============================================================================= 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 -5.413 7.796 0.174 -99.200 -91.000 HIS 51 0.900 7.398 7.246 -12.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hicA16 VAL 1 H 0.01 0.00 0.01 -0.55 8.24 7.71 1hicA16 VAL 1 HA -0.04 -0.08 0.20 -0.75 4.13 3.46 1hicA16 VAL 1 HB -0.14 0.05 0.00 -0.04 2.12 2.00 1hicA16 VAL 1 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.92 1hicA16 VAL 1 HG23 0.07 -0.02 -0.09 -0.04 0.95 0.88 1hicA16 VAL 2 H -0.08 0.17 0.13 -0.55 8.24 7.91 1hicA16 VAL 2 HA 0.05 0.16 0.82 -0.75 4.13 4.41 1hicA16 VAL 2 HB -0.03 -0.01 0.06 -0.04 2.12 2.09 1hicA16 VAL 2 HG13 0.02 0.02 -0.01 -0.04 0.97 0.96 1hicA16 VAL 2 HG23 0.00 -0.00 -0.06 -0.04 0.95 0.85 1hicA16 TYR 3 H 0.14 0.25 0.19 -0.55 8.29 8.31 1hicA16 TYR 3 HA -0.00 0.19 0.71 -0.75 4.56 4.71 1hicA16 TYR 3 HB2 -0.00 -0.01 -0.03 -0.04 3.06 2.98 1hicA16 TYR 3 HB3 0.00 -0.01 -0.07 -0.04 2.98 2.86 1hicA16 TYR 3 HD2 -0.00 0.02 -0.23 -0.04 7.15 6.90 1hicA16 TYR 3 HE2 -0.00 -0.02 -0.22 -0.04 6.85 6.56 1hicA16 THR 4 H 0.17 0.36 0.23 -0.55 8.28 8.49 1hicA16 THR 4 HA 0.06 0.09 0.55 -0.75 4.39 4.34 1hicA16 THR 4 HB 0.03 -0.01 0.12 -0.04 4.32 4.42 1hicA16 THR 4 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 1hicA16 ASP 5 H 0.04 0.09 0.10 -0.55 8.40 8.08 1hicA16 ASP 5 HA 0.04 0.16 0.46 -0.75 4.63 4.53 1hicA16 ASP 5 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 1hicA16 ASP 5 HB3 0.02 0.16 0.08 -0.04 2.70 2.93 1hicA16 CYS 6 H 0.03 0.28 0.17 -0.55 8.50 8.43 1hicA16 CYS 6 HA 0.03 0.16 0.78 -0.75 4.58 4.80 1hicA16 CYS 6 HB2 0.02 -0.01 0.03 -0.04 2.97 2.97 1hicA16 CYS 6 HB3 0.02 -0.06 0.08 -0.04 2.97 2.97 1hicA16 THR 7 H 0.03 0.15 0.14 -0.55 8.28 8.05 1hicA16 THR 7 HA 0.02 0.15 0.70 -0.75 4.39 4.51 1hicA16 THR 7 HB 0.03 -0.00 0.07 -0.04 4.32 4.37 1hicA16 THR 7 HG23 0.03 0.02 -0.16 -0.04 1.22 1.07 1hicA16 GLU 8 H 0.02 0.12 0.09 -0.55 8.60 8.28 1hicA16 GLU 8 HA 0.01 0.12 0.82 -0.75 4.29 4.49 1hicA16 GLU 8 HB2 0.02 0.07 -0.03 -0.04 2.09 2.12 1hicA16 GLU 8 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 1hicA16 GLU 8 HG2 0.02 0.14 -0.50 -0.04 2.34 1.96 1hicA16 GLU 8 HG3 0.03 -0.17 -0.12 -0.04 2.34 2.04 1hicA16 SER 9 H 0.01 0.13 0.18 -0.55 8.46 8.24 1hicA16 SER 9 HA 0.01 0.14 0.67 -0.75 4.49 4.56 1hicA16 SER 9 HB2 0.01 0.02 0.18 -0.04 3.95 4.11 1hicA16 SER 9 HB3 0.01 0.07 0.12 -0.04 3.93 4.08 1hicA16 GLY 10 H 0.01 0.59 