============================================================================= 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 -11.902 -10.434 -6.172 -99.200 -91.000 TYR 13 0.840 3.349 -7.549 3.139 -99.200 -91.000 TYR 23 0.840 -12.025 0.174 -1.936 -99.200 -91.000 PHE 31 1.000 9.682 -3.606 -0.726 -99.200 -91.000 HIS 36 0.900 6.146 8.692 -5.926 -99.200 -91.000 HIS 39 0.900 -0.259 1.551 -5.009 -99.200 -91.000 PHE 44 1.000 14.162 3.278 5.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zaqA2 GLU 1 HA 0.03 -0.07 0.23 -0.75 4.29 3.73 1zaqA2 GLU 1 HB2 0.07 -0.04 0.08 -0.04 2.09 2.16 1zaqA2 GLU 1 HB3 0.05 -0.04 -0.07 -0.04 1.99 1.90 1zaqA2 GLU 1 HG2 0.02 0.00 0.06 -0.04 2.34 2.38 1zaqA2 GLU 1 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 1zaqA2 PRO 2 HA 0.06 0.06 0.39 -0.51 4.44 4.44 1zaqA2 PRO 2 HB2 0.18 -0.12 0.10 -0.04 2.28 2.40 1zaqA2 PRO 2 HB3 0.07 -0.00 0.14 -0.04 2.02 2.19 1zaqA2 PRO 2 HG2 0.13 0.03 0.07 -0.04 2.03 2.22 1zaqA2 PRO 2 HG3 0.06 -0.00 0.08 -0.04 2.03 2.12 1zaqA2 PRO 2 HD2 0.28 0.25 0.16 -0.04 3.68 4.33 1zaqA2 PRO 2 HD3 0.10 0.03 0.14 -0.04 3.65 3.87 1zaqA2 VAL 3 H 0.07 0.06 0.05 -0.55 8.24 7.88 1zaqA2 VAL 3 HA -0.04 0.27 0.72 -0.75 4.13 4.33 1zaqA2 VAL 3 HB -0.02 0.09 -0.11 -0.04 2.12 2.04 1zaqA2 VAL 3 HG13 0.01 -0.03 0.01 -0.04 0.97 0.92 1zaqA2 VAL 3 HG23 -0.03 0.01 0.04 -0.04 0.95 0.93 1zaqA2 ASP 4 H 0.27 0.10 -0.08 -0.55 8.40 8.14 1zaqA2 ASP 4 HA 0.06 0.09 0.47 -0.75 4.63 4.49 1zaqA2 ASP 4 HB2 0.20 0.05 0.16 -0.04 2.71 3.08 1zaqA2 ASP 4 HB3 0.11 -0.31 0.01 -0.04 2.70 2.46 1zaqA2 PRO 5 HA -0.01 0.11 0.34 -0.51 4.44 4.37 1zaqA2 PRO 5 HB2 -0.02 -0.02 0.06 -0.04 2.28 2.27 1zaqA2 PRO 5 HB3 -0.02 0.08 0.11 -0.04 2.02 2.15 1zaqA2 PRO 5 HG2 0.00 0.06 0.18 -0.04 2.03 2.23 1zaqA2 PRO 5 HG3 0.00 0.08 0.14 -0.04 2.03 2.22 1zaqA2 PRO 5 HD2 0.02 0.02 0.23 -0.04 3.68 3.91 1zaqA2 PRO 5 HD3 0.02 0.18 0.28 -0.04 3.65 4.08 1zaqA2 CYS 6 H 0.01 0.05 -0.07 -0.55 8.50 7.95 1zaqA2 CYS 6 HA 0.00 0.19 0.56 -0.75 4.58 4.58 1zaqA2 CYS 6 HB2 -0.01 0.02 -0.03 -0.04 2.97 2.91 1zaqA2 CYS 6 HB3 -0.01 -0.01 -0.13 -0.04 2.97 2.79 1zaqA2 PHE 7 H 0.09 -0.04 -0.34 -0.55 8.34 7.50 1zaqA2 PHE 7 HA -0.04 -0.07 0.31 -0.75 4.62 4.06 1zaqA2 PHE 7 HB2 -0.05 0.16 -0.42 -0.04 3.15 2.80 1zaqA2 PHE 7 HB3 -0.07 0.11 0.34 -0.04 3.06 3.39 