============================================================================= 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 37.759 49.128 38.566 -99.200 -91.000 TYR 18 0.840 36.250 43.091 31.368 -99.200 -91.000 PHE 44 1.000 48.159 37.100 37.102 -99.200 -91.000 PHE 71 1.000 39.472 55.164 40.718 -99.200 -91.000 PHE 74 1.000 41.826 45.903 37.383 -99.200 -91.000 PHE 77 1.000 47.853 44.378 45.087 -99.200 -91.000 HIS 86 0.900 59.163 40.682 37.939 -99.200 -91.000 TYR 88 0.840 58.246 30.086 33.651 -99.200 -91.000 PHE 89 1.000 53.037 35.556 29.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ozoA1 MET 1 HA -0.00 -0.13 0.06 -0.75 4.52 3.70 1ozoA1 MET 1 HB2 -0.00 0.01 0.01 -0.04 2.15 2.12 1ozoA1 MET 1 HB3 -0.00 0.01 0.09 -0.04 2.03 2.08 1ozoA1 MET 1 HG2 -0.00 0.02 -0.17 -0.04 2.63 2.43 1ozoA1 MET 1 HG3 -0.00 0.07 -0.40 -0.04 2.56 2.19 1ozoA1 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 1ozoA1 THR 2 H -0.00 0.06 0.05 -0.55 8.28 7.84 1ozoA1 THR 2 HA -0.00 0.22 0.62 -0.75 4.39 4.47 1ozoA1 THR 2 HB -0.00 0.03 0.20 -0.04 4.32 4.51 1ozoA1 THR 2 HG23 -0.00 0.05 0.06 -0.04 1.22 1.28 1ozoA1 GLU 3 H -0.00 0.16 0.13 -0.55 8.60 8.34 1ozoA1 GLU 3 HA -0.00 0.15 0.41 -0.75 4.29 4.09 1ozoA1 GLU 3 HB2 -0.00 0.07 0.15 -0.04 2.09 2.26 1ozoA1 GLU 3 HB3 -0.01 -0.06 0.16 -0.04 1.99 2.05 1ozoA1 GLU 3 HG2 -0.01 -0.00 -0.14 -0.04 2.34 2.15 1ozoA1 GLU 3 HG3 -0.00 0.04 0.04 -0.04 2.34 2.37 1ozoA1 LEU 4 H -0.01 0.11 -0.02 -0.55 8.37 7.91 1ozoA1 LEU 4 HA -0.01 0.12 0.46 -0.75 4.35 4.17 1ozoA1 LEU 4 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 1ozoA1 LEU 4 HB3 -0.01 0.05 0.11 -0.04 1.64 1.75 1ozoA1 LEU 4 HG -0.01 -0.15 0.07 -0.04 1.64 1.51 1ozoA1 LEU 4 HD13 -0.01 0.04 -0.10 -0.04 0.93 0.82 1ozoA1 LEU 4 HD23 -0.01 0.03 0.02 -0.04 0.89 0.89 1ozoA1 GLU 5 H -0.01 0.01 -0.32 -0.55 8.60 7.73 1ozoA1 GLU 5 HA -0.00 0.06 0.26 -0.75 4.29 3.86 1ozoA1 GLU 5 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 1ozoA1 GLU 5 HB3 -0.00 0.13 0.05 -0.04 1.99 2.13 1ozoA1 GLU 5 HG2 -0.00 0.06 0.02 -0.04 2.34 2.37 1ozoA1 GLU 5 HG3 -0.01 -0.10 0.04 -0.04 2.34 2.24 1ozoA1 ALA 6 H -0.00 0.52 -0.38 -0.55 8.40 7.99 1ozoA1 ALA 6 HA 0.00 0.04 0.55 -0.75 4.34 4.19 1ozoA1 ALA 6 HB3 0.00 0.05 0.02 -0.04 1.41 1.44 1ozoA1 ALA 7 H 0.00 0.57 0.01 -0.55 8.40 8.44 1ozoA1 ALA 7 HA 0.01 0.04 0.53 -0.75 4.34 4.17 1ozoA1 ALA 7 HB3 -0.01 0.03 0.13 -0.04 1.41 1.53 1ozoA1 MET 8 H 0.00 0.58 -0.08 -0.55 8.47 8.43 1ozoA1 MET 8 HA 0.02 -0.01 0.52 -0.75 4.52 4.29 1ozoA1 MET 8 HB2 0.00 0.10 0.11 -0.04 2.15 2.32 1ozoA1 MET 8 HB3 0.02 -0.02 0.01 -0.04 2.03 1.99 1ozoA1 MET 8 HG2 -0.01 -0.02 0.04 -0.04 2.63 2.60 1ozoA1 MET 8 HG3 -0.01 0.00 0.03 -0.04 2.56 2.54 1ozoA1 MET 8 HE3 -0.01 0.02 -0.17 -0.04 2.10 1.90 1ozoA1 GLY 9 H 0.01 0.44 -0.31 -0.55 8.43 8.02 1ozoA1 GLY 9 HA2 0.01 -0.02 0.49 -0.51 4.01 3.98 1ozoA1 GLY 9 HA3 0.01 0.12 0.37 -0.51 4.01 4.00 1ozoA1 MET 10 H 0.03 0.59 -0.18 -0.55 8.47 8.36 1ozoA1 MET 10 HA 0.04 0.03 0.57 -0.75 4.52 4.41 1ozoA1 MET 10 HB2 0.05 0.03 0.02 -0.04 2.15 2.21 1ozoA1 MET 10 HB3 0.04 -0.05 0.13 -0.04 2.03 2.11 1ozoA1 MET 10 HG2 0.02 -0.02 0.03 -0.04 2.63 2.62 1ozoA1 MET 10 HG3 0.02 0.11 0.22 -0.04 2.56 2.87 1ozoA1 MET 10 HE3 0.01 -0.02 -0.11 -0.04 2.10 1.94 1ozoA1 ILE 11 H 0.07 0.41 -0.18 -0.55 8.25 7.99 1ozoA1 ILE 11 HA 0.19 0.06 0.70 -0.75 4.18 4.39 1ozoA1 ILE 11 HB 0.07 0.06 0.23 -0.04 1.89 2.21 1ozoA1 ILE 11 HG12 0.04 -0.01 0.01 -0.04 1.49 1.49 1ozoA1 ILE 11 HG13 0.05 0.09 -0.04 -0.04 1.21 1.26 1ozoA1 ILE 11 HG23 0.10 -0.02 -0.08 -0.04 0.93 0.89 1ozoA1 ILE 11 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 1ozoA1 ILE 12 H 0.11 0.81 