============================================================================= 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 25.186 2.262 8.314 -99.200 -91.000 PHE 5 1.000 15.015 5.448 -4.466 -99.200 -91.000 PHE 11 1.000 20.621 0.053 2.751 -99.200 -91.000 PHE 15 1.000 32.351 -3.314 0.556 -99.200 -91.000 HIS 20 0.900 20.328 -1.129 -1.238 -99.200 -91.000 HIS 24 0.900 17.729 2.407 -3.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA27 PHE 2 H 0.04 1.01 -0.18 -0.55 8.34 8.65 1znmA27 PHE 2 HA 0.07 -0.02 0.09 -0.75 4.62 4.01 1znmA27 PHE 2 HB2 0.38 -0.10 0.01 -0.04 3.15 3.41 1znmA27 PHE 2 HB3 0.18 0.08 0.05 -0.04 3.06 3.32 1znmA27 PHE 2 HD2 0.08 0.02 -0.18 -0.04 7.28 7.16 1znmA27 PHE 2 HE2 0.04 -0.07 -0.12 -0.04 7.38 7.18 1znmA27 PHE 2 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 1znmA27 GLN 3 H 0.47 0.22 0.09 -0.55 8.47 8.71 1znmA27 GLN 3 HA -0.48 -0.17 0.56 -0.75 4.36 3.52 1znmA27 GLN 3 HB2 -0.05 0.26 -0.07 -0.04 2.15 2.26 1znmA27 GLN 3 HB3 -0.03 -0.06 -0.17 -0.04 2.02 1.72 1znmA27 GLN 3 HG2 -0.13 0.16 -0.07 -0.04 2.40 2.31 1znmA27 GLN 3 HG3 -0.24 -0.01 0.22 -0.04 2.39 2.32 1znmA27 GLN 3 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.86 1znmA27 GLN 3 HE22 -0.08 0.08 0.05 -0.04 7.69 7.70 1znmA27 CYS 4 H -0.76 0.60 0.20 -0.55 8.50 7.99 1znmA27 CYS 4 HA -0.20 0.08 0.69 -0.75 4.58 4.39 1znmA27 CYS 4 HB2 -0.79 -0.06 -0.18 -0.04 2.97 1.89 1znmA27 CYS 4 HB3 -0.26 0.26 -0.20 -0.04 2.97 2.73 1znmA27 THR 5 H 0.21 0.07 0.11 -0.55 8.28 8.12 1znmA27 THR 5 HA 0.01 0.17 0.54 -0.75 4.39 4.36 1znmA27 THR 5 HB 0.06 -0.01 0.17 -0.04 4.32 4.50 1znmA27 THR 5 HG23 0.00 0.04 0.00 -0.04 1.22 1.22 1znmA27 PHE 6 H 0.18 0.04 0.09 -0.55 8.34 8.09 1znmA27 PHE 6 HA -0.06 0.32 0.79 -0.75 4.62 4.91 1znmA27 PHE 6 HB2 0.01 0.07 -0.06 -0.04 3.15 3.12 1znmA27 PHE 6 HB3 -0.38 -0.11 0.15 -0.04 3.06 2.68 1znmA27 PHE 6 HD2 -0.47 -0.04 0.05 -0.04 7.28 6.78 1znmA27 PHE 6 HE2 -0.06 0.02 0.03 -0.04 7.38 7.33 1znmA27 PHE 6 HZ -0.01 0.04 0.05 -0.04 7.32 7.36 1znmA27 CYS 8 HA -0.04 -0.01 0.02 -0.75 4.58 3.80 1znmA27 CYS 8 HB2 0.00 0.02 -0.03 -0.04 2.97 2.92 1znmA27 CYS 8 HB3 -0.03 -0.00 0.06 -0.04 2.97 2.96 1znmA27 CYS 9 H 0.04 0.26 0.23 -0.55 8.50 8.48 1znmA27 CYS 9 HA 0.12 0.02 0.38 -0.75 4.58 4.35 1znmA27 CYS 9 HB2 0.23 0.02 0.12 -0.04 2.97 3.29 1znmA27 CYS 9 HB3 0.18 0.11 0.25 -0.04 2.97 3.47 1znmA27 GLY 10 H 0.10 0.33 0.03 -0.55 8.43 8.35 1znmA27 GLY 10 HA2 0.02 -0.19 0.07 -0.51 4.01 3.41 1znmA27 GLY 10 HA3 -0.00 0.09 0.17 -0.51 4.01 3.76 1znmA27 LYS 11 H 0.17 -0.13 -0.36 -0.55 8.42 7.55 1znmA27 LYS 11 HA 0.00 0.18 0.41 -0.75 4.32 4.15 1znmA27 LYS 11 HB2 0.28 -0.10 0.01 -0.04 1.87 2.02 1znmA27 LYS 11 HB3 -0.04 0.02 0.01 -0.04 1.79 1.74 1znmA27 LYS 11 HG2 0.13 0.14 0.03 -0.04 1.46 1.72 1znmA27 LYS 11 HG3 0.33 -0.02 0.01 -0.04 1.46 1.74 1znmA27 LYS 11 HD2 0.12 -0.02 0.09 -0.04 1.69 1.84 1znmA27 LYS 11 HD3 0.10 0.03 0.06 -0.04 1.68 1.83 1znmA27 LYS 11 HE2 0.29 -0.01 0.01 -0.04 2.99 3.24 1znmA27 LYS 11 HE3 0.23 -0.01 0.02 -0.04 2.99 3.20 1znmA27 ARG 12 H -0.06 0.16 0.14 -0.55 8.46 8.15 1znmA27 ARG 12 HA -0.36 0.10 0.92 -0.75 4.34 4.25 1znmA27 ARG 12 HB2 -0.07 0.06 -0.01 -0.04 1.90 1.84 1znmA27 ARG 12 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 1znmA27 ARG 12 HG2 -0.03 -0.03 -0.08 -0.04 1.67 1.50 1znmA27 ARG 12 HG3 -0.07 0.06 -0.01 -0.04 1.67 1.62 1znmA27 ARG 12 HD2 -0.09 0.04 0.10 -0.04 3.22 3.23 1znmA27 ARG 12 HD3 -0.07 0.01 0.00 -0.04 3.22 3.13 1znmA27 PHE 13 H -0.20 0.24 -0.24 -0.55 8.34 7.58 1znmA27 PHE 13 HA -0.01 0.16 0.68 -0.75 4.62 4.70 1znmA27 PHE 13 HB2 0.17 -0.17 -0.17 -0.04 3.15 2.94 1znmA27 PHE 13 HB3 0.19 0.01 -0.17 -0.04 3.06 3.04 1znmA27 PHE 13 HD2 -0.05 0.07 -0.42 -0.04 7.28 6.83 1znmA27 PHE 13 HE2 -1.00 0.02 -0.13 -0.04 7.38 6.22 1znmA27 PHE 13 HZ 0.08 -0.08 -0.07 -0.04 7.32 7.20 1znmA27 SER 14 H 0.16 0.08 0.08 -0.55 8.46 8.23 1znmA27 SER 14 HA -0.00 0.22 0.71 -0.75 4.49 4.67 1znmA27 SER 14 HB2 0.07 -0.02 0.10 -0.04 3.95 4.07 1znmA27 SER 14 HB3 0.03 -0.02 -0.03 -0.04 3.93 3.86 1znmA27 LEU 15 H 0.10 0.02 0.10 -0.55 8.37 8.04 1znmA27 LEU 15 HA -0.28 0.26 0.54 -0.75 4.35 4.11 1znmA27 LEU 15 HB2 -0.01 0.14 -0.42 -0.04 1.64 1.30 1znmA27 LEU 15 HB3 0.10 -0.18 -0.03 -0.04 1.64 1.48 1znmA27 LEU 15 HG -0.01 -0.15 0.22 -0.04 1.64 1.66 