============================================================================= 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 21.867 6.387 6.822 -99.200 -91.000 PHE 5 1.000 15.219 -1.277 -6.239 -99.200 -91.000 PHE 11 1.000 20.545 0.157 2.678 -99.200 -91.000 PHE 15 1.000 32.837 4.901 2.196 -99.200 -91.000 HIS 20 0.900 21.973 -2.339 -0.361 -99.200 -91.000 HIS 24 0.900 18.695 -1.871 -4.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA12 PHE 2 H 0.06 0.92 -0.14 -0.55 8.34 8.62 1znmA12 PHE 2 HA 0.07 -0.03 0.10 -0.75 4.62 4.01 1znmA12 PHE 2 HB2 0.37 -0.09 -0.04 -0.04 3.15 3.36 1znmA12 PHE 2 HB3 0.20 0.05 0.06 -0.04 3.06 3.33 1znmA12 PHE 2 HD2 0.08 0.03 -0.20 -0.04 7.28 7.14 1znmA12 PHE 2 HE2 0.04 -0.08 -0.15 -0.04 7.38 7.15 1znmA12 PHE 2 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1znmA12 GLN 3 H 0.45 0.21 0.07 -0.55 8.47 8.66 1znmA12 GLN 3 HA -0.47 -0.09 0.55 -0.75 4.36 3.60 1znmA12 GLN 3 HB2 -0.05 0.26 -0.03 -0.04 2.15 2.29 1znmA12 GLN 3 HB3 -0.02 -0.08 -0.20 -0.04 2.02 1.69 1znmA12 GLN 3 HG2 -0.18 0.21 -0.16 -0.04 2.40 2.23 1znmA12 GLN 3 HG3 -0.18 0.00 0.15 -0.04 2.39 2.32 1znmA12 GLN 3 HE21 -0.06 0.08 0.02 -0.04 6.97 6.97 1znmA12 GLN 3 HE22 -0.03 -0.05 -0.01 -0.04 7.69 7.56 1znmA12 CYS 4 H -0.75 0.53 0.21 -0.55 8.50 7.95 1znmA12 CYS 4 HA -0.23 0.06 0.71 -0.75 4.58 4.38 1znmA12 CYS 4 HB2 -0.76 -0.05 -0.14 -0.04 2.97 1.98 1znmA12 CYS 4 HB3 -0.25 0.22 -0.13 -0.04 2.97 2.77 1znmA12 THR 5 H 0.22 0.09 0.10 -0.55 8.28 8.15 1znmA12 THR 5 HA 0.02 0.20 0.63 -0.75 4.39 4.48 1znmA12 THR 5 HB 0.06 -0.00 0.17 -0.04 4.32 4.51 1znmA12 THR 5 HG23 0.00 0.07 -0.08 -0.04 1.22 1.17 1znmA12 PHE 6 H 0.18 0.05 0.05 -0.55 8.34 8.07 1znmA12 PHE 6 HA -0.06 0.32 0.78 -0.75 4.62 4.91 1znmA12 PHE 6 HB2 0.02 0.06 -0.07 -0.04 3.15 3.13 1znmA12 PHE 6 HB3 -0.40 -0.11 0.14 -0.04 3.06 2.66 1znmA12 PHE 6 HD2 -0.50 -0.04 0.05 -0.04 7.28 6.75 1znmA12 PHE 6 HE2 -0.05 0.03 0.03 -0.04 7.38 7.35 1znmA12 PHE 6 HZ -0.00 0.04 0.05 -0.04 7.32 7.36 1znmA12 CYS 8 HA -0.04 -0.01 0.01 -0.75 4.58 3.79 1znmA12 CYS 8 HB2 0.00 0.02 -0.03 -0.04 2.97 2.92 1znmA12 CYS 8 HB3 -0.03 -0.00 0.06 -0.04 2.97 2.96 1znmA12 