============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 8 1.000 -9.097 -18.965 12.730 -99.200 -91.000 PHE 10 1.000 -6.617 -12.898 12.042 -99.200 -91.000 PHE 35 1.000 -1.962 7.431 6.482 -99.200 -91.000 PHE 53 1.000 -13.626 -6.700 15.154 -99.200 -91.000 TYR 88 0.840 8.566 -13.747 10.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o8rA9 VAL 1 HA 0.02 0.11 0.16 -0.75 4.13 3.67 1o8rA9 VAL 1 HB 0.02 -0.03 -0.13 -0.04 2.12 1.95 1o8rA9 VAL 1 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 1o8rA9 VAL 1 HG23 0.02 -0.04 -0.03 -0.04 0.95 0.87 1o8rA9 THR 2 H 0.03 0.22 0.21 -0.55 8.28 8.19 1o8rA9 THR 2 HA 0.05 0.16 0.87 -0.75 4.39 4.71 1o8rA9 THR 2 HB 0.02 0.05 -0.24 -0.04 4.32 4.12 1o8rA9 THR 2 HG23 0.04 -0.07 -0.15 -0.04 1.22 1.00 1o8rA9 VAL 3 H 0.09 0.31 0.19 -0.55 8.24 8.28 1o8rA9 VAL 3 HA 0.08 0.37 0.73 -0.75 4.13 4.56 1o8rA9 VAL 3 HB 0.11 0.10 0.22 -0.04 2.12 2.50 1o8rA9 VAL 3 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.89 1o8rA9 VAL 3 HG23 0.05 -0.02 -0.04 -0.04 0.95 0.91 1o8rA9 GLN 4 H 0.10 0.62 0.34 -0.55 8.47 8.98 1o8rA9 GLN 4 HA 0.42 0.10 1.04 -0.75 4.36 5.16 1o8rA9 GLN 4 HB2 0.11 -0.08 -0.03 -0.04 2.15 2.10 1o8rA9 GLN 4 HB3 0.08 0.11 0.19 -0.04 2.02 2.36 1o8rA9 GLN 4 HG2 0.13 -0.11 -0.09 -0.04 2.40 2.29 1o8rA9 GLN 4 HG3 0.19 0.20 -0.09 -0.04 2.39 2.65 1o8rA9 GLN 4 HE21 0.02 0.10 -0.02 -0.04 6.97 7.03 1o8rA9 GLN 4 HE22 -0.02 -0.12 -0.04 -0.04 7.69 7.47 1o8rA9 ASP 5 H 0.13 0.21 0.14 -0.55 8.40 8.34 1o8rA9 ASP 5 HA 0.01 0.16 0.65 -0.75 4.63 4.70 1o8rA9 ASP 5 HB2 -0.48 -0.01 0.04 -0.04 2.71 2.22 1o8rA9 ASP 5 HB3 -0.14 -0.03 0.11 -0.04 2.70 2.61 1o8rA9 GLY 6 H 0.25 0.17 -0.25 -0.55 8.43 8.06 1o8rA9 GLY 6 HA2 0.24 -0.02 0.35 -0.51 4.01 4.07 1o8rA9 GLY 6 HA3 0.10 0.14 0.37 -0.51 4.01 4.11 1o8rA9 ASN 7 H 0.15 0.16 0.10 -0.55 8.53 8.40 1o8rA9 ASN 7 HA -0.11 0.14 0.47 -0.75 4.76 4.51 1o8rA9 ASN 7 HB2 -0.44 -0.01 0.07 -0.04 2.88 2.46 1o8rA9 ASN 7 HB3 -0.40 0.03 0.15 -0.04 2.79 2.53 1o8rA9 ASN 7 HD21 -0.05 0.01 0.02 -0.04 7.03 6.97 1o8rA9 ASN 7 HD22 -0.01 0.01 0.00 -0.04 7.74 7.71 1o8rA9 PHE 8 H 0.34 -0.04 -0.68 -0.55 8.34 7.41 1o8rA9 PHE 8 HA -0.11 0.20 0.87 -0.75 4.62 4.82 1o8rA9 PHE 8 HB2 -0.13 -0.06 -0.05 -0.04 3.15 2.87 1o8rA9 PHE 8 HB3 -0.51 0.07 -0.04 -0.04 3.06 2.54 1o8rA9 PHE 8 HD2 0.02 -0.05 -0.04 -0.04 7.28 7.16 1o8rA9 PHE 8 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 1o8rA9 PHE 8 HZ 0.01 0.01 -0.04 -0.04 7.32 7.26 1o8rA9 SER 9 H -0.11 0.15 0.08 -0.55 8.46 8.04 1o8rA9 SER 9 HA 0.05 0.12 0.52 -0.75 4.49 4.43 1o8rA9 SER 9 HB2 -0.02 0.04 -0.03 -0.04 3.95 3.90 1o8rA9 SER 9 HB3 -0.07 -0.03 0.14 -0.04 3.93 3.93 1o8rA9 PHE 10 H 0.31 0.51 0.13 -0.55 8.34 8.73 1o8rA9 PHE 10 HA 0.01 0.03 0.85 -0.75 4.62 4.76 1o8rA9 PHE 10 HB2 0.03 0.35 0.32 -0.04 3.15 3.81 1o8rA9 PHE 10 HB3 0.01 -0.02 0.05 -0.04 3.06 3.06 1o8rA9 PHE 10 HD2 0.03 0.03 0.03 -0.04 7.28 7.32 1o8rA9 PHE 10 HE2 0.07 0.06 -0.18 -0.04 7.38 7.28 1o8rA9 PHE 10 HZ 0.04 -0.02 -0.08 -0.04 7.32 7.22 1o8rA9 SER 11 H 0.03 0.09 0.13 -0.55 8.46 8.17 1o8rA9 SER 11 HA 0.05 0.13 0.49 -0.75 4.49 4.41 1o8rA9 SER 11 HB2 0.02 0.01 0.18 -0.04 3.95 4.11 1o8rA9 SER 11 HB3 0.00 0.10 0.12 -0.04 3.93 4.11 1o8rA9 LEU 12 H 0.04 0.21 0.20 -0.55 8.37 8.28 1o8rA9 LEU 12 HA 0.05 0.18 0.75 -0.75 4.35 4.57 1o8rA9 LEU 12 HB2 0.03 0.06 0.10 -0.04 1.64 1.79 1o8rA9 LEU 12 HB3 0.03 0.07 0.13 -0.04 1.64 1.82 1o8rA9 LEU 12 HG 0.05 0.04 -0.13 -0.04 1.64 1.55 1o8rA9 LEU 12 HD13 0.05 0.01 0.05 -0.04 0.93 1.00 1o8rA9 LEU 12 HD23 0.03 0.03 -0.15 -0.04 0.89 0.76 1o8rA9 GLU 13 H 0.03 0.00 -0.07 -0.55 8.60 8.02 1o8rA9 GLU 13 HA 0.03 0.17 0.42 -0.75 4.29 4.16 1o8rA9 GLU 13 HB2 0.01 -0.17 0.15 -0.04 2.09 2.04 1o8rA9 GLU 13 HB3 0.02 0.15 0.03 -0.04 1.99 2.14 1o8rA9 GLU 13 HG2 0.02 0.09 0.04 -0.04 2.34 2.46 1o8rA9 GLU 13 HG3 0.02 -0.16 0.11 -0.04 2.34 2.27 1o8rA9 SER 14 H 0.01 0.08 -0.06 -0.55 8.46 7.94 1o8rA9 SER 14 HA 0.01 0.15 0.19 -0.75 4.49 4.09 1o8rA9 SER 14 HB2 -0.02 -0.06 0.01 -0.04 3.95 3.85 1o8rA9 SER 14 HB3 -0.04 0.07 -0.07 -0.04 3.93 3.84 1o8rA9 VAL 15 H 0.03 0.04 -0.50 -0.55 8.24 7.27 1o8rA9 VAL 15 HA 0.06 0.01 0.31 -0.75 4.13 3.75 1o8rA9 VAL 15 HB 0.03 0.01 -0.12 -0.04 2.12 2.00 1o8rA9 VAL 15 HG13 0.05 0.01 -0.03 -0.04 0.97 0.96 1o8rA9 VAL 15 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.81 1o8rA9 LYS 16 H 0.03 0.40 -0.23 -0.55 8.42 8.07 1o8rA9 LYS 16 HA 0.01 -0.06 0.42 -0.75 4.32 3.93 1o8rA9 LYS 16 HB2 0.04 0.15 0.32 -0.04 1.87 2.33 1o8rA9 LYS 16 HB3 0.06 -0.01 -0.02 -0.04 1.79 1.77 1o8rA9 LYS 16 HG2 0.02 -0.12 -0.19 -0.04 1.46 1.13 1o8rA9 LYS 16 HG3 0.03 0.09 0.15 -0.04 1.46 1.68 1o8rA9 LYS 16 HD2 0.04 -0.09 -0.11 -0.04 1.69 1.49 1o8rA9 LYS 16 HD3 0.07 -0.15 -0.24 -0.04 1.68 1.31 1o8rA9 LYS 16 HE2 0.05 0.28 -0.09 -0.04 2.99 3.19 1o8rA9 LYS 16 HE3 0.03 -0.23 0.14 -0.04 2.99 2.89 1o8rA9 LYS 17 H 0.04 0.59 -0.11 -0.55 8.42 8.38 1o8rA9 LYS 17 HA 0.04 0.03 0.48 -0.75 4.32 4.13 1o8rA9 LYS 17 HB2 0.04 -0.12 0.05 -0.04 1.87 1.80 1o8rA9 LYS 17 HB3 0.03 -0.00 -0.06 -0.04 1.79 1.72 1o8rA9 LYS 17 HG2 0.04 0.16 0.08 -0.04 1.46 1.69 1o8rA9 LYS 17 HG3 0.03 -0.00 0.15 -0.04 1.46 1.60 1o8rA9 LYS 17 HD2 0.02 -0.42 0.06 -0.04 1.69 1.32 1o8rA9 LYS 17 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.52 1o8rA9 LYS 17 HE2 0.03 0.19 -0.17 -0.04 2.99 2.99 1o8rA9 LYS 17 HE3 0.02 0.22 -0.82 -0.04 2.99 2.37 1o8rA9 LEU 18 H 0.04 0.35 -1.12 -0.55 8.37 7.10 1o8rA9 LEU 18 HA 0.07 -0.08 0.27 -0.75 4.35 3.86 1o8rA9 LEU 18 HB2 0.06 -0.14 0.28 -0.04 1.64 1.80 1o8rA9 LEU 18 HB3 0.04 0.10 0.14 -0.04 1.64 1.88 1o8rA9 LEU 18 HG 0.05 0.02 -0.12 -0.04 1.64 1.55 1o8rA9 LEU 18 HD13 0.16 -0.03 0.01 -0.04 0.93 1.04 1o8rA9 LEU 18 HD23 0.08 -0.04 -0.02 -0.04 0.89 0.88 1o8rA9 LYS 19 H 0.03 0.28 -0.27 -0.55 8.42 7.90 1o8rA9 LYS 19 HA 0.02 0.02 0.41 -0.75 4.32 4.02 1o8rA9 LYS 19 HB2 0.01 0.05 0.15 -0.04 1.87 2.04 1o8rA9 LYS 19 HB3 0.02 0.01 0.10 -0.04 1.79 1.88 1o8rA9 LYS 19 HG2 0.02 -0.04 -0.13 -0.04 1.46 1.28 1o8rA9 LYS 19 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 1o8rA9 LYS 19 HD2 0.00 0.10 0.08 -0.04 1.69 1.83 1o8rA9 LYS 19 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1o8rA9 LYS 19 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 1o8rA9 LYS 19 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1o8rA9 ASP 20 H 0.03 0.16 -0.37 -0.55 8.40 7.68 1o8rA9 ASP 20 HA 0.03 0.06 0.88 -0.75 4.63 4.84 1o8rA9 ASP 20 HB2 0.03 -0.06 -0.04 -0.04 2.71 2.60 1o8rA9 ASP 20 HB3 0.03 0.04 0.21 -0.04 2.70 2.94 1o8rA9 LEU 21 H 0.03 0.15 -0.07 -0.55 8.37 7.94 1o8rA9 LEU 21 HA 0.04 0.12 0.29 -0.75 4.35 4.05 1o8rA9 LEU 21 HB2 0.05 0.06 0.04 -0.04 1.64 1.74 1o8rA9 LEU 21 HB3 0.03 -0.07 0.03 -0.04 1.64 1.59 1o8rA9 LEU 21 HG 0.04 -0.02 -0.18 -0.04 1.64 1.44 1o8rA9 LEU 21 HD13 0.06 0.05 -0.13 -0.04 0.93 0.87 1o8rA9 LEU 21 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 1o8rA9 GLN 22 H 0.02 -0.03 -0.26 -0.55 8.47 7.66 1o8rA9 GLN 22 HA 0.02 0.04 0.43 -0.75 4.36 4.09 1o8rA9 GLN 22 HB2 0.02 0.02 -0.01 -0.04 2.15 2.13 1o8rA9 GLN 22 HB3 0.01 -0.04 0.03 -0.04 2.02 1.99 1o8rA9 GLN 22 HG2 0.02 0.02 -0.04 -0.04 2.40 2.35 1o8rA9 GLN 22 HG3 0.02 -0.05 -0.01 -0.04 2.39 2.31 1o8rA9 GLN 22 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1o8rA9 GLN 22 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1o8rA9 GLU 23 H 0.01 0.02 0.08 -0.55 8.60 8.17 1o8rA9 GLU 23 HA 0.01 -0.02 0.33 -0.75 4.29 3.86 1o8rA9 GLU 23 HB2 0.02 0.26 -0.33 -0.04 2.09 2.00 1o8rA9 GLU 23 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 1o8rA9 GLU 23 