============================================================================= 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 -9.872 0.984 -1.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5hirA1 VAL 1 HA -0.08 -0.04 0.17 -0.75 4.13 3.43 5hirA1 VAL 1 HB -0.27 -0.02 -0.12 -0.04 2.12 1.67 5hirA1 VAL 1 HG13 -0.10 0.00 0.02 -0.04 0.97 0.85 5hirA1 VAL 1 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 5hirA1 VAL 2 H -0.18 0.16 0.04 -0.55 8.24 7.71 5hirA1 VAL 2 HA 0.00 0.09 0.76 -0.75 4.13 4.22 5hirA1 VAL 2 HB -0.05 -0.00 0.10 -0.04 2.12 2.13 5hirA1 VAL 2 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 5hirA1 VAL 2 HG23 -0.02 0.05 -0.29 -0.04 0.95 0.65 5hirA1 TYR 3 H 0.20 0.09 -0.03 -0.55 8.29 8.00 5hirA1 TYR 3 HA 0.00 0.13 0.58 -0.75 4.56 4.52 5hirA1 TYR 3 HB2 0.00 -0.07 0.14 -0.04 3.06 3.09 5hirA1 TYR 3 HB3 0.00 0.03 0.31 -0.04 2.98 3.28 5hirA1 TYR 3 HD2 0.00 0.03 -0.03 -0.04 7.15 7.11 5hirA1 TYR 3 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 5hirA1 THR 4 H 0.19 0.22 0.22 -0.55 8.28 8.36 5hirA1 THR 4 HA 0.05 0.18 0.64 -0.75 4.39 4.50 5hirA1 THR 4 HB 0.03 -0.02 0.11 -0.04 4.32 4.41 5hirA1 THR 4 HG23 0.07 0.06 -0.32 -0.04 1.22 0.99 5hirA1 ASP 5 H 0.03 0.17 0.14 -0.55 8.40 8.19 5hirA1 ASP 5 HA 0.02 -0.03 0.63 -0.75 4.63 4.49 5hirA1 ASP 5 HB2 0.01 0.09 0.12 -0.04 2.71 2.90 5hirA1 ASP 5 HB3 0.01 0.05 0.12 -0.04 2.70 2.84 5hirA1 CYS 6 H 0.01 0.10 0.15 -0.55 8.50 8.21 5hirA1 CYS 6 HA 0.00 0.01 0.27 -0.75 4.58 4.10 5hirA1 CYS 6 HB2 -0.00 0.08 -0.10 -0.04 2.97 2.91 5hirA1 CYS 6 HB3 -0.01 -0.09 0.06 -0.04 2.97 2.89 5hirA1 THR 7 H -0.00 -0.11 0.21 -0.55 8.28 7.83 5hirA1 THR 7 HA 0.00 0.13 0.54 -0.75 4.39 4.30 5hirA1 THR 7 HB 0.01 0.18 -0.13 -0.04 4.32 4.34 5hirA1 THR 7 HG23 0.00 -0.02 -0.14 -0.04 1.22 1.02 5hirA1 GLU 8 H -0.00 -0.14 0.17 -0.55 8.60 8.08 5hirA1 GLU 8 HA -0.00 0.12 0.63 -0.75 4.29 4.29 5hirA1 GLU 8 HB2 -0.00 0.05 -0.31 -0.04 2.09 1.79 5hirA1 GLU 8 HB3 -0.00 -0.02 -0.08 -0.04 1.99 1.85 5hirA1 GLU 8 HG2 -0.00 0.08 0.02 -0.04 2.34 2.40 5hirA1 GLU 8 HG3 -0.00 0.03 0.12 -0.04 2.34 2.45 5hirA1 SER 9 H -0.00 0.19 0.11 -0.55 8.46 8.22 5hirA1 SER 9 HA -0.01 -0.16 0.49 -0.75 4.49 4.06 5hirA1 SER 9 HB2 -0.01 0.11 0.05 -0.04 3.95 4.07 5hirA1 SER 9 HB3 -0.01 -0.09 0.18 -0.04 3.93 3.98 5hirA1 GLY 10 H -0.01 0.28 0.32 -0.55 8.43 8.46 5hirA1 GLY 10 