============================================================================= 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 -7.857 -6.538 -9.969 -99.200 -91.000 TYR 13 0.840 3.422 -7.657 4.115 -99.200 -91.000 TYR 23 0.840 -9.275 2.124 -3.627 -99.200 -91.000 PHE 31 1.000 9.669 -4.548 0.311 -99.200 -91.000 HIS 36 0.900 4.991 8.981 -6.131 -99.200 -91.000 HIS 39 0.900 -1.038 1.951 -4.759 -99.200 -91.000 PHE 44 1.000 16.557 3.060 1.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zaqA7 GLU 1 HA -0.02 -0.03 0.19 -0.75 4.29 3.68 1zaqA7 GLU 1 HB2 0.02 -0.04 0.00 -0.04 2.09 2.03 1zaqA7 GLU 1 HB3 0.01 0.06 -0.15 -0.04 1.99 1.87 1zaqA7 GLU 1 HG2 -0.01 0.00 0.01 -0.04 2.34 2.31 1zaqA7 GLU 1 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.29 1zaqA7 PRO 2 HA 0.15 -0.03 0.39 -0.51 4.44 4.44 1zaqA7 PRO 2 HB2 0.03 0.03 0.05 -0.04 2.28 2.36 1zaqA7 PRO 2 HB3 0.01 0.00 0.10 -0.04 2.02 2.10 1zaqA7 PRO 2 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1zaqA7 PRO 2 HG3 -0.05 0.02 0.08 -0.04 2.03 2.05 1zaqA7 PRO 2 HD2 -0.01 0.09 0.12 -0.04 3.68 3.83 1zaqA7 PRO 2 HD3 -0.06 0.12 0.15 -0.04 3.65 3.82 1zaqA7 VAL 3 H 0.26 0.12 0.26 -0.55 8.24 8.33 1zaqA7 VAL 3 HA 0.04 0.19 0.82 -0.75 4.13 4.42 1zaqA7 VAL 3 HB 0.05 -0.03 0.09 -0.04 2.12 2.19 1zaqA7 VAL 3 HG13 0.00 -0.02 0.12 -0.04 0.97 1.03 1zaqA7 VAL 3 HG23 0.05 0.09 -0.08 -0.04 0.95 0.97 1zaqA7 ASP 4 H 0.12 0.06 -0.14 -0.55 8.40 7.89 1zaqA7 ASP 4 HA -0.02 0.28 0.80 -0.75 4.63 4.93 1zaqA7 ASP 4 HB2 -0.14 -0.05 -0.16 -0.04 2.71 2.32 1zaqA7 ASP 4 HB3 -0.08 -0.11 -0.30 -0.04 2.70 2.17 1zaqA7 PRO 5 HA -0.01 0.06 0.30 -0.51 4.44 4.28 1zaqA7 PRO 5 HB2 -0.05 0.06 -0.06 -0.04 2.28 2.19 1zaqA7 PRO 5 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1zaqA7 PRO 5 HG2 -0.06 0.07 -0.02 -0.04 2.03 1.98 1zaqA7 PRO 5 HG3 -0.05 0.05 0.04 -0.04 2.03 2.02 1zaqA7 PRO 5 HD2 -0.05 0.17 0.12 -0.04 3.68 3.88 1zaqA7 PRO 5 HD3 -0.03 0.20 0.12 -0.04 3.65 3.90 1zaqA7 CYS 6 H -0.03 0.06 -0.80 -0.55 8.50 7.18 1zaqA7 CYS 6 HA 0.01 0.17 0.83 -0.75 4.58 4.83 1zaqA7 CYS 6 HB2 -0.03 -0.08 -0.11 -0.04 2.97 2.70 1zaqA7 CYS 6 HB3 -0.03 0.11 0.12 -0.04 2.97 3.12 1zaqA7 PHE 7 H 0.13 0.41 -0.14 -0.55 8.34 8.19 1zaqA7 PHE 7 HA -0.05 -0.02 0.25 -0.75 4.62 4.04 1zaqA7 PHE 7 HB2 -0.04 0.03 0.14 -0.04 3.15 3.24 