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 1o8rA9 GLU 23 HG3 0.01 -0.05 -0.18 -0.04 2.34 2.08 1o8rA9 PRO 24 HA 0.02 0.12 0.28 -0.51 4.44 4.36 1o8rA9 PRO 24 HB2 0.01 -0.02 0.06 -0.04 2.28 2.28 1o8rA9 PRO 24 HB3 0.01 0.06 0.01 -0.04 2.02 2.06 1o8rA9 PRO 24 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1o8rA9 PRO 24 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1o8rA9 PRO 24 HD2 0.01 0.07 0.15 -0.04 3.68 3.87 1o8rA9 PRO 24 HD3 0.01 0.04 0.13 -0.04 3.65 3.80 1o8rA9 GLN 25 H 0.02 0.28 0.24 -0.55 8.47 8.47 1o8rA9 GLN 25 HA 0.02 0.04 0.37 -0.75 4.36 4.04 1o8rA9 GLN 25 HB2 0.03 0.12 0.16 -0.04 2.15 2.42 1o8rA9 GLN 25 HB3 0.03 -0.06 0.08 -0.04 2.02 2.03 1o8rA9 GLN 25 HG2 0.02 -0.01 -0.09 -0.04 2.40 2.28 1o8rA9 GLN 25 HG3 0.02 -0.02 0.06 -0.04 2.39 2.41 1o8rA9 GLN 25 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1o8rA9 GLN 25 HE22 0.06 0.03 -0.02 -0.04 7.69 7.71 1o8rA9 GLU 26 H 0.02 0.04 -0.30 -0.55 8.60 7.81 1o8rA9 GLU 26 HA 0.01 0.18 0.83 -0.75 4.29 4.56 1o8rA9 GLU 26 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 1o8rA9 GLU 26 HB3 0.02 0.08 -0.13 -0.04 1.99 1.92 1o8rA9 GLU 26 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 1o8rA9 GLU 26 HG3 0.02 -0.09 0.03 -0.04 2.34 2.26 1o8rA9 PRO 27 HA 0.01 0.03 0.33 -0.51 4.44 4.30 1o8rA9 PRO 27 HB2 0.00 -0.01 -0.06 -0.04 2.28 2.17 1o8rA9 PRO 27 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 1o8rA9 PRO 27 HG2 0.01 -0.02 0.00 -0.04 2.03 1.98 1o8rA9 PRO 27 HG3 0.01 0.13 0.02 -0.04 2.03 2.15 1o8rA9 PRO 27 HD2 0.01 0.10 -0.00 -0.04 3.68 3.75 1o8rA9 PRO 27 HD3 0.01 0.39 -0.75 -0.04 3.65 3.26 1o8rA9 ARG 28 H 0.01 0.06 -0.44 -0.55 8.46 7.53 1o8rA9 ARG 28 HA 0.00 0.19 0.84 -0.75 4.34 4.62 1o8rA9 ARG 28 HB2 0.00 -0.01 -0.06 -0.04 1.90 1.80 1o8rA9 ARG 28 HB3 0.00 -0.01 0.10 -0.04 1.80 1.85 1o8rA9 ARG 28 HG2 0.00 0.08 -0.14 -0.04 1.67 1.56 1o8rA9 ARG 28 HG3 0.00 -0.08 -0.31 -0.04 1.67 1.24 1o8rA9 ARG 28 HD2 0.00 -0.01 -0.05 -0.04 3.22 3.12 1o8rA9 ARG 28 HD3 0.00 0.00 -0.05 -0.04 3.22 3.14 1o8rA9 VAL 29 H 0.00 0.16 0.15 -0.55 8.24 8.00 1o8rA9 VAL 29 HA 0.01 0.18 0.89 -0.75 4.13 4.45 1o8rA9 VAL 29 HB 0.00 0.01 -0.03 -0.04 2.12 2.06 1o8rA9 VAL 29 HG13 0.00 -0.00 0.03 -0.04 0.97 0.95 1o8rA9 VAL 29 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 1o8rA9 GLY 30 H 0.01 0.21 0.14 -0.55 8.43 8.25 1o8rA9 GLY 30 HA2 0.01 0.18 0.83 -0.51 4.01 4.52 1o8rA9 GLY 30 HA3 0.01 0.03 0.33 -0.51 4.01 3.88 1o8rA9 LYS 31 H 0.01 0.01 -0.26 -0.55 8.42 7.63 1o8rA9 LYS 31 HA 0.01 0.12 0.53 -0.75 4.32 4.22 1o8rA9 LYS 31 HB2 0.01 0.04 -0.08 -0.04 1.87 1.80 1o8rA9 LYS 31 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 1o8rA9 LYS 31 HG2 0.00 0.02 -0.12 -0.04 1.46 1.33 1o8rA9 LYS 31 HG3 0.01 -0.05 -0.32 -0.04 1.46 1.06 1o8rA9 LYS 31 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1o8rA9 LYS 31 HD3 0.01 0.06 -0.01 -0.04 1.68 1.70 1o8rA9 LYS 31 HE2 0.00 -0.01 -0.13 -0.04 2.99 2.82 1o8rA9 LYS 31 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1o8rA9 LEU 32 H 0.01 0.10 0.11 -0.55 8.37 8.03 1o8rA9 LEU 32 HA 0.02 0.03 0.39 -0.75 4.35 4.03 1o8rA9 LEU 32 HB2 0.00 -0.01 0.16 -0.04 1.64 1.75 1o8rA9 LEU 32 HB3 0.00 0.02 0.15 -0.04 1.64 1.77 1o8rA9 LEU 32 HG -0.00 0.01 0.01 -0.04 1.64 1.62 1o8rA9 LEU 32 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.74 1o8rA9 LEU 32 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 1o8rA9 ARG 33 H 0.03 0.16 0.09 -0.55 8.46 8.18 1o8rA9 ARG 33 HA 0.05 0.17 0.75 -0.75 4.34 4.56 1o8rA9 ARG 33 HB2 0.04 -0.05 0.08 -0.04 1.90 1.93 1o8rA9 ARG 33 HB3 0.03 0.03 -0.22 -0.04 1.80 1.60 1o8rA9 ARG 33 HG2 0.03 0.03 0.11 -0.04 1.67 1.79 1o8rA9 ARG 33 HG3 0.03 0.03 0.17 -0.04 1.67 1.86 1o8rA9 ARG 33 HD2 0.02 -0.12 0.04 -0.04 3.22 3.12 1o8rA9 ARG 33 