============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 3 0.840 -10.497 1.150 -1.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4hirA31 VAL 1 HA -0.05 -0.05 0.21 -0.75 4.13 3.48 4hirA31 VAL 1 HB -0.04 -0.03 0.12 -0.04 2.12 2.13 4hirA31 VAL 1 HG13 -0.14 0.01 -0.08 -0.04 0.97 0.72 4hirA31 VAL 1 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.90 4hirA31 VAL 2 H -0.04 0.07 0.11 -0.55 8.24 7.83 4hirA31 VAL 2 HA 0.06 0.10 0.74 -0.75 4.13 4.27 4hirA31 VAL 2 HB 0.01 0.06 0.02 -0.04 2.12 2.17 4hirA31 VAL 2 HG13 0.07 -0.06 0.04 -0.04 0.97 0.98 4hirA31 VAL 2 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 4hirA31 TYR 3 H 0.25 0.05 0.07 -0.55 8.29 8.11 4hirA31 TYR 3 HA 0.00 0.12 0.57 -0.75 4.56 4.50 4hirA31 TYR 3 HB2 0.00 -0.04 -0.01 -0.04 3.06 2.96 4hirA31 TYR 3 HB3 0.00 0.02 0.29 -0.04 2.98 3.26 4hirA31 TYR 3 HD2 0.00 -0.03 0.08 -0.04 7.15 7.16 4hirA31 TYR 3 HE2 0.00 -0.01 0.03 -0.04 6.85 6.83 4hirA31 THR 4 H 0.20 0.12 0.18 -0.55 8.28 8.24 4hirA31 THR 4 HA 0.05 0.19 0.71 -0.75 4.39 4.59 4hirA31 THR 4 HB 0.04 0.06 0.13 -0.04 4.32 4.50 4hirA31 THR 4 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 4hirA31 ASP 5 H 0.03 0.13 0.15 -0.55 8.40 8.17 4hirA31 ASP 5 HA 0.03 -0.07 0.81 -0.75 4.63 4.65 4hirA31 ASP 5 HB2 0.01 0.11 0.03 -0.04 2.71 2.82 4hirA31 ASP 5 HB3 0.01 0.07 0.14 -0.04 2.70 2.88 4hirA31 CYS 6 H 0.01 0.21 0.22 -0.55 8.50 8.39 4hirA31 CYS 6 HA 0.01 0.07 0.50 -0.75 4.58 4.40 4hirA31 CYS 6 HB2 0.00 0.04 -0.06 -0.04 2.97 2.91 4hirA31 CYS 6 HB3 -0.00 0.03 0.11 -0.04 2.97 3.06 4hirA31 THR 7 H 0.00 0.12 0.20 -0.55 8.28 8.06 4hirA31 THR 7 HA 0.00 0.16 0.61 -0.75 4.39 4.42 4hirA31 THR 7 HB 0.00 -0.01 0.17 -0.04 4.32 4.45 4hirA31 THR 7 HG23 0.01 0.03 -0.26 -0.04 1.22 0.96 4hirA31 GLU 8 H 0.00 0.08 0.19 -0.55 8.60 8.33 4hirA31 GLU 8 HA -0.00 0.11 0.59 -0.75 4.29 4.24 4hirA31 GLU 8 HB2 0.00 -0.09 -0.14 -0.04 2.09 1.82 4hirA31 GLU 8 HB3 -0.00 0.13 0.02 -0.04 1.99 2.09 4hirA31 GLU 8 HG2 0.00 0.26 0.23 -0.04 2.34 2.80 4hirA31 GLU 8 HG3 0.00 -0.00 -0.01 -0.04 2.34 2.28 4hirA31 SER 9 H -0.00 0.16 0.16 -0.55 8.46 8.23 4hirA31 SER 9 HA -0.00 -0.05 0.47 -0.75 4.49 4.15 4hirA31 SER 9 HB2 -0.00 0.15 0.15 -0.04 3.95 4.20 4hirA31 SER 9 HB3 -0.00 -0.10 0.32 -0.04 3.93 4.11 4hirA31 GLY 10 H -0.01 0.11 0.31 -0.55 8.43 8.30 4hirA31 