============================================================================= 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 3.181 -2.132 0.581 -99.200 -91.000 HIS 13 0.900 -0.046 7.922 -18.247 -99.200 -91.000 TYR 30 0.840 0.718 -6.329 10.073 -99.200 -91.000 TYR 47 0.840 4.211 -3.191 7.770 -99.200 -91.000 TYR 69 0.840 -2.719 0.439 -10.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ga7A28 ASN 1 HA -0.04 -0.03 0.17 -0.75 4.76 4.11 2ga7A28 ASN 1 HB2 -0.02 -0.01 0.05 -0.04 2.88 2.86 2ga7A28 ASN 1 HB3 -0.02 -0.01 0.10 -0.04 2.79 2.81 2ga7A28 ASN 1 HD21 -0.04 -0.02 0.03 -0.04 7.03 6.96 2ga7A28 ASN 1 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 2ga7A28 ASP 2 H -0.07 0.17 0.11 -0.55 8.40 8.06 2ga7A28 ASP 2 HA -0.16 0.10 0.78 -0.75 4.63 4.60 2ga7A28 ASP 2 HB2 -0.09 0.01 -0.01 -0.04 2.71 2.58 2ga7A28 ASP 2 HB3 -0.16 -0.10 -0.01 -0.04 2.70 2.39 2ga7A28 SER 3 H -0.38 0.56 0.37 -0.55 8.46 8.45 2ga7A28 SER 3 HA -0.18 0.17 0.66 -0.75 4.49 4.38 2ga7A28 SER 3 HB2 -0.37 -0.09 0.20 -0.04 3.95 3.65 2ga7A28 SER 3 HB3 -1.00 0.02 0.17 -0.04 3.93 3.07 2ga7A28 THR 4 H -0.13 0.22 0.20 -0.55 8.28 8.02 2ga7A28 THR 4 HA 0.03 0.27 0.66 -0.75 4.39 4.59 2ga7A28 THR 4 HB -0.01 -0.04 0.08 -0.04 4.32 4.30 2ga7A28 THR 4 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.07 2ga7A28 ALA 5 H 0.27 0.54 0.33 -0.55 8.40 8.99 2ga7A28 ALA 5 HA 0.04 0.16 0.90 -0.75 4.34 4.68 2ga7A28 ALA 5 HB3 0.10 0.02 0.06 -0.04 1.41 1.55 2ga7A28 THR 6 H -0.13 0.21 0.28 -0.55 8.28 8.09 2ga7A28 THR 6 HA 0.09 0.25 0.89 -0.75 4.39 4.87 2ga7A28 THR 6 HB -0.07 -0.04 0.13 -0.04 4.32 4.30 2ga7A28 THR 6 HG23 0.00 0.00 -0.16 -0.04 1.22 1.02 2ga7A28 PHE 7 H 0.24 0.70 0.32 -0.55 8.34 9.04 2ga7A28 PHE 7 HA -0.01 0.18 0.79 -0.75 4.62 4.84 2ga7A28 PHE 7 HB2 -0.03 -0.02 0.08 -0.04 3.15 3.14 2ga7A28 PHE 7 HB3 -0.03 -0.01 -0.09 -0.04 3.06 2.89 2ga7A28 PHE 7 HD2 -0.02 0.09 -0.24 -0.04 7.28 7.07 2ga7A28 PHE 7 HE2 -0.06 -0.04 -0.16 -0.04 7.38 7.08 2ga7A28 PHE 7 HZ -0.18 0.11 -0.11 -0.04 7.32 7.09 2ga7A28 ILE 8 H 0.03 0.68 0.23 -0.55 8.25 8.64 2ga7A28 ILE 8 HA 0.04 0.29 1.05 -0.75 4.18 4.81 2ga7A28 ILE 8 HB 0.02 0.06 0.28 -0.04 1.89 2.21 2ga7A28 ILE 8 HG12 -0.00 0.01 -0.11 -0.04 1.49 1.35 2ga7A28 ILE 8 HG13 0.01 -0.00 -0.02 -0.04 1.21 1.15 2ga7A28 ILE 8 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 2ga7A28 ILE 8 HD13 0.02 0.01 -0.13 -0.04 0.88 0.74 2ga7A28 ILE 9 H 0.03 0.73 0.17 -0.55 8.25 8.63 2ga7A28 ILE 9 HA 0.05 0.07 0.33 -0.75 4.18 3.87 2ga7A28 ILE 9 HB -0.08 0.04 0.04 -0.04 1.89 1.85 2ga7A28 ILE 9 HG12 -0.04 -0.02 -0.28 -0.04 1.49 1.12 2ga7A28 ILE 9 HG13 0.03 0.04 -0.42 -0.04 1.21 0.81 2ga7A28 ILE 9 HG23 -0.55 -0.01 -0.11 -0.04 0.93 0.22 2ga7A28 ILE 9 HD13 -0.10 -0.00 -0.13 -0.04 0.88 0.60 2ga7A28 ASP 10 H 