============================================================================= 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 -3.343 1.551 -3.455 -99.200 -91.000 HIS 13 0.900 11.884 6.557 6.720 -99.200 -91.000 TYR 30 0.840 -10.014 -3.482 4.148 -99.200 -91.000 TYR 47 0.840 -9.238 -3.984 -2.860 -99.200 -91.000 TYR 69 0.840 4.850 6.011 4.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g9oA12 ASN 1 HA -0.02 -0.09 0.22 -0.75 4.76 4.11 2g9oA12 ASN 1 HB2 -0.02 -0.03 0.05 -0.04 2.88 2.84 2g9oA12 ASN 1 HB3 -0.02 -0.03 0.09 -0.04 2.79 2.78 2g9oA12 ASN 1 HD21 -0.03 -0.06 0.03 -0.04 7.03 6.93 2g9oA12 ASN 1 HD22 -0.04 0.01 -0.04 -0.04 7.74 7.62 2g9oA12 ASP 2 H -0.04 0.07 0.10 -0.55 8.40 7.98 2g9oA12 ASP 2 HA -0.08 0.09 0.83 -0.75 4.63 4.72 2g9oA12 ASP 2 HB2 -0.04 -0.03 0.01 -0.04 2.71 2.61 2g9oA12 ASP 2 HB3 -0.07 0.02 -0.10 -0.04 2.70 2.51 2g9oA12 SER 3 H -0.29 0.55 0.36 -0.55 8.46 8.53 2g9oA12 SER 3 HA -0.23 0.13 0.76 -0.75 4.49 4.39 2g9oA12 SER 3 HB2 -0.39 0.14 0.17 -0.04 3.95 3.83 2g9oA12 SER 3 HB3 -1.42 0.05 0.16 -0.04 3.93 2.67 2g9oA12 THR 4 H -0.23 0.27 0.26 -0.55 8.28 8.03 2g9oA12 THR 4 HA 0.12 0.20 0.89 -0.75 4.39 4.85 2g9oA12 THR 4 HB -0.03 -0.02 -0.14 -0.04 4.32 4.09 2g9oA12 THR 4 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 2g9oA12 ALA 5 H 0.19 0.66 0.40 -0.55 8.40 9.11 2g9oA12 ALA 5 HA -0.05 0.08 0.45 -0.75 4.34 4.07 2g9oA12 ALA 5 HB3 0.07 0.02 0.08 -0.04 1.41 1.55 2g9oA12 THR 6 H -0.45 0.20 0.25 -0.55 8.28 7.73 2g9oA12 THR 6 HA -0.12 0.27 1.11 -0.75 4.39 4.90 2g9oA12 THR 6 HB -0.18 0.05 0.15 -0.04 4.32 4.30 2g9oA12 THR 6 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.11 2g9oA12 PHE 7 H 0.05 0.72 0.43 -0.55 8.34 8.98 2g9oA12 PHE 7 HA 0.00 0.24 0.96 -0.75 4.62 5.07 2g9oA12 PHE 7 HB2 0.01 -0.01 -0.01 -0.04 3.15 3.10 2g9oA12 PHE 7 HB3 0.00 0.00 -0.07 -0.04 3.06 2.95 2g9oA12 PHE 7 HD2 0.01 0.04 -0.19 -0.04 7.28 7.10 2g9oA12 PHE 7 HE2 -0.00 0.05 -0.15 -0.04 7.38 7.24 2g9oA12 PHE 7 HZ -0.06 -0.09 0.01 -0.04 7.32 7.14 2g9oA12 ILE 8 H 0.09 0.76 0.42 -0.55 8.25 8.97 2g9oA12 ILE 8 HA 0.03 0.17 1.10 -0.75 4.18 4.72 2g9oA12 ILE 8 HB 0.01 -0.05 -0.16 -0.04 1.89 1.64 2g9oA12 ILE 8 HG12 -0.01 0.01 -0.18 -0.04 1.49 1.27 2g9oA12 ILE 8 HG13 -0.01 0.12 -0.17 -0.04 1.21 1.12 2g9oA12 ILE 8 HG23 0.00 0.05 -0.02 -0.04 0.93 0.93 2g9oA12 ILE 8 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.70 2g9oA12 ILE 9 H -0.05 0.81 0.35 -0.55 8.25 8.81 2g9oA12 ILE 9 HA -0.09 0.28 0.47 -0.75 4.18 4.08 2g9oA12 ILE 9 HB -0.31 -0.04 0.10 -0.04 1.89 1.61 2g9oA12 ILE 9 HG12 -0.25 0.00 -0.16 -0.04 1.49 1.04 2g9oA12 ILE 9 HG13 -0.06 -0.01 -0.28 -0.04 1.21 0.81 2g9oA12 ILE 9 HG23 -0.84 -0.01 -0.37 -0.04 0.93 -0.33 2g9oA12 ILE 9 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 2g9oA12 ASP 10 H -0.05 