0.34 -0.55 8.43 8.83 1hicA16 GLY 10 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 1hicA16 GLY 10 HA3 0.01 0.13 0.66 -0.51 4.01 4.31 1hicA16 GLN 11 H 0.02 0.23 0.02 -0.55 8.47 8.20 1hicA16 GLN 11 HA 0.02 0.29 0.74 -0.75 4.36 4.65 1hicA16 GLN 11 HB2 0.02 0.01 0.15 -0.04 2.15 2.29 1hicA16 GLN 11 HB3 0.03 0.07 -0.02 -0.04 2.02 2.05 1hicA16 GLN 11 HG2 0.03 0.14 -0.22 -0.04 2.40 2.31 1hicA16 GLN 11 HG3 0.02 0.03 -0.24 -0.04 2.39 2.16 1hicA16 GLN 11 HE21 0.04 0.16 0.02 -0.04 6.97 7.15 1hicA16 GLN 11 HE22 0.05 -0.04 0.03 -0.04 7.69 7.68 1hicA16 ASN 12 H 0.03 0.69 0.22 -0.55 8.53 8.92 1hicA16 ASN 12 HA 0.02 0.09 0.75 -0.75 4.76 4.87 1hicA16 ASN 12 HB2 0.02 0.07 0.04 -0.04 2.88 2.97 1hicA16 ASN 12 HB3 0.02 0.08 -0.03 -0.04 2.79 2.82 1hicA16 ASN 12 HD21 0.02 -0.12 0.03 -0.04 7.03 6.92 1hicA16 ASN 12 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 1hicA16 LEU 13 H 0.05 0.54 0.11 -0.55 8.37 8.52 1hicA16 LEU 13 HA 0.18 -0.03 0.25 -0.75 4.35 4.00 1hicA16 LEU 13 HB2 0.06 -0.00 -0.40 -0.04 1.64 1.26 1hicA16 LEU 13 HB3 0.10 0.03 0.21 -0.04 1.64 1.93 1hicA16 LEU 13 HG 0.06 0.00 -0.02 -0.04 1.64 1.64 1hicA16 LEU 13 HD13 0.16 0.00 0.00 -0.04 0.93 1.05 1hicA16 LEU 13 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 1hicA16 CYS 14 H 0.07 0.19 -0.02 -0.55 8.50 8.20 1hicA16 CYS 14 HA 0.26 0.11 0.56 -0.75 4.58 4.76 1hicA16 CYS 14 HB2 0.07 0.04 -0.37 -0.04 2.97 2.68 1hicA16 CYS 14 HB3 0.08 0.19 -0.41 -0.04 2.97 2.79 1hicA16 LEU 15 H 0.08 0.69 0.07 -0.55 8.37 8.67 1hicA16 LEU 15 HA -0.04 0.14 0.31 -0.75 4.35 4.00 1hicA16 LEU 15 HB2 0.03 -0.11 -0.30 -0.04 1.64 1.22 1hicA16 LEU 15 HB3 -0.00 0.30 -0.14 -0.04 1.64 1.76 1hicA16 LEU 15 HG 0.10 -0.01 -0.27 -0.04 1.64 1.41 1hicA16 LEU 15 HD13 0.05 -0.01 -0.28 -0.04 0.93 0.65 1hicA16 LEU 15 HD23 -0.09 -0.02 -0.45 -0.04 0.89 0.29 1hicA16 CYS 16 H -0.02 0.50 0.02 -0.55 8.50 8.45 1hicA16 CYS 16 HA 0.00 0.12 0.75 -0.75 4.58 4.70 1hicA16 CYS 16 HB2 -0.00 0.07 -0.29 -0.04 2.97 2.71 1hicA16 CYS 16 HB3 -0.01 -0.04 -0.03 -0.04 2.97 2.85 1hicA16 GLU 17 H -0.02 0.22 0.04 -0.55 8.60 8.30 1hicA16 GLU 17 HA -0.01 0.17 0.82 -0.75 4.29 4.52 1hicA16 GLU 17 HB2 -0.02 -0.02 0.16 -0.04 2.09 2.18 1hicA16 GLU 17 HB3 -0.01 0.02 0.08 -0.04 1.99 2.03 1hicA16 GLU 17 HG2 -0.01 0.19 0.04 -0.04 2.34 2.52 1hicA16 GLU 17 HG3 -0.01 -0.13 -0.18 -0.04 2.34 1.99 1hicA16 GLY 18 H -0.00 0.28 0.02 -0.55 8.43 8.17 1hicA16 GLY 18 HA2 -0.00 0.08 0.28 -0.51 4.01 3.86 1hicA16 GLY 18 HA3 -0.01 0.02 0.38 -0.51 4.01 3.89 1hicA16 SER 19 H -0.01 0.15 0.14 -0.55 8.46 8.19 1hicA16 SER 19 HA -0.01 0.12 0.42 -0.75 4.49 4.26 1hicA16 SER 19 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.95 1hicA16 SER 19 HB3 -0.02 0.02 0.06 -0.04 3.93 3.95 1hicA16 ASN 20 H -0.03 0.48 -0.49 -0.55 8.53 7.94 1hicA16 ASN 20 HA -0.07 0.09 0.72 -0.75 4.76 4.74 1hicA16 ASN 20 HB2 -0.03 -0.02 0.12 -0.04 2.88 2.90 1hicA16 ASN 20 HB3 -0.05 0.03 -0.00 -0.04 2.79 2.74 1hicA16 ASN 20 HD21 -0.02 0.48 0.10 -0.04 7.03 7.55 1hicA16 ASN 20 HD22 -0.02 -0.06 -0.01 -0.04 7.74 7.61 1hicA16 VAL 21 H -0.16 0.17 0.07 -0.55 8.24 7.78 1hicA16 VAL 21 HA -0.16 0.13 0.25 -0.75 4.13 3.59 1hicA16 VAL 21 HB -0.30 -0.02 -0.00 -0.04 2.12 1.76 1hicA16 VAL 21 HG13 -0.29 -0.01 -0.38 -0.04 0.97 0.25 1hicA16 VAL 21 HG23 -0.93 0.03 -0.15 -0.04 0.95 -0.15 1hicA16 CYS 22 H -0.05 0.81 0.18 -0.55 8.50 8.89 1hicA16 CYS 22 HA -0.03 0.06 0.56 -0.75 4.58 4.41 1hicA16 CYS 22 HB2 -0.01 -0.03 -0.04 -0.04 2.97 2.85 1hicA16 CYS 22 HB3 0.00 -0.04 0.08 -0.04 2.97 2.98 1hicA16 GLY 23 H -0.03 0.32 0.11 -0.55 8.43 8.28 1hicA16 GLY 23 HA2 -0.02 -0.03 0.23 -0.51 4.01 3.68 1hicA16 GLY 23 HA3 -0.02 0.08 0.24 -0.51 4.01 3.81 1hicA16 GLN 24 H 0.01 0.07 0.14 -0.55 8.47 8.15 1hicA16 GLN 24 HA 0.02 0.07 0.49 -0.75 4.36 4.19 1hicA16 GLN 24 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 1hicA16 GLN 24 HB3 0.03 0.02 0.16 -0.04 2.02 2.18 1hicA16 GLN 24 HG2 0.02 0.02 0.07 -0.04 2.40 2.46 1hicA16 GLN 24 HG3 0.01 -0.05 0.09 -0.04 2.39 2.39 1hicA16 GLN 24 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1hicA16 GLN 24 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1hicA16 GLY 25 H 0.01 0.17 0.20 -0.55 8.43 8.26 1hicA16 GLY 25 HA2 0.01 -0.03 0.41 -0.51 4.01 3.88 1hicA16 GLY 25 HA3 0.00 0.13 0.63 -0.51 4.01 4.26 1hicA16 ASN 26 H 0.01 0.43 -0.24 -0.55 8.53 8.18 1hicA16 ASN 26 HA 0.00 0.09 0.70 -0.75 4.76 4.81 1hicA16 ASN 26 HB2 -0.00 0.04 -0.27 -0.04 2.88 2.61 1hicA16 ASN 26 HB3 -0.00 0.03 -0.27 -0.04 2.79 2.51 1hicA16 ASN 26 HD21 -0.01 -0.04 -0.16 -0.04 7.03 6.78 1hicA16 ASN 26 HD22 -0.01 -0.03 -0.14 -0.04 7.74 7.53 1hicA16 LYS 27 H 0.00 0.79 0.20 -0.55 8.42 8.85 1hicA16 LYS 27 HA 0.01 0.15 0.34 -0.75 4.32 4.07 1hicA16 LYS 27 HB2 0.01 -0.01 -0.42 -0.04 1.87 1.41 1hicA16 LYS 27 HB3 0.01 0.13 -0.54 -0.04 1.79 1.35 1hicA16 LYS 27 HG2 0.01 -0.11 -0.23 -0.04 1.46 1.09 1hicA16 LYS 27 HG3 0.01 -0.15 -0.23 -0.04 1.46 1.05 1hicA16 LYS 27 HD2 