.34 2.16 1ozoA10 GLU 32 HG3 -0.03 -0.11 -0.28 -0.04 2.34 1.87 1ozoA10 LEU 33 H -0.01 0.61 -0.08 -0.55 8.37 8.34 1ozoA10 LEU 33 HA -0.04 0.01 0.20 -0.75 4.35 3.77 1ozoA10 LEU 33 HB2 0.01 0.08 -0.29 -0.04 1.64 1.40 1ozoA10 LEU 33 HB3 0.00 0.10 -0.16 -0.04 1.64 1.53 1ozoA10 LEU 33 HG 0.03 -0.02 -0.08 -0.04 1.64 1.53 1ozoA10 LEU 33 HD13 0.03 0.05 -0.34 -0.04 0.93 0.62 1ozoA10 LEU 33 HD23 0.01 -0.00 -0.26 -0.04 0.89 0.60 1ozoA10 LYS 34 H -0.02 0.23 -0.48 -0.55 8.42 7.60 1ozoA10 LYS 34 HA -0.02 0.00 0.21 -0.75 4.32 3.75 1ozoA10 LYS 34 HB2 -0.00 0.05 0.04 -0.04 1.87 1.91 1ozoA10 LYS 34 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 1ozoA10 LYS 34 HG2 -0.01 0.12 0.05 -0.04 1.46 1.58 1ozoA10 LYS 34 HG3 -0.01 0.01 -0.07 -0.04 1.46 1.35 1ozoA10 LYS 34 HD2 0.00 -0.01 0.09 -0.04 1.69 1.72 1ozoA10 LYS 34 HD3 0.00 0.02 0.07 -0.04 1.68 1.73 1ozoA10 LYS 34 HE2 0.01 -0.02 0.05 -0.04 2.99 2.98 1ozoA10 LYS 34 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 1ozoA10 VAL 35 H -0.06 0.31 -0.17 -0.55 8.24 7.77 1ozoA10 VAL 35 HA -0.04 0.08 0.41 -0.75 4.13 3.82 1ozoA10 VAL 35 HB 0.00 0.05 0.14 -0.04 2.12 2.27 1ozoA10 VAL 35 HG13 0.12 0.01 -0.01 -0.04 0.97 1.05 1ozoA10 VAL 35 HG23 0.04 0.04 0.09 -0.04 0.95 1.08 1ozoA10 LEU 36 H -0.45 0.31 -0.11 -0.55 8.37 7.57 1ozoA10 LEU 36 HA -0.92 0.05 0.42 -0.75 4.35 3.14 1ozoA10 LEU 36 HB2 -0.83 0.02 0.09 -0.04 1.64 0.87 1ozoA10 LEU 36 HB3 -0.28 0.23 0.06 -0.04 1.64 1.61 1ozoA10 LEU 36 HG -0.09 -0.07 -0.14 -0.04 1.64 1.29 1ozoA10 LEU 36 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 1ozoA10 LEU 36 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1ozoA10 MET 37 H -0.13 0.34 -0.64 -0.55 8.47 7.49 1ozoA10 MET 37 HA -0.05 -0.09 0.50 -0.75 4.52 4.13 1ozoA10 MET 37 HB2 -0.02 0.17 0.07 -0.04 2.15 2.34 1ozoA10 MET 37 HB3 0.00 -0.07 0.01 -0.04 2.03 1.93 1ozoA10 MET 37 HG2 -0.05 0.10 -0.09 -0.04 2.63 2.55 1ozoA10 MET 37 HG3 -0.02 -0.08 -0.13 -0.04 2.56 2.30 1ozoA10 MET 37 HE3 0.03 0.01 -0.09 -0.04 2.10 2.00 1ozoA10 GLU 38 H -0.06 0.44 -0.12 -0.55 8.60 8.31 1ozoA10 GLU 38 HA 0.02 0.03 0.55 -0.75 4.29 4.14 1ozoA10 GLU 38 HB2 -0.01 0.13 0.09 -0.04 2.09 2.27 1ozoA10 GLU 38 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 1ozoA10 GLU 38 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 1ozoA10 GLU 38 HG3 -0.01 0.08 0.14 -0.04 2.34 2.50 1ozoA10 LYS 39 H -0.06 0.15 -0.43 -0.55 8.42 7.53 1ozoA10 LYS 39 HA 0.03 0.09 0.50 -0.75 4.32 4.19 1ozoA10 LYS 39 HB2 -0.09 0.10 0.22 -0.04 1.87 2.05 1ozoA10 LYS 39 