============================================================================= 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 21.893 -7.458 3.825 -99.200 -91.000 PHE 5 1.000 15.888 4.162 -6.263 -99.200 -91.000 PHE 11 1.000 22.682 -1.398 -0.537 -99.200 -91.000 PHE 15 1.000 25.505 1.562 10.289 -99.200 -91.000 HIS 20 0.900 22.784 2.877 -0.725 -99.200 -91.000 HIS 24 0.900 18.763 4.407 -3.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA14 PHE 2 H 0.03 1.06 -0.16 -0.55 8.34 8.71 1znmA14 PHE 2 HA 0.06 -0.02 0.10 -0.75 4.62 4.00 1znmA14 PHE 2 HB2 0.37 -0.10 0.05 -0.04 3.15 3.42 1znmA14 PHE 2 HB3 0.16 0.07 0.05 -0.04 3.06 3.29 1znmA14 PHE 2 HD2 0.07 0.03 -0.16 -0.04 7.28 7.17 1znmA14 PHE 2 HE2 0.03 -0.07 -0.15 -0.04 7.38 7.15 1znmA14 PHE 2 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1znmA14 GLN 3 H 0.45 0.22 0.09 -0.55 8.47 8.68 1znmA14 GLN 3 HA -0.49 -0.15 0.55 -0.75 4.36 3.51 1znmA14 GLN 3 HB2 -0.06 0.27 -0.05 -0.04 2.15 2.27 1znmA14 GLN 3 HB3 -0.04 -0.07 -0.20 -0.04 2.02 1.67 1znmA14 GLN 3 HG2 -0.14 0.07 -0.14 -0.04 2.40 2.15 1znmA14 GLN 3 HG3 -0.26 -0.00 0.20 -0.04 2.39 2.29 1znmA14 GLN 3 HE21 -0.08 0.08 0.03 -0.04 6.97 6.97 1znmA14 GLN 3 HE22 -0.05 -0.04 0.02 -0.04 7.69 7.57 1znmA14 CYS 4 H -0.78 0.57 0.17 -0.55 8.50 7.92 1znmA14 CYS 4 HA -0.30 0.07 0.70 -0.75 4.58 4.30 1znmA14 CYS 4 HB2 -0.76 -0.07 -0.18 -0.04 2.97 1.92 1znmA14 CYS 4 HB3 -0.28 0.31 -0.18 -0.04 2.97 2.78 1znmA14 THR 5 H 0.21 0.10 0.10 -0.55 8.28 8.14 1znmA14 THR 5 HA 0.01 0.22 0.69 -0.75 4.39 4.55 1znmA14 THR 5 HB 0.03 0.01 0.16 -0.04 4.32 4.48 1znmA14 THR 5 HG23 -0.00 0.05 -0.33 -0.04 1.22 0.90 1znmA14 PHE 6 H 0.17 0.06 0.01 -0.55 8.34 8.03 1znmA14 PHE 6 HA -0.06 0.32 0.79 -0.75 4.62 4.91 1znmA14 PHE 6 HB2 0.03 0.05 -0.06 -0.04 3.15 3.13 1znmA14 PHE 6 HB3 -0.37 -0.10 0.14 -0.04 3.06 2.68 1znmA14 PHE 6 HD2 -0.52 -0.04 0.05 -0.04 7.28 6.73 1znmA14 PHE 6 HE2 -0.05 0.03 0.03 -0.04 7.38 7.36 1znmA14 PHE 6 HZ 0.00 0.05 0.06 -0.04 7.32 7.39 1znmA14 CYS 8 HA -0.04 -0.01 0.02 -0.75 4.58 3.79 1znmA14 CYS 8 HB2 -0.00 0.02 -0.06 -0.04 2.97 2.88 1znmA14 CYS 8 HB3 -0.02 0.00 0.06 -0.04 2.97 2.96 1znmA14 CYS 9 H 0.03 0.26 0.22 -0.55 8.50 