============================================================================= 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 2.891 -2.535 0.903 -99.200 -91.000 HIS 13 0.900 0.167 8.609 -17.840 -99.200 -91.000 TYR 30 0.840 -1.382 -6.385 11.120 -99.200 -91.000 TYR 47 0.840 2.883 -2.915 7.726 -99.200 -91.000 TYR 69 0.840 -3.698 0.029 -10.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ga7A7 ASN 1 HA -0.01 -0.06 0.18 -0.75 4.76 4.12 2ga7A7 ASN 1 HB2 0.00 -0.05 0.14 -0.04 2.88 2.93 2ga7A7 ASN 1 HB3 0.00 -0.02 0.06 -0.04 2.79 2.80 2ga7A7 ASN 1 HD21 -0.00 0.02 0.03 -0.04 7.03 7.05 2ga7A7 ASN 1 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 2ga7A7 ASP 2 H 0.00 0.03 0.08 -0.55 8.40 7.96 2ga7A7 ASP 2 HA -0.02 0.04 0.64 -0.75 4.63 4.54 2ga7A7 ASP 2 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 2ga7A7 ASP 2 HB3 0.02 -0.00 0.08 -0.04 2.70 2.76 2ga7A7 SER 3 H -0.11 0.47 0.33 -0.55 8.46 8.60 2ga7A7 SER 3 HA -0.08 0.15 0.68 -0.75 4.49 4.48 2ga7A7 SER 3 HB2 -0.24 -0.13 0.35 -0.04 3.95 3.89 2ga7A7 SER 3 HB3 -0.43 -0.05 -0.03 -0.04 3.93 3.37 2ga7A7 THR 4 H -0.07 0.20 0.14 -0.55 8.28 8.01 2ga7A7 THR 4 HA 0.12 0.26 0.76 -0.75 4.39 4.78 2ga7A7 THR 4 HB 0.02 -0.04 0.04 -0.04 4.32 4.30 2ga7A7 THR 4 HG23 0.07 -0.01 -0.14 -0.04 1.22 1.10 2ga7A7 ALA 5 H 0.30 0.44 0.27 -0.55 8.40 8.86 2ga7A7 ALA 5 HA 0.01 0.21 0.90 -0.75 4.34 4.71 2ga7A7 ALA 5 HB3 0.15 0.00 0.00 -0.04 1.41 1.53 2ga7A7 THR 6 H -0.11 0.31 0.26 -0.55 8.28 8.19 2ga7A7 THR 6 HA 0.11 0.25 0.90 -0.75 4.39 4.90 2ga7A7 THR 6 HB -0.04 -0.02 0.10 -0.04 4.32 4.33 2ga7A7 THR 6 HG23 0.02 -0.00 -0.22 -0.04 1.22 0.98 2ga7A7 PHE 7 H 0.28 0.70 0.29 -0.55 8.34 9.06 2ga7A7 PHE 7 HA 0.02 0.20 0.83 -0.75 4.62 4.91 2ga7A7 PHE 7 HB2 0.00 -0.03 0.08 -0.04 3.15 3.16 2ga7A7 PHE 7 HB3 0.01 0.01 -0.09 -0.04 3.06 2.95 2ga7A7 PHE 7 HD2 0.02 0.10 -0.17 -0.04 7.28 7.19 2ga7A7 PHE 7 HE2 0.01 -0.01 -0.18 -0.04 7.38 7.16 2ga7A7 PHE 7 HZ 0.05 0.13 -0.13 -0.04 7.32 7.33 2ga7A7 ILE 8 H 0.04 0.73 0.22 -0.55 8.25 8.69 2ga7A7 ILE 8 HA 0.03 0.29 0.99 -0.75 4.18 4.73 2ga7A7 ILE 8 HB 0.00 0.06 0.24 -0.04 1.89 2.14 2ga7A7 ILE 8 HG12 -0.00 0.02 -0.17 -0.04 1.49 1.29 2ga7A7 ILE 8 HG13 -0.01 -0.00 -0.07 -0.04 1.21 1.10 2ga7A7 ILE 8 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.73 2ga7A7 ILE 8 HD13 0.02 0.00 -0.18 -0.04 0.88 0.68 2ga7A7 ILE 9 H -0.01 0.80 0.29 -0.55 8.25 8.78 2ga7A7 ILE 9 HA -0.02 -0.00 0.25 -0.75 4.18 3.66 2ga7A7 ILE 9 HB -0.09 0.01 0.10 -0.04 1.89 1.88 2ga7A7 ILE 9 HG12 0.05 -0.01 -0.21 -0.04 1.49 1.29 2ga7A7 ILE 9 HG13 0.05 0.03 -0.29 -0.04 1.21 0.96 2ga7A7 ILE 9 HG23 -0.29 -0.02 -0.19 -0.04 0.93 0.39 2ga7A7 ILE 9 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 