HA2 -0.01 0.08 0.40 -0.51 4.01 3.96 5hirA1 GLY 10 HA3 -0.01 0.19 0.88 -0.51 4.01 4.55 5hirA1 GLN 11 H -0.02 0.08 0.14 -0.55 8.47 8.12 5hirA1 GLN 11 HA -0.03 0.23 0.69 -0.75 4.36 4.49 5hirA1 GLN 11 HB2 -0.02 0.01 0.13 -0.04 2.15 2.22 5hirA1 GLN 11 HB3 -0.04 -0.16 0.10 -0.04 2.02 1.88 5hirA1 GLN 11 HG2 -0.02 0.03 0.04 -0.04 2.40 2.41 5hirA1 GLN 11 HG3 -0.02 0.07 -0.11 -0.04 2.39 2.29 5hirA1 GLN 11 HE21 -0.00 0.10 -0.04 -0.04 6.97 6.99 5hirA1 GLN 11 HE22 -0.00 -0.08 -0.01 -0.04 7.69 7.56 5hirA1 ASN 12 H -0.08 0.14 0.12 -0.55 8.53 8.16 5hirA1 ASN 12 HA -0.06 0.13 0.68 -0.75 4.76 4.76 5hirA1 ASN 12 HB2 -0.08 0.01 -0.19 -0.04 2.88 2.58 5hirA1 ASN 12 HB3 -0.08 -0.01 -0.34 -0.04 2.79 2.31 5hirA1 ASN 12 HD21 -0.04 -0.19 -0.07 -0.04 7.03 6.69 5hirA1 ASN 12 HD22 -0.03 0.65 -0.16 -0.04 7.74 8.16 5hirA1 LEU 13 H -0.19 0.12 0.06 -0.55 8.37 7.82 5hirA1 LEU 13 HA -0.38 0.17 0.43 -0.75 4.35 3.81 5hirA1 LEU 13 HB2 -0.62 -0.02 0.21 -0.04 1.64 1.17 5hirA1 LEU 13 HB3 -2.19 0.09 0.16 -0.04 1.64 -0.35 5hirA1 LEU 13 HG -0.24 -0.17 -0.06 -0.04 1.64 1.13 5hirA1 LEU 13 HD13 -0.13 0.02 0.01 -0.04 0.93 0.80 5hirA1 LEU 13 HD23 -0.22 0.04 -0.04 -0.04 0.89 0.63 5hirA1 CYS 14 H -0.13 0.60 -0.22 -0.55 8.50 8.21 5hirA1 CYS 14 HA 0.01 0.21 0.80 -0.75 4.58 4.84 5hirA1 CYS 14 HB2 -0.00 0.09 0.05 -0.04 2.97 3.07 5hirA1 CYS 14 HB3 -0.04 -0.01 -0.23 -0.04 2.97 2.65 5hirA1 LEU 15 H 0.02 0.44 0.18 -0.55 8.37 8.46 5hirA1 LEU 15 HA 0.01 0.17 0.13 -0.75 4.35 3.91 5hirA1 LEU 15 HB2 0.01 -0.08 0.20 -0.04 1.64 1.73 5hirA1 LEU 15 HB3 0.02 0.12 -0.04 -0.04 1.64 1.69 5hirA1 LEU 15 HG 0.04 0.09 -0.26 -0.04 1.64 1.47 5hirA1 LEU 15 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.82 5hirA1 LEU 15 HD23 0.05 0.02 -0.29 -0.04 0.89 0.63 5hirA1 CYS 16 H -0.01 0.39 0.26 -0.55 8.50 8.59 5hirA1 CYS 16 HA -0.01 0.04 0.43 -0.75 4.58 4.29 5hirA1 CYS 16 HB2 -0.02 0.03 0.17 -0.04 2.97 3.12 5hirA1 CYS 16 HB3 -0.01 -0.09 -0.04 -0.04 2.97 2.79 5hirA1 GLU 17 H -0.01 0.12 -0.03 -0.55 8.60 8.14 5hirA1 GLU 17 HA -0.00 0.03 0.42 -0.75 4.29 3.98 5hirA1 GLU 17 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 5hirA1 GLU 17 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.96 5hirA1 GLU 17 HG2 -0.01 -0.12 -0.15 -0.04 2.34 2.02 5hirA1 GLU 17 HG3 -0.00 0.01 0.00 -0.04 2.34 2.31 5hirA1 GLY 18 H 0.00 0.19 0.18 -0.55 8.43 8.26 5hirA1 