============================================================================= 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 29.346 4.270 1.854 -99.200 -91.000 PHE 5 1.000 16.137 0.412 -7.252 -99.200 -91.000 PHE 11 1.000 21.961 2.830 1.126 -99.200 -91.000 PHE 15 1.000 27.897 -6.086 7.279 -99.200 -91.000 HIS 20 0.900 18.990 -0.085 1.252 -99.200 -91.000 HIS 24 0.900 17.157 -0.599 -3.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA13 PHE 2 H 0.05 0.68 -0.56 -0.55 8.34 7.95 1znmA13 PHE 2 HA 0.07 -0.00 0.04 -0.75 4.62 3.97 1znmA13 PHE 2 HB2 0.36 -0.09 -0.07 -0.04 3.15 3.31 1znmA13 PHE 2 HB3 0.21 0.06 0.05 -0.04 3.06 3.34 1znmA13 PHE 2 HD2 0.07 0.03 -0.21 -0.04 7.28 7.12 1znmA13 PHE 2 HE2 0.04 -0.07 -0.15 -0.04 7.38 7.16 1znmA13 PHE 2 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.29 1znmA13 GLN 3 H 0.42 0.21 0.06 -0.55 8.47 8.62 1znmA13 GLN 3 HA -0.49 -0.10 0.55 -0.75 4.36 3.57 1znmA13 GLN 3 HB2 -0.06 0.25 0.00 -0.04 2.15 2.31 1znmA13 GLN 3 HB3 -0.03 -0.08 -0.21 -0.04 2.02 1.66 1znmA13 GLN 3 HG2 -0.10 -0.00 -0.11 -0.04 2.40 2.14 1znmA13 GLN 3 HG3 -0.27 0.04 0.14 -0.04 2.39 2.26 1znmA13 GLN 3 HE21 -0.15 -0.04 0.16 -0.04 6.97 6.90 1znmA13 GLN 3 HE22 -0.07 -0.04 0.06 -0.04 7.69 7.61 1znmA13 CYS 4 H -0.77 0.54 0.20 -0.55 8.50 7.93 1znmA13 CYS 4 HA -0.25 0.07 0.70 -0.75 4.58 4.35 1znmA13 CYS 4 HB2 -0.73 -0.07 -0.16 -0.04 2.97 1.97 1znmA13 CYS 4 HB3 -0.25 0.27 -0.17 -0.04 2.97 2.78 1znmA13 THR 5 H 0.22 0.07 0.12 -0.55 8.28 8.14 1znmA13 THR 5 HA 0.01 0.18 0.55 -0.75 4.39 4.37 1znmA13 THR 5 HB 0.09 -0.03 -0.03 -0.04 4.32 4.32 1znmA13 THR 5 HG23 0.02 -0.00 0.10 -0.04 1.22 1.29 1znmA13 PHE 6 H 0.18 0.04 0.08 -0.55 8.34 8.09 1znmA13 PHE 6 HA -0.06 0.32 0.79 -0.75 4.62 4.92 1znmA13 PHE 6 HB2 0.03 0.06 -0.06 -0.04 3.15 3.14 1znmA13 PHE 6 HB3 -0.38 -0.11 0.15 -0.04 3.06 2.68 1znmA13 PHE 6 HD2 -0.52 -0.05 0.06 -0.04 7.28 6.73 1znmA13 PHE 6 HE2 -0.05 0.03 0.03 -0.04 7.38 7.34 1znmA13 PHE 6 HZ -0.01 0.05 0.05 -0.04 7.32 7.37 1znmA13 CYS 8 HA -0.04 -0.01 0.02 -0.75 4.58 3.79 1znmA13 CYS 8 HB2 -0.00 0.02 -0.03 -0.04 2.97 2.91 1znmA13 CYS 8 HB3 -0.03 -0.00 0.06 -0.04 2.97 2.96 1znmA13 CYS 9 H 