2ga7A7 ASP 10 H -0.03 0.26 -0.08 -0.55 8.40 8.00 2ga7A7 ASP 10 HA -0.10 0.18 0.82 -0.75 4.63 4.78 2ga7A7 ASP 10 HB2 -0.02 0.09 0.16 -0.04 2.71 2.91 2ga7A7 ASP 10 HB3 -0.03 0.04 0.16 -0.04 2.70 2.83 2ga7A7 GLY 11 H -0.24 0.35 -0.12 -0.55 8.43 7.88 2ga7A7 GLY 11 HA2 -0.00 0.19 0.60 -0.51 4.01 4.29 2ga7A7 GLY 11 HA3 -1.02 -0.11 0.21 -0.51 4.01 2.58 2ga7A7 MET 12 H -0.36 0.04 0.07 -0.55 8.47 7.68 2ga7A7 MET 12 HA 0.09 0.08 0.59 -0.75 4.52 4.53 2ga7A7 MET 12 HB2 0.09 -0.02 0.15 -0.04 2.15 2.33 2ga7A7 MET 12 HB3 0.08 -0.06 0.11 -0.04 2.03 2.12 2ga7A7 MET 12 HG2 0.12 -0.01 0.10 -0.04 2.63 2.81 2ga7A7 MET 12 HG3 0.29 0.02 0.04 -0.04 2.56 2.86 2ga7A7 MET 12 HE3 0.07 -0.01 0.02 -0.04 2.10 2.14 2ga7A7 HIS 13 H 0.13 0.05 0.16 -0.55 8.41 8.20 2ga7A7 HIS 13 HA -0.02 0.15 0.51 -0.75 4.63 4.51 2ga7A7 HIS 13 HB2 0.00 0.02 0.15 -0.04 3.26 3.40 2ga7A7 HIS 13 HB3 0.00 -0.08 0.15 -0.04 3.20 3.23 2ga7A7 HIS 13 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 2ga7A7 HIS 13 HE1 -0.00 -0.01 -0.00 -0.04 7.75 7.69 2ga7A7 CYS 14 H 0.12 -0.00 0.01 -0.55 8.50 8.08 2ga7A7 CYS 14 HA 0.07 0.16 0.68 -0.75 4.58 4.75 2ga7A7 CYS 14 HB2 0.05 0.07 0.11 -0.04 2.97 3.16 2ga7A7 CYS 14 HB3 0.06 -0.01 0.13 -0.04 2.97 3.10 2ga7A7 LYS 15 H 0.01 0.22 0.16 -0.55 8.42 8.25 2ga7A7 LYS 15 HA -0.06 0.12 0.77 -0.75 4.32 4.39 2ga7A7 LYS 15 HB2 -0.04 0.22 -0.08 -0.04 1.87 1.92 2ga7A7 LYS 15 HB3 -0.09 -0.11 0.07 -0.04 1.79 1.62 2ga7A7 LYS 15 HG2 -0.09 0.12 -0.72 -0.04 1.46 0.73 2ga7A7 LYS 15 HG3 -0.05 0.09 -0.15 -0.04 1.46 1.31 2ga7A7 LYS 15 HD2 -0.08 0.02 0.23 -0.04 1.69 1.81 2ga7A7 LYS 15 HD3 -0.15 -0.05 0.10 -0.04 1.68 1.54 2ga7A7 LYS 15 HE2 -0.09 0.08 0.09 -0.04 2.99 3.03 2ga7A7 LYS 15 HE3 -0.11 -0.12 0.08 -0.04 2.99 2.80 2ga7A7 SER 16 H 0.01 0.10 -0.03 -0.55 8.46 7.99 2ga7A7 SER 16 HA 0.01 0.01 0.30 -0.75 4.49 4.05 2ga7A7 SER 16 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 2ga7A7 SER 16 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 2ga7A7 CYS 17 H 0.03 0.13 -0.49 -0.55 8.50 7.63 2ga7A7 CYS 17 HA 0.06 0.06 0.33 -0.75 4.58 4.27 2ga7A7 CYS 17 HB2 0.05 0.11 -0.11 -0.04 2.97 2.97 2ga7A7 CYS 17 HB3 0.21 0.06 -0.03 -0.04 2.97 3.18 2ga7A7 VAL 18 H 0.01 0.56 -0.39 -0.55 8.24 7.87 2ga7A7 VAL 18 HA 0.01 0.04 0.36 -0.75 4.13 3.78 2ga7A7 VAL 18 HB -0.00 -0.09 -0.13 -0.04 2.12 1.85 2ga7A7 VAL 18 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 2ga7A7 VAL 18 HG23 0.00 -0.04 -0.11 -0.04 0.95 0.77 2ga7A7 SER 19 H 0.01 0.46 -0.09 -0.55 8.46 8.29 2ga7A7 SER 19 HA -0.01 -0.00 0.26 -0.75 4.49 3.99 2ga7A7 SER 19 HB2 -0.00 0.04 0.04 -0.04 3.95 3.99 2ga7A7 SER 19 HB3 0.00 -0.01 0.07 -0.04 3.93 3.94 2ga7A7 ASN 20 H 0.01 0.18 -0.24 -0.55 