============================================================================= 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 -10.259 1.328 -1.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4hirA20 VAL 1 HA -0.04 -0.06 0.16 -0.75 4.13 3.44 4hirA20 VAL 1 HB -0.14 -0.06 0.14 -0.04 2.12 2.01 4hirA20 VAL 1 HG13 -0.05 -0.01 0.05 -0.04 0.97 0.91 4hirA20 VAL 1 HG23 -0.23 -0.00 -0.09 -0.04 0.95 0.59 4hirA20 VAL 2 H -0.10 0.05 0.11 -0.55 8.24 7.75 4hirA20 VAL 2 HA 0.07 0.16 0.80 -0.75 4.13 4.41 4hirA20 VAL 2 HB -0.04 0.01 0.02 -0.04 2.12 2.07 4hirA20 VAL 2 HG13 0.04 0.02 0.08 -0.04 0.97 1.07 4hirA20 VAL 2 HG23 -0.01 0.00 -0.08 -0.04 0.95 0.83 4hirA20 TYR 3 H 0.16 0.11 0.08 -0.55 8.29 8.09 4hirA20 TYR 3 HA 0.00 0.18 0.83 -0.75 4.56 4.81 4hirA20 TYR 3 HB2 0.00 -0.03 -0.10 -0.04 3.06 2.88 4hirA20 TYR 3 HB3 0.00 -0.00 0.26 -0.04 2.98 3.19 4hirA20 TYR 3 HD2 0.00 -0.05 -0.06 -0.04 7.15 7.00 4hirA20 TYR 3 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 4hirA20 THR 4 H 0.20 0.15 0.15 -0.55 8.28 8.24 4hirA20 THR 4 HA 0.05 0.19 0.76 -0.75 4.39 4.63 4hirA20 THR 4 HB 0.04 0.03 0.14 -0.04 4.32 4.48 4hirA20 THR 4 HG23 0.03 0.01 -0.07 -0.04 1.22 1.14 4hirA20 ASP 5 H 0.03 0.13 0.16 -0.55 8.40 8.16 4hirA20 ASP 5 HA 0.02 -0.06 0.70 -0.75 4.63 4.54 4hirA20 ASP 5 HB2 0.01 0.13 0.05 -0.04 2.71 2.86 4hirA20 ASP 5 HB3 0.01 0.06 0.14 -0.04 2.70 2.87 4hirA20 CYS 6 H 0.01 0.13 0.21 -0.55 8.50 8.30 4hirA20 CYS 6 HA 0.01 0.10 0.49 -0.75 4.58 4.42 4hirA20 CYS 6 HB2 -0.00 0.13 0.06 -0.04 2.97 3.12 4hirA20 CYS 6 HB3 -0.00 -0.09 0.09 -0.04 2.97 2.92 4hirA20 THR 7 H 0.00 0.03 0.19 -0.55 8.28 7.96 4hirA20 THR 7 HA 0.00 0.16 0.51 -0.75 4.39 4.31 4hirA20 THR 7 HB 0.01 0.12 -0.10 -0.04 4.32 4.31 4hirA20 THR 7 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 4hirA20 GLU 8 H -0.00 -0.01 0.20 -0.55 8.60 8.24 4hirA20 GLU 8 HA -0.00 0.16 0.62 -0.75 4.29 4.32 4hirA20 GLU 8 HB2 -0.00 -0.10 -0.16 -0.04 2.09 1.79 4hirA20 GLU 8 HB3 -0.00 0.13 -0.06 -0.04 1.99 2.01 4hirA20 GLU 8 HG2 -0.00 0.29 0.05 -0.04 2.34 2.64 4hirA20 GLU 8 HG3 -0.00 -0.02 -0.03 -0.04 2.34 2.26 4hirA20 SER 9 H -0.00 0.21 0.19 -0.55 8.46 8.31 4hirA20 SER 9 HA -0.01 -0.26 0.65 -0.75 4.49 4.12 4hirA20 SER 9 HB2 -0.00 0.07 0.06 -0.04 3.95 4.03 4hirA20 SER 9 HB3 -0.00 -0.07 0.14 -0.04 3.93 3.96 