0.11 0.38 -0.17 -0.55 8.40 8.17 2ga7A28 ASP 10 HA 0.12 0.11 0.63 -0.75 4.63 4.74 2ga7A28 ASP 10 HB2 0.07 0.10 0.12 -0.04 2.71 2.96 2ga7A28 ASP 10 HB3 0.07 0.03 0.09 -0.04 2.70 2.84 2ga7A28 GLY 11 H 0.21 0.31 0.06 -0.55 8.43 8.47 2ga7A28 GLY 11 HA2 -0.04 0.15 0.51 -0.51 4.01 4.11 2ga7A28 GLY 11 HA3 -0.31 -0.04 0.35 -0.51 4.01 3.49 2ga7A28 MET 12 H -0.10 0.07 0.06 -0.55 8.47 7.95 2ga7A28 MET 12 HA 0.04 0.00 0.35 -0.75 4.52 4.16 2ga7A28 MET 12 HB2 0.26 0.03 0.13 -0.04 2.15 2.53 2ga7A28 MET 12 HB3 0.11 -0.04 0.15 -0.04 2.03 2.20 2ga7A28 MET 12 HG2 -0.17 -0.01 0.06 -0.04 2.63 2.48 2ga7A28 MET 12 HG3 0.09 -0.01 0.06 -0.04 2.56 2.66 2ga7A28 MET 12 HE3 0.03 -0.02 0.07 -0.04 2.10 2.14 2ga7A28 HIS 13 H 0.18 0.04 0.19 -0.55 8.41 8.28 2ga7A28 HIS 13 HA 0.03 0.18 0.67 -0.75 4.63 4.76 2ga7A28 HIS 13 HB2 0.01 -0.06 0.19 -0.04 3.26 3.36 2ga7A28 HIS 13 HB3 0.01 0.01 0.06 -0.04 3.20 3.24 2ga7A28 HIS 13 HD2 0.01 0.11 -0.13 -0.04 6.97 6.91 2ga7A28 HIS 13 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2ga7A28 CYS 14 H 0.12 0.02 0.05 -0.55 8.50 8.14 2ga7A28 CYS 14 HA 0.05 0.21 0.81 -0.75 4.58 4.90 2ga7A28 CYS 14 HB2 0.04 -0.05 0.12 -0.04 2.97 3.04 2ga7A28 CYS 14 HB3 0.06 0.06 0.11 -0.04 2.97 3.16 2ga7A28 LYS 15 H 0.04 0.45 0.19 -0.55 8.42 8.55 2ga7A28 LYS 15 HA 0.08 0.11 0.83 -0.75 4.32 4.59 2ga7A28 LYS 15 HB2 0.02 0.32 0.17 -0.04 1.87 2.35 2ga7A28 LYS 15 HB3 0.01 -0.16 0.22 -0.04 1.79 1.81 2ga7A28 LYS 15 HG2 0.05 -0.05 0.01 -0.04 1.46 1.44 2ga7A28 LYS 15 HG3 0.13 -0.05 -0.12 -0.04 1.46 1.38 2ga7A28 LYS 15 HD2 0.05 0.02 -0.17 -0.04 1.69 1.55 2ga7A28 LYS 15 HD3 0.07 -0.21 -0.89 -0.04 1.68 0.60 2ga7A28 LYS 15 HE2 0.02 0.13 -0.13 -0.04 2.99 2.97 2ga7A28 LYS 15 HE3 0.01 -0.13 -0.45 -0.04 2.99 2.38 2ga7A28 SER 16 H 0.04 0.10 -0.27 -0.55 8.46 7.79 2ga7A28 SER 16 HA 0.01 0.03 0.38 -0.75 4.49 4.15 2ga7A28 SER 16 HB2 0.02 0.04 -0.00 -0.04 3.95 3.97 2ga7A28 SER 16 HB3 0.02 0.05 0.09 -0.04 3.93 4.04 2ga7A28 CYS 17 H 0.04 0.14 -0.43 -0.55 8.50 7.71 2ga7A28 CYS 17 HA 0.02 0.06 0.32 -0.75 4.58 4.22 2ga7A28 CYS 17 HB2 0.02 0.07 -0.10 -0.04 2.97 2.92 2ga7A28 CYS 17 HB3 0.04 0.06 -0.04 -0.04 2.97 2.99 2ga7A28 VAL 18 H -0.03 0.73 -0.34 -0.55 8.24 8.05 2ga7A28 VAL 18 HA -0.09 0.03 0.45 -0.75 4.13 3.77 2ga7A28 VAL 18 HB -0.04 -0.11 -0.10 -0.04 2.12 1.82 2ga7A28 VAL 18 HG13 -0.05 0.04 -0.03 -0.04 0.97 0.89 2ga7A28 VAL 18 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.67 2ga7A28 SER 19 H -0.02 0.73 -0.07 -0.55 8.46 8.56 2ga7A28 SER 19 HA -0.02 -0.00 0.32 -0.75 4.49 4.03 2ga7A28 SER 19 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 2ga7A28 SER 19 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 2ga7A28 ASN 20 H -0.02 0.20 -0.16 -0.55 8.53 8.01 2ga7A28 ASN 20 HA -0.02 0.04 0.35 -0.75 4.76 