============================================================================= 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 -5.445 7.774 0.425 -99.200 -91.000 HIS 51 0.900 -4.717 9.372 -13.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hicA15 VAL 1 H -0.04 0.00 0.06 -0.55 8.24 7.71 1hicA15 VAL 1 HA -0.18 -0.08 0.19 -0.75 4.13 3.31 1hicA15 VAL 1 HB -0.59 0.03 -0.12 -0.04 2.12 1.40 1hicA15 VAL 1 HG13 -0.07 -0.00 0.01 -0.04 0.97 0.86 1hicA15 VAL 1 HG23 0.07 -0.01 0.00 -0.04 0.95 0.97 1hicA15 VAL 2 H -0.22 0.14 0.06 -0.55 8.24 7.68 1hicA15 VAL 2 HA -0.07 0.10 0.76 -0.75 4.13 4.17 1hicA15 VAL 2 HB -0.10 -0.02 0.17 -0.04 2.12 2.13 1hicA15 VAL 2 HG13 -0.02 0.01 -0.08 -0.04 0.97 0.84 1hicA15 VAL 2 HG23 -0.05 0.00 0.00 -0.04 0.95 0.86 1hicA15 TYR 3 H 0.06 0.25 0.19 -0.55 8.29 8.24 1hicA15 TYR 3 HA 0.01 0.19 0.72 -0.75 4.56 4.73 1hicA15 TYR 3 HB2 0.01 0.03 -0.06 -0.04 3.06 3.00 1hicA15 TYR 3 HB3 0.01 -0.05 -0.06 -0.04 2.98 2.84 1hicA15 TYR 3 HD2 0.01 0.07 -0.06 -0.04 7.15 7.13 1hicA15 TYR 3 HE2 0.00 0.04 -0.08 -0.04 6.85 6.77 1hicA15 THR 4 H 0.19 0.30 0.22 -0.55 8.28 8.45 1hicA15 THR 4 HA 0.08 0.11 0.65 -0.75 4.39 4.46 1hicA15 THR 4 HB 0.06 0.01 0.08 -0.04 4.32 4.44 1hicA15 THR 4 HG23 0.10 0.00 -0.20 -0.04 1.22 1.09 1hicA15 ASP 5 H 0.03 0.11 0.12 -0.55 8.40 8.11 1hicA15 ASP 5 HA 0.00 0.14 0.43 -0.75 4.63 4.45 1hicA15 ASP 5 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 1hicA15 ASP 5 HB3 0.00 0.16 0.08 -0.04 2.70 2.89 1hicA15 CYS 6 H -0.01 0.41 0.25 -0.55 8.50 8.61 1hicA15 CYS 6 HA -0.00 0.13 0.75 -0.75 4.58 4.71 1hicA15 CYS 6 HB2 -0.01 0.05 0.08 -0.04 2.97 3.04 1hicA15 CYS 6 HB3 -0.01 -0.02 0.01 -0.04 2.97 2.90 1hicA15 THR 7 H -0.00 0.15 0.11 -0.55 8.28 7.99 1hicA15 THR 7 HA -0.01 0.15 0.69 -0.75 4.39 4.46 1hicA15 THR 7 HB -0.01 0.00 0.16 -0.04 4.32 4.42 1hicA15 THR 7 HG23 -0.02 0.03 -0.24 -0.04 1.22 0.96 1hicA15 GLU 8 H -0.01 0.22 0.05 -0.55 8.60 8.32 1hicA15 GLU 8 HA -0.01 0.08 0.33 -0.75 4.29 3.94 1hicA15 GLU 8 HB2 -0.00 0.04 0.14 -0.04 2.09 2.22 1hicA15 GLU 8 HB3 -0.00 0.18 0.10 -0.04 1.99 2.22 1hicA15 GLU 8 HG2 -0.00 -0.01 -0.19 -0.04 2.34 2.10 1hicA15 GLU 8 HG3 -0.00 -0.10 -0.18 -0.04 2.34 2.02 1hicA15 SER 9 H -0.00 0.18 0.16 -0.55 8.46 8.25 1hicA15 SER 9 HA -0.01 0.13 0.85 -0.75 4.49 4.70 1hicA15 SER 9 HB2 -0.00 0.05 0.16 -0.04 3.95 4.11 1hicA15 SER 9 HB3 -0.01 0.08 0.04 -0.04 3.93 4.00 1hicA15 GLY 10 H -0.01 0.64 0.39 -0.55 8.43 8.91 1hicA15 GLY 10 HA2 -0.01 0.00 0.24 -0.51 4.01 3.74 