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 1o8rA9 ASN 34 H 0.08 0.13 -0.18 -0.55 8.53 8.01 1o8rA9 ASN 34 HA 0.07 0.40 0.79 -0.75 4.76 5.26 1o8rA9 ASN 34 HB2 0.07 -0.13 0.18 -0.04 2.88 2.96 1o8rA9 ASN 34 HB3 0.07 0.18 0.31 -0.04 2.79 3.31 1o8rA9 ASN 34 HD21 0.03 -0.02 0.02 -0.04 7.03 7.03 1o8rA9 ASN 34 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.68 1o8rA9 PHE 35 H 0.12 0.22 -0.20 -0.55 8.34 7.92 1o8rA9 PHE 35 HA 0.01 0.03 0.52 -0.75 4.62 4.42 1o8rA9 PHE 35 HB2 0.01 0.25 -0.08 -0.04 3.15 3.28 1o8rA9 PHE 35 HB3 0.01 -0.09 -0.05 -0.04 3.06 2.89 1o8rA9 PHE 35 HD2 0.01 0.02 0.06 -0.04 7.28 7.32 1o8rA9 PHE 35 HE2 0.00 -0.04 -0.03 -0.04 7.38 7.28 1o8rA9 PHE 35 HZ 0.00 -0.04 -0.02 -0.04 7.32 7.22 1o8rA9 ALA 36 H -0.16 0.09 -0.02 -0.55 8.40 7.76 1o8rA9 ALA 36 HA -0.07 0.13 0.53 -0.75 4.34 4.18 1o8rA9 ALA 36 HB3 -0.08 -0.05 -0.00 -0.04 1.41 1.24 1o8rA9 PRO 37 HA -0.15 0.05 0.33 -0.51 4.44 4.16 1o8rA9 PRO 37 HB2 -0.03 0.04 0.25 -0.04 2.28 2.50 1o8rA9 PRO 37 HB3 -0.01 -0.02 0.17 -0.04 2.02 2.12 1o8rA9 PRO 37 HG2 -0.01 -0.06 0.15 -0.04 2.03 2.07 1o8rA9 PRO 37 HG3 0.01 0.09 0.28 -0.04 2.03 2.37 1o8rA9 PRO 37 HD2 -0.04 0.01 0.19 -0.04 3.68 3.79 1o8rA9 PRO 37 HD3 -0.02 0.25 0.44 -0.04 3.65 4.28 1o8rA9 ILE 38 H -0.28 0.94 -0.03 -0.55 8.25 8.33 1o8rA9 ILE 38 HA -0.12 -0.03 0.34 -0.75 4.18 3.62 1o8rA9 ILE 38 HB -0.06 0.20 -0.04 -0.04 1.89 1.95 1o8rA9 ILE 38 HG12 -0.09 -0.03 -0.01 -0.04 1.49 1.32 1o8rA9 ILE 38 HG13 -0.19 0.01 -0.09 -0.04 1.21 0.90 1o8rA9 ILE 38 HG23 -0.05 -0.00 -0.04 -0.04 0.93 0.80 1o8rA9 ILE 38 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 1o8rA9 PRO 39 HA -0.04 0.02 0.31 -0.51 4.44 4.22 1o8rA9 PRO 39 HB2 -0.03 -0.01 -0.04 -0.04 2.28 2.16 1o8rA9 PRO 39 HB3 -0.03 0.24 0.22 -0.04 2.02 2.40 1o8rA9 PRO 39 HG2 -0.04 0.03 0.04 -0.04 2.03 2.01 1o8rA9 PRO 39 HG3 -0.05 -0.00 0.01 -0.04 2.03 1.95 1o8rA9 PRO 39 HD2 -0.07 0.11 0.15 -0.04 3.68 3.82 1o8rA9 PRO 39 HD3 -0.10 0.14 -0.00 -0.04 3.65 3.65 1o8rA9 GLY 40 H -0.02 -0.01 0.17 -0.55 8.43 8.02 1o8rA9 GLY 40 HA2 -0.02 0.22 0.83 -0.51 4.01 4.54 1o8rA9 GLY 40 HA3 -0.02 -0.05 0.32 -0.51 4.01 3.75 1o8rA9 GLU 41 H -0.02 -0.08 -0.04 -0.55 8.60 7.92 1o8rA9 GLU 41 HA -0.01 0.23 0.89 -0.75 4.29 4.64 1o8rA9 GLU 41 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 1o8rA9 GLU 41 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.03 1o8rA9 GLU 41 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1o8rA9 GLU 41 HG3 -0.02 0.07 -0.35 -0.04 2.34 2.00 1o8rA9 PRO 42 HA -0.02 -0.01 0.36 -0.51 4.44 4.26 1o8rA9 PRO 42 HB2 -0.02 -0.02 -0.05 -0.04 2.28 2.15 1o8rA9 PRO 42 HB3 -0.02 0.00 0.10 -0.04 2.02 2.07 1o8rA9 PRO 42 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 1o8rA9 PRO 42 HG3 -0.02 0.04 0.01 -0.04 2.03 2.03 1o8rA9 PRO 42 HD2 -0.01 0.22 0.10 -0.04 3.68 3.94 1o8rA9 PRO 42 HD3 -0.02 0.00 -0.68 -0.04 3.65 2.91 1o8rA9 VAL 43 H -0.03 0.10 0.03 -0.55 8.24 7.79 1o8rA9 VAL 43 HA -0.04 0.23 0.75 -0.75 4.13 4.32 1o8rA9 VAL 43 HB -0.06 -0.14 0.23 -0.04 2.12 2.11 1o8rA9 VAL 43 HG13 -0.01 0.14 -0.17 -0.04 0.97 0.89 1o8rA9 VAL 43 HG23 -0.03 0.02 0.03 -0.04 0.95 0.92 1o8rA9 VAL 44 H -0.04 0.20 -0.19 -0.55 8.24 7.65 1o8rA9 VAL 44 HA -0.10 0.03 0.77 -0.75 4.13 4.08 1o8rA9 VAL 44 HB -0.05 -0.02 0.00 -0.04 2.12 2.02 1o8rA9 VAL 44 HG13 -0.05 0.02 0.04 -0.04 0.97 0.94 1o8rA9 VAL 44 HG23 -0.09 0.00 -0.17 -0.04 0.95 0.65 1o8rA9 PRO 45 HA -0.03 0.09 0.34 -0.51 4.44 4.34 1o8rA9 PRO 45 HB2 -0.03 0.06 -0.08 -0.04 2.28 2.19 1o8rA9 PRO 45 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 1o8rA9 PRO 45 HG2 -0.04 0.08 -0.04 -0.04 2.03 1.99 1o8rA9 PRO 45 HG3 -0.03 0.10 -0.02 -0.04 2.03 2.04 1o8rA9 PRO 45 HD2 -0.07 0.12 -0.28 -0.04 3.68 3.41 1o8rA9 PRO 45 HD3 -0.05 -0.01 -0.29 -0.04 3.65 3.26 1o8rA9 ILE 46 H -0.05 -0.12 -0.31 -0.55 8.25 7.22 1o8rA9 ILE 46 HA -0.03 0.20 0.69 -0.75 4.18 4.29 1o8rA9 ILE 46 HB -0.03 -0.02 -0.07 -0.04 1.89 1.72 1o8rA9 ILE 46 HG12 -0.02 0.10 -0.10 -0.04 1.49 1.43 1o8rA9 ILE 46 HG13 -0.03 -0.19 -0.88 -0.04 1.21 0.07 1o8rA9 ILE 46 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 1o8rA9 ILE 46 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1o8rA9 LEU 47 H -0.07 -0.08 -0.18 -0.55 8.37 7.50 1o8rA9 LEU 47 HA -0.08 0.10 0.36 -0.75 4.35 3.98 1o8rA9 LEU 47 HB2 -0.04 0.27 -0.21 -0.04 1.64 1.62 1o8rA9 LEU 47 HB3 -0.05 -0.03 -0.09 -0.04 1.64 1.43 1o8rA9 LEU 47 HG -0.07 0.02 -0.24 -0.04 1.64 1.31 1o8rA9 LEU 47 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 1o8rA9 LEU 47 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.76 1o8rA9 CYS 48 H -0.18 0.12 0.06 -0.55 8.50 7.96 1o8rA9 CYS 48 HA -0.46 0.01 0.42 -0.75 4.58 3.80 1o8rA9 CYS 48 HB2 -0.30 0.08 -0.32 -0.04 2.97 2.39 1o8rA9 CYS 48 HB3 -0.98 0.08 -0.03 -0.04 2.97 2.00 1o8rA9 SER 49 H -0.18 0.48 0.17 -0.55 8.46 8.39 1o8rA9 SER 49 HA -0.08 0.04 0.34 -0.75 4.49 4.04 1o8rA9 SER 49 HB2 -0.05 0.01 0.05 -0.04 3.95 3.92 1o8rA9 SER 49 HB3 -0.07 -0.07 0.03 -0.04 3.93 3.78 1o8rA9 ASN 50 H -0.13 0.01 -0.15 -0.55 8.53 7.71 1o8rA9 ASN 50 HA 0.01 0.16 0.57 -0.75 4.76 4.74 1o8rA9 ASN 50 HB2 0.05 -0.06 0.15 -0.04 2.88 2.98 1o8rA9 ASN 50 HB3 0.14 -0.11 -0.03 -0.04 2.79 2.75 1o8rA9 ASN 50 HD21 0.09 -0.10 0.03 -0.04 7.03 7.01 1o8rA9 ASN 50 HD22 0.04 0.35 0.08 -0.04 7.74 8.17 1o8rA9 PRO 51 HA 0.04 0.13 0.33 -0.51 4.44 4.43 1o8rA9 PRO 51 HB2 0.04 -0.00 -0.00 -0.04 2.28 2.27 1o8rA9 PRO 51 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 1o8rA9 PRO 51 HG2 0.02 -0.01 0.07 -0.04 2.03 2.07 1o8rA9 PRO 51 HG3 0.01 0.06 0.12 -0.04 2.03 2.18 1o8rA9 PRO 51 HD2 0.03 0.01 0.24 -0.04 3.68 3.92 1o8rA9 PRO 51 HD3 0.00 0.59 0.47 -0.04 3.65 4.67 1o8rA9 ASN 52 H 0.12 -0.02 -0.83 -0.55 8.53 7.25 1o8rA9 ASN 52 HA 0.10 0.18 0.77 -0.75 4.76 5.05 1o8rA9 ASN 52 HB2 0.06 -0.01 -0.05 -0.04 2.88 2.84 1o8rA9 ASN 52 HB3 0.04 0.01 0.13 -0.04 2.79 2.93 1o8rA9 ASN 52 HD21 0.03 0.01 -0.10 -0.04 7.03 6.94 1o8rA9 ASN 52 HD22 0.03 -0.02 -0.10 -0.04 7.74 7.61 1o8rA9 PHE 53 H 0.53 0.40 -0.15 -0.55 8.34 8.57 1o8rA9 PHE 53 HA 0.01 0.17 0.36 -0.75 4.62 4.41 1o8rA9 PHE 53 HB2 0.01 0.03 0.05 -0.04 3.15 3.20 1o8rA9 PHE 53 HB3 0.01 0.02 0.10 -0.04 3.06 3.15 1o8rA9 PHE 53 HD2 0.01 0.04 -0.14 -0.04 7.28 7.15 1o8rA9 PHE 53 HE2 0.01 -0.00 -0.25 -0.04 7.38 7.10 1o8rA9 PHE 53 HZ 0.01 -0.01 -0.32 -0.04 7.32 6.96 1o8rA9 PRO 54 HA -0.28 0.11 0.36 -0.51 4.44 4.12 1o8rA9 PRO 54 HB2 -0.13 -0.06 0.18 -0.04 2.28 2.23 1o8rA9 PRO 54 HB3 -0.07 -0.00 0.08 -0.04 2.02 1.98 1o8rA9 PRO 54 HG2 0.09 0.06 -0.03 -0.04 2.03 2.11 1o8rA9 PRO 54 HG3 0.02 -0.06 -0.21 -0.04 2.03 1.75 1o8rA9 PRO 54 HD2 0.41 0.12 0.02 -0.04 3.68 4.19 1o8rA9 PRO 54 HD3 0.09 0.28 -0.06 -0.04 3.65 3.92 1o8rA9 GLU 55 H -0.56 0.81 0.40 -0.55 8.60 8.70 1o8rA9 GLU 55 HA -0.65 0.06 0.19 -0.75 4.29 3.13 1o8rA9 GLU 55 HB2 -0.14 0.17 0.11 -0.04 2.09 2.18 1o8rA9 GLU 55 HB3 -0.17 -0.05 0.06 -0.04 1.99 1.78 1o8rA9 GLU 55 HG2 -0.05 -0.05 -0.12 -0.04 2.34 2.08 1o8rA9 GLU 55 HG3 0.07 0.03 0.03 -0.04 2.34 2.42 1o8rA9 GLU 56 H -0.25 0.03 -0.67 -0.55 8.60 7.16 1o8rA9 GLU 56 HA -0.17 0.05 0.34 -0.75 4.29 3.76 1o8rA9 GLU 56 HB2 -0.09 -0.03 0.02 -0.04 2.09 1.95 1o8rA9 GLU 56 HB3 -0.40 0.05 0.02 -0.04 1.99 1.62 1o8rA9 GLU 56 HG2 -0.16 0.03 0.04 -0.04 2.34 2.21 1o8rA9 GLU 56 HG3 -0.15 -0.07 0.02 -0.04 2.34 2.10 1o8rA9 LEU 57 H -0.15 1.18 -0.29 -0.55 8.37 8.56 1o8rA9 LEU 57 HA 0.38 0.02 0.49 -0.75 4.35 4.48 1o8rA9 LEU 57 HB2 0.24 0.16 -0.04 -0.04 1.64 1.96 1o8rA9 LEU 57 HB3 0.23 -0.12 0.07 -0.04 1.64 1.79 1o8rA9 LEU 57 HG 0.27 -0.05 -0.03 -0.04 1.64 1.78 1o8rA9 LEU 57 