============================================================================= 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 3.151 -2.547 0.872 -99.200 -91.000 HIS 13 0.900 -1.289 3.807 -18.904 -99.200 -91.000 TYR 30 0.840 -0.516 -6.481 11.242 -99.200 -91.000 TYR 47 0.840 3.793 -3.103 8.226 -99.200 -91.000 TYR 69 0.840 -4.603 -0.249 -9.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ga7A17 ASN 1 HA -0.03 -0.01 0.18 -0.75 4.76 4.14 2ga7A17 ASN 1 HB2 -0.03 -0.02 0.06 -0.04 2.88 2.85 2ga7A17 ASN 1 HB3 -0.04 -0.02 0.09 -0.04 2.79 2.78 2ga7A17 ASN 1 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 2ga7A17 ASN 1 HD22 -0.04 -0.02 -0.01 -0.04 7.74 7.63 2ga7A17 ASP 2 H -0.04 0.10 0.07 -0.55 8.40 7.97 2ga7A17 ASP 2 HA -0.12 0.07 0.64 -0.75 4.63 4.47 2ga7A17 ASP 2 HB2 -0.04 -0.03 -0.01 -0.04 2.71 2.59 2ga7A17 ASP 2 HB3 -0.08 -0.02 0.07 -0.04 2.70 2.63 2ga7A17 SER 3 H -0.31 0.61 0.41 -0.55 8.46 8.63 2ga7A17 SER 3 HA -0.14 0.15 0.86 -0.75 4.49 4.60 2ga7A17 SER 3 HB2 -0.36 -0.08 0.19 -0.04 3.95 3.66 2ga7A17 SER 3 HB3 -0.90 -0.04 0.01 -0.04 3.93 2.95 2ga7A17 THR 4 H -0.04 0.20 0.22 -0.55 8.28 8.12 2ga7A17 THR 4 HA 0.12 0.27 1.01 -0.75 4.39 5.03 2ga7A17 THR 4 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 2ga7A17 THR 4 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13 2ga7A17 ALA 5 H 0.27 0.63 0.37 -0.55 8.40 9.12 2ga7A17 ALA 5 HA 0.06 0.17 0.67 -0.75 4.34 4.49 2ga7A17 ALA 5 HB3 0.15 0.00 -0.03 -0.04 1.41 1.50 2ga7A17 THR 6 H -0.12 0.28 0.22 -0.55 8.28 8.11 2ga7A17 THR 6 HA 0.12 0.29 0.95 -0.75 4.39 4.99 2ga7A17 THR 6 HB -0.04 -0.02 0.11 -0.04 4.32 4.33 2ga7A17 THR 6 HG23 0.02 -0.00 -0.20 -0.04 1.22 0.99 2ga7A17 PHE 7 H 0.27 0.77 0.30 -0.55 8.34 9.12 2ga7A17 PHE 7 HA -0.00 0.29 0.89 -0.75 4.62 5.05 2ga7A17 PHE 7 HB2 -0.01 -0.04 0.03 -0.04 3.15 3.09 2ga7A17 PHE 7 HB3 -0.01 0.01 -0.11 -0.04 3.06 2.91 2ga7A17 PHE 7 HD2 -0.02 0.08 -0.22 -0.04 7.28 7.08 2ga7A17 PHE 7 HE2 -0.09 -0.03 -0.21 -0.04 7.38 7.01 2ga7A17 PHE 7 HZ -0.14 0.12 -0.07 -0.04 7.32 7.19 2ga7A17 ILE 8 H 0.04 0.86 0.29 -0.55 8.25 8.88 2ga7A17 ILE 8 HA 0.04 0.30 1.07 -0.75 4.18 4.83 2ga7A17 ILE 8 HB 0.00 -0.02 0.23 -0.04 1.89 2.07 2ga7A17 ILE 8 HG12 -0.01 -0.01 -0.13 -0.04 1.49 1.30 2ga7A17 ILE 8 HG13 -0.00 -0.01 -0.03 -0.04 1.21 1.13 2ga7A17 ILE 8 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 2ga7A17 ILE 8 HD13 0.02 0.00 -0.13 -0.04 0.88 0.73 2ga7A17 ILE 9 H 0.01 0.53 0.04 -0.55 8.25 8.28 2ga7A17 ILE 9 HA 0.01 0.01 0.25 -0.75 4.18 3.69 2ga7A17 ILE 9 HB -0.04 0.00 -0.01 -0.04 1.89 1.80 2ga7A17 ILE 9 HG12 0.06 0.00 -0.24 -0.04 1.49 1.26 2ga7A17 ILE 9 HG13 0.08 0.01 -0.48 -0.04 1.21 0.78 2ga7A17 ILE 9 HG23 -0.16 -0.01 -0.25 -0.04 0.93 0.46 2ga7A17 ILE 9 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.71 