============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 8 0.840 -4.201 -15.940 -13.998 -99.200 -91.000 PHE 28 1.000 -4.737 -17.309 -24.985 -99.200 -91.000 TYR 30 0.840 -12.937 -22.456 -27.938 -99.200 -91.000 HIS 36 0.900 -0.272 -26.328 -31.061 -99.200 -91.000 TYR 48 0.840 0.802 -14.313 -28.423 -99.200 -91.000 TYR 53 0.840 -12.189 -19.840 -31.782 -99.200 -91.000 PHE 55 1.000 -7.054 -17.240 -28.446 -99.200 -91.000 TRP 56 1.040 -5.038 -7.345 -32.201 -99.200 -91.000 TRP6 56 1.020 -6.818 -5.802 -32.131 -99.200 -91.000 TYR 65 0.840 -10.728 -10.133 -34.571 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f09A4 MET 1 H -0.01 0.00 0.09 -0.55 8.47 8.00 2f09A4 MET 1 HA -0.01 -0.05 0.17 -0.75 4.52 3.88 2f09A4 MET 1 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.14 2f09A4 MET 1 HB3 -0.01 -0.02 0.05 -0.04 2.03 2.01 2f09A4 MET 1 HG2 -0.01 0.02 -0.24 -0.04 2.63 2.35 2f09A4 MET 1 HG3 -0.01 -0.02 -0.03 -0.04 2.56 2.46 2f09A4 MET 1 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.03 2f09A4 GLN 2 H -0.02 0.24 0.16 -0.55 8.47 8.30 2f09A4 GLN 2 HA -0.03 0.18 0.94 -0.75 4.36 4.70 2f09A4 GLN 2 HB2 -0.02 -0.04 0.00 -0.04 2.15 2.06 2f09A4 GLN 2 HB3 -0.03 0.12 0.11 -0.04 2.02 2.18 2f09A4 GLN 2 HG2 -0.02 0.03 0.01 -0.04 2.40 2.37 2f09A4 GLN 2 HG3 -0.02 -0.08 -0.36 -0.04 2.39 1.89 2f09A4 GLN 2 HE21 -0.02 0.01 0.02 -0.04 6.97 6.94 2f09A4 GLN 2 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2f09A4 THR 3 H -0.04 0.19 0.21 -0.55 8.28 8.09 2f09A4 THR 3 HA -0.04 0.14 0.89 -0.75 4.39 4.63 2f09A4 THR 3 HB -0.07 0.08 0.04 -0.04 4.32 4.33 2f09A4 THR 3 HG23 -0.07 -0.02 -0.21 -0.04 1.22 0.89 2f09A4 ASP 4 H -0.05 0.35 0.25 -0.55 8.40 8.40 2f09A4 ASP 4 HA -0.03 0.25 1.03 -0.75 4.63 5.13 2f09A4 ASP 4 HB2 -0.04 -0.03 0.16 -0.04 2.71 2.75 2f09A4 ASP 4 HB3 -0.03 0.23 0.21 -0.04 2.70 3.08 2f09A4 THR 5 H -0.02 0.63 0.42 -0.55 8.28 8.76 2f09A4 THR 5 HA -0.15 -0.07 0.63 -0.75 4.39 4.06 2f09A4 THR 5 HB -0.12 0.38 -0.01 -0.04 4.32 4.52 2f09A4 THR 5 HG23 0.04 0.05 -0.06 -0.04 1.22 1.21 2f09A4 LEU 6 H -0.09 0.02 0.15 -0.55 8.37 7.91 2f09A4 LEU 6 HA 0.00 0.17 0.65 -0.75 4.35 4.42 2f09A4 LEU 6 HB2 0.01 0.15 0.11 -0.04 1.64 1.87 2f09A4 LEU 6 HB3 0.05 -0.20 0.16 -0.04 1.64 1.61 2f09A4 LEU 6 HG -0.11 -0.04 -0.11 -0.04 1.64 1.34 2f09A4 LEU 6 HD13 0.22 0.01 -0.14 -0.04 0.93 0.98 2f09A4 LEU 6 HD23 0.04 0.03 -0.13 -0.04 0.89 0.78 2f09A4 GLU 7 H 0.01 0.09 0.14 -0.55 8.60 8.29 2f09A4 GLU 7 HA -0.15 0.17 0.25 -0.75 4.29 3.80 2f09A4 GLU 7 HB2 -0.04 -0.10 0.17 -0.04 2.09 2.08 2f09A4 GLU 7 HB3 -0.04 -0.10 0.06 -0.04 1.99 1.88 2f09A4 GLU 7 HG2 -0.06 0.25 0.13 -0.04 2.34 2.62 2f09A4 GLU 7 HG3 -0.13 -0.02 0.03 -0.04 2.34 2.18 2f09A4 TYR 8 H 0.08 0.06 -0.21 -0.55 8.29 7.67 2f09A4 TYR 8 HA 0.01 -0.02 0.13 -0.75 4.56 3.92 2f09A4 TYR 8 HB2 -0.01 -0.04 -0.09 -0.04 3.06 2.87 2f09A4 TYR 8 HB3 -0.04 -0.00 -0.18 -0.04 2.98 2.72 2f09A4 TYR 8 HD2 -0.03 0.02 -0.16 -0.04 7.15 6.94 2f09A4 TYR 8 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.73 2f09A4 GLN 9 H -0.05 -0.02 -0.55 -0.55 8.47 7.30 2f09A4 GLN 9 HA 0.02 0.27 0.83 -0.75 4.36 4.72 2f09A4 GLN 9 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.18 2f09A4 GLN 9 HB3 -0.12 0.09 -0.15 -0.04 2.02 1.80 2f09A4 GLN 9 HG2 -0.23 0.25 -0.03 -0.04 2.40 2.35 2f09A4 GLN 9 HG3 -0.09 -0.09 -0.05 -0.04 2.39 2.13 2f09A4 GLN 9 HE21 -0.06 -0.04 0.04 -0.04 6.97 6.86 2f09A4 GLN 9 HE22 -0.07 0.00 0.02 -0.04 7.69 7.61 2f09A4 CYS 10 H 0.03 0.12 -0.10 -0.55 8.50 8.00 2f09A4 CYS 10 HA -0.00 0.06 0.50 -0.75 4.58 4.38 2f09A4 CYS 10 HB2 0.03 0.41 0.26 -0.04 2.97 3.63 2f09A4 CYS 10 HB3 0.02 0.01 0.21 -0.04 2.97 3.16 2f09A4 ASP 11 H -0.00 0.13 0.24 -0.55 8.40 8.22 2f09A4 ASP 11 HA -0.00 0.12 0.22 -0.75 4.63 4.22 2f09A4 ASP 11 HB2 -0.01 0.03 0.16 -0.04 2.71 2.85 2f09A4 ASP 11 HB3 -0.00 -0.05 0.14 -0.04 2.70 2.74 2f09A4 GLU 12 H 0.00 -0.05 -0.31 -0.55 8.60 7.70 2f09A4 GLU 12 HA -0.00 0.19 0.74 -0.75 4.29 4.46 2f09A4 GLU 12 HB2 -0.00 -0.04 0.06 -0.04 2.09 2.07 2f09A4 GLU 12 HB3 -0.00 -0.06 0.11 -0.04 1.99 2.01 2f09A4 GLU 12 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 2f09A4 GLU 12 HG3 -0.01 0.08 -0.12 -0.04 2.34 2.25 2f09A4 LYS 13 H 0.01 0.10 -0.22 -0.55 8.42 7.75 2f09A4 LYS 13 HA -0.00 0.28 0.92 -0.75 4.32 4.76 2f09A4 LYS 13 HB2 0.03 -0.19 -0.03 -0.04 1.87 1.65 2f09A4 LYS 13 HB3 -0.00 0.11 -0.11 -0.04 1.79 1.75 2f09A4 LYS 13 HG2 -0.01 -0.23 -0.16 -0.04 1.46 1.02 2f09A4 LYS 13 HG3 -0.03 0.10 -0.04 -0.04 1.46 1.45 2f09A4 LYS 13 HD2 -0.03 0.30 -0.29 -0.04 1.69 1.62 2f09A4 LYS 13 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2f09A4 LYS 13 HE2 -0.11 0.05 0.08 -0.04 2.99 2.97 2f09A4 LYS 13 HE3 -0.09 0.01 0.05 -0.04 2.99 2.92 2f09A4 PRO 14 HA 0.07 0.03 0.50 -0.51 4.44 4.53 2f09A4 PRO 14 HB2 0.05 -0.05 0.12 -0.04 2.28 2.36 2f09A4 PRO 14 HB3 0.07 0.12 0.10 -0.04 2.02 2.27 2f09A4 PRO 14 HG2 0.01 0.02 0.08 -0.04 2.03 2.11 2f09A4 PRO 14 HG3 0.02 0.07 0.01 -0.04 2.03 2.09 2f09A4 PRO 14 HD2 0.00 0.10 0.19 -0.04 3.68 3.93 2f09A4 PRO 14 HD3 0.01 0.24 0.08 -0.04 3.65 3.94 2f09A4 LEU 15 H 0.13 -0.03 -0.09 -0.55 8.37 7.84 2f09A4 LEU 15 HA 0.25 0.27 0.36 -0.75 4.35 4.48 2f09A4 LEU 15 HB2 0.15 0.17 -0.02 -0.04 1.64 1.90 2f09A4 LEU 15 HB3 0.15 -0.26 0.20 -0.04 1.64 1.70 2f09A4 LEU 15 HG 0.49 -0.04 -0.16 -0.04 1.64 1.89 2f09A4 LEU 15 HD13 0.37 0.05 -0.13 -0.04 0.93 1.19 2f09A4 LEU 15 HD23 0.22 -0.04 -0.08 -0.04 0.89 0.95 2f09A4 THR 16 H 0.12 0.41 0.16 -0.55 8.28 8.42 2f09A4 THR 16 HA -0.00 0.16 1.07 -0.75 4.39 4.86 2f09A4 THR 16 HB -0.09 0.01 -0.03 -0.04 4.32 4.16 2f09A4 THR 16 HG23 -0.32 0.03 -0.01 -0.04 1.22 0.88 2f09A4 VAL 17 H -0.23 0.21 0.26 -0.55 8.24 7.93 2f09A4 VAL 17 HA -0.72 0.21 0.88 -0.75 4.13 3.74 2f09A4 VAL 17 HB -0.39 -0.09 0.09 -0.04 2.12 1.70 2f09A4 VAL 17 HG13 -0.71 0.01 -0.28 -0.04 0.97 -0.05 2f09A4 VAL 17 HG23 -1.07 0.02 -0.26 -0.04 0.95 -0.40 2f09A4 LYS 18 H -0.27 0.47 0.15 -0.55 8.42 8.21 2f09A4 LYS 18 HA -0.15 0.38 1.04 -0.75 4.32 4.84 2f09A4 LYS 18 HB2 -0.10 -0.14 0.37 -0.04 1.87 1.97 2f09A4 LYS 18 HB3 -0.08 -0.01 0.17 -0.04 1.79 1.83 2f09A4 LYS 18 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.35 2f09A4 LYS 18 HG3 -0.09 0.06 0.06 -0.04 1.46 1.44 2f09A4 LYS 18 HD2 -0.14 0.01 -0.55 -0.04 1.69 0.97 2f09A4 LYS 18 HD3 -0.08 0.06 -0.11 -0.04 1.68 1.50 2f09A4 LYS 18 HE2 -0.06 -0.02 -0.07 -0.04 2.99 2.79 2f09A4 LYS 18 HE3 -0.10 0.04 -0.08 -0.04 2.99 2.80 2f09A4 LEU 19 H -0.17 0.90 -0.18 -0.55 8.37 8.38 2f09A4 LEU 19 HA -0.18 0.13 0.56 -0.75 4.35 4.11 2f09A4 LEU 19 HB2 -0.11 0.03 -0.19 -0.04 1.64 1.33 2f09A4 LEU 19 HB3 -0.07 -0.01 -0.01 -0.04 1.64 1.50 2f09A4 LEU 19 HG -0.29 -0.08 -0.23 -0.04 1.64 0.99 2f09A4 LEU 19 HD13 -0.07 0.01 -0.23 -0.04 0.93 0.59 2f09A4 LEU 19 HD23 -0.26 0.02 -0.18 -0.04 0.89 0.43 2f09A4 ASN 20 H -0.07 0.78 0.23 -0.55 8.53 8.92 2f09A4 ASN 20 HA -0.03 0.08 0.76 -0.75 4.76 4.82 2f09A4 ASN 20 HB2 -0.04 0.03 0.07 -0.04 2.88 2.89 2f09A4 ASN 20 HB3 -0.02 0.04 0.26 -0.04 2.79 3.03 2f09A4 ASN 20 HD21 -0.02 0.02 0.06 -0.04 7.03 7.05 2f09A4 ASN 20 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.67 2f09A4 ASN 21 H -0.02 0.33 0.21 -0.55 8.53 8.51 2f09A4 ASN 21 HA 0.02 0.02 0.23 -0.75 4.76 4.27 2f09A4 ASN 21 HB2 -0.00 0.04 0.15 -0.04 2.88 3.04 2f09A4 ASN 21 HB3 0.00 0.05 0.15 -0.04 2.79 2.95 2f09A4 ASN 21 HD21 0.01 0.01 -0.00 -0.04 7.03 7.01 2f09A4 ASN 21 HD22 0.01 0.00 -0.03 -0.04 7.74 7.69 2f09A4 PRO 22 HA 0.01 0.08 0.27 -0.51 4.44 4.29 2f09A4 PRO 22 HB2 0.00 0.04 -0.06 -0.04 2.28 2.22 2f09A4 PRO 22 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2f09A4 PRO 22 HG2 -0.00 0.05 0.02 -0.04 2.03 2.06 2f09A4 PRO 22 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2f09A4 PRO 22 HD2 -0.00 0.06 -0.17 -0.04 3.68 3.53 2f09A4 PRO 22 HD3 -0.00 0.07 0.13 -0.04 3.65 3.81 2f09A4 ARG 23 H 0.02 0.26 -0.60 -0.55 8.46 7.58 2f09A4 ARG 23 HA 0.02 0.22 0.96 -0.75 4.34 4.80 2f09A4 ARG 23 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 2f09A4 ARG 23 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 2f09A4 ARG 23 HG2 0.00 -0.07 -0.23 -0.04 1.67 1.33 2f09A4 ARG 23 HG3 -0.00 -0.02 -0.04 -0.04 1.67 1.57 2f09A4 ARG 23 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2f09A4 ARG 23 HD3 0.01 0.16 -0.04 -0.04 3.22 3.31 2f09A4 GLN 24 H 0.04 0.37 0.12 -0.55 8.47 8.45 2f09A4 GLN 24 HA 0.12 -0.01 0.24 -0.75 4.36 3.96 2f09A4 GLN 24 HB2 0.08 0.31 0.15 -0.04 2.15 2.65 2f09A4 GLN 24 HB3 0.14 -0.13 0.30 -0.04 2.02 2.29 2f09A4 GLN 24 HG2 0.06 0.10 -0.14 -0.04 2.40 2.37 2f09A4 GLN 24 HG3 0.06 -0.01 0.00 -0.04 2.39 2.41 2f09A4 GLN 24 HE21 0.06 0.57 0.19 -0.04 6.97 7.74 2f09A4 GLN 24 HE22 0.07 -0.12 0.01 -0.04 7.69 7.61 2f09A4 GLU 25 H 0.05 0.14 -0.17 -0.55 8.60 8.07 2f09A4 GLU 25 HA 0.12 0.19 1.05 -0.75 4.29 4.90 2f09A4 GLU 25 HB2 0.03 -0.06 0.03 -0.04 2.09 2.05 2f09A4 GLU 25 HB3 0.06 -0.00 -0.06 -0.04 1.99 1.94 2f09A4 GLU 25 HG2 0.12 0.02 -0.10 -0.04 2.34 2.34 2f09A4 GLU 25 HG3 0.07 0.12 -0.17 -0.04 2.34 2.32 2f09A4 VAL 26 H 0.06 0.85 0.39 -0.55 8.24 8.99 2f09A4 VAL 26 HA -0.12 0.61 1.04 -0.75 4.13 4.90 2f09A4 VAL 26 HB -0.29 -0.07 -0.20 -0.04 2.12 1.52 2f09A4 VAL 26 HG13 -0.60 0.00 -0.36 -0.04 0.97 -0.03 2f09A4 VAL 26 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 2f09A4 SER 27 H -0.09 0.34 0.25 -0.55 8.46 8.42 2f09A4 SER 27 HA 0.06 0.27 1.06 -0.75 4.49 5.13 2f09A4 SER 27 HB2 -0.04 -0.02 0.16 -0.04 3.95 4.01 2f09A4 SER 27 HB3 0.02 0.03 -0.01 -0.04 3.93 3.92 2f09A4 PHE 28 H 0.09 0.86 0.28 -0.55 8.34 9.02 2f09A4 PHE 28 HA -0.11 0.29 0.95 -0.75 4.62 5.00 2f09A4 PHE 28 HB2 -0.31 -0.07 -0.32 -0.04 3.15 2.42 2f09A4 PHE 28 HB3 -0.43 -0.02 -0.15 -0.04 3.06 2.42 2f09A4 PHE 28 HD2 -0.25 -0.03 -0.10 -0.04 7.28 6.86 2f09A4 PHE 28 HE2 0.05 -0.01 -0.20 -0.04 7.38 7.17 2f09A4 PHE 28 HZ 0.18 -0.05 -0.20 -0.04 7.32 7.21 2f09A4 VAL 29 H 0.44 0.44 0.20 -0.55 8.24 8.77 2f09A4 VAL 29 HA 0.16 0.29 1.02 -0.75 4.13 4.84 2f09A4 VAL 29 HB 0.07 -0.01 -0.10 -0.04 2.12 2.05 2f09A4 VAL 29 HG13 