8.53 7.93 2ga7A7 ASN 20 HA -0.01 0.05 0.43 -0.75 4.76 4.48 2ga7A7 ASN 20 HB2 0.01 -0.02 0.08 -0.04 2.88 2.91 2ga7A7 ASN 20 HB3 0.02 0.07 0.14 -0.04 2.79 2.97 2ga7A7 ASN 20 HD21 -0.01 0.04 -0.08 -0.04 7.03 6.94 2ga7A7 ASN 20 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.66 2ga7A7 ILE 21 H 0.01 0.34 -0.25 -0.55 8.25 7.80 2ga7A7 ILE 21 HA -0.03 0.11 0.44 -0.75 4.18 3.95 2ga7A7 ILE 21 HB -0.01 0.06 0.09 -0.04 1.89 1.99 2ga7A7 ILE 21 HG12 0.02 0.18 -0.03 -0.04 1.49 1.62 2ga7A7 ILE 21 HG13 0.04 0.05 -0.01 -0.04 1.21 1.25 2ga7A7 ILE 21 HG23 -0.07 -0.03 -0.33 -0.04 0.93 0.46 2ga7A7 ILE 21 HD13 0.13 -0.05 -0.14 -0.04 0.88 0.78 2ga7A7 GLU 22 H -0.02 0.66 0.07 -0.55 8.60 8.76 2ga7A7 GLU 22 HA -0.06 -0.02 0.32 -0.75 4.29 3.78 2ga7A7 GLU 22 HB2 -0.02 -0.09 0.07 -0.04 2.09 2.01 2ga7A7 GLU 22 HB3 -0.02 0.10 0.06 -0.04 1.99 2.09 2ga7A7 GLU 22 HG2 -0.02 0.10 -0.06 -0.04 2.34 2.33 2ga7A7 GLU 22 HG3 -0.02 -0.01 -0.16 -0.04 2.34 2.11 2ga7A7 SER 23 H -0.02 0.65 -0.17 -0.55 8.46 8.37 2ga7A7 SER 23 HA -0.03 -0.00 0.36 -0.75 4.49 4.07 2ga7A7 SER 23 HB2 -0.02 0.06 0.11 -0.04 3.95 4.06 2ga7A7 SER 23 HB3 -0.02 0.12 0.05 -0.04 3.93 4.04 2ga7A7 THR 24 H -0.04 0.34 -0.28 -0.55 8.28 7.74 2ga7A7 THR 24 HA -0.05 0.10 0.60 -0.75 4.39 4.29 2ga7A7 THR 24 HB -0.04 0.05 0.10 -0.04 4.32 4.39 2ga7A7 THR 24 HG23 -0.07 0.03 -0.02 -0.04 1.22 1.13 2ga7A7 LEU 25 H -0.08 0.50 -0.07 -0.55 8.37 8.17 2ga7A7 LEU 25 HA -0.15 -0.01 0.47 -0.75 4.35 3.91 2ga7A7 LEU 25 HB2 -0.10 0.09 0.13 -0.04 1.64 1.72 2ga7A7 LEU 25 HB3 -0.15 -0.06 -0.03 -0.04 1.64 1.36 2ga7A7 LEU 25 HG -0.15 0.14 -0.06 -0.04 1.64 1.53 2ga7A7 LEU 25 HD13 -0.19 -0.04 -0.18 -0.04 0.93 0.48 2ga7A7 LEU 25 HD23 -0.32 0.01 -0.01 -0.04 0.89 0.53 2ga7A7 SER 26 H -0.06 0.62 -0.21 -0.55 8.46 8.26 2ga7A7 SER 26 HA -0.04 -0.03 0.26 -0.75 4.49 3.92 2ga7A7 SER 26 HB2 -0.02 -0.08 0.09 -0.04 3.95 3.89 2ga7A7 SER 26 HB3 -0.03 0.07 0.08 -0.04 3.93 4.00 2ga7A7 ALA 27 H -0.07 0.26 -0.85 -0.55 8.40 7.19 2ga7A7 ALA 27 HA -0.05 0.14 0.68 -0.75 4.34 4.35 2ga7A7 ALA 27 HB3 -0.05 0.02 0.05 -0.04 1.41 1.38 2ga7A7 LEU 28 H -0.12 0.25 -0.14 -0.55 8.37 7.82 2ga7A7 LEU 28 HA -0.18 0.14 0.65 -0.75 4.35 4.21 2ga7A7 LEU 28 HB2 -0.24 0.07 0.10 -0.04 1.64 1.52 2ga7A7 LEU 28 HB3 -0.40 -0.12 0.10 -0.04 1.64 1.18 2ga7A7 LEU 28 HG -0.15 0.16 0.08 -0.04 1.64 1.69 2ga7A7 LEU 28 HD13 -0.19 -0.02 -0.00 -0.04 0.93 0.67 2ga7A7 LEU 28 HD23 -0.13 0.00 -0.07 -0.04 0.89 0.65 2ga7A7 GLN 29 H -0.41 0.13 0.13 -0.55 8.47 7.78 2ga7A7 GLN 29 HA -0.10 0.16 0.18 -0.75 4.36 3.84 2ga7A7 GLN 29 HB2 -0.18 -0.03 0.10 -0.04 2.15 2.00 2ga7A7 GLN 29 HB3 0.01 0.02 0.16 -0.04 2.02 2.18 2ga7A7 GLN 29 HG2 -0.02 -0.00 0.05 -0.04 2.40 2.39 2ga7A7 GLN 