0.00 -0.12 -0.09 -0.04 1.69 1.45 1hicA16 LYS 27 HD3 0.01 0.17 -0.01 -0.04 1.68 1.81 1hicA16 LYS 27 HE2 0.00 -0.13 -0.45 -0.04 2.99 2.37 1hicA16 LYS 27 HE3 0.00 -0.16 -0.24 -0.04 2.99 2.55 1hicA16 CYS 28 H 0.01 0.79 0.22 -0.55 8.50 8.97 1hicA16 CYS 28 HA 0.00 0.21 0.85 -0.75 4.58 4.88 1hicA16 CYS 28 HB2 0.01 -0.02 -0.04 -0.04 2.97 2.88 1hicA16 CYS 28 HB3 0.01 0.01 0.10 -0.04 2.97 3.05 1hicA16 ILE 29 H 0.00 0.75 0.36 -0.55 8.25 8.81 1hicA16 ILE 29 HA 0.01 -0.03 0.95 -0.75 4.18 4.35 1hicA16 ILE 29 HB 0.00 -0.01 0.22 -0.04 1.89 2.06 1hicA16 ILE 29 HG12 0.00 0.04 -0.06 -0.04 1.49 1.43 1hicA16 ILE 29 HG13 0.00 0.01 -0.01 -0.04 1.21 1.18 1hicA16 ILE 29 HG23 0.00 0.07 0.00 -0.04 0.93 0.97 1hicA16 ILE 29 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.72 1hicA16 LEU 30 H 0.01 0.10 0.03 -0.55 8.37 7.96 1hicA16 LEU 30 HA 0.01 0.00 0.46 -0.75 4.35 4.06 1hicA16 LEU 30 HB2 0.01 -0.09 -0.02 -0.04 1.64 1.49 1hicA16 LEU 30 HB3 0.01 0.04 -0.02 -0.04 1.64 1.62 1hicA16 LEU 30 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 1hicA16 LEU 30 HD13 0.01 -0.02 -0.48 -0.04 0.93 0.40 1hicA16 LEU 30 HD23 0.01 0.06 -0.31 -0.04 0.89 0.60 1hicA16 GLY 31 H 0.00 0.23 -0.01 -0.55 8.43 8.11 1hicA16 GLY 31 HA2 0.00 0.20 -0.11 -0.51 4.01 3.59 1hicA16 GLY 31 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 1hicA16 SER 32 H 0.00 0.03 -0.15 -0.55 8.46 7.80 1hicA16 SER 32 HA 0.00 0.06 0.37 -0.75 4.49 4.16 1hicA16 SER 32 HB2 0.00 0.22 -0.04 -0.04 3.95 4.09 1hicA16 SER 32 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1hicA16 ASP 33 H 0.00 0.22 0.10 -0.55 8.40 8.17 1hicA16 ASP 33 HA 0.00 0.06 0.34 -0.75 4.63 4.27 1hicA16 ASP 33 HB2 0.00 0.12 -0.16 -0.04 2.71 2.63 1hicA16 ASP 33 HB3 0.00 0.04 0.15 -0.04 2.70 2.85 1hicA16 GLY 34 H 0.00 0.02 -0.12 -0.55 8.43 7.79 1hicA16 GLY 34 HA2 0.00 0.02 0.28 -0.51 4.01 3.80 1hicA16 GLY 34 HA3 0.00 0.15 0.66 -0.51 4.01 4.31 1hicA16 GLU 35 H 0.00 0.22 -0.36 -0.55 8.60 7.92 1hicA16 GLU 35 HA 0.00 0.13 0.56 -0.75 4.29 4.22 1hicA16 GLU 35 HB2 0.00 0.07 0.08 -0.04 2.09 2.19 1hicA16 GLU 35 HB3 0.00 0.11 0.04 -0.04 1.99 2.10 1hicA16 GLU 35 HG2 0.00 -0.00 0.00 -0.04 2.34 2.30 1hicA16 GLU 35 HG3 0.00 -0.05 0.04 -0.04 2.34 2.29 1hicA16 LYS 36 H 0.00 0.10 0.11 -0.55 8.42 8.08 1hicA16 LYS 36 HA 0.00 0.12 0.61 -0.75 4.32 4.30 1hicA16 LYS 36 HB2 -0.00 0.05 -0.00 -0.04 1.87 1.87 1hicA16 LYS 36 HB3 0.00 -0.02 0.17 -0.04 1.79 1.89 1hicA16 LYS 36 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 