============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 5 1.000 -7.578 7.383 -0.188 -99.200 -91.000 PHE 29 1.000 -9.992 9.876 7.363 -99.200 -91.000 PHE 51 1.000 0.107 0.028 8.104 -99.200 -91.000 TYR 72 0.840 -0.553 6.303 11.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq2A12 LEU 1 HA 0.04 -0.07 0.14 -0.75 4.35 3.70 2fq2A12 LEU 1 HB2 0.01 -0.00 0.10 -0.04 1.64 1.70 2fq2A12 LEU 1 HB3 0.01 0.04 0.06 -0.04 1.64 1.72 2fq2A12 LEU 1 HG 0.01 -0.03 0.03 -0.04 1.64 1.60 2fq2A12 LEU 1 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 2fq2A12 LEU 1 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2fq2A12 LYS 2 H 0.06 -0.01 0.12 -0.55 8.42 8.03 2fq2A12 LYS 2 HA 0.04 0.27 0.96 -0.75 4.32 4.84 2fq2A12 LYS 2 HB2 0.03 0.08 -0.02 -0.04 1.87 1.92 2fq2A12 LYS 2 HB3 0.06 -0.15 0.13 -0.04 1.79 1.79 2fq2A12 LYS 2 HG2 0.06 -0.01 -0.12 -0.04 1.46 1.35 2fq2A12 LYS 2 HG3 0.03 0.06 0.02 -0.04 1.46 1.52 2fq2A12 LYS 2 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 2fq2A12 LYS 2 HD3 0.09 -0.13 -0.07 -0.04 1.68 1.53 2fq2A12 LYS 2 HE2 0.06 0.02 -0.04 -0.04 2.99 3.00 2fq2A12 LYS 2 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 2fq2A12 SER 3 H 0.09 0.11 0.23 -0.55 8.46 8.35 2fq2A12 SER 3 HA 0.07 0.26 0.40 -0.75 4.49 4.46 2fq2A12 SER 3 HB2 0.11 0.05 -0.33 -0.04 3.95 3.74 2fq2A12 SER 3 HB3 0.11 -0.25 0.13 -0.04 3.93 3.87 2fq2A12 THR 4 H 0.05 0.25 0.16 -0.55 8.28 8.19 2fq2A12 THR 4 HA -0.01 0.14 0.38 -0.75 4.39 4.13 2fq2A12 THR 4 HB -0.03 0.13 -0.03 -0.04 4.32 4.35 2fq2A12 THR 4 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 2fq2A12 PHE 5 H 0.18 0.09 -0.50 -0.55 8.34 7.55 2fq2A12 PHE 5 HA 0.06 0.03 0.29 -0.75 4.62 4.24 2fq2A12 PHE 5 HB2 0.04 -0.01 0.03 -0.04 3.15 3.17 2fq2A12 PHE 5 HB3 0.03 0.09 -0.09 -0.04 3.06 3.06 2fq2A12 PHE 5 HD2 0.04 -0.03 0.07 -0.04 7.28 7.32 2fq2A12 PHE 5 HE2 0.02 -0.04 0.06 -0.04 7.38 7.39 2fq2A12 PHE 5 HZ -0.00 0.09 0.16 -0.04 7.32 7.53 2fq2A12 ASP 6 H 0.17 0.44 -0.40 -0.55 8.40 8.07 2fq2A12 ASP 6 HA 0.09 0.09 0.40 -0.75 4.63 4.46 2fq2A12 ASP 6 HB2 0.11 0.20 0.23 -0.04 2.71 3.21 2fq2A12 ASP 6 HB3 0.11 0.04 0.09 -0.04 2.70 2.90 2fq2A12 ASP 7 H 0.08 0.21 0.05 -0.55 8.40 8.19 2fq2A12 ASP 7 HA 0.06 0.10 0.45 -0.75 4.63 4.50 2fq2A12 ASP 7 HB2 -0.16 0.01 0.14 -0.04 2.71 2.65 2fq2A12 ASP 7 HB3 -0.08 0.00 0.08 -0.04 2.70 2.66 2fq2A12 ILE 8 H 0.07 0.51 -0.43 -0.55 8.25 7.85 2fq2A12 ILE 8 HA 0.02 0.05 0.46 -0.75 4.18 3.95 2fq2A12 ILE 8 HB 0.12 0.03 -0.02 -0.04 1.89 1.97 2fq2A12 ILE 8 HG12 -0.12 -0.02 -0.05 -0.04 1.49 1.25 2fq2A12 ILE 8 HG13 -0.05 0.06 -0.09 -0.04 1.21 1.09 2fq2A12 ILE 8 HG23 0.21 -0.01 -0.20 -0.04 0.93 0.88 2fq2A12 ILE 8 HD13 -0.07 -0.03 -0.21 -0.04 0.88 0.53 2fq2A12 LYS 9 H 0.20 0.74 -0.08 -0.55 8.42 8.72 2fq2A12 LYS 9 HA 0.19 -0.07 0.57 -0.75 4.32 4.25 2fq2A12 LYS 9 HB2 0.09 -0.16 0.16 -0.04 1.87 1.92 2fq2A12 LYS 9 HB3 0.22 0.20 0.23 -0.04 1.79 2.40 2fq2A12 LYS 9 HG2 0.07 0.23 0.08 -0.04 1.46 1.80 2fq2A12 LYS 9 HG3 0.03 -0.07 -0.14 -0.04 1.46 1.24 2fq2A12 LYS 9 HD2 -0.07 -0.08 -0.01 -0.04 1.69 1.49 2fq2A12 LYS 9 HD3 0.03 -0.02 0.10 -0.04 1.68 1.76 2fq2A12 LYS 9 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 2fq2A12 LYS 9 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2fq2A12 LYS 10 