============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 3 0.840 -6.325 8.222 0.350 -99.200 -91.000 HIS 51 0.900 -2.074 12.636 -15.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hicA13 VAL 1 H 0.05 0.00 0.18 -0.55 8.24 7.93 1hicA13 VAL 1 HA 0.03 -0.04 0.16 -0.75 4.13 3.53 1hicA13 VAL 1 HB 0.12 -0.01 -0.04 -0.04 2.12 2.15 1hicA13 VAL 1 HG13 0.07 -0.00 0.02 -0.04 0.97 1.01 1hicA13 VAL 1 HG23 0.20 -0.01 -0.10 -0.04 0.95 1.00 1hicA13 VAL 2 H -0.02 0.27 0.08 -0.55 8.24 8.02 1hicA13 VAL 2 HA 0.10 0.10 0.73 -0.75 4.13 4.31 1hicA13 VAL 2 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 1hicA13 VAL 2 HG13 0.02 0.01 -0.05 -0.04 0.97 0.92 1hicA13 VAL 2 HG23 0.02 0.00 -0.16 -0.04 0.95 0.78 1hicA13 TYR 3 H 0.20 0.18 0.12 -0.55 8.29 8.24 1hicA13 TYR 3 HA 0.00 0.19 0.75 -0.75 4.56 4.75 1hicA13 TYR 3 HB2 0.00 -0.00 -0.03 -0.04 3.06 2.99 1hicA13 TYR 3 HB3 0.00 0.01 0.01 -0.04 2.98 2.96 1hicA13 TYR 3 HD2 0.00 -0.02 -0.26 -0.04 7.15 6.83 1hicA13 TYR 3 HE2 0.00 -0.00 -0.14 -0.04 6.85 6.67 1hicA13 THR 4 H 0.14 0.26 0.20 -0.55 8.28 8.33 1hicA13 THR 4 HA 0.06 0.12 0.69 -0.75 4.39 4.50 1hicA13 THR 4 HB 0.03 0.04 0.09 -0.04 4.32 4.44 1hicA13 THR 4 HG23 0.02 0.00 -0.23 -0.04 1.22 0.97 1hicA13 ASP 5 H 0.04 0.11 0.11 -0.55 8.40 8.12 1hicA13 ASP 5 HA 0.04 0.07 0.51 -0.75 4.63 4.49 1hicA13 ASP 5 HB2 0.02 -0.02 0.06 -0.04 2.71 2.73 1hicA13 ASP 5 HB3 0.02 0.15 0.07 -0.04 2.70 2.90 1hicA13 CYS 6 H 0.02 0.39 0.17 -0.55 8.50 8.53 1hicA13 CYS 6 HA 0.02 0.17 0.75 -0.75 4.58 4.77 1hicA13 CYS 6 HB2 0.01 0.02 -0.02 -0.04 2.97 2.94 1hicA13 CYS 6 HB3 0.01 -0.12 0.06 -0.04 2.97 2.88 1hicA13 THR 7 H 0.01 0.12 0.16 -0.55 8.28 8.02 1hicA13 THR 7 HA 0.01 0.16 0.73 -0.75 4.39 4.54 1hicA13 THR 7 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 1hicA13 THR 7 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1hicA13 GLU 8 H 0.01 0.07 0.10 -0.55 8.60 8.24 1hicA13 GLU 8 HA 0.00 0.14 0.85 -0.75 4.29 4.53 1hicA13 GLU 8 HB2 0.00 0.03 -0.03 -0.04 2.09 2.05 1hicA13 GLU 8 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 1hicA13 GLU 8 HG2 0.00 -0.20 -0.11 -0.04 2.34 2.00 1hicA13 GLU 8 HG3 0.00 0.07 -0.04 -0.04 2.34 2.33 1hicA13 SER 9 H 0.00 0.14 0.18 -0.55 8.46 8.23 1hicA13 SER 9 HA 0.00 0.17 0.69 -0.75 4.49 4.60 1hicA13 SER 9 HB2 0.00 0.03 0.18 -0.04 3.95 4.13 1hicA13 SER 9 HB3 0.00 0.09 0.07 -0.04 3.93 4.05 1hicA13 GLY 10 H 0.00 0.63 0.28 -0.55 8.43 8.80 1hicA13 GLY 10 HA2 