============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 9 0.900 8.709 11.170 -2.528 -99.200 -91.000 TYR 13 0.840 4.057 6.324 9.395 -99.200 -91.000 TYR 15 0.840 -0.899 2.744 12.349 -99.200 -91.000 PHE 53 1.000 0.205 7.729 -0.535 -99.200 -91.000 PHE 72 1.000 -8.222 -9.441 1.039 -99.200 -91.000 PHE 80 1.000 -1.088 12.204 5.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2diuA9 GLY 1 HA2 0.05 -0.03 0.11 -0.51 4.01 3.63 2diuA9 GLY 1 HA3 0.04 -0.04 0.17 -0.51 4.01 3.68 2diuA9 SER 2 H 0.04 0.10 0.07 -0.55 8.46 8.13 2diuA9 SER 2 HA 0.01 0.07 0.33 -0.75 4.49 4.14 2diuA9 SER 2 HB2 0.03 -0.00 0.13 -0.04 3.95 4.07 2diuA9 SER 2 HB3 0.03 -0.07 0.12 -0.04 3.93 3.97 2diuA9 SER 3 H 0.03 -0.01 -0.17 -0.55 8.46 7.76 2diuA9 SER 3 HA 0.01 0.08 0.49 -0.75 4.49 4.31 2diuA9 SER 3 HB2 0.02 -0.05 0.10 -0.04 3.95 3.98 2diuA9 SER 3 HB3 0.02 -0.02 0.09 -0.04 3.93 3.99 2diuA9 GLY 4 H 0.02 0.10 -0.03 -0.55 8.43 7.97 2diuA9 GLY 4 HA2 0.01 0.16 0.37 -0.51 4.01 4.04 2diuA9 GLY 4 HA3 0.01 -0.02 0.27 -0.51 4.01 3.77 2diuA9 SER 5 H 0.01 0.17 0.05 -0.55 8.46 8.14 2diuA9 SER 5 HA 0.01 0.22 0.95 -0.75 4.49 4.92 2diuA9 SER 5 HB2 0.01 -0.08 0.13 -0.04 3.95 3.97 2diuA9 SER 5 HB3 0.01 0.15 0.02 -0.04 3.93 4.07 2diuA9 SER 6 H 0.01 0.29 -0.16 -0.55 8.46 8.06 2diuA9 SER 6 HA 0.01 0.19 0.93 -0.75 4.49 4.87 2diuA9 SER 6 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 2diuA9 SER 6 HB3 0.01 0.04 0.06 -0.04 3.93 3.99 2diuA9 GLY 7 H -0.00 0.21 -0.05 -0.55 8.43 8.05 2diuA9 GLY 7 HA2 -0.02 0.03 0.33 -0.51 4.01 3.85 2diuA9 GLY 7 HA3 -0.00 0.03 0.38 -0.51 4.01 3.90 2diuA9 CYS 8 H -0.00 -0.07 -0.26 -0.55 8.50 7.63 2diuA9 CYS 8 HA 0.07 0.21 0.87 -0.75 4.58 4.97 2diuA9 CYS 8 HB2 0.03 -0.09 0.03 -0.04 2.97 2.89 2diuA9 CYS 8 HB3 0.06 0.05 0.17 -0.04 2.97 3.21 2diuA9 HIS 9 H 0.16 0.06 0.18 -0.55 8.41 8.27 2diuA9 HIS 9 HA 0.03 0.49 0.89 -0.75 4.63 5.29 2diuA9 HIS 9 HB2 0.01 -0.08 0.09 -0.04 3.26 3.24 2diuA9 HIS 9 HB3 0.01 -0.03 -0.01 -0.04 3.20 3.13 2diuA9 HIS 9 HD2 0.01 -0.04 -0.09 -0.04 6.97 6.80 2diuA9 HIS 9 HE1 -0.01 -0.04 -0.12 -0.04 7.75 7.54 2diuA9 THR 10 H 0.14 0.81 0.05 -0.55 8.28 8.73 2diuA9 THR 10 HA 0.01 0.16 0.92 -0.75 4.39 4.72 2diuA9 THR 10 HB 0.01 0.02 -0.23 -0.04 4.32 4.08 2diuA9 THR 10 HG23 -0.18 0.01 -0.12 -0.04 1.22 0.88 2diuA9 LEU 11 H -0.07 0.17 0.12 -0.55 8.37 8.05 2diuA9 LEU 11 HA 0.02 0.17 0.86 -0.75 4.35 4.65 2diuA9 LEU 11 HB2 -0.10 -0.03 0.14 -0.04 1.64 1.61 2diuA9 LEU 11 HB3 -0.02 0.08 0.11 -0.04 1.64 1.77 2diuA9 LEU 11 HG 0.03 -0.12 -0.06 -0.04 1.64 1.45 2diuA9 LEU 11 HD13 0.05 -0.01 0.00 -0.04 0.93 0.94 2diuA9 LEU 11 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2diuA9 LEU 12 H -0.01 0.25 0.24 -0.55 8.37 8.31 2diuA9 LEU 12 HA -0.54 0.26 0.91 -0.75 4.35 4.23 2diuA9 LEU 12 HB2 0.18 -0.12 0.01 -0.04 1.64 1.67 2diuA9 LEU 12 HB3 -0.07 0.03 -0.10 -0.04 1.64 1.45 2diuA9 LEU 12 HG -0.60 -0.00 -0.21 -0.04 1.64 0.78 2diuA9 LEU 12 HD13 -0.30 0.07 -0.11 -0.04 0.93 0.54 2diuA9 LEU 12 HD23 -1.02 0.03 -0.20 -0.04 0.89 -0.34 2diuA9 TYR 13 H -0.10 0.50 0.24 -0.55 8.29 8.38 2diuA9 TYR 13 HA -0.15 0.31 1.18 -0.75 4.56 5.15 2diuA9 TYR 13 HB2 0.19 0.11 0.08 -0.04 3.06 3.40 2diuA9 TYR 13 HB3 -0.16 -0.05 -0.01 -0.04 2.98 2.72 2diuA9 TYR 13 HD2 0.05 0.14 -0.52 -0.04 7.15 6.79 2diuA9 TYR 13 HE2 0.03 -0.06 -0.10 -0.04 6.85 6.69 2diuA9 VAL 14 H -0.14 0.69 0.35 -0.55 8.24 8.59 2diuA9 VAL 14 HA -0.02 0.38 1.03 -0.75 4.13 4.77 2diuA9 VAL 14 HB -0.08 -0.12 0.01 -0.04 2.12 1.89 2diuA9 VAL 14 HG13 0.01 0.04 -0.07 -0.04 0.97 0.92 2diuA9 VAL 14 HG23 0.01 -0.03 -0.19 -0.04 0.95 0.70 