============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 1 0.840 15.974 -3.433 -3.393 -99.200 -91.000 PHE 9 1.000 2.244 -5.617 6.353 -99.200 -91.000 TYR 16 0.840 4.354 11.860 -5.638 -99.200 -91.000 TYR 32 0.840 -6.535 4.242 6.932 -99.200 -91.000 PHE 33 1.000 -15.662 5.261 3.628 -99.200 -91.000 TYR 38 0.840 1.058 6.188 5.639 -99.200 -91.000 TYR 44 0.840 -11.570 -3.332 -3.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cixA12 TYR 1 HA -0.00 -0.08 0.18 -0.75 4.56 3.91 1cixA12 TYR 1 HB2 -0.00 -0.07 -0.00 -0.04 3.06 2.95 1cixA12 TYR 1 HB3 -0.00 -0.01 0.05 -0.04 2.98 2.98 1cixA12 TYR 1 HD2 -0.00 -0.02 -0.14 -0.04 7.15 6.94 1cixA12 TYR 1 HE2 -0.00 0.00 0.00 -0.04 6.85 6.81 1cixA12 SER 2 H 0.13 0.07 -0.03 -0.55 8.46 8.08 1cixA12 SER 2 HA 0.11 0.16 0.58 -0.75 4.49 4.58 1cixA12 SER 2 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 1cixA12 SER 2 HB3 -0.01 0.13 -0.19 -0.04 3.93 3.82 1cixA12 ARG 3 H 0.11 0.18 0.08 -0.55 8.46 8.27 1cixA12 ARG 3 HA 0.01 0.21 0.93 -0.75 4.34 4.75 1cixA12 ARG 3 HB2 0.03 -0.05 0.05 -0.04 1.90 1.89 1cixA12 ARG 3 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.75 1cixA12 ARG 3 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.63 1cixA12 ARG 3 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 1cixA12 ARG 3 HD2 0.02 0.25 -0.11 -0.04 3.22 3.34 1cixA12 ARG 3 HD3 0.05 -0.27 -0.45 -0.04 3.22 2.51 1cixA12 CYS 4 H -0.05 0.20 0.13 -0.55 8.50 8.24 1cixA12 CYS 4 HA -0.06 0.18 0.59 -0.75 4.58 4.55 1cixA12 CYS 4 HB2 -0.03 0.03 -0.35 -0.04 2.97 2.58 1cixA12 CYS 4 HB3 -0.07 -0.04 -0.06 -0.04 2.97 2.77 1cixA12 GLN 5 H -0.13 0.33 0.03 -0.55 8.47 8.15 1cixA12 GLN 5 HA -0.65 0.03 0.52 -0.75 4.36 3.51 1cixA12 GLN 5 HB2 -0.15 -0.07 -0.06 -0.04 2.15 1.83 1cixA12 GLN 5 HB3 -0.32 -0.03 0.09 -0.04 2.02 1.72 1cixA12 GLN 5 HG2 -0.10 -0.10 -0.09 -0.04 2.40 2.07 1cixA12 GLN 5 HG3 -0.06 0.22 -0.26 -0.04 2.39 2.25 1cixA12 GLN 5 HE21 0.30 -0.05 0.03 -0.04 6.97 7.21 1cixA12 GLN 5 HE22 0.28 -0.06 0.03 -0.04 7.69 7.90 1cixA12 LEU 6 H -1.82 0.08 0.15 -0.55 8.37 6.22 1cixA12 LEU 6 HA -0.18 0.18 0.78 -0.75 4.35 4.37 1cixA12 LEU 6 HB2 -0.22 0.00 0.09 -0.04 1.64 1.47 1cixA12 LEU 6 HB3 0.02 -0.03 0.14 -0.04 1.64 1.73 1cixA12 LEU 6 HG -0.21 0.07 -0.16 -0.04 