============================================================================= 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 -6.246 8.014 0.637 -99.200 -91.000 HIS 51 0.900 5.615 13.141 -14.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hicA17 VAL 1 H -0.07 0.00 0.05 -0.55 8.24 7.67 1hicA17 VAL 1 HA -0.14 -0.06 0.14 -0.75 4.13 3.31 1hicA17 VAL 1 HB -0.09 -0.02 0.03 -0.04 2.12 2.00 1hicA17 VAL 1 HG13 -0.19 0.01 -0.15 -0.04 0.97 0.61 1hicA17 VAL 1 HG23 -0.11 0.03 0.04 -0.04 0.95 0.87 1hicA17 VAL 2 H -0.21 0.11 0.08 -0.55 8.24 7.67 1hicA17 VAL 2 HA -0.34 0.09 0.74 -0.75 4.13 3.87 1hicA17 VAL 2 HB -0.11 -0.03 0.16 -0.04 2.12 2.09 1hicA17 VAL 2 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.87 1hicA17 VAL 2 HG23 -0.08 -0.02 -0.00 -0.04 0.95 0.81 1hicA17 TYR 3 H -0.29 0.10 0.12 -0.55 8.29 7.67 1hicA17 TYR 3 HA 0.00 0.15 0.61 -0.75 4.56 4.57 1hicA17 TYR 3 HB2 0.00 -0.07 -0.11 -0.04 3.06 2.84 1hicA17 TYR 3 HB3 0.00 0.14 0.01 -0.04 2.98 3.10 1hicA17 TYR 3 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 1hicA17 TYR 3 HE2 0.00 -0.04 -0.01 -0.04 6.85 6.76 1hicA17 THR 4 H 0.12 0.20 0.18 -0.55 8.28 8.24 1hicA17 THR 4 HA 0.04 0.14 0.72 -0.75 4.39 4.53 1hicA17 THR 4 HB 0.03 0.05 0.11 -0.04 4.32 4.46 1hicA17 THR 4 HG23 0.02 0.01 -0.04 -0.04 1.22 1.16 1hicA17 ASP 5 H 0.03 0.10 0.13 -0.55 8.40 8.11 1hicA17 ASP 5 HA 0.03 0.21 0.53 -0.75 4.63 4.65 1hicA17 ASP 5 HB2 0.02 -0.05 0.07 -0.04 2.71 2.70 1hicA17 ASP 5 HB3 0.02 0.11 0.04 -0.04 2.70 2.82 1hicA17 CYS 6 H 0.01 0.33 0.08 -0.55 8.50 8.37 1hicA17 CYS 6 HA 0.01 0.13 0.47 -0.75 4.58 4.44 1hicA17 CYS 6 HB2 0.00 -0.02 -0.05 -0.04 2.97 2.86 1hicA17 CYS 6 HB3 0.00 -0.03 0.02 -0.04 2.97 2.93 1hicA17 THR 7 H 0.01 0.14 0.16 -0.55 8.28 8.03 1hicA17 THR 7 HA 0.01 0.17 0.77 -0.75 4.39 4.58 1hicA17 THR 7 HB 0.00 -0.01 0.10 -0.04 4.32 4.38 1hicA17 THR 7 HG23 0.01 0.05 -0.26 -0.04 1.22 0.98 1hicA17 GLU 8 H 0.00 0.16 0.10 -0.55 8.60 8.31 1hicA17 GLU 8 HA -0.00 0.13 0.77 -0.75 4.29 4.43 1hicA17 GLU 8 HB2 -0.00 0.06 -0.07 -0.04 2.09 2.03 1hicA17 GLU 8 HB3 -0.00 0.06 0.04 -0.04 1.99 2.05 1hicA17 GLU 8 HG2 0.00 0.15 -0.59 -0.04 2.34 1.86 1hicA17 GLU 8 HG3 0.00 -0.18 -0.07 -0.04 2.34 2.05 1hicA17 SER 9 H -0.00 0.16 0.16 -0.55 8.46 8.24 1hicA17 SER 9 HA -0.00 0.10 0.77 -0.75 4.49 4.61 1hicA17 SER 9 HB2 -0.00 0.03 0.17 -0.04 3.95 4.10 1hicA17 SER 9 HB3 -0.00 0.06 0.05 -0.04 3.93 4.00 1hicA17 GLY 10 H -0.00 0.49 0.27 -0.55 8.43 8.64 1hicA17 GLY 10 HA2 -0.01 0.01 