1hicA16 LYS 36 HG3 0.00 0.04 -0.03 -0.04 1.46 1.43 1hicA16 LYS 36 HD2 -0.00 -0.04 0.06 -0.04 1.69 1.67 1hicA16 LYS 36 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 1hicA16 LYS 36 HE2 0.00 0.04 0.03 -0.04 2.99 3.01 1hicA16 LYS 36 HE3 -0.00 0.00 0.02 -0.04 2.99 2.96 1hicA16 ASN 37 H 0.00 0.13 0.16 -0.55 8.53 8.28 1hicA16 ASN 37 HA 0.00 0.16 0.79 -0.75 4.76 4.96 1hicA16 ASN 37 HB2 0.00 0.06 0.22 -0.04 2.88 3.13 1hicA16 ASN 37 HB3 0.00 -0.06 -0.06 -0.04 2.79 2.64 1hicA16 ASN 37 HD21 0.01 0.03 0.08 -0.04 7.03 7.11 1hicA16 ASN 37 HD22 0.01 0.05 0.01 -0.04 7.74 7.76 1hicA16 GLN 38 H 0.00 0.47 0.26 -0.55 8.47 8.66 1hicA16 GLN 38 HA -0.00 0.08 0.62 -0.75 4.36 4.30 1hicA16 GLN 38 HB2 0.00 -0.02 0.16 -0.04 2.15 2.25 1hicA16 GLN 38 HB3 -0.00 0.01 -0.04 -0.04 2.02 1.95 1hicA16 GLN 38 HG2 0.00 0.15 -0.26 -0.04 2.40 2.25 1hicA16 GLN 38 HG3 0.00 0.01 -0.05 -0.04 2.39 2.31 1hicA16 GLN 38 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.89 1hicA16 GLN 38 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1hicA16 CYS 39 H -0.00 0.18 0.05 -0.55 8.50 8.18 1hicA16 CYS 39 HA -0.00 0.26 0.87 -0.75 4.58 4.95 1hicA16 CYS 39 HB2 -0.01 -0.07 -0.06 -0.04 2.97 2.80 1hicA16 CYS 39 HB3 -0.01 -0.02 0.12 -0.04 2.97 3.02 1hicA16 VAL 40 H 0.00 0.75 0.31 -0.55 8.24 8.76 1hicA16 VAL 40 HA -0.00 0.09 0.81 -0.75 4.13 4.27 1hicA16 VAL 40 HB 0.00 0.03 0.06 -0.04 2.12 2.18 1hicA16 VAL 40 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 1hicA16 VAL 40 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 1hicA16 THR 41 H -0.00 0.07 0.15 -0.55 8.28 7.95 1hicA16 THR 41 HA 0.00 0.07 0.37 -0.75 4.39 4.08 1hicA16 THR 41 HB -0.00 0.02 0.05 -0.04 4.32 4.35 1hicA16 THR 41 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.22 1hicA16 GLY 42 H 0.00 0.50 0.38 -0.55 8.43 8.77 1hicA16 GLY 42 HA2 0.00 -0.06 0.35 -0.51 4.01 3.79 1hicA16 GLY 42 HA3 0.00 0.08 0.41 -0.51 4.01 3.99 1hicA16 GLU 43 H 0.00 0.47 0.06 -0.55 8.60 8.59 1hicA16 GLU 43 HA 0.01 -0.14 0.23 -0.75 4.29 3.63 1hicA16 GLU 43 HB2 0.00 -0.08 -0.30 -0.04 2.09 1.68 1hicA16 GLU 43 HB3 0.01 0.13 -0.03 -0.04 1.99 2.05 1hicA16 GLU 43 HG2 0.01 0.06 0.03 -0.04 2.34 2.39 1hicA16 GLU 43 HG3 0.01 -0.08 0.11 -0.04 2.34 2.34 1hicA16 GLY 44 H 0.01 0.20 0.14 -0.55 8.43 8.23 1hicA16 GLY 44 HA2 0.01 0.17 0.55 -0.51 4.01 4.23 1hicA16 GLY 44 HA3 0.01 0.09 0.03 -0.51 4.01 3.63 1hicA16 THR 45 H 0.01 0.67 0.36 -0.55 8.28 8.78 1hicA16 THR 45 HA 0.01 0.11 