============================================================================= 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 23 1.000 37.348 35.764 24.952 -99.200 -91.000 PHE 53 1.000 29.592 38.421 31.421 -99.200 -91.000 HIS 57 0.900 34.092 37.192 34.406 -99.200 -91.000 PHE 59 1.000 35.520 46.770 31.561 -99.200 -91.000 PHE 70 1.000 32.793 41.426 27.122 -99.200 -91.000 HIS 72 0.900 36.530 35.998 29.920 -99.200 -91.000 PHE 73 1.000 41.984 39.074 35.956 -99.200 -91.000 PHE 85 1.000 37.564 38.494 39.190 -99.200 -91.000 PHE 104 1.000 43.221 42.558 38.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o2fA3 THR 19 HA 0.01 0.03 0.41 -0.75 4.39 4.08 1o2fA3 THR 19 HB 0.01 -0.03 0.05 -0.04 4.32 4.30 1o2fA3 THR 19 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 1o2fA3 ILE 20 H 0.01 0.71 0.31 -0.55 8.25 8.73 1o2fA3 ILE 20 HA 0.01 0.18 0.92 -0.75 4.18 4.54 1o2fA3 ILE 20 HB 0.01 -0.09 0.06 -0.04 1.89 1.82 1o2fA3 ILE 20 HG12 0.01 -0.03 -0.06 -0.04 1.49 1.37 1o2fA3 ILE 20 HG13 0.01 0.12 -0.28 -0.04 1.21 1.02 1o2fA3 ILE 20 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.75 1o2fA3 ILE 20 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.68 1o2fA3 GLU 21 H 0.01 0.18 0.17 -0.55 8.60 8.42 1o2fA3 GLU 21 HA 0.01 0.25 1.01 -0.75 4.29 4.81 1o2fA3 GLU 21 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 1o2fA3 GLU 21 HB3 0.01 0.01 -0.08 -0.04 1.99 1.89 1o2fA3 GLU 21 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 1o2fA3 GLU 21 HG3 0.01 -0.02 -0.14 -0.04 2.34 2.15 1o2fA3 ILE 22 H 0.02 0.73 0.32 -0.55 8.25 8.76 1o2fA3 ILE 22 HA 0.02 0.17 0.74 -0.75 4.18 4.36 1o2fA3 ILE 22 HB 0.02 -0.15 0.15 -0.04 1.89 1.87 1o2fA3 ILE 22 HG12 0.02 0.06 -0.14 -0.04 1.49 1.38 1o2fA3 ILE 22 HG13 0.02 -0.02 -0.13 -0.04 1.21 1.04 1o2fA3 ILE 22 HG23 0.03 0.03 -0.13 -0.04 0.93 0.82 1o2fA3 ILE 22 HD13 0.02 0.01 -0.22 -0.04 0.88 0.65 1o2fA3 ILE 23 H 0.03 0.57 0.28 -0.55 8.25 8.58 1o2fA3 ILE 23 HA 0.02 0.06 0.52 -0.75 4.18 4.03 1o2fA3 ILE 23 HB 0.03 -0.01 -0.05 -0.04 1.89 1.82 1o2fA3 ILE 23 HG12 0.02 0.11 -0.01 -0.04 1.49 1.57 1o2fA3 ILE 23 HG13 0.02 0.00 -0.14 -0.04 1.21 1.05 1o2fA3 ILE 23 HG23 0.02 0.03 -0.48 -0.04 0.93 0.47 1o2fA3 ILE 23 HD13 0.02 -0.01 -0.39 -0.04 0.88 0.46 1o2fA3 ALA 24 H 0.03 0.62 0.08 -0.55 8.40 8.58 1o2fA3 ALA 24 HA 0.03 0.06 0.30 -0.75 4.34 3.98 1o2fA3 ALA 24 HB3 0.03 0.05 -0.08 -0.04 1.41 1.38 1o2fA3 PRO 25 HA 0.11 0.15 0.35 -0.51 4.44 4.53 1o2fA3 PRO 25 HB2 0.18 -0.03 0.01 -0.04 2.28 2.40 1o2fA3 PRO 25 HB3 0.15 0.06 0.06 -0.04 2.02 2.25 1o2fA3 PRO 25 HG2 0.06 0.04 -0.01 -0.04 2.03 2.08 1o2fA3 PRO 25 HG3 0.04 0.02 0.00 -0.04 2.03 2.05 1o2fA3 PRO 25 HD2 0.04 0.10 0.13 -0.04 3.68 3.92 1o2fA3 PRO 25 HD3 0.04 0.21 0.14 -0.04 3.65 4.00 1o2fA3 LEU 26 H 0.09 0.23 -0.12 -0.55 8.37 8.02 1o2fA3 LEU 26 HA 0.15 0.17 0.71 -0.75 4.35 4.62 1o2fA3 LEU 26 HB2 0.22 0.02 0.02 -0.04 1.64 1.86 1o2fA3 LEU 26 HB3 0.36 0.22 0.11 -0.04 1.64 2.29 1o2fA3 LEU 26 HG 0.18 -0.06 -0.35 -0.04 1.64 1.36 1o2fA3 LEU 26 HD13 0.04 0.01 -0.16 -0.04 0.93 0.78 1o2fA3 LEU 26 HD23 0.12 0.02 -0.11 -0.04 0.89 0.88 1o2fA3 SER 27 H 0.15 0.08 0.20 -0.55 8.46 8.34 1o2fA3 SER 27 HA 0.05 0.19 0.49 -0.75 4.49 4.46 1o2fA3 SER 27 HB2 0.09 -0.10 0.12 -0.04 3.95 4.02 1o2fA3 SER 27 HB3 0.05 0.19 0.16 -0.04 3.93 4.30 1o2fA3 GLY 28 H 0.03 0.47 0.31 -0.55 8.43 8.70 1o2fA3 GLY 28 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 1o2fA3 GLY 28 HA3 0.01 0.27 0.56 -0.51 4.01 4.34 1o2fA3 GLU 29 H -0.01 0.42 0.25 -0.55 8.60 8.71 1o2fA3 GLU 29 HA -0.00 0.15 1.01 -0.75 4.29 4.70 1o2fA3 GLU 29 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 1o2fA3 GLU 29 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.97 1o2fA3 GLU 29 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.25 1o2fA3 GLU 29 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 1o2fA3 ILE 30 H -0.01 0.65 0.28 -0.55 8.25 8.62 1o2fA3 ILE 30 HA -0.02 0.18 0.66 -0.75 4.18 4.24 1o2fA3 ILE 30 HB -0.01 -0.10 0.16 -0.04 1.89 1.90 1o2fA3 ILE 30 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.36 1o2fA3 ILE 30 HG13 -0.00 0.04 -0.10 -0.04 1.21 1.10 1o2fA3 ILE 30 HG23 -0.01 0.01 -0.04 -0.04 0.93 0.84 1o2fA3 ILE 30 HD13 0.00 0.00 -0.22 -0.04 0.88 0.63 1o2fA3 VAL 31 H -0.03 0.65 0.38 -0.55 8.24 8.69 1o2fA3 VAL 31 HA -0.02 0.16 0.85 -0.75 4.13 4.36 1o2fA3 VAL 31 HB -0.05 -0.07 -0.20 -0.04 2.12 1.76 1o2fA3 VAL 31 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.75 1o2fA3 VAL 31 HG23 -0.04 0.02 -0.22 -0.04 0.95 0.67 1o2fA3 ASN 32 H -0.02 0.15 0.13 -0.55 8.53 8.25 1o2fA3 ASN 32 HA -0.01 0.13 0.56 -0.75 4.76 4.69 1o2fA3 ASN 32 HB2 -0.01 -0.00 0.13 -0.04 2.88 2.95 1o2fA3 ASN 32 HB3 -0.01 -0.04 0.11 -0.04 2.79 2.80 1o2fA3 ASN 32 HD21 -0.01 0.05 0.03 -0.04 7.03 7.07 1o2fA3 ASN 32 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 1o2fA3 ILE 33 H -0.01 0.27 0.27 -0.55 8.25 8.23 1o2fA3 ILE 33 HA -0.02 0.07 0.31 -0.75 4.18 3.79 1o2fA3 ILE 33 HB 0.01 0.09 -0.05 -0.04 1.89 1.90 1o2fA3 ILE 33 HG12 0.08 0.22 -0.16 -0.04 1.49 1.59 1o2fA3 ILE 33 HG13 0.03 -0.08 -0.12 -0.04 1.21 1.00 1o2fA3 ILE 33 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.88 1o2fA3 ILE 33 HD13 0.09 -0.01 -0.29 -0.04 0.88 0.63 1o2fA3 GLU 34 H -0.00 0.01 -0.27 -0.55 8.60 7.78 1o2fA3 GLU 34 HA 0.00 0.20 0.63 -0.75 4.29 4.37 1o2fA3 GLU 34 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 1o2fA3 GLU 34 HB3 -0.00 0.11 0.12 -0.04 1.99 2.17 1o2fA3 GLU 34 HG2 -0.01 -0.09 -0.04 -0.04 2.34 2.17 1o2fA3 GLU 34 HG3 -0.01 0.04 -0.00 -0.04 2.34 2.34 1o2fA3 ASP 35 H -0.02 0.25 -0.62 -0.55 8.40 7.47 1o2fA3 ASP 35 HA -0.02 0.18 0.64 -0.75 4.63 4.68 1o2fA3 ASP 35 HB2 -0.03 0.06 0.02 -0.04 2.71 2.73 1o2fA3 ASP 35 HB3 -0.02 0.00 0.12 -0.04 2.70 2.76 1o2fA3 VAL 36 H -0.02 0.22 -0.58 -0.55 8.24 7.31 1o2fA3 VAL 36 HA -0.07 0.12 0.51 -0.75 4.13 3.94 1o2fA3 VAL 36 HB -0.02 