============================================================================= 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 16.061 2.948 6.720 -99.200 -91.000 PHE 5 1.000 21.508 2.421 -8.854 -99.200 -91.000 PHE 11 1.000 19.527 -0.601 0.995 -99.200 -91.000 PHE 15 1.000 27.188 1.793 10.029 -99.200 -91.000 HIS 20 0.900 23.240 -1.411 -0.872 -99.200 -91.000 HIS 24 0.900 23.015 0.915 -5.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA31 PHE 2 H 0.03 0.82 -0.36 -0.55 8.34 8.28 1znmA31 PHE 2 HA 0.06 -0.01 0.07 -0.75 4.62 3.98 1znmA31 PHE 2 HB2 0.37 -0.10 -0.06 -0.04 3.15 3.32 1znmA31 PHE 2 HB3 0.20 0.06 0.05 -0.04 3.06 3.33 1znmA31 PHE 2 HD2 0.07 0.02 -0.20 -0.04 7.28 7.13 1znmA31 PHE 2 HE2 0.04 -0.08 -0.14 -0.04 7.38 7.16 1znmA31 PHE 2 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1znmA31 GLN 3 H 0.42 0.21 0.07 -0.55 8.47 8.62 1znmA31 GLN 3 HA -0.51 -0.13 0.56 -0.75 4.36 3.53 1znmA31 GLN 3 HB2 -0.08 0.23 0.09 -0.04 2.15 2.35 1znmA31 GLN 3 HB3 -0.03 -0.09 -0.25 -0.04 2.02 1.62 1znmA31 GLN 3 HG2 -0.15 0.07 -0.27 -0.04 2.40 2.02 1znmA31 GLN 3 HG3 -0.24 0.01 0.16 -0.04 2.39 2.28 1znmA31 GLN 3 HE21 -0.09 0.06 0.05 -0.04 6.97 6.95 1znmA31 GLN 3 HE22 -0.05 -0.05 0.02 -0.04 7.69 7.57 1znmA31 CYS 4 H -0.77 0.56 0.20 -0.55 8.50 7.94 1znmA31 CYS 4 HA -0.21 0.07 0.69 -0.75 4.58 4.37 1znmA31 CYS 4 HB2 -0.69 -0.07 -0.18 -0.04 2.97 1.99 1znmA31 CYS 4 HB3 -0.24 0.25 -0.17 -0.04 2.97 2.77 1znmA31 THR 5 H 0.21 0.07 0.12 -0.55 8.28 8.13 1znmA31 THR 5 HA 0.01 0.18 0.54 -0.75 4.39 4.36 1znmA31 THR 5 HB 0.04 0.00 0.16 -0.04 4.32 4.48 1znmA31 THR 5 HG23 -0.01 0.00 -0.31 -0.04 1.22 0.86 1znmA31 PHE 6 H 0.17 0.04 0.09 -0.55 8.34 8.08 1znmA31 PHE 6 HA -0.07 0.32 0.79 -0.75 4.62 4.90 1znmA31 PHE 6 HB2 -0.00 0.07 -0.05 -0.04 3.15 3.12 1znmA31 PHE 6 HB3 -0.44 -0.11 0.15 -0.04 3.06 2.62 1znmA31 PHE 6 HD2 -0.49 -0.05 0.06 -0.04 7.28 6.76 1znmA31 PHE 6 HE2 -0.04 0.03 0.03 -0.04 7.38 7.36 1znmA31 PHE 6 HZ 0.00 0.05 0.04 -0.04 7.32 7.38 1znmA31 CYS 8 HA -0.04 -0.01 0.03 -0.75 4.58 3.80 1znmA31 CYS 8 HB2 0.00 0.02 -0.03 -0.04 2.97 2.92 1znmA31 CYS 8 HB3 -0.03 -0.00 0.06 -0.04 2.97 2.96 