============================================================================= 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 -9.571 -10.484 -7.790 -99.200 -91.000 TYR 13 0.840 3.573 -7.332 3.285 -99.200 -91.000 TYR 23 0.840 -7.347 1.638 -4.561 -99.200 -91.000 PHE 31 1.000 9.487 -4.000 0.323 -99.200 -91.000 HIS 36 0.900 4.711 9.575 -5.805 -99.200 -91.000 HIS 39 0.900 -1.488 2.291 -4.489 -99.200 -91.000 PHE 44 1.000 13.237 3.732 5.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zaqA1 GLU 1 HA -0.04 -0.03 0.17 -0.75 4.29 3.64 1zaqA1 GLU 1 HB2 -0.04 0.05 0.03 -0.04 2.09 2.09 1zaqA1 GLU 1 HB3 -0.03 -0.07 -0.21 -0.04 1.99 1.64 1zaqA1 GLU 1 HG2 -0.03 0.02 0.00 -0.04 2.34 2.29 1zaqA1 GLU 1 HG3 -0.03 -0.06 0.05 -0.04 2.34 2.25 1zaqA1 PRO 2 HA -0.03 0.15 0.57 -0.51 4.44 4.62 1zaqA1 PRO 2 HB2 -0.04 0.00 0.16 -0.04 2.28 2.37 1zaqA1 PRO 2 HB3 -0.03 0.00 0.10 -0.04 2.02 2.06 1zaqA1 PRO 2 HG2 -0.03 0.02 0.03 -0.04 2.03 2.00 1zaqA1 PRO 2 HG3 -0.03 0.02 0.02 -0.04 2.03 1.99 1zaqA1 PRO 2 HD2 -0.04 0.12 0.11 -0.04 3.68 3.83 1zaqA1 PRO 2 HD3 -0.03 0.14 0.03 -0.04 3.65 3.75 1zaqA1 VAL 3 H -0.04 0.24 -0.98 -0.55 8.24 6.91 1zaqA1 VAL 3 HA -0.06 0.00 0.43 -0.75 4.13 3.75 1zaqA1 VAL 3 HB -0.20 -0.04 0.07 -0.04 2.12 1.91 1zaqA1 VAL 3 HG13 -0.10 -0.01 0.05 -0.04 0.97 0.87 1zaqA1 VAL 3 HG23 -0.09 -0.02 -0.20 -0.04 0.95 0.59 1zaqA1 ASP 4 H -0.02 0.10 -0.04 -0.55 8.40 7.90 1zaqA1 ASP 4 HA 0.03 0.04 0.38 -0.75 4.63 4.33 1zaqA1 ASP 4 HB2 0.13 0.33 -0.13 -0.04 2.71 3.00 1zaqA1 ASP 4 HB3 0.15 -0.28 0.04 -0.04 2.70 2.57 1zaqA1 PRO 5 HA -0.04 0.22 0.29 -0.51 4.44 4.41 1zaqA1 PRO 5 HB2 -0.02 -0.09 -0.02 -0.04 2.28 2.11 1zaqA1 PRO 5 HB3 -0.05 0.23 -0.00 -0.04 2.02 2.16 1zaqA1 PRO 5 HG2 0.00 -0.19 -0.32 -0.04 2.03 1.48 1zaqA1 PRO 5 HG3 -0.00 0.10 -0.25 -0.04 2.03 1.84 1zaqA1 PRO 5 HD2 0.03 -0.03 0.17 -0.04 3.68 3.81 1zaqA1 PRO 5 HD3 0.01 0.18 0.15 -0.04 3.65 3.95 1zaqA1 CYS 6 H -0.00 -0.03 -0.04 -0.55 8.50 7.88 1zaqA1 CYS 6 HA 0.01 0.28 0.70 -0.75 4.58 4.82 1zaqA1 CYS 6 HB2 -0.06 -0.13 -0.19 -0.04 2.97 2.55 1zaqA1 CYS 6 HB3 -0.03 0.04 -0.01 -0.04 2.97 2.93 1zaqA1 PHE 7 H 0.08 -0.12 -0.29 -0.55 8.34 7.46 1zaqA1 PHE 7 HA -0.04 -0.10 0.30 -0.75 4.62 4.02 1zaqA1 PHE 7 HB2 -0.03 0.20 -0.07 -0.04 3.15 3.21 1zaqA1 PHE 7 HB3 -0.03 0.16 -0.21 -0.04 3.06 