CYS 9 H 0.04 0.25 0.10 -0.55 8.50 8.34 1znmA12 CYS 9 HA 0.12 0.02 0.37 -0.75 4.58 4.33 1znmA12 CYS 9 HB2 0.23 0.01 0.10 -0.04 2.97 3.27 1znmA12 CYS 9 HB3 0.18 0.08 0.22 -0.04 2.97 3.40 1znmA12 GLY 10 H 0.11 0.31 0.03 -0.55 8.43 8.32 1znmA12 GLY 10 HA2 0.03 -0.18 0.10 -0.51 4.01 3.45 1znmA12 GLY 10 HA3 0.00 0.09 0.19 -0.51 4.01 3.78 1znmA12 LYS 11 H 0.18 -0.12 -0.29 -0.55 8.42 7.63 1znmA12 LYS 11 HA 0.01 0.19 0.46 -0.75 4.32 4.22 1znmA12 LYS 11 HB2 0.35 -0.08 0.01 -0.04 1.87 2.11 1znmA12 LYS 11 HB3 -0.09 0.03 -0.05 -0.04 1.79 1.64 1znmA12 LYS 11 HG2 0.13 -0.02 0.09 -0.04 1.46 1.62 1znmA12 LYS 11 HG3 0.11 0.11 0.07 -0.04 1.46 1.71 1znmA12 LYS 11 HD2 0.43 -0.05 -0.01 -0.04 1.69 2.02 1znmA12 LYS 11 HD3 0.34 -0.01 0.01 -0.04 1.68 1.98 1znmA12 LYS 11 HE2 0.13 -0.02 0.02 -0.04 2.99 3.07 1znmA12 LYS 11 HE3 0.13 0.08 0.01 -0.04 2.99 3.17 1znmA12 ARG 12 H -0.04 0.14 0.15 -0.55 8.46 8.16 1znmA12 ARG 12 HA -0.32 0.11 0.87 -0.75 4.34 4.24 1znmA12 ARG 12 HB2 -0.04 -0.02 0.10 -0.04 1.90 1.91 1znmA12 ARG 12 HB3 -0.01 0.00 -0.09 -0.04 1.80 1.66 1znmA12 ARG 12 HG2 -0.09 0.06 0.09 -0.04 1.67 1.69 1znmA12 ARG 12 HG3 -0.09 0.06 -0.02 -0.04 1.67 1.58 1znmA12 ARG 12 HD2 -0.03 0.00 0.00 -0.04 3.22 3.16 1znmA12 ARG 12 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1znmA12 PHE 13 H -0.14 0.24 -0.21 -0.55 8.34 7.67 1znmA12 PHE 13 HA -0.01 0.18 0.71 -0.75 4.62 4.73 1znmA12 PHE 13 HB2 0.17 -0.19 -0.18 -0.04 3.15 2.92 1znmA12 PHE 13 HB3 0.19 0.03 -0.19 -0.04 3.06 3.05 1znmA12 PHE 13 HD2 -0.06 0.10 -0.50 -0.04 7.28 6.79 1znmA12 PHE 13 HE2 -0.90 0.00 -0.13 -0.04 7.38 6.31 1znmA12 PHE 13 HZ 0.15 -0.09 -0.06 -0.04 7.32 7.28 1znmA12 SER 14 H 0.16 0.08 -0.00 -0.55 8.46 8.15 1znmA12 SER 14 HA -0.00 0.20 0.67 -0.75 4.49 4.61 1znmA12 SER 14 HB2 0.06 -0.20 0.19 -0.04 3.95 3.96 1znmA12 SER 14 HB3 0.01 0.04 0.03 -0.04 3.93 3.97 1znmA12 LEU 15 H 0.07 -0.01 0.11 -0.55 8.37 7.99 1znmA12 LEU 15 HA -0.30 0.34 0.80 -0.75 4.35 4.43 1znmA12 LEU 15 HB2 0.02 -0.03 0.16 -0.04 1.64 1.75 1znmA12 LEU 15 HB3 -0.04 0.15 -0.13 -0.04 1.64 1.58 1znmA12 LEU 15 HG 0.14 -0.38 -0.14 -0.04 1.64 1.22 1znmA12 LEU 15 HD13 0.09 -0.01 