============================================================================= 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 -12.003 -9.719 -6.454 -99.200 -91.000 TYR 13 0.840 3.703 -8.185 2.984 -99.200 -91.000 TYR 23 0.840 -11.534 -0.526 -0.925 -99.200 -91.000 PHE 31 1.000 9.856 -4.514 0.064 -99.200 -91.000 HIS 36 0.900 4.597 10.253 -6.443 -99.200 -91.000 HIS 39 0.900 -0.939 2.631 -3.461 -99.200 -91.000 PHE 44 1.000 16.594 2.959 2.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zaqA8 GLU 1 HA -0.02 -0.01 0.18 -0.75 4.29 3.69 1zaqA8 GLU 1 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.04 1zaqA8 GLU 1 HB3 -0.02 -0.01 -0.04 -0.04 1.99 1.87 1zaqA8 GLU 1 HG2 -0.03 0.03 -0.07 -0.04 2.34 2.22 1zaqA8 GLU 1 HG3 -0.04 -0.01 -0.19 -0.04 2.34 2.06 1zaqA8 PRO 2 HA -0.02 0.16 0.59 -0.51 4.44 4.66 1zaqA8 PRO 2 HB2 -0.03 0.01 0.24 -0.04 2.28 2.45 1zaqA8 PRO 2 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1zaqA8 PRO 2 HG2 -0.03 0.01 0.06 -0.04 2.03 2.04 1zaqA8 PRO 2 HG3 -0.02 0.02 0.03 -0.04 2.03 2.02 1zaqA8 PRO 2 HD2 -0.03 0.09 0.11 -0.04 3.68 3.82 1zaqA8 PRO 2 HD3 -0.02 0.15 0.04 -0.04 3.65 3.78 1zaqA8 VAL 3 H -0.04 0.39 -0.76 -0.55 8.24 7.28 1zaqA8 VAL 3 HA -0.13 0.06 0.61 -0.75 4.13 3.91 1zaqA8 VAL 3 HB -0.08 -0.05 -0.05 -0.04 2.12 1.90 1zaqA8 VAL 3 HG13 -0.18 0.01 -0.05 -0.04 0.97 0.72 1zaqA8 VAL 3 HG23 -0.13 0.01 -0.11 -0.04 0.95 0.68 1zaqA8 ASP 4 H -0.02 0.08 0.02 -0.55 8.40 7.93 1zaqA8 ASP 4 HA 0.00 0.13 0.39 -0.75 4.63 4.39 1zaqA8 ASP 4 HB2 0.05 -0.02 0.16 -0.04 2.71 2.87 1zaqA8 ASP 4 HB3 0.04 0.07 0.12 -0.04 2.70 2.89 1zaqA8 PRO 5 HA 0.01 0.19 0.48 -0.51 4.44 4.60 1zaqA8 PRO 5 HB2 0.00 0.03 -0.01 -0.04 2.28 2.26 1zaqA8 PRO 5 HB3 -0.00 0.06 0.09 -0.04 2.02 2.12 1zaqA8 PRO 5 HG2 0.01 0.08 0.12 -0.04 2.03 2.20 1zaqA8 PRO 5 HG3 0.00 0.08 0.09 -0.04 2.03 2.17 1zaqA8 PRO 5 HD2 0.02 0.07 0.29 -0.04 3.68 4.02 1zaqA8 PRO 5 HD3 0.00 0.21 0.22 -0.04 3.65 4.04 1zaqA8 CYS 6 H 0.05 0.16 0.06 -0.55 8.50 8.22 1zaqA8 CYS 6 HA 0.05 0.17 0.42 -0.75 4.58 4.46 1zaqA8 CYS 6 HB2 0.05 0.03 0.10 -0.04 2.97 3.12 1zaqA8 CYS 6 HB3 0.08 -0.26 0.03 -0.04 2.97 2.78 1zaqA8 PHE 7 H 0.16 0.01 -0.67 -0.55 8.34 7.29 1zaqA8 PHE 7 HA 0.02 -0.01 0.16 -0.75 4.62 4.03 1zaqA8 PHE 7 HB2 -0.00 0.13 -0.21 -0.04 3.15 3.03 1zaqA8 PHE 7 HB3 -0.00 0.15 -0.16 -0.04 3.06 3.00 1zaqA8 PHE 7 HD2 0.01 -0.01 0.00 -0.04 7.28 7.24 1zaqA8 PHE 7 HE2 0.01 -0.02 0.01 -0.04 7.38 7.33 1zaqA8 PHE 7 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 1zaqA8 ARG 8 H 0.14 -0.20 -0.70 -0.55 8.46 7.14 1zaqA8 ARG 8 HA 0.03 0.17 0.72 -0.75 4.34 4.51 1zaqA8 ARG 8 HB2 -0.03 0.03 -0.11 -0.04 1.90 1.75 1zaqA8 ARG 8 HB3 -0.05 -0.10 -0.13 -0.04 1.80 1.48 1zaqA8 ARG 8 HG2 -0.29 -0.10 0.00 -0.04 1.67 1.24 1zaqA8 ARG 8 HG3 -0.25 0.28 -0.01 -0.04 1.67 1.64 1zaqA8 ARG 8 HD2 -0.11 0.26 -0.08 -0.04 3.22 3.25 1zaqA8 ARG 8 HD3 -0.23 -0.11 -0.05 -0.04 3.22 2.79 1zaqA8 ALA 9 H 0.14 -0.05 0.01 -0.55 8.40 7.95 1zaqA8 ALA 9 HA 0.12 0.22 0.60 -0.75 4.34 4.54 1zaqA8 ALA 9 HB3 0.23 0.02 -0.06 -0.04 1.41 1.55 1zaqA8 ASN 10 H 0.09 0.25 0.06 -0.55 8.53 8.39 1zaqA8 ASN 10 HA -0.00 0.15 0.90 -0.75 4.76 5.05 1zaqA8 ASN 10 HB2 -0.10 0.01 0.22 -0.04 2.88 2.97 1zaqA8 ASN 10 HB3 -0.14 0.06 0.13 -0.04 2.79 2.80 1zaqA8 ASN 10 HD21 0.05 0.02 0.02 -0.04 7.03 7.09 1zaqA8 ASN 10 HD22 0.03 0.00 -0.02 -0.04 7.74 7.71 1zaqA8 CYS 11 H 0.02 0.09 -0.06 -0.55 8.50 8.01 1zaqA8 CYS 11 HA 0.02 0.23 0.77 -0.75 4.58 4.84 1zaqA8 CYS 11 HB2 0.04 -0.00 0.01 -0.04 2.97 2.98 1zaqA8 CYS 11 HB3 0.08 0.02 0.08 -0.04 2.97 3.10 1zaqA8 GLU 12 H 0.09 0.05 0.05 -0.55 8.60 8.24 1zaqA8 GLU 12 HA 0.04 0.21 0.89 -0.75 4.29 4.68 1zaqA8 GLU 12 HB2 0.03 0.09 -0.14 -0.04 2.09 2.04 1zaqA8 GLU 12 HB3 0.12 -0.04 -0.01 -0.04 1.99 2.02 1zaqA8 GLU 12 HG2 0.01 -0.01 0.15 -0.04 2.34 2.45 1zaqA8 GLU 12 HG3 -0.02 0.07 0.14 -0.04 2.34 2.49 1zaqA8 TYR 13 H 0.13 0.07 -0.22 -0.55 8.29 7.71 1zaqA8 TYR 13 HA 0.06 0.08 0.35 -0.75 4.56 4.29 1zaqA8 TYR 13 HB2 0.13 0.36 0.18 -0.04 3.06 3.69 1zaqA8 TYR 13 HB3 0.08 -0.25 -0.32 -0.04 2.98 2.45 1zaqA8 TYR 13 HD2 0.07 -0.05 -0.04 -0.04 7.15 7.09 1zaqA8 TYR 13 HE2 0.02 0.01 -0.07 -0.04 6.85 6.77 1zaqA8 GLN 14 H 0.42 0.02 -0.13 -0.55 8.47 8.24 1zaqA8 GLN 14 HA -0.05 0.24 0.51 -0.75 4.36 4.31 1zaqA8 GLN 14 HB2 0.29 -0.12 0.07 -0.04 2.15 2.34 1zaqA8 GLN 14 HB3 0.11 -0.08 0.11 -0.04 2.02 2.13 1zaqA8 GLN 14 HG2 0.32 0.04 -0.05 -0.04 2.40 2.67 1zaqA8 GLN 14 HG3 0.17 0.03 0.02 -0.04 2.39 2.56 1zaqA8 GLN 14 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 1zaqA8 GLN 14 HE22 0.02 0.11 0.01 -0.04 7.69 7.78 1zaqA8 CYS 15 