============================================================================= 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 3.178 -2.040 1.034 -99.200 -91.000 HIS 13 0.900 -0.445 6.353 -18.415 -99.200 -91.000 TYR 30 0.840 -0.084 -5.966 11.075 -99.200 -91.000 TYR 47 0.840 3.963 -2.853 8.186 -99.200 -91.000 TYR 69 0.840 -4.034 0.168 -9.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ga7A20 ASN 1 HA -0.05 -0.04 0.22 -0.75 4.76 4.14 2ga7A20 ASN 1 HB2 -0.04 -0.03 0.09 -0.04 2.88 2.86 2ga7A20 ASN 1 HB3 -0.05 0.01 0.06 -0.04 2.79 2.76 2ga7A20 ASN 1 HD21 -0.03 -0.01 0.03 -0.04 7.03 6.99 2ga7A20 ASN 1 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 2ga7A20 ASP 2 H -0.06 0.07 0.09 -0.55 8.40 7.95 2ga7A20 ASP 2 HA -0.16 0.10 0.71 -0.75 4.63 4.53 2ga7A20 ASP 2 HB2 -0.07 0.00 0.05 -0.04 2.71 2.65 2ga7A20 ASP 2 HB3 -0.12 -0.08 0.11 -0.04 2.70 2.57 2ga7A20 SER 3 H -0.36 0.49 0.35 -0.55 8.46 8.40 2ga7A20 SER 3 HA -0.17 0.21 0.85 -0.75 4.49 4.63 2ga7A20 SER 3 HB2 -0.38 -0.05 0.15 -0.04 3.95 3.64 2ga7A20 SER 3 HB3 -0.98 -0.03 0.08 -0.04 3.93 2.96 2ga7A20 THR 4 H -0.10 0.23 0.21 -0.55 8.28 8.07 2ga7A20 THR 4 HA 0.10 0.27 0.86 -0.75 4.39 4.86 2ga7A20 THR 4 HB 0.00 -0.03 0.04 -0.04 4.32 4.29 2ga7A20 THR 4 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.15 2ga7A20 ALA 5 H 0.26 0.53 0.34 -0.55 8.40 8.98 2ga7A20 ALA 5 HA 0.02 0.13 0.66 -0.75 4.34 4.40 2ga7A20 ALA 5 HB3 0.06 0.01 -0.00 -0.04 1.41 1.44 2ga7A20 THR 6 H -0.15 0.24 0.24 -0.55 8.28 8.06 2ga7A20 THR 6 HA 0.12 0.27 0.97 -0.75 4.39 4.99 2ga7A20 THR 6 HB -0.05 -0.02 0.10 -0.04 4.32 4.31 2ga7A20 THR 6 HG23 0.02 0.00 -0.19 -0.04 1.22 1.01 2ga7A20 PHE 7 H 0.25 0.80 0.34 -0.55 8.34 9.18 2ga7A20 PHE 7 HA -0.01 0.19 0.90 -0.75 4.62 4.95 2ga7A20 PHE 7 HB2 -0.03 -0.00 0.14 -0.04 3.15 3.22 2ga7A20 PHE 7 HB3 -0.03 -0.02 -0.05 -0.04 3.06 2.93 2ga7A20 PHE 7 HD2 -0.03 0.09 -0.18 -0.04 7.28 7.11 2ga7A20 PHE 7 HE2 -0.08 -0.02 -0.18 -0.04 7.38 7.05 2ga7A20 PHE 7 HZ -0.21 0.11 -0.05 -0.04 7.32 7.14 2ga7A20 ILE 8 H 0.03 0.76 0.34 -0.55 8.25 8.84 2ga7A20 ILE 8 HA 0.05 0.33 1.03 -0.75 4.18 4.83 2ga7A20 ILE 8 HB 0.01 0.01 0.26 -0.04 1.89 2.14 2ga7A20 ILE 8 HG12 -0.01 -0.01 -0.14 -0.04 1.49 1.30 2ga7A20 ILE 8 HG13 0.00 -0.00 -0.05 -0.04 1.21 1.12 2ga7A20 ILE 8 HG23 0.03 0.01 -0.11 -0.04 0.93 0.81 2ga7A20 ILE 8 HD13 0.02 0.00 -0.18 -0.04 0.88 0.69 2ga7A20 ILE 9 H 0.04 0.71 0.28 -0.55 8.25 8.73 2ga7A20 ILE 9 HA 0.07 0.08 0.42 -0.75 4.18 4.00 2ga7A20 ILE 9 HB -0.02 0.03 0.05 -0.04 1.89 1.91 2ga7A20 ILE 9 HG12 -0.01 -0.01 -0.25 -0.04 1.49 1.17 2ga7A20 ILE 9 HG13 0.04 0.02 -0.36 -0.04 1.21 0.87 2ga7A20 ILE 9 HG23 -0.15 -0.02 -0.26 -0.04 0.93 0.46 2ga7A20 ILE 9 HD13 -0.11 -0.01 -0.13 -0.04 0.88 0.59 2ga7A20 ASP 10 H 0.10 0.57 0.07 -0.55 8.40 8.58 2ga7A20 ASP 10 HA 