1hicA15 GLY 10 HA3 -0.00 0.13 0.62 -0.51 4.01 4.24 1hicA15 GLN 11 H -0.01 0.22 0.22 -0.55 8.47 8.36 1hicA15 GLN 11 HA -0.00 0.20 0.90 -0.75 4.36 4.70 1hicA15 GLN 11 HB2 -0.00 0.02 -0.31 -0.04 2.15 1.81 1hicA15 GLN 11 HB3 -0.01 -0.06 -0.04 -0.04 2.02 1.87 1hicA15 GLN 11 HG2 0.00 0.29 -0.01 -0.04 2.40 2.64 1hicA15 GLN 11 HG3 0.00 -0.02 -0.15 -0.04 2.39 2.18 1hicA15 GLN 11 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 1hicA15 GLN 11 HE22 0.01 -0.00 0.02 -0.04 7.69 7.67 1hicA15 ASN 12 H -0.00 0.68 0.18 -0.55 8.53 8.84 1hicA15 ASN 12 HA -0.03 0.07 0.82 -0.75 4.76 4.87 1hicA15 ASN 12 HB2 -0.02 0.11 0.02 -0.04 2.88 2.95 1hicA15 ASN 12 HB3 -0.01 -0.05 -0.17 -0.04 2.79 2.52 1hicA15 ASN 12 HD21 -0.00 -0.14 0.04 -0.04 7.03 6.88 1hicA15 ASN 12 HD22 0.00 0.04 -0.06 -0.04 7.74 7.68 1hicA15 LEU 13 H -0.05 0.63 0.14 -0.55 8.37 8.55 1hicA15 LEU 13 HA -0.09 -0.01 0.23 -0.75 4.35 3.72 1hicA15 LEU 13 HB2 0.02 -0.04 -0.54 -0.04 1.64 1.04 1hicA15 LEU 13 HB3 0.08 0.04 0.20 -0.04 1.64 1.92 1hicA15 LEU 13 HG 0.07 0.03 -0.01 -0.04 1.64 1.68 1hicA15 LEU 13 HD13 0.21 0.00 0.00 -0.04 0.93 1.10 1hicA15 LEU 13 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 1hicA15 CYS 14 H -0.13 0.13 -0.11 -0.55 8.50 7.84 1hicA15 CYS 14 HA -0.03 0.16 0.67 -0.75 4.58 4.63 1hicA15 CYS 14 HB2 -0.00 0.14 -0.21 -0.04 2.97 2.86 1hicA15 CYS 14 HB3 0.01 0.09 -0.30 -0.04 2.97 2.72 1hicA15 LEU 15 H -0.02 0.74 0.09 -0.55 8.37 8.63 1hicA15 LEU 15 HA -0.09 0.13 0.31 -0.75 4.35 3.94 1hicA15 LEU 15 HB2 0.00 -0.11 -0.28 -0.04 1.64 1.21 1hicA15 LEU 15 HB3 -0.01 0.31 -0.17 -0.04 1.64 1.73 1hicA15 LEU 15 HG 0.04 -0.02 -0.27 -0.04 1.64 1.35 1hicA15 LEU 15 HD13 0.07 -0.00 -0.28 -0.04 0.93 0.68 1hicA15 LEU 15 HD23 -0.07 -0.02 -0.52 -0.04 0.89 0.25 1hicA15 CYS 16 H -0.05 0.44 0.05 -0.55 8.50 8.40 1hicA15 CYS 16 HA -0.02 0.13 0.79 -0.75 4.58 4.72 1hicA15 CYS 16 HB2 -0.04 0.06 -0.14 -0.04 2.97 2.81 1hicA15 CYS 16 HB3 -0.04 -0.04 0.09 -0.04 2.97 2.95 1hicA15 GLU 17 H -0.03 0.22 0.08 -0.55 8.60 8.32 1hicA15 GLU 17 HA -0.01 0.13 0.74 -0.75 4.29 4.39 1hicA15 GLU 17 HB2 -0.02 0.00 0.15 -0.04 2.09 2.18 1hicA15 GLU 17 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 1hicA15 GLU 17 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1hicA15 GLU 17 HG3 -0.01 0.08 -0.00 -0.04 2.34 2.36 1hicA15 GLY 18 H -0.01 0.27 0.07 -0.55 8.43 8.21 1hicA15 GLY 18 HA2 -0.00 0.08 0.30 -0.51 4.01 3.87 1hicA15 GLY 18 HA3 -0.00 0.02 0.38 -0.51 4.01 3.90 1hicA15 SER 19 H 0.00 0.14 0.14 -0.55 