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 1ozoA10 LYS 39 HG2 -0.01 0.07 -0.03 -0.04 1.46 1.45 1ozoA10 LYS 39 HG3 0.08 -0.04 -0.03 -0.04 1.46 1.44 1ozoA10 LYS 39 HD2 0.06 0.03 -0.06 -0.04 1.69 1.67 1ozoA10 LYS 39 HD3 0.12 -0.01 -0.05 -0.04 1.68 1.69 1ozoA10 LYS 39 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.02 1ozoA10 LYS 39 HE3 0.19 -0.01 -0.01 -0.04 2.99 3.11 1ozoA10 GLU 40 H -0.03 0.68 0.22 -0.55 8.60 8.93 1ozoA10 GLU 40 HA 0.03 0.08 0.39 -0.75 4.29 4.04 1ozoA10 GLU 40 HB2 0.01 -0.00 0.08 -0.04 2.09 2.14 1ozoA10 GLU 40 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.93 1ozoA10 GLU 40 HG2 0.09 -0.00 -0.00 -0.04 2.34 2.38 1ozoA10 GLU 40 HG3 0.01 0.09 0.10 -0.04 2.34 2.50 1ozoA10 LEU 41 H 0.01 0.17 -0.03 -0.55 8.37 7.97 1ozoA10 LEU 41 HA 0.14 0.16 0.76 -0.75 4.35 4.65 1ozoA10 LEU 41 HB2 -0.15 -0.00 0.13 -0.04 1.64 1.58 1ozoA10 LEU 41 HB3 -0.29 -0.12 0.19 -0.04 1.64 1.37 1ozoA10 LEU 41 HG -0.28 0.08 -0.06 -0.04 1.64 1.34 1ozoA10 LEU 41 HD13 -0.10 0.02 -0.22 -0.04 0.93 0.59 1ozoA10 LEU 41 HD23 -1.20 -0.02 -0.02 -0.04 0.89 -0.39 1ozoA10 PRO 42 HA 0.10 0.14 0.31 -0.51 4.44 4.47 1ozoA10 PRO 42 HB2 0.29 -0.06 0.04 -0.04 2.28 2.51 1ozoA10 PRO 42 HB3 0.12 0.06 0.12 -0.04 2.02 2.28 1ozoA10 PRO 42 HG2 0.23 -0.02 -0.00 -0.04 2.03 2.20 1ozoA10 PRO 42 HG3 0.11 0.27 0.01 -0.04 2.03 2.38 1ozoA10 PRO 42 HD2 0.17 0.20 -0.49 -0.04 3.68 3.52 1ozoA10 PRO 42 HD3 0.09 0.08 -0.73 -0.04 3.65 3.05 1ozoA10 GLY 43 H 0.01 0.13 -0.25 -0.55 8.43 7.77 1ozoA10 GLY 43 HA2 -0.18 0.12 0.52 -0.51 4.01 3.96 1ozoA10 GLY 43 HA3 -0.51 -0.13 0.44 -0.51 4.01 3.31 1ozoA10 PHE 44 H 0.30 0.66 -0.04 -0.55 8.34 8.71 1ozoA10 PHE 44 HA -0.04 0.20 0.73 -0.75 4.62 4.76 1ozoA10 PHE 44 HB2 0.01 0.23 0.15 -0.04 3.15 3.50 1ozoA10 PHE 44 HB3 0.00 -0.19 0.08 -0.04 3.06 2.92 1ozoA10 PHE 44 HD2 0.01 -0.12 -0.06 -0.04 7.28 7.07 1ozoA10 PHE 44 HE2 0.04 -0.03 -0.15 -0.04 7.38 7.20 1ozoA10 PHE 44 HZ 0.05 0.00 -0.06 -0.04 7.32 7.27 1ozoA10 LEU 45 H 0.09 0.45 -0.34 -0.55 8.37 8.02 1ozoA10 LEU 45 HA 0.05 -0.18 0.39 -0.75 4.35 3.86 1ozoA10 LEU 45 HB2 0.03 0.26 0.12 -0.04 1.64 2.02 1ozoA10 LEU 45 HB3 0.02 -0.01 0.09 -0.04 1.64 1.71 1ozoA10 LEU 45 HG 0.05 0.16 -0.13 -0.04 1.64 1.68 1ozoA10 LEU 45 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 1ozoA10 LEU 45 HD23 0.06 -0.08 -0.25 -0.04 0.89 0.58 1ozoA10 GLN 46 H -0.02 0.24 -0.64 -0.55 8.47 7.50 1ozoA10 GLN 46 HA -0.03 0.08 0.53 -0.75 4.36 4.19 1ozoA10 GLN 46 HB2 -0.09 0.04 0.04 -0.04 2.15 2.11 1ozoA10 GLN 46 HB3 -0.06 -0.03 0.05 -0.04 2.02 