GLY 10 HA2 -0.01 -0.07 0.47 -0.51 4.01 3.90 4hirA31 GLY 10 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 4hirA31 GLN 11 H -0.01 0.22 -0.41 -0.55 8.47 7.73 4hirA31 GLN 11 HA -0.01 0.28 0.61 -0.75 4.36 4.47 4hirA31 GLN 11 HB2 -0.01 -0.07 -0.04 -0.04 2.15 1.98 4hirA31 GLN 11 HB3 -0.01 -0.16 0.04 -0.04 2.02 1.84 4hirA31 GLN 11 HG2 -0.01 0.09 0.02 -0.04 2.40 2.46 4hirA31 GLN 11 HG3 -0.01 0.20 0.03 -0.04 2.39 2.57 4hirA31 GLN 11 HE21 0.00 0.15 0.04 -0.04 6.97 7.12 4hirA31 GLN 11 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.61 4hirA31 ASN 12 H -0.04 0.05 -0.07 -0.55 8.53 7.92 4hirA31 ASN 12 HA -0.05 0.28 0.77 -0.75 4.76 5.01 4hirA31 ASN 12 HB2 -0.05 0.06 -0.71 -0.04 2.88 2.14 4hirA31 ASN 12 HB3 -0.08 -0.11 -0.21 -0.04 2.79 2.35 4hirA31 ASN 12 HD21 -0.03 0.06 0.10 -0.04 7.03 7.11 4hirA31 ASN 12 HD22 -0.03 1.11 0.39 -0.04 7.74 9.17 4hirA31 LEU 13 H -0.11 0.10 0.03 -0.55 8.37 7.84 4hirA31 LEU 13 HA -0.34 0.14 0.46 -0.75 4.35 3.85 4hirA31 LEU 13 HB2 -0.21 -0.14 0.27 -0.04 1.64 1.51 4hirA31 LEU 13 HB3 -1.07 0.07 0.26 -0.04 1.64 0.86 4hirA31 LEU 13 HG -0.22 -0.10 -0.02 -0.04 1.64 1.25 4hirA31 LEU 13 HD13 -0.09 0.03 0.07 -0.04 0.93 0.89 4hirA31 LEU 13 HD23 -0.56 0.03 0.02 -0.04 0.89 0.34 4hirA31 CYS 14 H -0.08 0.68 -0.85 -0.55 8.50 7.70 4hirA31 CYS 14 HA 0.03 0.39 0.76 -0.75 4.58 5.00 4hirA31 CYS 14 HB2 0.01 -0.21 -0.10 -0.04 2.97 2.63 4hirA31 CYS 14 HB3 -0.00 -0.04 -0.31 -0.04 2.97 2.58 4hirA31 LEU 15 H 0.02 0.02 0.21 -0.55 8.37 8.07 4hirA31 LEU 15 HA 0.01 0.22 0.74 -0.75 4.35 4.56 4hirA31 LEU 15 HB2 0.02 -0.07 0.03 -0.04 1.64 1.57 4hirA31 LEU 15 HB3 0.02 0.03 -0.40 -0.04 1.64 1.25 4hirA31 LEU 15 HG 0.05 0.16 -0.43 -0.04 1.64 1.38 4hirA31 LEU 15 HD13 0.03 0.01 -0.17 -0.04 0.93 0.76 4hirA31 LEU 15 HD23 0.04 0.03 -0.60 -0.04 0.89 0.32 4hirA31 CYS 16 H -0.00 0.35 0.02 -0.55 8.50 8.32 4hirA31 CYS 16 HA -0.00 0.18 0.80 -0.75 4.58 4.80 4hirA31 CYS 16 HB2 -0.01 0.01 -0.13 -0.04 2.97 2.80 4hirA31 CYS 16 HB3 -0.01 -0.07 -0.15 -0.04 2.97 2.70 4hirA31 GLU 17 H -0.00 0.24 -0.06 -0.55 8.60 8.23 4hirA31 GLU 17 HA 0.00 0.19 0.73 -0.75 4.29 4.46 4hirA31 GLU 17 HB2 -0.00 0.06 0.11 -0.04 2.09 2.22 4hirA31 GLU 17 HB3 0.00 0.01 0.16 -0.04 1.99 2.12 4hirA31 GLU 17 HG2 -0.00 -0.07 -0.20 -0.04 2.34 2.02 4hirA31 GLU 17 HG3 -0.00 0.04 0.00 -0.04 2.34 2.34 