H 0.04 0.19 0.01 -0.55 8.50 8.19 1zaqA8 CYS 15 HA 0.05 -0.01 0.50 -0.75 4.58 4.37 1zaqA8 CYS 15 HB2 -0.01 0.01 -0.06 -0.04 2.97 2.87 1zaqA8 CYS 15 HB3 -0.01 0.03 0.05 -0.04 2.97 3.00 1zaqA8 GLN 16 H 0.06 0.10 0.05 -0.55 8.47 8.13 1zaqA8 GLN 16 HA 0.00 0.18 0.96 -0.75 4.36 4.75 1zaqA8 GLN 16 HB2 0.04 0.19 0.29 -0.04 2.15 2.63 1zaqA8 GLN 16 HB3 0.02 0.05 0.18 -0.04 2.02 2.23 1zaqA8 GLN 16 HG2 0.03 -0.08 -0.29 -0.04 2.40 2.02 1zaqA8 GLN 16 HG3 0.05 -0.12 0.00 -0.04 2.39 2.28 1zaqA8 GLN 16 HE21 0.03 -0.04 0.01 -0.04 6.97 6.92 1zaqA8 GLN 16 HE22 0.02 0.01 0.01 -0.04 7.69 7.69 1zaqA8 PRO 17 HA 0.03 -0.12 0.23 -0.51 4.44 4.07 1zaqA8 PRO 17 HB2 -0.19 0.05 -0.05 -0.04 2.28 2.06 1zaqA8 PRO 17 HB3 -0.56 0.02 0.06 -0.04 2.02 1.50 1zaqA8 PRO 17 HG2 -0.12 0.04 0.00 -0.04 2.03 1.91 1zaqA8 PRO 17 HG3 -0.19 0.07 0.00 -0.04 2.03 1.87 1zaqA8 PRO 17 HD2 -0.04 0.10 0.18 -0.04 3.68 3.88 1zaqA8 PRO 17 HD3 -0.05 0.30 -0.25 -0.04 3.65 3.61 1zaqA8 LEU 18 H 0.27 0.00 0.16 -0.55 8.37 8.25 1zaqA8 LEU 18 HA 0.13 -0.00 0.40 -0.75 4.35 4.12 1zaqA8 LEU 18 HB2 0.04 0.26 0.59 -0.04 1.64 2.49 1zaqA8 LEU 18 HB3 0.04 -0.04 0.11 -0.04 1.64 1.71 1zaqA8 LEU 18 HG 0.00 -0.27 -0.86 -0.04 1.64 0.47 1zaqA8 LEU 18 HD13 -0.00 0.05 -0.06 -0.04 0.93 0.88 1zaqA8 LEU 18 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1zaqA8 ASN 19 H 0.13 0.08 0.20 -0.55 8.53 8.40 1zaqA8 ASN 19 HA 0.04 0.32 0.70 -0.75 4.76 5.07 1zaqA8 ASN 19 HB2 0.07 0.17 -0.95 -0.04 2.88 2.13 1zaqA8 ASN 19 HB3 0.04 -0.33 -0.28 -0.04 2.79 2.18 1zaqA8 ASN 19 HD21 -0.03 -0.33 -0.19 -0.04 7.03 6.44 1zaqA8 ASN 19 HD22 -0.03 0.15 -0.08 -0.04 7.74 7.74 1zaqA8 GLN 20 H 0.00 0.24 0.08 -0.55 8.47 8.24 1zaqA8 GLN 20 HA -0.00 0.07 0.33 -0.75 4.36 4.00 1zaqA8 GLN 20 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 1zaqA8 GLN 20 HB3 -0.02 0.06 0.01 -0.04 2.02 2.03 1zaqA8 GLN 20 HG2 -0.00 -0.00 0.08 -0.04 2.40 2.43 1zaqA8 GLN 20 HG3 -0.01 0.02 0.07 -0.04 2.39 2.43 1zaqA8 GLN 20 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 1zaqA8 GLN 20 HE22 -0.01 0.01 0.01 -0.04 7.69 7.65 1zaqA8 THR 21 H -0.03 -0.26 -0.78 -0.55 8.28 6.67 1zaqA8 THR 21 HA -0.05 0.06 0.32 -0.75 4.39 3.96 1zaqA8 THR 21 HB -0.06 -0.02 0.18 -0.04 4.32 4.38 1zaqA8 THR 21 HG23 -0.03 -0.02 0.22 -0.04 1.22 1.35 1zaqA8 SER 22 H -0.08 -0.16 -0.00 -0.55 8.46 7.67 1zaqA8 SER 22 HA -0.42 0.16 0.49 -0.75 4.49 3.97 1zaqA8 SER 22 HB2 -0.08 -0.02 -0.42 -0.04 3.95 3.39 1zaqA8 SER 22 HB3 -0.04 0.07 0.07 -0.04 3.93 3.99 1zaqA8 TYR 23 H -0.05 -0.08 0.10 -0.55 8.29 7.71 1zaqA8 TYR 23 HA 0.02 -0.29 0.33 -0.75 4.56 3.85 1zaqA8 TYR 23 HB2 0.04 0.26 -0.07 -0.04 3.06 3.25 1zaqA8 TYR 23 HB3 0.02 -0.03 -0.10 -0.04 2.98 2.83 1zaqA8 TYR 23 HD2 0.01 -0.15 -0.18 -0.04 7.15 6.79 1zaqA8 TYR 23 HE2 -0.02 0.10 -0.02 -0.04 6.85 6.87 1zaqA8 LEU 24 H 0.15 0.22 -0.32 -0.55 8.37 7.87 1zaqA8 LEU 24 HA 0.10 0.19 0.80 -0.75 4.35 4.68 1zaqA8 LEU 24 HB2 0.05 -0.15 -0.12 -0.04 1.64 1.39 1zaqA8 LEU 24 HB3 0.06 0.29 0.07 -0.04 1.64 2.02 1zaqA8 LEU 24 HG 0.05 -0.04 -0.30 -0.04 1.64 1.32 1zaqA8 LEU 24 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.86 1zaqA8 LEU 24 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.83 1zaqA8 CYS 25 H 0.16 0.26 -0.02 -0.55 8.50 8.35 1zaqA8 CYS 25 HA 0.09 -0.27 0.60 -0.75 4.58 4.25 1zaqA8 CYS 25 HB2 0.16 0.07 0.03 -0.04 2.97 3.19 1zaqA8 CYS 25 HB3 0.11 0.10 -0.05 -0.04 2.97 3.08 1zaqA8 VAL 26 H 0.11 -0.03 -0.10 -0.55 8.24 7.67 1zaqA8 VAL 26 HA 0.08 0.19 0.40 -0.75 4.13 4.05 1zaqA8 VAL 26 HB 0.14 -0.09 0.13 -0.04 2.12 2.26 1zaqA8 VAL 26 HG13 0.04 0.06 0.09 -0.04 0.97 1.12 1zaqA8 VAL 26 HG23 0.08 0.02 0.03 -0.04 0.95 1.04 1zaqA8 CYS 27 H 0.07 0.12 0.06 -0.55 8.50 8.21 1zaqA8 CYS 27 HA 0.14 0.19 0.74 -0.75 4.58 4.90 1zaqA8 CYS 27 HB2 0.04 0.05 -0.04 -0.04 2.97 2.98 1zaqA8 CYS 27 HB3 0.06 -0.07 -0.01 -0.04 2.97 2.91 1zaqA8 ALA 28 H -0.13 0.18 0.12 -0.55 8.40 8.03 1zaqA8 ALA 28 HA -1.30 0.11 0.32 -0.75 4.34 2.72 1zaqA8 ALA 28 HB3 -0.21 0.07 -0.06 -0.04 1.41 1.17 1zaqA8 GLU 29 H -0.82 0.22 0.06 -0.55 8.60 7.51 1zaqA8 GLU 29 HA -0.32 0.22 0.92 -0.75 4.29 4.36 1zaqA8 GLU 29 HB2 -0.20 0.05 0.19 -0.04 2.09 2.09 1zaqA8 GLU 29 HB3 -0.33 0.01 -0.08 -0.04 1.99 1.54 1zaqA8 GLU 29 HG2 -0.31 -0.02 0.00 -0.04 2.34 1.97 1zaqA8 GLU 29 HG3 -0.35 0.05 -0.17 -0.04 2.34 1.83 1zaqA8 GLY 30 H -0.65 -0.08 -0.12 -0.55 8.43 7.03 1zaqA8 GLY 30 HA2 -0.19 0.07 0.30 -0.51 4.01 3.68 1zaqA8 GLY 30 HA3 -0.29 0.20 0.70 -0.51 4.01 4.11 1zaqA8 PHE 31 H -0.13 0.08 0.05 -0.55 8.34 7.79 1zaqA8 PHE 31 HA 0.07 0.09 0.92 -0.75 4.62 4.95 1zaqA8 PHE 31 HB2 -0.01 0.02 -0.00 -0.04 3.15 3.12 1zaqA8 