============================================================================= 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 -11.758 -8.599 -7.879 -99.200 -91.000 TYR 13 0.840 3.433 -7.950 3.457 -99.200 -91.000 TYR 23 0.840 -11.368 0.961 -3.423 -99.200 -91.000 PHE 31 1.000 10.484 -4.108 1.299 -99.200 -91.000 HIS 36 0.900 6.943 9.429 -5.868 -99.200 -91.000 HIS 39 0.900 -0.231 2.000 -4.400 -99.200 -91.000 PHE 44 1.000 16.113 1.415 4.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zaqA11 GLU 1 HA -0.08 -0.04 0.17 -0.75 4.29 3.58 1zaqA11 GLU 1 HB2 -0.25 -0.03 0.09 -0.04 2.09 1.86 1zaqA11 GLU 1 HB3 -0.16 0.02 0.06 -0.04 1.99 1.86 1zaqA11 GLU 1 HG2 -0.09 0.00 0.03 -0.04 2.34 2.24 1zaqA11 GLU 1 HG3 -0.10 -0.03 0.03 -0.04 2.34 2.21 1zaqA11 PRO 2 HA 0.12 0.06 0.39 -0.51 4.44 4.50 1zaqA11 PRO 2 HB2 0.05 0.00 0.00 -0.04 2.28 2.29 1zaqA11 PRO 2 HB3 0.10 -0.01 0.11 -0.04 2.02 2.18 1zaqA11 PRO 2 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 1zaqA11 PRO 2 HG3 0.03 0.01 0.05 -0.04 2.03 2.08 1zaqA11 PRO 2 HD2 -0.03 0.04 0.15 -0.04 3.68 3.80 1zaqA11 PRO 2 HD3 -0.03 0.25 0.11 -0.04 3.65 3.94 1zaqA11 VAL 3 H 0.13 0.06 0.12 -0.55 8.24 8.00 1zaqA11 VAL 3 HA 0.07 -0.03 0.35 -0.75 4.13 3.76 1zaqA11 VAL 3 HB 0.01 0.23 -0.12 -0.04 2.12 2.20 1zaqA11 VAL 3 HG13 0.02 -0.01 0.01 -0.04 0.97 0.95 1zaqA11 VAL 3 HG23 0.03 -0.03 -0.05 -0.04 0.95 0.86 1zaqA11 ASP 4 H 0.16 0.11 0.01 -0.55 8.40 8.13 1zaqA11 ASP 4 HA 0.00 0.24 0.85 -0.75 4.63 4.97 1zaqA11 ASP 4 HB2 -0.07 0.12 -0.11 -0.04 2.71 2.61 1zaqA11 ASP 4 HB3 -0.02 -0.40 -0.04 -0.04 2.70 2.20 1zaqA11 PRO 5 HA 0.03 0.06 0.37 -0.51 4.44 4.39 1zaqA11 PRO 5 HB2 0.00 -0.00 0.06 -0.04 2.28 2.30 1zaqA11 PRO 5 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 1zaqA11 PRO 5 HG2 -0.01 0.00 0.25 -0.04 2.03 2.23 1zaqA11 PRO 5 HG3 0.01 0.12 0.18 -0.04 2.03 2.30 1zaqA11 PRO 5 HD2 -0.03 0.04 0.25 -0.04 3.68 3.90 1zaqA11 PRO 5 HD3 -0.00 0.21 0.23 -0.04 3.65 4.05 1zaqA11 CYS 6 H 0.00 0.13 0.06 -0.55 8.50 8.14 1zaqA11 CYS 6 HA 0.03 0.21 0.72 -0.75 4.58 4.77 1zaqA11 CYS 6 HB2 -0.02 0.06 0.17 -0.04 2.97 3.14 1zaqA11 CYS 6 HB3 -0.01 -0.15 -0.05 -0.04 2.97 2.72 1zaqA11 PHE 7 H 0.03 0.03 -0.26 -0.55 8.34 7.58 1zaqA11 PHE 7 HA -0.07 0.08 0.29 -0.75 4.62 4.17 1zaqA11 PHE 7 HB2 -0.04 0.06 -0.37 -0.04 3.15 2.76 1zaqA11 PHE 7 HB3 -0.05 