4hirA31 GLY 18 H 0.00 0.34 -0.25 -0.55 8.43 7.98 4hirA31 GLY 18 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 4hirA31 GLY 18 HA3 0.00 0.06 0.50 -0.51 4.01 4.06 4hirA31 SER 19 H 0.01 0.25 0.27 -0.55 8.46 8.43 4hirA31 SER 19 HA 0.01 0.21 0.74 -0.75 4.49 4.70 4hirA31 SER 19 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 4hirA31 SER 19 HB3 0.01 -0.05 -0.01 -0.04 3.93 3.84 4hirA31 ASN 20 H 0.01 0.19 0.00 -0.55 8.53 8.18 4hirA31 ASN 20 HA 0.01 0.10 0.59 -0.75 4.76 4.70 4hirA31 ASN 20 HB2 0.00 0.06 0.19 -0.04 2.88 3.09 4hirA31 ASN 20 HB3 0.00 0.11 0.03 -0.04 2.79 2.89 4hirA31 ASN 20 HD21 0.00 0.10 0.13 -0.04 7.03 7.22 4hirA31 ASN 20 HD22 0.01 -0.00 0.03 -0.04 7.74 7.74 4hirA31 VAL 21 H 0.02 0.11 0.17 -0.55 8.24 8.00 4hirA31 VAL 21 HA -0.00 0.29 0.62 -0.75 4.13 4.28 4hirA31 VAL 21 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 4hirA31 VAL 21 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.65 4hirA31 VAL 21 HG23 0.07 0.05 -0.05 -0.04 0.95 0.98 4hirA31 CYS 22 H -0.04 0.52 0.17 -0.55 8.50 8.61 4hirA31 CYS 22 HA -0.03 0.09 0.55 -0.75 4.58 4.44 4hirA31 CYS 22 HB2 -0.02 -0.15 -0.05 -0.04 2.97 2.71 4hirA31 CYS 22 HB3 -0.02 0.05 -0.18 -0.04 2.97 2.78 4hirA31 GLY 23 H -0.04 0.18 -0.19 -0.55 8.43 7.83 4hirA31 GLY 23 HA2 -0.04 0.12 0.24 -0.51 4.01 3.82 4hirA31 GLY 23 HA3 -0.08 -0.07 0.10 -0.51 4.01 3.45 4hirA31 GLN 24 H -0.09 0.09 -0.09 -0.55 8.47 7.83 4hirA31 GLN 24 HA -0.04 0.05 0.33 -0.75 4.36 3.95 4hirA31 GLN 24 HB2 -0.07 -0.02 0.09 -0.04 2.15 2.11 4hirA31 GLN 24 HB3 -0.04 0.02 0.03 -0.04 2.02 1.99 4hirA31 GLN 24 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 4hirA31 GLN 24 HG3 -0.03 0.01 0.04 -0.04 2.39 2.37 4hirA31 GLN 24 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.92 4hirA31 GLN 24 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 4hirA31 GLY 25 H -0.02 0.14 0.17 -0.55 8.43 8.17 4hirA31 GLY 25 HA2 -0.01 -0.01 0.44 -0.51 4.01 3.92 4hirA31 GLY 25 HA3 -0.01 0.10 0.65 -0.51 4.01 4.24 4hirA31 ASN 26 H -0.02 0.52 -0.87 -0.55 8.53 7.61 4hirA31 ASN 26 HA -0.01 -0.12 0.89 -0.75 4.76 4.76 4hirA31 ASN 26 HB2 -0.02 0.05 -0.11 -0.04 2.88 2.76 4hirA31 ASN 26 HB3 -0.01 -0.05 -0.07 -0.04 2.79 2.61 4hirA31 ASN 26 HD21 -0.01 -0.02 -0.12 -0.04 7.03 6.84 4hirA31 ASN 26 HD22 -0.01 -0.00 -0.25 -0.04 7.74 7.44 4hirA31 