0.20 0.04 -0.04 2.12 2.30 1o2fA3 VAL 36 HG13 -0.12 -0.05 -0.23 -0.04 0.97 0.53 1o2fA3 VAL 36 HG23 -0.13 -0.00 -0.17 -0.04 0.95 0.61 1o2fA3 PRO 37 HA -0.02 0.13 0.31 -0.51 4.44 4.35 1o2fA3 PRO 37 HB2 -0.02 -0.00 0.20 -0.04 2.28 2.42 1o2fA3 PRO 37 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 1o2fA3 PRO 37 HG2 -0.06 -0.02 -0.00 -0.04 2.03 1.91 1o2fA3 PRO 37 HG3 -0.05 0.08 0.06 -0.04 2.03 2.08 1o2fA3 PRO 37 HD2 -0.10 0.04 0.06 -0.04 3.68 3.65 1o2fA3 PRO 37 HD3 -0.06 0.25 0.21 -0.04 3.65 4.01 1o2fA3 ASP 38 H 0.00 0.74 -0.54 -0.55 8.40 8.06 1o2fA3 ASP 38 HA 0.02 0.13 0.66 -0.75 4.63 4.69 1o2fA3 ASP 38 HB2 0.01 0.14 -0.26 -0.04 2.71 2.56 1o2fA3 ASP 38 HB3 0.12 -0.05 -0.01 -0.04 2.70 2.72 1o2fA3 VAL 39 H 0.02 0.24 0.09 -0.55 8.24 8.03 1o2fA3 VAL 39 HA 0.01 0.15 0.41 -0.75 4.13 3.94 1o2fA3 VAL 39 HB -0.01 0.06 0.02 -0.04 2.12 2.15 1o2fA3 VAL 39 HG13 -0.00 0.03 0.03 -0.04 0.97 0.98 1o2fA3 VAL 39 HG23 -0.01 0.00 0.04 -0.04 0.95 0.95 1o2fA3 VAL 40 H -0.01 0.10 -0.17 -0.55 8.24 7.62 1o2fA3 VAL 40 HA -0.10 0.13 0.39 -0.75 4.13 3.80 1o2fA3 VAL 40 HB -0.23 0.03 -0.01 -0.04 2.12 1.87 1o2fA3 VAL 40 HG13 -0.06 0.02 0.00 -0.04 0.97 0.89 1o2fA3 VAL 40 HG23 -0.18 -0.02 -0.09 -0.04 0.95 0.62 1o2fA3 PHE 41 H 0.09 0.08 -0.38 -0.55 8.34 7.57 1o2fA3 PHE 41 HA -0.06 0.07 0.53 -0.75 4.62 4.40 1o2fA3 PHE 41 HB2 -0.10 -0.01 0.06 -0.04 3.15 3.06 1o2fA3 PHE 41 HB3 -0.09 0.07 -0.09 -0.04 3.06 2.91 1o2fA3 PHE 41 HD2 -0.11 -0.03 -0.09 -0.04 7.28 7.02 1o2fA3 PHE 41 HE2 -0.03 0.00 -0.11 -0.04 7.38 7.19 1o2fA3 PHE 41 HZ 0.07 0.00 -0.11 -0.04 7.32 7.24 1o2fA3 ALA 42 H 0.09 0.64 0.09 -0.55 8.40 8.68 1o2fA3 ALA 42 HA 0.03 0.27 0.43 -0.75 4.34 4.32 1o2fA3 ALA 42 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1o2fA3 GLU 43 H -0.01 0.55 -0.28 -0.55 8.60 8.31 1o2fA3 GLU 43 HA -0.01 0.11 0.59 -0.75 4.29 4.23 1o2fA3 GLU 43 HB2 -0.04 0.07 0.09 -0.04 2.09 2.17 1o2fA3 GLU 43 HB3 -0.03 -0.04 0.12 -0.04 1.99 2.01 1o2fA3 GLU 43 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1o2fA3 GLU 43 HG3 -0.02 -0.08 0.01 -0.04 2.34 2.21 1o2fA3 LYS 44 H -0.02 0.33 -1.00 -0.55 8.42 7.18 1o2fA3 LYS 44 HA -0.05 0.09 0.38 -0.75 4.32 3.99 1o2fA3 LYS 44 HB2 -0.02 0.07 -0.06 -0.04 1.87 1.81 1o2fA3 LYS 44 HB3 -0.02 0.08 0.03 -0.04 1.79 1.83 1o2fA3 LYS 44 HG2 0.01 -0.17 0.09 -0.04 1.46 1.36 1o2fA3 LYS 44 HG3 0.00 0.19 -0.15 -0.04 1.46 1.46 1o2fA3 LYS 44 HD2 -0.01 0.10 -0.15 -0.04 1.69 1.59 1o2fA3 LYS 44 HD3 -0.01 -0.03 -0.11 -0.04 1.68 1.50 1o2fA3 LYS 44 HE2 0.00 -0.06 0.03 -0.04 2.99 2.92 1o2fA3 LYS 44 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 1o2fA3 ILE 45 H -0.12 0.49 -0.15 -0.55 8.25 7.91 1o2fA3 ILE 45 HA -0.08 0.11 0.45 -0.75 4.18 3.90 1o2fA3 ILE 45 HB -0.16 -0.08 0.05 -0.04 1.89 1.66 1o2fA3 ILE 45 HG12 -0.08 0.05 -0.03 -0.04 1.49 1.38 1o2fA3 ILE 45 HG13 -0.08 -0.11 -0.00 -0.04 1.21 0.98 1o2fA3 ILE 45 HG23 -0.08 -0.01 0.01 -0.04 0.93 0.80 1o2fA3 ILE 45 HD13 -0.05 0.02 -0.02 -0.04 0.88 0.79 1o2fA3 VAL 46 H -0.28 0.20 -0.21 -0.55 8.24 7.40 1o2fA3 VAL 46 HA -0.19 0.13 0.55 -0.75 4.13 3.86 1o2fA3 VAL 46 HB -0.42 -0.02 -0.02 -0.04 2.12 1.63 1o2fA3 VAL 46 HG13 -0.90 -0.02 -0.18 -0.04 0.97 -0.17 1o2fA3 VAL 46 HG23 -0.36 0.00 -0.22 -0.04 0.95 0.32 1o2fA3 GLY 47 H -0.10 0.32 -0.68 -0.55 8.43 7.42 1o2fA3 GLY 47 HA2 -0.03 -0.00 0.28 -0.51 4.01 3.75 1o2fA3 GLY 47 HA3 -0.02 0.18 0.70 -0.51 4.01 4.37 1o2fA3 ASP 48 H 0.01 0.29 0.31 -0.55 8.40 8.46 1o2fA3 ASP 48 HA 0.02 0.25 1.00 -0.75 4.63 5.14 1o2fA3 ASP 48 HB2 0.00 0.04 0.01 -0.04 2.71 2.72 1o2fA3 ASP 48 HB3 0.01 -0.05 0.08 -0.04 2.70 2.69 1o2fA3 GLY 49 H 0.02 0.27 0.19 -0.55 8.43 8.37 1o2fA3 GLY 49 HA2 0.02 -0.01 0.36 -0.51 4.01 3.87 1o2fA3 GLY 49 HA3 0.03 0.25 0.73 -0.51 4.01 4.50 1o2fA3 ILE 50 H 0.01 0.52 0.30 -0.55 8.25 8.53 1o2fA3 ILE 50 HA -0.01 0.09 0.96 -0.75 4.18 4.47 1o2fA3 ILE 50 HB -0.01 0.05 0.23 -0.04 1.89 2.11 1o2fA3 ILE 50 HG12 -0.00 0.05 -0.07 -0.04 1.49 1.43 1o2fA3 ILE 50 HG13 0.00 -0.04 0.08 -0.04 1.21 1.21 1o2fA3 ILE 50 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.76 1o2fA3 ILE 50 HD13 -0.02 0.01 -0.31 -0.04 0.88 0.52 1o2fA3 ALA 51 H -0.03 0.49 0.27 -0.55 8.40 8.59 1o2fA3 ALA 51 HA -0.09 0.27 0.81 -0.75 4.34 4.58 1o2fA3 ALA 51 HB3 -0.09 -0.02 -0.26 -0.04 1.41 0.99 1o2fA3 ILE 52 H -0.13 0.29 0.14 -0.55 8.25 8.00 1o2fA3 ILE 52 HA -0.05 0.33 0.90 -0.75 4.18 4.61 1o2fA3 ILE 52 HB -0.07 0.01 -0.01 -0.04 1.89 1.78 1o2fA3 ILE 52 HG12 -0.01 0.02 -0.29 -0.04 1.49 1.16 1o2fA3 ILE 52 HG13 -0.03 -0.04 -0.67 -0.04 1.21 0.42 1o2fA3 ILE 52 HG23 -0.02 -0.01 -0.61 -0.04 0.93 0.25 1o2fA3 ILE 52 HD13 0.00 0.02 -0.17 -0.04 0.88 0.69 1o2fA3 LYS 53 H -0.05 0.59 0.17 -0.55 8.42 8.58 1o2fA3 LYS 53 HA -0.12 0.11 0.62 -0.75 4.32 4.18 1o2fA3 LYS 53 HB2 -0.05 0.02 0.13 -0.04 1.87 1.94 1o2fA3 LYS 53 HB3 -0.03 -0.03 0.16 -0.04 1.79 1.85 1o2fA3 LYS 53 HG2 -0.08 -0.05 -0.00 -0.04 1.46 1.28 1o2fA3 LYS 53 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 1o2fA3 LYS 53 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 1o2fA3 LYS 53 HD3 -0.04 0.16 -0.06 -0.04 1.68 1.70 1o2fA3 LYS 53 HE2 -0.05 -0.11 -0.00 -0.04 2.99 2.78 1o2fA3 LYS 53 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.92 1o2fA3 PRO 54 HA 0.03 0.27 0.48 -0.51 4.44 4.71 1o2fA3 PRO 54 HB2 0.05 0.00 -0.05 -0.04 2.28 2.25 1o2fA3 PRO 54 HB3 0.03 -0.05 0.07 -0.04 2.02 2.03 1o2fA3 PRO 54 HG2 -0.51 0.01 0.10 -0.04 2.03 1.58 1o2fA3 PRO 54 HG3 -0.46 0.04 0.11 -0.04 2.03 1.69 1o2fA3 PRO 54 HD2 -0.16 -0.03 0.14 -0.04 3.68 3.59 1o2fA3 PRO 54 HD3 -0.23 0.40 0.49 -0.04 3.65 4.27 1o2fA3 THR 55 H 0.12 0.18 0.24 -0.55 8.28 8.28 1o2fA3 THR 55 HA 0.08 0.18 0.73 -0.75 4.39 4.64 1o2fA3 THR 55 HB 0.05 -0.00 0.12 -0.04 4.32 4.44 1o2fA3 THR 55 HG23 0.03 0.02 -0.24 -0.04 1.22 0.99 1o2fA3 GLY 56 H 0.24 -0.07 0.17 -0.55 8.43 8.21 1o2fA3 GLY 56 HA2 0.08 0.29 0.90 -0.51 4.01 4.77 