============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 23 1.000 22.422 28.072 39.581 -99.200 -91.000 PHE 36 1.000 22.522 34.350 40.496 -99.200 -91.000 TYR 38 0.840 25.337 35.835 45.589 -99.200 -91.000 TYR 40 0.840 33.247 42.958 43.849 -99.200 -91.000 PHE 65 1.000 28.025 32.586 33.289 -99.200 -91.000 TYR 70 0.840 27.838 47.035 36.229 -99.200 -91.000 PHE 78 1.000 27.206 35.572 39.519 -99.200 -91.000 PHE 80 1.000 21.393 29.533 31.633 -99.200 -91.000 TYR 89 0.840 22.200 25.068 23.236 -99.200 -91.000 PHE 97 1.000 24.784 30.508 36.918 -99.200 -91.000 PHE 117 1.000 19.859 37.037 46.865 -99.200 -91.000 PHE 123 1.000 17.456 30.464 39.729 -99.200 -91.000 PHE 135 1.000 19.646 33.502 44.555 -99.200 -91.000 PHE 136 1.000 21.388 28.764 51.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aohA1 ALA 5 HA -0.12 -0.01 0.20 -0.75 4.34 3.66 1aohA1 ALA 5 HB3 -0.12 -0.04 -0.24 -0.04 1.41 0.97 1aohA1 VAL 6 H -0.27 0.56 0.24 -0.55 8.24 8.22 1aohA1 VAL 6 HA -0.19 0.21 0.69 -0.75 4.13 4.10 1aohA1 VAL 6 HB -0.69 -0.04 0.09 -0.04 2.12 1.44 1aohA1 VAL 6 HG13 -0.43 -0.03 -0.24 -0.04 0.97 0.22 1aohA1 VAL 6 HG23 -0.09 0.02 -0.08 -0.04 0.95 0.76 1aohA1 ARG 7 H -0.18 0.69 0.34 -0.55 8.46 8.76 1aohA1 ARG 7 HA -0.18 0.28 1.03 -0.75 4.34 4.71 1aohA1 ARG 7 HB2 -0.09 -0.12 0.08 -0.04 1.90 1.74 1aohA1 ARG 7 HB3 0.05 0.00 -0.01 -0.04 1.80 1.80 1aohA1 ARG 7 HG2 0.06 0.01 -0.16 -0.04 1.67 1.53 1aohA1 ARG 7 HG3 -0.08 0.13 -0.31 -0.04 1.67 1.37 1aohA1 ARG 7 HD2 -0.06 -0.04 -0.08 -0.04 3.22 3.00 1aohA1 ARG 7 HD3 -0.02 0.03 -0.10 -0.04 3.22 3.09 1aohA1 ILE 8 H -0.36 0.69 0.40 -0.55 8.25 8.43 1aohA1 ILE 8 HA -0.06 0.35 1.09 -0.75 4.18 4.81 1aohA1 ILE 8 HB -1.12 -0.08 0.12 -0.04 1.89 0.77 1aohA1 ILE 8 HG12 -0.94 -0.02 -0.13 -0.04 1.49 0.35 1aohA1 ILE 8 HG13 -0.91 0.04 -0.21 -0.04 1.21 0.09 1aohA1 ILE 8 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.65 1aohA1 ILE 8 HD13 -1.69 -0.01 -0.26 -0.04 0.88 -1.12 1aohA1 LYS 9 H 0.08 0.65 0.28 -0.55 8.42 8.87 1aohA1 LYS 9 HA 0.21 0.19 0.98 -0.75 4.32 4.95 1aohA1 VAL 10 H 0.13 0.41 0.04 -0.55 8.24 8.27 1aohA1 VAL 10 HA -0.01 0.13 0.91 -0.75 4.13 4.41 1aohA1 VAL 10 HB 0.05 -0.03 0.05 -0.04 2.12 2.16 1aohA1 VAL 10 HG13 0.01 0.06 -0.03 -0.04 0.97 0.97 1aohA1 VAL 10 HG23 -0.46 -0.00 -0.05 -0.04 0.95 0.40 1aohA1 ASP 11 H 0.02 0.64 0.20 -0.55 8.40 8.71 1aohA1 ASP 11 HA 0.02 0.06 0.51 -0.75 4.63 4.47 1aohA1 ASP 11 HB2 0.02 -0.02 0.10 -0.04 2.71 2.77 1aohA1 ASP 11 HB3 0.01 0.06 -0.06 -0.04 2.70 2.67 1aohA1 THR 12 H 0.02 0.21 0.19 -0.55 8.28 8.16 1aohA1 THR 12 HA 0.05 0.25 0.87 -0.75 4.39 4.80 1aohA1 THR 12 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 1aohA1 THR 12 HG23 0.04 -0.01 -0.27 -0.04 1.22 0.93 1aohA1 VAL 13 H 0.03 0.62 0.31 -0.55 8.24 8.66 1aohA1 VAL 13 HA 0.02 0.16 0.97 -0.75 4.13 4.52 1aohA1 VAL 13 HB 0.01 0.04 0.08 -0.04 2.12 2.21 1aohA1 VAL 13 HG13 0.01 0.06 -0.13 -0.04 0.97 0.87 1aohA1 VAL 13 HG23 0.02 0.03 -0.15 -0.04 0.95 0.81 1aohA1 ASN 14 H 0.01 0.16 0.19 -0.55 8.53 8.34 1aohA1 ASN 14 HA 0.02 0.23 0.90 -0.75 4.76 5.15 1aohA1 ASN 14 HB2 0.01 -0.04 0.12 -0.04 2.88 2.93 1aohA1 ASN 14 HB3 0.01 0.04 0.00 -0.04 2.79 2.81 1aohA1 ASN 14 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 1aohA1 ASN 14 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 1aohA1 ALA 15 H 0.02 0.62 0.27 -0.55 8.40 8.76 1aohA1 ALA 15 HA 0.01 0.10 0.67 -0.75 4.34 4.37 1aohA1 ALA 15 HB3 0.02 0.01 -0.21 -0.04 1.41 1.19 1aohA1 LYS 16 H 0.01 0.16 0.17 -0.55 8.42 8.21 1aohA1 LYS 16 HA 0.01 0.41 0.87 -0.75 4.32 4.86 1aohA1 PRO 17 HA 0.02 0.03 0.31 -0.51 4.44 4.29 1aohA1 PRO 17 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 1aohA1 PRO 17 HB3 0.01 0.12 0.04 -0.04 2.02 2.15 1aohA1 PRO 17 HG2 0.01 0.06 0.04 -0.04 2.03 2.10 1aohA1 PRO 17 HG3 0.02 0.08 -0.03 -0.04 2.03 2.06 1aohA1 PRO 17 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 1aohA1 PRO 17 HD3 0.01 0.28 0.17 -0.04 3.65 4.06 1aohA1 GLY 18 H 0.02 0.74 0.09 -0.55 8.43 8.73 1aohA1 GLY 18 HA2 0.01 -0.07 0.36 -0.51 4.01 3.81 1aohA1 GLY 18 HA3 0.01 0.11 0.68 -0.51 4.01 4.30 1aohA1 ASP 19 H 0.01 0.57 -0.23 -0.55 8.40 8.20 1aohA1 ASP 19 HA 0.01 0.05 0.45 -0.75 4.63 4.38 1aohA1 ASP 19 HB2 0.01 0.03 0.08 -0.04 2.71 2.80 1aohA1 ASP 19 HB3 0.01 0.03 -0.16 -0.04 2.70 2.54 1aohA1 THR 20 H 0.01 0.19 0.19 -0.55 8.28 8.11 1aohA1 THR 20 HA 0.01 0.16 0.84 -0.75 4.39 4.64 1aohA1 THR 20 HB 0.00 -0.03 0.16 -0.04 4.32 4.42 1aohA1 THR 20 HG23 -0.00 -0.01 -0.19 -0.04 1.22 0.98 1aohA1 VAL 21 H 0.01 0.78 0.31 -0.55 8.24 8.78 1aohA1 VAL 21 HA 0.01 0.16 0.96 -0.75 4.13 4.50 1aohA1 VAL 21 HB 0.01 -0.02 -0.18 -0.04 2.12 1.89 1aohA1 VAL 21 HG13 0.02 0.02 -0.16 -0.04 0.97 0.81 1aohA1 VAL 21 HG23 0.01 0.01 -0.18 -0.04 0.95 0.76 1aohA1 ARG 22 H 0.00 0.20 0.16 -0.55 8.46 8.27 1aohA1 ARG 22 HA 0.00 0.33 0.95 -0.75 4.34 4.87 1aohA1 ARG 22 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.96 1aohA1 ARG 22 HB3 -0.01 -0.02 -0.06 -0.04 1.80 