============================================================================= 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. PHE 7 1.000 -9.818 -5.992 -9.105 -99.200 -91.000 TYR 13 0.840 4.260 -7.003 2.671 -99.200 -91.000 TYR 23 0.840 -11.218 0.804 -2.322 -99.200 -91.000 PHE 31 1.000 7.750 0.337 2.762 -99.200 -91.000 HIS 36 0.900 5.551 7.774 -7.731 -99.200 -91.000 HIS 39 0.900 -0.695 1.776 -4.535 -99.200 -91.000 PHE 44 1.000 17.304 -1.297 0.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zaqA12 GLU 1 HA 0.03 -0.01 0.19 -0.75 4.29 3.74 1zaqA12 GLU 1 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 1zaqA12 GLU 1 HB3 0.02 -0.00 -0.19 -0.04 1.99 1.78 1zaqA12 GLU 1 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 1zaqA12 GLU 1 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1zaqA12 PRO 2 HA 0.14 0.06 0.47 -0.51 4.44 4.60 1zaqA12 PRO 2 HB2 -0.16 -0.00 0.22 -0.04 2.28 2.30 1zaqA12 PRO 2 HB3 -0.11 0.02 0.11 -0.04 2.02 2.00 1zaqA12 PRO 2 HG2 -0.03 0.01 0.11 -0.04 2.03 2.07 1zaqA12 PRO 2 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1zaqA12 PRO 2 HD2 0.01 0.08 0.13 -0.04 3.68 3.85 1zaqA12 PRO 2 HD3 0.04 0.16 0.10 -0.04 3.65 3.91 1zaqA12 VAL 3 H 0.06 0.40 0.16 -0.55 8.24 8.31 1zaqA12 VAL 3 HA -0.04 0.06 0.49 -0.75 4.13 3.89 1zaqA12 VAL 3 HB -0.00 -0.04 0.15 -0.04 2.12 2.18 1zaqA12 VAL 3 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 1zaqA12 VAL 3 HG23 0.01 -0.02 -0.34 -0.04 0.95 0.55 1zaqA12 ASP 4 H 0.05 0.19 0.08 -0.55 8.40 8.18 1zaqA12 ASP 4 HA 0.03 0.22 0.73 -0.75 4.63 4.85 1zaqA12 ASP 4 HB2 0.06 0.00 -0.16 -0.04 2.71 2.57 1zaqA12 ASP 4 HB3 0.05 -0.19 -0.18 -0.04 2.70 2.33 1zaqA12 PRO 5 HA 0.02 0.09 0.38 -0.51 4.44 4.42 1zaqA12 PRO 5 HB2 0.01 0.03 -0.00 -0.04 2.28 2.28 1zaqA12 PRO 5 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 1zaqA12 PRO 5 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 1zaqA12 PRO 5 HG3 0.02 0.08 0.10 -0.04 2.03 2.18 1zaqA12 PRO 5 HD2 0.02 0.19 0.22 -0.04 3.68 4.07 1zaqA12 PRO 5 HD3 0.02 0.20 0.20 -0.04 3.65 4.03 1zaqA12 CYS 6 H 0.02 0.21 -0.25 -0.55 8.50 7.94 1zaqA12 CYS 6 HA -0.00 0.20 0.66 -0.75 4.58 4.68 1zaqA12 CYS 6 HB2 -0.01 0.03 -0.07 -0.04 2.97 2.88 1zaqA12 CYS 6 HB3 -0.05 -0.08 0.06 -0.04 2.97 2.86 1zaqA12 PHE 7 H 0.16 0.65 -0.63 -0.55 8.34 7.96 1zaqA12 PHE 7 HA -0.08 -0.02 0.36 -0.75 4.62 