============================================================================= 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 -9.989 1.005 -1.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4hirA2 VAL 1 HA -0.08 -0.09 0.23 -0.75 4.13 3.43 4hirA2 VAL 1 HB -0.09 -0.03 0.05 -0.04 2.12 2.01 4hirA2 VAL 1 HG13 -0.11 -0.02 0.01 -0.04 0.97 0.82 4hirA2 VAL 1 HG23 -0.23 -0.02 -0.12 -0.04 0.95 0.54 4hirA2 VAL 2 H -0.10 0.09 0.13 -0.55 8.24 7.80 4hirA2 VAL 2 HA -0.10 0.17 0.89 -0.75 4.13 4.33 4hirA2 VAL 2 HB -0.03 0.03 0.03 -0.04 2.12 2.10 4hirA2 VAL 2 HG13 0.03 0.03 0.07 -0.04 0.97 1.06 4hirA2 VAL 2 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.78 4hirA2 TYR 3 H 0.10 0.08 0.09 -0.55 8.29 8.00 4hirA2 TYR 3 HA 0.00 0.16 0.74 -0.75 4.56 4.70 4hirA2 TYR 3 HB2 0.00 -0.05 0.01 -0.04 3.06 2.98 4hirA2 TYR 3 HB3 0.00 0.05 0.32 -0.04 2.98 3.31 4hirA2 TYR 3 HD2 0.00 -0.02 0.04 -0.04 7.15 7.13 4hirA2 TYR 3 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 4hirA2 THR 4 H 0.21 0.15 0.19 -0.55 8.28 8.28 4hirA2 THR 4 HA 0.05 0.19 0.79 -0.75 4.39 4.67 4hirA2 THR 4 HB 0.04 0.02 0.06 -0.04 4.32 4.41 4hirA2 THR 4 HG23 0.08 0.01 0.03 -0.04 1.22 1.29 4hirA2 ASP 5 H 0.03 0.13 0.16 -0.55 8.40 8.17 4hirA2 ASP 5 HA 0.02 -0.02 0.78 -0.75 4.63 4.66 4hirA2 ASP 5 HB2 0.01 0.11 0.05 -0.04 2.71 2.85 4hirA2 ASP 5 HB3 0.01 0.04 0.14 -0.04 2.70 2.85 4hirA2 CYS 6 H 0.01 0.16 0.25 -0.55 8.50 8.37 4hirA2 CYS 6 HA -0.00 0.07 0.50 -0.75 4.58 4.39 4hirA2 CYS 6 HB2 -0.00 0.13 0.10 -0.04 2.97 3.15 4hirA2 CYS 6 HB3 -0.00 -0.07 0.07 -0.04 2.97 2.93 4hirA2 THR 7 H -0.00 0.03 0.25 -0.55 8.28 8.01 4hirA2 THR 7 HA 0.00 0.23 0.84 -0.75 4.39 4.71 4hirA2 THR 7 HB 0.00 0.01 0.05 -0.04 4.32 4.34 4hirA2 THR 7 HG23 0.00 0.05 -0.09 -0.04 1.22 1.14 4hirA2 GLU 8 H -0.00 -0.11 0.26 -0.55 8.60 8.20 4hirA2 GLU 8 HA -0.00 0.15 0.50 -0.75 4.29 4.18 4hirA2 GLU 8 HB2 -0.00 0.02 0.16 -0.04 2.09 2.22 4hirA2 GLU 8 HB3 -0.00 0.15 -0.03 -0.04 1.99 2.07 4hirA2 GLU 8 HG2 -0.01 -0.21 0.00 -0.04 2.34 2.08 4hirA2 GLU 8 HG3 -0.01 0.19 -0.11 -0.04 2.34 2.37 4hirA2 SER 9 H -0.00 0.24 0.21 -0.55 8.46 8.35 4hirA2 SER 9 HA -0.01 -0.23 0.45 -0.75 4.49 3.95 4hirA2 SER 9 HB2 -0.01 0.06 0.03 -0.04 3.95 4.00 4hirA2 SER 9 HB3 -0.01 -0.18 0.12 -0.04 3.93 3.82 4hirA2 GLY 10 H -0.01 0.28 0.16 -0.55 8.43 8.31 4hirA2 GLY 10 HA2 -0.01 0.09 0.48 -0.51 4.01 4.06 4hirA2 GLY 10 HA3 -0.01 0.11 0.74 -0.51 4.01 4.34 4hirA2 GLN 11 H -0.01 0.10 -0.44 -0.55 8.47 7.57 4hirA2 GLN 11 HA -0.02 0.18 0.41 -0.75 4.36 4.17 4hirA2 GLN 11 HB2 -0.02 0.10 0.14 -0.04 2.15 2.33 4hirA2 GLN 11 HB3 -0.03 -0.17 0.06 -0.04 2.02 1.84 4hirA2 GLN 11 HG2 -0.02 0.21 -0.11 -0.04 2.40 2.44 4hirA2 GLN 11 HG3 -0.02 0.04 0.01 -0.04 2.39 2.38 4hirA2 GLN 11 HE21 -0.00 -0.02 0.15 -0.04 6.97 7.06 4hirA2 GLN 11 HE22 -0.01 -0.02 0.08 -0.04 7.69 7.70 4hirA2 ASN 12 H -0.06 0.07 0.07 -0.55 8.53 8.07 4hirA2 ASN 12 HA -0.06 0.16 0.93 -0.75 4.76 5.04 4hirA2 ASN 12 HB2 -0.05 0.04 -0.43 -0.04 2.88 2.40 4hirA2 ASN 12 HB3 -0.08 -0.18 -0.46 -0.04 2.79 2.03 4hirA2 ASN 12 HD21 -0.04 0.39 -0.20 -0.04 7.03 7.14 4hirA2 ASN 12 HD22 -0.04 -0.05 -0.28 -0.04 7.74 7.33 4hirA2 LEU 13 H -0.16 0.11 0.04 -0.55 8.37 7.82 4hirA2 LEU 13 HA -0.36 0.08 0.28 -0.75 4.35 3.60 4hirA2 LEU 13 HB2 -0.38 -0.10 0.25 -0.04 1.64 1.36 4hirA2 LEU 13 HB3 -1.54 0.08 0.24 -0.04 1.64 0.38 4hirA2 LEU 13 HG -0.23 -0.08 0.02 -0.04 1.64 1.31 4hirA2 LEU 13 HD13 -0.16 0.02 0.05 -0.04 0.93 0.81 4hirA2 LEU 13 HD23 -0.38 -0.02 -0.01 -0.04 0.89 0.44 4hirA2 CYS 14 H -0.10 0.80 -0.50 -0.55 8.50 8.15 4hirA2 CYS 14 HA 0.01 0.39 0.83 -0.75 4.58 5.05 4hirA2 CYS 14 HB2 0.00 -0.04 -0.12 -0.04 2.97 2.77 4hirA2 CYS 14 HB3 -0.03 -0.11 -0.22 -0.04 2.97 2.57 4hirA2 LEU 15 H 0.01 -0.03 0.23 -0.55 8.37 8.03 4hirA2 LEU 15 HA 0.02 0.20 0.81 -0.75 4.35 4.62 4hirA2 LEU 15 HB2 0.02 -0.13 0.02 -0.04 1.64 1.51 4hirA2 LEU 15 HB3 0.02 0.22 -0.23 -0.04 1.64 1.61 4hirA2 LEU 15 HG 0.06 -0.04 -0.77 -0.04 1.64 0.85 4hirA2 LEU 15 HD13 0.04 -0.00 -0.41 -0.04 0.93 0.52 4hirA2 LEU 15 HD23 0.04 -0.04 -0.53 -0.04 0.89 0.32 4hirA2 CYS 16 H 0.01 0.43 -0.01 -0.55 8.50 8.38 4hirA2 CYS 16 HA 0.00 0.16 0.85 -0.75 4.58 4.84 4hirA2 CYS 16 HB2 -0.00 0.04 -0.04 -0.04 2.97 2.92 4hirA2 CYS 16 HB3 -0.00 -0.04 -0.21 -0.04 2.97 2.68 4hirA2 GLU 17 H 0.00 0.17 -0.03 -0.55 8.60 8.19 4hirA2 GLU 17 HA 0.00 0.11 0.61 -0.75 4.29 4.25 4hirA2 GLU 17 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 4hirA2 GLU 17 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 4hirA2 GLU 17 HG2 0.00 -0.04 -0.22 -0.04 2.34 2.04 4hirA2 GLU 17 HG3 0.00 -0.01 -0.04 -0.04 2.34 2.24 