============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 1 1.000 24.626 -7.494 -0.686 -99.200 -91.000 PHE 5 1.000 23.793 8.545 -4.388 -99.200 -91.000 PHE 11 1.000 23.812 -0.233 1.276 -99.200 -91.000 PHE 15 1.000 14.061 -6.062 3.926 -99.200 -91.000 HIS 20 0.900 21.073 2.938 2.039 -99.200 -91.000 HIS 24 0.900 21.871 6.423 -1.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA4 PHE 2 H 0.04 1.01 -0.14 -0.55 8.34 8.69 1znmA4 PHE 2 HA 0.06 -0.03 0.10 -0.75 4.62 4.00 1znmA4 PHE 2 HB2 0.37 -0.09 0.00 -0.04 3.15 3.38 1znmA4 PHE 2 HB3 0.17 0.06 0.05 -0.04 3.06 3.30 1znmA4 PHE 2 HD2 0.06 0.03 -0.18 -0.04 7.28 7.15 1znmA4 PHE 2 HE2 0.03 -0.08 -0.15 -0.04 7.38 7.14 1znmA4 PHE 2 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.29 1znmA4 GLN 3 H 0.45 0.21 0.07 -0.55 8.47 8.66 1znmA4 GLN 3 HA -0.47 -0.10 0.54 -0.75 4.36 3.57 1znmA4 GLN 3 HB2 -0.06 0.26 0.02 -0.04 2.15 2.33 1znmA4 GLN 3 HB3 -0.02 -0.08 -0.23 -0.04 2.02 1.65 1znmA4 GLN 3 HG2 -0.10 -0.02 -0.16 -0.04 2.40 2.07 1znmA4 GLN 3 HG3 -0.27 0.05 0.09 -0.04 2.39 2.22 1znmA4 GLN 3 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.84 1znmA4 GLN 3 HE22 -0.05 -0.03 0.01 -0.04 7.69 7.59 1znmA4 CYS 4 H -0.77 0.54 0.18 -0.55 8.50 7.91 1znmA4 CYS 4 HA -0.28 0.06 0.71 -0.75 4.58 4.32 1znmA4 CYS 4 HB2 -0.78 -0.06 -0.16 -0.04 2.97 1.93 1znmA4 CYS 4 HB3 -0.29 0.28 -0.13 -0.04 2.97 2.79 1znmA4 THR 5 H 0.20 0.12 0.09 -0.55 8.28 8.14 1znmA4 THR 5 HA 0.01 0.23 0.73 -0.75 4.39 4.61 1znmA4 THR 5 HB 0.09 -0.01 0.07 -0.04 4.32 4.43 1znmA4 THR 5 HG23 0.01 0.00 0.06 -0.04 1.22 1.26 1znmA4 PHE 6 H 0.17 0.07 -0.03 -0.55 8.34 8.00 1znmA4 PHE 6 HA -0.06 0.32 0.78 -0.75 4.62 4.90 1znmA4 PHE 6 HB2 0.02 0.06 -0.07 -0.04 3.15 3.11 1znmA4 PHE 6 HB3 -0.40 -0.10 0.12 -0.04 3.06 2.64 1znmA4 PHE 6 HD2 -0.53 -0.04 0.05 -0.04 7.28 6.72 1znmA4 PHE 6 HE2 -0.05 0.03 0.03 -0.04 7.38 7.35 1znmA4 PHE 6 HZ -0.00 0.04 0.04 -0.04 7.32 7.36 1znmA4 CYS 8 HA -0.05 -0.01 0.01 -0.75 4.58 3.78 1znmA4 CYS 8 HB2 -0.00 0.02 -0.06 -0.04 2.97 2.88 1znmA4 CYS 8 HB3 -0.03 0.00 0.06 -0.04 2.97 2.96 1znmA4 CYS 9 H 0.03 