============================================================================= 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 -10.886 -7.064 -6.624 -99.200 -91.000 TYR 13 0.840 3.500 -7.446 3.630 -99.200 -91.000 TYR 23 0.840 -11.708 0.324 -1.875 -99.200 -91.000 PHE 31 1.000 9.623 -3.835 0.823 -99.200 -91.000 HIS 36 0.900 6.805 10.611 -3.950 -99.200 -91.000 HIS 39 0.900 -0.015 2.213 -5.262 -99.200 -91.000 PHE 44 1.000 14.049 2.564 5.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zaqA5 GLU 1 HA -0.04 -0.01 0.11 -0.75 4.29 3.61 1zaqA5 GLU 1 HB2 -0.07 -0.02 0.06 -0.04 2.09 2.02 1zaqA5 GLU 1 HB3 -0.06 -0.05 0.11 -0.04 1.99 1.96 1zaqA5 GLU 1 HG2 -0.03 0.01 0.02 -0.04 2.34 2.29 1zaqA5 GLU 1 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 1zaqA5 PRO 2 HA -0.02 0.01 0.46 -0.51 4.44 4.38 1zaqA5 PRO 2 HB2 0.01 0.00 0.19 -0.04 2.28 2.44 1zaqA5 PRO 2 HB3 0.02 0.02 0.13 -0.04 2.02 2.14 1zaqA5 PRO 2 HG2 -0.00 -0.00 0.11 -0.04 2.03 2.10 1zaqA5 PRO 2 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1zaqA5 PRO 2 HD2 -0.02 0.04 0.14 -0.04 3.68 3.80 1zaqA5 PRO 2 HD3 -0.03 0.25 0.13 -0.04 3.65 3.97 1zaqA5 VAL 3 H -0.03 0.24 0.34 -0.55 8.24 8.25 1zaqA5 VAL 3 HA 0.01 0.15 0.67 -0.75 4.13 4.21 1zaqA5 VAL 3 HB -0.02 0.03 -0.28 -0.04 2.12 1.81 1zaqA5 VAL 3 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.85 1zaqA5 VAL 3 HG23 -0.00 -0.02 0.11 -0.04 0.95 0.99 1zaqA5 ASP 4 H 0.06 0.12 0.12 -0.55 8.40 8.15 1zaqA5 ASP 4 HA 0.06 0.26 0.94 -0.75 4.63 5.14 1zaqA5 ASP 4 HB2 0.29 -0.04 0.10 -0.04 2.71 3.02 1zaqA5 ASP 4 HB3 0.19 -0.07 -0.00 -0.04 2.70 2.77 1zaqA5 PRO 5 HA 0.01 0.12 0.34 -0.51 4.44 4.39 1zaqA5 PRO 5 HB2 -0.02 -0.09 0.11 -0.04 2.28 2.24 1zaqA5 PRO 5 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 1zaqA5 PRO 5 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 1zaqA5 PRO 5 HG3 0.01 0.11 0.07 -0.04 2.03 2.18 1zaqA5 PRO 5 HD2 0.05 0.08 0.15 -0.04 3.68 3.92 1zaqA5 PRO 5 HD3 0.03 0.26 0.18 -0.04 3.65 4.07 1zaqA5 CYS 6 H -0.03 0.13 -0.08 -0.55 8.50 7.98 1zaqA5 CYS 6 HA -0.29 0.32 0.91 -0.75 4.58 4.76 1zaqA5 CYS 6 HB2 -0.09 -0.08 0.10 -0.04 2.97 2.86 1zaqA5 CYS 6 HB3 -0.19 -0.02 0.12 -0.04 2.97 2.84 1zaqA5 PHE 7 H -0.03 0.38 -0.29 -0.55 8.34 7.86 1zaqA5 PHE 7 HA -0.05 0.01 0.37 -0.75 4.62 4.20 1zaqA5 PHE 7 HB2 -0.04 