2ga7A17 ASP 10 H -0.02 0.21 -0.09 -0.55 8.40 7.95 2ga7A17 ASP 10 HA -0.09 0.22 0.93 -0.75 4.63 4.93 2ga7A17 ASP 10 HB2 -0.02 0.06 0.09 -0.04 2.71 2.80 2ga7A17 ASP 10 HB3 -0.04 0.02 0.12 -0.04 2.70 2.76 2ga7A17 GLY 11 H -0.23 0.35 0.03 -0.55 8.43 8.04 2ga7A17 GLY 11 HA2 -0.05 0.18 0.72 -0.51 4.01 4.35 2ga7A17 GLY 11 HA3 -0.93 0.01 0.16 -0.51 4.01 2.73 2ga7A17 MET 12 H 0.05 0.23 0.02 -0.55 8.47 8.23 2ga7A17 MET 12 HA 0.02 0.09 0.36 -0.75 4.52 4.22 2ga7A17 MET 12 HB2 0.01 -0.02 -0.46 -0.04 2.15 1.64 2ga7A17 MET 12 HB3 0.05 -0.02 -0.05 -0.04 2.03 1.97 2ga7A17 MET 12 HG2 0.25 0.00 -0.04 -0.04 2.63 2.80 2ga7A17 MET 12 HG3 0.13 0.00 -0.06 -0.04 2.56 2.59 2ga7A17 MET 12 HE3 0.05 0.01 0.00 -0.04 2.10 2.13 2ga7A17 HIS 13 H -0.09 0.78 -0.08 -0.55 8.41 8.48 2ga7A17 HIS 13 HA -0.01 0.01 0.23 -0.75 4.63 4.11 2ga7A17 HIS 13 HB2 0.00 0.04 0.34 -0.04 3.26 3.60 2ga7A17 HIS 13 HB3 -0.00 -0.03 0.08 -0.04 3.20 3.21 2ga7A17 HIS 13 HD2 0.00 -0.02 0.01 -0.04 6.97 6.92 2ga7A17 HIS 13 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2ga7A17 CYS 14 H 0.05 0.05 -0.00 -0.55 8.50 8.05 2ga7A17 CYS 14 HA 0.02 0.19 0.63 -0.75 4.58 4.66 2ga7A17 CYS 14 HB2 0.01 0.04 0.21 -0.04 2.97 3.18 2ga7A17 CYS 14 HB3 0.03 0.07 0.13 -0.04 2.97 3.16 2ga7A17 LYS 15 H -0.02 0.07 0.20 -0.55 8.42 8.12 2ga7A17 LYS 15 HA -0.11 0.17 0.56 -0.75 4.32 4.18 2ga7A17 LYS 15 HB2 -0.03 0.12 -0.15 -0.04 1.87 1.76 2ga7A17 LYS 15 HB3 -0.06 0.03 0.12 -0.04 1.79 1.85 2ga7A17 LYS 15 HG2 -0.04 -0.09 -0.40 -0.04 1.46 0.89 2ga7A17 LYS 15 HG3 -0.08 0.08 0.15 -0.04 1.46 1.57 2ga7A17 LYS 15 HD2 -0.02 -0.18 -0.57 -0.04 1.69 0.88 2ga7A17 LYS 15 HD3 -0.02 0.05 -0.19 -0.04 1.68 1.48 2ga7A17 LYS 15 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2ga7A17 LYS 15 HE3 -0.03 -0.11 -0.04 -0.04 2.99 2.78 2ga7A17 SER 16 H -0.03 0.04 0.13 -0.55 8.46 8.05 2ga7A17 SER 16 HA -0.02 0.11 0.36 -0.75 4.49 4.19 2ga7A17 SER 16 HB2 -0.01 0.02 0.17 -0.04 3.95 4.09 2ga7A17 SER 16 HB3 -0.00 0.02 0.06 -0.04 3.93 3.96 2ga7A17 CYS 17 H -0.08 0.09 -0.46 -0.55 8.50 7.50 2ga7A17 CYS 17 HA 0.02 0.08 0.30 -0.75 4.58 4.23 2ga7A17 CYS 17 HB2 -0.33 0.09 -0.13 -0.04 2.97 2.56 2ga7A17 CYS 17 HB3 -0.59 0.04 -0.10 -0.04 2.97 2.28 2ga7A17 VAL 18 H -0.08 0.69 -0.25 -0.55 8.24 8.05 2ga7A17 VAL 18 HA -0.04 0.01 0.30 -0.75 4.13 3.64 2ga7A17 VAL 18 HB -0.07 0.11 0.17 -0.04 2.12 2.29 2ga7A17 VAL 18 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.91 2ga7A17 VAL 18 HG23 -0.03 -0.03 -0.08 -0.04 0.95 0.78 2ga7A17 SER 19 H -0.02 0.41 -0.10 -0.55 8.46 8.21 2ga7A17 SER 19 HA -0.01 0.03 0.62 -0.75 4.49 4.38 2ga7A17 SER 19 HB2 -0.01 -0.02 0.11 -0.04 3.95 4.00 2ga7A17 SER 19 HB3 -0.00 0.12 0.14 -0.04 3.93 4.15 2ga7A17 ASN 20 H 0.00 0.30 -0.12 -0.55 8.53 8.16 2ga7A17 ASN 20 HA 0.01 0.05 0.45 -0.75 4.76 4.52 2ga7A17 