2diuA9 TYR 15 H 0.12 0.73 0.42 -0.55 8.29 9.02 2diuA9 TYR 15 HA 0.03 0.26 0.95 -0.75 4.56 5.05 2diuA9 TYR 15 HB2 0.04 -0.01 0.00 -0.04 3.06 3.05 2diuA9 TYR 15 HB3 0.03 -0.09 0.15 -0.04 2.98 3.03 2diuA9 TYR 15 HD2 0.04 0.00 -0.14 -0.04 7.15 7.02 2diuA9 TYR 15 HE2 0.07 -0.02 -0.05 -0.04 6.85 6.82 2diuA9 ASN 16 H 0.17 0.11 0.23 -0.55 8.53 8.50 2diuA9 ASN 16 HA 0.08 -0.03 0.41 -0.75 4.76 4.47 2diuA9 ASN 16 HB2 0.10 -0.02 -0.17 -0.04 2.88 2.75 2diuA9 ASN 16 HB3 0.06 0.20 0.33 -0.04 2.79 3.34 2diuA9 ASN 16 HD21 0.04 0.09 0.03 -0.04 7.03 7.15 2diuA9 ASN 16 HD22 0.03 -0.04 0.00 -0.04 7.74 7.70 2diuA9 LEU 17 H 0.06 0.21 0.08 -0.55 8.37 8.17 2diuA9 LEU 17 HA 0.05 0.23 0.64 -0.75 4.35 4.52 2diuA9 LEU 17 HB2 0.03 -0.11 -0.16 -0.04 1.64 1.36 2diuA9 LEU 17 HB3 0.04 0.03 -0.20 -0.04 1.64 1.47 2diuA9 LEU 17 HG 0.02 0.03 -0.48 -0.04 1.64 1.17 2diuA9 LEU 17 HD13 -0.01 -0.05 -0.66 -0.04 0.93 0.17 2diuA9 LEU 17 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 2diuA9 PRO 18 HA 0.05 0.05 0.40 -0.51 4.44 4.43 2diuA9 PRO 18 HB2 0.05 -0.18 0.13 -0.04 2.28 2.24 2diuA9 PRO 18 HB3 0.09 0.16 0.09 -0.04 2.02 2.32 2diuA9 PRO 18 HG2 0.13 0.04 0.05 -0.04 2.03 2.21 2diuA9 PRO 18 HG3 0.22 0.05 0.01 -0.04 2.03 2.27 2diuA9 PRO 18 HD2 0.08 0.08 0.07 -0.04 3.68 3.87 2diuA9 PRO 18 HD3 0.09 0.23 0.12 -0.04 3.65 4.05 2diuA9 ALA 19 H 0.03 0.33 0.26 -0.55 8.40 8.48 2diuA9 ALA 19 HA 0.02 0.10 0.19 -0.75 4.34 3.89 2diuA9 ALA 19 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2diuA9 ASN 20 H 0.01 0.02 -0.28 -0.55 8.53 7.74 2diuA9 ASN 20 HA -0.01 0.05 0.32 -0.75 4.76 4.37 2diuA9 ASN 20 HB2 -0.01 -0.03 0.02 -0.04 2.88 2.83 2diuA9 ASN 20 HB3 -0.02 0.01 -0.07 -0.04 2.79 2.68 2diuA9 ASN 20 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 2diuA9 ASN 20 HD22 0.00 0.02 -0.00 -0.04 7.74 7.71 2diuA9 LYS 21 H -0.01 0.02 -0.32 -0.55 8.42 7.56 2diuA9 LYS 21 HA -0.10 -0.07 0.37 -0.75 4.32 3.77 2diuA9 LYS 21 HB2 0.01 0.17 0.10 -0.04 1.87 2.12 2diuA9 LYS 21 HB3 -0.15 -0.03 -0.04 -0.04 1.79 1.53 2diuA9 LYS 21 HG2 -0.03 -0.10 0.01 -0.04 1.46 1.30 2diuA9 LYS 21 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.45 2diuA9 LYS 21 HD2 -0.18 -0.03 -0.04 -0.04 1.69 1.39 2diuA9 LYS 21 HD3 -0.18 0.01 -0.05 -0.04 1.68 1.42 2diuA9 LYS 21 HE2 -1.41 0.04 -0.05 -0.04 2.99 1.53 2diuA9 LYS 21 HE3 -0.59 -0.02 -0.04 -0.04 2.99 2.30 2diuA9 ASP 22 H -0.06 0.08 0.24 -0.55 8.40 8.10 2diuA9 ASP 22 HA -0.02 0.09 0.37 -0.75 4.63 4.32 2diuA9 ASP 22 HB2 -0.04 0.09 0.19 -0.04 2.71 2.92 2diuA9 ASP 22 HB3 -0.03 -0.14 0.06 -0.04 2.70 2.55 2diuA9 GLY 23 H -0.00 0.17 0.18 -0.55 8.43 8.23 2diuA9 GLY 23 HA2 0.02 0.14 0.38 -0.51 4.01 4.04 2diuA9 GLY 23 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 2diuA9 LYS 24 H 0.00 0.10 -0.13 -0.55 8.42 7.83 2diuA9 LYS 24 HA 0.01 0.04 0.30 -0.75 4.32 3.91 2diuA9 LYS 24 HB2 -0.00 -0.05 0.01 -0.04 1.87 1.78 2diuA9 LYS 24 HB3 0.00 0.06 -0.05 -0.04 1.79 1.76 2diuA9 LYS 24 HG2 0.00 0.04 0.04 -0.04 1.46 1.50 2diuA9 LYS 24 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.44 2diuA9 LYS 24 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 2diuA9 LYS 24 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 2diuA9 LYS 24 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2diuA9 LYS 24 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2diuA9 SER 25 H 0.00 0.15 -0.51 -0.55 8.46 7.55 2diuA9 SER 25 HA 0.06 0.02 0.44 -0.75 4.49 4.25 2diuA9 SER 25 HB2 -0.07 0.15 0.04 -0.04 3.95 4.03 2diuA9 SER 25 HB3 -0.10 0.01 -0.07 -0.04 3.93 3.73 2diuA9 VAL 26 H 0.06 0.50 -0.07 -0.55 8.24 8.18 