4hirA20 GLY 10 H -0.01 0.14 0.10 -0.55 8.43 8.12 4hirA20 GLY 10 HA2 -0.01 0.18 0.57 -0.51 4.01 4.24 4hirA20 GLY 10 HA3 -0.01 -0.06 0.25 -0.51 4.01 3.68 4hirA20 GLN 11 H -0.01 0.10 -0.23 -0.55 8.47 7.78 4hirA20 GLN 11 HA -0.02 0.20 0.35 -0.75 4.36 4.14 4hirA20 GLN 11 HB2 -0.01 -0.04 0.04 -0.04 2.15 2.10 4hirA20 GLN 11 HB3 -0.03 -0.24 0.05 -0.04 2.02 1.77 4hirA20 GLN 11 HG2 -0.01 0.19 -0.17 -0.04 2.40 2.36 4hirA20 GLN 11 HG3 -0.01 -0.01 -0.06 -0.04 2.39 2.27 4hirA20 GLN 11 HE21 0.00 -0.00 0.00 -0.04 6.97 6.93 4hirA20 GLN 11 HE22 -0.00 0.11 -0.01 -0.04 7.69 7.75 4hirA20 ASN 12 H -0.05 -0.03 0.07 -0.55 8.53 7.97 4hirA20 ASN 12 HA -0.05 0.32 0.91 -0.75 4.76 5.19 4hirA20 ASN 12 HB2 -0.06 0.06 -0.61 -0.04 2.88 2.23 4hirA20 ASN 12 HB3 -0.09 -0.10 -0.18 -0.04 2.79 2.37 4hirA20 ASN 12 HD21 -0.03 0.27 0.13 -0.04 7.03 7.37 4hirA20 ASN 12 HD22 -0.03 0.52 0.08 -0.04 7.74 8.27 4hirA20 LEU 13 H -0.14 -0.02 0.16 -0.55 8.37 7.82 4hirA20 LEU 13 HA -0.36 0.15 0.38 -0.75 4.35 3.76 4hirA20 LEU 13 HB2 -0.32 -0.13 0.25 -0.04 1.64 1.40 4hirA20 LEU 13 HB3 -1.42 0.10 0.24 -0.04 1.64 0.52 4hirA20 LEU 13 HG -0.24 -0.09 0.02 -0.04 1.64 1.29 4hirA20 LEU 13 HD13 -0.17 0.03 0.05 -0.04 0.93 0.79 4hirA20 LEU 13 HD23 -0.50 0.00 -0.02 -0.04 0.89 0.33 4hirA20 CYS 14 H -0.10 0.81 -0.57 -0.55 8.50 8.10 4hirA20 CYS 14 HA 0.03 0.36 0.76 -0.75 4.58 4.98 4hirA20 CYS 14 HB2 0.01 -0.21 -0.01 -0.04 2.97 2.72 4hirA20 CYS 14 HB3 -0.01 -0.07 -0.26 -0.04 2.97 2.59 4hirA20 LEU 15 H 0.01 -0.02 0.18 -0.55 8.37 7.99 4hirA20 LEU 15 HA 0.01 0.27 0.79 -0.75 4.35 4.67 4hirA20 LEU 15 HB2 0.02 -0.08 0.02 -0.04 1.64 1.55 4hirA20 LEU 15 HB3 0.02 -0.00 -0.41 -0.04 1.64 1.20 4hirA20 LEU 15 HG 0.05 0.14 -0.63 -0.04 1.64 1.16 4hirA20 LEU 15 HD13 0.03 0.04 -0.19 -0.04 0.93 0.77 4hirA20 LEU 15 HD23 0.05 0.04 -0.60 -0.04 0.89 0.34 4hirA20 CYS 16 H -0.00 0.39 0.03 -0.55 8.50 8.37 4hirA20 CYS 16 HA -0.00 0.18 0.75 -0.75 4.58 4.76 4hirA20 CYS 16 HB2 -0.01 0.03 -0.22 -0.04 2.97 2.74 4hirA20 CYS 16 HB3 -0.01 -0.08 -0.10 -0.04 2.97 2.74 4hirA20 GLU 17 H 0.00 0.26 -0.16 -0.55 8.60 8.15 4hirA20 GLU 17 HA 0.00 0.26 0.78 -0.75 4.29 4.57 4hirA20 GLU 17 HB2 0.00 0.01 -0.10 -0.04 2.09 1.96 4hirA20 GLU 17 HB3 0.00 -0.06 0.21 -0.04 1.99 2.10 4hirA20 GLU 17 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 