0.24 -0.51 4.01 3.75 1hicA17 GLY 10 HA3 -0.00 0.11 0.58 -0.51 4.01 4.19 1hicA17 GLN 11 H -0.00 0.22 0.05 -0.55 8.47 8.20 1hicA17 GLN 11 HA -0.01 0.19 0.87 -0.75 4.36 4.67 1hicA17 GLN 11 HB2 -0.00 0.04 -0.01 -0.04 2.15 2.13 1hicA17 GLN 11 HB3 -0.00 -0.11 0.04 -0.04 2.02 1.91 1hicA17 GLN 11 HG2 -0.00 0.07 0.11 -0.04 2.40 2.54 1hicA17 GLN 11 HG3 -0.00 0.11 -0.03 -0.04 2.39 2.43 1hicA17 GLN 11 HE21 0.00 0.08 -0.06 -0.04 6.97 6.96 1hicA17 GLN 11 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1hicA17 ASN 12 H -0.01 0.69 0.23 -0.55 8.53 8.90 1hicA17 ASN 12 HA -0.03 0.03 0.59 -0.75 4.76 4.60 1hicA17 ASN 12 HB2 -0.04 0.19 0.06 -0.04 2.88 3.05 1hicA17 ASN 12 HB3 -0.02 0.13 -0.17 -0.04 2.79 2.69 1hicA17 ASN 12 HD21 -0.03 0.06 0.06 -0.04 7.03 7.09 1hicA17 ASN 12 HD22 -0.02 -0.00 -0.05 -0.04 7.74 7.63 1hicA17 LEU 13 H -0.07 0.65 0.15 -0.55 8.37 8.55 1hicA17 LEU 13 HA -0.17 0.01 0.23 -0.75 4.35 3.67 1hicA17 LEU 13 HB2 -0.02 0.01 -0.13 -0.04 1.64 1.46 1hicA17 LEU 13 HB3 -0.01 0.02 0.25 -0.04 1.64 1.87 1hicA17 LEU 13 HG -0.02 0.02 -0.02 -0.04 1.64 1.58 1hicA17 LEU 13 HD13 -0.09 -0.00 0.01 -0.04 0.93 0.81 1hicA17 LEU 13 HD23 -0.07 0.02 -0.05 -0.04 0.89 0.75 1hicA17 CYS 14 H -0.05 0.12 -0.18 -0.55 8.50 7.84 1hicA17 CYS 14 HA 0.07 0.13 0.49 -0.75 4.58 4.52 1hicA17 CYS 14 HB2 0.03 -0.01 -0.44 -0.04 2.97 2.51 1hicA17 CYS 14 HB3 0.04 0.10 -0.10 -0.04 2.97 2.97 1hicA17 LEU 15 H 0.07 0.72 -0.05 -0.55 8.37 8.57 1hicA17 LEU 15 HA 0.04 0.04 0.18 -0.75 4.35 3.85 1hicA17 LEU 15 HB2 0.05 -0.10 -0.18 -0.04 1.64 1.37 1hicA17 LEU 15 HB3 0.05 0.30 -0.16 -0.04 1.64 1.79 1hicA17 LEU 15 HG 0.14 -0.01 -0.49 -0.04 1.64 1.24 1hicA17 LEU 15 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.84 1hicA17 LEU 15 HD23 0.19 -0.05 -0.35 -0.04 0.89 0.64 1hicA17 CYS 16 H 0.00 0.34 0.17 -0.55 8.50 8.47 1hicA17 CYS 16 HA 0.01 0.08 0.65 -0.75 4.58 4.57 1hicA17 CYS 16 HB2 -0.01 0.05 -0.03 -0.04 2.97 2.94 1hicA17 CYS 16 HB3 -0.01 -0.02 0.09 -0.04 2.97 2.99 1hicA17 GLU 17 H 0.00 0.20 0.05 -0.55 8.60 8.31 1hicA17 GLU 17 HA 0.01 0.15 0.78 -0.75 4.29 4.47 1hicA17 GLU 17 HB2 0.00 -0.00 0.07 -0.04 2.09 2.12 1hicA17 GLU 17 HB3 0.00 0.12 0.04 -0.04 1.99 2.11 1hicA17 GLU 17 HG2 -0.00 -0.10 0.06 -0.04 2.34 2.26 1hicA17 GLU 17 HG3 0.00 0.03 0.15 -0.04 2.34 2.48 1hicA17 GLY 18 H 0.01 0.24 0.04 -0.55 8.43 8.17 1hicA17 GLY 18 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 1hicA17 GLY 18 HA3 0.01 0.04 0.49 -0.51 4.01 4.05 1hicA17 SER 19 H 0.02 0.15 0.14 -0.55 8.46 8.23 1hicA17 SER 19 HA 0.05 0.15 0.48 -0.75 4.49 4.42 1hicA17 SER 19 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 1hicA17 SER 19 HB3 0.04 0.02 0.03 -0.04 3.93 3.98 1hicA17 ASN 20 H 0.03 0.21 -0.43 -0.55 8.53 7.78 1hicA17 ASN 20 HA 0.03 0.06 0.59 -0.75 4.76 4.70 1hicA17 ASN 20 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 1hicA17 ASN 20 HB3 0.00 0.03 0.05 -0.04 2.79 2.84 1hicA17 ASN 20 HD21 0.01 0.60 0.22 -0.04 7.03 7.82 1hicA17 ASN 20 HD22 0.01 -0.07 0.05 -0.04 7.74 7.69 1hicA17 VAL 21 H -0.00 0.16 0.11 -0.55 8.24 7.96 1hicA17 VAL 21 HA -0.03 0.06 0.31 -0.75 4.13 3.71 1hicA17 VAL 21 HB -0.22 0.06 -0.10 -0.04 2.12 1.82 1hicA17 VAL 21 HG13 -0.39 -0.00 -0.11 -0.04 0.97 0.43 1hicA17 VAL 21 HG23 -0.36 0.02 -0.36 -0.04 0.95 0.21 1hicA17 CYS 22 H -0.06 0.60 0.13 -0.55 8.50 8.62 1hicA17 CYS 22 HA -0.04 0.09 0.69 -0.75 4.58 4.57 1hicA17 CYS 22 HB2 -0.02 -0.04 0.07 -0.04 2.97 2.93 1hicA17 CYS 22 HB3 -0.04 -0.10 0.17 -0.04 2.97 2.96 1hicA17 GLY 23 H -0.06 0.31 0.13 -0.55 8.43 8.26 1hicA17 GLY 23 HA2 -0.10 -0.02 0.31 -0.51 4.01 3.69 1hicA17 GLY 23 HA3 -0.05 0.08 0.26 -0.51 4.01 3.78 1hicA17 GLN 24 H -0.05 0.07 0.14 -0.55 8.47 8.07 1hicA17 GLN 24 HA -0.03 0.13 0.43 -0.75 4.36 4.13 1hicA17 GLN 24 HB2 -0.04 -0.02 0.16 -0.04 2.15 2.21 1hicA17 GLN 24 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 1hicA17 GLN 24 HG2 -0.02 0.01 0.02 -0.04 2.40 2.38 1hicA17 GLN 24 HG3 -0.02 -0.03 0.13 -0.04 2.39 2.43 1hicA17 GLN 24 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.92 1hicA17 GLN 24 HE22 -0.01 0.02 0.01 -0.04 7.69 7.66 1hicA17 GLY 25 H -0.02 0.15 0.20 -0.55 8.43 8.22 1hicA17 GLY 25 HA2 -0.01 -0.06 0.23 -0.51 4.01 3.66 1hicA17 GLY 25 HA3 -0.01 0.10 0.61 -0.51 4.01 4.20 1hicA17 ASN 26 H -0.02 0.22 -0.14 -0.55 8.53 8.04 1hicA17 ASN 26 HA -0.01 -0.03 0.75 -0.75 4.76 4.71 1hicA17 ASN 26 HB2 -0.03 0.06 -0.18 -0.04 2.88 2.69 1hicA17 ASN 26 HB3 -0.02 0.12 -0.12 -0.04 2.79 2.73 1hicA17 ASN 26 HD21 -0.01 0.05 -0.24 -0.04 7.03 6.79 1hicA17 ASN 26 HD22 -0.01 -0.05 -0.16 -0.04 7.74 7.48 1hicA17 LYS 27 H -0.01 0.79 0.21 -0.55 8.42 8.85 1hicA17 LYS 27 HA -0.01 0.22 0.58 -0.75 4.32 4.35 1hicA17 LYS 27 HB2 -0.01 -0.08 -0.23 -0.04 1.87 1.52 1hicA17 LYS 27 HB3 -0.01 -0.13 -0.23 -0.04 1.79 1.38 1hicA17 LYS 27 HG2 -0.01 0.05 -0.72 -0.04 1.46 0.74 1hicA17 LYS 27 HG3 -0.01 0.10 -0.54 -0.04 1.46 0.97 1hicA17 LYS 27 HD2 -0.01 0.09 -0.11 -0.04 1.69 1.62 1hicA17 LYS 27 HD3 -0.01 0.09 -0.74 -0.04 1.68 0.98 