============================================================================= 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 29.464 4.123 -2.829 -99.200 -91.000 PHE 5 1.000 13.799 -3.426 -3.983 -99.200 -91.000 PHE 11 1.000 21.474 2.413 -0.349 -99.200 -91.000 PHE 15 1.000 30.554 -0.600 7.981 -99.200 -91.000 HIS 20 0.900 19.439 0.342 2.472 -99.200 -91.000 HIS 24 0.900 16.479 -2.505 -0.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA10 PHE 2 H 0.05 -0.09 0.04 -0.55 8.34 7.79 1znmA10 PHE 2 HA 0.23 -0.18 -0.13 -0.75 4.62 3.79 1znmA10 PHE 2 HB2 0.06 -0.04 0.07 -0.04 3.15 3.20 1znmA10 PHE 2 HB3 0.07 0.31 0.09 -0.04 3.06 3.50 1znmA10 PHE 2 HD2 0.07 0.01 -0.26 -0.04 7.28 7.05 1znmA10 PHE 2 HE2 0.04 -0.06 -0.12 -0.04 7.38 7.19 1znmA10 PHE 2 HZ 0.04 -0.02 0.01 -0.04 7.32 7.31 1znmA10 GLN 3 H 0.27 -0.03 -0.05 -0.55 8.47 8.11 1znmA10 GLN 3 HA -0.29 -0.05 0.55 -0.75 4.36 3.81 1znmA10 GLN 3 HB2 -0.01 0.24 0.12 -0.04 2.15 2.46 1znmA10 GLN 3 HB3 -0.02 -0.10 -0.14 -0.04 2.02 1.72 1znmA10 GLN 3 HG2 -0.07 -0.05 -0.06 -0.04 2.40 2.18 1znmA10 GLN 3 HG3 -0.16 0.18 -0.07 -0.04 2.39 2.29 1znmA10 GLN 3 HE21 -0.05 0.06 0.00 -0.04 6.97 6.94 1znmA10 GLN 3 HE22 -0.03 -0.05 0.01 -0.04 7.69 7.58 1znmA10 CYS 4 H -1.20 0.28 0.17 -0.55 8.50 7.21 1znmA10 CYS 4 HA -0.33 -0.01 0.43 -0.75 4.58 3.91 1znmA10 CYS 4 HB2 -1.35 -0.08 -0.04 -0.04 2.97 1.46 1znmA10 CYS 4 HB3 -0.33 0.21 -0.17 -0.04 2.97 2.63 1znmA10 THR 5 H 0.12 -0.03 0.19 -0.55 8.28 8.01 1znmA10 THR 5 HA -0.02 0.13 0.40 -0.75 4.39 4.14 1znmA10 THR 5 HB -0.03 0.26 -0.12 -0.04 4.32 4.40 1znmA10 THR 5 HG23 0.07 -0.03 -0.11 -0.04 1.22 1.11 1znmA10 PHE 6 H 0.12 -0.04 0.18 -0.55 8.34 8.05 1znmA10 PHE 6 HA -0.08 0.33 0.79 -0.75 4.62 4.91 1znmA10 PHE 6 HB2 -0.07 0.08 -0.04 -0.04 3.15 3.08 1znmA10 PHE 6 HB3 -0.48 -0.13 0.17 -0.04 3.06 2.58 1znmA10 PHE 6 HD2 -0.41 -0.05 0.06 -0.04 7.28 6.84 1znmA10 PHE 6 HE2 -0.04 0.02 0.03 -0.04 7.38 7.34 1znmA10 PHE 6 HZ -0.01 0.04 0.04 -0.04 7.32 7.35 1znmA10 CYS 8 HA -0.04 -0.01 0.02 -0.75 4.58 3.79 1znmA10 CYS 8 HB2 -0.00 0.02 -0.02 -0.04 2.97 2.93 1znmA10 CYS 8 HB3 -0.03 -0.00 0.07 -0.04 2.97 2.96 1znmA10 CYS 9 H 0.04 0.25 