0.24 0.05 -0.55 8.50 8.28 1znmA4 CYS 9 HA 0.11 0.02 0.37 -0.75 4.58 4.32 1znmA4 CYS 9 HB2 0.23 0.01 0.10 -0.04 2.97 3.27 1znmA4 CYS 9 HB3 0.18 0.08 0.19 -0.04 2.97 3.38 1znmA4 GLY 10 H 0.09 0.30 0.00 -0.55 8.43 8.28 1znmA4 GLY 10 HA2 0.01 -0.14 0.11 -0.51 4.01 3.48 1znmA4 GLY 10 HA3 -0.01 0.08 0.22 -0.51 4.01 3.79 1znmA4 LYS 11 H 0.16 -0.12 -0.31 -0.55 8.42 7.59 1znmA4 LYS 11 HA -0.01 0.18 0.42 -0.75 4.32 4.16 1znmA4 LYS 11 HB2 0.13 -0.10 0.01 -0.04 1.87 1.86 1znmA4 LYS 11 HB3 -0.10 0.02 0.03 -0.04 1.79 1.70 1znmA4 LYS 11 HG2 0.16 0.15 -0.02 -0.04 1.46 1.71 1znmA4 LYS 11 HG3 0.38 -0.02 0.01 -0.04 1.46 1.78 1znmA4 LYS 11 HD2 0.04 -0.11 0.14 -0.04 1.69 1.72 1znmA4 LYS 11 HD3 0.08 0.04 0.04 -0.04 1.68 1.80 1znmA4 LYS 11 HE2 0.21 -0.00 0.02 -0.04 2.99 3.17 1znmA4 LYS 11 HE3 0.10 0.02 0.05 -0.04 2.99 3.13 1znmA4 ARG 12 H -0.07 0.15 0.14 -0.55 8.46 8.13 1znmA4 ARG 12 HA -0.32 0.12 0.89 -0.75 4.34 4.27 1znmA4 ARG 12 HB2 -0.07 0.03 0.04 -0.04 1.90 1.85 1znmA4 ARG 12 HB3 -0.03 -0.03 -0.00 -0.04 1.80 1.69 1znmA4 ARG 12 HG2 -0.11 0.03 0.08 -0.04 1.67 1.64 1znmA4 ARG 12 HG3 -0.07 0.03 0.01 -0.04 1.67 1.60 1znmA4 ARG 12 HD2 -0.03 -0.05 -0.08 -0.04 3.22 3.02 1znmA4 ARG 12 HD3 -0.03 0.07 -0.15 -0.04 3.22 3.07 1znmA4 PHE 13 H -0.19 0.22 -0.19 -0.55 8.34 7.62 1znmA4 PHE 13 HA -0.07 0.16 0.66 -0.75 4.62 4.61 1znmA4 PHE 13 HB2 0.14 -0.17 -0.18 -0.04 3.15 2.89 1znmA4 PHE 13 HB3 0.15 0.04 -0.19 -0.04 3.06 3.02 1znmA4 PHE 13 HD2 -0.07 0.07 -0.51 -0.04 7.28 6.72 1znmA4 PHE 13 HE2 -0.85 0.00 -0.13 -0.04 7.38 6.37 1znmA4 PHE 13 HZ 0.18 -0.08 -0.06 -0.04 7.32 7.32 1znmA4 SER 14 H 0.06 0.09 0.05 -0.55 8.46 8.12 1znmA4 SER 14 HA -0.03 0.19 0.62 -0.75 4.49 4.52 1znmA4 SER 14 HB2 -0.01 0.08 0.02 -0.04 3.95 4.00 1znmA4 SER 14 HB3 -0.02 -0.11 0.16 -0.04 3.93 3.92 1znmA4 LEU 15 H -0.01 0.00 0.09 -0.55 8.37 7.91 1znmA4 LEU 15 HA -0.32 0.30 0.64 -0.75 4.35 4.22 1znmA4 LEU 15 HB2 0.02 -0.04 0.15 -0.04 1.64 1.74 1znmA4 LEU 15 HB3 -0.03 0.19 -0.22 -0.04 1.64 1.53 1znmA4 LEU 15 HG 0.09 -0.38 -0.21 -0.04 1.64 1.10 1znmA4 LEU 15 HD13 0.20 0.01 0.01 -0.04 0.93 