1hicA17 LYS 27 HE2 -0.01 0.04 -0.14 -0.04 2.99 2.85 1hicA17 LYS 27 HE3 -0.01 -0.09 -0.12 -0.04 2.99 2.74 1hicA17 CYS 28 H -0.01 0.76 0.29 -0.55 8.50 8.99 1hicA17 CYS 28 HA -0.01 0.18 0.65 -0.75 4.58 4.65 1hicA17 CYS 28 HB2 -0.01 0.00 -0.03 -0.04 2.97 2.89 1hicA17 CYS 28 HB3 -0.00 -0.01 0.08 -0.04 2.97 3.00 1hicA17 ILE 29 H -0.00 0.81 0.33 -0.55 8.25 8.83 1hicA17 ILE 29 HA -0.00 -0.03 0.94 -0.75 4.18 4.33 1hicA17 ILE 29 HB -0.00 0.07 0.24 -0.04 1.89 2.16 1hicA17 ILE 29 HG12 -0.00 0.02 0.02 -0.04 1.49 1.48 1hicA17 ILE 29 HG13 -0.00 -0.01 0.03 -0.04 1.21 1.18 1hicA17 ILE 29 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.81 1hicA17 ILE 29 HD13 -0.00 0.02 -0.25 -0.04 0.88 0.60 1hicA17 LEU 30 H -0.00 0.09 -0.03 -0.55 8.37 7.88 1hicA17 LEU 30 HA 0.00 0.01 0.41 -0.75 4.35 4.02 1hicA17 LEU 30 HB2 -0.00 -0.11 -0.18 -0.04 1.64 1.31 1hicA17 LEU 30 HB3 0.00 0.14 -0.19 -0.04 1.64 1.55 1hicA17 LEU 30 HG 0.00 -0.02 -0.59 -0.04 1.64 0.98 1hicA17 LEU 30 HD13 0.00 0.05 -0.04 -0.04 0.93 0.90 1hicA17 LEU 30 HD23 0.00 -0.05 -0.42 -0.04 0.89 0.39 1hicA17 GLY 31 H 0.00 0.08 -0.07 -0.55 8.43 7.89 1hicA17 GLY 31 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 1hicA17 GLY 31 HA3 0.00 0.24 0.04 -0.51 4.01 3.78 1hicA17 SER 32 H -0.00 0.13 0.04 -0.55 8.46 8.08 1hicA17 SER 32 HA -0.00 0.19 0.73 -0.75 4.49 4.65 1hicA17 SER 32 HB2 -0.00 0.01 0.06 -0.04 3.95 3.97 1hicA17 SER 32 HB3 -0.00 -0.00 0.19 -0.04 3.93 4.07 1hicA17 ASP 33 H 0.00 0.05 -0.13 -0.55 8.40 7.77 1hicA17 ASP 33 HA 0.00 0.09 0.38 -0.75 4.63 4.35 1hicA17 ASP 33 HB2 -0.00 -0.07 -0.29 -0.04 2.71 2.31 1hicA17 ASP 33 HB3 0.00 0.00 0.18 -0.04 2.70 2.85 1hicA17 GLY 34 H 0.00 0.17 0.07 -0.55 8.43 8.12 1hicA17 GLY 34 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 1hicA17 GLY 34 HA3 0.00 0.10 0.38 -0.51 4.01 3.98 1hicA17 GLU 35 H 0.00 -0.19 -0.81 -0.55 8.60 7.06 1hicA17 GLU 35 HA 0.00 0.12 0.45 -0.75 4.29 4.10 1hicA17 GLU 35 HB2 0.00 -0.28 0.00 -0.04 2.09 1.77 1hicA17 GLU 35 HB3 0.00 0.17 0.03 -0.04 1.99 2.15 1hicA17 GLU 35 HG2 0.00 0.12 -0.06 -0.04 2.34 2.36 1hicA17 GLU 35 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.28 1hicA17 LYS 36 H 0.00 0.11 0.14 -0.55 8.42 8.11 1hicA17 LYS 36 HA 0.00 0.15 0.75 -0.75 4.32 4.48 1hicA17 LYS 36 HB2 0.00 0.02 0.05 -0.04 1.87 1.90 1hicA17 LYS 36 HB3 0.00 -0.00 0.15 -0.04 1.79 1.90 1hicA17 LYS 36 HG2 0.00 0.07 -0.11 -0.04 1.46 1.38 1hicA17 LYS 36 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 1hicA17 LYS 36 