0.10 0.13 0.82 -0.75 4.63 4.93 2ga7A20 ASP 10 HB2 0.07 0.17 0.18 -0.04 2.71 3.09 2ga7A20 ASP 10 HB3 0.07 -0.02 0.03 -0.04 2.70 2.74 2ga7A20 GLY 11 H 0.14 0.27 -0.02 -0.55 8.43 8.28 2ga7A20 GLY 11 HA2 -0.00 0.13 0.32 -0.51 4.01 3.95 2ga7A20 GLY 11 HA3 0.08 -0.04 0.34 -0.51 4.01 3.88 2ga7A20 MET 12 H -0.03 0.12 0.07 -0.55 8.47 8.08 2ga7A20 MET 12 HA -0.24 0.07 0.54 -0.75 4.52 4.13 2ga7A20 MET 12 HB2 0.07 -0.02 0.14 -0.04 2.15 2.29 2ga7A20 MET 12 HB3 -0.02 -0.07 0.03 -0.04 2.03 1.93 2ga7A20 MET 12 HG2 -0.05 0.03 0.04 -0.04 2.63 2.61 2ga7A20 MET 12 HG3 -0.14 0.04 0.08 -0.04 2.56 2.51 2ga7A20 MET 12 HE3 -0.07 0.00 0.00 -0.04 2.10 2.00 2ga7A20 HIS 13 H -0.47 0.18 0.25 -0.55 8.41 7.83 2ga7A20 HIS 13 HA 0.03 0.15 0.24 -0.75 4.63 4.29 2ga7A20 HIS 13 HB2 0.01 -0.03 0.10 -0.04 3.26 3.30 2ga7A20 HIS 13 HB3 0.01 0.06 0.14 -0.04 3.20 3.37 2ga7A20 HIS 13 HD2 0.01 0.16 0.11 -0.04 6.97 7.20 2ga7A20 HIS 13 HE1 -0.00 0.01 0.04 -0.04 7.75 7.75 2ga7A20 CYS 14 H 0.05 -0.02 -0.34 -0.55 8.50 7.64 2ga7A20 CYS 14 HA 0.06 0.16 0.62 -0.75 4.58 4.67 2ga7A20 CYS 14 HB2 0.03 -0.02 0.07 -0.04 2.97 3.01 2ga7A20 CYS 14 HB3 0.04 0.05 0.09 -0.04 2.97 3.11 2ga7A20 LYS 15 H 0.07 0.40 -0.07 -0.55 8.42 8.27 2ga7A20 LYS 15 HA 0.08 -0.07 0.28 -0.75 4.32 3.85 2ga7A20 LYS 15 HB2 0.04 0.50 0.12 -0.04 1.87 2.49 2ga7A20 LYS 15 HB3 0.03 -0.21 0.19 -0.04 1.79 1.76 2ga7A20 LYS 15 HG2 0.06 -0.01 0.20 -0.04 1.46 1.67 2ga7A20 LYS 15 HG3 0.09 -0.12 0.07 -0.04 1.46 1.45 2ga7A20 LYS 15 HD2 0.09 -0.15 -0.05 -0.04 1.69 1.55 2ga7A20 LYS 15 HD3 0.10 -0.13 -0.30 -0.04 1.68 1.31 2ga7A20 LYS 15 HE2 0.05 0.06 -0.08 -0.04 2.99 2.98 2ga7A20 LYS 15 HE3 0.06 -0.12 0.01 -0.04 2.99 2.90 2ga7A20 SER 16 H 0.03 0.15 -0.91 -0.55 8.46 7.19 2ga7A20 SER 16 HA 0.01 0.03 0.28 -0.75 4.49 4.06 2ga7A20 SER 16 HB2 0.02 0.10 0.02 -0.04 3.95 4.05 2ga7A20 SER 16 HB3 0.02 -0.02 -0.04 -0.04 3.93 3.85 2ga7A20 CYS 17 H 0.04 0.06 -0.69 -0.55 8.50 7.37 2ga7A20 CYS 17 HA 0.02 0.05 0.33 -0.75 4.58 4.23 2ga7A20 CYS 17 HB2 -0.02 0.17 -0.13 -0.04 2.97 2.96 2ga7A20 CYS 17 HB3 -0.10 0.03 -0.08 -0.04 2.97 2.78 2ga7A20 VAL 18 H -0.03 0.65 -0.35 -0.55 8.24 7.96 2ga7A20 VAL 18 HA -0.09 0.02 0.29 -0.75 4.13 3.60 2ga7A20 VAL 18 HB -0.03 -0.10 -0.14 -0.04 2.12 1.82 2ga7A20 VAL 18 HG13 -0.02 0.08 -0.12 -0.04 0.97 0.87 2ga7A20 VAL 18 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 2ga7A20 SER 19 H -0.02 0.45 -0.19 -0.55 8.46 8.15 2ga7A20 SER 19 HA -0.02 0.01 0.27 -0.75 4.49 3.99 2ga7A20 SER 19 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.94 2ga7A20 SER 19 HB3 -0.01 0.09 0.10 -0.04 3.93 4.07 2ga7A20 ASN 20 H -0.03 0.20 -0.22 -0.55 8.53 7.93 2ga7A20 ASN 20 HA -0.02 0.05 0.39 -0.75 4.76 4.42 2ga7A20 ASN 20 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.91 2ga7A20 ASN 20 HB3 -0.02 