0.12 -0.55 8.25 8.74 1ozoA1 ILE 12 HA 0.19 -0.05 0.54 -0.75 4.18 4.11 1ozoA1 ILE 12 HB 0.03 0.18 0.17 -0.04 1.89 2.23 1ozoA1 ILE 12 HG12 0.07 0.05 0.05 -0.04 1.49 1.62 1ozoA1 ILE 12 HG13 0.02 -0.00 -0.04 -0.04 1.21 1.15 1ozoA1 ILE 12 HG23 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1ozoA1 ILE 12 HD13 0.09 -0.02 -0.00 -0.04 0.88 0.90 1ozoA1 ASP 13 H 0.08 0.53 -0.25 -0.55 8.40 8.21 1ozoA1 ASP 13 HA 0.04 0.04 0.47 -0.75 4.63 4.43 1ozoA1 ASP 13 HB2 0.03 0.17 0.16 -0.04 2.71 3.03 1ozoA1 ASP 13 HB3 0.05 0.08 0.17 -0.04 2.70 2.96 1ozoA1 VAL 14 H 0.14 0.77 -0.08 -0.55 8.24 8.52 1ozoA1 VAL 14 HA 0.16 0.01 0.39 -0.75 4.13 3.92 1ozoA1 VAL 14 HB 0.29 0.08 0.28 -0.04 2.12 2.73 1ozoA1 VAL 14 HG13 0.31 -0.03 -0.06 -0.04 0.97 1.15 1ozoA1 VAL 14 HG23 0.17 0.03 0.10 -0.04 0.95 1.21 1ozoA1 PHE 15 H 0.31 0.76 -0.18 -0.55 8.34 8.68 1ozoA1 PHE 15 HA -0.28 -0.07 0.41 -0.75 4.62 3.92 1ozoA1 PHE 15 HB2 -0.01 0.06 0.12 -0.04 3.15 3.28 1ozoA1 PHE 15 HB3 0.06 0.18 0.14 -0.04 3.06 3.39 1ozoA1 PHE 15 HD2 -0.61 0.08 -0.12 -0.04 7.28 6.59 1ozoA1 PHE 15 HE2 0.01 0.08 -0.12 -0.04 7.38 7.31 1ozoA1 PHE 15 HZ 0.04 0.05 0.06 -0.04 7.32 7.43 1ozoA1 SER 16 H 0.15 0.55 -0.33 -0.55 8.46 8.28 1ozoA1 SER 16 HA -0.02 -0.10 0.31 -0.75 4.49 3.93 1ozoA1 SER 16 HB2 0.02 0.10 0.11 -0.04 3.95 4.13 1ozoA1 SER 16 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.87 1ozoA1 ARG 17 H -0.05 0.39 -0.42 -0.55 8.46 7.83 1ozoA1 ARG 17 HA -0.19 0.15 0.76 -0.75 4.34 4.31 1ozoA1 ARG 17 HB2 -0.47 0.01 0.09 -0.04 1.90 1.49 1ozoA1 ARG 17 HB3 -0.40 -0.04 0.05 -0.04 1.80 1.37 1ozoA1 ARG 17 HG2 -0.09 0.01 -0.16 -0.04 1.67 1.39 1ozoA1 ARG 17 HG3 -0.02 0.08 -0.20 -0.04 1.67 1.49 1ozoA1 ARG 17 HD2 -0.10 -0.01 -0.04 -0.04 3.22 3.03 1ozoA1 ARG 17 HD3 -0.02 -0.03 -0.13 -0.04 3.22 3.00 1ozoA1 TYR 18 H -0.08 0.49 0.08 -0.55 8.29 8.23 1ozoA1 TYR 18 HA -0.13 0.18 0.55 -0.75 4.56 4.40 1ozoA1 TYR 18 HB2 -0.27 0.02 0.10 -0.04 3.06 2.88 1ozoA1 TYR 18 HB3 -0.18 -0.07 -0.03 -0.04 2.98 2.65 1ozoA1 TYR 18 HD2 -0.07 0.09 -0.04 -0.04 7.15 7.09 1ozoA1 TYR 18 HE2 -0.00 0.03 -0.10 -0.04 6.85 6.74 1ozoA1 SER 19 H -0.47 0.55 0.17 -0.55 8.46 8.15 1ozoA1 SER 19 HA -0.25 0.10 0.54 -0.75 4.49 4.13 1ozoA1 SER 19 HB2 -0.31 -0.13 -0.22 -0.04 3.95 3.24 1ozoA1 SER 19 HB3 -1.22 -0.09 -0.19 -0.04 3.93 2.39 1ozoA1 GLY 20 H -0.20 0.07 -0.84 -0.55 8.43 6.91 1ozoA1 GLY 20 HA2 -0.13 0.20 -0.14 -0.51 4.01 3.44 1ozoA1 GLY 20 HA3 -0.10 0.09 -0.21 -0.51 4.01 3.27 1ozoA1 SER 21 H -0.08 0.15 -1.00 -0.55 8.46 6.99 1ozoA1 SER 21 HA -0.01 -0.05 0.35 -0.75 4.49 4.03 1ozoA1 SER 21 HB2 -0.03 -0.02 0.00 -0.04 3.95 3.86 1ozoA1 SER 21 HB3 -0.01 -0.09 0.06 -0.04 3.93 3.85 1ozoA1 GLU 22 H -0.03 0.41 0.05 -0.55 8.60 8.48 1ozoA1 GLU 22 HA -0.01 0.00 0.44 -0.75 4.29 3.97 1ozoA1 GLU 22 HB2 -0.01 0.05 -0.02 -0.04 2.09 2.08 1ozoA1 GLU 22 HB3 -0.00 -0.21 -0.04 -0.04 1.99 1.69 1ozoA1 GLU 22 HG2 0.02 0.21 -0.25 -0.04 2.34 2.28 1ozoA1 GLU 22 HG3 0.01 0.04 -0.11 -0.04 2.34 2.23 1ozoA1 GLY 23 H -0.03 0.46 0.36 -0.55 8.43 8.67 1ozoA1 GLY 23 HA2 -0.03 0.13 0.64 -0.51 4.01 4.23 1ozoA1 GLY 23 HA3 -0.05 0.12 0.40 -0.51 4.01 3.97 1ozoA1 SER 24 H -0.01 -0.12 0.31 -0.55 8.46 8.10 1ozoA1 SER 24 HA -0.01 0.09 0.65 -0.75 4.49 4.46 1ozoA1 SER 24 HB2 -0.02 0.15 -0.39 -0.04 3.95 3.65 1ozoA1 SER 24 HB3 0.01 -0.11 -0.23 -0.04 3.93 3.56 1ozoA1 THR 25 H 0.00 -0.10 0.28 -0.55 8.28 7.91 1ozoA1 THR 25 HA 0.02 0.12 0.35 -0.75 4.39 4.13 1ozoA1 THR 25 HB 0.02 0.16 0.15 -0.04 4.32 4.61 1ozoA1 THR 25 HG23 0.03 0.03 -0.38 -0.04 1.22 0.86 1ozoA1 GLN 26 H 0.06 0.20 0.06 -0.55 8.47 8.24 1ozoA1 GLN 26 HA 0.05 0.15 0.82 -0.75 4.36 4.62 1ozoA1 GLN 26 HB2 0.17 0.06 