============================================================================= 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 29.015 -3.844 -0.403 -99.200 -91.000 PHE 5 1.000 16.712 2.862 8.398 -99.200 -91.000 PHE 11 1.000 21.785 -1.891 0.491 -99.200 -91.000 PHE 15 1.000 28.432 5.264 -8.121 -99.200 -91.000 HIS 20 0.900 18.887 1.075 -0.134 -99.200 -91.000 HIS 24 0.900 17.372 2.847 4.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA7 PHE 2 H 0.04 0.87 -0.33 -0.55 8.34 8.36 1znmA7 PHE 2 HA 0.07 -0.01 0.06 -0.75 4.62 3.99 1znmA7 PHE 2 HB2 0.39 -0.09 -0.04 -0.04 3.15 3.37 1znmA7 PHE 2 HB3 0.21 0.07 0.05 -0.04 3.06 3.35 1znmA7 PHE 2 HD2 0.08 0.02 -0.19 -0.04 7.28 7.15 1znmA7 PHE 2 HE2 0.04 -0.07 -0.14 -0.04 7.38 7.17 1znmA7 PHE 2 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1znmA7 GLN 3 H 0.46 0.21 0.08 -0.55 8.47 8.68 1znmA7 GLN 3 HA -0.48 -0.15 0.57 -0.75 4.36 3.55 1znmA7 GLN 3 HB2 -0.05 0.26 0.00 -0.04 2.15 2.31 1znmA7 GLN 3 HB3 -0.02 -0.08 -0.20 -0.04 2.02 1.69 1znmA7 GLN 3 HG2 -0.15 0.20 -0.15 -0.04 2.40 2.26 1znmA7 GLN 3 HG3 -0.21 0.00 0.19 -0.04 2.39 2.33 1znmA7 GLN 3 HE21 -0.05 0.09 -0.00 -0.04 6.97 6.97 1znmA7 GLN 3 HE22 -0.03 -0.05 -0.01 -0.04 7.69 7.57 1znmA7 CYS 4 H -0.75 0.58 0.20 -0.55 8.50 7.98 1znmA7 CYS 4 HA -0.19 0.07 0.69 -0.75 4.58 4.40 1znmA7 CYS 4 HB2 -0.74 -0.07 -0.18 -0.04 2.97 1.94 1znmA7 CYS 4 HB3 -0.24 0.27 -0.19 -0.04 2.97 2.77 1znmA7 THR 5 H 0.23 0.06 0.12 -0.55 8.28 8.13 1znmA7 THR 5 HA 0.02 0.17 0.53 -0.75 4.39 4.35 1znmA7 THR 5 HB 0.06 -0.01 0.16 -0.04 4.32 4.50 1znmA7 THR 5 HG23 0.00 0.01 -0.02 -0.04 1.22 1.18 1znmA7 PHE 6 H 0.18 0.03 0.10 -0.55 8.34 8.10 1znmA7 PHE 6 HA -0.06 0.33 0.79 -0.75 4.62 4.92 1znmA7 PHE 6 HB2 0.02 0.07 -0.05 -0.04 3.15 3.14 1znmA7 PHE 6 HB3 -0.39 -0.11 0.15 -0.04 3.06 2.67 1znmA7 PHE 6 HD2 -0.51 -0.04 0.06 -0.04 7.28 6.75 1znmA7 PHE 6 HE2 -0.04 0.03 0.03 -0.04 7.38 7.37 1znmA7 PHE 6 HZ 0.01 0.05 0.06 -0.04 7.32 7.39 1znmA7 CYS 8 HA -0.03 -0.01 0.03 -0.75 4.58 3.81 1znmA7 CYS 8 HB2 0.01 0.02 -0.06 -0.04 2.97 2.90 1znmA7 CYS 8 HB3 -0.02 0.00 0.06 -0.04 2.97 2.97 