2.93 1zaqA1 PHE 7 HD2 -0.02 -0.01 0.00 -0.04 7.28 7.21 1zaqA1 PHE 7 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.27 1zaqA1 PHE 7 HZ -0.01 -0.02 -0.04 -0.04 7.32 7.21 1zaqA1 ARG 8 H -0.24 -0.10 -0.08 -0.55 8.46 7.48 1zaqA1 ARG 8 HA -0.49 0.07 0.35 -0.75 4.34 3.52 1zaqA1 ARG 8 HB2 -0.18 0.21 -0.64 -0.04 1.90 1.25 1zaqA1 ARG 8 HB3 -0.19 -0.06 -0.07 -0.04 1.80 1.44 1zaqA1 ARG 8 HG2 -0.20 -0.09 0.08 -0.04 1.67 1.42 1zaqA1 ARG 8 HG3 -0.34 0.15 0.28 -0.04 1.67 1.72 1zaqA1 ARG 8 HD2 -0.07 -0.06 0.05 -0.04 3.22 3.10 1zaqA1 ARG 8 HD3 -0.06 0.14 0.07 -0.04 3.22 3.32 1zaqA1 ALA 9 H -0.24 0.12 -0.13 -0.55 8.40 7.61 1zaqA1 ALA 9 HA -0.19 0.22 0.83 -0.75 4.34 4.45 1zaqA1 ALA 9 HB3 -1.07 -0.02 0.11 -0.04 1.41 0.39 1zaqA1 ASN 10 H -0.15 -0.15 -0.40 -0.55 8.53 7.28 1zaqA1 ASN 10 HA -0.05 -0.08 0.37 -0.75 4.76 4.24 1zaqA1 ASN 10 HB2 -0.01 0.03 -0.46 -0.04 2.88 2.40 1zaqA1 ASN 10 HB3 -0.08 0.06 0.12 -0.04 2.79 2.84 1zaqA1 ASN 10 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 1zaqA1 ASN 10 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 1zaqA1 CYS 11 H -0.03 -0.00 0.14 -0.55 8.50 8.05 1zaqA1 CYS 11 HA 0.00 0.40 0.91 -0.75 4.58 5.13 1zaqA1 CYS 11 HB2 -0.01 -0.12 0.03 -0.04 2.97 2.83 1zaqA1 CYS 11 HB3 0.00 0.02 0.24 -0.04 2.97 3.19 1zaqA1 GLU 12 H 0.05 0.21 0.22 -0.55 8.60 8.54 1zaqA1 GLU 12 HA 0.02 0.12 0.79 -0.75 4.29 4.46 1zaqA1 GLU 12 HB2 0.05 0.05 -0.12 -0.04 2.09 2.03 1zaqA1 GLU 12 HB3 -0.00 0.06 0.13 -0.04 1.99 2.13 1zaqA1 GLU 12 HG2 0.01 0.02 0.18 -0.04 2.34 2.51 1zaqA1 GLU 12 HG3 0.01 -0.03 0.05 -0.04 2.34 2.34 1zaqA1 TYR 13 H 0.06 -0.05 0.04 -0.55 8.29 7.79 1zaqA1 TYR 13 HA -0.05 0.08 0.46 -0.75 4.56 4.30 1zaqA1 TYR 13 HB2 -0.14 0.26 0.00 -0.04 3.06 3.15 1zaqA1 TYR 13 HB3 -0.05 -0.09 -0.06 -0.04 2.98 2.74 1zaqA1 TYR 13 HD2 -0.08 -0.02 -0.01 -0.04 7.15 7.00 1zaqA1 TYR 13 HE2 0.00 0.00 -0.04 -0.04 6.85 6.77 1zaqA1 GLN 14 H 0.38 0.17 -0.05 -0.55 8.47 8.43 1zaqA1 GLN 14 HA -0.03 0.29 0.77 -0.75 4.36 4.64 1zaqA1 GLN 14 HB2 0.36 -0.02 -0.03 -0.04 2.15 2.42 1zaqA1 GLN 14 HB3 0.11 0.00 0.04 -0.04 2.02 2.13 1zaqA1 GLN 14 HG2 -0.03 0.07 -0.09 -0.04 2.40 2.31 1zaqA1 GLN 14 HG3 0.21 0.01 -0.04 -0.04 2.39 2.54 1zaqA1 GLN 14 HE21 0.07 -0.01 0.01 -0.04 6.97 7.00 1zaqA1 GLN 14 HE22 0.03 0.05 0.05 -0.04 7.69 7.77 1zaqA1 CYS 15 H 