8.46 8.20 1hicA15 SER 19 HA 0.01 0.12 0.43 -0.75 4.49 4.29 1hicA15 SER 19 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1hicA15 SER 19 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 1hicA15 ASN 20 H -0.02 0.47 -0.48 -0.55 8.53 7.95 1hicA15 ASN 20 HA -0.03 0.08 0.67 -0.75 4.76 4.73 1hicA15 ASN 20 HB2 -0.03 0.01 0.12 -0.04 2.88 2.94 1hicA15 ASN 20 HB3 -0.03 0.03 0.02 -0.04 2.79 2.77 1hicA15 ASN 20 HD21 -0.01 0.52 0.12 -0.04 7.03 7.62 1hicA15 ASN 20 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.64 1hicA15 VAL 21 H -0.11 0.16 0.08 -0.55 8.24 7.82 1hicA15 VAL 21 HA -0.24 0.15 0.27 -0.75 4.13 3.55 1hicA15 VAL 21 HB -0.75 0.06 -0.14 -0.04 2.12 1.24 1hicA15 VAL 21 HG13 -0.20 -0.00 -0.07 -0.04 0.97 0.65 1hicA15 VAL 21 HG23 -0.79 -0.00 -0.39 -0.04 0.95 -0.27 1hicA15 CYS 22 H -0.14 0.75 0.19 -0.55 8.50 8.74 1hicA15 CYS 22 HA -0.06 0.09 0.64 -0.75 4.58 4.50 1hicA15 CYS 22 HB2 -0.06 -0.03 0.06 -0.04 2.97 2.90 1hicA15 CYS 22 HB3 -0.06 -0.09 0.16 -0.04 2.97 2.94 1hicA15 GLY 23 H -0.06 0.35 0.09 -0.55 8.43 8.26 1hicA15 GLY 23 HA2 -0.05 -0.01 0.27 -0.51 4.01 3.71 1hicA15 GLY 23 HA3 -0.03 0.10 0.26 -0.51 4.01 3.83 1hicA15 GLN 24 H -0.01 0.09 0.14 -0.55 8.47 8.15 1hicA15 GLN 24 HA -0.01 0.09 0.54 -0.75 4.36 4.23 1hicA15 GLN 24 HB2 0.01 0.01 0.10 -0.04 2.15 2.22 1hicA15 GLN 24 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1hicA15 GLN 24 HG2 0.01 0.05 0.06 -0.04 2.40 2.48 1hicA15 GLN 24 HG3 0.02 -0.05 0.11 -0.04 2.39 2.42 1hicA15 GLN 24 HE21 0.04 -0.02 0.02 -0.04 6.97 6.96 1hicA15 GLN 24 HE22 0.02 0.02 0.01 -0.04 7.69 7.71 1hicA15 GLY 25 H -0.00 0.19 0.21 -0.55 8.43 8.28 1hicA15 GLY 25 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 1hicA15 GLY 25 HA3 -0.00 0.16 0.68 -0.51 4.01 4.34 1hicA15 ASN 26 H -0.01 0.34 -0.07 -0.55 8.53 8.24 1hicA15 ASN 26 HA -0.01 0.04 0.92 -0.75 4.76 4.96 1hicA15 ASN 26 HB2 -0.02 0.12 -0.19 -0.04 2.88 2.75 1hicA15 ASN 26 HB3 -0.02 0.05 -0.17 -0.04 2.79 2.60 1hicA15 ASN 26 HD21 -0.01 0.00 -0.31 -0.04 7.03 6.67 1hicA15 ASN 26 HD22 -0.01 0.00 -0.18 -0.04 7.74 7.51 1hicA15 LYS 27 H -0.01 0.90 0.29 -0.55 8.42 9.05 1hicA15 LYS 27 HA -0.02 0.22 0.34 -0.75 4.32 4.11 1hicA15 LYS 27 HB2 -0.01 0.00 -0.30 -0.04 1.87 1.53 1hicA15 LYS 27 HB3 -0.01 -0.07 -0.48 -0.04 1.79 1.19 1hicA15 LYS 27 HG2 -0.01 0.04 -0.19 -0.04 1.46 1.26 1hicA15 LYS 27 HG3 -0.01 -0.06 -0.36 -0.04 1.46 0.99 1hicA15 LYS 27 HD2 -0.01 0.03 -0.16 -0.04 1.69 1.51 1hicA15 LYS 27 HD3 -0.01 0.01 -0.31 -0.04 1.68 1.33 