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1hicA17 LYS 36 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 1hicA17 LYS 36 HE2 0.00 0.01 0.06 -0.04 2.99 3.02 1hicA17 LYS 36 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1hicA17 ASN 37 H 0.00 0.13 0.16 -0.55 8.53 8.28 1hicA17 ASN 37 HA 0.00 0.10 0.48 -0.75 4.76 4.58 1hicA17 ASN 37 HB2 0.00 0.07 0.24 -0.04 2.88 3.15 1hicA17 ASN 37 HB3 0.00 -0.11 -0.08 -0.04 2.79 2.56 1hicA17 ASN 37 HD21 0.01 0.22 0.25 -0.04 7.03 7.47 1hicA17 ASN 37 HD22 0.01 0.12 0.11 -0.04 7.74 7.93 1hicA17 GLN 38 H -0.00 0.46 0.19 -0.55 8.47 8.57 1hicA17 GLN 38 HA -0.00 0.11 0.78 -0.75 4.36 4.49 1hicA17 GLN 38 HB2 -0.00 -0.02 -0.01 -0.04 2.15 2.08 1hicA17 GLN 38 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.98 1hicA17 GLN 38 HG2 -0.00 0.24 0.05 -0.04 2.40 2.65 1hicA17 GLN 38 HG3 -0.00 -0.01 0.26 -0.04 2.39 2.59 1hicA17 GLN 38 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.93 1hicA17 GLN 38 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 1hicA17 CYS 39 H -0.00 0.18 0.04 -0.55 8.50 8.17 1hicA17 CYS 39 HA -0.01 0.21 0.70 -0.75 4.58 4.73 1hicA17 CYS 39 HB2 -0.01 -0.10 0.03 -0.04 2.97 2.85 1hicA17 CYS 39 HB3 -0.01 -0.01 0.18 -0.04 2.97 3.09 1hicA17 VAL 40 H -0.01 0.67 0.44 -0.55 8.24 8.79 1hicA17 VAL 40 HA -0.01 0.10 0.81 -0.75 4.13 4.28 1hicA17 VAL 40 HB -0.00 -0.08 0.16 -0.04 2.12 2.16 1hicA17 VAL 40 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.84 1hicA17 VAL 40 HG23 -0.01 0.07 0.01 -0.04 0.95 0.98 1hicA17 THR 41 H -0.01 0.04 0.16 -0.55 8.28 7.93 1hicA17 THR 41 HA -0.01 0.13 0.59 -0.75 4.39 4.35 1hicA17 THR 41 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 1hicA17 THR 41 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1hicA17 GLY 42 H -0.01 0.50 0.24 -0.55 8.43 8.61 1hicA17 GLY 42 HA2 -0.01 -0.07 0.30 -0.51 4.01 3.72 1hicA17 GLY 42 HA3 -0.01 0.15 0.58 -0.51 4.01 4.23 1hicA17 GLU 43 H -0.01 0.09 0.03 -0.55 8.60 8.17 1hicA17 GLU 43 HA -0.01 -0.07 0.38 -0.75 4.29 3.84 1hicA17 GLU 43 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 1hicA17 GLU 43 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 1hicA17 GLU 43 HG2 -0.01 0.10 0.01 -0.04 2.34 2.40 1hicA17 GLU 43 HG3 -0.01 -0.15 0.10 -0.04 2.34 2.24 1hicA17 GLY 44 H -0.01 0.15 0.10 -0.55 8.43 8.12 1hicA17 GLY 44 HA2 -0.01 0.18 0.68 -0.51 4.01 4.35 1hicA17 GLY 44 HA3 -0.01 0.05 0.10 -0.51 4.01 3.64 1hicA17 THR 45 H -0.01 0.41 0.28 -0.55 8.28 8.42 1hicA17 THR 45 HA -0.00 