============================================================================= 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 -13.969 -6.089 -3.487 -99.200 -91.000 TYR 13 0.840 3.200 -7.470 3.878 -99.200 -91.000 TYR 23 0.840 -6.727 1.674 -2.834 -99.200 -91.000 PHE 31 1.000 10.197 -3.985 -1.291 -99.200 -91.000 HIS 36 0.900 5.994 8.105 -6.570 -99.200 -91.000 HIS 39 0.900 -0.536 1.847 -4.506 -99.200 -91.000 PHE 44 1.000 13.214 1.722 6.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zaqA4 GLU 1 HA 0.01 -0.03 0.21 -0.75 4.29 3.73 1zaqA4 GLU 1 HB2 0.02 -0.05 0.08 -0.04 2.09 2.09 1zaqA4 GLU 1 HB3 0.02 0.03 -0.05 -0.04 1.99 1.95 1zaqA4 GLU 1 HG2 0.01 -0.00 0.01 -0.04 2.34 2.31 1zaqA4 GLU 1 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 1zaqA4 PRO 2 HA 0.03 0.04 0.40 -0.51 4.44 4.40 1zaqA4 PRO 2 HB2 0.01 0.01 -0.07 -0.04 2.28 2.19 1zaqA4 PRO 2 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1zaqA4 PRO 2 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1zaqA4 PRO 2 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1zaqA4 PRO 2 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 1zaqA4 PRO 2 HD3 0.00 0.17 0.14 -0.04 3.65 3.92 1zaqA4 VAL 3 H 0.04 0.10 0.11 -0.55 8.24 7.94 1zaqA4 VAL 3 HA 0.00 0.11 0.56 -0.75 4.13 4.04 1zaqA4 VAL 3 HB 0.03 -0.09 0.04 -0.04 2.12 2.06 1zaqA4 VAL 3 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 1zaqA4 VAL 3 HG23 0.02 0.06 -0.32 -0.04 0.95 0.66 1zaqA4 ASP 4 H 0.04 0.14 0.18 -0.55 8.40 8.21 1zaqA4 ASP 4 HA -0.04 0.26 0.86 -0.75 4.63 4.95 1zaqA4 ASP 4 HB2 -0.04 -0.03 0.19 -0.04 2.71 2.78 1zaqA4 ASP 4 HB3 -0.11 -0.04 0.05 -0.04 2.70 2.56 1zaqA4 PRO 5 HA -0.02 0.09 0.31 -0.51 4.44 4.32 1zaqA4 PRO 5 HB2 -0.05 0.04 0.03 -0.04 2.28 2.27 1zaqA4 PRO 5 HB3 -0.03 0.10 0.08 -0.04 2.02 2.12 1zaqA4 PRO 5 HG2 -0.08 0.02 0.09 -0.04 2.03 2.02 1zaqA4 PRO 5 HG3 -0.05 0.09 0.10 -0.04 2.03 2.13 1zaqA4 PRO 5 HD2 -0.08 -0.02 0.15 -0.04 3.68 3.70 1zaqA4 PRO 5 HD3 -0.05 0.24 0.26 -0.04 3.65 4.07 1zaqA4 CYS 6 H -0.06 0.12 -0.18 -0.55 8.50 7.83 1zaqA4 CYS 6 HA 0.01 0.26 0.82 -0.75 4.58 4.92 1zaqA4 CYS 6 HB2 -0.08 0.16 -0.01 -0.04 2.97 3.00 1zaqA4 CYS 6 HB3 -0.02 0.01 0.07 -0.04 2.97 2.99 1zaqA4 PHE 7 H 0.05 0.16 -0.54 -0.55 8.34 7.45 1zaqA4 PHE 7 HA -0.06 -0.12 0.34 -0.75 4.62 4.03 1zaqA4 