1zaqA7 PHE 7 HB3 -0.05 -0.05 0.06 -0.04 3.06 2.97 1zaqA7 PHE 7 HD2 -0.05 -0.10 -0.17 -0.04 7.28 6.92 1zaqA7 PHE 7 HE2 -0.03 0.04 -0.04 -0.04 7.38 7.30 1zaqA7 PHE 7 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 1zaqA7 ARG 8 H 0.14 0.03 -0.33 -0.55 8.46 7.76 1zaqA7 ARG 8 HA -0.01 -0.06 0.34 -0.75 4.34 3.85 1zaqA7 ARG 8 HB2 -0.13 -0.01 0.00 -0.04 1.90 1.71 1zaqA7 ARG 8 HB3 -0.02 -0.02 0.06 -0.04 1.80 1.78 1zaqA7 ARG 8 HG2 0.00 0.02 -0.12 -0.04 1.67 1.54 1zaqA7 ARG 8 HG3 -0.02 0.02 0.02 -0.04 1.67 1.64 1zaqA7 ARG 8 HD2 0.05 -0.07 0.01 -0.04 3.22 3.17 1zaqA7 ARG 8 HD3 0.01 0.05 0.01 -0.04 3.22 3.24 1zaqA7 ALA 9 H -0.23 0.03 0.26 -0.55 8.40 7.92 1zaqA7 ALA 9 HA -0.10 -0.08 0.35 -0.75 4.34 3.76 1zaqA7 ALA 9 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.25 1zaqA7 ASN 10 H -0.16 -0.02 0.10 -0.55 8.53 7.91 1zaqA7 ASN 10 HA -0.24 -0.01 0.27 -0.75 4.76 4.03 1zaqA7 ASN 10 HB2 -0.30 -0.08 0.15 -0.04 2.88 2.60 1zaqA7 ASN 10 HB3 -0.30 0.06 0.05 -0.04 2.79 2.56 1zaqA7 ASN 10 HD21 -0.16 -0.03 0.05 -0.04 7.03 6.85 1zaqA7 ASN 10 HD22 -0.23 -0.01 0.03 -0.04 7.74 7.49 1zaqA7 CYS 11 H -0.11 0.09 0.15 -0.55 8.50 8.09 1zaqA7 CYS 11 HA -0.03 0.17 0.71 -0.75 4.58 4.68 1zaqA7 CYS 11 HB2 -0.01 0.23 0.08 -0.04 2.97 3.23 1zaqA7 CYS 11 HB3 -0.04 -0.11 -0.04 -0.04 2.97 2.74 1zaqA7 GLU 12 H -0.01 0.21 -0.11 -0.55 8.60 8.14 1zaqA7 GLU 12 HA -0.06 0.21 0.81 -0.75 4.29 4.50 1zaqA7 GLU 12 HB2 -0.07 0.07 0.02 -0.04 2.09 2.07 1zaqA7 GLU 12 HB3 -0.06 -0.05 -0.01 -0.04 1.99 1.82 1zaqA7 GLU 12 HG2 -0.17 -0.06 0.10 -0.04 2.34 2.18 1zaqA7 GLU 12 HG3 -0.09 -0.03 0.19 -0.04 2.34 2.37 1zaqA7 TYR 13 H -0.00 0.07 -0.50 -0.55 8.29 7.31 1zaqA7 TYR 13 HA -0.09 0.03 0.27 -0.75 4.56 4.01 1zaqA7 TYR 13 HB2 -0.22 0.20 -0.03 -0.04 3.06 2.97 1zaqA7 TYR 13 HB3 -0.12 0.08 -0.37 -0.04 2.98 2.54 1zaqA7 TYR 13 HD2 -0.09 0.03 0.08 -0.04 7.15 7.14 1zaqA7 TYR 13 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1zaqA7 GLN 14 H 0.34 0.37 -0.06 -0.55 8.47 8.58 1zaqA7 GLN 14 HA -0.17 0.18 0.92 -0.75 4.36 4.54 1zaqA7 GLN 14 HB2 0.06 -0.01 -0.01 -0.04 2.15 2.15 1zaqA7 GLN 14 HB3 0.19 -0.03 0.12 -0.04 2.02 2.26 1zaqA7 GLN 14 HG2 0.03 0.01 -0.18 -0.04 2.40 2.22 1zaqA7 GLN 14 HG3 -0.06 0.05 0.00 -0.04 2.39 2.34 1zaqA7 GLN 14 HE21 0.24 0.01 -0.04 -0.04 6.97 7.14 1zaqA7 