1o2fA3 GLY 56 HA3 0.13 -0.12 0.49 -0.51 4.01 4.00 1o2fA3 ASN 57 H -0.09 0.09 0.23 -0.55 8.53 8.22 1o2fA3 ASN 57 HA -0.84 0.20 0.82 -0.75 4.76 4.19 1o2fA3 ASN 57 HB2 -0.32 0.09 0.30 -0.04 2.88 2.92 1o2fA3 ASN 57 HB3 -0.14 0.04 -0.05 -0.04 2.79 2.60 1o2fA3 ASN 57 HD21 -0.07 0.02 0.00 -0.04 7.03 6.94 1o2fA3 ASN 57 HD22 -0.07 0.03 -0.03 -0.04 7.74 7.64 1o2fA3 LYS 58 H -0.25 0.05 0.23 -0.55 8.42 7.90 1o2fA3 LYS 58 HA -0.38 0.16 0.89 -0.75 4.32 4.24 1o2fA3 LYS 58 HB2 -0.08 0.05 0.08 -0.04 1.87 1.88 1o2fA3 LYS 58 HB3 -0.20 0.06 -0.23 -0.04 1.79 1.39 1o2fA3 LYS 58 HG2 -0.05 -0.20 0.05 -0.04 1.46 1.22 1o2fA3 LYS 58 HG3 0.01 0.05 -0.31 -0.04 1.46 1.17 1o2fA3 LYS 58 HD2 -0.03 0.06 -0.10 -0.04 1.69 1.57 1o2fA3 LYS 58 HD3 -0.07 0.03 -0.08 -0.04 1.68 1.53 1o2fA3 LYS 58 HE2 -0.03 0.04 -0.04 -0.04 2.99 2.91 1o2fA3 LYS 58 HE3 -0.03 -0.13 -0.01 -0.04 2.99 2.77 1o2fA3 MET 59 H 0.12 0.85 0.40 -0.55 8.47 9.30 1o2fA3 MET 59 HA 0.27 0.32 0.94 -0.75 4.52 5.29 1o2fA3 MET 59 HB2 0.36 0.03 0.05 -0.04 2.15 2.55 1o2fA3 MET 59 HB3 0.31 -0.05 -0.03 -0.04 2.03 2.22 1o2fA3 MET 59 HG2 0.31 0.02 -0.13 -0.04 2.63 2.79 1o2fA3 MET 59 HG3 0.46 -0.02 -0.19 -0.04 2.56 2.76 1o2fA3 MET 59 HE3 0.31 0.01 -0.20 -0.04 2.10 2.18 1o2fA3 VAL 60 H 0.13 0.76 0.30 -0.55 8.24 8.88 1o2fA3 VAL 60 HA -0.03 0.12 0.98 -0.75 4.13 4.45 1o2fA3 VAL 60 HB 0.01 0.04 -0.48 -0.04 2.12 1.64 1o2fA3 VAL 60 HG13 0.02 -0.01 -0.27 -0.04 0.97 0.67 1o2fA3 VAL 60 HG23 0.05 0.03 -0.19 -0.04 0.95 0.81 1o2fA3 ALA 61 H -0.02 0.52 0.07 -0.55 8.40 8.42 1o2fA3 ALA 61 HA 0.07 0.08 0.41 -0.75 4.34 4.15 1o2fA3 ALA 61 HB3 -0.01 0.04 -0.04 -0.04 1.41 1.36 1o2fA3 PRO 62 HA 0.06 0.18 0.33 -0.51 4.44 4.50 1o2fA3 PRO 62 HB2 0.05 -0.11 0.01 -0.04 2.28 2.19 1o2fA3 PRO 62 HB3 0.07 0.16 0.03 -0.04 2.02 2.24 1o2fA3 PRO 62 HG2 0.08 -0.04 -0.10 -0.04 2.03 1.93 1o2fA3 PRO 62 HG3 0.10 0.03 -0.02 -0.04 2.03 2.10 1o2fA3 PRO 62 HD2 0.16 0.04 0.06 -0.04 3.68 3.90 1o2fA3 PRO 62 HD3 0.30 0.27 0.21 -0.04 3.65 4.38 1o2fA3 VAL 63 H 0.06 0.17 -0.43 -0.55 8.24 7.49 1o2fA3 VAL 63 HA 0.03 0.14 0.52 -0.75 4.13 4.06 1o2fA3 VAL 63 HB 0.03 -0.06 0.04 -0.04 2.12 2.08 1o2fA3 VAL 63 HG13 0.03 0.02 -0.30 -0.04 0.97 0.69 1o2fA3 VAL 63 HG23 0.05 -0.01 -0.43 -0.04 0.95 0.52 1o2fA3 ASP 64 H 0.02 0.14 0.15 -0.55 8.40 8.16 1o2fA3 ASP 64 HA 0.01 0.27 0.72 -0.75 4.63 4.87 1o2fA3 ASP 64 HB2 0.01 -0.08 0.27 -0.04 2.71 2.87 1o2fA3 ASP 64 HB3 0.01 0.14 0.17 -0.04 2.70 2.97 1o2fA3 GLY 65 H 0.01 0.51 0.28 -0.55 8.43 8.69 1o2fA3 GLY 65 HA2 0.01 0.00 0.42 -0.51 4.01 3.94 1o2fA3 GLY 65 HA3 0.02 0.17 0.40 -0.51 4.01 4.09 1o2fA3 THR 66 H 0.02 0.49 0.24 -0.55 8.28 8.49 1o2fA3 THR 66 HA 0.00 0.27 1.02 -0.75 4.39 4.93 1o2fA3 THR 66 HB 0.02 -0.07 0.07 -0.04 4.32 4.30 1o2fA3 THR 66 HG23 0.01 0.08 -0.24 -0.04 1.22 1.03 1o2fA3 ILE 67 H -0.01 0.76 0.20 -0.55 8.25 8.65 1o2fA3 ILE 67 HA 0.04 0.04 0.56 -0.75 4.18 4.06 1o2fA3 ILE 67 HB -0.03 -0.08 0.20 -0.04 1.89 1.95 1o2fA3 ILE 67 HG12 -0.08 0.11 0.02 -0.04 1.49 1.50 1o2fA3 ILE 67 HG13 -0.18 -0.02 -0.08 -0.04 1.21 0.88 1o2fA3 ILE 67 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.68 1o2fA3 ILE 67 HD13 -0.08 -0.03 -0.17 -0.04 0.88 0.55 1o2fA3 GLY 68 H 0.08 1.07 0.48 -0.55 8.43 9.51 1o2fA3 GLY 68 HA2 0.04 0.19 0.85 -0.51 4.01 4.57 1o2fA3 GLY 68 HA3 0.06 -0.03 0.28 -0.51 4.01 3.81 1o2fA3 LYS 69 H 0.08 0.12 0.29 -0.55 8.42 8.36 1o2fA3 LYS 69 HA 0.05 0.18 0.82 -0.75 4.32 4.62 1o2fA3 LYS 69 HB2 0.05 0.10 0.00 -0.04 1.87 1.98 1o2fA3 LYS 69 HB3 0.11 -0.05 -0.12 -0.04 1.79 1.69 1o2fA3 LYS 69 HG2 0.25 -0.10 -0.29 -0.04 1.46 1.29 1o2fA3 LYS 69 HG3 0.04 0.06 -0.39 -0.04 1.46 1.13 1o2fA3 LYS 69 HD2 0.23 0.00 -0.10 -0.04 1.69 1.78 1o2fA3 LYS 69 HD3 0.10 -0.03 -0.14 -0.04 1.68 1.57 1o2fA3 LYS 69 HE2 -0.05 0.02 -0.07 -0.04 2.99 2.85 1o2fA3 LYS 69 HE3 0.04 0.03 -0.07 -0.04 2.99 2.94 1o2fA3 ILE 70 H 0.05 0.24 0.12 -0.55 8.25 8.10 1o2fA3 ILE 70 HA 0.16 0.21 1.07 -0.75 4.18 4.88 1o2fA3 ILE 70 HB 0.04 -0.00 0.09 -0.04 1.89 1.98 1o2fA3 ILE 70 HG12 0.04 0.02 -0.15 -0.04 1.49 1.36 1o2fA3 ILE 70 HG13 0.03 -0.15 -0.37 -0.04 1.21 0.69 1o2fA3 ILE 70 HG23 0.06 0.06 -0.07 -0.04 0.93 0.94 1o2fA3 ILE 70 HD13 -0.03 0.00 -0.26 -0.04 0.88 0.55 1o2fA3 PHE 71 H 0.36 0.61 0.28 -0.55 8.34 9.03 1o2fA3 PHE 71 HA 0.05 0.08 0.41 -0.75 4.62 4.41 1o2fA3 PHE 71 HB2 -0.07 -0.05 0.22 -0.04 3.15 3.20 1o2fA3 PHE 71 HB3 0.14 -0.14 0.02 -0.04 3.06 3.04 1o2fA3 PHE 71 HD2 0.12 0.00 -0.08 -0.04 7.28 7.28 1o2fA3 PHE 71 HE2 0.20 0.03 -0.09 -0.04 7.38 7.47 1o2fA3 PHE 71 HZ 0.06 0.04 -0.07 -0.04 7.32 7.30 1o2fA3 GLU 72 H -0.09 0.17 0.20 -0.55 8.60 8.33 1o2fA3 GLU 72 HA 0.03 0.16 0.41 -0.75 4.29 4.13 1o2fA3 GLU 72 HB2 0.01 0.07 0.12 -0.04 2.09 2.25 1o2fA3 GLU 72 HB3 -0.04 0.02 0.16 -0.04 1.99 2.10 1o2fA3 GLU 72 HG2 -0.01 -0.13 0.10 -0.04 2.34 2.25 1o2fA3 GLU 72 HG3 0.04 0.07 -0.23 -0.04 2.34 2.18 1o2fA3 THR 73 H 0.21 -0.08 -0.60 -0.55 8.28 7.27 1o2fA3 THR 73 HA 0.08 0.28 0.52 -0.75 4.39 4.52 1o2fA3 THR 73 HB 0.01 -0.06 0.06 -0.04 4.32 4.29 1o2fA3 THR 73 HG23 0.07 0.04 -0.06 -0.04 1.22 1.23 1o2fA3 ASN 74 H 0.13 0.56 -0.59 -0.55 8.53 8.08 1o2fA3 ASN 74 HA 0.06 0.03 0.23 -0.75 4.76 4.33 1o2fA3 ASN 74 HB2 0.12 0.18 -0.10 -0.04 2.88 3.04 1o2fA3 ASN 74 HB3 0.08 -0.11 0.02 -0.04 2.79 2.75 1o2fA3 ASN 74 HD21 0.06 0.06 -0.07 -0.04 7.03 7.04 1o2fA3 ASN 74 HD22 0.09 0.06 -0.31 -0.04 7.74 7.54 1o2fA3 HIS 75 H 0.01 -0.10 -0.19 -0.55 8.41 7.59 1o2fA3 HIS 75 HA -0.92 0.25 0.76 -0.75 4.63 3.96 1o2fA3 HIS 75 HB2 -1.25 0.07 -0.02 -0.04 3.26 2.02 1o2fA3 HIS 75 HB3 -0.88 0.13 -0.35 -0.04 3.20 2.05 1o2fA3 HIS 75 HD2 -0.15 0.29 -0.12 -0.04 6.97 6.95 1o2fA3 HIS 75 HE1 -0.41 -0.03 -0.09 -0.04 7.75 7.18 1o2fA3 ALA 76 H -0.32 -0.02 0.14 -0.55 8.40 7.65 1o2fA3 ALA 76 HA -0.35 0.23 0.71 -0.75 4.34 4.17 1o2fA3 ALA 76 HB3 -0.93 0.01 0.03 -0.04 1.41 0.48 1o2fA3 PHE 77 H -0.76 0.52 0.34 -0.55 8.34 7.89 1o2fA3 