4.39 2ga7A28 ASN 20 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.89 2ga7A28 ASN 20 HB3 -0.01 0.08 0.10 -0.04 2.79 2.92 2ga7A28 ASN 20 HD21 -0.03 0.38 0.08 -0.04 7.03 7.43 2ga7A28 ASN 20 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 2ga7A28 ILE 21 H -0.05 0.21 -0.46 -0.55 8.25 7.40 2ga7A28 ILE 21 HA -0.06 0.09 0.62 -0.75 4.18 4.07 2ga7A28 ILE 21 HB -0.10 0.04 0.07 -0.04 1.89 1.85 2ga7A28 ILE 21 HG12 -0.09 0.16 -0.03 -0.04 1.49 1.49 2ga7A28 ILE 21 HG13 -0.12 -0.08 -0.12 -0.04 1.21 0.85 2ga7A28 ILE 21 HG23 -0.14 -0.03 -0.08 -0.04 0.93 0.64 2ga7A28 ILE 21 HD13 -0.06 -0.01 -0.28 -0.04 0.88 0.49 2ga7A28 GLU 22 H -0.05 0.50 0.00 -0.55 8.60 8.51 2ga7A28 GLU 22 HA -0.05 -0.01 0.34 -0.75 4.29 3.82 2ga7A28 GLU 22 HB2 -0.02 -0.09 0.07 -0.04 2.09 2.00 2ga7A28 GLU 22 HB3 -0.03 0.06 0.07 -0.04 1.99 2.05 2ga7A28 GLU 22 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 2ga7A28 GLU 22 HG3 -0.02 0.10 0.20 -0.04 2.34 2.58 2ga7A28 SER 23 H -0.02 0.59 0.05 -0.55 8.46 8.53 2ga7A28 SER 23 HA -0.01 0.02 0.08 -0.75 4.49 3.82 2ga7A28 SER 23 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 2ga7A28 SER 23 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 2ga7A28 THR 24 H -0.03 0.22 -0.44 -0.55 8.28 7.48 2ga7A28 THR 24 HA -0.02 0.08 0.51 -0.75 4.39 4.20 2ga7A28 THR 24 HB -0.02 0.04 0.08 -0.04 4.32 4.38 2ga7A28 THR 24 HG23 -0.04 0.02 0.03 -0.04 1.22 1.18 2ga7A28 LEU 25 H -0.04 0.46 -0.08 -0.55 8.37 8.16 2ga7A28 LEU 25 HA -0.03 -0.01 0.43 -0.75 4.35 3.98 2ga7A28 LEU 25 HB2 -0.07 0.13 0.17 -0.04 1.64 1.83 2ga7A28 LEU 25 HB3 -0.07 -0.08 -0.02 -0.04 1.64 1.44 2ga7A28 LEU 25 HG -0.11 0.14 0.10 -0.04 1.64 1.73 2ga7A28 LEU 25 HD13 -0.23 -0.03 -0.08 -0.04 0.93 0.55 2ga7A28 LEU 25 HD23 -0.12 -0.02 0.00 -0.04 0.89 0.72 2ga7A28 SER 26 H -0.02 0.61 -0.22 -0.55 8.46 8.29 2ga7A28 SER 26 HA 0.00 -0.05 0.17 -0.75 4.49 3.85 2ga7A28 SER 26 HB2 -0.00 -0.09 0.02 -0.04 3.95 3.84 2ga7A28 SER 26 HB3 -0.01 0.11 -0.03 -0.04 3.93 3.97 2ga7A28 ALA 27 H 0.00 0.30 -0.74 -0.55 8.40 7.41 2ga7A28 ALA 27 HA 0.01 0.13 0.55 -0.75 4.34 4.27 2ga7A28 ALA 27 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 2ga7A28 LEU 28 H 0.03 0.38 -0.18 -0.55 8.37 8.05 2ga7A28 LEU 28 HA 0.03 0.10 0.77 -0.75 4.35 4.50 2ga7A28 LEU 28 HB2 0.06 0.13 0.17 -0.04 1.64 1.96 2ga7A28 LEU 28 HB3 0.08 -0.11 0.01 -0.04 1.64 1.57 2ga7A28 LEU 28 HG 0.01 0.19 0.04 -0.04 1.64 1.83 2ga7A28 LEU 28 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.81 2ga7A28 LEU 28 HD23 0.00 0.00 -0.08 -0.04 0.89 0.77 2ga7A28 GLN 29 H 0.04 0.21 0.18 -0.55 8.47 8.36 2ga7A28 GLN 29 HA 0.06 0.15 0.20 -0.75 4.36 4.02 2ga7A28 GLN 29 HB2 0.04 -0.03 0.15 -0.04 2.15 2.26 2ga7A28 GLN 29 HB3 0.05 0.01 0.16 -0.04 2.02 2.20 2ga7A28 GLN 29 HG2 0.02 -0.02 0.06 -0.04 2.40 2.43 2ga7A28 GLN 29 HG3 0.03 0.02 0.06 -0.04 2.39 2.46 2ga7A28 GLN 29 HE21 0.01 -0.07 0.09 -0.04 6.97 6.96 2ga7A28 GLN 29 HE22 0.02 0.29 0.13 -0.04 7.69 8.08 2ga7A28 TYR 30 H 0.19 0.09 -0.81 -0.55 8.29 7.21 2ga7A28 TYR 30 HA 0.05 0.17 0.76 -0.75 4.56 4.78 2ga7A28 TYR 30 HB2 0.05 0.04 0.02 -0.04 3.06 3.13 2ga7A28 TYR 30 HB3 0.04 -0.02 -0.03 -0.04 2.98 2.93 2ga7A28 TYR 30 HD2 0.06 0.06 -0.00 -0.04 7.15 7.23 2ga7A28 TYR 30 HE2 0.02 0.06 -0.05 -0.04 6.85 6.83 2ga7A28 VAL 31 H 0.11 0.67 0.23 -0.55 8.24 8.70 2ga7A28 VAL 31 HA 0.01 0.02 1.10 -0.75 4.13 4.50 2ga7A28 VAL 31 HB 0.07 0.14 0.22 -0.04 2.12 2.51 2ga7A28 VAL 31 HG13 0.12 -0.04 -0.10 -0.04 0.97 0.91 2ga7A28 VAL 31 HG23 0.04 0.01 -0.12 -0.04 0.95 0.83 2ga7A28 SER 32 H 0.00 0.49 0.23 -0.55 8.46 8.64 2ga7A28 SER 32 HA 0.00 0.19 0.81 -0.75 4.49 4.74 2ga7A28 SER 32 HB2 -0.03 -0.02 -0.14 -0.04 3.95 3.72 2ga7A28 SER 32 HB3 -0.02 -0.04 -0.11 -0.04 3.93 3.72 2ga7A28 SER 33 H 0.02 0.29 0.30 -0.55 8.46 8.53 2ga7A28 SER 33 HA 0.01 0.15 0.61 -0.75 4.49 4.51 2ga7A28 SER 33 HB2 0.00 0.06 0.14 -0.04 3.95 4.11 2ga7A28 SER 33 HB3 -0.00 0.05 -0.38 -0.04 3.93 3.56 2ga7A28 ILE 34 H 0.01 0.40 0.24 -0.55 8.25 8.35 2ga7A28 ILE 34 HA 0.02 0.11 0.87 -0.75 4.18 4.43 2ga7A28 ILE 34 HB 0.00 0.05 -0.24 -0.04 1.89 1.66 2ga7A28 ILE 34 HG12 -0.02 0.04 -0.00 -0.04 1.49 1.46 2ga7A28 ILE 34 HG13 -0.02 0.14 0.04 -0.04 1.21 1.32 2ga7A28 ILE 34 HG23 -0.00 0.00 -0.05 -0.04 0.93 0.84 2ga7A28 ILE 34 HD13 -0.02 -0.01 0.04 -0.04 0.88 0.84 2ga7A28 VAL 35 H 0.02 0.60 0.21 -0.55 8.24 8.52 2ga7A28 VAL 35 HA 0.01 0.13 0.80 -0.75 4.13 4.31 2ga7A28 VAL 35 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 2ga7A28 VAL 35 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 2ga7A28 VAL 35 HG23 0.03 0.04 -0.49 -0.04 0.95 0.49 2ga7A28 VAL 36 H -0.00 0.12 0.11 -0.55 8.24 7.92 2ga7A28 VAL 36 HA 0.00 0.06 0.80 -0.75 4.13 4.24 2ga7A28 VAL 36 HB -0.02 -0.03 0.11 -0.04 2.12 2.14 2ga7A28 VAL 36 HG13 -0.01 -0.01 -0.29 -0.04 0.97 0.61 2ga7A28 VAL 36 HG23 -0.04 0.04 0.02 -0.04 0.95 0.93 2ga7A28 SER 37 H 0.00 0.65 0.36 -0.55 8.46 8.92 2ga7A28 SER 37 HA 0.00 0.06 0.73 -0.75 4.49 4.52 2ga7A28 SER 37 HB2 0.01 -0.19 0.09 -0.04 3.95 3.81 2ga7A28 SER 37 HB3 0.00 -0.03 0.10 -0.04 3.93 3.97 2ga7A28 LEU 38 H 0.00 0.09 0.13 -0.55 8.37 8.04 2ga7A28 LEU 38 HA -0.00 0.29 0.52 -0.75 4.35 4.41 2ga7A28 LEU 38 HB2 0.00 0.02 -0.22 -0.04 1.64 1.40 2ga7A28 LEU 38 HB3 -0.00 -0.00 -0.09 -0.04 1.64 1.50 2ga7A28 LEU 38 HG 0.00 -0.05 -0.05 -0.04 1.64 1.50 2ga7A28 LEU 38 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 2ga7A28 LEU 38 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2ga7A28 GLU 39 H 0.00 -0.08 0.13 -0.55 8.60 8.10 2ga7A28 GLU 39 HA 0.01 0.11 0.69 -0.75 4.29 4.34 