============================================================================= 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 19.956 -5.224 -5.605 -99.200 -91.000 PHE 5 1.000 15.986 5.005 6.775 -99.200 -91.000 PHE 11 1.000 20.891 1.186 -1.743 -99.200 -91.000 PHE 15 1.000 30.321 -7.814 -0.152 -99.200 -91.000 HIS 20 0.900 22.989 3.088 1.339 -99.200 -91.000 HIS 24 0.900 19.476 4.135 5.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA9 PHE 2 H 0.05 0.92 -0.19 -0.55 8.34 8.56 1znmA9 PHE 2 HA 0.07 -0.02 0.08 -0.75 4.62 4.00 1znmA9 PHE 2 HB2 0.38 -0.09 -0.04 -0.04 3.15 3.36 1znmA9 PHE 2 HB3 0.21 0.06 0.06 -0.04 3.06 3.34 1znmA9 PHE 2 HD2 0.08 0.02 -0.20 -0.04 7.28 7.14 1znmA9 PHE 2 HE2 0.04 -0.08 -0.14 -0.04 7.38 7.16 1znmA9 PHE 2 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1znmA9 GLN 3 H 0.46 0.21 0.07 -0.55 8.47 8.67 1znmA9 GLN 3 HA -0.48 -0.12 0.56 -0.75 4.36 3.57 1znmA9 GLN 3 HB2 -0.06 0.24 0.07 -0.04 2.15 2.35 1znmA9 GLN 3 HB3 -0.01 -0.09 -0.22 -0.04 2.02 1.66 1znmA9 GLN 3 HG2 -0.16 0.18 -0.23 -0.04 2.40 2.15 1znmA9 GLN 3 HG3 -0.20 0.00 0.16 -0.04 2.39 2.31 1znmA9 GLN 3 HE21 -0.00 -0.06 -0.11 -0.04 6.97 6.76 1znmA9 GLN 3 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1znmA9 CYS 4 H -0.75 0.56 0.21 -0.55 8.50 7.98 1znmA9 CYS 4 HA -0.18 0.07 0.70 -0.75 4.58 4.41 1znmA9 CYS 4 HB2 -0.74 -0.06 -0.16 -0.04 2.97 1.96 1znmA9 CYS 4 HB3 -0.24 0.23 -0.16 -0.04 2.97 2.76 1znmA9 THR 5 H 0.23 0.06 0.12 -0.55 8.28 8.14 1znmA9 THR 5 HA 0.02 0.17 0.53 -0.75 4.39 4.36 1znmA9 THR 5 HB 0.09 -0.02 0.07 -0.04 4.32 4.42 1znmA9 THR 5 HG23 0.01 0.01 0.06 -0.04 1.22 1.26 1znmA9 PHE 6 H 0.18 0.03 0.10 -0.55 8.34 8.10 1znmA9 PHE 6 HA -0.06 0.33 0.79 -0.75 4.62 4.92 1znmA9 PHE 6 HB2 0.03 0.07 -0.06 -0.04 3.15 3.15 1znmA9 PHE 6 HB3 -0.38 -0.11 0.15 -0.04 3.06 2.68 1znmA9 PHE 6 HD2 -0.55 -0.04 0.06 -0.04 7.28 6.71 1znmA9 PHE 6 HE2 -0.04 0.03 0.03 -0.04 7.38 7.36 1znmA9 PHE 6 HZ 0.00 0.05 0.05 -0.04 7.32 7.39 1znmA9 CYS 8 HA -0.04 -0.01 0.02 -0.75 4.58 3.79 1znmA9 CYS 8 HB2 0.00 0.02 -0.06 -0.04 2.97 2.89 1znmA9 CYS 8 HB3 -0.02 0.00 0.06 -0.04 2.97 