0.06 0.05 -0.04 3.15 3.18 1zaqA5 PHE 7 HB3 -0.04 0.01 0.06 -0.04 3.06 3.05 1zaqA5 PHE 7 HD2 -0.06 0.05 -0.20 -0.04 7.28 7.03 1zaqA5 PHE 7 HE2 -0.05 0.05 -0.02 -0.04 7.38 7.31 1zaqA5 PHE 7 HZ -0.05 0.03 -0.02 -0.04 7.32 7.24 1zaqA5 ARG 8 H -0.98 0.02 -0.76 -0.55 8.46 6.18 1zaqA5 ARG 8 HA -0.55 0.06 0.27 -0.75 4.34 3.37 1zaqA5 ARG 8 HB2 -0.52 -0.04 -0.03 -0.04 1.90 1.28 1zaqA5 ARG 8 HB3 -0.86 0.00 -0.07 -0.04 1.80 0.84 1zaqA5 ARG 8 HG2 -0.47 0.06 0.01 -0.04 1.67 1.22 1zaqA5 ARG 8 HG3 -0.60 0.02 0.03 -0.04 1.67 1.07 1zaqA5 ARG 8 HD2 -1.31 -0.03 -0.00 -0.04 3.22 1.83 1zaqA5 ARG 8 HD3 -0.61 -0.04 0.01 -0.04 3.22 2.54 1zaqA5 ALA 9 H -0.17 0.24 -0.63 -0.55 8.40 7.29 1zaqA5 ALA 9 HA 0.09 0.14 0.49 -0.75 4.34 4.31 1zaqA5 ALA 9 HB3 0.13 -0.04 -0.11 -0.04 1.41 1.36 1zaqA5 ASN 10 H 0.00 0.18 -0.01 -0.55 8.53 8.16 1zaqA5 ASN 10 HA 0.01 -0.09 0.36 -0.75 4.76 4.28 1zaqA5 ASN 10 HB2 -0.07 0.14 0.00 -0.04 2.88 2.90 1zaqA5 ASN 10 HB3 -0.09 0.00 0.05 -0.04 2.79 2.71 1zaqA5 ASN 10 HD21 -0.07 0.00 -0.04 -0.04 7.03 6.87 1zaqA5 ASN 10 HD22 0.00 -0.00 -0.03 -0.04 7.74 7.66 1zaqA5 CYS 11 H 0.00 -0.03 -0.01 -0.55 8.50 7.91 1zaqA5 CYS 11 HA 0.10 0.32 0.88 -0.75 4.58 5.13 1zaqA5 CYS 11 HB2 -0.01 -0.06 -0.02 -0.04 2.97 2.84 1zaqA5 CYS 11 HB3 0.03 -0.11 0.03 -0.04 2.97 2.88 1zaqA5 GLU 12 H 0.06 0.07 0.08 -0.55 8.60 8.27 1zaqA5 GLU 12 HA 0.04 0.07 0.57 -0.75 4.29 4.22 1zaqA5 GLU 12 HB2 0.07 0.26 -0.18 -0.04 2.09 2.20 1zaqA5 GLU 12 HB3 0.04 0.00 0.13 -0.04 1.99 2.13 1zaqA5 GLU 12 HG2 0.03 -0.06 0.17 -0.04 2.34 2.45 1zaqA5 GLU 12 HG3 0.04 -0.04 0.20 -0.04 2.34 2.49 1zaqA5 TYR 13 H 0.04 -0.05 -0.06 -0.55 8.29 7.67 1zaqA5 TYR 13 HA -0.07 0.04 0.40 -0.75 4.56 4.18 1zaqA5 TYR 13 HB2 -0.17 0.35 0.35 -0.04 3.06 3.54 1zaqA5 TYR 13 HB3 -0.11 0.05 -0.04 -0.04 2.98 2.84 1zaqA5 TYR 13 HD2 -0.10 -0.00 -0.02 -0.04 7.15 6.99 1zaqA5 TYR 13 HE2 -0.06 0.03 -0.09 -0.04 6.85 6.69 1zaqA5 GLN 14 H 0.26 0.30 -0.02 -0.55 8.47 8.47 1zaqA5 GLN 14 HA -0.26 0.20 0.92 -0.75 4.36 4.47 1zaqA5 GLN 14 HB2 0.07 -0.03 0.02 -0.04 2.15 2.18 1zaqA5 GLN 14 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1zaqA5 GLN 14 HG2 -0.30 0.06 0.01 -0.04 2.40 2.13 1zaqA5 GLN 14 HG3 -0.31 -0.02 -0.08 -0.04 2.39 1.94 1zaqA5 GLN 14 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.89 1zaqA5 GLN 14 HE22 