2ga7A28 GLU 39 HB2 0.00 0.08 0.11 -0.04 2.09 2.24 2ga7A28 GLU 39 HB3 0.00 -0.01 0.14 -0.04 1.99 2.09 2ga7A28 GLU 39 HG2 0.00 0.07 -0.02 -0.04 2.34 2.35 2ga7A28 GLU 39 HG3 0.00 0.06 0.06 -0.04 2.34 2.42 2ga7A28 ASN 40 H 0.00 -0.14 -0.21 -0.55 8.53 7.64 2ga7A28 ASN 40 HA -0.00 0.21 0.54 -0.75 4.76 4.75 2ga7A28 ASN 40 HB2 0.00 -0.04 0.02 -0.04 2.88 2.82 2ga7A28 ASN 40 HB3 0.01 -0.13 0.13 -0.04 2.79 2.76 2ga7A28 ASN 40 HD21 0.00 -0.13 0.00 -0.04 7.03 6.87 2ga7A28 ASN 40 HD22 0.00 0.07 -0.03 -0.04 7.74 7.74 2ga7A28 ARG 41 H 0.01 0.10 0.05 -0.55 8.46 8.06 2ga7A28 ARG 41 HA 0.02 0.28 0.76 -0.75 4.34 4.64 2ga7A28 ARG 41 HB2 0.02 -0.03 0.02 -0.04 1.90 1.87 2ga7A28 ARG 41 HB3 0.04 -0.07 -0.03 -0.04 1.80 1.69 2ga7A28 ARG 41 HG2 0.03 0.18 -0.33 -0.04 1.67 1.50 2ga7A28 ARG 41 HG3 0.01 -0.03 -0.14 -0.04 1.67 1.48 2ga7A28 ARG 41 HD2 0.04 -0.06 -0.06 -0.04 3.22 3.09 2ga7A28 ARG 41 HD3 0.08 0.16 -0.06 -0.04 3.22 3.36 2ga7A28 SER 42 H 0.01 0.22 -0.15 -0.55 8.46 7.99 2ga7A28 SER 42 HA 0.03 0.25 0.88 -0.75 4.49 4.90 2ga7A28 SER 42 HB2 0.03 0.06 -0.09 -0.04 3.95 3.90 2ga7A28 SER 42 HB3 0.02 0.03 -0.08 -0.04 3.93 3.85 2ga7A28 ALA 43 H 0.08 0.68 0.37 -0.55 8.40 8.98 2ga7A28 ALA 43 HA 0.02 0.03 0.94 -0.75 4.34 4.58 2ga7A28 ALA 43 HB3 0.00 0.02 0.05 -0.04 1.41 1.43 2ga7A28 ILE 44 H 0.05 0.41 0.05 -0.55 8.25 8.21 2ga7A28 ILE 44 HA 0.15 0.32 1.03 -0.75 4.18 4.93 2ga7A28 ILE 44 HB 0.04 0.06 0.10 -0.04 1.89 2.06 2ga7A28 ILE 44 HG12 0.04 0.02 -0.12 -0.04 1.49 1.38 2ga7A28 ILE 44 HG13 0.03 -0.00 -0.05 -0.04 1.21 1.15 2ga7A28 ILE 44 HG23 0.06 0.01 -0.05 -0.04 0.93 0.90 2ga7A28 ILE 44 HD13 0.05 0.00 -0.15 -0.04 0.88 0.74 2ga7A28 VAL 45 H 0.17 0.53 0.29 -0.55 8.24 8.69 2ga7A28 VAL 45 HA 0.07 0.07 0.78 -0.75 4.13 4.29 2ga7A28 VAL 45 HB 0.20 -0.06 -0.06 -0.04 2.12 2.16 2ga7A28 VAL 45 HG13 0.06 0.03 -0.04 -0.04 0.97 0.98 2ga7A28 VAL 45 HG23 -0.04 -0.02 -0.35 -0.04 0.95 0.51 2ga7A28 VAL 46 H 0.07 0.64 0.19 -0.55 8.24 8.59 2ga7A28 VAL 46 HA -0.02 0.28 0.87 -0.75 4.13 4.51 2ga7A28 VAL 46 HB -0.01 -0.12 0.08 -0.04 2.12 2.04 2ga7A28 VAL 46 HG13 -0.08 0.02 -0.15 -0.04 0.97 0.72 2ga7A28 VAL 46 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.90 2ga7A28 TYR 47 H -0.44 0.27 0.18 -0.55 8.29 7.75 2ga7A28 TYR 47 HA -0.22 0.17 0.83 -0.75 4.56 4.58 2ga7A28 TYR 47 HB2 -0.68 0.13 0.03 -0.04 3.06 2.50 2ga7A28 TYR 47 HB3 -0.15 0.06 -0.35 -0.04 2.98 2.49 2ga7A28 TYR 47 HD2 -0.56 0.04 -0.37 -0.04 7.15 6.22 2ga7A28 TYR 47 HE2 0.04 0.01 -0.13 -0.04 6.85 6.73 2ga7A28 ASN 48 H -0.77 0.59 0.25 -0.55 8.53 8.06 2ga7A28 ASN 48 HA -0.26 0.11 0.53 -0.75 4.76 4.39 2ga7A28 ASN 48 HB2 -0.08 0.09 0.08 -0.04 2.88 2.92 2ga7A28 ASN 48 HB3 0.08 -0.04 0.26 -0.04 2.79 3.05 2ga7A28 ASN 48 HD21 -0.07 -0.09 -0.13 -0.04 7.03 6.70 2ga7A28 ASN 