0.13 0.12 0.19 -0.04 0.97 1.37 2f09A4 VAL 29 HG23 0.03 -0.01 -0.28 -0.04 0.95 0.64 2f09A4 TYR 30 H 0.27 0.45 0.24 -0.55 8.29 8.70 2f09A4 TYR 30 HA 0.14 0.13 0.61 -0.75 4.56 4.68 2f09A4 TYR 30 HB2 -0.25 -0.02 0.00 -0.04 3.06 2.75 2f09A4 TYR 30 HB3 0.08 0.00 0.04 -0.04 2.98 3.06 2f09A4 TYR 30 HD2 -0.35 0.02 -0.04 -0.04 7.15 6.74 2f09A4 TYR 30 HE2 -0.01 0.04 -0.08 -0.04 6.85 6.75 2f09A4 ASP 31 H -0.20 -0.03 -0.15 -0.55 8.40 7.47 2f09A4 ASP 31 HA -0.26 0.19 0.49 -0.75 4.63 4.30 2f09A4 ASP 31 HB2 -0.85 0.22 -0.14 -0.04 2.71 1.89 2f09A4 ASP 31 HB3 -1.47 -0.19 -0.04 -0.04 2.70 0.96 2f09A4 ASN 32 H -0.36 0.09 0.15 -0.55 8.53 7.86 2f09A4 ASN 32 HA -0.05 0.27 0.89 -0.75 4.76 5.12 2f09A4 ASN 32 HB2 -0.07 0.06 -0.14 -0.04 2.88 2.69 2f09A4 ASN 32 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.74 2f09A4 ASN 32 HD21 -0.01 0.06 0.14 -0.04 7.03 7.18 2f09A4 ASN 32 HD22 0.00 -0.01 0.07 -0.04 7.74 7.76 2f09A4 GLN 33 H 0.06 0.09 0.19 -0.55 8.47 8.26 2f09A4 GLN 33 HA 0.08 0.22 0.82 -0.75 4.36 4.72 2f09A4 GLN 33 HB2 0.12 0.07 0.07 -0.04 2.15 2.37 2f09A4 GLN 33 HB3 0.14 0.08 -0.21 -0.04 2.02 1.99 2f09A4 GLN 33 HG2 0.50 -0.17 -0.02 -0.04 2.40 2.67 2f09A4 GLN 33 HG3 0.24 0.02 -0.36 -0.04 2.39 2.25 2f09A4 GLN 33 HE21 0.36 -0.06 -0.08 -0.04 6.97 7.15 2f09A4 GLN 33 HE22 0.13 0.04 -0.05 -0.04 7.69 7.77 2f09A4 LEU 34 H 0.08 0.23 0.15 -0.55 8.37 8.29 2f09A4 LEU 34 HA 0.11 0.30 1.04 -0.75 4.35 5.05 2f09A4 LEU 34 HB2 0.05 -0.00 0.09 -0.04 1.64 1.74 2f09A4 LEU 34 HB3 0.06 0.01 -0.14 -0.04 1.64 1.53 2f09A4 LEU 34 HG 0.02 0.03 -0.15 -0.04 1.64 1.50 2f09A4 LEU 34 HD13 0.04 0.01 -0.50 -0.04 0.93 0.44 2f09A4 LEU 34 HD23 0.04 -0.01 -0.32 -0.04 0.89 0.56 2f09A4 LEU 35 H 0.11 0.83 0.42 -0.55 8.37 9.18 2f09A4 LEU 35 HA 0.08 0.21 0.81 -0.75 4.35 4.70 2f09A4 LEU 35 HB2 -0.03 0.02 0.12 -0.04 1.64 1.71 2f09A4 LEU 35 HB3 0.06 0.02 -0.09 -0.04 1.64 1.59 2f09A4 LEU 35 HG 0.01 -0.00 -0.22 -0.04 1.64 1.38 2f09A4 LEU 35 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.94 2f09A4 LEU 35 HD23 0.17 0.06 -0.03 -0.04 0.89 1.04 2f09A4 HIS 36 H -0.12 0.18 0.20 -0.55 8.41 8.12 2f09A4 HIS 36 HA 0.01 0.43 1.36 -0.75 4.63 5.67 2f09A4 HIS 36 HB2 0.01 0.06 0.03 -0.04 3.26 3.32 2f09A4 HIS 36 HB3 0.01 -0.04 0.03 -0.04 3.20 3.16 2f09A4 HIS 36 HD2 0.02 0.03 -0.15 -0.04 6.97 6.82 2f09A4 HIS 36 HE1 0.01 0.02 0.03 -0.04 7.75 7.77 2f09A4 LEU 37 H 0.09 0.76 0.45 -0.55 8.37 9.12 2f09A4 LEU 37 HA 0.03 0.19 0.71 -0.75 4.35 4.52 2f09A4 LEU 37 HB2 0.06 0.01 -0.22 -0.04 1.64 1.45 2f09A4 LEU 37 HB3 0.11 -0.12 -0.45 -0.04 1.64 1.14 2f09A4 LEU 37 HG -0.04 0.11 -0.54 -0.04 1.64 1.13 2f09A4 LEU 37 HD13 -0.31 0.03 -0.28 -0.04 0.93 0.33 2f09A4 LEU 37 HD23 0.15 -0.08 -0.08 -0.04 0.89 0.84 2f09A4 LYS 38 H 0.13 0.29 0.16 -0.55 8.42 8.45 2f09A4 LYS 38 HA 0.28 0.23 1.00 -0.75 4.32 5.08 2f09A4 LYS 38 HB2 0.12 0.17 0.02 -0.04 1.87 2.14 2f09A4 LYS 38 HB3 0.13 -0.05 -0.37 -0.04 1.79 1.47 2f09A4 LYS 38 HG2 0.07 0.04 -0.45 -0.04 1.46 1.08 2f09A4 LYS 38 HG3 0.07 0.04 -0.11 -0.04 1.46 1.42 2f09A4 LYS 38 HD2 0.09 -0.08 -0.09 -0.04 1.69 1.57 2f09A4 LYS 38 HD3 0.07 0.07 0.19 -0.04 1.68 1.98 2f09A4 LYS 38 HE2 0.03 0.02 0.13 -0.04 2.99 3.13 2f09A4 LYS 38 HE3 0.04 -0.02 0.01 -0.04 2.99 2.97 2f09A4 GLN 39 H 0.21 0.56 0.28 -0.55 8.47 8.97 2f09A4 GLN 39 HA -0.15 0.49 0.78 -0.75 4.36 4.73 