1znmA7 CYS 9 H 0.05 0.26 0.42 -0.55 8.50 8.68 1znmA7 CYS 9 HA 0.12 0.03 0.38 -0.75 4.58 4.36 1znmA7 CYS 9 HB2 0.25 0.02 0.13 -0.04 2.97 3.33 1znmA7 CYS 9 HB3 0.18 0.11 0.29 -0.04 2.97 3.51 1znmA7 GLY 10 H 0.11 0.30 -0.01 -0.55 8.43 8.28 1znmA7 GLY 10 HA2 0.03 -0.19 0.07 -0.51 4.01 3.42 1znmA7 GLY 10 HA3 0.00 0.10 0.17 -0.51 4.01 3.77 1znmA7 LYS 11 H 0.18 -0.13 -0.33 -0.55 8.42 7.59 1znmA7 LYS 11 HA 0.01 0.18 0.41 -0.75 4.32 4.17 1znmA7 LYS 11 HB2 0.13 -0.11 0.00 -0.04 1.87 1.85 1znmA7 LYS 11 HB3 -0.02 0.00 0.06 -0.04 1.79 1.79 1znmA7 LYS 11 HG2 0.20 0.12 -0.05 -0.04 1.46 1.70 1znmA7 LYS 11 HG3 0.42 -0.02 0.01 -0.04 1.46 1.82 1znmA7 LYS 11 HD2 0.06 -0.03 0.12 -0.04 1.69 1.80 1znmA7 LYS 11 HD3 0.11 0.04 0.03 -0.04 1.68 1.82 1znmA7 LYS 11 HE2 0.15 0.00 0.02 -0.04 2.99 3.13 1znmA7 LYS 11 HE3 0.19 -0.01 0.04 -0.04 2.99 3.17 1znmA7 ARG 12 H -0.06 0.17 0.14 -0.55 8.46 8.15 1znmA7 ARG 12 HA -0.36 0.09 0.93 -0.75 4.34 4.25 1znmA7 ARG 12 HB2 -0.07 0.06 -0.01 -0.04 1.90 1.83 1znmA7 ARG 12 HB3 -0.02 -0.04 0.07 -0.04 1.80 1.77 1znmA7 ARG 12 HG2 -0.02 0.00 -0.16 -0.04 1.67 1.45 1znmA7 ARG 12 HG3 -0.09 0.04 0.10 -0.04 1.67 1.68 1znmA7 ARG 12 HD2 -0.05 0.02 0.01 -0.04 3.22 3.16 1znmA7 ARG 12 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.10 1znmA7 PHE 13 H -0.22 0.20 -0.24 -0.55 8.34 7.54 1znmA7 PHE 13 HA -0.00 0.17 0.67 -0.75 4.62 4.71 1znmA7 PHE 13 HB2 0.19 -0.18 -0.18 -0.04 3.15 2.94 1znmA7 PHE 13 HB3 0.20 0.00 -0.15 -0.04 3.06 3.07 1znmA7 PHE 13 HD2 -0.04 0.08 -0.45 -0.04 7.28 6.82 1znmA7 PHE 13 HE2 -0.89 0.01 -0.13 -0.04 7.38 6.33 1znmA7 PHE 13 HZ 0.15 -0.09 -0.06 -0.04 7.32 7.28 1znmA7 SER 14 H 0.16 0.03 0.06 -0.55 8.46 8.17 1znmA7 SER 14 HA -0.02 0.24 0.83 -0.75 4.49 4.79 1znmA7 SER 14 HB2 0.03 0.08 -0.05 -0.04 3.95 3.96 1znmA7 SER 14 HB3 0.03 -0.11 0.11 -0.04 3.93 3.92 1znmA7 LEU 15 H 0.07 -0.00 0.14 -0.55 8.37 8.04 1znmA7 LEU 15 HA -0.29 0.28 0.67 -0.75 4.35 4.26 1znmA7 LEU 15 HB2 -0.02 0.12 -0.32 -0.04 1.64 1.38 1znmA7 LEU 15 HB3 0.08 -0.18 -0.01 -0.04 1.64 1.49 1znmA7 LEU 15 HG 0.00 -0.13 0.23 -0.04 1.64 1.69 1znmA7 LEU 15 HD13 -0.04 0.07 0.04 -0.04 0.93 0.95 1znmA7 LEU 15 HD23 0.09 -0.04 0.05 -0.04 0.89 0.96 1znmA7 ASP 16 H 0.23 0.26 0.15 -0.55 8.40 8.49 1znmA7 ASP 16 HA 0.39 0.10 0.39 -0.75 4.63 4.76 1znmA7 ASP 16 HB2 0.27 0.10 0.15 -0.04 2.71 3.19 1znmA7 ASP 16 HB3 0.17 -0.03 0.19 -0.04 2.70 2.99 1znmA7 PHE 17 H 0.25 0.13 -0.12 -0.55 8.34 8.04 1znmA7 PHE 17 HA 0.01 0.11 0.38 -0.75 4.62 4.36 1znmA7 PHE 17 HB2 0.02 0.01 0.12 -0.04 3.15 3.26 1znmA7 PHE 17 HB3 0.01 -0.02 0.06 -0.04 3.06 3.06 1znmA7 PHE 17 HD2 0.00 -0.01 -0.10 -0.04 7.28 7.13 1znmA7 PHE 17 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.36 1znmA7 PHE 17 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 1znmA7 ASN 18 H 0.22 0.04 -0.21 -0.55 8.53 8.03 1znmA7 ASN 18 HA 0.13 0.12 0.41 -0.75 4.76 4.68 1znmA7 ASN 18 HB2 0.11 -0.21 0.17 -0.04 2.88 2.91 1znmA7 ASN 18 HB3 0.09 0.03 0.09 -0.04 2.79 2.97 1znmA7 ASN 18 HD21 0.05 -0.01 0.03 -0.04 7.03 7.07 1znmA7 ASN 18 HD22 0.02 0.07 0.00 -0.04 7.74 7.78 1znmA7 LEU 19 H 0.13 0.28 -0.56 -0.55 8.37 7.67 1znmA7 LEU 19 HA -0.36 -0.03 0.41 -0.75 4.35 3.62 1znmA7 LEU 19 HB2 0.47 0.05 -0.12 -0.04 1.64 2.01 1znmA7 LEU 19 HB3 0.03 0.10 0.30 -0.04 1.64 2.03 1znmA7 LEU 19 HG -0.56 -0.01 -0.06 -0.04 1.64 0.97 1znmA7 LEU 19 HD13 -0.20 -0.01 -0.23 -0.04 0.93 0.45 1znmA7 LEU 19 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.89 1znmA7 LYS 20 H -0.07 0.66 0.12 -0.55 8.42 8.58 1znmA7 LYS 20 HA -0.15 0.05 0.49 -0.75 4.32 3.95 1znmA7 LYS 20 HB2 -0.12 0.04 0.14 -0.04 1.87 1.90 1znmA7 LYS 20 HB3 -0.14 0.05 -0.03 -0.04 1.79 1.63 1znmA7 LYS 20 HG2 -0.12 -0.01 0.03 -0.04 1.46 1.32 1znmA7 LYS 20 HG3 -0.11 -0.01 -0.01 -0.04 1.46 1.29 1znmA7 LYS 20 HD2 -0.10 0.00 -0.02 -0.04 1.69 1.53 1znmA7 LYS 20 HD3 -0.13 0.00 -0.03 -0.04 1.68 1.48 1znmA7 LYS 20 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.83 1znmA7 LYS 20 HE3 -0.11 -0.01 -0.06 -0.04 2.99 2.77 1znmA7 THR 21 H -0.05 0.48 -0.11 -0.55 8.28 8.06 1znmA7 THR 21 HA -0.05 0.04 0.34 -0.75 4.39 3.96 1znmA7 THR 21 HB 0.10 0.05 0.23 -0.04 4.32 4.65 1znmA7 THR 21 HG23 0.07 -0.01 -0.10 -0.04 1.22 1.13 1znmA7 HIS 