LYS 27 H -0.01 0.42 0.10 -0.55 8.42 8.37 4hirA31 LYS 27 HA -0.02 0.13 0.48 -0.75 4.32 4.15 4hirA31 LYS 27 HB2 -0.01 -0.06 -0.31 -0.04 1.87 1.44 4hirA31 LYS 27 HB3 -0.01 0.05 -0.32 -0.04 1.79 1.47 4hirA31 LYS 27 HG2 -0.01 -0.03 -0.21 -0.04 1.46 1.17 4hirA31 LYS 27 HG3 -0.01 -0.05 0.16 -0.04 1.46 1.51 4hirA31 LYS 27 HD2 -0.01 0.25 -0.22 -0.04 1.69 1.66 4hirA31 LYS 27 HD3 -0.01 -0.14 -0.13 -0.04 1.68 1.35 4hirA31 LYS 27 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 4hirA31 LYS 27 HE3 -0.01 0.07 0.20 -0.04 2.99 3.22 4hirA31 CYS 28 H -0.02 0.33 0.10 -0.55 8.50 8.37 4hirA31 CYS 28 HA -0.01 0.05 1.04 -0.75 4.58 4.91 4hirA31 CYS 28 HB2 -0.01 -0.02 -0.17 -0.04 2.97 2.72 4hirA31 CYS 28 HB3 -0.01 -0.06 -0.03 -0.04 2.97 2.82 4hirA31 ILE 29 H -0.01 0.57 0.29 -0.55 8.25 8.55 4hirA31 ILE 29 HA -0.01 -0.24 0.76 -0.75 4.18 3.94 4hirA31 ILE 29 HB -0.00 0.02 0.00 -0.04 1.89 1.86 4hirA31 ILE 29 HG12 -0.01 0.02 -0.53 -0.04 1.49 0.93 4hirA31 ILE 29 HG13 -0.00 0.03 -0.08 -0.04 1.21 1.12 4hirA31 ILE 29 HG23 -0.00 0.05 -0.17 -0.04 0.93 0.77 4hirA31 ILE 29 HD13 -0.01 -0.02 0.21 -0.04 0.88 1.03 4hirA31 LEU 30 H -0.00 0.02 0.13 -0.55 8.37 7.97 4hirA31 LEU 30 HA -0.00 -0.03 0.55 -0.75 4.35 4.11 4hirA31 LEU 30 HB2 -0.00 -0.05 0.13 -0.04 1.64 1.68 4hirA31 LEU 30 HB3 -0.00 0.08 -0.06 -0.04 1.64 1.61 4hirA31 LEU 30 HG -0.00 0.04 -0.55 -0.04 1.64 1.09 4hirA31 LEU 30 HD13 0.00 -0.00 -0.25 -0.04 0.93 0.64 4hirA31 LEU 30 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 4hirA31 GLY 31 H -0.00 0.01 -0.43 -0.55 8.43 7.46 4hirA31 GLY 31 HA2 -0.00 0.03 -0.16 -0.51 4.01 3.37 4hirA31 GLY 31 HA3 -0.00 0.15 0.60 -0.51 4.01 4.25 4hirA31 SER 32 H -0.00 0.20 -0.17 -0.55 8.46 7.95 4hirA31 SER 32 HA -0.00 0.17 0.49 -0.75 4.49 4.40 4hirA31 SER 32 HB2 -0.00 -0.11 0.10 -0.04 3.95 3.90 4hirA31 SER 32 HB3 -0.00 0.06 0.11 -0.04 3.93 4.06 4hirA31 ASP 33 H -0.00 0.15 0.03 -0.55 8.40 8.03 4hirA31 ASP 33 HA -0.00 0.13 0.19 -0.75 4.63 4.20 4hirA31 ASP 33 HB2 -0.00 -0.00 0.19 -0.04 2.71 2.85 4hirA31 ASP 33 HB3 -0.00 0.06 0.12 -0.04 2.70 2.83 4hirA31 GLY 34 H -0.00 0.96 0.44 -0.55 8.43 9.28 4hirA31 GLY 34 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 4hirA31 GLY 34 HA3 -0.00 0.07 0.55 -0.51 4.01 4.13 4hirA31 GLU 35 H -0.00 0.02 -0.83 -0.55 8.60 7.24 4hirA31 GLU 35 HA -0.00 