ASN 20 HB2 0.02 -0.01 0.06 -0.04 2.88 2.91 2ga7A17 ASN 20 HB3 0.03 0.04 0.13 -0.04 2.79 2.95 2ga7A17 ASN 20 HD21 0.02 0.03 -0.10 -0.04 7.03 6.93 2ga7A17 ASN 20 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.67 2ga7A17 ILE 21 H 0.01 0.48 -0.18 -0.55 8.25 8.01 2ga7A17 ILE 21 HA -0.01 0.07 0.48 -0.75 4.18 3.96 2ga7A17 ILE 21 HB -0.01 0.03 0.07 -0.04 1.89 1.94 2ga7A17 ILE 21 HG12 0.09 0.19 -0.05 -0.04 1.49 1.67 2ga7A17 ILE 21 HG13 0.06 -0.09 -0.11 -0.04 1.21 1.04 2ga7A17 ILE 21 HG23 -0.06 -0.03 -0.15 -0.04 0.93 0.65 2ga7A17 ILE 21 HD13 0.03 -0.01 -0.26 -0.04 0.88 0.60 2ga7A17 GLU 22 H -0.01 0.43 -0.20 -0.55 8.60 8.27 2ga7A17 GLU 22 HA -0.02 -0.05 0.47 -0.75 4.29 3.93 2ga7A17 GLU 22 HB2 -0.01 -0.12 0.15 -0.04 2.09 2.08 2ga7A17 GLU 22 HB3 -0.01 0.07 0.24 -0.04 1.99 2.25 2ga7A17 GLU 22 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 2ga7A17 GLU 22 HG3 -0.00 0.13 0.09 -0.04 2.34 2.51 2ga7A17 SER 23 H -0.01 0.49 -0.14 -0.55 8.46 8.25 2ga7A17 SER 23 HA -0.01 -0.00 0.19 -0.75 4.49 3.91 2ga7A17 SER 23 HB2 -0.01 0.01 -0.07 -0.04 3.95 3.85 2ga7A17 SER 23 HB3 -0.01 -0.06 0.07 -0.04 3.93 3.90 2ga7A17 THR 24 H -0.02 0.30 -0.71 -0.55 8.28 7.29 2ga7A17 THR 24 HA -0.03 0.12 0.81 -0.75 4.39 4.54 2ga7A17 THR 24 HB -0.05 0.04 0.13 -0.04 4.32 4.40 2ga7A17 THR 24 HG23 -0.05 -0.02 -0.03 -0.04 1.22 1.08 2ga7A17 LEU 25 H -0.05 0.58 0.14 -0.55 8.37 8.50 2ga7A17 LEU 25 HA -0.08 -0.01 0.43 -0.75 4.35 3.93 2ga7A17 LEU 25 HB2 -0.05 0.07 0.17 -0.04 1.64 1.79 2ga7A17 LEU 25 HB3 -0.07 -0.07 0.00 -0.04 1.64 1.47 2ga7A17 LEU 25 HG -0.11 0.15 0.02 -0.04 1.64 1.66 2ga7A17 LEU 25 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.61 2ga7A17 LEU 25 HD23 -0.25 -0.01 -0.01 -0.04 0.89 0.58 2ga7A17 SER 26 H -0.02 0.75 -0.04 -0.55 8.46 8.60 2ga7A17 SER 26 HA 0.01 -0.01 0.31 -0.75 4.49 4.05 2ga7A17 SER 26 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 2ga7A17 SER 26 HB3 -0.00 -0.08 0.03 -0.04 3.93 3.85 2ga7A17 ALA 27 H -0.02 0.21 -0.79 -0.55 8.40 7.26 2ga7A17 ALA 27 HA -0.00 0.16 0.73 -0.75 4.34 4.47 2ga7A17 ALA 27 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32 2ga7A17 LEU 28 H -0.02 0.26 -0.03 -0.55 8.37 8.04 2ga7A17 LEU 28 HA -0.07 0.13 0.49 -0.75 4.35 4.15 2ga7A17 LEU 28 HB2 -0.04 0.04 0.10 -0.04 1.64 1.70 2ga7A17 LEU 28 HB3 -0.12 -0.11 0.08 -0.04 1.64 1.45 2ga7A17 LEU 28 HG -0.07 0.14 0.11 -0.04 1.64 1.78 2ga7A17 LEU 28 HD13 -0.12 -0.01 -0.00 -0.04 0.93 0.76 2ga7A17 LEU 28 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.72 2ga7A17 GLN 29 H -0.17 0.14 0.15 -0.55 8.47 8.04 2ga7A17 GLN 29 HA -0.08 0.11 0.21 -0.75 4.36 3.85 2ga7A17 GLN 29 HB2 -0.48 -0.03 0.08 -0.04 2.15 1.67 2ga7A17 GLN 29 HB3 -0.20 0.03 0.12 -0.04 2.02 1.92 2ga7A17 GLN 29 HG2 -0.13 0.00 0.06 -0.04 2.40 2.30 2ga7A17 GLN 29 HG3 -0.10 