============================================================================= 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 -11.978 -9.512 -4.834 -99.200 -91.000 TYR 13 0.840 3.972 -7.740 3.253 -99.200 -91.000 TYR 23 0.840 -9.674 2.323 -3.991 -99.200 -91.000 PHE 31 1.000 9.918 -4.650 0.634 -99.200 -91.000 HIS 36 0.900 6.899 10.793 -6.134 -99.200 -91.000 HIS 39 0.900 0.012 2.203 -5.482 -99.200 -91.000 PHE 44 1.000 16.084 2.462 3.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zaqA9 GLU 1 HA -0.04 -0.02 0.22 -0.75 4.29 3.70 1zaqA9 GLU 1 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.02 1zaqA9 GLU 1 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.90 1zaqA9 GLU 1 HG2 -0.02 -0.06 -0.08 -0.04 2.34 2.14 1zaqA9 GLU 1 HG3 -0.04 0.20 -0.33 -0.04 2.34 2.13 1zaqA9 PRO 2 HA -0.10 0.03 0.51 -0.51 4.44 4.36 1zaqA9 PRO 2 HB2 -0.20 0.07 -0.04 -0.04 2.28 2.06 1zaqA9 PRO 2 HB3 -0.20 -0.01 0.05 -0.04 2.02 1.82 1zaqA9 PRO 2 HG2 -0.10 0.02 0.08 -0.04 2.03 1.98 1zaqA9 PRO 2 HG3 -0.10 0.01 0.05 -0.04 2.03 1.94 1zaqA9 PRO 2 HD2 -0.06 0.07 0.18 -0.04 3.68 3.84 1zaqA9 PRO 2 HD3 -0.06 0.15 0.10 -0.04 3.65 3.80 1zaqA9 VAL 3 H -0.09 0.03 0.06 -0.55 8.24 7.69 1zaqA9 VAL 3 HA -0.04 0.20 0.75 -0.75 4.13 4.28 1zaqA9 VAL 3 HB -0.03 -0.14 0.11 -0.04 2.12 2.02 1zaqA9 VAL 3 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.77 1zaqA9 VAL 3 HG23 -0.03 0.05 -0.40 -0.04 0.95 0.53 1zaqA9 ASP 4 H -0.02 0.08 0.10 -0.55 8.40 8.01 1zaqA9 ASP 4 HA 0.02 0.04 0.44 -0.75 4.63 4.37 1zaqA9 ASP 4 HB2 0.13 0.16 0.12 -0.04 2.71 3.08 1zaqA9 ASP 4 HB3 0.08 -0.07 0.10 -0.04 2.70 2.77 1zaqA9 PRO 5 HA -0.00 0.10 0.30 -0.51 4.44 4.33 1zaqA9 PRO 5 HB2 0.01 -0.12 -0.02 -0.04 2.28 2.10 1zaqA9 PRO 5 HB3 0.01 0.20 0.04 -0.04 2.02 2.22 1zaqA9 PRO 5 HG2 0.02 -0.03 0.19 -0.04 2.03 2.16 1zaqA9 PRO 5 HG3 0.01 0.13 0.18 -0.04 2.03 2.30 1zaqA9 PRO 5 HD2 0.03 0.02 0.21 -0.04 3.68 3.90 1zaqA9 PRO 5 HD3 0.01 0.13 0.24 -0.04 3.65 3.99 1zaqA9 CYS 6 H 0.03 0.03 -0.05 -0.55 8.50 7.96 1zaqA9 CYS 6 HA 0.03 0.31 0.80 -0.75 4.58 4.96 1zaqA9 CYS 6 HB2 0.00 -0.02 -0.18 -0.04 2.97 2.73 1zaqA9 CYS 6 HB3 -0.00 -0.15 -0.13 -0.04 2.97 2.64 1zaqA9 PHE 7 H 0.12 -0.06 -0.37 -0.55 8.34 7.48 1zaqA9 PHE 7 HA -0.03 -0.07 0.28 -0.75 4.62 4.05 1zaqA9 PHE 7 HB2 -0.02 0.19 -0.03 -0.04 3.15 3.25 