4.13 1zaqA12 PHE 7 HB2 -0.05 -0.12 0.14 -0.04 3.15 3.09 1zaqA12 PHE 7 HB3 -0.05 0.17 0.14 -0.04 3.06 3.27 1zaqA12 PHE 7 HD2 -0.05 -0.02 -0.06 -0.04 7.28 7.12 1zaqA12 PHE 7 HE2 -0.04 0.01 -0.05 -0.04 7.38 7.25 1zaqA12 PHE 7 HZ -0.04 0.00 -0.04 -0.04 7.32 7.20 1zaqA12 ARG 8 H -0.09 0.06 -0.65 -0.55 8.46 7.24 1zaqA12 ARG 8 HA -0.60 0.05 0.29 -0.75 4.34 3.33 1zaqA12 ARG 8 HB2 -0.18 -0.05 -0.02 -0.04 1.90 1.61 1zaqA12 ARG 8 HB3 -0.27 0.03 -0.04 -0.04 1.80 1.48 1zaqA12 ARG 8 HG2 -0.09 0.03 0.03 -0.04 1.67 1.60 1zaqA12 ARG 8 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.63 1zaqA12 ARG 8 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1zaqA12 ARG 8 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1zaqA12 ALA 9 H -0.32 0.35 -0.49 -0.55 8.40 7.39 1zaqA12 ALA 9 HA -0.54 0.16 0.57 -0.75 4.34 3.77 1zaqA12 ALA 9 HB3 -0.41 -0.02 -0.03 -0.04 1.41 0.90 1zaqA12 ASN 10 H -0.27 0.19 -0.06 -0.55 8.53 7.84 1zaqA12 ASN 10 HA -0.13 -0.05 0.32 -0.75 4.76 4.15 1zaqA12 ASN 10 HB2 -0.40 0.09 0.20 -0.04 2.88 2.72 1zaqA12 ASN 10 HB3 -0.24 0.01 0.04 -0.04 2.79 2.56 1zaqA12 ASN 10 HD21 -0.11 0.07 -0.29 -0.04 7.03 6.66 1zaqA12 ASN 10 HD22 -0.09 0.02 -0.15 -0.04 7.74 7.48 1zaqA12 CYS 11 H -0.07 0.07 -0.03 -0.55 8.50 7.92 1zaqA12 CYS 11 HA 0.01 0.27 0.66 -0.75 4.58 4.76 1zaqA12 CYS 11 HB2 -0.02 -0.09 -0.05 -0.04 2.97 2.77 1zaqA12 CYS 11 HB3 0.02 0.06 0.13 -0.04 2.97 3.14 1zaqA12 GLU 12 H 0.06 0.23 0.17 -0.55 8.60 8.52 1zaqA12 GLU 12 HA 0.04 0.02 0.56 -0.75 4.29 4.16 1zaqA12 GLU 12 HB2 0.05 0.06 -0.24 -0.04 2.09 1.91 1zaqA12 GLU 12 HB3 0.02 0.02 0.13 -0.04 1.99 2.13 1zaqA12 GLU 12 HG2 0.00 -0.03 0.13 -0.04 2.34 2.40 1zaqA12 GLU 12 HG3 0.04 -0.02 0.26 -0.04 2.34 2.58 1zaqA12 TYR 13 H 0.07 0.05 0.03 -0.55 8.29 7.89 1zaqA12 TYR 13 HA -0.02 0.04 0.36 -0.75 4.56 4.19 1zaqA12 TYR 13 HB2 -0.08 0.25 -0.03 -0.04 3.06 3.16 1zaqA12 TYR 13 HB3 -0.07 -0.16 -0.01 -0.04 2.98 2.70 1zaqA12 TYR 13 HD2 -0.03 -0.07 -0.06 -0.04 7.15 6.95 1zaqA12 TYR 13 HE2 0.01 -0.03 0.02 -0.04 6.85 6.80 1zaqA12 GLN 14 H 0.16 0.17 -0.04 -0.55 8.47 8.22 1zaqA12 GLN 14 HA -0.18 0.06 0.41 -0.75 4.36 3.90 1zaqA12 GLN 14 HB2 0.10 -0.01 0.05 -0.04 2.15 2.25 1zaqA12 GLN 14 HB3 0.04 -0.04 -0.05 -0.04 2.02 1.93 1zaqA12 GLN 14 HG2 0.01 0.02 -0.04 -0.04 2.40 2.36 1zaqA12 GLN 14 HG3 -0.05 0.04 0.00 -0.04 2.39 2.34 1zaqA12 GLN 14 