8.46 1znmA14 CYS 9 HA 0.11 0.02 0.37 -0.75 4.58 4.33 1znmA14 CYS 9 HB2 0.23 0.02 0.11 -0.04 2.97 3.29 1znmA14 CYS 9 HB3 0.17 0.10 0.24 -0.04 2.97 3.44 1znmA14 GLY 10 H 0.09 0.31 -0.02 -0.55 8.43 8.26 1znmA14 GLY 10 HA2 0.01 -0.15 0.09 -0.51 4.01 3.44 1znmA14 GLY 10 HA3 -0.01 0.09 0.20 -0.51 4.01 3.78 1znmA14 LYS 11 H 0.16 -0.13 -0.34 -0.55 8.42 7.56 1znmA14 LYS 11 HA -0.00 0.17 0.38 -0.75 4.32 4.12 1znmA14 LYS 11 HB2 0.25 -0.09 0.01 -0.04 1.87 2.01 1znmA14 LYS 11 HB3 -0.17 0.00 -0.03 -0.04 1.79 1.55 1znmA14 LYS 11 HG2 0.13 0.13 0.04 -0.04 1.46 1.72 1znmA14 LYS 11 HG3 0.37 -0.01 0.01 -0.04 1.46 1.79 1znmA14 LYS 11 HD2 0.10 0.03 0.06 -0.04 1.69 1.83 1znmA14 LYS 11 HD3 0.04 -0.03 0.12 -0.04 1.68 1.78 1znmA14 LYS 11 HE2 0.08 0.03 0.03 -0.04 2.99 3.09 1znmA14 LYS 11 HE3 0.16 -0.00 0.02 -0.04 2.99 3.12 1znmA14 ARG 12 H -0.07 0.16 0.13 -0.55 8.46 8.13 1znmA14 ARG 12 HA -0.33 0.11 0.93 -0.75 4.34 4.29 1znmA14 ARG 12 HB2 -0.07 0.04 0.00 -0.04 1.90 1.83 1znmA14 ARG 12 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.72 1znmA14 ARG 12 HG2 -0.06 0.05 -0.10 -0.04 1.67 1.53 1znmA14 ARG 12 HG3 -0.11 0.05 0.08 -0.04 1.67 1.65 1znmA14 ARG 12 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.16 1znmA14 ARG 12 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 1znmA14 PHE 13 H -0.26 0.19 -0.20 -0.55 8.34 7.52 1znmA14 PHE 13 HA -0.07 0.14 0.62 -0.75 4.62 4.56 1znmA14 PHE 13 HB2 0.14 -0.17 -0.16 -0.04 3.15 2.93 1znmA14 PHE 13 HB3 0.16 0.03 -0.16 -0.04 3.06 3.05 1znmA14 PHE 13 HD2 -0.08 0.03 -0.45 -0.04 7.28 6.75 1znmA14 PHE 13 HE2 -0.88 0.01 -0.11 -0.04 7.38 6.35 1znmA14 PHE 13 HZ 0.14 -0.08 -0.05 -0.04 7.32 7.28 1znmA14 SER 14 H 0.07 0.11 0.09 -0.55 8.46 8.18 1znmA14 SER 14 HA -0.03 0.21 0.65 -0.75 4.49 4.57 1znmA14 SER 14 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 1znmA14 SER 14 HB3 -0.01 -0.03 -0.04 -0.04 3.93 3.81 1znmA14 LEU 15 H 0.03 0.04 0.04 -0.55 8.37 7.93 1znmA14 LEU 15 HA -0.30 0.24 0.45 -0.75 4.35 3.98 1znmA14 LEU 15 HB2 -0.01 0.11 -0.52 -0.04 1.64 1.18 1znmA14 LEU 15 HB3 0.09 -0.19 -0.06 -0.04 1.64 1.44 1znmA14 LEU 15 HG 0.02 -0.24 0.20 -0.04 1.64 1.58 1znmA14 LEU 15 HD13 -0.13 0.10 0.15 -0.04 