22 H -0.12 0.13 -1.02 -0.55 8.41 6.85 1znmA7 HIS 22 HA -0.14 0.17 0.77 -0.75 4.63 4.68 1znmA7 HIS 22 HB2 -0.15 0.04 0.03 -0.04 3.26 3.14 1znmA7 HIS 22 HB3 -0.69 0.08 0.20 -0.04 3.20 2.75 1znmA7 HIS 22 HD2 0.11 0.04 -0.02 -0.04 6.97 7.07 1znmA7 HIS 22 HE1 0.70 -0.09 -0.05 -0.04 7.75 8.26 1znmA7 VAL 23 H -0.26 0.46 0.16 -0.55 8.24 8.06 1znmA7 VAL 23 HA -0.32 -0.07 0.37 -0.75 4.13 3.36 1znmA7 VAL 23 HB -0.05 -0.02 0.06 -0.04 2.12 2.06 1znmA7 VAL 23 HG13 -0.07 -0.01 0.10 -0.04 0.97 0.95 1znmA7 VAL 23 HG23 -0.16 0.02 -0.01 -0.04 0.95 0.76 1znmA7 LYS 24 H -0.23 0.28 -0.94 -0.55 8.42 6.98 1znmA7 LYS 24 HA -0.15 -0.03 0.22 -0.75 4.32 3.60 1znmA7 LYS 24 HB2 -0.16 0.27 -0.06 -0.04 1.87 1.88 1znmA7 LYS 24 HB3 -0.15 0.01 -0.12 -0.04 1.79 1.48 1znmA7 LYS 24 HG2 -0.10 -0.04 0.02 -0.04 1.46 1.30 1znmA7 LYS 24 HG3 -0.11 -0.03 -0.02 -0.04 1.46 1.26 1znmA7 LYS 24 HD2 -0.08 0.03 -0.03 -0.04 1.69 1.57 1znmA7 LYS 24 HD3 -0.07 -0.04 -0.03 -0.04 1.68 1.50 1znmA7 LYS 24 HE2 -0.10 0.11 -0.23 -0.04 2.99 2.73 1znmA7 LYS 24 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1znmA7 ILE 25 H -0.46 0.55 -0.58 -0.55 8.25 7.21 1znmA7 ILE 25 HA -0.17 0.15 0.60 -0.75 4.18 4.00 1znmA7 ILE 25 HB -0.59 -0.12 0.14 -0.04 1.89 1.28 1znmA7 ILE 25 HG12 -0.19 -0.02 0.03 -0.04 1.49 1.27 1znmA7 ILE 25 HG13 -0.28 -0.03 -0.02 -0.04 1.21 0.84 1znmA7 ILE 25 HG23 -0.05 0.01 -0.01 -0.04 0.93 0.83 1znmA7 ILE 25 HD13 -0.62 -0.04 0.08 -0.04 0.88 0.26 1znmA7 HIS 26 H -0.98 0.11 0.11 -0.55 8.41 7.11 1znmA7 HIS 26 HA -0.92 0.03 0.37 -0.75 4.63 3.35 1znmA7 HIS 26 HB2 -0.56 0.07 0.10 -0.04 3.26 2.83 1znmA7 HIS 26 HB3 -2.57 -0.02 0.13 -0.04 3.20 0.69 1znmA7 HIS 26 HD2 0.17 -0.05 0.08 -0.04 6.97 7.12 1znmA7 HIS 26 HE1 0.09 0.04 0.02 -0.04 7.75 7.85 1znmA7 THR 27 H -0.24 0.31 -0.84 -0.55 8.28 6.96 1znmA7 THR 27 HA -0.08 0.12 0.76 -0.75 4.39 4.44 1znmA7 THR 27 HB -0.10 -0.08 -0.14 -0.04 4.32 3.96 1znmA7 THR 27 HG23 -0.12 0.02 -0.22 -0.04 1.22 0.86 1znmA7 GLY 28 H -0.14 0.07 -0.35 -0.55 8.43 7.46 1znmA7 GLY 28 HA2 -0.06 0.09 0.70 -0.51 4.01 4.23 1znmA7 GLY 28 HA3 -0.08 0.07 0.34 -0.51 4.01 3.83