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 1o8rA9 LEU 57 HD23 -0.15 0.00 -0.04 -0.04 0.89 0.66 1o8rA9 LYS 58 H 0.09 0.84 -0.52 -0.55 8.42 8.28 1o8rA9 LYS 58 HA 0.40 -0.04 0.28 -0.75 4.32 4.21 1o8rA9 LYS 58 HB2 0.03 0.17 0.14 -0.04 1.87 2.17 1o8rA9 LYS 58 HB3 0.05 -0.06 -0.05 -0.04 1.79 1.68 1o8rA9 LYS 58 HG2 0.26 -0.03 0.10 -0.04 1.46 1.75 1o8rA9 LYS 58 HG3 0.07 -0.04 0.02 -0.04 1.46 1.47 1o8rA9 LYS 58 HD2 0.07 -0.02 -0.05 -0.04 1.69 1.66 1o8rA9 LYS 58 HD3 0.17 -0.05 -0.00 -0.04 1.68 1.75 1o8rA9 LYS 58 HE2 0.15 0.03 -0.04 -0.04 2.99 3.10 1o8rA9 LYS 58 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 1o8rA9 PRO 59 HA 0.01 0.07 0.32 -0.51 4.44 4.33 1o8rA9 PRO 59 HB2 0.03 0.01 -0.07 -0.04 2.28 2.21 1o8rA9 PRO 59 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 1o8rA9 PRO 59 HG2 0.05 0.05 0.03 -0.04 2.03 2.12 1o8rA9 PRO 59 HG3 -0.23 0.03 0.02 -0.04 2.03 1.80 1o8rA9 PRO 59 HD2 0.09 0.13 -0.44 -0.04 3.68 3.42 1o8rA9 PRO 59 HD3 -0.05 0.11 0.02 -0.04 3.65 3.69 1o8rA9 LEU 60 H 0.07 0.22 -0.25 -0.55 8.37 7.86 1o8rA9 LEU 60 HA -0.01 -0.05 0.34 -0.75 4.35 3.87 1o8rA9 LEU 60 HB2 0.01 -0.02 0.17 -0.04 1.64 1.77 1o8rA9 LEU 60 HB3 0.07 0.03 0.04 -0.04 1.64 1.74 1o8rA9 LEU 60 HG -0.03 -0.09 0.03 -0.04 1.64 1.51 1o8rA9 LEU 60 HD13 -0.18 0.01 -0.03 -0.04 0.93 0.69 1o8rA9 LEU 60 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 1o8rA9 CYS 61 H 0.07 0.49 -0.26 -0.55 8.50 8.25 1o8rA9 CYS 61 HA -0.04 -0.05 0.42 -0.75 4.58 4.16 1o8rA9 CYS 61 HB2 -0.02 0.30 0.12 -0.04 2.97 3.32 1o8rA9 CYS 61 HB3 -0.13 -0.30 0.10 -0.04 2.97 2.61 1o8rA9 LYS 62 H 0.01 0.38 -0.30 -0.55 8.42 7.95 1o8rA9 LYS 62 HA -0.01 0.07 0.51 -0.75 4.32 4.13 1o8rA9 LYS 62 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 1o8rA9 LYS 62 HB3 0.00 -0.08 0.15 -0.04 1.79 1.83 1o8rA9 LYS 62 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.38 1o8rA9 LYS 62 HG3 0.01 0.24 -0.02 -0.04 1.46 1.65 1o8rA9 LYS 62 HD2 0.01 -0.06 -0.09 -0.04 1.69 1.50 1o8rA9 LYS 62 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1o8rA9 LYS 62 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1o8rA9 LYS 62 HE3 0.03 0.02 -0.14 -0.04 2.99 2.85 1o8rA9 GLU 63 H -0.01 0.38 -0.59 -0.55 8.60 7.84 1o8rA9 GLU 63 HA -0.00 0.22 0.95 -0.75 4.29 4.71 1o8rA9 GLU 63 HB2 -0.00 -0.16 0.07 -0.04 2.09 1.96 1o8rA9 GLU 63 HB3 0.01 0.07 -0.09 -0.04 1.99 1.94 1o8rA9 GLU 63 HG2 0.00 0.33 0.24 -0.04 2.34 2.87 1o8rA9 GLU 63 HG3 -0.01 -0.26 0.21 -0.04 2.34 2.24 1o8rA9 PRO 64 HA -0.01 0.15 0.39 -0.51 4.44 4.46 1o8rA9 PRO 64 HB2 -0.01 0.01 0.00 -0.04 2.28 2.24 1o8rA9 PRO 64 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1o8rA9 PRO 64 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 1o8rA9 PRO 64 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 1o8rA9 PRO 64 HD2 -0.00 0.07 0.25 -0.04 3.68 3.96 1o8rA9 PRO 64 HD3 -0.00 0.29 0.23 -0.04 3.65 4.12 1o8rA9 ASN 65 H -0.01 0.11 -0.56 -0.55 8.53 7.53 1o8rA9 ASN 65 HA -0.01 0.10 0.52 -0.75 4.76 4.61 1o8rA9 ASN 65 HB2 -0.01 0.06 0.01 -0.04 2.88 2.90 1o8rA9 ASN 65 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.77 1o8rA9 ASN 65 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.02 1o8rA9 ASN 65 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 1o8rA9 ALA 66 H -0.02 0.60 -0.18 -0.55 8.40 8.26 1o8rA9 ALA 66 HA -0.02 -0.07 0.32 -0.75 4.34 3.81 1o8rA9 ALA 66 HB3 -0.02 0.10 -0.04 -0.04 1.41 1.41 1o8rA9 GLN 67 H -0.02 0.29 -0.46 -0.55 8.47 7.73 1o8rA9 GLN 67 HA -0.02 -0.04 0.35 -0.75 4.36 3.89 1o8rA9 GLN 67 HB2 -0.02 0.05 0.08 -0.04 2.15 2.22 1o8rA9 GLN 67 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 1o8rA9 GLN 67 HG2 -0.02 -0.00 -0.14 -0.04 2.40 2.20 1o8rA9 GLN 67 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 1o8rA9 GLN 67 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 