0.03 0.27 0.41 -0.55 8.50 8.66 1znmA13 CYS 9 HA 0.11 0.02 0.38 -0.75 4.58 4.34 1znmA13 CYS 9 HB2 0.22 0.02 0.13 -0.04 2.97 3.29 1znmA13 CYS 9 HB3 0.17 0.12 0.28 -0.04 2.97 3.49 1znmA13 GLY 10 H 0.10 0.29 -0.01 -0.55 8.43 8.27 1znmA13 GLY 10 HA2 0.03 -0.19 0.08 -0.51 4.01 3.42 1znmA13 GLY 10 HA3 -0.00 0.10 0.17 -0.51 4.01 3.77 1znmA13 LYS 11 H 0.19 -0.12 -0.30 -0.55 8.42 7.63 1znmA13 LYS 11 HA 0.01 0.19 0.42 -0.75 4.32 4.19 1znmA13 LYS 11 HB2 0.36 -0.09 0.01 -0.04 1.87 2.11 1znmA13 LYS 11 HB3 -0.09 0.02 -0.04 -0.04 1.79 1.64 1znmA13 LYS 11 HG2 0.10 0.04 0.10 -0.04 1.46 1.66 1znmA13 LYS 11 HG3 0.25 0.03 0.01 -0.04 1.46 1.70 1znmA13 LYS 11 HD2 0.31 -0.00 0.01 -0.04 1.69 1.97 1znmA13 LYS 11 HD3 0.26 -0.00 0.01 -0.04 1.68 1.91 1znmA13 LYS 11 HE2 0.09 0.03 0.05 -0.04 2.99 3.12 1znmA13 LYS 11 HE3 0.12 -0.01 0.02 -0.04 2.99 3.09 1znmA13 ARG 12 H -0.05 0.16 0.14 -0.55 8.46 8.16 1znmA13 ARG 12 HA -0.33 0.09 0.92 -0.75 4.34 4.27 1znmA13 ARG 12 HB2 -0.06 0.03 0.01 -0.04 1.90 1.84 1znmA13 ARG 12 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.79 1znmA13 ARG 12 HG2 -0.03 0.11 -0.07 -0.04 1.67 1.64 1znmA13 ARG 12 HG3 -0.10 0.03 0.11 -0.04 1.67 1.67 1znmA13 ARG 12 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.12 1znmA13 ARG 12 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1znmA13 PHE 13 H -0.23 0.16 -0.21 -0.55 8.34 7.50 1znmA13 PHE 13 HA -0.04 0.19 0.65 -0.75 4.62 4.66 1znmA13 PHE 13 HB2 0.16 -0.19 -0.20 -0.04 3.15 2.88 1znmA13 PHE 13 HB3 0.16 -0.00 -0.13 -0.04 3.06 3.05 1znmA13 PHE 13 HD2 -0.08 0.06 -0.49 -0.04 7.28 6.73 1znmA13 PHE 13 HE2 -0.94 0.01 -0.13 -0.04 7.38 6.28 1znmA13 PHE 13 HZ 0.11 -0.09 -0.05 -0.04 7.32 7.25 1znmA13 SER 14 H 0.14 0.03 0.00 -0.55 8.46 8.09 1znmA13 SER 14 HA -0.02 0.25 0.88 -0.75 4.49 4.84 1znmA13 SER 14 HB2 0.00 0.02 -0.00 -0.04 3.95 3.94 1znmA13 SER 14 HB3 0.03 0.09 -0.09 -0.04 3.93 3.92 1znmA13 LEU 15 H 0.05 0.01 0.14 -0.55 8.37 8.02 1znmA13 LEU 15 HA -0.31 0.32 0.81 -0.75 4.35 4.42 1znmA13 LEU 15 HB2 0.00 0.09 -0.17 -0.04 1.64 1.52 1znmA13 LEU 15 HB3 0.11 -0.18 0.01 -0.04 1.64 1.54 1znmA13 LEU 15 HG 0.05 -0.22 0.18 -0.04 1.64 1.61 1znmA13 LEU 15 HD13 -0.13 0.06 0.09 -0.04 0.93 0.91 1znmA13 LEU 15 HD23 0.02 0.02 0.02 -0.04 0.89 0.92 1znmA13 ASP 16 H 0.22 0.25 0.15 -0.55 8.40 8.47 1znmA13 ASP 16 HA 0.41 0.11 0.39 -0.75 4.63 4.78 1znmA13 ASP 16 HB2 0.28 0.10 0.15 -0.04 2.71 3.20 1znmA13 ASP 16 HB3 0.19 -0.04 0.21 -0.04 2.70 3.02 1znmA13 PHE 17 H 0.26 0.13 -0.09 -0.55 8.34 8.08 1znmA13 PHE 17 HA 0.01 0.10 0.39 -0.75 4.62 4.37 1znmA13 PHE 17 HB2 0.01 0.06 0.12 -0.04 3.15 3.30 1znmA13 PHE 17 HB3 0.02 -0.09 0.09 -0.04 3.06 3.04 1znmA13 PHE 17 HD2 0.00 -0.02 -0.00 -0.04 7.28 7.21 1znmA13 PHE 17 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.35 1znmA13 PHE 17 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 1znmA13 ASN 18 H 0.13 0.03 -0.24 -0.55 8.53 7.90 1znmA13 ASN 18 HA -0.31 0.11 0.43 -0.75 4.76 4.24 1znmA13 ASN 18 HB2 0.06 -0.16 0.17 -0.04 2.88 2.90 1znmA13 ASN 18 HB3 0.01 -0.05 0.09 -0.04 2.79 2.80 1znmA13 ASN 18 HD21 0.21 -0.12 -0.07 -0.04 7.03 7.00 1znmA13 ASN 18 HD22 0.13 0.08 -0.02 -0.04 7.74 7.88 1znmA13 LEU 19 H 0.03 0.25 -0.67 -0.55 8.37 7.43 1znmA13 LEU 19 HA -0.31 -0.03 0.45 -0.75 4.35 3.71 1znmA13 LEU 19 HB2 0.45 0.05 -0.10 -0.04 1.64 2.00 1znmA13 LEU 19 HB3 0.01 0.10 0.28 -0.04 1.64 1.99 1znmA13 LEU 19 HG -0.57 -0.01 -0.06 -0.04 1.64 0.95 1znmA13 LEU 19 HD13 -0.20 -0.00 -0.23 -0.04 0.93 0.45 1znmA13 LEU 19 HD23 0.13 -0.02 -0.02 -0.04 0.89 0.94 1znmA13 LYS 20 H -0.12 0.56 0.10 -0.55 8.42 8.41 1znmA13 LYS 20 HA -0.18 0.06 0.46 -0.75 4.32 3.91 1znmA13 LYS 20 HB2 -0.08 0.07 0.17 -0.04 1.87 1.99 1znmA13 LYS 20 HB3 -0.11 0.04 -0.04 -0.04 1.79 1.64 1znmA13 LYS 20 HG2 -0.09 0.03 -0.02 -0.04 1.46 1.34 1znmA13 LYS 20 HG3 -0.10 -0.02 -0.03 -0.04 1.46 1.27 1znmA13 LYS 20 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1znmA13 LYS 20 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1znmA13 LYS 20 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1znmA13 LYS 20 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.88 1znmA13 THR 21 H -0.28 0.43 -0.01 -0.55 8.28 7.88 1znmA13 THR 21 HA -0.22 0.02 0.31 -0.75 4.39 3.75 1znmA13 THR 21 HB -0.58 0.18 0.18 -0.04 4.32 4.05 1znmA13 THR 21 HG23 -0.25 -0.01 -0.14 -0.04 1.22 0.77 