1znmA31 CYS 9 H 0.04 0.26 0.41 -0.55 8.50 8.67 1znmA31 CYS 9 HA 0.12 0.02 0.38 -0.75 4.58 4.34 1znmA31 CYS 9 HB2 0.24 0.02 0.13 -0.04 2.97 3.32 1znmA31 CYS 9 HB3 0.18 0.11 0.28 -0.04 2.97 3.51 1znmA31 GLY 10 H 0.10 0.29 -0.02 -0.55 8.43 8.25 1znmA31 GLY 10 HA2 0.02 -0.18 0.08 -0.51 4.01 3.42 1znmA31 GLY 10 HA3 -0.00 0.10 0.17 -0.51 4.01 3.77 1znmA31 LYS 11 H 0.17 -0.12 -0.30 -0.55 8.42 7.61 1znmA31 LYS 11 HA -0.00 0.19 0.42 -0.75 4.32 4.17 1znmA31 LYS 11 HB2 0.31 -0.05 0.01 -0.04 1.87 2.10 1znmA31 LYS 11 HB3 -0.25 -0.02 -0.08 -0.04 1.79 1.41 1znmA31 LYS 11 HG2 0.19 0.01 0.04 -0.04 1.46 1.65 1znmA31 LYS 11 HG3 0.04 -0.10 0.16 -0.04 1.46 1.52 1znmA31 LYS 11 HD2 0.13 0.15 -0.03 -0.04 1.69 1.91 1znmA31 LYS 11 HD3 0.21 -0.03 0.01 -0.04 1.68 1.83 1znmA31 LYS 11 HE2 0.06 -0.03 0.05 -0.04 2.99 3.02 1znmA31 LYS 11 HE3 0.06 0.06 0.02 -0.04 2.99 3.09 1znmA31 ARG 12 H -0.07 0.16 0.14 -0.55 8.46 8.14 1znmA31 ARG 12 HA -0.36 0.10 0.93 -0.75 4.34 4.25 1znmA31 ARG 12 HB2 -0.07 0.08 0.03 -0.04 1.90 1.90 1znmA31 ARG 12 HB3 -0.08 0.06 -0.01 -0.04 1.80 1.73 1znmA31 ARG 12 HG2 0.00 -0.08 0.20 -0.04 1.67 1.75 1znmA31 ARG 12 HG3 0.00 0.01 -0.14 -0.04 1.67 1.50 1znmA31 ARG 12 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 1znmA31 ARG 12 HD3 0.01 -0.02 0.01 -0.04 3.22 3.17 1znmA31 PHE 13 H -0.23 0.20 -0.22 -0.55 8.34 7.54 1znmA31 PHE 13 HA -0.05 0.18 0.68 -0.75 4.62 4.67 1znmA31 PHE 13 HB2 0.17 -0.18 -0.19 -0.04 3.15 2.91 1znmA31 PHE 13 HB3 0.16 0.01 -0.15 -0.04 3.06 3.03 1znmA31 PHE 13 HD2 -0.07 0.09 -0.53 -0.04 7.28 6.73 1znmA31 PHE 13 HE2 -0.82 0.01 -0.14 -0.04 7.38 6.39 1znmA31 PHE 13 HZ 0.18 -0.09 -0.06 -0.04 7.32 7.30 1znmA31 SER 14 H 0.12 0.04 0.02 -0.55 8.46 8.10 1znmA31 SER 14 HA -0.02 0.24 0.83 -0.75 4.49 4.78 1znmA31 SER 14 HB2 0.03 0.07 -0.03 -0.04 3.95 3.97 1znmA31 SER 14 HB3 0.03 -0.16 0.14 -0.04 3.93 3.90 1znmA31 LEU 15 H 0.04 0.00 0.14 -0.55 8.37 8.01 1znmA31 LEU 15 HA -0.30 0.32 0.79 -0.75 4.35 4.40 1znmA31 LEU 15 HB2 0.01 0.07 -0.18 -0.04 1.64 1.51 1znmA31 LEU 15 HB3 0.11 -0.17 0.01 -0.04 1.64 1.55 1znmA31 LEU 15 HG 0.02 -0.21 0.20 -0.04 1.64 1.61 1znmA31 LEU 15 HD13 -0.10 