1znmA27 LEU 15 HD13 -0.06 0.04 0.06 -0.04 0.93 0.93 1znmA27 LEU 15 HD23 0.05 0.00 0.05 -0.04 0.89 0.95 1znmA27 ASP 16 H 0.24 0.26 0.14 -0.55 8.40 8.49 1znmA27 ASP 16 HA 0.38 0.10 0.38 -0.75 4.63 4.74 1znmA27 ASP 16 HB2 0.30 0.09 0.15 -0.04 2.71 3.21 1znmA27 ASP 16 HB3 0.19 -0.04 0.17 -0.04 2.70 2.99 1znmA27 PHE 17 H 0.26 0.11 -0.18 -0.55 8.34 7.98 1znmA27 PHE 17 HA 0.01 0.11 0.37 -0.75 4.62 4.36 1znmA27 PHE 17 HB2 0.02 0.04 0.11 -0.04 3.15 3.27 1znmA27 PHE 17 HB3 0.01 -0.10 0.09 -0.04 3.06 3.02 1znmA27 PHE 17 HD2 0.00 -0.02 -0.06 -0.04 7.28 7.17 1znmA27 PHE 17 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.34 1znmA27 PHE 17 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 1znmA27 ASN 18 H 0.24 0.06 -0.14 -0.55 8.53 8.15 1znmA27 ASN 18 HA -0.01 0.11 0.38 -0.75 4.76 4.50 1znmA27 ASN 18 HB2 0.13 -0.20 0.16 -0.04 2.88 2.93 1znmA27 ASN 18 HB3 0.10 0.06 0.09 -0.04 2.79 3.01 1znmA27 ASN 18 HD21 0.10 0.05 0.01 -0.04 7.03 7.15 1znmA27 ASN 18 HD22 0.18 0.05 -0.01 -0.04 7.74 7.91 1znmA27 LEU 19 H 0.06 0.30 -0.63 -0.55 8.37 7.56 1znmA27 LEU 19 HA -0.54 -0.02 0.39 -0.75 4.35 3.42 1znmA27 LEU 19 HB2 0.45 0.05 -0.18 -0.04 1.64 1.93 1znmA27 LEU 19 HB3 0.03 0.11 0.30 -0.04 1.64 2.03 1znmA27 LEU 19 HG -0.53 -0.02 -0.07 -0.04 1.64 0.98 1znmA27 LEU 19 HD13 -0.21 0.00 -0.25 -0.04 0.93 0.43 1znmA27 LEU 19 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 1znmA27 LYS 20 H -0.13 0.72 0.12 -0.55 8.42 8.58 1znmA27 LYS 20 HA -0.18 0.07 0.53 -0.75 4.32 3.98 1znmA27 LYS 20 HB2 -0.11 -0.02 0.12 -0.04 1.87 1.82 1znmA27 LYS 20 HB3 -0.17 0.04 0.08 -0.04 1.79 1.70 1znmA27 LYS 20 HG2 -0.14 0.01 -0.04 -0.04 1.46 1.25 1znmA27 LYS 20 HG3 -0.11 -0.00 0.01 -0.04 1.46 1.31 1znmA27 LYS 20 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.54 1znmA27 LYS 20 HD3 -0.10 -0.01 -0.03 -0.04 1.68 1.50 1znmA27 LYS 20 HE2 -0.09 -0.01 -0.05 -0.04 2.99 2.81 1znmA27 LYS 20 HE3 -0.10 0.02 -0.06 -0.04 2.99 2.81 1znmA27 THR 21 H -0.25 0.55 0.00 -0.55 8.28 8.04 1znmA27 THR 21 HA -0.23 0.04 0.35 -0.75 4.39 3.80 1znmA27 THR 21 HB -0.27 0.10 0.18 -0.04 4.32 4.29 1znmA27 THR 21 HG23 -0.12 -0.01 -0.04 -0.04 1.22 1.00 