48 HD22 -0.04 0.29 0.03 -0.04 7.74 7.97 2ga7A28 ALA 49 H -0.37 0.27 0.23 -0.55 8.40 7.98 2ga7A28 ALA 49 HA 0.20 0.15 0.28 -0.75 4.34 4.22 2ga7A28 ALA 49 HB3 -0.07 0.01 0.16 -0.04 1.41 1.47 2ga7A28 SER 50 H 0.11 0.71 -0.00 -0.55 8.46 8.73 2ga7A28 SER 50 HA 0.03 0.10 0.33 -0.75 4.49 4.20 2ga7A28 SER 50 HB2 0.04 0.01 0.18 -0.04 3.95 4.14 2ga7A28 SER 50 HB3 0.05 0.04 0.07 -0.04 3.93 4.05 2ga7A28 SER 51 H 0.08 0.49 -0.65 -0.55 8.46 7.84 2ga7A28 SER 51 HA 0.06 0.01 0.24 -0.75 4.49 4.05 2ga7A28 SER 51 HB2 0.03 -0.01 -0.09 -0.04 3.95 3.85 2ga7A28 SER 51 HB3 0.04 0.11 0.28 -0.04 3.93 4.31 2ga7A28 VAL 52 H 0.12 0.07 -0.46 -0.55 8.24 7.43 2ga7A28 VAL 52 HA 0.04 0.06 0.60 -0.75 4.13 4.08 2ga7A28 VAL 52 HB 0.24 0.03 0.03 -0.04 2.12 2.38 2ga7A28 VAL 52 HG13 -0.18 0.01 -0.13 -0.04 0.97 0.63 2ga7A28 VAL 52 HG23 0.05 0.03 -0.03 -0.04 0.95 0.95 2ga7A28 THR 53 H 0.02 0.14 0.09 -0.55 8.28 7.99 2ga7A28 THR 53 HA 0.06 0.07 0.28 -0.75 4.39 4.04 2ga7A28 THR 53 HB 0.00 -0.11 -0.02 -0.04 4.32 4.15 2ga7A28 THR 53 HG23 0.01 0.04 0.06 -0.04 1.22 1.27 2ga7A28 PRO 54 HA 0.14 0.15 0.41 -0.51 4.44 4.63 2ga7A28 PRO 54 HB2 0.07 0.05 0.03 -0.04 2.28 2.39 2ga7A28 PRO 54 HB3 0.31 0.08 0.09 -0.04 2.02 2.47 2ga7A28 PRO 54 HG2 0.07 -0.03 0.03 -0.04 2.03 2.06 2ga7A28 PRO 54 HG3 0.11 0.01 0.07 -0.04 2.03 2.18 2ga7A28 PRO 54 HD2 0.08 0.05 0.11 -0.04 3.68 3.88 2ga7A28 PRO 54 HD3 0.14 0.31 0.03 -0.04 3.65 4.09 2ga7A28 GLU 55 H 0.06 0.18 -0.24 -0.55 8.60 8.06 2ga7A28 GLU 55 HA 0.18 0.06 0.35 -0.75 4.29 4.13 2ga7A28 GLU 55 HB2 0.08 0.04 0.07 -0.04 2.09 2.24 2ga7A28 GLU 55 HB3 0.05 0.02 0.03 -0.04 1.99 2.04 2ga7A28 GLU 55 HG2 0.03 -0.01 -0.17 -0.04 2.34 2.16 2ga7A28 GLU 55 HG3 0.03 0.12 -0.05 -0.04 2.34 2.39 2ga7A28 SER 56 H 0.02 0.27 -0.75 -0.55 8.46 7.45 2ga7A28 SER 56 HA -0.03 0.06 0.37 -0.75 4.49 4.14 2ga7A28 SER 56 HB2 -0.08 0.15 0.04 -0.04 3.95 4.03 2ga7A28 SER 56 HB3 -0.02 0.02 -0.04 -0.04 3.93 3.85 2ga7A28 LEU 57 H -0.04 0.36 -0.31 -0.55 8.37 7.83 2ga7A28 LEU 57 HA -0.22 0.10 0.38 -0.75 4.35 3.86 2ga7A28 LEU 57 HB2 -0.22 0.13 0.08 -0.04 1.64 1.59 2ga7A28 LEU 57 HB3 -0.96 -0.01 -0.07 -0.04 1.64 0.56 2ga7A28 LEU 57 HG -0.20 0.02 -0.06 -0.04 1.64 1.36 2ga7A28 LEU 57 HD13 -0.06 0.03 -0.09 -0.04 0.93 0.76 2ga7A28 LEU 57 HD23 -0.29 0.01 -0.11 -0.04 0.89 0.45 2ga7A28 ARG 58 H 0.07 0.12 -0.29 -0.55 8.46 7.81 2ga7A28 ARG 58 HA 0.04 -0.00 0.38 -0.75 4.34 4.00 2ga7A28 ARG 58 HB2 0.31 -0.07 0.08 -0.04 1.90 2.18 2ga7A28 ARG 58 HB3 0.10 0.17 0.11 -0.04 1.80 2.14 2ga7A28 ARG 58 HG2 0.07 -0.03 -0.12 -0.04 1.67 1.55 2ga7A28 ARG 58 HG3 0.16 -0.04 -0.01 -0.04 1.67 1.74 2ga7A28 ARG 58 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.24 2ga7A28 ARG 58 HD3 0.06 0.01 -0.02 -0.04 3.22 3.22 2ga7A28 LYS 59 H -0.01 0.51 -0.23 -0.55 8.42 8.14 2ga7A28 LYS 59 HA -0.00 -0.02 0.26 -0.75 4.32 3.81 2ga7A28 LYS 59 HB2 -0.03 0.20 0.10 -0.04 1.87 2.10 2ga7A28 LYS 59 HB3 -0.02 0.00 -0.03 -0.04 1.79 1.70 2ga7A28 LYS 59 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.38 2ga7A28 LYS 59 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 2ga7A28 LYS 59 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.55 2ga7A28 LYS 59 HD3 -0.00 0.00 -0.21 -0.04 1.68 1.43 2ga7A28 LYS 59 HE2 0.00 0.02 -0.07 -0.04 2.99 2.91 2ga7A28 LYS 59 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.83 2ga7A28 ALA 60 H -0.09 0.32 -0.55 -0.55 8.40 7.53 2ga7A28 ALA 60 HA -0.05 0.06 0.42 -0.75 4.34 4.02 2ga7A28 ALA 60 HB3 -0.11 0.03 0.08 -0.04 1.41 1.37 2ga7A28 ILE 61 H -0.10 0.36 -0.04 -0.55 8.25 7.91 2ga7A28 ILE 61 HA -0.10 0.03 0.40 -0.75 4.18 3.76 2ga7A28 ILE 61 HB -0.04 0.11 0.12 -0.04 1.89 2.04 2ga7A28 ILE 61 HG12 -0.13 -0.04 -0.08 -0.04 1.49 1.21 2ga7A28 ILE 61 HG13 -0.18 -0.02 -0.03 -0.04 1.21 0.94 2ga7A28 ILE 61 HG23 -0.13 -0.01 -0.17 -0.04 0.93 0.57 2ga7A28 ILE 61 HD13 -0.21 -0.01 -0.03 -0.04 0.88 0.60 2ga7A28 GLU 62 H -0.01 0.51 -0.20 -0.55 8.60 8.36 2ga7A28 GLU 62 HA 0.06 -0.02 0.07 -0.75 4.29 3.64 2ga7A28 GLU 62 HB2 0.01 0.11 -0.01 -0.04 2.09 2.15 2ga7A28 GLU 62 HB3 0.03 -0.04 0.02 -0.04 1.99 1.95 2ga7A28 GLU 62 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 2ga7A28 GLU 62 HG3 0.03 -0.02 -0.16 -0.04 2.34 2.15 2ga7A28 ALA 63 H -0.01 0.33 -0.52 -0.55 8.40 7.66 2ga7A28 ALA 63 HA 0.01 0.07 0.70 -0.75 4.34 4.37 2ga7A28 ALA 63 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2ga7A28 VAL 64 H 0.01 0.37 -0.21 -0.55 8.24 7.87 2ga7A28 VAL 64 HA 0.02 0.11 0.81 -0.75 4.13 4.31 2ga7A28 VAL 64 HB 0.00 -0.02 0.06 -0.04 2.12 2.12 2ga7A28 VAL 64 HG13 -0.00 -0.00 0.06 -0.04 0.97 0.98 2ga7A28 VAL 64 HG23 0.05 -0.03 -0.01 -0.04 0.95 0.92 2ga7A28 SER 65 H 0.09 0.48 -0.09 -0.55 8.46 8.40 2ga7A28 SER 65 HA 0.06 0.18 0.45 -0.75 4.49 4.43 2ga7A28 SER 65 HB2 0.24 -0.15 0.04 -0.04 3.95 4.04 2ga7A28 SER 65 HB3 0.04 0.01 0.05 -0.04 3.93 4.00 2ga7A28 PRO 66 HA 0.05 -0.05 0.42 -0.51 4.44 4.35 2ga7A28 PRO 66 HB2 0.02 -0.04 0.03 -0.04 2.28 2.26 2ga7A28 PRO 66 HB3 0.02 0.14 0.15 -0.04 2.02 2.29 2ga7A28 PRO 66 HG2 0.02 -0.05 0.12 -0.04 2.03 2.08 2ga7A28 PRO 66 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2ga7A28 PRO 66 HD2 0.03 0.06 0.06 -0.04 3.68 3.79 2ga7A28 PRO 66 HD3 0.03 0.30 -0.04 -0.04 3.65 3.90 2ga7A28 GLY 67 H 0.06 0.14 0.23 -0.55 8.43 8.31 2ga7A28 GLY 67 HA2 0.04 0.04 0.36 -0.51 4.01 3.94 2ga7A28 GLY 67 HA3 0.02 0.10 0.34 -0.51 4.01 3.96 2ga7A28 LEU 68 H 0.01 0.29 -0.75 -0.55 8.37 7.37 2ga7A28 LEU 68 HA -0.06 0.10 0.60 -0.75 4.35 4.25 2ga7A28 LEU 68 HB2 -0.21 -0.06 0.02 -0.04 1.64 1.35 2ga7A28 LEU 68 HB3 -0.08 