GLY 18 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 5hirA1 GLY 18 HA3 0.00 -0.04 0.44 -0.51 4.01 3.91 5hirA1 SER 19 H 0.01 0.11 0.17 -0.55 8.46 8.19 5hirA1 SER 19 HA 0.01 0.18 0.66 -0.75 4.49 4.59 5hirA1 SER 19 HB2 0.01 0.01 0.06 -0.04 3.95 4.00 5hirA1 SER 19 HB3 0.01 -0.05 0.07 -0.04 3.93 3.92 5hirA1 ASN 20 H 0.01 0.32 -0.15 -0.55 8.53 8.16 5hirA1 ASN 20 HA 0.02 0.10 0.65 -0.75 4.76 4.76 5hirA1 ASN 20 HB2 0.00 0.13 0.14 -0.04 2.88 3.11 5hirA1 ASN 20 HB3 0.01 0.07 -0.03 -0.04 2.79 2.80 5hirA1 ASN 20 HD21 0.01 -0.06 0.01 -0.04 7.03 6.94 5hirA1 ASN 20 HD22 0.01 0.01 -0.02 -0.04 7.74 7.69 5hirA1 VAL 21 H 0.02 0.13 0.15 -0.55 8.24 8.00 5hirA1 VAL 21 HA -0.00 0.21 0.76 -0.75 4.13 4.34 5hirA1 VAL 21 HB 0.04 0.03 0.09 -0.04 2.12 2.24 5hirA1 VAL 21 HG13 -0.07 0.04 -0.04 -0.04 0.97 0.86 5hirA1 VAL 21 HG23 0.08 -0.02 -0.26 -0.04 0.95 0.71 5hirA1 CYS 22 H -0.05 0.25 0.30 -0.55 8.50 8.46 5hirA1 CYS 22 HA -0.02 0.10 0.52 -0.75 4.58 4.43 5hirA1 CYS 22 HB2 -0.04 0.04 0.27 -0.04 2.97 3.20 5hirA1 CYS 22 HB3 -0.05 -0.10 0.14 -0.04 2.97 2.92 5hirA1 GLY 23 H -0.04 0.13 0.02 -0.55 8.43 8.00 5hirA1 GLY 23 HA2 -0.04 0.11 0.62 -0.51 4.01 4.19 5hirA1 GLY 23 HA3 -0.02 0.10 0.23 -0.51 4.01 3.81 5hirA1 GLN 24 H -0.05 0.15 0.01 -0.55 8.47 8.03 5hirA1 GLN 24 HA -0.05 -0.09 0.29 -0.75 4.36 3.76 5hirA1 GLN 24 HB2 -0.04 -0.02 0.09 -0.04 2.15 2.14 5hirA1 GLN 24 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 5hirA1 GLN 24 HG2 -0.02 0.08 -0.17 -0.04 2.40 2.26 5hirA1 GLN 24 HG3 -0.03 -0.06 0.01 -0.04 2.39 2.27 5hirA1 GLN 24 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.89 5hirA1 GLN 24 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 5hirA1 GLY 25 H -0.02 0.07 0.18 -0.55 8.43 8.11 5hirA1 GLY 25 HA2 -0.01 0.02 0.45 -0.51 4.01 3.95 5hirA1 GLY 25 HA3 -0.01 0.17 0.85 -0.51 4.01 4.51 5hirA1 ASN 26 H -0.02 0.08 -0.09 -0.55 8.53 7.95 5hirA1 ASN 26 HA -0.01 0.07 0.74 -0.75 4.76 4.80 5hirA1 ASN 26 HB2 -0.02 0.17 0.05 -0.04 2.88 3.04 5hirA1 ASN 26 HB3 -0.02 -0.10 0.03 -0.04 2.79 2.66 5hirA1 ASN 26 HD21 -0.01 -0.09 -0.25 -0.04 7.03 6.63 5hirA1 ASN 26 HD22 -0.01 -0.00 -0.20 -0.04 7.74 7.48 5hirA1 LYS 27 H -0.02 0.68 0.05 -0.55 8.42 8.57 5hirA1 LYS 27 HA -0.02 0.04 0.41 -0.75 4.32 3.99 5hirA1 LYS 27 HB2 -0.01 -0.15 -0.78 -0.04 1.87 0.89 5hirA1 LYS 27 HB3 -0.01 0.05 -0.08 -0.04 1.79 1.71 