PHE 77 HA -0.16 0.28 0.94 -0.75 4.62 4.93 1o2fA3 PHE 77 HB2 -0.11 -0.00 0.05 -0.04 3.15 3.05 1o2fA3 PHE 77 HB3 -0.11 -0.00 -0.27 -0.04 3.06 2.64 1o2fA3 PHE 77 HD2 -0.11 0.01 -0.42 -0.04 7.28 6.71 1o2fA3 PHE 77 HE2 -0.03 -0.01 -0.22 -0.04 7.38 7.07 1o2fA3 PHE 77 HZ -0.02 0.14 -0.15 -0.04 7.32 7.25 1o2fA3 SER 78 H 0.07 0.42 0.37 -0.55 8.46 8.77 1o2fA3 SER 78 HA -0.40 0.30 1.10 -0.75 4.49 4.73 1o2fA3 SER 78 HB2 0.06 0.09 0.08 -0.04 3.95 4.14 1o2fA3 SER 78 HB3 0.06 -0.15 0.25 -0.04 3.93 4.06 1o2fA3 ILE 79 H 0.00 0.53 0.28 -0.55 8.25 8.51 1o2fA3 ILE 79 HA 0.09 0.23 0.90 -0.75 4.18 4.64 1o2fA3 ILE 79 HB 0.24 0.02 -0.26 -0.04 1.89 1.85 1o2fA3 ILE 79 HG12 0.07 -0.05 -0.65 -0.04 1.49 0.82 1o2fA3 ILE 79 HG13 0.06 0.08 -0.38 -0.04 1.21 0.93 1o2fA3 ILE 79 HG23 0.15 -0.01 -0.14 -0.04 0.93 0.89 1o2fA3 ILE 79 HD13 0.07 0.01 -0.29 -0.04 0.88 0.63 1o2fA3 GLU 80 H 0.05 0.54 0.19 -0.55 8.60 8.84 1o2fA3 GLU 80 HA 0.04 0.26 1.08 -0.75 4.29 4.91 1o2fA3 GLU 80 HB2 0.03 0.01 0.13 -0.04 2.09 2.23 1o2fA3 GLU 80 HB3 0.03 0.07 -0.06 -0.04 1.99 1.99 1o2fA3 GLU 80 HG2 0.04 -0.01 -0.12 -0.04 2.34 2.21 1o2fA3 GLU 80 HG3 0.05 -0.09 -0.27 -0.04 2.34 1.99 1o2fA3 SER 81 H 0.03 0.67 0.22 -0.55 8.46 8.84 1o2fA3 SER 81 HA 0.03 0.22 0.36 -0.75 4.49 4.34 1o2fA3 SER 81 HB2 0.02 0.03 0.12 -0.04 3.95 4.08 1o2fA3 SER 81 HB3 0.03 0.10 0.04 -0.04 3.93 4.06 1o2fA3 ASP 82 H 0.02 0.64 0.41 -0.55 8.40 8.92 1o2fA3 ASP 82 HA 0.01 0.13 0.48 -0.75 4.63 4.50 1o2fA3 ASP 82 HB2 0.01 -0.03 0.13 -0.04 2.71 2.78 1o2fA3 ASP 82 HB3 0.01 0.03 0.09 -0.04 2.70 2.78 1o2fA3 SER 83 H 0.02 0.01 -0.25 -0.55 8.46 7.69 1o2fA3 SER 83 HA 0.01 0.16 0.41 -0.75 4.49 4.32 1o2fA3 SER 83 HB2 0.01 -0.02 -0.00 -0.04 3.95 3.90 1o2fA3 SER 83 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 1o2fA3 GLY 84 H 0.02 0.38 -0.89 -0.55 8.43 7.39 1o2fA3 GLY 84 HA2 0.02 0.08 0.17 -0.51 4.01 3.77 1o2fA3 GLY 84 HA3 0.01 0.14 0.56 -0.51 4.01 4.21 1o2fA3 VAL 85 H 0.02 -0.03 -0.18 -0.55 8.24 7.51 1o2fA3 VAL 85 HA 0.02 0.19 0.77 -0.75 4.13 4.36 1o2fA3 VAL 85 HB 0.03 -0.07 -0.03 -0.04 2.12 2.01 1o2fA3 VAL 85 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 1o2fA3 VAL 85 HG23 0.02 0.02 -0.26 -0.04 0.95 0.69 1o2fA3 GLU 86 H 0.03 0.13 0.13 -0.55 8.60 8.35 1o2fA3 GLU 86 HA 0.05 0.23 0.92 -0.75 4.29 4.73 1o2fA3 GLU 86 HB2 0.04 0.06 -0.01 -0.04 2.09 2.14 1o2fA3 GLU 86 HB3 0.05 -0.13 0.08 -0.04 1.99 1.94 1o2fA3 GLU 86 HG2 0.10 0.02 -0.25 -0.04 2.34 2.17 1o2fA3 GLU 86 HG3 0.07 0.03 -0.04 -0.04 2.34 2.35 1o2fA3 LEU 87 H 0.04 0.69 0.39 -0.55 8.37 8.95 1o2fA3 LEU 87 HA 0.05 0.28 1.03 -0.75 4.35 4.96 1o2fA3 LEU 87 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 1o2fA3 LEU 87 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.57 1o2fA3 LEU 87 HG 0.03 0.01 -0.17 -0.04 1.64 1.46 1o2fA3 LEU 87 HD13 0.03 0.04 -0.32 -0.04 0.93 0.64 1o2fA3 LEU 87 HD23 0.04 -0.06 -0.35 -0.04 0.89 0.48 1o2fA3 PHE 88 H 0.06 0.45 0.23 -0.55 8.34 8.53 1o2fA3 PHE 88 HA -0.16 0.18 0.98 -0.75 4.62 4.87 1o2fA3 PHE 88 HB2 -0.01 -0.01 -0.22 -0.04 3.15 2.86 1o2fA3 PHE 88 HB3 0.01 -0.03 0.03 -0.04 3.06 3.04 1o2fA3 PHE 88 HD2 -0.00 -0.03 -0.34 -0.04 7.28 6.87 1o2fA3 PHE 88 HE2 -0.08 -0.03 -0.18 -0.04 7.38 7.05 1o2fA3 PHE 88 HZ -0.18 -0.08 -0.18 -0.04 7.32 6.84 1o2fA3 VAL 89 H -1.07 0.52 0.27 -0.55 8.24 7.41 1o2fA3 VAL 89 HA -0.15 0.31 0.96 -0.75 4.13 4.49 1o2fA3 VAL 89 HB -1.46 -0.08 0.14 -0.04 2.12 0.68 1o2fA3 VAL 89 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.70 1o2fA3 VAL 89 HG23 -0.32 -0.00 -0.11 -0.04 0.95 0.48 1o2fA3 HIS 90 H -0.01 0.61 0.17 -0.55 8.41 8.64 1o2fA3 HIS 90 HA -0.18 0.04 0.91 -0.75 4.63 4.64 1o2fA3 HIS 90 HB2 0.13 -0.06 -0.11 -0.04 3.26 3.19 1o2fA3 HIS 90 HB3 -0.35 0.03 0.17 -0.04 3.20 3.00 1o2fA3 HIS 90 HD2 0.33 -0.03 -0.07 -0.04 6.97 7.16 1o2fA3 HIS 90 HE1 0.07 -0.31 -0.14 -0.04 7.75 7.32 1o2fA3 PHE 91 H 0.03 0.44 0.19 -0.55 8.34 8.44 1o2fA3 PHE 91 HA -0.03 -0.01 0.55 -0.75 4.62 4.38 1o2fA3 PHE 91 HB2 -0.01 -0.06 0.03 -0.04 3.15 3.08 1o2fA3 PHE 91 HB3 0.03 0.02 0.15 -0.04 3.06 3.21 1o2fA3 PHE 91 HD2 0.01 -0.04 -0.32 -0.04 7.28 6.88 1o2fA3 PHE 91 HE2 -0.70 -0.06 -0.12 -0.04 7.38 6.46 1o2fA3 PHE 91 HZ -0.46 -0.03 -0.09 -0.04 7.32 6.70 1o2fA3 GLY 92 H -0.56 0.15 -0.02 -0.55 8.43 7.46 1o2fA3 GLY 92 HA2 -0.22 -0.07 0.05 -0.51 4.01 3.25 1o2fA3 GLY 92 HA3 0.10 -0.01 0.45 -0.51 4.01 4.04 1o2fA3 ILE 93 H -0.02 0.48 0.23 -0.55 8.25 8.39 1o2fA3 ILE 93 HA -0.20 0.12 0.85 -0.75 4.18 4.19 1o2fA3 ILE 93 HB -0.06 -0.01 0.05 -0.04 1.89 1.83 1o2fA3 ILE 93 HG12 -0.19 0.02 -0.33 -0.04 1.49 0.95 1o2fA3 ILE 93 HG13 -0.14 -0.02 -0.17 -0.04 1.21 0.84 1o2fA3 ILE 93 HG23 -0.04 0.00 -0.15 -0.04 0.93 0.70 1o2fA3 ILE 93 HD13 -0.42 0.06 -0.17 -0.04 0.88 0.31 1o2fA3 ASP 94 H 0.11 0.18 0.11 -0.55 8.40 8.25 1o2fA3 ASP 94 HA 0.09 -0.02 0.35 -0.75 4.63 4.30 1o2fA3 ASP 94 HB2 0.04 0.24 -0.04 -0.04 2.71 2.90 1o2fA3 ASP 94 HB3 0.04 -0.01 0.24 -0.04 2.70 2.93 1o2fA3 THR 95 H 0.18 0.15 -0.56 -0.55 8.28 7.51 1o2fA3 THR 95 HA 0.08 0.15 0.40 -0.75 4.39 4.27 1o2fA3 THR 95 HB 0.12 -0.03 -0.06 -0.04 4.32 4.31 1o2fA3 THR 95 HG23 0.34 0.02 -0.05 -0.04 1.22 1.48 1o2fA3 VAL 96 H -0.17 0.04 -0.42 -0.55 8.24 7.14 1o2fA3 VAL 96 HA -0.36 0.04 0.34 -0.75 4.13 3.39 1o2fA3 VAL 96 HB -0.02 0.04 -0.01 -0.04 2.12 2.09 1o2fA3 VAL 96 HG13 -0.21 -0.01 -0.04 -0.04 0.97 0.67 1o2fA3 VAL 96 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 1o2fA3 GLU 97 H -0.02 0.26 -0.47 -0.55 8.60 7.83 1o2fA3 GLU 97 HA 0.01 0.05 0.38 -0.75 4.29 3.97 1o2fA3 GLU 97 HB2 0.02 0.17 0.09 -0.04 2.09 2.33 1o2fA3 GLU 97 HB3 0.02 0.02 0.09 -0.04 1.99 2.09 1o2fA3 GLU 97 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1o2fA3 GLU 97 HG3 0.02 -0.12 0.04 -0.04 2.34 2.23 1o2fA3 LEU 98 H 0.02 0.42 -0.61 -0.55 8.37 7.65 1o2fA3 LEU 98 HA 0.05 0.13 0.54 -0.75 4.35 4.31 1o2fA3 LEU 98 HB2 0.14 0.19 0.11 -0.04 1.64 2.05 