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.92 1zaqA12 GLN 14 HE22 -0.08 0.01 -0.03 -0.04 7.69 7.56 1zaqA12 CYS 15 H -0.06 0.19 0.19 -0.55 8.50 8.28 1zaqA12 CYS 15 HA -0.00 0.07 0.97 -0.75 4.58 4.86 1zaqA12 CYS 15 HB2 -0.04 0.01 0.17 -0.04 2.97 3.06 1zaqA12 CYS 15 HB3 -0.05 0.00 -0.01 -0.04 2.97 2.87 1zaqA12 GLN 16 H 0.02 0.19 -0.10 -0.55 8.47 8.02 1zaqA12 GLN 16 HA 0.01 0.20 0.80 -0.75 4.36 4.61 1zaqA12 GLN 16 HB2 0.03 0.19 0.19 -0.04 2.15 2.52 1zaqA12 GLN 16 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 1zaqA12 GLN 16 HG2 0.01 0.06 -0.49 -0.04 2.40 1.93 1zaqA12 GLN 16 HG3 0.03 -0.05 -0.26 -0.04 2.39 2.07 1zaqA12 GLN 16 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 1zaqA12 GLN 16 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 1zaqA12 PRO 17 HA 0.17 -0.40 0.46 -0.51 4.44 4.15 1zaqA12 PRO 17 HB2 0.07 0.10 0.09 -0.04 2.28 2.50 1zaqA12 PRO 17 HB3 -0.09 0.02 0.01 -0.04 2.02 1.92 1zaqA12 PRO 17 HG2 -0.05 0.08 -0.02 -0.04 2.03 1.99 1zaqA12 PRO 17 HG3 -0.11 -0.01 -0.10 -0.04 2.03 1.77 1zaqA12 PRO 17 HD2 -0.01 0.25 -0.20 -0.04 3.68 3.67 1zaqA12 PRO 17 HD3 -0.02 -0.11 -0.48 -0.04 3.65 3.00 1zaqA12 LEU 18 H 0.09 0.01 0.05 -0.55 8.37 7.97 1zaqA12 LEU 18 HA 0.04 0.15 0.43 -0.75 4.35 4.21 1zaqA12 LEU 18 HB2 0.02 -0.12 0.07 -0.04 1.64 1.57 1zaqA12 LEU 18 HB3 0.04 0.21 0.33 -0.04 1.64 2.18 1zaqA12 LEU 18 HG 0.04 0.25 -0.66 -0.04 1.64 1.22 1zaqA12 LEU 18 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1zaqA12 LEU 18 HD23 0.02 -0.05 -0.32 -0.04 0.89 0.51 1zaqA12 ASN 19 H -0.03 0.18 -0.15 -0.55 8.53 7.98 1zaqA12 ASN 19 HA -0.00 0.27 0.88 -0.75 4.76 5.15 1zaqA12 ASN 19 HB2 -0.01 0.00 0.16 -0.04 2.88 2.99 1zaqA12 ASN 19 HB3 0.00 0.20 -0.05 -0.04 2.79 2.89 1zaqA12 ASN 19 HD21 -0.02 0.03 0.08 -0.04 7.03 7.08 1zaqA12 ASN 19 HD22 -0.06 -0.01 0.01 -0.04 7.74 7.63 1zaqA12 GLN 20 H -0.01 0.25 -0.28 -0.55 8.47 7.89 1zaqA12 GLN 20 HA -0.01 0.04 0.35 -0.75 4.36 3.98 1zaqA12 GLN 20 HB2 -0.01 -0.04 -0.32 -0.04 2.15 1.73 1zaqA12 GLN 20 HB3 -0.02 0.13 0.36 -0.04 2.02 2.44 1zaqA12 GLN 20 HG2 -0.02 0.00 -0.02 -0.04 2.40 2.32 1zaqA12 GLN 20 HG3 -0.01 -0.03 0.09 -0.04 2.39 2.41 1zaqA12 GLN 20 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1zaqA12 GLN 20 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1zaqA12 THR 21 H -0.06 0.27 -0.75 -0.55 8.28 7.19 1zaqA12 THR 