4hirA2 GLY 18 H 0.00 0.36 0.08 -0.55 8.43 8.33 4hirA2 GLY 18 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 4hirA2 GLY 18 HA3 0.01 -0.00 0.44 -0.51 4.01 3.94 4hirA2 SER 19 H 0.01 0.16 0.19 -0.55 8.46 8.27 4hirA2 SER 19 HA 0.02 0.19 0.58 -0.75 4.49 4.52 4hirA2 SER 19 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 4hirA2 SER 19 HB3 0.01 -0.05 0.09 -0.04 3.93 3.94 4hirA2 ASN 20 H 0.01 0.22 -0.27 -0.55 8.53 7.95 4hirA2 ASN 20 HA 0.02 0.07 0.57 -0.75 4.76 4.66 4hirA2 ASN 20 HB2 0.01 0.15 0.15 -0.04 2.88 3.15 4hirA2 ASN 20 HB3 0.01 0.07 -0.02 -0.04 2.79 2.80 4hirA2 ASN 20 HD21 0.01 -0.00 -0.11 -0.04 7.03 6.89 4hirA2 ASN 20 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 4hirA2 VAL 21 H 0.04 0.11 0.18 -0.55 8.24 8.02 4hirA2 VAL 21 HA 0.03 0.24 0.75 -0.75 4.13 4.40 4hirA2 VAL 21 HB 0.09 -0.04 0.14 -0.04 2.12 2.26 4hirA2 VAL 21 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.71 4hirA2 VAL 21 HG23 0.15 -0.03 -0.12 -0.04 0.95 0.91 4hirA2 CYS 22 H -0.01 0.51 0.13 -0.55 8.50 8.58 4hirA2 CYS 22 HA -0.01 0.12 0.65 -0.75 4.58 4.58 4hirA2 CYS 22 HB2 -0.01 -0.12 -0.10 -0.04 2.97 2.70 4hirA2 CYS 22 HB3 -0.01 -0.01 -0.18 -0.04 2.97 2.72 4hirA2 GLY 23 H -0.03 0.21 -0.19 -0.55 8.43 7.87 4hirA2 GLY 23 HA2 -0.04 0.03 0.18 -0.51 4.01 3.67 4hirA2 GLY 23 HA3 -0.07 0.02 0.17 -0.51 4.01 3.61 4hirA2 GLN 24 H -0.08 0.09 -0.12 -0.55 8.47 7.82 4hirA2 GLN 24 HA -0.03 0.02 0.34 -0.75 4.36 3.93 4hirA2 GLN 24 HB2 -0.05 0.00 0.08 -0.04 2.15 2.15 4hirA2 GLN 24 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.02 4hirA2 GLN 24 HG2 -0.00 0.02 -0.28 -0.04 2.40 2.10 4hirA2 GLN 24 HG3 -0.01 -0.02 0.00 -0.04 2.39 2.31 4hirA2 GLN 24 HE21 0.01 0.00 -0.02 -0.04 6.97 6.91 4hirA2 GLN 24 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 4hirA2 GLY 25 H -0.02 0.13 0.19 -0.55 8.43 8.19 4hirA2 GLY 25 HA2 -0.01 -0.03 0.43 -0.51 4.01 3.89 4hirA2 GLY 25 HA3 -0.01 0.11 0.69 -0.51 4.01 4.30 4hirA2 ASN 26 H -0.02 0.66 -0.51 -0.55 8.53 8.12 4hirA2 ASN 26 HA -0.01 -0.12 0.80 -0.75 4.76 4.67 4hirA2 ASN 26 HB2 -0.01 -0.03 -0.22 -0.04 2.88 2.58 4hirA2 ASN 26 HB3 -0.01 0.05 -0.28 -0.04 2.79 2.51 4hirA2 ASN 26 HD21 -0.01 -0.13 -0.79 -0.04 7.03 6.07 4hirA2 ASN 26 HD22 -0.00 -0.02 -0.18 -0.04 7.74 7.50 4hirA2 LYS 27 H -0.01 0.77 0.24 -0.55 8.42 8.87 4hirA2 