1zaqA9 PHE 7 HB3 -0.02 0.12 -0.28 -0.04 3.06 2.84 1zaqA9 PHE 7 HD2 -0.02 -0.02 -0.07 -0.04 7.28 7.13 1zaqA9 PHE 7 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.25 1zaqA9 PHE 7 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 1zaqA9 ARG 8 H -0.01 0.05 -0.08 -0.55 8.46 7.87 1zaqA9 ARG 8 HA -0.35 0.06 0.35 -0.75 4.34 3.65 1zaqA9 ARG 8 HB2 -0.17 0.06 -0.53 -0.04 1.90 1.21 1zaqA9 ARG 8 HB3 -0.17 -0.14 -0.11 -0.04 1.80 1.34 1zaqA9 ARG 8 HG2 -0.55 -0.06 0.27 -0.04 1.67 1.29 1zaqA9 ARG 8 HG3 -0.38 0.19 0.16 -0.04 1.67 1.60 1zaqA9 ARG 8 HD2 -0.15 0.02 0.00 -0.04 3.22 3.05 1zaqA9 ARG 8 HD3 -0.12 -0.15 -0.03 -0.04 3.22 2.89 1zaqA9 ALA 9 H -0.09 0.11 -0.00 -0.55 8.40 7.86 1zaqA9 ALA 9 HA -0.37 0.24 0.68 -0.75 4.34 4.15 1zaqA9 ALA 9 HB3 -0.22 -0.01 -0.12 -0.04 1.41 1.03 1zaqA9 ASN 10 H 0.03 0.19 0.03 -0.55 8.53 8.23 1zaqA9 ASN 10 HA 0.03 0.14 0.64 -0.75 4.76 4.82 1zaqA9 ASN 10 HB2 0.36 0.02 0.22 -0.04 2.88 3.45 1zaqA9 ASN 10 HB3 0.10 0.07 0.12 -0.04 2.79 3.04 1zaqA9 ASN 10 HD21 0.03 0.05 -0.03 -0.04 7.03 7.04 1zaqA9 ASN 10 HD22 0.03 0.01 -0.04 -0.04 7.74 7.69 1zaqA9 CYS 11 H 0.03 0.28 -0.06 -0.55 8.50 8.21 1zaqA9 CYS 11 HA 0.10 0.14 0.70 -0.75 4.58 4.77 1zaqA9 CYS 11 HB2 0.03 -0.03 -0.16 -0.04 2.97 2.77 1zaqA9 CYS 11 HB3 0.05 0.14 -0.07 -0.04 2.97 3.05 1zaqA9 GLU 12 H 0.09 0.07 0.04 -0.55 8.60 8.24 1zaqA9 GLU 12 HA 0.04 0.21 0.93 -0.75 4.29 4.72 1zaqA9 GLU 12 HB2 0.02 0.22 0.04 -0.04 2.09 2.33 1zaqA9 GLU 12 HB3 0.12 -0.16 0.15 -0.04 1.99 2.07 1zaqA9 GLU 12 HG2 0.08 0.02 0.02 -0.04 2.34 2.43 1zaqA9 GLU 12 HG3 0.09 -0.06 0.04 -0.04 2.34 2.37 1zaqA9 TYR 13 H 0.19 0.02 -0.00 -0.55 8.29 7.95 1zaqA9 TYR 13 HA 0.02 0.22 0.75 -0.75 4.56 4.80 1zaqA9 TYR 13 HB2 0.01 0.11 0.10 -0.04 3.06 3.24 1zaqA9 TYR 13 HB3 -0.01 -0.31 -0.43 -0.04 2.98 2.19 1zaqA9 TYR 13 HD2 -0.03 -0.08 -0.04 -0.04 7.15 6.96 1zaqA9 TYR 13 HE2 -0.05 0.03 -0.06 -0.04 6.85 6.73 1zaqA9 GLN 14 H 0.38 -0.09 -0.09 -0.55 8.47 8.12 1zaqA9 GLN 14 HA -0.16 0.31 0.67 -0.75 4.36 4.43 1zaqA9 GLN 14 HB2 0.33 -0.15 0.07 -0.04 2.15 2.35 1zaqA9 GLN 14 HB3 0.08 0.07 0.03 -0.04 2.02 2.16 1zaqA9 GLN 14 HG2 -0.15 0.02 -0.09 -0.04 2.40 2.14 1zaqA9 GLN 14 HG3 0.16 0.02 0.00 -0.04 2.39 2.53 1zaqA9 GLN 14 HE21 -0.23 0.03 -0.01 -0.04 6.97 6.72 1zaqA9 GLN 14 HE22 -0.08 0.06 0.04 -0.04 7.69 