2f09A4 GLN 39 HB2 -0.41 -0.10 0.04 -0.04 2.15 1.64 2f09A4 GLN 39 HB3 0.05 0.09 0.30 -0.04 2.02 2.41 2f09A4 GLN 39 HG2 -0.04 0.11 -0.05 -0.04 2.40 2.38 2f09A4 GLN 39 HG3 -0.18 -0.15 0.02 -0.04 2.39 2.05 2f09A4 GLN 39 HE21 0.02 0.05 0.05 -0.04 6.97 7.05 2f09A4 GLN 39 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 2f09A4 GLY 40 H -0.02 0.38 0.34 -0.55 8.43 8.59 2f09A4 GLY 40 HA2 0.01 0.19 0.77 -0.51 4.01 4.47 2f09A4 GLY 40 HA3 0.01 -0.04 0.42 -0.51 4.01 3.89 2f09A4 ILE 41 H -0.01 0.12 0.16 -0.55 8.25 7.96 2f09A4 ILE 41 HA -0.01 0.14 0.58 -0.75 4.18 4.14 2f09A4 ILE 41 HB -0.02 -0.04 0.11 -0.04 1.89 1.90 2f09A4 ILE 41 HG12 -0.01 0.02 0.01 -0.04 1.49 1.47 2f09A4 ILE 41 HG13 -0.01 0.05 -0.03 -0.04 1.21 1.19 2f09A4 ILE 41 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.70 2f09A4 ILE 41 HD13 -0.01 -0.03 0.04 -0.04 0.88 0.84 2f09A4 SER 42 H -0.01 0.19 0.14 -0.55 8.46 8.24 2f09A4 SER 42 HA 0.00 0.07 0.47 -0.75 4.49 4.27 2f09A4 SER 42 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 2f09A4 SER 42 HB3 0.02 0.14 0.15 -0.04 3.93 4.19 2f09A4 ALA 43 H -0.03 0.38 0.31 -0.55 8.40 8.51 2f09A4 ALA 43 HA -0.06 0.11 0.53 -0.75 4.34 4.16 2f09A4 ALA 43 HB3 -0.13 -0.02 0.07 -0.04 1.41 1.29 2f09A4 SER 44 H -0.11 0.04 -0.05 -0.55 8.46 7.81 2f09A4 SER 44 HA -0.01 0.21 0.54 -0.75 4.49 4.49 2f09A4 SER 44 HB2 -0.73 -0.06 -0.06 -0.04 3.95 3.07 2f09A4 SER 44 HB3 -0.14 0.00 0.13 -0.04 3.93 3.88 2f09A4 GLY 45 H 0.12 0.17 -0.04 -0.55 8.43 8.14 2f09A4 GLY 45 HA2 0.25 0.11 0.46 -0.51 4.01 4.32 2f09A4 GLY 45 HA3 0.66 0.08 0.35 -0.51 4.01 4.59 2f09A4 ALA 46 H 0.20 0.86 0.39 -0.55 8.40 9.30 2f09A4 ALA 46 HA -0.03 0.14 0.78 -0.75 4.34 4.47 2f09A4 ALA 46 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 2f09A4 ARG 47 H -0.27 0.21 0.08 -0.55 8.46 7.93 2f09A4 ARG 47 HA 0.11 0.43 1.47 -0.75 4.34 5.59 2f09A4 ARG 47 HB2 0.01 0.01 -0.03 -0.04 1.90 1.85 2f09A4 ARG 47 HB3 0.10 -0.05 -0.24 -0.04 1.80 1.57 2f09A4 ARG 47 HG2 -0.01 0.14 0.01 -0.04 1.67 1.77 2f09A4 ARG 47 HG3 0.02 0.22 -0.11 -0.04 1.67 1.77 2f09A4 ARG 47 HD2 -0.14 -0.07 0.14 -0.04 3.22 3.11 2f09A4 ARG 47 HD3 -0.04 -0.18 -0.18 -0.04 3.22 2.78 2f09A4 TYR 48 H 0.22 0.64 0.18 -0.55 8.29 8.78 2f09A4 TYR 48 HA 0.09 0.34 0.50 -0.75 4.56 4.74 2f09A4 TYR 48 HB2 0.16 -0.02 0.07 -0.04 3.06 3.23 2f09A4 TYR 48 HB3 0.09 -0.04 -0.23 -0.04 2.98 2.76 2f09A4 TYR 48 HD2 0.15 0.03 -0.17 -0.04 7.15 7.13 2f09A4 TYR 48 HE2 0.08 0.06 -0.15 -0.04 6.85 6.80 2f09A4 THR 49 H 0.12 0.84 0.36 -0.55 8.28 9.05 2f09A4 THR 49 HA 0.17 0.12 0.91 -0.75 4.39 4.83 2f09A4 THR 49 HB 0.04 0.07 0.02 -0.04 4.32 4.41 2f09A4 THR 49 HG23 0.01 0.09 -0.05 -0.04 1.22 1.23 2f09A4 ASP 50 H 0.06 0.05 0.29 -0.55 8.40 8.25 2f09A4 ASP 50 HA -0.00 0.30 1.15 -0.75 4.63 5.33 2f09A4 ASP 50 HB2 -0.11 0.07 0.19 -0.04 2.71 2.82 2f09A4 ASP 50 HB3 -0.08 0.18 0.26 -0.04 2.70 3.02 2f09A4 GLY 51 H 0.00 -0.12 0.26 -0.55 8.43 8.02 2f09A4 GLY 51 HA2 -0.05 0.05 0.24 -0.51 4.01 3.74 2f09A4 GLY 51 HA3 -0.05 0.28 0.83 -0.51 4.01 4.56 2f09A4 ILE 52 H -0.03 -0.08 0.15 -0.55 8.25 7.74 2f09A4 ILE 52 HA -0.21 0.22 0.71 -0.75 4.18 4.16 2f09A4 ILE 52 HB 0.03 -0.08 0.10 -0.04 1.89 1.90 2f09A4 ILE 52 HG12 -0.06 -0.06 -0.03 -0.04 1.49 1.30 2f09A4 ILE 52 HG13 -0.05 0.03 -0.01 -0.04 1.21 1.15 2f09A4 ILE 52 HG23 -0.26 0.02 -0.07 -0.04 0.93 0.58 