2diuA9 VAL 26 HA 0.28 0.00 0.28 -0.75 4.13 3.94 2diuA9 VAL 26 HB 0.06 -0.09 0.13 -0.04 2.12 2.18 2diuA9 VAL 26 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.82 2diuA9 VAL 26 HG23 0.07 -0.00 -0.16 -0.04 0.95 0.81 2diuA9 SER 27 H 0.05 0.49 -0.05 -0.55 8.46 8.39 2diuA9 SER 27 HA 0.02 -0.03 0.25 -0.75 4.49 3.98 2diuA9 SER 27 HB2 0.01 -0.02 -0.03 -0.04 3.95 3.87 2diuA9 SER 27 HB3 0.01 0.01 -0.00 -0.04 3.93 3.91 2diuA9 ASN 28 H 0.04 0.35 -0.18 -0.55 8.53 8.20 2diuA9 ASN 28 HA 0.02 -0.07 0.35 -0.75 4.76 4.30 2diuA9 ASN 28 HB2 0.04 0.14 0.19 -0.04 2.88 3.21 2diuA9 ASN 28 HB3 0.07 0.09 0.14 -0.04 2.79 3.05 2diuA9 ASN 28 HD21 0.03 0.06 -0.21 -0.04 7.03 6.87 2diuA9 ASN 28 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 2diuA9 ARG 29 H 0.09 0.52 -0.12 -0.55 8.46 8.40 2diuA9 ARG 29 HA -0.05 -0.06 0.39 -0.75 4.34 3.86 2diuA9 ARG 29 HB2 -0.12 -0.02 0.16 -0.04 1.90 1.88 2diuA9 ARG 29 HB3 -0.01 0.20 0.19 -0.04 1.80 2.14 2diuA9 ARG 29 HG2 -0.51 0.19 0.14 -0.04 1.67 1.45 2diuA9 ARG 29 HG3 -0.16 -0.09 -0.21 -0.04 1.67 1.17 2diuA9 ARG 29 HD2 -0.26 -0.03 0.03 -0.04 3.22 2.91 2diuA9 ARG 29 HD3 -0.16 -0.09 0.15 -0.04 3.22 3.07 2diuA9 LEU 30 H 0.01 0.60 -0.16 -0.55 8.37 8.27 2diuA9 LEU 30 HA -0.01 0.00 0.47 -0.75 4.35 4.05 2diuA9 LEU 30 HB2 0.00 0.14 0.12 -0.04 1.64 1.86 2diuA9 LEU 30 HB3 -0.00 -0.11 -0.10 -0.04 1.64 1.38 2diuA9 LEU 30 HG -0.00 -0.02 -0.09 -0.04 1.64 1.48 2diuA9 LEU 30 HD13 0.02 0.03 -0.23 -0.04 0.93 0.71 2diuA9 LEU 30 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.67 2diuA9 ARG 31 H -0.01 0.75 0.03 -0.55 8.46 8.68 2diuA9 ARG 31 HA -0.03 -0.11 0.31 -0.75 4.34 3.75 2diuA9 ARG 31 HB2 -0.01 0.24 0.18 -0.04 1.90 2.27 2diuA9 ARG 31 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.69 2diuA9 ARG 31 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.59 2diuA9 ARG 31 HG3 -0.02 -0.03 -0.05 -0.04 1.67 1.54 2diuA9 ARG 31 HD2 0.00 -0.06 -0.28 -0.04 3.22 2.84 2diuA9 ARG 31 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 2diuA9 ARG 32 H -0.01 0.57 -0.34 -0.55 8.46 8.12 2diuA9 ARG 32 HA -0.01 -0.02 0.43 -0.75 4.34 3.99 2diuA9 ARG 32 HB2 -0.02 0.26 0.14 -0.04 1.90 2.24 2diuA9 ARG 32 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.70 2diuA9 ARG 32 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.60 2diuA9 ARG 32 HG3 -0.01 0.02 0.01 -0.04 1.67 1.66 2diuA9 ARG 32 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.17 2diuA9 ARG 32 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 2diuA9 LEU 33 H -0.01 0.41 -0.04 -0.55 8.37 8.18 2diuA9 LEU 33 HA 0.01 -0.00 0.39 -0.75 4.35 3.99 2diuA9 LEU 33 HB2 0.01 0.14 0.17 -0.04 1.64 1.91 2diuA9 LEU 33 HB3 0.04 -0.05 0.06 -0.04 1.64 1.64 2diuA9 LEU 33 HG -0.02 0.01 0.07 -0.04 1.64 1.66 2diuA9 LEU 33 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.83 2diuA9 LEU 33 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2diuA9 SER 34 H -0.01 0.42 -0.67 -0.55 8.46 7.66 2diuA9 SER 34 HA 0.03 0.11 0.47 -0.75 4.49 4.35 2diuA9 SER 34 HB2 -0.23 -0.24 -0.46 -0.04 3.95 2.98 2diuA9 SER 34 HB3 -0.06 -0.03 -0.22 -0.04 3.93 3.58 2diuA9 ASP 35 H -0.02 0.66 0.14 -0.55 8.40 8.62 2diuA9 ASP 35 HA -0.04 0.04 0.49 -0.75 4.63 4.37 2diuA9 ASP 35 HB2 -0.02 0.06 0.16 -0.04 2.71 2.86 2diuA9 ASP 35 HB3 -0.01 0.03 0.15 -0.04 2.70 2.83 2diuA9 ASN 36 H 0.01 0.53 -0.13 -0.55 8.53 8.40 2diuA9 ASN 36 HA 0.01 0.05 0.50 -0.75 4.76 4.57 2diuA9 ASN 36 HB2 0.01 0.04 0.09 -0.04 2.88 2.98 2diuA9 ASN 36 HB3 0.02 0.06 -0.02 -0.04 2.79 2.81 2diuA9 ASN 36 HD21 0.02 0.03 -0.06 -0.04 7.03 6.98 2diuA9 ASN 36 