============================================================================= 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 7 1.000 -3.250 1.349 -3.562 -99.200 -91.000 HIS 13 0.900 9.990 6.544 6.924 -99.200 -91.000 TYR 30 0.840 -9.601 -3.451 4.043 -99.200 -91.000 TYR 47 0.840 -9.036 -4.080 -2.946 -99.200 -91.000 TYR 69 0.840 4.801 5.984 3.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9oA8 ASN 1 HA -0.02 -0.06 0.10 -0.75 4.76 4.03 2g9oA8 ASN 1 HB2 -0.02 0.06 0.05 -0.04 2.88 2.92 2g9oA8 ASN 1 HB3 -0.02 -0.14 0.13 -0.04 2.79 2.72 2g9oA8 ASN 1 HD21 -0.01 0.01 0.03 -0.04 7.03 7.01 2g9oA8 ASN 1 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70 2g9oA8 ASP 2 H -0.03 0.01 0.05 -0.55 8.40 7.89 2g9oA8 ASP 2 HA -0.08 0.04 0.55 -0.75 4.63 4.38 2g9oA8 ASP 2 HB2 -0.03 -0.03 -0.00 -0.04 2.71 2.60 2g9oA8 ASP 2 HB3 -0.07 0.03 -0.11 -0.04 2.70 2.51 2g9oA8 SER 3 H -0.29 0.45 0.39 -0.55 8.46 8.46 2g9oA8 SER 3 HA -0.22 0.15 0.77 -0.75 4.49 4.43 2g9oA8 SER 3 HB2 -0.41 0.29 0.14 -0.04 3.95 3.93 2g9oA8 SER 3 HB3 -1.41 -0.01 0.09 -0.04 3.93 2.56 2g9oA8 THR 4 H -0.20 0.25 0.22 -0.55 8.28 8.01 2g9oA8 THR 4 HA 0.12 0.20 0.92 -0.75 4.39 4.87 2g9oA8 THR 4 HB -0.02 -0.01 -0.14 -0.04 4.32 4.10 2g9oA8 THR 4 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 2g9oA8 ALA 5 H 0.22 0.73 0.42 -0.55 8.40 9.22 2g9oA8 ALA 5 HA -0.05 0.11 0.55 -0.75 4.34 4.20 2g9oA8 ALA 5 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 2g9oA8 THR 6 H -0.40 0.21 0.24 -0.55 8.28 7.79 2g9oA8 THR 6 HA -0.05 0.29 1.15 -0.75 4.39 5.03 2g9oA8 THR 6 HB -0.14 0.18 0.21 -0.04 4.32 4.53 2g9oA8 THR 6 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.02 2g9oA8 PHE 7 H 0.11 0.68 0.43 -0.55 8.34 9.01 2g9oA8 PHE 7 HA -0.01 0.20 1.09 -0.75 4.62 5.15 2g9oA8 PHE 7 HB2 -0.00 -0.03 0.00 -0.04 3.15 3.07 2g9oA8 PHE 7 HB3 -0.01 0.08 0.04 -0.04 3.06 3.13 2g9oA8 PHE 7 HD2 0.00 0.09 -0.16 -0.04 7.28 7.17 2g9oA8 PHE 7 HE2 -0.01 0.05 -0.19 -0.04 7.38 7.19 2g9oA8 PHE 7 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.16 2g9oA8 ILE 8 H 0.10 0.80 0.43 -0.55 8.25 9.02 2g9oA8 ILE 8 HA 0.01 0.18 1.03 -0.75 4.18 4.64 2g9oA8 ILE 8 HB -0.00 -0.04 -0.20 -0.04 1.89 1.61 2g9oA8 ILE 8 HG12 -0.02 0.01 -0.14 -0.04 1.49 1.30 2g9oA8 ILE 8 HG13 -0.02 0.11 -0.03 -0.04 1.21 1.23 2g9oA8 ILE 8 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.76 2g9oA8 ILE 8 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.72 2g9oA8 ILE 9 H -0.07 0.75 0.33 -0.55 8.25 8.71 2g9oA8 ILE 9 HA -0.11 0.32 0.73 -0.75 4.18 4.36 2g9oA8 ILE 9 HB -0.32 0.02 0.15 -0.04 1.89 1.69 2g9oA8 ILE 9 HG12 -0.44 0.01 -0.19 -0.04 1.49 0.83 2g9oA8 ILE 9 HG13 -0.18 0.02 -0.30 -0.04 1.21 0.72 2g9oA8 ILE 9 HG23 -0.90 -0.08 -0.32 -0.04 0.93 -0.41 2g9oA8 