0.02 -0.04 0.93 1.00 1znmA12 LEU 15 HD23 0.03 0.03 0.00 -0.04 0.89 0.91 1znmA12 ASP 16 H 0.23 0.24 0.14 -0.55 8.40 8.46 1znmA12 ASP 16 HA 0.40 0.12 0.38 -0.75 4.63 4.77 1znmA12 ASP 16 HB2 0.28 0.10 0.14 -0.04 2.71 3.19 1znmA12 ASP 16 HB3 0.20 -0.04 0.20 -0.04 2.70 3.02 1znmA12 PHE 17 H 0.27 0.13 -0.08 -0.55 8.34 8.12 1znmA12 PHE 17 HA 0.01 0.10 0.38 -0.75 4.62 4.35 1znmA12 PHE 17 HB2 0.02 0.01 0.14 -0.04 3.15 3.27 1znmA12 PHE 17 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 1znmA12 PHE 17 HD2 0.00 -0.01 -0.06 -0.04 7.28 7.17 1znmA12 PHE 17 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1znmA12 PHE 17 HZ -0.01 0.04 0.00 -0.04 7.32 7.31 1znmA12 ASN 18 H 0.22 0.02 -0.25 -0.55 8.53 7.98 1znmA12 ASN 18 HA 0.07 0.10 0.42 -0.75 4.76 4.61 1znmA12 ASN 18 HB2 0.11 -0.26 0.16 -0.04 2.88 2.85 1znmA12 ASN 18 HB3 0.09 0.02 0.11 -0.04 2.79 2.97 1znmA12 ASN 18 HD21 0.11 0.04 0.02 -0.04 7.03 7.16 1znmA12 ASN 18 HD22 0.12 0.06 -0.01 -0.04 7.74 7.86 1znmA12 LEU 19 H 0.10 0.25 -0.61 -0.55 8.37 7.57 1znmA12 LEU 19 HA -0.30 -0.03 0.40 -0.75 4.35 3.67 1znmA12 LEU 19 HB2 0.47 0.08 -0.11 -0.04 1.64 2.03 1znmA12 LEU 19 HB3 0.02 0.08 0.27 -0.04 1.64 1.97 1znmA12 LEU 19 HG -0.57 -0.02 -0.07 -0.04 1.64 0.94 1znmA12 LEU 19 HD13 -0.20 0.00 -0.26 -0.04 0.93 0.42 1znmA12 LEU 19 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.94 1znmA12 LYS 20 H -0.12 0.56 0.07 -0.55 8.42 8.38 1znmA12 LYS 20 HA -0.18 0.06 0.48 -0.75 4.32 3.92 1znmA12 LYS 20 HB2 -0.16 0.07 0.16 -0.04 1.87 1.89 1znmA12 LYS 20 HB3 -0.18 0.04 -0.04 -0.04 1.79 1.56 1znmA12 LYS 20 HG2 -0.13 0.01 -0.01 -0.04 1.46 1.29 1znmA12 LYS 20 HG3 -0.12 -0.02 -0.03 -0.04 1.46 1.25 1znmA12 LYS 20 HD2 -0.11 -0.02 -0.02 -0.04 1.69 1.49 1znmA12 LYS 20 HD3 -0.13 0.02 -0.04 -0.04 1.68 1.50 1znmA12 LYS 20 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.82 1znmA12 LYS 20 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.85 1znmA12 THR 21 H -0.19 0.44 0.02 -0.55 8.28 8.00 1znmA12 THR 21 HA -0.16 0.02 0.31 -0.75 4.39 3.81 1znmA12 THR 21 HB -0.16 0.16 0.17 -0.04 4.32 4.45 1znmA12 THR 21 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 