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 2diuA9 CYS 37 H 0.06 0.20 -0.52 -0.55 8.50 7.70 2diuA9 CYS 37 HA 0.09 0.08 0.65 -0.75 4.58 4.64 2diuA9 CYS 37 HB2 0.29 0.05 0.10 -0.04 2.97 3.36 2diuA9 CYS 37 HB3 0.17 0.02 0.07 -0.04 2.97 3.19 2diuA9 GLY 38 H 0.05 0.22 -0.86 -0.55 8.43 7.29 2diuA9 GLY 38 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 2diuA9 GLY 38 HA3 0.07 -0.14 0.36 -0.51 4.01 3.79 2diuA9 GLY 39 H -0.13 0.42 0.05 -0.55 8.43 8.22 2diuA9 GLY 39 HA2 -0.58 0.23 0.62 -0.51 4.01 3.77 2diuA9 GLY 39 HA3 -1.07 -0.04 0.16 -0.51 4.01 2.55 2diuA9 LYS 40 H -0.43 0.17 0.14 -0.55 8.42 7.76 2diuA9 LYS 40 HA -0.13 0.12 0.70 -0.75 4.32 4.25 2diuA9 LYS 40 HB2 -0.11 0.08 -0.22 -0.04 1.87 1.57 2diuA9 LYS 40 HB3 -0.11 -0.02 0.06 -0.04 1.79 1.68 2diuA9 LYS 40 HG2 -0.07 0.05 -0.31 -0.04 1.46 1.09 2diuA9 LYS 40 HG3 -0.07 0.01 -0.00 -0.04 1.46 1.36 2diuA9 LYS 40 HD2 -0.05 0.00 -0.05 -0.04 1.69 1.55 2diuA9 LYS 40 HD3 -0.06 -0.02 -0.07 -0.04 1.68 1.49 2diuA9 LYS 40 HE2 -0.04 0.03 -0.10 -0.04 2.99 2.83 2diuA9 LYS 40 HE3 -0.04 0.00 -0.06 -0.04 2.99 2.86 2diuA9 VAL 41 H -0.09 0.17 0.01 -0.55 8.24 7.78 2diuA9 VAL 41 HA -0.06 0.02 0.41 -0.75 4.13 3.74 2diuA9 VAL 41 HB -0.03 -0.00 -0.05 -0.04 2.12 2.00 2diuA9 VAL 41 HG13 -0.03 0.00 0.03 -0.04 0.97 0.92 2diuA9 VAL 41 HG23 -0.02 0.02 -0.24 -0.04 0.95 0.67 2diuA9 LEU 42 H -0.05 0.21 0.59 -0.55 8.37 8.57 2diuA9 LEU 42 HA -0.04 0.01 0.37 -0.75 4.35 3.93 2diuA9 LEU 42 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 2diuA9 LEU 42 HB3 -0.02 -0.05 0.00 -0.04 1.64 1.53 2diuA9 LEU 42 HG -0.04 -0.05 -0.19 -0.04 1.64 1.32 2diuA9 LEU 42 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.78 2diuA9 LEU 42 HD23 -0.06 0.03 -0.00 -0.04 0.89 0.81 2diuA9 SER 43 H -0.01 0.41 0.15 -0.55 8.46 8.46 2diuA9 SER 43 HA -0.02 0.16 0.50 -0.75 4.49 4.38 2diuA9 SER 43 HB2 -0.01 -0.05 -0.11 -0.04 3.95 3.74 2diuA9 SER 43 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.82 2diuA9 ILE 44 H -0.01 0.21 0.06 -0.55 8.25 7.96 2diuA9 ILE 44 HA -0.02 0.12 1.03 -0.75 4.18 4.55 2diuA9 ILE 44 HB -0.00 -0.07 0.13 -0.04 1.89 1.91 2diuA9 ILE 44 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.39 2diuA9 ILE 44 HG13 -0.01 -0.06 -0.71 -0.04 1.21 0.39 2diuA9 ILE 44 HG23 -0.00 0.06 -0.16 -0.04 0.93 0.79 2diuA9 ILE 44 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 2diuA9 THR 45 H -0.03 0.17 -0.01 -0.55 8.28 7.86 2diuA9 THR 45 HA -0.01 0.12 0.91 -0.75 4.39 4.65 2diuA9 THR 45 HB -0.02 -0.01 0.02 -0.04 4.32 4.27 2diuA9 THR 45 HG23 -0.03 -0.01 -0.15 -0.04 1.22 1.00 2diuA9 GLY 46 H -0.01 0.11 0.15 -0.55 8.43 8.14 2diuA9 GLY 46 HA2 0.00 0.06 0.34 -0.51 4.01 3.90 2diuA9 GLY 46 HA3 0.01 -0.03 0.39 -0.51 4.01 3.86 2diuA9 CYS 47 H 0.02 0.09 0.17 -0.55 8.50 8.24 2diuA9 CYS 47 HA 0.02 0.19 0.54 -0.75 4.58 4.58 2diuA9 CYS 47 HB2 0.05 -0.20 0.33 -0.04 2.97 3.10 2diuA9 CYS 47 HB3 0.03 0.04 0.15 -0.04 2.97 3.15 2diuA9 SER 48 H -0.01 0.61 -0.53 -0.55 8.46 7.98 2diuA9 SER 48 HA -0.12 0.27 0.88 -0.75 4.49 4.76 2diuA9 SER 48 HB2 -0.29 0.00 0.17 -0.04 3.95 3.79 2diuA9 SER 48 HB3 -0.06 -0.09 0.03 -0.04 3.93 3.77 2diuA9 ALA 49 H -0.23 0.51 0.34 -0.55 8.40 8.48 2diuA9 ALA 49 HA -0.05 0.03 0.80 -0.75 4.34 4.37 2diuA9 ALA 49 HB3 -0.03 -0.00 -0.10 -0.04 1.41 1.24 2diuA9 ILE 50 H -0.01 0.66 0.33 -0.55 8.25 8.68 2diuA9 ILE 50 HA 0.13 0.49 1.21 -0.75 4.18 5.25 2diuA9 ILE 50 HB 0.03 -0.10 0.16 -0.04 1.89 1.93 2diuA9 ILE 50 HG12 0.15 0.12 -0.01 -0.04 1.49 1.70 2diuA9 ILE 50 HG13 -0.03 -0.13 -0.41 -0.04 1.21 0.60 2diuA9 ILE 50 HG23 0.15 0.03 -0.02 -0.04 0.93 1.05 2diuA9 