0.17 -0.55 8.50 8.41 1znmA10 CYS 9 HA 0.12 0.03 0.39 -0.75 4.58 4.37 1znmA10 CYS 9 HB2 0.24 0.02 0.11 -0.04 2.97 3.30 1znmA10 CYS 9 HB3 0.19 0.07 0.25 -0.04 2.97 3.44 1znmA10 GLY 10 H 0.10 0.35 0.11 -0.55 8.43 8.44 1znmA10 GLY 10 HA2 -0.00 -0.25 0.14 -0.51 4.01 3.39 1znmA10 GLY 10 HA3 -0.01 0.10 0.15 -0.51 4.01 3.74 1znmA10 LYS 11 H 0.13 -0.13 -0.27 -0.55 8.42 7.60 1znmA10 LYS 11 HA -0.01 0.21 0.47 -0.75 4.32 4.24 1znmA10 LYS 11 HB2 0.28 -0.07 0.00 -0.04 1.87 2.04 1znmA10 LYS 11 HB3 -0.05 -0.03 -0.07 -0.04 1.79 1.60 1znmA10 LYS 11 HG2 0.07 0.06 0.10 -0.04 1.46 1.65 1znmA10 LYS 11 HG3 0.20 0.04 0.01 -0.04 1.46 1.66 1znmA10 LYS 11 HD2 0.27 -0.02 -0.01 -0.04 1.69 1.89 1znmA10 LYS 11 HD3 0.09 0.00 0.03 -0.04 1.68 1.76 1znmA10 LYS 11 HE2 0.07 0.01 0.04 -0.04 2.99 3.07 1znmA10 LYS 11 HE3 0.11 0.03 0.02 -0.04 2.99 3.11 1znmA10 ARG 12 H -0.05 0.17 0.10 -0.55 8.46 8.13 1znmA10 ARG 12 HA -0.27 0.13 0.87 -0.75 4.34 4.31 1znmA10 ARG 12 HB2 -0.04 0.02 0.06 -0.04 1.90 1.89 1znmA10 ARG 12 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.80 1znmA10 ARG 12 HG2 -0.03 0.08 -0.07 -0.04 1.67 1.61 1znmA10 ARG 12 HG3 -0.07 0.06 0.00 -0.04 1.67 1.62 1znmA10 ARG 12 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1znmA10 ARG 12 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 1znmA10 PHE 13 H -0.34 0.08 -0.10 -0.55 8.34 7.42 1znmA10 PHE 13 HA -0.03 0.14 0.49 -0.75 4.62 4.46 1znmA10 PHE 13 HB2 0.08 -0.25 -0.09 -0.04 3.15 2.85 1znmA10 PHE 13 HB3 0.09 0.04 -0.14 -0.04 3.06 3.01 1znmA10 PHE 13 HD2 -0.16 -0.01 -0.37 -0.04 7.28 6.70 1znmA10 PHE 13 HE2 -0.86 0.04 -0.14 -0.04 7.38 6.39 1znmA10 PHE 13 HZ 0.22 -0.03 -0.01 -0.04 7.32 7.45 1znmA10 SER 14 H 0.18 0.11 0.01 -0.55 8.46 8.21 1znmA10 SER 14 HA 0.07 0.17 0.43 -0.75 4.49 4.41 1znmA10 SER 14 HB2 0.09 -0.17 0.21 -0.04 3.95 4.04 1znmA10 SER 14 HB3 0.04 0.02 0.06 -0.04 3.93 4.02 1znmA10 LEU 15 H 0.10 -0.02 0.06 -0.55 8.37 7.97 1znmA10 LEU 15 HA -0.52 0.36 0.82 -0.75 4.35 4.25 1znmA10 LEU 15 HB2 -0.12 0.00 0.15 -0.04 1.64 1.63 1znmA10 LEU 15 HB3 -0.09 0.12 -0.09 -0.04 1.64 1.54 1znmA10 LEU 15 HG 0.15 -0.31 -0.12 -0.04 1.64 1.32 1znmA10 LEU 15 HD13 0.08 