1zaqA2 PHE 7 HD2 -0.04 -0.09 -0.04 -0.04 7.28 7.07 1zaqA2 PHE 7 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.21 1zaqA2 PHE 7 HZ -0.02 0.10 -0.01 -0.04 7.32 7.35 1zaqA2 ARG 8 H -0.01 0.41 -0.85 -0.55 8.46 7.45 1zaqA2 ARG 8 HA -0.27 0.20 0.80 -0.75 4.34 4.32 1zaqA2 ARG 8 HB2 -0.17 0.09 0.06 -0.04 1.90 1.84 1zaqA2 ARG 8 HB3 -0.58 -0.06 0.21 -0.04 1.80 1.32 1zaqA2 ARG 8 HG2 -0.17 0.04 -0.11 -0.04 1.67 1.40 1zaqA2 ARG 8 HG3 -0.21 -0.01 0.01 -0.04 1.67 1.42 1zaqA2 ARG 8 HD2 -0.20 -0.02 0.01 -0.04 3.22 2.96 1zaqA2 ARG 8 HD3 -0.35 -0.05 0.04 -0.04 3.22 2.82 1zaqA2 ALA 9 H -0.10 0.25 -0.47 -0.55 8.40 7.54 1zaqA2 ALA 9 HA 0.04 0.05 0.23 -0.75 4.34 3.91 1zaqA2 ALA 9 HB3 0.06 0.01 -0.11 -0.04 1.41 1.33 1zaqA2 ASN 10 H 0.00 0.16 0.01 -0.55 8.53 8.16 1zaqA2 ASN 10 HA -0.05 0.17 0.83 -0.75 4.76 4.95 1zaqA2 ASN 10 HB2 -0.22 -0.03 0.19 -0.04 2.88 2.77 1zaqA2 ASN 10 HB3 -0.19 0.07 0.04 -0.04 2.79 2.66 1zaqA2 ASN 10 HD21 -0.06 0.04 -0.01 -0.04 7.03 6.96 1zaqA2 ASN 10 HD22 -0.05 0.02 -0.06 -0.04 7.74 7.61 1zaqA2 CYS 11 H -0.01 0.19 0.06 -0.55 8.50 8.18 1zaqA2 CYS 11 HA 0.07 0.14 0.91 -0.75 4.58 4.94 1zaqA2 CYS 11 HB2 0.00 -0.03 0.02 -0.04 2.97 2.92 1zaqA2 CYS 11 HB3 0.04 0.19 0.20 -0.04 2.97 3.36 1zaqA2 GLU 12 H 0.08 0.29 0.21 -0.55 8.60 8.64 1zaqA2 GLU 12 HA 0.03 0.15 0.91 -0.75 4.29 4.62 1zaqA2 GLU 12 HB2 0.06 -0.05 0.01 -0.04 2.09 2.06 1zaqA2 GLU 12 HB3 0.03 0.21 0.28 -0.04 1.99 2.47 1zaqA2 GLU 12 HG2 0.01 -0.03 0.15 -0.04 2.34 2.43 1zaqA2 GLU 12 HG3 0.02 -0.01 0.21 -0.04 2.34 2.51 1zaqA2 TYR 13 H 0.04 0.09 -0.32 -0.55 8.29 7.55 1zaqA2 TYR 13 HA -0.06 0.00 0.38 -0.75 4.56 4.13 1zaqA2 TYR 13 HB2 -0.16 0.20 0.47 -0.04 3.06 3.53 1zaqA2 TYR 13 HB3 -0.10 0.24 -0.01 -0.04 2.98 3.07 1zaqA2 TYR 13 HD2 -0.07 -0.02 -0.08 -0.04 7.15 6.94 1zaqA2 TYR 13 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.67 1zaqA2 GLN 14 H 0.17 0.20 -0.01 -0.55 8.47 8.28 1zaqA2 GLN 14 HA -0.38 0.24 0.69 -0.75 4.36 4.16 1zaqA2 GLN 14 HB2 0.10 0.01 -0.02 -0.04 2.15 2.19 1zaqA2 GLN 14 HB3 -0.04 -0.08 0.04 -0.04 2.02 1.90 1zaqA2 GLN 14 HG2 -0.71 0.05 -0.09 -0.04 2.40 1.61 1zaqA2 GLN 14 HG3 -0.07 0.02 -0.07 -0.04 2.39 2.24 1zaqA2 GLN 14 HE21 -0.17 0.00 -0.02 -0.04 6.97 6.74 1zaqA2 GLN 14 HE22 -0.09 0.03 -0.00 -0.04 7.69 7.60 1zaqA2 CYS 15 H -0.06 0.22 0.01 -0.55 8.50 8.12 1zaqA2 CYS 15 HA 0.02 -0.07 0.58 -0.75 4.58 4.36 1zaqA2 CYS 15 HB2 -0.02 0.09 -0.23 -0.04 2.97 2.77 1zaqA2 CYS 15 HB3 -0.03 0.04 0.01 -0.04 2.97 2.96 1zaqA2 GLN 16 H 0.04 0.18 0.08 -0.55 8.47 8.22 1zaqA2 GLN 16 HA 0.02 0.22 0.86 -0.75 4.36 4.71 1zaqA2 GLN 16 HB2 0.03 0.06 0.02 -0.04 2.15 2.22 1zaqA2 GLN 16 HB3 0.02 -0.02 -0.07 -0.04 2.02 1.92 1zaqA2 GLN 16 HG2 0.04 -0.19 -0.26 -0.04 2.40 1.96 1zaqA2 GLN 16 HG3 0.05 0.04 -0.34 -0.04 2.39 2.09 1zaqA2 GLN 16 HE21 0.03 -0.02 -0.11 -0.04 6.97 6.83 1zaqA2 GLN 16 HE22 0.03 0.01 -0.08 -0.04 7.69 7.60 1zaqA2 PRO 17 HA 0.18 -0.34 0.47 -0.51 4.44 4.24 1zaqA2 PRO 17 HB2 0.08 0.06 0.15 -0.04 2.28 2.53 1zaqA2 PRO 17 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1zaqA2 PRO 17 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1zaqA2 PRO 17 HG3 -0.03 0.02 0.02 -0.04 2.03 2.00 1zaqA2 PRO 17 HD2 0.02 0.13 0.14 -0.04 3.68 3.92 1zaqA2 PRO 17 HD3 0.01 0.09 -0.58 -0.04 3.65 3.12 1zaqA2 LEU 18 H 0.11 -0.01 -0.03 -0.55 8.37 7.89 1zaqA2 LEU 18 HA 0.06 0.19 0.43 -0.75 4.35 4.28 1zaqA2 LEU 18 HB2 0.03 -0.11 0.05 -0.04 1.64 1.57 1zaqA2 LEU 18 HB3 0.05 0.18 0.37 -0.04 1.64 2.20 1zaqA2 LEU 18 HG 0.05 0.20 -0.81 -0.04 1.64 1.04 1zaqA2 LEU 18 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1zaqA2 LEU 18 HD23 0.03 -0.05 -0.26 -0.04 0.89 0.58 1zaqA2 ASN 19 H 0.00 0.32 -0.14 -0.55 8.53 8.17 1zaqA2 ASN 19 HA 0.01 0.16 0.81 -0.75 4.76 4.99 1zaqA2 ASN 19 HB2 0.02 0.03 -0.07 -0.04 2.88 2.82 1zaqA2 ASN 19 HB3 -0.00 0.22 0.20 -0.04 2.79 3.17 1zaqA2 ASN 19 HD21 -0.02 -0.05 0.09 -0.04 7.03 7.01 1zaqA2 ASN 19 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 1zaqA2 GLN 20 H -0.00 0.23 -0.03 -0.55 8.47 8.12 1zaqA2 GLN 20 HA -0.01 0.04 0.39 -0.75 4.36 4.02 1zaqA2 GLN 20 HB2 -0.02 0.05 -0.46 -0.04 2.15 1.69 1zaqA2 GLN 20 HB3 -0.03 -0.06 0.32 -0.04 2.02 2.21 1zaqA2 GLN 20 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.35 1zaqA2 GLN 20 HG3 -0.01 0.00 0.00 -0.04 2.39 2.34 1zaqA2 GLN 20 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1zaqA2 GLN 20 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 1zaqA2 THR 21 H -0.05 0.44 0.15 -0.55 8.28 8.27 1zaqA2 THR 21 HA -0.03 0.17 0.65 -0.75 4.39 4.43 1zaqA2 THR 21 HB -0.04 -0.01 0.21 -0.04 4.32 4.44 1zaqA2 THR 21 HG23 -0.02 0.01 -0.24 -0.04 1.22 0.92 1zaqA2 SER 22 H -0.08 0.09 -0.14 -0.55 8.46 7.79 1zaqA2 SER 22 HA -0.39 0.17 0.55 -0.75 4.49 4.06 1zaqA2 SER 22 HB2 -0.26 0.07 0.14 -0.04 3.95 3.86 1zaqA2 SER 22 HB3 -0.57 -0.00 0.18 -0.04 3.93 3.50 1zaqA2 TYR 23 H -0.70 0.12 0.11 -0.55 8.29 7.27 1zaqA2 TYR 23 HA 0.01 0.16 0.78 -0.75 4.56 4.76 1zaqA2 TYR 23 HB2 0.01 -0.02 0.15 -0.04 3.06 3.16 1zaqA2 TYR 23 HB3 0.01 0.04 0.19 -0.04 2.98 3.17 1zaqA2 TYR 23 HD2 0.00 0.01 -0.14 -0.04 7.15 6.98 1zaqA2 TYR 23 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 1zaqA2 LEU 24 H 0.20 0.20 0.04 -0.55 8.37 8.27 1zaqA2 LEU 24 HA 0.11 -0.02 0.32 -0.75 4.35 4.01 1zaqA2 LEU 24 HB2 0.04 0.19 0.36 -0.04 1.64 2.19 1zaqA2 LEU 24 HB3 0.06 0.09 -0.45 -0.04 1.64 1.30 1zaqA2 LEU 24 HG 0.05 0.08 -0.29 -0.04 1.64 1.44 1zaqA2 LEU 24 HD13 0.03 0.01 0.13 -0.04 0.93 1.06 1zaqA2 LEU 24 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 1zaqA2 CYS 25 H 0.10 0.14 0.13 -0.55 8.50 8.32 1zaqA2 CYS 25 HA 0.06 -0.08 0.84 -0.75 4.58 4.65 1zaqA2 CYS 25 HB2 0.17 0.03 0.09 -0.04 2.97 3.21 1zaqA2 CYS 25 HB3 0.08 0.09 0.18 -0.04 2.97 3.28 1zaqA2 VAL 26 H 0.08 0.15 -0.03 -0.55 8.24 7.90 1zaqA2 VAL 26 HA 0.04 0.23 0.74 -0.75 4.13 4.39 1zaqA2 VAL 26 HB 0.08 -0.00 -0.01 -0.04 2.12 2.15 1zaqA2 VAL 26 HG13 0.05 0.05 -0.21 -0.04 0.97 0.81 1zaqA2 VAL 26 HG23 0.14 -0.02 -0.19 -0.04 0.95 0.84 1zaqA2 CYS 27 H 0.03 0.10 0.01 -0.55 8.50 8.09 1zaqA2 CYS 27 HA -0.02 0.22 0.34 -0.75 4.58 4.37 1zaqA2 CYS 27 HB2 -0.00 0.07 0.24 -0.04 2.97 3.24 1zaqA2 CYS 27 HB3 0.05 -0.05 0.03 -0.04 2.97 2.96 1zaqA2 ALA 28 H -0.23 0.34 -0.00 -0.55 8.40 7.96 1zaqA2 ALA 28 HA -1.34 0.12 0.51 -0.75 4.34 2.87 1zaqA2 ALA 28 HB3 -0.97 0.01 -0.01 -0.04 1.41 0.39 1zaqA2 GLU 29 H -0.58 0.18 0.12 -0.55 8.60 7.77 1zaqA2 GLU 29 HA -0.23 0.09 0.38 -0.75 4.29 3.77 1zaqA2 GLU 29 HB2 -0.14 0.01 0.14 -0.04 2.09 2.06 1zaqA2 GLU 29 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 1zaqA2 GLU 29 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1zaqA2 GLU 29 HG3 -0.04 0.04 0.18 -0.04 2.34 2.48 1zaqA2 GLY 30 H -0.03 -0.11 -0.77 -0.55 8.43 6.98 1zaqA2 GLY 30 HA2 0.02 0.16 0.49 -0.51 4.01 4.17 1zaqA2 GLY 30 HA3 0.11 -0.04 0.31 -0.51 4.01 3.88 1zaqA2 PHE 31 H 0.30 0.10 0.06 -0.55 8.34 8.25 1zaqA2 PHE 31 HA 0.05 -0.12 0.38 -0.75 4.62 4.18 