ILE 50 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.71 2diuA9 LEU 51 H 0.06 0.50 0.31 -0.55 8.37 8.69 2diuA9 LEU 51 HA -0.06 0.06 0.98 -0.75 4.35 4.58 2diuA9 LEU 51 HB2 0.22 -0.00 -0.01 -0.04 1.64 1.80 2diuA9 LEU 51 HB3 -0.26 -0.04 -0.08 -0.04 1.64 1.22 2diuA9 LEU 51 HG -0.02 -0.03 -0.29 -0.04 1.64 1.25 2diuA9 LEU 51 HD13 0.06 0.01 -0.28 -0.04 0.93 0.69 2diuA9 LEU 51 HD23 0.02 0.02 -0.25 -0.04 0.89 0.63 2diuA9 ARG 52 H -0.25 0.19 0.18 -0.55 8.46 8.03 2diuA9 ARG 52 HA 0.02 0.15 0.95 -0.75 4.34 4.70 2diuA9 ARG 52 HB2 -0.06 0.01 -0.05 -0.04 1.90 1.76 2diuA9 ARG 52 HB3 -0.10 0.03 0.19 -0.04 1.80 1.87 2diuA9 ARG 52 HG2 -0.11 -0.01 -0.09 -0.04 1.67 1.42 2diuA9 ARG 52 HG3 0.08 0.07 -0.39 -0.04 1.67 1.39 2diuA9 ARG 52 HD2 -0.21 0.01 -0.09 -0.04 3.22 2.89 2diuA9 ARG 52 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.12 2diuA9 PHE 53 H 0.23 0.51 0.14 -0.55 8.34 8.67 2diuA9 PHE 53 HA 0.01 0.30 1.05 -0.75 4.62 5.23 2diuA9 PHE 53 HB2 -0.07 0.16 0.14 -0.04 3.15 3.33 2diuA9 PHE 53 HB3 -0.03 -0.08 0.09 -0.04 3.06 3.00 2diuA9 PHE 53 HD2 -0.08 0.16 -0.13 -0.04 7.28 7.19 2diuA9 PHE 53 HE2 -0.07 0.04 -0.15 -0.04 7.38 7.17 2diuA9 PHE 53 HZ -0.04 -0.03 -0.14 -0.04 7.32 7.06 2diuA9 ILE 54 H 0.11 0.30 0.20 -0.55 8.25 8.31 2diuA9 ILE 54 HA -0.42 0.09 0.44 -0.75 4.18 3.53 2diuA9 ILE 54 HB -0.04 0.04 0.11 -0.04 1.89 1.96 2diuA9 ILE 54 HG12 -0.08 -0.05 -0.18 -0.04 1.49 1.13 2diuA9 ILE 54 HG13 -0.24 0.06 0.02 -0.04 1.21 1.01 2diuA9 ILE 54 HG23 0.03 -0.02 0.12 -0.04 0.93 1.01 2diuA9 ILE 54 HD13 -0.04 -0.00 -0.01 -0.04 0.88 0.79 2diuA9 ASN 55 H 0.05 0.11 0.03 -0.55 8.53 8.17 2diuA9 ASN 55 HA -0.02 0.34 0.65 -0.75 4.76 4.98 2diuA9 ASN 55 HB2 -0.01 -0.06 -0.02 -0.04 2.88 2.75 2diuA9 ASN 55 HB3 -0.00 -0.14 0.09 -0.04 2.79 2.70 2diuA9 ASN 55 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.86 2diuA9 ASN 55 HD22 -0.03 0.04 -0.03 -0.04 7.74 7.67 2diuA9 GLN 56 H 0.03 0.24 0.08 -0.55 8.47 8.27 2diuA9 GLN 56 HA 0.12 0.12 0.33 -0.75 4.36 4.18 2diuA9 GLN 56 HB2 0.10 0.12 0.09 -0.04 2.15 2.42 2diuA9 GLN 56 HB3 0.03 -0.05 0.15 -0.04 2.02 2.11 2diuA9 GLN 56 HG2 0.01 -0.02 -0.18 -0.04 2.40 2.17 2diuA9 GLN 56 HG3 0.15 -0.03 -0.06 -0.04 2.39 2.41 2diuA9 GLN 56 HE21 -0.26 -0.03 -0.04 -0.04 6.97 6.60 2diuA9 GLN 56 HE22 -0.18 0.04 -0.03 -0.04 7.69 7.47 2diuA9 ASP 57 H 0.02 0.11 -0.11 -0.55 8.40 7.87 2diuA9 ASP 57 HA -0.00 0.07 0.35 -0.75 4.63 4.30 2diuA9 ASP 57 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 2diuA9 ASP 57 HB3 0.01 -0.10 0.10 -0.04 2.70 2.67 2diuA9 SER 58 H 0.02 0.04 -0.14 -0.55 8.46 7.84 2diuA9 SER 58 HA 0.05 0.02 0.31 -0.75 4.49 4.12 2diuA9 SER 58 HB2 0.12 -0.19 0.17 -0.04 3.95 4.01 2diuA9 SER 58 HB3 0.33 0.42 0.11 -0.04 3.93 4.76 2diuA9 ALA 59 H -0.13 0.27 -0.50 -0.55 8.40 7.49 2diuA9 ALA 59 HA -2.33 0.06 0.42 -0.75 4.34 1.73 2diuA9 ALA 59 HB3 -0.58 0.00 0.00 -0.04 1.41 0.79 2diuA9 GLU 60 H -0.04 0.73 0.11 -0.55 8.60 8.86 2diuA9 GLU 60 HA 0.11 -0.03 0.43 -0.75 4.29 4.05 2diuA9 GLU 60 HB2 -0.01 0.08 0.27 -0.04 2.09 2.39 2diuA9 GLU 60 HB3 -0.02 -0.04 0.04 -0.04 1.99 1.92 2diuA9 GLU 60 HG2 0.02 -0.04 0.00 -0.04 2.34 2.29 2diuA9 GLU 60 HG3 0.03 0.03 -0.21 -0.04 2.34 2.15 2diuA9 ARG 61 H -0.03 0.41 0.02 -0.55 8.46 8.31 2diuA9 ARG 61 HA -0.00 -0.02 0.31 -0.75 4.34 3.86 2diuA9 ARG 61 HB2 0.02 0.19 0.02 -0.04 1.90 2.08 2diuA9 ARG 61 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 2diuA9 ARG 61 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 2diuA9 ARG 61 HG3 -0.00 0.04 0.02 -0.04 1.67 1.68 2diuA9 ARG 61 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.07 