1o2fA3 LEU 98 HB3 0.12 -0.02 0.07 -0.04 1.64 1.77 1o2fA3 LEU 98 HG 0.05 -0.00 -0.01 -0.04 1.64 1.64 1o2fA3 LEU 98 HD13 0.05 0.02 -0.16 -0.04 0.93 0.79 1o2fA3 LEU 98 HD23 0.10 0.01 -0.07 -0.04 0.89 0.88 1o2fA3 LYS 99 H 0.02 0.40 -0.42 -0.55 8.42 7.86 1o2fA3 LYS 99 HA 0.04 -0.00 0.29 -0.75 4.32 3.89 1o2fA3 LYS 99 HB2 0.04 0.16 0.03 -0.04 1.87 2.06 1o2fA3 LYS 99 HB3 0.04 -0.05 0.17 -0.04 1.79 1.90 1o2fA3 LYS 99 HG2 0.03 0.14 -0.38 -0.04 1.46 1.21 1o2fA3 LYS 99 HG3 0.03 -0.02 -0.08 -0.04 1.46 1.34 1o2fA3 LYS 99 HD2 0.03 -0.05 0.01 -0.04 1.69 1.63 1o2fA3 LYS 99 HD3 0.02 0.06 0.04 -0.04 1.68 1.76 1o2fA3 LYS 99 HE2 0.02 0.08 0.01 -0.04 2.99 3.06 1o2fA3 LYS 99 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1o2fA3 GLY 100 H 0.11 0.07 -0.18 -0.55 8.43 7.88 1o2fA3 GLY 100 HA2 0.23 0.31 0.30 -0.51 4.01 4.33 1o2fA3 GLY 100 HA3 0.12 0.11 0.57 -0.51 4.01 4.31 1o2fA3 GLU 101 H 0.11 0.37 -0.59 -0.55 8.60 7.95 1o2fA3 GLU 101 HA 0.04 -0.00 0.45 -0.75 4.29 4.02 1o2fA3 GLU 101 HB2 0.04 0.27 0.15 -0.04 2.09 2.51 1o2fA3 GLU 101 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 1o2fA3 GLU 101 HG2 -0.00 -0.07 0.06 -0.04 2.34 2.28 1o2fA3 GLU 101 HG3 0.02 0.03 0.04 -0.04 2.34 2.38 1o2fA3 GLY 102 H -0.04 0.18 0.23 -0.55 8.43 8.24 1o2fA3 GLY 102 HA2 -0.18 -0.07 0.38 -0.51 4.01 3.63 1o2fA3 GLY 102 HA3 -0.42 0.15 0.74 -0.51 4.01 3.97 1o2fA3 PHE 103 H 0.05 0.48 -0.14 -0.55 8.34 8.17 1o2fA3 PHE 103 HA 0.02 0.25 1.09 -0.75 4.62 5.22 1o2fA3 PHE 103 HB2 0.04 0.05 0.00 -0.04 3.15 3.21 1o2fA3 PHE 103 HB3 0.04 0.07 0.11 -0.04 3.06 3.24 1o2fA3 PHE 103 HD2 -0.02 -0.03 -0.26 -0.04 7.28 6.93 1o2fA3 PHE 103 HE2 -0.55 -0.04 -0.13 -0.04 7.38 6.62 1o2fA3 PHE 103 HZ -0.02 -0.01 -0.12 -0.04 7.32 7.13 1o2fA3 LYS 104 H 0.17 0.32 0.21 -0.55 8.42 8.56 1o2fA3 LYS 104 HA 0.07 0.14 0.82 -0.75 4.32 4.59 1o2fA3 LYS 104 HB2 0.01 -0.11 0.14 -0.04 1.87 1.88 1o2fA3 LYS 104 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 1o2fA3 LYS 104 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.29 1o2fA3 LYS 104 HG3 0.03 0.28 -0.52 -0.04 1.46 1.22 1o2fA3 LYS 104 HD2 -0.00 0.24 -0.14 -0.04 1.69 1.75 1o2fA3 LYS 104 HD3 -0.03 -0.05 -0.16 -0.04 1.68 1.39 1o2fA3 LYS 104 HE2 -0.04 -0.04 -0.21 -0.04 2.99 2.66 1o2fA3 LYS 104 HE3 -0.02 0.02 -0.55 -0.04 2.99 2.40 1o2fA3 ARG 105 H 0.06 0.17 0.10 -0.55 8.46 8.23 1o2fA3 ARG 105 HA 0.03 0.01 0.60 -0.75 4.34 4.22 1o2fA3 ARG 105 HB2 0.01 0.09 0.07 -0.04 1.90 2.03 1o2fA3 ARG 105 HB3 0.04 -0.04 0.12 -0.04 1.80 1.88 1o2fA3 ARG 105 HG2 0.03 -0.04 0.16 -0.04 1.67 1.78 1o2fA3 ARG 105 HG3 0.01 0.06 0.08 -0.04 1.67 1.78 1o2fA3 ARG 105 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 1o2fA3 ARG 105 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 1o2fA3 ILE 106 H -0.02 0.51 0.43 -0.55 8.25 8.61 1o2fA3 ILE 106 HA -0.02 0.15 0.81 -0.75 4.18 4.36 1o2fA3 ILE 106 HB -0.04 -0.02 -0.30 -0.04 1.89 1.49 1o2fA3 ILE 106 HG12 -0.01 0.14 -0.06 -0.04 1.49 1.52 1o2fA3 ILE 106 HG13 -0.03 -0.09 -0.15 -0.04 1.21 0.90 1o2fA3 ILE 106 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1o2fA3 ILE 106 HD13 -0.02 0.02 -0.16 -0.04 0.88 0.68 1o2fA3 ALA 107 H -0.06 0.23 0.24 -0.55 8.40 8.26 1o2fA3 ALA 107 HA -0.05 0.18 0.78 -0.75 4.34 4.50 1o2fA3 ALA 107 HB3 -0.11 0.02 0.12 -0.04 1.41 1.40 1o2fA3 GLU 108 H -0.04 0.13 0.15 -0.55 8.60 8.30 1o2fA3 GLU 108 HA -0.02 0.19 0.86 -0.75 4.29 4.57 1o2fA3 GLU 108 HB2 -0.02 0.00 -0.05 -0.04 2.09 1.99 1o2fA3 GLU 108 HB3 -0.01 0.01 0.06 -0.04 1.99 2.02 1o2fA3 GLU 108 HG2 -0.01 0.10 -0.23 -0.04 2.34 2.15 1o2fA3 GLU 108 HG3 -0.02 -0.06 -0.13 -0.04 2.34 2.08 1o2fA3 GLU 109 H -0.01 0.14 0.11 -0.55 8.60 8.30 1o2fA3 GLU 109 HA -0.00 -0.02 0.28 -0.75 4.29 3.79 1o2fA3 GLU 109 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 1o2fA3 GLU 109 HB3 0.01 0.25 0.00 -0.04 1.99 2.22 1o2fA3 GLU 109 HG2 0.01 -0.06 0.11 -0.04 2.34 2.36 1o2fA3 GLU 109 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 1o2fA3 GLY 110 H 0.00 0.39 0.08 -0.55 8.43 8.36 1o2fA3 GLY 110 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 1o2fA3 GLY 110 HA3 0.00 0.09 0.60 -0.51 4.01 4.20 1o2fA3 GLN 111 H -0.02 0.26 -0.39 -0.55 8.47 7.78 1o2fA3 GLN 111 HA -0.01 0.04 0.47 -0.75 4.36 4.10 1o2fA3 GLN 111 HB2 -0.03 0.03 0.13 -0.04 2.15 2.24 1o2fA3 GLN 111 HB3 -0.04 -0.09 0.08 -0.04 2.02 1.92 1o2fA3 GLN 111 HG2 -0.03 0.20 -0.15 -0.04 2.40 2.38 1o2fA3 GLN 111 HG3 -0.02 -0.01 0.09 -0.04 2.39 2.41 1o2fA3 GLN 111 HE21 -0.04 0.06 -0.00 -0.04 6.97 6.95 1o2fA3 GLN 111 HE22 -0.04 0.04 0.02 -0.04 7.69 7.68 1o2fA3 ARG 112 H -0.01 0.12 0.25 -0.55 8.46 8.27 1o2fA3 ARG 112 HA -0.01 0.17 0.88 -0.75 4.34 4.63 1o2fA3 ARG 112 HB2 -0.00 -0.01 0.21 -0.04 1.90 2.05 1o2fA3 ARG 112 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 1o2fA3 ARG 112 HG2 0.00 0.04 0.06 -0.04 1.67 1.73 1o2fA3 ARG 112 HG3 0.00 -0.00 0.02 -0.04 1.67 1.64 1o2fA3 ARG 112 HD2 0.00 0.01 0.03 -0.04 3.22 3.21 1o2fA3 ARG 112 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 1o2fA3 VAL 113 H -0.01 0.67 0.41 -0.55 8.24 8.76 1o2fA3 VAL 113 HA -0.02 0.19 0.96 -0.75 4.13 4.51 1o2fA3 VAL 113 HB -0.03 0.02 0.04 -0.04 2.12 2.10 1o2fA3 VAL 113 HG13 -0.06 0.04 -0.32 -0.04 0.97 0.60 1o2fA3 VAL 113 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.73 1o2fA3 LYS 114 H -0.01 0.18 0.18 -0.55 8.42 8.22 1o2fA3 LYS 114 HA 0.00 0.08 0.90 -0.75 4.32 4.55 1o2fA3 LYS 114 HB2 -0.00 0.04 0.03 -0.04 1.87 1.90 1o2fA3 LYS 114 HB3 0.00 0.01 0.09 -0.04 1.79 1.85 1o2fA3 LYS 114 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.42 1o2fA3 LYS 114 HG3 -0.00 -0.05 -0.34 -0.04 1.46 1.02 1o2fA3 LYS 114 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.67 1o2fA3 LYS 114 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1o2fA3 LYS 114 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1o2fA3 LYS 114 HE3 -0.01 -0.10 0.04 -0.04 2.99 2.88 