0.03 0.03 -0.04 0.93 1.03 1znmA10 LEU 15 HD23 0.06 0.05 0.02 -0.04 0.89 0.98 1znmA10 ASP 16 H 0.08 0.25 0.12 -0.55 8.40 8.30 1znmA10 ASP 16 HA 0.42 0.11 0.33 -0.75 4.63 4.74 1znmA10 ASP 16 HB2 0.31 0.10 0.14 -0.04 2.71 3.22 1znmA10 ASP 16 HB3 0.17 -0.05 0.17 -0.04 2.70 2.95 1znmA10 PHE 17 H 0.25 0.11 -0.21 -0.55 8.34 7.94 1znmA10 PHE 17 HA 0.01 0.12 0.39 -0.75 4.62 4.39 1znmA10 PHE 17 HB2 0.01 0.04 0.12 -0.04 3.15 3.28 1znmA10 PHE 17 HB3 0.01 -0.13 0.13 -0.04 3.06 3.03 1znmA10 PHE 17 HD2 0.00 -0.02 0.00 -0.04 7.28 7.22 1znmA10 PHE 17 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1znmA10 PHE 17 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 1znmA10 ASN 18 H 0.20 0.05 -0.06 -0.55 8.53 8.17 1znmA10 ASN 18 HA -0.14 0.12 0.42 -0.75 4.76 4.40 1znmA10 ASN 18 HB2 0.12 -0.12 0.18 -0.04 2.88 3.01 1znmA10 ASN 18 HB3 0.08 -0.09 0.11 -0.04 2.79 2.85 1znmA10 ASN 18 HD21 0.03 -0.00 0.09 -0.04 7.03 7.11 1znmA10 ASN 18 HD22 0.03 0.06 0.03 -0.04 7.74 7.82 1znmA10 LEU 19 H 0.07 0.22 -0.95 -0.55 8.37 7.16 1znmA10 LEU 19 HA -0.24 -0.01 0.54 -0.75 4.35 3.89 1znmA10 LEU 19 HB2 0.48 0.00 -0.45 -0.04 1.64 1.63 1znmA10 LEU 19 HB3 0.20 -0.03 0.10 -0.04 1.64 1.86 1znmA10 LEU 19 HG -0.35 0.07 -0.16 -0.04 1.64 1.16 1znmA10 LEU 19 HD13 -0.13 0.01 -0.30 -0.04 0.93 0.47 1znmA10 LEU 19 HD23 0.00 -0.04 0.00 -0.04 0.89 0.81 1znmA10 LYS 20 H -0.06 0.82 0.20 -0.55 8.42 8.81 1znmA10 LYS 20 HA -0.16 0.09 0.62 -0.75 4.32 4.11 1znmA10 LYS 20 HB2 -0.05 -0.02 0.07 -0.04 1.87 1.84 1znmA10 LYS 20 HB3 -0.06 0.08 0.16 -0.04 1.79 1.93 1znmA10 LYS 20 HG2 -0.05 0.01 -0.05 -0.04 1.46 1.33 1znmA10 LYS 20 HG3 -0.10 -0.00 -0.22 -0.04 1.46 1.10 1znmA10 LYS 20 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.53 1znmA10 LYS 20 HD3 -0.07 -0.01 -0.00 -0.04 1.68 1.55 1znmA10 LYS 20 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1znmA10 LYS 20 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.88 1znmA10 THR 21 H -0.21 0.51 0.08 -0.55 8.28 8.11 1znmA10 THR 21 HA -0.20 0.06 0.36 -0.75 4.39 3.85 1znmA10 THR 21 HB -0.35 0.19 0.19 -0.04 4.32 4.30 1znmA10 THR 21 HG23 -0.21 -0.01 -0.07 -0.04 1.22 0.88 1znmA10 HIS 22 H -0.21 