GLN 14 HE22 0.14 -0.02 -0.04 -0.04 7.69 7.72 1zaqA7 CYS 15 H -0.04 0.21 0.08 -0.55 8.50 8.20 1zaqA7 CYS 15 HA 0.04 -0.02 0.80 -0.75 4.58 4.65 1zaqA7 CYS 15 HB2 0.01 0.14 0.07 -0.04 2.97 3.16 1zaqA7 CYS 15 HB3 -0.01 -0.07 0.05 -0.04 2.97 2.90 1zaqA7 GLN 16 H 0.05 0.26 0.36 -0.55 8.47 8.60 1zaqA7 GLN 16 HA 0.03 0.16 0.91 -0.75 4.36 4.71 1zaqA7 GLN 16 HB2 0.04 -0.09 -0.02 -0.04 2.15 2.04 1zaqA7 GLN 16 HB3 0.04 -0.02 0.17 -0.04 2.02 2.17 1zaqA7 GLN 16 HG2 0.03 0.05 0.05 -0.04 2.40 2.48 1zaqA7 GLN 16 HG3 0.02 0.04 0.07 -0.04 2.39 2.48 1zaqA7 GLN 16 HE21 0.02 0.03 0.00 -0.04 6.97 6.98 1zaqA7 GLN 16 HE22 0.02 -0.05 -0.01 -0.04 7.69 7.61 1zaqA7 PRO 17 HA 0.15 -0.21 0.40 -0.51 4.44 4.27 1zaqA7 PRO 17 HB2 0.06 0.03 -0.06 -0.04 2.28 2.27 1zaqA7 PRO 17 HB3 0.06 0.01 0.08 -0.04 2.02 2.13 1zaqA7 PRO 17 HG2 0.02 0.02 -0.00 -0.04 2.03 2.03 1zaqA7 PRO 17 HG3 0.01 0.07 0.01 -0.04 2.03 2.09 1zaqA7 PRO 17 HD2 0.02 0.18 0.02 -0.04 3.68 3.86 1zaqA7 PRO 17 HD3 0.03 -0.01 -0.57 -0.04 3.65 3.06 1zaqA7 LEU 18 H 0.16 -0.00 0.36 -0.55 8.37 8.34 1zaqA7 LEU 18 HA 0.06 0.22 0.55 -0.75 4.35 4.42 1zaqA7 LEU 18 HB2 0.04 0.31 0.12 -0.04 1.64 2.06 1zaqA7 LEU 18 HB3 0.03 -0.04 0.17 -0.04 1.64 1.76 1zaqA7 LEU 18 HG 0.07 0.00 0.02 -0.04 1.64 1.70 1zaqA7 LEU 18 HD13 0.05 0.04 -0.27 -0.04 0.93 0.70 1zaqA7 LEU 18 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1zaqA7 ASN 19 H 0.03 0.10 -0.10 -0.55 8.53 8.00 1zaqA7 ASN 19 HA 0.02 0.30 0.75 -0.75 4.76 5.08 1zaqA7 ASN 19 HB2 0.02 0.16 -0.06 -0.04 2.88 2.97 1zaqA7 ASN 19 HB3 -0.00 -0.12 -0.17 -0.04 2.79 2.45 1zaqA7 ASN 19 HD21 -0.03 -0.09 -0.22 -0.04 7.03 6.65 1zaqA7 ASN 19 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.66 1zaqA7 GLN 20 H 0.00 0.09 -0.35 -0.55 8.47 7.67 1zaqA7 GLN 20 HA -0.00 0.09 0.29 -0.75 4.36 3.98 1zaqA7 GLN 20 HB2 -0.02 0.00 -0.43 -0.04 2.15 1.66 1zaqA7 GLN 20 HB3 -0.02 -0.07 0.10 -0.04 2.02 1.99 1zaqA7 GLN 20 HG2 -0.00 -0.06 0.13 -0.04 2.40 2.42 1zaqA7 GLN 20 HG3 -0.01 0.19 0.24 -0.04 2.39 2.77 1zaqA7 GLN 20 HE21 -0.01 0.03 0.03 -0.04 6.97 6.98 1zaqA7 GLN 20 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.61 1zaqA7 THR 21 H -0.03 0.18 -0.02 -0.55 8.28 7.86 1zaqA7 THR 21 HA -0.01 0.25 0.89 -0.75 4.39 4.76 1zaqA7 THR 21 HB -0.03 0.01 0.20 -0.04 4.32 4.46 1zaqA7 THR 