21 HA -0.05 0.12 0.48 -0.75 4.39 4.19 1zaqA12 THR 21 HB -0.07 -0.02 0.15 -0.04 4.32 4.35 1zaqA12 THR 21 HG23 -0.03 0.02 0.11 -0.04 1.22 1.27 1zaqA12 SER 22 H -0.11 -0.09 -0.04 -0.55 8.46 7.67 1zaqA12 SER 22 HA -0.58 0.17 0.46 -0.75 4.49 3.78 1zaqA12 SER 22 HB2 -0.23 0.07 0.17 -0.04 3.95 3.92 1zaqA12 SER 22 HB3 -0.41 0.05 0.20 -0.04 3.93 3.72 1zaqA12 TYR 23 H -0.46 0.19 0.14 -0.55 8.29 7.62 1zaqA12 TYR 23 HA -0.02 0.06 0.90 -0.75 4.56 4.75 1zaqA12 TYR 23 HB2 -0.04 0.11 0.09 -0.04 3.06 3.17 1zaqA12 TYR 23 HB3 -0.05 -0.06 0.14 -0.04 2.98 2.96 1zaqA12 TYR 23 HD2 -0.06 0.07 -0.16 -0.04 7.15 6.96 1zaqA12 TYR 23 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.72 1zaqA12 LEU 24 H 0.15 0.07 -0.13 -0.55 8.37 7.91 1zaqA12 LEU 24 HA 0.08 0.06 0.37 -0.75 4.35 4.11 1zaqA12 LEU 24 HB2 0.04 0.24 0.03 -0.04 1.64 1.91 1zaqA12 LEU 24 HB3 0.05 0.16 -0.07 -0.04 1.64 1.74 1zaqA12 LEU 24 HG 0.05 -0.01 -0.17 -0.04 1.64 1.46 1zaqA12 LEU 24 HD13 0.05 0.02 0.01 -0.04 0.93 0.97 1zaqA12 LEU 24 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 1zaqA12 CYS 25 H 0.09 0.18 0.13 -0.55 8.50 8.35 1zaqA12 CYS 25 HA 0.05 -0.10 0.78 -0.75 4.58 4.55 1zaqA12 CYS 25 HB2 0.09 0.12 0.21 -0.04 2.97 3.34 1zaqA12 CYS 25 HB3 0.06 0.12 0.22 -0.04 2.97 3.33 1zaqA12 VAL 26 H 0.06 0.43 0.16 -0.55 8.24 8.34 1zaqA12 VAL 26 HA 0.06 0.33 0.82 -0.75 4.13 4.59 1zaqA12 VAL 26 HB 0.11 -0.11 0.12 -0.04 2.12 2.20 1zaqA12 VAL 26 HG13 0.13 0.02 0.08 -0.04 0.97 1.15 1zaqA12 VAL 26 HG23 0.07 0.03 -0.16 -0.04 0.95 0.85 1zaqA12 CYS 27 H -0.01 0.05 0.11 -0.55 8.50 8.10 1zaqA12 CYS 27 HA -0.19 0.27 0.75 -0.75 4.58 4.65 1zaqA12 CYS 27 HB2 -1.73 -0.11 -0.02 -0.04 2.97 1.07 1zaqA12 CYS 27 HB3 -1.01 -0.07 -0.13 -0.04 2.97 1.72 1zaqA12 ALA 28 H -0.33 0.15 0.11 -0.55 8.40 7.79 1zaqA12 ALA 28 HA -0.07 0.09 0.38 -0.75 4.34 3.98 1zaqA12 ALA 28 HB3 -0.42 0.05 -0.10 -0.04 1.41 0.90 1zaqA12 GLU 29 H 0.18 0.26 -0.02 -0.55 8.60 8.48 1zaqA12 GLU 29 HA 0.18 0.10 0.78 -0.75 4.29 4.59 1zaqA12 GLU 29 HB2 0.08 0.04 0.05 -0.04 2.09 2.22 1zaqA12 GLU 29 HB3 0.15 0.07 -0.07 -0.04 1.99 2.09 1zaqA12 GLU 29 HG2 0.15 -0.13 0.03 -0.04 2.34 2.35 1zaqA12 GLU 29 HG3 0.10 0.07 0.15 -0.04 2.34 2.61 1zaqA12 GLY 30 H -0.21 0.10 0.08 -0.55 8.43 7.85 1zaqA12 GLY 30 HA2 -0.15 0.04 0.33 -0.51 4.01 3.73 1zaqA12 GLY 30 HA3 -0.01 0.22 0.84 -0.51 4.01 4.55 1zaqA12 PHE 