0.54 0.20 -0.55 8.40 8.55 2g9oA12 ASP 10 HA -0.05 0.08 0.93 -0.75 4.63 4.84 2g9oA12 ASP 10 HB2 -0.02 0.06 0.19 -0.04 2.71 2.91 2g9oA12 ASP 10 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 2g9oA12 GLY 11 H -0.04 0.21 0.21 -0.55 8.43 8.27 2g9oA12 GLY 11 HA2 0.03 0.00 0.32 -0.51 4.01 3.85 2g9oA12 GLY 11 HA3 0.03 0.37 0.77 -0.51 4.01 4.67 2g9oA12 MET 12 H -0.19 0.15 -0.32 -0.55 8.47 7.57 2g9oA12 MET 12 HA 0.02 0.10 0.51 -0.75 4.52 4.39 2g9oA12 MET 12 HB2 -0.21 -0.02 -0.04 -0.04 2.15 1.84 2g9oA12 MET 12 HB3 -0.67 0.06 -0.03 -0.04 2.03 1.35 2g9oA12 MET 12 HG2 -0.12 0.14 0.12 -0.04 2.63 2.73 2g9oA12 MET 12 HG3 -0.04 -0.26 -0.24 -0.04 2.56 1.98 2g9oA12 MET 12 HE3 -0.00 0.00 -0.29 -0.04 2.10 1.77 2g9oA12 HIS 13 H 0.18 0.18 0.11 -0.55 8.41 8.34 2g9oA12 HIS 13 HA 0.02 0.19 0.22 -0.75 4.63 4.32 2g9oA12 HIS 13 HB2 0.05 -0.20 0.06 -0.04 3.26 3.13 2g9oA12 HIS 13 HB3 0.03 0.02 0.20 -0.04 3.20 3.40 2g9oA12 HIS 13 HD2 0.03 -0.03 0.01 -0.04 6.97 6.94 2g9oA12 HIS 13 HE1 0.06 0.06 0.01 -0.04 7.75 7.83 2g9oA12 CYS 14 H 0.05 0.34 -0.95 -0.55 8.50 7.39 2g9oA12 CYS 14 HA 0.02 0.07 0.25 -0.75 4.58 4.16 2g9oA12 CYS 14 HB2 0.03 0.08 -0.47 -0.04 2.97 2.57 2g9oA12 CYS 14 HB3 0.02 0.04 -0.02 -0.04 2.97 2.97 2g9oA12 LYS 15 H 0.07 0.39 -0.45 -0.55 8.42 7.88 2g9oA12 LYS 15 HA 0.03 0.25 0.80 -0.75 4.32 4.65 2g9oA12 LYS 15 HB2 0.04 0.02 0.21 -0.04 1.87 2.11 2g9oA12 LYS 15 HB3 0.03 -0.00 0.15 -0.04 1.79 1.92 2g9oA12 LYS 15 HG2 0.02 0.02 -0.36 -0.04 1.46 1.10 2g9oA12 LYS 15 HG3 0.02 -0.02 0.00 -0.04 1.46 1.43 2g9oA12 LYS 15 HD2 0.01 -0.03 0.02 -0.04 1.69 1.66 2g9oA12 LYS 15 HD3 0.02 -0.07 0.06 -0.04 1.68 1.65 2g9oA12 LYS 15 HE2 0.01 -0.11 0.11 -0.04 2.99 2.96 2g9oA12 LYS 15 HE3 0.02 -0.05 0.29 -0.04 2.99 3.21 2g9oA12 SER 16 H 0.06 0.25 0.13 -0.55 8.46 8.35 2g9oA12 SER 16 HA 0.04 0.07 0.25 -0.75 4.49 4.09 2g9oA12 SER 16 HB2 0.10 0.03 0.05 -0.04 3.95 4.09 2g9oA12 SER 16 HB3 0.05 0.05 0.10 -0.04 3.93 4.09 2g9oA12 CYS 17 H 0.08 0.02 -0.54 -0.55 8.50 7.51 2g9oA12 CYS 17 HA 0.01 0.12 0.51 -0.75 4.58 4.47 2g9oA12 CYS 17 HB2 0.07 -0.10 -0.16 -0.04 2.97 2.74 2g9oA12 CYS 17 HB3 0.06 0.10 -0.14 -0.04 2.97 2.95 2g9oA12 VAL 18 H 0.03 0.56 -0.30 -0.55 8.24 7.98 2g9oA12 VAL 18 HA 0.03 0.02 0.18 -0.75 4.13 3.60 2g9oA12 VAL 18 HB 0.02 0.08 0.09 -0.04 2.12 2.27 2g9oA12 VAL 18 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 2g9oA12 VAL 18 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 2g9oA12 SER 19 H 0.02 0.22 -0.31 -0.55 8.46 7.86 2g9oA12 SER 19 HA 0.02 0.03 0.24 -0.75 4.49 4.02 2g9oA12 SER 19 HB2 0.02 -0.02 0.04 -0.04 3.95 3.95 2g9oA12 SER 19 HB3 0.01 0.14 0.06 -0.04 3.93 4.11 2g9oA12 ASN 20 H 0.01 0.33 -0.17 -0.55 8.53 8.15 2g9oA12 ASN 20 HA -0.01 0.04 0.50 -0.75 4.76 4.54 2g9oA12 ASN 20 HB2 0.02 0.13 0.11 -0.04 2.88 