21 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 1zaqA7 SER 22 H -0.04 -0.01 -0.22 -0.55 8.46 7.65 1zaqA7 SER 22 HA -0.09 0.15 0.44 -0.75 4.49 4.25 1zaqA7 SER 22 HB2 -0.17 0.06 -0.38 -0.04 3.95 3.42 1zaqA7 SER 22 HB3 -0.30 0.05 0.08 -0.04 3.93 3.71 1zaqA7 TYR 23 H -0.78 0.32 0.19 -0.55 8.29 7.47 1zaqA7 TYR 23 HA 0.02 -0.08 0.98 -0.75 4.56 4.72 1zaqA7 TYR 23 HB2 0.03 0.15 0.02 -0.04 3.06 3.22 1zaqA7 TYR 23 HB3 0.02 0.01 -0.01 -0.04 2.98 2.96 1zaqA7 TYR 23 HD2 0.04 0.05 -0.20 -0.04 7.15 6.99 1zaqA7 TYR 23 HE2 0.05 0.03 0.00 -0.04 6.85 6.89 1zaqA7 LEU 24 H 0.15 0.26 -0.00 -0.55 8.37 8.22 1zaqA7 LEU 24 HA 0.11 0.18 0.75 -0.75 4.35 4.63 1zaqA7 LEU 24 HB2 0.00 -0.11 -0.33 -0.04 1.64 1.16 1zaqA7 LEU 24 HB3 0.03 0.06 -0.09 -0.04 1.64 1.61 1zaqA7 LEU 24 HG -0.01 -0.06 -0.01 -0.04 1.64 1.52 1zaqA7 LEU 24 HD13 0.03 0.12 -0.13 -0.04 0.93 0.91 1zaqA7 LEU 24 HD23 -0.04 0.07 0.21 -0.04 0.89 1.09 1zaqA7 CYS 25 H 0.11 0.47 0.31 -0.55 8.50 8.84 1zaqA7 CYS 25 HA 0.07 -0.12 1.04 -0.75 4.58 4.82 1zaqA7 CYS 25 HB2 0.07 0.02 0.02 -0.04 2.97 3.04 1zaqA7 CYS 25 HB3 0.17 0.07 0.10 -0.04 2.97 3.26 1zaqA7 VAL 26 H 0.07 0.45 0.22 -0.55 8.24 8.43 1zaqA7 VAL 26 HA 0.04 0.16 0.73 -0.75 4.13 4.31 1zaqA7 VAL 26 HB 0.07 0.09 0.14 -0.04 2.12 2.37 1zaqA7 VAL 26 HG13 0.02 -0.01 0.05 -0.04 0.97 0.99 1zaqA7 VAL 26 HG23 0.05 0.05 -0.05 -0.04 0.95 0.96 1zaqA7 CYS 27 H 0.01 0.15 0.04 -0.55 8.50 8.16 1zaqA7 CYS 27 HA -0.06 0.17 0.66 -0.75 4.58 4.60 1zaqA7 CYS 27 HB2 -0.01 0.27 0.15 -0.04 2.97 3.35 1zaqA7 CYS 27 HB3 -0.03 -0.16 0.09 -0.04 2.97 2.82 1zaqA7 ALA 28 H -0.31 0.12 -0.05 -0.55 8.40 7.61 1zaqA7 ALA 28 HA -2.20 0.24 0.83 -0.75 4.34 2.45 1zaqA7 ALA 28 HB3 -0.71 0.02 0.10 -0.04 1.41 0.78 1zaqA7 GLU 29 H -0.33 0.15 0.12 -0.55 8.60 7.99 1zaqA7 GLU 29 HA -0.10 0.12 0.40 -0.75 4.29 3.95 1zaqA7 GLU 29 HB2 -0.04 -0.01 0.14 -0.04 2.09 2.15 1zaqA7 GLU 29 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.94 1zaqA7 GLU 29 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1zaqA7 GLU 29 HG3 -0.01 0.03 0.13 -0.04 2.34 2.44 1zaqA7 GLY 30 H 0.12 -0.13 -0.68 -0.55 8.43 7.20 1zaqA7 GLY 30 HA2 0.02 0.20 0.50 -0.51 4.01 4.23 1zaqA7 GLY 30 HA3 0.05 -0.07 0.30 -0.51 4.01 3.79 1zaqA7 PHE 31 H 0.00 0.12 0.07 -0.55 8.34 7.99 1zaqA7 PHE 31 HA 0.04 -0.22 0.52 -0.75 