0.20 -0.04 2.15 2.54 1ozoA1 GLN 26 HB3 0.07 0.16 0.25 -0.04 2.02 2.46 1ozoA1 GLN 26 HG2 0.09 -0.08 0.15 -0.04 2.40 2.53 1ozoA1 GLN 26 HG3 0.19 -0.07 0.17 -0.04 2.39 2.64 1ozoA1 GLN 26 HE21 0.05 -0.08 0.05 -0.04 6.97 6.95 1ozoA1 GLN 26 HE22 0.05 0.02 0.03 -0.04 7.69 7.75 1ozoA1 THR 27 H 0.03 0.45 -0.23 -0.55 8.28 7.98 1ozoA1 THR 27 HA 0.38 0.19 0.59 -0.75 4.39 4.79 1ozoA1 THR 27 HB 0.10 -0.05 -0.94 -0.04 4.32 3.39 1ozoA1 THR 27 HG23 0.09 -0.02 -0.52 -0.04 1.22 0.73 1ozoA1 LEU 28 H 0.16 0.76 0.14 -0.55 8.37 8.88 1ozoA1 LEU 28 HA -0.11 0.13 0.78 -0.75 4.35 4.40 1ozoA1 LEU 28 HB2 0.06 0.02 0.19 -0.04 1.64 1.87 1ozoA1 LEU 28 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1ozoA1 LEU 28 HG -0.18 -0.03 -0.07 -0.04 1.64 1.32 1ozoA1 LEU 28 HD13 -0.68 0.02 -0.14 -0.04 0.93 0.09 1ozoA1 LEU 28 HD23 -0.24 0.01 -0.02 -0.04 0.89 0.61 1ozoA1 THR 29 H -0.03 0.31 0.06 -0.55 8.28 8.08 1ozoA1 THR 29 HA 0.00 0.27 0.93 -0.75 4.39 4.83 1ozoA1 THR 29 HB -0.00 0.10 0.15 -0.04 4.32 4.53 1ozoA1 THR 29 HG23 -0.01 0.00 0.06 -0.04 1.22 1.23 1ozoA1 LYS 30 H -0.00 0.33 0.17 -0.55 8.42 8.36 1ozoA1 LYS 30 HA -0.00 0.10 0.32 -0.75 4.32 3.99 1ozoA1 LYS 30 HB2 -0.00 0.10 0.16 -0.04 1.87 2.09 1ozoA1 LYS 30 HB3 -0.00 -0.00 0.08 -0.04 1.79 1.82 1ozoA1 LYS 30 HG2 0.00 -0.02 -0.19 -0.04 1.46 1.21 1ozoA1 LYS 30 HG3 0.00 0.00 -0.19 -0.04 1.46 1.23 1ozoA1 LYS 30 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 1ozoA1 LYS 30 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 1ozoA1 LYS 30 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 1ozoA1 LYS 30 HE3 0.00 -0.19 -0.15 -0.04 2.99 2.60 1ozoA1 GLY 31 H -0.01 0.07 -0.32 -0.55 8.43 7.62 1ozoA1 GLY 31 HA2 -0.00 0.09 0.39 -0.51 4.01 3.98 1ozoA1 GLY 31 HA3 -0.00 0.08 0.24 -0.51 4.01 3.81 1ozoA1 GLU 32 H -0.02 0.29 -0.31 -0.55 8.60 8.01 1ozoA1 GLU 32 HA -0.01 0.18 0.75 -0.75 4.29 4.46 1ozoA1 GLU 32 HB2 -0.03 0.10 0.15 -0.04 2.09 2.27 1ozoA1 GLU 32 HB3 -0.05 -0.11 0.25 -0.04 1.99 2.04 1ozoA1 GLU 32 HG2 -0.08 0.15 -0.03 -0.04 2.34 2.33 1ozoA1 GLU 32 HG3 -0.09 -0.12 -0.24 -0.04 2.34 1.85 1ozoA1 LEU 33 H -0.04 0.53 0.05 -0.55 8.37 8.36 1ozoA1 LEU 33 HA -0.09 0.01 0.24 -0.75 4.35 3.76 1ozoA1 LEU 33 HB2 -0.01 0.01 -0.07 -0.04 1.64 1.53 1ozoA1 LEU 33 HB3 -0.01 0.09 0.03 -0.04 1.64 1.71 1ozoA1 LEU 33 HG 0.03 -0.02 -0.04 -0.04 1.64 1.57 1ozoA1 LEU 33 HD13 0.03 0.02 -0.28 -0.04 0.93 0.66 1ozoA1 LEU 33 HD23 0.00 -0.01 -0.21 -0.04 0.89 0.64 1ozoA1 LYS 34 H -0.02 0.26 -0.52 -0.55 8.42 7.58 1ozoA1 LYS 34 HA -0.01 -0.02 0.44 -0.75 4.32 3.98 1ozoA1 LYS 34 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 1ozoA1 LYS 34 HB3 -0.00 0.04 0.09 -0.04 1.79 1.87 1ozoA1 LYS 34 HG2 -0.01 0.11 -0.07 -0.04 1.46 1.45 1ozoA1 LYS 34 HG3 0.00 0.00 -0.18 -0.04 1.46 1.24 1ozoA1 LYS 34 HD2 0.00 -0.10 0.00 -0.04 1.69 1.55 1ozoA1 LYS 34 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.67 1ozoA1 LYS 34 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1ozoA1 LYS 34 HE3 0.00 -0.06 0.03 -0.04 2.99 2.92 1ozoA1 VAL 35 H -0.03 0.69 -0.05 -0.55 8.24 8.29 1ozoA1 VAL 35 HA -0.00 0.08 0.37 -0.75 4.13 3.82 1ozoA1 VAL 35 HB 0.06 -0.00 0.10 -0.04 2.12 2.25 1ozoA1 VAL 35 HG13 0.02 0.03 0.08 -0.04 0.97 1.07 1ozoA1 VAL 35 HG23 0.15 0.04 -0.03 -0.04 0.95 1.07 1ozoA1 LEU 36 H -0.23 0.20 -0.20 -0.55 8.37 7.59 1ozoA1 LEU 36 HA -1.26 0.07 0.46 -0.75 4.35 2.86 1ozoA1 LEU 36 HB2 -1.15 -0.01 0.02 -0.04 1.64 0.46 1ozoA1 LEU 36 HB3 -0.35 0.17 0.05 -0.04 1.64 1.47 1ozoA1 LEU 36 HG -0.17 -0.01 -0.30 -0.04 1.64 1.11 1ozoA1 LEU 36 HD13 -0.29 -0.00 -0.06 -0.04 0.93 0.54 1ozoA1 LEU 36 HD23 -0.12 0.00 -0.04 -0.04 0.89 0.70 1ozoA1 MET 37 H -0.12 0.34 -0.30 -0.55 8.47 7.85 1ozoA1 MET 37 HA -0.01 0.00 0.14 -0.75 4.52 3.89 1ozoA1 MET 37 HB2 0.00 0.20 0.15 -0.04 2.15 2.46 1ozoA1 MET 37 HB3 0.05 -0.03 -0.11 -0.04 2.03 1.90 1ozoA1 MET 37 HG2 -0.02 0.10 0.02 -0.04 2.63 2.69 1ozoA1 MET 37 HG3 0.00 -0.08 -0.06 -0.04 2.56 2.38 1ozoA1 MET 37 HE3 0.09 -0.01 -0.21 -0.04 2.10 1.93 1ozoA1 GLU 38 H -0.01 0.34 -0.13 -0.55 8.60 8.26 1ozoA1 GLU 38 HA 0.04 -0.00 0.26 -0.75 4.29 3.83 1ozoA1 GLU 38 HB2 0.02 0.10 -0.03 -0.04 2.09 2.14 1ozoA1 GLU 38 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1ozoA1 GLU 38 HG2 0.03 -0.02 0.07 -0.04 2.34 2.37 1ozoA1 GLU 38 HG3 0.01 0.07 0.12 -0.04 2.34 2.50 1ozoA1 LYS 39 H -0.01 0.14 -0.83 -0.55 8.42 7.18 1ozoA1 LYS 39 HA 0.06 0.12 0.68 -0.75 4.32 4.41 1ozoA1 LYS 39 HB2 0.04 0.02 0.16 -0.04 1.87 2.05 1ozoA1 LYS 39 HB3 0.11 -0.02 0.05 -0.04 1.79 1.88 1ozoA1 LYS 39 HG2 0.01 0.08 -0.03 -0.04 1.46 1.48 1ozoA1 LYS 39 HG3 0.15 -0.01 0.03 -0.04 1.46 1.60 1ozoA1 LYS 39 HD2 0.07 -0.01 -0.06 -0.04 1.69 1.64 1ozoA1 LYS 39 HD3 0.05 -0.04 -0.41 -0.04 1.68 1.23 1ozoA1 LYS 39 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.01 1ozoA1 LYS 39 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.93 1ozoA1 GLU 40 H -0.02 0.61 0.22 -0.55 8.60 8.86 1ozoA1 GLU 40 HA 0.07 0.15 0.55 -0.75 4.29 4.30 1ozoA1 GLU 40 HB2 0.05 -0.03 0.01 -0.04 2.09 2.08 1ozoA1 GLU 40 HB3 0.10 -0.02 0.11 -0.04 1.99 2.13 1ozoA1 GLU 40 HG2 -0.13 0.13 0.13 -0.04 2.34 2.43 1ozoA1 GLU 40 HG3 0.15 -0.05 0.02 -0.04 2.34 2.42 1ozoA1 LEU 41 H 0.06 0.41 0.04 -0.55 8.37 8.33 1ozoA1 LEU 41 HA 0.19 0.16 0.72 -0.75 4.35 4.67 1ozoA1 LEU 41 HB2 0.06 -0.07 0.10 -0.04 1.64 1.68 1ozoA1 LEU 41 HB3 0.10 -0.11 0.16 -0.04 1.64 1.75 1ozoA1 LEU 41 HG 0.01 0.11 -0.48 -0.04 1.64 1.24 1ozoA1 LEU 41 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 1ozoA1 LEU 41 HD23 -0.40 -0.00 0.03 -0.04 0.89 0.48 1ozoA1 PRO 42 HA 0.12 -0.02 0.49 -0.51 4.44 4.52 1ozoA1 PRO 42 HB2 0.19 0.01 -0.04 -0.04 2.28 2.39 1ozoA1 PRO 42 HB3 0.12 0.00 0.05 -0.04 2.02 2.15 1ozoA1 PRO 42 HG2 0.10 0.07 -0.02 -0.04 2.03 2.14 1ozoA1 PRO 42 HG3 0.09 0.14 -0.04 -0.04 2.03 2.17 1ozoA1 PRO 42 HD2 0.11 0.13 -0.33 -0.04 3.68 3.55 1ozoA1 PRO 42 HD3 0.09 0.12 -0.49 -0.04 3.65 3.33 1ozoA1 GLY 43 H 0.07 0.14 0.09 -0.55 8.43 8.18 1ozoA1 GLY 43 HA2 -0.04 0.06 0.36 -0.51 4.01 3.88 1ozoA1 GLY 43 HA3 -0.06 0.21 0.58 -0.51 4.01 4.24 1ozoA1 PHE 44 H 0.11 0.56 -0.55 -0.55 8.34 7.91 1ozoA1 PHE 44 HA 0.06 0.10 0.57 -0.75 4.62 4.59 1ozoA1 PHE 44 HB2 0.05 0.23 0.06 -0.04 3.15 3.45 1ozoA1 PHE 44 HB3 0.05 -0.10 0.09 -0.04 3.06 3.06 1ozoA1 PHE 44 HD2 0.06 0.09 -0.03 -0.04 7.28 7.37 1ozoA1 PHE 44 HE2 0.06 0.02 0.00 -0.04 7.38 7.42 1ozoA1 PHE 44 HZ 0.05 0.05 0.10 -0.04 7.32 7.48 1ozoA1 LEU 45 H 0.10 0.09 -0.49 -0.55 8.37 7.52 1ozoA1 LEU 45 HA 0.07 -0.03 0.42 -0.75 4.35 4.06 1ozoA1 LEU 45 HB2 0.05 -0.00 -0.01 -0.04 1.64 1.64 1ozoA1 LEU 45 HB3 0.05 0.05 0.11 -0.04 1.64 1.81 1ozoA1 LEU 45 HG 0.12 0.04 -0.04 -0.04 1.64 1.72 1ozoA1 LEU 45 HD13 0.06 0.04 -0.04 -0.04 0.93 0.95 1ozoA1 LEU 45 HD23 0.08 0.01 -0.37 -0.04 0.89 0.57 1ozoA1 GLN 46 H 0.02 0.30 -0.60 -0.55 8.47 7.65 1ozoA1 GLN 46 HA -0.00 0.10 0.39 -0.75 4.36 4.10 1ozoA1 GLN 46 HB2 0.00 -0.02 0.05 -0.04 2.15 2.14 1ozoA1 GLN 46 HB3 -0.01 0.01 0.00 -0.04 2.02 1.99 1ozoA1 GLN 46 HG2 -0.03 -0.01 0.05 -0.04 2.40 2.37 1ozoA1 GLN 46 HG3 -0.04 0.06 0.08 -0.04 2.39 2.45 1ozoA1 GLN 46 HE21 -0.12 0.57 0.15 -0.04 6.97 7.53 1ozoA1 GLN 46 HE22 -0.08 -0.03 0.01 -0.04 7.69 7.54 1ozoA1 SER 47 H 0.04 0.09 -0.28 -0.55 8.46 7.77 1ozoA1 SER 47 HA 0.02 0.23 0.70 -0.75 4.49 4.68 1ozoA1 SER 47 HB2 0.04 -0.04 -0.02 -0.04 3.95 3.88 1ozoA1 