1znmA27 HIS 22 H -0.19 0.13 -1.01 -0.55 8.41 6.79 1znmA27 HIS 22 HA -0.18 0.13 0.71 -0.75 4.63 4.54 1znmA27 HIS 22 HB2 -0.19 0.03 0.07 -0.04 3.26 3.13 1znmA27 HIS 22 HB3 -0.71 0.08 0.21 -0.04 3.20 2.74 1znmA27 HIS 22 HD2 0.11 0.03 -0.01 -0.04 6.97 7.05 1znmA27 HIS 22 HE1 0.68 -0.10 -0.06 -0.04 7.75 8.24 1znmA27 VAL 23 H -0.26 0.46 0.13 -0.55 8.24 8.03 1znmA27 VAL 23 HA -0.32 -0.08 0.35 -0.75 4.13 3.32 1znmA27 VAL 23 HB -0.06 -0.02 0.05 -0.04 2.12 2.05 1znmA27 VAL 23 HG13 -0.06 0.03 0.11 -0.04 0.97 1.01 1znmA27 VAL 23 HG23 -0.17 -0.01 0.02 -0.04 0.95 0.75 1znmA27 LYS 24 H -0.26 0.25 -0.99 -0.55 8.42 6.87 1znmA27 LYS 24 HA -0.17 0.00 0.24 -0.75 4.32 3.64 1znmA27 LYS 24 HB2 -0.20 0.23 -0.02 -0.04 1.87 1.84 1znmA27 LYS 24 HB3 -0.20 -0.00 -0.06 -0.04 1.79 1.48 1znmA27 LYS 24 HG2 -0.13 0.08 0.02 -0.04 1.46 1.39 1znmA27 LYS 24 HG3 -0.13 -0.07 -0.03 -0.04 1.46 1.18 1znmA27 LYS 24 HD2 -0.12 -0.02 -0.04 -0.04 1.69 1.47 1znmA27 LYS 24 HD3 -0.12 -0.01 -0.16 -0.04 1.68 1.35 1znmA27 LYS 24 HE2 -0.07 -0.07 -0.03 -0.04 2.99 2.78 1znmA27 LYS 24 HE3 -0.08 0.04 -0.03 -0.04 2.99 2.87 1znmA27 ILE 25 H -0.43 0.56 -0.30 -0.55 8.25 7.53 1znmA27 ILE 25 HA -0.16 0.02 0.46 -0.75 4.18 3.75 1znmA27 ILE 25 HB -0.50 -0.12 0.14 -0.04 1.89 1.37 1znmA27 ILE 25 HG12 -0.19 -0.04 0.06 -0.04 1.49 1.28 1znmA27 ILE 25 HG13 -0.28 -0.01 0.09 -0.04 1.21 0.96 1znmA27 ILE 25 HG23 -0.04 -0.01 -0.00 -0.04 0.93 0.83 1znmA27 ILE 25 HD13 -0.63 -0.03 0.10 -0.04 0.88 0.28 1znmA27 HIS 26 H -0.91 0.10 0.02 -0.55 8.41 7.08 1znmA27 HIS 26 HA -0.79 -0.01 0.34 -0.75 4.63 3.42 1znmA27 HIS 26 HB2 -0.51 0.11 0.09 -0.04 3.26 2.91 1znmA27 HIS 26 HB3 -2.08 -0.04 0.11 -0.04 3.20 1.15 1znmA27 HIS 26 HD2 0.15 -0.04 0.06 -0.04 6.97 7.09 1znmA27 HIS 26 HE1 0.08 0.02 0.01 -0.04 7.75 7.82 1znmA27 THR 27 H -0.22 0.31 -0.96 -0.55 8.28 6.85 1znmA27 THR 27 HA -0.09 0.03 0.69 -0.75 4.39 4.26 1znmA27 THR 27 HB -0.14 0.08 -0.07 -0.04 4.32 4.15 1znmA27 THR 27 HG23 -0.08 0.03 -0.11 -0.04 1.22 1.02 1znmA27 GLY 28 H -0.13 0.24 0.04 -0.55 8.43 8.03 1znmA27 GLY 28 HA2 -0.06 -0.03 0.27 -0.51 4.01 3.67 1znmA27 GLY 28 HA3 -0.05 0.10 0.62 -0.51 4.01 4.18