LYS 27 HA -0.02 0.07 0.67 -0.75 4.32 4.29 4hirA2 LYS 27 HB2 -0.02 0.13 -0.11 -0.04 1.87 1.83 4hirA2 LYS 27 HB3 -0.02 -0.09 -0.70 -0.04 1.79 0.95 4hirA2 LYS 27 HG2 -0.01 -0.16 -0.66 -0.04 1.46 0.59 4hirA2 LYS 27 HG3 -0.01 0.02 -0.21 -0.04 1.46 1.22 4hirA2 LYS 27 HD2 -0.01 0.10 -0.27 -0.04 1.69 1.48 4hirA2 LYS 27 HD3 -0.01 -0.02 -0.18 -0.04 1.68 1.43 4hirA2 LYS 27 HE2 -0.01 -0.09 -0.14 -0.04 2.99 2.71 4hirA2 LYS 27 HE3 -0.01 0.13 -0.23 -0.04 2.99 2.83 4hirA2 CYS 28 H -0.02 0.53 0.14 -0.55 8.50 8.59 4hirA2 CYS 28 HA -0.01 0.04 0.82 -0.75 4.58 4.67 4hirA2 CYS 28 HB2 -0.02 0.17 -0.09 -0.04 2.97 2.99 4hirA2 CYS 28 HB3 -0.01 -0.16 -0.18 -0.04 2.97 2.57 4hirA2 ILE 29 H -0.01 0.61 0.26 -0.55 8.25 8.56 4hirA2 ILE 29 HA -0.01 -0.12 0.77 -0.75 4.18 4.06 4hirA2 ILE 29 HB -0.01 -0.00 0.08 -0.04 1.89 1.92 4hirA2 ILE 29 HG12 -0.01 0.09 -0.64 -0.04 1.49 0.89 4hirA2 ILE 29 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.03 4hirA2 ILE 29 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 4hirA2 ILE 29 HD13 -0.01 0.04 0.06 -0.04 0.88 0.93 4hirA2 LEU 30 H -0.01 0.03 0.10 -0.55 8.37 7.95 4hirA2 LEU 30 HA -0.00 -0.07 0.81 -0.75 4.35 4.33 4hirA2 LEU 30 HB2 -0.00 0.07 0.01 -0.04 1.64 1.68 4hirA2 LEU 30 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.55 4hirA2 LEU 30 HG -0.00 -0.08 0.03 -0.04 1.64 1.54 4hirA2 LEU 30 HD13 -0.00 0.05 -0.28 -0.04 0.93 0.66 4hirA2 LEU 30 HD23 -0.00 0.04 -0.37 -0.04 0.89 0.51 4hirA2 GLY 31 H -0.00 -0.03 -0.25 -0.55 8.43 7.60 4hirA2 GLY 31 HA2 -0.00 0.10 -0.07 -0.51 4.01 3.53 4hirA2 GLY 31 HA3 -0.00 0.02 0.22 -0.51 4.01 3.74 4hirA2 SER 32 H -0.00 0.24 -0.16 -0.55 8.46 8.00 4hirA2 SER 32 HA -0.00 0.19 0.46 -0.75 4.49 4.38 4hirA2 SER 32 HB2 -0.00 -0.08 0.09 -0.04 3.95 3.92 4hirA2 SER 32 HB3 -0.00 0.07 0.14 -0.04 3.93 4.10 4hirA2 ASP 33 H -0.00 0.14 0.04 -0.55 8.40 8.02 4hirA2 ASP 33 HA -0.00 0.13 0.15 -0.75 4.63 4.16 4hirA2 ASP 33 HB2 -0.00 0.06 0.12 -0.04 2.71 2.85 4hirA2 ASP 33 HB3 -0.00 0.01 0.11 -0.04 2.70 2.77 4hirA2 GLY 34 H -0.00 0.91 0.55 -0.55 8.43 9.34 4hirA2 GLY 34 HA2 -0.00 0.05 0.30 -0.51 4.01 3.85 4hirA2 GLY 34 HA3 -0.00 0.06 0.52 -0.51 4.01 4.08 4hirA2 GLU 35 H -0.00 0.05 -0.82 -0.55 8.60 7.28 4hirA2 GLU 35 HA -0.00 0.29 0.80 -0.75 4.29 4.63 4hirA2 GLU 35 HB2 -0.00 -0.09 0.00 -0.04 2.09 