0.08 0.16 -0.04 2.79 2.97 2ga7A20 ASN 20 HD21 -0.04 0.06 0.06 -0.04 7.03 7.07 2ga7A20 ASN 20 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.63 2ga7A20 ILE 21 H -0.08 0.33 -0.27 -0.55 8.25 7.69 2ga7A20 ILE 21 HA -0.07 0.13 0.58 -0.75 4.18 4.06 2ga7A20 ILE 21 HB -0.14 0.05 0.01 -0.04 1.89 1.77 2ga7A20 ILE 21 HG12 -0.13 0.06 -0.15 -0.04 1.49 1.23 2ga7A20 ILE 21 HG13 -0.10 -0.01 -0.16 -0.04 1.21 0.90 2ga7A20 ILE 21 HG23 -0.14 -0.03 -0.16 -0.04 0.93 0.55 2ga7A20 ILE 21 HD13 -0.32 0.03 -0.09 -0.04 0.88 0.45 2ga7A20 GLU 22 H -0.06 0.56 0.03 -0.55 8.60 8.59 2ga7A20 GLU 22 HA -0.06 -0.04 0.29 -0.75 4.29 3.73 2ga7A20 GLU 22 HB2 -0.03 -0.09 0.06 -0.04 2.09 1.99 2ga7A20 GLU 22 HB3 -0.03 0.06 0.03 -0.04 1.99 2.01 2ga7A20 GLU 22 HG2 -0.02 0.19 0.13 -0.04 2.34 2.60 2ga7A20 GLU 22 HG3 -0.02 0.02 -0.22 -0.04 2.34 2.08 2ga7A20 SER 23 H -0.03 0.46 -0.20 -0.55 8.46 8.13 2ga7A20 SER 23 HA -0.02 0.04 0.30 -0.75 4.49 4.06 2ga7A20 SER 23 HB2 -0.02 0.02 0.07 -0.04 3.95 3.98 2ga7A20 SER 23 HB3 -0.03 0.09 -0.04 -0.04 3.93 3.91 2ga7A20 THR 24 H -0.05 0.29 -0.45 -0.55 8.28 7.52 2ga7A20 THR 24 HA -0.04 0.10 0.58 -0.75 4.39 4.28 2ga7A20 THR 24 HB -0.08 0.06 0.15 -0.04 4.32 4.41 2ga7A20 THR 24 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 2ga7A20 LEU 25 H -0.08 0.55 0.04 -0.55 8.37 8.33 2ga7A20 LEU 25 HA -0.11 -0.02 0.41 -0.75 4.35 3.88 2ga7A20 LEU 25 HB2 -0.09 0.07 0.10 -0.04 1.64 1.68 2ga7A20 LEU 25 HB3 -0.12 -0.06 -0.01 -0.04 1.64 1.42 2ga7A20 LEU 25 HG -0.17 0.14 -0.03 -0.04 1.64 1.54 2ga7A20 LEU 25 HD13 -0.20 -0.03 -0.16 -0.04 0.93 0.51 2ga7A20 LEU 25 HD23 -0.37 -0.01 -0.05 -0.04 0.89 0.43 2ga7A20 SER 26 H -0.04 0.56 -0.37 -0.55 8.46 8.06 2ga7A20 SER 26 HA 0.01 0.02 0.40 -0.75 4.49 4.17 2ga7A20 SER 26 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2ga7A20 SER 26 HB3 -0.01 0.10 -0.03 -0.04 3.93 3.95 2ga7A20 ALA 27 H -0.02 0.39 -0.45 -0.55 8.40 7.77 2ga7A20 ALA 27 HA 0.00 0.16 0.78 -0.75 4.34 4.53 2ga7A20 ALA 27 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 2ga7A20 LEU 28 H -0.01 0.14 -0.00 -0.55 8.37 7.95 2ga7A20 LEU 28 HA -0.05 0.11 0.47 -0.75 4.35 4.12 2ga7A20 LEU 28 HB2 -0.10 -0.06 0.01 -0.04 1.64 1.45 2ga7A20 LEU 28 HB3 -0.07 0.07 0.03 -0.04 1.64 1.64 2ga7A20 LEU 28 HG -0.04 0.14 0.11 -0.04 1.64 1.82 2ga7A20 LEU 28 HD13 0.03 -0.05 -0.13 -0.04 0.93 0.75 2ga7A20 LEU 28 HD23 -0.12 0.00 -0.06 -0.04 0.89 0.67 2ga7A20 GLN 29 H -0.12 0.15 0.14 -0.55 8.47 8.10 2ga7A20 GLN 29 HA -0.16 0.06 0.40 -0.75 4.36 3.91 2ga7A20 GLN 29 HB2 -0.77 -0.06 -0.14 -0.04 2.15 1.13 2ga7A20 GLN 29 HB3 -0.82 0.05 -0.08 -0.04 2.02 1.12 2ga7A20 GLN 29 HG2 -0.36 0.00 -0.01 -0.04 2.40 1.98 2ga7A20 GLN 29 HG3 -0.22 0.04 0.07 -0.04 2.39 2.23 2ga7A20 GLN 29 HE21 -0.17 -0.00 -0.06 -0.04 6.97 6.70 2ga7A20 GLN 29 HE22 -0.11 0.04 -0.01 -0.04 7.69 7.57 2ga7A20 TYR 30 H 0.13 0.32 0.44 -0.55 8.29 8.63 2ga7A20 TYR 30 HA 0.03 0.13 0.58 -0.75 4.56 4.55 2ga7A20 TYR 30 HB2 0.04 -0.03 0.19 -0.04 3.06 3.22 2ga7A20 TYR 30 HB3 0.04 0.16 -0.11 -0.04 2.98 3.03 2ga7A20 TYR 30 HD2 0.09 0.11 -0.15 -0.04 7.15 7.15 2ga7A20 TYR 30 HE2 0.11 -0.02 -0.06 -0.04 6.85 6.84 2ga7A20 VAL 31 H 0.21 0.54 0.26 -0.55 8.24 8.70 2ga7A20 VAL 31 HA 0.20 -0.08 0.74 -0.75 4.13 4.24 2ga7A20 VAL 31 HB 0.26 -0.15 0.06 -0.04 2.12 2.25 2ga7A20 VAL 31 HG13 0.07 0.02 -0.06 -0.04 0.97 0.96 2ga7A20 VAL 31 HG23 0.13 0.03 -0.04 -0.04 0.95 1.02 2ga7A20 SER 32 H 0.08 0.45 0.49 -0.55 8.46 8.94 2ga7A20 SER 32 HA 0.04 0.14 0.65 -0.75 4.49 4.56 2ga7A20 SER 32 HB2 0.02 0.03 0.12 -0.04 3.95 4.07 2ga7A20 SER 32 HB3 0.01 -0.03 0.01 -0.04 3.93 3.89 2ga7A20 SER 33 H 0.06 0.46 0.42 -0.55 8.46 8.85 2ga7A20 SER 33 HA 0.03 0.19 0.64 -0.75 4.49 4.60 2ga7A20 SER 33 HB2 0.02 0.06 -0.01 -0.04 3.95 3.97 2ga7A20 SER 33 HB3 0.03 -0.09 -0.03 -0.04 3.93 3.80 2ga7A20 ILE 34 H 0.02 0.34 0.24 -0.55 8.25 8.31 2ga7A20 ILE 34 HA 0.03 0.10 0.88 -0.75 4.18 4.44 2ga7A20 ILE 34 HB 0.01 0.05 -0.12 -0.04 1.89 1.79 2ga7A20 ILE 34 HG12 -0.02 0.04 -0.13 -0.04 1.49 1.34 2ga7A20 ILE 34 HG13 -0.03 0.16 -0.03 -0.04 1.21 1.28 2ga7A20 ILE 34 HG23 0.00 -0.00 -0.08 -0.04 0.93 0.81 2ga7A20 ILE 34 HD13 -0.02 -0.00 0.06 -0.04 0.88 0.88 2ga7A20 VAL 35 H 0.03 0.63 0.22 -0.55 8.24 8.56 2ga7A20 VAL 35 HA 0.02 0.16 0.82 -0.75 4.13 4.38 2ga7A20 VAL 35 HB 0.04 -0.05 0.03 -0.04 2.12 2.10 2ga7A20 VAL 35 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 2ga7A20 VAL 35 HG23 0.05 0.02 -0.57 -0.04 0.95 0.41 2ga7A20 VAL 36 H 0.01 0.10 0.10 -0.55 8.24 7.90 2ga7A20 VAL 36 HA 0.01 0.02 0.77 -0.75 4.13 4.18 2ga7A20 VAL 36 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 2ga7A20 VAL 36 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.63 2ga7A20 VAL 36 HG23 -0.02 0.03 0.04 -0.04 0.95 0.95 2ga7A20 SER 37 H 0.01 0.62 0.32 -0.55 8.46 8.86 2ga7A20 SER 37 HA 0.01 0.05 0.49 -0.75 4.49 4.28 2ga7A20 SER 37 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 2ga7A20 SER 37 HB3 0.01 -0.08 0.09 -0.04 3.93 3.92 2ga7A20 LEU 38 H 0.01 0.14 0.10 -0.55 8.37 8.08 2ga7A20 LEU 38 HA 0.01 0.18 0.21 -0.75 4.35 4.00 2ga7A20 LEU 38 HB2 0.01 -0.01 -0.07 -0.04 1.64 1.52 2ga7A20 LEU 38 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.56 2ga7A20 LEU 38 HG 0.01 -0.12 0.07 -0.04 1.64 1.56 2ga7A20 LEU 38 HD13 0.01 0.04 -0.20 -0.04 0.93 0.74 2ga7A20 LEU 38 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2ga7A20 GLU 39 H 0.01 0.00 0.11 -0.55 8.60 8.18 2ga7A20 GLU 39 HA 0.02 0.22 0.60 -0.75 4.29 4.37 2ga7A20 GLU 39 HB2 0.02 0.06 0.14 -0.04 2.09 2.26 2ga7A20 GLU 39 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 2ga7A20 GLU 39 HG2 0.01 0.07 -0.13 -0.04 2.34 2.25 2ga7A20 GLU 39 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2ga7A20 ASN 40 H 0.02 -0.15 -0.40 -0.55 8.53 7.45 2ga7A20 ASN 40 HA 0.02 0.12 0.40 -0.75 4.76 4.55 2ga7A20 ASN 40 HB2 0.02 -0.05 -0.06 -0.04 2.88 2.74 2ga7A20 ASN 40 HB3 0.02 -0.20 0.16 -0.04 2.79 2.73 2ga7A20 ASN 40 HD21 0.01 -0.10 -0.04 -0.04 7.03 6.87 2ga7A20 ASN 40 HD22 0.01 0.05 -0.03 -0.04 7.74 7.72 2ga7A20 ARG 41 H 0.02 0.05 0.08 -0.55 8.46 8.05 2ga7A20 ARG 41 HA 0.03 0.25 0.56 -0.75 4.34 4.44 2ga7A20 ARG 41 HB2 0.03 -0.09 0.03 -0.04 1.90 1.84 2ga7A20 ARG 41 HB3 0.05 0.17 0.08 -0.04 1.80 2.06 2ga7A20 ARG 41 HG2 0.04 0.27 -0.43 -0.04 1.67 1.51 2ga7A20 ARG 41 HG3 0.03 -0.08 -0.19 -0.04 1.67 1.39 2ga7A20 ARG 41 HD2 0.04 -0.05 -0.09 -0.04 3.22 3.08 2ga7A20 ARG 41 HD3 0.05 0.03 -0.03 -0.04 3.22 3.23 2ga7A20 SER 42 H 0.02 0.25 0.10 -0.55 8.46 8.29 2ga7A20 SER 42 HA 0.04 0.24 0.88 -0.75 4.49 4.90 2ga7A20 SER 42 HB2 0.04 0.05 -0.13 -0.04 3.95 3.87 2ga7A20 SER 42 HB3 0.03 -0.01 -0.08 -0.04 3.93 3.83 2ga7A20 ALA 43 H 0.08 0.73 0.38 -0.55 8.40 9.04 2ga7A20 ALA 43 HA 0.03 0.02 0.92 -0.75 4.34 4.56 2ga7A20 ALA 43 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2ga7A20 ILE 44 H 0.06 0.28 -0.08 -0.55 8.25 7.95 2ga7A20 ILE 44 HA 0.17 0.27 1.06 -0.75 4.18 4.93 2ga7A20 ILE 44 HB 0.06 0.15 0.08 -0.04 1.89 2.13 2ga7A20 ILE 44 HG12 0.06 -0.06 -0.18 -0.04 1.49 1.27 2ga7A20 ILE 44 HG13 0.05 0.00 -0.18 -0.04 1.21 1.04 2ga7A20 ILE 44 HG23 0.07 -0.00 -0.03 -0.04 0.93 0.93 2ga7A20 ILE 44 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.81 2ga7A20 VAL 45 H 0.19 0.61 0.34 -0.55 8.24 8.83 2ga7A20 VAL 45 HA 0.09 0.09 0.83 -0.75 4.13 4.39 2ga7A20 VAL 45 HB 0.18 -0.06 -0.06 -0.04 2.12 2.14 2ga7A20 VAL 45 HG13 0.08 0.02 -0.03 -0.04 0.97 1.00 2ga7A20 VAL 45 HG23 -0.05 -0.01 -0.34 -0.04 0.95 0.51 2ga7A20 VAL 46 H 0.12 0.83 0.30 -0.55 8.24 8.94 2ga7A20 VAL 46 HA 0.07 0.30 0.93 -0.75 4.13 4.68 2ga7A20 VAL 46 HB 0.04 -0.07 0.24 -0.04 2.12 2.29 2ga7A20 VAL 46 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.91 2ga7A20 VAL 46 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 2ga7A20 TYR 47 H -0.25 0.29 0.13 -0.55 8.29 7.91 2ga7A20 TYR 47 HA -0.06 0.16 0.83 -0.75 4.56 4.74 2ga7A20 TYR 47 HB2 -0.01 -0.01 -0.04 -0.04 3.06 2.95 2ga7A20 TYR 47 HB3 0.05 0.05 -0.32 -0.04 2.98 2.72 2ga7A20 TYR 47 HD2 -0.17 0.04 -0.37 -0.04 7.15 6.60 2ga7A20 TYR 47 HE2 0.04 0.01 -0.30 -0.04 6.85 6.56 2ga7A20 ASN 48 H -0.71 0.20 0.01 -0.55 8.53 7.48 2ga7A20 ASN 48 HA -0.39 0.17 0.52 -0.75 4.76 4.31 2ga7A20 ASN 48 HB2 -0.27 0.20 0.12 -0.04 2.88 2.89 2ga7A20 ASN 48 HB3 -0.73 -0.05 0.19 -0.04 2.79 2.16 2ga7A20 ASN 48 HD21 -0.03 0.05 0.01 -0.04 7.03 7.02 2ga7A20 ASN 48 HD22 -0.04 0.02 -0.02 -0.04 7.74 7.66 2ga7A20 ALA 49 H -0.43 0.29 0.16 -0.55 8.40 7.88 