0.09 0.37 -0.04 3.06 3.42 1zaqA11 PHE 7 HD2 -0.04 -0.02 -0.07 -0.04 7.28 7.11 1zaqA11 PHE 7 HE2 -0.02 -0.08 -0.02 -0.04 7.38 7.21 1zaqA11 PHE 7 HZ -0.02 -0.03 -0.05 -0.04 7.32 7.19 1zaqA11 ARG 8 H 0.05 0.46 -0.67 -0.55 8.46 7.75 1zaqA11 ARG 8 HA -0.27 0.17 0.59 -0.75 4.34 4.08 1zaqA11 ARG 8 HB2 0.04 0.08 0.05 -0.04 1.90 2.03 1zaqA11 ARG 8 HB3 -0.06 -0.07 0.05 -0.04 1.80 1.69 1zaqA11 ARG 8 HG2 0.18 -0.04 0.04 -0.04 1.67 1.81 1zaqA11 ARG 8 HG3 -0.02 0.05 0.03 -0.04 1.67 1.69 1zaqA11 ARG 8 HD2 0.11 -0.01 -0.01 -0.04 3.22 3.27 1zaqA11 ARG 8 HD3 0.12 -0.01 -0.02 -0.04 3.22 3.27 1zaqA11 ALA 9 H -0.19 0.06 -0.73 -0.55 8.40 6.99 1zaqA11 ALA 9 HA -0.32 0.05 0.33 -0.75 4.34 3.66 1zaqA11 ALA 9 HB3 -0.08 -0.00 -0.08 -0.04 1.41 1.20 1zaqA11 ASN 10 H -0.19 0.17 0.05 -0.55 8.53 8.02 1zaqA11 ASN 10 HA -0.11 0.07 0.60 -0.75 4.76 4.56 1zaqA11 ASN 10 HB2 -0.16 0.01 0.11 -0.04 2.88 2.80 1zaqA11 ASN 10 HB3 -0.30 -0.02 0.20 -0.04 2.79 2.63 1zaqA11 ASN 10 HD21 -0.12 -0.03 0.01 -0.04 7.03 6.84 1zaqA11 ASN 10 HD22 -0.06 0.00 -0.02 -0.04 7.74 7.63 1zaqA11 CYS 11 H -0.05 0.21 0.24 -0.55 8.50 8.34 1zaqA11 CYS 11 HA 0.03 0.16 0.70 -0.75 4.58 4.71 1zaqA11 CYS 11 HB2 -0.01 -0.02 0.03 -0.04 2.97 2.93 1zaqA11 CYS 11 HB3 -0.01 0.07 -0.01 -0.04 2.97 2.98 1zaqA11 GLU 12 H 0.09 0.12 0.17 -0.55 8.60 8.43 1zaqA11 GLU 12 HA 0.08 0.16 0.80 -0.75 4.29 4.58 1zaqA11 GLU 12 HB2 0.14 0.27 0.30 -0.04 2.09 2.76 1zaqA11 GLU 12 HB3 0.18 -0.13 0.31 -0.04 1.99 2.31 1zaqA11 GLU 12 HG2 0.17 -0.09 0.02 -0.04 2.34 2.40 1zaqA11 GLU 12 HG3 0.12 0.04 0.03 -0.04 2.34 2.49 1zaqA11 TYR 13 H 0.21 0.05 0.18 -0.55 8.29 8.18 1zaqA11 TYR 13 HA 0.03 0.26 0.98 -0.75 4.56 5.08 1zaqA11 TYR 13 HB2 0.04 0.03 0.07 -0.04 3.06 3.16 1zaqA11 TYR 13 HB3 0.05 -0.02 0.10 -0.04 2.98 3.07 1zaqA11 TYR 13 HD2 -0.00 0.11 -0.02 -0.04 7.15 7.20 1zaqA11 TYR 13 HE2 -0.03 0.01 -0.13 -0.04 6.85 6.66 1zaqA11 GLN 14 H -0.03 0.01 0.04 -0.55 8.47 7.94 1zaqA11 GLN 14 HA -0.77 0.19 0.41 -0.75 4.36 3.44 1zaqA11 GLN 14 HB2 -0.07 -0.02 -0.06 -0.04 2.15 1.96 1zaqA11 GLN 14 HB3 -0.11 -0.15 0.06 -0.04 2.02 1.78 1zaqA11 GLN 14 HG2 -0.50 0.05 -0.05 -0.04 2.40 1.86 1zaqA11 GLN 14 HG3 -0.03 0.01 -0.04 -0.04 2.39 2.29 1zaqA11 GLN 14 HE21 -0.05 -0.03 -0.08 -0.04 6.97 6.77 1zaqA11 GLN 14 HE22 -0.07 0.18 -0.11 -0.04 7.69 7.65 1zaqA11 CYS 15 H -0.12 0.11 -0.04 -0.55 8.50 7.89 1zaqA11 CYS 15 HA -0.03 -0.11 0.34 -0.75 4.58 4.03 1zaqA11 CYS 15 HB2 -0.09 0.15 -0.61 -0.04 2.97 2.38 1zaqA11 CYS 15 HB3 -0.04 0.01 0.04 -0.04 2.97 2.94 1zaqA11 GLN 16 H 0.00 -0.02 -0.07 -0.55 8.47 7.84 1zaqA11 GLN 16 HA -0.00 0.26 0.81 -0.75 4.36 4.67 1zaqA11 GLN 16 HB2 0.00 0.11 0.15 -0.04 2.15 2.37 1zaqA11 GLN 16 HB3 -0.01 0.01 -0.06 -0.04 2.02 1.92 1zaqA11 GLN 16 HG2 -0.01 -0.10 -0.16 -0.04 2.40 2.09 1zaqA11 GLN 16 HG3 0.01 -0.11 -0.17 -0.04 2.39 2.08 1zaqA11 GLN 16 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1zaqA11 GLN 16 HE22 0.00 0.01 -0.04 -0.04 7.69 7.63 1zaqA11 PRO 17 HA 0.09 -0.13 -0.01 -0.51 4.44 3.88 1zaqA11 PRO 17 HB2 0.15 0.12 -0.14 -0.04 2.28 2.37 1zaqA11 PRO 17 HB3 0.12 -0.04 0.02 -0.04 2.02 2.08 1zaqA11 PRO 17 HG2 0.04 0.10 -0.13 -0.04 2.03 2.00 1zaqA11 PRO 17 HG3 0.02 0.02 -0.12 -0.04 2.03 1.92 1zaqA11 PRO 17 HD2 0.01 0.28 -0.40 -0.04 3.68 3.54 1zaqA11 PRO 17 HD3 0.01 -0.16 -0.32 -0.04 3.65 3.14 1zaqA11 LEU 18 H 0.12 -0.23 -0.08 -0.55 8.37 7.64 1zaqA11 LEU 18 HA -0.00 0.19 0.51 -0.75 4.35 4.30 1zaqA11 LEU 18 HB2 0.03 0.22 0.54 -0.04 1.64 2.38 1zaqA11 LEU 18 HB3 0.01 -0.04 0.12 -0.04 1.64 1.69 1zaqA11 LEU 18 HG 0.10 -0.30 -0.88 -0.04 1.64 0.52 1zaqA11 LEU 18 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 1zaqA11 LEU 18 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.86 1zaqA11 ASN 19 H -0.03 0.32 0.03 -0.55 8.53 8.31 1zaqA11 ASN 19 HA -0.00 0.25 0.81 -0.75 4.76 5.06 1zaqA11 ASN 19 HB2 0.00 -0.09 0.17 -0.04 2.88 2.92 1zaqA11 ASN 19 HB3 0.01 0.13 -0.00 -0.04 2.79 2.89 1zaqA11 ASN 19 HD21 -0.00 0.03 0.05 -0.04 7.03 7.07 1zaqA11 ASN 19 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.62 1zaqA11 GLN 20 H -0.01 0.11 0.10 -0.55 8.47 8.12 1zaqA11 GLN 20 HA -0.02 0.08 0.38 -0.75 4.36 4.05 1zaqA11 GLN 20 HB2 -0.02 -0.10 0.17 -0.04 2.15 2.17 1zaqA11 GLN 20 HB3 -0.02 0.05 0.04 -0.04 2.02 2.06 1zaqA11 GLN 20 HG2 -0.01 0.04 0.07 -0.04 2.40 2.46 1zaqA11 GLN 20 HG3 -0.01 -0.02 0.12 -0.04 2.39 2.43 1zaqA11 GLN 20 HE21 -0.01 -0.03 0.04 -0.04 6.97 6.93 1zaqA11 GLN 20 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1zaqA11 THR 21 H -0.04 0.04 -0.12 -0.55 8.28 7.62 1zaqA11 THR 21 HA -0.06 0.26 0.76 -0.75 4.39 4.59 1zaqA11 THR 21 HB -0.03 0.04 -0.10 -0.04 4.32 4.18 1zaqA11 THR 21 