5hirA1 LYS 27 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.30 5hirA1 LYS 27 HG3 -0.01 0.19 -0.44 -0.04 1.46 1.15 5hirA1 LYS 27 HD2 -0.01 0.07 0.02 -0.04 1.69 1.73 5hirA1 LYS 27 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 5hirA1 LYS 27 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 5hirA1 LYS 27 HE3 -0.01 -0.01 -0.13 -0.04 2.99 2.80 5hirA1 CYS 28 H -0.02 0.44 0.11 -0.55 8.50 8.48 5hirA1 CYS 28 HA -0.01 0.26 0.73 -0.75 4.58 4.81 5hirA1 CYS 28 HB2 -0.02 0.12 0.07 -0.04 2.97 3.10 5hirA1 CYS 28 HB3 -0.02 -0.05 -0.08 -0.04 2.97 2.78 5hirA1 ILE 29 H -0.01 0.21 0.17 -0.55 8.25 8.07 5hirA1 ILE 29 HA -0.01 0.03 0.92 -0.75 4.18 4.37 5hirA1 ILE 29 HB -0.01 -0.04 0.15 -0.04 1.89 1.96 5hirA1 ILE 29 HG12 -0.01 0.07 -0.31 -0.04 1.49 1.20 5hirA1 ILE 29 HG13 -0.01 -0.00 -0.05 -0.04 1.21 1.11 5hirA1 ILE 29 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.83 5hirA1 ILE 29 HD13 -0.01 0.04 -0.10 -0.04 0.88 0.78 5hirA1 LEU 30 H -0.01 -0.07 0.04 -0.55 8.37 7.79 5hirA1 LEU 30 HA -0.00 0.36 0.33 -0.75 4.35 4.28 5hirA1 LEU 30 HB2 -0.00 -0.06 -0.05 -0.04 1.64 1.48 5hirA1 LEU 30 HB3 -0.00 -0.09 0.10 -0.04 1.64 1.61 5hirA1 LEU 30 HG -0.01 -0.14 -0.18 -0.04 1.64 1.27 5hirA1 LEU 30 HD13 -0.00 0.02 -0.32 -0.04 0.93 0.59 5hirA1 LEU 30 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.82 5hirA1 GLY 31 H -0.00 0.07 0.11 -0.55 8.43 8.05 5hirA1 GLY 31 HA2 -0.00 -0.12 0.29 -0.51 4.01 3.66 5hirA1 GLY 31 HA3 -0.00 -0.02 0.28 -0.51 4.01 3.76 5hirA1 SER 32 H -0.00 -0.05 -0.14 -0.55 8.46 7.72 5hirA1 SER 32 HA -0.00 0.09 0.50 -0.75 4.49 4.32 5hirA1 SER 32 HB2 -0.00 0.21 -0.21 -0.04 3.95 3.91 5hirA1 SER 32 HB3 -0.00 -0.08 0.18 -0.04 3.93 3.99 5hirA1 ASP 33 H -0.00 0.12 0.02 -0.55 8.40 7.99 5hirA1 ASP 33 HA -0.00 0.01 0.36 -0.75 4.63 4.25 5hirA1 ASP 33 HB2 -0.00 0.14 -0.31 -0.04 2.71 2.50 5hirA1 ASP 33 HB3 -0.00 0.02 0.23 -0.04 2.70 2.91 5hirA1 GLY 34 H -0.00 0.06 -0.06 -0.55 8.43 7.88 5hirA1 GLY 34 HA2 -0.00 0.00 0.32 -0.51 4.01 3.83 5hirA1 GLY 34 HA3 -0.00 0.24 0.64 -0.51 4.01 4.38 5hirA1 GLU 35 H -0.00 0.31 -1.09 -0.55 8.60 7.28 5hirA1 GLU 35 HA -0.00 0.10 0.56 -0.75 4.29 4.19 5hirA1 GLU 35 HB2 -0.00 0.11 0.03 -0.04 2.09 2.19 5hirA1 GLU 35 HB3 -0.00 0.06 -0.08 -0.04 1.99 1.92 5hirA1 GLU 35 HG2 -0.00 -0.02 -0.12 -0.04 2.34 2.17 5hirA1 GLU 35 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.32 