2diuA9 ARG 61 HD3 0.02 0.08 -0.02 -0.04 3.22 3.26 2diuA9 ALA 62 H -0.11 0.19 -1.19 -0.55 8.40 6.74 2diuA9 ALA 62 HA 0.04 0.07 0.75 -0.75 4.34 4.45 2diuA9 ALA 62 HB3 0.04 0.07 0.06 -0.04 1.41 1.53 2diuA9 GLN 63 H -0.08 0.63 0.34 -0.55 8.47 8.81 2diuA9 GLN 63 HA 0.03 -0.02 0.47 -0.75 4.36 4.08 2diuA9 GLN 63 HB2 0.14 0.02 0.01 -0.04 2.15 2.28 2diuA9 GLN 63 HB3 0.17 -0.03 0.14 -0.04 2.02 2.27 2diuA9 GLN 63 HG2 0.14 -0.02 -0.11 -0.04 2.40 2.38 2diuA9 GLN 63 HG3 0.46 -0.12 -0.18 -0.04 2.39 2.51 2diuA9 GLN 63 HE21 0.12 0.41 0.23 -0.04 6.97 7.69 2diuA9 GLN 63 HE22 0.03 -0.08 0.02 -0.04 7.69 7.63 2diuA9 LYS 64 H 0.01 0.73 0.01 -0.55 8.42 8.62 2diuA9 LYS 64 HA 0.02 0.08 0.45 -0.75 4.32 4.12 2diuA9 LYS 64 HB2 -0.00 -0.01 0.00 -0.04 1.87 1.82 2diuA9 LYS 64 HB3 -0.00 -0.05 -0.00 -0.04 1.79 1.69 2diuA9 LYS 64 HG2 -0.01 -0.08 -0.15 -0.04 1.46 1.19 2diuA9 LYS 64 HG3 0.00 0.04 -0.10 -0.04 1.46 1.36 2diuA9 LYS 64 HD2 0.00 0.03 -0.69 -0.04 1.69 0.99 2diuA9 LYS 64 HD3 -0.00 -0.05 -0.13 -0.04 1.68 1.45 2diuA9 LYS 64 HE2 0.01 0.30 0.04 -0.04 2.99 3.30 2diuA9 LYS 64 HE3 0.01 -0.06 -0.10 -0.04 2.99 2.79 2diuA9 ARG 65 H 0.01 0.18 -0.52 -0.55 8.46 7.58 2diuA9 ARG 65 HA 0.01 0.07 0.48 -0.75 4.34 4.14 2diuA9 ARG 65 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 2diuA9 ARG 65 HB3 0.02 0.21 0.32 -0.04 1.80 2.31 2diuA9 ARG 65 HG2 0.02 0.01 0.03 -0.04 1.67 1.68 2diuA9 ARG 65 HG3 0.02 -0.01 -0.13 -0.04 1.67 1.51 2diuA9 ARG 65 HD2 0.00 -0.07 -0.33 -0.04 3.22 2.79 2diuA9 ARG 65 HD3 0.01 0.00 -0.01 -0.04 3.22 3.17 2diuA9 MET 66 H 0.03 0.54 0.05 -0.55 8.47 8.54 2diuA9 MET 66 HA 0.01 -0.04 0.34 -0.75 4.52 4.08 2diuA9 MET 66 HB2 0.04 0.16 0.14 -0.04 2.15 2.45 2diuA9 MET 66 HB3 0.03 -0.03 -0.15 -0.04 2.03 1.85 2diuA9 MET 66 HG2 0.02 -0.07 0.01 -0.04 2.63 2.55 2diuA9 MET 66 HG3 0.05 0.12 0.09 -0.04 2.56 2.78 2diuA9 MET 66 HE3 0.15 -0.00 -0.21 -0.04 2.10 2.00 2diuA9 GLU 67 H 0.04 0.32 -0.25 -0.55 8.60 8.16 2diuA9 GLU 67 HA 0.05 0.08 0.42 -0.75 4.29 4.08 2diuA9 GLU 67 HB2 0.04 -0.12 0.18 -0.04 2.09 2.15 2diuA9 GLU 67 HB3 0.05 0.13 0.27 -0.04 1.99 2.40 2diuA9 GLU 67 HG2 0.03 -0.02 0.05 -0.04 2.34 2.35 2diuA9 GLU 67 HG3 0.02 0.08 -0.22 -0.04 2.34 2.18 2diuA9 ASN 68 H 0.02 0.28 -0.86 -0.55 8.53 7.42 2diuA9 ASN 68 HA 0.01 0.06 0.88 -0.75 4.76 4.96 2diuA9 ASN 68 HB2 0.01 0.12 0.14 -0.04 2.88 3.11 2diuA9 ASN 68 HB3 0.01 -0.14 0.09 -0.04 2.79 2.71 2diuA9 ASN 68 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 2diuA9 ASN 68 HD22 0.01 -0.08 -0.03 -0.04 7.74 7.60 2diuA9 GLU 69 H 0.01 0.34 0.22 -0.55 8.60 8.63 2diuA9 GLU 69 HA -0.01 -0.03 0.40 -0.75 4.29 3.89 2diuA9 GLU 69 HB2 -0.00 -0.01 -0.06 -0.04 2.09 1.98 2diuA9 GLU 69 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 2diuA9 GLU 69 HG2 -0.03 -0.01 -0.05 -0.04 2.34 2.21 2diuA9 GLU 69 HG3 -0.05 -0.04 -0.17 -0.04 2.34 2.04 2diuA9 ASP 70 H -0.04 0.11 0.03 -0.55 8.40 7.95 2diuA9 ASP 70 HA -0.01 0.28 0.87 -0.75 4.63 5.02 2diuA9 ASP 70 HB2 -0.01 -0.20 -0.11 -0.04 2.71 2.36 2diuA9 ASP 70 HB3 0.00 0.09 -0.19 -0.04 2.70 2.56 2diuA9 VAL 71 H -0.03 0.28 -0.04 -0.55 8.24 7.90 2diuA9 VAL 71 HA -0.20 0.01 0.28 -0.75 4.13 3.47 2diuA9 VAL 71 HB -0.01 0.01 0.03 -0.04 2.12 2.10 2diuA9 VAL 71 HG13 0.07 0.08 0.03 -0.04 0.97 1.12 2diuA9 VAL 71 HG23 0.08 -0.02 -0.10 -0.04 0.95 0.87 2diuA9 PHE 72 H 0.06 0.25 -0.26 -0.55 8.34 7.84 2diuA9 PHE 72 HA 0.01 0.11 0.55 -0.75 4.62 4.53 2diuA9 PHE 72 HB2 0.01 -0.05 -0.08 -0.04 3.15 2.98 2diuA9 PHE 72 HB3 0.01 -0.04 -0.02 -0.04 3.06 2.97 2diuA9 PHE 72 HD2 0.01 -0.08 -0.06 -0.04 7.28 7.11 2diuA9 