1o2fA3 VAL 115 H 0.01 0.06 -0.01 -0.55 8.24 7.75 1o2fA3 VAL 115 HA 0.02 0.11 0.12 -0.75 4.13 3.63 1o2fA3 VAL 115 HB 0.01 0.02 0.03 -0.04 2.12 2.13 1o2fA3 VAL 115 HG13 0.02 0.05 -0.20 -0.04 0.97 0.80 1o2fA3 VAL 115 HG23 0.02 -0.03 -0.09 -0.04 0.95 0.81 1o2fA3 GLY 116 H 0.02 0.57 0.20 -0.55 8.43 8.68 1o2fA3 GLY 116 HA2 0.02 -0.03 0.30 -0.51 4.01 3.78 1o2fA3 GLY 116 HA3 0.01 0.18 0.61 -0.51 4.01 4.30 1o2fA3 ASP 117 H -0.01 0.47 -0.29 -0.55 8.40 8.03 1o2fA3 ASP 117 HA -0.02 0.04 0.42 -0.75 4.63 4.31 1o2fA3 ASP 117 HB2 -0.03 0.02 0.16 -0.04 2.71 2.82 1o2fA3 ASP 117 HB3 -0.05 0.09 -0.02 -0.04 2.70 2.68 1o2fA3 THR 118 H -0.03 0.11 0.18 -0.55 8.28 7.98 1o2fA3 THR 118 HA -0.04 0.07 0.48 -0.75 4.39 4.15 1o2fA3 THR 118 HB -0.04 0.00 0.04 -0.04 4.32 4.28 1o2fA3 THR 118 HG23 -0.04 -0.01 -0.17 -0.04 1.22 0.96 1o2fA3 VAL 119 H -0.08 0.65 0.44 -0.55 8.24 8.71 1o2fA3 VAL 119 HA -0.17 0.11 0.84 -0.75 4.13 4.16 1o2fA3 VAL 119 HB -0.37 0.11 0.00 -0.04 2.12 1.82 1o2fA3 VAL 119 HG13 -0.71 -0.03 -0.18 -0.04 0.97 0.02 1o2fA3 VAL 119 HG23 -0.47 0.01 -0.26 -0.04 0.95 0.20 1o2fA3 ILE 120 H -0.02 0.38 0.34 -0.55 8.25 8.40 1o2fA3 ILE 120 HA 0.02 0.23 0.85 -0.75 4.18 4.52 1o2fA3 ILE 120 HB 0.15 -0.08 -0.09 -0.04 1.89 1.83 1o2fA3 ILE 120 HG12 0.06 0.04 -0.13 -0.04 1.49 1.42 1o2fA3 ILE 120 HG13 -0.02 0.20 -0.49 -0.04 1.21 0.86 1o2fA3 ILE 120 HG23 0.24 0.02 -0.24 -0.04 0.93 0.91 1o2fA3 ILE 120 HD13 0.09 -0.01 -0.37 -0.04 0.88 0.55 1o2fA3 GLU 121 H 0.04 0.48 0.30 -0.55 8.60 8.87 1o2fA3 GLU 121 HA -0.20 0.10 1.17 -0.75 4.29 4.61 1o2fA3 GLU 121 HB2 -0.06 0.00 0.15 -0.04 2.09 2.14 1o2fA3 GLU 121 HB3 -0.17 0.12 0.16 -0.04 1.99 2.06 1o2fA3 GLU 121 HG2 -0.11 0.01 0.02 -0.04 2.34 2.21 1o2fA3 GLU 121 HG3 -0.05 -0.13 -0.23 -0.04 2.34 1.88 1o2fA3 PHE 122 H -0.92 0.42 0.13 -0.55 8.34 7.42 1o2fA3 PHE 122 HA -0.23 0.50 1.15 -0.75 4.62 5.28 1o2fA3 PHE 122 HB2 -0.65 0.01 -0.06 -0.04 3.15 2.40 1o2fA3 PHE 122 HB3 -0.21 0.01 -0.19 -0.04 3.06 2.62 1o2fA3 PHE 122 HD2 -0.06 -0.01 -0.45 -0.04 7.28 6.73 1o2fA3 PHE 122 HE2 0.15 0.18 -0.35 -0.04 7.38 7.32 1o2fA3 PHE 122 HZ 0.18 -0.15 -0.24 -0.04 7.32 7.08 1o2fA3 ASP 123 H -0.20 0.54 0.25 -0.55 8.40 8.44 1o2fA3 ASP 123 HA -0.03 0.15 0.88 -0.75 4.63 4.88 1o2fA3 ASP 123 HB2 -0.09 0.08 0.10 -0.04 2.71 2.77 1o2fA3 ASP 123 HB3 -0.11 -0.04 0.28 -0.04 2.70 2.79 1o2fA3 LEU 124 H 0.16 0.31 0.12 -0.55 8.37 8.41 1o2fA3 LEU 124 HA 0.20 0.04 0.33 -0.75 4.35 4.17 1o2fA3 LEU 124 HB2 0.33 0.21 0.14 -0.04 1.64 2.27 1o2fA3 LEU 124 HB3 0.13 0.01 0.10 -0.04 1.64 1.84 1o2fA3 LEU 124 HG 0.11 -0.03 -0.17 -0.04 1.64 1.51 1o2fA3 LEU 124 HD13 0.20 -0.02 -0.04 -0.04 0.93 1.03 1o2fA3 LEU 124 HD23 0.18 0.06 -0.19 -0.04 0.89 0.90 1o2fA3 PRO 125 HA 0.03 0.10 0.35 -0.51 4.44 4.42 1o2fA3 PRO 125 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 1o2fA3 PRO 125 HB3 0.02 0.07 0.06 -0.04 2.02 2.13 1o2fA3 PRO 125 HG2 0.01 0.06 0.05 -0.04 2.03 2.12 1o2fA3 PRO 125 HG3 0.03 0.08 0.06 -0.04 2.03 2.17 1o2fA3 PRO 125 HD2 0.03 0.02 -0.00 -0.04 3.68 3.68 1o2fA3 PRO 125 HD3 0.07 0.16 0.17 -0.04 3.65 4.01 1o2fA3 LEU 126 H -0.00 0.11 -0.33 -0.55 8.37 7.59 1o2fA3 LEU 126 HA -0.01 0.09 0.42 -0.75 4.35 4.10 1o2fA3 LEU 126 HB2 -0.03 0.00 0.06 -0.04 1.64 1.64 1o2fA3 LEU 126 HB3 -0.05 -0.02 0.12 -0.04 1.64 1.65 1o2fA3 LEU 126 HG -0.10 0.08 -0.29 -0.04 1.64 1.30 1o2fA3 LEU 126 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1o2fA3 LEU 126 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 1o2fA3 LEU 127 H -0.02 0.51 -0.12 -0.55 8.37 8.18 1o2fA3 LEU 127 HA -0.00 0.03 0.49 -0.75 4.35 4.12 1o2fA3 LEU 127 HB2 0.05 0.08 0.13 -0.04 1.64 1.86 1o2fA3 LEU 127 HB3 0.14 -0.06 -0.01 -0.04 1.64 1.67 1o2fA3 LEU 127 HG -0.23 0.04 0.11 -0.04 1.64 1.51 1o2fA3 LEU 127 HD13 -0.70 -0.02 -0.19 -0.04 0.93 -0.02 1o2fA3 LEU 127 HD23 -0.32 0.01 -0.03 -0.04 0.89 0.51 1o2fA3 GLU 128 H 0.04 0.76 -0.04 -0.55 8.60 8.81 1o2fA3 GLU 128 HA 0.04 -0.03 0.35 -0.75 4.29 3.90 1o2fA3 GLU 128 HB2 0.04 0.04 0.13 -0.04 2.09 2.25 1o2fA3 GLU 128 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 1o2fA3 GLU 128 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 1o2fA3 GLU 128 HG3 0.06 0.02 -0.01 -0.04 2.34 2.37 1o2fA3 GLU 129 H 0.02 0.22 -0.58 -0.55 8.60 7.71 1o2fA3 GLU 129 HA 0.01 0.07 0.59 -0.75 4.29 4.21 1o2fA3 GLU 129 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1o2fA3 GLU 129 HB3 0.01 0.07 0.12 -0.04 1.99 2.15 1o2fA3 GLU 129 HG2 0.01 0.00 -0.24 -0.04 2.34 2.07 1o2fA3 GLU 129 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1o2fA3 LYS 130 H 0.02 0.35 -0.01 -0.55 8.42 8.22 1o2fA3 LYS 130 HA 0.02 0.13 0.79 -0.75 4.32 4.51 1o2fA3 LYS 130 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 1o2fA3 LYS 130 HB3 0.02 -0.07 0.03 -0.04 1.79 1.74 1o2fA3 LYS 130 HG2 0.01 -0.02 -0.25 -0.04 1.46 1.16 1o2fA3 LYS 130 HG3 0.00 0.01 0.01 -0.04 1.46 1.44 1o2fA3 LYS 130 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1o2fA3 LYS 130 HD3 0.01 0.00 0.01 -0.04 1.68 1.67 1o2fA3 LYS 130 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 1o2fA3 LYS 130 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 1o2fA3 ALA 131 H 0.04 0.59 0.11 -0.55 8.40 8.60 1o2fA3 ALA 131 HA 0.06 0.01 0.55 -0.75 4.34 4.22 1o2fA3 ALA 131 HB3 0.11 -0.02 -0.01 -0.04 1.41 1.45 1o2fA3 LYS 132 H 0.04 0.16 0.17 -0.55 8.42 8.23 1o2fA3 LYS 132 HA 0.01 0.09 0.35 -0.75 4.32 4.01 1o2fA3 LYS 132 HB2 0.02 0.01 0.17 -0.04 1.87 2.03 1o2fA3 LYS 132 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 1o2fA3 LYS 132 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1o2fA3 LYS 132 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.36 1o2fA3 LYS 132 HD2 0.00 0.07 0.23 -0.04 1.69 1.95 1o2fA3 LYS 132 HD3 0.01 0.03 0.07 -0.04 1.68 1.74 1o2fA3 LYS 132 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 1o2fA3 LYS 132 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 