============================================================================= 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 27.991 -2.966 5.120 -99.200 -91.000 PHE 5 1.000 19.910 -0.038 -8.952 -99.200 -91.000 PHE 11 1.000 23.999 1.531 0.553 -99.200 -91.000 PHE 15 1.000 17.563 -3.071 10.946 -99.200 -91.000 HIS 20 0.900 20.189 2.807 -0.463 -99.200 -91.000 HIS 24 0.900 19.194 1.243 -5.291 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA21 PHE 2 H 0.06 0.62 -0.69 -0.55 8.34 7.77 1znmA21 PHE 2 HA 0.07 0.01 0.03 -0.75 4.62 3.98 1znmA21 PHE 2 HB2 0.38 -0.09 -0.06 -0.04 3.15 3.34 1znmA21 PHE 2 HB3 0.22 0.07 0.05 -0.04 3.06 3.36 1znmA21 PHE 2 HD2 0.08 0.02 -0.20 -0.04 7.28 7.14 1znmA21 PHE 2 HE2 0.04 -0.07 -0.13 -0.04 7.38 7.18 1znmA21 PHE 2 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 1znmA21 GLN 3 H 0.45 0.22 0.06 -0.55 8.47 8.65 1znmA21 GLN 3 HA -0.47 -0.13 0.57 -0.75 4.36 3.57 1znmA21 GLN 3 HB2 -0.06 0.24 0.03 -0.04 2.15 2.32 1znmA21 GLN 3 HB3 -0.02 -0.08 -0.21 -0.04 2.02 1.67 1znmA21 GLN 3 HG2 -0.18 0.25 -0.18 -0.04 2.40 2.24 1znmA21 GLN 3 HG3 -0.18 0.01 0.16 -0.04 2.39 2.33 1znmA21 GLN 3 HE21 -0.03 0.03 0.01 -0.04 6.97 6.94 1znmA21 GLN 3 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 1znmA21 CYS 4 H -0.76 0.58 0.21 -0.55 8.50 7.98 1znmA21 CYS 4 HA -0.24 0.08 0.69 -0.75 4.58 4.35 1znmA21 CYS 4 HB2 -0.75 -0.06 -0.16 -0.04 2.97 1.95 1znmA21 CYS 4 HB3 -0.24 0.26 -0.18 -0.04 2.97 2.77 1znmA21 THR 5 H 0.22 0.05 0.13 -0.55 8.28 8.13 1znmA21 THR 5 HA 0.01 0.16 0.49 -0.75 4.39 4.30 1znmA21 THR 5 HB 0.02 0.17 -0.18 -0.04 4.32 4.28 1znmA21 THR 5 HG23 0.12 -0.03 -0.13 -0.04 1.22 1.14 1znmA21 PHE 6 H 0.18 0.02 0.12 -0.55 8.34 8.11 1znmA21 PHE 6 HA -0.06 0.33 0.79 -0.75 4.62 4.92 1znmA21 PHE 6 HB2 0.03 0.07 -0.05 -0.04 3.15 3.16 1znmA21 PHE 6 HB3 -0.37 -0.11 0.16 -0.04 3.06 2.70 1znmA21 PHE 6 HD2 -0.56 -0.04 0.06 -0.04 7.28 6.70 1znmA21 PHE 6 HE2 -0.03 0.03 0.04 -0.04 7.38 7.37 1znmA21 PHE 6 HZ 0.01 0.05 0.07 -0.04 7.32 7.41 1znmA21 CYS 8 HA -0.04 -0.01 0.02 -0.75 4.58 3.80 1znmA21 CYS 8 HB2 0.00 0.02 -0.06 -0.04 2.97 2.90 1znmA21 CYS 8 HB3 -0.02 0.00 0.06 -0.04 2.97 2.97 1znmA21 CYS 9 H 0.03 0.26 0.39 -0.55 8.50 8.64 1znmA21 CYS 9 HA 0.12 0.03 0.39 -0.75 4.58 4.36 1znmA21 CYS 9 HB2 0.25 0.02 0.13 -0.04 2.97 3.32 1znmA21 CYS 9 HB3 0.17 0.11 0.28 -0.04 2.97 3.49 1znmA21 GLY 10 H 0.11 0.31 0.03 -0.55 8.43 8.33 1znmA21 GLY 10 HA2 0.03 -0.20 0.09 -0.51 4.01 3.42 1znmA21 GLY 10 HA3 0.00 0.10 0.17 -0.51 4.01 3.77 1znmA21 LYS 11 H 0.19 -0.13 -0.32 -0.55 