3.09 2g9oA12 ASN 20 HB3 -0.03 0.01 0.00 -0.04 2.79 2.73 2g9oA12 ASN 20 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 2g9oA12 ASN 20 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 2g9oA12 ILE 21 H 0.04 0.48 -0.28 -0.55 8.25 7.94 2g9oA12 ILE 21 HA 0.04 0.05 0.37 -0.75 4.18 3.89 2g9oA12 ILE 21 HB 0.05 0.07 0.01 -0.04 1.89 1.97 2g9oA12 ILE 21 HG12 0.15 0.00 -0.08 -0.04 1.49 1.53 2g9oA12 ILE 21 HG13 0.07 0.01 -0.25 -0.04 1.21 0.99 2g9oA12 ILE 21 HG23 0.06 -0.02 -0.08 -0.04 0.93 0.85 2g9oA12 ILE 21 HD13 0.07 -0.04 -0.16 -0.04 0.88 0.72 2g9oA12 GLU 22 H 0.03 0.50 -0.09 -0.55 8.60 8.49 2g9oA12 GLU 22 HA 0.03 -0.02 0.35 -0.75 4.29 3.89 2g9oA12 GLU 22 HB2 0.02 0.12 0.13 -0.04 2.09 2.32 2g9oA12 GLU 22 HB3 0.02 0.01 -0.04 -0.04 1.99 1.93 2g9oA12 GLU 22 HG2 0.02 -0.03 -0.06 -0.04 2.34 2.23 2g9oA12 GLU 22 HG3 0.03 0.03 -0.05 -0.04 2.34 2.30 2g9oA12 SER 23 H 0.01 0.52 -0.17 -0.55 8.46 8.28 2g9oA12 SER 23 HA 0.00 0.04 0.21 -0.75 4.49 3.98 2g9oA12 SER 23 HB2 -0.00 -0.00 0.07 -0.04 3.95 3.97 2g9oA12 SER 23 HB3 -0.01 0.04 0.10 -0.04 3.93 4.02 2g9oA12 THR 24 H -0.01 0.70 -0.04 -0.55 8.28 8.39 2g9oA12 THR 24 HA -0.03 0.05 0.49 -0.75 4.39 4.15 2g9oA12 THR 24 HB -0.03 0.02 0.06 -0.04 4.32 4.33 2g9oA12 THR 24 HG23 -0.06 -0.00 -0.08 -0.04 1.22 1.04 2g9oA12 LEU 25 H -0.00 0.41 -0.21 -0.55 8.37 8.02 2g9oA12 LEU 25 HA -0.01 0.04 0.63 -0.75 4.35 4.25 2g9oA12 LEU 25 HB2 0.01 0.25 0.12 -0.04 1.64 1.98 2g9oA12 LEU 25 HB3 0.02 -0.10 -0.06 -0.04 1.64 1.46 2g9oA12 LEU 25 HG -0.01 -0.05 -0.08 -0.04 1.64 1.46 2g9oA12 LEU 25 HD13 -0.11 -0.02 -0.07 -0.04 0.93 0.70 2g9oA12 LEU 25 HD23 -0.03 0.01 -0.29 -0.04 0.89 0.55 2g9oA12 SER 26 H 0.01 0.63 -0.09 -0.55 8.46 8.46 2g9oA12 SER 26 HA 0.03 -0.01 0.17 -0.75 4.49 3.93 2g9oA12 SER 26 HB2 0.02 -0.07 0.07 -0.04 3.95 3.94 2g9oA12 SER 26 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 2g9oA12 ALA 27 H -0.02 0.21 -1.26 -0.55 8.40 6.79 2g9oA12 ALA 27 HA -0.02 0.12 0.72 -0.75 4.34 4.40 2g9oA12 ALA 27 HB3 -0.03 0.04 0.01 -0.04 1.41 1.38 2g9oA12 LEU 28 H -0.03 0.39 0.08 -0.55 8.37 8.27 2g9oA12 LEU 28 HA -0.20 0.07 0.44 -0.75 4.35 3.90 2g9oA12 LEU 28 HB2 0.00 -0.03 0.16 -0.04 1.64 1.73 2g9oA12 LEU 28 HB3 -0.52 -0.10 0.03 -0.04 1.64 1.01 2g9oA12 LEU 28 HG -0.04 0.19 0.17 -0.04 1.64 1.92 2g9oA12 LEU 28 HD13 0.09 -0.03 0.05 -0.04 0.93 0.99 2g9oA12 LEU 28 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.77 2g9oA12 GLN 29 H -0.33 0.17 0.21 -0.55 8.47 7.97 2g9oA12 GLN 29 HA -0.11 0.12 0.24 -0.75 4.36 3.86 2g9oA12 GLN 29 HB2 -0.10 0.02 0.14 -0.04 2.15 2.17 2g9oA12 GLN 29 HB3 -0.16 0.03 0.16 -0.04 2.02 2.01 2g9oA12 GLN 29 HG2 -0.60 -0.09 0.03 -0.04 2.40 1.70 2g9oA12 GLN 29 HG3 -0.20 0.04 -0.24 -0.04 2.39 1.95 2g9oA12 GLN 29 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 