0.03 0.30 0.14 -0.55 8.50 8.42 1zaqA1 CYS 15 HA -0.00 -0.11 0.92 -0.75 4.58 4.64 1zaqA1 CYS 15 HB2 -0.01 0.08 0.05 -0.04 2.97 3.05 1zaqA1 CYS 15 HB3 -0.03 -0.02 0.02 -0.04 2.97 2.90 1zaqA1 GLN 16 H -0.01 -0.20 -0.02 -0.55 8.47 7.69 1zaqA1 GLN 16 HA 0.01 0.29 0.72 -0.75 4.36 4.62 1zaqA1 GLN 16 HB2 0.03 -0.09 -0.31 -0.04 2.15 1.74 1zaqA1 GLN 16 HB3 0.03 -0.05 -0.07 -0.04 2.02 1.88 1zaqA1 GLN 16 HG2 0.03 0.10 -0.02 -0.04 2.40 2.46 1zaqA1 GLN 16 HG3 0.03 -0.02 -0.10 -0.04 2.39 2.26 1zaqA1 GLN 16 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.94 1zaqA1 GLN 16 HE22 0.02 0.04 -0.06 -0.04 7.69 7.64 1zaqA1 PRO 17 HA -0.01 -0.03 0.29 -0.51 4.44 4.17 1zaqA1 PRO 17 HB2 0.01 0.08 0.08 -0.04 2.28 2.40 1zaqA1 PRO 17 HB3 -0.01 0.04 0.06 -0.04 2.02 2.08 1zaqA1 PRO 17 HG2 0.00 0.07 0.04 -0.04 2.03 2.10 1zaqA1 PRO 17 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 1zaqA1 PRO 17 HD2 0.01 0.16 0.04 -0.04 3.68 3.84 1zaqA1 PRO 17 HD3 -0.00 0.13 -0.09 -0.04 3.65 3.65 1zaqA1 LEU 18 H 0.02 -0.10 0.20 -0.55 8.37 7.95 1zaqA1 LEU 18 HA 0.07 0.06 0.16 -0.75 4.35 3.89 1zaqA1 LEU 18 HB2 0.03 0.27 0.28 -0.04 1.64 2.18 1zaqA1 LEU 18 HB3 0.04 0.04 0.07 -0.04 1.64 1.75 1zaqA1 LEU 18 HG 0.04 -0.19 -0.27 -0.04 1.64 1.17 1zaqA1 LEU 18 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 1zaqA1 LEU 18 HD23 0.05 0.03 0.01 -0.04 0.89 0.94 1zaqA1 ASN 19 H 0.07 -0.10 -0.09 -0.55 8.53 7.86 1zaqA1 ASN 19 HA 0.04 0.14 0.41 -0.75 4.76 4.60 1zaqA1 ASN 19 HB2 0.05 -0.00 -0.05 -0.04 2.88 2.83 1zaqA1 ASN 19 HB3 0.07 -0.05 0.09 -0.04 2.79 2.87 1zaqA1 ASN 19 HD21 0.03 0.03 -0.04 -0.04 7.03 7.02 1zaqA1 ASN 19 HD22 0.05 0.05 -0.05 -0.04 7.74 7.75 1zaqA1 GLN 20 H 0.03 0.51 0.07 -0.55 8.47 8.53 1zaqA1 GLN 20 HA 0.02 0.03 0.36 -0.75 4.36 4.02 1zaqA1 GLN 20 HB2 0.03 0.12 -0.44 -0.04 2.15 1.82 1zaqA1 GLN 20 HB3 0.02 0.01 0.17 -0.04 2.02 2.18 1zaqA1 GLN 20 HG2 0.02 0.01 0.02 -0.04 2.40 2.40 1zaqA1 GLN 20 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.33 1zaqA1 GLN 20 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1zaqA1 GLN 20 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1zaqA1 THR 21 H 0.04 0.39 0.22 -0.55 8.28 8.37 1zaqA1 THR 21 HA 0.03 0.20 0.82 -0.75 4.39 4.69 1zaqA1 THR 21 HB 0.02 -0.02 -0.03 -0.04 4.32 4.25 1zaqA1 THR 21 HG23 0.02 0.02 0.07 -0.04 1.22 1.28 1zaqA1 SER 22 H 0.08 0.05 -0.54 -0.55 8.46 7.50 1zaqA1 SER 22 HA 0.13 0.24 0.73 -0.75 4.49 4.83 1zaqA1 SER 22 HB2 0.11 0.11 -0.13 -0.04 3.95 3.99 1zaqA1 SER 22 HB3 0.17 -0.20 0.14 -0.04 3.93 4.00 1zaqA1 TYR 23 H 0.42 0.31 0.08 -0.55 8.29 8.56 1zaqA1 TYR 23 HA 0.01 -0.04 0.59 -0.75 4.56 4.38 1zaqA1 TYR 23 HB2 -0.01 -0.03 0.17 -0.04 3.06 3.15 1zaqA1 TYR 23 HB3 0.01 0.13 -0.22 -0.04 2.98 2.86 1zaqA1 TYR 23 HD2 0.02 -0.11 0.08 -0.04 7.15 7.11 1zaqA1 TYR 23 HE2 -0.14 -0.02 0.10 -0.04 6.85 6.75 1zaqA1 LEU 24 H 0.03 -0.05 0.14 -0.55 8.37 7.95 1zaqA1 LEU 24 HA -0.05 -0.13 -0.02 -0.75 4.35 3.39 1zaqA1 LEU 24 HB2 -0.16 -0.07 -0.45 -0.04 1.64 0.93 1zaqA1 LEU 24 HB3 -0.37 0.24 0.24 -0.04 1.64 1.70 1zaqA1 LEU 24 HG -0.11 0.10 -0.08 -0.04 1.64 1.50 1zaqA1 LEU 24 HD13 -0.11 0.00 -0.05 -0.04 0.93 0.73 1zaqA1 LEU 24 HD23 -0.04 -0.08 -0.22 -0.04 0.89 0.51 1zaqA1 CYS 25 H -0.05 -0.28 0.12 -0.55 8.50 7.74 1zaqA1 CYS 25 HA 0.00 0.10 0.51 -0.75 4.58 4.44 1zaqA1 CYS 25 HB2 0.05 0.14 0.60 -0.04 2.97 3.72 1zaqA1 CYS 25 HB3 0.03 -0.09 0.30 -0.04 2.97 3.17 1zaqA1 VAL 26 H 0.07 0.22 -0.09 -0.55 8.24 7.89 1zaqA1 VAL 26 HA 0.06 0.23 0.57 -0.75 4.13 4.24 1zaqA1 VAL 26 HB 0.09 -0.01 -0.12 -0.04 2.12 2.03 1zaqA1 VAL 26 HG13 0.04 0.02 -0.01 -0.04 0.97 0.98 1zaqA1 VAL 26 HG23 0.06 -0.07 -0.43 -0.04 0.95 0.47 1zaqA1 CYS 27 H 0.02 0.05 0.02 -0.55 8.50 8.04 1zaqA1 CYS 27 HA -0.00 0.28 0.52 -0.75 4.58 4.63 1zaqA1 CYS 27 HB2 0.02 -0.02 0.15 -0.04 2.97 3.08 1zaqA1 CYS 27 HB3 0.01 -0.07 0.06 -0.04 2.97 2.94 1zaqA1 ALA 28 H -0.13 0.29 0.09 -0.55 8.40 8.11 1zaqA1 ALA 28 HA -1.66 0.02 0.25 -0.75 4.34 2.19 1zaqA1 ALA 28 HB3 -0.72 0.08 -0.02 -0.04 1.41 0.71 1zaqA1 GLU 29 H -0.28 0.12 0.06 -0.55 8.60 7.96 1zaqA1 GLU 29 HA -0.04 0.22 0.85 -0.75 4.29 4.56 1zaqA1 GLU 29 HB2 0.02 0.02 0.07 -0.04 2.09 2.15 1zaqA1 GLU 29 HB3 0.06 -0.09 0.18 -0.04 1.99 2.10 1zaqA1 GLU 29 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 1zaqA1 GLU 29 HG3 0.04 0.02 0.01 -0.04 2.34 2.37 1zaqA1 GLY 30 H 0.19 0.10 0.05 -0.55 8.43 8.23 1zaqA1 GLY 30 HA2 -0.04 0.21 0.74 -0.51 4.01 4.42 1zaqA1 GLY 30 HA3 -0.12 0.04 0.39 -0.51 4.01 3.81 1zaqA1 PHE 31 H 0.15 0.49 -0.44 -0.55 8.34 7.99 1zaqA1 PHE 31 HA 0.05 -0.10 0.64 -0.75 4.62 4.47 1zaqA1 PHE 31 HB2 -0.08 -0.06 -0.31 -0.04 3.15 