2.97 1znmA9 CYS 9 H 0.03 0.26 0.21 -0.55 8.50 8.45 1znmA9 CYS 9 HA 0.12 0.02 0.38 -0.75 4.58 4.34 1znmA9 CYS 9 HB2 0.23 0.02 0.11 -0.04 2.97 3.29 1znmA9 CYS 9 HB3 0.16 0.10 0.25 -0.04 2.97 3.44 1znmA9 GLY 10 H 0.10 0.31 0.02 -0.55 8.43 8.32 1znmA9 GLY 10 HA2 0.03 -0.19 0.09 -0.51 4.01 3.43 1znmA9 GLY 10 HA3 0.00 0.10 0.18 -0.51 4.01 3.78 1znmA9 LYS 11 H 0.18 -0.13 -0.32 -0.55 8.42 7.60 1znmA9 LYS 11 HA 0.01 0.19 0.44 -0.75 4.32 4.20 1znmA9 LYS 11 HB2 0.32 -0.10 0.01 -0.04 1.87 2.06 1znmA9 LYS 11 HB3 -0.07 0.04 0.01 -0.04 1.79 1.73 1znmA9 LYS 11 HG2 0.11 0.07 0.08 -0.04 1.46 1.68 1znmA9 LYS 11 HG3 0.27 0.01 -0.00 -0.04 1.46 1.70 1znmA9 LYS 11 HD2 0.26 0.01 0.02 -0.04 1.69 1.94 1znmA9 LYS 11 HD3 0.36 -0.01 0.02 -0.04 1.68 2.00 1znmA9 LYS 11 HE2 0.09 0.02 0.07 -0.04 2.99 3.13 1znmA9 LYS 11 HE3 0.12 -0.00 0.03 -0.04 2.99 3.10 1znmA9 ARG 12 H -0.05 0.16 0.15 -0.55 8.46 8.16 1znmA9 ARG 12 HA -0.36 0.10 0.90 -0.75 4.34 4.23 1znmA9 ARG 12 HB2 -0.06 0.03 0.02 -0.04 1.90 1.85 1znmA9 ARG 12 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.72 1znmA9 ARG 12 HG2 -0.03 -0.01 -0.05 -0.04 1.67 1.54 1znmA9 ARG 12 HG3 -0.10 0.03 0.11 -0.04 1.67 1.67 1znmA9 ARG 12 HD2 -0.08 0.05 -0.01 -0.04 3.22 3.13 1znmA9 ARG 12 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.12 1znmA9 PHE 13 H -0.17 0.24 -0.23 -0.55 8.34 7.62 1znmA9 PHE 13 HA -0.01 0.18 0.72 -0.75 4.62 4.76 1znmA9 PHE 13 HB2 0.18 -0.19 -0.18 -0.04 3.15 2.93 1znmA9 PHE 13 HB3 0.20 0.02 -0.17 -0.04 3.06 3.06 1znmA9 PHE 13 HD2 -0.05 0.11 -0.48 -0.04 7.28 6.82 1znmA9 PHE 13 HE2 -0.93 0.01 -0.13 -0.04 7.38 6.29 1znmA9 PHE 13 HZ 0.11 -0.09 -0.06 -0.04 7.32 7.24 1znmA9 SER 14 H 0.16 0.07 0.02 -0.55 8.46 8.16 1znmA9 SER 14 HA -0.01 0.22 0.75 -0.75 4.49 4.70 1znmA9 SER 14 HB2 0.00 0.02 -0.00 -0.04 3.95 3.93 1znmA9 SER 14 HB3 0.03 0.08 -0.00 -0.04 3.93 4.00 1znmA9 LEU 15 H 0.07 0.00 0.12 -0.55 8.37 8.02 1znmA9 LEU 15 HA -0.30 0.32 0.75 -0.75 4.35 4.37 1znmA9 LEU 15 HB2 -0.01 0.07 -0.20 -0.04 1.64 1.46 1znmA9 LEU 15 HB3 0.08 -0.17 0.00 -0.04 1.64 1.51 1znmA9 LEU 15 HG 0.03 -0.22 0.18 -0.04 1.64 1.59 1znmA9 LEU 