31 H -0.60 -0.14 -0.09 -0.55 8.34 6.96 1zaqA12 PHE 31 HA 0.11 0.20 0.76 -0.75 4.62 4.93 1zaqA12 PHE 31 HB2 0.01 0.04 -0.42 -0.04 3.15 2.74 1zaqA12 PHE 31 HB3 -0.04 0.04 -0.14 -0.04 3.06 2.87 1zaqA12 PHE 31 HD2 -0.03 -0.11 -0.48 -0.04 7.28 6.62 1zaqA12 PHE 31 HE2 -0.01 0.22 -0.18 -0.04 7.38 7.36 1zaqA12 PHE 31 HZ -0.00 0.10 -0.03 -0.04 7.32 7.35 1zaqA12 ALA 32 H 0.55 0.16 -0.20 -0.55 8.40 8.37 1zaqA12 ALA 32 HA -0.04 0.24 0.87 -0.75 4.34 4.66 1zaqA12 ALA 32 HB3 0.14 -0.00 0.10 -0.04 1.41 1.61 1zaqA12 PRO 33 HA 0.42 -0.04 0.37 -0.51 4.44 4.68 1zaqA12 PRO 33 HB2 0.07 0.13 -0.04 -0.04 2.28 2.40 1zaqA12 PRO 33 HB3 0.23 0.02 0.08 -0.04 2.02 2.30 1zaqA12 PRO 33 HG2 -0.08 0.06 0.03 -0.04 2.03 2.00 1zaqA12 PRO 33 HG3 -0.22 -0.01 0.01 -0.04 2.03 1.77 1zaqA12 PRO 33 HD2 -0.13 0.16 0.10 -0.04 3.68 3.77 1zaqA12 PRO 33 HD3 -0.63 0.06 -0.23 -0.04 3.65 2.82 1zaqA12 ILE 34 H 0.05 0.22 0.35 -0.55 8.25 8.32 1zaqA12 ILE 34 HA 0.07 0.15 0.61 -0.75 4.18 4.26 1zaqA12 ILE 34 HB -0.19 -0.24 0.16 -0.04 1.89 1.58 1zaqA12 ILE 34 HG12 -0.08 0.38 0.47 -0.04 1.49 2.22 1zaqA12 ILE 34 HG13 -0.11 -0.02 0.03 -0.04 1.21 1.08 1zaqA12 ILE 34 HG23 0.11 -0.00 0.10 -0.04 0.93 1.10 1zaqA12 ILE 34 HD13 0.05 0.02 0.10 -0.04 0.88 1.01 1zaqA12 PRO 35 HA 0.07 0.18 0.52 -0.51 4.44 4.70 1zaqA12 PRO 35 HB2 0.08 0.02 0.04 -0.04 2.28 2.39 1zaqA12 PRO 35 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 1zaqA12 PRO 35 HG2 0.08 0.02 0.06 -0.04 2.03 2.15 1zaqA12 PRO 35 HG3 0.06 0.06 0.05 -0.04 2.03 2.16 1zaqA12 PRO 35 HD2 0.20 0.08 0.23 -0.04 3.68 4.15 1zaqA12 PRO 35 HD3 0.09 0.25 0.18 -0.04 3.65 4.13 1zaqA12 HIS 36 H 0.09 -0.03 -0.38 -0.55 8.41 7.54 1zaqA12 HIS 36 HA -0.00 0.18 0.60 -0.75 4.63 4.65 1zaqA12 HIS 36 HB2 0.00 0.00 0.15 -0.04 3.26 3.38 1zaqA12 HIS 36 HB3 0.00 0.07 -0.14 -0.04 3.20 3.09 1zaqA12 HIS 36 HD2 0.01 0.01 -0.04 -0.04 6.97 6.91 1zaqA12 HIS 36 HE1 0.01 0.00 -0.02 -0.04 7.75 7.69 1zaqA12 GLU 37 H -0.17 0.08 -0.17 -0.55 8.60 7.79 1zaqA12 GLU 37 HA -0.35 0.21 0.85 -0.75 4.29 4.24 1zaqA12 GLU 37 HB2 -0.33 0.30 0.22 -0.04 2.09 2.24 1zaqA12 GLU 37 HB3 -0.48 -0.01 0.07 -0.04 1.99 1.53 1zaqA12 GLU 37 HG2 -0.77 0.21 -0.46 -0.04 2.34 1.28 1zaqA12 GLU 37 HG3 -1.07 -0.25 -0.24 -0.04 2.34 0.74 1zaqA12 PRO 38 HA -0.04 0.15 0.64 -0.51 4.44 4.68 1zaqA12 PRO 38 HB2 0.01 0.13 -0.03 -0.04 2.28 2.35 1zaqA12 PRO 38 