2ga7A20 ALA 49 HA -0.00 0.08 0.56 -0.75 4.34 4.22 2ga7A20 ALA 49 HB3 -0.15 0.01 0.13 -0.04 1.41 1.37 2ga7A20 SER 50 H -0.05 0.57 -0.15 -0.55 8.46 8.29 2ga7A20 SER 50 HA -0.01 0.13 0.57 -0.75 4.49 4.43 2ga7A20 SER 50 HB2 0.09 0.03 0.06 -0.04 3.95 4.09 2ga7A20 SER 50 HB3 0.05 -0.01 0.11 -0.04 3.93 4.03 2ga7A20 SER 51 H 0.07 0.17 -0.25 -0.55 8.46 7.91 2ga7A20 SER 51 HA 0.04 0.14 0.27 -0.75 4.49 4.18 2ga7A20 SER 51 HB2 0.06 0.22 -0.04 -0.04 3.95 4.14 2ga7A20 SER 51 HB3 0.08 -0.04 -0.11 -0.04 3.93 3.82 2ga7A20 VAL 52 H 0.04 0.21 0.05 -0.55 8.24 7.99 2ga7A20 VAL 52 HA 0.05 0.10 0.28 -0.75 4.13 3.81 2ga7A20 VAL 52 HB 0.03 0.04 0.08 -0.04 2.12 2.23 2ga7A20 VAL 52 HG13 0.03 0.01 0.08 -0.04 0.97 1.05 2ga7A20 VAL 52 HG23 0.02 0.00 0.05 -0.04 0.95 0.98 2ga7A20 THR 53 H 0.10 0.57 -0.15 -0.55 8.28 8.25 2ga7A20 THR 53 HA 0.06 0.13 0.61 -0.75 4.39 4.44 2ga7A20 THR 53 HB 0.06 -0.11 0.04 -0.04 4.32 4.28 2ga7A20 THR 53 HG23 0.04 0.02 -0.15 -0.04 1.22 1.10 2ga7A20 PRO 54 HA 0.10 0.13 0.47 -0.51 4.44 4.63 2ga7A20 PRO 54 HB2 -0.00 0.05 -0.00 -0.04 2.28 2.28 2ga7A20 PRO 54 HB3 0.16 0.09 0.10 -0.04 2.02 2.32 2ga7A20 PRO 54 HG2 0.01 0.03 -0.05 -0.04 2.03 1.98 2ga7A20 PRO 54 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 2ga7A20 PRO 54 HD2 0.05 0.18 -0.03 -0.04 3.68 3.84 2ga7A20 PRO 54 HD3 0.08 0.13 -0.07 -0.04 3.65 3.75 2ga7A20 GLU 55 H 0.08 0.18 -0.34 -0.55 8.60 7.97 2ga7A20 GLU 55 HA 0.19 0.02 0.36 -0.75 4.29 4.12 2ga7A20 GLU 55 HB2 0.07 0.02 0.06 -0.04 2.09 2.20 2ga7A20 GLU 55 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 2ga7A20 GLU 55 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 2ga7A20 GLU 55 HG3 0.05 -0.06 -0.10 -0.04 2.34 2.19 2ga7A20 SER 56 H 0.07 0.36 -0.76 -0.55 8.46 7.59 2ga7A20 SER 56 HA -0.01 0.05 0.35 -0.75 4.49 4.13 2ga7A20 SER 56 HB2 0.07 0.02 0.04 -0.04 3.95 4.04 2ga7A20 SER 56 HB3 0.00 -0.02 -0.18 -0.04 3.93 3.69 2ga7A20 LEU 57 H -0.06 0.37 -0.23 -0.55 8.37 7.90 2ga7A20 LEU 57 HA -0.21 0.11 0.50 -0.75 4.35 4.00 2ga7A20 LEU 57 HB2 -0.33 0.16 0.07 -0.04 1.64 1.51 2ga7A20 LEU 57 HB3 -0.88 -0.01 -0.07 -0.04 1.64 0.64 2ga7A20 LEU 57 HG -0.23 0.05 -0.02 -0.04 1.64 1.40 2ga7A20 LEU 57 HD13 -0.13 0.00 -0.17 -0.04 0.93 0.59 2ga7A20 LEU 57 HD23 -0.42 0.00 -0.11 -0.04 0.89 0.31 2ga7A20 ARG 58 H 0.02 0.13 -0.29 -0.55 8.46 7.77 2ga7A20 ARG 58 HA -0.06 0.01 0.25 -0.75 4.34 3.79 2ga7A20 ARG 58 HB2 0.31 -0.04 0.06 -0.04 1.90 2.19 2ga7A20 ARG 58 HB3 0.09 0.20 0.15 -0.04 1.80 2.19 2ga7A20 ARG 58 HG2 0.12 -0.05 -0.03 -0.04 1.67 1.68 2ga7A20 ARG 58 HG3 0.12 0.01 -0.06 -0.04 1.67 1.70 2ga7A20 ARG 58 HD2 0.03 -0.06 -0.39 -0.04 3.22 2.76 2ga7A20 ARG 58 HD3 0.05 0.03 -0.08 -0.04 3.22 3.18 2ga7A20 LYS 59 H -0.03 0.46 -0.31 -0.55 8.42 7.98 2ga7A20 LYS 59 HA -0.02 -0.02 0.34 -0.75 4.32 3.86 2ga7A20 LYS 