0.00 0.04 -0.04 1.64 1.56 2ga7A28 LEU 68 HG -0.08 0.06 -0.13 -0.04 1.64 1.46 2ga7A28 LEU 68 HD13 -0.15 -0.02 -0.05 -0.04 0.93 0.67 2ga7A28 LEU 68 HD23 -0.02 0.05 -0.11 -0.04 0.89 0.78 2ga7A28 TYR 69 H 0.11 0.18 -0.21 -0.55 8.29 7.83 2ga7A28 TYR 69 HA 0.02 0.24 0.67 -0.75 4.56 4.73 2ga7A28 TYR 69 HB2 0.02 0.03 -0.00 -0.04 3.06 3.06 2ga7A28 TYR 69 HB3 0.03 -0.08 -0.25 -0.04 2.98 2.64 2ga7A28 TYR 69 HD2 0.02 0.07 -0.36 -0.04 7.15 6.84 2ga7A28 TYR 69 HE2 0.02 0.07 -0.06 -0.04 6.85 6.83 2ga7A28 ARG 70 H 0.13 0.79 0.12 -0.55 8.46 8.95 2ga7A28 ARG 70 HA 0.06 0.09 0.37 -0.75 4.34 4.11 2ga7A28 ARG 70 HB2 0.08 -0.01 0.30 -0.04 1.90 2.22 2ga7A28 ARG 70 HB3 0.05 -0.06 0.22 -0.04 1.80 1.97 2ga7A28 ARG 70 HG2 0.03 -0.04 0.05 -0.04 1.67 1.67 2ga7A28 ARG 70 HG3 0.04 0.10 0.06 -0.04 1.67 1.83 2ga7A28 ARG 70 HD2 0.04 0.10 0.03 -0.04 3.22 3.35 2ga7A28 ARG 70 HD3 0.04 -0.09 0.07 -0.04 3.22 3.19 2ga7A28 VAL 71 H 0.11 0.65 -0.20 -0.55 8.24 8.26 2ga7A28 VAL 71 HA 0.08 0.19 0.38 -0.75 4.13 4.03 2ga7A28 VAL 71 HB 0.12 -0.06 -0.07 -0.04 2.12 2.07 2ga7A28 VAL 71 HG13 0.06 -0.03 -0.13 -0.04 0.97 0.83 2ga7A28 VAL 71 HG23 0.09 0.04 0.09 -0.04 0.95 1.13 2ga7A28 SER 72 H 0.05 0.69 0.52 -0.55 8.46 9.17 2ga7A28 SER 72 HA 0.00 0.09 0.87 -0.75 4.49 4.70 2ga7A28 SER 72 HB2 0.01 -0.08 0.30 -0.04 3.95 4.13 2ga7A28 SER 72 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.97 2ga7A28 ILE 73 H -0.04 0.23 0.18 -0.55 8.25 8.07 2ga7A28 ILE 73 HA -0.32 0.21 0.81 -0.75 4.18 4.13 2ga7A28 ILE 73 HB -0.10 0.01 0.02 -0.04 1.89 1.79 2ga7A28 ILE 73 HG12 0.03 0.21 -0.32 -0.04 1.49 1.37 2ga7A28 ILE 73 HG13 0.12 -0.04 -0.11 -0.04 1.21 1.14 2ga7A28 ILE 73 HG23 -0.67 -0.00 -0.27 -0.04 0.93 -0.05 2ga7A28 ILE 73 HD13 0.08 -0.00 -0.37 -0.04 0.88 0.55 2ga7A28 THR 74 H -0.37 0.62 0.29 -0.55 8.28 8.28 2ga7A28 THR 74 HA -0.09 0.12 0.86 -0.75 4.39 4.52 2ga7A28 THR 74 HB -0.07 0.04 0.18 -0.04 4.32 4.43 2ga7A28 THR 74 HG23 -0.08 0.03 0.07 -0.04 1.22 1.20 2ga7A28 SER 75 H -0.07 0.45 0.05 -0.55 8.46 8.35 2ga7A28 SER 75 HA -0.01 0.08 0.62 -0.75 4.49 4.42 2ga7A28 SER 75 HB2 -0.00 -0.06 -0.11 -0.04 3.95 3.74 2ga7A28 SER 75 HB3 -0.08 0.08 -0.23 -0.04 3.93 3.65 2ga7A28 GLU 76 H 0.02 0.19 0.08 -0.55 8.60 8.35 2ga7A28 GLU 76 HA 0.00 0.10 0.15 -0.75 4.29 3.79 2ga7A28 GLU 76 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 2ga7A28 GLU 76 HB3 0.02 0.05 0.18 -0.04 1.99 2.20 2ga7A28 GLU 76 HG2 0.02 0.06 0.05 -0.04 2.34 2.42 2ga7A28 GLU 76 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 2ga7A28 VAL 77 H 0.01 0.42 -0.59 -0.55 8.24 7.53 2ga7A28 VAL 77 HA 0.01 0.21 0.59 -0.75 4.13 4.18 2ga7A28 VAL 77 HB 0.02 -0.07 -0.08 -0.04 2.12 1.95 2ga7A28 VAL 77 HG13 0.02 0.02 0.01 -0.04 0.97 0.97 2ga7A28 VAL 77 HG23 0.03 0.01 -0.28 -0.04 0.95 0.66