============================================================================= 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 -4.966 8.009 -0.420 -99.200 -91.000 HIS 51 0.900 -1.850 15.902 -8.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hicA12 VAL 1 H -0.01 0.00 -0.01 -0.55 8.24 7.67 1hicA12 VAL 1 HA -0.04 -0.08 0.18 -0.75 4.13 3.44 1hicA12 VAL 1 HB -0.17 -0.03 -0.03 -0.04 2.12 1.86 1hicA12 VAL 1 HG13 -0.20 0.04 -0.10 -0.04 0.97 0.67 1hicA12 VAL 1 HG23 -0.03 -0.01 0.02 -0.04 0.95 0.88 1hicA12 VAL 2 H -0.08 0.13 0.09 -0.55 8.24 7.83 1hicA12 VAL 2 HA -0.01 0.08 0.78 -0.75 4.13 4.22 1hicA12 VAL 2 HB -0.06 -0.01 0.13 -0.04 2.12 2.14 1hicA12 VAL 2 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 1hicA12 VAL 2 HG23 -0.01 -0.00 0.00 -0.04 0.95 0.90 1hicA12 TYR 3 H 0.11 0.12 0.16 -0.55 8.29 8.12 1hicA12 TYR 3 HA -0.00 0.19 0.72 -0.75 4.56 4.71 1hicA12 TYR 3 HB2 0.00 -0.00 0.04 -0.04 3.06 3.06 1hicA12 TYR 3 HB3 -0.00 -0.03 -0.01 -0.04 2.98 2.89 1hicA12 TYR 3 HD2 0.00 0.04 -0.05 -0.04 7.15 7.10 1hicA12 TYR 3 HE2 0.01 0.09 -0.11 -0.04 6.85 6.80 1hicA12 THR 4 H 0.21 0.30 0.23 -0.55 8.28 8.47 1hicA12 THR 4 HA 0.05 0.09 0.60 -0.75 4.39 4.38 1hicA12 THR 4 HB 0.02 -0.02 0.11 -0.04 4.32 4.39 1hicA12 THR 4 HG23 -0.00 0.02 -0.24 -0.04 1.22 0.95 1hicA12 ASP 5 H 0.03 0.09 0.11 -0.55 8.40 8.08 1hicA12 ASP 5 HA 0.02 0.19 0.49 -0.75 4.63 4.58 1hicA12 ASP 5 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 1hicA12 ASP 5 HB3 0.01 0.14 0.10 -0.04 2.70 2.91 1hicA12 CYS 6 H 0.01 0.32 0.20 -0.55 8.50 8.48 1hicA12 CYS 6 HA 0.02 0.12 0.82 -0.75 4.58 4.78 1hicA12 CYS 6 HB2 0.01 -0.03 0.04 -0.04 2.97 2.94 1hicA12 CYS 6 HB3 0.01 0.10 -0.01 -0.04 2.97 3.03 1hicA12 THR 7 H 0.01 0.08 0.17 -0.55 8.28 8.00 1hicA12 THR 7 HA 0.01 0.15 0.73 -0.75 4.39 4.52 1hicA12 THR 7 HB 0.00 0.00 0.02 -0.04 4.32 4.30 1hicA12 THR 7 HG23 0.01 0.02 -0.17 -0.04 1.22 1.04 1hicA12 GLU 8 H 0.01 0.03 0.18 -0.55 8.60 8.27 1hicA12 GLU 8 HA 0.00 0.17 0.85 -0.75 4.29 4.57 1hicA12 GLU 8 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 1hicA12 GLU 8 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 1hicA12 GLU 8 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1hicA12 GLU 8 HG3 0.01 -0.07 -0.11 -0.04 2.34 2.14 1hicA12 SER 9 H 0.00 0.16 0.17 -0.55 8.46 8.25 1hicA12 SER 9 HA 0.00 0.11 0.84 -0.75 4.49 4.68 1hicA12 SER 9 HB2 0.00 0.04 0.14 -0.04 3.95 4.09 1hicA12 SER 9 HB3 0.00 0.07 0.01 -0.04 3.93 3.97 1hicA12 GLY 10 H 0.00 