7.67 1zaqA9 CYS 15 H 0.00 0.33 0.18 -0.55 8.50 8.46 1zaqA9 CYS 15 HA 0.05 -0.16 0.79 -0.75 4.58 4.51 1zaqA9 CYS 15 HB2 0.02 -0.02 0.02 -0.04 2.97 2.94 1zaqA9 CYS 15 HB3 0.01 0.03 -0.35 -0.04 2.97 2.63 1zaqA9 GLN 16 H 0.04 0.29 0.27 -0.55 8.47 8.53 1zaqA9 GLN 16 HA 0.02 0.12 0.65 -0.75 4.36 4.39 1zaqA9 GLN 16 HB2 0.03 -0.10 -0.30 -0.04 2.15 1.74 1zaqA9 GLN 16 HB3 0.03 -0.01 -0.04 -0.04 2.02 1.96 1zaqA9 GLN 16 HG2 0.02 -0.08 0.00 -0.04 2.40 2.30 1zaqA9 GLN 16 HG3 0.02 0.15 0.10 -0.04 2.39 2.61 1zaqA9 GLN 16 HE21 0.02 -0.10 -0.03 -0.04 6.97 6.82 1zaqA9 GLN 16 HE22 0.01 -0.03 0.05 -0.04 7.69 7.69 1zaqA9 PRO 17 HA 0.10 -0.23 0.36 -0.51 4.44 4.17 1zaqA9 PRO 17 HB2 -0.00 0.11 -0.08 -0.04 2.28 2.27 1zaqA9 PRO 17 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 1zaqA9 PRO 17 HG2 -0.03 0.12 -0.04 -0.04 2.03 2.03 1zaqA9 PRO 17 HG3 -0.04 0.03 -0.05 -0.04 2.03 1.92 1zaqA9 PRO 17 HD2 0.00 0.19 -0.09 -0.04 3.68 3.75 1zaqA9 PRO 17 HD3 0.01 -0.09 -0.08 -0.04 3.65 3.45 1zaqA9 LEU 18 H 0.12 0.01 0.35 -0.55 8.37 8.30 1zaqA9 LEU 18 HA 0.03 0.23 0.49 -0.75 4.35 4.34 1zaqA9 LEU 18 HB2 0.01 0.21 -0.30 -0.04 1.64 1.52 1zaqA9 LEU 18 HB3 0.01 -0.05 0.22 -0.04 1.64 1.77 1zaqA9 LEU 18 HG 0.02 0.02 0.03 -0.04 1.64 1.67 1zaqA9 LEU 18 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.76 1zaqA9 LEU 18 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1zaqA9 ASN 19 H -0.01 0.21 -0.29 -0.55 8.53 7.89 1zaqA9 ASN 19 HA -0.00 0.28 0.87 -0.75 4.76 5.15 1zaqA9 ASN 19 HB2 0.01 0.17 -0.14 -0.04 2.88 2.88 1zaqA9 ASN 19 HB3 -0.03 -0.13 -0.10 -0.04 2.79 2.50 1zaqA9 ASN 19 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.85 1zaqA9 ASN 19 HD22 -0.02 0.02 -0.09 -0.04 7.74 7.61 1zaqA9 GLN 20 H -0.01 0.30 -0.08 -0.55 8.47 8.13 1zaqA9 GLN 20 HA -0.01 0.04 0.37 -0.75 4.36 4.00 1zaqA9 GLN 20 HB2 -0.02 -0.03 -0.38 -0.04 2.15 1.67 1zaqA9 GLN 20 HB3 -0.03 -0.04 0.40 -0.04 2.02 2.31 1zaqA9 GLN 20 HG2 -0.02 -0.00 0.01 -0.04 2.40 2.35 1zaqA9 GLN 20 HG3 -0.02 -0.01 -0.02 -0.04 2.39 2.31 1zaqA9 GLN 20 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1zaqA9 GLN 20 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.59 1zaqA9 THR 21 H -0.05 0.45 -0.00 -0.55 8.28 8.13 1zaqA9 THR 21 HA -0.03 0.15 0.58 -0.75 4.39 4.34 1zaqA9 THR 21 HB -0.03 0.07 -0.09 -0.04 4.32 