============================================================================= 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 17.130 7.416 2.748 -99.200 -91.000 PHE 5 1.000 18.709 -8.498 -1.403 -99.200 -91.000 PHE 11 1.000 20.834 0.849 2.846 -99.200 -91.000 PHE 15 1.000 26.183 10.140 -4.584 -99.200 -91.000 HIS 20 0.900 23.790 -1.478 0.953 -99.200 -91.000 HIS 24 0.900 21.389 -5.637 -0.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA19 PHE 2 H 0.05 0.91 -0.21 -0.55 8.34 8.53 1znmA19 PHE 2 HA 0.08 -0.02 0.08 -0.75 4.62 4.00 1znmA19 PHE 2 HB2 0.39 -0.10 -0.05 -0.04 3.15 3.35 1znmA19 PHE 2 HB3 0.21 0.06 0.06 -0.04 3.06 3.35 1znmA19 PHE 2 HD2 0.08 0.02 -0.20 -0.04 7.28 7.14 1znmA19 PHE 2 HE2 0.04 -0.08 -0.12 -0.04 7.38 7.18 1znmA19 PHE 2 HZ 0.03 -0.01 -0.00 -0.04 7.32 7.30 1znmA19 GLN 3 H 0.46 0.20 0.07 -0.55 8.47 8.65 1znmA19 GLN 3 HA -0.46 -0.10 0.56 -0.75 4.36 3.60 1znmA19 GLN 3 HB2 -0.04 0.26 -0.09 -0.04 2.15 2.24 1znmA19 GLN 3 HB3 -0.02 -0.07 -0.18 -0.04 2.02 1.71 1znmA19 GLN 3 HG2 -0.16 0.21 -0.11 -0.04 2.40 2.30 1znmA19 GLN 3 HG3 -0.19 -0.00 0.18 -0.04 2.39 2.34 1znmA19 GLN 3 HE21 -0.06 0.09 0.02 -0.04 6.97 6.99 1znmA19 GLN 3 HE22 -0.03 -0.05 0.00 -0.04 7.69 7.57 1znmA19 CYS 4 H -0.75 0.55 0.20 -0.55 8.50 7.96 1znmA19 CYS 4 HA -0.21 0.07 0.70 -0.75 4.58 4.38 1znmA19 CYS 4 HB2 -0.75 -0.06 -0.16 -0.04 2.97 1.95 1znmA19 CYS 4 HB3 -0.24 0.25 -0.16 -0.04 2.97 2.78 1znmA19 THR 5 H 0.23 0.07 0.12 -0.55 8.28 8.14 1znmA19 THR 5 HA 0.02 0.18 0.56 -0.75 4.39 4.40 1znmA19 THR 5 HB 0.05 0.00 0.17 -0.04 4.32 4.50 1znmA19 THR 5 HG23 -0.00 0.01 -0.22 -0.04 1.22 0.97 1znmA19 PHE 6 H 0.18 0.04 0.08 -0.55 8.34 8.09 1znmA19 PHE 6 HA -0.06 0.33 0.79 -0.75 4.62 4.92 1znmA19 PHE 6 HB2 0.02 0.07 -0.06 -0.04 3.15 3.14 1znmA19 PHE 6 HB3 -0.39 -0.11 0.15 -0.04 3.06 2.66 1znmA19 PHE 6 HD2 -0.55 -0.04 0.06 -0.04 7.28 6.71 1znmA19 PHE 6 HE2 -0.03 0.03 0.03 -0.04 7.38 7.37 1znmA19 PHE 6 HZ 0.01 0.05 0.05 -0.04 7.32 7.39 1znmA19 CYS 8 HA -0.04 -0.01 0.02 -0.75 4.58 3.79 1znmA19 CYS 8 HB2 0.00 0.02 -0.06 -0.04 2.97 2.89 1znmA19 CYS 8 HB3 -0.02 0.00 0.06 -0.04 2.97 2.97 1znmA19 CYS 9 H 0.04 