SER 47 HB3 0.02 -0.14 -0.11 -0.04 3.93 3.66 1ozoA1 GLY 48 H 0.04 -0.01 -0.26 -0.55 8.43 7.66 1ozoA1 GLY 48 HA2 0.04 0.05 0.36 -0.51 4.01 3.94 1ozoA1 GLY 48 HA3 0.02 0.18 0.28 -0.51 4.01 3.98 1ozoA1 LYS 49 H 0.02 0.31 -0.60 -0.55 8.42 7.60 1ozoA1 LYS 49 HA 0.03 -0.05 0.22 -0.75 4.32 3.77 1ozoA1 LYS 49 HB2 0.01 -0.08 0.06 -0.04 1.87 1.81 1ozoA1 LYS 49 HB3 0.02 0.27 0.43 -0.04 1.79 2.46 1ozoA1 LYS 49 HG2 0.02 -0.00 -0.20 -0.04 1.46 1.24 1ozoA1 LYS 49 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 1ozoA1 LYS 49 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 1ozoA1 LYS 49 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1ozoA1 LYS 49 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.88 1ozoA1 LYS 49 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1ozoA1 ASP 50 H 0.01 0.32 0.11 -0.55 8.40 8.30 1ozoA1 ASP 50 HA 0.01 0.13 0.22 -0.75 4.63 4.24 1ozoA1 ASP 50 HB2 0.01 0.10 0.18 -0.04 2.71 2.95 1ozoA1 ASP 50 HB3 0.01 -0.01 0.16 -0.04 2.70 2.82 1ozoA1 LYS 51 H 0.01 0.20 -0.27 -0.55 8.42 7.81 1ozoA1 LYS 51 HA 0.01 -0.04 0.29 -0.75 4.32 3.82 1ozoA1 LYS 51 HB2 0.01 0.18 0.18 -0.04 1.87 2.19 1ozoA1 LYS 51 HB3 0.00 -0.01 0.20 -0.04 1.79 1.95 1ozoA1 LYS 51 HG2 0.00 0.03 -0.02 -0.04 1.46 1.44 1ozoA1 LYS 51 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.36 1ozoA1 LYS 51 HD2 0.00 0.03 -0.10 -0.04 1.69 1.58 1ozoA1 LYS 51 HD3 0.01 -0.19 -0.39 -0.04 1.68 1.07 1ozoA1 LYS 51 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1ozoA1 LYS 51 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 1ozoA1 ASP 52 H 0.01 0.08 -0.32 -0.55 8.40 7.63 1ozoA1 ASP 52 HA 0.01 0.25 0.63 -0.75 4.63 4.76 1ozoA1 ASP 52 HB2 0.01 0.06 -0.02 -0.04 2.71 2.73 1ozoA1 ASP 52 HB3 0.01 0.20 -0.10 -0.04 2.70 2.76 1ozoA1 ALA 53 H 0.03 0.12 0.06 -0.55 8.40 8.06 1ozoA1 ALA 53 HA 0.04 0.23 0.79 -0.75 4.34 4.65 1ozoA1 ALA 53 HB3 0.06 0.06 0.00 -0.04 1.41 1.48 1ozoA1 VAL 54 H 0.03 0.23 0.17 -0.55 8.24 8.12 1ozoA1 VAL 54 HA 0.02 0.14 0.55 -0.75 4.13 4.09 1ozoA1 VAL 54 HB 0.02 0.08 0.20 -0.04 2.12 2.38 1ozoA1 VAL 54 HG13 0.00 0.01 -0.11 -0.04 0.97 0.84 1ozoA1 VAL 54 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 1ozoA1 ASP 55 H 0.01 0.02 -0.55 -0.55 8.40 7.34 1ozoA1 ASP 55 HA -0.00 0.06 0.34 -0.75 4.63 4.28 1ozoA1 ASP 55 HB2 0.00 0.08 -0.38 -0.04 2.71 2.37 1ozoA1 ASP 55 HB3 0.01 0.17 -0.46 -0.04 2.70 2.37 1ozoA1 LYS 56 H 0.02 0.21 -0.55 -0.55 8.42 7.54 1ozoA1 LYS 56 HA -0.02 0.08 0.73 -0.75 4.32 4.35 1ozoA1 LYS 56 HB2 0.05 0.04 0.19 -0.04 1.87 2.11 1ozoA1 LYS 56 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 1ozoA1 LYS 56 HG2 0.03 0.21 0.16 -0.04 1.46 1.81 1ozoA1 LYS 56 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 1ozoA1 LYS 56 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1ozoA1 LYS 56 HD3 0.00 -0.13 -0.52 -0.04 1.68 0.99 1ozoA1 LYS 56 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1ozoA1 LYS 56 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 1ozoA1 LEU 57 H 0.02 0.59 0.03 -0.55 8.37 8.47 1ozoA1 LEU 57 HA -0.06 0.09 0.50 -0.75 4.35 4.12 1ozoA1 LEU 57 HB2 0.01 0.03 0.12 -0.04 1.64 1.76 1ozoA1 LEU 57 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.64 1ozoA1 LEU 57 HG -0.02 -0.00 -0.00 -0.04 1.64 1.57 1ozoA1 LEU 57 HD13 -0.50 0.00 0.02 -0.04 0.93 0.42 1ozoA1 LEU 57 HD23 0.13 0.03 -0.05 -0.04 0.89 0.96 1ozoA1 LEU 58 H -0.02 -0.02 -1.06 -0.55 8.37 6.72 1ozoA1 LEU 58 HA -0.02 0.08 0.69 -0.75 4.35 4.34 1ozoA1 LEU 58 HB2 -0.01 0.16 0.07 -0.04 1.64 1.83 1ozoA1 LEU 58 HB3 -0.02 0.12 0.16 -0.04 1.64 1.86 1ozoA1 LEU 58 HG -0.02 -0.13 -0.05 -0.04 1.64 1.40 1ozoA1 LEU 58 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 