29 HG3 -0.06 0.07 0.02 -0.04 2.39 2.39 2ga7A7 GLN 29 HE21 -0.05 0.03 0.03 -0.04 6.97 6.93 2ga7A7 GLN 29 HE22 -0.07 0.01 0.04 -0.04 7.69 7.63 2ga7A7 TYR 30 H -0.39 0.07 -0.54 -0.55 8.29 6.88 2ga7A7 TYR 30 HA 0.05 0.18 0.67 -0.75 4.56 4.70 2ga7A7 TYR 30 HB2 0.07 -0.07 0.18 -0.04 3.06 3.20 2ga7A7 TYR 30 HB3 0.05 0.17 -0.12 -0.04 2.98 3.03 2ga7A7 TYR 30 HD2 0.16 -0.03 -0.10 -0.04 7.15 7.13 2ga7A7 TYR 30 HE2 0.14 0.01 -0.04 -0.04 6.85 6.93 2ga7A7 VAL 31 H 0.04 0.36 0.08 -0.55 8.24 8.17 2ga7A7 VAL 31 HA 0.21 0.09 1.10 -0.75 4.13 4.78 2ga7A7 VAL 31 HB 0.08 -0.03 0.05 -0.04 2.12 2.18 2ga7A7 VAL 31 HG13 -0.09 0.04 -0.04 -0.04 0.97 0.84 2ga7A7 VAL 31 HG23 0.02 0.00 -0.09 -0.04 0.95 0.84 2ga7A7 SER 32 H 0.11 0.49 0.20 -0.55 8.46 8.71 2ga7A7 SER 32 HA 0.04 0.16 0.75 -0.75 4.49 4.70 2ga7A7 SER 32 HB2 0.06 -0.04 -0.04 -0.04 3.95 3.89 2ga7A7 SER 32 HB3 0.06 -0.01 -0.08 -0.04 3.93 3.85 2ga7A7 SER 33 H 0.07 0.32 0.22 -0.55 8.46 8.52 2ga7A7 SER 33 HA 0.03 0.13 0.57 -0.75 4.49 4.46 2ga7A7 SER 33 HB2 0.03 0.08 0.15 -0.04 3.95 4.16 2ga7A7 SER 33 HB3 0.05 -0.00 -0.39 -0.04 3.93 3.54 2ga7A7 ILE 34 H 0.02 0.40 0.22 -0.55 8.25 8.34 2ga7A7 ILE 34 HA 0.02 0.12 0.84 -0.75 4.18 4.40 2ga7A7 ILE 34 HB -0.01 0.04 -0.22 -0.04 1.89 1.66 2ga7A7 ILE 34 HG12 -0.04 0.04 -0.05 -0.04 1.49 1.40 2ga7A7 ILE 34 HG13 -0.04 0.14 -0.01 -0.04 1.21 1.26 2ga7A7 ILE 34 HG23 -0.01 0.00 -0.04 -0.04 0.93 0.85 2ga7A7 ILE 34 HD13 -0.02 -0.01 0.06 -0.04 0.88 0.87 2ga7A7 VAL 35 H 0.02 0.54 0.19 -0.55 8.24 8.44 2ga7A7 VAL 35 HA 0.02 0.13 0.78 -0.75 4.13 4.31 2ga7A7 VAL 35 HB 0.04 -0.06 0.06 -0.04 2.12 2.11 2ga7A7 VAL 35 HG13 0.02 0.03 -0.00 -0.04 0.97 0.98 2ga7A7 VAL 35 HG23 0.05 0.05 -0.52 -0.04 0.95 0.48 2ga7A7 VAL 36 H 0.01 0.11 0.10 -0.55 8.24 7.90 2ga7A7 VAL 36 HA 0.02 0.11 0.87 -0.75 4.13 4.38 2ga7A7 VAL 36 HB -0.00 -0.03 0.10 -0.04 2.12 2.15 2ga7A7 VAL 36 HG13 0.00 -0.03 -0.29 -0.04 0.97 0.61 2ga7A7 VAL 36 HG23 -0.00 0.04 0.02 -0.04 0.95 0.97 2ga7A7 SER 37 H 0.01 0.72 0.38 -0.55 8.46 9.03 2ga7A7 SER 37 HA 0.01 0.09 0.74 -0.75 4.49 4.57 2ga7A7 SER 37 HB2 0.00 -0.22 0.20 -0.04 3.95 3.89 2ga7A7 SER 37 HB3 0.01 0.00 0.11 -0.04 3.93 4.01 2ga7A7 LEU 38 H 0.00 0.16 0.12 -0.55 8.37 8.11 2ga7A7 LEU 38 HA -0.01 0.23 0.34 -0.75 4.35 4.16 2ga7A7 LEU 38 HB2 0.00 -0.01 -0.05 -0.04 1.64 1.54 2ga7A7 LEU 38 HB3 0.00 0.02 -0.03 -0.04 1.64 1.60 2ga7A7 LEU 38 HG 0.00 -0.10 0.04 -0.04 1.64 1.54 2ga7A7 LEU 38 HD13 0.01 0.01 -0.22 -0.04 0.93 0.68 2ga7A7 LEU 38 HD23 0.00 0.03 0.01 -0.04 0.89 0.89 2ga7A7 GLU 39 H 0.00 0.02 0.10 -0.55 8.60 8.17 2ga7A7 GLU 39 HA 0.00 0.09 0.54 -0.75 4.29 4.17 2ga7A7 GLU 39 HB2 0.00 0.09 0.09 -0.04 2.09 2.23 2ga7A7 GLU 39 