2g9oA12 GLN 29 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.61 2g9oA12 TYR 30 H -0.47 -0.02 -0.67 -0.55 8.29 6.58 2g9oA12 TYR 30 HA 0.04 0.19 0.78 -0.75 4.56 4.81 2g9oA12 TYR 30 HB2 0.10 0.09 0.11 -0.04 3.06 3.32 2g9oA12 TYR 30 HB3 0.05 0.03 0.02 -0.04 2.98 3.03 2g9oA12 TYR 30 HD2 0.02 0.06 -0.18 -0.04 7.15 7.01 2g9oA12 TYR 30 HE2 -0.05 0.01 -0.09 -0.04 6.85 6.68 2g9oA12 VAL 31 H 0.12 0.68 0.10 -0.55 8.24 8.59 2g9oA12 VAL 31 HA 0.28 -0.10 0.79 -0.75 4.13 4.35 2g9oA12 VAL 31 HB 0.26 -0.10 0.01 -0.04 2.12 2.25 2g9oA12 VAL 31 HG13 0.07 0.11 0.00 -0.04 0.97 1.11 2g9oA12 VAL 31 HG23 0.16 -0.05 -0.09 -0.04 0.95 0.93 2g9oA12 SER 32 H 0.13 0.37 0.58 -0.55 8.46 9.00 2g9oA12 SER 32 HA 0.05 0.13 0.65 -0.75 4.49 4.57 2g9oA12 SER 32 HB2 0.05 -0.04 0.01 -0.04 3.95 3.92 2g9oA12 SER 32 HB3 0.05 0.04 -0.04 -0.04 3.93 3.94 2g9oA12 SER 33 H 0.09 0.53 0.35 -0.55 8.46 8.88 2g9oA12 SER 33 HA 0.04 0.12 0.61 -0.75 4.49 4.51 2g9oA12 SER 33 HB2 0.04 -0.07 -0.25 -0.04 3.95 3.64 2g9oA12 SER 33 HB3 0.04 -0.04 0.02 -0.04 3.93 3.91 2g9oA12 ILE 34 H 0.04 0.34 0.25 -0.55 8.25 8.33 2g9oA12 ILE 34 HA 0.08 0.13 0.82 -0.75 4.18 4.45 2g9oA12 ILE 34 HB 0.07 0.06 -0.14 -0.04 1.89 1.84 2g9oA12 ILE 34 HG12 0.05 -0.06 -0.22 -0.04 1.49 1.22 2g9oA12 ILE 34 HG13 0.08 0.09 0.02 -0.04 1.21 1.35 2g9oA12 ILE 34 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2g9oA12 ILE 34 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 2g9oA12 VAL 35 H 0.06 0.82 0.45 -0.55 8.24 9.02 2g9oA12 VAL 35 HA 0.03 0.09 0.52 -0.75 4.13 4.02 2g9oA12 VAL 35 HB 0.03 -0.02 0.10 -0.04 2.12 2.20 2g9oA12 VAL 35 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 2g9oA12 VAL 35 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 2g9oA12 VAL 36 H 0.03 0.25 0.19 -0.55 8.24 8.16 2g9oA12 VAL 36 HA 0.04 0.14 0.96 -0.75 4.13 4.52 2g9oA12 VAL 36 HB 0.04 -0.02 -0.20 -0.04 2.12 1.90 2g9oA12 VAL 36 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2g9oA12 VAL 36 HG23 0.03 0.06 -0.06 -0.04 0.95 0.94 2g9oA12 SER 37 H 0.02 0.57 0.34 -0.55 8.46 8.84 2g9oA12 SER 37 HA 0.01 0.07 0.91 -0.75 4.49 4.73 2g9oA12 SER 37 HB2 0.01 0.05 0.16 -0.04 3.95 4.13 2g9oA12 SER 37 HB3 0.01 0.24 0.22 -0.04 3.93 4.35 2g9oA12 LEU 38 H 0.01 0.10 0.19 -0.55 8.37 8.13 2g9oA12 LEU 38 HA 0.01 0.20 0.74 -0.75 4.35 4.55 2g9oA12 LEU 38 HB2 0.01 -0.02 0.12 -0.04 1.64 1.72 2g9oA12 LEU 38 HB3 0.01 0.02 -0.01 -0.04 1.64 1.61 2g9oA12 LEU 38 HG 0.01 0.00 -0.01 -0.04 1.64 1.60 2g9oA12 LEU 38 HD13 0.01 -0.00 0.01 -0.04 0.93 0.91 2g9oA12 LEU 38 HD23 0.02 0.01 0.11 -0.04 0.89 0.99 2g9oA12 GLU 39 H 0.01 -0.09 0.04 -0.55 8.60 8.01 2g9oA12 GLU 39 HA 0.01 0.20 0.80 -0.75 4.29 4.55 2g9oA12 GLU 39 HB2 0.01 -0.00 0.13 -0.04 2.09 2.18 2g9oA12 GLU 39 HB3 0.00 -0.09 0.19 -0.04 1.99 2.05 2g9oA12 GLU 39 