1hicA15 LYS 27 HE2 -0.01 0.10 -0.11 -0.04 2.99 2.93 1hicA15 LYS 27 HE3 -0.01 -0.07 -0.15 -0.04 2.99 2.73 1hicA15 CYS 28 H -0.02 0.77 0.37 -0.55 8.50 9.08 1hicA15 CYS 28 HA -0.02 0.15 0.74 -0.75 4.58 4.70 1hicA15 CYS 28 HB2 -0.03 -0.02 0.02 -0.04 2.97 2.91 1hicA15 CYS 28 HB3 -0.02 0.02 0.14 -0.04 2.97 3.08 1hicA15 ILE 29 H -0.01 0.78 0.34 -0.55 8.25 8.81 1hicA15 ILE 29 HA -0.01 -0.03 0.93 -0.75 4.18 4.32 1hicA15 ILE 29 HB -0.01 0.04 0.14 -0.04 1.89 2.02 1hicA15 ILE 29 HG12 -0.01 -0.07 -0.07 -0.04 1.49 1.31 1hicA15 ILE 29 HG13 -0.01 0.06 -0.10 -0.04 1.21 1.12 1hicA15 ILE 29 HG23 -0.01 0.03 -0.13 -0.04 0.93 0.79 1hicA15 ILE 29 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 1hicA15 LEU 30 H -0.01 0.11 -0.02 -0.55 8.37 7.91 1hicA15 LEU 30 HA -0.01 0.02 0.61 -0.75 4.35 4.22 1hicA15 LEU 30 HB2 -0.01 -0.10 -0.10 -0.04 1.64 1.39 1hicA15 LEU 30 HB3 -0.01 0.15 -0.11 -0.04 1.64 1.63 1hicA15 LEU 30 HG -0.01 -0.01 -0.25 -0.04 1.64 1.33 1hicA15 LEU 30 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1hicA15 LEU 30 HD23 -0.01 0.06 -0.30 -0.04 0.89 0.61 1hicA15 GLY 31 H -0.01 0.11 -0.14 -0.55 8.43 7.84 1hicA15 GLY 31 HA2 -0.00 0.05 0.20 -0.51 4.01 3.75 1hicA15 GLY 31 HA3 -0.00 0.09 0.08 -0.51 4.01 3.67 1hicA15 SER 32 H -0.00 0.09 0.04 -0.55 8.46 8.03 1hicA15 SER 32 HA -0.00 0.24 0.79 -0.75 4.49 4.76 1hicA15 SER 32 HB2 -0.00 0.12 -0.10 -0.04 3.95 3.92 1hicA15 SER 32 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.97 1hicA15 ASP 33 H -0.00 -0.01 -0.11 -0.55 8.40 7.73 1hicA15 ASP 33 HA -0.00 0.13 0.47 -0.75 4.63 4.47 1hicA15 ASP 33 HB2 -0.00 0.04 0.06 -0.04 2.71 2.76 1hicA15 ASP 33 HB3 -0.00 0.25 -0.18 -0.04 2.70 2.73 1hicA15 GLY 34 H -0.00 0.13 0.08 -0.55 8.43 8.09 1hicA15 GLY 34 HA2 -0.00 0.06 0.30 -0.51 4.01 3.86 1hicA15 GLY 34 HA3 -0.00 0.12 0.41 -0.51 4.01 4.03 1hicA15 GLU 35 H -0.00 -0.20 -0.41 -0.55 8.60 7.45 1hicA15 GLU 35 HA -0.00 0.17 0.63 -0.75 4.29 4.33 1hicA15 GLU 35 HB2 -0.00 -0.15 -0.02 -0.04 2.09 1.87 1hicA15 GLU 35 HB3 -0.00 0.17 0.00 -0.04 1.99 2.12 1hicA15 GLU 35 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 1hicA15 GLU 35 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 1hicA15 LYS 36 H -0.00 0.12 0.14 -0.55 8.42 8.12 1hicA15 LYS 36 HA -0.00 0.14 0.72 -0.75 4.32 4.42 1hicA15 LYS 36 HB2 -0.00 0.08 0.11 -0.04 1.87 2.01 1hicA15 LYS 36 HB3 -0.00 -0.07 0.21 -0.04 1.79 1.89 1hicA15 LYS 36 HG2 -0.00 0.05 -0.11 -0.04 1.46 1.36 1hicA15 LYS 36 HG3 -0.00 -0.00 0.05 -0.04 1.46 1.47 1hicA15 