5hirA1 LYS 36 H -0.00 0.35 0.14 -0.55 8.42 8.35 5hirA1 LYS 36 HA -0.00 -0.05 0.42 -0.75 4.32 3.93 5hirA1 LYS 36 HB2 -0.00 0.04 0.05 -0.04 1.87 1.92 5hirA1 LYS 36 HB3 -0.00 0.00 0.06 -0.04 1.79 1.81 5hirA1 LYS 36 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 5hirA1 LYS 36 HG3 -0.00 -0.04 -0.18 -0.04 1.46 1.19 5hirA1 LYS 36 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 5hirA1 LYS 36 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 5hirA1 LYS 36 HE2 -0.00 -0.07 0.19 -0.04 2.99 3.07 5hirA1 LYS 36 HE3 -0.00 -0.04 0.08 -0.04 2.99 2.99 5hirA1 ASN 37 H -0.00 0.11 -0.07 -0.55 8.53 8.03 5hirA1 ASN 37 HA -0.01 0.11 0.47 -0.75 4.76 4.58 5hirA1 ASN 37 HB2 -0.00 -0.08 -0.19 -0.04 2.88 2.57 5hirA1 ASN 37 HB3 -0.00 -0.12 -0.37 -0.04 2.79 2.26 5hirA1 ASN 37 HD21 -0.00 -0.06 0.07 -0.04 7.03 7.00 5hirA1 ASN 37 HD22 -0.00 -0.17 -0.12 -0.04 7.74 7.40 5hirA1 GLN 38 H -0.01 0.08 -0.06 -0.55 8.47 7.94 5hirA1 GLN 38 HA -0.01 0.08 0.51 -0.75 4.36 4.19 5hirA1 GLN 38 HB2 -0.00 0.14 -0.09 -0.04 2.15 2.15 5hirA1 GLN 38 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 5hirA1 GLN 38 HG2 -0.01 -0.03 -0.17 -0.04 2.40 2.16 5hirA1 GLN 38 HG3 -0.00 0.00 -0.16 -0.04 2.39 2.19 5hirA1 GLN 38 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 5hirA1 GLN 38 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 5hirA1 CYS 39 H -0.01 0.17 0.01 -0.55 8.50 8.13 5hirA1 CYS 39 HA -0.01 0.04 0.50 -0.75 4.58 4.36 5hirA1 CYS 39 HB2 -0.01 0.00 0.17 -0.04 2.97 3.09 5hirA1 CYS 39 HB3 -0.01 0.06 0.14 -0.04 2.97 3.12 5hirA1 VAL 40 H -0.01 0.50 0.26 -0.55 8.24 8.44 5hirA1 VAL 40 HA -0.01 0.09 0.74 -0.75 4.13 4.20 5hirA1 VAL 40 HB -0.01 0.03 0.09 -0.04 2.12 2.19 5hirA1 VAL 40 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 5hirA1 VAL 40 HG23 -0.01 -0.04 0.03 -0.04 0.95 0.89 5hirA1 THR 41 H -0.01 0.06 0.15 -0.55 8.28 7.94 5hirA1 THR 41 HA -0.01 0.05 0.48 -0.75 4.39 4.16 5hirA1 THR 41 HB -0.01 -0.01 0.13 -0.04 4.32 4.40 5hirA1 THR 41 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 5hirA1 GLY 42 H -0.01 0.31 0.25 -0.55 8.43 8.43 5hirA1 GLY 42 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 5hirA1 GLY 42 HA3 -0.01 0.15 0.73 -0.51 4.01 4.37 5hirA1 GLU 43 H -0.01 0.14 0.01 -0.55 8.60 8.19 5hirA1 GLU 43 HA -0.01 0.10 0.86 -0.75 4.29 4.48 5hirA1 GLU 43 HB2 -0.01 -0.06 -0.06 -0.04 2.09 1.92 5hirA1 GLU 43 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.12 5hirA1 GLU 43 HG2 -0.01 0.12 0.02 -0.04 2.34 2.43 5hirA1 GLU 43 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 5hirA1 GLY 44 H -0.02 0.06 0.08 -0.55 8.43 8.00 5hirA1 GLY 44 HA2 -0.02 0.26 0.81 -0.51 4.01 4.56 5hirA1 GLY 44 HA3 -0.03 -0.13 0.21 -0.51 4.01 3.55 5hirA1 THR 45 H -0.03 0.24 0.27 -0.55 8.28 8.22 5hirA1 THR 45 HA -0.02 0.23 0.82 -0.75 4.39 4.67 5hirA1 THR 45 HB -0.01 0.07 -0.13 -0.04 4.32 4.21 5hirA1 THR 45 HG23 -0.01 -0.01 -0.31 -0.04 1.22 0.84 5hirA1 PRO 46 HA -0.07 -0.15 0.43 -0.51 4.44 4.14 5hirA1 PRO 46 HB2 0.02 0.08 0.03 -0.04 2.28 2.37 5hirA1 PRO 46 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 5hirA1 PRO 46 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 5hirA1 PRO 46 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 5hirA1 PRO 46 HD2 -0.01 0.15 0.17 -0.04 3.68 3.95 5hirA1 PRO 46 HD3 -0.02 0.14 0.13 -0.04 3.65 3.86 5hirA1 LYS 47 H -0.07 -0.12 0.26 -0.55 8.42 7.94 5hirA1 LYS 47 HA -0.00 0.04 0.28 -0.75 4.32 3.89 5hirA1 LYS 47 HB2 -0.03 -0.20 0.06 -0.04 1.87 1.67 5hirA1 LYS 47 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 5hirA1 LYS 47 HG2 0.01 0.17 -0.08 -0.04 1.46 1.52 5hirA1 LYS 47 HG3 0.00 -0.17 -0.04 -0.04 1.46 1.20 5hirA1 LYS 47 HD2 0.03 -0.10 -0.24 -0.04 1.69 1.34 5hirA1 LYS 47 HD3 0.05 0.13 -0.16 -0.04 1.68 1.65 5hirA1 LYS 47 HE2 0.02 0.16 -0.23 -0.04 2.99 2.90 5hirA1 LYS 47 HE3 0.03 -0.04 -0.12 -0.04 2.99 2.81 5hirA1 PRO 48 HA 0.04 0.04 0.33 -0.51 4.44 4.33 5hirA1 PRO 48 HB2 0.02 0.09 -0.04 -0.04 2.28 2.30 5hirA1 PRO 48 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 5hirA1 PRO 48 HG2 0.01 0.00 0.02 -0.04 2.03 2.02 5hirA1 PRO 48 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 5hirA1 PRO 48 HD2 0.01 -0.00 0.12 -0.04 3.68 3.76 5hirA1 PRO 48 HD3 0.01 0.20 0.08 -0.04 3.65 3.89 5hirA1 GLN 49 H 0.03 0.08 0.05 -0.55 8.47 8.08 5hirA1 GLN 49 HA 0.03 0.18 0.30 -0.75 4.36 4.12 5hirA1 GLN 49 HB2 0.01 -0.02 0.09 -0.04 2.15 2.20 5hirA1 GLN 49 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 5hirA1 GLN 49 HG2 0.02 0.05 -0.01 -0.04 2.40 2.42 5hirA1 GLN 49 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.34 5hirA1 GLN 49 HE21 0.02 -0.04 0.06 -0.04 6.97 6.96 5hirA1 GLN 49 HE22 0.01 0.00 0.02 -0.04 7.69 7.68