PHE 7 HB2 -0.04 0.01 -0.15 -0.04 3.15 2.93 1zaqA4 PHE 7 HB3 -0.04 0.22 0.04 -0.04 3.06 3.24 1zaqA4 PHE 7 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.19 1zaqA4 PHE 7 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.29 1zaqA4 PHE 7 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.22 1zaqA4 ARG 8 H -0.42 0.03 0.02 -0.55 8.46 7.54 1zaqA4 ARG 8 HA -0.28 -0.05 0.29 -0.75 4.34 3.54 1zaqA4 ARG 8 HB2 -0.18 0.19 -0.29 -0.04 1.90 1.58 1zaqA4 ARG 8 HB3 -0.15 -0.02 0.16 -0.04 1.80 1.75 1zaqA4 ARG 8 HG2 -0.49 -0.07 0.03 -0.04 1.67 1.10 1zaqA4 ARG 8 HG3 -0.50 0.04 -0.07 -0.04 1.67 1.10 1zaqA4 ARG 8 HD2 -0.09 0.03 -0.00 -0.04 3.22 3.11 1zaqA4 ARG 8 HD3 -0.16 -0.02 0.01 -0.04 3.22 3.01 1zaqA4 ALA 9 H -0.26 -0.01 -0.31 -0.55 8.40 7.27 1zaqA4 ALA 9 HA -0.77 -0.02 0.27 -0.75 4.34 3.07 1zaqA4 ALA 9 HB3 -0.63 0.08 -0.21 -0.04 1.41 0.61 1zaqA4 ASN 10 H -0.36 0.17 -0.00 -0.55 8.53 7.79 1zaqA4 ASN 10 HA -0.15 0.08 0.62 -0.75 4.76 4.55 1zaqA4 ASN 10 HB2 -0.25 -0.04 0.17 -0.04 2.88 2.71 1zaqA4 ASN 10 HB3 -0.17 0.08 0.13 -0.04 2.79 2.78 1zaqA4 ASN 10 HD21 -0.08 0.02 0.01 -0.04 7.03 6.94 1zaqA4 ASN 10 HD22 -0.08 -0.01 0.00 -0.04 7.74 7.62 1zaqA4 CYS 11 H -0.10 0.23 0.00 -0.55 8.50 8.08 1zaqA4 CYS 11 HA 0.04 0.16 0.59 -0.75 4.58 4.61 1zaqA4 CYS 11 HB2 -0.03 0.05 -0.16 -0.04 2.97 2.78 1zaqA4 CYS 11 HB3 0.02 0.05 0.21 -0.04 2.97 3.21 1zaqA4 GLU 12 H 0.03 0.23 0.13 -0.55 8.60 8.44 1zaqA4 GLU 12 HA -0.01 0.17 0.84 -0.75 4.29 4.53 1zaqA4 GLU 12 HB2 -0.04 0.01 0.04 -0.04 2.09 2.06 1zaqA4 GLU 12 HB3 0.09 0.19 0.19 -0.04 1.99 2.42 1zaqA4 GLU 12 HG2 -0.03 -0.13 0.01 -0.04 2.34 2.14 1zaqA4 GLU 12 HG3 -0.01 0.07 -0.19 -0.04 2.34 2.16 1zaqA4 TYR 13 H 0.29 0.20 0.24 -0.55 8.29 8.47 1zaqA4 TYR 13 HA -0.03 0.23 0.91 -0.75 4.56 4.92 1zaqA4 TYR 13 HB2 -0.02 0.02 0.08 -0.04 3.06 3.10 1zaqA4 TYR 13 HB3 -0.05 -0.11 0.06 -0.04 2.98 2.84 1zaqA4 TYR 13 HD2 -0.03 0.10 0.13 -0.04 7.15 7.31 1zaqA4 TYR 13 HE2 -0.01 0.02 -0.16 -0.04 6.85 6.66 1zaqA4 GLN 14 H -0.51 0.07 0.21 -0.55 8.47 7.69 1zaqA4 GLN 14 HA -0.40 0.28 0.87 -0.75 4.36 4.35 1zaqA4 GLN 14 HB2 -2.17 -0.03 -0.08 -0.04 2.15 -0.17 1zaqA4 GLN 14 HB3 -0.53 -0.03 -0.05 -0.04 2.02 1.38 1zaqA4 GLN 14 HG2 -0.27 0.04 0.16 -0.04 2.40 2.28 1zaqA4 GLN 14 HG3 -0.36 0.02 -0.00 -0.04 2.39 2.00 1zaqA4 