1.64 1.30 1cixA12 LEU 6 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1cixA12 LEU 6 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 1cixA12 GLN 7 H 0.03 0.09 0.10 -0.55 8.47 8.14 1cixA12 GLN 7 HA 0.08 0.08 0.34 -0.75 4.36 4.11 1cixA12 GLN 7 HB2 0.03 0.02 0.07 -0.04 2.15 2.24 1cixA12 GLN 7 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 1cixA12 GLN 7 HG2 0.07 0.11 -0.03 -0.04 2.40 2.51 1cixA12 GLN 7 HG3 0.05 -0.13 0.14 -0.04 2.39 2.41 1cixA12 GLN 7 HE21 0.04 0.02 -0.04 -0.04 6.97 6.95 1cixA12 GLN 7 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 1cixA12 GLY 8 H 0.12 0.39 0.32 -0.55 8.43 8.71 1cixA12 GLY 8 HA2 0.10 0.01 0.39 -0.51 4.01 4.00 1cixA12 GLY 8 HA3 0.10 0.01 0.47 -0.51 4.01 4.09 1cixA12 PHE 9 H 0.27 0.12 -0.10 -0.55 8.34 8.09 1cixA12 PHE 9 HA 0.05 0.18 0.77 -0.75 4.62 4.86 1cixA12 PHE 9 HB2 0.03 0.35 0.08 -0.04 3.15 3.57 1cixA12 PHE 9 HB3 0.03 -0.02 0.20 -0.04 3.06 3.23 1cixA12 PHE 9 HD2 0.03 0.13 -0.20 -0.04 7.28 7.19 1cixA12 PHE 9 HE2 0.02 0.02 0.00 -0.04 7.38 7.38 1cixA12 PHE 9 HZ 0.02 0.01 0.03 -0.04 7.32 7.34 1cixA12 ASN 10 H 0.28 0.12 0.18 -0.55 8.53 8.56 1cixA12 ASN 10 HA 0.15 0.27 0.94 -0.75 4.76 5.36 1cixA12 ASN 10 HB2 0.18 -0.03 0.12 -0.04 2.88 3.11 1cixA12 ASN 10 HB3 0.28 0.03 0.04 -0.04 2.79 3.11 1cixA12 ASN 10 HD21 0.13 -0.01 0.00 -0.04 7.03 7.11 1cixA12 ASN 10 HD22 0.09 0.00 -0.01 -0.04 7.74 7.77 1cixA12 CYS 11 H -0.06 0.38 0.24 -0.55 8.50 8.51 1cixA12 CYS 11 HA -0.10 0.22 0.65 -0.75 4.58 4.59 1cixA12 CYS 11 HB2 -0.03 -0.00 -0.57 -0.04 2.97 2.33 1cixA12 CYS 11 HB3 -0.12 -0.11 -0.33 -0.04 2.97 2.36 1cixA12 VAL 12 H -0.18 0.26 0.03 -0.55 8.24 7.81 1cixA12 VAL 12 HA -0.46 0.30 0.99 -0.75 4.13 4.21 1cixA12 VAL 12 HB -0.14 -0.04 0.08 -0.04 2.12 1.98 1cixA12 VAL 12 HG13 -0.17 0.04 0.00 -0.04 0.97 0.80 1cixA12 VAL 12 HG23 -0.39 0.06 -0.32 -0.04 0.95 0.25 1cixA12 VAL 13 H -0.13 0.38 0.02 -0.55 8.24 7.95 1cixA12 VAL 13 HA -0.05 0.10 0.43 -0.75 4.13 3.86 1cixA12 VAL 13 HB -0.03 0.05 0.06 -0.04 2.12 2.15 1cixA12 VAL 13 HG13 -0.08 -0.02 -0.14 -0.04 0.97 0.70 1cixA12 VAL 13 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 1cixA12 ARG 14 H -0.01 0.06 -0.42 -0.55 8.46 7.53 1cixA12 ARG 14 HA 0.18 0.24 0.75 -0.75 4.34 4.76 1cixA12 