1.67 1aohA1 ARG 22 HG2 -0.01 0.03 -0.14 -0.04 1.67 1.51 1aohA1 ARG 22 HG3 -0.01 -0.04 -0.28 -0.04 1.67 1.31 1aohA1 ARG 22 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 1aohA1 ARG 22 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.14 1aohA1 ILE 23 H 0.01 0.75 0.21 -0.55 8.25 8.68 1aohA1 ILE 23 HA 0.02 0.24 1.01 -0.75 4.18 4.69 1aohA1 ILE 23 HB 0.04 -0.11 0.15 -0.04 1.89 1.92 1aohA1 ILE 23 HG12 0.03 0.06 -0.29 -0.04 1.49 1.25 1aohA1 ILE 23 HG13 0.02 -0.03 -0.46 -0.04 1.21 0.70 1aohA1 ILE 23 HG23 0.03 0.00 -0.07 -0.04 0.93 0.85 1aohA1 ILE 23 HD13 0.04 -0.02 -0.21 -0.04 0.88 0.65 1aohA1 PRO 24 HA -0.00 0.18 0.71 -0.51 4.44 4.81 1aohA1 PRO 24 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.25 1aohA1 PRO 24 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 1aohA1 PRO 24 HG2 -0.01 0.05 0.03 -0.04 2.03 2.06 1aohA1 PRO 24 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.98 1aohA1 PRO 24 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 1aohA1 PRO 24 HD3 0.00 0.31 -0.13 -0.04 3.65 3.79 1aohA1 VAL 25 H 0.01 0.59 0.38 -0.55 8.24 8.67 1aohA1 VAL 25 HA 0.02 0.25 0.89 -0.75 4.13 4.54 1aohA1 VAL 25 HB 0.13 -0.14 0.16 -0.04 2.12 2.22 1aohA1 VAL 25 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1aohA1 VAL 25 HG23 0.05 0.02 -0.14 -0.04 0.95 0.83 1aohA1 ARG 26 H 0.05 0.79 0.30 -0.55 8.46 9.04 1aohA1 ARG 26 HA -0.00 0.11 1.25 -0.75 4.34 4.95 1aohA1 ARG 26 HB2 0.02 0.02 0.03 -0.04 1.90 1.93 1aohA1 ARG 26 HB3 0.02 0.07 -0.02 -0.04 1.80 1.83 1aohA1 ARG 26 HG2 -0.01 -0.05 -0.22 -0.04 1.67 1.35 1aohA1 ARG 26 HG3 0.00 -0.08 -0.34 -0.04 1.67 1.21 1aohA1 ARG 26 HD2 -0.01 0.03 -0.10 -0.04 3.22 3.09 1aohA1 ARG 26 HD3 -0.01 0.00 -0.10 -0.04 3.22 3.07 1aohA1 PHE 27 H 0.12 0.60 0.44 -0.55 8.34 8.95 1aohA1 PHE 27 HA -0.09 0.38 1.03 -0.75 4.62 5.19 1aohA1 PHE 27 HB2 -0.01 -0.03 0.13 -0.04 3.15 3.20 1aohA1 PHE 27 HB3 -0.02 0.02 -0.07 -0.04 3.06 2.95 1aohA1 PHE 27 HD2 -0.07 0.07 -0.31 -0.04 7.28 6.92 1aohA1 PHE 27 HE2 -0.36 -0.00 -0.15 -0.04 7.38 6.82 1aohA1 PHE 27 HZ -1.08 0.01 -0.16 -0.04 7.32 6.04 1aohA1 SER 28 H -0.03 0.66 0.38 -0.55 8.46 8.93 1aohA1 SER 28 HA 0.02 0.01 0.73 -0.75 4.49 4.49 1aohA1 SER 28 HB2 -0.03 -0.01 0.11 -0.04 3.95 3.97 1aohA1 SER 28 HB3 -0.02 0.04 -0.11 -0.04 3.93 3.80 1aohA1 GLY 29 H -0.01 0.11 0.15 -0.55 8.43 8.13 1aohA1 GLY 29 HA2 -0.03 0.03 0.27 -0.51 4.01 3.77 1aohA1 GLY 29 HA3 -0.06 0.29 0.55 -0.51 4.01 4.28 1aohA1 ILE 30 H 0.02 -0.08 -0.23 -0.55 8.25 7.41 1aohA1 ILE 30 HA 0.02 0.11 0.20 -0.75 4.18 3.76 1aohA1 ILE 30 HB 0.06 -0.14 -0.31 -0.04 1.89 1.45 1aohA1 ILE 30 HG12 0.11 -0.14 -0.39 -0.04 1.49 1.03 1aohA1 ILE 30 HG13 0.17 0.23 -0.32 -0.04 1.21 1.25 1aohA1 ILE 30 HG23 0.08 0.03 -0.43 -0.04 0.93 0.57 1aohA1 ILE 30 HD13 0.15 0.01 -0.19 -0.04 0.88 0.81 1aohA1 PRO 31 HA 0.01 0.11 0.43 -0.51 4.44 4.49 1aohA1 PRO 31 HB2 0.03 -0.16 0.08 -0.04 2.28 2.18 1aohA1 PRO 31 HB3 0.01 0.11 0.10 -0.04 2.02 2.20 1aohA1 PRO 31 HG2 0.06 0.15 -0.07 -0.04 2.03 2.13 1aohA1 PRO 31 HG3 0.04 0.05 0.02 -0.04 2.03 2.10 1aohA1 PRO 31 HD2 0.07 0.03 -0.05 -0.04 3.68 3.69 1aohA1 PRO 31 HD3 0.02 0.23 0.13 -0.04 3.65 3.99 1aohA1 SER 32 H 0.02 0.15 0.15 -0.55 8.46 8.23 1aohA1 SER 32 HA 0.02 0.16 0.45 -0.75 4.49 4.38 1aohA1 SER 32 HB2 0.02 -0.06 0.11 -0.04 3.95 3.98 1aohA1 SER 32 HB3 0.02 0.04 0.04 -0.04 3.93 3.99 1aohA1 LYS 33 H 0.03 0.03 -0.19 -0.55 8.42 7.74 1aohA1 LYS 33 HA 0.04 0.15 0.51 -0.75 4.32 4.26 1aohA1 LYS 33 HB2 0.04 0.04 0.05 -0.04 1.87 1.96 1aohA1 LYS 33 HB3 0.04 -0.20 0.20 -0.04 1.79 1.79 1aohA1 LYS 33 HG2 0.02 -0.03 0.01 -0.04 1.46 1.43 1aohA1 LYS 33 HG3 0.02 0.00 0.03 -0.04 1.46 1.48 1aohA1 LYS 33 HD2 0.02 0.08 -0.03 -0.04 1.69 1.73 1aohA1 LYS 33 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 1aohA1 LYS 33 HE2 0.02 0.06 -0.03 -0.04 2.99 2.99 1aohA1 LYS 33 HE3 0.03 -0.16 0.01 -0.04 2.99 2.82 1aohA1 GLY 34 H 0.05 0.43 -0.79 -0.55 8.43 7.57 1aohA1 GLY 34 HA2 0.08 0.19 0.28 -0.51 4.01 4.04 1aohA1 GLY 34 HA3 0.09 0.05 0.25 -0.51 4.01 3.88 1aohA1 ILE 35 H 0.14 0.51 0.18 -0.55 8.25 8.53 1aohA1 ILE 35 HA 0.12 0.24 0.78 -0.75 4.18 4.57 1aohA1 ILE 35 HB 0.12 -0.07 0.10 -0.04 1.89 2.01 1aohA1 ILE 35 HG12 0.12 -0.04 -0.35 -0.04 1.49 1.18 1aohA1 ILE 35 HG13 0.17 -0.03 -0.15 -0.04 1.21 1.16 1aohA1 ILE 35 HG23 -0.05 -0.00 -0.21 -0.04 0.93 0.62 1aohA1 ILE 35 HD13 0.20 0.05 -0.17 -0.04 0.88 0.92 1aohA1 ALA 36 H 0.12 0.49 0.18 -0.55 8.40 8.64 1aohA1 ALA 36 HA 0.18 -0.01 0.62 -0.75 4.34 4.38 1aohA1 ALA 36 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 1aohA1 ASN 37 H 0.11 0.38 0.12 -0.55 8.53 8.59 1aohA1 ASN 37 HA 0.03 0.18 0.51 -0.75 4.76 4.72 1aohA1 ASN 37 HB2 -0.01 0.14 0.19 -0.04 2.88 3.17 1aohA1 ASN 37 HB3 -0.05 0.03 -0.13 -0.04 2.79 2.59 1aohA1 ASN 37 HD21 0.04 0.01 -0.08 -0.04 7.03 6.95 1aohA1 ASN 37 HD22 0.02 -0.01 -0.21 -0.04 7.74 7.50 1aohA1 CYS 38 H 0.18 0.69 0.33 -0.55 8.50 9.15 1aohA1 CYS 38 HA 0.00 0.23 0.28 -0.75 4.58 4.33 1aohA1 CYS 38 