PHE 31 HB3 0.03 -0.37 0.24 -0.04 3.06 2.91 1zaqA8 PHE 31 HD2 0.00 0.09 0.03 -0.04 7.28 7.35 1zaqA8 PHE 31 HE2 -0.00 0.11 -0.01 -0.04 7.38 7.44 1zaqA8 PHE 31 HZ 0.01 0.07 -0.03 -0.04 7.32 7.32 1zaqA8 ALA 32 H 0.25 -0.10 -0.04 -0.55 8.40 7.96 1zaqA8 ALA 32 HA 0.06 0.24 0.64 -0.75 4.34 4.52 1zaqA8 ALA 32 HB3 0.16 0.06 -0.22 -0.04 1.41 1.36 1zaqA8 PRO 33 HA 0.08 -0.20 0.46 -0.51 4.44 4.27 1zaqA8 PRO 33 HB2 0.04 0.24 0.07 -0.04 2.28 2.58 1zaqA8 PRO 33 HB3 0.06 -0.08 0.14 -0.04 2.02 2.10 1zaqA8 PRO 33 HG2 0.01 0.13 0.05 -0.04 2.03 2.18 1zaqA8 PRO 33 HG3 0.03 -0.02 0.04 -0.04 2.03 2.04 1zaqA8 PRO 33 HD2 0.01 0.20 0.07 -0.04 3.68 3.93 1zaqA8 PRO 33 HD3 0.05 0.03 -0.03 -0.04 3.65 3.65 1zaqA8 ILE 34 H 0.05 -0.18 0.23 -0.55 8.25 7.80 1zaqA8 ILE 34 HA -0.02 0.12 0.30 -0.75 4.18 3.83 1zaqA8 ILE 34 HB -0.15 -0.06 0.10 -0.04 1.89 1.74 1zaqA8 ILE 34 HG12 0.08 -0.34 0.09 -0.04 1.49 1.28 1zaqA8 ILE 34 HG13 0.04 -0.09 -0.38 -0.04 1.21 0.74 1zaqA8 ILE 34 HG23 -0.04 0.03 -0.07 -0.04 0.93 0.81 1zaqA8 ILE 34 HD13 0.09 0.01 -0.04 -0.04 0.88 0.91 1zaqA8 PRO 35 HA 0.04 0.21 0.58 -0.51 4.44 4.75 1zaqA8 PRO 35 HB2 0.14 0.04 -0.04 -0.04 2.28 2.37 1zaqA8 PRO 35 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 1zaqA8 PRO 35 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 1zaqA8 PRO 35 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 1zaqA8 PRO 35 HD2 -0.18 0.08 0.22 -0.04 3.68 3.76 1zaqA8 PRO 35 HD3 -0.03 0.19 0.10 -0.04 3.65 3.87 1zaqA8 HIS 36 H -0.00 0.11 0.01 -0.55 8.41 7.98 1zaqA8 HIS 36 HA -0.00 0.04 0.35 -0.75 4.63 4.26 1zaqA8 HIS 36 HB2 0.03 0.00 0.02 -0.04 3.26 3.27 1zaqA8 HIS 36 HB3 0.01 0.03 0.04 -0.04 3.20 3.23 1zaqA8 HIS 36 HD2 0.02 0.03 0.01 -0.04 6.97 6.99 1zaqA8 HIS 36 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 1zaqA8 GLU 37 H 0.06 -0.06 -0.79 -0.55 8.60 7.28 1zaqA8 GLU 37 HA -0.03 0.06 0.27 -0.75 4.29 3.84 1zaqA8 GLU 37 HB2 -0.07 -0.06 -0.55 -0.04 2.09 1.37 1zaqA8 GLU 37 HB3 -0.33 0.07 -0.07 -0.04 1.99 1.62 1zaqA8 GLU 37 HG2 -0.09 -0.08 0.11 -0.04 2.34 2.24 1zaqA8 GLU 37 HG3 -0.04 0.17 0.29 -0.04 2.34 2.72 1zaqA8 PRO 38 HA 0.08 -0.13 0.39 -0.51 4.44 4.26 1zaqA8 PRO 38 HB2 0.06 0.19 0.03 -0.04 2.28 2.52 1zaqA8 PRO 38 HB3 0.05 -0.05 0.13 -0.04 2.02 2.10 1zaqA8 PRO 38 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 