0.52 0.30 -0.55 8.43 8.71 1hicA12 GLY 10 HA2 0.00 0.02 0.21 -0.51 4.01 3.73 1hicA12 GLY 10 HA3 0.00 0.12 0.57 -0.51 4.01 4.19 1hicA12 GLN 11 H 0.00 0.26 0.17 -0.55 8.47 8.35 1hicA12 GLN 11 HA 0.01 0.18 0.99 -0.75 4.36 4.78 1hicA12 GLN 11 HB2 0.01 0.02 -0.21 -0.04 2.15 1.92 1hicA12 GLN 11 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 1hicA12 GLN 11 HG2 0.02 0.13 -0.17 -0.04 2.40 2.34 1hicA12 GLN 11 HG3 0.01 -0.02 -0.17 -0.04 2.39 2.17 1hicA12 GLN 11 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 1hicA12 GLN 11 HE22 0.01 0.08 -0.14 -0.04 7.69 7.60 1hicA12 ASN 12 H 0.02 0.79 0.22 -0.55 8.53 9.00 1hicA12 ASN 12 HA -0.00 0.09 0.80 -0.75 4.76 4.89 1hicA12 ASN 12 HB2 -0.00 0.16 0.06 -0.04 2.88 3.06 1hicA12 ASN 12 HB3 0.00 0.03 0.03 -0.04 2.79 2.81 1hicA12 ASN 12 HD21 0.01 -0.15 0.05 -0.04 7.03 6.90 1hicA12 ASN 12 HD22 0.01 0.03 -0.05 -0.04 7.74 7.69 1hicA12 LEU 13 H -0.01 0.74 0.17 -0.55 8.37 8.72 1hicA12 LEU 13 HA -0.03 -0.03 0.21 -0.75 4.35 3.74 1hicA12 LEU 13 HB2 0.08 0.01 -0.14 -0.04 1.64 1.55 1hicA12 LEU 13 HB3 0.22 0.03 0.19 -0.04 1.64 2.03 1hicA12 LEU 13 HG 0.04 -0.03 -0.04 -0.04 1.64 1.57 1hicA12 LEU 13 HD13 0.09 0.01 -0.00 -0.04 0.93 0.98 1hicA12 LEU 13 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 1hicA12 CYS 14 H -0.06 0.14 -0.03 -0.55 8.50 8.01 1hicA12 CYS 14 HA 0.15 0.11 0.47 -0.75 4.58 4.55 1hicA12 CYS 14 HB2 0.05 0.13 -0.27 -0.04 2.97 2.84 1hicA12 CYS 14 HB3 0.07 0.15 -0.26 -0.04 2.97 2.88 1hicA12 LEU 15 H 0.04 0.75 0.11 -0.55 8.37 8.72 1hicA12 LEU 15 HA -0.06 0.12 0.27 -0.75 4.35 3.93 1hicA12 LEU 15 HB2 0.02 -0.10 -0.28 -0.04 1.64 1.24 1hicA12 LEU 15 HB3 -0.01 0.28 -0.16 -0.04 1.64 1.71 1hicA12 LEU 15 HG 0.09 0.01 -0.23 -0.04 1.64 1.46 1hicA12 LEU 15 HD13 0.06 -0.02 -0.26 -0.04 0.93 0.67 1hicA12 LEU 15 HD23 -0.09 -0.01 -0.43 -0.04 0.89 0.32 1hicA12 CYS 16 H -0.03 0.40 0.07 -0.55 8.50 8.39 1hicA12 CYS 16 HA -0.01 0.13 0.80 -0.75 4.58 4.74 1hicA12 CYS 16 HB2 -0.02 0.07 -0.14 -0.04 2.97 2.84 1hicA12 CYS 16 HB3 -0.02 -0.04 0.08 -0.04 2.97 2.95 1hicA12 GLU 17 H -0.02 0.22 0.10 -0.55 8.60 8.35 1hicA12 GLU 17 HA -0.01 0.15 0.79 -0.75 4.29 4.47 1hicA12 GLU 17 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 1hicA12 GLU 17 HB3 -0.01 0.07 0.09 -0.04 1.99 2.09 1hicA12 GLU 17 HG2 -0.02 -0.09 0.07 -0.04 2.34 2.26 1hicA12 GLU 17 HG3 -0.02 0.03 0.15 -0.04 2.34 2.46 1hicA12 GLY 18 H -0.01 0.22 -0.02 -0.55 8.43 8.08 1hicA12 GLY 18 HA2 -0.00 0.08 0.28 -0.51 4.01 3.86 1hicA12 