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.15 1zaqA11 SER 22 H -0.10 0.26 -0.15 -0.55 8.46 7.92 1zaqA11 SER 22 HA -0.37 0.13 0.43 -0.75 4.49 3.92 1zaqA11 SER 22 HB2 -0.08 0.11 -0.34 -0.04 3.95 3.60 1zaqA11 SER 22 HB3 -0.05 0.04 -0.01 -0.04 3.93 3.87 1zaqA11 TYR 23 H -0.11 0.15 0.12 -0.55 8.29 7.90 1zaqA11 TYR 23 HA 0.01 0.08 0.83 -0.75 4.56 4.72 1zaqA11 TYR 23 HB2 0.00 0.03 0.23 -0.04 3.06 3.29 1zaqA11 TYR 23 HB3 0.00 -0.01 0.30 -0.04 2.98 3.22 1zaqA11 TYR 23 HD2 -0.00 -0.06 0.06 -0.04 7.15 7.11 1zaqA11 TYR 23 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.79 1zaqA11 LEU 24 H 0.20 0.30 0.22 -0.55 8.37 8.53 1zaqA11 LEU 24 HA 0.10 0.14 0.29 -0.75 4.35 4.13 1zaqA11 LEU 24 HB2 0.06 -0.09 -0.86 -0.04 1.64 0.71 1zaqA11 LEU 24 HB3 0.05 -0.02 -0.38 -0.04 1.64 1.26 1zaqA11 LEU 24 HG 0.04 0.07 0.14 -0.04 1.64 1.84 1zaqA11 LEU 24 HD13 0.02 0.02 -0.14 -0.04 0.93 0.79 1zaqA11 LEU 24 HD23 0.04 0.04 0.06 -0.04 0.89 0.99 1zaqA11 CYS 25 H 0.05 0.27 0.00 -0.55 8.50 8.27 1zaqA11 CYS 25 HA 0.03 -0.28 0.27 -0.75 4.58 3.84 1zaqA11 CYS 25 HB2 0.05 0.14 0.40 -0.04 2.97 3.53 1zaqA11 CYS 25 HB3 0.16 0.12 -0.22 -0.04 2.97 2.99 1zaqA11 VAL 26 H 0.02 0.04 -0.03 -0.55 8.24 7.72 1zaqA11 VAL 26 HA 0.02 0.29 0.81 -0.75 4.13 4.50 1zaqA11 VAL 26 HB 0.05 -0.01 -0.03 -0.04 2.12 2.08 1zaqA11 VAL 26 HG13 0.01 0.06 0.05 -0.04 0.97 1.04 1zaqA11 VAL 26 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 1zaqA11 CYS 27 H 0.03 0.14 0.02 -0.55 8.50 8.15 1zaqA11 CYS 27 HA 0.06 0.24 0.62 -0.75 4.58 4.75 1zaqA11 CYS 27 HB2 -0.04 0.08 0.09 -0.04 2.97 3.06 1zaqA11 CYS 27 HB3 -0.10 -0.15 0.03 -0.04 2.97 2.71 1zaqA11 ALA 28 H -0.15 0.20 0.04 -0.55 8.40 7.94 1zaqA11 ALA 28 HA -0.21 0.11 0.35 -0.75 4.34 3.84 1zaqA11 ALA 28 HB3 -0.70 0.05 -0.05 -0.04 1.41 0.66 1zaqA11 GLU 29 H -0.78 0.16 0.09 -0.55 8.60 7.53 1zaqA11 GLU 29 HA -0.24 0.12 0.44 -0.75 4.29 3.86 1zaqA11 GLU 29 HB2 -0.29 -0.01 0.13 -0.04 2.09 1.88 1zaqA11 GLU 29 HB3 -0.24 0.03 0.00 -0.04 1.99 1.75 1zaqA11 GLU 29 HG2 -0.09 0.04 0.04 -0.04 2.34 2.29 1zaqA11 GLU 29 HG3 -0.12 0.01 0.05 -0.04 2.34 2.24 1zaqA11 GLY 30 H -1.07 -0.06 -0.28 -0.55 8.43 6.48 1zaqA11 GLY 30 HA2 -0.22 0.03 0.27 -0.51 4.01 3.58 1zaqA11 GLY 30 HA3 -0.11 0.15 0.50 -0.51 4.01 4.04 1zaqA11 PHE 31 H -0.27 0.04 -0.05 -0.55 8.34 7.51 1zaqA11 PHE 31 HA -0.15 0.22 0.89 -0.75 4.62 4.82 