4.62 4.20 1zaqA7 PHE 31 HB2 -0.05 0.14 -0.16 -0.04 3.15 3.04 1zaqA7 PHE 31 HB3 -0.00 -0.03 0.04 -0.04 3.06 3.03 1zaqA7 PHE 31 HD2 -0.04 -0.19 -0.09 -0.04 7.28 6.92 1zaqA7 PHE 31 HE2 -0.02 0.06 0.00 -0.04 7.38 7.38 1zaqA7 PHE 31 HZ 0.00 0.06 0.01 -0.04 7.32 7.36 1zaqA7 ALA 32 H 0.12 -0.12 0.10 -0.55 8.40 7.95 1zaqA7 ALA 32 HA 0.05 0.24 0.51 -0.75 4.34 4.38 1zaqA7 ALA 32 HB3 0.18 0.03 -0.05 -0.04 1.41 1.52 1zaqA7 PRO 33 HA 0.04 -0.12 0.51 -0.51 4.44 4.37 1zaqA7 PRO 33 HB2 -0.00 0.14 0.06 -0.04 2.28 2.44 1zaqA7 PRO 33 HB3 0.02 -0.02 0.11 -0.04 2.02 2.08 1zaqA7 PRO 33 HG2 0.00 0.03 0.10 -0.04 2.03 2.13 1zaqA7 PRO 33 HG3 0.01 0.06 0.10 -0.04 2.03 2.17 1zaqA7 PRO 33 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 1zaqA7 PRO 33 HD3 0.04 0.51 0.36 -0.04 3.65 4.52 1zaqA7 ILE 34 H -0.01 -0.05 0.29 -0.55 8.25 7.93 1zaqA7 ILE 34 HA -0.07 0.08 0.29 -0.75 4.18 3.73 1zaqA7 ILE 34 HB -0.27 0.10 0.18 -0.04 1.89 1.86 1zaqA7 ILE 34 HG12 -0.04 0.06 -0.02 -0.04 1.49 1.46 1zaqA7 ILE 34 HG13 -0.01 -0.20 0.21 -0.04 1.21 1.17 1zaqA7 ILE 34 HG23 -0.94 0.01 0.05 -0.04 0.93 0.01 1zaqA7 ILE 34 HD13 -0.01 0.01 0.03 -0.04 0.88 0.86 1zaqA7 PRO 35 HA 0.02 0.23 0.56 -0.51 4.44 4.74 1zaqA7 PRO 35 HB2 0.23 0.01 0.15 -0.04 2.28 2.63 1zaqA7 PRO 35 HB3 0.08 0.04 0.12 -0.04 2.02 2.23 1zaqA7 PRO 35 HG2 0.22 0.02 0.04 -0.04 2.03 2.27 1zaqA7 PRO 35 HG3 0.09 0.05 0.02 -0.04 2.03 2.15 1zaqA7 PRO 35 HD2 -0.01 0.07 0.16 -0.04 3.68 3.87 1zaqA7 PRO 35 HD3 0.01 0.17 0.05 -0.04 3.65 3.84 1zaqA7 HIS 36 H -0.36 -0.06 -0.80 -0.55 8.41 6.65 1zaqA7 HIS 36 HA -0.02 0.12 0.43 -0.75 4.63 4.41 1zaqA7 HIS 36 HB2 -0.01 -0.01 -0.08 -0.04 3.26 3.13 1zaqA7 HIS 36 HB3 -0.00 0.12 0.04 -0.04 3.20 3.32 1zaqA7 HIS 36 HD2 0.02 0.03 -0.12 -0.04 6.97 6.86 1zaqA7 HIS 36 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 1zaqA7 GLU 37 H -0.53 -0.06 -0.04 -0.55 8.60 7.43 1zaqA7 GLU 37 HA -0.22 0.31 0.91 -0.75 4.29 4.53 1zaqA7 GLU 37 HB2 -0.07 -0.08 0.14 -0.04 2.09 2.04 1zaqA7 GLU 37 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.92 1zaqA7 GLU 37 HG2 0.05 0.10 -0.30 -0.04 2.34 2.14 1zaqA7 GLU 37 HG3 0.21 -0.02 -0.09 -0.04 2.34 2.40 1zaqA7 PRO 38 HA -0.03 0.03 0.70 -0.51 4.44 4.63 1zaqA7 PRO 38 HB2 -0.03 0.07 0.27 -0.04 2.28 2.54 1zaqA7 PRO 38 HB3 -0.03 0.02 0.06 -0.04 