H 0.08 0.31 -0.31 -0.55 8.42 7.95 2fq2A12 LYS 10 HA 0.05 0.12 0.57 -0.75 4.32 4.31 2fq2A12 LYS 10 HB2 0.04 0.02 0.08 -0.04 1.87 1.97 2fq2A12 LYS 10 HB3 0.06 0.12 0.13 -0.04 1.79 2.06 2fq2A12 LYS 10 HG2 0.04 0.20 0.03 -0.04 1.46 1.69 2fq2A12 LYS 10 HG3 0.04 -0.02 -0.30 -0.04 1.46 1.13 2fq2A12 LYS 10 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.68 2fq2A12 LYS 10 HD3 0.06 0.00 0.02 -0.04 1.68 1.72 2fq2A12 LYS 10 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.96 2fq2A12 LYS 10 HE3 0.06 0.01 -0.02 -0.04 2.99 3.00 2fq2A12 ILE 11 H 0.05 0.35 -0.20 -0.55 8.25 7.89 2fq2A12 ILE 11 HA 0.03 0.15 0.55 -0.75 4.18 4.15 2fq2A12 ILE 11 HB 0.01 -0.07 0.17 -0.04 1.89 1.96 2fq2A12 ILE 11 HG12 0.04 0.07 0.32 -0.04 1.49 1.88 2fq2A12 ILE 11 HG13 0.04 -0.06 -0.00 -0.04 1.21 1.15 2fq2A12 ILE 11 HG23 0.00 -0.00 0.04 -0.04 0.93 0.93 2fq2A12 ILE 11 HD13 -0.06 -0.04 -0.18 -0.04 0.88 0.55 2fq2A12 ILE 12 H 0.08 0.42 -0.15 -0.55 8.25 8.05 2fq2A12 ILE 12 HA 0.07 0.08 0.50 -0.75 4.18 4.07 2fq2A12 ILE 12 HB 0.10 -0.08 0.02 -0.04 1.89 1.89 2fq2A12 ILE 12 HG12 0.12 0.14 0.27 -0.04 1.49 1.98 2fq2A12 ILE 12 HG13 0.09 -0.02 -0.17 -0.04 1.21 1.07 2fq2A12 ILE 12 HG23 0.21 0.01 0.01 -0.04 0.93 1.12 2fq2A12 ILE 12 HD13 0.17 -0.07 -0.10 -0.04 0.88 0.84 2fq2A12 SER 13 H 0.06 0.29 -0.41 -0.55 8.46 7.85 2fq2A12 SER 13 HA 0.04 -0.09 0.19 -0.75 4.49 3.87 2fq2A12 SER 13 HB2 0.04 -0.13 0.19 -0.04 3.95 4.01 2fq2A12 SER 13 HB3 0.04 0.03 0.19 -0.04 3.93 4.15 2fq2A12 LYS 14 H 0.03 0.23 -0.37 -0.55 8.42 7.76 2fq2A12 LYS 14 HA 0.02 0.13 0.47 -0.75 4.32 4.19 2fq2A12 LYS 14 HB2 0.02 -0.04 0.07 -0.04 1.87 1.88 2fq2A12 LYS 14 HB3 0.03 0.12 0.14 -0.04 1.79 2.03 2fq2A12 LYS 14 HG2 0.03 0.06 0.09 -0.04 1.46 1.59 2fq2A12 LYS 14 HG3 0.02 -0.04 -0.23 -0.04 1.46 1.16 2fq2A12 LYS 14 HD2 0.03 0.14 -0.04 -0.04 1.69 1.78 2fq2A12 LYS 14 HD3 0.02 -0.11 0.00 -0.04 1.68 1.55 2fq2A12 LYS 14 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2fq2A12 LYS 14 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.92 2fq2A12 GLN 15 H 0.03 0.08 -0.47 -0.55 8.47 7.56 2fq2A12 GLN 15 HA 0.02 0.13 0.62 -0.75 4.36 4.37 2fq2A12 GLN 15 HB2 0.02 0.17 0.15 -0.04 2.15 2.46 2fq2A12 GLN 15 HB3 0.03 -0.12 0.12 -0.04 2.02 2.01 2fq2A12 GLN 15 HG2 0.01 0.04 0.05 -0.04 2.40 2.47 2fq2A12 GLN 15 HG3 0.02 -0.12 0.11 -0.04 2.39 2.36 2fq2A12 GLN 15 HE21 0.01 0.04 -0.00 -0.04 6.97 6.97 2fq2A12 GLN 15 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.59 2fq2A12 LEU 16 H 0.03 0.39 -0.13 -0.55 8.37 8.11 2fq2A12 LEU 16 HA 0.02 0.17 0.85 -0.75 4.35 4.63 2fq2A12 LEU 16 HB2 0.03 0.08 0.20 -0.04 1.64 1.91 2fq2A12 LEU 16 HB3 0.02 -0.03 0.00 -0.04 1.64 1.60 2fq2A12 LEU 16 HG 0.02 0.06 -0.11 -0.04 1.64 1.57 2fq2A12 LEU 16 HD13 0.05 -0.05 -0.03 -0.04 0.93 0.85 2fq2A12 LEU 16 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2fq2A12 SER 17 H 0.03 0.12 0.06 -0.55 8.46 8.12 2fq2A12 SER 17 HA 0.02 0.27 0.47 -0.75 4.49 4.48 2fq2A12 SER 17 HB2 0.01 -0.08 -0.38 -0.04 3.95 3.46 2fq2A12 SER 17 HB3 0.01 -0.04 0.04 -0.04 3.93 3.90 2fq2A12 VAL 18 H 0.02 0.19 -0.01 -0.55 8.24 7.89 2fq2A12 VAL 18 HA 0.03 0.00 0.57 -0.75 4.13 3.98 2fq2A12 VAL 18 HB 0.01 -0.06 0.04 -0.04 2.12 2.07 2fq2A12 VAL 18 HG13 0.01 0.04 0.12 -0.04 0.97 1.10 2fq2A12 VAL 18 