GLN 14 HE21 -0.11 0.05 -0.03 -0.04 6.97 6.84 1zaqA4 GLN 14 HE22 -0.06 0.02 -0.09 -0.04 7.69 7.52 1zaqA4 CYS 15 H -0.16 0.26 0.12 -0.55 8.50 8.17 1zaqA4 CYS 15 HA -0.02 -0.16 0.56 -0.75 4.58 4.20 1zaqA4 CYS 15 HB2 0.04 -0.04 -0.03 -0.04 2.97 2.90 1zaqA4 CYS 15 HB3 -0.03 0.17 -0.16 -0.04 2.97 2.90 1zaqA4 GLN 16 H 0.02 0.37 0.24 -0.55 8.47 8.56 1zaqA4 GLN 16 HA 0.00 0.19 0.90 -0.75 4.36 4.70 1zaqA4 GLN 16 HB2 0.01 0.05 0.18 -0.04 2.15 2.34 1zaqA4 GLN 16 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1zaqA4 GLN 16 HG2 -0.02 0.05 -0.21 -0.04 2.40 2.17 1zaqA4 GLN 16 HG3 -0.01 -0.06 -0.08 -0.04 2.39 2.19 1zaqA4 GLN 16 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1zaqA4 GLN 16 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1zaqA4 PRO 17 HA 0.20 -0.43 0.44 -0.51 4.44 4.15 1zaqA4 PRO 17 HB2 0.11 0.05 0.14 -0.04 2.28 2.54 1zaqA4 PRO 17 HB3 0.15 0.06 0.11 -0.04 2.02 2.31 1zaqA4 PRO 17 HG2 0.04 0.02 0.08 -0.04 2.03 2.12 1zaqA4 PRO 17 HG3 0.05 0.11 0.04 -0.04 2.03 2.19 1zaqA4 PRO 17 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 1zaqA4 PRO 17 HD3 0.03 0.05 -0.64 -0.04 3.65 3.04 1zaqA4 LEU 18 H 0.06 -0.03 0.00 -0.55 8.37 7.86 1zaqA4 LEU 18 HA 0.04 0.14 0.40 -0.75 4.35 4.18 1zaqA4 LEU 18 HB2 0.01 -0.13 0.07 -0.04 1.64 1.55 1zaqA4 LEU 18 HB3 0.02 0.22 0.36 -0.04 1.64 2.20 1zaqA4 LEU 18 HG 0.02 0.28 -0.51 -0.04 1.64 1.39 1zaqA4 LEU 18 HD13 0.00 -0.04 0.01 -0.04 0.93 0.86 1zaqA4 LEU 18 HD23 0.01 -0.01 -0.28 -0.04 0.89 0.57 1zaqA4 ASN 19 H -0.00 0.23 -0.24 -0.55 8.53 7.98 1zaqA4 ASN 19 HA -0.02 0.21 0.85 -0.75 4.76 5.05 1zaqA4 ASN 19 HB2 -0.06 0.10 -0.04 -0.04 2.88 2.84 1zaqA4 ASN 19 HB3 -0.10 0.04 0.15 -0.04 2.79 2.84 1zaqA4 ASN 19 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 1zaqA4 ASN 19 HD22 -0.03 0.06 0.04 -0.04 7.74 7.76 1zaqA4 GLN 20 H -0.01 0.25 -0.13 -0.55 8.47 8.04 1zaqA4 GLN 20 HA -0.00 0.03 0.38 -0.75 4.36 4.02 1zaqA4 GLN 20 HB2 -0.01 -0.03 -0.26 -0.04 2.15 1.80 1zaqA4 GLN 20 HB3 -0.01 0.04 0.50 -0.04 2.02 2.50 1zaqA4 GLN 20 HG2 -0.00 0.01 -0.09 -0.04 2.40 2.28 1zaqA4 GLN 20 HG3 -0.00 -0.02 0.04 -0.04 2.39 2.36 1zaqA4 GLN 20 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.87 1zaqA4 GLN 20 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1zaqA4 THR 21 H -0.01 0.49 0.02 -0.55 8.28 