1o2fA3 SER 133 H 0.02 0.11 -0.27 -0.55 8.46 7.77 1o2fA3 SER 133 HA -0.02 0.17 0.47 -0.75 4.49 4.36 1o2fA3 SER 133 HB2 -0.04 0.18 0.10 -0.04 3.95 4.15 1o2fA3 SER 133 HB3 -0.05 -0.06 -0.14 -0.04 3.93 3.64 1o2fA3 THR 134 H -0.07 0.23 0.11 -0.55 8.28 8.01 1o2fA3 THR 134 HA -0.15 0.15 0.73 -0.75 4.39 4.35 1o2fA3 THR 134 HB -0.22 -0.01 0.12 -0.04 4.32 4.16 1o2fA3 THR 134 HG23 0.07 0.03 -0.17 -0.04 1.22 1.11 1o2fA3 LEU 135 H -0.15 -0.03 -0.26 -0.55 8.37 7.39 1o2fA3 LEU 135 HA -0.20 0.08 0.28 -0.75 4.35 3.75 1o2fA3 LEU 135 HB2 -0.16 -0.03 -0.00 -0.04 1.64 1.41 1o2fA3 LEU 135 HB3 -0.18 0.00 -0.14 -0.04 1.64 1.28 1o2fA3 LEU 135 HG -0.10 -0.04 -0.00 -0.04 1.64 1.45 1o2fA3 LEU 135 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.77 1o2fA3 LEU 135 HD23 -0.10 -0.01 -0.19 -0.04 0.89 0.55 1o2fA3 THR 136 H -0.25 0.25 0.22 -0.55 8.28 7.95 1o2fA3 THR 136 HA -0.32 0.44 1.11 -0.75 4.39 4.87 1o2fA3 THR 136 HB -0.25 0.00 0.26 -0.04 4.32 4.29 1o2fA3 THR 136 HG23 -0.10 0.04 -0.24 -0.04 1.22 0.87 1o2fA3 PRO 137 HA -0.13 0.13 0.53 -0.51 4.44 4.45 1o2fA3 PRO 137 HB2 -0.25 -0.02 -0.07 -0.04 2.28 1.89 1o2fA3 PRO 137 HB3 -0.19 0.02 -0.06 -0.04 2.02 1.74 1o2fA3 PRO 137 HG2 -1.71 -0.02 0.02 -0.04 2.03 0.28 1o2fA3 PRO 137 HG3 -0.70 -0.03 -0.07 -0.04 2.03 1.19 1o2fA3 PRO 137 HD2 -0.42 0.46 0.37 -0.04 3.68 4.05 1o2fA3 PRO 137 HD3 -0.45 0.26 -0.02 -0.04 3.65 3.40 1o2fA3 VAL 138 H -0.03 0.87 0.29 -0.55 8.24 8.83 1o2fA3 VAL 138 HA -0.00 0.26 0.98 -0.75 4.13 4.61 1o2fA3 VAL 138 HB -0.02 -0.02 0.02 -0.04 2.12 2.06 1o2fA3 VAL 138 HG13 -0.03 0.03 -0.15 -0.04 0.97 0.78 1o2fA3 VAL 138 HG23 0.01 -0.06 0.05 -0.04 0.95 0.90 1o2fA3 VAL 139 H 0.11 0.47 0.11 -0.55 8.24 8.38 1o2fA3 VAL 139 HA 0.05 0.18 0.81 -0.75 4.13 4.42 1o2fA3 VAL 139 HB 0.06 -0.01 -0.48 -0.04 2.12 1.65 1o2fA3 VAL 139 HG13 0.14 0.02 -0.48 -0.04 0.97 0.62 1o2fA3 VAL 139 HG23 0.17 0.02 -0.25 -0.04 0.95 0.85 1o2fA3 ILE 140 H 0.04 0.93 0.34 -0.55 8.25 9.00 1o2fA3 ILE 140 HA 0.05 0.26 0.96 -0.75 4.18 4.69 1o2fA3 ILE 140 HB 0.02 0.11 0.26 -0.04 1.89 2.24 1o2fA3 ILE 140 HG12 0.02 -0.03 -0.07 -0.04 1.49 1.37 1o2fA3 ILE 140 HG13 0.03 0.02 -0.09 -0.04 1.21 1.13 1o2fA3 ILE 140 HG23 0.02 -0.04 -0.13 -0.04 0.93 0.75 1o2fA3 ILE 140 HD13 0.03 -0.00 -0.23 -0.04 0.88 0.63 1o2fA3 SER 141 H 0.06 0.57 0.24 -0.55 8.46 8.78 1o2fA3 SER 141 HA 0.01 0.23 0.73 -0.75 4.49 4.71 1o2fA3 SER 141 HB2 0.05 -0.04 -0.02 -0.04 3.95 3.90 1o2fA3 SER 141 HB3 0.01 0.10 0.09 -0.04 3.93 4.09 1o2fA3 ASN 142 H 0.03 0.09 -0.28 -0.55 8.53 7.82 1o2fA3 ASN 142 HA 0.02 0.23 0.70 -0.75 4.76 4.96 1o2fA3 ASN 142 HB2 0.03 -0.09 0.15 -0.04 2.88 2.92 1o2fA3 ASN 142 HB3 0.02 -0.00 0.03 -0.04 2.79 2.80 1o2fA3 ASN 142 HD21 0.01 0.09 0.07 -0.04 7.03 7.16 1o2fA3 ASN 142 HD22 0.02 -0.08 0.04 -0.04 7.74 7.68 1o2fA3 MET 143 H 0.01 0.24 -0.44 -0.55 8.47 7.73 1o2fA3 MET 143 HA 0.01 0.01 0.31 -0.75 4.52 4.09 1o2fA3 MET 143 HB2 -0.00 0.03 0.03 -0.04 2.15 2.17 1o2fA3 MET 143 HB3 -0.00 0.06 -0.02 -0.04 2.03 2.03 1o2fA3 MET 143 HG2 0.00 0.16 0.17 -0.04 2.63 2.93 1o2fA3 MET 143 HG3 -0.00 0.06 0.07 -0.04 2.56 2.64 1o2fA3 MET 143 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 1o2fA3 ASP 144 H 0.00 0.10 -0.37 -0.55 8.40 7.58 1o2fA3 ASP 144 HA 0.00 0.11 0.45 -0.75 4.63 4.44 1o2fA3 ASP 144 HB2 0.00 0.01 0.10 -0.04 2.71 2.79 1o2fA3 ASP 144 HB3 -0.00 0.00 0.07 -0.04 2.70 2.73 1o2fA3 GLU 145 H 0.01 0.76 -0.32 -0.55 8.60 8.50 1o2fA3 GLU 145 HA 0.01 0.19 0.87 -0.75 4.29 4.60 1o2fA3 GLU 145 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 1o2fA3 GLU 145 HB3 0.01 -0.07 0.19 -0.04 1.99 2.07 1o2fA3 GLU 145 HG2 0.01 0.04 -0.03 -0.04 2.34 2.31 1o2fA3 GLU 145 HG3 0.01 -0.06 -0.17 -0.04 2.34 2.07 1o2fA3 ILE 146 H 0.01 0.49 -0.18 -0.55 8.25 8.02 1o2fA3 ILE 146 HA 0.01 -0.11 1.07 -0.75 4.18 4.39 1o2fA3 ILE 146 HB 0.01 -0.05 0.01 -0.04 1.89 1.82 1o2fA3 ILE 146 HG12 0.01 0.05 0.01 -0.04 1.49 1.52 1o2fA3 ILE 146 HG13 0.01 0.08 -0.19 -0.04 1.21 1.07 1o2fA3 ILE 146 HG23 0.01 0.04 -0.28 -0.04 0.93 0.66 1o2fA3 ILE 146 HD13 0.01 -0.01 -0.24 -0.04 0.88 0.59 1o2fA3 LYS 147 H 0.01 0.06 0.23 -0.55 8.42 8.16 1o2fA3 LYS 147 HA 0.00 0.16 0.48 -0.75 4.32 4.21 1o2fA3 LYS 147 HB2 0.00 -0.10 0.01 -0.04 1.87 1.75 1o2fA3 LYS 147 HB3 0.00 -0.08 -0.01 -0.04 1.79 1.66 1o2fA3 LYS 147 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.37 1o2fA3 LYS 147 HG3 0.00 0.04 -0.08 -0.04 1.46 1.38 1o2fA3 LYS 147 HD2 0.00 0.08 0.07 -0.04 1.69 1.80 1o2fA3 LYS 147 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1o2fA3 LYS 147 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1o2fA3 LYS 147 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1o2fA3 GLU 148 H 0.01 0.04 0.14 -0.55 8.60 8.25 1o2fA3 GLU 148 HA 0.00 0.24 0.76 -0.75 4.29 4.55 1o2fA3 GLU 148 HB2 0.00 -0.06 -0.25 -0.04 2.09 1.75 1o2fA3 GLU 148 HB3 0.00 -0.01 -0.12 -0.04 1.99 1.83 1o2fA3 GLU 148 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1o2fA3 GLU 148 HG3 0.00 0.06 0.19 -0.04 2.34 2.56 1o2fA3 LEU 149 H 0.00 0.25 0.11 -0.55 8.37 8.19 1o2fA3 LEU 149 HA 0.01 0.17 0.93 -0.75 4.35 4.71 1o2fA3 LEU 149 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.55 1o2fA3 LEU 149 HB3 0.01 0.02 0.15 -0.04 1.64 1.77 1o2fA3 LEU 149 HG 0.01 0.01 -0.06 -0.04 1.64 1.56 1o2fA3 LEU 149 HD13 0.01 0.00 -0.08 -0.04 0.93 0.82 1o2fA3 LEU 149 HD23 0.01 -0.01 -0.25 -0.04 0.89 0.60 1o2fA3 ILE 150 H 0.01 0.78 0.28 -0.55 8.25 8.77 1o2fA3 ILE 150 HA 0.00 0.14 0.92 -0.75 4.18 4.49 1o2fA3 ILE 150 HB 0.01 -0.04 0.21 -0.04 1.89 2.03 1o2fA3 ILE 150 HG12 0.00 0.03 -0.11 -0.04 1.49 1.37 1o2fA3 ILE 150 HG13 0.00 -0.05 -0.21 -0.04 1.21 0.91 1o2fA3 ILE 150 HG23 0.00 0.02 -0.11 -0.04 0.93 0.80 1o2fA3 ILE 150 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 1o2fA3 LYS 151 H 0.00 0.17 0.16 -0.55 8.42 8.20 1o2fA3 LYS 151 HA 0.00 0.06 0.68 -0.75 4.32 4.31 1o2fA3 