HG23 0.01 0.03 -0.10 -0.04 0.95 0.85 2fq2A12 GLU 19 H 0.05 0.13 0.09 -0.55 8.60 8.32 2fq2A12 GLU 19 HA 0.02 0.31 0.81 -0.75 4.29 4.67 2fq2A12 GLU 19 HB2 -0.01 0.05 0.03 -0.04 2.09 2.12 2fq2A12 GLU 19 HB3 0.01 0.11 -0.11 -0.04 1.99 1.95 2fq2A12 GLU 19 HG2 0.05 -0.07 -0.08 -0.04 2.34 2.19 2fq2A12 GLU 19 HG3 0.03 -0.01 -0.18 -0.04 2.34 2.14 2fq2A12 GLU 20 H 0.06 0.11 0.11 -0.55 8.60 8.34 2fq2A12 GLU 20 HA 0.32 0.05 0.42 -0.75 4.29 4.33 2fq2A12 GLU 20 HB2 0.04 0.05 0.13 -0.04 2.09 2.26 2fq2A12 GLU 20 HB3 0.11 0.02 0.19 -0.04 1.99 2.27 2fq2A12 GLU 20 HG2 -0.01 -0.11 -0.05 -0.04 2.34 2.13 2fq2A12 GLU 20 HG3 -0.13 0.06 -0.18 -0.04 2.34 2.05 2fq2A12 ASP 21 H 0.03 0.08 -0.54 -0.55 8.40 7.41 2fq2A12 ASP 21 HA 0.01 0.16 0.56 -0.75 4.63 4.61 2fq2A12 ASP 21 HB2 0.00 -0.01 -0.04 -0.04 2.71 2.62 2fq2A12 ASP 21 HB3 -0.00 0.07 0.09 -0.04 2.70 2.82 2fq2A12 LYS 22 H 0.06 0.32 -0.56 -0.55 8.42 7.68 2fq2A12 LYS 22 HA 0.01 0.14 0.45 -0.75 4.32 4.17 2fq2A12 LYS 22 HB2 -0.02 0.00 0.16 -0.04 1.87 1.98 2fq2A12 LYS 22 HB3 -0.00 0.12 -0.08 -0.04 1.79 1.79 2fq2A12 LYS 22 HG2 -0.00 0.05 -0.08 -0.04 1.46 1.38 2fq2A12 LYS 22 HG3 0.01 -0.11 -0.11 -0.04 1.46 1.20 2fq2A12 LYS 22 HD2 -0.01 -0.08 0.00 -0.04 1.69 1.56 2fq2A12 LYS 22 HD3 -0.04 0.02 -0.21 -0.04 1.68 1.41 2fq2A12 LYS 22 HE2 -0.02 0.03 0.01 -0.04 2.99 2.98 2fq2A12 LYS 22 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 2fq2A12 ILE 23 H 0.08 0.08 0.02 -0.55 8.25 7.88 2fq2A12 ILE 23 HA -0.21 0.21 0.86 -0.75 4.18 4.29 2fq2A12 ILE 23 HB 0.02 0.10 -0.07 -0.04 1.89 1.89 2fq2A12 ILE 23 HG12 -0.26 0.04 -0.00 -0.04 1.49 1.23 2fq2A12 ILE 23 HG13 -0.22 -0.03 -0.06 -0.04 1.21 0.86 2fq2A12 ILE 23 HG23 -0.13 -0.01 -0.16 -0.04 0.93 0.58 2fq2A12 ILE 23 HD13 -1.39 -0.01 0.12 -0.04 0.88 -0.44 2fq2A12 GLN 24 H 0.08 0.14 -0.03 -0.55 8.47 8.11 2fq2A12 GLN 24 HA -0.15 0.03 0.56 -0.75 4.36 4.04 2fq2A12 GLN 24 HB2 0.07 0.01 0.16 -0.04 2.15 2.36 2fq2A12 GLN 24 HB3 0.19 0.00 0.12 -0.04 2.02 2.29 2fq2A12 GLN 24 HG2 0.08 0.04 -0.03 -0.04 2.40 2.45 2fq2A12 GLN 24 HG3 0.15 0.05 0.06 -0.04 2.39 2.60 2fq2A12 GLN 24 HE21 0.09 -0.05 -0.27 -0.04 6.97 6.70 2fq2A12 GLN 24 HE22 0.15 0.10 -0.16 -0.04 7.69 7.74 2fq2A12 MET 25 H -0.13 0.63 -0.28 -0.55 8.47 8.14 2fq2A12 MET 25 HA -0.03 0.21 0.46 -0.75 4.52 4.41 2fq2A12 MET 25 HB2 -0.10 0.03 0.09 -0.04 2.15 2.12 2fq2A12 MET 25 HB3 -0.05 -0.02 0.08 -0.04 2.03 2.00 2fq2A12 MET 25 HG2 -0.04 -0.01 -0.19 -0.04 2.63 2.35 2fq2A12 MET 25 HG3 -0.07 0.08 -0.04 -0.04 2.56 2.48 2fq2A12 MET 25 HE3 -0.02 0.01 0.00 -0.04 2.10 2.05 2fq2A12 ASN 26 H -0.05 0.02 -0.32 -0.55 8.53 7.63 2fq2A12 ASN 26 HA -0.01 -0.19 0.29 -0.75 4.76 4.10 2fq2A12 ASN 26 HB2 -0.01 0.23 0.06 -0.04 2.88 3.12 2fq2A12 ASN 26 HB3 -0.00 -0.05 0.15 -0.04 2.79 2.85 2fq2A12 ASN 26 HD21 0.00 0.08 -0.19 -0.04 7.03 6.87 2fq2A12 ASN 26 HD22 0.01 0.04 -0.09 -0.04 7.74 7.66 2fq2A12 SER 27 H -0.04 -0.06 -0.48 -0.55 8.46 7.34 2fq2A12 SER 27 HA -0.01 0.26 0.93 -0.75 4.49 4.91 2fq2A12 SER 27 HB2 -0.03 -0.10 0.10 -0.04 3.95 3.88 2fq2A12 SER 27 HB3 -0.02 -0.02 -0.00 -0.04 3.93 3.85 2fq2A12 ASN 28 H -0.04 0.21 0.21 -0.55 8.53 8.36 2fq2A12 ASN 28 HA 0.07 0.29 0.49 -0.75 4.76 4.85 2fq2A12 ASN 28 HB2 0.01 -0.39 0.05 -0.04 2.88 2.50 2fq2A12 ASN 28 HB3 0.04 -0.08 0.16 -0.04 2.79 2.87 2fq2A12 ASN 28 HD21 -0.01 -0.09 -0.31 -0.04 7.03 6.58 2fq2A12 ASN 28 HD22 -0.00 0.17 -0.25 -0.04 7.74 7.62 2fq2A12 PHE 29 H 0.18 0.10 0.25 -0.55 8.34 8.31 2fq2A12 PHE 29 HA -0.04 0.30 0.93 -0.75 4.62 5.07 2fq2A12 PHE 29 HB2 -0.05 -0.07 0.09 -0.04 3.15 3.08 2fq2A12 PHE 29 HB3 -0.04 0.02 -0.05 -0.04 3.06 2.95 2fq2A12 PHE 29 HD2 -0.05 0.03 -0.05 -0.04 7.28 7.16 2fq2A12 PHE 29 HE2 -0.09 0.00 -0.10 -0.04 7.38 7.15 2fq2A12 PHE 29 HZ -0.14 -0.05 -0.11 -0.04 7.32 6.98 2fq2A12 THR 30 H 0.09 0.06 0.16 -0.55 8.28 8.05 2fq2A12 THR 30 HA 0.04 0.12 0.92 -0.75 4.39 4.71 2fq2A12 THR 30 HB 0.05 0.00 -0.05 -0.04 4.32 4.28 2fq2A12 THR 30 HG23 0.02 0.03 -0.05 -0.04 1.22 1.17 2fq2A12 LYS 31 H 0.02 -0.19 -0.09 -0.55 8.42 7.61 2fq2A12 LYS 31 HA 0.00 0.35 0.89 -0.75 4.32 4.81 2fq2A12 LYS 31 HB2 0.00 0.02 -0.09 -0.04 1.87 1.77 2fq2A12 LYS 31 HB3 0.00 0.14 0.03 -0.04 1.79 1.92 2fq2A12 LYS 31 HG2 0.01 0.14 -0.23 -0.04 1.46 1.34 2fq2A12 LYS 31 HG3 0.02 -0.35 -0.03 -0.04 1.46 1.07 2fq2A12 LYS 31 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2fq2A12 LYS 31 HD3 0.01 0.08 -0.06 -0.04 1.68 1.66 2fq2A12 LYS 31 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 2fq2A12 LYS 31 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2fq2A12 ASP 32 H -0.02 -0.22 -0.11 -0.55 8.40 7.50 2fq2A12 ASP 32 HA -0.02 0.25 0.58 -0.75 4.63 4.68 2fq2A12 ASP 32 HB2 -0.04 -0.17 0.14 -0.04 2.71 2.60 2fq2A12 ASP 32 HB3 -0.08 0.24 0.16 -0.04 2.70 2.99 2fq2A12 LEU 33 H -0.04 -0.26 -0.24 -0.55 8.37 7.28 2fq2A12 LEU 33 HA -0.03 0.32 0.83 -0.75 4.35 4.72 2fq2A12 LEU 33 HB2 -0.04 0.00 -0.07 -0.04 1.64 1.49 2fq2A12 LEU 33 HB3 -0.07 0.12 -0.00 -0.04 1.64 1.65 2fq2A12 LEU 33 HG -0.06 -0.19 -0.02 -0.04 1.64 1.32 2fq2A12 LEU 33 HD13 -0.08 -0.03 0.08 -0.04 0.93 0.85 2fq2A12 LEU 33 HD23 -0.22 0.02 0.10 -0.04 0.89 0.75 2fq2A12 GLY 34 H -0.01 -0.28 -0.37 -0.55 8.43 7.22 2fq2A12 GLY 34 HA2 0.01 0.03 0.17 -0.51 4.01 3.70 2fq2A12 GLY 34 HA3 -0.00 0.16 0.19 -0.51 4.01 3.85 2fq2A12 ALA 35 H 0.01 0.00 -0.14 -0.55 8.40 7.72 2fq2A12 ALA 35 HA 0.00 0.21 0.38 -0.75 4.34 4.18 2fq2A12 ALA 35 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2fq2A12 ASP 36 H 0.02 0.04 -0.02 -0.55 8.40 7.90 2fq2A12 ASP 36 HA 0.01 0.13 0.40 -0.75 4.63 4.42 2fq2A12 ASP 36 HB2 0.01 0.08 -0.40 -0.04 2.71 2.36 2fq2A12 ASP 36 HB3 0.01 -0.21 0.03 -0.04 2.70 2.49 2fq2A12 SER 37 H 0.01 0.31 0.11 -0.55 8.46 8.33 2fq2A12 SER 37 HA 0.01 0.00 0.37 -0.75 4.49 4.11 2fq2A12 SER 37 HB2 -0.00 0.06 0.05 -0.04 3.95 4.02 2fq2A12 SER 37 HB3 0.00 0.07 0.14 -0.04 3.93 4.10 2fq2A12 LEU 38 H 0.00 0.09 -0.37 -0.55 8.37 7.55 2fq2A12 LEU 38 HA -0.00 0.10 0.36 -0.75 4.35 4.06 2fq2A12 LEU 38 HB2 0.01 -0.02 0.04 -0.04 1.64 1.62 2fq2A12 LEU 38 HB3 0.00 0.09 0.01 -0.04 1.64 1.70 2fq2A12 LEU 38 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 2fq2A12 LEU 38 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 2fq2A12 LEU 38 HD23 0.00 0.03 0.00 -0.04 0.89 0.88 2fq2A12 ASP 39 H 0.01 0.23 -0.10 -0.55 8.40 7.99 2fq2A12 ASP 39 HA 0.01 0.13 0.47 -0.75 4.63 4.50 2fq2A12 ASP 39 HB2 0.03 -0.01 0.14 -0.04 2.71 2.83 2fq2A12 ASP 39 HB3 0.03 -0.01 -0.03 -0.04 2.70 2.65 2fq2A12 LEU 40 H 0.02 0.48 -0.05 -0.55 8.37 8.28 2fq2A12 LEU 40 HA 0.04 0.02 0.32 -0.75 