1ozoA1 LEU 58 HD23 -0.01 0.04 0.11 -0.04 0.89 1.00 1ozoA1 LYS 59 H -0.05 0.78 0.13 -0.55 8.42 8.73 1ozoA1 LYS 59 HA -0.07 -0.03 0.18 -0.75 4.32 3.64 1ozoA1 LYS 59 HB2 -0.04 0.03 0.23 -0.04 1.87 2.05 1ozoA1 LYS 59 HB3 -0.05 0.02 -0.00 -0.04 1.79 1.72 1ozoA1 LYS 59 HG2 -0.03 -0.06 0.13 -0.04 1.46 1.46 1ozoA1 LYS 59 HG3 -0.02 0.01 0.04 -0.04 1.46 1.45 1ozoA1 LYS 59 HD2 -0.02 0.02 0.01 -0.04 1.69 1.65 1ozoA1 LYS 59 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.60 1ozoA1 LYS 59 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.95 1ozoA1 LYS 59 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1ozoA1 ASP 60 H -0.17 0.43 -0.23 -0.55 8.40 7.88 1ozoA1 ASP 60 HA -0.27 0.06 0.47 -0.75 4.63 4.14 1ozoA1 ASP 60 HB2 -0.30 0.12 0.06 -0.04 2.71 2.54 1ozoA1 ASP 60 HB3 -0.90 -0.02 -0.06 -0.04 2.70 1.68 1ozoA1 LEU 61 H -0.49 0.44 -0.12 -0.55 8.37 7.66 1ozoA1 LEU 61 HA -0.71 0.14 0.51 -0.75 4.35 3.54 1ozoA1 LEU 61 HB2 -0.06 -0.19 -0.19 -0.04 1.64 1.16 1ozoA1 LEU 61 HB3 -0.12 0.14 -0.03 -0.04 1.64 1.59 1ozoA1 LEU 61 HG -0.09 0.05 0.05 -0.04 1.64 1.61 1ozoA1 LEU 61 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.95 1ozoA1 LEU 61 HD23 -0.29 -0.02 -0.11 -0.04 0.89 0.43 1ozoA1 ASP 62 H -0.17 0.70 -0.06 -0.55 8.40 8.32 1ozoA1 ASP 62 HA -0.04 -0.19 0.15 -0.75 4.63 3.79 1ozoA1 ASP 62 HB2 -0.06 -0.07 -0.37 -0.04 2.71 2.17 1ozoA1 ASP 62 HB3 -0.11 0.14 -0.34 -0.04 2.70 2.35 1ozoA1 ALA 63 H -0.12 0.27 -0.78 -0.55 8.40 7.22 1ozoA1 ALA 63 HA -0.03 0.05 0.30 -0.75 4.34 3.90 1ozoA1 ALA 63 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.38 1ozoA1 ASN 64 H -0.03 0.63 -0.18 -0.55 8.53 8.40 1ozoA1 ASN 64 HA -0.01 0.14 0.58 -0.75 4.76 4.71 1ozoA1 ASN 64 HB2 0.03 0.06 0.05 -0.04 2.88 2.97 1ozoA1 ASN 64 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.79 1ozoA1 ASN 64 HD21 -0.05 0.07 0.19 -0.04 7.03 7.20 1ozoA1 ASN 64 HD22 -0.08 -0.05 0.02 -0.04 7.74 7.58 1ozoA1 GLY 65 H -0.03 0.41 -0.37 -0.55 8.43 7.89 1ozoA1 GLY 65 HA2 -0.02 0.17 0.74 -0.51 4.01 4.39 1ozoA1 GLY 65 HA3 -0.02 -0.16 0.31 -0.51 4.01 3.63 1ozoA1 ASP 66 H -0.01 -0.11 0.12 -0.55 8.40 7.85 1ozoA1 ASP 66 HA -0.01 0.22 0.45 -0.75 4.63 4.54 1ozoA1 ASP 66 HB2 -0.01 0.05 0.06 -0.04 2.71 2.78 1ozoA1 ASP 66 HB3 -0.00 0.17 -0.12 -0.04 2.70 2.70 1ozoA1 ALA 67 H -0.00 -0.16 0.18 -0.55 8.40 7.87 1ozoA1 ALA 67 HA -0.01 0.01 0.32 -0.75 4.34 3.91 1ozoA1 ALA 67 HB3 -0.01 0.06 0.08 -0.04 1.41 1.50 1ozoA1 GLN 68 H 0.01 0.03 0.08 -0.55 8.47 8.03 1ozoA1 GLN 68 HA 0.02 0.24 0.68 -0.75 4.36 4.54 1ozoA1 GLN 68 HB2 0.01 0.00 0.08 -0.04 2.15 2.21 1ozoA1 GLN 68 HB3 0.03 0.02 -0.13 -0.04 2.02 1.90 1ozoA1 GLN 68 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1ozoA1 GLN 68 HG3 0.01 -0.02 -0.15 -0.04 2.39 2.18 1ozoA1 GLN 68 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.84 1ozoA1 GLN 68 HE22 0.01 0.10 -0.00 -0.04 7.69 7.76 1ozoA1 VAL 69 H 0.05 0.71 -0.04 -0.55 8.24 8.41 1ozoA1 VAL 69 HA 0.05 -0.04 0.32 -0.75 4.13 3.71 1ozoA1 VAL 69 HB 0.10 0.21 0.18 -0.04 2.12 2.56 1ozoA1 VAL 69 HG13 0.28 -0.00 -0.05 -0.04 0.97 1.16 1ozoA1 VAL 69 HG23 0.02 -0.00 -0.09 -0.04 0.95 0.84 1ozoA1 ASP 70 H 0.03 0.16 0.21 -0.55 8.40 8.25 1ozoA1 ASP 70 HA 0.20 0.30 0.67 -0.75 4.63 5.05 1ozoA1 ASP 70 HB2 -0.03 0.15 0.14 -0.04 2.71 2.93 1ozoA1 ASP 70 HB3 -0.13 -0.02 0.12 -0.04 2.70 2.63 1ozoA1 PHE 71 H -0.15 0.29 0.19 -0.55 8.34 8.11 1ozoA1 PHE 71 HA -1.87 0.08 0.40 -0.75 4.62 2.48 1ozoA1 PHE 71 HB2 -0.44 0.04 0.09 -0.04 3.15 2.80 1ozoA1 PHE 71 HB3 -0.47 0.10 0.12 -0.04 3.06 2.77 1ozoA1 PHE 71 HD2 -0.05 0.02 -0.08 -0.04 7.28 7.13 1ozoA1 PHE 71 HE2 -0.01 0.04 -0.00 -0.04 7.38 7.36 