0.26 0.33 -0.55 8.50 8.58 1znmA19 CYS 9 HA 0.12 0.02 0.38 -0.75 4.58 4.35 1znmA19 CYS 9 HB2 0.24 0.02 0.12 -0.04 2.97 3.31 1znmA19 CYS 9 HB3 0.18 0.10 0.26 -0.04 2.97 3.47 1znmA19 GLY 10 H 0.11 0.30 0.02 -0.55 8.43 8.31 1znmA19 GLY 10 HA2 0.03 -0.19 0.08 -0.51 4.01 3.43 1znmA19 GLY 10 HA3 0.00 0.10 0.18 -0.51 4.01 3.78 1znmA19 LYS 11 H 0.18 -0.12 -0.29 -0.55 8.42 7.63 1znmA19 LYS 11 HA 0.01 0.19 0.43 -0.75 4.32 4.20 1znmA19 LYS 11 HB2 0.17 -0.11 0.01 -0.04 1.87 1.90 1znmA19 LYS 11 HB3 -0.02 0.02 0.06 -0.04 1.79 1.80 1znmA19 LYS 11 HG2 0.19 0.14 -0.05 -0.04 1.46 1.70 1znmA19 LYS 11 HG3 0.39 -0.02 0.01 -0.04 1.46 1.80 1znmA19 LYS 11 HD2 0.14 -0.01 0.04 -0.04 1.69 1.82 1znmA19 LYS 11 HD3 0.07 -0.14 0.13 -0.04 1.68 1.71 1znmA19 LYS 11 HE2 0.05 0.01 0.04 -0.04 2.99 3.05 1znmA19 LYS 11 HE3 0.09 0.11 0.00 -0.04 2.99 3.15 1znmA19 ARG 12 H -0.05 0.16 0.14 -0.55 8.46 8.16 1znmA19 ARG 12 HA -0.33 0.10 0.90 -0.75 4.34 4.26 1znmA19 ARG 12 HB2 -0.07 0.08 -0.00 -0.04 1.90 1.86 1znmA19 ARG 12 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 1znmA19 ARG 12 HG2 -0.01 0.08 -0.36 -0.04 1.67 1.34 1znmA19 ARG 12 HG3 -0.06 0.06 0.03 -0.04 1.67 1.66 1znmA19 ARG 12 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.14 1znmA19 ARG 12 HD3 0.00 -0.06 -0.12 -0.04 3.22 3.00 1znmA19 PHE 13 H -0.18 0.21 -0.22 -0.55 8.34 7.60 1znmA19 PHE 13 HA -0.01 0.17 0.68 -0.75 4.62 4.71 1znmA19 PHE 13 HB2 0.19 -0.19 -0.17 -0.04 3.15 2.94 1znmA19 PHE 13 HB3 0.21 0.01 -0.18 -0.04 3.06 3.06 1znmA19 PHE 13 HD2 -0.04 0.08 -0.49 -0.04 7.28 6.79 1znmA19 PHE 13 HE2 -0.86 0.01 -0.13 -0.04 7.38 6.36 1znmA19 PHE 13 HZ 0.17 -0.09 -0.06 -0.04 7.32 7.30 1znmA19 SER 14 H 0.15 0.05 0.04 -0.55 8.46 8.16 1znmA19 SER 14 HA -0.02 0.23 0.78 -0.75 4.49 4.72 1znmA19 SER 14 HB2 0.04 -0.09 0.15 -0.04 3.95 4.01 1znmA19 SER 14 HB3 -0.01 0.01 -0.01 -0.04 3.93 3.88 1znmA19 LEU 15 H 0.06 0.01 0.14 -0.55 8.37 8.03 1znmA19 LEU 15 HA -0.30 0.31 0.74 -0.75 4.35 4.34 1znmA19 LEU 15 HB2 -0.03 0.12 -0.24 -0.04 1.64 1.45 1znmA19 LEU 15 HB3 0.07 -0.16 0.00 -0.04 1.64 1.52 1znmA19 LEU 15 HG 0.08 -0.21 0.16 -0.04 1.64 1.63 1znmA19 LEU 15 HD13 -0.12 0.09 0.14 -0.04 0.93 1.00 1znmA19 LEU 15 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 1znmA19 ASP 16 H 0.23 0.26 0.14 -0.55 8.40 8.48 1znmA19 ASP 16 HA 0.39 0.10 0.38 -0.75 4.63 4.75 1znmA19 ASP 16 HB2 0.27 0.10 0.15 -0.04 2.71 3.18 1znmA19 ASP 16 HB3 0.17 -0.04 0.20 -0.04 2.70 2.99 1znmA19 PHE 17 H 0.24 0.13 -0.12 -0.55 8.34 8.05 1znmA19 PHE 17 HA 0.01 0.10 0.37 -0.75 4.62 4.35 1znmA19 PHE 17 HB2 0.02 0.01 0.12 -0.04 3.15 3.26 1znmA19 PHE 17 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 1znmA19 PHE 17 HD2 0.00 -0.01 -0.10 -0.04 7.28 7.13 1znmA19 PHE 17 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.36 1znmA19 PHE 17 HZ -0.01 0.04 -0.00 -0.04 7.32 7.31 1znmA19 ASN 18 H 0.22 0.03 -0.21 -0.55 8.53 8.03 1znmA19 ASN 18 HA 0.13 0.11 0.41 -0.75 4.76 4.66 1znmA19 ASN 18 HB2 0.10 -0.12 0.17 -0.04 2.88 2.99 1znmA19 ASN 18 HB3 0.10 -0.12 0.06 -0.04 2.79 2.79 1znmA19 ASN 18 HD21 0.01 -0.06 0.02 -0.04 7.03 6.96 1znmA19 ASN 18 HD22 0.01 0.08 0.00 -0.04 7.74 7.79 1znmA19 LEU 19 H 0.13 0.33 -0.54 -0.55 8.37 7.74 1znmA19 LEU 19 HA -0.33 -0.03 0.40 -0.75 4.35 3.64 1znmA19 LEU 19 HB2 0.48 0.03 -0.15 -0.04 1.64 1.96 1znmA19 LEU 19 HB3 0.03 0.07 0.29 -0.04 1.64 1.99 1znmA19 LEU 19 HG -0.56 -0.01 -0.06 -0.04 1.64 0.96 1znmA19 LEU 19 HD13 -0.20 -0.01 -0.23 -0.04 0.93 0.45 1znmA19 LEU 19 HD23 0.14 -0.02 -0.03 -0.04 0.89 0.94 1znmA19 LYS 20 H -0.06 0.64 0.12 -0.55 8.42 8.57 1znmA19 LYS 20 HA -0.15 0.04 0.49 -0.75 4.32 3.94 1znmA19 LYS 20 HB2 -0.12 -0.01 0.06 -0.04 1.87 1.76 1znmA19 LYS 20 HB3 -0.13 0.06 0.13 -0.04 1.79 1.81 1znmA19 LYS 20 HG2 -0.13 0.04 -0.32 -0.04 1.46 1.02 1znmA19 LYS 20 HG3 -0.12 -0.02 -0.01 -0.04 1.46 1.27 1znmA19 LYS 20 HD2 -0.12 -0.02 -0.02 -0.04 1.69 1.48 1znmA19 LYS 20 HD3 -0.15 0.00 -0.05 -0.04 1.68 1.44 1znmA19 LYS 20 HE2 -0.10 0.02 -0.05 -0.04 2.99 2.83 1znmA19 LYS 20 HE3 -0.09 -0.00 -0.04 -0.04 2.99 2.82 1znmA19 THR 21 H -0.04 0.52 -0.08 -0.55 8.28 8.12 1znmA19 THR 21 HA -0.04 0.03 0.34 -0.75 4.39 3.96 1znmA19 THR 21 HB 0.10 0.06 0.22 -0.04 4.32 4.65 1znmA19 THR 21 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.17 1znmA19 HIS 22 H -0.12 0.13 -1.05 -0.55 8.41 6.83 1znmA19 HIS 22 HA -0.14 0.17 0.79 -0.75 4.63 4.70 1znmA19 HIS 22 HB2 -0.15 0.04 0.02 -0.04 3.26 3.13 1znmA19 HIS 22 HB3 -0.67 0.09 0.20 -0.04 3.20 2.77 1znmA19 HIS 22 HD2 0.11 0.04 -0.01 -0.04 6.97 7.06 1znmA19 HIS 22 HE1 0.71 -0.10 -0.05 -0.04 7.75 8.27 1znmA19 VAL 23 H -0.27 0.47 0.17 -0.55 8.24 8.06 1znmA19 VAL 23 HA -0.32 -0.07 0.38 -0.75 4.13 3.37 1znmA19 VAL 23 HB -0.05 -0.02 0.06 -0.04 2.12 2.07 1znmA19 VAL 23 HG13 -0.08 0.07 0.12 -0.04 0.97 1.03 1znmA19 VAL 23 HG23 -0.16 0.00 -0.01 -0.04 0.95 0.73 1znmA19 LYS 24 H -0.23 0.30 -0.92 -0.55 8.42 7.02 1znmA19 LYS 24 HA -0.15 -0.04 0.22 -0.75 4.32 3.59 1znmA19 LYS 24 HB2 -0.13 0.15 0.04 -0.04 1.87 1.89 1znmA19 LYS 24 HB3 -0.17 0.11 -0.13 -0.04 1.79 1.56 1znmA19 LYS 24 HG2 -0.11 0.01 -0.14 -0.04 1.46 1.19 1znmA19 LYS 24 HG3 -0.11 -0.12 0.04 -0.04 1.46 1.23 1znmA19 LYS 24 HD2 -0.08 -0.01 -0.03 -0.04 1.69 1.54 1znmA19 LYS 24 HD3 -0.09 -0.00 -0.05 -0.04 1.68 1.50 1znmA19 LYS 24 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.81 1znmA19 LYS 24 HE3 -0.07 0.06 -0.02 -0.04 2.99 2.92 1znmA19 ILE 25 H -0.46 0.57 -0.58 -0.55 8.25 7.24 1znmA19 ILE 25 HA -0.17 0.11 0.60 -0.75 4.18 3.96 1znmA19 ILE 25 HB -0.57 -0.11 0.14 -0.04 1.89 1.31 1znmA19 ILE 25 HG12 -0.19 -0.02 0.03 -0.04 1.49 1.27 1znmA19 ILE 25 HG13 -0.28 -0.04 -0.02 -0.04 1.21 0.83 1znmA19 ILE 25 HG23 -0.05 0.00 -0.03 -0.04 0.93 0.81 1znmA19 ILE 25 HD13 -0.62 -0.04 0.08 -0.04 0.88 0.27 1znmA19 HIS 26 H -0.96 0.11 0.10 -0.55 8.41 7.12 1znmA19 HIS 26 HA -1.00 0.03 0.37 -0.75 4.63 3.27 1znmA19 HIS 26 HB2 -0.56 0.07 0.10 -0.04 3.26 2.83 1znmA19 HIS 26 HB3 -2.55 -0.02 0.13 -0.04 3.20 0.72 1znmA19 HIS 26 HD2 0.20 -0.05 0.08 -0.04 6.97 7.15 1znmA19 HIS 26 HE1 0.10 0.04 0.01 -0.04 7.75 7.86 1znmA19 THR 27 H -0.24 0.27 -0.86 -0.55 8.28 6.91 1znmA19 THR 27 HA -0.09 0.14 0.77 -0.75 4.39 4.46 1znmA19 THR 27 HB -0.11 -0.07 -0.14 -0.04 4.32 3.96 1znmA19 THR 27 HG23 -0.12 0.01 -0.22 -0.04 1.22 0.85 1znmA19 GLY 28 H -0.15 0.06 -0.34 -0.55 8.43 7.46 1znmA19 GLY 28 HA2 -0.08 -0.02 0.35 -0.51 4.01 3.76 1znmA19 GLY 28 HA3 -0.05 -0.02 0.23 -0.51 4.01 3.66