0.02 -1.12 -0.55 8.41 6.55 1znmA10 HIS 22 HA -0.23 0.20 0.77 -0.75 4.63 4.62 1znmA10 HIS 22 HB2 -0.22 0.05 -0.05 -0.04 3.26 3.00 1znmA10 HIS 22 HB3 -0.69 0.06 0.06 -0.04 3.20 2.58 1znmA10 HIS 22 HD2 0.05 0.04 -0.03 -0.04 6.97 6.99 1znmA10 HIS 22 HE1 0.77 -0.08 -0.04 -0.04 7.75 8.35 1znmA10 VAL 23 H -0.43 0.37 0.06 -0.55 8.24 7.69 1znmA10 VAL 23 HA -0.28 -0.06 0.34 -0.75 4.13 3.38 1znmA10 VAL 23 HB -0.07 -0.00 0.04 -0.04 2.12 2.05 1znmA10 VAL 23 HG13 -0.35 0.02 0.10 -0.04 0.97 0.69 1znmA10 VAL 23 HG23 -0.20 -0.03 0.03 -0.04 0.95 0.72 1znmA10 LYS 24 H -0.26 0.21 -0.98 -0.55 8.42 6.84 1znmA10 LYS 24 HA -0.16 -0.01 0.24 -0.75 4.32 3.64 1znmA10 LYS 24 HB2 -0.18 0.24 -0.05 -0.04 1.87 1.83 1znmA10 LYS 24 HB3 -0.19 0.02 -0.11 -0.04 1.79 1.47 1znmA10 LYS 24 HG2 -0.11 -0.03 0.02 -0.04 1.46 1.29 1znmA10 LYS 24 HG3 -0.11 -0.01 -0.03 -0.04 1.46 1.26 1znmA10 LYS 24 HD2 -0.12 0.00 -0.16 -0.04 1.69 1.37 1znmA10 LYS 24 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.49 1znmA10 LYS 24 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.81 1znmA10 LYS 24 HE3 -0.10 0.03 -0.03 -0.04 2.99 2.84 1znmA10 ILE 25 H -0.43 0.61 -0.37 -0.55 8.25 7.50 1znmA10 ILE 25 HA -0.17 0.02 0.47 -0.75 4.18 3.74 1znmA10 ILE 25 HB -0.55 -0.13 0.14 -0.04 1.89 1.30 1znmA10 ILE 25 HG12 -0.22 -0.03 0.05 -0.04 1.49 1.25 1znmA10 ILE 25 HG13 -0.31 -0.03 0.06 -0.04 1.21 0.89 1znmA10 ILE 25 HG23 -0.07 0.01 -0.03 -0.04 0.93 0.80 1znmA10 ILE 25 HD13 -0.71 -0.05 0.05 -0.04 0.88 0.13 1znmA10 HIS 26 H -0.93 0.07 0.04 -0.55 8.41 7.05 1znmA10 HIS 26 HA -0.73 0.01 0.34 -0.75 4.63 3.50 1znmA10 HIS 26 HB2 -0.36 0.08 0.07 -0.04 3.26 3.01 1znmA10 HIS 26 HB3 -1.36 -0.03 0.11 -0.04 3.20 1.89 1znmA10 HIS 26 HD2 0.21 -0.04 0.07 -0.04 6.97 7.17 1znmA10 HIS 26 HE1 0.10 0.03 0.01 -0.04 7.75 7.84 1znmA10 THR 27 H -0.20 0.22 -0.97 -0.55 8.28 6.78 1znmA10 THR 27 HA -0.09 0.06 0.68 -0.75 4.39 4.28 1znmA10 THR 27 HB -0.13 0.04 -0.08 -0.04 4.32 4.11 1znmA10 THR 27 HG23 -0.07 -0.02 -0.15 -0.04 1.22 0.95 1znmA10 GLY 28 H -0.13 0.20 0.00 -0.55 8.43 7.95 1znmA10 GLY 28 HA2 -0.06 0.11 0.71 -0.51 4.01 4.26 1znmA10 GLY 28 HA3 -0.08 -0.04 0.26 -0.51 4.01 3.64