ARG 14 HB2 0.08 -0.05 0.06 -0.04 1.90 1.95 1cixA12 ARG 14 HB3 0.14 -0.01 0.12 -0.04 1.80 2.01 1cixA12 ARG 14 HG2 0.17 -0.02 0.04 -0.04 1.67 1.83 1cixA12 ARG 14 HG3 0.16 0.08 0.05 -0.04 1.67 1.92 1cixA12 ARG 14 HD2 0.03 0.05 -0.12 -0.04 3.22 3.15 1cixA12 ARG 14 HD3 0.06 -0.06 -0.03 -0.04 3.22 3.15 1cixA12 SER 15 H 0.05 0.33 -0.48 -0.55 8.46 7.81 1cixA12 SER 15 HA -0.10 0.04 0.64 -0.75 4.49 4.32 1cixA12 SER 15 HB2 -0.03 0.22 0.21 -0.04 3.95 4.30 1cixA12 SER 15 HB3 -0.03 0.02 0.02 -0.04 3.93 3.90 1cixA12 TYR 16 H -0.47 0.23 0.04 -0.55 8.29 7.53 1cixA12 TYR 16 HA -0.02 0.10 0.64 -0.75 4.56 4.52 1cixA12 TYR 16 HB2 -0.01 -0.01 0.02 -0.04 3.06 3.01 1cixA12 TYR 16 HB3 -0.02 0.12 -0.19 -0.04 2.98 2.85 1cixA12 TYR 16 HD2 -0.02 -0.07 -0.42 -0.04 7.15 6.60 1cixA12 TYR 16 HE2 -0.01 -0.03 0.05 -0.04 6.85 6.83 1cixA12 GLY 17 H -0.00 0.21 0.11 -0.55 8.43 8.20 1cixA12 GLY 17 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 1cixA12 GLY 17 HA3 -0.04 0.21 0.85 -0.51 4.01 4.52 1cixA12 LEU 18 H -0.10 -0.03 -0.05 -0.55 8.37 7.65 1cixA12 LEU 18 HA -0.08 0.27 0.87 -0.75 4.35 4.66 1cixA12 LEU 18 HB2 -0.14 -0.07 0.02 -0.04 1.64 1.41 1cixA12 LEU 18 HB3 -0.08 -0.15 -0.01 -0.04 1.64 1.36 1cixA12 LEU 18 HG -0.08 0.09 0.05 -0.04 1.64 1.66 1cixA12 LEU 18 HD13 -0.19 0.00 -0.17 -0.04 0.93 0.53 1cixA12 LEU 18 HD23 -0.06 -0.00 -0.01 -0.04 0.89 0.77 1cixA12 PRO 19 HA -0.08 0.15 0.36 -0.51 4.44 4.36 1cixA12 PRO 19 HB2 -0.12 0.01 0.06 -0.04 2.28 2.19 1cixA12 PRO 19 HB3 -0.09 0.05 0.07 -0.04 2.02 2.01 1cixA12 PRO 19 HG2 -0.06 0.02 -0.01 -0.04 2.03 1.94 1cixA12 PRO 19 HG3 -0.05 0.06 0.05 -0.04 2.03 2.05 1cixA12 PRO 19 HD2 -0.06 0.06 0.17 -0.04 3.68 3.81 1cixA12 PRO 19 HD3 -0.06 0.22 0.22 -0.04 3.65 3.99 1cixA12 THR 20 H -0.06 -0.06 -0.70 -0.55 8.28 6.91 1cixA12 THR 20 HA -0.04 -0.02 0.30 -0.75 4.39 3.87 1cixA12 THR 20 HB -0.05 -0.00 -0.00 -0.04 4.32 4.22 1cixA12 THR 20 HG23 -0.02 0.02 -0.20 -0.04 1.22 0.98 1cixA12 ILE 21 H -0.06 0.03 0.22 -0.55 8.25 7.88 1cixA12 ILE 21 HA -0.06 0.10 0.43 -0.75 4.18 3.89 1cixA12 ILE 21 HB -0.04 -0.13 0.13 -0.04 1.89 1.81 1cixA12 ILE 21 HG12 -0.13 0.07 0.15 -0.04 1.49 1.55 1cixA12 ILE 21 HG13 -0.09 -0.10 0.03 -0.04 1.21 1.00 1cixA12 ILE 21 HG23 -0.04 0.06 -0.13 -0.04 