59 HB2 -0.05 0.27 -0.02 -0.04 1.87 2.03 2ga7A20 LYS 59 HB3 -0.05 0.02 -0.13 -0.04 1.79 1.59 2ga7A20 LYS 59 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.40 2ga7A20 LYS 59 HG3 -0.01 -0.04 0.01 -0.04 1.46 1.37 2ga7A20 LYS 59 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.56 2ga7A20 LYS 59 HD3 -0.01 0.06 -0.04 -0.04 1.68 1.66 2ga7A20 LYS 59 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2ga7A20 LYS 59 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2ga7A20 ALA 60 H -0.12 0.51 -0.48 -0.55 8.40 7.76 2ga7A20 ALA 60 HA -0.07 0.04 0.32 -0.75 4.34 3.88 2ga7A20 ALA 60 HB3 -0.14 0.00 0.04 -0.04 1.41 1.27 2ga7A20 ILE 61 H -0.10 0.44 -0.11 -0.55 8.25 7.94 2ga7A20 ILE 61 HA -0.10 0.04 0.49 -0.75 4.18 3.86 2ga7A20 ILE 61 HB -0.03 0.14 0.13 -0.04 1.89 2.09 2ga7A20 ILE 61 HG12 -0.11 -0.03 -0.06 -0.04 1.49 1.24 2ga7A20 ILE 61 HG13 -0.19 -0.02 -0.04 -0.04 1.21 0.91 2ga7A20 ILE 61 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2ga7A20 ILE 61 HD13 -0.15 -0.02 -0.05 -0.04 0.88 0.62 2ga7A20 GLU 62 H -0.01 0.32 -0.17 -0.55 8.60 8.18 2ga7A20 GLU 62 HA 0.04 -0.03 0.04 -0.75 4.29 3.59 2ga7A20 GLU 62 HB2 0.00 0.13 0.01 -0.04 2.09 2.19 2ga7A20 GLU 62 HB3 0.02 -0.04 0.03 -0.04 1.99 1.95 2ga7A20 GLU 62 HG2 0.01 0.09 -0.17 -0.04 2.34 2.23 2ga7A20 GLU 62 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.23 2ga7A20 ALA 63 H -0.01 0.48 -0.28 -0.55 8.40 8.04 2ga7A20 ALA 63 HA 0.00 0.10 0.62 -0.75 4.34 4.30 2ga7A20 ALA 63 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 2ga7A20 VAL 64 H 0.01 0.34 -0.29 -0.55 8.24 7.74 2ga7A20 VAL 64 HA 0.02 0.13 0.84 -0.75 4.13 4.37 2ga7A20 VAL 64 HB -0.00 0.01 0.06 -0.04 2.12 2.14 2ga7A20 VAL 64 HG13 0.01 0.00 0.07 -0.04 0.97 1.01 2ga7A20 VAL 64 HG23 0.04 -0.03 -0.02 -0.04 0.95 0.90 2ga7A20 SER 65 H 0.08 0.38 -0.13 -0.55 8.46 8.25 2ga7A20 SER 65 HA 0.04 0.18 0.60 -0.75 4.49 4.56 2ga7A20 SER 65 HB2 0.31 -0.10 0.01 -0.04 3.95 4.13 2ga7A20 SER 65 HB3 0.01 -0.07 0.06 -0.04 3.93 3.89 2ga7A20 PRO 66 HA 0.04 -0.05 0.49 -0.51 4.44 4.41 2ga7A20 PRO 66 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 2ga7A20 PRO 66 HB3 0.02 0.11 0.16 -0.04 2.02 2.26 2ga7A20 PRO 66 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 2ga7A20 PRO 66 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2ga7A20 PRO 66 HD2 0.02 0.08 0.07 -0.04 3.68 3.80 2ga7A20 PRO 66 HD3 0.02 0.29 -0.00 -0.04 3.65 3.92 2ga7A20 GLY 67 H 0.03 0.12 0.19 -0.55 8.43 8.23 2ga7A20 GLY 67 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 2ga7A20 GLY 67 HA3 0.00 0.11 0.46 -0.51 4.01 4.07 2ga7A20 LEU 68 H 0.01 0.33 -0.43 -0.55 8.37 7.73 2ga7A20 LEU 68 HA -0.11 0.12 0.66 -0.75 4.35 4.27 2ga7A20 LEU 68 HB2 -0.12 0.06 -0.07 -0.04 1.64 1.47 2ga7A20 LEU 68 HB3 -0.22 -0.02 0.13 -0.04 1.64 1.50 2ga7A20 LEU 68 