0.05 0.09 -0.04 2.39 2.39 2ga7A17 GLN 29 HE21 -0.08 0.00 0.03 -0.04 6.97 6.88 2ga7A17 GLN 29 HE22 -0.09 0.02 0.03 -0.04 7.69 7.60 2ga7A17 TYR 30 H -0.02 0.04 -0.51 -0.55 8.29 7.25 2ga7A17 TYR 30 HA 0.04 0.18 0.49 -0.75 4.56 4.51 2ga7A17 TYR 30 HB2 0.05 -0.06 0.24 -0.04 3.06 3.25 2ga7A17 TYR 30 HB3 0.04 0.21 0.08 -0.04 2.98 3.27 2ga7A17 TYR 30 HD2 0.12 0.01 -0.09 -0.04 7.15 7.15 2ga7A17 TYR 30 HE2 0.14 -0.03 -0.05 -0.04 6.85 6.86 2ga7A17 VAL 31 H 0.13 0.44 0.09 -0.55 8.24 8.35 2ga7A17 VAL 31 HA 0.22 0.07 1.13 -0.75 4.13 4.80 2ga7A17 VAL 31 HB 0.19 -0.06 0.05 -0.04 2.12 2.26 2ga7A17 VAL 31 HG13 0.06 0.04 -0.00 -0.04 0.97 1.03 2ga7A17 VAL 31 HG23 0.07 0.01 -0.22 -0.04 0.95 0.78 2ga7A17 SER 32 H 0.10 0.44 0.26 -0.55 8.46 8.72 2ga7A17 SER 32 HA 0.05 0.16 0.70 -0.75 4.49 4.64 2ga7A17 SER 32 HB2 0.04 -0.04 0.02 -0.04 3.95 3.92 2ga7A17 SER 32 HB3 0.03 0.00 0.01 -0.04 3.93 3.93 2ga7A17 SER 33 H 0.07 0.35 0.30 -0.55 8.46 8.64 2ga7A17 SER 33 HA 0.04 0.18 0.54 -0.75 4.49 4.49 2ga7A17 SER 33 HB2 0.03 0.08 -0.02 -0.04 3.95 4.00 2ga7A17 SER 33 HB3 0.04 -0.09 -0.04 -0.04 3.93 3.80 2ga7A17 ILE 34 H 0.03 0.34 0.22 -0.55 8.25 8.29 2ga7A17 ILE 34 HA 0.05 0.10 0.88 -0.75 4.18 4.46 2ga7A17 ILE 34 HB 0.02 0.07 -0.11 -0.04 1.89 1.83 2ga7A17 ILE 34 HG12 0.00 0.04 -0.04 -0.04 1.49 1.45 2ga7A17 ILE 34 HG13 -0.00 0.02 -0.08 -0.04 1.21 1.11 2ga7A17 ILE 34 HG23 0.01 0.00 0.02 -0.04 0.93 0.92 2ga7A17 ILE 34 HD13 0.00 -0.01 0.08 -0.04 0.88 0.92 2ga7A17 VAL 35 H 0.04 0.57 0.22 -0.55 8.24 8.52 2ga7A17 VAL 35 HA 0.02 0.16 0.80 -0.75 4.13 4.36 2ga7A17 VAL 35 HB 0.04 -0.06 0.03 -0.04 2.12 2.09 2ga7A17 VAL 35 HG13 0.03 0.03 -0.05 -0.04 0.97 0.94 2ga7A17 VAL 35 HG23 0.05 0.03 -0.60 -0.04 0.95 0.39 2ga7A17 VAL 36 H 0.02 0.10 0.13 -0.55 8.24 7.93 2ga7A17 VAL 36 HA 0.02 -0.01 0.79 -0.75 4.13 4.18 2ga7A17 VAL 36 HB 0.00 -0.04 0.16 -0.04 2.12 2.20 2ga7A17 VAL 36 HG13 -0.00 0.02 -0.34 -0.04 0.97 0.61 2ga7A17 VAL 36 HG23 -0.00 0.03 0.10 -0.04 0.95 1.04 2ga7A17 SER 37 H 0.01 0.82 0.34 -0.55 8.46 9.08 2ga7A17 SER 37 HA 0.01 0.08 0.79 -0.75 4.49 4.62 2ga7A17 SER 37 HB2 0.01 -0.02 0.21 -0.04 3.95 4.11 2ga7A17 SER 37 HB3 0.00 -0.12 0.09 -0.04 3.93 3.86 2ga7A17 LEU 38 H -0.00 0.20 0.08 -0.55 8.37 8.11 2ga7A17 LEU 38 HA -0.01 0.15 0.35 -0.75 4.35 4.08 2ga7A17 LEU 38 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.63 2ga7A17 LEU 38 HB3 -0.00 0.03 0.01 -0.04 1.64 1.64 2ga7A17 LEU 38 HG -0.00 -0.11 0.02 -0.04 1.64 1.51 2ga7A17 LEU 38 HD13 -0.00 0.01 -0.19 -0.04 0.93 0.71 2ga7A17 LEU 38 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 2ga7A17 GLU 39 H -0.00 -0.01 -0.07 -0.55 8.60 7.97 2ga7A17 GLU 39 HA -0.01 0.11 0.60 -0.75 4.29 4.23 2ga7A17 GLU 39 HB2 -0.00 0.05 0.09 -0.04 2.09 2.18 2ga7A17 GLU 39 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.00 