1zaqA8 PRO 38 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1zaqA8 PRO 38 HD2 -0.05 0.11 0.15 -0.04 3.68 3.85 1zaqA8 PRO 38 HD3 -0.01 0.20 0.11 -0.04 3.65 3.91 1zaqA8 HIS 39 H 0.17 0.06 0.22 -0.55 8.41 8.31 1zaqA8 HIS 39 HA 0.07 0.07 0.32 -0.75 4.63 4.34 1zaqA8 HIS 39 HB2 0.06 -0.17 0.20 -0.04 3.26 3.32 1zaqA8 HIS 39 HB3 0.05 0.03 0.00 -0.04 3.20 3.24 1zaqA8 HIS 39 HD2 0.05 -0.12 0.05 -0.04 6.97 6.90 1zaqA8 HIS 39 HE1 0.04 -0.09 -0.10 -0.04 7.75 7.56 1zaqA8 ARG 40 H 0.27 -0.17 0.03 -0.55 8.46 8.03 1zaqA8 ARG 40 HA -0.04 0.23 0.87 -0.75 4.34 4.65 1zaqA8 ARG 40 HB2 0.24 -0.00 0.02 -0.04 1.90 2.12 1zaqA8 ARG 40 HB3 0.03 0.09 0.01 -0.04 1.80 1.89 1zaqA8 ARG 40 HG2 -0.56 0.23 -0.21 -0.04 1.67 1.09 1zaqA8 ARG 40 HG3 -0.00 -0.03 -0.07 -0.04 1.67 1.53 1zaqA8 ARG 40 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.11 1zaqA8 ARG 40 HD3 -0.07 -0.00 0.08 -0.04 3.22 3.19 1zaqA8 CYS 41 H 0.11 -0.07 0.21 -0.55 8.50 8.21 1zaqA8 CYS 41 HA 0.07 -0.08 0.28 -0.75 4.58 4.09 1zaqA8 CYS 41 HB2 0.06 0.23 0.00 -0.04 2.97 3.23 1zaqA8 CYS 41 HB3 0.18 -0.27 -0.08 -0.04 2.97 2.76 1zaqA8 GLN 42 H 0.04 -0.17 0.03 -0.55 8.47 7.83 1zaqA8 GLN 42 HA -0.10 0.20 0.52 -0.75 4.36 4.23 1zaqA8 GLN 42 HB2 -0.03 0.04 0.20 -0.04 2.15 2.32 1zaqA8 GLN 42 HB3 -0.04 0.09 -0.01 -0.04 2.02 2.02 1zaqA8 GLN 42 HG2 0.01 -0.12 -0.25 -0.04 2.40 2.00 1zaqA8 GLN 42 HG3 0.03 0.06 -0.16 -0.04 2.39 2.28 1zaqA8 GLN 42 HE21 0.01 0.12 -0.12 -0.04 6.97 6.93 1zaqA8 GLN 42 HE22 -0.05 -0.03 0.00 -0.04 7.69 7.57 1zaqA8 MET 43 H -0.11 -0.13 0.10 -0.55 8.47 7.78 1zaqA8 MET 43 HA 0.16 -0.06 0.48 -0.75 4.52 4.35 1zaqA8 MET 43 HB2 -0.17 0.07 -0.47 -0.04 2.15 1.53 1zaqA8 MET 43 HB3 -0.03 0.07 0.09 -0.04 2.03 2.11 1zaqA8 MET 43 HG2 0.09 0.06 0.07 -0.04 2.63 2.81 1zaqA8 MET 43 HG3 -0.83 -0.05 0.00 -0.04 2.56 1.64 1zaqA8 MET 43 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 1zaqA8 PHE 44 H 0.38 0.06 -0.05 -0.55 8.34 8.18 1zaqA8 PHE 44 HA 0.04 0.09 0.03 -0.75 4.62 4.03 1zaqA8 PHE 44 HB2 0.06 0.16 -0.16 -0.04 3.15 3.16 1zaqA8 PHE 44 HB3 0.07 0.02 -0.02 -0.04 3.06 3.09 1zaqA8 PHE 44 HD2 0.02 0.01 -0.02 -0.04 7.28 7.25 1zaqA8 PHE 44 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 1zaqA8 PHE 44 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27