0.00 0.00 0.28 -0.51 4.01 3.79 1hicA13 GLY 10 HA3 0.00 0.11 0.56 -0.51 4.01 4.17 1hicA13 GLN 11 H 0.01 0.29 -0.22 -0.55 8.47 8.01 1hicA13 GLN 11 HA 0.01 0.20 0.64 -0.75 4.36 4.45 1hicA13 GLN 11 HB2 0.01 0.02 0.12 -0.04 2.15 2.26 1hicA13 GLN 11 HB3 0.01 0.03 0.10 -0.04 2.02 2.13 1hicA13 GLN 11 HG2 0.01 0.13 -0.08 -0.04 2.40 2.41 1hicA13 GLN 11 HG3 0.01 0.01 -0.09 -0.04 2.39 2.28 1hicA13 GLN 11 HE21 0.00 0.10 0.03 -0.04 6.97 7.06 1hicA13 GLN 11 HE22 0.00 -0.02 0.05 -0.04 7.69 7.69 1hicA13 ASN 12 H 0.01 0.65 0.26 -0.55 8.53 8.91 1hicA13 ASN 12 HA 0.01 0.06 0.44 -0.75 4.76 4.51 1hicA13 ASN 12 HB2 0.01 0.06 -0.14 -0.04 2.88 2.77 1hicA13 ASN 12 HB3 0.01 0.17 -0.21 -0.04 2.79 2.71 1hicA13 ASN 12 HD21 0.01 0.33 -0.03 -0.04 7.03 7.30 1hicA13 ASN 12 HD22 0.01 0.25 -0.10 -0.04 7.74 7.86 1hicA13 LEU 13 H 0.03 0.72 0.11 -0.55 8.37 8.68 1hicA13 LEU 13 HA 0.08 -0.07 0.21 -0.75 4.35 3.82 1hicA13 LEU 13 HB2 0.04 -0.04 -0.38 -0.04 1.64 1.23 1hicA13 LEU 13 HB3 0.06 0.09 0.31 -0.04 1.64 2.07 1hicA13 LEU 13 HG 0.06 0.03 0.04 -0.04 1.64 1.72 1hicA13 LEU 13 HD13 0.19 0.01 0.00 -0.04 0.93 1.10 1hicA13 LEU 13 HD23 0.06 -0.02 0.05 -0.04 0.89 0.94 1hicA13 CYS 14 H 0.05 0.19 -0.03 -0.55 8.50 8.16 1hicA13 CYS 14 HA 0.19 0.13 0.53 -0.75 4.58 4.67 1hicA13 CYS 14 HB2 0.06 0.05 -0.27 -0.04 2.97 2.77 1hicA13 CYS 14 HB3 0.06 0.18 -0.46 -0.04 2.97 2.71 1hicA13 LEU 15 H 0.08 0.69 0.13 -0.55 8.37 8.72 1hicA13 LEU 15 HA -0.01 0.15 0.41 -0.75 4.35 4.15 1hicA13 LEU 15 HB2 0.04 -0.07 -0.24 -0.04 1.64 1.32 1hicA13 LEU 15 HB3 0.01 0.27 -0.14 -0.04 1.64 1.73 1hicA13 LEU 15 HG 0.12 0.00 -0.28 -0.04 1.64 1.44 1hicA13 LEU 15 HD13 0.06 -0.00 -0.22 -0.04 0.93 0.73 1hicA13 LEU 15 HD23 -0.07 -0.03 -0.49 -0.04 0.89 0.26 1hicA13 CYS 16 H -0.01 0.39 0.00 -0.55 8.50 8.34 1hicA13 CYS 16 HA 0.01 0.14 0.74 -0.75 4.58 4.71 1hicA13 CYS 16 HB2 0.00 0.05 -0.24 -0.04 2.97 2.74 1hicA13 CYS 16 HB3 -0.01 -0.03 0.04 -0.04 2.97 2.94 1hicA13 GLU 17 H -0.01 0.22 0.07 -0.55 8.60 8.34 1hicA13 GLU 17 HA -0.00 0.16 0.84 -0.75 4.29 4.53 1hicA13 GLU 17 HB2 -0.01 -0.03 0.15 -0.04 2.09 2.16 1hicA13 GLU 17 HB3 -0.01 0.03 0.03 -0.04 1.99 2.00 1hicA13 GLU 17 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 1hicA13 GLU 17 HG3 -0.00 0.14 -0.15 -0.04 2.34 2.29 1hicA13 GLY 18 H -0.00 0.23 -0.00 -0.55 8.43 8.11 1hicA13 GLY 18 HA2 0.00 0.09 0.28 -0.51 4.01 3.87 1hicA13 GLY 18 HA3 -0.00 0.01 0.37 -0.51 4.01 3.87 1hicA13 SER 19 H -0.01 