ILE 9 HD13 -0.04 0.01 -0.28 -0.04 0.88 0.53 2g9oA8 ASP 10 H -0.05 0.73 0.20 -0.55 8.40 8.73 2g9oA8 ASP 10 HA -0.03 0.11 0.58 -0.75 4.63 4.53 2g9oA8 ASP 10 HB2 -0.02 0.01 0.11 -0.04 2.71 2.77 2g9oA8 ASP 10 HB3 -0.01 0.03 0.19 -0.04 2.70 2.87 2g9oA8 GLY 11 H -0.11 0.10 -0.70 -0.55 8.43 7.17 2g9oA8 GLY 11 HA2 0.04 0.18 0.52 -0.51 4.01 4.23 2g9oA8 GLY 11 HA3 0.07 0.21 0.28 -0.51 4.01 4.06 2g9oA8 MET 12 H -0.06 0.22 0.06 -0.55 8.47 8.14 2g9oA8 MET 12 HA 0.07 0.08 0.47 -0.75 4.52 4.38 2g9oA8 MET 12 HB2 -0.34 0.01 0.10 -0.04 2.15 1.87 2g9oA8 MET 12 HB3 -0.08 0.06 0.20 -0.04 2.03 2.17 2g9oA8 MET 12 HG2 -0.03 -0.03 -0.02 -0.04 2.63 2.51 2g9oA8 MET 12 HG3 -0.17 0.04 -0.09 -0.04 2.56 2.30 2g9oA8 MET 12 HE3 -0.02 0.04 -0.14 -0.04 2.10 1.95 2g9oA8 HIS 13 H 0.26 0.19 0.15 -0.55 8.41 8.47 2g9oA8 HIS 13 HA 0.05 0.14 0.17 -0.75 4.63 4.24 2g9oA8 HIS 13 HB2 0.07 -0.08 0.01 -0.04 3.26 3.22 2g9oA8 HIS 13 HB3 0.05 0.03 0.15 -0.04 3.20 3.38 2g9oA8 HIS 13 HD2 0.22 0.11 0.13 -0.04 6.97 7.39 2g9oA8 HIS 13 HE1 -0.03 0.06 0.01 -0.04 7.75 7.76 2g9oA8 CYS 14 H 0.07 0.14 -0.76 -0.55 8.50 7.40 2g9oA8 CYS 14 HA 0.03 0.17 0.25 -0.75 4.58 4.28 2g9oA8 CYS 14 HB2 0.05 0.07 -0.25 -0.04 2.97 2.79 2g9oA8 CYS 14 HB3 0.05 0.08 0.27 -0.04 2.97 3.33 2g9oA8 LYS 15 H 0.03 0.22 0.20 -0.55 8.42 8.31 2g9oA8 LYS 15 HA 0.02 0.10 0.39 -0.75 4.32 4.07 2g9oA8 LYS 15 HB2 0.02 -0.00 0.19 -0.04 1.87 2.04 2g9oA8 LYS 15 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 2g9oA8 LYS 15 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 2g9oA8 LYS 15 HG3 0.01 0.01 0.09 -0.04 1.46 1.54 2g9oA8 LYS 15 HD2 0.01 0.05 0.06 -0.04 1.69 1.77 2g9oA8 LYS 15 HD3 0.02 -0.08 0.13 -0.04 1.68 1.71 2g9oA8 LYS 15 HE2 0.01 -0.10 0.03 -0.04 2.99 2.89 2g9oA8 LYS 15 HE3 0.01 0.07 -0.10 -0.04 2.99 2.92 2g9oA8 SER 16 H 0.04 0.17 -0.18 -0.55 8.46 7.94 2g9oA8 SER 16 HA 0.02 0.08 0.53 -0.75 4.49 4.36 2g9oA8 SER 16 HB2 0.06 0.07 -0.03 -0.04 3.95 4.01 2g9oA8 SER 16 HB3 0.03 0.02 0.04 -0.04 3.93 3.98 2g9oA8 CYS 17 H 0.03 0.27 -0.53 -0.55 8.50 7.72 2g9oA8 CYS 17 HA -0.07 0.10 0.59 -0.75 4.58 4.45 2g9oA8 CYS 17 HB2 0.02 -0.07 -0.04 -0.04 2.97 2.84 2g9oA8 CYS 17 HB3 0.06 0.02 -0.06 -0.04 2.97 2.94 2g9oA8 VAL 18 H 0.01 0.58 -0.11 -0.55 8.24 8.17 2g9oA8 VAL 18 HA 0.02 -0.02 0.28 -0.75 4.13 3.65 2g9oA8 VAL 18 HB 0.01 0.20 0.14 -0.04 2.12 2.44 2g9oA8 VAL 18 HG13 0.01 -0.04 -0.13 -0.04 0.97 0.77 2g9oA8 VAL 18 HG23 0.01 0.06 -0.09 -0.04 0.95 0.89 2g9oA8 SER 19 H 0.01 0.39 -0.27 -0.55 8.46 8.05 2g9oA8 SER 19 HA 0.01 -0.01 0.31 -0.75 4.49 4.05 2g9oA8 SER 19 HB2 0.01 0.04 0.12 -0.04 3.95 4.07 2g9oA8 SER 19 HB3 -0.00 0.17 0.09 -0.04 3.93 4.14 2g9oA8 ASN 20 H -0.01 0.35 -0.24 -0.55 8.53 8.08 2g9oA8 ASN 20 HA -0.02 0.04 0.49 -0.75 4.76 4.50 