0.11 0.06 -0.04 0.93 0.96 1znmA31 LEU 15 HD23 0.04 0.01 0.03 -0.04 0.89 0.94 1znmA31 ASP 16 H 0.22 0.25 0.14 -0.55 8.40 8.47 1znmA31 ASP 16 HA 0.40 0.11 0.39 -0.75 4.63 4.77 1znmA31 ASP 16 HB2 0.29 0.10 0.14 -0.04 2.71 3.20 1znmA31 ASP 16 HB3 0.19 -0.04 0.20 -0.04 2.70 3.02 1znmA31 PHE 17 H 0.25 0.13 -0.09 -0.55 8.34 8.09 1znmA31 PHE 17 HA 0.01 0.11 0.37 -0.75 4.62 4.35 1znmA31 PHE 17 HB2 0.02 0.07 0.11 -0.04 3.15 3.30 1znmA31 PHE 17 HB3 0.02 -0.10 0.10 -0.04 3.06 3.04 1znmA31 PHE 17 HD2 0.00 -0.03 0.00 -0.04 7.28 7.21 1znmA31 PHE 17 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.34 1znmA31 PHE 17 HZ -0.00 0.04 -0.03 -0.04 7.32 7.29 1znmA31 ASN 18 H 0.06 0.03 -0.25 -0.55 8.53 7.82 1znmA31 ASN 18 HA -0.48 0.12 0.42 -0.75 4.76 4.07 1znmA31 ASN 18 HB2 0.01 -0.28 0.17 -0.04 2.88 2.73 1znmA31 ASN 18 HB3 -0.06 0.08 0.11 -0.04 2.79 2.88 1znmA31 ASN 18 HD21 -0.07 0.06 0.03 -0.04 7.03 7.01 1znmA31 ASN 18 HD22 0.08 0.05 -0.01 -0.04 7.74 7.82 1znmA31 LEU 19 H 0.02 0.30 -0.51 -0.55 8.37 7.63 1znmA31 LEU 19 HA -0.31 -0.04 0.40 -0.75 4.35 3.65 1znmA31 LEU 19 HB2 0.46 0.06 -0.10 -0.04 1.64 2.01 1znmA31 LEU 19 HB3 0.02 0.08 0.29 -0.04 1.64 1.99 1znmA31 LEU 19 HG -0.57 -0.01 -0.06 -0.04 1.64 0.96 1znmA31 LEU 19 HD13 -0.20 -0.00 -0.24 -0.04 0.93 0.45 1znmA31 LEU 19 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.94 1znmA31 LYS 20 H -0.10 0.62 0.10 -0.55 8.42 8.48 1znmA31 LYS 20 HA -0.17 0.04 0.48 -0.75 4.32 3.91 1znmA31 LYS 20 HB2 -0.06 0.06 0.14 -0.04 1.87 1.97 1znmA31 LYS 20 HB3 -0.08 0.04 -0.05 -0.04 1.79 1.65 1znmA31 LYS 20 HG2 -0.10 -0.02 -0.03 -0.04 1.46 1.27 1znmA31 LYS 20 HG3 -0.05 0.00 -0.01 -0.04 1.46 1.36 1znmA31 LYS 20 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 1znmA31 LYS 20 HD3 -0.08 0.01 -0.03 -0.04 1.68 1.53 1znmA31 LYS 20 HE2 -0.12 -0.08 -0.07 -0.04 2.99 2.68 1znmA31 LYS 20 HE3 -0.08 0.01 -0.06 -0.04 2.99 2.82 1znmA31 THR 21 H -0.26 0.43 -0.19 -0.55 8.28 7.72 1znmA31 THR 21 HA -0.20 0.03 0.34 -0.75 4.39 3.81 1znmA31 THR 21 HB -0.48 -0.01 0.22 -0.04 4.32 4.01 1znmA31 THR 21 HG23 -0.26 -0.01 -0.03 -0.04 1.22 0.88 1znmA31 HIS 22 H -0.25 0.15 -0.98 -0.55 8.41 6.79 1znmA31 HIS 22 HA -0.22 0.18 0.81 -0.75 4.63 4.64 1znmA31 HIS 22 HB2 -0.25 0.04 0.00 -0.04 3.26 3.02 1znmA31 HIS 22 HB3 -0.77 0.08 0.18 -0.04 3.20 2.65 1znmA31 HIS 22 HD2 0.04 0.04 -0.01 -0.04 6.97 7.00 1znmA31 HIS 22 HE1 0.67 -0.09 -0.05 -0.04 7.75 8.24 1znmA31 VAL 23 H -0.35 0.44 0.16 -0.55 8.24 7.95 1znmA31 VAL 23 HA -0.37 -0.06 0.37 -0.75 4.13 3.31 1znmA31 VAL 23 HB -0.07 -0.01 0.05 -0.04 2.12 2.04 1znmA31 VAL 23 HG13 -0.13 0.03 0.09 -0.04 0.97 0.92 1znmA31 VAL 23 HG23 -0.19 0.01 -0.03 -0.04 0.95 0.71 1znmA31 LYS 24 H -0.27 0.27 -0.92 -0.55 8.42 6.94 1znmA31 LYS 24 HA -0.17 -0.02 0.23 -0.75 4.32 3.61 1znmA31 LYS 24 HB2 -0.20 0.32 -0.04 -0.04 1.87 1.91 1znmA31 LYS 24 HB3 -0.19 -0.01 -0.12 -0.04 1.79 1.43 1znmA31 LYS 24 HG2 -0.11 -0.05 0.01 -0.04 1.46 1.27 1znmA31 LYS 24 HG3 -0.11 -0.02 -0.04 -0.04 1.46 1.25 1znmA31 LYS 24 HD2 -0.11 0.01 -0.09 -0.04 1.69 1.46 1znmA31 LYS 24 HD3 -0.09 -0.03 -0.01 -0.04 1.68 1.51 1znmA31 LYS 24 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1znmA31 LYS 24 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 1znmA31 ILE 25 H -0.48 0.55 -0.53 -0.55 8.25 7.23 1znmA31 ILE 25 HA -0.19 0.01 0.55 -0.75 4.18 3.80 1znmA31 ILE 25 HB -0.62 -0.12 0.15 -0.04 1.89 1.26 1znmA31 ILE 25 HG12 -0.22 -0.03 0.04 -0.04 1.49 1.24 1znmA31 ILE 25 HG13 -0.31 -0.05 0.00 -0.04 1.21 0.81 1znmA31 ILE 25 HG23 -0.07 0.01 -0.01 -0.04 0.93 0.82 1znmA31 ILE 25 HD13 -0.66 -0.03 0.08 -0.04 0.88 0.23 1znmA31 HIS 26 H -1.02 0.07 0.10 -0.55 8.41 7.02 1znmA31 HIS 26 HA -1.02 0.03 0.36 -0.75 4.63 3.24 1znmA31 HIS 26 HB2 -0.52 0.05 0.09 -0.04 3.26 2.84 1znmA31 HIS 26 HB3 -2.25 -0.03 0.12 -0.04 3.20 1.00 1znmA31 HIS 26 HD2 0.17 -0.06 0.07 -0.04 6.97 7.11 1znmA31 HIS 26 HE1 0.07 0.03 0.02 -0.04 7.75 7.82 1znmA31 THR 27 H -0.25 0.30 -0.89 -0.55 8.28 6.89 1znmA31 THR 27 HA -0.08 0.08 0.70 -0.75 4.39 4.34 1znmA31 THR 27 HB -0.07 -0.06 -0.00 -0.04 4.32 4.14 1znmA31 THR 27 HG23 -0.09 -0.01 -0.18 -0.04 1.22 0.90 1znmA31 GLY 28 H -0.15 0.09 -0.22 -0.55 8.43 7.60 1znmA31 GLY 28 HA2 -0.05 0.10 0.68 -0.51 4.01 4.23 1znmA31 GLY 28 HA3 -0.08 -0.02 0.25 -0.51 4.01 3.65