15 HD13 -0.14 0.10 0.07 -0.04 0.93 0.92 1znmA9 LEU 15 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1znmA9 ASP 16 H 0.23 0.25 0.14 -0.55 8.40 8.47 1znmA9 ASP 16 HA 0.39 0.11 0.38 -0.75 4.63 4.76 1znmA9 ASP 16 HB2 0.28 0.10 0.14 -0.04 2.71 3.19 1znmA9 ASP 16 HB3 0.20 -0.04 0.21 -0.04 2.70 3.02 1znmA9 PHE 17 H 0.27 0.14 -0.07 -0.55 8.34 8.12 1znmA9 PHE 17 HA 0.01 0.10 0.37 -0.75 4.62 4.35 1znmA9 PHE 17 HB2 0.02 0.01 0.13 -0.04 3.15 3.27 1znmA9 PHE 17 HB3 0.01 -0.02 0.05 -0.04 3.06 3.06 1znmA9 PHE 17 HD2 0.00 -0.01 -0.07 -0.04 7.28 7.16 1znmA9 PHE 17 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1znmA9 PHE 17 HZ -0.01 0.04 -0.00 -0.04 7.32 7.31 1znmA9 ASN 18 H 0.22 0.03 -0.26 -0.55 8.53 7.97 1znmA9 ASN 18 HA 0.10 0.12 0.42 -0.75 4.76 4.64 1znmA9 ASN 18 HB2 0.11 -0.27 0.16 -0.04 2.88 2.84 1znmA9 ASN 18 HB3 0.10 0.05 0.11 -0.04 2.79 3.01 1znmA9 ASN 18 HD21 0.11 0.05 0.02 -0.04 7.03 7.17 1znmA9 ASN 18 HD22 0.10 0.05 -0.01 -0.04 7.74 7.84 1znmA9 LEU 19 H 0.11 0.28 -0.54 -0.55 8.37 7.68 1znmA9 LEU 19 HA -0.31 -0.03 0.40 -0.75 4.35 3.65 1znmA9 LEU 19 HB2 0.47 0.06 -0.11 -0.04 1.64 2.02 1znmA9 LEU 19 HB3 0.01 0.07 0.29 -0.04 1.64 1.98 1znmA9 LEU 19 HG -0.57 -0.01 -0.06 -0.04 1.64 0.95 1znmA9 LEU 19 HD13 -0.22 0.01 -0.27 -0.04 0.93 0.41 1znmA9 LEU 19 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 1znmA9 LYS 20 H -0.11 0.60 0.10 -0.55 8.42 8.45 1znmA9 LYS 20 HA -0.19 0.05 0.49 -0.75 4.32 3.91 1znmA9 LYS 20 HB2 -0.15 0.02 0.12 -0.04 1.87 1.82 1znmA9 LYS 20 HB3 -0.19 0.06 -0.03 -0.04 1.79 1.58 1znmA9 LYS 20 HG2 -0.14 -0.01 0.01 -0.04 1.46 1.27 1znmA9 LYS 20 HG3 -0.13 -0.01 -0.02 -0.04 1.46 1.26 1znmA9 LYS 20 HD2 -0.10 -0.00 -0.03 -0.04 1.69 1.52 1znmA9 LYS 20 HD3 -0.15 -0.00 -0.04 -0.04 1.68 1.46 1znmA9 LYS 20 HE2 -0.12 -0.01 -0.05 -0.04 2.99 2.76 1znmA9 LYS 20 HE3 -0.09 0.02 -0.04 -0.04 2.99 2.84 1znmA9 THR 21 H -0.15 0.47 -0.12 -0.55 8.28 7.92 1znmA9 THR 21 HA -0.14 0.03 0.33 -0.75 4.39 3.85 1znmA9 THR 21 HB -0.03 0.02 0.23 -0.04 4.32 4.50 1znmA9 THR 21 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.13 1znmA9 HIS 22 H -0.16 