2g9oA8 ASN 20 HB2 -0.04 0.10 0.14 -0.04 2.88 3.03 2g9oA8 ASN 20 HB3 -0.07 -0.00 0.02 -0.04 2.79 2.70 2g9oA8 ASN 20 HD21 -0.15 -0.09 -0.00 -0.04 7.03 6.74 2g9oA8 ASN 20 HD22 -0.06 -0.03 -0.10 -0.04 7.74 7.51 2g9oA8 ILE 21 H 0.02 0.60 -0.15 -0.55 8.25 8.17 2g9oA8 ILE 21 HA 0.03 0.06 0.33 -0.75 4.18 3.84 2g9oA8 ILE 21 HB 0.03 0.03 0.01 -0.04 1.89 1.92 2g9oA8 ILE 21 HG12 0.12 0.03 -0.09 -0.04 1.49 1.51 2g9oA8 ILE 21 HG13 0.05 0.01 -0.31 -0.04 1.21 0.92 2g9oA8 ILE 21 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 2g9oA8 ILE 21 HD13 0.07 -0.03 -0.18 -0.04 0.88 0.69 2g9oA8 GLU 22 H 0.01 0.59 -0.09 -0.55 8.60 8.57 2g9oA8 GLU 22 HA 0.02 -0.05 0.36 -0.75 4.29 3.86 2g9oA8 GLU 22 HB2 0.01 0.15 0.12 -0.04 2.09 2.33 2g9oA8 GLU 22 HB3 0.01 0.01 -0.00 -0.04 1.99 1.96 2g9oA8 GLU 22 HG2 0.02 -0.11 -0.02 -0.04 2.34 2.19 2g9oA8 GLU 22 HG3 0.02 0.09 -0.07 -0.04 2.34 2.34 2g9oA8 SER 23 H -0.00 0.46 -0.27 -0.55 8.46 8.11 2g9oA8 SER 23 HA -0.01 0.03 0.25 -0.75 4.49 4.02 2g9oA8 SER 23 HB2 -0.02 0.05 0.15 -0.04 3.95 4.09 2g9oA8 SER 23 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.82 2g9oA8 THR 24 H -0.02 0.73 0.01 -0.55 8.28 8.46 2g9oA8 THR 24 HA -0.03 0.05 0.43 -0.75 4.39 4.08 2g9oA8 THR 24 HB -0.03 0.01 0.05 -0.04 4.32 4.31 2g9oA8 THR 24 HG23 -0.05 -0.01 -0.12 -0.04 1.22 1.00 2g9oA8 LEU 25 H -0.01 0.47 -0.21 -0.55 8.37 8.07 2g9oA8 LEU 25 HA -0.02 0.06 0.72 -0.75 4.35 4.36 2g9oA8 LEU 25 HB2 0.01 0.14 0.06 -0.04 1.64 1.80 2g9oA8 LEU 25 HB3 0.00 -0.10 -0.06 -0.04 1.64 1.44 2g9oA8 LEU 25 HG -0.02 0.12 -0.05 -0.04 1.64 1.65 2g9oA8 LEU 25 HD13 -0.09 -0.05 -0.14 -0.04 0.93 0.62 2g9oA8 LEU 25 HD23 -0.07 -0.01 -0.28 -0.04 0.89 0.49 2g9oA8 SER 26 H 0.00 0.62 -0.12 -0.55 8.46 8.42 2g9oA8 SER 26 HA 0.02 -0.02 0.12 -0.75 4.49 3.86 2g9oA8 SER 26 HB2 0.02 -0.02 0.11 -0.04 3.95 4.01 2g9oA8 SER 26 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 2g9oA8 ALA 27 H -0.02 0.19 -1.23 -0.55 8.40 6.79 2g9oA8 ALA 27 HA -0.03 0.12 0.74 -0.75 4.34 4.41 2g9oA8 ALA 27 HB3 -0.03 0.03 0.01 -0.04 1.41 1.36 2g9oA8 LEU 28 H -0.04 0.45 0.10 -0.55 8.37 8.34 2g9oA8 LEU 28 HA -0.22 0.07 0.42 -0.75 4.35 3.88 2g9oA8 LEU 28 HB2 -0.02 -0.03 0.16 -0.04 1.64 1.71 2g9oA8 LEU 28 HB3 -0.62 -0.08 -0.02 -0.04 1.64 0.87 2g9oA8 LEU 28 HG -0.06 0.21 0.18 -0.04 1.64 1.93 2g9oA8 LEU 28 HD13 0.08 -0.03 0.03 -0.04 0.93 0.97 2g9oA8 LEU 28 HD23 -0.14 -0.01 0.00 -0.04 0.89 0.71 2g9oA8 GLN 29 H -0.35 0.18 0.17 -0.55 8.47 7.92 2g9oA8 GLN 29 HA -0.10 0.14 0.26 -0.75 4.36 3.91 2g9oA8 GLN 29 HB2 -0.15 0.04 0.17 -0.04 2.15 2.17 2g9oA8 GLN 29 HB3 -0.19 -0.02 0.14 -0.04 2.02 1.91 2g9oA8 GLN 29 HG2 -0.04 0.02 0.15 -0.04 2.40 2.49 2g9oA8 GLN 29 HG3 -0.05 0.03 0.07 -0.04 2.39 2.39 2g9oA8 GLN 29 HE21 -0.01 0.01 0.09 -0.04 6.97 7.02 2g9oA8 GLN 29 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 2g9oA8 TYR 30 H -0.13 0.35 -0.60 -0.55 8.29 7.35 2g9oA8 TYR 30 HA 0.05 0.12 0.36 -0.75 4.56 4.33 2g9oA8 TYR 30 HB2 0.10 -0.08 0.00 -0.04 3.06 3.05 2g9oA8 TYR 30 HB3 0.04 0.14 0.04 -0.04 2.98 3.17 2g9oA8 TYR 30 HD2 0.01 0.08 -0.30 -0.04 7.15 6.90 2g9oA8 TYR 30 HE2 -0.06 0.01 -0.14 -0.04 6.85 6.62 2g9oA8 VAL 31 H 0.13 0.58 0.21 -0.55 8.24 8.62 2g9oA8 VAL 31 HA 0.27 -0.05 0.98 -0.75 4.13 4.57 2g9oA8 VAL 31 HB 0.25 -0.09 -0.00 -0.04 2.12 2.25 2g9oA8 VAL 31 HG13 0.07 0.09 -0.02 -0.04 0.97 1.06 2g9oA8 VAL 31 HG23 0.15 -0.06 -0.06 -0.04 0.95 0.94 2g9oA8 SER 32 H 0.12 0.43 0.50 -0.55 8.46 8.97 2g9oA8 SER 32 HA 0.05 0.20 0.85 -0.75 4.49 4.84 2g9oA8 SER 32 HB2 0.05 -0.04 -0.06 -0.04 3.95 3.87 2g9oA8 SER 32 HB3 0.04 -0.01 -0.04 -0.04 3.93 3.88 2g9oA8 SER 33 H 0.09 0.42 0.33 -0.55 8.46 8.75 2g9oA8 SER 33 HA 0.04 0.10 0.43 -0.75 4.49 4.31 2g9oA8 SER 33 HB2 0.04 -0.06 -0.20 -0.04 3.95 3.68 2g9oA8 SER 33 HB3 0.04 -0.05 0.06 -0.04 3.93 3.94 2g9oA8 ILE 34 H 0.04 0.34 0.25 -0.55 8.25 8.33 2g9oA8 ILE 34 HA 0.07 0.14 0.78 -0.75 4.18 4.42 2g9oA8 ILE 34 HB 0.06 0.09 -0.16 -0.04 1.89 1.83 2g9oA8 ILE 34 HG12 0.04 -0.11 -0.23 -0.04 1.49 1.16 2g9oA8 ILE 34 HG13 0.07 0.10 -0.04 -0.04 1.21 1.30 2g9oA8 ILE 34 HG23 0.03 0.01 -0.13 -0.04 0.93 0.81 2g9oA8 ILE 34 HD13 0.04 -0.00 -0.17 -0.04 0.88 0.71 2g9oA8 VAL 35 H 0.06 0.81 0.35 -0.55 8.24 8.91 2g9oA8 VAL 35 HA 0.03 0.04 0.41 -0.75 4.13 3.86 2g9oA8 VAL 35 HB 0.03 -0.03 0.11 -0.04 2.12 2.19 2g9oA8 VAL 35 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 2g9oA8 VAL 35 HG23 0.02 0.02 0.05 -0.04 0.95 1.01 2g9oA8 VAL 36 H 0.03 0.19 0.11 -0.55 8.24 8.01 2g9oA8 VAL 36 HA 0.03 0.10 1.01 -0.75 4.13 4.52 2g9oA8 VAL 36 HB 0.02 -0.00 0.05 -0.04 2.12 2.15 2g9oA8 VAL 36 HG13 0.02 0.02 -0.29 -0.04 0.97 0.67 2g9oA8 VAL 36 HG23 0.03 0.01 -0.13 -0.04 0.95 0.83 2g9oA8 SER 37 H 0.02 0.61 0.29 -0.55 8.46 8.83 2g9oA8 SER 37 HA 0.01 0.07 0.62 -0.75 4.49 4.44 2g9oA8 SER 37 HB2 0.01 0.13 0.21 -0.04 3.95 4.26 2g9oA8 SER 37 HB3 0.01 -0.17 0.12 -0.04 3.93 3.85 2g9oA8 LEU 38 H 0.01 0.39 0.17 -0.55 8.37 8.40 2g9oA8 LEU 38 HA 0.01 0.03 0.19 -0.75 4.35 3.83 2g9oA8 LEU 38 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 2g9oA8 LEU 38 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 2g9oA8 LEU 38 HG 0.01 0.01 0.03 -0.04 1.64 1.65 2g9oA8 LEU 38 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 2g9oA8 LEU 38 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2g9oA8 GLU 39 H 0.01 -0.01 -0.26 -0.55 8.60 7.79 2g9oA8 GLU 39 HA 0.01 0.07 0.49 -0.75 4.29 4.09 2g9oA8 GLU 39 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 2g9oA8 GLU 39 HB3 0.00 -0.07 0.08 -0.04 1.99 1.97 2g9oA8 GLU 39 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 2g9oA8 GLU 39 HG3 0.00 -0.00 0.01 -0.04 2.34 2.32 2g9oA8 ASN 40 H 0.00 -0.01 -0.15 -0.55 8.53 7.83 2g9oA8 ASN 40 HA -0.00 0.07 0.26 -0.75 4.76 4.34 2g9oA8 ASN 40 HB2 0.00 0.03 0.10 -0.04 2.88 2.97 2g9oA8 ASN 40 HB3 -0.00 -0.10 0.14 -0.04 2.79 2.78 2g9oA8 ASN 40 HD21 0.00 0.04 -0.14 -0.04 7.03 6.89 2g9oA8 ASN 40 HD22 0.00 0.02 -0.04 -0.04 7.74 7.69 2g9oA8 ARG 41 H -0.01 0.09 0.10 -0.55 8.46 8.09 2g9oA8 ARG 41 HA -0.03 0.20 0.80 -0.75 4.34 4.55 2g9oA8 ARG 41 HB2 -0.07 0.09 0.35 -0.04 1.90 2.23 2g9oA8 ARG 41 HB3 -0.03 0.05 0.12 -0.04 1.80 1.91 2g9oA8 ARG 41 HG2 -0.02 -0.08 0.00 -0.04 1.67 1.53 2g9oA8 ARG 41 HG3 -0.04 0.10 0.01 -0.04 1.67 1.70 2g9oA8 ARG 41 HD2 -0.01 0.05 0.03 -0.04 3.22 3.25 2g9oA8 ARG 41 HD3 -0.01 -0.06 0.05 -0.04 3.22 3.15 2g9oA8 SER 42 H -0.00 0.27 -0.19 -0.55 8.46 7.99 2g9oA8 SER 42 HA 0.02 0.21 1.03 -0.75 4.49 4.99 2g9oA8 SER 42 HB2 0.02 0.05 -0.01 -0.04 3.95 3.97 2g9oA8 SER 42 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 2g9oA8 ALA 43 H 0.09 0.72 0.39 -0.55 8.40 9.05 2g9oA8 ALA 43 HA 0.06 0.08 0.96 -0.75 4.34 4.69 2g9oA8 ALA 43 HB3 0.09 0.01 -0.12 -0.04 1.41 1.35 2g9oA8 ILE 44 H 0.07 0.78 0.39 -0.55 8.25 8.95 2g9oA8 ILE 44 HA 0.09 0.16 1.01 -0.75 4.18 4.68 2g9oA8 ILE 44 HB 0.04 0.02 0.22 -0.04 1.89 2.14 2g9oA8 ILE 44 HG12 0.01 0.02 -0.03 -0.04 1.49 1.45 2g9oA8 ILE 44 HG13 0.03 -0.09 -0.11 -0.04 1.21 1.00 2g9oA8 ILE 44 HG23 0.04 0.01 -0.09 -0.04 0.93 0.84 2g9oA8 ILE 44 HD13 0.01 0.00 -0.04 -0.04 0.88 0.82 2g9oA8 VAL 45 H 0.19 0.78 0.41 -0.55 8.24 9.07 2g9oA8 VAL 45 HA 0.13 0.11 0.94 -0.75 4.13 4.56 2g9oA8 VAL 45 HB 0.35 -0.05 0.02 -0.04 2.12 2.40 2g9oA8 VAL 45 HG13 0.10 0.01 -0.08 -0.04 0.97 0.96 2g9oA8 VAL 45 HG23 0.16 0.01 -0.28 -0.04 0.95 0.80 2g9oA8 VAL 46 H 0.14 0.80 0.27 -0.55 8.24 8.90 2g9oA8 VAL 46 HA 0.11 0.24 0.94 -0.75 4.13 4.66 2g9oA8 VAL 46 HB 0.07 -0.12 -0.00 -0.04 2.12 2.03 2g9oA8 VAL 46 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 2g9oA8 VAL 46 HG23 0.05 -0.00 -0.31 -0.04 0.95 0.65 2g9oA8 TYR 47 H -0.06 0.50 0.04 -0.55 8.29 8.22 2g9oA8 TYR 47 HA 0.07 -0.04 1.09 -0.75 4.56 4.92 2g9oA8 TYR 47 HB2 0.03 0.17 -0.14 -0.04 3.06 3.07 2g9oA8 TYR 47 HB3 0.05 -0.03 -0.27 -0.04 2.98 2.69 2g9oA8 TYR 47 HD2 -0.03 0.06 -0.33 -0.04 7.15 6.81 2g9oA8 TYR 47 HE2 -0.00 -0.00 -0.29 -0.04 6.85 6.52 2g9oA8 ASN 48 H 0.19 0.83 0.28 -0.55 8.53 9.29 2g9oA8 ASN 48 HA -0.03 0.03 0.41 -0.75 4.76 4.42 2g9oA8 ASN 48 HB2 0.06 -0.04 0.01 -0.04 2.88 2.87 2g9oA8 ASN 48 HB3 0.09 0.05 0.18 -0.04 2.79 3.07 2g9oA8 ASN 48 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.86 2g9oA8 ASN 48 HD22 0.00 0.02 -0.08 -0.04 7.74 7.65 2g9oA8 ALA 49 H -0.17 