HB2 -0.66 0.06 0.14 -0.04 2.97 2.47 1aohA1 CYS 38 HB3 -0.93 0.05 0.04 -0.04 2.97 2.09 1aohA1 ASP 39 H 0.26 0.62 0.38 -0.55 8.40 9.11 1aohA1 ASP 39 HA 0.06 0.45 1.00 -0.75 4.63 5.38 1aohA1 ASP 39 HB2 0.07 0.07 0.17 -0.04 2.71 2.98 1aohA1 ASP 39 HB3 0.08 0.00 0.03 -0.04 2.70 2.77 1aohA1 PHE 40 H -0.07 0.55 0.44 -0.55 8.34 8.70 1aohA1 PHE 40 HA 0.14 0.09 0.70 -0.75 4.62 4.80 1aohA1 PHE 40 HB2 0.13 0.08 0.19 -0.04 3.15 3.52 1aohA1 PHE 40 HB3 0.31 0.05 0.08 -0.04 3.06 3.46 1aohA1 PHE 40 HD2 0.55 0.03 -0.38 -0.04 7.28 7.45 1aohA1 PHE 40 HE2 -0.18 0.00 -0.20 -0.04 7.38 6.96 1aohA1 PHE 40 HZ -0.01 -0.02 -0.17 -0.04 7.32 7.08 1aohA1 VAL 41 H 0.17 0.64 0.45 -0.55 8.24 8.96 1aohA1 VAL 41 HA 0.34 0.40 1.25 -0.75 4.13 5.37 1aohA1 VAL 41 HB -0.04 -0.12 0.15 -0.04 2.12 2.07 1aohA1 VAL 41 HG13 0.09 0.02 -0.12 -0.04 0.97 0.91 1aohA1 VAL 41 HG23 0.08 -0.01 -0.17 -0.04 0.95 0.81 1aohA1 TYR 42 H 0.45 0.61 0.44 -0.55 8.29 9.24 1aohA1 TYR 42 HA 0.16 0.14 0.92 -0.75 4.56 5.03 1aohA1 TYR 42 HB2 0.49 -0.05 -0.01 -0.04 3.06 3.45 1aohA1 TYR 42 HB3 0.29 0.09 -0.12 -0.04 2.98 3.19 1aohA1 TYR 42 HD2 0.47 -0.04 -0.57 -0.04 7.15 6.97 1aohA1 TYR 42 HE2 0.24 0.03 -0.15 -0.04 6.85 6.93 1aohA1 SER 43 H 0.21 0.76 0.34 -0.55 8.46 9.22 1aohA1 SER 43 HA 0.24 0.30 1.14 -0.75 4.49 5.42 1aohA1 SER 43 HB2 0.08 0.15 0.24 -0.04 3.95 4.37 1aohA1 SER 43 HB3 0.06 -0.05 0.07 -0.04 3.93 3.97 1aohA1 TYR 44 H 0.15 0.60 0.32 -0.55 8.29 8.81 1aohA1 TYR 44 HA 0.10 0.31 0.73 -0.75 4.56 4.95 1aohA1 TYR 44 HB2 0.08 -0.05 0.02 -0.04 3.06 3.07 1aohA1 TYR 44 HB3 0.12 0.02 -0.30 -0.04 2.98 2.78 1aohA1 TYR 44 HD2 0.06 0.03 -0.37 -0.04 7.15 6.83 1aohA1 TYR 44 HE2 0.03 0.10 -0.22 -0.04 6.85 6.71 1aohA1 ASP 45 H 0.14 0.18 0.10 -0.55 8.40 8.28 1aohA1 ASP 45 HA -0.17 0.30 1.02 -0.75 4.63 5.02 1aohA1 ASP 45 HB2 0.01 0.09 0.06 -0.04 2.71 2.83 1aohA1 ASP 45 HB3 0.04 -0.03 0.24 -0.04 2.70 2.90 1aohA1 PRO 46 HA 0.06 0.38 0.48 -0.51 4.44 4.85 1aohA1 PRO 46 HB2 -0.05 0.01 0.06 -0.04 2.28 2.27 1aohA1 PRO 46 HB3 -0.20 -0.04 0.13 -0.04 2.02 1.87 1aohA1 PRO 46 HG2 -0.14 0.00 0.10 -0.04 2.03 1.95 1aohA1 PRO 46 HG3 -0.25 0.32 0.20 -0.04 2.03 2.26 1aohA1 PRO 46 HD2 -0.28 0.14 0.34 -0.04 3.68 3.84 1aohA1 PRO 46 HD3 -0.96 0.17 0.01 -0.04 3.65 2.82 1aohA1 ASN 47 H -0.05 0.08 -0.34 -0.55 8.53 7.67 1aohA1 ASN 47 HA 0.00 0.13 0.53 -0.75 4.76 4.66 1aohA1 VAL 48 H 0.02 0.30 -0.22 -0.55 8.24 7.79 1aohA1 VAL 48 HA 0.03 0.17 0.95 -0.75 4.13 4.53 1aohA1 VAL 48 HB 0.05 0.00 0.13 -0.04 2.12 2.26 1aohA1 VAL 48 HG13 0.04 0.00 -0.09 -0.04 0.97 0.89 1aohA1 VAL 48 HG23 0.02 -0.01 -0.08 -0.04 0.95 0.85 1aohA1 LEU 49 H 0.11 0.52 0.21 -0.55 8.37 8.66 1aohA1 LEU 49 HA 0.08 0.32 0.99 -0.75 4.35 4.99 1aohA1 LEU 49 HB2 0.26 -0.06 -0.04 -0.04 1.64 1.77 1aohA1 LEU 49 HB3 0.10 -0.02 -0.21 -0.04 1.64 1.47 1aohA1 LEU 49 HG 0.11 -0.05 -0.14 -0.04 1.64 1.52 1aohA1 LEU 49 HD13 0.12 -0.01 -0.14 -0.04 0.93 0.85 1aohA1 LEU 49 HD23 0.06 0.04 -0.24 -0.04 0.89 0.71 1aohA1 GLU 50 H 0.06 0.67 0.21 -0.55 8.60 8.99 1aohA1 GLU 50 HA 0.12 0.14 0.82 -0.75 4.29 4.62 1aohA1 ILE 51 H 0.05 0.17 0.04 -0.55 8.25 7.96 1aohA1 ILE 51 HA -0.06 0.06 0.58 -0.75 4.18 4.01 1aohA1 ILE 51 HB -0.14 -0.01 0.07 -0.04 1.89 1.77 1aohA1 ILE 51 HG12 -0.34 0.03 -0.09 -0.04 1.49 1.05 1aohA1 ILE 51 HG13 -0.76 -0.01 -0.13 -0.04 1.21 0.27 1aohA1 ILE 51 HG23 -0.16 -0.00 -0.22 -0.04 0.93 0.50 1aohA1 ILE 51 HD13 -0.27 -0.01 -0.24 -0.04 0.88 0.33 1aohA1 ILE 52 H -0.03 0.66 0.50 -0.55 8.25 8.82 1aohA1 ILE 52 HA -0.02 0.08 0.57 -0.75 4.18 4.06 1aohA1 ILE 52 HB -0.02 0.03 0.04 -0.04 1.89 1.91 1aohA1 ILE 52 HG12 -0.01 0.03 0.02 -0.04 1.49 1.49 1aohA1 ILE 52 HG13 -0.00 -0.04 -0.14 -0.04 1.21 0.99 1aohA1 ILE 52 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1aohA1 ILE 52 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 1aohA1 GLU 53 H -0.04 0.43 0.30 -0.55 8.60 8.74 1aohA1 GLU 53 HA -0.05 0.11 0.42 -0.75 4.29 4.02 1aohA1 ILE 54 H -0.02 0.30 0.05 -0.55 8.25 8.03 1aohA1 ILE 54 HA 0.01 0.25 0.88 -0.75 4.18 4.56 1aohA1 ILE 54 HB -0.04 -0.01 0.04 -0.04 1.89 1.84 1aohA1 ILE 54 HG12 -0.05 -0.00 -0.02 -0.04 1.49 1.38 1aohA1 ILE 54 HG13 -0.11 -0.08 -0.46 -0.04 1.21 0.52 1aohA1 ILE 54 HG23 0.19 0.01 -0.26 -0.04 0.93 0.83 1aohA1 ILE 54 HD13 -0.34 -0.00 -0.16 -0.04 0.88 0.33 1aohA1 GLU 55 H -0.01 0.59 0.15 -0.55 8.60 8.79 1aohA1 GLU 55 HA -0.03 0.21 0.89 -0.75 4.29 4.62 1aohA1 GLU 55 HB2 -0.09 -0.10 -0.01 -0.04 2.09 1.85 1aohA1 GLU 55 HB3 -0.10 0.14 0.02 -0.04 1.99 2.01 1aohA1 GLU 55 HG2 -0.04 0.02 -0.07 -0.04 2.34 2.21 1aohA1 GLU 55 HG3 -0.03 -0.03 -0.10 -0.04 2.34 2.14 1aohA1 PRO 56 HA -1.69 0.06 0.45 -0.51 4.44 2.75 1aohA1 PRO 56 HB2 -0.29 0.07 0.02 -0.04 2.28 2.04 1aohA1 PRO 56 HB3 -0.48 0.03 0.08 -0.04 2.02 1.61 1aohA1 PRO 56 HG2 -0.09 -0.03 0.04 -0.04 2.03 1.91 1aohA1 PRO 56 HG3 -0.01 0.09 -0.00 -0.04 2.03 2.06 1aohA1 PRO 56 HD2 -0.13 0.07 0.20 -0.04 3.68 3.78 1aohA1 PRO 56 HD3 -0.03 0.18 0.25 -0.04 3.65 4.01 1aohA1 GLY 57 H -0.73 0.62 0.21 -0.55 8.43 7.99 1aohA1 GLY 57 HA2 -0.23 0.07 0.38 -0.51 4.01 3.73 1aohA1 GLY 57 HA3 -0.28 0.02 -0.25 -0.51 4.01 2.99 1aohA1 GLU 58 H -0.13 0.07 0.13 -0.55 8.60 8.12 1aohA1 GLU 58 HA -0.10 0.12 0.31 -0.75 4.29 3.87 1aohA1 GLU 58 HB2 -0.06 0.04 0.03 -0.04 2.09 2.06 1aohA1 GLU 58 HB3 -0.07 -0.01 0.12 -0.04 1.99 1.98 1aohA1 GLU 58 HG2 -0.09 0.03 0.20 -0.04 2.34 2.45 1aohA1 GLU 58 HG3 -0.06 0.08 -0.20 -0.04 2.34 2.12 1aohA1 LEU 59 H -0.14 0.39 -0.33 -0.55 8.37 7.74 1aohA1 LEU 59 HA -0.05 0.07 0.44 -0.75 4.35 4.05 1aohA1 LEU 59 HB2 -0.14 0.02 -0.10 -0.04 1.64 1.38 1aohA1 LEU 59 HB3 -0.06 -0.07 -0.01 -0.04 1.64 1.46 1aohA1 LEU 59 HG -0.08 -0.03 -0.54 -0.04 1.64 0.94 1aohA1 LEU 59 HD13 -0.05 -0.03 -0.19 -0.04 0.93 0.62 1aohA1 LEU 59 HD23 -0.01 0.00 -0.44 -0.04 0.89 0.41 1aohA1 ILE 60 H -0.18 0.52 -0.36 -0.55 8.25 7.68 1aohA1 ILE 60 HA -0.03 0.01 0.58 -0.75 4.18 3.99 1aohA1 ILE 60 HB -0.19 0.15 0.14 -0.04 1.89 1.96 1aohA1 ILE 60 HG12 -0.43 0.05 0.10 -0.04 1.49 1.17 1aohA1 ILE 60 HG13 -0.59 -0.07 0.09 -0.04 1.21 0.59 1aohA1 ILE 60 HG23 0.07 -0.02 0.00 -0.04 0.93 0.94 1aohA1 ILE 60 HD13 -0.23 -0.00 -0.10 -0.04 0.88 0.51 1aohA1 VAL 61 H 0.06 0.24 0.11 -0.55 8.24 8.09 1aohA1 VAL 61 HA -0.05 0.21 0.46 -0.75 4.13 4.01 1aohA1 VAL 61 HB 0.02 -0.04 0.07 -0.04 2.12 2.14 1aohA1 VAL 61 HG13 0.03 0.05 -0.07 -0.04 0.97 0.94 1aohA1 VAL 61 HG23 0.15 0.03 -0.05 -0.04 0.95 1.04 1aohA1 ASP 62 H -0.07 0.02 -0.18 -0.55 8.40 7.62 1aohA1 ASP 62 HA -1.21 0.05 0.33 -0.75 4.63 3.05 1aohA1 ASP 62 HB2 -0.08 -0.03 0.09 -0.04 2.71 2.65 1aohA1 ASP 62 HB3 -0.09 0.02 -0.14 -0.04 2.70 2.45 1aohA1 PRO 63 HA -0.11 0.13 0.43 -0.51 4.44 4.39 1aohA1 PRO 63 HB2 -0.06 -0.03 -0.04 -0.04 2.28 2.11 1aohA1 PRO 63 HB3 -0.05 0.03 0.08 -0.04 2.02 2.05 1aohA1 PRO 63 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 1aohA1 PRO 63 HG3 -0.08 0.10 0.10 -0.04 2.03 2.10 1aohA1 PRO 63 HD2 -0.62 -0.01 0.16 -0.04 3.68 3.18 1aohA1 PRO 63 HD3 -0.73 0.21 0.19 -0.04 3.65 3.28 1aohA1 ASN 64 H -0.13 0.05 -0.50 -0.55 8.53 7.41 1aohA1 ASN 64 HA -0.03 0.19 0.66 -0.75 4.76 4.82 1aohA1 ASN 64 HB2 -0.01 -0.06 0.16 -0.04 2.88 2.93 1aohA1 ASN 64 HB3 -0.00 -0.00 0.09 -0.04 2.79 2.83 1aohA1 ASN 64 HD21 0.01 0.03 -0.06 -0.04 7.03 6.98 1aohA1 ASN 64 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 1aohA1 PRO 65 HA -0.01 -0.00 0.35 -0.51 4.44 4.27 1aohA1 PRO 65 HB2 -0.03 -0.02 0.08 -0.04 2.28 2.27 1aohA1 PRO 65 HB3 -0.08 0.05 0.08 -0.04 2.02 2.02 1aohA1 PRO 65 HG2 -0.07 0.02 0.03 -0.04 2.03 1.98 1aohA1 PRO 65 HG3 -0.08 0.26 0.00 -0.04 2.03 2.18 1aohA1 PRO 65 HD2 -0.04 0.02 0.10 -0.04 3.68 3.73 1aohA1 PRO 65 HD3 -0.06 0.37 -0.37 -0.04 3.65 3.55 1aohA1 THR 66 H 0.02 0.12 -0.22 -0.55 8.28 7.65 1aohA1 THR 66 HA 0.12 0.29 0.46 -0.75 4.39 4.50 1aohA1 THR 66 HB 0.03 0.05 0.16 -0.04 4.32 4.52 1aohA1 THR 66 HG23 0.03 0.00 0.08 -0.04 1.22 1.29 1aohA1 LYS 67 H 0.03 0.55 -0.34 -0.55 8.42 8.10 1aohA1 LYS 67 HA 0.03 0.12 0.61 -0.75 4.32 4.33 1aohA1 LYS 67 HB2 0.04 0.10 0.13 -0.04 1.87 2.09 1aohA1 LYS 67 HB3 0.05 -0.03 0.09 -0.04 1.79 1.85 1aohA1 LYS 67 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 1aohA1 LYS 67 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 1aohA1 LYS 67 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 1aohA1 LYS 67 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1aohA1 LYS 67 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1aohA1 LYS 67 HE3 0.02 -0.01 0.00 -0.04 2.99 2.97 1aohA1 SER 68 H 0.10 0.39 -0.03 -0.55 8.46 8.37 1aohA1 SER 68 HA -0.01 0.39 0.99 -0.75 4.49 5.11 1aohA1 SER 68 HB2 0.20 0.10 0.15 -0.04 3.95 4.37 1aohA1 SER 68 HB3 0.23 -0.03 0.02 -0.04 3.93 4.12 1aohA1 PHE 69 H 0.21 0.32 0.12 -0.55 8.34 8.44 1aohA1 PHE 69 HA 0.16 0.28 1.11 -0.75 4.62 5.42 1aohA1 PHE 69 HB2 0.15 -0.07 -0.06 -0.04 3.15 3.13 1aohA1 PHE 69 HB3 0.01 0.03 0.06 -0.04 3.06 3.13 1aohA1 PHE 69 HD2 -0.13 -0.02 -0.18 -0.04 7.28 6.91 1aohA1 PHE 69 HE2 -0.60 0.02 -0.28 -0.04 7.38 6.48 1aohA1 PHE 69 HZ -0.08 -0.09 -0.27 -0.04 7.32 6.84 1aohA1 ASP 70 H -0.57 0.70 0.42 -0.55 8.40 8.41 1aohA1 ASP 70 HA -0.23 0.11 0.81 -0.75 4.63 4.57 1aohA1 ASP 70 HB2 -0.09 0.10 -0.31 -0.04 2.71 2.37 1aohA1 ASP 70 HB3 -0.15 -0.05 -0.07 -0.04 2.70 2.39 1aohA1 THR 71 H -0.24 0.32 0.27 -0.55 8.28 8.08 1aohA1 THR 71 HA -0.35 0.28 0.96 -0.75 4.39 4.52 1aohA1 THR 71 HB -0.47 0.02 0.04 -0.04 4.32 3.86 1aohA1 THR 71 HG23 -0.48 -0.03 -0.20 -0.04 1.22 0.47 1aohA1 ALA 72 H -0.25 0.54 0.31 -0.55 8.40 8.45 1aohA1 ALA 72 HA -0.27 0.16 0.83 -0.75 4.34 4.30 1aohA1 ALA 72 HB3 -0.16 0.01 0.00 -0.04 1.41 1.22 1aohA1 VAL 73 H -0.38 0.23 0.13 -0.55 8.24 7.68 1aohA1 VAL 73 HA -0.23 0.24 1.05 -0.75 4.13 4.43 1aohA1 VAL 73 HB -0.19 0.03 0.11 -0.04 2.12 2.03 1aohA1 VAL 73 HG13 -0.07 0.00 -0.12 -0.04 0.97 0.74 1aohA1 VAL 73 HG23 -0.25 -0.01 -0.16 -0.04 0.95 0.49 1aohA1 TYR 74 H 0.06 0.79 0.22 -0.55 8.29 8.81 1aohA1 TYR 74 HA 0.03 0.21 0.88 -0.75 4.56 4.93 1aohA1 TYR 