PHE 72 HE2 0.00 0.00 -0.10 -0.04 7.38 7.24 2diuA9 PHE 72 HZ 0.00 -0.04 0.00 -0.04 7.32 7.24 2diuA9 GLY 73 H 0.11 0.23 0.05 -0.55 8.43 8.27 2diuA9 GLY 73 HA2 0.06 0.03 0.30 -0.51 4.01 3.88 2diuA9 GLY 73 HA3 0.08 0.02 0.33 -0.51 4.01 3.94 2diuA9 ASN 74 H 0.06 -0.05 -0.96 -0.55 8.53 7.03 2diuA9 ASN 74 HA 0.04 0.03 0.57 -0.75 4.76 4.65 2diuA9 ASN 74 HB2 0.05 0.04 -0.01 -0.04 2.88 2.92 2diuA9 ASN 74 HB3 0.07 0.01 -0.06 -0.04 2.79 2.78 2diuA9 ASN 74 HD21 0.06 -0.23 -0.13 -0.04 7.03 6.68 2diuA9 ASN 74 HD22 0.05 0.39 -0.06 -0.04 7.74 8.08 2diuA9 ARG 75 H 0.03 0.07 0.12 -0.55 8.46 8.12 2diuA9 ARG 75 HA 0.02 0.18 0.61 -0.75 4.34 4.40 2diuA9 ARG 75 HB2 0.02 -0.13 0.14 -0.04 1.90 1.89 2diuA9 ARG 75 HB3 0.03 0.16 0.02 -0.04 1.80 1.97 2diuA9 ARG 75 HG2 0.01 0.31 0.01 -0.04 1.67 1.96 2diuA9 ARG 75 HG3 0.02 -0.16 -0.02 -0.04 1.67 1.46 2diuA9 ARG 75 HD2 0.02 -0.09 0.03 -0.04 3.22 3.14 2diuA9 ARG 75 HD3 0.02 0.08 0.05 -0.04 3.22 3.33 2diuA9 ILE 76 H 0.03 0.49 0.22 -0.55 8.25 8.44 2diuA9 ILE 76 HA 0.06 0.30 1.02 -0.75 4.18 4.81 2diuA9 ILE 76 HB 0.05 -0.00 -0.01 -0.04 1.89 1.89 2diuA9 ILE 76 HG12 0.02 0.07 -0.07 -0.04 1.49 1.46 2diuA9 ILE 76 HG13 0.03 0.05 -0.40 -0.04 1.21 0.85 2diuA9 ILE 76 HG23 0.04 0.04 -0.15 -0.04 0.93 0.82 2diuA9 ILE 76 HD13 0.01 -0.05 -0.15 -0.04 0.88 0.64 2diuA9 ILE 77 H 0.11 0.56 0.23 -0.55 8.25 8.60 2diuA9 ILE 77 HA 0.09 0.25 0.99 -0.75 4.18 4.76 2diuA9 ILE 77 HB 0.21 -0.11 0.01 -0.04 1.89 1.96 2diuA9 ILE 77 HG12 0.05 0.09 -0.10 -0.04 1.49 1.50 2diuA9 ILE 77 HG13 0.08 0.01 -0.25 -0.04 1.21 1.01 2diuA9 ILE 77 HG23 0.10 0.01 -0.09 -0.04 0.93 0.91 2diuA9 ILE 77 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2diuA9 VAL 78 H 0.12 0.25 0.20 -0.55 8.24 8.26 2diuA9 VAL 78 HA 0.17 0.31 1.03 -0.75 4.13 4.88 2diuA9 VAL 78 HB 0.08 0.13 0.22 -0.04 2.12 2.52 2diuA9 VAL 78 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.78 2diuA9 VAL 78 HG23 0.06 0.02 -0.36 -0.04 0.95 0.63 2diuA9 SER 79 H 0.29 0.81 0.36 -0.55 8.46 9.37 2diuA9 SER 79 HA 0.23 0.15 0.95 -0.75 4.49 5.07 2diuA9 SER 79 HB2 0.21 -0.02 -0.12 -0.04 3.95 3.98 2diuA9 SER 79 HB3 0.33 0.23 0.03 -0.04 3.93 4.48 2diuA9 PHE 80 H 0.36 0.14 0.20 -0.55 8.34 8.49 2diuA9 PHE 80 HA -0.20 0.17 0.68 -0.75 4.62 4.52 2diuA9 PHE 80 HB2 -0.04 -0.03 0.14 -0.04 3.15 3.19 2diuA9 PHE 80 HB3 -0.07 0.01 0.07 -0.04 3.06 3.02 2diuA9 PHE 80 HD2 -0.07 -0.06 -0.06 -0.04 7.28 7.05 2diuA9 PHE 80 HE2 -0.11 -0.03 -0.08 -0.04 7.38 7.12 2diuA9 PHE 80 HZ -0.18 -0.00 -0.18 -0.04 7.32 6.92 2diuA9 THR 81 H 0.22 -0.01 -0.01 -0.55 8.28 7.93 2diuA9 THR 81 HA 0.27 0.22 0.90 -0.75 4.39 5.02 2diuA9 THR 81 HB 0.13 0.12 0.08 -0.04 4.32 4.61 2diuA9 THR 81 HG23 0.11 -0.01 -0.00 -0.04 1.22 1.28 2diuA9 PRO 82 HA 0.16 0.10 0.38 -0.51 4.44 4.57 2diuA9 PRO 82 HB2 0.02 -0.03 -0.03 -0.04 2.28 2.20 2diuA9 PRO 82 HB3 -0.09 0.07 0.07 -0.04 2.02 2.03 2diuA9 PRO 82 HG2 0.08 -0.03 0.07 -0.04 2.03 2.11 2diuA9 PRO 82 HG3 0.08 0.07 0.07 -0.04 2.03 2.21 2diuA9 PRO 82 HD2 0.17 0.08 0.24 -0.04 3.68 4.13 2diuA9 PRO 82 HD3 0.37 0.20 0.19 -0.04 3.65 4.37 2diuA9 LYS 83 H 0.08 0.15 0.04 -0.55 8.42 8.14 2diuA9 LYS 83 HA -0.07 0.23 0.68 -0.75 4.32 4.40 2diuA9 LYS 83 HB2 -0.10 -0.02 0.14 -0.04 1.87 1.85 2diuA9 LYS 83 HB3 -0.18 0.02 0.11 -0.04 1.79 1.69 2diuA9 LYS 83 HG2 -0.56 -0.00 -0.11 -0.04 1.46 0.75 2diuA9 LYS 83 HG3 -1.51 -0.01 -0.03 -0.04 1.46 -0.13 2diuA9 LYS 83 HD2 -0.24 0.04 -0.09 -0.04 1.69 1.37 2diuA9 LYS 83 HD3 -0.56 0.02 -0.11 -0.04 1.68 1.00 2diuA9 LYS 83 HE2 -0.45 -0.01 -0.05 -0.04 2.99 2.43 2diuA9 LYS 83 HE3 -0.29 -0.02 -0.02 -0.04 2.99 