GLY 18 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 1hicA12 SER 19 H -0.01 0.15 0.14 -0.55 8.46 8.19 1hicA12 SER 19 HA -0.00 0.13 0.50 -0.75 4.49 4.37 1hicA12 SER 19 HB2 0.00 -0.01 0.08 -0.04 3.95 3.97 1hicA12 SER 19 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 1hicA12 ASN 20 H -0.03 0.34 -0.39 -0.55 8.53 7.91 1hicA12 ASN 20 HA -0.05 0.06 0.57 -0.75 4.76 4.58 1hicA12 ASN 20 HB2 -0.03 0.05 0.14 -0.04 2.88 3.00 1hicA12 ASN 20 HB3 -0.04 0.04 0.03 -0.04 2.79 2.77 1hicA12 ASN 20 HD21 -0.02 0.00 0.02 -0.04 7.03 6.99 1hicA12 ASN 20 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.66 1hicA12 VAL 21 H -0.14 0.16 0.13 -0.55 8.24 7.84 1hicA12 VAL 21 HA -0.19 0.13 0.24 -0.75 4.13 3.56 1hicA12 VAL 21 HB -0.60 0.06 -0.08 -0.04 2.12 1.45 1hicA12 VAL 21 HG13 -0.29 -0.01 -0.07 -0.04 0.97 0.57 1hicA12 VAL 21 HG23 -0.65 -0.01 -0.32 -0.04 0.95 -0.06 1hicA12 CYS 22 H -0.10 0.77 0.19 -0.55 8.50 8.82 1hicA12 CYS 22 HA -0.05 0.09 0.57 -0.75 4.58 4.44 1hicA12 CYS 22 HB2 -0.03 -0.02 0.06 -0.04 2.97 2.93 1hicA12 CYS 22 HB3 -0.03 -0.08 0.18 -0.04 2.97 2.99 1hicA12 GLY 23 H -0.06 0.40 0.13 -0.55 8.43 8.35 1hicA12 GLY 23 HA2 -0.05 -0.03 0.33 -0.51 4.01 3.74 1hicA12 GLY 23 HA3 -0.04 0.08 0.27 -0.51 4.01 3.82 1hicA12 GLN 24 H -0.01 0.06 0.15 -0.55 8.47 8.12 1hicA12 GLN 24 HA 0.00 0.11 0.37 -0.75 4.36 4.08 1hicA12 GLN 24 HB2 0.01 0.00 0.16 -0.04 2.15 2.28 1hicA12 GLN 24 HB3 0.00 0.02 0.08 -0.04 2.02 2.07 1hicA12 GLN 24 HG2 0.01 0.01 0.03 -0.04 2.40 2.40 1hicA12 GLN 24 HG3 0.01 0.02 0.13 -0.04 2.39 2.50 1hicA12 GLN 24 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1hicA12 GLN 24 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 1hicA12 GLY 25 H 0.00 0.14 0.17 -0.55 8.43 8.19 1hicA12 GLY 25 HA2 -0.00 -0.06 0.33 -0.51 4.01 3.77 1hicA12 GLY 25 HA3 -0.00 0.13 0.58 -0.51 4.01 4.21 1hicA12 ASN 26 H -0.01 0.32 -0.36 -0.55 8.53 7.93 1hicA12 ASN 26 HA -0.01 0.07 0.70 -0.75 4.76 4.77 1hicA12 ASN 26 HB2 -0.02 0.08 -0.24 -0.04 2.88 2.66 1hicA12 ASN 26 HB3 -0.01 0.01 -0.31 -0.04 2.79 2.44 1hicA12 ASN 26 HD21 -0.02 -0.06 -0.15 -0.04 7.03 6.75 1hicA12 ASN 26 HD22 -0.01 -0.04 -0.16 -0.04 7.74 7.48 1hicA12 LYS 27 H -0.01 0.78 0.21 -0.55 8.42 8.85 1hicA12 LYS 27 HA -0.00 0.12 0.42 -0.75 4.32 4.10 1hicA12 LYS 27 HB2 0.00 -0.14 -0.42 -0.04 1.87 1.28 1hicA12 LYS 27 HB3 0.00 0.17 -0.43 -0.04 1.79 1.49 1hicA12 LYS 27 HG2 -0.00 0.02 -0.08 -0.04 1.46 1.36 1hicA12 LYS 27 HG3 -0.00 -0.14 -0.31 -0.04 1.46 0.97 