74 HB2 0.04 0.01 0.16 -0.04 3.06 3.23 1aohA1 TYR 74 HB3 0.02 -0.11 0.10 -0.04 2.98 2.95 1aohA1 TYR 74 HD2 0.01 -0.00 -0.07 -0.04 7.15 7.04 1aohA1 TYR 74 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.72 1aohA1 PRO 75 HA 0.09 0.08 0.43 -0.51 4.44 4.53 1aohA1 PRO 75 HB2 0.05 0.03 0.02 -0.04 2.28 2.34 1aohA1 PRO 75 HB3 0.07 0.07 0.08 -0.04 2.02 2.20 1aohA1 PRO 75 HG2 0.05 0.09 0.06 -0.04 2.03 2.19 1aohA1 PRO 75 HG3 0.12 0.04 0.02 -0.04 2.03 2.18 1aohA1 PRO 75 HD2 0.08 0.08 0.18 -0.04 3.68 3.98 1aohA1 PRO 75 HD3 0.01 0.34 -0.15 -0.04 3.65 3.82 1aohA1 ASP 76 H 0.08 0.11 -0.15 -0.55 8.40 7.89 1aohA1 ASP 76 HA 0.01 0.11 0.48 -0.75 4.63 4.48 1aohA1 ASP 76 HB2 0.04 -0.00 0.11 -0.04 2.71 2.81 1aohA1 ASP 76 HB3 0.04 -0.03 0.07 -0.04 2.70 2.75 1aohA1 ARG 77 H 0.09 0.04 -0.17 -0.55 8.46 7.87 1aohA1 ARG 77 HA 0.00 0.17 0.58 -0.75 4.34 4.34 1aohA1 LYS 78 H 0.02 0.10 -0.53 -0.55 8.42 7.45 1aohA1 LYS 78 HA -0.22 -0.02 0.33 -0.75 4.32 3.66 1aohA1 LYS 78 HB2 -0.04 0.10 0.12 -0.04 1.87 2.00 1aohA1 LYS 78 HB3 -0.21 0.21 0.37 -0.04 1.79 2.13 1aohA1 LYS 78 HG2 -0.18 0.01 0.11 -0.04 1.46 1.36 1aohA1 LYS 78 HG3 -0.06 0.06 -0.30 -0.04 1.46 1.11 1aohA1 LYS 78 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.59 1aohA1 LYS 78 HD3 -0.10 -0.02 0.12 -0.04 1.68 1.64 1aohA1 LYS 78 HE2 -0.07 -0.02 0.07 -0.04 2.99 2.93 1aohA1 LYS 78 HE3 -0.04 0.06 0.04 -0.04 2.99 3.01 1aohA1 MET 79 H 0.24 0.33 0.03 -0.55 8.47 8.53 1aohA1 MET 79 HA 0.28 0.30 1.20 -0.75 4.52 5.56 1aohA1 MET 79 HB2 0.16 -0.00 0.01 -0.04 2.15 2.27 1aohA1 MET 79 HB3 0.12 0.13 -0.20 -0.04 2.03 2.03 1aohA1 MET 79 HG2 0.19 -0.07 -0.11 -0.04 2.63 2.60 1aohA1 MET 79 HG3 0.31 -0.07 -0.13 -0.04 2.56 2.64 1aohA1 MET 79 HE3 0.02 0.03 -0.10 -0.04 2.10 2.02 1aohA1 ILE 80 H 0.22 0.82 0.38 -0.55 8.25 9.12 1aohA1 ILE 80 HA -0.10 0.15 0.93 -0.75 4.18 4.41 1aohA1 ILE 80 HB 0.16 -0.04 0.09 -0.04 1.89 2.07 1aohA1 ILE 80 HG12 -0.34 0.00 -0.14 -0.04 1.49 0.97 1aohA1 ILE 80 HG13 -0.05 -0.04 -0.46 -0.04 1.21 0.63 1aohA1 ILE 80 HG23 -0.60 -0.01 -0.23 -0.04 0.93 0.06 1aohA1 ILE 80 HD13 -0.24 -0.00 -0.20 -0.04 0.88 0.39 1aohA1 VAL 81 H -0.14 0.73 0.32 -0.55 8.24 8.60 1aohA1 VAL 81 HA 0.09 0.23 1.05 -0.75 4.13 4.75 1aohA1 VAL 81 HB 0.01 -0.08 0.17 -0.04 2.12 2.18 1aohA1 VAL 81 HG13 0.05 0.00 -0.15 -0.04 0.97 0.82 1aohA1 VAL 81 HG23 0.19 0.00 -0.13 -0.04 0.95 0.97 1aohA1 PHE 82 H 0.13 0.87 0.44 -0.55 8.34 9.23 1aohA1 PHE 82 HA -0.21 0.17 1.00 -0.75 4.62 4.84 1aohA1 PHE 82 HB2 -1.13 -0.05 0.13 -0.04 3.15 2.05 1aohA1 PHE 82 HB3 -0.10 0.03 -0.07 -0.04 3.06 2.88 1aohA1 PHE 82 HD2 0.19 0.09 -0.14 -0.04 7.28 7.38 1aohA1 PHE 82 HE2 0.23 -0.02 -0.18 -0.04 7.38 7.37 1aohA1 PHE 82 HZ 0.09 -0.01 -0.16 -0.04 7.32 7.19 1aohA1 LEU 83 H -0.22 0.74 0.36 -0.55 8.37 8.71 1aohA1 LEU 83 HA 0.05 0.17 1.18 -0.75 4.35 4.99 1aohA1 LEU 83 HB2 -0.11 -0.00 0.04 -0.04 1.64 1.53 1aohA1 LEU 83 HB3 -0.02 0.01 -0.07 -0.04 1.64 1.53 1aohA1 LEU 83 HG -0.04 -0.13 -0.75 -0.04 1.64 0.68 1aohA1 LEU 83 HD13 -0.07 -0.00 -0.27 -0.04 0.93 0.55 1aohA1 LEU 83 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 1aohA1 PHE 84 H 0.23 0.69 0.40 -0.55 8.34 9.11 1aohA1 PHE 84 HA 0.14 0.38 1.14 -0.75 4.62 5.53 1aohA1 PHE 84 HB2 0.59 -0.03 -0.05 -0.04 3.15 3.63 1aohA1 PHE 84 HB3 0.29 -0.03 0.13 -0.04 3.06 3.40 1aohA1 PHE 84 HD2 0.21 -0.06 -0.23 -0.04 7.28 7.17 1aohA1 PHE 84 HE2 0.13 0.06 -0.13 -0.04 7.38 7.40 1aohA1 PHE 84 HZ 0.15 0.20 0.10 -0.04 7.32 7.74 1aohA1 ALA 85 H -0.45 0.80 0.15 -0.55 8.40 8.35 1aohA1 ALA 85 HA -0.36 0.08 0.81 -0.75 4.34 4.12 1aohA1 ALA 85 HB3 -0.11 0.01 -0.02 -0.04 1.41 1.24 1aohA1 GLU 86 H -0.56 0.69 0.25 -0.55 8.60 8.44 1aohA1 GLU 86 HA -0.14 -0.01 0.49 -0.75 4.29 3.88 1aohA1 GLU 86 HB2 0.17 -0.22 -0.19 -0.04 2.09 1.81 1aohA1 GLU 86 HB3 0.05 0.22 -0.03 -0.04 1.99 2.19 1aohA1 GLU 86 HG2 0.06 0.06 -0.01 -0.04 2.34 2.40 1aohA1 GLU 86 HG3 -0.05 0.16 0.14 -0.04 2.34 2.54 1aohA1 ASP 87 H 0.14 0.09 0.22 -0.55 8.40 8.30 1aohA1 ASP 87 HA 0.01 0.23 0.48 -0.75 4.63 4.59 1aohA1 ASP 87 HB2 0.08 0.25 -0.15 -0.04 2.71 2.85 1aohA1 ASP 87 HB3 0.26 -0.13 0.02 -0.04 2.70 2.81 1aohA1 SER 88 H -0.05 -0.05 -0.22 -0.55 8.46 7.59 1aohA1 SER 88 HA -0.11 0.20 0.35 -0.75 4.49 4.18 1aohA1 SER 88 HB2 -0.37 0.14 0.06 -0.04 3.95 3.74 1aohA1 SER 88 HB3 -1.05 0.05 0.06 -0.04 3.93 2.94 1aohA1 GLY 89 H -0.07 0.16 -0.23 -0.55 8.43 7.75 1aohA1 GLY 89 HA2 -0.04 0.10 0.25 -0.51 4.01 3.81 1aohA1 GLY 89 HA3 -0.04 0.19 0.39 -0.51 4.01 4.04 1aohA1 THR 90 H -0.10 -0.20 -0.35 -0.55 8.28 7.08 1aohA1 THR 90 HA -0.03 0.34 0.97 -0.75 4.39 4.91 1aohA1 THR 90 HB -0.04 0.07 0.09 -0.04 4.32 4.40 1aohA1 THR 90 HG23 -0.06 0.07 -0.15 -0.04 1.22 1.04 1aohA1 GLY 91 H -0.06 -0.12 0.00 -0.55 8.43 7.71 1aohA1 GLY 91 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 1aohA1 GLY 91 HA3 0.00 0.32 0.73 -0.51 4.01 4.55 1aohA1 ALA 92 H -0.13 -0.04 -0.16 -0.55 8.40 7.52 1aohA1 ALA 92 HA -0.02 0.18 0.20 -0.75 4.34 3.94 1aohA1 ALA 92 HB3 -0.29 0.01 0.03 -0.04 1.41 1.12 1aohA1 TYR 93 H -0.06 -0.13 -0.25 -0.55 8.29 7.29 1aohA1 TYR 93 HA 0.09 0.32 0.77 -0.75 4.56 4.99 1aohA1 TYR 93 HB2 0.07 -0.20 0.10 -0.04 3.06 2.98 1aohA1 TYR 93 HB3 0.13 -0.01 0.17 -0.04 2.98 3.23 1aohA1 TYR 93 HD2 0.04 0.08 -0.18 -0.04 7.15 7.05 1aohA1 TYR 93 HE2 0.02 0.08 -0.07 -0.04 6.85 6.84 1aohA1 ALA 94 H 0.16 0.39 -0.41 -0.55 8.40 8.00 1aohA1 ALA 94 HA 0.38 0.09 0.53 -0.75 4.34 4.58 1aohA1 ALA 94 HB3 0.14 -0.03 -0.08 -0.04 1.41 1.39 1aohA1 ILE 95 H 0.26 0.49 0.29 -0.55 8.25 8.74 1aohA1 ILE 95 HA 0.06 0.21 0.66 -0.75 4.18 4.35 1aohA1 ILE 95 HB 0.07 -0.06 0.16 -0.04 1.89 2.03 1aohA1 ILE 95 HG12 -0.18 0.18 -0.05 -0.04 1.49 1.39 1aohA1 ILE 95 HG13 -0.45 0.01 0.06 -0.04 1.21 0.79 1aohA1 ILE 95 HG23 0.12 -0.03 -0.10 -0.04 0.93 0.88 1aohA1 ILE 95 HD13 -0.28 -0.02 -0.08 -0.04 0.88 0.46 1aohA1 THR 96 H 0.06 0.16 0.16 -0.55 8.28 8.12 1aohA1 THR 96 HA 0.07 0.19 0.91 -0.75 4.39 4.80 1aohA1 THR 96 HB 0.05 -0.00 0.11 -0.04 4.32 4.44 1aohA1 THR 96 HG23 0.08 0.07 -0.24 -0.04 1.22 1.09 1aohA1 GLU 97 H 0.06 0.17 0.05 -0.55 8.60 8.33 1aohA1 GLU 97 HA 0.04 0.15 0.56 -0.75 4.29 4.28 1aohA1 GLU 97 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 1aohA1 GLU 97 HB3 0.02 0.12 -0.24 -0.04 1.99 1.85 1aohA1 GLU 97 HG2 0.02 -0.11 -0.11 -0.04 2.34 2.09 1aohA1 GLU 97 HG3 0.01 0.10 -0.34 -0.04 2.34 2.08 1aohA1 ASP 98 H 0.03 0.12 0.15 -0.55 8.40 8.15 1aohA1 ASP 98 HA 0.08 0.11 0.53 -0.75 4.63 4.60 1aohA1 ASP 98 HB2 0.01 -0.00 0.15 -0.04 2.71 2.83 1aohA1 ASP 98 HB3 0.02 0.17 0.26 -0.04 2.70 3.11 1aohA1 GLY 99 H 0.05 0.55 0.40 -0.55 8.43 8.89 1aohA1 GLY 99 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 1aohA1 GLY 99 HA3 -0.02 0.13 0.58 -0.51 4.01 4.19 1aohA1 VAL 100 H -0.05 0.16 0.13 -0.55 8.24 7.93 1aohA1 VAL 100 HA -0.06 0.18 0.73 -0.75 4.13 4.22 1aohA1 VAL 100 HB -0.08 -0.11 0.21 -0.04 2.12 2.09 1aohA1 VAL 100 HG13 -0.09 -0.00 -0.12 -0.04 0.97 0.72 1aohA1 VAL 100 HG23 -0.04 0.02 0.00 -0.04 0.95 0.89 1aohA1 PHE 101 H -0.12 0.61 0.52 -0.55 8.34 8.80 1aohA1 PHE 101 HA -0.46 0.03 0.62 -0.75 4.62 4.06 1aohA1 PHE 101 HB2 -1.78 -0.01 0.01 -0.04 3.15 1.33 1aohA1 PHE 101 HB3 -0.65 0.10 0.05 -0.04 3.06 2.51 1aohA1 PHE 101 HD2 -0.30 -0.01 -0.12 -0.04 7.28 6.81 1aohA1 PHE 101 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 1aohA1 PHE 101 HZ 0.31 0.02 -0.22 -0.04 7.32 7.39 1aohA1 ALA 102 H -0.08 0.38 0.28 -0.55 8.40 8.43 1aohA1 ALA 102 HA -0.41 0.27 0.60 -0.75 4.34 4.05 1aohA1 ALA 102 HB3 0.02 0.01 -0.16 -0.04 1.41 1.23 1aohA1 THR 103 H -0.07 0.62 0.11 -0.55 8.28 8.39 1aohA1 THR 103 HA 0.00 0.18 0.78 -0.75 4.39 4.60 1aohA1 THR 103 HB -0.05 -0.02 0.00 -0.04 4.32 4.21 1aohA1 THR 103 HG23 -0.02 0.01 -0.30 -0.04 1.22 0.87 1aohA1 ILE 104 H 0.05 0.67 0.14 -0.55 8.25 8.56 1aohA1 ILE 104 HA 0.03 0.11 0.79 -0.75 4.18 4.36 1aohA1 ILE 104 HB 0.04 -0.01 0.13 -0.04 1.89 2.01 1aohA1 ILE 104 HG12 0.13 -0.01 -0.08 -0.04 1.49 1.49 1aohA1 ILE 104 HG13 0.20 -0.04 -0.09 -0.04 1.21 1.24 1aohA1 ILE 104 HG23 -0.03 -0.00 -0.23 -0.04 0.93 0.62 1aohA1 ILE 104 HD13 0.16 0.01 -0.09 -0.04 0.88 0.91 1aohA1 VAL 105 H -0.02 0.79 0.37 -0.55 8.24 8.84 1aohA1 VAL 105 HA -0.01 0.33 0.93 -0.75 4.13 4.63 1aohA1 VAL 105 HB -0.02 -0.10 0.20 -0.04 2.12 2.16 1aohA1 VAL 105 HG13 -0.01 -0.00 -0.15 -0.04 0.97 0.77 1aohA1 VAL 105 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.71 1aohA1 ALA 106 H 0.00 0.74 0.24 -0.55 8.40 8.84 1aohA1 ALA 106 HA -0.01 0.17 1.10 -0.75 4.34 4.85 1aohA1 ALA 106 HB3 0.01 -0.01 -0.23 -0.04 1.41 1.13 1aohA1 LYS 107 H 0.02 0.60 0.28 -0.55 8.42 8.76 1aohA1 LYS 107 HA 0.01 0.23 0.97 -0.75 4.32 4.78 1aohA1 LYS 107 HB2 0.01 -0.03 0.02 -0.04 1.87 1.83 1aohA1 LYS 107 HB3 0.02 -0.06 0.10 -0.04 1.79 1.81 1aohA1 LYS 107 HG2 0.02 0.07 -0.39 -0.04 1.46 1.12 1aohA1 LYS 107 HG3 0.01 0.10 -0.21 -0.04 1.46 1.32 1aohA1 LYS 107 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 1aohA1 LYS 107 HD3 0.01 -0.07 -0.10 -0.04 1.68 1.48 1aohA1 LYS 107 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1aohA1 LYS 107 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1aohA1 VAL 108 H 0.02 0.76 0.18 -0.55 8.24 8.65 1aohA1 VAL 108 HA 0.04 0.18 0.74 -0.75 4.13 4.33 1aohA1 VAL 108 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 1aohA1 VAL 108 HG13 0.03 0.04 -0.19 -0.04 0.97 0.80 1aohA1 VAL 108 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.78 1aohA1 LYS 109 H 0.03 0.75 0.27 -0.55 8.42 8.91 1aohA1 LYS 109 HA 0.02 -0.01 0.40 -0.75 4.32 3.98 1aohA1 LYS 109 HB2 0.02 0.07 0.13 -0.04 1.87 2.06 1aohA1 LYS 109 HB3 0.02 -0.10 0.04 -0.04 1.79 1.70 1aohA1 LYS 109 HG2 0.03 -0.07 -0.09 -0.04 1.46 1.29 1aohA1 LYS 109 HG3 0.04 0.07 -0.41 -0.04 1.46 1.12 1aohA1 LYS 109 HD2 0.02 0.27 -0.23 -0.04 1.69 1.71 1aohA1 LYS 109 HD3 0.02 -0.10 -0.04 -0.04 1.68 1.52 1aohA1 LYS 109 HE2 0.03 -0.09 -0.10 -0.04 2.99 2.79 1aohA1 LYS 109 HE3 0.04 0.27 -0.14 -0.04 2.99 3.12 1aohA1 SER 110 H 0.01 0.13 0.17 -0.55 