8.23 1zaqA4 THR 21 HA 0.02 0.18 0.68 -0.75 4.39 4.52 1zaqA4 THR 21 HB 0.02 -0.01 0.22 -0.04 4.32 4.51 1zaqA4 THR 21 HG23 0.01 0.05 0.01 -0.04 1.22 1.26 1zaqA4 SER 22 H 0.01 0.00 -0.20 -0.55 8.46 7.72 1zaqA4 SER 22 HA 0.10 0.17 0.55 -0.75 4.49 4.56 1zaqA4 SER 22 HB2 -0.02 0.05 -0.24 -0.04 3.95 3.70 1zaqA4 SER 22 HB3 -0.14 0.11 0.14 -0.04 3.93 4.01 1zaqA4 TYR 23 H -0.22 0.15 0.13 -0.55 8.29 7.80 1zaqA4 TYR 23 HA 0.02 0.13 0.90 -0.75 4.56 4.86 1zaqA4 TYR 23 HB2 0.03 -0.12 0.18 -0.04 3.06 3.11 1zaqA4 TYR 23 HB3 0.04 0.20 0.00 -0.04 2.98 3.19 1zaqA4 TYR 23 HD2 0.03 -0.10 0.02 -0.04 7.15 7.05 1zaqA4 TYR 23 HE2 0.05 0.04 -0.00 -0.04 6.85 6.89 1zaqA4 LEU 24 H 0.37 0.13 -0.09 -0.55 8.37 8.24 1zaqA4 LEU 24 HA -0.06 0.08 0.38 -0.75 4.35 4.00 1zaqA4 LEU 24 HB2 -0.10 0.19 0.32 -0.04 1.64 2.02 1zaqA4 LEU 24 HB3 -0.00 0.05 -0.28 -0.04 1.64 1.37 1zaqA4 LEU 24 HG -0.00 0.12 -0.21 -0.04 1.64 1.52 1zaqA4 LEU 24 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 1zaqA4 LEU 24 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 1zaqA4 CYS 25 H 0.21 0.30 0.12 -0.55 8.50 8.58 1zaqA4 CYS 25 HA 0.06 -0.14 0.96 -0.75 4.58 4.70 1zaqA4 CYS 25 HB2 0.14 0.17 0.22 -0.04 2.97 3.47 1zaqA4 CYS 25 HB3 0.05 0.15 0.38 -0.04 2.97 3.51 1zaqA4 VAL 26 H 0.02 0.18 0.08 -0.55 8.24 7.97 1zaqA4 VAL 26 HA 0.03 0.21 0.77 -0.75 4.13 4.39 1zaqA4 VAL 26 HB 0.11 0.06 0.04 -0.04 2.12 2.28 1zaqA4 VAL 26 HG13 0.04 0.04 0.03 -0.04 0.97 1.04 1zaqA4 VAL 26 HG23 0.00 0.01 -0.18 -0.04 0.95 0.74 1zaqA4 CYS 27 H 0.10 0.09 0.01 -0.55 8.50 8.15 1zaqA4 CYS 27 HA 0.03 0.15 0.44 -0.75 4.58 4.45 1zaqA4 CYS 27 HB2 0.09 0.11 0.16 -0.04 2.97 3.29 1zaqA4 CYS 27 HB3 0.12 -0.11 0.14 -0.04 2.97 3.07 1zaqA4 ALA 28 H -0.01 0.28 -0.02 -0.55 8.40 8.10 1zaqA4 ALA 28 HA -0.10 0.16 0.86 -0.75 4.34 4.51 1zaqA4 ALA 28 HB3 -0.48 -0.00 0.07 -0.04 1.41 0.95 1zaqA4 GLU 29 H -0.17 0.15 0.11 -0.55 8.60 8.15 1zaqA4 GLU 29 HA -0.27 0.11 0.37 -0.75 4.29 3.75 1zaqA4 GLU 29 HB2 0.07 -0.07 0.12 -0.04 2.09 2.18 1zaqA4 GLU 29 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1zaqA4 GLU 29 HG2 -0.09 0.05 0.07 -0.04 2.34 2.33 1zaqA4 GLU 29 HG3 -0.20 -0.01 0.06 -0.04 2.34 2.15 1zaqA4 GLY 30 H 0.33 -0.15 -0.79 -0.55 8.43 7.27 1zaqA4 GLY 30 HA2 0.05 0.20 0.40 -0.51 4.01 4.16 1zaqA4 GLY 30 HA3 0.14 -0.07 