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 1zaqA12 PRO 38 HG2 0.02 0.05 0.05 -0.04 2.03 2.11 1zaqA12 PRO 38 HG3 -0.00 0.06 -0.05 -0.04 2.03 1.99 1zaqA12 PRO 38 HD2 -0.18 0.15 0.17 -0.04 3.68 3.78 1zaqA12 PRO 38 HD3 -0.10 0.15 -0.30 -0.04 3.65 3.36 1zaqA12 HIS 39 H -0.50 0.14 0.05 -0.55 8.41 7.55 1zaqA12 HIS 39 HA -0.01 0.22 0.14 -0.75 4.63 4.22 1zaqA12 HIS 39 HB2 -0.01 -0.05 0.22 -0.04 3.26 3.38 1zaqA12 HIS 39 HB3 0.00 -0.07 0.15 -0.04 3.20 3.24 1zaqA12 HIS 39 HD2 0.00 -0.04 0.10 -0.04 6.97 6.99 1zaqA12 HIS 39 HE1 -0.03 -0.02 -0.09 -0.04 7.75 7.57 1zaqA12 ARG 40 H -0.43 0.02 -0.75 -0.55 8.46 6.75 1zaqA12 ARG 40 HA -0.08 0.15 0.73 -0.75 4.34 4.38 1zaqA12 ARG 40 HB2 -0.09 -0.05 -0.20 -0.04 1.90 1.52 1zaqA12 ARG 40 HB3 -0.11 -0.02 -0.13 -0.04 1.80 1.50 1zaqA12 ARG 40 HG2 -0.01 0.00 -0.00 -0.04 1.67 1.62 1zaqA12 ARG 40 HG3 0.13 0.06 -0.23 -0.04 1.67 1.59 1zaqA12 ARG 40 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.06 1zaqA12 ARG 40 HD3 0.04 0.02 -0.07 -0.04 3.22 3.16 1zaqA12 CYS 41 H -0.23 0.25 0.08 -0.55 8.50 8.05 1zaqA12 CYS 41 HA -0.05 0.18 0.75 -0.75 4.58 4.71 1zaqA12 CYS 41 HB2 -1.03 -0.11 -0.26 -0.04 2.97 1.54 1zaqA12 CYS 41 HB3 0.32 0.00 -0.38 -0.04 2.97 2.87 1zaqA12 GLN 42 H 0.11 0.49 0.05 -0.55 8.47 8.58 1zaqA12 GLN 42 HA 0.02 0.11 0.43 -0.75 4.36 4.17 1zaqA12 GLN 42 HB2 0.19 -0.05 0.24 -0.04 2.15 2.49 1zaqA12 GLN 42 HB3 0.10 0.04 0.04 -0.04 2.02 2.15 1zaqA12 GLN 42 HG2 0.05 -0.06 0.01 -0.04 2.40 2.37 1zaqA12 GLN 42 HG3 0.10 0.22 0.12 -0.04 2.39 2.80 1zaqA12 GLN 42 HE21 0.07 -0.00 0.00 -0.04 6.97 7.00 1zaqA12 GLN 42 HE22 0.06 -0.00 -0.00 -0.04 7.69 7.70 1zaqA12 MET 43 H -0.06 0.45 0.23 -0.55 8.47 8.54 1zaqA12 MET 43 HA 0.11 -0.14 0.23 -0.75 4.52 3.97 1zaqA12 MET 43 HB2 -0.12 0.03 0.05 -0.04 2.15 2.07 1zaqA12 MET 43 HB3 -0.23 0.06 0.10 -0.04 2.03 1.92 1zaqA12 MET 43 HG2 -0.05 -0.05 0.14 -0.04 2.63 2.63 1zaqA12 MET 43 HG3 -0.08 0.01 0.11 -0.04 2.56 2.56 1zaqA12 MET 43 HE3 -0.04 -0.01 0.05 -0.04 2.10 2.07 1zaqA12 PHE 44 H 0.34 -0.03 0.36 -0.55 8.34 8.45 1zaqA12 PHE 44 HA 0.02 0.06 0.17 -0.75 4.62 4.11 1zaqA12 PHE 44 HB2 0.04 -0.05 0.11 -0.04 3.15 3.22 1zaqA12 PHE 44 HB3 0.02 0.15 0.16 -0.04 3.06 3.35 1zaqA12 PHE 44 HD2 0.01 0.01 0.01 -0.04 7.28 7.27 1zaqA12 PHE 44 HE2 0.00 -0.02 0.00 -0.04 7.38 7.32 1zaqA12 PHE 44 HZ 0.00 -0.02 0.00 -0.04 7.32 7.26