1.96 4hirA2 GLU 35 HB3 -0.00 0.02 0.11 -0.04 1.99 2.08 4hirA2 GLU 35 HG2 -0.00 0.21 -0.50 -0.04 2.34 2.01 4hirA2 GLU 35 HG3 -0.00 -0.07 -0.46 -0.04 2.34 1.76 4hirA2 LYS 36 H -0.00 0.10 0.10 -0.55 8.42 8.06 4hirA2 LYS 36 HA -0.00 0.22 0.58 -0.75 4.32 4.36 4hirA2 LYS 36 HB2 -0.00 -0.01 0.10 -0.04 1.87 1.92 4hirA2 LYS 36 HB3 -0.00 0.08 0.18 -0.04 1.79 2.01 4hirA2 LYS 36 HG2 0.00 -0.01 -0.12 -0.04 1.46 1.29 4hirA2 LYS 36 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 4hirA2 LYS 36 HD2 0.00 0.03 0.06 -0.04 1.69 1.73 4hirA2 LYS 36 HD3 0.00 -0.05 0.10 -0.04 1.68 1.70 4hirA2 LYS 36 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 4hirA2 LYS 36 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 4hirA2 ASN 37 H -0.00 0.18 0.22 -0.55 8.53 8.38 4hirA2 ASN 37 HA -0.00 0.12 1.07 -0.75 4.76 5.19 4hirA2 ASN 37 HB2 -0.00 0.06 0.01 -0.04 2.88 2.91 4hirA2 ASN 37 HB3 -0.00 0.01 0.06 -0.04 2.79 2.81 4hirA2 ASN 37 HD21 0.00 0.09 0.05 -0.04 7.03 7.13 4hirA2 ASN 37 HD22 0.00 0.05 0.02 -0.04 7.74 7.77 4hirA2 GLN 38 H -0.00 0.53 0.22 -0.55 8.47 8.67 4hirA2 GLN 38 HA -0.00 0.07 0.52 -0.75 4.36 4.19 4hirA2 GLN 38 HB2 -0.00 0.10 -0.21 -0.04 2.15 2.00 4hirA2 GLN 38 HB3 -0.00 0.03 -0.10 -0.04 2.02 1.90 4hirA2 GLN 38 HG2 -0.00 -0.00 -0.35 -0.04 2.40 2.00 4hirA2 GLN 38 HG3 -0.00 -0.16 0.07 -0.04 2.39 2.26 4hirA2 GLN 38 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 4hirA2 GLN 38 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 4hirA2 CYS 39 H -0.00 0.20 0.05 -0.55 8.50 8.19 4hirA2 CYS 39 HA -0.01 0.12 0.87 -0.75 4.58 4.81 4hirA2 CYS 39 HB2 -0.00 0.02 0.17 -0.04 2.97 3.12 4hirA2 CYS 39 HB3 -0.01 0.04 -0.07 -0.04 2.97 2.90 4hirA2 VAL 40 H -0.01 0.28 0.11 -0.55 8.24 8.08 4hirA2 VAL 40 HA -0.00 0.07 0.81 -0.75 4.13 4.26 4hirA2 VAL 40 HB -0.00 -0.06 -0.04 -0.04 2.12 1.97 4hirA2 VAL 40 HG13 -0.01 0.06 -0.09 -0.04 0.97 0.89 4hirA2 VAL 40 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 4hirA2 THR 41 H -0.00 0.09 0.18 -0.55 8.28 8.00 4hirA2 THR 41 HA -0.01 -0.01 0.63 -0.75 4.39 4.25 4hirA2 THR 41 HB -0.00 -0.01 0.17 -0.04 4.32 4.44 4hirA2 THR 41 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 4hirA2 GLY 42 H -0.01 0.26 0.23 -0.55 8.43 8.37 4hirA2 GLY 42 HA2 -0.01 0.01 0.25 -0.51 4.01 3.75 4hirA2 GLY 42 HA3 -0.01 0.14 0.54 -0.51 4.01 4.18 4hirA2 GLU 43 H -0.01 0.15 0.07 -0.55 8.60 8.26 4hirA2 GLU 43 HA -0.01 0.14 0.85 -0.75 4.29 4.51 4hirA2 GLU 43 HB2 -0.01 0.06 0.04 -0.04 2.09 2.15 4hirA2 GLU 43 HB3 -0.01 -0.04 0.03 -0.04 1.99 1.93 4hirA2 GLU 43 HG2 -0.01 -0.06 0.22 -0.04 2.34 2.45 4hirA2 GLU 43 HG3 -0.01 0.05 0.09 -0.04 2.34 2.43 4hirA2 GLY 44 H -0.02 0.16 0.08 -0.55 8.43 8.11 4hirA2 GLY 44 HA2 -0.02 0.26 0.91 -0.51 4.01 4.65 4hirA2 GLY 44 HA3 -0.02 0.05 0.38 -0.51 4.01 3.91 4hirA2 THR 45 H -0.03 0.41 0.11 -0.55 8.28 8.22 4hirA2 THR 45 HA -0.03 0.17 0.79 -0.75 4.39 4.57 4hirA2 THR 45 HB -0.02 0.00 -0.20 -0.04 4.32 4.07 4hirA2 THR 45 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 4hirA2 PRO 46 HA -0.09 -0.32 0.45 -0.51 4.44 3.98 4hirA2 PRO 46 HB2 -0.02 0.24 -0.02 -0.04 2.28 2.43 4hirA2 PRO 46 HB3 -0.06 -0.00 0.16 -0.04 2.02 2.08 4hirA2 PRO 46 HG2 -0.02 0.07 0.04 -0.04 2.03 2.09 4hirA2 PRO 46 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 4hirA2 PRO 46 HD2 -0.02 0.14 0.20 -0.04 3.68 3.96 4hirA2 PRO 46 HD3 -0.03 0.15 0.17 -0.04 3.65 3.89 4hirA2 GLU 47 H -0.06 0.07 0.12 -0.55 8.60 8.18 4hirA2 GLU 47 HA -0.02 0.07 0.56 -0.75 4.29 4.15 4hirA2 GLU 47 HB2 0.01 0.18 -0.05 -0.04 2.09 2.19 4hirA2 GLU 47 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.93 4hirA2 GLU 47 HG2 -0.00 0.10 -0.22 -0.04 2.34 2.17 4hirA2 GLU 47 HG3 -0.07 -0.28 -0.28 -0.04 2.34 1.66 4hirA2 PRO 48 HA 0.00 0.07 0.29 -0.51 4.44 4.30 4hirA2 PRO 48 HB2 0.01 0.00 -0.04 -0.04 2.28 2.21 4hirA2 PRO 48 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 4hirA2 PRO 48 HG2 0.00 0.07 0.02 -0.04 2.03 2.08 4hirA2 PRO 48 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 4hirA2 PRO 48 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 4hirA2 PRO 48 HD3 -0.00 0.13 0.22 -0.04 3.65 3.95 4hirA2 GLN 49 H 0.01 0.08 0.05 -0.55 8.47 8.07 4hirA2 GLN 49 HA 0.02 0.26 0.64 -0.75 4.36 4.53 4hirA2 GLN 49 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 4hirA2 GLN 49 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 4hirA2 GLN 49 HG2 0.02 0.11 -0.16 -0.04 2.40 2.34 4hirA2 GLN 49 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 4hirA2 GLN 49 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 4hirA2 GLN 49 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64