0.93 1.01 1znmA14 LEU 15 HD23 0.05 0.01 0.03 -0.04 0.89 0.93 1znmA14 ASP 16 H 0.22 0.26 0.13 -0.55 8.40 8.46 1znmA14 ASP 16 HA 0.38 0.11 0.39 -0.75 4.63 4.76 1znmA14 ASP 16 HB2 0.30 0.10 0.14 -0.04 2.71 3.21 1znmA14 ASP 16 HB3 0.19 -0.03 0.20 -0.04 2.70 3.02 1znmA14 PHE 17 H 0.25 0.14 -0.08 -0.55 8.34 8.10 1znmA14 PHE 17 HA 0.01 0.10 0.37 -0.75 4.62 4.34 1znmA14 PHE 17 HB2 0.01 0.07 0.11 -0.04 3.15 3.30 1znmA14 PHE 17 HB3 0.02 -0.09 0.08 -0.04 3.06 3.03 1znmA14 PHE 17 HD2 -0.00 -0.02 0.02 -0.04 7.28 7.23 1znmA14 PHE 17 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.34 1znmA14 PHE 17 HZ -0.00 0.04 -0.04 -0.04 7.32 7.28 1znmA14 ASN 18 H -0.10 0.05 -0.27 -0.55 8.53 7.66 1znmA14 ASN 18 HA -0.56 0.12 0.41 -0.75 4.76 3.98 1znmA14 ASN 18 HB2 -0.16 -0.09 0.12 -0.04 2.88 2.71 1znmA14 ASN 18 HB3 -0.11 -0.07 0.05 -0.04 2.79 2.63 1znmA14 ASN 18 HD21 -1.29 -0.09 -0.12 -0.04 7.03 5.48 1znmA14 ASN 18 HD22 -0.43 0.07 -0.03 -0.04 7.74 7.32 1znmA14 LEU 19 H -0.01 0.24 -0.53 -0.55 8.37 7.52 1znmA14 LEU 19 HA -0.56 -0.02 0.43 -0.75 4.35 3.44 1znmA14 LEU 19 HB2 0.42 0.07 -0.11 -0.04 1.64 1.99 1znmA14 LEU 19 HB3 0.03 0.07 0.32 -0.04 1.64 2.02 1znmA14 LEU 19 HG -0.56 -0.01 -0.05 -0.04 1.64 0.97 1znmA14 LEU 19 HD13 -0.20 -0.01 -0.26 -0.04 0.93 0.42 1znmA14 LEU 19 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 1znmA14 LYS 20 H -0.07 0.66 0.10 -0.55 8.42 8.55 1znmA14 LYS 20 HA -0.14 0.08 0.55 -0.75 4.32 4.05 1znmA14 LYS 20 HB2 -0.01 0.06 0.14 -0.04 1.87 2.02 1znmA14 LYS 20 HB3 -0.03 0.04 -0.05 -0.04 1.79 1.71 1znmA14 LYS 20 HG2 -0.06 0.03 -0.00 -0.04 1.46 1.38 1znmA14 LYS 20 HG3 -0.08 -0.03 -0.06 -0.04 1.46 1.25 1znmA14 LYS 20 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 1znmA14 LYS 20 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1znmA14 LYS 20 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1znmA14 LYS 20 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.90 1znmA14 THR 21 H -0.10 0.50 -0.01 -0.55 8.28 8.11 1znmA14 THR 21 HA -0.06 0.04 0.35 -0.75 4.39 3.96 1znmA14 THR 21 HB -0.33 0.10 0.22 -0.04 4.32 4.26 1znmA14 THR 21 HG23 -0.17 -0.01 -0.06 -0.04 1.22 0.94 1znmA14 HIS 22 H -0.20 0.10 -1.02 -0.55 8.41 6.75 1znmA14 HIS 22 HA -0.20 0.16 0.72 -0.75 4.63 4.55 1znmA14 HIS 22 HB2 -0.25 0.04 0.04 -0.04 3.26 3.06 1znmA14 HIS 22 HB3 -0.71 0.07 0.19 -0.04 3.20 2.70 1znmA14 HIS 22 HD2 0.05 0.04 -0.02 -0.04 6.97 7.00 1znmA14 HIS 22 HE1 0.66 -0.08 -0.05 -0.04 7.75 8.23 1znmA14 VAL 23 H -0.27 0.45 0.12 -0.55 8.24 7.99 1znmA14 VAL 23 HA -0.33 -0.07 0.37 -0.75 4.13 3.36 1znmA14 VAL 23 HB -0.05 -0.02 0.07 -0.04 2.12 2.07 1znmA14 VAL 23 HG13 -0.08 0.00 0.13 -0.04 0.97 0.98 1znmA14 VAL 23 HG23 -0.16 -0.01 0.02 -0.04 0.95 0.76 1znmA14 LYS 24 H -0.23 0.28 -0.97 -0.55 8.42 6.94 1znmA14 LYS 24 HA -0.14 -0.03 0.21 -0.75 4.32 3.61 1znmA14 LYS 24 HB2 -0.16 0.19 -0.11 -0.04 1.87 1.75 1znmA14 LYS 24 HB3 -0.14 -0.01 -0.12 -0.04 1.79 1.48 1znmA14 LYS 24 HG2 -0.08 -0.04 0.01 -0.04 1.46 1.30 1znmA14 LYS 24 HG3 -0.09 -0.03 -0.02 -0.04 1.46 1.28 1znmA14 LYS 24 HD2 -0.05 -0.03 -0.11 -0.04 1.69 1.47 1znmA14 LYS 24 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.57 1znmA14 LYS 24 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1znmA14 LYS 24 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1znmA14 ILE 25 H -0.47 0.55 -0.58 -0.55 8.25 7.20 1znmA14 ILE 25 HA -0.17 0.12 0.60 -0.75 4.18 3.98 1znmA14 ILE 25 HB -0.60 -0.12 0.14 -0.04 1.89 1.27 1znmA14 ILE 25 HG12 -0.20 -0.03 0.04 -0.04 1.49 1.25 1znmA14 ILE 25 HG13 -0.29 -0.04 -0.02 -0.04 1.21 0.82 1znmA14 ILE 25 HG23 -0.06 0.00 -0.01 -0.04 0.93 0.82 1znmA14 ILE 25 HD13 -0.64 -0.04 0.09 -0.04 0.88 0.25 1znmA14 HIS 26 H -0.97 0.09 0.10 -0.55 8.41 7.09 1znmA14 HIS 26 HA -0.92 0.03 0.36 -0.75 4.63 3.35 1znmA14 HIS 26 HB2 -0.57 0.06 0.10 -0.04 3.26 2.81 1znmA14 HIS 26 HB3 -2.63 -0.03 0.13 -0.04 3.20 0.63 1znmA14 HIS 26 HD2 0.16 -0.05 0.07 -0.04 6.97 7.11 1znmA14 HIS 26 HE1 0.07 0.03 0.01 -0.04 7.75 7.82 1znmA14 THR 27 H -0.23 0.28 -0.86 -0.55 8.28 6.92 1znmA14 THR 27 HA -0.08 0.12 0.76 -0.75 4.39 4.44 1znmA14 THR 27 HB -0.10 -0.07 -0.14 -0.04 4.32 3.97 1znmA14 THR 27 HG23 -0.11 0.02 -0.22 -0.04 1.22 0.87 1znmA14 GLY 28 H -0.14 0.05 -0.35 -0.55 8.43 7.45 1znmA14 GLY 28 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.79 1znmA14 GLY 28 HA3 -0.08 -0.00 0.36 -0.51 4.01 3.78