0.15 0.18 -0.55 8.46 8.23 1hicA13 SER 19 HA -0.01 0.15 0.58 -0.75 4.49 4.46 1hicA13 SER 19 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 1hicA13 SER 19 HB3 -0.01 0.02 0.05 -0.04 3.93 3.94 1hicA13 ASN 20 H -0.02 0.52 -0.17 -0.55 8.53 8.31 1hicA13 ASN 20 HA -0.06 0.08 0.63 -0.75 4.76 4.65 1hicA13 ASN 20 HB2 -0.03 -0.04 0.15 -0.04 2.88 2.92 1hicA13 ASN 20 HB3 -0.04 0.04 -0.01 -0.04 2.79 2.74 1hicA13 ASN 20 HD21 -0.02 0.49 0.12 -0.04 7.03 7.59 1hicA13 ASN 20 HD22 -0.02 -0.04 -0.00 -0.04 7.74 7.65 1hicA13 VAL 21 H -0.13 0.19 0.13 -0.55 8.24 7.88 1hicA13 VAL 21 HA -0.09 0.17 0.41 -0.75 4.13 3.86 1hicA13 VAL 21 HB -0.47 0.06 -0.08 -0.04 2.12 1.59 1hicA13 VAL 21 HG13 -0.26 -0.01 0.03 -0.04 0.97 0.69 1hicA13 VAL 21 HG23 -0.20 -0.03 -0.30 -0.04 0.95 0.38 1hicA13 CYS 22 H -0.03 0.70 0.19 -0.55 8.50 8.81 1hicA13 CYS 22 HA -0.02 0.12 0.53 -0.75 4.58 4.46 1hicA13 CYS 22 HB2 -0.01 -0.05 -0.00 -0.04 2.97 2.86 1hicA13 CYS 22 HB3 -0.00 -0.02 0.09 -0.04 2.97 3.00 1hicA13 GLY 23 H -0.03 0.48 0.01 -0.55 8.43 8.34 1hicA13 GLY 23 HA2 0.01 -0.06 0.34 -0.51 4.01 3.78 1hicA13 GLY 23 HA3 -0.02 0.09 0.28 -0.51 4.01 3.85 1hicA13 GLN 24 H 0.01 0.07 0.13 -0.55 8.47 8.14 1hicA13 GLN 24 HA 0.01 0.11 0.43 -0.75 4.36 4.15 1hicA13 GLN 24 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 1hicA13 GLN 24 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 1hicA13 GLN 24 HG2 0.01 0.04 0.04 -0.04 2.40 2.45 1hicA13 GLN 24 HG3 0.01 -0.07 0.09 -0.04 2.39 2.38 1hicA13 GLN 24 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.86 1hicA13 GLN 24 HE22 0.00 0.02 -0.09 -0.04 7.69 7.57 1hicA13 GLY 25 H 0.00 0.12 0.21 -0.55 8.43 8.22 1hicA13 GLY 25 HA2 0.00 -0.02 0.45 -0.51 4.01 3.93 1hicA13 GLY 25 HA3 -0.00 0.18 0.74 -0.51 4.01 4.42 1hicA13 ASN 26 H -0.00 0.50 -0.26 -0.55 8.53 8.22 1hicA13 ASN 26 HA -0.00 0.08 0.82 -0.75 4.76 4.90 1hicA13 ASN 26 HB2 -0.01 0.01 -0.23 -0.04 2.88 2.62 1hicA13 ASN 26 HB3 -0.01 0.09 -0.08 -0.04 2.79 2.75 1hicA13 ASN 26 HD21 -0.01 0.47 -0.30 -0.04 7.03 7.15 1hicA13 ASN 26 HD22 -0.01 -0.05 -0.15 -0.04 7.74 7.50 1hicA13 LYS 27 H -0.00 0.75 0.16 -0.55 8.42 8.77 1hicA13 LYS 27 HA 0.00 0.27 0.45 -0.75 4.32 4.29 1hicA13 LYS 27 HB2 0.00 -0.11 -0.18 -0.04 1.87 1.54 1hicA13 LYS 27 HB3 0.00 -0.01 -0.12 -0.04 1.79 1.62 1hicA13 LYS 27 HG2 0.00 0.08 -0.20 -0.04 1.46 1.29 1hicA13 LYS 27 HG3 0.00 -0.03 -1.22 -0.04 1.46 0.18 1hicA13 LYS 27 HD2 0.00 -0.18 -1.12 -0.04 1.69 