4hirA20 GLU 17 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 4hirA20 GLY 18 H 0.00 0.26 -0.28 -0.55 8.43 7.87 4hirA20 GLY 18 HA2 0.00 0.09 0.31 -0.51 4.01 3.91 4hirA20 GLY 18 HA3 0.01 0.06 0.44 -0.51 4.01 4.01 4hirA20 SER 19 H 0.01 0.38 0.34 -0.55 8.46 8.64 4hirA20 SER 19 HA 0.01 0.19 0.71 -0.75 4.49 4.65 4hirA20 SER 19 HB2 0.01 0.04 0.04 -0.04 3.95 3.99 4hirA20 SER 19 HB3 0.01 -0.05 -0.05 -0.04 3.93 3.80 4hirA20 ASN 20 H 0.01 0.25 0.04 -0.55 8.53 8.28 4hirA20 ASN 20 HA 0.02 0.11 0.63 -0.75 4.76 4.76 4hirA20 ASN 20 HB2 0.01 -0.08 0.07 -0.04 2.88 2.84 4hirA20 ASN 20 HB3 0.01 0.07 0.09 -0.04 2.79 2.92 4hirA20 ASN 20 HD21 0.00 -0.00 0.06 -0.04 7.03 7.05 4hirA20 ASN 20 HD22 0.00 -0.01 0.07 -0.04 7.74 7.76 4hirA20 VAL 21 H 0.03 0.12 0.19 -0.55 8.24 8.03 4hirA20 VAL 21 HA 0.01 0.32 0.71 -0.75 4.13 4.42 4hirA20 VAL 21 HB 0.04 -0.03 0.15 -0.04 2.12 2.24 4hirA20 VAL 21 HG13 -0.04 -0.01 -0.19 -0.04 0.97 0.69 4hirA20 VAL 21 HG23 0.12 0.07 -0.02 -0.04 0.95 1.08 4hirA20 CYS 22 H -0.03 0.46 0.15 -0.55 8.50 8.53 4hirA20 CYS 22 HA -0.02 0.10 0.59 -0.75 4.58 4.50 4hirA20 CYS 22 HB2 -0.01 -0.20 -0.08 -0.04 2.97 2.64 4hirA20 CYS 22 HB3 -0.02 0.08 -0.15 -0.04 2.97 2.85 4hirA20 GLY 23 H -0.03 0.18 -0.16 -0.55 8.43 7.87 4hirA20 GLY 23 HA2 -0.04 0.14 0.23 -0.51 4.01 3.83 4hirA20 GLY 23 HA3 -0.08 -0.05 0.14 -0.51 4.01 3.51 4hirA20 GLN 24 H -0.08 0.09 -0.09 -0.55 8.47 7.84 4hirA20 GLN 24 HA -0.04 0.04 0.36 -0.75 4.36 3.96 4hirA20 GLN 24 HB2 -0.06 0.00 0.09 -0.04 2.15 2.14 4hirA20 GLN 24 HB3 -0.04 0.01 0.05 -0.04 2.02 2.01 4hirA20 GLN 24 HG2 -0.02 0.04 -0.21 -0.04 2.40 2.17 4hirA20 GLN 24 HG3 -0.02 -0.01 0.06 -0.04 2.39 2.37 4hirA20 GLN 24 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.86 4hirA20 GLN 24 HE22 0.01 0.04 -0.02 -0.04 7.69 7.67 4hirA20 GLY 25 H -0.02 0.12 0.19 -0.55 8.43 8.17 4hirA20 GLY 25 HA2 -0.01 -0.03 0.44 -0.51 4.01 3.90 4hirA20 GLY 25 HA3 -0.01 0.06 0.52 -0.51 4.01 4.07 4hirA20 ASN 26 H -0.02 0.48 -1.08 -0.55 8.53 7.37 4hirA20 ASN 26 HA -0.01 -0.05 0.94 -0.75 4.76 4.89 4hirA20 ASN 26 HB2 -0.02 0.07 -0.07 -0.04 2.88 2.82 4hirA20 ASN 26 HB3 -0.01 -0.10 -0.06 -0.04 2.79 2.59 4hirA20 ASN 26 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.92 4hirA20 ASN 26 HD22 -0.02 -0.18 -0.12 -0.04 7.74 7.38 4hirA20 LYS 27 H -0.01 