1zaqA11 PHE 31 HB2 -0.08 -0.00 -0.11 -0.04 3.15 2.92 1zaqA11 PHE 31 HB3 -0.07 0.07 -0.49 -0.04 3.06 2.53 1zaqA11 PHE 31 HD2 -0.01 0.21 -0.29 -0.04 7.28 7.15 1zaqA11 PHE 31 HE2 -0.03 0.12 -0.08 -0.04 7.38 7.34 1zaqA11 PHE 31 HZ -0.07 0.09 -0.02 -0.04 7.32 7.27 1zaqA11 ALA 32 H 0.07 0.15 0.00 -0.55 8.40 8.07 1zaqA11 ALA 32 HA -0.21 0.27 0.92 -0.75 4.34 4.58 1zaqA11 ALA 32 HB3 -0.14 0.02 0.13 -0.04 1.41 1.39 1zaqA11 PRO 33 HA -0.05 -0.01 0.35 -0.51 4.44 4.22 1zaqA11 PRO 33 HB2 -0.07 0.10 0.01 -0.04 2.28 2.28 1zaqA11 PRO 33 HB3 -0.06 -0.03 0.02 -0.04 2.02 1.91 1zaqA11 PRO 33 HG2 -0.07 0.08 0.03 -0.04 2.03 2.02 1zaqA11 PRO 33 HG3 -0.07 -0.05 0.00 -0.04 2.03 1.88 1zaqA11 PRO 33 HD2 -0.12 0.17 0.11 -0.04 3.68 3.79 1zaqA11 PRO 33 HD3 -0.10 0.07 -0.32 -0.04 3.65 3.26 1zaqA11 ILE 34 H -0.10 0.07 0.42 -0.55 8.25 8.09 1zaqA11 ILE 34 HA -0.26 0.08 0.50 -0.75 4.18 3.74 1zaqA11 ILE 34 HB -0.46 -0.14 0.04 -0.04 1.89 1.29 1zaqA11 ILE 34 HG12 -0.07 -0.09 -0.10 -0.04 1.49 1.19 1zaqA11 ILE 34 HG13 -0.14 0.14 0.34 -0.04 1.21 1.50 1zaqA11 ILE 34 HG23 -0.13 -0.01 0.04 -0.04 0.93 0.79 1zaqA11 ILE 34 HD13 -0.07 -0.04 -0.09 -0.04 0.88 0.64 1zaqA11 PRO 35 HA -0.08 0.12 0.35 -0.51 4.44 4.32 1zaqA11 PRO 35 HB2 0.02 0.02 -0.05 -0.04 2.28 2.23 1zaqA11 PRO 35 HB3 -0.03 0.03 0.09 -0.04 2.02 2.06 1zaqA11 PRO 35 HG2 -0.04 0.00 0.08 -0.04 2.03 2.03 1zaqA11 PRO 35 HG3 -0.06 0.05 0.09 -0.04 2.03 2.06 1zaqA11 PRO 35 HD2 -0.51 0.02 0.25 -0.04 3.68 3.39 1zaqA11 PRO 35 HD3 -0.18 0.28 0.26 -0.04 3.65 3.97 1zaqA11 HIS 36 H -0.56 0.07 -0.27 -0.55 8.41 7.10 1zaqA11 HIS 36 HA -0.01 0.02 0.31 -0.75 4.63 4.19 1zaqA11 HIS 36 HB2 -0.02 0.03 -0.09 -0.04 3.26 3.15 1zaqA11 HIS 36 HB3 -0.00 0.00 0.06 -0.04 3.20 3.22 1zaqA11 HIS 36 HD2 -0.00 0.02 -0.01 -0.04 6.97 6.93 1zaqA11 HIS 36 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72 1zaqA11 GLU 37 H -0.09 0.34 -0.80 -0.55 8.60 7.50 1zaqA11 GLU 37 HA -0.05 0.09 0.39 -0.75 4.29 3.97 1zaqA11 GLU 37 HB2 -0.05 -0.13 -0.45 -0.04 2.09 1.42 1zaqA11 GLU 37 HB3 -0.70 -0.08 -0.22 -0.04 1.99 0.95 1zaqA11 GLU 37 HG2 0.08 0.30 0.20 -0.04 2.34 2.88 1zaqA11 GLU 37 HG3 0.27 -0.09 -0.04 -0.04 2.34 2.44 1zaqA11 PRO 38 HA -0.15 0.17 0.79 -0.51 4.44 4.75 1zaqA11 PRO 38 HB2 0.00 0.02 0.09 -0.04 2.28 2.35 1zaqA11 PRO 38 HB3 -0.04 0.02 0.01 -0.04 2.02 1.97 1zaqA11 PRO 38 