0.35 1hicA13 LYS 27 HD3 -0.00 -0.06 -0.58 -0.04 1.68 1.00 1hicA13 LYS 27 HE2 -0.00 0.09 -0.21 -0.04 2.99 2.83 1hicA13 LYS 27 HE3 0.00 -0.16 -0.17 -0.04 2.99 2.62 1hicA13 CYS 28 H 0.00 0.89 0.18 -0.55 8.50 9.02 1hicA13 CYS 28 HA 0.00 0.07 0.69 -0.75 4.58 4.59 1hicA13 CYS 28 HB2 0.00 -0.02 -0.04 -0.04 2.97 2.88 1hicA13 CYS 28 HB3 0.01 0.02 0.05 -0.04 2.97 3.00 1hicA13 ILE 29 H 0.00 0.79 0.36 -0.55 8.25 8.86 1hicA13 ILE 29 HA 0.00 -0.02 0.89 -0.75 4.18 4.30 1hicA13 ILE 29 HB 0.00 0.11 0.23 -0.04 1.89 2.19 1hicA13 ILE 29 HG12 0.00 0.02 -0.00 -0.04 1.49 1.47 1hicA13 ILE 29 HG13 0.00 -0.01 0.02 -0.04 1.21 1.18 1hicA13 ILE 29 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.74 1hicA13 ILE 29 HD13 0.00 0.03 -0.27 -0.04 0.88 0.60 1hicA13 LEU 30 H 0.00 0.12 0.05 -0.55 8.37 8.00 1hicA13 LEU 30 HA 0.00 0.05 0.40 -0.75 4.35 4.05 1hicA13 LEU 30 HB2 0.00 0.00 0.17 -0.04 1.64 1.77 1hicA13 LEU 30 HB3 0.00 0.04 0.07 -0.04 1.64 1.71 1hicA13 LEU 30 HG 0.00 -0.06 -0.29 -0.04 1.64 1.26 1hicA13 LEU 30 HD13 0.00 0.02 -0.20 -0.04 0.93 0.71 1hicA13 LEU 30 HD23 0.01 -0.01 -0.36 -0.04 0.89 0.49 1hicA13 GLY 31 H 0.00 0.43 -0.12 -0.55 8.43 8.20 1hicA13 GLY 31 HA2 0.00 0.28 -0.24 -0.51 4.01 3.54 1hicA13 GLY 31 HA3 0.00 0.10 0.28 -0.51 4.01 3.89 1hicA13 SER 32 H 0.00 0.53 -0.11 -0.55 8.46 8.34 1hicA13 SER 32 HA 0.00 0.11 0.65 -0.75 4.49 4.49 1hicA13 SER 32 HB2 0.00 0.02 -0.24 -0.04 3.95 3.69 1hicA13 SER 32 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 1hicA13 ASP 33 H 0.00 0.21 -0.04 -0.55 8.40 8.03 1hicA13 ASP 33 HA 0.00 0.03 0.35 -0.75 4.63 4.26 1hicA13 ASP 33 HB2 0.00 0.01 0.04 -0.04 2.71 2.71 1hicA13 ASP 33 HB3 0.00 0.06 -0.02 -0.04 2.70 2.71 1hicA13 GLY 34 H 0.00 0.10 -0.12 -0.55 8.43 7.87 1hicA13 GLY 34 HA2 0.00 -0.01 0.28 -0.51 4.01 3.77 1hicA13 GLY 34 HA3 0.00 0.15 0.57 -0.51 4.01 4.22 1hicA13 GLU 35 H 0.00 0.61 -0.43 -0.55 8.60 8.23 1hicA13 GLU 35 HA 0.00 0.03 0.59 -0.75 4.29 4.15 1hicA13 GLU 35 HB2 0.00 -0.07 0.10 -0.04 2.09 2.08 1hicA13 GLU 35 HB3 -0.00 0.04 0.04 -0.04 1.99 2.03 1hicA13 GLU 35 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 1hicA13 GLU 35 HG3 0.00 0.16 0.09 -0.04 2.34 2.54 1hicA13 LYS 36 H 0.00 0.08 0.15 -0.55 8.42 8.10 1hicA13 LYS 36 HA 0.00 0.08 0.38 -0.75 4.32 4.02 1hicA13 LYS 36 HB2 -0.00 0.04 0.06 -0.04 1.87 1.93 1hicA13 LYS 36 HB3 0.00 -0.06 0.15 -0.04 1.79 1.84 1hicA13 LYS 36 HG2 0.00 0.05 0.05 -0.04 1.46 1.52 1hicA13 LYS 36 