2f09A4 ILE 52 HD13 -0.09 0.04 -0.10 -0.04 0.88 0.69 2f09A4 TYR 53 H 0.10 0.02 0.18 -0.55 8.29 8.04 2f09A4 TYR 53 HA -0.10 0.16 0.56 -0.75 4.56 4.43 2f09A4 TYR 53 HB2 0.12 -0.04 -0.12 -0.04 3.06 2.97 2f09A4 TYR 53 HB3 -0.27 -0.02 -0.11 -0.04 2.98 2.53 2f09A4 TYR 53 HD2 -0.13 -0.08 -0.09 -0.04 7.15 6.82 2f09A4 TYR 53 HE2 -0.42 0.02 -0.09 -0.04 6.85 6.32 2f09A4 VAL 54 H -0.04 0.22 -0.18 -0.55 8.24 7.69 2f09A4 VAL 54 HA 0.06 0.12 0.84 -0.75 4.13 4.39 2f09A4 VAL 54 HB -0.40 0.29 0.27 -0.04 2.12 2.25 2f09A4 VAL 54 HG13 -0.22 -0.00 -0.14 -0.04 0.97 0.57 2f09A4 VAL 54 HG23 -0.19 -0.03 -0.09 -0.04 0.95 0.61 2f09A4 PHE 55 H 0.37 0.51 0.16 -0.55 8.34 8.83 2f09A4 PHE 55 HA 0.08 0.15 1.02 -0.75 4.62 5.11 2f09A4 PHE 55 HB2 0.12 0.22 0.23 -0.04 3.15 3.67 2f09A4 PHE 55 HB3 0.06 -0.03 -0.06 -0.04 3.06 2.99 2f09A4 PHE 55 HD2 -0.43 0.01 -0.22 -0.04 7.28 6.60 2f09A4 PHE 55 HE2 -0.44 0.03 -0.19 -0.04 7.38 6.73 2f09A4 PHE 55 HZ -0.23 -0.02 -0.21 -0.04 7.32 6.82 2f09A4 TRP 56 H 0.33 0.81 0.27 -0.55 7.97 8.83 2f09A4 TRP 56 HA 0.10 0.23 0.99 -0.75 4.62 5.19 2f09A4 TRP 56 HB2 0.07 -0.05 -0.09 -0.04 3.23 3.13 2f09A4 TRP 56 HB3 0.21 0.14 0.16 -0.04 3.23 3.70 2f09A4 TRP 56 HD1 0.05 0.03 -0.30 -0.04 7.22 6.96 2f09A4 TRP 56 HE1 0.05 0.39 -0.46 -0.04 10.20 10.14 2f09A4 TRP 56 HE3 0.26 0.01 -0.04 -0.04 7.59 7.78 2f09A4 TRP 56 HZ2 0.04 0.11 0.00 -0.04 7.44 7.55 2f09A4 TRP 56 HZ3 -0.03 0.01 -0.05 -0.04 7.13 7.03 2f09A4 TRP 56 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 2f09A4 SER 57 H 0.18 0.83 0.32 -0.55 8.46 9.25 2f09A4 SER 57 HA -0.21 0.15 1.09 -0.75 4.49 4.76 2f09A4 SER 57 HB2 0.24 -0.05 -0.12 -0.04 3.95 3.97 2f09A4 SER 57 HB3 0.15 0.00 0.13 -0.04 3.93 4.17 2f09A4 LYS 58 H -0.59 0.36 0.12 -0.55 8.42 7.76 2f09A4 LYS 58 HA -0.11 0.17 0.96 -0.75 4.32 4.59 2f09A4 LYS 58 HB2 -1.01 0.07 0.04 -0.04 1.87 0.93 2f09A4 LYS 58 HB3 -0.52 -0.14 0.21 -0.04 1.79 1.30 2f09A4 LYS 58 HG2 -0.06 -0.08 -0.05 -0.04 1.46 1.23 2f09A4 LYS 58 HG3 0.12 0.12 0.06 -0.04 1.46 1.72 2f09A4 LYS 58 HD2 0.25 0.08 0.02 -0.04 1.69 2.00 2f09A4 LYS 58 HD3 -0.20 -0.06 0.03 -0.04 1.68 1.41 2f09A4 LYS 58 HE2 0.08 0.05 0.00 -0.04 2.99 3.08 2f09A4 LYS 58 HE3 0.07 0.03 0.01 -0.04 2.99 3.06 2f09A4 GLY 59 H -0.17 -0.12 0.17 -0.55 8.43 7.77 2f09A4 GLY 59 HA2 -0.02 0.21 0.62 -0.51 4.01 4.30 2f09A4 GLY 59 HA3 -0.03 0.07 0.34 -0.51 4.01 3.88 2f09A4 ASP 60 H -0.07 0.06 0.25 -0.55 8.40 8.09 2f09A4 ASP 60 HA -0.03 0.33 0.73 -0.75 4.63 4.90 2f09A4 ASP 60 HB2 -0.05 -0.05 0.12 -0.04 2.71 2.70 2f09A4 ASP 60 HB3 -0.03 0.02 0.10 -0.04 2.70 2.75 2f09A4 GLU 61 H -0.14 -0.17 0.14 -0.55 8.60 7.89 2f09A4 GLU 61 HA -0.07 0.36 1.19 -0.75 4.29 5.00 2f09A4 GLU 61 HB2 -0.13 0.09 0.09 -0.04 2.09 2.10 2f09A4 GLU 61 HB3 -0.09 0.03 -0.05 -0.04 1.99 1.84 2f09A4 GLU 61 HG2 -0.39 -0.08 -0.16 -0.04 2.34 1.67 2f09A4 GLU 61 HG3 -0.22 0.12 -0.05 -0.04 2.34 2.15 2f09A4 ALA 62 H -0.07 0.55 0.28 -0.55 8.40 8.61 2f09A4 ALA 62 HA -0.16 0.25 1.10 -0.75 4.34 4.77 2f09A4 ALA 62 HB3 0.08 -0.01 -0.11 -0.04 1.41 1.33 2f09A4 THR 63 H -0.06 0.97 0.30 -0.55 8.28 8.95 2f09A4 THR 63 HA 0.06 0.11 0.72 -0.75 4.39 4.52 2f09A4 THR 63 HB 0.49 -0.01 0.11 -0.04 4.32 4.87 2f09A4 THR 63 HG23 0.18 0.00 0.01 -0.04 1.22 1.37 2f09A4 VAL 64 H 0.06 0.83 0.28 -0.55 8.24 8.85 2f09A4 VAL 64 HA -0.10 0.42 1.26 -0.75 4.13 4.95 