4.35 3.98 2fq2A12 LEU 40 HB2 0.02 0.02 0.03 -0.04 1.64 1.67 2fq2A12 LEU 40 HB3 0.01 0.02 -0.09 -0.04 1.64 1.53 2fq2A12 LEU 40 HG 0.07 -0.06 -0.17 -0.04 1.64 1.44 2fq2A12 LEU 40 HD13 0.22 0.05 -0.09 -0.04 0.93 1.07 2fq2A12 LEU 40 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 2fq2A12 VAL 41 H -0.01 0.71 -0.12 -0.55 8.24 8.27 2fq2A12 VAL 41 HA -0.04 -0.03 0.39 -0.75 4.13 3.70 2fq2A12 VAL 41 HB -0.01 0.14 0.08 -0.04 2.12 2.28 2fq2A12 VAL 41 HG13 -0.02 -0.02 -0.00 -0.04 0.97 0.89 2fq2A12 VAL 41 HG23 -0.02 -0.06 0.03 -0.04 0.95 0.86 2fq2A12 GLU 42 H -0.01 0.23 -0.59 -0.55 8.60 7.69 2fq2A12 GLU 42 HA -0.01 0.06 0.53 -0.75 4.29 4.11 2fq2A12 GLU 42 HB2 0.00 0.06 0.38 -0.04 2.09 2.50 2fq2A12 GLU 42 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2fq2A12 GLU 42 HG2 -0.00 0.07 0.08 -0.04 2.34 2.45 2fq2A12 GLU 42 HG3 0.00 -0.04 -0.00 -0.04 2.34 2.26 2fq2A12 LEU 43 H 0.00 0.70 0.16 -0.55 8.37 8.68 2fq2A12 LEU 43 HA 0.00 0.08 0.34 -0.75 4.35 4.02 2fq2A12 LEU 43 HB2 0.02 -0.17 -0.27 -0.04 1.64 1.18 2fq2A12 LEU 43 HB3 0.03 0.08 -0.04 -0.04 1.64 1.67 2fq2A12 LEU 43 HG -0.01 0.16 0.14 -0.04 1.64 1.89 2fq2A12 LEU 43 HD13 -0.06 -0.03 -0.17 -0.04 0.93 0.63 2fq2A12 LEU 43 HD23 0.09 -0.04 -0.25 -0.04 0.89 0.66 2fq2A12 ILE 44 H -0.05 0.45 -0.46 -0.55 8.25 7.65 2fq2A12 ILE 44 HA -0.12 -0.04 0.41 -0.75 4.18 3.68 2fq2A12 ILE 44 HB -0.09 0.12 0.08 -0.04 1.89 1.97 2fq2A12 ILE 44 HG12 -0.27 -0.11 -0.00 -0.04 1.49 1.07 2fq2A12 ILE 44 HG13 -0.16 0.06 0.06 -0.04 1.21 1.13 2fq2A12 ILE 44 HG23 -0.14 -0.02 -0.16 -0.04 0.93 0.57 2fq2A12 ILE 44 HD13 -0.15 -0.03 -0.11 -0.04 0.88 0.54 2fq2A12 MET 45 H -0.04 0.49 -0.14 -0.55 8.47 8.24 2fq2A12 MET 45 HA -0.03 -0.05 0.37 -0.75 4.52 4.05 2fq2A12 MET 45 HB2 -0.01 -0.07 0.14 -0.04 2.15 2.17 2fq2A12 MET 45 HB3 -0.02 0.32 0.31 -0.04 2.03 2.60 2fq2A12 MET 45 HG2 -0.01 0.18 -0.01 -0.04 2.63 2.75 2fq2A12 MET 45 HG3 -0.00 -0.08 -0.26 -0.04 2.56 2.18 2fq2A12 MET 45 HE3 0.00 -0.01 -0.04 -0.04 2.10 2.01 2fq2A12 ALA 46 H -0.02 0.39 -0.61 -0.55 8.40 7.62 2fq2A12 ALA 46 HA 0.01 0.07 0.51 -0.75 4.34 4.18 2fq2A12 ALA 46 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 2fq2A12 LEU 47 H -0.03 0.49 0.04 -0.55 8.37 8.32 2fq2A12 LEU 47 HA -0.04 0.03 0.39 -0.75 4.35 3.97 2fq2A12 LEU 47 HB2 -0.08 0.12 0.21 -0.04 1.64 1.85 2fq2A12 LEU 47 HB3 -0.08 -0.03 0.09 -0.04 1.64 1.57 2fq2A12 LEU 47 HG -0.10 0.04 -0.23 -0.04 1.64 1.31 2fq2A12 LEU 47 HD13 -0.11 -0.03 -0.07 -0.04 0.93 0.69 2fq2A12 LEU 47 HD23 -0.43 -0.02 -0.04 -0.04 0.89 0.36 2fq2A12 GLU 48 H -0.01 0.49 -0.15 -0.55 8.60 8.38 2fq2A12 GLU 48 HA 0.10 0.03 0.47 -0.75 4.29 4.14 2fq2A12 GLU 48 HB2 0.07 -0.10 -0.08 -0.04 2.09 1.94 2fq2A12 GLU 48 HB3 0.04 -0.06 0.02 -0.04 1.99 1.95 2fq2A12 GLU 48 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.22 2fq2A12 GLU 48 HG3 0.00 0.13 0.06 -0.04 2.34 2.50 2fq2A12 GLU 49 H 0.03 0.37 -0.24 -0.55 8.60 8.21 2fq2A12 GLU 49 HA 0.04 0.02 0.40 -0.75 4.29 4.00 2fq2A12 GLU 49 HB2 0.02 0.10 0.35 -0.04 2.09 2.53 2fq2A12 GLU 49 HB3 0.03 -0.03 0.03 -0.04 1.99 1.97 2fq2A12 GLU 49 HG2 0.02 -0.05 0.10 -0.04 2.34 2.38 2fq2A12 GLU 49 HG3 0.02 0.02 0.13 -0.04 2.34 2.47 2fq2A12 LYS 50 H 0.09 0.31 -0.61 -0.55 8.42 7.65 2fq2A12 LYS 50 HA 0.08 0.13 0.72 -0.75 4.32 4.49 