0.93 0.79 1cixA12 ILE 21 HD13 -0.15 0.02 0.03 -0.04 0.88 0.73 1cixA12 PRO 22 HA -0.03 0.02 0.43 -0.51 4.44 4.35 1cixA12 PRO 22 HB2 -0.02 0.07 0.09 -0.04 2.28 2.38 1cixA12 PRO 22 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 1cixA12 PRO 22 HG2 -0.01 0.05 0.03 -0.04 2.03 2.06 1cixA12 PRO 22 HG3 -0.02 0.00 0.08 -0.04 2.03 2.05 1cixA12 PRO 22 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 1cixA12 PRO 22 HD3 -0.04 0.35 0.28 -0.04 3.65 4.20 1cixA12 CYS 23 H -0.02 0.04 0.08 -0.55 8.50 8.06 1cixA12 CYS 23 HA -0.07 0.00 0.39 -0.75 4.58 4.15 1cixA12 CYS 23 HB2 -0.01 0.05 -0.02 -0.04 2.97 2.95 1cixA12 CYS 23 HB3 -0.02 0.04 -0.03 -0.04 2.97 2.92 1cixA12 CYS 24 H -0.05 0.19 0.10 -0.55 8.50 8.18 1cixA12 CYS 24 HA -0.02 0.06 0.44 -0.75 4.58 4.31 1cixA12 CYS 24 HB2 -0.03 0.02 -0.01 -0.04 2.97 2.91 1cixA12 CYS 24 HB3 -0.02 -0.03 0.07 -0.04 2.97 2.95 1cixA12 ARG 25 H -0.01 0.08 0.14 -0.55 8.46 8.11 1cixA12 ARG 25 HA -0.00 0.01 0.36 -0.75 4.34 3.95 1cixA12 ARG 25 HB2 0.00 0.03 0.14 -0.04 1.90 2.03 1cixA12 ARG 25 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.84 1cixA12 ARG 25 HG2 0.00 -0.03 -0.05 -0.04 1.67 1.56 1cixA12 ARG 25 HG3 0.00 0.00 0.02 -0.04 1.67 1.66 1cixA12 ARG 25 HD2 0.00 -0.00 -0.15 -0.04 3.22 3.03 1cixA12 ARG 25 HD3 0.00 -0.01 -0.10 -0.04 3.22 3.07 1cixA12 GLY 26 H 0.01 0.11 0.16 -0.55 8.43 8.15 1cixA12 GLY 26 HA2 0.01 -0.04 0.29 -0.51 4.01 3.77 1cixA12 GLY 26 HA3 0.01 0.15 0.70 -0.51 4.01 4.36 1cixA12 LEU 27 H 0.01 0.18 -0.08 -0.55 8.37 7.93 1cixA12 LEU 27 HA 0.03 0.10 1.01 -0.75 4.35 4.73 1cixA12 LEU 27 HB2 -0.00 0.25 -0.08 -0.04 1.64 1.77 1cixA12 LEU 27 HB3 0.01 -0.03 -0.10 -0.04 1.64 1.49 1cixA12 LEU 27 HG 0.01 0.09 -0.31 -0.04 1.64 1.39 1cixA12 LEU 27 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 1cixA12 LEU 27 HD23 0.03 -0.03 -0.45 -0.04 0.89 0.40 1cixA12 THR 28 H 0.07 0.15 0.21 -0.55 8.28 8.16 1cixA12 THR 28 HA 0.02 0.20 0.85 -0.75 4.39 4.70 1cixA12 THR 28 HB 0.07 -0.02 0.03 -0.04 4.32 4.37 1cixA12 THR 28 HG23 -0.00 0.02 0.11 -0.04 1.22 1.31 1cixA12 CYS 29 H -0.00 0.25 0.19 -0.55 8.50 8.39 1cixA12 CYS 29 HA 0.03 0.20 0.80 -0.75 4.58 4.85 1cixA12 CYS 29 HB2 -0.04 0.02 -0.11 -0.04 2.97 2.80 1cixA12 CYS 29 HB3 -0.05 -0.10 -0.22 -0.04 2.97 