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 2ga7A7 GLU 39 HG2 0.00 0.09 -0.15 -0.04 2.34 2.24 2ga7A7 GLU 39 HG3 0.00 0.07 0.01 -0.04 2.34 2.39 2ga7A7 ASN 40 H -0.01 -0.13 -0.44 -0.55 8.53 7.41 2ga7A7 ASN 40 HA -0.01 0.19 0.51 -0.75 4.76 4.69 2ga7A7 ASN 40 HB2 -0.00 -0.05 0.06 -0.04 2.88 2.85 2ga7A7 ASN 40 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.82 2ga7A7 ASN 40 HD21 0.00 -0.13 -0.03 -0.04 7.03 6.82 2ga7A7 ASN 40 HD22 0.00 0.07 -0.05 -0.04 7.74 7.72 2ga7A7 ARG 41 H -0.01 -0.01 0.14 -0.55 8.46 8.02 2ga7A7 ARG 41 HA -0.05 0.11 0.35 -0.75 4.34 4.00 2ga7A7 ARG 41 HB2 -0.04 -0.19 0.10 -0.04 1.90 1.72 2ga7A7 ARG 41 HB3 -0.07 0.26 0.23 -0.04 1.80 2.17 2ga7A7 ARG 41 HG2 -0.03 -0.02 -0.66 -0.04 1.67 0.91 2ga7A7 ARG 41 HG3 -0.02 -0.06 -0.19 -0.04 1.67 1.35 2ga7A7 ARG 41 HD2 -0.04 -0.06 -0.16 -0.04 3.22 2.91 2ga7A7 ARG 41 HD3 -0.07 0.14 -0.04 -0.04 3.22 3.21 2ga7A7 SER 42 H -0.00 0.27 0.26 -0.55 8.46 8.44 2ga7A7 SER 42 HA 0.03 0.29 0.94 -0.75 4.49 4.99 2ga7A7 SER 42 HB2 0.03 0.07 -0.07 -0.04 3.95 3.94 2ga7A7 SER 42 HB3 0.02 0.06 -0.06 -0.04 3.93 3.90 2ga7A7 ALA 43 H 0.09 0.71 0.36 -0.55 8.40 9.00 2ga7A7 ALA 43 HA 0.04 0.04 0.92 -0.75 4.34 4.59 2ga7A7 ALA 43 HB3 0.04 0.02 0.07 -0.04 1.41 1.49 2ga7A7 ILE 44 H 0.06 0.39 0.03 -0.55 8.25 8.17 2ga7A7 ILE 44 HA 0.16 0.33 1.02 -0.75 4.18 4.93 2ga7A7 ILE 44 HB 0.06 0.15 0.10 -0.04 1.89 2.16 2ga7A7 ILE 44 HG12 0.07 0.01 -0.07 -0.04 1.49 1.47 2ga7A7 ILE 44 HG13 0.06 -0.12 -0.30 -0.04 1.21 0.81 2ga7A7 ILE 44 HG23 0.07 0.02 -0.10 -0.04 0.93 0.88 2ga7A7 ILE 44 HD13 0.03 0.00 -0.08 -0.04 0.88 0.79 2ga7A7 VAL 45 H 0.18 0.52 0.26 -0.55 8.24 8.65 2ga7A7 VAL 45 HA 0.08 0.08 0.77 -0.75 4.13 4.31 2ga7A7 VAL 45 HB 0.10 -0.05 -0.07 -0.04 2.12 2.07 2ga7A7 VAL 45 HG13 -0.03 0.03 -0.11 -0.04 0.97 0.82 2ga7A7 VAL 45 HG23 -0.06 -0.02 -0.34 -0.04 0.95 0.49 2ga7A7 VAL 46 H 0.13 0.70 0.21 -0.55 8.24 8.73 2ga7A7 VAL 46 HA 0.17 0.36 0.96 -0.75 4.13 4.87 2ga7A7 VAL 46 HB 0.09 -0.12 0.09 -0.04 2.12 2.14 2ga7A7 VAL 46 HG13 0.06 0.03 -0.11 -0.04 0.97 0.91 2ga7A7 VAL 46 HG23 0.06 0.02 -0.08 -0.04 0.95 0.91 2ga7A7 TYR 47 H 0.11 0.52 0.18 -0.55 8.29 8.55 2ga7A7 TYR 47 HA 0.11 0.15 0.78 -0.75 4.56 4.84 2ga7A7 TYR 47 HB2 0.28 0.07 0.03 -0.04 3.06 3.39 2ga7A7 TYR 47 HB3 0.12 0.07 -0.37 -0.04 2.98 2.76 2ga7A7 TYR 47 HD2 0.23 0.03 -0.33 -0.04 7.15 7.04 2ga7A7 TYR 47 HE2 0.18 -0.02 -0.10 -0.04 6.85 6.87 2ga7A7 ASN 48 H 0.36 0.41 0.22 -0.55 8.53 8.98 2ga7A7 ASN 48 HA -0.16 0.07 0.70 -0.75 4.76 4.61 2ga7A7 ASN 48 HB2 -0.21 0.01 0.18 -0.04 2.88 2.82 2ga7A7 ASN 48 HB3 -0.22 -0.01 -0.03 -0.04 2.79 2.48 2ga7A7 ASN 48 HD21 0.10 0.02 -0.05 -0.04 7.03 7.06 2ga7A7 ASN 48 HD22 0.03 0.02 -0.07 -0.04 7.74 7.69 2ga7A7 ALA 