8.46 8.23 1aohA1 SER 110 HA 0.01 0.06 0.32 -0.75 4.49 4.12 1aohA1 GLY 111 H 0.01 0.02 -0.34 -0.55 8.43 7.57 1aohA1 GLY 111 HA2 0.01 0.21 0.76 -0.51 4.01 4.48 1aohA1 GLY 111 HA3 0.01 -0.05 0.28 -0.51 4.01 3.74 1aohA1 ALA 112 H 0.02 0.49 -0.26 -0.55 8.40 8.10 1aohA1 ALA 112 HA 0.02 0.04 0.44 -0.75 4.34 4.07 1aohA1 ALA 112 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1aohA1 PRO 113 HA 0.01 0.02 0.48 -0.51 4.44 4.44 1aohA1 PRO 113 HB2 0.01 0.14 0.04 -0.04 2.28 2.44 1aohA1 PRO 113 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 1aohA1 PRO 113 HG2 0.02 0.06 -0.04 -0.04 2.03 2.02 1aohA1 PRO 113 HG3 0.02 -0.02 0.04 -0.04 2.03 2.02 1aohA1 PRO 113 HD2 0.02 0.01 0.19 -0.04 3.68 3.86 1aohA1 PRO 113 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 1aohA1 ASN 114 H 0.01 0.00 0.15 -0.55 8.53 8.15 1aohA1 ASN 114 HA 0.02 0.16 0.48 -0.75 4.76 4.67 1aohA1 ASN 114 HB2 0.01 -0.08 0.13 -0.04 2.88 2.90 1aohA1 ASN 114 HB3 0.01 0.03 0.16 -0.04 2.79 2.95 1aohA1 ASN 114 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1aohA1 ASN 114 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 1aohA1 GLY 115 H 0.02 0.60 0.28 -0.55 8.43 8.79 1aohA1 GLY 115 HA2 0.02 -0.05 0.32 -0.51 4.01 3.79 1aohA1 GLY 115 HA3 0.02 0.20 0.78 -0.51 4.01 4.50 1aohA1 LEU 116 H 0.03 0.09 0.12 -0.55 8.37 8.07 1aohA1 LEU 116 HA 0.04 0.19 0.58 -0.75 4.35 4.41 1aohA1 LEU 116 HB2 0.04 -0.04 0.01 -0.04 1.64 1.60 1aohA1 LEU 116 HB3 0.04 -0.02 0.07 -0.04 1.64 1.69 1aohA1 LEU 116 HG 0.06 0.01 -0.52 -0.04 1.64 1.14 1aohA1 LEU 116 HD13 0.05 0.01 -0.37 -0.04 0.93 0.59 1aohA1 LEU 116 HD23 0.05 -0.00 -0.13 -0.04 0.89 0.77 1aohA1 SER 117 H 0.05 0.68 0.34 -0.55 8.46 8.98 1aohA1 SER 117 HA 0.05 0.11 0.79 -0.75 4.49 4.69 1aohA1 SER 117 HB2 0.05 0.11 0.09 -0.04 3.95 4.16 1aohA1 SER 117 HB3 0.07 -0.11 0.23 -0.04 3.93 4.08 1aohA1 VAL 118 H 0.07 0.16 0.07 -0.55 8.24 7.99 1aohA1 VAL 118 HA 0.11 0.24 0.71 -0.75 4.13 4.43 1aohA1 VAL 118 HB 0.09 -0.03 0.03 -0.04 2.12 2.17 1aohA1 VAL 118 HG13 0.12 0.01 -0.23 -0.04 0.97 0.83 1aohA1 VAL 118 HG23 0.07 0.02 -0.09 -0.04 0.95 0.91 1aohA1 ILE 119 H 0.16 0.77 0.20 -0.55 8.25 8.83 1aohA1 ILE 119 HA 0.26 0.36 0.86 -0.75 4.18 4.91 1aohA1 ILE 119 HB 0.15 -0.09 -0.11 -0.04 1.89 1.80 1aohA1 ILE 119 HG12 0.20 0.02 -0.06 -0.04 1.49 1.61 1aohA1 ILE 119 HG13 0.15 -0.01 -0.29 -0.04 1.21 1.02 1aohA1 ILE 119 HG23 0.21 0.00 -0.13 -0.04 0.93 0.98 1aohA1 ILE 119 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.80 1aohA1 LYS 120 H 0.27 0.49 0.11 -0.55 8.42 8.73 1aohA1 LYS 120 HA 0.27 0.08 0.97 -0.75 4.32 4.89 1aohA1 LYS 120 HB2 0.13 -0.03 -0.10 -0.04 1.87 1.83 1aohA1 LYS 120 HB3 0.09 -0.01 0.01 -0.04 1.79 1.84 1aohA1 LYS 120 HG2 0.04 0.25 -0.10 -0.04 1.46 1.61 1aohA1 LYS 120 HG3 0.10 -0.06 0.04 -0.04 1.46 1.50 1aohA1 LYS 120 HD2 0.05 -0.04 -0.04 -0.04 1.69 1.63 1aohA1 LYS 120 HD3 0.02 0.02 -0.05 -0.04 1.68 1.63 1aohA1 LYS 120 HE2 0.02 0.08 0.01 -0.04 2.99 3.06 1aohA1 LYS 120 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 1aohA1 PHE 121 H 0.13 0.11 0.10 -0.55 8.34 8.12 1aohA1 PHE 121 HA -1.47 0.05 0.43 -0.75 4.62 2.88 1aohA1 PHE 121 HB2 -0.43 0.00 -0.09 -0.04 3.15 2.60 1aohA1 PHE 121 HB3 -0.24 0.01 0.04 -0.04 3.06 2.83 1aohA1 PHE 121 HD2 -0.64 0.01 -0.11 -0.04 7.28 6.51 1aohA1 PHE 121 HE2 -0.84 0.03 -0.20 -0.04 7.38 6.33 1aohA1 PHE 121 HZ -0.50 -0.06 -0.16 -0.04 7.32 6.56 1aohA1 VAL 122 H -0.85 0.60 0.42 -0.55 8.24 7.86 1aohA1 VAL 122 HA -0.43 0.20 0.97 -0.75 4.13 4.11 1aohA1 VAL 122 HB -0.22 -0.02 -0.10 -0.04 2.12 1.74 1aohA1 VAL 122 HG13 -0.16 -0.01 -0.14 -0.04 0.97 0.62 1aohA1 VAL 122 HG23 -0.08 0.03 -0.16 -0.04 0.95 0.70 1aohA1 GLU 123 H -0.78 0.30 0.33 -0.55 8.60 7.91 1aohA1 GLU 123 HA -0.56 0.14 0.72 -0.75 4.29 3.84 1aohA1 GLU 123 HB2 -0.22 0.10 -0.37 -0.04 2.09 1.56 1aohA1 GLU 123 HB3 -0.14 -0.09 -0.08 -0.04 1.99 1.64 1aohA1 GLU 123 HG2 -0.03 0.11 -0.16 -0.04 2.34 2.22 1aohA1 GLU 123 HG3 -0.08 0.00 0.15 -0.04 2.34 2.37 1aohA1 VAL 124 H 0.04 0.24 0.21 -0.55 8.24 8.19 1aohA1 VAL 124 HA 0.24 0.12 1.07 -0.75 4.13 4.81 1aohA1 VAL 124 HB -0.07 -0.07 0.01 -0.04 2.12 1.95 1aohA1 VAL 124 HG13 0.17 0.01 0.03 -0.04 0.97 1.14 1aohA1 VAL 124 HG23 0.49 0.04 -0.12 -0.04 0.95 1.33 1aohA1 GLY 125 H 0.25 0.66 0.20 -0.55 8.43 8.99 1aohA1 GLY 125 HA2 0.09 0.16 0.85 -0.51 4.01 4.61 1aohA1 GLY 125 HA3 0.12 -0.06 0.41 -0.51 4.01 3.96 1aohA1 GLY 126 H 0.14 0.07 0.18 -0.55 8.43 8.28 1aohA1 GLY 126 HA2 0.15 0.20 0.71 -0.51 4.01 4.55 1aohA1 GLY 126 HA3 0.12 0.01 0.28 -0.51 4.01 3.91 1aohA1 PHE 127 H 0.20 0.14 0.01 -0.55 8.34 8.14 1aohA1 PHE 127 HA 0.13 0.18 0.74 -0.75 4.62 4.92 1aohA1 PHE 127 HB2 0.13 0.03 -0.36 -0.04 3.15 2.92 1aohA1 PHE 127 HB3 0.04 0.03 0.19 -0.04 3.06 3.28 1aohA1 PHE 127 HD2 0.11 -0.00 -0.11 -0.04 7.28 7.24 1aohA1 PHE 127 HE2 -0.33 -0.02 -0.13 -0.04 7.38 6.86 1aohA1 PHE 127 HZ -1.48 -0.03 -0.14 -0.04 7.32 5.63 1aohA1 ALA 128 H 0.07 0.56 0.27 -0.55 8.40 8.75 1aohA1 ALA 128 HA 0.13 0.31 