0.00 0.02 -0.07 -0.04 7.69 7.60 1zaqA5 CYS 15 H -0.09 0.23 0.02 -0.55 8.50 8.11 1zaqA5 CYS 15 HA -0.01 -0.04 0.55 -0.75 4.58 4.33 1zaqA5 CYS 15 HB2 -0.08 0.03 -0.02 -0.04 2.97 2.86 1zaqA5 CYS 15 HB3 -0.06 -0.11 0.05 -0.04 2.97 2.81 1zaqA5 GLN 16 H 0.01 0.26 0.24 -0.55 8.47 8.44 1zaqA5 GLN 16 HA -0.01 0.16 0.83 -0.75 4.36 4.59 1zaqA5 GLN 16 HB2 0.01 -0.01 0.07 -0.04 2.15 2.19 1zaqA5 GLN 16 HB3 0.00 -0.05 -0.11 -0.04 2.02 1.83 1zaqA5 GLN 16 HG2 0.02 -0.08 0.15 -0.04 2.40 2.46 1zaqA5 GLN 16 HG3 0.03 0.01 0.09 -0.04 2.39 2.48 1zaqA5 GLN 16 HE21 0.02 0.03 -0.25 -0.04 6.97 6.74 1zaqA5 GLN 16 HE22 0.02 -0.05 -0.11 -0.04 7.69 7.51 1zaqA5 PRO 17 HA 0.16 -0.38 0.43 -0.51 4.44 4.15 1zaqA5 PRO 17 HB2 0.06 0.09 0.09 -0.04 2.28 2.49 1zaqA5 PRO 17 HB3 -0.15 -0.04 -0.01 -0.04 2.02 1.78 1zaqA5 PRO 17 HG2 -0.11 0.07 0.03 -0.04 2.03 1.97 1zaqA5 PRO 17 HG3 -0.19 -0.07 -0.05 -0.04 2.03 1.68 1zaqA5 PRO 17 HD2 -0.04 0.21 -0.05 -0.04 3.68 3.76 1zaqA5 PRO 17 HD3 -0.06 -0.10 -0.67 -0.04 3.65 2.78 1zaqA5 LEU 18 H 0.10 0.03 0.04 -0.55 8.37 7.98 1zaqA5 LEU 18 HA 0.04 0.18 0.42 -0.75 4.35 4.23 1zaqA5 LEU 18 HB2 0.02 -0.10 0.05 -0.04 1.64 1.57 1zaqA5 LEU 18 HB3 0.05 0.17 0.35 -0.04 1.64 2.16 1zaqA5 LEU 18 HG 0.03 0.28 -0.56 -0.04 1.64 1.36 1zaqA5 LEU 18 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 1zaqA5 LEU 18 HD23 0.02 -0.07 -0.37 -0.04 0.89 0.42 1zaqA5 ASN 19 H -0.02 0.38 -0.13 -0.55 8.53 8.21 1zaqA5 ASN 19 HA -0.00 0.14 0.80 -0.75 4.76 4.94 1zaqA5 ASN 19 HB2 -0.00 -0.04 0.04 -0.04 2.88 2.84 1zaqA5 ASN 19 HB3 0.01 0.07 -0.21 -0.04 2.79 2.62 1zaqA5 ASN 19 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.98 1zaqA5 ASN 19 HD22 -0.02 -0.07 0.05 -0.04 7.74 7.66 1zaqA5 GLN 20 H -0.01 0.20 0.03 -0.55 8.47 8.14 1zaqA5 GLN 20 HA -0.01 0.03 0.39 -0.75 4.36 4.01 1zaqA5 GLN 20 HB2 -0.03 0.17 0.02 -0.04 2.15 2.27 1zaqA5 GLN 20 HB3 -0.02 0.02 0.11 -0.04 2.02 2.08 1zaqA5 GLN 20 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.33 1zaqA5 GLN 20 HG3 -0.01 0.03 -0.13 -0.04 2.39 2.24 1zaqA5 GLN 20 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 1zaqA5 GLN 20 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1zaqA5 THR 21 H -0.05 0.32 0.35 -0.55 8.28 8.35 1zaqA5 THR 21 HA -0.05 0.16 0.73 -0.75 4.39 4.47 1zaqA5 THR 21 HB -0.06 -0.01 0.25 -0.04 