2ga7A17 GLU 39 HG2 -0.00 0.05 -0.14 -0.04 2.34 2.21 2ga7A17 GLU 39 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 2ga7A17 ASN 40 H -0.00 -0.04 -0.19 -0.55 8.53 7.75 2ga7A17 ASN 40 HA -0.01 0.22 0.76 -0.75 4.76 4.98 2ga7A17 ASN 40 HB2 -0.00 -0.03 0.02 -0.04 2.88 2.84 2ga7A17 ASN 40 HB3 -0.00 -0.04 -0.01 -0.04 2.79 2.70 2ga7A17 ASN 40 HD21 0.00 -0.10 -0.10 -0.04 7.03 6.78 2ga7A17 ASN 40 HD22 0.00 0.05 -0.08 -0.04 7.74 7.67 2ga7A17 ARG 41 H -0.01 0.12 0.05 -0.55 8.46 8.07 2ga7A17 ARG 41 HA -0.04 0.27 0.68 -0.75 4.34 4.50 2ga7A17 ARG 41 HB2 -0.02 -0.16 -0.17 -0.04 1.90 1.51 2ga7A17 ARG 41 HB3 -0.03 0.10 0.00 -0.04 1.80 1.83 2ga7A17 ARG 41 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.59 2ga7A17 ARG 41 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.59 2ga7A17 ARG 41 HD2 -0.01 0.05 -0.01 -0.04 3.22 3.21 2ga7A17 ARG 41 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.20 2ga7A17 SER 42 H -0.00 0.53 -0.34 -0.55 8.46 8.10 2ga7A17 SER 42 HA 0.03 0.22 1.04 -0.75 4.49 5.02 2ga7A17 SER 42 HB2 0.02 -0.05 -0.01 -0.04 3.95 3.87 2ga7A17 SER 42 HB3 0.02 0.05 -0.07 -0.04 3.93 3.89 2ga7A17 ALA 43 H 0.08 0.73 0.30 -0.55 8.40 8.97 2ga7A17 ALA 43 HA 0.04 0.04 0.90 -0.75 4.34 4.56 2ga7A17 ALA 43 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 2ga7A17 ILE 44 H 0.06 0.31 -0.10 -0.55 8.25 7.97 2ga7A17 ILE 44 HA 0.13 0.27 1.07 -0.75 4.18 4.90 2ga7A17 ILE 44 HB 0.05 0.16 0.09 -0.04 1.89 2.16 2ga7A17 ILE 44 HG12 0.04 0.01 -0.04 -0.04 1.49 1.45 2ga7A17 ILE 44 HG13 0.06 -0.06 -0.13 -0.04 1.21 1.04 2ga7A17 ILE 44 HG23 0.07 0.01 -0.07 -0.04 0.93 0.90 2ga7A17 ILE 44 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 2ga7A17 VAL 45 H 0.17 0.74 0.34 -0.55 8.24 8.94 2ga7A17 VAL 45 HA 0.10 0.07 0.81 -0.75 4.13 4.36 2ga7A17 VAL 45 HB 0.13 -0.04 -0.04 -0.04 2.12 2.13 2ga7A17 VAL 45 HG13 0.11 0.02 -0.09 -0.04 0.97 0.97 2ga7A17 VAL 45 HG23 -0.01 -0.01 -0.30 -0.04 0.95 0.59 2ga7A17 VAL 46 H 0.13 0.82 0.34 -0.55 8.24 8.98 2ga7A17 VAL 46 HA 0.14 0.31 0.96 -0.75 4.13 4.78 2ga7A17 VAL 46 HB 0.07 -0.07 0.23 -0.04 2.12 2.31 2ga7A17 VAL 46 HG13 0.02 0.00 -0.10 -0.04 0.97 0.85 2ga7A17 VAL 46 HG23 0.05 0.00 -0.13 -0.04 0.95 0.83 2ga7A17 TYR 47 H -0.08 0.73 0.35 -0.55 8.29 8.73 2ga7A17 TYR 47 HA 0.06 0.15 0.91 -0.75 4.56 4.93 2ga7A17 TYR 47 HB2 0.23 0.03 -0.02 -0.04 3.06 3.27 2ga7A17 TYR 47 HB3 0.12 0.01 -0.39 -0.04 2.98 2.67 2ga7A17 TYR 47 HD2 0.07 0.04 -0.32 -0.04 7.15 6.90 2ga7A17 TYR 47 HE2 0.06 0.01 -0.35 -0.04 6.85 6.52 2ga7A17 ASN 48 H -0.03 0.45 0.23 -0.55 8.53 8.63 2ga7A17 ASN 48 HA -0.37 0.11 0.76 -0.75 4.76 4.51 2ga7A17 ASN 48 HB2 -0.84 -0.00 0.25 -0.04 2.88 2.24 2ga7A17 ASN 48 HB3 -0.37 -0.01 0.05 -0.04 2.79 2.42 2ga7A17 ASN 48 HD21 -0.14 -0.11 -0.41 -0.04 7.03 6.33 2ga7A17 ASN 48 