1o8rA9 GLN 67 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1o8rA9 GLU 68 H -0.02 0.25 -0.15 -0.55 8.60 8.13 1o8rA9 GLU 68 HA -0.02 0.07 0.54 -0.75 4.29 4.12 1o8rA9 GLU 68 HB2 -0.01 -0.00 0.11 -0.04 2.09 2.14 1o8rA9 GLU 68 HB3 -0.02 0.05 0.16 -0.04 1.99 2.14 1o8rA9 GLU 68 HG2 -0.02 -0.02 -0.13 -0.04 2.34 2.13 1o8rA9 GLU 68 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.33 1o8rA9 ILE 69 H -0.02 0.76 0.01 -0.55 8.25 8.45 1o8rA9 ILE 69 HA -0.04 0.02 0.39 -0.75 4.18 3.80 1o8rA9 ILE 69 HB -0.04 -0.00 0.07 -0.04 1.89 1.88 1o8rA9 ILE 69 HG12 -0.04 0.00 -0.02 -0.04 1.49 1.39 1o8rA9 ILE 69 HG13 -0.03 0.15 -0.03 -0.04 1.21 1.26 1o8rA9 ILE 69 HG23 -0.10 -0.01 -0.07 -0.04 0.93 0.71 1o8rA9 ILE 69 HD13 -0.05 -0.02 -0.13 -0.04 0.88 0.64 1o8rA9 LEU 70 H -0.02 0.77 -0.07 -0.55 8.37 8.50 1o8rA9 LEU 70 HA -0.00 -0.02 0.31 -0.75 4.35 3.89 1o8rA9 LEU 70 HB2 -0.00 0.02 0.09 -0.04 1.64 1.71 1o8rA9 LEU 70 HB3 -0.01 0.05 0.10 -0.04 1.64 1.74 1o8rA9 LEU 70 HG 0.00 -0.06 -0.04 -0.04 1.64 1.50 1o8rA9 LEU 70 HD13 -0.01 0.09 -0.47 -0.04 0.93 0.50 1o8rA9 LEU 70 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.83 1o8rA9 GLN 71 H -0.02 0.36 -0.26 -0.55 8.47 8.01 1o8rA9 GLN 71 HA -0.02 -0.24 0.40 -0.75 4.36 3.75 1o8rA9 GLN 71 HB2 -0.02 0.08 0.16 -0.04 2.15 2.33 1o8rA9 GLN 71 HB3 -0.02 0.15 0.15 -0.04 2.02 2.26 1o8rA9 GLN 71 HG2 -0.02 0.01 -0.19 -0.04 2.40 2.16 1o8rA9 GLN 71 HG3 -0.02 -0.11 -0.01 -0.04 2.39 2.21 1o8rA9 GLN 71 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.88 1o8rA9 GLN 71 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1o8rA9 ARG 72 H -0.02 0.44 -0.19 -0.55 8.46 8.13 1o8rA9 ARG 72 HA -0.02 -0.04 0.38 -0.75 4.34 3.91 1o8rA9 ARG 72 HB2 -0.03 0.15 0.22 -0.04 1.90 2.20 1o8rA9 ARG 72 HB3 -0.02 -0.06 0.04 -0.04 1.80 1.72 1o8rA9 ARG 72 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.60 1o8rA9 ARG 72 HG3 -0.02 0.27 0.15 -0.04 1.67 2.03 1o8rA9 ARG 72 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1o8rA9 ARG 72 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1o8rA9 LEU 73 H -0.02 0.74 -0.06 -0.55 8.37 8.47 1o8rA9 LEU 73 HA -0.01 -0.04 0.34 -0.75 4.35 3.88 1o8rA9 LEU 73 HB2 -0.01 0.18 0.19 -0.04 1.64 1.96 1o8rA9 LEU 73 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 1o8rA9 LEU 73 HG -0.05 0.25 0.02 -0.04 1.64 1.82 1o8rA9 LEU 73 HD13 -0.06 -0.05 -0.16 -0.04 0.93 0.62 1o8rA9 LEU 73 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 1o8rA9 GLU 74 H -0.01 0.63 -0.15 -0.55 8.60 8.52 1o8rA9 GLU 74 HA -0.02 -0.01 0.26 -0.75 4.29 3.77 1o8rA9 GLU 74 HB2 -0.03 0.10 0.20 -0.04 2.09 2.31 1o8rA9 GLU 74 HB3 -0.05 -0.01 -0.24 -0.04 1.99 1.65 1o8rA9 GLU 74 HG2 -0.01 0.30 -0.01 -0.04 2.34 2.58 1o8rA9 GLU 74 HG3 -0.02 -0.07 -0.11 -0.04 2.34 2.09 1o8rA9 GLU 75 H -0.03 0.55 -0.04 -0.55 8.60 8.53 1o8rA9 GLU 75 HA -0.04 -0.02 0.40 -0.75 4.29 3.87 1o8rA9 GLU 75 HB2 -0.03 -0.01 0.15 -0.04 2.09 2.16 1o8rA9 GLU 75 HB3 -0.02 0.10 0.23 -0.04 1.99 2.26 1o8rA9 GLU 75 HG2 -0.02 0.01 -0.17 -0.04 2.34 2.11 1o8rA9 GLU 75 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 1o8rA9 ILE 76 H -0.01 0.58 -0.03 -0.55 8.25 8.24 1o8rA9 ILE 76 HA -0.00 -0.00 0.41 -0.75 4.18 3.83 1o8rA9 ILE 76 HB 0.01 0.12 0.13 -0.04 1.89 2.11 1o8rA9 ILE 76 HG12 -0.01 0.25 0.08 -0.04 1.49 1.77 1o8rA9 ILE 76 HG13 0.01 -0.09 -0.01 -0.04 1.21 1.08 1o8rA9 ILE 76 HG23 0.02 -0.01 0.01 -0.04 0.93 0.91 1o8rA9 ILE 76 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.80 1o8rA9 ALA 77 H -0.01 0.50 -0.38 -0.55 8.40 7.98 1o8rA9 ALA 77 HA 0.02 -0.05 0.35 -0.75 4.34 3.91 1o8rA9 ALA 77 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 1o8rA9 GLU 78 H -0.03 0.54 -0.26 -0.55 8.60 8.30 1o8rA9 GLU 78 HA -0.02 -0.29 0.33 -0.75 4.29 3.55 1o8rA9 GLU 78 