2f09A4 VAL 64 HB -0.28 -0.13 0.26 -0.04 2.12 1.93 2f09A4 VAL 64 HG13 -1.15 0.00 -0.20 -0.04 0.97 -0.42 2f09A4 VAL 64 HG23 -0.31 -0.00 -0.20 -0.04 0.95 0.40 2f09A4 TYR 65 H -0.07 0.59 0.29 -0.55 8.29 8.56 2f09A4 TYR 65 HA 0.04 0.11 1.14 -0.75 4.56 5.10 2f09A4 TYR 65 HB2 0.03 0.10 -0.07 -0.04 3.06 3.07 2f09A4 TYR 65 HB3 0.05 0.02 -0.24 -0.04 2.98 2.77 2f09A4 TYR 65 HD2 0.09 -0.01 -0.27 -0.04 7.15 6.92 2f09A4 TYR 65 HE2 0.13 0.01 -0.06 -0.04 6.85 6.88 2f09A4 LYS 66 H 0.16 0.76 0.26 -0.55 8.42 9.05 2f09A4 LYS 66 HA -0.13 0.18 0.90 -0.75 4.32 4.52 2f09A4 LYS 66 HB2 -0.31 0.04 0.29 -0.04 1.87 1.85 2f09A4 LYS 66 HB3 -0.14 0.06 0.22 -0.04 1.79 1.89 2f09A4 LYS 66 HG2 -0.30 0.16 0.10 -0.04 1.46 1.38 2f09A4 LYS 66 HG3 -0.12 -0.33 0.06 -0.04 1.46 1.03 2f09A4 LYS 66 HD2 -0.15 -0.09 0.05 -0.04 1.69 1.45 2f09A4 LYS 66 HD3 -0.24 0.27 -0.14 -0.04 1.68 1.53 2f09A4 LYS 66 HE2 -0.10 -0.10 0.05 -0.04 2.99 2.80 2f09A4 LYS 66 HE3 -0.11 0.08 0.01 -0.04 2.99 2.93 2f09A4 ARG 67 H -0.05 0.22 0.06 -0.55 8.46 8.13 2f09A4 ARG 67 HA 0.06 0.10 0.33 -0.75 4.34 4.07 2f09A4 ARG 67 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 2f09A4 ARG 67 HB3 -0.04 -0.01 0.08 -0.04 1.80 1.79 2f09A4 ARG 67 HG2 -0.01 0.04 -0.23 -0.04 1.67 1.43 2f09A4 ARG 67 HG3 0.01 0.01 0.04 -0.04 1.67 1.68 2f09A4 ARG 67 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.16 2f09A4 ARG 67 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 2f09A4 ASP 68 H -0.05 -0.05 -0.57 -0.55 8.40 7.19 2f09A4 ASP 68 HA -0.00 0.18 0.54 -0.75 4.63 4.59 2f09A4 ASP 68 HB2 -0.10 0.01 0.00 -0.04 2.71 2.58 2f09A4 ASP 68 HB3 -0.04 0.03 0.06 -0.04 2.70 2.71 2f09A4 ARG 69 H 0.04 0.20 -0.39 -0.55 8.46 7.76 2f09A4 ARG 69 HA 0.10 0.14 0.68 -0.75 4.34 4.49 2f09A4 ARG 69 HB2 0.10 0.19 -0.29 -0.04 1.90 1.86 2f09A4 ARG 69 HB3 0.21 -0.11 -0.07 -0.04 1.80 1.80 2f09A4 ARG 69 HG2 0.35 -0.06 -0.11 -0.04 1.67 1.81 2f09A4 ARG 69 HG3 0.26 0.03 -0.39 -0.04 1.67 1.53 2f09A4 ARG 69 HD2 0.12 -0.01 0.02 -0.04 3.22 3.31 2f09A4 ARG 69 HD3 0.13 -0.01 -0.02 -0.04 3.22 3.28 2f09A4 ILE 70 H 0.10 0.19 0.14 -0.55 8.25 8.13 2f09A4 ILE 70 HA 0.14 0.09 1.10 -0.75 4.18 4.76 2f09A4 ILE 70 HB 0.06 0.01 0.08 -0.04 1.89 2.00 2f09A4 ILE 70 HG12 0.17 -0.03 0.03 -0.04 1.49 1.63 2f09A4 ILE 70 HG13 0.10 0.01 0.03 -0.04 1.21 1.30 2f09A4 ILE 70 HG23 0.06 0.00 -0.19 -0.04 0.93 0.76 2f09A4 ILE 70 HD13 0.02 0.01 -0.03 -0.04 0.88 0.83 2f09A4 VAL 71 H -0.00 0.59 0.36 -0.55 8.24 8.64 2f09A4 VAL 71 HA -0.01 0.30 1.12 -0.75 4.13 4.78 2f09A4 VAL 71 HB -0.12 0.11 0.13 -0.04 2.12 2.20 2f09A4 VAL 71 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.74 2f09A4 VAL 71 HG23 -0.34 -0.02 -0.01 -0.04 0.95 0.53 2f09A4 LEU 72 H -0.03 0.37 0.32 -0.55 8.37 8.48 2f09A4 LEU 72 HA -0.01 0.17 0.72 -0.75 4.35 4.47 2f09A4 LEU 72 HB2 -0.05 -0.09 0.01 -0.04 1.64 1.46 2f09A4 LEU 72 HB3 0.00 -0.04 -0.08 -0.04 1.64 1.48 2f09A4 LEU 72 HG -0.01 0.16 0.02 -0.04 1.64 1.77 2f09A4 LEU 72 HD13 -0.06 -0.01 -0.30 -0.04 0.93 0.52 2f09A4 LEU 72 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 2f09A4 ASN 73 H 0.00 0.20 0.15 -0.55 8.53 8.34 2f09A4 ASN 73 HA 0.03 0.12 0.82 -0.75 4.76 4.97 2f09A4 ASN 73 HB2 0.00 0.02 0.19 -0.04 2.88 3.05 2f09A4 ASN 73 HB3 0.02 0.03 -0.12 -0.04 2.79 2.68 2f09A4 ASN 73 HD21 0.01 -0.05 -0.24 -0.04 7.03 6.72 2f09A4 ASN 73 