1.94 1ozoA10 GLN 46 HG2 -0.08 0.09 0.11 -0.04 2.40 2.48 1ozoA10 GLN 46 HG3 -0.09 0.02 0.04 -0.04 2.39 2.32 1ozoA10 GLN 46 HE21 -0.07 -0.03 -0.00 -0.04 6.97 6.83 1ozoA10 GLN 46 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.57 1ozoA10 SER 47 H -0.01 0.44 -0.21 -0.55 8.46 8.14 1ozoA10 SER 47 HA -0.01 0.17 0.76 -0.75 4.49 4.66 1ozoA10 SER 47 HB2 0.03 0.19 0.21 -0.04 3.95 4.34 1ozoA10 SER 47 HB3 0.02 -0.20 -0.03 -0.04 3.93 3.69 1ozoA10 GLY 48 H 0.04 0.26 0.05 -0.55 8.43 8.24 1ozoA10 GLY 48 HA2 0.03 -0.02 0.24 -0.51 4.01 3.75 1ozoA10 GLY 48 HA3 0.02 0.22 0.34 -0.51 4.01 4.08 1ozoA10 LYS 49 H 0.02 0.02 -0.97 -0.55 8.42 6.94 1ozoA10 LYS 49 HA 0.01 0.14 0.59 -0.75 4.32 4.30 1ozoA10 LYS 49 HB2 0.01 0.20 -0.13 -0.04 1.87 1.90 1ozoA10 LYS 49 HB3 0.01 0.00 0.05 -0.04 1.79 1.80 1ozoA10 LYS 49 HG2 0.00 -0.18 -0.05 -0.04 1.46 1.19 1ozoA10 LYS 49 HG3 0.00 0.01 -0.07 -0.04 1.46 1.36 1ozoA10 LYS 49 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.61 1ozoA10 LYS 49 HD3 0.00 0.05 -0.02 -0.04 1.68 1.67 1ozoA10 LYS 49 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1ozoA10 LYS 49 HE3 -0.00 0.17 0.04 -0.04 2.99 3.16 1ozoA10 ASP 50 H 0.01 0.29 0.13 -0.55 8.40 8.28 1ozoA10 ASP 50 HA 0.01 -0.05 0.39 -0.75 4.63 4.23 1ozoA10 ASP 50 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 1ozoA10 ASP 50 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 1ozoA10 LYS 51 H 0.01 0.33 -0.68 -0.55 8.42 7.52 1ozoA10 LYS 51 HA 0.00 0.15 0.78 -0.75 4.32 4.50 1ozoA10 LYS 51 HB2 0.00 0.01 -0.00 -0.04 1.87 1.84 1ozoA10 LYS 51 HB3 0.00 0.02 0.11 -0.04 1.79 1.88 1ozoA10 LYS 51 HG2 0.00 0.03 -0.02 -0.04 1.46 1.42 1ozoA10 LYS 51 HG3 0.00 0.05 -0.13 -0.04 1.46 1.34 1ozoA10 LYS 51 HD2 0.00 -0.18 -0.25 -0.04 1.69 1.22 1ozoA10 LYS 51 HD3 0.00 0.05 -0.08 -0.04 1.68 1.61 1ozoA10 LYS 51 HE2 0.00 0.01 -0.06 -0.04 2.99 2.91 1ozoA10 LYS 51 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1ozoA10 ASP 52 H 0.01 0.46 0.24 -0.55 8.40 8.56 1ozoA10 ASP 52 HA 0.00 0.20 0.85 -0.75 4.63 4.92 1ozoA10 ASP 52 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 1ozoA10 ASP 52 HB3 -0.00 0.07 0.01 -0.04 2.70 2.74 1ozoA10 ALA 53 H 0.01 0.15 0.14 -0.55 8.40 8.15 1ozoA10 ALA 53 HA 0.03 0.05 0.67 -0.75 4.34 4.34 1ozoA10 ALA 53 HB3 0.05 0.05 0.11 -0.04 1.41 1.58 1ozoA10 VAL 54 H 0.10 0.24 -0.04 -0.55 8.24 7.98 1ozoA10 VAL 54 HA 0.05 0.09 0.25 -0.75 4.13 3.77 1ozoA10 VAL 54 HB 0.03 0.11 -0.13 -0.04 2.12 2.09 1ozoA10 VAL 54 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 1ozoA10 VAL 54 HG23 