2fq2A12 LYS 50 HB2 0.08 -0.01 0.05 -0.04 1.87 1.95 2fq2A12 LYS 50 HB3 0.16 0.09 0.14 -0.04 1.79 2.14 2fq2A12 LYS 50 HG2 0.23 -0.04 -0.14 -0.04 1.46 1.47 2fq2A12 LYS 50 HG3 0.09 0.01 0.05 -0.04 1.46 1.57 2fq2A12 LYS 50 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 2fq2A12 LYS 50 HD3 0.11 -0.07 -0.01 -0.04 1.68 1.67 2fq2A12 LYS 50 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 2fq2A12 LYS 50 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2fq2A12 PHE 51 H 0.28 0.31 0.05 -0.55 8.34 8.43 2fq2A12 PHE 51 HA -0.00 0.05 0.49 -0.75 4.62 4.40 2fq2A12 PHE 51 HB2 0.03 0.04 0.21 -0.04 3.15 3.39 2fq2A12 PHE 51 HB3 -0.01 -0.04 0.03 -0.04 3.06 2.99 2fq2A12 PHE 51 HD2 -0.06 0.00 -0.00 -0.04 7.28 7.17 2fq2A12 PHE 51 HE2 -0.07 0.00 0.01 -0.04 7.38 7.28 2fq2A12 PHE 51 HZ -0.03 -0.02 -0.04 -0.04 7.32 7.19 2fq2A12 ASN 52 H 0.13 0.20 -0.67 -0.55 8.53 7.64 2fq2A12 ASN 52 HA 0.05 0.06 0.25 -0.75 4.76 4.37 2fq2A12 ASN 52 HB2 0.02 0.03 -0.17 -0.04 2.88 2.72 2fq2A12 ASN 52 HB3 0.01 0.16 0.18 -0.04 2.79 3.10 2fq2A12 ASN 52 HD21 -0.00 0.01 0.08 -0.04 7.03 7.08 2fq2A12 ASN 52 HD22 0.00 -0.05 0.04 -0.04 7.74 7.69 2fq2A12 VAL 53 H 0.10 0.30 -0.05 -0.55 8.24 8.04 2fq2A12 VAL 53 HA 0.07 0.28 0.82 -0.75 4.13 4.55 2fq2A12 VAL 53 HB 0.13 -0.18 0.01 -0.04 2.12 2.05 2fq2A12 VAL 53 HG13 0.12 0.02 -0.02 -0.04 0.97 1.05 2fq2A12 VAL 53 HG23 0.21 0.05 -0.18 -0.04 0.95 0.99 2fq2A12 THR 54 H 0.07 0.13 -0.02 -0.55 8.28 7.92 2fq2A12 THR 54 HA 0.03 0.21 0.70 -0.75 4.39 4.57 2fq2A12 THR 54 HB 0.03 -0.02 0.14 -0.04 4.32 4.42 2fq2A12 THR 54 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 2fq2A12 ILE 55 H 0.03 0.17 -0.01 -0.55 8.25 7.89 2fq2A12 ILE 55 HA -0.01 0.20 0.90 -0.75 4.18 4.52 2fq2A12 ILE 55 HB -0.11 0.02 -0.04 -0.04 1.89 1.72 2fq2A12 ILE 55 HG12 0.20 0.09 -0.05 -0.04 1.49 1.69 2fq2A12 ILE 55 HG13 0.10 -0.08 -0.20 -0.04 1.21 0.98 2fq2A12 ILE 55 HG23 -0.11 -0.04 0.06 -0.04 0.93 0.81 2fq2A12 ILE 55 HD13 0.14 0.03 -0.05 -0.04 0.88 0.96 2fq2A12 SER 56 H -0.06 -0.13 0.13 -0.55 8.46 7.86 2fq2A12 SER 56 HA -0.07 0.12 0.39 -0.75 4.49 4.18 2fq2A12 SER 56 HB2 -0.03 0.20 0.19 -0.04 3.95 4.27 2fq2A12 SER 56 HB3 -0.02 -0.00 -0.32 -0.04 3.93 3.54 2fq2A12 ASP 57 H -0.03 0.28 0.13 -0.55 8.40 8.23 2fq2A12 ASP 57 HA -0.03 0.17 0.41 -0.75 4.63 4.42 2fq2A12 ASP 57 HB2 -0.02 -0.00 0.14 -0.04 2.71 2.79 2fq2A12 ASP 57 HB3 -0.02 0.07 0.01 -0.04 2.70 2.72 2fq2A12 GLN 58 H -0.06 -0.30 -0.42 -0.55 8.47 7.14 2fq2A12 GLN 58 HA -0.06 0.35 0.86 -0.75 4.36 4.75 2fq2A12 GLN 58 HB2 -0.04 -0.02 -0.01 -0.04 2.15 2.03 2fq2A12 GLN 58 HB3 -0.08 0.02 -0.12 -0.04 2.02 1.80 2fq2A12 GLN 58 HG2 -0.02 0.07 -0.05 -0.04 2.40 2.36 2fq2A12 GLN 58 HG3 -0.04 0.02 -0.03 -0.04 2.39 2.30 2fq2A12 GLN 58 HE21 -0.03 -0.18 -0.37 -0.04 6.97 6.35 2fq2A12 GLN 58 HE22 -0.02 0.09 -0.18 -0.04 7.69 7.54 2fq2A12 ASP 59 H -0.13 -0.18 -0.04 -0.55 8.40 7.51 2fq2A12 ASP 59 HA -0.37 0.05 0.38 -0.75 4.63 3.93 2fq2A12 ASP 59 HB2 -0.17 -0.17 -0.08 -0.04 2.71 2.25 2fq2A12 ASP 59 HB3 -0.18 0.15 -0.16 -0.04 2.70 2.46 2fq2A12 ALA 60 H -0.11 0.22 -0.67 -0.55 8.40 7.29 2fq2A12 ALA 60 HA -0.11 0.12 0.62 -0.75 4.34 4.21 2fq2A12 ALA 60 HB3 -0.06 0.07 0.02 -0.04 1.41 1.39 2fq2A12 LEU 61 H -0.11 0.47 -0.44 -0.55 8.37 7.75 2fq2A12 LEU 61 