49 H -0.26 0.35 0.26 -0.55 8.40 8.21 2ga7A7 ALA 49 HA -0.16 0.04 0.40 -0.75 4.34 3.87 2ga7A7 ALA 49 HB3 -0.41 0.02 -0.16 -0.04 1.41 0.83 2ga7A7 SER 50 H -0.08 0.21 -0.05 -0.55 8.46 8.00 2ga7A7 SER 50 HA -0.05 -0.00 0.41 -0.75 4.49 4.10 2ga7A7 SER 50 HB2 -0.05 0.03 0.20 -0.04 3.95 4.10 2ga7A7 SER 50 HB3 -0.06 0.09 0.34 -0.04 3.93 4.25 2ga7A7 SER 51 H -0.05 0.20 -0.01 -0.55 8.46 8.06 2ga7A7 SER 51 HA -0.03 0.12 0.31 -0.75 4.49 4.14 2ga7A7 SER 51 HB2 -0.03 0.00 0.11 -0.04 3.95 3.99 2ga7A7 SER 51 HB3 -0.04 0.01 0.12 -0.04 3.93 3.98 2ga7A7 VAL 52 H -0.03 0.74 -0.09 -0.55 8.24 8.32 2ga7A7 VAL 52 HA -0.02 0.12 0.51 -0.75 4.13 3.98 2ga7A7 VAL 52 HB -0.05 -0.09 0.07 -0.04 2.12 2.00 2ga7A7 VAL 52 HG13 -0.09 0.02 -0.20 -0.04 0.97 0.65 2ga7A7 VAL 52 HG23 -0.09 -0.02 -0.37 -0.04 0.95 0.43 2ga7A7 THR 53 H 0.02 0.18 0.07 -0.55 8.28 8.00 2ga7A7 THR 53 HA 0.05 0.22 0.79 -0.75 4.39 4.69 2ga7A7 THR 53 HB 0.07 -0.09 0.01 -0.04 4.32 4.26 2ga7A7 THR 53 HG23 0.03 0.03 -0.04 -0.04 1.22 1.20 2ga7A7 PRO 54 HA 0.38 0.14 0.37 -0.51 4.44 4.81 2ga7A7 PRO 54 HB2 0.17 0.07 -0.07 -0.04 2.28 2.40 2ga7A7 PRO 54 HB3 0.13 0.00 0.04 -0.04 2.02 2.15 2ga7A7 PRO 54 HG2 0.05 0.00 -0.04 -0.04 2.03 2.01 2ga7A7 PRO 54 HG3 0.02 0.03 -0.05 -0.04 2.03 1.99 2ga7A7 PRO 54 HD2 0.05 0.12 0.24 -0.04 3.68 4.05 2ga7A7 PRO 54 HD3 0.04 0.34 0.11 -0.04 3.65 4.09 2ga7A7 GLU 55 H 0.13 0.19 -0.21 -0.55 8.60 8.16 2ga7A7 GLU 55 HA 0.22 0.05 0.28 -0.75 4.29 4.08 2ga7A7 GLU 55 HB2 0.08 -0.04 -0.04 -0.04 2.09 2.06 2ga7A7 GLU 55 HB3 0.09 0.07 -0.21 -0.04 1.99 1.90 2ga7A7 GLU 55 HG2 0.07 -0.01 -0.00 -0.04 2.34 2.36 2ga7A7 GLU 55 HG3 0.05 0.05 -0.02 -0.04 2.34 2.38 2ga7A7 SER 56 H 0.15 0.31 -0.70 -0.55 8.46 7.66 2ga7A7 SER 56 HA 0.07 0.03 0.40 -0.75 4.49 4.24 2ga7A7 SER 56 HB2 0.20 0.05 0.10 -0.04 3.95 4.26 2ga7A7 SER 56 HB3 0.13 -0.01 -0.03 -0.04 3.93 3.97 2ga7A7 LEU 57 H 0.07 0.43 -0.12 -0.55 8.37 8.21 2ga7A7 LEU 57 HA -0.20 0.06 0.23 -0.75 4.35 3.69 2ga7A7 LEU 57 HB2 -0.21 0.15 0.06 -0.04 1.64 1.60 2ga7A7 LEU 57 HB3 -0.80 -0.02 -0.07 -0.04 1.64 0.70 2ga7A7 LEU 57 HG -0.35 0.02 -0.00 -0.04 1.64 1.26 2ga7A7 LEU 57 HD13 -0.15 0.00 -0.04 -0.04 0.93 0.70 2ga7A7 LEU 57 HD23 -0.83 0.00 -0.11 -0.04 0.89 -0.08 2ga7A7 ARG 58 H 0.06 0.26 -0.47 -0.55 8.46 7.76 2ga7A7 ARG 58 HA -0.12 -0.02 0.24 -0.75 4.34 3.68 2ga7A7 ARG 58 HB2 0.37 -0.05 0.06 -0.04 1.90 2.23 2ga7A7 ARG 58 HB3 0.12 0.17 0.04 -0.04 1.80 2.09 2ga7A7 ARG 58 HG2 0.14 -0.10 0.05 -0.04 1.67 1.72 2ga7A7 ARG 58 HG3 0.24 0.03 -0.05 -0.04 1.67 1.85 2ga7A7 ARG 58 HD2 0.07 -0.05 -0.18 -0.04 3.22 3.01 2ga7A7 ARG 58 HD3 0.09 0.05 -0.02 -0.04 3.22 3.31 2ga7A7 LYS 59 H -0.02 0.47 -0.31 -0.55 8.42 8.00 2ga7A7 LYS 59 HA -0.01 -0.02 