0.04 0.03 -0.26 -0.04 0.95 0.72 1ozoA10 ASP 55 H 0.02 0.79 -0.48 -0.55 8.40 8.18 1ozoA10 ASP 55 HA 0.01 0.03 0.45 -0.75 4.63 4.36 1ozoA10 ASP 55 HB2 0.01 0.19 -0.02 -0.04 2.71 2.84 1ozoA10 ASP 55 HB3 0.01 0.25 -0.18 -0.04 2.70 2.74 1ozoA10 LYS 56 H 0.03 0.06 -0.47 -0.55 8.42 7.48 1ozoA10 LYS 56 HA -0.01 0.06 0.63 -0.75 4.32 4.24 1ozoA10 LYS 56 HB2 0.05 -0.05 0.01 -0.04 1.87 1.83 1ozoA10 LYS 56 HB3 0.02 0.05 0.10 -0.04 1.79 1.91 1ozoA10 LYS 56 HG2 0.01 0.24 0.07 -0.04 1.46 1.74 1ozoA10 LYS 56 HG3 0.01 0.04 -0.04 -0.04 1.46 1.44 1ozoA10 LYS 56 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1ozoA10 LYS 56 HD3 -0.00 -0.08 -0.32 -0.04 1.68 1.24 1ozoA10 LYS 56 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 1ozoA10 LYS 56 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1ozoA10 LEU 57 H 0.03 0.27 -0.54 -0.55 8.37 7.58 1ozoA10 LEU 57 HA 0.00 0.18 0.66 -0.75 4.35 4.44 1ozoA10 LEU 57 HB2 0.04 0.01 0.06 -0.04 1.64 1.71 1ozoA10 LEU 57 HB3 0.01 0.04 0.05 -0.04 1.64 1.70 1ozoA10 LEU 57 HG 0.03 0.01 -0.02 -0.04 1.64 1.62 1ozoA10 LEU 57 HD13 -0.14 0.03 -0.01 -0.04 0.93 0.77 1ozoA10 LEU 57 HD23 0.30 -0.02 -0.24 -0.04 0.89 0.88 1ozoA10 LEU 58 H -0.01 0.01 -0.59 -0.55 8.37 7.23 1ozoA10 LEU 58 HA -0.01 0.08 0.65 -0.75 4.35 4.32 1ozoA10 LEU 58 HB2 0.01 0.05 0.00 -0.04 1.64 1.66 1ozoA10 LEU 58 HB3 -0.00 0.10 0.19 -0.04 1.64 1.89 1ozoA10 LEU 58 HG -0.00 -0.16 -0.10 -0.04 1.64 1.33 1ozoA10 LEU 58 HD13 0.01 0.06 0.09 -0.04 0.93 1.05 1ozoA10 LEU 58 HD23 -0.01 0.04 0.13 -0.04 0.89 1.01 1ozoA10 LYS 59 H -0.04 0.72 0.23 -0.55 8.42 8.78 1ozoA10 LYS 59 HA -0.05 0.07 0.12 -0.75 4.32 3.70 1ozoA10 LYS 59 HB2 -0.04 -0.05 0.16 -0.04 1.87 1.90 1ozoA10 LYS 59 HB3 -0.04 0.06 -0.04 -0.04 1.79 1.72 1ozoA10 LYS 59 HG2 -0.02 0.03 0.06 -0.04 1.46 1.48 1ozoA10 LYS 59 HG3 -0.02 0.08 0.15 -0.04 1.46 1.63 1ozoA10 LYS 59 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.58 1ozoA10 LYS 59 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 1ozoA10 LYS 59 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 1ozoA10 LYS 59 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1ozoA10 ASP 60 H -0.13 0.14 -0.07 -0.55 8.40 7.79 1ozoA10 ASP 60 HA -0.20 0.07 0.33 -0.75 4.63 4.07 1ozoA10 ASP 60 HB2 -0.36 0.08 0.04 -0.04 2.71 2.42 1ozoA10 ASP 60 HB3 -0.42 0.01 0.03 -0.04 2.70 2.28 1ozoA10 LEU 61 H -0.44 0.34 -0.30 -0.55 8.37 7.43 1ozoA10 LEU 61 HA -0.54 0.16 0.71 -0.75 4.35 3.92 1ozoA10 LEU 61 HB2 -0.07 -0.20 -0.21 -0.04 1.64 1.13 1ozoA10 LEU 61 HB3 -0.20 0.09 0.02 -0.04 1.64 