HG3 0.00 0.00 0.11 -0.04 1.46 1.54 1hicA13 LYS 36 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 1hicA13 LYS 36 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1hicA13 LYS 36 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 1hicA13 LYS 36 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1hicA13 ASN 37 H 0.00 0.08 0.13 -0.55 8.53 8.20 1hicA13 ASN 37 HA 0.00 -0.02 0.48 -0.75 4.76 4.47 1hicA13 ASN 37 HB2 0.00 -0.02 0.13 -0.04 2.88 2.96 1hicA13 ASN 37 HB3 0.00 -0.08 -0.17 -0.04 2.79 2.50 1hicA13 ASN 37 HD21 0.00 0.04 -0.10 -0.04 7.03 6.93 1hicA13 ASN 37 HD22 0.01 0.02 -0.07 -0.04 7.74 7.65 1hicA13 GLN 38 H 0.00 0.52 0.26 -0.55 8.47 8.70 1hicA13 GLN 38 HA -0.00 0.11 0.78 -0.75 4.36 4.49 1hicA13 GLN 38 HB2 -0.00 -0.05 0.10 -0.04 2.15 2.16 1hicA13 GLN 38 HB3 -0.00 0.02 -0.03 -0.04 2.02 1.97 1hicA13 GLN 38 HG2 -0.00 0.16 -0.33 -0.04 2.40 2.19 1hicA13 GLN 38 HG3 -0.00 -0.02 -0.23 -0.04 2.39 2.10 1hicA13 GLN 38 HE21 -0.00 0.17 -0.19 -0.04 6.97 6.91 1hicA13 GLN 38 HE22 -0.00 -0.03 -0.07 -0.04 7.69 7.55 1hicA13 CYS 39 H -0.00 0.16 0.04 -0.55 8.50 8.15 1hicA13 CYS 39 HA -0.00 0.20 0.77 -0.75 4.58 4.80 1hicA13 CYS 39 HB2 -0.01 -0.10 0.02 -0.04 2.97 2.84 1hicA13 CYS 39 HB3 -0.01 -0.00 0.15 -0.04 2.97 3.07 1hicA13 VAL 40 H -0.00 0.69 0.36 -0.55 8.24 8.74 1hicA13 VAL 40 HA -0.00 0.11 0.77 -0.75 4.13 4.25 1hicA13 VAL 40 HB -0.00 -0.04 0.13 -0.04 2.12 2.17 1hicA13 VAL 40 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.85 1hicA13 VAL 40 HG23 -0.00 0.07 -0.10 -0.04 0.95 0.87 1hicA13 THR 41 H -0.00 0.10 0.16 -0.55 8.28 7.99 1hicA13 THR 41 HA -0.00 0.12 0.62 -0.75 4.39 4.38 1hicA13 THR 41 HB -0.00 0.02 0.03 -0.04 4.32 4.33 1hicA13 THR 41 HG23 -0.00 -0.00 0.05 -0.04 1.22 1.23 1hicA13 GLY 42 H -0.00 0.56 0.38 -0.55 8.43 8.82 1hicA13 GLY 42 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 1hicA13 GLY 42 HA3 -0.00 0.11 0.60 -0.51 4.01 4.20 1hicA13 GLU 43 H 0.00 0.38 -0.15 -0.55 8.60 8.28 1hicA13 GLU 43 HA 0.00 -0.19 0.14 -0.75 4.29 3.49 1hicA13 GLU 43 HB2 0.00 -0.07 -0.05 -0.04 2.09 1.93 1hicA13 GLU 43 HB3 0.00 0.13 -0.13 -0.04 1.99 1.95 1hicA13 GLU 43 HG2 0.00 0.17 -0.00 -0.04 2.34 2.47 1hicA13 GLU 43 HG3 0.00 -0.23 0.15 -0.04 2.34 2.22 1hicA13 GLY 44 H 0.00 0.04 0.13 -0.55 8.43 8.06 1hicA13 GLY 44 HA2 0.00 0.16 0.71 -0.51 4.01 4.37 1hicA13 GLY 44 HA3 0.00 0.13 0.14 -0.51 4.01 3.77 1hicA13 THR 45 H 0.01 0.65 0.28 -0.55 8.28 8.67 1hicA13 THR 45 