2.67 1zaqA1 PHE 31 HB3 -0.01 -0.00 -0.20 -0.04 3.06 2.80 1zaqA1 PHE 31 HD2 -0.04 -0.28 -0.31 -0.04 7.28 6.60 1zaqA1 PHE 31 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 1zaqA1 PHE 31 HZ 0.03 0.02 0.00 -0.04 7.32 7.33 1zaqA1 ALA 32 H 0.06 0.04 -0.12 -0.55 8.40 7.84 1zaqA1 ALA 32 HA 0.09 0.23 0.66 -0.75 4.34 4.56 1zaqA1 ALA 32 HB3 -0.23 0.00 -0.07 -0.04 1.41 1.07 1zaqA1 PRO 33 HA 0.02 0.22 0.62 -0.51 4.44 4.79 1zaqA1 PRO 33 HB2 -0.01 0.04 0.20 -0.04 2.28 2.47 1zaqA1 PRO 33 HB3 -0.00 0.34 0.26 -0.04 2.02 2.58 1zaqA1 PRO 33 HG2 0.02 -0.02 0.14 -0.04 2.03 2.12 1zaqA1 PRO 33 HG3 0.02 -0.07 0.13 -0.04 2.03 2.08 1zaqA1 PRO 33 HD2 0.04 0.02 0.24 -0.04 3.68 3.95 1zaqA1 PRO 33 HD3 0.07 0.40 0.34 -0.04 3.65 4.42 1zaqA1 ILE 34 H 0.01 0.05 0.17 -0.55 8.25 7.93 1zaqA1 ILE 34 HA -0.08 -0.02 0.27 -0.75 4.18 3.60 1zaqA1 ILE 34 HB 0.11 -0.16 -0.11 -0.04 1.89 1.69 1zaqA1 ILE 34 HG12 0.05 -0.03 -0.16 -0.04 1.49 1.31 1zaqA1 ILE 34 HG13 0.05 0.32 -0.04 -0.04 1.21 1.50 1zaqA1 ILE 34 HG23 0.08 -0.01 -0.03 -0.04 0.93 0.94 1zaqA1 ILE 34 HD13 0.14 -0.02 -0.17 -0.04 0.88 0.79 1zaqA1 PRO 35 HA -0.08 0.14 0.41 -0.51 4.44 4.41 1zaqA1 PRO 35 HB2 -0.17 0.02 -0.02 -0.04 2.28 2.07 1zaqA1 PRO 35 HB3 -0.11 0.03 0.10 -0.04 2.02 2.00 1zaqA1 PRO 35 HG2 -0.35 0.01 0.08 -0.04 2.03 1.73 1zaqA1 PRO 35 HG3 -0.17 0.04 0.08 -0.04 2.03 1.94 1zaqA1 PRO 35 HD2 -0.42 0.06 0.18 -0.04 3.68 3.45 1zaqA1 PRO 35 HD3 -0.17 0.15 0.15 -0.04 3.65 3.74 1zaqA1 HIS 36 H -0.57 0.09 -0.18 -0.55 8.41 7.21 1zaqA1 HIS 36 HA -0.02 0.15 0.57 -0.75 4.63 4.57 1zaqA1 HIS 36 HB2 -0.01 0.01 0.18 -0.04 3.26 3.40 1zaqA1 HIS 36 HB3 -0.02 -0.02 0.06 -0.04 3.20 3.18 1zaqA1 HIS 36 HD2 -0.01 -0.00 0.00 -0.04 6.97 6.92 1zaqA1 HIS 36 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.64 1zaqA1 GLU 37 H 0.04 0.44 -1.12 -0.55 8.60 7.42 1zaqA1 GLU 37 HA -0.15 0.04 0.38 -0.75 4.29 3.80 1zaqA1 GLU 37 HB2 0.06 -0.06 -0.62 -0.04 2.09 1.43 1zaqA1 GLU 37 HB3 -0.12 -0.07 -0.14 -0.04 1.99 1.61 1zaqA1 GLU 37 HG2 -0.02 -0.08 -0.03 -0.04 2.34 2.17 1zaqA1 GLU 37 HG3 -0.49 -0.03 0.12 -0.04 2.34 1.89 1zaqA1 PRO 38 HA -0.05 0.26 0.75 -0.51 4.44 4.88 1zaqA1 PRO 38 HB2 0.02 0.01 -0.02 -0.04 2.28 2.26 1zaqA1 PRO 38 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 1zaqA1 PRO 38 HG2 0.05 -0.03 0.05 -0.04 2.03 