1hicA12 LYS 27 HD2 0.00 -0.06 -0.16 -0.04 1.69 1.43 1hicA12 LYS 27 HD3 0.00 0.17 -0.35 -0.04 1.68 1.45 1hicA12 LYS 27 HE2 -0.00 0.24 -0.25 -0.04 2.99 2.94 1hicA12 LYS 27 HE3 -0.00 -0.12 -0.12 -0.04 2.99 2.71 1hicA12 CYS 28 H -0.00 0.85 0.28 -0.55 8.50 9.08 1hicA12 CYS 28 HA -0.01 0.16 0.65 -0.75 4.58 4.63 1hicA12 CYS 28 HB2 -0.01 -0.03 0.01 -0.04 2.97 2.91 1hicA12 CYS 28 HB3 -0.00 0.07 0.15 -0.04 2.97 3.14 1hicA12 ILE 29 H -0.00 0.75 0.37 -0.55 8.25 8.82 1hicA12 ILE 29 HA 0.00 -0.04 0.95 -0.75 4.18 4.34 1hicA12 ILE 29 HB -0.00 0.05 0.20 -0.04 1.89 2.10 1hicA12 ILE 29 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.46 1hicA12 ILE 29 HG13 -0.00 -0.01 -0.01 -0.04 1.21 1.14 1hicA12 ILE 29 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.67 1hicA12 ILE 29 HD13 -0.00 0.02 -0.28 -0.04 0.88 0.58 1hicA12 LEU 30 H 0.00 0.12 0.01 -0.55 8.37 7.95 1hicA12 LEU 30 HA 0.00 0.02 0.37 -0.75 4.35 3.99 1hicA12 LEU 30 HB2 0.00 -0.09 -0.23 -0.04 1.64 1.28 1hicA12 LEU 30 HB3 0.00 0.04 0.05 -0.04 1.64 1.70 1hicA12 LEU 30 HG 0.00 0.08 -0.61 -0.04 1.64 1.07 1hicA12 LEU 30 HD13 0.00 0.02 -0.07 -0.04 0.93 0.85 1hicA12 LEU 30 HD23 0.00 0.06 -0.44 -0.04 0.89 0.47 1hicA12 GLY 31 H -0.00 0.55 -0.36 -0.55 8.43 8.07 1hicA12 GLY 31 HA2 -0.00 0.08 -0.35 -0.51 4.01 3.24 1hicA12 GLY 31 HA3 -0.00 0.19 0.36 -0.51 4.01 4.06 1hicA12 SER 32 H -0.00 0.12 -0.06 -0.55 8.46 7.97 1hicA12 SER 32 HA -0.00 0.22 0.71 -0.75 4.49 4.66 1hicA12 SER 32 HB2 -0.00 0.01 -0.10 -0.04 3.95 3.82 1hicA12 SER 32 HB3 -0.00 -0.04 0.19 -0.04 3.93 4.04 1hicA12 ASP 33 H 0.00 0.29 -0.21 -0.55 8.40 7.93 1hicA12 ASP 33 HA 0.00 0.07 0.26 -0.75 4.63 4.21 1hicA12 ASP 33 HB2 0.00 0.14 0.00 -0.04 2.71 2.81 1hicA12 ASP 33 HB3 0.00 0.01 0.17 -0.04 2.70 2.83 1hicA12 GLY 34 H -0.00 -0.04 -0.45 -0.55 8.43 7.39 1hicA12 GLY 34 HA2 -0.00 0.06 0.47 -0.51 4.01 4.02 1hicA12 GLY 34 HA3 -0.00 0.08 0.22 -0.51 4.01 3.80 1hicA12 GLU 35 H -0.00 0.19 0.00 -0.55 8.60 8.24 1hicA12 GLU 35 HA -0.00 0.12 0.46 -0.75 4.29 4.12 1hicA12 GLU 35 HB2 -0.00 -0.13 0.10 -0.04 2.09 2.02 1hicA12 GLU 35 HB3 -0.00 0.13 0.13 -0.04 1.99 2.21 1hicA12 GLU 35 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1hicA12 GLU 35 HG3 -0.00 0.03 0.06 -0.04 2.34 2.38 1hicA12 LYS 36 H -0.00 0.11 0.16 -0.55 8.42 8.14 1hicA12 LYS 36 HA -0.00 0.16 0.70 -0.75 4.32 4.42 1hicA12 LYS 36 HB2 -0.00 0.06 0.06 -0.04 1.87 1.95 1hicA12 LYS 36 HB3 -0.00 -0.04 0.17 -0.04 1.79 1.87 1hicA12 LYS 36 HG2 -0.00 0.09 -0.08 -0.04 