4.23 1zaqA9 THR 21 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.09 1zaqA9 SER 22 H -0.06 0.08 -0.20 -0.55 8.46 7.73 1zaqA9 SER 22 HA -0.18 0.15 0.45 -0.75 4.49 4.16 1zaqA9 SER 22 HB2 -0.31 0.02 0.08 -0.04 3.95 3.70 1zaqA9 SER 22 HB3 -0.55 0.03 0.22 -0.04 3.93 3.59 1zaqA9 TYR 23 H -0.81 0.33 0.18 -0.55 8.29 7.43 1zaqA9 TYR 23 HA -0.01 -0.09 0.92 -0.75 4.56 4.61 1zaqA9 TYR 23 HB2 -0.01 0.01 -0.07 -0.04 3.06 2.95 1zaqA9 TYR 23 HB3 -0.02 0.06 -0.02 -0.04 2.98 2.95 1zaqA9 TYR 23 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.02 1zaqA9 TYR 23 HE2 0.00 0.03 0.04 -0.04 6.85 6.89 1zaqA9 LEU 24 H 0.10 0.26 -0.07 -0.55 8.37 8.11 1zaqA9 LEU 24 HA 0.10 0.19 0.77 -0.75 4.35 4.65 1zaqA9 LEU 24 HB2 0.00 -0.02 -0.26 -0.04 1.64 1.32 1zaqA9 LEU 24 HB3 0.03 0.08 -0.12 -0.04 1.64 1.58 1zaqA9 LEU 24 HG 0.04 -0.07 0.10 -0.04 1.64 1.67 1zaqA9 LEU 24 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.88 1zaqA9 LEU 24 HD23 0.02 0.02 -0.12 -0.04 0.89 0.78 1zaqA9 CYS 25 H 0.09 0.26 0.05 -0.55 8.50 8.35 1zaqA9 CYS 25 HA 0.06 -0.12 0.88 -0.75 4.58 4.64 1zaqA9 CYS 25 HB2 0.12 0.13 0.03 -0.04 2.97 3.22 1zaqA9 CYS 25 HB3 0.08 0.13 0.27 -0.04 2.97 3.41 1zaqA9 VAL 26 H 0.08 0.36 -0.26 -0.55 8.24 7.87 1zaqA9 VAL 26 HA 0.07 0.25 0.68 -0.75 4.13 4.38 1zaqA9 VAL 26 HB 0.15 -0.15 0.10 -0.04 2.12 2.18 1zaqA9 VAL 26 HG13 0.05 0.05 0.10 -0.04 0.97 1.14 1zaqA9 VAL 26 HG23 0.07 0.03 -0.33 -0.04 0.95 0.68 1zaqA9 CYS 27 H 0.09 0.08 0.19 -0.55 8.50 8.31 1zaqA9 CYS 27 HA 0.14 0.16 0.74 -0.75 4.58 4.87 1zaqA9 CYS 27 HB2 0.09 0.06 -0.17 -0.04 2.97 2.91 1zaqA9 CYS 27 HB3 0.08 -0.05 -0.01 -0.04 2.97 2.94 1zaqA9 ALA 28 H -0.09 0.21 0.28 -0.55 8.40 8.25 1zaqA9 ALA 28 HA -1.36 0.10 0.33 -0.75 4.34 2.65 1zaqA9 ALA 28 HB3 -1.10 0.01 -0.09 -0.04 1.41 0.19 1zaqA9 GLU 29 H -1.03 0.23 0.02 -0.55 8.60 7.28 1zaqA9 GLU 29 HA -0.26 0.21 0.95 -0.75 4.29 4.44 1zaqA9 GLU 29 HB2 -0.27 0.03 -0.01 -0.04 2.09 1.80 1zaqA9 GLU 29 HB3 -0.36 0.02 0.17 -0.04 1.99 1.77 1zaqA9 GLU 29 HG2 -0.12 0.02 0.13 -0.04 2.34 2.33 1zaqA9 GLU 29 HG3 -0.13 0.02 0.00 -0.04 2.34 2.19 1zaqA9 GLY 30 H -0.19 -0.02 -0.07 -0.55 8.43 7.60 1zaqA9 GLY 30 HA2 -0.00 0.07 0.30 -0.51 4.01 3.87 1zaqA9 GLY 30 HA3 -0.01 0.26 0.94 -0.51 4.01 4.69 1zaqA9 PHE 31 H 0.06 -0.11 0.03 -0.55 8.34 7.77 1zaqA9 PHE 31 HA 0.08 