HG2 0.00 0.05 0.08 -0.04 2.34 2.43 2g9oA12 GLU 39 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 2g9oA12 ASN 40 H 0.00 -0.08 0.05 -0.55 8.53 7.95 2g9oA12 ASN 40 HA -0.00 0.09 0.21 -0.75 4.76 4.30 2g9oA12 ASN 40 HB2 0.00 -0.03 0.11 -0.04 2.88 2.93 2g9oA12 ASN 40 HB3 -0.00 0.02 -0.06 -0.04 2.79 2.71 2g9oA12 ASN 40 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 2g9oA12 ASN 40 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 2g9oA12 ARG 41 H -0.01 0.13 0.11 -0.55 8.46 8.14 2g9oA12 ARG 41 HA -0.02 0.16 0.36 -0.75 4.34 4.09 2g9oA12 ARG 41 HB2 -0.03 -0.06 0.16 -0.04 1.90 1.92 2g9oA12 ARG 41 HB3 -0.07 0.16 0.30 -0.04 1.80 2.16 2g9oA12 ARG 41 HG2 -0.03 -0.00 0.14 -0.04 1.67 1.74 2g9oA12 ARG 41 HG3 -0.02 0.09 0.02 -0.04 1.67 1.72 2g9oA12 ARG 41 HD2 -0.01 0.08 0.07 -0.04 3.22 3.33 2g9oA12 ARG 41 HD3 -0.01 -0.10 0.13 -0.04 3.22 3.19 2g9oA12 SER 42 H 0.00 0.55 -0.25 -0.55 8.46 8.22 2g9oA12 SER 42 HA 0.03 0.17 1.08 -0.75 4.49 5.02 2g9oA12 SER 42 HB2 0.02 0.09 -0.08 -0.04 3.95 3.93 2g9oA12 SER 42 HB3 0.01 -0.05 -0.09 -0.04 3.93 3.76 2g9oA12 ALA 43 H 0.10 0.74 0.44 -0.55 8.40 9.12 2g9oA12 ALA 43 HA 0.06 0.14 1.01 -0.75 4.34 4.80 2g9oA12 ALA 43 HB3 0.10 0.01 -0.04 -0.04 1.41 1.44 2g9oA12 ILE 44 H 0.08 0.86 0.41 -0.55 8.25 9.04 2g9oA12 ILE 44 HA 0.09 0.16 1.00 -0.75 4.18 4.69 2g9oA12 ILE 44 HB 0.05 -0.01 0.17 -0.04 1.89 2.05 2g9oA12 ILE 44 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 2g9oA12 ILE 44 HG13 0.03 -0.07 -0.29 -0.04 1.21 0.84 2g9oA12 ILE 44 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.81 2g9oA12 ILE 44 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 2g9oA12 VAL 45 H 0.21 0.76 0.37 -0.55 8.24 9.03 2g9oA12 VAL 45 HA 0.14 0.14 0.92 -0.75 4.13 4.56 2g9oA12 VAL 45 HB 0.36 -0.05 0.05 -0.04 2.12 2.43 2g9oA12 VAL 45 HG13 0.11 0.01 -0.10 -0.04 0.97 0.95 2g9oA12 VAL 45 HG23 0.15 0.01 -0.22 -0.04 0.95 0.85 2g9oA12 VAL 46 H 0.14 0.83 0.26 -0.55 8.24 8.92 2g9oA12 VAL 46 HA 0.11 0.17 0.90 -0.75 4.13 4.55 2g9oA12 VAL 46 HB 0.07 -0.11 0.01 -0.04 2.12 2.05 2g9oA12 VAL 46 HG13 0.01 0.02 -0.12 -0.04 0.97 0.84 2g9oA12 VAL 46 HG23 0.05 0.00 -0.27 -0.04 0.95 0.69 2g9oA12 TYR 47 H -0.07 0.40 -0.03 -0.55 8.29 8.04 2g9oA12 TYR 47 HA 0.07 -0.09 1.07 -0.75 4.56 4.85 2g9oA12 TYR 47 HB2 0.03 0.14 -0.16 -0.04 3.06 3.04 2g9oA12 TYR 47 HB3 0.06 -0.03 -0.25 -0.04 2.98 2.72 2g9oA12 TYR 47 HD2 -0.03 0.11 -0.32 -0.04 7.15 6.86 2g9oA12 TYR 47 HE2 -0.01 0.07 -0.22 -0.04 6.85 6.65 2g9oA12 ASN 48 H 0.18 0.81 0.39 -0.55 8.53 9.36 2g9oA12 ASN 48 HA -0.04 -0.00 0.77 -0.75 4.76 4.73 2g9oA12 ASN 48 HB2 0.04 -0.03 0.07 -0.04 2.88 2.92 2g9oA12 ASN 48 HB3 0.09 0.10 0.19 -0.04 2.79 3.13 2g9oA12 ASN 48 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.93 2g9oA12 ASN 48 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 