0.12 -1.07 -0.55 8.41 6.75 1znmA9 HIS 22 HA -0.15 0.18 0.81 -0.75 4.63 4.72 1znmA9 HIS 22 HB2 -0.12 0.03 0.01 -0.04 3.26 3.14 1znmA9 HIS 22 HB3 -0.62 0.12 0.18 -0.04 3.20 2.83 1znmA9 HIS 22 HD2 0.13 0.04 -0.02 -0.04 6.97 7.08 1znmA9 HIS 22 HE1 0.71 -0.09 -0.05 -0.04 7.75 8.27 1znmA9 VAL 23 H -0.29 0.44 0.17 -0.55 8.24 8.01 1znmA9 VAL 23 HA -0.36 -0.06 0.38 -0.75 4.13 3.34 1znmA9 VAL 23 HB -0.08 0.01 0.16 -0.04 2.12 2.17 1znmA9 VAL 23 HG13 -0.22 -0.03 0.01 -0.04 0.97 0.69 1znmA9 VAL 23 HG23 -0.01 -0.02 0.00 -0.04 0.95 0.88 1znmA9 LYS 24 H -0.26 0.28 -0.92 -0.55 8.42 6.97 1znmA9 LYS 24 HA -0.18 -0.02 0.23 -0.75 4.32 3.60 1znmA9 LYS 24 HB2 -0.17 0.11 0.05 -0.04 1.87 1.82 1znmA9 LYS 24 HB3 -0.20 0.09 -0.12 -0.04 1.79 1.52 1znmA9 LYS 24 HG2 -0.14 -0.00 -0.16 -0.04 1.46 1.12 1znmA9 LYS 24 HG3 -0.13 -0.07 0.04 -0.04 1.46 1.26 1znmA9 LYS 24 HD2 -0.12 -0.03 -0.03 -0.04 1.69 1.47 1znmA9 LYS 24 HD3 -0.12 0.02 -0.05 -0.04 1.68 1.48 1znmA9 LYS 24 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.84 1znmA9 LYS 24 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.84 1znmA9 ILE 25 H -0.47 0.51 -0.60 -0.55 8.25 7.14 1znmA9 ILE 25 HA -0.18 0.01 0.58 -0.75 4.18 3.84 1znmA9 ILE 25 HB -0.51 -0.10 0.13 -0.04 1.89 1.37 1znmA9 ILE 25 HG12 -0.19 -0.02 0.03 -0.04 1.49 1.27 1znmA9 ILE 25 HG13 -0.29 -0.04 -0.01 -0.04 1.21 0.83 1znmA9 ILE 25 HG23 -0.05 0.00 -0.02 -0.04 0.93 0.82 1znmA9 ILE 25 HD13 -0.59 -0.04 0.07 -0.04 0.88 0.28 1znmA9 HIS 26 H -0.97 0.12 0.10 -0.55 8.41 7.11 1znmA9 HIS 26 HA -0.98 0.04 0.36 -0.75 4.63 3.30 1znmA9 HIS 26 HB2 -0.55 0.08 0.09 -0.04 3.26 2.84 1znmA9 HIS 26 HB3 -2.57 -0.02 0.13 -0.04 3.20 0.69 1znmA9 HIS 26 HD2 0.20 -0.05 0.09 -0.04 6.97 7.16 1znmA9 HIS 26 HE1 0.09 0.04 0.01 -0.04 7.75 7.84 1znmA9 THR 27 H -0.25 0.21 -0.82 -0.55 8.28 6.88 1znmA9 THR 27 HA -0.09 0.13 0.76 -0.75 4.39 4.44 1znmA9 THR 27 HB -0.11 -0.08 -0.12 -0.04 4.32 3.97 1znmA9 THR 27 HG23 -0.13 -0.03 -0.19 -0.04 1.22 0.82 1znmA9 GLY 28 H -0.16 -0.01 -0.36 -0.55 8.43 7.36 1znmA9 GLY 28 HA2 -0.06 0.10 0.67 -0.51 4.01 4.20 1znmA9 GLY 28 HA3 -0.09 0.01 0.26 -0.51 4.01 3.68