0.28 0.13 -0.55 8.42 8.27 4hirA20 LYS 27 HA -0.02 0.16 0.67 -0.75 4.32 4.37 4hirA20 LYS 27 HB2 -0.01 -0.17 -0.50 -0.04 1.87 1.14 4hirA20 LYS 27 HB3 -0.01 -0.00 -0.29 -0.04 1.79 1.45 4hirA20 LYS 27 HG2 -0.01 -0.05 0.15 -0.04 1.46 1.50 4hirA20 LYS 27 HG3 -0.02 0.00 -0.35 -0.04 1.46 1.06 4hirA20 LYS 27 HD2 -0.01 0.12 -0.26 -0.04 1.69 1.50 4hirA20 LYS 27 HD3 -0.01 -0.09 -0.27 -0.04 1.68 1.28 4hirA20 LYS 27 HE2 -0.01 -0.08 -0.06 -0.04 2.99 2.79 4hirA20 LYS 27 HE3 -0.01 0.08 -0.04 -0.04 2.99 2.99 4hirA20 CYS 28 H -0.02 0.33 0.18 -0.55 8.50 8.45 4hirA20 CYS 28 HA -0.01 0.04 0.97 -0.75 4.58 4.82 4hirA20 CYS 28 HB2 -0.01 -0.06 -0.09 -0.04 2.97 2.77 4hirA20 CYS 28 HB3 -0.01 -0.06 0.01 -0.04 2.97 2.87 4hirA20 ILE 29 H -0.01 0.79 0.27 -0.55 8.25 8.75 4hirA20 ILE 29 HA -0.01 -0.04 0.78 -0.75 4.18 4.16 4hirA20 ILE 29 HB -0.00 -0.06 0.19 -0.04 1.89 1.98 4hirA20 ILE 29 HG12 -0.01 -0.11 -0.62 -0.04 1.49 0.72 4hirA20 ILE 29 HG13 -0.00 -0.00 -0.12 -0.04 1.21 1.04 4hirA20 ILE 29 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.83 4hirA20 ILE 29 HD13 -0.01 0.03 -0.01 -0.04 0.88 0.85 4hirA20 LEU 30 H -0.00 0.03 0.06 -0.55 8.37 7.91 4hirA20 LEU 30 HA -0.00 -0.01 0.65 -0.75 4.35 4.23 4hirA20 LEU 30 HB2 -0.00 0.10 -0.01 -0.04 1.64 1.69 4hirA20 LEU 30 HB3 -0.00 -0.03 -0.05 -0.04 1.64 1.51 4hirA20 LEU 30 HG -0.00 -0.09 -0.20 -0.04 1.64 1.31 4hirA20 LEU 30 HD13 -0.00 0.05 -0.53 -0.04 0.93 0.40 4hirA20 LEU 30 HD23 -0.00 0.07 -0.40 -0.04 0.89 0.51 4hirA20 GLY 31 H -0.00 0.34 -0.15 -0.55 8.43 8.08 4hirA20 GLY 31 HA2 -0.00 0.03 0.18 -0.51 4.01 3.71 4hirA20 GLY 31 HA3 -0.00 -0.20 0.20 -0.51 4.01 3.50 4hirA20 SER 32 H 0.00 0.01 -0.08 -0.55 8.46 7.85 4hirA20 SER 32 HA -0.00 0.31 0.82 -0.75 4.49 4.86 4hirA20 SER 32 HB2 -0.00 0.09 -0.16 -0.04 3.95 3.84 4hirA20 SER 32 HB3 0.00 -0.05 0.09 -0.04 3.93 3.92 4hirA20 ASP 33 H 0.00 0.17 0.08 -0.55 8.40 8.11 4hirA20 ASP 33 HA 0.00 0.14 0.14 -0.75 4.63 4.15 4hirA20 ASP 33 HB2 0.00 -0.01 0.21 -0.04 2.71 2.87 4hirA20 ASP 33 HB3 0.00 0.07 0.14 -0.04 2.70 2.87 4hirA20 GLY 34 H 0.00 0.73 0.59 -0.55 8.43 9.20 4hirA20 GLY 34 HA2 0.00 0.05 0.30 -0.51 4.01 3.85 4hirA20 GLY 34 HA3 0.00 0.07 0.50 -0.51 4.01 4.08 4hirA20 GLU 35 H 0.00 -0.02 -0.83 -0.55 8.60 7.21 4hirA20 GLU 35 HA 0.00 0.24 0.56 -0.75 4.29 4.34 4hirA20 GLU 35 