4.32 4.46 1zaqA5 THR 21 HG23 -0.03 0.02 0.06 -0.04 1.22 1.23 1zaqA5 SER 22 H -0.11 0.18 -0.09 -0.55 8.46 7.90 1zaqA5 SER 22 HA -0.52 0.11 0.48 -0.75 4.49 3.81 1zaqA5 SER 22 HB2 -0.17 0.08 0.18 -0.04 3.95 4.00 1zaqA5 SER 22 HB3 -0.33 0.00 0.22 -0.04 3.93 3.78 1zaqA5 TYR 23 H -0.35 0.16 0.13 -0.55 8.29 7.68 1zaqA5 TYR 23 HA -0.01 0.11 0.81 -0.75 4.56 4.72 1zaqA5 TYR 23 HB2 0.00 0.09 0.02 -0.04 3.06 3.14 1zaqA5 TYR 23 HB3 -0.02 -0.12 0.05 -0.04 2.98 2.84 1zaqA5 TYR 23 HD2 -0.00 0.04 -0.09 -0.04 7.15 7.05 1zaqA5 TYR 23 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 1zaqA5 LEU 24 H 0.16 0.07 -0.09 -0.55 8.37 7.97 1zaqA5 LEU 24 HA 0.07 0.04 0.38 -0.75 4.35 4.09 1zaqA5 LEU 24 HB2 0.03 0.19 0.37 -0.04 1.64 2.19 1zaqA5 LEU 24 HB3 0.04 -0.02 -0.38 -0.04 1.64 1.25 1zaqA5 LEU 24 HG 0.03 -0.00 -0.44 -0.04 1.64 1.19 1zaqA5 LEU 24 HD13 0.01 -0.01 0.08 -0.04 0.93 0.98 1zaqA5 LEU 24 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 1zaqA5 CYS 25 H 0.05 0.28 0.13 -0.55 8.50 8.42 1zaqA5 CYS 25 HA 0.03 -0.02 0.96 -0.75 4.58 4.80 1zaqA5 CYS 25 HB2 0.08 0.15 -0.13 -0.04 2.97 3.03 1zaqA5 CYS 25 HB3 0.05 -0.17 0.05 -0.04 2.97 2.85 1zaqA5 VAL 26 H 0.06 0.18 0.09 -0.55 8.24 8.03 1zaqA5 VAL 26 HA 0.03 0.20 0.82 -0.75 4.13 4.42 1zaqA5 VAL 26 HB 0.05 0.00 -0.04 -0.04 2.12 2.09 1zaqA5 VAL 26 HG13 0.04 0.05 -0.16 -0.04 0.97 0.86 1zaqA5 VAL 26 HG23 0.12 -0.03 -0.00 -0.04 0.95 1.00 1zaqA5 CYS 27 H 0.01 0.20 0.07 -0.55 8.50 8.23 1zaqA5 CYS 27 HA -0.04 0.02 0.26 -0.75 4.58 4.07 1zaqA5 CYS 27 HB2 0.03 0.23 0.24 -0.04 2.97 3.43 1zaqA5 CYS 27 HB3 0.11 -0.11 -0.06 -0.04 2.97 2.87 1zaqA5 ALA 28 H -0.22 0.37 -0.03 -0.55 8.40 7.97 1zaqA5 ALA 28 HA -1.65 0.10 0.34 -0.75 4.34 2.37 1zaqA5 ALA 28 HB3 -1.32 0.00 -0.09 -0.04 1.41 -0.04 1zaqA5 GLU 29 H -0.55 0.17 0.09 -0.55 8.60 7.76 1zaqA5 GLU 29 HA -0.09 0.10 0.36 -0.75 4.29 3.90 1zaqA5 GLU 29 HB2 -0.08 -0.00 0.14 -0.04 2.09 2.10 1zaqA5 GLU 29 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 1zaqA5 GLU 29 HG2 -0.01 0.05 0.14 -0.04 2.34 2.48 1zaqA5 GLU 29 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 1zaqA5 GLY 30 H 0.06 -0.12 -0.81 -0.55 8.43 7.02 1zaqA5 GLY 30 HA2 0.08 0.19 0.48 -0.51 4.01 4.25 1zaqA5 GLY 30 HA3 0.09 -0.06 0.27 -0.51 4.01 3.80 1zaqA5 PHE 31 H 0.28 0.08 0.00 -0.55 8.34 8.15 1zaqA5 