2.61 2diuA9 ASN 84 H 0.01 0.25 -0.51 -0.55 8.53 7.74 2diuA9 ASN 84 HA -0.00 0.13 0.62 -0.75 4.76 4.76 2diuA9 ASN 84 HB2 0.01 -0.05 -0.01 -0.04 2.88 2.79 2diuA9 ASN 84 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 2diuA9 ASN 84 HD21 -0.00 -0.03 -0.03 -0.04 7.03 6.93 2diuA9 ASN 84 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 2diuA9 ARG 85 H 0.00 0.18 0.08 -0.55 8.46 8.18 2diuA9 ARG 85 HA -0.01 0.18 0.63 -0.75 4.34 4.39 2diuA9 ARG 85 HB2 0.01 -0.04 -0.09 -0.04 1.90 1.73 2diuA9 ARG 85 HB3 0.00 0.01 -0.01 -0.04 1.80 1.76 2diuA9 ARG 85 HG2 -0.00 0.24 0.00 -0.04 1.67 1.87 2diuA9 ARG 85 HG3 0.00 -0.08 -0.34 -0.04 1.67 1.22 2diuA9 ARG 85 HD2 0.00 -0.02 -0.07 -0.04 3.22 3.09 2diuA9 ARG 85 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 2diuA9 GLU 86 H -0.01 0.21 0.11 -0.55 8.60 8.36 2diuA9 GLU 86 HA -0.00 0.19 0.98 -0.75 4.29 4.70 2diuA9 GLU 86 HB2 -0.02 -0.00 -0.09 -0.04 2.09 1.94 2diuA9 GLU 86 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 2diuA9 GLU 86 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 2diuA9 GLU 86 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 2diuA9 LEU 87 H 0.00 0.32 0.18 -0.55 8.37 8.32 2diuA9 LEU 87 HA -0.00 0.09 0.48 -0.75 4.35 4.17 2diuA9 LEU 87 HB2 0.00 0.03 -0.03 -0.04 1.64 1.60 2diuA9 LEU 87 HB3 0.00 0.12 0.06 -0.04 1.64 1.79 2diuA9 LEU 87 HG 0.00 -0.14 -0.50 -0.04 1.64 0.96 2diuA9 LEU 87 HD13 0.01 0.01 -0.24 -0.04 0.93 0.66 2diuA9 LEU 87 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 2diuA9 CYS 88 H -0.00 0.20 0.15 -0.55 8.50 8.31 2diuA9 CYS 88 HA -0.00 0.18 1.00 -0.75 4.58 5.01 2diuA9 CYS 88 HB2 -0.00 -0.01 0.09 -0.04 2.97 3.00 2diuA9 CYS 88 HB3 -0.00 0.06 0.01 -0.04 2.97 2.99 2diuA9 GLU 89 H -0.00 0.24 0.19 -0.55 8.60 8.48 2diuA9 GLU 89 HA -0.00 0.19 0.87 -0.75 4.29 4.60 2diuA9 GLU 89 HB2 0.00 0.00 -0.20 -0.04 2.09 1.86 2diuA9 GLU 89 HB3 0.00 0.01 -0.04 -0.04 1.99 1.92 2diuA9 GLU 89 HG2 0.00 -0.07 -0.04 -0.04 2.34 2.19 2diuA9 GLU 89 HG3 0.00 0.05 0.04 -0.04 2.34 2.38 2diuA9 THR 90 H -0.00 0.22 0.08 -0.55 8.28 8.04 2diuA9 THR 90 HA -0.00 0.10 0.63 -0.75 4.39 4.36 2diuA9 THR 90 HB -0.00 -0.02 0.02 -0.04 4.32 4.28 2diuA9 THR 90 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 2diuA9 SER 91 H -0.00 0.23 0.06 -0.55 8.46 8.21 2diuA9 SER 91 HA -0.00 0.16 0.96 -0.75 4.49 4.86 2diuA9 SER 91 HB2 0.00 0.02 0.16 -0.04 3.95 4.09 2diuA9 SER 91 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 2diuA9 GLY 92 H -0.00 0.18 -0.02 -0.55 8.43 8.04 2diuA9 GLY 92 HA2 -0.00 0.23 0.96 -0.51 4.01 4.69 2diuA9 GLY 92 HA3 -0.00 -0.01 0.34 -0.51 4.01 3.83 2diuA9 PRO 93 HA -0.00 0.05 0.42 -0.51 4.44 4.40 2diuA9 PRO 93 HB2 -0.00 0.07 0.11 -0.04 2.28 2.42 2diuA9 PRO 93 HB3 0.00 -0.00 0.11 -0.04 2.02 2.08 2diuA9 PRO 93 HG2 -0.00 0.04 -0.05 -0.04 2.03 1.99 2diuA9 PRO 93 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 2diuA9 PRO 93 HD2 -0.00 0.18 0.12 -0.04 3.68 3.93 2diuA9 PRO 93 HD3 -0.00 0.05 -0.22 -0.04 3.65 3.45 2diuA9 SER 94 H -0.00 0.17 0.21 -0.55 8.46 8.29 2diuA9 SER 94 HA -0.00 0.20 0.72 -0.75 4.49 4.65 2diuA9 SER 94 HB2 -0.00 -0.04 -0.02 -0.04 3.95 3.85 2diuA9 SER 94 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.97 2diuA9 SER 95 H -0.00 0.30 0.19 -0.55 8.46 8.40 2diuA9 SER 95 HA -0.00 0.08 0.52 -0.75 4.49 4.34 2diuA9 SER 95 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.93 2diuA9 SER 95 HB3 -0.00 0.16 -0.07 -0.04 3.93 3.98 2diuA9 GLY 96 H -0.00 0.17 0.06 -0.55 8.43 8.11 2diuA9 GLY 96 HA2 -0.00 0.05 0.21 -0.51 4.01 3.76 2diuA9 GLY 96 HA3 -0.00 0.08 0.17 -0.51 4.01 3.74