HA -0.04 0.08 0.62 -0.75 4.35 4.25 2fq2A12 LEU 61 HB2 -0.04 0.06 0.09 -0.04 1.64 1.70 2fq2A12 LEU 61 HB3 -0.03 0.01 0.17 -0.04 1.64 1.74 2fq2A12 LEU 61 HG -0.04 0.18 -0.59 -0.04 1.64 1.15 2fq2A12 LEU 61 HD13 -0.04 -0.05 -0.19 -0.04 0.93 0.61 2fq2A12 LEU 61 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 2fq2A12 LYS 62 H -0.13 -0.02 -0.08 -0.55 8.42 7.63 2fq2A12 LYS 62 HA -0.05 0.26 0.91 -0.75 4.32 4.68 2fq2A12 LYS 62 HB2 -0.21 -0.04 -0.05 -0.04 1.87 1.53 2fq2A12 LYS 62 HB3 -0.11 0.05 -0.15 -0.04 1.79 1.54 2fq2A12 LYS 62 HG2 -0.04 0.11 -0.02 -0.04 1.46 1.47 2fq2A12 LYS 62 HG3 -0.08 -0.05 -0.17 -0.04 1.46 1.12 2fq2A12 LYS 62 HD2 0.01 0.04 -0.06 -0.04 1.69 1.65 2fq2A12 LYS 62 HD3 -0.00 0.05 -0.05 -0.04 1.68 1.64 2fq2A12 LYS 62 HE2 -0.14 -0.16 -0.23 -0.04 2.99 2.42 2fq2A12 LYS 62 HE3 0.05 0.05 -0.06 -0.04 2.99 2.99 2fq2A12 ILE 63 H -0.25 0.21 0.08 -0.55 8.25 7.74 2fq2A12 ILE 63 HA -0.12 0.06 0.29 -0.75 4.18 3.66 2fq2A12 ILE 63 HB -0.40 0.11 0.05 -0.04 1.89 1.60 2fq2A12 ILE 63 HG12 -0.29 0.04 0.01 -0.04 1.49 1.21 2fq2A12 ILE 63 HG13 -0.22 0.01 0.01 -0.04 1.21 0.97 2fq2A12 ILE 63 HG23 -0.62 -0.00 -0.09 -0.04 0.93 0.17 2fq2A12 ILE 63 HD13 -0.70 0.06 0.09 -0.04 0.88 0.29 2fq2A12 ASN 64 H -0.11 0.01 -0.60 -0.55 8.53 7.28 2fq2A12 ASN 64 HA 0.26 -0.05 0.25 -0.75 4.76 4.46 2fq2A12 ASN 64 HB2 0.08 -0.31 0.12 -0.04 2.88 2.72 2fq2A12 ASN 64 HB3 0.00 0.08 -0.06 -0.04 2.79 2.76 2fq2A12 ASN 64 HD21 0.01 0.10 -0.08 -0.04 7.03 7.02 2fq2A12 ASN 64 HD22 0.03 -0.11 -0.03 -0.04 7.74 7.59 2fq2A12 THR 65 H 0.02 0.31 -0.52 -0.55 8.28 7.54 2fq2A12 THR 65 HA 0.05 0.15 0.64 -0.75 4.39 4.47 2fq2A12 THR 65 HB 0.02 0.05 -0.01 -0.04 4.32 4.33 2fq2A12 THR 65 HG23 0.02 0.08 -0.09 -0.04 1.22 1.18 2fq2A12 VAL 66 H 0.02 0.18 0.05 -0.55 8.24 7.93 2fq2A12 VAL 66 HA -0.01 0.06 0.30 -0.75 4.13 3.72 2fq2A12 VAL 66 HB -0.01 0.04 0.07 -0.04 2.12 2.17 2fq2A12 VAL 66 HG13 -0.02 0.01 -0.03 -0.04 0.97 0.89 2fq2A12 VAL 66 HG23 -0.10 0.00 0.07 -0.04 0.95 0.88 2fq2A12 GLN 67 H 0.01 0.03 -0.59 -0.55 8.47 7.38 2fq2A12 GLN 67 HA 0.02 0.13 0.46 -0.75 4.36 4.21 2fq2A12 GLN 67 HB2 0.01 0.06 0.05 -0.04 2.15 2.23 2fq2A12 GLN 67 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 2fq2A12 GLN 67 HG2 0.01 0.05 -0.04 -0.04 2.40 2.39 2fq2A12 GLN 67 HG3 0.02 0.02 -0.31 -0.04 2.39 2.08 2fq2A12 GLN 67 HE21 0.02 -0.06 -0.09 -0.04 6.97 6.80 2fq2A12 GLN 67 HE22 0.02 0.05 -0.01 -0.04 7.69 7.71 2fq2A12 ASP 68 H 0.02 0.10 -0.01 -0.55 8.40 7.96 2fq2A12 ASP 68 HA 0.03 0.08 0.38 -0.75 4.63 4.36 2fq2A12 ASP 68 HB2 0.00 0.12 0.21 -0.04 2.71 3.00 2fq2A12 ASP 68 HB3 0.00 -0.10 0.04 -0.04 2.70 2.60 2fq2A12 ALA 69 H 0.02 0.68 -0.36 -0.55 8.40 8.20 2fq2A12 ALA 69 HA 0.10 -0.03 0.28 -0.75 4.34 3.93 2fq2A12 ALA 69 HB3 -0.00 0.06 -0.02 -0.04 1.41 1.40 2fq2A12 ILE 70 H 0.03 0.56 -0.03 -0.55 8.25 8.26 2fq2A12 ILE 70 HA 0.02 -0.15 0.49 -0.75 4.18 3.79 2fq2A12 ILE 70 HB 0.03 0.04 0.16 -0.04 1.89 2.08 2fq2A12 ILE 70 HG12 0.03 0.25 0.31 -0.04 1.49 2.04 2fq2A12 ILE 70 HG13 0.03 0.04 -0.10 -0.04 1.21 1.14 2fq2A12 ILE 70 HG23 0.04 -0.03 0.17 -0.04 0.93 1.06 2fq2A12 ILE 70 HD13 0.03 -0.01 0.04 -0.04 0.88 0.89 2fq2A12 ASP 71 H 0.05 0.32 -0.56 -0.55 8.40 7.66 2fq2A12 ASP 71 HA 0.02 0.11 0.56 -0.75 4.63 4.57 2fq2A12 ASP 71 HB2 0.03 