LYS 151 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 1o2fA3 LYS 151 HB3 0.00 0.07 0.08 -0.04 1.79 1.91 1o2fA3 LYS 151 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.28 1o2fA3 LYS 151 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 1o2fA3 LYS 151 HD2 0.00 -0.04 0.08 -0.04 1.69 1.69 1o2fA3 LYS 151 HD3 0.00 0.11 0.03 -0.04 1.68 1.78 1o2fA3 LYS 151 HE2 0.01 -0.02 0.10 -0.04 2.99 3.04 1o2fA3 LYS 151 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 1o2fA3 LEU 152 H 0.00 0.45 0.31 -0.55 8.37 8.59 1o2fA3 LEU 152 HA 0.00 0.12 0.70 -0.75 4.35 4.43 1o2fA3 LEU 152 HB2 0.01 0.11 0.05 -0.04 1.64 1.77 1o2fA3 LEU 152 HB3 0.00 -0.05 0.13 -0.04 1.64 1.68 1o2fA3 LEU 152 HG 0.01 0.01 -0.31 -0.04 1.64 1.31 1o2fA3 LEU 152 HD13 0.01 -0.01 -0.35 -0.04 0.93 0.54 1o2fA3 LEU 152 HD23 0.00 0.01 -0.20 -0.04 0.89 0.66 1o2fA3 SER 153 H 0.00 0.19 0.18 -0.55 8.46 8.28 1o2fA3 SER 153 HA -0.00 0.16 0.82 -0.75 4.49 4.71 1o2fA3 SER 153 HB2 0.00 -0.03 -0.04 -0.04 3.95 3.85 1o2fA3 SER 153 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 1o2fA3 GLY 154 H -0.00 0.12 0.19 -0.55 8.43 8.19 1o2fA3 GLY 154 HA2 -0.00 0.00 0.38 -0.51 4.01 3.89 1o2fA3 GLY 154 HA3 0.00 0.22 0.86 -0.51 4.01 4.58 1o2fA3 SER 155 H 0.00 0.11 0.23 -0.55 8.46 8.26 1o2fA3 SER 155 HA 0.01 0.16 0.90 -0.75 4.49 4.80 1o2fA3 SER 155 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 1o2fA3 SER 155 HB3 0.01 0.05 0.11 -0.04 3.93 4.05 1o2fA3 VAL 156 H 0.01 0.66 0.40 -0.55 8.24 8.77 1o2fA3 VAL 156 HA 0.02 0.21 0.94 -0.75 4.13 4.54 1o2fA3 VAL 156 HB 0.02 -0.04 -0.04 -0.04 2.12 2.02 1o2fA3 VAL 156 HG13 0.01 0.08 -0.39 -0.04 0.97 0.63 1o2fA3 VAL 156 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.78 1o2fA3 THR 157 H 0.02 0.16 0.15 -0.55 8.28 8.06 1o2fA3 THR 157 HA 0.03 0.10 0.95 -0.75 4.39 4.72 1o2fA3 THR 157 HB 0.02 -0.04 0.10 -0.04 4.32 4.36 1o2fA3 THR 157 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 1o2fA3 VAL 158 H 0.05 0.05 -0.05 -0.55 8.24 7.73 1o2fA3 VAL 158 HA 0.06 0.06 -0.10 -0.75 4.13 3.40 1o2fA3 VAL 158 HB 0.08 -0.20 0.01 -0.04 2.12 1.96 1o2fA3 VAL 158 HG13 0.03 0.00 -0.03 -0.04 0.97 0.93 1o2fA3 VAL 158 HG23 0.06 0.06 -0.27 -0.04 0.95 0.76 1o2fA3 GLY 159 H 0.05 0.68 0.08 -0.55 8.43 8.68 1o2fA3 GLY 159 HA2 0.03 0.00 0.19 -0.51 4.01 3.72 1o2fA3 GLY 159 HA3 0.02 0.01 0.33 -0.51 4.01 3.86 1o2fA3 GLU 160 H 0.03 0.14 -0.21 -0.55 8.60 8.01 1o2fA3 GLU 160 HA 0.02 0.15 0.76 -0.75 4.29 4.47 1o2fA3 GLU 160 HB2 0.02 0.12 -0.34 -0.04 2.09 1.84 1o2fA3 GLU 160 HB3 0.02 -0.11 -0.01 -0.04 1.99 1.85 1o2fA3 GLU 160 HG2 0.01 -0.06 -0.07 -0.04 2.34 2.18 1o2fA3 GLU 160 HG3 0.01 -0.02 0.06 -0.04 2.34 2.36 1o2fA3 THR 161 H 0.02 0.31 0.20 -0.55 8.28 8.26 1o2fA3 THR 161 HA 0.01 0.21 0.70 -0.75 4.39 4.56 1o2fA3 THR 161 HB 0.02 -0.15 0.20 -0.04 4.32 4.35 1o2fA3 THR 161 HG23 0.01 0.13 0.01 -0.04 1.22 1.33 1o2fA3 PRO 162 HA 0.02 0.10 0.38 -0.51 4.44 4.43 1o2fA3 PRO 162 HB2 0.01 0.01 -0.11 -0.04 2.28 2.15 1o2fA3 PRO 162 HB3 0.01 -0.00 -0.03 -0.04 2.02 1.95 1o2fA3 PRO 162 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1o2fA3 PRO 162 HG3 0.01 0.06 0.05 -0.04 2.03 2.10 1o2fA3 PRO 162 HD2 0.01 0.08 0.24 -0.04 3.68 3.96 1o2fA3 PRO 162 HD3 0.01 0.37 0.36 -0.04 3.65 4.35 1o2fA3 VAL 163 H 0.02 0.76 0.38 -0.55 8.24 8.84 1o2fA3 VAL 163 HA 0.01 0.21 0.87 -0.75 4.13 4.46 1o2fA3 VAL 163 HB 0.01 -0.04 -0.03 -0.04 2.12 2.02 1o2fA3 VAL 163 HG13 0.02 0.01 -0.22 -0.04 0.97 0.74 1o2fA3 VAL 163 HG23 0.02 0.05 -0.17 -0.04 0.95 0.81 1o2fA3 ILE 164 H 0.01 0.20 0.29 -0.55 8.25 8.21 1o2fA3 ILE 164 HA 0.01 0.31 0.93 -0.75 4.18 4.67 1o2fA3 ILE 164 HB 0.01 -0.08 0.00 -0.04 1.89 1.78 1o2fA3 ILE 164 HG12 0.01 0.02 -0.08 -0.04 1.49 1.40 1o2fA3 ILE 164 HG13 0.01 0.02 -0.67 -0.04 1.21 0.53 1o2fA3 ILE 164 HG23 0.01 0.01 -0.22 -0.04 0.93 0.68 1o2fA3 ILE 164 HD13 0.01 -0.03 -0.07 -0.04 0.88 0.76 1o2fA3 ARG 165 H 0.01 0.57 0.27 -0.55 8.46 8.75 1o2fA3 ARG 165 HA 0.01 0.30 1.09 -0.75 4.34 4.99 1o2fA3 ARG 165 HB2 0.01 0.04 0.05 -0.04 1.90 1.95 1o2fA3 ARG 165 HB3 0.01 -0.03 -0.02 -0.04 1.80 1.72 1o2fA3 ARG 165 HG2 0.01 0.02 -0.09 -0.04 1.67 1.56 1o2fA3 ARG 165 HG3 0.01 0.02 -0.07 -0.04 1.67 1.59 1o2fA3 ARG 165 HD2 0.01 0.00 -0.13 -0.04 3.22 3.06 1o2fA3 ARG 165 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.10 1o2fA3 ILE 166 H 0.01 0.74 0.36 -0.55 8.25 8.81 1o2fA3 ILE 166 HA 0.01 0.43 1.20 -0.75 4.18 5.07 1o2fA3 ILE 166 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 1o2fA3 ILE 166 HG12 0.01 0.16 0.04 -0.04 1.49 1.66 1o2fA3 ILE 166 HG13 0.01 -0.15 -0.11 -0.04 1.21 0.92 1o2fA3 ILE 166 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 1o2fA3 ILE 166 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.69 1o2fA3 LYS 167 H 0.01 0.39 0.37 -0.55 8.42 8.63 1o2fA3 LYS 167 HA 0.01 0.27 0.99 -0.75 4.32 4.83 1o2fA3 LYS 167 HB2 0.01 0.09 -0.03 -0.04 1.87 1.89 1o2fA3 LYS 167 HB3 0.01 -0.08 0.04 -0.04 1.79 1.71 1o2fA3 LYS 167 HG2 0.01 -0.05 0.06 -0.04 1.46 1.44 1o2fA3 LYS 167 HG3 0.01 0.13 0.15 -0.04 1.46 1.71 1o2fA3 LYS 167 HD2 0.00 0.07 -0.02 -0.04 1.69 1.71 1o2fA3 LYS 167 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1o2fA3 LYS 167 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 1o2fA3 LYS 167 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 1o2fA3 LYS 168 H 0.01 0.38 0.10 -0.55 8.42 8.35 1o2fA3 LYS 168 HA 0.01 0.10 0.24 -0.75 4.32 3.91 1o2fA3 LYS 168 HB2 0.01 0.02 0.04 -0.04 1.87 1.89 1o2fA3 LYS 168 HB3 0.01 -0.07 -0.16 -0.04 1.79 1.52 1o2fA3 LYS 168 HG2 0.01 0.11 0.13 -0.04 1.46 1.67 1o2fA3 LYS 168 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 1o2fA3 LYS 168 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1o2fA3 LYS 168 HD3 0.01 -0.07 -0.10 -0.04 1.68 1.48 1o2fA3 LYS 168 HE2 0.01 0.10 -0.02 -0.04 2.99 3.03 1o2fA3 LYS 168 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89