PHE 31 HA 0.09 -0.13 0.40 -0.75 4.62 4.23 1zaqA5 PHE 31 HB2 -0.02 0.06 -0.25 -0.04 3.15 2.90 1zaqA5 PHE 31 HB3 0.01 -0.06 -0.12 -0.04 3.06 2.85 1zaqA5 PHE 31 HD2 -0.03 -0.14 -0.23 -0.04 7.28 6.83 1zaqA5 PHE 31 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 1zaqA5 PHE 31 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 1zaqA5 ALA 32 H 0.08 -0.19 -0.05 -0.55 8.40 7.69 1zaqA5 ALA 32 HA 0.07 0.33 0.83 -0.75 4.34 4.81 1zaqA5 ALA 32 HB3 -0.16 -0.01 0.04 -0.04 1.41 1.24 1zaqA5 PRO 33 HA 0.05 0.04 0.57 -0.51 4.44 4.59 1zaqA5 PRO 33 HB2 0.04 -0.07 0.09 -0.04 2.28 2.30 1zaqA5 PRO 33 HB3 0.01 0.22 0.19 -0.04 2.02 2.40 1zaqA5 PRO 33 HG2 0.04 0.04 0.08 -0.04 2.03 2.15 1zaqA5 PRO 33 HG3 0.03 0.04 0.10 -0.04 2.03 2.17 1zaqA5 PRO 33 HD2 0.05 0.07 0.20 -0.04 3.68 3.96 1zaqA5 PRO 33 HD3 0.09 0.39 0.24 -0.04 3.65 4.33 1zaqA5 ILE 34 H -0.00 0.05 0.34 -0.55 8.25 8.09 1zaqA5 ILE 34 HA -0.01 0.20 0.78 -0.75 4.18 4.39 1zaqA5 ILE 34 HB -0.03 0.01 0.11 -0.04 1.89 1.94 1zaqA5 ILE 34 HG12 -0.09 0.06 -0.20 -0.04 1.49 1.21 1zaqA5 ILE 34 HG13 -0.10 0.01 -0.20 -0.04 1.21 0.88 1zaqA5 ILE 34 HG23 -0.01 0.00 0.10 -0.04 0.93 0.99 1zaqA5 ILE 34 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.77 1zaqA5 PRO 35 HA -0.41 0.14 0.43 -0.51 4.44 4.08 1zaqA5 PRO 35 HB2 -0.03 0.03 -0.03 -0.04 2.28 2.20 1zaqA5 PRO 35 HB3 -0.06 0.05 0.08 -0.04 2.02 2.04 1zaqA5 PRO 35 HG2 0.03 0.08 0.05 -0.04 2.03 2.15 1zaqA5 PRO 35 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 1zaqA5 PRO 35 HD2 -0.03 0.16 0.26 -0.04 3.68 4.03 1zaqA5 PRO 35 HD3 -0.04 0.05 0.15 -0.04 3.65 3.77 1zaqA5 HIS 36 H -0.12 0.03 -0.87 -0.55 8.41 6.92 1zaqA5 HIS 36 HA -0.02 0.05 0.18 -0.75 4.63 4.08 1zaqA5 HIS 36 HB2 -0.00 0.17 0.29 -0.04 3.26 3.67 1zaqA5 HIS 36 HB3 -0.01 -0.07 0.13 -0.04 3.20 3.21 1zaqA5 HIS 36 HD2 -0.01 0.03 -0.11 -0.04 6.97 6.84 1zaqA5 HIS 36 HE1 -0.00 -0.09 -0.02 -0.04 7.75 7.60 1zaqA5 GLU 37 H -0.05 -0.04 -0.24 -0.55 8.60 7.73 1zaqA5 GLU 37 HA -0.10 0.27 0.85 -0.75 4.29 4.57 1zaqA5 GLU 37 HB2 -0.08 -0.12 -0.09 -0.04 2.09 1.77 1zaqA5 GLU 37 HB3 -0.71 0.07 -0.05 -0.04 1.99 1.26 1zaqA5 GLU 37 HG2 0.03 0.12 -0.48 -0.04 2.34 1.98 1zaqA5 GLU 37 HG3 0.14 -0.04 -0.12 -0.04 2.34 2.28 1zaqA5 PRO 38 HA -0.14 0.14 0.72 -0.51 4.44 4.65 1zaqA5 PRO 38 HB2 -0.04 -0.14 0.27 -0.04 2.28 2.33 