0.13 0.07 -0.04 2.71 2.91 2fq2A12 ASP 71 HB3 0.05 0.03 0.02 -0.04 2.70 2.76 2fq2A12 TYR 72 H 0.13 0.37 -0.29 -0.55 8.29 7.96 2fq2A12 TYR 72 HA -0.00 0.10 0.56 -0.75 4.56 4.46 2fq2A12 TYR 72 HB2 -0.03 -0.08 0.05 -0.04 3.06 2.95 2fq2A12 TYR 72 HB3 -0.04 0.21 0.22 -0.04 2.98 3.33 2fq2A12 TYR 72 HD2 -0.06 0.06 0.03 -0.04 7.15 7.13 2fq2A12 TYR 72 HE2 -0.12 -0.03 -0.06 -0.04 6.85 6.60 2fq2A12 ILE 73 H -0.20 0.34 -0.10 -0.55 8.25 7.74 2fq2A12 ILE 73 HA -0.58 0.05 0.64 -0.75 4.18 3.54 2fq2A12 ILE 73 HB 0.03 0.03 0.04 -0.04 1.89 1.95 2fq2A12 ILE 73 HG12 -0.04 -0.27 0.06 -0.04 1.49 1.19 2fq2A12 ILE 73 HG13 -0.06 0.17 0.15 -0.04 1.21 1.43 2fq2A12 ILE 73 HG23 -0.52 0.02 0.02 -0.04 0.93 0.41 2fq2A12 ILE 73 HD13 0.07 0.03 -0.31 -0.04 0.88 0.63 2fq2A12 GLU 74 H -0.06 0.18 -0.22 -0.55 8.60 7.96 2fq2A12 GLU 74 HA -0.01 0.21 0.52 -0.75 4.29 4.26 2fq2A12 GLU 74 HB2 0.00 0.00 0.19 -0.04 2.09 2.24 2fq2A12 GLU 74 HB3 0.00 0.00 0.01 -0.04 1.99 1.96 2fq2A12 GLU 74 HG2 0.01 -0.09 -0.03 -0.04 2.34 2.19 2fq2A12 GLU 74 HG3 0.01 0.06 0.10 -0.04 2.34 2.47 2fq2A12 LYS 75 H -0.02 0.13 -0.35 -0.55 8.42 7.62 2fq2A12 LYS 75 HA 0.00 0.09 0.49 -0.75 4.32 4.15 2fq2A12 LYS 75 HB2 0.02 -0.07 0.06 -0.04 1.87 1.84 2fq2A12 LYS 75 HB3 0.02 0.10 0.17 -0.04 1.79 2.03 2fq2A12 LYS 75 HG2 0.06 -0.07 0.10 -0.04 1.46 1.51 2fq2A12 LYS 75 HG3 0.01 -0.05 0.10 -0.04 1.46 1.48 2fq2A12 LYS 75 HD2 0.07 -0.04 -0.13 -0.04 1.69 1.54 2fq2A12 LYS 75 HD3 0.03 0.04 -0.39 -0.04 1.68 1.32 2fq2A12 LYS 75 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 2fq2A12 LYS 75 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.95 2fq2A12 ASN 76 H -0.05 0.07 -0.39 -0.55 8.53 7.62 2fq2A12 ASN 76 HA 0.01 0.12 0.71 -0.75 4.76 4.84 2fq2A12 ASN 76 HB2 0.05 -0.08 0.05 -0.04 2.88 2.86 2fq2A12 ASN 76 HB3 -0.06 0.24 0.25 -0.04 2.79 3.18 2fq2A12 ASN 76 HD21 -0.05 -0.05 0.08 -0.04 7.03 6.98 2fq2A12 ASN 76 HD22 0.13 0.02 -0.09 -0.04 7.74 7.76 2fq2A12 ASN 77 H -0.03 0.01 0.11 -0.55 8.53 8.07 2fq2A12 ASN 77 HA -0.05 0.05 0.53 -0.75 4.76 4.53 2fq2A12 ASN 77 HB2 -0.04 0.00 0.14 -0.04 2.88 2.94 2fq2A12 ASN 77 HB3 0.21 0.02 0.25 -0.04 2.79 3.23 2fq2A12 ASN 77 HD21 0.09 0.23 -0.23 -0.04 7.03 7.08 2fq2A12 ASN 77 HD22 -0.05 0.17 -0.21 -0.04 7.74 7.61 2fq2A12 LYS 78 H -0.10 0.06 0.13 -0.55 8.42 7.95 2fq2A12 LYS 78 HA -0.04 0.23 0.72 -0.75 4.32 4.48 2fq2A12 LYS 78 HB2 -0.03 -0.05 0.18 -0.04 1.87 1.93 2fq2A12 LYS 78 HB3 -0.03 0.16 -0.11 -0.04 1.79 1.78 2fq2A12 LYS 78 HG2 -0.04 0.04 -0.02 -0.04 1.46 1.39 2fq2A12 LYS 78 HG3 -0.05 -0.05 -0.07 -0.04 1.46 1.24 2fq2A12 LYS 78 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.64 2fq2A12 LYS 78 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2fq2A12 LYS 78 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2fq2A12 LYS 78 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2fq2A12 GLN 79 H -0.16 0.06 -0.05 -0.55 8.47 7.77 2fq2A12 GLN 79 HA -0.07 0.24 0.56 -0.75 4.36 4.33 2fq2A12 GLN 79 HB2 -0.10 0.02 0.06 -0.04 2.15 2.09 2fq2A12 GLN 79 HB3 -0.09 0.09 -0.16 -0.04 2.02 1.82 2fq2A12 GLN 79 HG2 -0.15 0.06 -0.01 -0.04 2.40 2.27 2fq2A12 GLN 79 HG3 -0.24 -0.14 0.05 -0.04 2.39 2.02 2fq2A12 GLN 79 HE21 -0.69 -0.02 0.06 -0.04 6.97 6.27 2fq2A12 GLN 79 HE22 -0.55 0.00 0.02 -0.04 7.69 7.12