0.32 -0.51 4.01 3.89 1zaqA4 PHE 31 H 0.04 0.06 0.07 -0.55 8.34 7.95 1zaqA4 PHE 31 HA 0.09 -0.15 0.14 -0.75 4.62 3.94 1zaqA4 PHE 31 HB2 0.04 0.16 -0.15 -0.04 3.15 3.16 1zaqA4 PHE 31 HB3 0.05 -0.04 -0.51 -0.04 3.06 2.52 1zaqA4 PHE 31 HD2 0.02 -0.03 -0.29 -0.04 7.28 6.94 1zaqA4 PHE 31 HE2 0.00 0.06 0.03 -0.04 7.38 7.42 1zaqA4 PHE 31 HZ 0.01 0.08 0.02 -0.04 7.32 7.39 1zaqA4 ALA 32 H 0.16 0.33 -1.28 -0.55 8.40 7.07 1zaqA4 ALA 32 HA 0.35 0.11 0.42 -0.75 4.34 4.46 1zaqA4 ALA 32 HB3 0.12 0.07 0.05 -0.04 1.41 1.62 1zaqA4 PRO 33 HA 0.05 0.15 0.80 -0.51 4.44 4.93 1zaqA4 PRO 33 HB2 0.03 0.10 0.20 -0.04 2.28 2.58 1zaqA4 PRO 33 HB3 0.02 0.03 0.09 -0.04 2.02 2.13 1zaqA4 PRO 33 HG2 0.07 0.02 0.12 -0.04 2.03 2.20 1zaqA4 PRO 33 HG3 0.04 0.04 0.05 -0.04 2.03 2.11 1zaqA4 PRO 33 HD2 0.19 0.08 0.20 -0.04 3.68 4.10 1zaqA4 PRO 33 HD3 0.16 0.19 0.12 -0.04 3.65 4.08 1zaqA4 ILE 34 H 0.01 0.15 0.16 -0.55 8.25 8.02 1zaqA4 ILE 34 HA 0.08 0.05 0.29 -0.75 4.18 3.86 1zaqA4 ILE 34 HB -0.03 -0.01 0.17 -0.04 1.89 1.98 1zaqA4 ILE 34 HG12 -0.21 -0.16 -0.26 -0.04 1.49 0.82 1zaqA4 ILE 34 HG13 -0.57 -0.02 0.01 -0.04 1.21 0.59 1zaqA4 ILE 34 HG23 0.02 -0.00 -0.02 -0.04 0.93 0.89 1zaqA4 ILE 34 HD13 -0.14 -0.05 0.07 -0.04 0.88 0.72 1zaqA4 PRO 35 HA 0.05 0.31 0.86 -0.51 4.44 5.14 1zaqA4 PRO 35 HB2 0.09 0.01 0.10 -0.04 2.28 2.43 1zaqA4 PRO 35 HB3 0.06 0.07 0.08 -0.04 2.02 2.19 1zaqA4 PRO 35 HG2 0.09 0.01 0.02 -0.04 2.03 2.11 1zaqA4 PRO 35 HG3 0.07 0.07 -0.02 -0.04 2.03 2.11 1zaqA4 PRO 35 HD2 0.34 0.07 0.18 -0.04 3.68 4.23 1zaqA4 PRO 35 HD3 0.12 0.19 0.06 -0.04 3.65 3.98 1zaqA4 HIS 36 H -0.05 0.01 -0.03 -0.55 8.41 7.80 1zaqA4 HIS 36 HA -0.01 0.23 0.80 -0.75 4.63 4.90 1zaqA4 HIS 36 HB2 0.01 0.00 0.11 -0.04 3.26 3.35 1zaqA4 HIS 36 HB3 0.01 0.05 -0.06 -0.04 3.20 3.15 1zaqA4 HIS 36 HD2 0.02 0.01 -0.08 -0.04 6.97 6.88 1zaqA4 HIS 36 HE1 0.02 0.00 0.01 -0.04 7.75 7.73 1zaqA4 GLU 37 H -0.28 0.02 -0.10 -0.55 8.60 7.69 1zaqA4 GLU 37 HA -0.23 0.27 0.85 -0.75 4.29 4.42 1zaqA4 GLU 37 HB2 -0.51 -0.09 -0.12 -0.04 2.09 1.33 1zaqA4 GLU 37 HB3 -0.41 -0.06 -0.03 -0.04 1.99 1.45 1zaqA4 GLU 37 HG2 0.09 -0.04 -0.07 -0.04 2.34 2.28 1zaqA4 GLU 37 HG3 -0.20 0.09 0.03 -0.04 2.34 2.22 1zaqA4 PRO 38 HA -0.17 0.24 0.79 -0.51 4.44 4.79 1zaqA4 PRO 38 HB2 -0.06 -0.01 0.22 -0.04 2.28 2.38 1zaqA4 