2.02 2.03 1zaqA7 PRO 38 HG2 -0.08 0.02 0.08 -0.04 2.03 2.01 1zaqA7 PRO 38 HG3 -0.06 0.05 -0.07 -0.04 2.03 1.91 1zaqA7 PRO 38 HD2 -0.20 0.13 0.18 -0.04 3.68 3.74 1zaqA7 PRO 38 HD3 -0.11 0.22 -0.56 -0.04 3.65 3.15 1zaqA7 HIS 39 H 0.19 -0.02 0.03 -0.55 8.41 8.07 1zaqA7 HIS 39 HA 0.01 0.13 0.17 -0.75 4.63 4.18 1zaqA7 HIS 39 HB2 0.02 0.12 0.08 -0.04 3.26 3.45 1zaqA7 HIS 39 HB3 0.04 0.13 0.09 -0.04 3.20 3.41 1zaqA7 HIS 39 HD2 -0.01 -0.04 -0.47 -0.04 6.97 6.40 1zaqA7 HIS 39 HE1 0.04 -0.04 -0.06 -0.04 7.75 7.65 1zaqA7 ARG 40 H 0.13 -0.14 0.16 -0.55 8.46 8.05 1zaqA7 ARG 40 HA -0.03 0.09 0.51 -0.75 4.34 4.16 1zaqA7 ARG 40 HB2 -0.06 0.04 -0.39 -0.04 1.90 1.45 1zaqA7 ARG 40 HB3 0.05 0.00 0.00 -0.04 1.80 1.82 1zaqA7 ARG 40 HG2 -0.02 -0.01 0.08 -0.04 1.67 1.67 1zaqA7 ARG 40 HG3 -0.13 0.09 0.05 -0.04 1.67 1.64 1zaqA7 ARG 40 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 1zaqA7 ARG 40 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1zaqA7 CYS 41 H 0.08 -0.06 0.25 -0.55 8.50 8.23 1zaqA7 CYS 41 HA 0.08 -0.03 0.50 -0.75 4.58 4.37 1zaqA7 CYS 41 HB2 0.06 0.08 -0.59 -0.04 2.97 2.48 1zaqA7 CYS 41 HB3 0.31 -0.22 0.07 -0.04 2.97 3.08 1zaqA7 GLN 42 H 0.14 0.33 0.18 -0.55 8.47 8.57 1zaqA7 GLN 42 HA 0.10 0.26 0.81 -0.75 4.36 4.77 1zaqA7 GLN 42 HB2 0.06 -0.03 -0.05 -0.04 2.15 2.09 1zaqA7 GLN 42 HB3 0.04 0.02 0.10 -0.04 2.02 2.15 1zaqA7 GLN 42 HG2 0.05 0.04 0.11 -0.04 2.40 2.55 1zaqA7 GLN 42 HG3 0.05 0.02 -0.09 -0.04 2.39 2.32 1zaqA7 GLN 42 HE21 0.05 -0.03 -0.05 -0.04 6.97 6.90 1zaqA7 GLN 42 HE22 0.06 -0.00 -0.02 -0.04 7.69 7.69 1zaqA7 MET 43 H 0.33 0.05 0.04 -0.55 8.47 8.34 1zaqA7 MET 43 HA -0.66 -0.15 0.48 -0.75 4.52 3.43 1zaqA7 MET 43 HB2 0.08 0.02 -0.13 -0.04 2.15 2.08 1zaqA7 MET 43 HB3 -0.10 0.16 0.18 -0.04 2.03 2.23 1zaqA7 MET 43 HG2 -0.69 -0.01 0.00 -0.04 2.63 1.89 1zaqA7 MET 43 HG3 -0.94 -0.02 0.04 -0.04 2.56 1.59 1zaqA7 MET 43 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 1zaqA7 PHE 44 H -0.03 -0.17 0.12 -0.55 8.34 7.70 1zaqA7 PHE 44 HA -0.07 0.15 0.16 -0.75 4.62 4.11 1zaqA7 PHE 44 HB2 -0.08 -0.06 0.06 -0.04 3.15 3.03 1zaqA7 PHE 44 HB3 -0.12 0.01 0.06 -0.04 3.06 2.98 1zaqA7 PHE 44 HD2 -0.05 -0.02 0.00 -0.04 7.28 7.18 1zaqA7 PHE 44 HE2 -0.02 0.01 -0.00 -0.04 7.38 7.33 1zaqA7 PHE 44 HZ -0.02 0.01 0.00 -0.04 7.32 7.27