1zaqA5 PRO 38 HB3 -0.04 0.12 0.11 -0.04 2.02 2.16 1zaqA5 PRO 38 HG2 -0.03 0.02 0.13 -0.04 2.03 2.12 1zaqA5 PRO 38 HG3 -0.04 0.07 0.04 -0.04 2.03 2.05 1zaqA5 PRO 38 HD2 -0.17 0.12 0.18 -0.04 3.68 3.78 1zaqA5 PRO 38 HD3 -0.10 0.24 0.06 -0.04 3.65 3.81 1zaqA5 HIS 39 H -0.14 0.15 -0.12 -0.55 8.41 7.75 1zaqA5 HIS 39 HA 0.03 -0.09 0.16 -0.75 4.63 3.97 1zaqA5 HIS 39 HB2 0.02 -0.07 -0.01 -0.04 3.26 3.17 1zaqA5 HIS 39 HB3 0.03 0.40 0.60 -0.04 3.20 4.19 1zaqA5 HIS 39 HD2 0.04 0.17 -0.00 -0.04 6.97 7.13 1zaqA5 HIS 39 HE1 0.02 -0.02 -0.13 -0.04 7.75 7.57 1zaqA5 ARG 40 H 0.04 0.09 -0.08 -0.55 8.46 7.97 1zaqA5 ARG 40 HA 0.14 0.23 0.90 -0.75 4.34 4.86 1zaqA5 ARG 40 HB2 0.30 -0.04 0.01 -0.04 1.90 2.12 1zaqA5 ARG 40 HB3 0.11 -0.03 -0.04 -0.04 1.80 1.80 1zaqA5 ARG 40 HG2 0.10 0.07 -0.00 -0.04 1.67 1.79 1zaqA5 ARG 40 HG3 0.16 0.04 -0.35 -0.04 1.67 1.48 1zaqA5 ARG 40 HD2 0.07 -0.05 -0.05 -0.04 3.22 3.14 1zaqA5 ARG 40 HD3 0.03 0.01 -0.05 -0.04 3.22 3.17 1zaqA5 CYS 41 H 0.14 0.36 0.15 -0.55 8.50 8.60 1zaqA5 CYS 41 HA 0.08 -0.09 0.68 -0.75 4.58 4.50 1zaqA5 CYS 41 HB2 0.29 0.05 -0.15 -0.04 2.97 3.12 1zaqA5 CYS 41 HB3 0.19 -0.10 -0.44 -0.04 2.97 2.57 1zaqA5 GLN 42 H 0.06 0.21 -0.04 -0.55 8.47 8.16 1zaqA5 GLN 42 HA 0.03 0.28 0.78 -0.75 4.36 4.70 1zaqA5 GLN 42 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 1zaqA5 GLN 42 HB3 -0.06 -0.07 0.12 -0.04 2.02 1.97 1zaqA5 GLN 42 HG2 -0.04 0.03 0.07 -0.04 2.40 2.42 1zaqA5 GLN 42 HG3 -0.03 0.08 0.11 -0.04 2.39 2.51 1zaqA5 GLN 42 HE21 0.01 0.02 -0.03 -0.04 6.97 6.94 1zaqA5 GLN 42 HE22 0.01 0.02 0.00 -0.04 7.69 7.69 1zaqA5 MET 43 H -0.14 0.22 0.06 -0.55 8.47 8.05 1zaqA5 MET 43 HA -0.80 0.17 0.88 -0.75 4.52 4.02 1zaqA5 MET 43 HB2 -0.27 0.04 0.05 -0.04 2.15 1.92 1zaqA5 MET 43 HB3 -0.14 0.03 0.24 -0.04 2.03 2.12 1zaqA5 MET 43 HG2 -0.13 0.03 0.06 -0.04 2.63 2.55 1zaqA5 MET 43 HG3 -0.24 -0.01 -0.01 -0.04 2.56 2.26 1zaqA5 MET 43 HE3 -0.06 0.01 0.01 -0.04 2.10 2.01 1zaqA5 PHE 44 H -0.05 -0.05 -0.20 -0.55 8.34 7.49 1zaqA5 PHE 44 HA -0.06 0.06 0.14 -0.75 4.62 4.01 1zaqA5 PHE 44 HB2 -0.11 -0.10 -0.37 -0.04 3.15 2.53 1zaqA5 PHE 44 HB3 -0.08 0.15 0.11 -0.04 3.06 3.20 1zaqA5 PHE 44 HD2 -0.03 -0.04 -0.09 -0.04 7.28 7.08 1zaqA5 PHE 44 HE2 -0.00 0.03 -0.05 -0.04 7.38 7.32 1zaqA5 PHE 44 HZ -0.00 0.02 -0.03 -0.04 7.32 7.27