HG -0.24 0.02 -0.01 -0.04 1.64 1.37 2ga7A20 LEU 68 HD13 -0.27 -0.00 -0.02 -0.04 0.93 0.59 2ga7A20 LEU 68 HD23 -0.94 -0.03 -0.17 -0.04 0.89 -0.29 2ga7A20 TYR 69 H 0.11 0.18 0.09 -0.55 8.29 8.12 2ga7A20 TYR 69 HA 0.01 0.18 0.47 -0.75 4.56 4.46 2ga7A20 TYR 69 HB2 0.01 -0.05 0.04 -0.04 3.06 3.01 2ga7A20 TYR 69 HB3 0.02 0.03 -0.20 -0.04 2.98 2.79 2ga7A20 TYR 69 HD2 0.00 0.09 -0.16 -0.04 7.15 7.04 2ga7A20 TYR 69 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 2ga7A20 ARG 70 H 0.11 0.59 0.29 -0.55 8.46 8.90 2ga7A20 ARG 70 HA 0.06 0.09 0.57 -0.75 4.34 4.31 2ga7A20 ARG 70 HB2 0.04 0.05 0.14 -0.04 1.90 2.09 2ga7A20 ARG 70 HB3 0.07 -0.06 0.26 -0.04 1.80 2.02 2ga7A20 ARG 70 HG2 0.04 0.08 -0.00 -0.04 1.67 1.75 2ga7A20 ARG 70 HG3 0.03 -0.00 0.04 -0.04 1.67 1.70 2ga7A20 ARG 70 HD2 0.05 -0.05 0.11 -0.04 3.22 3.28 2ga7A20 ARG 70 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 2ga7A20 VAL 71 H 0.10 0.57 0.05 -0.55 8.24 8.41 2ga7A20 VAL 71 HA 0.08 0.17 0.64 -0.75 4.13 4.26 2ga7A20 VAL 71 HB 0.10 -0.05 -0.22 -0.04 2.12 1.91 2ga7A20 VAL 71 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.87 2ga7A20 VAL 71 HG23 0.08 0.03 0.06 -0.04 0.95 1.08 2ga7A20 SER 72 H 0.05 0.59 0.32 -0.55 8.46 8.88 2ga7A20 SER 72 HA 0.01 0.10 0.83 -0.75 4.49 4.68 2ga7A20 SER 72 HB2 0.01 -0.08 0.17 -0.04 3.95 4.00 2ga7A20 SER 72 HB3 0.00 0.00 0.06 -0.04 3.93 3.95 2ga7A20 ILE 73 H -0.03 0.25 0.14 -0.55 8.25 8.06 2ga7A20 ILE 73 HA -0.29 0.20 0.88 -0.75 4.18 4.22 2ga7A20 ILE 73 HB -0.04 0.01 0.04 -0.04 1.89 1.86 2ga7A20 ILE 73 HG12 0.18 -0.05 -0.13 -0.04 1.49 1.44 2ga7A20 ILE 73 HG13 -0.24 0.07 -0.12 -0.04 1.21 0.87 2ga7A20 ILE 73 HG23 -0.26 -0.02 -0.37 -0.04 0.93 0.25 2ga7A20 ILE 73 HD13 0.14 -0.01 -0.33 -0.04 0.88 0.64 2ga7A20 THR 74 H -0.23 0.34 0.21 -0.55 8.28 8.05 2ga7A20 THR 74 HA -0.07 0.12 0.76 -0.75 4.39 4.45 2ga7A20 THR 74 HB -0.06 0.03 0.07 -0.04 4.32 4.32 2ga7A20 THR 74 HG23 -0.06 0.02 0.02 -0.04 1.22 1.16 2ga7A20 SER 75 H -0.05 0.33 0.22 -0.55 8.46 8.41 2ga7A20 SER 75 HA -0.02 0.09 0.79 -0.75 4.49 4.59 2ga7A20 SER 75 HB2 0.00 0.01 -0.08 -0.04 3.95 3.84 2ga7A20 SER 75 HB3 -0.02 -0.04 -0.06 -0.04 3.93 3.77 2ga7A20 GLU 76 H 0.00 0.14 0.06 -0.55 8.60 8.26 2ga7A20 GLU 76 HA -0.00 0.11 0.35 -0.75 4.29 3.99 2ga7A20 GLU 76 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 2ga7A20 GLU 76 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 2ga7A20 GLU 76 HG2 0.01 0.01 0.10 -0.04 2.34 2.41 2ga7A20 GLU 76 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 2ga7A20 VAL 77 H -0.00 0.70 0.09 -0.55 8.24 8.48 2ga7A20 VAL 77 HA 0.00 0.19 0.61 -0.75 4.13 4.18 2ga7A20 VAL 77 HB 0.00 0.02 -0.05 -0.04 2.12 2.05 2ga7A20 VAL 77 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 2ga7A20 VAL 77 HG23 0.01 -0.02 -0.30 -0.04 0.95 0.60