PRO 38 HB3 -0.08 0.07 0.03 -0.04 2.02 2.00 1zaqA4 PRO 38 HG2 -0.04 0.02 0.04 -0.04 2.03 2.02 1zaqA4 PRO 38 HG3 -0.06 0.06 -0.10 -0.04 2.03 1.89 1zaqA4 PRO 38 HD2 -0.06 0.13 0.10 -0.04 3.68 3.81 1zaqA4 PRO 38 HD3 -0.11 0.16 -0.38 -0.04 3.65 3.28 1zaqA4 HIS 39 H -0.27 0.28 -0.08 -0.55 8.41 7.80 1zaqA4 HIS 39 HA 0.05 -0.02 0.13 -0.75 4.63 4.03 1zaqA4 HIS 39 HB2 0.06 -0.01 0.00 -0.04 3.26 3.27 1zaqA4 HIS 39 HB3 0.19 0.09 0.37 -0.04 3.20 3.81 1zaqA4 HIS 39 HD2 0.00 0.04 -0.31 -0.04 6.97 6.65 1zaqA4 HIS 39 HE1 0.06 0.02 -0.04 -0.04 7.75 7.74 1zaqA4 ARG 40 H -0.34 -0.02 -0.04 -0.55 8.46 7.51 1zaqA4 ARG 40 HA 0.05 0.22 0.89 -0.75 4.34 4.74 1zaqA4 ARG 40 HB2 0.18 -0.04 -0.03 -0.04 1.90 1.97 1zaqA4 ARG 40 HB3 0.03 0.00 -0.02 -0.04 1.80 1.77 1zaqA4 ARG 40 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 1zaqA4 ARG 40 HG3 0.17 0.12 -0.16 -0.04 1.67 1.76 1zaqA4 ARG 40 HD2 0.05 -0.02 -0.00 -0.04 3.22 3.21 1zaqA4 ARG 40 HD3 0.04 0.02 -0.03 -0.04 3.22 3.21 1zaqA4 CYS 41 H -0.00 0.21 0.20 -0.55 8.50 8.36 1zaqA4 CYS 41 HA 0.07 0.05 0.69 -0.75 4.58 4.63 1zaqA4 CYS 41 HB2 0.10 -0.22 -0.12 -0.04 2.97 2.69 1zaqA4 CYS 41 HB3 0.25 -0.04 -0.30 -0.04 2.97 2.84 1zaqA4 GLN 42 H 0.19 0.54 0.08 -0.55 8.47 8.73 1zaqA4 GLN 42 HA 0.41 0.13 0.92 -0.75 4.36 5.07 1zaqA4 GLN 42 HB2 0.11 0.00 0.09 -0.04 2.15 2.31 1zaqA4 GLN 42 HB3 0.08 0.04 0.03 -0.04 2.02 2.14 1zaqA4 GLN 42 HG2 0.15 0.02 0.02 -0.04 2.40 2.55 1zaqA4 GLN 42 HG3 0.14 0.00 -0.56 -0.04 2.39 1.92 1zaqA4 GLN 42 HE21 0.07 -0.01 -0.12 -0.04 6.97 6.86 1zaqA4 GLN 42 HE22 0.15 0.01 -0.05 -0.04 7.69 7.76 1zaqA4 MET 43 H -0.48 0.17 0.11 -0.55 8.47 7.72 1zaqA4 MET 43 HA -0.50 -0.08 0.45 -0.75 4.52 3.63 1zaqA4 MET 43 HB2 -0.12 -0.01 -0.21 -0.04 2.15 1.76 1zaqA4 MET 43 HB3 -0.14 0.16 0.09 -0.04 2.03 2.10 1zaqA4 MET 43 HG2 -0.33 -0.04 0.09 -0.04 2.63 2.31 1zaqA4 MET 43 HG3 -0.27 -0.02 0.05 -0.04 2.56 2.29 1zaqA4 MET 43 HE3 -0.09 -0.00 0.01 -0.04 2.10 1.97 1zaqA4 PHE 44 H 0.03 -0.18 0.01 -0.55 8.34 7.65 1zaqA4 PHE 44 HA 0.01 0.14 -0.15 -0.75 4.62 3.86 1zaqA4 PHE 44 HB2 0.03 0.21 -0.52 -0.04 3.15 2.84 1zaqA4 PHE 44 HB3 -0.03 -0.07 -0.05 -0.04 3.06 2.87 1zaqA4 PHE 44 HD2 0.00 -0.02 -0.04 -0.04 7.28 7.19 1zaqA4 PHE 44 HE2 0.00 0.01 -0.00 -0.04 7.38 7.35 1zaqA4 PHE 44 HZ 0.00 0.00 -0.01 -0.04 7.32 7.28