0.02 0.90 -0.75 4.62 4.86 1zaqA9 PHE 31 HB2 -0.01 0.02 -0.04 -0.04 3.15 3.07 1zaqA9 PHE 31 HB3 0.01 -0.35 0.16 -0.04 3.06 2.84 1zaqA9 PHE 31 HD2 0.00 0.17 -0.45 -0.04 7.28 6.96 1zaqA9 PHE 31 HE2 -0.00 0.11 -0.07 -0.04 7.38 7.37 1zaqA9 PHE 31 HZ -0.01 0.08 -0.05 -0.04 7.32 7.30 1zaqA9 ALA 32 H 0.16 -0.16 0.02 -0.55 8.40 7.87 1zaqA9 ALA 32 HA 0.14 0.31 0.80 -0.75 4.34 4.83 1zaqA9 ALA 32 HB3 -0.13 0.02 -0.07 -0.04 1.41 1.19 1zaqA9 PRO 33 HA 0.09 0.32 0.56 -0.51 4.44 4.89 1zaqA9 PRO 33 HB2 0.06 0.15 0.14 -0.04 2.28 2.58 1zaqA9 PRO 33 HB3 0.08 -0.07 0.08 -0.04 2.02 2.08 1zaqA9 PRO 33 HG2 0.06 0.10 0.02 -0.04 2.03 2.17 1zaqA9 PRO 33 HG3 0.07 -0.11 0.01 -0.04 2.03 1.96 1zaqA9 PRO 33 HD2 0.11 0.24 -0.07 -0.04 3.68 3.91 1zaqA9 PRO 33 HD3 0.15 -0.13 -0.43 -0.04 3.65 3.20 1zaqA9 ILE 34 H 0.02 0.09 0.31 -0.55 8.25 8.13 1zaqA9 ILE 34 HA -0.07 0.04 0.35 -0.75 4.18 3.74 1zaqA9 ILE 34 HB -0.16 -0.12 0.11 -0.04 1.89 1.67 1zaqA9 ILE 34 HG12 0.04 -0.05 -0.04 -0.04 1.49 1.41 1zaqA9 ILE 34 HG13 0.06 0.01 -0.01 -0.04 1.21 1.22 1zaqA9 ILE 34 HG23 -0.08 -0.00 0.04 -0.04 0.93 0.85 1zaqA9 ILE 34 HD13 0.08 0.05 -0.11 -0.04 0.88 0.86 1zaqA9 PRO 35 HA 0.01 0.24 0.69 -0.51 4.44 4.87 1zaqA9 PRO 35 HB2 0.05 0.03 -0.05 -0.04 2.28 2.26 1zaqA9 PRO 35 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 1zaqA9 PRO 35 HG2 -0.07 0.02 0.07 -0.04 2.03 2.00 1zaqA9 PRO 35 HG3 -0.03 0.06 0.02 -0.04 2.03 2.03 1zaqA9 PRO 35 HD2 -0.26 0.05 0.24 -0.04 3.68 3.67 1zaqA9 PRO 35 HD3 -0.08 0.21 0.10 -0.04 3.65 3.84 1zaqA9 HIS 36 H -0.14 0.12 0.07 -0.55 8.41 7.91 1zaqA9 HIS 36 HA 0.00 0.02 0.33 -0.75 4.63 4.23 1zaqA9 HIS 36 HB2 0.02 -0.01 0.01 -0.04 3.26 3.24 1zaqA9 HIS 36 HB3 0.01 0.03 0.04 -0.04 3.20 3.23 1zaqA9 HIS 36 HD2 0.00 -0.00 0.01 -0.04 6.97 6.93 1zaqA9 HIS 36 HE1 0.00 0.00 0.02 -0.04 7.75 7.73 1zaqA9 GLU 37 H 0.07 -0.04 -1.09 -0.55 8.60 6.99 1zaqA9 GLU 37 HA -0.03 0.08 0.38 -0.75 4.29 3.97 1zaqA9 GLU 37 HB2 0.02 -0.07 -0.57 -0.04 2.09 1.43 1zaqA9 GLU 37 HB3 -0.21 -0.01 -0.14 -0.04 1.99 1.60 1zaqA9 GLU 37 HG2 -0.21 -0.01 0.05 -0.04 2.34 2.12 1zaqA9 GLU 37 HG3 -0.06 0.03 0.23 -0.04 2.34 2.50 1zaqA9 PRO 38 HA 0.07 0.08 0.42 -0.51 4.44 4.50 1zaqA9 PRO 38 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 1zaqA9 PRO 38 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 