1.46 1.43 1hicA12 LYS 36 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.44 1hicA12 LYS 36 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 1hicA12 LYS 36 HD3 -0.00 0.02 0.02 -0.04 1.68 1.68 1hicA12 LYS 36 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1hicA12 LYS 36 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1hicA12 ASN 37 H -0.00 0.11 0.14 -0.55 8.53 8.23 1hicA12 ASN 37 HA -0.00 0.17 0.55 -0.75 4.76 4.72 1hicA12 ASN 37 HB2 -0.00 0.03 0.17 -0.04 2.88 3.03 1hicA12 ASN 37 HB3 -0.00 -0.03 0.02 -0.04 2.79 2.74 1hicA12 ASN 37 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.00 1hicA12 ASN 37 HD22 0.00 0.13 0.01 -0.04 7.74 7.85 1hicA12 GLN 38 H -0.00 0.34 0.27 -0.55 8.47 8.53 1hicA12 GLN 38 HA -0.01 0.06 0.60 -0.75 4.36 4.25 1hicA12 GLN 38 HB2 -0.00 -0.00 -0.02 -0.04 2.15 2.08 1hicA12 GLN 38 HB3 -0.00 0.11 -0.04 -0.04 2.02 2.04 1hicA12 GLN 38 HG2 -0.00 0.13 -0.02 -0.04 2.40 2.46 1hicA12 GLN 38 HG3 -0.00 -0.09 0.28 -0.04 2.39 2.53 1hicA12 GLN 38 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1hicA12 GLN 38 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 1hicA12 CYS 39 H -0.01 0.16 0.05 -0.55 8.50 8.15 1hicA12 CYS 39 HA -0.01 0.25 0.71 -0.75 4.58 4.78 1hicA12 CYS 39 HB2 -0.02 -0.07 -0.01 -0.04 2.97 2.83 1hicA12 CYS 39 HB3 -0.02 -0.02 0.15 -0.04 2.97 3.05 1hicA12 VAL 40 H -0.01 0.72 0.38 -0.55 8.24 8.78 1hicA12 VAL 40 HA -0.01 0.09 0.81 -0.75 4.13 4.27 1hicA12 VAL 40 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 1hicA12 VAL 40 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 1hicA12 VAL 40 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 1hicA12 THR 41 H -0.00 0.07 0.16 -0.55 8.28 7.95 1hicA12 THR 41 HA -0.01 0.09 0.45 -0.75 4.39 4.18 1hicA12 THR 41 HB -0.00 0.01 0.02 -0.04 4.32 4.31 1hicA12 THR 41 HG23 -0.00 0.03 0.04 -0.04 1.22 1.24 1hicA12 GLY 42 H -0.00 0.68 0.27 -0.55 8.43 8.83 1hicA12 GLY 42 HA2 -0.00 -0.09 0.37 -0.51 4.01 3.77 1hicA12 GLY 42 HA3 -0.00 0.14 0.58 -0.51 4.01 4.22 1hicA12 GLU 43 H 0.00 0.07 0.08 -0.55 8.60 8.21 1hicA12 GLU 43 HA 0.00 -0.14 0.31 -0.75 4.29 3.71 1hicA12 GLU 43 HB2 0.00 -0.02 0.18 -0.04 2.09 2.20 1hicA12 GLU 43 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 1hicA12 GLU 43 HG2 0.00 0.16 0.04 -0.04 2.34 2.50 1hicA12 GLU 43 HG3 0.00 -0.18 0.13 -0.04 2.34 2.26 1hicA12 GLY 44 H 0.00 0.06 0.08 -0.55 8.43 8.02 1hicA12 GLY 44 HA2 0.00 0.18 0.68 -0.51 4.01 4.36 1hicA12 GLY 44 HA3 0.00 0.02 0.16 -0.51 4.01 