0.39 -0.75 4.32 3.92 2ga7A7 LYS 59 HB2 -0.02 0.22 0.13 -0.04 1.87 2.16 2ga7A7 LYS 59 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.78 2ga7A7 LYS 59 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 2ga7A7 LYS 59 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 2ga7A7 LYS 59 HD2 0.03 0.05 0.07 -0.04 1.69 1.80 2ga7A7 LYS 59 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 2ga7A7 LYS 59 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.91 2ga7A7 LYS 59 HE3 0.04 -0.05 -0.06 -0.04 2.99 2.88 2ga7A7 ALA 60 H -0.11 0.48 -0.32 -0.55 8.40 7.90 2ga7A7 ALA 60 HA -0.06 0.06 0.46 -0.75 4.34 4.04 2ga7A7 ALA 60 HB3 -0.14 0.03 0.04 -0.04 1.41 1.30 2ga7A7 ILE 61 H -0.09 0.27 -0.16 -0.55 8.25 7.72 2ga7A7 ILE 61 HA 0.04 0.02 0.49 -0.75 4.18 3.98 2ga7A7 ILE 61 HB 0.03 0.19 0.13 -0.04 1.89 2.20 2ga7A7 ILE 61 HG12 0.05 -0.03 -0.10 -0.04 1.49 1.37 2ga7A7 ILE 61 HG13 0.01 -0.03 -0.06 -0.04 1.21 1.09 2ga7A7 ILE 61 HG23 0.20 -0.02 -0.19 -0.04 0.93 0.88 2ga7A7 ILE 61 HD13 -0.25 -0.02 -0.12 -0.04 0.88 0.45 2ga7A7 GLU 62 H -0.00 0.45 -0.15 -0.55 8.60 8.36 2ga7A7 GLU 62 HA -0.02 -0.00 0.17 -0.75 4.29 3.69 2ga7A7 GLU 62 HB2 -0.01 0.11 0.12 -0.04 2.09 2.26 2ga7A7 GLU 62 HB3 -0.02 -0.06 -0.00 -0.04 1.99 1.87 2ga7A7 GLU 62 HG2 0.04 0.13 -0.03 -0.04 2.34 2.43 2ga7A7 GLU 62 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.24 2ga7A7 ALA 63 H -0.04 0.52 -0.19 -0.55 8.40 8.15 2ga7A7 ALA 63 HA -0.05 0.01 0.12 -0.75 4.34 3.67 2ga7A7 ALA 63 HB3 -0.04 0.02 0.08 -0.04 1.41 1.44 2ga7A7 VAL 64 H -0.08 0.22 -0.57 -0.55 8.24 7.25 2ga7A7 VAL 64 HA -0.08 0.13 0.82 -0.75 4.13 4.25 2ga7A7 VAL 64 HB -0.03 -0.01 0.02 -0.04 2.12 2.06 2ga7A7 VAL 64 HG13 -0.03 0.02 0.00 -0.04 0.97 0.93 2ga7A7 VAL 64 HG23 -0.03 -0.03 -0.01 -0.04 0.95 0.84 2ga7A7 SER 65 H -0.28 0.30 -0.10 -0.55 8.46 7.83 2ga7A7 SER 65 HA -0.27 0.18 0.76 -0.75 4.49 4.41 2ga7A7 SER 65 HB2 -2.20 -0.05 0.08 -0.04 3.95 1.74 2ga7A7 SER 65 HB3 -0.74 -0.06 0.10 -0.04 3.93 3.19 2ga7A7 PRO 66 HA -0.07 -0.02 0.36 -0.51 4.44 4.20 2ga7A7 PRO 66 HB2 -0.03 -0.00 -0.02 -0.04 2.28 2.18 2ga7A7 PRO 66 HB3 -0.05 0.04 -0.02 -0.04 2.02 1.94 2ga7A7 PRO 66 HG2 -0.05 -0.01 0.06 -0.04 2.03 1.99 2ga7A7 PRO 66 HG3 -0.05 0.05 -0.01 -0.04 2.03 1.97 2ga7A7 PRO 66 HD2 -0.11 0.09 0.02 -0.04 3.68 3.64 2ga7A7 PRO 66 HD3 -0.11 0.22 -0.15 -0.04 3.65 3.56 2ga7A7 GLY 67 H -0.01 0.15 0.16 -0.55 8.43 8.18 2ga7A7 GLY 67 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 2ga7A7 GLY 67 HA3 -0.00 0.11 0.49 -0.51 4.01 4.10 2ga7A7 LEU 68 H -0.04 0.22 -0.78 -0.55 8.37 7.23 2ga7A7 LEU 68 HA 0.06 0.12 0.66 -0.75 4.35 4.44 2ga7A7 LEU 68 HB2 -0.05 0.04 -0.10 -0.04 1.64 1.48 2ga7A7 LEU 68 HB3 -0.05 0.01 0.04 -0.04 1.64 1.59 2ga7A7 LEU 68 HG 0.05 0.01 -0.02 -0.04 1.64 1.63 2ga7A7 LEU 68 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 2ga7A7 LEU 68 HD23 0.19 -0.03 -0.15 -0.04 0.89 0.86 2ga7A7 TYR 69 H 0.10 0.38 0.10 -0.55 8.29 8.31 2ga7A7 TYR 69 HA 0.01 0.19 0.33 -0.75 4.56 4.34 2ga7A7 TYR 69 HB2 0.01 0.03 0.06 -0.04 3.06 3.12 2ga7A7 TYR 69 HB3 0.01 -0.09 -0.14 -0.04 2.98 2.73 2ga7A7 TYR 69 HD2 0.00 0.05 -0.19 -0.04 7.15 6.96 2ga7A7 TYR 69 HE2 0.00 0.02 -0.06 -0.04 6.85 6.77 2ga7A7 ARG 70 H 0.08 0.83 0.33 -0.55 8.46 9.14 2ga7A7 ARG 70 HA 0.05 0.04 0.33 -0.75 4.34 4.01 2ga7A7 ARG 70 HB2 0.01 0.04 0.31 -0.04 1.90 2.22 2ga7A7 ARG 70 HB3 0.02 -0.07 0.25 -0.04 1.80 1.95 2ga7A7 ARG 70 HG2 0.02 -0.08 0.09 -0.04 1.67 1.65 2ga7A7 ARG 70 HG3 0.04 0.01 0.03 -0.04 1.67 1.71 2ga7A7 ARG 70 HD2 0.05 0.33 0.28 -0.04 3.22 3.84 2ga7A7 ARG 70 HD3 0.01 -0.12 0.13 -0.04 3.22 3.20 2ga7A7 VAL 71 H 0.09 0.65 -0.15 -0.55 8.24 8.28 2ga7A7 VAL 71 HA 0.05 0.19 0.28 -0.75 4.13 3.89 2ga7A7 VAL 71 HB 0.11 -0.06 -0.16 -0.04 2.12 1.97 2ga7A7 VAL 71 HG13 0.14 0.01 -0.04 -0.04 0.97 1.04 2ga7A7 VAL 71 HG23 0.14 -0.03 -0.49 -0.04 0.95 0.53 2ga7A7 SER 72 H 0.03 0.68 0.40 -0.55 8.46 9.03 2ga7A7 SER 72 HA 0.01 0.08 0.78 -0.75 4.49 4.61 2ga7A7 SER 72 HB2 -0.00 -0.03 0.28 -0.04 3.95 4.16 2ga7A7 SER 72 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 2ga7A7 ILE 73 H -0.03 0.20 0.24 -0.55 8.25 8.11 2ga7A7 ILE 73 HA -0.26 0.15 0.73 -0.75 4.18 4.05 2ga7A7 ILE 73 HB -0.06 0.02 0.06 -0.04 1.89 1.87 2ga7A7 ILE 73 HG12 0.06 0.19 -0.12 -0.04 1.49 1.58 2ga7A7 ILE 73 HG13 0.15 -0.04 -0.09 -0.04 1.21 1.20 2ga7A7 ILE 73 HG23 -0.45 -0.01 -0.20 -0.04 0.93 0.22 2ga7A7 ILE 73 HD13 0.10 -0.02 -0.44 -0.04 0.88 0.48 2ga7A7 THR 74 H -0.30 0.42 0.30 -0.55 8.28 8.15 2ga7A7 THR 74 HA -0.08 0.15 0.97 -0.75 4.39 4.67 2ga7A7 THR 74 HB -0.06 -0.00 0.05 -0.04 4.32 4.27 2ga7A7 THR 74 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.03 2ga7A7 SER 75 H -0.06 0.38 0.23 -0.55 8.46 8.47 2ga7A7 SER 75 HA -0.04 0.07 0.28 -0.75 4.49 4.05 2ga7A7 SER 75 HB2 -0.05 0.22 0.44 -0.04 3.95 4.53 2ga7A7 SER 75 HB3 -0.04 -0.06 -0.09 -0.04 3.93 3.70 2ga7A7 GLU 76 H -0.03 0.15 0.12 -0.55 8.60 8.29 2ga7A7 GLU 76 HA -0.02 0.08 0.32 -0.75 4.29 3.92 2ga7A7 GLU 76 HB2 -0.02 0.04 0.26 -0.04 2.09 2.33 2ga7A7 GLU 76 HB3 -0.02 0.04 0.14 -0.04 1.99 2.12 2ga7A7 GLU 76 HG2 -0.02 0.05 0.08 -0.04 2.34 2.40 2ga7A7 GLU 76 HG3 -0.03 0.01 0.05 -0.04 2.34 2.33 2ga7A7 VAL 77 H -0.02 0.54 0.39 -0.55 8.24 8.60 2ga7A7 VAL 77 HA -0.00 0.21 0.67 -0.75 4.13 4.25 2ga7A7 VAL 77 HB -0.01 0.05 0.04 -0.04 2.12 2.16 2ga7A7 VAL 77 HG13 0.01 0.00 0.04 -0.04 0.97 0.98 2ga7A7 VAL 77 HG23 0.01 -0.01 -0.29 -0.04 0.95 0.61