1ozoA1 PHE 71 HZ -0.01 0.04 0.01 -0.04 7.32 7.31 1ozoA1 SER 72 H -0.93 0.07 -0.22 -0.55 8.46 6.83 1ozoA1 SER 72 HA -0.22 0.11 0.39 -0.75 4.49 4.01 1ozoA1 SER 72 HB2 -0.28 -0.00 0.04 -0.04 3.95 3.67 1ozoA1 SER 72 HB3 -0.23 0.09 0.02 -0.04 3.93 3.78 1ozoA1 GLU 73 H -0.16 0.04 -0.24 -0.55 8.60 7.69 1ozoA1 GLU 73 HA 0.05 0.12 0.30 -0.75 4.29 4.01 1ozoA1 GLU 73 HB2 0.04 0.02 -0.08 -0.04 2.09 2.03 1ozoA1 GLU 73 HB3 -0.00 0.14 -0.15 -0.04 1.99 1.94 1ozoA1 GLU 73 HG2 -0.06 0.11 -0.09 -0.04 2.34 2.27 1ozoA1 GLU 73 HG3 -0.08 -0.10 0.03 -0.04 2.34 2.15 1ozoA1 PHE 74 H 0.05 0.51 -0.25 -0.55 8.34 8.09 1ozoA1 PHE 74 HA 0.05 0.04 0.36 -0.75 4.62 4.32 1ozoA1 PHE 74 HB2 0.08 0.03 -0.00 -0.04 3.15 3.21 1ozoA1 PHE 74 HB3 -0.34 0.04 0.09 -0.04 3.06 2.81 1ozoA1 PHE 74 HD2 0.12 0.02 -0.08 -0.04 7.28 7.30 1ozoA1 PHE 74 HE2 0.10 0.05 -0.03 -0.04 7.38 7.46 1ozoA1 PHE 74 HZ 0.05 0.03 -0.07 -0.04 7.32 7.29 1ozoA1 ILE 75 H 0.05 0.74 -0.01 -0.55 8.25 8.48 1ozoA1 ILE 75 HA -0.08 -0.02 0.33 -0.75 4.18 3.66 1ozoA1 ILE 75 HB 0.11 0.04 0.12 -0.04 1.89 2.11 1ozoA1 ILE 75 HG12 0.06 0.00 -0.00 -0.04 1.49 1.51 1ozoA1 ILE 75 HG13 -0.00 -0.00 -0.05 -0.04 1.21 1.12 1ozoA1 ILE 75 HG23 0.04 0.02 0.07 -0.04 0.93 1.02 1ozoA1 ILE 75 HD13 0.04 -0.02 0.04 -0.04 0.88 0.90 1ozoA1 VAL 76 H -0.02 0.59 -0.17 -0.55 8.24 8.09 1ozoA1 VAL 76 HA -0.10 0.00 0.43 -0.75 4.13 3.71 1ozoA1 VAL 76 HB 0.06 0.11 0.13 -0.04 2.12 2.38 1ozoA1 VAL 76 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.69 1ozoA1 VAL 76 HG23 -0.04 -0.03 0.02 -0.04 0.95 0.87 1ozoA1 PHE 77 H 0.12 0.60 -0.09 -0.55 8.34 8.42 1ozoA1 PHE 77 HA -0.11 0.06 0.58 -0.75 4.62 4.40 1ozoA1 PHE 77 HB2 -0.11 0.19 0.15 -0.04 3.15 3.34 1ozoA1 PHE 77 HB3 -0.14 -0.06 0.07 -0.04 3.06 2.88 1ozoA1 PHE 77 HD2 -0.06 0.01 -0.03 -0.04 7.28 7.16 1ozoA1 PHE 77 HE2 -0.02 0.00 -0.06 -0.04 7.38 7.26 1ozoA1 PHE 77 HZ -0.02 0.03 -0.04 -0.04 7.32 7.25 1ozoA1 VAL 78 H -0.24 0.65 -0.10 -0.55 8.24 8.00 1ozoA1 VAL 78 HA -0.27 0.02 0.68 -0.75 4.13 3.80 1ozoA1 VAL 78 HB -0.21 0.12 0.15 -0.04 2.12 2.14 1ozoA1 VAL 78 HG13 -0.14 -0.01 0.01 -0.04 0.97 0.78 1ozoA1 VAL 78 HG23 -0.81 -0.02 -0.08 -0.04 0.95 0.00 1ozoA1 ALA 79 H -0.17 0.47 -0.20 -0.55 8.40 7.96 1ozoA1 ALA 79 HA -0.13 0.01 0.56 -0.75 4.34 4.02 1ozoA1 ALA 79 HB3 -0.13 0.04 0.15 -0.04 1.41 1.43 1ozoA1 ALA 80 H -0.23 0.15 -0.69 -0.55 8.40 7.08 1ozoA1 ALA 80 HA -0.20 0.15 0.81 -0.75 4.34 4.34 1ozoA1 ALA 80 HB3 -0.45 0.03 0.06 -0.04 1.41 1.01 1ozoA1 ILE 81 H -0.10 0.75 0.14 -0.55 8.25 8.48 1ozoA1 ILE 81 HA 0.06 -0.01 0.40 -0.75 4.18 3.88 1ozoA1 ILE 81 HB -0.16 0.13 0.35 -0.04 1.89 2.17 1ozoA1 ILE 81 HG12 -0.28 0.02 -0.02 -0.04 1.49 1.16 1ozoA1 ILE 81 HG13 -0.62 -0.03 0.05 -0.04 1.21 0.56 1ozoA1 ILE 81 HG23 -0.12 -0.00 -0.02 -0.04 0.93 0.75 1ozoA1 ILE 81 HD13 -0.14 -0.02 0.00 -0.04 0.88 0.68 1ozoA1 THR 82 H -0.07 0.49 -0.09 -0.55 8.28 8.07 1ozoA1 THR 82 HA -0.03 0.00 0.47 -0.75 4.39 4.09 1ozoA1 THR 82 HB -0.08 0.04 0.10 -0.04 4.32 4.34 1ozoA1 THR 82 HG23 -0.13 0.00 -0.10 -0.04 1.22 0.94 1ozoA1 SER 83 H -0.12 0.20 -0.47 -0.55 8.46 7.52 1ozoA1 SER 83 HA -0.65 0.02 0.30 -0.75 4.49 3.40 1ozoA1 SER 83 HB2 -0.08 -0.03 0.10 -0.04 3.95 3.89 1ozoA1 SER 83 HB3 -0.20 0.00 0.07 -0.04 3.93 3.77 1ozoA1 ALA 84 H 0.11 0.24 -0.50 -0.55 8.40 7.70 1ozoA1 ALA 84 HA 0.18 0.11 0.76 -0.75 4.34 4.64 1ozoA1 ALA 84 HB3 0.35 0.00 0.07 -0.04 1.41 1.79 1ozoA1 SER 85 H 0.27 0.72 0.18 -0.55 8.46 9.09 1ozoA1 SER 85 HA 0.10 0.10 0.30 -0.75 4.49 4.23 1ozoA1 SER 85 HB2 0.10 0.08 0.18 -0.04 3.95 4.28 1ozoA1 SER 85 HB3 0.10 -0.13 0.06 -0.04 3.93 3.93 1ozoA1 HIS 86 H 0.21 0.73 -0.12 -0.55 8.41 8.70 1ozoA1 HIS 86 HA 0.03 -0.28 0.35 -0.75 4.63 3.98 1ozoA1 HIS 86 HB2 0.01 -0.23 -0.01 -0.04 3.26 2.99 1ozoA1 HIS 86 HB3 0.01 0.09 0.04 -0.04 3.20 3.30 1ozoA1 HIS 86 HD2 0.04 0.08 -0.31 -0.04 6.97 6.73 1ozoA1 HIS 86 HE1 0.00 -0.05 -0.07 -0.04 7.75 7.59 1ozoA1 LYS 87 H 0.19 0.53 -0.65 -0.55 8.42 7.93 1ozoA1 LYS 87 HA -0.08 0.02 0.50 -0.75 4.32 4.02 1ozoA1 LYS 87 HB2 0.09 0.12 0.07 -0.04 1.87 2.11 1ozoA1 LYS 87 HB3 0.05 -0.07 0.03 -0.04 1.79 1.76 1ozoA1 LYS 87 HG2 0.17 0.18 0.12 -0.04 1.46 1.89 1ozoA1 LYS 87 HG3 0.10 -0.09 0.10 -0.04 1.46 1.52 1ozoA1 LYS 87 HD2 0.07 -0.05 0.05 -0.04 1.69 1.72 1ozoA1 LYS 87 HD3 0.02 -0.05 0.05 -0.04 1.68 1.66 1ozoA1 LYS 87 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.84 1ozoA1 LYS 87 HE3 -0.18 -0.06 -0.14 -0.04 2.99 2.58 1ozoA1 TYR 88 H 0.12 0.32 -0.34 -0.55 8.29 7.84 1ozoA1 TYR 88 HA 0.01 -0.09 0.01 -0.75 4.56 3.74 1ozoA1 TYR 88 HB2 -0.02 0.22 0.18 -0.04 3.06 3.39 1ozoA1 TYR 88 HB3 -0.03 -0.03 -0.01 -0.04 2.98 2.86 1ozoA1 TYR 88 HD2 -0.06 0.09 -0.25 -0.04 7.15 6.89 1ozoA1 TYR 88 HE2 -0.07 0.02 -0.12 -0.04 6.85 6.63 1ozoA1 PHE 89 H -0.24 -0.27 0.08 -0.55 8.34 7.36 1ozoA1 PHE 89 HA -0.06 0.28 0.94 -0.75 4.62 5.02 1ozoA1 PHE 89 HB2 -0.05 0.12 0.09 -0.04 3.15 3.27 1ozoA1 PHE 89 HB3 -0.12 -0.27 0.29 -0.04 3.06 2.92 1ozoA1 PHE 89 HD2 -0.06 -0.03 0.07 -0.04 7.28 7.22 1ozoA1 PHE 89 HE2 -0.01 0.04 -0.07 -0.04 7.38 7.29 1ozoA1 PHE 89 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 1ozoA1 GLU 90 H -0.17 -0.06 0.18 -0.55 8.60 8.00 1ozoA1 GLU 90 HA -0.33 0.26 0.74 -0.75 4.29 4.20 1ozoA1 GLU 90 HB2 -0.15 0.07 0.10 -0.04 2.09 2.06 1ozoA1 GLU 90 HB3 -0.31 0.02 0.07 -0.04 1.99 1.72 1ozoA1 GLU 90 HG2 -0.08 0.07 -0.23 -0.04 2.34 2.05 1ozoA1 GLU 90 HG3 0.00 0.06 -0.02 -0.04 2.34 2.34 1ozoA1 LYS 91 H -0.31 -0.21 0.10 -0.55 8.42 7.44 1ozoA1 LYS 91 HA -0.44 0.26 0.70 -0.75 4.32 4.09 1ozoA1 LYS 91 HB2 -0.09 0.08 0.02 -0.04 1.87 1.84 1ozoA1 LYS 91 HB3 -0.11 -0.03 -0.20 -0.04 1.79 1.42 1ozoA1 LYS 91 HG2 -0.07 0.08 -0.44 -0.04 1.46 0.99 1ozoA1 LYS 91 HG3 -0.04 0.02 -0.14 -0.04 1.46 1.27 1ozoA1 LYS 91 HD2 -0.05 -0.39 -0.34 -0.04 1.69 0.87 1ozoA1 LYS 91 HD3 -0.02 0.25 -0.37 -0.04 1.68 1.50 1ozoA1 LYS 91 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 1ozoA1 LYS 91 HE3 -0.01 -0.07 -0.09 -0.04 2.99 2.78 1ozoA1 THR 92 H -0.26 -0.25 0.03 -0.55 8.28 7.25 1ozoA1 THR 92 HA -0.07 0.10 0.17 -0.75 4.39 3.85 1ozoA1 THR 92 HB -0.07 -0.05 0.15 -0.04 4.32 4.31 1ozoA1 THR 92 HG23 -0.00 0.05 0.07 -0.04 1.22 1.30 1ozoA1 GLY 93 H 0.07 0.18 0.14 -0.55 8.43 8.27 1ozoA1 GLY 93 HA2 0.11 -0.07 0.31 -0.51 4.01 3.84 1ozoA1 GLY 93 HA3 0.06 0.10 0.29 -0.51 4.01 3.96 1ozoA1 LEU 94 H 0.10 0.08 0.03 -0.55 8.37 8.03 1ozoA1 LEU 94 HA 0.02 0.15 0.80 -0.75 4.35 4.57 1ozoA1 LEU 94 HB2 0.02 -0.00 0.13 -0.04 1.64 1.74 1ozoA1 LEU 94 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1ozoA1 LEU 94 HG 0.18 0.12 -0.10 -0.04 1.64 1.80 1ozoA1 LEU 94 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 1ozoA1 LEU 94 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.71 1ozoA1 LYS 95 H 0.04 0.34 -0.17 -0.55 8.42 8.08 1ozoA1 LYS 95 HA -0.08 0.12 0.11 -0.75 4.32 3.72 1ozoA1 LYS 95 HB2 -0.02 0.08 0.01 -0.04 1.87 1.90 1ozoA1 LYS 95 HB3 0.00 0.07 0.00 -0.04 1.79 1.83 1ozoA1 LYS 95 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.41 1ozoA1 LYS 95 HG3 -0.04 0.03 0.04 -0.04 1.46 1.45 1ozoA1 LYS 95 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1ozoA1 LYS 95 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.63 1ozoA1 LYS 95 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1ozoA1 LYS 95 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93