0.69 -0.75 4.39 4.45 1hicA16 THR 45 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 1hicA16 THR 45 HG23 0.02 0.06 -0.13 -0.04 1.22 1.13 1hicA16 PRO 46 HA 0.02 0.10 0.55 -0.51 4.44 4.60 1hicA16 PRO 46 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 1hicA16 PRO 46 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1hicA16 PRO 46 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1hicA16 PRO 46 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 1hicA16 PRO 46 HD2 0.01 0.08 0.26 -0.04 3.68 3.99 1hicA16 PRO 46 HD3 0.01 0.15 0.23 -0.04 3.65 4.00 1hicA16 LYS 47 H 0.02 0.24 0.15 -0.55 8.42 8.28 1hicA16 LYS 47 HA 0.03 0.16 0.78 -0.75 4.32 4.53 1hicA16 LYS 47 HB2 0.03 -0.03 0.06 -0.04 1.87 1.90 1hicA16 LYS 47 HB3 0.03 0.06 0.18 -0.04 1.79 2.01 1hicA16 LYS 47 HG2 0.03 0.15 -0.03 -0.04 1.46 1.57 1hicA16 LYS 47 HG3 0.03 -0.25 0.07 -0.04 1.46 1.27 1hicA16 LYS 47 HD2 0.03 0.06 0.01 -0.04 1.69 1.75 1hicA16 LYS 47 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 1hicA16 LYS 47 HE2 0.01 -0.10 -0.12 -0.04 2.99 2.74 1hicA16 LYS 47 HE3 0.01 0.34 -0.31 -0.04 2.99 2.99 1hicA16 PRO 48 HA -0.05 0.01 0.47 -0.51 4.44 4.37 1hicA16 PRO 48 HB2 -0.14 0.14 0.01 -0.04 2.28 2.25 1hicA16 PRO 48 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.95 1hicA16 PRO 48 HG2 -0.02 0.05 0.08 -0.04 2.03 2.09 1hicA16 PRO 48 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1hicA16 PRO 48 HD2 0.05 0.04 0.22 -0.04 3.68 3.94 1hicA16 PRO 48 HD3 0.02 0.36 0.20 -0.04 3.65 4.19 1hicA16 GLN 49 H -0.07 0.06 0.21 -0.55 8.47 8.11 1hicA16 GLN 49 HA -0.06 0.13 0.72 -0.75 4.36 4.40 1hicA16 GLN 49 HB2 -0.05 0.02 0.15 -0.04 2.15 2.22 1hicA16 GLN 49 HB3 -0.05 -0.02 0.00 -0.04 2.02 1.90 1hicA16 GLN 49 HG2 -0.03 0.08 0.01 -0.04 2.40 2.42 1hicA16 GLN 49 HG3 -0.04 -0.01 0.03 -0.04 2.39 2.33 1hicA16 GLN 49 HE21 -0.01 0.04 -0.01 -0.04 6.97 6.96 1hicA16 GLN 49 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 1hicA16 SER 50 H -0.06 0.04 0.10 -0.55 8.46 7.99 1hicA16 SER 50 HA -0.03 -0.04 0.33 -0.75 4.49 4.00 1hicA16 SER 50 HB2 -0.09 0.21 0.14 -0.04 3.95 4.17 1hicA16 SER 50 HB3 -0.04 -0.09 0.11 -0.04 3.93 3.87 1hicA16 HIS 51 H 0.02 0.02 0.03 -0.55 8.41 7.93 1hicA16 HIS 51 HA -0.00 0.12 0.10 -0.75 4.63 4.10 1hicA16 HIS 51 HB2 -0.00 -0.05 -0.19 -0.04 3.26 2.99 1hicA16 HIS 51 HB3 -0.00 -0.02 0.04 -0.04 3.20 3.18 1hicA16 HIS 51 HD2 0.00 -0.07 -0.10 -0.04 6.97 6.75 1hicA16 HIS 51 HE1 -0.00 -0.05 0.00 -0.04 7.75 7.66