2g9oA12 ALA 49 H -0.08 0.33 0.34 -0.55 8.40 8.44 2g9oA12 ALA 49 HA 0.03 0.04 0.43 -0.75 4.34 4.09 2g9oA12 ALA 49 HB3 0.09 0.04 0.00 -0.04 1.41 1.50 2g9oA12 SER 50 H 0.01 0.15 0.10 -0.55 8.46 8.18 2g9oA12 SER 50 HA -0.02 0.20 0.71 -0.75 4.49 4.63 2g9oA12 SER 50 HB2 -0.00 0.01 0.21 -0.04 3.95 4.13 2g9oA12 SER 50 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 2g9oA12 SER 51 H 0.00 0.26 -0.57 -0.55 8.46 7.61 2g9oA12 SER 51 HA 0.01 0.13 0.36 -0.75 4.49 4.23 2g9oA12 SER 51 HB2 0.01 0.15 -0.07 -0.04 3.95 4.00 2g9oA12 SER 51 HB3 0.03 -0.03 -0.13 -0.04 3.93 3.76 2g9oA12 VAL 52 H 0.04 0.19 0.13 -0.55 8.24 8.05 2g9oA12 VAL 52 HA 0.19 0.11 0.78 -0.75 4.13 4.45 2g9oA12 VAL 52 HB 0.08 -0.03 0.04 -0.04 2.12 2.18 2g9oA12 VAL 52 HG13 0.04 0.02 0.01 -0.04 0.97 1.00 2g9oA12 VAL 52 HG23 0.03 0.01 0.10 -0.04 0.95 1.05 2g9oA12 THR 53 H 0.23 0.18 0.07 -0.55 8.28 8.22 2g9oA12 THR 53 HA -0.01 0.12 0.45 -0.75 4.39 4.20 2g9oA12 THR 53 HB -0.02 0.16 -0.15 -0.04 4.32 4.26 2g9oA12 THR 53 HG23 -0.21 0.01 -0.04 -0.04 1.22 0.94 2g9oA12 PRO 54 HA 0.07 0.08 0.34 -0.51 4.44 4.42 2g9oA12 PRO 54 HB2 0.22 0.05 0.01 -0.04 2.28 2.53 2g9oA12 PRO 54 HB3 0.16 0.08 0.13 -0.04 2.02 2.35 2g9oA12 PRO 54 HG2 0.06 0.03 0.03 -0.04 2.03 2.11 2g9oA12 PRO 54 HG3 0.05 0.12 0.06 -0.04 2.03 2.22 2g9oA12 PRO 54 HD2 0.05 0.20 -0.09 -0.04 3.68 3.79 2g9oA12 PRO 54 HD3 0.13 0.12 0.13 -0.04 3.65 3.99 2g9oA12 GLU 55 H 0.02 0.14 -0.37 -0.55 8.60 7.84 2g9oA12 GLU 55 HA 0.04 0.06 0.39 -0.75 4.29 4.03 2g9oA12 GLU 55 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.07 2g9oA12 GLU 55 HB3 -0.01 0.07 -0.07 -0.04 1.99 1.93 2g9oA12 GLU 55 HG2 0.03 -0.01 0.03 -0.04 2.34 2.34 2g9oA12 GLU 55 HG3 0.01 0.05 0.00 -0.04 2.34 2.36 2g9oA12 SER 56 H -0.12 0.43 -0.24 -0.55 8.46 7.99 2g9oA12 SER 56 HA -0.05 0.08 0.31 -0.75 4.49 4.07 2g9oA12 SER 56 HB2 -0.29 0.05 0.01 -0.04 3.95 3.68 2g9oA12 SER 56 HB3 -0.01 0.02 0.02 -0.04 3.93 3.91 2g9oA12 LEU 57 H -0.25 0.20 -0.20 -0.55 8.37 7.57 2g9oA12 LEU 57 HA -0.21 0.11 0.50 -0.75 4.35 4.00 2g9oA12 LEU 57 HB2 -0.58 0.04 0.07 -0.04 1.64 1.13 2g9oA12 LEU 57 HB3 -0.52 0.02 -0.05 -0.04 1.64 1.05 2g9oA12 LEU 57 HG -0.54 -0.00 -0.08 -0.04 1.64 0.97 2g9oA12 LEU 57 HD13 -0.04 -0.01 -0.17 -0.04 0.93 0.67 2g9oA12 LEU 57 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.66 2g9oA12 ARG 58 H -0.42 0.57 -0.10 -0.55 8.46 7.96 2g9oA12 ARG 58 HA -0.37 -0.02 0.33 -0.75 4.34 3.53 2g9oA12 ARG 58 HB2 0.18 -0.03 0.01 -0.04 1.90 2.01 2g9oA12 ARG 58 HB3 -0.01 0.13 0.15 -0.04 1.80 2.03 2g9oA12 ARG 58 HG2 0.02 -0.03 -0.22 -0.04 1.67 1.39 2g9oA12 ARG 58 HG3 0.11 -0.04 -0.13 -0.04 1.67 1.57 2g9oA12 ARG 58 HD2 0.06 -0.06 -0.02 -0.04 3.22 3.16 2g9oA12 ARG 58 HD3 0.01 0.12 0.01 -0.04 3.22 3.32 2g9oA12 LYS 59 H -0.09 0.58 -0.17 -0.55 8.42 8.19 2g9oA12 LYS 59 HA -0.03 -0.03 0.39 -0.75 4.32 3.90 2g9oA12 LYS 59 HB2 -0.04 0.08 0.19 -0.04 1.87 2.06 2g9oA12 LYS 59 HB3 -0.03 0.03 -0.04 -0.04 1.79 1.71 2g9oA12 LYS 59 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 2g9oA12 LYS 59 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 2g9oA12 LYS 59 HD2 -0.01 -0.08 -0.03 -0.04 1.69 1.53 2g9oA12 LYS 59 HD3 -0.01 0.14 0.02 -0.04 1.68 1.78 2g9oA12 LYS 59 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2g9oA12 LYS 59 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2g9oA12 ALA 60 H -0.11 0.43 -0.27 -0.55 8.40 7.91 2g9oA12 ALA 60 HA -0.05 0.03 0.36 -0.75 4.34 3.92 2g9oA12 ALA 60 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 2g9oA12 ILE 61 H -0.12 0.49 -0.25 -0.55 8.25 7.82 2g9oA12 ILE 61 HA 0.02 0.07 0.60 -0.75 4.18 4.13 2g9oA12 ILE 61 HB -0.01 0.09 0.11 -0.04 1.89 2.04 2g9oA12 ILE 61 HG12 -0.05 -0.02 -0.09 -0.04 1.49 1.28 2g9oA12 ILE 61 HG13 -0.24 0.26 -0.06 -0.04 1.21 1.13 2g9oA12 ILE 61 HG23 0.21 -0.03 -0.13 -0.04 0.93 0.94 2g9oA12 ILE 61 HD13 -0.18 -0.04 -0.16 -0.04 0.88 0.46 2g9oA12 GLU 62 H 0.01 0.67 0.05 -0.55 8.60 8.78 2g9oA12 GLU 62 HA 0.10 -0.04 0.27 -0.75 4.29 3.86 2g9oA12 GLU 62 HB2 -0.00 0.11 0.12 -0.04 2.09 2.27 2g9oA12 GLU 62 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 2g9oA12 GLU 62 HG2 0.08 0.03 0.09 -0.04 2.34 2.50 2g9oA12 GLU 62 HG3 0.04 0.08 0.00 -0.04 2.34 2.42 2g9oA12 ALA 63 H -0.06 0.39 -0.64 -0.55 8.40 7.54 2g9oA12 ALA 63 HA -0.08 0.01 0.36 -0.75 4.34 3.88 2g9oA12 ALA 63 HB3 -0.06 0.01 0.05 -0.04 1.41 1.38 2g9oA12 VAL 64 H -0.21 0.44 -0.51 -0.55 8.24 7.41 2g9oA12 VAL 64 HA -0.17 0.12 0.67 -0.75 4.13 4.00 2g9oA12 VAL 64 HB -0.14 0.12 0.07 -0.04 2.12 2.13 2g9oA12 VAL 64 HG13 -0.49 -0.01 -0.09 -0.04 0.97 0.34 2g9oA12 VAL 64 HG23 -0.12 -0.02 -0.03 -0.04 0.95 0.74 2g9oA12 SER 65 H -0.67 0.18 -0.17 -0.55 8.46 7.25 2g9oA12 SER 65 HA -0.22 0.23 0.44 -0.75 4.49 4.18 2g9oA12 SER 65 HB2 -0.39 0.02 -0.04 -0.04 3.95 3.50 2g9oA12 SER 65 HB3 -0.55 -0.14 0.10 -0.04 3.93 3.30 2g9oA12 PRO 66 HA -0.04 0.07 0.57 -0.51 4.44 4.53 2g9oA12 PRO 66 HB2 -0.03 -0.01 0.03 -0.04 2.28 2.23 2g9oA12 PRO 66 HB3 -0.04 0.04 0.07 -0.04 2.02 2.05 2g9oA12 PRO 66 HG2 -0.06 -0.02 0.07 -0.04 2.03 1.98 2g9oA12 PRO 66 HG3 -0.06 0.07 0.03 -0.04 2.03 2.02 2g9oA12 PRO 66 HD2 -0.14 0.19 -0.33 -0.04 3.68 3.36 2g9oA12 PRO 66 HD3 -0.13 0.13 -0.19 -0.04 3.65 3.41 2g9oA12 GLY 67 H 0.02 0.15 0.26 -0.55 8.43 8.31 2g9oA12 GLY 67 HA2 0.03 -0.00 0.35 -0.51 4.01 3.87 2g9oA12 GLY 67 HA3 0.02 0.16 0.65 -0.51 4.01 4.32 2g9oA12 LEU 68 H 0.05 0.51 -0.20 -0.55 8.37 8.17 2g9oA12 LEU 68 HA 0.10 0.13 0.70 -0.75 4.35 4.52 2g9oA12 LEU 68 HB2 0.09 0.01 -0.03 -0.04 1.64 1.67 2g9oA12 LEU 68 HB3 0.22 0.02 -0.01 -0.04 1.64 1.82 2g9oA12 LEU 