0.29 0.77 -0.75 4.29 4.59 4hirA31 GLU 35 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.05 4hirA31 GLU 35 HB3 -0.00 0.05 0.09 -0.04 1.99 2.09 4hirA31 GLU 35 HG2 -0.00 0.20 -0.78 -0.04 2.34 1.72 4hirA31 GLU 35 HG3 -0.00 -0.16 -0.34 -0.04 2.34 1.79 4hirA31 LYS 36 H -0.00 0.12 0.10 -0.55 8.42 8.09 4hirA31 LYS 36 HA -0.00 0.25 0.75 -0.75 4.32 4.57 4hirA31 LYS 36 HB2 -0.00 0.05 0.14 -0.04 1.87 2.01 4hirA31 LYS 36 HB3 0.00 -0.10 0.25 -0.04 1.79 1.90 4hirA31 LYS 36 HG2 0.00 -0.03 -0.16 -0.04 1.46 1.22 4hirA31 LYS 36 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 4hirA31 LYS 36 HD2 0.00 0.01 0.05 -0.04 1.69 1.71 4hirA31 LYS 36 HD3 0.00 -0.00 0.07 -0.04 1.68 1.70 4hirA31 LYS 36 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 4hirA31 LYS 36 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 4hirA31 ASN 37 H -0.00 0.15 0.20 -0.55 8.53 8.32 4hirA31 ASN 37 HA -0.00 0.02 0.64 -0.75 4.76 4.66 4hirA31 ASN 37 HB2 -0.00 0.09 0.13 -0.04 2.88 3.05 4hirA31 ASN 37 HB3 -0.00 0.00 0.10 -0.04 2.79 2.85 4hirA31 ASN 37 HD21 0.00 0.07 0.08 -0.04 7.03 7.14 4hirA31 ASN 37 HD22 0.00 0.02 0.01 -0.04 7.74 7.73 4hirA31 GLN 38 H -0.00 0.41 0.26 -0.55 8.47 8.60 4hirA31 GLN 38 HA -0.00 0.06 0.45 -0.75 4.36 4.11 4hirA31 GLN 38 HB2 -0.00 0.09 -0.06 -0.04 2.15 2.14 4hirA31 GLN 38 HB3 -0.00 0.01 -0.09 -0.04 2.02 1.89 4hirA31 GLN 38 HG2 -0.00 -0.01 -0.49 -0.04 2.40 1.85 4hirA31 GLN 38 HG3 -0.00 -0.06 -0.03 -0.04 2.39 2.26 4hirA31 GLN 38 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 4hirA31 GLN 38 HE22 -0.00 0.02 -0.12 -0.04 7.69 7.54 4hirA31 CYS 39 H -0.00 0.16 0.05 -0.55 8.50 8.15 4hirA31 CYS 39 HA -0.01 0.10 0.75 -0.75 4.58 4.66 4hirA31 CYS 39 HB2 -0.01 -0.01 0.19 -0.04 2.97 3.10 4hirA31 CYS 39 HB3 -0.01 0.07 -0.03 -0.04 2.97 2.96 4hirA31 VAL 40 H -0.01 0.14 0.21 -0.55 8.24 8.03 4hirA31 VAL 40 HA -0.01 0.07 0.82 -0.75 4.13 4.27 4hirA31 VAL 40 HB -0.01 -0.03 -0.07 -0.04 2.12 1.97 4hirA31 VAL 40 HG13 -0.01 0.01 -0.25 -0.04 0.97 0.67 4hirA31 VAL 40 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.68 4hirA31 THR 41 H -0.01 0.11 0.16 -0.55 8.28 7.99 4hirA31 THR 41 HA -0.01 -0.07 0.54 -0.75 4.39 4.10 4hirA31 THR 41 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 4hirA31 THR 41 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 4hirA31 