3.68 1hicA12 THR 45 H 0.01 0.39 0.31 -0.55 8.28 8.44 1hicA12 THR 45 HA 0.01 0.15 0.70 -0.75 4.39 4.50 1hicA12 THR 45 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 1hicA12 THR 45 HG23 0.01 0.04 -0.07 -0.04 1.22 1.16 1hicA12 PRO 46 HA 0.04 0.13 0.48 -0.51 4.44 4.58 1hicA12 PRO 46 HB2 0.04 0.14 -0.02 -0.04 2.28 2.40 1hicA12 PRO 46 HB3 0.04 -0.05 0.04 -0.04 2.02 2.01 1hicA12 PRO 46 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 1hicA12 PRO 46 HG3 0.02 0.00 0.07 -0.04 2.03 2.08 1hicA12 PRO 46 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1hicA12 PRO 46 HD3 0.02 0.15 0.21 -0.04 3.65 3.99 1hicA12 LYS 47 H 0.05 0.38 0.20 -0.55 8.42 8.50 1hicA12 LYS 47 HA 0.03 0.01 0.43 -0.75 4.32 4.03 1hicA12 LYS 47 HB2 0.07 0.16 0.13 -0.04 1.87 2.18 1hicA12 LYS 47 HB3 0.04 0.03 -0.11 -0.04 1.79 1.72 1hicA12 LYS 47 HG2 0.02 -0.03 0.10 -0.04 1.46 1.51 1hicA12 LYS 47 HG3 0.04 -0.06 0.02 -0.04 1.46 1.41 1hicA12 LYS 47 HD2 0.03 -0.06 0.11 -0.04 1.69 1.73 1hicA12 LYS 47 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1hicA12 LYS 47 HE2 0.01 -0.09 0.05 -0.04 2.99 2.92 1hicA12 LYS 47 HE3 0.01 -0.05 0.00 -0.04 2.99 2.92 1hicA12 PRO 48 HA 0.02 0.02 0.56 -0.51 4.44 4.54 1hicA12 PRO 48 HB2 0.01 0.10 0.04 -0.04 2.28 2.39 1hicA12 PRO 48 HB3 0.01 -0.00 0.14 -0.04 2.02 2.13 1hicA12 PRO 48 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1hicA12 PRO 48 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1hicA12 PRO 48 HD2 0.02 0.02 0.22 -0.04 3.68 3.89 1hicA12 PRO 48 HD3 0.02 0.16 0.20 -0.04 3.65 3.99 1hicA12 GLN 49 H 0.03 0.06 0.18 -0.55 8.47 8.20 1hicA12 GLN 49 HA 0.00 0.11 0.53 -0.75 4.36 4.25 1hicA12 GLN 49 HB2 0.07 0.01 0.13 -0.04 2.15 2.31 1hicA12 GLN 49 HB3 0.18 -0.05 -0.08 -0.04 2.02 2.04 1hicA12 GLN 49 HG2 0.22 -0.03 -0.00 -0.04 2.40 2.55 1hicA12 GLN 49 HG3 0.06 -0.02 0.03 -0.04 2.39 2.41 1hicA12 GLN 49 HE21 0.04 -0.05 0.02 -0.04 6.97 6.93 1hicA12 GLN 49 HE22 0.02 0.03 -0.00 -0.04 7.69 7.70 1hicA12 SER 50 H -0.10 0.17 -0.04 -0.55 8.46 7.95 1hicA12 SER 50 HA -0.01 0.14 0.66 -0.75 4.49 4.53 1hicA12 SER 50 HB2 -0.04 -0.02 0.08 -0.04 3.95 3.93 1hicA12 SER 50 HB3 -0.03 0.10 -0.13 -0.04 3.93 3.84 1hicA12 HIS 51 H 0.09 0.30 -0.09 -0.55 8.41 8.16 1hicA12 HIS 51 HA -0.01 0.21 0.58 -0.75 4.63 4.66 1hicA12 HIS 51 HB2 -0.01 0.01 0.04 -0.04 3.26 3.26 1hicA12 HIS 51 HB3 -0.01 0.03 0.06 -0.04 3.20 3.24 1hicA12 HIS 51 HD2 -0.02 0.01 0.03 -0.04 6.97 6.94 1hicA12 HIS 51 HE1 -0.05 0.02 -0.03 -0.04 7.75 7.65