1.11 1znmA4 LEU 15 HD23 0.04 0.04 -0.04 -0.04 0.89 0.88 1znmA4 ASP 16 H 0.22 0.25 0.14 -0.55 8.40 8.45 1znmA4 ASP 16 HA 0.39 0.11 0.39 -0.75 4.63 4.77 1znmA4 ASP 16 HB2 0.29 0.10 0.14 -0.04 2.71 3.20 1znmA4 ASP 16 HB3 0.19 -0.04 0.20 -0.04 2.70 3.01 1znmA4 PHE 17 H 0.25 0.14 -0.07 -0.55 8.34 8.10 1znmA4 PHE 17 HA 0.01 0.11 0.36 -0.75 4.62 4.34 1znmA4 PHE 17 HB2 0.01 0.07 0.11 -0.04 3.15 3.31 1znmA4 PHE 17 HB3 0.02 -0.10 0.09 -0.04 3.06 3.03 1znmA4 PHE 17 HD2 -0.00 -0.02 0.02 -0.04 7.28 7.24 1znmA4 PHE 17 HE2 -0.01 0.04 -0.03 -0.04 7.38 7.34 1znmA4 PHE 17 HZ -0.00 0.05 -0.03 -0.04 7.32 7.29 1znmA4 ASN 18 H -0.12 0.03 -0.26 -0.55 8.53 7.63 1znmA4 ASN 18 HA -0.58 0.12 0.41 -0.75 4.76 3.95 1znmA4 ASN 18 HB2 -0.20 -0.09 0.14 -0.04 2.88 2.69 1znmA4 ASN 18 HB3 -0.11 -0.14 0.05 -0.04 2.79 2.56 1znmA4 ASN 18 HD21 -0.05 -0.11 0.07 -0.04 7.03 6.90 1znmA4 ASN 18 HD22 -0.08 0.09 0.03 -0.04 7.74 7.73 1znmA4 LEU 19 H -0.00 0.26 -0.53 -0.55 8.37 7.55 1znmA4 LEU 19 HA -0.45 -0.03 0.41 -0.75 4.35 3.52 1znmA4 LEU 19 HB2 0.43 0.08 -0.09 -0.04 1.64 2.02 1znmA4 LEU 19 HB3 0.02 0.07 0.30 -0.04 1.64 1.99 1znmA4 LEU 19 HG -0.57 -0.02 -0.06 -0.04 1.64 0.95 1znmA4 LEU 19 HD13 -0.19 0.00 -0.26 -0.04 0.93 0.45 1znmA4 LEU 19 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 1znmA4 LYS 20 H -0.06 0.62 0.09 -0.55 8.42 8.52 1znmA4 LYS 20 HA -0.14 0.06 0.52 -0.75 4.32 4.01 1znmA4 LYS 20 HB2 -0.00 0.06 0.13 -0.04 1.87 2.02 1znmA4 LYS 20 HB3 -0.03 0.04 -0.03 -0.04 1.79 1.72 1znmA4 LYS 20 HG2 -0.08 -0.01 -0.05 -0.04 1.46 1.27 1znmA4 LYS 20 HG3 -0.03 -0.02 -0.01 -0.04 1.46 1.35 1znmA4 LYS 20 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 1znmA4 LYS 20 HD3 -0.05 0.02 -0.03 -0.04 1.68 1.58 1znmA4 LYS 20 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1znmA4 LYS 20 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1znmA4 THR 21 H -0.11 0.49 -0.06 -0.55 8.28 8.04 1znmA4 THR 21 HA -0.06 0.04 0.34 -0.75 4.39 3.95 1znmA4 THR 21 HB -0.36 0.07 0.23 -0.04 4.32 4.22 1znmA4 THR 21 HG23 -0.20 -0.01 -0.10 -0.04 1.22 0.87 1znmA4 HIS 22 H -0.21 0.11 -1.06 -0.55 8.41 6.71 1znmA4 HIS 22 HA -0.20 0.17 0.80 -0.75 4.63 4.64 1znmA4 HIS 22 HB2 -0.25 0.03 0.01 -0.04 3.26 3.02 1znmA4 HIS 22 HB3 -0.74 0.08 0.18 -0.04 3.20 2.68 1znmA4 HIS 22 HD2 0.05 0.04 -0.02 -0.04 6.97 6.99 1znmA4 HIS 22 HE1 0.67 -0.09 -0.06 -0.04 7.75 8.23 1znmA4 VAL 23 H -0.30 0.45 0.15 -0.55 8.24 7.98 1znmA4 VAL 23 HA -0.33 -0.08 0.35 -0.75 4.13 3.33 1znmA4 VAL 23 HB -0.04 -0.02 0.05 -0.04 2.12 2.06 1znmA4 VAL 23 HG13 -0.09 0.07 0.13 -0.04 0.97 1.04 1znmA4 VAL 23 HG23 -0.16 -0.00 0.02 -0.04 0.95 0.76 1znmA4 LYS 24 H -0.24 0.26 -0.93 -0.55 8.42 6.96 1znmA4 LYS 24 HA -0.14 -0.02 0.24 -0.75 4.32 3.64 1znmA4 LYS 24 HB2 -0.17 0.13 -0.13 -0.04 1.87 1.65 1znmA4 LYS 24 HB3 -0.14 -0.01 -0.11 -0.04 1.79 1.48 1znmA4 LYS 24 HG2 -0.09 -0.00 0.01 -0.04 1.46 1.34 1znmA4 LYS 24 HG3 -0.09 0.04 -0.02 -0.04 1.46 1.35 1znmA4 LYS 24 HD2 -0.05 -0.06 -0.07 -0.04 1.69 1.47 1znmA4 LYS 24 HD3 -0.07 0.01 -0.04 -0.04 1.68 1.54 1znmA4 LYS 24 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1znmA4 LYS 24 HE3 -0.05 0.08 -0.03 -0.04 2.99 2.95 1znmA4 ILE 25 H -0.44 0.56 -0.38 -0.55 8.25 7.44 1znmA4 ILE 25 HA -0.17 0.08 0.49 -0.75 4.18 3.83 1znmA4 ILE 25 HB -0.54 -0.13 0.14 -0.04 1.89 1.32 1znmA4 ILE 25 HG12 -0.20 -0.03 0.05 -0.04 1.49 1.27 1znmA4 ILE 25 HG13 -0.28 -0.02 0.05 -0.04 1.21 0.92 1znmA4 ILE 25 HG23 -0.06 -0.00 -0.02 -0.04 0.93 0.81 1znmA4 ILE 25 HD13 -0.64 -0.03 0.09 -0.04 0.88 0.25 1znmA4 HIS 26 H -0.96 0.10 0.05 -0.55 8.41 7.06 1znmA4 HIS 26 HA -1.03 -0.00 0.34 -0.75 4.63 3.19 1znmA4 HIS 26 HB2 -0.51 0.09 0.08 -0.04 3.26 2.88 1znmA4 HIS 26 HB3 -2.21 -0.03 0.11 -0.04 3.20 1.03 1znmA4 HIS 26 HD2 0.20 -0.05 0.06 -0.04 6.97 7.13 1znmA4 HIS 26 HE1 0.08 0.03 0.00 -0.04 7.75 7.81 1znmA4 THR 27 H -0.23 0.34 -0.94 -0.55 8.28 6.89 1znmA4 THR 27 HA -0.08 0.06 0.69 -0.75 4.39 4.30 1znmA4 THR 27 HB -0.07 -0.07 -0.00 -0.04 4.32 4.14 1znmA4 THR 27 HG23 -0.07 -0.01 -0.17 -0.04 1.22 0.92 1znmA4 GLY 28 H -0.14 0.23 -0.05 -0.55 8.43 7.92 1znmA4 GLY 28 HA2 -0.07 -0.06 0.31 -0.51 4.01 3.68 1znmA4 GLY 28 HA3 -0.04 -0.00 0.25 -0.51 4.01 3.71