HD22 -0.04 0.03 -0.10 -0.04 7.74 7.58 2ga7A17 ALA 49 H -0.47 0.26 0.15 -0.55 8.40 7.79 2ga7A17 ALA 49 HA -0.01 0.10 0.52 -0.75 4.34 4.20 2ga7A17 ALA 49 HB3 -0.16 0.02 0.12 -0.04 1.41 1.35 2ga7A17 SER 50 H -0.24 0.58 -0.15 -0.55 8.46 8.10 2ga7A17 SER 50 HA -0.07 0.08 0.32 -0.75 4.49 4.06 2ga7A17 SER 50 HB2 -0.13 0.00 0.04 -0.04 3.95 3.82 2ga7A17 SER 50 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 2ga7A17 SER 51 H 0.01 0.23 -0.69 -0.55 8.46 7.46 2ga7A17 SER 51 HA 0.01 0.12 0.23 -0.75 4.49 4.10 2ga7A17 SER 51 HB2 0.03 0.25 0.12 -0.04 3.95 4.32 2ga7A17 SER 51 HB3 0.06 -0.06 -0.11 -0.04 3.93 3.78 2ga7A17 VAL 52 H 0.03 0.19 0.07 -0.55 8.24 7.98 2ga7A17 VAL 52 HA 0.04 0.12 0.35 -0.75 4.13 3.88 2ga7A17 VAL 52 HB 0.02 -0.00 0.13 -0.04 2.12 2.22 2ga7A17 VAL 52 HG13 0.02 -0.01 0.05 -0.04 0.97 0.99 2ga7A17 VAL 52 HG23 0.01 -0.00 0.16 -0.04 0.95 1.08 2ga7A17 THR 53 H 0.08 0.44 -0.88 -0.55 8.28 7.37 2ga7A17 THR 53 HA 0.06 0.16 0.80 -0.75 4.39 4.66 2ga7A17 THR 53 HB 0.07 -0.06 0.05 -0.04 4.32 4.33 2ga7A17 THR 53 HG23 0.04 0.02 -0.20 -0.04 1.22 1.04 2ga7A17 PRO 54 HA 0.17 0.13 0.41 -0.51 4.44 4.63 2ga7A17 PRO 54 HB2 0.05 -0.00 -0.06 -0.04 2.28 2.23 2ga7A17 PRO 54 HB3 0.13 0.09 0.02 -0.04 2.02 2.22 2ga7A17 PRO 54 HG2 0.03 0.00 -0.09 -0.04 2.03 1.93 2ga7A17 PRO 54 HG3 0.01 0.09 -0.11 -0.04 2.03 1.97 2ga7A17 PRO 54 HD2 0.06 0.21 0.04 -0.04 3.68 3.95 2ga7A17 PRO 54 HD3 0.07 0.15 -0.33 -0.04 3.65 3.50 2ga7A17 GLU 55 H 0.10 0.18 -0.45 -0.55 8.60 7.89 2ga7A17 GLU 55 HA 0.19 -0.02 0.31 -0.75 4.29 4.01 2ga7A17 GLU 55 HB2 0.07 -0.01 0.07 -0.04 2.09 2.19 2ga7A17 GLU 55 HB3 0.08 0.06 0.04 -0.04 1.99 2.13 2ga7A17 GLU 55 HG2 0.05 0.01 -0.06 -0.04 2.34 2.30 2ga7A17 GLU 55 HG3 0.04 0.04 -0.30 -0.04 2.34 2.09 2ga7A17 SER 56 H 0.09 0.35 -0.59 -0.55 8.46 7.75 2ga7A17 SER 56 HA -0.00 0.06 0.38 -0.75 4.49 4.17 2ga7A17 SER 56 HB2 0.12 0.11 0.07 -0.04 3.95 4.22 2ga7A17 SER 56 HB3 0.10 0.01 -0.07 -0.04 3.93 3.93 2ga7A17 LEU 57 H -0.05 0.40 -0.30 -0.55 8.37 7.87 2ga7A17 LEU 57 HA -0.24 0.13 0.64 -0.75 4.35 4.13 2ga7A17 LEU 57 HB2 -0.37 0.17 0.06 -0.04 1.64 1.45 2ga7A17 LEU 57 HB3 -0.84 -0.02 -0.08 -0.04 1.64 0.67 2ga7A17 LEU 57 HG -0.25 0.02 -0.06 -0.04 1.64 1.32 2ga7A17 LEU 57 HD13 -0.14 0.01 -0.25 -0.04 0.93 0.51 2ga7A17 LEU 57 HD23 -0.47 0.00 -0.13 -0.04 0.89 0.25 2ga7A17 ARG 58 H -0.04 0.14 -0.07 -0.55 8.46 7.94 2ga7A17 ARG 58 HA -0.12 0.01 0.34 -0.75 4.34 3.81 2ga7A17 ARG 58 HB2 0.30 -0.02 0.04 -0.04 1.90 2.18 2ga7A17 ARG 58 HB3 0.08 0.09 0.08 -0.04 1.80 2.01 2ga7A17 ARG 58 HG2 0.07 -0.10 -0.01 -0.04 1.67 1.60 2ga7A17 ARG 58 HG3 0.20 0.02 -0.06 -0.04 1.67 1.80 2ga7A17 ARG 58 HD2 0.05 -0.01 -0.09 -0.04 3.22 3.12 2ga7A17 ARG 58 HD3 0.07 0.09 -0.04 -0.04 3.22 3.31 2ga7A17 LYS 59 H -0.04 0.64 -0.28 -0.55 8.42 8.19 2ga7A17 