1.08 -0.75 4.34 5.11 1aohA1 ALA 128 HB3 0.07 -0.05 -0.25 -0.04 1.41 1.14 1aohA1 ASN 129 H 0.08 0.45 0.25 -0.55 8.53 8.76 1aohA1 ASN 129 HA 0.09 0.37 0.61 -0.75 4.76 5.08 1aohA1 ASN 129 HB2 0.06 0.06 0.06 -0.04 2.88 3.02 1aohA1 ASN 129 HB3 0.07 0.07 0.12 -0.04 2.79 3.01 1aohA1 ASN 129 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 1aohA1 ASN 129 HD22 0.04 0.04 0.03 -0.04 7.74 7.80 1aohA1 ASN 130 H 0.06 0.74 0.18 -0.55 8.53 8.97 1aohA1 ASN 130 HA 0.05 0.04 0.48 -0.75 4.76 4.58 1aohA1 ASN 130 HB2 0.04 0.21 0.20 -0.04 2.88 3.29 1aohA1 ASN 130 HB3 0.03 0.01 0.09 -0.04 2.79 2.88 1aohA1 ASN 130 HD21 0.06 0.17 0.03 -0.04 7.03 7.25 1aohA1 ASN 130 HD22 0.05 0.02 -0.02 -0.04 7.74 7.74 1aohA1 ASP 131 H 0.04 0.03 -0.32 -0.55 8.40 7.60 1aohA1 ASP 131 HA 0.02 0.21 0.66 -0.75 4.63 4.77 1aohA1 ASP 131 HB2 0.03 -0.08 0.03 -0.04 2.71 2.64 1aohA1 ASP 131 HB3 0.02 0.04 0.09 -0.04 2.70 2.82 1aohA1 LEU 132 H 0.04 0.43 -0.51 -0.55 8.37 7.78 1aohA1 LEU 132 HA 0.04 0.08 0.19 -0.75 4.35 3.91 1aohA1 LEU 132 HB2 0.02 0.17 0.04 -0.04 1.64 1.84 1aohA1 LEU 132 HB3 0.03 -0.06 0.13 -0.04 1.64 1.70 1aohA1 LEU 132 HG 0.02 0.06 -0.37 -0.04 1.64 1.31 1aohA1 LEU 132 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.83 1aohA1 LEU 132 HD23 0.02 0.03 -0.06 -0.04 0.89 0.85 1aohA1 VAL 133 H 0.04 -0.07 -0.30 -0.55 8.24 7.36 1aohA1 VAL 133 HA 0.04 0.15 0.67 -0.75 4.13 4.23 1aohA1 VAL 133 HB 0.03 -0.13 0.05 -0.04 2.12 2.03 1aohA1 VAL 133 HG13 0.03 0.07 -0.08 -0.04 0.97 0.94 1aohA1 VAL 133 HG23 0.02 0.03 -0.09 -0.04 0.95 0.87 1aohA1 GLU 134 H 0.05 0.14 0.12 -0.55 8.60 8.36 1aohA1 GLU 134 HA 0.10 0.03 0.41 -0.75 4.29 4.08 1aohA1 GLU 134 HB2 0.04 -0.03 0.12 -0.04 2.09 2.18 1aohA1 GLU 134 HB3 0.07 0.12 0.02 -0.04 1.99 2.16 1aohA1 GLU 134 HG2 0.05 0.00 0.06 -0.04 2.34 2.42 1aohA1 GLU 134 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 1aohA1 GLN 135 H 0.13 0.73 0.46 -0.55 8.47 9.24 1aohA1 GLN 135 HA 0.01 0.07 0.81 -0.75 4.36 4.51 1aohA1 GLN 135 HB2 0.10 0.05 0.10 -0.04 2.15 2.36 1aohA1 GLN 135 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 1aohA1 GLN 135 HG2 0.12 -0.00 0.13 -0.04 2.40 2.61 1aohA1 GLN 135 HG3 0.11 0.00 -0.03 -0.04 2.39 2.44 1aohA1 GLN 135 HE21 0.03 -0.07 -0.07 -0.04 6.97 6.82 1aohA1 GLN 135 HE22 0.05 0.29 -0.23 -0.04 7.69 7.76 1aohA1 LYS 136 H -0.05 0.11 0.19 -0.55 8.42 8.11 1aohA1 LYS 136 HA -0.07 0.07 0.67 -0.75 4.32 4.23 1aohA1 THR 137 H -0.16 0.19 0.23 -0.55 8.28 7.99 1aohA1 THR 137 HA -0.47 0.33 0.93 -0.75 4.39 4.42 1aohA1 THR 137 HB -0.86 -0.04 -0.06 -0.04 4.32 3.32 1aohA1 THR 137 HG23 -1.06 0.03 -0.23 -0.04 1.22 -0.08 1aohA1 GLN 138 H -0.53 0.57 0.21 -0.55 8.47 8.17 1aohA1 GLN 138 HA -0.32 0.08 0.73 -0.75 4.36 4.10 1aohA1 PHE 139 H -0.42 0.18 0.13 -0.55 8.34 7.68 1aohA1 PHE 139 HA -0.35 0.25 1.11 -0.75 4.62 4.88 1aohA1 PHE 139 HB2 -1.70 -0.01 0.06 -0.04 3.15 1.45 1aohA1 PHE 139 HB3 -0.75 0.02 -0.10 -0.04 3.06 2.19 1aohA1 PHE 139 HD2 -0.48 0.01 -0.13 -0.04 7.28 6.63 1aohA1 PHE 139 HE2 -1.01 0.01 -0.13 -0.04 7.38 6.22 1aohA1 PHE 139 HZ -0.08 0.03 -0.11 -0.04 7.32 7.12 1aohA1 PHE 140 H 0.24 0.64 0.41 -0.55 8.34 9.08 1aohA1 PHE 140 HA 0.06 0.11 0.93 -0.75 4.62 4.96 1aohA1 PHE 140 HB2 0.02 -0.03 0.16 -0.04 3.15 3.26 1aohA1 PHE 140 HB3 0.04 0.05 0.08 -0.04 3.06 3.18 1aohA1 PHE 140 HD2 -0.06 0.14 -0.05 -0.04 7.28 7.27 1aohA1 PHE 140 HE2 -0.10 0.01 -0.08 -0.04 7.38 7.17 1aohA1 PHE 140 HZ -0.09 0.00 -0.10 -0.04 7.32 7.10 1aohA1 ASP 141 H 0.24 0.10 0.24 -0.55 8.40 8.43 1aohA1 ASP 141 HA 0.44 0.13 0.75 -0.75 4.63 5.19 1aohA1 ASP 141 HB2 0.17 -0.02 0.12 -0.04 2.71 2.94 1aohA1 ASP 141 HB3 0.21 0.17 0.21 -0.04 2.70 3.24 1aohA1 GLY 142 H 0.22 0.53 0.32 -0.55 8.43 8.95 1aohA1 GLY 142 HA2 0.10 0.07 0.46 -0.51 4.01 4.14 1aohA1 GLY 142 HA3 0.09 0.19 0.14 -0.51 4.01 3.93 1aohA1 GLY 143 H 0.07 0.75 0.37 -0.55 8.43 9.07 1aohA1 GLY 143 HA2 0.09 -0.03 0.34 -0.51 4.01 3.91 1aohA1 GLY 143 HA3 0.09 0.28 0.95 -0.51 4.01 4.82 1aohA1 VAL 144 H 0.07 0.54 0.28 -0.55 8.24 8.58 1aohA1 VAL 144 HA 0.04 0.28 1.06 -0.75 4.13 4.75 1aohA1 VAL 144 HB 0.05 -0.03 0.06 -0.04 2.12 2.15 1aohA1 VAL 144 HG13 0.03 0.01 -0.35 -0.04 0.97 0.62 1aohA1 VAL 144 HG23 0.05 -0.02 -0.29 -0.04 0.95 0.65 1aohA1 ASN 145 H 0.03 0.72 0.17 -0.55 8.53 8.91 1aohA1 ASN 145 HA 0.03 0.09 0.55 -0.75 4.76 4.67 1aohA1 ASN 145 HB2 0.03 -0.02 -0.09 -0.04 2.88 2.75 1aohA1 ASN 145 HB3 0.02 -0.05 0.06 -0.04 2.79 2.78 1aohA1 ASN 145 HD21 0.02 -0.00 -0.08 -0.04 7.03 6.92 1aohA1 ASN 145 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.62 1aohA1 VAL 146 H 0.03 0.66 0.12 -0.55 8.24 8.50 1aohA1 VAL 146 HA 0.02 0.20 0.59 -0.75 4.13 4.19 1aohA1 VAL 146 HB 0.02 0.14 0.19 -0.04 2.12 2.44 1aohA1 VAL 146 HG13 0.02 -0.02 -0.26 -0.04 0.97 0.67 1aohA1 VAL 146 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 1aohA1 GLY 147 H 0.02 0.79 0.39 -0.55 8.43 9.07 1aohA1 GLY 147 HA2 0.01 0.15 0.69 -0.51 4.01 4.35 1aohA1 GLY 147 HA3 0.01 0.02 0.18 -0.51 4.01 3.71