HB2 -0.03 0.31 0.23 -0.04 2.09 2.56 1o8rA9 GLU 78 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.91 1o8rA9 GLU 78 HG2 -0.21 -0.11 0.17 -0.04 2.34 2.15 1o8rA9 GLU 78 HG3 -0.09 0.25 0.17 -0.04 2.34 2.63 1o8rA9 ASP 79 H 0.01 0.40 -0.17 -0.55 8.40 8.09 1o8rA9 ASP 79 HA 0.04 0.13 0.73 -0.75 4.63 4.77 1o8rA9 ASP 79 HB2 0.02 -0.05 -0.27 -0.04 2.71 2.37 1o8rA9 ASP 79 HB3 0.02 -0.14 -0.12 -0.04 2.70 2.42 1o8rA9 PRO 80 HA 0.03 0.13 0.40 -0.51 4.44 4.48 1o8rA9 PRO 80 HB2 0.02 0.00 0.06 -0.04 2.28 2.32 1o8rA9 PRO 80 HB3 0.02 0.07 0.10 -0.04 2.02 2.17 1o8rA9 PRO 80 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 1o8rA9 PRO 80 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 1o8rA9 PRO 80 HD2 0.03 0.08 0.24 -0.04 3.68 3.98 1o8rA9 PRO 80 HD3 0.03 0.24 0.20 -0.04 3.65 4.08 1o8rA9 GLY 81 H 0.02 0.15 -0.01 -0.55 8.43 8.05 1o8rA9 GLY 81 HA2 0.01 0.12 0.57 -0.51 4.01 4.20 1o8rA9 GLY 81 HA3 0.01 0.07 0.26 -0.51 4.01 3.84 1o8rA9 THR 82 H 0.01 0.21 0.16 -0.55 8.28 8.11 1o8rA9 THR 82 HA 0.03 0.15 0.48 -0.75 4.39 4.30 1o8rA9 THR 82 HB 0.07 -0.01 -0.05 -0.04 4.32 4.28 1o8rA9 THR 82 HG23 -0.01 0.03 -0.03 -0.04 1.22 1.17 1o8rA9 CYS 83 H 0.05 0.23 -0.18 -0.55 8.50 8.05 1o8rA9 CYS 83 HA 0.08 -0.06 0.28 -0.75 4.58 4.12 1o8rA9 CYS 83 HB2 0.06 -0.02 0.02 -0.04 2.97 2.99 1o8rA9 CYS 83 HB3 0.04 0.10 -0.01 -0.04 2.97 3.07 1o8rA9 GLU 84 H 0.03 0.15 -0.44 -0.55 8.60 7.80 1o8rA9 GLU 84 HA 0.03 0.14 0.31 -0.75 4.29 4.01 1o8rA9 GLU 84 HB2 0.03 -0.00 0.04 -0.04 2.09 2.11 1o8rA9 GLU 84 HB3 0.02 0.03 -0.06 -0.04 1.99 1.94 1o8rA9 GLU 84 HG2 0.02 0.01 -0.13 -0.04 2.34 2.21 1o8rA9 GLU 84 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 1o8rA9 ILE 85 H 0.03 0.11 -0.64 -0.55 8.25 7.20 1o8rA9 ILE 85 HA 0.02 0.18 0.67 -0.75 4.18 4.30 1o8rA9 ILE 85 HB 0.02 0.00 0.14 -0.04 1.89 2.01 1o8rA9 ILE 85 HG12 0.04 0.12 0.15 -0.04 1.49 1.76 1o8rA9 ILE 85 HG13 0.04 -0.07 -0.06 -0.04 1.21 1.07 1o8rA9 ILE 85 HG23 0.02 0.06 -0.07 -0.04 0.93 0.90 1o8rA9 ILE 85 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 1o8rA9 CYS 86 H 0.03 0.44 -0.49 -0.55 8.50 7.94 1o8rA9 CYS 86 HA 0.03 0.10 0.38 -0.75 4.58 4.33 1o8rA9 CYS 86 HB2 0.02 -0.02 -0.57 -0.04 2.97 2.36 1o8rA9 CYS 86 HB3 0.01 -0.01 0.11 -0.04 2.97 3.05 1o8rA9 ALA 87 H 0.05 0.22 -0.65 -0.55 8.40 7.47 1o8rA9 ALA 87 HA 0.05 0.09 0.41 -0.75 4.34 4.14 1o8rA9 ALA 87 HB3 0.05 -0.03 0.07 -0.04 1.41 1.46 1o8rA9 TYR 88 H 0.12 0.14 -0.54 -0.55 8.29 7.46 1o8rA9 TYR 88 HA 0.01 0.21 0.64 -0.75 4.56 4.67 1o8rA9 TYR 88 HB2 0.01 0.09 -0.33 -0.04 3.06 2.78 1o8rA9 TYR 88 HB3 0.01 -0.13 -0.13 -0.04 2.98 2.70 1o8rA9 TYR 88 HD2 0.01 0.03 0.04 -0.04 7.15 7.18 1o8rA9 TYR 88 HE2 0.00 0.06 -0.01 -0.04 6.85 6.86 1o8rA9 ALA 89 H -1.47 0.17 0.09 -0.55 8.40 6.65 1o8rA9 ALA 89 HA -0.16 0.19 0.43 -0.75 4.34 4.05 1o8rA9 ALA 89 HB3 -0.37 0.01 0.06 -0.04 1.41 1.08 1o8rA9 ALA 90 H 0.20 -0.09 -0.70 -0.55 8.40 7.27 1o8rA9 ALA 90 HA 0.14 0.08 0.35 -0.75 4.34 4.15 1o8rA9 ALA 90 HB3 0.20 -0.02 -0.03 -0.04 1.41 1.53 1o8rA9 CYS 91 H 0.06 0.14 -0.25 -0.55 8.50 7.90 1o8rA9 CYS 91 HA 0.05 0.48 0.86 -0.75 4.58 5.22 1o8rA9 CYS 91 HB2 0.05 -0.18 0.24 -0.04 2.97 3.04 1o8rA9 CYS 91 HB3 0.03 -0.00 -0.00 -0.04 2.97 2.95 1o8rA9 THR 92 H 0.03 0.37 0.30 -0.55 8.28 8.43 1o8rA9 THR 92 HA -0.00 0.17 0.89 -0.75 4.39 4.69 1o8rA9 THR 92 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 1o8rA9 THR 92 HG23 0.02 0.04 -0.18 -0.04 1.22 1.05 1o8rA9 GLY 93 H -0.01 0.16 0.11 -0.55 8.43 8.14 1o8rA9 GLY 93 HA2 -0.00 0.21 0.67 -0.51 4.01 4.37 1o8rA9 GLY 93 HA3 -0.01 -0.03 0.35 -0.51 4.01 3.81 1o8rA9 CYS 94 H 0.00 0.03 -0.74 -0.55 8.50 7.25 1o8rA9 CYS 94 HA 0.01 0.09 0.07 -0.75 4.58 3.99 1o8rA9 CYS 94 HB2 -0.00 -0.10 -0.51 -0.04 2.97 2.32 1o8rA9 CYS 94 HB3 0.00 0.03 0.02 -0.04 2.97 2.98