0.37 0.36 -0.55 8.40 8.41 2g9oA8 ALA 49 HA 0.01 0.12 0.50 -0.75 4.34 4.22 2g9oA8 ALA 49 HB3 0.15 0.01 -0.20 -0.04 1.41 1.33 2g9oA8 SER 50 H 0.03 0.08 -0.03 -0.55 8.46 7.99 2g9oA8 SER 50 HA -0.03 0.07 0.39 -0.75 4.49 4.16 2g9oA8 SER 50 HB2 -0.02 -0.06 -0.05 -0.04 3.95 3.79 2g9oA8 SER 50 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2g9oA8 SER 51 H 0.01 0.16 0.09 -0.55 8.46 8.18 2g9oA8 SER 51 HA 0.02 0.12 0.46 -0.75 4.49 4.34 2g9oA8 SER 51 HB2 0.01 0.03 0.19 -0.04 3.95 4.14 2g9oA8 SER 51 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 2g9oA8 VAL 52 H 0.05 0.81 -0.05 -0.55 8.24 8.50 2g9oA8 VAL 52 HA 0.01 0.05 0.45 -0.75 4.13 3.88 2g9oA8 VAL 52 HB 0.01 0.14 -0.18 -0.04 2.12 2.04 2g9oA8 VAL 52 HG13 0.06 -0.03 -0.30 -0.04 0.97 0.65 2g9oA8 VAL 52 HG23 -0.07 0.03 0.01 -0.04 0.95 0.87 2g9oA8 THR 53 H -0.01 0.13 0.12 -0.55 8.28 7.97 2g9oA8 THR 53 HA 0.03 0.24 0.60 -0.75 4.39 4.50 2g9oA8 THR 53 HB 0.01 0.10 0.08 -0.04 4.32 4.48 2g9oA8 THR 53 HG23 -0.01 0.00 0.05 -0.04 1.22 1.21 2g9oA8 PRO 54 HA -0.05 0.09 0.44 -0.51 4.44 4.41 2g9oA8 PRO 54 HB2 0.23 0.00 0.01 -0.04 2.28 2.49 2g9oA8 PRO 54 HB3 0.18 0.11 0.09 -0.04 2.02 2.35 2g9oA8 PRO 54 HG2 0.06 0.01 0.05 -0.04 2.03 2.11 2g9oA8 PRO 54 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 2g9oA8 PRO 54 HD2 0.04 0.09 0.27 -0.04 3.68 4.04 2g9oA8 PRO 54 HD3 0.09 0.28 0.23 -0.04 3.65 4.21 2g9oA8 GLU 55 H 0.04 0.13 -0.39 -0.55 8.60 7.83 2g9oA8 GLU 55 HA 0.07 0.05 0.34 -0.75 4.29 3.99 2g9oA8 GLU 55 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 2g9oA8 GLU 55 HB3 0.00 0.03 -0.04 -0.04 1.99 1.94 2g9oA8 GLU 55 HG2 0.01 0.05 -0.03 -0.04 2.34 2.33 2g9oA8 GLU 55 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 2g9oA8 SER 56 H -0.09 0.36 -0.61 -0.55 8.46 7.56 2g9oA8 SER 56 HA -0.05 0.09 0.36 -0.75 4.49 4.13 2g9oA8 SER 56 HB2 -0.15 0.03 -0.07 -0.04 3.95 3.71 2g9oA8 SER 56 HB3 -0.13 -0.00 0.03 -0.04 3.93 3.78 2g9oA8 LEU 57 H -0.27 0.22 -0.14 -0.55 8.37 7.64 2g9oA8 LEU 57 HA -0.20 0.12 0.48 -0.75 4.35 3.99 2g9oA8 LEU 57 HB2 -0.75 0.06 0.05 -0.04 1.64 0.97 2g9oA8 LEU 57 HB3 -0.59 0.01 -0.06 -0.04 1.64 0.96 2g9oA8 LEU 57 HG -0.59 -0.03 -0.06 -0.04 1.64 0.92 2g9oA8 LEU 57 HD13 -0.05 -0.00 -0.16 -0.04 0.93 0.68 2g9oA8 LEU 57 HD23 -0.09 0.02 -0.15 -0.04 0.89 0.62 2g9oA8 ARG 58 H -0.37 0.41 -0.17 -0.55 8.46 7.78 2g9oA8 ARG 58 HA -0.31 0.00 0.27 -0.75 4.34 3.56 2g9oA8 ARG 58 HB2 0.23 -0.00 -0.06 -0.04 1.90 2.02 2g9oA8 ARG 58 HB3 0.01 0.10 0.07 -0.04 1.80 1.93 2g9oA8 ARG 58 HG2 0.03 -0.01 -0.29 -0.04 1.67 1.37 2g9oA8 ARG 58 HG3 0.14 -0.04 -0.26 -0.04 1.67 1.47 2g9oA8 ARG 58 HD2 0.09 -0.06 -0.09 -0.04 3.22 3.13 2g9oA8 ARG 58 HD3 0.05 0.02 -0.03 -0.04 3.22 3.22 2g9oA8 LYS 59 H -0.07 0.54 -0.26 -0.55 8.42 