HB2 0.00 -0.21 0.06 -0.04 2.09 1.90 4hirA20 GLU 35 HB3 0.00 0.06 0.11 -0.04 1.99 2.12 4hirA20 GLU 35 HG2 0.00 0.17 -0.20 -0.04 2.34 2.27 4hirA20 GLU 35 HG3 0.00 -0.11 -0.29 -0.04 2.34 1.90 4hirA20 LYS 36 H 0.00 -0.01 0.10 -0.55 8.42 7.96 4hirA20 LYS 36 HA 0.00 0.19 0.44 -0.75 4.32 4.19 4hirA20 LYS 36 HB2 -0.00 -0.06 0.15 -0.04 1.87 1.93 4hirA20 LYS 36 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 4hirA20 LYS 36 HG2 -0.00 0.05 0.10 -0.04 1.46 1.57 4hirA20 LYS 36 HG3 0.00 0.01 0.04 -0.04 1.46 1.46 4hirA20 LYS 36 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 4hirA20 LYS 36 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 4hirA20 LYS 36 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 4hirA20 LYS 36 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 4hirA20 ASN 37 H -0.00 0.25 0.19 -0.55 8.53 8.42 4hirA20 ASN 37 HA -0.00 -0.02 0.69 -0.75 4.76 4.67 4hirA20 ASN 37 HB2 -0.00 0.16 -0.16 -0.04 2.88 2.84 4hirA20 ASN 37 HB3 -0.00 0.05 -0.01 -0.04 2.79 2.79 4hirA20 ASN 37 HD21 -0.00 0.03 -0.56 -0.04 7.03 6.46 4hirA20 ASN 37 HD22 -0.00 -0.17 -0.29 -0.04 7.74 7.24 4hirA20 GLN 38 H -0.00 0.58 0.25 -0.55 8.47 8.75 4hirA20 GLN 38 HA -0.00 0.18 0.91 -0.75 4.36 4.69 4hirA20 GLN 38 HB2 -0.00 -0.00 -0.06 -0.04 2.15 2.04 4hirA20 GLN 38 HB3 -0.00 0.00 0.05 -0.04 2.02 2.03 4hirA20 GLN 38 HG2 -0.00 0.02 -0.40 -0.04 2.40 1.97 4hirA20 GLN 38 HG3 -0.00 0.00 0.05 -0.04 2.39 2.40 4hirA20 GLN 38 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 4hirA20 GLN 38 HE22 -0.00 0.00 -0.07 -0.04 7.69 7.58 4hirA20 CYS 39 H -0.00 0.18 0.07 -0.55 8.50 8.20 4hirA20 CYS 39 HA -0.01 0.13 0.89 -0.75 4.58 4.84 4hirA20 CYS 39 HB2 -0.00 -0.02 0.21 -0.04 2.97 3.11 4hirA20 CYS 39 HB3 -0.01 0.07 0.01 -0.04 2.97 3.01 4hirA20 VAL 40 H -0.01 0.16 0.00 -0.55 8.24 7.84 4hirA20 VAL 40 HA -0.01 0.13 0.91 -0.75 4.13 4.41 4hirA20 VAL 40 HB -0.01 -0.06 -0.15 -0.04 2.12 1.86 4hirA20 VAL 40 HG13 -0.01 0.02 -0.30 -0.04 0.97 0.64 4hirA20 VAL 40 HG23 -0.00 0.07 0.01 -0.04 0.95 0.98 4hirA20 THR 41 H -0.01 0.10 0.15 -0.55 8.28 7.98 4hirA20 THR 41 HA -0.01 -0.07 0.60 -0.75 4.39 4.16 4hirA20 THR 41 HB -0.01 -0.01 0.15 -0.04 4.32 4.41 4hirA20 THR 41 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 4hirA20 GLY 42 H -0.01 0.27 0.09 -0.55 8.43 8.23 4hirA20 GLY 42 