0.15 0.72 -0.75 4.39 4.51 1hicA17 THR 45 HB -0.00 -0.01 0.06 -0.04 4.32 4.33 1hicA17 THR 45 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.13 1hicA17 PRO 46 HA -0.01 0.16 0.34 -0.51 4.44 4.42 1hicA17 PRO 46 HB2 0.01 0.09 -0.06 -0.04 2.28 2.28 1hicA17 PRO 46 HB3 -0.00 -0.04 0.02 -0.04 2.02 1.96 1hicA17 PRO 46 HG2 0.01 0.03 0.03 -0.04 2.03 2.05 1hicA17 PRO 46 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1hicA17 PRO 46 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 1hicA17 PRO 46 HD3 -0.00 0.18 0.20 -0.04 3.65 3.99 1hicA17 LYS 47 H 0.01 0.35 0.21 -0.55 8.42 8.44 1hicA17 LYS 47 HA 0.01 0.01 0.34 -0.75 4.32 3.93 1hicA17 LYS 47 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 1hicA17 LYS 47 HB3 0.03 -0.01 0.15 -0.04 1.79 1.92 1hicA17 LYS 47 HG2 0.03 0.03 -0.13 -0.04 1.46 1.35 1hicA17 LYS 47 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 1hicA17 LYS 47 HD2 0.02 -0.11 -0.03 -0.04 1.69 1.52 1hicA17 LYS 47 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 1hicA17 LYS 47 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1hicA17 LYS 47 HE3 0.02 0.04 -0.05 -0.04 2.99 2.96 1hicA17 PRO 48 HA 0.02 0.05 0.44 -0.51 4.44 4.45 1hicA17 PRO 48 HB2 0.01 0.03 0.10 -0.04 2.28 2.38 1hicA17 PRO 48 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1hicA17 PRO 48 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 1hicA17 PRO 48 HG3 0.00 -0.00 0.06 -0.04 2.03 2.05 1hicA17 PRO 48 HD2 0.01 0.00 0.16 -0.04 3.68 3.80 1hicA17 PRO 48 HD3 0.01 0.21 0.16 -0.04 3.65 3.99 1hicA17 GLN 49 H 0.04 0.04 0.14 -0.55 8.47 8.14 1hicA17 GLN 49 HA 0.07 0.10 0.49 -0.75 4.36 4.27 1hicA17 GLN 49 HB2 0.12 -0.02 0.08 -0.04 2.15 2.28 1hicA17 GLN 49 HB3 0.27 -0.02 -0.05 -0.04 2.02 2.18 1hicA17 GLN 49 HG2 0.09 -0.00 0.01 -0.04 2.40 2.45 1hicA17 GLN 49 HG3 0.08 0.04 0.05 -0.04 2.39 2.52 1hicA17 GLN 49 HE21 0.02 0.00 0.00 -0.04 6.97 6.96 1hicA17 GLN 49 HE22 0.03 -0.00 0.00 -0.04 7.69 7.68 1hicA17 SER 50 H 0.12 0.26 0.09 -0.55 8.46 8.40 1hicA17 SER 50 HA -0.10 0.04 0.49 -0.75 4.49 4.17 1hicA17 SER 50 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1hicA17 SER 50 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 1hicA17 HIS 51 H -0.24 0.12 0.00 -0.55 8.41 7.75 1hicA17 HIS 51 HA 0.00 0.14 0.24 -0.75 4.63 4.26 1hicA17 HIS 51 HB2 0.00 0.02 0.06 -0.04 3.26 3.30 1hicA17 HIS 51 HB3 0.00 0.13 0.03 -0.04 3.20 3.32 1hicA17 HIS 51 HD2 0.00 0.02 -0.01 -0.04 6.97 6.93 1hicA17 HIS 51 HE1 0.00 0.01 -0.09 -0.04 7.75 7.63