8.08 2g9oA8 LYS 59 HA -0.01 -0.02 0.43 -0.75 4.32 3.97 2g9oA8 LYS 59 HB2 -0.02 0.16 0.15 -0.04 1.87 2.11 2g9oA8 LYS 59 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.73 2g9oA8 LYS 59 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2g9oA8 LYS 59 HG3 0.00 -0.02 0.03 -0.04 1.46 1.42 2g9oA8 LYS 59 HD2 0.01 -0.08 -0.14 -0.04 1.69 1.44 2g9oA8 LYS 59 HD3 0.00 0.15 0.04 -0.04 1.68 1.83 2g9oA8 LYS 59 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2g9oA8 LYS 59 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2g9oA8 ALA 60 H -0.09 0.33 -0.36 -0.55 8.40 7.74 2g9oA8 ALA 60 HA -0.03 0.05 0.47 -0.75 4.34 4.08 2g9oA8 ALA 60 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 2g9oA8 ILE 61 H -0.11 0.52 -0.22 -0.55 8.25 7.90 2g9oA8 ILE 61 HA 0.04 0.05 0.45 -0.75 4.18 3.97 2g9oA8 ILE 61 HB -0.02 0.14 0.12 -0.04 1.89 2.09 2g9oA8 ILE 61 HG12 -0.05 -0.02 -0.10 -0.04 1.49 1.27 2g9oA8 ILE 61 HG13 -0.24 0.23 -0.10 -0.04 1.21 1.06 2g9oA8 ILE 61 HG23 0.18 -0.03 -0.19 -0.04 0.93 0.84 2g9oA8 ILE 61 HD13 -0.15 -0.04 -0.16 -0.04 0.88 0.49 2g9oA8 GLU 62 H 0.04 0.66 0.01 -0.55 8.60 8.76 2g9oA8 GLU 62 HA 0.19 -0.05 0.28 -0.75 4.29 3.95 2g9oA8 GLU 62 HB2 0.02 0.16 0.14 -0.04 2.09 2.36 2g9oA8 GLU 62 HB3 0.04 -0.08 0.04 -0.04 1.99 1.95 2g9oA8 GLU 62 HG2 0.08 0.04 0.09 -0.04 2.34 2.51 2g9oA8 GLU 62 HG3 0.05 0.10 -0.00 -0.04 2.34 2.45 2g9oA8 ALA 63 H -0.02 0.33 -0.75 -0.55 8.40 7.42 2g9oA8 ALA 63 HA -0.05 -0.02 0.20 -0.75 4.34 3.72 2g9oA8 ALA 63 HB3 -0.04 0.03 0.09 -0.04 1.41 1.46 2g9oA8 VAL 64 H -0.16 0.34 -0.66 -0.55 8.24 7.21 2g9oA8 VAL 64 HA -0.14 0.13 0.80 -0.75 4.13 4.15 2g9oA8 VAL 64 HB -0.12 0.10 0.04 -0.04 2.12 2.10 2g9oA8 VAL 64 HG13 -0.44 -0.03 -0.10 -0.04 0.97 0.36 2g9oA8 VAL 64 HG23 -0.12 -0.02 -0.02 -0.04 0.95 0.75 2g9oA8 SER 65 H -0.57 0.21 -0.06 -0.55 8.46 7.50 2g9oA8 SER 65 HA -0.17 0.20 0.56 -0.75 4.49 4.33 2g9oA8 SER 65 HB2 -0.32 -0.14 0.18 -0.04 3.95 3.63 2g9oA8 SER 65 HB3 0.07 0.05 0.15 -0.04 3.93 4.16 2g9oA8 PRO 66 HA 0.00 0.05 0.37 -0.51 4.44 4.36 2g9oA8 PRO 66 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.19 2g9oA8 PRO 66 HB3 -0.02 0.04 -0.02 -0.04 2.02 1.99 2g9oA8 PRO 66 HG2 -0.03 -0.01 0.03 -0.04 2.03 1.98 2g9oA8 PRO 66 HG3 -0.04 0.08 -0.02 -0.04 2.03 2.01 2g9oA8 PRO 66 HD2 -0.10 0.17 -0.24 -0.04 3.68 3.47 2g9oA8 PRO 66 HD3 -0.11 0.12 -0.16 -0.04 3.65 3.46 2g9oA8 GLY 67 H 0.04 0.16 0.14 -0.55 8.43 8.22 2g9oA8 GLY 67 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 2g9oA8 GLY 67 HA3 0.02 0.14 0.58 -0.51 4.01 4.24 2g9oA8 LEU 68 H 0.07 0.30 -0.54 -0.55 8.37 7.65 2g9oA8 LEU 68 HA 0.07 0.12 0.71 -0.75 4.35 4.50 2g9oA8 LEU 68 HB2 0.05 -0.01 -0.02 -0.04 1.64 1.62 2g9oA8 LEU 68 HB3 0.12 0.15 0.07 -0.04 1.64 1.94 2g9oA8 LEU 68 HG 