1znmA13 HIS 22 H -0.24 0.12 -1.03 -0.55 8.41 6.72 1znmA13 HIS 22 HA -0.23 0.12 0.66 -0.75 4.63 4.43 1znmA13 HIS 22 HB2 -0.25 0.04 0.03 -0.04 3.26 3.04 1znmA13 HIS 22 HB3 -0.79 0.08 0.16 -0.04 3.20 2.61 1znmA13 HIS 22 HD2 0.06 0.04 -0.02 -0.04 6.97 7.01 1znmA13 HIS 22 HE1 0.69 -0.09 -0.05 -0.04 7.75 8.25 1znmA13 VAL 23 H -0.34 0.42 0.14 -0.55 8.24 7.92 1znmA13 VAL 23 HA -0.36 -0.07 0.35 -0.75 4.13 3.30 1znmA13 VAL 23 HB -0.06 -0.02 0.05 -0.04 2.12 2.05 1znmA13 VAL 23 HG13 -0.12 0.01 0.10 -0.04 0.97 0.92 1znmA13 VAL 23 HG23 -0.19 -0.00 -0.00 -0.04 0.95 0.72 1znmA13 LYS 24 H -0.27 0.47 -0.91 -0.55 8.42 7.15 1znmA13 LYS 24 HA -0.17 -0.04 0.24 -0.75 4.32 3.60 1znmA13 LYS 24 HB2 -0.17 0.01 -0.05 -0.04 1.87 1.63 1znmA13 LYS 24 HB3 -0.22 0.19 -0.08 -0.04 1.79 1.64 1znmA13 LYS 24 HG2 -0.13 -0.07 -0.09 -0.04 1.46 1.13 1znmA13 LYS 24 HG3 -0.11 -0.05 -0.06 -0.04 1.46 1.20 1znmA13 LYS 24 HD2 -0.16 0.13 -0.03 -0.04 1.69 1.59 1znmA13 LYS 24 HD3 -0.15 -0.04 -0.35 -0.04 1.68 1.09 1znmA13 LYS 24 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.81 1znmA13 LYS 24 HE3 -0.09 -0.00 -0.02 -0.04 2.99 2.84 1znmA13 ILE 25 H -0.44 0.62 -0.30 -0.55 8.25 7.58 1znmA13 ILE 25 HA -0.17 -0.03 0.48 -0.75 4.18 3.70 1znmA13 ILE 25 HB -0.49 -0.11 0.15 -0.04 1.89 1.39 1znmA13 ILE 25 HG12 -0.20 -0.03 0.07 -0.04 1.49 1.28 1znmA13 ILE 25 HG13 -0.29 -0.04 0.09 -0.04 1.21 0.94 1znmA13 ILE 25 HG23 -0.05 0.01 -0.02 -0.04 0.93 0.83 1znmA13 ILE 25 HD13 -0.64 -0.03 0.11 -0.04 0.88 0.28 1znmA13 HIS 26 H -0.92 0.09 0.03 -0.55 8.41 7.07 1znmA13 HIS 26 HA -1.00 0.01 0.34 -0.75 4.63 3.23 1znmA13 HIS 26 HB2 -0.53 0.09 0.09 -0.04 3.26 2.87 1znmA13 HIS 26 HB3 -2.28 -0.04 0.12 -0.04 3.20 0.96 1znmA13 HIS 26 HD2 0.19 -0.06 0.07 -0.04 6.97 7.12 1znmA13 HIS 26 HE1 0.07 0.02 0.02 -0.04 7.75 7.81 1znmA13 THR 27 H -0.24 0.28 -0.96 -0.55 8.28 6.82 1znmA13 THR 27 HA -0.09 0.06 0.69 -0.75 4.39 4.29 1znmA13 THR 27 HB -0.14 0.06 -0.08 -0.04 4.32 4.12 1znmA13 THR 27 HG23 -0.07 -0.02 -0.13 -0.04 1.22 0.96 1znmA13 GLY 28 H -0.14 0.24 0.02 -0.55 8.43 8.01 1znmA13 GLY 28 HA2 -0.05 0.10 0.61 -0.51 4.01 4.16 1znmA13 GLY 28 HA3 -0.07 -0.06 0.21 -0.51 4.01 3.58