1zaqA2 PHE 31 HB2 -0.02 0.05 -0.26 -0.04 3.15 2.87 1zaqA2 PHE 31 HB3 0.01 -0.03 -0.17 -0.04 3.06 2.82 1zaqA2 PHE 31 HD2 -0.02 -0.10 -0.14 -0.04 7.28 6.98 1zaqA2 PHE 31 HE2 -0.01 -0.01 0.01 -0.04 7.38 7.32 1zaqA2 PHE 31 HZ -0.01 -0.01 0.00 -0.04 7.32 7.27 1zaqA2 ALA 32 H 0.06 -0.01 -0.41 -0.55 8.40 7.50 1zaqA2 ALA 32 HA 0.35 0.24 0.65 -0.75 4.34 4.83 1zaqA2 ALA 32 HB3 -0.04 -0.02 -0.02 -0.04 1.41 1.29 1zaqA2 PRO 33 HA 0.03 0.06 0.42 -0.51 4.44 4.43 1zaqA2 PRO 33 HB2 0.01 0.08 0.02 -0.04 2.28 2.35 1zaqA2 PRO 33 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1zaqA2 PRO 33 HG2 0.06 -0.01 0.09 -0.04 2.03 2.13 1zaqA2 PRO 33 HG3 0.05 0.03 0.12 -0.04 2.03 2.19 1zaqA2 PRO 33 HD2 0.18 -0.01 0.21 -0.04 3.68 4.02 1zaqA2 PRO 33 HD3 0.13 0.51 0.34 -0.04 3.65 4.59 1zaqA2 ILE 34 H -0.09 0.31 0.38 -0.55 8.25 8.31 1zaqA2 ILE 34 HA -0.08 0.13 0.62 -0.75 4.18 4.10 1zaqA2 ILE 34 HB -0.96 -0.35 0.16 -0.04 1.89 0.70 1zaqA2 ILE 34 HG12 -0.09 -0.15 0.16 -0.04 1.49 1.36 1zaqA2 ILE 34 HG13 -0.22 0.58 0.33 -0.04 1.21 1.87 1zaqA2 ILE 34 HG23 -0.05 -0.01 0.08 -0.04 0.93 0.91 1zaqA2 ILE 34 HD13 -0.15 -0.05 -0.13 -0.04 0.88 0.51 1zaqA2 PRO 35 HA -0.02 0.25 0.71 -0.51 4.44 4.87 1zaqA2 PRO 35 HB2 0.12 0.02 0.06 -0.04 2.28 2.44 1zaqA2 PRO 35 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 1zaqA2 PRO 35 HG2 0.17 0.02 0.04 -0.04 2.03 2.21 1zaqA2 PRO 35 HG3 0.06 0.06 0.01 -0.04 2.03 2.12 1zaqA2 PRO 35 HD2 0.12 0.07 0.21 -0.04 3.68 4.04 1zaqA2 PRO 35 HD3 0.00 0.23 0.14 -0.04 3.65 3.99 1zaqA2 HIS 36 H -0.62 0.01 -0.15 -0.55 8.41 7.10 1zaqA2 HIS 36 HA -0.01 0.23 0.85 -0.75 4.63 4.95 1zaqA2 HIS 36 HB2 0.00 0.00 0.04 -0.04 3.26 3.27 1zaqA2 HIS 36 HB3 -0.00 0.04 -0.01 -0.04 3.20 3.19 1zaqA2 HIS 36 HD2 -0.00 -0.01 -0.10 -0.04 6.97 6.81 1zaqA2 HIS 36 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 1zaqA2 GLU 37 H -0.34 0.01 -0.13 -0.55 8.60 7.59 1zaqA2 GLU 37 HA -0.24 0.14 0.63 -0.75 4.29 4.07 1zaqA2 GLU 37 HB2 -0.17 0.05 0.00 -0.04 2.09 1.93 1zaqA2 GLU 37 HB3 -0.25 -0.04 0.01 -0.04 1.99 1.67 1zaqA2 GLU 37 HG2 0.07 0.31 -0.24 -0.04 2.34 2.43 1zaqA2 GLU 37 HG3 -0.00 -0.25 -0.73 -0.04 2.34 1.32 1zaqA2 PRO 38 HA -0.11 0.19 0.60 -0.51 4.44 4.61 1zaqA2 PRO 38 HB2 -0.06 0.09 0.04 -0.04 2.28 2.31 1zaqA2 PRO 38 HB3 -0.06 0.07 0.06 -0.04 2.02 2.06 1zaqA2 