1.51 1ozoA10 LEU 61 HG -0.11 0.08 -0.08 -0.04 1.64 1.50 1ozoA10 LEU 61 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.86 1ozoA10 LEU 61 HD23 -0.32 -0.03 -0.16 -0.04 0.89 0.35 1ozoA10 ASP 62 H -0.14 0.72 -0.13 -0.55 8.40 8.31 1ozoA10 ASP 62 HA -0.03 -0.13 0.24 -0.75 4.63 3.96 1ozoA10 ASP 62 HB2 -0.05 0.07 -0.45 -0.04 2.71 2.24 1ozoA10 ASP 62 HB3 -0.03 0.36 -0.28 -0.04 2.70 2.70 1ozoA10 ALA 63 H -0.10 0.32 -0.76 -0.55 8.40 7.31 1ozoA10 ALA 63 HA -0.02 0.05 0.41 -0.75 4.34 4.03 1ozoA10 ALA 63 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 1ozoA10 ASN 64 H -0.02 0.45 -0.27 -0.55 8.53 8.15 1ozoA10 ASN 64 HA -0.00 0.13 0.62 -0.75 4.76 4.75 1ozoA10 ASN 64 HB2 0.01 0.04 0.08 -0.04 2.88 2.97 1ozoA10 ASN 64 HB3 -0.02 -0.08 0.07 -0.04 2.79 2.71 1ozoA10 ASN 64 HD21 -0.05 -0.05 -0.17 -0.04 7.03 6.72 1ozoA10 ASN 64 HD22 -0.07 -0.02 -0.01 -0.04 7.74 7.60 1ozoA10 GLY 65 H -0.01 0.43 -0.35 -0.55 8.43 7.95 1ozoA10 GLY 65 HA2 -0.00 0.16 0.70 -0.51 4.01 4.35 1ozoA10 GLY 65 HA3 -0.00 -0.18 0.23 -0.51 4.01 3.55 1ozoA10 ASP 66 H -0.00 -0.10 -0.01 -0.55 8.40 7.74 1ozoA10 ASP 66 HA -0.00 0.21 0.48 -0.75 4.63 4.57 1ozoA10 ASP 66 HB2 0.00 0.22 -0.06 -0.04 2.71 2.83 1ozoA10 ASP 66 HB3 0.01 -0.12 0.04 -0.04 2.70 2.58 1ozoA10 ALA 67 H 0.00 0.20 0.06 -0.55 8.40 8.12 1ozoA10 ALA 67 HA -0.00 0.09 0.42 -0.75 4.34 4.10 1ozoA10 ALA 67 HB3 0.00 0.05 0.09 -0.04 1.41 1.50 1ozoA10 GLN 68 H 0.01 0.08 -0.12 -0.55 8.47 7.90 1ozoA10 GLN 68 HA 0.03 0.14 0.34 -0.75 4.36 4.11 1ozoA10 GLN 68 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.10 1ozoA10 GLN 68 HB3 0.04 -0.01 -0.18 -0.04 2.02 1.83 1ozoA10 GLN 68 HG2 0.02 0.02 0.06 -0.04 2.40 2.45 1ozoA10 GLN 68 HG3 0.01 0.04 -0.19 -0.04 2.39 2.22 1ozoA10 GLN 68 HE21 0.03 -0.18 -0.37 -0.04 6.97 6.41 1ozoA10 GLN 68 HE22 0.02 0.46 0.01 -0.04 7.69 8.13 1ozoA10 VAL 69 H 0.06 0.40 -0.23 -0.55 8.24 7.92 1ozoA10 VAL 69 HA 0.06 -0.01 0.23 -0.75 4.13 3.66 1ozoA10 VAL 69 HB 0.15 0.01 0.17 -0.04 2.12 2.42 1ozoA10 VAL 69 HG13 0.26 0.01 -0.17 -0.04 0.97 1.03 1ozoA10 VAL 69 HG23 0.04 0.05 0.02 -0.04 0.95 1.03 1ozoA10 ASP 70 H 0.06 0.13 0.18 -0.55 8.40 8.22 1ozoA10 ASP 70 HA 0.28 0.18 0.70 -0.75 4.63 5.03 1ozoA10 ASP 70 HB2 0.06 0.14 0.12 -0.04 2.71 2.99 1ozoA10 ASP 70 HB3 -0.04 0.02 0.12 -0.04 2.70 2.77 1ozoA10 PHE 71 H -0.00 0.25 0.13 -0.55 8.34 8.16 1ozoA10 PHE 71 HA -1.76 0.08 0.34 -0.75 4.62 2.53 1ozoA10 PHE 71 HB2 -0.53 0.06 0.10 -0.04 3.15 2.74 1ozoA10 PHE 71 HB3 -0.40 0.08 0.09 -0.04 3.06 2.79 1ozoA10 PHE 71 HD2 -0.04 -0.01 -0.08 -0.04 7.28 7.11 1ozoA10 PHE 71 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.35 1ozoA10 PHE 71 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 1ozoA10 SER 72 H -0.90 0.06 -0.22 -0.55 8.46 6.85 1ozoA10 SER 72 HA -0.45 0.13 0.44 -0.75 4.49 3.86 1ozoA10 SER 72 HB2 -0.29 0.11 0.01 -0.04 3.95 3.74 1ozoA10 SER 72 HB3 -0.79 0.07 0.08 -0.04 3.93 3.25 1ozoA10 GLU 73 H -0.19 0.03 -0.15 -0.55 8.60 7.74 1ozoA10 GLU 73 HA 0.02 0.12 0.33 -0.75 4.29 4.01 1ozoA10 GLU 73 HB2 0.01 0.01 -0.03 -0.04 2.09 2.05 1ozoA10 GLU 73 HB3 -0.01 0.20 -0.14 -0.04 1.99 2.00 1ozoA10 GLU 73 HG2 -0.07 0.09 0.00 -0.04 2.34 2.33 1ozoA10 GLU 73 HG3 -0.10 -0.16 0.01 -0.04 2.34 2.05 1ozoA10 PHE 74 H 0.04 0.50 -0.24 -0.55 8.34 8.10 1ozoA10 PHE 74 HA 0.03 0.03 0.43 -0.75 4.62 4.36 1ozoA10 PHE 74 HB2 0.04 -0.02 -0.01 -0.04 3.15 3.12 1ozoA10 PHE 74 HB3 -0.45 0.04 0.12 -0.04 3.06 2.72 1ozoA10 PHE 74 HD2 0.02 0.05 -0.00 -0.04 7.28 7.31 1ozoA10 PHE 74 HE2 0.10 0.01 -0.24 -0.04 7.38 7.21 1ozoA10 PHE 74 HZ 0.12 0.06 -0.07 -0.04 7.32 7.39 1ozoA10 ILE 75 H 0.09 0.71 -0.02 -0.55 8.25 8.47 1ozoA10 ILE 75 HA -0.37 -0.03 0.19 -0.75 4.18 3.21 1ozoA10 ILE 75 HB 0.18 0.00 0.13 -0.04 1.89 2.16 1ozoA10 ILE 75 HG12 0.06 0.01 0.02 -0.04 1.49 1.53 1ozoA10 ILE 75 HG13 -0.03 0.01 -0.08 -0.04 1.21 1.07 1ozoA10 ILE 75 HG23 0.03 0.03 0.10 -0.04 0.93 1.05 1ozoA10 ILE 75 HD13 -0.03 -0.01 0.05 -0.04 0.88 0.86 1ozoA10 VAL 76 H -0.04 0.66 -0.14 -0.55 8.24 8.16 1ozoA10 VAL 76 HA -0.08 0.01 0.41 -0.75 4.13 3.72 1ozoA10 VAL 76 HB 0.07 0.08 0.12 -0.04 2.12 2.35 1ozoA10 VAL 76 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.75 1ozoA10 VAL 76 HG23 -0.04 -0.01 -0.01 -0.04 0.95 0.85 1ozoA10 PHE 77 H 0.16 0.51 -0.03 -0.55 8.34 8.43 1ozoA10 PHE 77 HA -0.06 0.07 0.51 -0.75 4.62 4.38 1ozoA10 PHE 77 HB2 -0.06 0.19 0.17 -0.04 3.15 3.41 1ozoA10 PHE 77 HB3 -0.05 -0.06 0.00 -0.04 3.06 2.91 1ozoA10 PHE 77 HD2 -0.02 -0.01 -0.00 -0.04 7.28 7.22 1ozoA10 PHE 77 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 1ozoA10 PHE 77 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 1ozoA10 VAL 78 H -0.18 0.77 -0.05 -0.55 8.24 8.23 1ozoA10 VAL 78 HA -0.18 -0.04 0.52 -0.75 4.13 3.67 1ozoA10 VAL 78 HB -0.47 0.15 0.11 -0.04 2.12 1.87 1ozoA10 VAL 78 HG13 -0.24 -0.01 -0.08 -0.04 0.97 0.60 1ozoA10 VAL 78 HG23 -1.15 -0.01 -0.05 -0.04 0.95 -0.30 1ozoA10 ALA 79 H -0.14 0.55 -0.22 -0.55 8.40 8.05 1ozoA10 ALA 79 HA -0.07 0.00 0.42 -0.75 4.34 3.94 1ozoA10 ALA 79 HB3 -0.09 0.04 0.13 -0.04 1.41 1.45 1ozoA10 ALA 80 H -0.13 0.35 -0.58 -0.55 8.40 7.49 1ozoA10 ALA 80 HA -0.08 0.13 0.80 -0.75 4.34 4.42 1ozoA10 ALA 80 HB3 -0.21 0.02 0.13 -0.04 1.41 1.31 1ozoA10 ILE 81 H -0.03 0.60 0.17 -0.55 8.25 8.45 1ozoA10 ILE 81 HA 0.11 -0.06 0.50 -0.75 4.18 3.97 1ozoA10 ILE 81 HB -0.07 0.16 0.27 -0.04 1.89 2.20 1ozoA10 ILE 81 HG12 -0.03 0.13 -0.12 -0.04 1.49 1.42 1ozoA10 ILE 81 HG13 -0.17 -0.04 -0.01 -0.04 1.21 0.95 1ozoA10 ILE 81 HG23 -0.14 -0.01 -0.04 -0.04 0.93 0.70 1ozoA10 ILE 81 HD13 0.08 -0.03 -0.03 -0.04 0.88 0.86 1ozoA10 THR 82 H -0.01 0.56 -0.07 -0.55 8.28 8.21 1ozoA10 THR 82 HA 0.09 0.03 0.33 -0.75 4.39 4.09 1ozoA10 THR 82 HB 0.00 -0.00 0.05 -0.04 4.32 4.33 1ozoA10 THR 82 HG23 -0.03 -0.02 -0.18 -0.04 1.22 0.95 1ozoA10 SER 83 H 0.04 0.32 -0.78 -0.55 8.46 7.49 1ozoA10 SER 83 HA 0.04 0.13 0.77 -0.75 4.49 4.68 1ozoA10 SER 83 HB2 0.01 0.11 0.17 -0.04 3.95 4.20 1ozoA10 SER 83 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 1ozoA10 ALA 84 H 0.08 0.62 0.24 -0.55 8.40 8.80 1ozoA10 ALA 84 HA 0.09 0.08 0.42 -0.75 4.34 4.17 1ozoA10 ALA 84 HB3 0.21 -0.01 0.13 -0.04 1.41 1.71 1ozoA10 SER 85 H 0.21 0.71 0.05 -0.55 8.46 8.89 1ozoA10 SER 85 HA 0.26 -0.14 0.55 -0.75 4.49 4.40 1ozoA10 SER 85 HB2 0.20 0.15 -0.03 -0.04 3.95 4.22 1ozoA10 SER 85 HB3 0.45 -0.09 0.12 -0.04 3.93 4.37 1ozoA10 HIS 86 H 0.17 0.44 -0.63 -0.55 8.41 7.84 1ozoA10 HIS 86 HA 0.05 0.12 0.52 -0.75 4.63 4.56 1ozoA10 HIS 86 HB2 0.02 0.01 -0.22 -0.04 3.26 3.03 1ozoA10 HIS 86 HB3 -0.03 0.07 0.07 -0.04 3.20 3.27 1ozoA10 HIS 86 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 1ozoA10 HIS 86 HE1 -0.10 -0.02 0.01 -0.04 7.75 7.60 1ozoA10 LYS 87 H 0.08 0.30 -0.06 -0.55 8.42 8.19 1ozoA10 LYS 87 HA -0.01 0.11 0.53 -0.75 4.32 4.19 1ozoA10 LYS 87 HB2 0.06 0.04 0.03 -0.04 1.87 1.97 1ozoA10 LYS 87 HB3 0.06 -0.02 0.14 -0.04 1.79 1.93 1ozoA10 LYS 87 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 1ozoA10 LYS 87 HG3 0.05 0.14 0.09 -0.04 1.46 1.69 1ozoA10 LYS 87 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 1ozoA10 LYS 87 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 1ozoA10 LYS 87 HE2 0.02 -0.08 0.03 -0.04 2.99 2.92 1ozoA10 LYS 87 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 1ozoA10 TYR 88 H 0.03 0.06 -1.13 -0.55 8.29 6.70 1ozoA10 TYR 88 HA 0.09 0.08 0.08 -0.75 4.56 4.06 1ozoA10 TYR 88 HB2 0.04 0.17 0.35 -0.04 3.06 3.58 1ozoA10 TYR 88 HB3 0.05 -0.04 0.16 -0.04 2.98 3.11 1ozoA10 TYR 88 HD2 0.05 0.08 -0.02 -0.04 7.15 7.23 1ozoA10 TYR 88 HE2 0.05 -0.03 -0.01 -0.04 6.85 6.82 1ozoA10 PHE 89 H 0.13 0.16 -0.19 -0.55 8.34 7.89 1ozoA10 PHE 89 HA 0.01 0.19 -0.05 -0.75 4.62 4.01 1ozoA10 PHE 89 HB2 -0.13 0.12 -0.08 -0.04 3.15 3.01 1ozoA10 PHE 89 HB3 -0.02 0.14 0.03 -0.04 3.06 3.16 1ozoA10 PHE 89 HD2 0.00 0.14 -0.01 -0.04 7.28 7.37 1ozoA10 PHE 89 HE2 0.04 0.02 -0.01 -0.04 7.38 7.40 1ozoA10 PHE 89 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.30 1ozoA10 GLU 90 H -1.25 0.12 -0.02 -0.55 8.60 6.91 1ozoA10 GLU 90 HA -0.41 0.02 0.42 -0.75 4.29 3.57 1ozoA10 GLU 90 HB2 -0.26 -0.01 0.05 -0.04 2.09 1.83 1ozoA10 GLU 90 HB3 -0.08 0.14 0.28 -0.04 1.99 2.29 1ozoA10 GLU 90 HG2 -0.05 0.03 0.02 -0.04 2.34 2.29 1ozoA10 GLU 90 HG3 -0.09 0.06 -0.10 -0.04 2.34 2.17 1ozoA10 LYS 91 H -0.05 0.53 0.14 -0.55 8.42 8.48 1ozoA10 LYS 91 HA -0.03 0.02 0.36 -0.75 4.32 3.92 1ozoA10 LYS 91 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 1ozoA10 LYS 91 HB3 0.07 0.13 -0.19 -0.04 1.79 1.76 1ozoA10 LYS 91 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.37 1ozoA10 LYS 91 HG3 0.06 0.03 -0.04 -0.04 1.46 1.47 1ozoA10 LYS 91 HD2 0.10 0.05 -0.08 -0.04 1.69 1.72 1ozoA10 LYS 91 HD3 0.09 -0.01 -0.54 -0.04 1.68 1.18 1ozoA10 LYS 91 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.86 1ozoA10 LYS 91 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 1ozoA10 THR 92 H -0.01 0.06 -0.99 -0.55 8.28 6.80 1ozoA10 THR 92 HA -0.06 0.22 0.24 -0.75 4.39 4.03 1ozoA10 THR 92 HB 0.07 -0.21 -0.43 -0.04 4.32 3.70 1ozoA10 THR 92 HG23 0.02 -0.10 -0.19 -0.04 1.22 0.91 1ozoA10 GLY 93 H -0.20 0.79 -0.36 -0.55 8.43 8.12 1ozoA10 GLY 93 HA2 -0.07 0.15 0.77 -0.51 4.01 4.35 1ozoA10 GLY 93 HA3 -0.31 -0.07 0.34 -0.51 4.01 3.45 1ozoA10 LEU 94 H -0.04 0.54 -0.64 -0.55 8.37 7.68 1ozoA10 LEU 94 HA -0.19 -0.03 0.10 -0.75 4.35 3.47 1ozoA10 LEU 94 HB2 -2.20 -0.02 0.12 -0.04 1.64 -0.50 1ozoA10 LEU 94 HB3 -0.63 0.07 0.17 -0.04 1.64 1.20 1ozoA10 LEU 94 HG -0.24 0.02 -0.31 -0.04 1.64 1.08 1ozoA10 LEU 94 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 1ozoA10 LEU 94 HD23 -0.32 -0.02 -0.02 -0.04 0.89 0.49 1ozoA10 LYS 95 H -0.21 0.15 -0.48 -0.55 8.42 7.33 1ozoA10 LYS 95 HA -0.08 0.08 0.04 -0.75 4.32 3.61 1ozoA10 LYS 95 HB2 -0.07 0.18 0.05 -0.04 1.87 1.99 1ozoA10 LYS 95 HB3 -0.07 0.01 0.01 -0.04 1.79 1.69 1ozoA10 LYS 95 HG2 -0.11 0.02 -0.04 -0.04 1.46 1.29 1ozoA10 LYS 95 HG3 -0.18 -0.06 -0.10 -0.04 1.46 1.07 1ozoA10 LYS 95 HD2 -0.18 -0.31 -0.37 -0.04 1.69 0.80 1ozoA10 LYS 95 HD3 -0.11 0.22 -0.12 -0.04 1.68 1.64 1ozoA10 LYS 95 HE2 -0.16 0.15 0.04 -0.04 2.99 2.98 1ozoA10 LYS 95 HE3 -0.12 -0.06 -0.02 -0.04 2.99 2.75