0.32 0.09 -0.07 -0.04 1.64 1.93 2g9oA8 LEU 68 HD13 0.06 -0.03 0.06 -0.04 0.93 0.98 2g9oA8 LEU 68 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 2g9oA8 TYR 69 H 0.25 0.59 0.16 -0.55 8.29 8.74 2g9oA8 TYR 69 HA 0.04 -0.07 0.20 -0.75 4.56 3.98 2g9oA8 TYR 69 HB2 0.02 0.14 0.05 -0.04 3.06 3.22 2g9oA8 TYR 69 HB3 0.01 -0.09 -0.11 -0.04 2.98 2.76 2g9oA8 TYR 69 HD2 0.04 0.07 -0.35 -0.04 7.15 6.88 2g9oA8 TYR 69 HE2 -0.08 -0.03 -0.07 -0.04 6.85 6.63 2g9oA8 ARG 70 H 0.03 0.20 0.05 -0.55 8.46 8.19 2g9oA8 ARG 70 HA 0.04 0.16 0.46 -0.75 4.34 4.24 2g9oA8 ARG 70 HB2 -0.01 -0.27 0.06 -0.04 1.90 1.64 2g9oA8 ARG 70 HB3 0.00 0.01 0.14 -0.04 1.80 1.91 2g9oA8 ARG 70 HG2 0.03 0.04 -0.09 -0.04 1.67 1.62 2g9oA8 ARG 70 HG3 0.02 0.19 -0.10 -0.04 1.67 1.74 2g9oA8 ARG 70 HD2 0.01 -0.04 0.05 -0.04 3.22 3.20 2g9oA8 ARG 70 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2g9oA8 VAL 71 H 0.05 0.48 0.09 -0.55 8.24 8.32 2g9oA8 VAL 71 HA 0.01 0.23 0.75 -0.75 4.13 4.37 2g9oA8 VAL 71 HB 0.06 -0.01 0.02 -0.04 2.12 2.15 2g9oA8 VAL 71 HG13 0.07 0.00 -0.06 -0.04 0.97 0.94 2g9oA8 VAL 71 HG23 0.08 0.03 -0.17 -0.04 0.95 0.85 2g9oA8 SER 72 H 0.06 0.68 0.47 -0.55 8.46 9.12 2g9oA8 SER 72 HA 0.07 0.10 0.62 -0.75 4.49 4.52 2g9oA8 SER 72 HB2 0.02 0.02 -0.00 -0.04 3.95 3.94 2g9oA8 SER 72 HB3 0.01 0.02 0.08 -0.04 3.93 4.01 2g9oA8 ILE 73 H 0.02 0.21 0.20 -0.55 8.25 8.13 2g9oA8 ILE 73 HA -0.19 0.21 0.99 -0.75 4.18 4.44 2g9oA8 ILE 73 HB -0.05 -0.01 0.14 -0.04 1.89 1.93 2g9oA8 ILE 73 HG12 -0.26 0.05 -0.09 -0.04 1.49 1.14 2g9oA8 ILE 73 HG13 0.11 -0.07 -0.13 -0.04 1.21 1.08 2g9oA8 ILE 73 HG23 -0.24 0.01 -0.10 -0.04 0.93 0.56 2g9oA8 ILE 73 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.78 2g9oA8 THR 74 H -0.15 0.49 0.17 -0.55 8.28 8.24 2g9oA8 THR 74 HA -0.05 0.14 0.87 -0.75 4.39 4.59 2g9oA8 THR 74 HB -0.03 0.01 -0.07 -0.04 4.32 4.19 2g9oA8 THR 74 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 2g9oA8 SER 75 H -0.05 0.31 0.14 -0.55 8.46 8.32 2g9oA8 SER 75 HA -0.05 0.09 0.49 -0.75 4.49 4.26 2g9oA8 SER 75 HB2 -0.08 -0.01 -0.14 -0.04 3.95 3.68 2g9oA8 SER 75 HB3 -0.06 0.00 0.02 -0.04 3.93 3.85 2g9oA8 GLU 76 H -0.03 0.19 0.08 -0.55 8.60 8.29 2g9oA8 GLU 76 HA -0.02 0.10 0.24 -0.75 4.29 3.85 2g9oA8 GLU 76 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.15 2g9oA8 GLU 76 HB3 -0.02 0.04 0.18 -0.04 1.99 2.15 2g9oA8 GLU 76 HG2 -0.01 0.02 0.09 -0.04 2.34 2.40 2g9oA8 GLU 76 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2g9oA8 VAL 77 H -0.02 0.64 0.01 -0.55 8.24 8.32 2g9oA8 VAL 77 HA -0.02 0.12 0.16 -0.75 4.13 3.64 2g9oA8 VAL 77 HB -0.02 0.03 0.06 -0.04 2.12 2.16 2g9oA8 VAL 77 HG13 -0.01 0.00 0.01 -0.04 0.97 0.93 2g9oA8 VAL 77 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.75