LYS 36 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 1hicA15 LYS 36 HD3 -0.00 -0.01 0.06 -0.04 1.68 1.68 1hicA15 LYS 36 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1hicA15 LYS 36 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.97 1hicA15 ASN 37 H -0.01 0.10 0.18 -0.55 8.53 8.25 1hicA15 ASN 37 HA -0.01 0.09 0.57 -0.75 4.76 4.66 1hicA15 ASN 37 HB2 -0.01 0.00 0.14 -0.04 2.88 2.97 1hicA15 ASN 37 HB3 -0.01 -0.11 -0.07 -0.04 2.79 2.55 1hicA15 ASN 37 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 1hicA15 ASN 37 HD22 -0.01 0.06 0.02 -0.04 7.74 7.78 1hicA15 GLN 38 H -0.01 0.39 0.18 -0.55 8.47 8.48 1hicA15 GLN 38 HA -0.01 0.08 0.58 -0.75 4.36 4.25 1hicA15 GLN 38 HB2 -0.01 0.01 -0.03 -0.04 2.15 2.08 1hicA15 GLN 38 HB3 -0.01 0.10 -0.07 -0.04 2.02 2.01 1hicA15 GLN 38 HG2 -0.01 0.11 -0.11 -0.04 2.40 2.35 1hicA15 GLN 38 HG3 -0.01 -0.08 0.26 -0.04 2.39 2.52 1hicA15 GLN 38 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1hicA15 GLN 38 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.63 1hicA15 CYS 39 H -0.02 0.17 0.05 -0.55 8.50 8.16 1hicA15 CYS 39 HA -0.02 0.20 0.82 -0.75 4.58 4.83 1hicA15 CYS 39 HB2 -0.03 -0.09 0.03 -0.04 2.97 2.84 1hicA15 CYS 39 HB3 -0.02 0.00 0.15 -0.04 2.97 3.06 1hicA15 VAL 40 H -0.01 0.75 0.40 -0.55 8.24 8.83 1hicA15 VAL 40 HA -0.01 0.13 0.84 -0.75 4.13 4.34 1hicA15 VAL 40 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1hicA15 VAL 40 HG13 -0.01 0.04 -0.28 -0.04 0.97 0.68 1hicA15 VAL 40 HG23 -0.01 0.09 -0.06 -0.04 0.95 0.93 1hicA15 THR 41 H -0.01 0.10 0.16 -0.55 8.28 7.98 1hicA15 THR 41 HA -0.01 0.07 0.56 -0.75 4.39 4.26 1hicA15 THR 41 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 1hicA15 THR 41 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.21 1hicA15 GLY 42 H -0.01 0.66 0.30 -0.55 8.43 8.84 1hicA15 GLY 42 HA2 -0.00 0.02 0.25 -0.51 4.01 3.77 1hicA15 GLY 42 HA3 -0.01 0.09 0.36 -0.51 4.01 3.94 1hicA15 GLU 43 H -0.01 -0.03 -0.56 -0.55 8.60 7.46 1hicA15 GLU 43 HA -0.00 -0.05 0.22 -0.75 4.29 3.70 1hicA15 GLU 43 HB2 -0.00 -0.07 -0.21 -0.04 2.09 1.76 1hicA15 GLU 43 HB3 -0.00 0.18 0.21 -0.04 1.99 2.34 1hicA15 GLU 43 HG2 0.00 0.13 -0.01 -0.04 2.34 2.42 1hicA15 GLU 43 HG3 -0.00 -0.25 0.11 -0.04 2.34 2.15 1hicA15 GLY 44 H -0.01 0.43 0.01 -0.55 8.43 8.32 1hicA15 GLY 44 HA2 -0.00 0.20 0.52 -0.51 4.01 4.22 1hicA15 GLY 44 HA3 -0.00 -0.06 0.10 -0.51 4.01 3.54 1hicA15 THR 45 H 0.00 0.27 0.26 -0.55 8.28 8.27 1hicA15 THR 45 HA 0.01 0.15 0.72 -0.75 4.39 4.51 