68 HG 0.20 0.01 0.02 -0.04 1.64 1.83 2g9oA12 LEU 68 HD13 0.13 -0.00 0.01 -0.04 0.93 1.03 2g9oA12 LEU 68 HD23 0.35 -0.03 -0.06 -0.04 0.89 1.11 2g9oA12 TYR 69 H 0.23 0.27 0.08 -0.55 8.29 8.32 2g9oA12 TYR 69 HA 0.01 0.07 0.28 -0.75 4.56 4.18 2g9oA12 TYR 69 HB2 -0.01 0.10 0.11 -0.04 3.06 3.22 2g9oA12 TYR 69 HB3 -0.00 -0.07 -0.13 -0.04 2.98 2.73 2g9oA12 TYR 69 HD2 -0.01 -0.01 -0.46 -0.04 7.15 6.63 2g9oA12 TYR 69 HE2 -0.06 -0.01 -0.11 -0.04 6.85 6.63 2g9oA12 ARG 70 H -0.00 0.76 0.27 -0.55 8.46 8.94 2g9oA12 ARG 70 HA 0.03 0.11 0.56 -0.75 4.34 4.29 2g9oA12 ARG 70 HB2 0.01 0.14 0.21 -0.04 1.90 2.22 2g9oA12 ARG 70 HB3 -0.02 -0.35 0.43 -0.04 1.80 1.83 2g9oA12 ARG 70 HG2 0.01 0.03 0.05 -0.04 1.67 1.72 2g9oA12 ARG 70 HG3 0.00 -0.05 0.08 -0.04 1.67 1.66 2g9oA12 ARG 70 HD2 0.01 -0.08 -0.03 -0.04 3.22 3.08 2g9oA12 ARG 70 HD3 0.02 0.15 -0.21 -0.04 3.22 3.14 2g9oA12 VAL 71 H 0.06 0.56 0.01 -0.55 8.24 8.32 2g9oA12 VAL 71 HA 0.03 0.14 0.52 -0.75 4.13 4.07 2g9oA12 VAL 71 HB 0.07 -0.00 0.04 -0.04 2.12 2.18 2g9oA12 VAL 71 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.92 2g9oA12 VAL 71 HG23 0.11 0.03 -0.13 -0.04 0.95 0.92 2g9oA12 SER 72 H 0.08 0.52 0.38 -0.55 8.46 8.89 2g9oA12 SER 72 HA 0.06 0.07 0.76 -0.75 4.49 4.63 2g9oA12 SER 72 HB2 0.02 -0.09 -0.06 -0.04 3.95 3.78 2g9oA12 SER 72 HB3 0.02 0.01 0.02 -0.04 3.93 3.95 2g9oA12 ILE 73 H 0.05 0.16 0.16 -0.55 8.25 8.07 2g9oA12 ILE 73 HA -0.18 0.25 0.94 -0.75 4.18 4.44 2g9oA12 ILE 73 HB -0.03 -0.02 0.16 -0.04 1.89 1.96 2g9oA12 ILE 73 HG12 -0.09 0.06 0.02 -0.04 1.49 1.44 2g9oA12 ILE 73 HG13 0.14 -0.05 0.03 -0.04 1.21 1.29 2g9oA12 ILE 73 HG23 -0.19 0.02 -0.06 -0.04 0.93 0.66 2g9oA12 ILE 73 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 2g9oA12 THR 74 H -0.14 0.25 0.08 -0.55 8.28 7.92 2g9oA12 THR 74 HA -0.04 0.12 0.65 -0.75 4.39 4.37 2g9oA12 THR 74 HB -0.05 -0.02 0.05 -0.04 4.32 4.26 2g9oA12 THR 74 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 2g9oA12 SER 75 H -0.03 0.31 0.14 -0.55 8.46 8.33 2g9oA12 SER 75 HA -0.04 0.13 0.72 -0.75 4.49 4.54 2g9oA12 SER 75 HB2 -0.03 0.01 -0.14 -0.04 3.95 3.75 2g9oA12 SER 75 HB3 -0.03 0.07 -0.00 -0.04 3.93 3.93 2g9oA12 GLU 76 H -0.02 0.14 0.12 -0.55 8.60 8.29 2g9oA12 GLU 76 HA -0.01 0.09 0.71 -0.75 4.29 4.32 2g9oA12 GLU 76 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.14 2g9oA12 GLU 76 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.04 2g9oA12 GLU 76 HG2 -0.01 0.05 -0.12 -0.04 2.34 2.21 2g9oA12 GLU 76 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 2g9oA12 VAL 77 H -0.01 0.29 0.10 -0.55 8.24 8.06 2g9oA12 VAL 77 HA -0.01 0.16 0.34 -0.75 4.13 3.87 2g9oA12 VAL 77 HB -0.01 0.01 0.06 -0.04 2.12 2.14 2g9oA12 VAL 77 HG13 -0.01 0.04 -0.24 -0.04 0.97 0.72 2g9oA12 VAL 77 HG23 -0.01 0.02 0.04 -0.04 0.95 0.96