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 4hirA20 GLY 42 HA3 -0.01 0.13 0.42 -0.51 4.01 4.04 4hirA20 GLU 43 H -0.01 0.11 0.08 -0.55 8.60 8.24 4hirA20 GLU 43 HA -0.01 0.13 0.71 -0.75 4.29 4.37 4hirA20 GLU 43 HB2 -0.01 -0.03 0.19 -0.04 2.09 2.20 4hirA20 GLU 43 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 4hirA20 GLU 43 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.32 4hirA20 GLU 43 HG3 -0.01 -0.05 -0.11 -0.04 2.34 2.13 4hirA20 GLY 44 H -0.02 0.26 0.19 -0.55 8.43 8.31 4hirA20 GLY 44 HA2 -0.01 0.13 0.84 -0.51 4.01 4.46 4hirA20 GLY 44 HA3 -0.02 0.23 0.29 -0.51 4.01 4.00 4hirA20 THR 45 H -0.02 0.19 0.06 -0.55 8.28 7.96 4hirA20 THR 45 HA -0.02 0.20 0.80 -0.75 4.39 4.61 4hirA20 THR 45 HB -0.01 -0.03 -0.01 -0.04 4.32 4.23 4hirA20 THR 45 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.04 4hirA20 PRO 46 HA -0.07 -0.34 0.48 -0.51 4.44 4.00 4hirA20 PRO 46 HB2 -0.02 0.17 -0.07 -0.04 2.28 2.32 4hirA20 PRO 46 HB3 -0.07 -0.01 0.13 -0.04 2.02 2.03 4hirA20 PRO 46 HG2 -0.01 0.09 0.07 -0.04 2.03 2.14 4hirA20 PRO 46 HG3 -0.02 0.04 0.09 -0.04 2.03 2.09 4hirA20 PRO 46 HD2 -0.02 0.11 0.20 -0.04 3.68 3.94 4hirA20 PRO 46 HD3 -0.03 0.20 0.19 -0.04 3.65 3.98 4hirA20 GLU 47 H -0.07 -0.13 0.13 -0.55 8.60 7.99 4hirA20 GLU 47 HA -0.01 0.08 0.35 -0.75 4.29 3.96 4hirA20 GLU 47 HB2 -0.01 -0.10 -0.05 -0.04 2.09 1.89 4hirA20 GLU 47 HB3 -0.02 0.07 -0.14 -0.04 1.99 1.85 4hirA20 GLU 47 HG2 0.03 0.05 -0.34 -0.04 2.34 2.04 4hirA20 GLU 47 HG3 0.01 -0.02 -0.14 -0.04 2.34 2.15 4hirA20 PRO 48 HA 0.04 0.04 0.33 -0.51 4.44 4.34 4hirA20 PRO 48 HB2 0.06 0.03 0.10 -0.04 2.28 2.42 4hirA20 PRO 48 HB3 0.08 0.04 0.07 -0.04 2.02 2.16 4hirA20 PRO 48 HG2 0.10 0.02 0.06 -0.04 2.03 2.17 4hirA20 PRO 48 HG3 0.22 0.08 0.08 -0.04 2.03 2.37 4hirA20 PRO 48 HD2 -0.02 -0.14 -0.08 -0.04 3.68 3.40 4hirA20 PRO 48 HD3 0.03 0.16 0.10 -0.04 3.65 3.90 4hirA20 GLN 49 H 0.02 0.20 0.22 -0.55 8.47 8.37 4hirA20 GLN 49 HA 0.01 0.20 0.62 -0.75 4.36 4.43 4hirA20 GLN 49 HB2 0.00 -0.05 0.03 -0.04 2.15 2.10 4hirA20 GLN 49 HB3 0.00 0.14 -0.23 -0.04 2.02 1.89 4hirA20 GLN 49 HG2 0.00 0.07 0.04 -0.04 2.40 2.47 4hirA20 GLN 49 HG3 0.01 -0.06 0.15 -0.04 2.39 2.44 4hirA20 GLN 49 HE21 0.00 -0.02 0.00 -0.04 6.97 6.92 4hirA20 GLN 49 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.63