GLY 42 H -0.01 0.16 0.07 -0.55 8.43 8.10 4hirA31 GLY 42 HA2 -0.01 0.03 0.53 -0.51 4.01 4.05 4hirA31 GLY 42 HA3 -0.01 0.00 0.15 -0.51 4.01 3.64 4hirA31 GLU 43 H -0.01 0.18 -0.05 -0.55 8.60 8.18 4hirA31 GLU 43 HA -0.01 0.15 0.81 -0.75 4.29 4.49 4hirA31 GLU 43 HB2 -0.01 0.03 -0.05 -0.04 2.09 2.03 4hirA31 GLU 43 HB3 -0.01 -0.05 0.11 -0.04 1.99 2.01 4hirA31 GLU 43 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.21 4hirA31 GLU 43 HG3 -0.01 0.09 -0.12 -0.04 2.34 2.27 4hirA31 GLY 44 H -0.02 0.17 0.05 -0.55 8.43 8.09 4hirA31 GLY 44 HA2 -0.01 0.21 0.94 -0.51 4.01 4.64 4hirA31 GLY 44 HA3 -0.02 0.11 0.34 -0.51 4.01 3.93 4hirA31 THR 45 H -0.02 0.47 0.22 -0.55 8.28 8.41 4hirA31 THR 45 HA -0.02 0.15 0.83 -0.75 4.39 4.60 4hirA31 THR 45 HB -0.01 -0.03 -0.13 -0.04 4.32 4.11 4hirA31 THR 45 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 4hirA31 PRO 46 HA -0.05 -0.35 0.40 -0.51 4.44 3.92 4hirA31 PRO 46 HB2 0.01 0.19 -0.05 -0.04 2.28 2.38 4hirA31 PRO 46 HB3 -0.02 -0.01 0.18 -0.04 2.02 2.13 4hirA31 PRO 46 HG2 0.00 0.10 0.05 -0.04 2.03 2.14 4hirA31 PRO 46 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 4hirA31 PRO 46 HD2 -0.01 0.15 0.20 -0.04 3.68 3.98 4hirA31 PRO 46 HD3 -0.02 0.14 0.16 -0.04 3.65 3.89 4hirA31 GLU 47 H -0.00 0.09 0.15 -0.55 8.60 8.29 4hirA31 GLU 47 HA 0.00 0.24 0.85 -0.75 4.29 4.63 4hirA31 GLU 47 HB2 0.00 -0.07 -0.06 -0.04 2.09 1.92 4hirA31 GLU 47 HB3 0.02 0.02 -0.07 -0.04 1.99 1.92 4hirA31 GLU 47 HG2 0.03 0.09 -0.15 -0.04 2.34 2.26 4hirA31 GLU 47 HG3 0.04 0.00 -0.33 -0.04 2.34 2.01 4hirA31 PRO 48 HA 0.03 0.06 0.40 -0.51 4.44 4.42 4hirA31 PRO 48 HB2 0.05 0.03 -0.02 -0.04 2.28 2.30 4hirA31 PRO 48 HB3 0.05 0.05 0.09 -0.04 2.02 2.17 4hirA31 PRO 48 HG2 0.13 0.05 0.12 -0.04 2.03 2.29 4hirA31 PRO 48 HG3 0.17 0.07 0.12 -0.04 2.03 2.36 4hirA31 PRO 48 HD2 0.04 0.01 0.22 -0.04 3.68 3.91 4hirA31 PRO 48 HD3 0.07 0.13 0.25 -0.04 3.65 4.05 4hirA31 GLN 49 H 0.02 0.15 0.10 -0.55 8.47 8.19 4hirA31 GLN 49 HA 0.01 0.23 0.57 -0.75 4.36 4.43 4hirA31 GLN 49 HB2 0.01 0.00 0.05 -0.04 2.15 2.17 4hirA31 GLN 49 HB3 0.01 0.08 -0.04 -0.04 2.02 2.03 4hirA31 GLN 49 HG2 0.01 -0.05 0.11 -0.04 2.40 2.43 4hirA31 GLN 49 HG3 0.01 0.01 0.04 -0.04 2.39 2.40 4hirA31 GLN 49 HE21 0.01 0.09 -0.02 -0.04 6.97 7.01 4hirA31 GLN 49 HE22 0.01 -0.03 0.01 -0.04 7.69 7.63