1hicA15 THR 45 HB 0.00 -0.02 0.11 -0.04 4.32 4.37 1hicA15 THR 45 HG23 0.01 0.05 -0.02 -0.04 1.22 1.21 1hicA15 PRO 46 HA 0.02 0.20 0.51 -0.51 4.44 4.66 1hicA15 PRO 46 HB2 0.04 0.12 -0.04 -0.04 2.28 2.36 1hicA15 PRO 46 HB3 0.03 -0.04 -0.00 -0.04 2.02 1.96 1hicA15 PRO 46 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 1hicA15 PRO 46 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 1hicA15 PRO 46 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1hicA15 PRO 46 HD3 0.01 0.16 0.13 -0.04 3.65 3.91 1hicA15 LYS 47 H 0.02 0.25 0.15 -0.55 8.42 8.29 1hicA15 LYS 47 HA 0.01 0.03 0.33 -0.75 4.32 3.93 1hicA15 LYS 47 HB2 0.02 -0.03 0.09 -0.04 1.87 1.92 1hicA15 LYS 47 HB3 0.04 -0.01 0.03 -0.04 1.79 1.80 1hicA15 LYS 47 HG2 0.02 0.17 -0.08 -0.04 1.46 1.52 1hicA15 LYS 47 HG3 0.01 -0.05 0.04 -0.04 1.46 1.43 1hicA15 LYS 47 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 1hicA15 LYS 47 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1hicA15 LYS 47 HE2 0.00 -0.10 0.01 -0.04 2.99 2.86 1hicA15 LYS 47 HE3 -0.00 0.04 0.04 -0.04 2.99 3.03 1hicA15 PRO 48 HA 0.02 0.05 0.46 -0.51 4.44 4.46 1hicA15 PRO 48 HB2 0.01 0.11 0.04 -0.04 2.28 2.40 1hicA15 PRO 48 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1hicA15 PRO 48 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 1hicA15 PRO 48 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 1hicA15 PRO 48 HD2 0.01 0.01 0.18 -0.04 3.68 3.84 1hicA15 PRO 48 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 1hicA15 GLN 49 H 0.02 0.07 0.16 -0.55 8.47 8.16 1hicA15 GLN 49 HA 0.03 0.03 0.43 -0.75 4.36 4.10 1hicA15 GLN 49 HB2 0.02 0.00 0.11 -0.04 2.15 2.24 1hicA15 GLN 49 HB3 0.02 0.00 -0.03 -0.04 2.02 1.98 1hicA15 GLN 49 HG2 0.02 -0.01 0.04 -0.04 2.40 2.41 1hicA15 GLN 49 HG3 0.02 0.04 0.06 -0.04 2.39 2.46 1hicA15 GLN 49 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1hicA15 GLN 49 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 1hicA15 SER 50 H 0.05 0.00 0.02 -0.55 8.46 7.98 1hicA15 SER 50 HA 0.03 0.10 0.46 -0.75 4.49 4.33 1hicA15 SER 50 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.87 1hicA15 SER 50 HB3 0.01 0.19 -0.02 -0.04 3.93 4.07 1hicA15 HIS 51 H 0.11 0.20 0.04 -0.55 8.41 8.21 1hicA15 HIS 51 HA 0.00 0.20 0.52 -0.75 4.63 4.60 1hicA15 HIS 51 HB2 0.01 0.02 0.07 -0.04 3.26 3.32 1hicA15 HIS 51 HB3 0.01 0.03 0.05 -0.04 3.20 3.24 1hicA15 HIS 51 HD2 0.00 0.04 0.00 -0.04 6.97 6.97 1hicA15 HIS 51 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70