2.56 1cixA12 ARG 30 H -0.02 0.35 0.04 -0.55 8.46 8.28 1cixA12 ARG 30 HA -0.05 0.08 0.65 -0.75 4.34 4.27 1cixA12 ARG 30 HB2 -0.04 0.00 -0.29 -0.04 1.90 1.53 1cixA12 ARG 30 HB3 0.05 0.01 0.02 -0.04 1.80 1.83 1cixA12 ARG 30 HG2 0.01 0.03 -0.07 -0.04 1.67 1.61 1cixA12 ARG 30 HG3 -0.03 -0.01 0.02 -0.04 1.67 1.60 1cixA12 ARG 30 HD2 -0.15 0.07 0.06 -0.04 3.22 3.16 1cixA12 ARG 30 HD3 -0.23 -0.03 -0.02 -0.04 3.22 2.89 1cixA12 SER 31 H -0.06 0.15 0.03 -0.55 8.46 8.04 1cixA12 SER 31 HA -0.24 -0.05 0.24 -0.75 4.49 3.69 1cixA12 SER 31 HB2 -0.06 0.06 -0.02 -0.04 3.95 3.89 1cixA12 SER 31 HB3 -0.03 0.07 0.03 -0.04 3.93 3.97 1cixA12 TYR 32 H -0.44 0.20 0.24 -0.55 8.29 7.74 1cixA12 TYR 32 HA 0.10 0.07 0.41 -0.75 4.56 4.38 1cixA12 TYR 32 HB2 0.09 -0.07 0.12 -0.04 3.06 3.16 1cixA12 TYR 32 HB3 0.05 0.02 0.10 -0.04 2.98 3.10 1cixA12 TYR 32 HD2 0.06 -0.02 0.07 -0.04 7.15 7.22 1cixA12 TYR 32 HE2 0.08 -0.01 -0.12 -0.04 6.85 6.75 1cixA12 PHE 33 H 0.22 -0.04 -0.52 -0.55 8.34 7.45 1cixA12 PHE 33 HA 0.04 0.07 0.33 -0.75 4.62 4.30 1cixA12 PHE 33 HB2 0.09 0.02 -0.51 -0.04 3.15 2.71 1cixA12 PHE 33 HB3 0.05 -0.07 -0.05 -0.04 3.06 2.95 1cixA12 PHE 33 HD2 0.04 0.06 0.05 -0.04 7.28 7.40 1cixA12 PHE 33 HE2 0.03 -0.03 0.02 -0.04 7.38 7.36 1cixA12 PHE 33 HZ 0.03 -0.03 0.02 -0.04 7.32 7.29 1cixA12 PRO 34 HA 0.03 0.18 0.46 -0.51 4.44 4.60 1cixA12 PRO 34 HB2 0.07 -0.05 0.13 -0.04 2.28 2.38 1cixA12 PRO 34 HB3 0.09 0.10 0.11 -0.04 2.02 2.28 1cixA12 PRO 34 HG2 0.15 -0.05 0.03 -0.04 2.03 2.12 1cixA12 PRO 34 HG3 0.15 0.11 0.04 -0.04 2.03 2.28 1cixA12 PRO 34 HD2 0.26 -0.12 0.08 -0.04 3.68 3.86 1cixA12 PRO 34 HD3 0.32 0.23 0.02 -0.04 3.65 4.17 1cixA12 GLY 35 H 0.03 0.15 0.09 -0.55 8.43 8.15 1cixA12 GLY 35 HA2 -0.00 0.20 0.61 -0.51 4.01 4.31 1cixA12 GLY 35 HA3 0.01 0.01 0.37 -0.51 4.01 3.89 1cixA12 SER 36 H 0.05 0.06 -0.85 -0.55 8.46 7.17 1cixA12 SER 36 HA 0.07 0.06 0.34 -0.75 4.49 4.20 1cixA12 SER 36 HB2 0.13 -0.01 0.08 -0.04 3.95 4.11 1cixA12 SER 36 HB3 0.05 0.08 0.02 -0.04 3.93 4.04 1cixA12 THR 37 H 0.10 0.12 0.18 -0.55 8.28 8.13 1cixA12 THR 37 HA 0.04 0.19 0.66 -0.75 4.39 4.52 1cixA12 THR 37 HB 0.20 0.02 0.03 -0.04 4.32 4.52 1cixA12 THR 37 HG23 0.08 -0.01 0.07 -0.04 1.22 1.33 1cixA12 TYR 38 H 0.13 0.03 -0.11 -0.55 8.29 7.79 1cixA12 TYR 38 HA -0.06 0.29 1.05 -0.75 4.56 5.08 1cixA12 TYR 38 HB2 0.05 -0.11 0.08 -0.04 3.06 3.04 1cixA12 TYR 38 HB3 0.05 0.05 0.01 -0.04 2.98 3.05 1cixA12 TYR 38 HD2 0.04 -0.08 -0.12 -0.04 7.15 6.96 1cixA12 TYR 38 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.76 1cixA12 GLY 39 H -0.28 0.28 -0.03 -0.55 8.43 7.86 1cixA12 GLY 39 HA2 -1.14 0.08 0.86 -0.51 4.01 3.31 1cixA12 GLY 39 HA3 -0.31 0.01 -0.04 -0.51 4.01 3.16 1cixA12 ARG 40 H -0.10 0.51 0.11 -0.55 8.46 8.43 1cixA12 ARG 40 HA 0.12 0.31 0.99 -0.75 4.34 5.00 1cixA12 ARG 40 HB2 0.25 -0.02 0.05 -0.04 1.90 2.14 1cixA12 ARG 40 HB3 0.14 -0.01 -0.09 -0.04 1.80 1.79 1cixA12 ARG 40 HG2 0.15 0.16 0.01 -0.04 1.67 1.95 1cixA12 ARG 40 HG3 0.35 -0.03 -0.06 -0.04 1.67 1.89 1cixA12 ARG 40 HD2 0.17 -0.04 -0.03 -0.04 3.22 3.29 1cixA12 ARG 40 HD3 0.14 -0.03 -0.03 -0.04 3.22 3.26 1cixA12 CYS 41 H 0.11 0.54 -0.03 -0.55 8.50 8.58 1cixA12 CYS 41 HA 0.05 0.14 0.69 -0.75 4.58 4.71 1cixA12 CYS 41 HB2 0.08 0.06 -0.23 -0.04 2.97 2.84 1cixA12 CYS 41 HB3 0.13 -0.11 0.01 -0.04 2.97 2.97 1cixA12 GLN 42 H 0.08 0.48 0.25 -0.55 8.47 8.74 1cixA12 GLN 42 HA 0.07 0.05 0.82 -0.75 4.36 4.54 1cixA12 GLN 42 HB2 0.13 0.09 -0.22 -0.04 2.15 2.10 1cixA12 GLN 42 HB3 0.11 -0.03 -0.07 -0.04 2.02 1.99 1cixA12 GLN 42 HG2 0.04 -0.10 0.14 -0.04 2.40 2.43 1cixA12 GLN 42 HG3 0.07 0.06 0.01 -0.04 2.39 2.50 1cixA12 GLN 42 HE21 0.13 0.03 -0.10 -0.04 6.97 6.99 1cixA12 GLN 42 HE22 0.10 0.02 -0.05 -0.04 7.69 7.72 1cixA12 ARG 43 H 0.02 0.17 0.08 -0.55 8.46 8.17 1cixA12 ARG 43 HA 0.03 0.26 0.80 -0.75 4.34 4.67 1cixA12 ARG 43 HB2 -0.01 -0.07 0.17 -0.04 1.90 1.96 1cixA12 ARG 43 HB3 -0.03 0.00 0.28 -0.04 1.80 2.02 1cixA12 ARG 43 HG2 -0.00 0.05 0.11 -0.04 1.67 1.79 1cixA12 ARG 43 HG3 0.01 0.09 0.04 -0.04 1.67 1.76 1cixA12 ARG 43 HD2 0.00 -0.07 0.01 -0.04 3.22 3.12 1cixA12 ARG 43 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.20 1cixA12 TYR 44 H 0.15 0.23 -0.63 -0.55 8.29 7.49 1cixA12 TYR 44 HA 0.01 0.16 0.34 -0.75 4.56 4.32 1cixA12 TYR 44 HB2 0.02 -0.04 -0.10 -0.04 3.06 2.89 1cixA12 TYR 44 HB3 0.01 0.02 -0.01 -0.04 2.98 2.96 1cixA12 TYR 44 HD2 0.02 -0.00 -0.05 -0.04 7.15 7.08 1cixA12 TYR 44 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82