LYS 59 HA -0.03 -0.02 0.25 -0.75 4.32 3.76 2ga7A17 LYS 59 HB2 -0.05 0.17 -0.07 -0.04 1.87 1.87 2ga7A17 LYS 59 HB3 -0.05 0.03 -0.10 -0.04 1.79 1.63 2ga7A17 LYS 59 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.38 2ga7A17 LYS 59 HG3 -0.02 -0.04 -0.00 -0.04 1.46 1.36 2ga7A17 LYS 59 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 2ga7A17 LYS 59 HD3 -0.00 0.01 -0.16 -0.04 1.68 1.48 2ga7A17 LYS 59 HE2 0.01 -0.03 -0.10 -0.04 2.99 2.83 2ga7A17 LYS 59 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2ga7A17 ALA 60 H -0.12 0.46 -0.46 -0.55 8.40 7.73 2ga7A17 ALA 60 HA -0.06 0.06 0.44 -0.75 4.34 4.03 2ga7A17 ALA 60 HB3 -0.12 0.02 0.06 -0.04 1.41 1.33 2ga7A17 ILE 61 H -0.09 0.28 -0.05 -0.55 8.25 7.85 2ga7A17 ILE 61 HA 0.08 0.00 0.27 -0.75 4.18 3.79 2ga7A17 ILE 61 HB 0.03 0.10 0.10 -0.04 1.89 2.08 2ga7A17 ILE 61 HG12 0.02 -0.04 -0.11 -0.04 1.49 1.32 2ga7A17 ILE 61 HG13 0.01 -0.03 -0.08 -0.04 1.21 1.07 2ga7A17 ILE 61 HG23 0.19 -0.02 -0.19 -0.04 0.93 0.88 2ga7A17 ILE 61 HD13 -0.22 0.00 -0.07 -0.04 0.88 0.55 2ga7A17 GLU 62 H -0.01 0.60 -0.16 -0.55 8.60 8.49 2ga7A17 GLU 62 HA -0.03 0.02 0.25 -0.75 4.29 3.77 2ga7A17 GLU 62 HB2 -0.01 -0.04 -0.02 -0.04 2.09 1.97 2ga7A17 GLU 62 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.91 2ga7A17 GLU 62 HG2 -0.02 0.10 -0.09 -0.04 2.34 2.29 2ga7A17 GLU 62 HG3 -0.03 0.08 -0.15 -0.04 2.34 2.20 2ga7A17 ALA 63 H -0.04 0.42 -0.29 -0.55 8.40 7.93 2ga7A17 ALA 63 HA -0.05 0.02 0.32 -0.75 4.34 3.87 2ga7A17 ALA 63 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 2ga7A17 VAL 64 H -0.07 0.31 -0.31 -0.55 8.24 7.62 2ga7A17 VAL 64 HA -0.07 0.12 0.71 -0.75 4.13 4.13 2ga7A17 VAL 64 HB -0.01 0.03 0.02 -0.04 2.12 2.12 2ga7A17 VAL 64 HG13 0.02 0.03 -0.07 -0.04 0.97 0.91 2ga7A17 VAL 64 HG23 -0.00 -0.03 0.01 -0.04 0.95 0.89 2ga7A17 SER 65 H -0.28 0.24 -0.32 -0.55 8.46 7.55 2ga7A17 SER 65 HA -0.26 0.15 0.44 -0.75 4.49 4.07 2ga7A17 SER 65 HB2 -1.97 -0.08 -0.00 -0.04 3.95 1.86 2ga7A17 SER 65 HB3 -0.63 -0.11 0.10 -0.04 3.93 3.26 2ga7A17 PRO 66 HA -0.08 0.01 0.52 -0.51 4.44 4.39 2ga7A17 PRO 66 HB2 -0.04 -0.02 0.01 -0.04 2.28 2.18 2ga7A17 PRO 66 HB3 -0.05 0.09 0.09 -0.04 2.02 2.10 2ga7A17 PRO 66 HG2 -0.06 -0.02 0.08 -0.04 2.03 1.99 2ga7A17 PRO 66 HG3 -0.06 0.04 0.04 -0.04 2.03 2.02 2ga7A17 PRO 66 HD2 -0.12 0.07 0.06 -0.04 3.68 3.65 2ga7A17 PRO 66 HD3 -0.11 0.26 -0.02 -0.04 3.65 3.73 2ga7A17 GLY 67 H -0.03 0.14 0.17 -0.55 8.43 8.17 2ga7A17 GLY 67 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 2ga7A17 GLY 67 HA3 -0.02 0.11 0.49 -0.51 4.01 4.08 2ga7A17 LEU 68 H -0.07 0.27 -0.59 -0.55 8.37 7.44 2ga7A17 LEU 68 HA 0.02 0.15 0.72 -0.75 4.35 4.48 2ga7A17 LEU 68 HB2 -0.09 0.10 -0.12 -0.04 1.64 1.48 2ga7A17 LEU 68 HB3 -0.14 -0.01 0.06 -0.04 1.64 1.51 2ga7A17 LEU 68 HG 0.01 0.05 -0.00 -0.04 1.64 1.66 2ga7A17 LEU 68 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 2ga7A17 LEU 68 HD23 0.11 -0.04 0.02 -0.04 0.89 0.94 2ga7A17 TYR 69 H 0.02 0.39 0.13 -0.55 8.29 8.28 2ga7A17 TYR 69 HA -0.03 0.15 0.40 -0.75 4.56 4.33 2ga7A17 TYR 69 HB2 -0.01 0.07 0.05 -0.04 3.06 3.13 2ga7A17 TYR 69 HB3 -0.01 -0.10 -0.17 -0.04 2.98 2.66 2ga7A17 TYR 69 HD2 -0.03 0.00 -0.13 -0.04 7.15 6.96 2ga7A17 TYR 69 HE2 -0.02 0.01 -0.09 -0.04 6.85 6.70 2ga7A17 ARG 70 H 0.06 0.74 0.35 -0.55 8.46 9.05 2ga7A17 ARG 70 HA 0.04 0.07 0.24 -0.75 4.34 3.94 2ga7A17 ARG 70 HB2 -0.00 -0.04 0.31 -0.04 1.90 2.12 2ga7A17 ARG 70 HB3 0.01 -0.04 0.24 -0.04 1.80 1.97 2ga7A17 ARG 70 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 2ga7A17 ARG 70 HG3 0.01 0.22 0.22 -0.04 1.67 2.08 2ga7A17 ARG 70 HD2 -0.01 0.01 0.05 -0.04 3.22 3.22 2ga7A17 ARG 70 HD3 -0.01 -0.05 0.07 -0.04 3.22 3.19 2ga7A17 VAL 71 H 0.08 0.66 -0.22 -0.55 8.24 8.21 2ga7A17 VAL 71 HA 0.05 0.24 0.15 -0.75 4.13 3.81 2ga7A17 VAL 71 HB 0.10 -0.10 -0.17 -0.04 2.12 1.91 2ga7A17 VAL 71 HG13 0.12 0.02 -0.06 -0.04 0.97 1.01 2ga7A17 VAL 71 HG23 0.17 -0.01 -0.46 -0.04 0.95 0.60 2ga7A17 SER 72 H 0.04 0.61 0.35 -0.55 8.46 8.91 2ga7A17 SER 72 HA 0.01 0.13 0.79 -0.75 4.49 4.66 2ga7A17 SER 72 HB2 -0.00 -0.05 0.24 -0.04 3.95 4.10 2ga7A17 SER 72 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 2ga7A17 ILE 73 H -0.05 0.25 0.21 -0.55 8.25 8.11 2ga7A17 ILE 73 HA -0.34 0.21 0.89 -0.75 4.18 4.19 2ga7A17 ILE 73 HB -0.09 0.02 0.08 -0.04 1.89 1.86 2ga7A17 ILE 73 HG12 -0.07 -0.07 -0.16 -0.04 1.49 1.16 2ga7A17 ILE 73 HG13 -0.47 0.05 -0.18 -0.04 1.21 0.57 2ga7A17 ILE 73 HG23 -0.33 -0.01 -0.26 -0.04 0.93 0.28 2ga7A17 ILE 73 HD13 0.14 -0.02 -0.27 -0.04 0.88 0.69 2ga7A17 THR 74 H -0.23 0.43 0.24 -0.55 8.28 8.17 2ga7A17 THR 74 HA -0.07 0.13 0.80 -0.75 4.39 4.49 2ga7A17 THR 74 HB -0.05 0.01 0.09 -0.04 4.32 4.34 2ga7A17 THR 74 HG23 -0.05 0.01 -0.04 -0.04 1.22 1.09 2ga7A17 SER 75 H -0.06 0.44 0.15 -0.55 8.46 8.45 2ga7A17 SER 75 HA -0.03 0.05 0.44 -0.75 4.49 4.19 2ga7A17 SER 75 HB2 -0.05 -0.04 -0.24 -0.04 3.95 3.58 2ga7A17 SER 75 HB3 -0.01 0.04 -0.02 -0.04 3.93 3.90 2ga7A17 GLU 76 H -0.01 0.14 0.11 -0.55 8.60 8.30 2ga7A17 GLU 76 HA -0.01 0.07 0.62 -0.75 4.29 4.22 2ga7A17 GLU 76 HB2 -0.00 -0.01 0.22 -0.04 2.09 2.25 2ga7A17 GLU 76 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 2ga7A17 GLU 76 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 2ga7A17 GLU 76 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.30 2ga7A17 VAL 77 H -0.01 0.33 0.18 -0.55 8.24 8.20 2ga7A17 VAL 77 HA 0.01 0.16 0.39 -0.75 4.13 3.93 2ga7A17 VAL 77 HB -0.00 0.04 0.02 -0.04 2.12 2.13 2ga7A17 VAL 77 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 2ga7A17 VAL 77 HG23 0.00 0.01 -0.28 -0.04 0.95 0.64