PRO 38 HG2 -0.08 -0.02 0.11 -0.04 2.03 2.00 1zaqA2 PRO 38 HG3 -0.07 0.10 0.01 -0.04 2.03 2.02 1zaqA2 PRO 38 HD2 -0.34 0.10 0.19 -0.04 3.68 3.58 1zaqA2 PRO 38 HD3 -0.15 0.18 -0.11 -0.04 3.65 3.53 1zaqA2 HIS 39 H -0.36 0.10 0.05 -0.55 8.41 7.65 1zaqA2 HIS 39 HA 0.02 0.11 0.15 -0.75 4.63 4.16 1zaqA2 HIS 39 HB2 0.02 -0.00 0.18 -0.04 3.26 3.42 1zaqA2 HIS 39 HB3 0.03 -0.13 0.16 -0.04 3.20 3.22 1zaqA2 HIS 39 HD2 0.03 -0.07 0.08 -0.04 6.97 6.96 1zaqA2 HIS 39 HE1 0.03 0.02 -0.04 -0.04 7.75 7.71 1zaqA2 ARG 40 H -0.30 -0.12 -1.09 -0.55 8.46 6.40 1zaqA2 ARG 40 HA 0.15 0.16 0.82 -0.75 4.34 4.72 1zaqA2 ARG 40 HB2 0.12 -0.11 -0.08 -0.04 1.90 1.79 1zaqA2 ARG 40 HB3 0.09 0.00 -0.14 -0.04 1.80 1.71 1zaqA2 ARG 40 HG2 0.15 0.04 -0.01 -0.04 1.67 1.80 1zaqA2 ARG 40 HG3 0.30 0.01 -0.21 -0.04 1.67 1.73 1zaqA2 ARG 40 HD2 0.22 -0.03 -0.08 -0.04 3.22 3.29 1zaqA2 ARG 40 HD3 0.12 0.00 -0.06 -0.04 3.22 3.25 1zaqA2 CYS 41 H 0.17 0.24 0.17 -0.55 8.50 8.53 1zaqA2 CYS 41 HA 0.05 0.07 0.67 -0.75 4.58 4.62 1zaqA2 CYS 41 HB2 0.30 -0.02 -0.15 -0.04 2.97 3.06 1zaqA2 CYS 41 HB3 0.18 -0.10 -0.49 -0.04 2.97 2.51 1zaqA2 GLN 42 H 0.05 0.41 0.02 -0.55 8.47 8.40 1zaqA2 GLN 42 HA -0.03 0.19 0.61 -0.75 4.36 4.37 1zaqA2 GLN 42 HB2 -0.08 -0.03 0.13 -0.04 2.15 2.12 1zaqA2 GLN 42 HB3 -0.08 0.01 0.18 -0.04 2.02 2.10 1zaqA2 GLN 42 HG2 0.01 0.00 -0.05 -0.04 2.40 2.32 1zaqA2 GLN 42 HG3 -0.01 0.18 0.09 -0.04 2.39 2.61 1zaqA2 GLN 42 HE21 -0.01 0.07 0.00 -0.04 6.97 7.00 1zaqA2 GLN 42 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1zaqA2 MET 43 H -0.19 0.23 0.10 -0.55 8.47 8.06 1zaqA2 MET 43 HA -0.70 0.13 0.98 -0.75 4.52 4.18 1zaqA2 MET 43 HB2 -0.32 0.01 0.02 -0.04 2.15 1.82 1zaqA2 MET 43 HB3 -0.21 0.01 0.18 -0.04 2.03 1.98 1zaqA2 MET 43 HG2 -0.21 0.02 -0.01 -0.04 2.63 2.39 1zaqA2 MET 43 HG3 -0.62 -0.03 0.09 -0.04 2.56 1.95 1zaqA2 MET 43 HE3 -0.08 0.00 -0.00 -0.04 2.10 1.98 1zaqA2 PHE 44 H 0.03 0.01 -0.03 -0.55 8.34 7.80 1zaqA2 PHE 44 HA -0.06 0.17 0.28 -0.75 4.62 4.27 1zaqA2 PHE 44 HB2 -0.01 0.01 -0.46 -0.04 3.15 2.64 1zaqA2 PHE 44 HB3 -0.01 0.02 -0.08 -0.04 3.06 2.94 1zaqA2 PHE 44 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.20 1zaqA2 PHE 44 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 1zaqA2 PHE 44 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27