2.06 1zaqA1 PRO 38 HG3 0.01 0.08 -0.02 -0.04 2.03 2.06 1zaqA1 PRO 38 HD2 -0.10 0.09 0.20 -0.04 3.68 3.82 1zaqA1 PRO 38 HD3 -0.04 0.21 -0.04 -0.04 3.65 3.73 1zaqA1 HIS 39 H -0.33 0.12 0.12 -0.55 8.41 7.78 1zaqA1 HIS 39 HA 0.04 0.15 0.09 -0.75 4.63 4.16 1zaqA1 HIS 39 HB2 0.04 -0.05 0.18 -0.04 3.26 3.39 1zaqA1 HIS 39 HB3 0.08 0.14 0.26 -0.04 3.20 3.64 1zaqA1 HIS 39 HD2 0.06 -0.03 -0.44 -0.04 6.97 6.52 1zaqA1 HIS 39 HE1 0.06 0.01 0.06 -0.04 7.75 7.83 1zaqA1 ARG 40 H -0.36 -0.05 -0.85 -0.55 8.46 6.66 1zaqA1 ARG 40 HA 0.10 0.17 0.78 -0.75 4.34 4.63 1zaqA1 ARG 40 HB2 -0.03 -0.06 -0.10 -0.04 1.90 1.66 1zaqA1 ARG 40 HB3 0.04 0.03 -0.14 -0.04 1.80 1.69 1zaqA1 ARG 40 HG2 0.11 -0.01 0.04 -0.04 1.67 1.76 1zaqA1 ARG 40 HG3 0.28 0.02 -0.15 -0.04 1.67 1.78 1zaqA1 ARG 40 HD2 0.07 0.01 -0.04 -0.04 3.22 3.22 1zaqA1 ARG 40 HD3 0.09 -0.02 -0.03 -0.04 3.22 3.22 1zaqA1 CYS 41 H 0.06 0.19 0.11 -0.55 8.50 8.31 1zaqA1 CYS 41 HA 0.06 0.20 0.73 -0.75 4.58 4.81 1zaqA1 CYS 41 HB2 0.25 -0.02 -0.15 -0.04 2.97 3.00 1zaqA1 CYS 41 HB3 0.22 -0.17 -0.34 -0.04 2.97 2.64 1zaqA1 GLN 42 H 0.10 0.21 0.07 -0.55 8.47 8.31 1zaqA1 GLN 42 HA 0.09 0.18 0.78 -0.75 4.36 4.65 1zaqA1 GLN 42 HB2 0.02 -0.04 -0.12 -0.04 2.15 1.97 1zaqA1 GLN 42 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1zaqA1 GLN 42 HG2 0.03 0.01 0.17 -0.04 2.40 2.56 1zaqA1 GLN 42 HG3 0.04 0.03 0.05 -0.04 2.39 2.47 1zaqA1 GLN 42 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.91 1zaqA1 GLN 42 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 1zaqA1 MET 43 H 0.25 -0.04 -0.00 -0.55 8.47 8.13 1zaqA1 MET 43 HA -0.47 0.04 0.49 -0.75 4.52 3.83 1zaqA1 MET 43 HB2 0.01 -0.01 -0.49 -0.04 2.15 1.63 1zaqA1 MET 43 HB3 -0.09 0.11 0.09 -0.04 2.03 2.10 1zaqA1 MET 43 HG2 -0.33 0.03 0.05 -0.04 2.63 2.34 1zaqA1 MET 43 HG3 -0.72 -0.03 0.09 -0.04 2.56 1.86 1zaqA1 MET 43 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 1zaqA1 PHE 44 H -0.10 0.14 -0.09 -0.55 8.34 7.73 1zaqA1 PHE 44 HA -0.07 0.09 0.14 -0.75 4.62 4.03 1zaqA1 PHE 44 HB2 -0.13 -0.07 -0.08 -0.04 3.15 2.83 1zaqA1 PHE 44 HB3 -0.11 0.05 0.01 -0.04 3.06 2.97 1zaqA1 PHE 44 HD2 -0.05 -0.02 -0.06 -0.04 7.28 7.11 1zaqA1 PHE 44 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.30 1zaqA1 PHE 44 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25