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 1zaqA11 PRO 38 HG3 -0.02 0.05 -0.03 -0.04 2.03 1.99 1zaqA11 PRO 38 HD2 -0.00 0.10 0.15 -0.04 3.68 3.88 1zaqA11 PRO 38 HD3 -0.05 0.23 -0.06 -0.04 3.65 3.74 1zaqA11 HIS 39 H -0.19 0.21 0.01 -0.55 8.41 7.89 1zaqA11 HIS 39 HA 0.02 -0.00 0.07 -0.75 4.63 3.96 1zaqA11 HIS 39 HB2 0.02 0.01 0.07 -0.04 3.26 3.32 1zaqA11 HIS 39 HB3 0.02 0.26 0.24 -0.04 3.20 3.68 1zaqA11 HIS 39 HD2 0.03 0.06 -0.22 -0.04 6.97 6.80 1zaqA11 HIS 39 HE1 0.03 -0.02 -0.14 -0.04 7.75 7.58 1zaqA11 ARG 40 H -0.32 0.16 0.03 -0.55 8.46 7.77 1zaqA11 ARG 40 HA 0.15 0.17 0.91 -0.75 4.34 4.81 1zaqA11 ARG 40 HB2 0.33 0.09 -0.09 -0.04 1.90 2.19 1zaqA11 ARG 40 HB3 0.12 -0.00 -0.02 -0.04 1.80 1.86 1zaqA11 ARG 40 HG2 0.06 -0.01 -0.17 -0.04 1.67 1.50 1zaqA11 ARG 40 HG3 0.09 -0.13 0.16 -0.04 1.67 1.75 1zaqA11 ARG 40 HD2 0.07 0.00 -0.01 -0.04 3.22 3.24 1zaqA11 ARG 40 HD3 0.09 0.02 -0.00 -0.04 3.22 3.29 1zaqA11 CYS 41 H 0.09 0.23 0.15 -0.55 8.50 8.42 1zaqA11 CYS 41 HA -0.01 0.11 0.63 -0.75 4.58 4.55 1zaqA11 CYS 41 HB2 0.18 -0.11 -0.15 -0.04 2.97 2.85 1zaqA11 CYS 41 HB3 0.02 0.01 -0.32 -0.04 2.97 2.64 1zaqA11 GLN 42 H 0.03 0.08 -0.00 -0.55 8.47 8.03 1zaqA11 GLN 42 HA -0.07 0.12 0.72 -0.75 4.36 4.37 1zaqA11 GLN 42 HB2 -0.03 0.08 0.04 -0.04 2.15 2.20 1zaqA11 GLN 42 HB3 -0.04 0.06 0.01 -0.04 2.02 2.01 1zaqA11 GLN 42 HG2 -0.00 0.29 -0.53 -0.04 2.40 2.12 1zaqA11 GLN 42 HG3 -0.03 -0.06 -0.32 -0.04 2.39 1.95 1zaqA11 GLN 42 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.83 1zaqA11 GLN 42 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 1zaqA11 MET 43 H -0.39 0.16 0.05 -0.55 8.47 7.75 1zaqA11 MET 43 HA -0.75 -0.12 0.35 -0.75 4.52 3.24 1zaqA11 MET 43 HB2 -0.30 0.05 0.08 -0.04 2.15 1.94 1zaqA11 MET 43 HB3 -1.03 -0.03 0.12 -0.04 2.03 1.04 1zaqA11 MET 43 HG2 -0.19 0.02 0.06 -0.04 2.63 2.48 1zaqA11 MET 43 HG3 -0.17 0.03 0.08 -0.04 2.56 2.46 1zaqA11 MET 43 HE3 -0.10 0.01 0.03 -0.04 2.10 2.00 1zaqA11 PHE 44 H 0.03 -0.21 0.29 -0.55 8.34 7.89 1zaqA11 PHE 44 HA 0.03 0.04 0.16 -0.75 4.62 4.09 1zaqA11 PHE 44 HB2 0.01 -0.05 -0.35 -0.04 3.15 2.72 1zaqA11 PHE 44 HB3 -0.00 0.03 0.06 -0.04 3.06 3.11 1zaqA11 PHE 44 HD2 0.05 0.00 0.01 -0.04 7.28 7.30 1zaqA11 PHE 44 HE2 0.03 0.00 -0.00 -0.04 7.38 7.37 1zaqA11 PHE 44 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28