1znmA12 HIS 22 H -0.16 0.14 -0.99 -0.55 8.41 6.86 1znmA12 HIS 22 HA -0.17 0.11 0.64 -0.75 4.63 4.45 1znmA12 HIS 22 HB2 -0.18 0.03 0.05 -0.04 3.26 3.12 1znmA12 HIS 22 HB3 -0.71 0.08 0.16 -0.04 3.20 2.69 1znmA12 HIS 22 HD2 0.10 0.03 -0.02 -0.04 6.97 7.04 1znmA12 HIS 22 HE1 0.70 -0.10 -0.06 -0.04 7.75 8.26 1znmA12 VAL 23 H -0.31 0.42 0.13 -0.55 8.24 7.94 1znmA12 VAL 23 HA -0.33 -0.08 0.35 -0.75 4.13 3.31 1znmA12 VAL 23 HB -0.06 -0.03 0.05 -0.04 2.12 2.04 1znmA12 VAL 23 HG13 -0.10 0.08 0.12 -0.04 0.97 1.02 1znmA12 VAL 23 HG23 -0.18 0.01 0.01 -0.04 0.95 0.75 1znmA12 LYS 24 H -0.26 0.48 -0.92 -0.55 8.42 7.17 1znmA12 LYS 24 HA -0.17 -0.04 0.23 -0.75 4.32 3.59 1znmA12 LYS 24 HB2 -0.19 0.29 -0.08 -0.04 1.87 1.84 1znmA12 LYS 24 HB3 -0.18 0.00 -0.08 -0.04 1.79 1.49 1znmA12 LYS 24 HG2 -0.13 -0.03 -0.05 -0.04 1.46 1.21 1znmA12 LYS 24 HG3 -0.12 -0.03 -0.01 -0.04 1.46 1.25 1znmA12 LYS 24 HD2 -0.14 -0.04 -0.07 -0.04 1.69 1.39 1znmA12 LYS 24 HD3 -0.16 -0.02 -0.29 -0.04 1.68 1.17 1znmA12 LYS 24 HE2 -0.12 -0.06 -0.08 -0.04 2.99 2.69 1znmA12 LYS 24 HE3 -0.11 0.00 -0.06 -0.04 2.99 2.78 1znmA12 ILE 25 H -0.43 0.62 -0.30 -0.55 8.25 7.58 1znmA12 ILE 25 HA -0.17 0.05 0.48 -0.75 4.18 3.79 1znmA12 ILE 25 HB -0.49 -0.12 0.15 -0.04 1.89 1.39 1znmA12 ILE 25 HG12 -0.19 -0.03 0.07 -0.04 1.49 1.29 1znmA12 ILE 25 HG13 -0.28 -0.02 0.10 -0.04 1.21 0.97 1znmA12 ILE 25 HG23 -0.05 -0.00 -0.02 -0.04 0.93 0.82 1znmA12 ILE 25 HD13 -0.63 -0.03 0.11 -0.04 0.88 0.29 1znmA12 HIS 26 H -0.92 0.12 0.04 -0.55 8.41 7.10 1znmA12 HIS 26 HA -1.01 0.00 0.34 -0.75 4.63 3.21 1znmA12 HIS 26 HB2 -0.50 0.10 0.08 -0.04 3.26 2.90 1znmA12 HIS 26 HB3 -2.15 -0.03 0.11 -0.04 3.20 1.09 1znmA12 HIS 26 HD2 0.20 -0.05 0.06 -0.04 6.97 7.14 1znmA12 HIS 26 HE1 0.08 0.03 0.01 -0.04 7.75 7.82 1znmA12 THR 27 H -0.23 0.31 -0.95 -0.55 8.28 6.86 1znmA12 THR 27 HA -0.09 0.07 0.69 -0.75 4.39 4.31 1znmA12 THR 27 HB -0.14 0.07 -0.09 -0.04 4.32 4.12 1znmA12 THR 27 HG23 -0.08 -0.01 -0.15 -0.04 1.22 0.94 1znmA12 GLY 28 H -0.14 0.26 0.01 -0.55 8.43 8.01 1znmA12 GLY 28 HA2 -0.06 -0.02 0.32 -0.51 4.01 3.73 1znmA12 GLY 28 HA3 -0.08 -0.06 0.30 -0.51 4.01 3.66