HD22 0.00 0.06 -0.08 -0.04 7.74 7.68 2f09A4 ASN 74 H -0.00 0.01 0.01 -0.55 8.53 8.00 2f09A4 ASN 74 HA -0.02 0.11 0.69 -0.75 4.76 4.78 2f09A4 ASN 74 HB2 -0.01 0.17 -0.20 -0.04 2.88 2.80 2f09A4 ASN 74 HB3 -0.01 -0.04 0.10 -0.04 2.79 2.80 2f09A4 ASN 74 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 2f09A4 ASN 74 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.64 2f09A4 CYS 75 H -0.02 0.42 0.31 -0.55 8.50 8.66 2f09A4 CYS 75 HA -0.01 0.13 0.35 -0.75 4.58 4.30 2f09A4 CYS 75 HB2 0.02 0.07 0.17 -0.04 2.97 3.19 2f09A4 CYS 75 HB3 0.03 0.00 0.05 -0.04 2.97 3.01 2f09A4 GLN 76 H -0.02 0.27 0.13 -0.55 8.47 8.31 2f09A4 GLN 76 HA -0.03 0.24 1.38 -0.75 4.36 5.20 2f09A4 GLN 76 HB2 -0.02 -0.05 0.07 -0.04 2.15 2.11 2f09A4 GLN 76 HB3 -0.03 0.15 0.03 -0.04 2.02 2.14 2f09A4 GLN 76 HG2 -0.04 0.04 -0.15 -0.04 2.40 2.20 2f09A4 GLN 76 HG3 -0.03 -0.17 -0.50 -0.04 2.39 1.65 2f09A4 GLN 76 HE21 -0.03 -0.01 -0.08 -0.04 6.97 6.81 2f09A4 GLN 76 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.60 2f09A4 LEU 77 H -0.03 0.64 0.23 -0.55 8.37 8.66 2f09A4 LEU 77 HA -0.02 0.01 0.51 -0.75 4.35 4.09 2f09A4 LEU 77 HB2 0.01 -0.13 -0.08 -0.04 1.64 1.39 2f09A4 LEU 77 HB3 -0.01 0.13 -0.09 -0.04 1.64 1.63 2f09A4 LEU 77 HG 0.02 -0.01 -0.16 -0.04 1.64 1.45 2f09A4 LEU 77 HD13 -0.00 0.05 -0.49 -0.04 0.93 0.45 2f09A4 LEU 77 HD23 -0.01 -0.11 -0.23 -0.04 0.89 0.50 2f09A4 GLN 78 H -0.04 0.06 0.16 -0.55 8.47 8.10 2f09A4 GLN 78 HA -0.02 0.24 0.94 -0.75 4.36 4.76 2f09A4 GLN 78 HB2 -0.05 0.01 0.16 -0.04 2.15 2.22 2f09A4 GLN 78 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 2f09A4 GLN 78 HG2 -0.04 -0.01 -0.03 -0.04 2.40 2.27 2f09A4 GLN 78 HG3 -0.04 0.01 0.03 -0.04 2.39 2.35 2f09A4 GLN 78 HE21 -0.03 -0.03 -0.64 -0.04 6.97 6.23 2f09A4 GLN 78 HE22 -0.02 -0.03 -0.09 -0.04 7.69 7.51 2f09A4 ASN 79 H -0.03 0.16 -0.02 -0.55 8.53 8.11 2f09A4 ASN 79 HA -0.01 0.14 0.53 -0.75 4.76 4.68 2f09A4 ASN 79 HB2 -0.01 0.15 -0.14 -0.04 2.88 2.84 2f09A4 ASN 79 HB3 -0.02 -0.01 -0.05 -0.04 2.79 2.67 2f09A4 ASN 79 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.94 2f09A4 ASN 79 HD22 -0.00 0.00 0.06 -0.04 7.74 7.76 2f09A4 PRO 80 HA 0.00 0.37 0.85 -0.51 4.44 5.15 2f09A4 PRO 80 HB2 -0.01 -0.04 -0.03 -0.04 2.28 2.16 2f09A4 PRO 80 HB3 0.00 -0.07 -0.04 -0.04 2.02 1.87 2f09A4 PRO 80 HG2 0.02 0.04 -0.03 -0.04 2.03 2.01 2f09A4 PRO 80 HG3 0.02 0.05 -0.03 -0.04 2.03 2.03 2f09A4 PRO 80 HD2 0.01 0.09 0.17 -0.04 3.68 3.91 2f09A4 PRO 80 HD3 0.01 0.18 0.06 -0.04 3.65 3.85 2f09A4 GLN 81 H 0.00 0.11 -0.18 -0.55 8.47 7.85 2f09A4 GLN 81 HA 0.00 0.11 0.78 -0.75 4.36 4.50 2f09A4 GLN 81 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 2f09A4 GLN 81 HB3 0.00 0.02 0.19 -0.04 2.02 2.19 2f09A4 GLN 81 HG2 0.00 0.02 0.04 -0.04 2.40 2.42 2f09A4 GLN 81 HG3 0.00 0.00 0.02 -0.04 2.39 2.38 2f09A4 GLN 81 HE21 0.00 0.02 -0.05 -0.04 6.97 6.89 2f09A4 GLN 81 HE22 0.00 -0.01 -0.09 -0.04 7.69 7.56 2f09A4 ARG 82 H 0.01 0.39 0.09 -0.55 8.46 8.40 2f09A4 ARG 82 HA 0.02 0.23 0.65 -0.75 4.34 4.48 2f09A4 ARG 82 HB2 0.05 0.01 0.10 -0.04 1.90 2.02 2f09A4 ARG 82 HB3 0.09 0.00 0.04 -0.04 1.80 1.89 2f09A4 ARG 82 HG2 0.05 0.14 -0.05 -0.04 1.67 1.77 2f09A4 ARG 82 HG3 0.21 0.01 -0.03 -0.04 1.67 1.82 2f09A4 ARG 82 HD2 0.01 -0.02 -0.49 -0.04 3.22 2.68 2f09A4 ARG 82 HD3 0.01 0.21 -0.05 -0.04 3.22 3.35