1zaqA9 PRO 38 HG2 -0.02 -0.00 0.10 -0.04 2.03 2.06 1zaqA9 PRO 38 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1zaqA9 PRO 38 HD2 -0.07 0.09 0.21 -0.04 3.68 3.86 1zaqA9 PRO 38 HD3 -0.01 0.21 0.13 -0.04 3.65 3.93 1zaqA9 HIS 39 H 0.17 0.11 0.17 -0.55 8.41 8.31 1zaqA9 HIS 39 HA 0.07 0.05 0.38 -0.75 4.63 4.38 1zaqA9 HIS 39 HB2 0.06 0.24 0.34 -0.04 3.26 3.86 1zaqA9 HIS 39 HB3 0.07 -0.05 0.01 -0.04 3.20 3.18 1zaqA9 HIS 39 HD2 0.05 -0.04 -0.74 -0.04 6.97 6.19 1zaqA9 HIS 39 HE1 0.05 -0.08 -0.03 -0.04 7.75 7.65 1zaqA9 ARG 40 H 0.26 0.15 0.04 -0.55 8.46 8.36 1zaqA9 ARG 40 HA 0.01 0.19 0.96 -0.75 4.34 4.74 1zaqA9 ARG 40 HB2 0.24 0.17 0.01 -0.04 1.90 2.28 1zaqA9 ARG 40 HB3 0.07 -0.05 -0.07 -0.04 1.80 1.71 1zaqA9 ARG 40 HG2 -0.03 -0.02 -0.00 -0.04 1.67 1.58 1zaqA9 ARG 40 HG3 -0.32 0.11 -0.30 -0.04 1.67 1.12 1zaqA9 ARG 40 HD2 0.38 0.08 -0.14 -0.04 3.22 3.50 1zaqA9 ARG 40 HD3 0.13 -0.05 -0.07 -0.04 3.22 3.18 1zaqA9 CYS 41 H 0.05 0.29 0.16 -0.55 8.50 8.45 1zaqA9 CYS 41 HA 0.09 0.10 0.80 -0.75 4.58 4.82 1zaqA9 CYS 41 HB2 0.20 0.11 0.02 -0.04 2.97 3.26 1zaqA9 CYS 41 HB3 0.42 -0.21 0.01 -0.04 2.97 3.14 1zaqA9 GLN 42 H -0.02 -0.00 -0.00 -0.55 8.47 7.90 1zaqA9 GLN 42 HA -0.11 0.27 0.85 -0.75 4.36 4.62 1zaqA9 GLN 42 HB2 -0.09 0.03 0.04 -0.04 2.15 2.09 1zaqA9 GLN 42 HB3 -0.14 0.07 0.06 -0.04 2.02 1.98 1zaqA9 GLN 42 HG2 -0.08 0.04 0.08 -0.04 2.40 2.40 1zaqA9 GLN 42 HG3 -0.06 -0.02 -0.12 -0.04 2.39 2.15 1zaqA9 GLN 42 HE21 -0.07 -0.02 -0.03 -0.04 6.97 6.81 1zaqA9 GLN 42 HE22 -0.08 -0.00 0.00 -0.04 7.69 7.56 1zaqA9 MET 43 H -0.31 -0.16 -0.17 -0.55 8.47 7.28 1zaqA9 MET 43 HA -0.73 -0.08 0.38 -0.75 4.52 3.34 1zaqA9 MET 43 HB2 -0.69 -0.05 -0.15 -0.04 2.15 1.23 1zaqA9 MET 43 HB3 -0.28 0.18 0.04 -0.04 2.03 1.94 1zaqA9 MET 43 HG2 -0.41 -0.02 -0.03 -0.04 2.63 2.13 1zaqA9 MET 43 HG3 -0.31 -0.03 -0.04 -0.04 2.56 2.14 1zaqA9 MET 43 HE3 0.03 -0.03 -0.05 -0.04 2.10 2.01 1zaqA9 PHE 44 H 0.22 0.05 0.05 -0.55 8.34 8.11 1zaqA9 PHE 44 HA -0.02 0.08 0.06 -0.75 4.62 3.98 1zaqA9 PHE 44 HB2 0.06 0.06 -0.07 -0.04 3.15 3.16 1zaqA9 PHE 44 HB3 0.03 0.03 0.04 -0.04 3.06 3.12 1zaqA9 PHE 44 HD2 0.02 0.06 -0.07 -0.04 7.28 7.25 1zaqA9 PHE 44 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.31 1zaqA9 PHE 44 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25