HA 0.00 0.12 0.48 -0.75 4.39 4.24 1hicA13 THR 45 HB 0.00 -0.05 -0.01 -0.04 4.32 4.22 1hicA13 THR 45 HG23 0.00 0.04 -0.05 -0.04 1.22 1.16 1hicA13 PRO 46 HA 0.02 0.13 0.51 -0.51 4.44 4.58 1hicA13 PRO 46 HB2 0.01 0.10 -0.01 -0.04 2.28 2.34 1hicA13 PRO 46 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1hicA13 PRO 46 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 1hicA13 PRO 46 HG3 0.00 0.00 0.09 -0.04 2.03 2.09 1hicA13 PRO 46 HD2 0.00 0.06 0.24 -0.04 3.68 3.95 1hicA13 PRO 46 HD3 0.01 0.16 0.25 -0.04 3.65 4.02 1hicA13 LYS 47 H 0.02 0.30 0.29 -0.55 8.42 8.48 1hicA13 LYS 47 HA 0.01 0.04 0.53 -0.75 4.32 4.14 1hicA13 LYS 47 HB2 0.02 -0.11 0.12 -0.04 1.87 1.85 1hicA13 LYS 47 HB3 0.02 0.03 0.14 -0.04 1.79 1.94 1hicA13 LYS 47 HG2 0.00 0.06 -0.17 -0.04 1.46 1.31 1hicA13 LYS 47 HG3 0.00 0.09 0.02 -0.04 1.46 1.53 1hicA13 LYS 47 HD2 0.01 -0.26 0.09 -0.04 1.69 1.48 1hicA13 LYS 47 HD3 0.01 0.08 -0.00 -0.04 1.68 1.73 1hicA13 LYS 47 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 1hicA13 LYS 47 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 1hicA13 PRO 48 HA -0.01 0.06 0.56 -0.51 4.44 4.54 1hicA13 PRO 48 HB2 -0.02 -0.00 0.10 -0.04 2.28 2.32 1hicA13 PRO 48 HB3 -0.01 0.02 0.13 -0.04 2.02 2.11 1hicA13 PRO 48 HG2 -0.01 0.08 0.02 -0.04 2.03 2.08 1hicA13 PRO 48 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 1hicA13 PRO 48 HD2 -0.00 0.01 0.23 -0.04 3.68 3.88 1hicA13 PRO 48 HD3 -0.00 0.22 0.23 -0.04 3.65 4.06 1hicA13 GLN 49 H -0.03 0.03 0.14 -0.55 8.47 8.06 1hicA13 GLN 49 HA -0.04 0.04 0.32 -0.75 4.36 3.92 1hicA13 GLN 49 HB2 -0.07 0.02 0.08 -0.04 2.15 2.14 1hicA13 GLN 49 HB3 -0.04 -0.02 0.14 -0.04 2.02 2.06 1hicA13 GLN 49 HG2 -0.08 0.01 -0.32 -0.04 2.40 1.97 1hicA13 GLN 49 HG3 -0.06 -0.01 -0.04 -0.04 2.39 2.23 1hicA13 GLN 49 HE21 -0.03 0.02 0.06 -0.04 6.97 6.98 1hicA13 GLN 49 HE22 -0.02 0.01 0.04 -0.04 7.69 7.68 1hicA13 SER 50 H -0.07 0.33 0.26 -0.55 8.46 8.44 1hicA13 SER 50 HA -0.10 0.02 0.25 -0.75 4.49 3.91 1hicA13 SER 50 HB2 -0.01 -0.00 -0.04 -0.04 3.95 3.85 1hicA13 SER 50 HB3 -0.00 -0.01 0.12 -0.04 3.93 4.01 1hicA13 HIS 51 H -0.01 0.17 0.04 -0.55 8.41 8.07 1hicA13 HIS 51 HA -0.01 0.20 0.53 -0.75 4.63 4.59 1hicA13 HIS 51 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 1hicA13 HIS 51 HB3 -0.00 0.03 0.07 -0.04 3.20 3.25 1hicA13 HIS 51 HD2 -0.00 0.01 0.01 -0.04 6.97 6.94 1hicA13 HIS 51 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69