8.42 7.60 1znmA21 LYS 11 HA 0.02 0.19 0.42 -0.75 4.32 4.20 1znmA21 LYS 11 HB2 0.29 -0.11 0.01 -0.04 1.87 2.02 1znmA21 LYS 11 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 1znmA21 LYS 11 HG2 0.13 0.13 0.03 -0.04 1.46 1.71 1znmA21 LYS 11 HG3 0.32 -0.03 -0.01 -0.04 1.46 1.71 1znmA21 LYS 11 HD2 0.18 0.01 0.02 -0.04 1.69 1.86 1znmA21 LYS 11 HD3 0.27 -0.01 0.02 -0.04 1.68 1.92 1znmA21 LYS 11 HE2 0.06 -0.05 0.14 -0.04 2.99 3.10 1znmA21 LYS 11 HE3 0.08 0.02 0.05 -0.04 2.99 3.10 1znmA21 ARG 12 H -0.04 0.17 0.14 -0.55 8.46 8.18 1znmA21 ARG 12 HA -0.33 0.08 0.94 -0.75 4.34 4.27 1znmA21 ARG 12 HB2 -0.05 -0.01 0.06 -0.04 1.90 1.87 1znmA21 ARG 12 HB3 -0.02 0.00 0.02 -0.04 1.80 1.77 1znmA21 ARG 12 HG2 -0.05 0.09 0.04 -0.04 1.67 1.70 1znmA21 ARG 12 HG3 -0.12 0.02 0.12 -0.04 1.67 1.65 1znmA21 ARG 12 HD2 -0.05 0.03 0.01 -0.04 3.22 3.18 1znmA21 ARG 12 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 1znmA21 PHE 13 H -0.25 0.14 -0.23 -0.55 8.34 7.44 1znmA21 PHE 13 HA -0.01 0.19 0.61 -0.75 4.62 4.65 1znmA21 PHE 13 HB2 0.18 -0.18 -0.20 -0.04 3.15 2.90 1znmA21 PHE 13 HB3 0.18 -0.02 -0.11 -0.04 3.06 3.07 1znmA21 PHE 13 HD2 -0.06 0.05 -0.43 -0.04 7.28 6.80 1znmA21 PHE 13 HE2 -0.93 0.01 -0.12 -0.04 7.38 6.30 1znmA21 PHE 13 HZ 0.13 -0.09 -0.05 -0.04 7.32 7.27 1znmA21 SER 14 H 0.18 0.01 0.02 -0.55 8.46 8.12 1znmA21 SER 14 HA -0.03 0.25 0.88 -0.75 4.49 4.83 1znmA21 SER 14 HB2 -0.01 0.00 -0.03 -0.04 3.95 3.87 1znmA21 SER 14 HB3 0.02 0.11 -0.09 -0.04 3.93 3.93 1znmA21 LEU 15 H 0.06 0.01 0.16 -0.55 8.37 8.06 1znmA21 LEU 15 HA -0.31 0.30 0.77 -0.75 4.35 4.36 1znmA21 LEU 15 HB2 -0.03 0.13 -0.23 -0.04 1.64 1.47 1znmA21 LEU 15 HB3 0.07 -0.17 0.01 -0.04 1.64 1.51 1znmA21 LEU 15 HG -0.00 -0.10 0.23 -0.04 1.64 1.72 1znmA21 LEU 15 HD13 -0.03 0.05 0.03 -0.04 0.93 0.94 1znmA21 LEU 15 HD23 0.11 -0.04 0.05 -0.04 0.89 0.96 1znmA21 ASP 16 H 0.22 0.26 0.15 -0.55 8.40 8.48 1znmA21 ASP 16 HA 0.40 0.11 0.39 -0.75 4.63 4.77 1znmA21 ASP 16 HB2 0.27 0.10 0.15 -0.04 2.71 3.19 1znmA21 ASP 16 HB3 0.18 -0.04 0.20 -0.04 2.70 3.00 1znmA21 PHE 17 H 0.25 0.13 -0.11 -0.55 8.34 8.05 1znmA21 PHE 17 HA 0.01 0.10 0.39 -0.75 4.62 4.37 1znmA21 PHE 17 HB2 0.02 0.01 0.13 -0.04 3.15 3.27 1znmA21 PHE 17 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 1znmA21 PHE 17 HD2 -0.00 -0.01 -0.12 -0.04 7.28 7.11 1znmA21 PHE 17 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.36 1znmA21 PHE 17 HZ -0.01 0.04 -0.00 -0.04 7.32 7.31 1znmA21 ASN 18 H 0.23 0.03 -0.23 -0.55 8.53 8.01 1znmA21 ASN 18 HA 0.14 0.11 0.43 -0.75 4.76 4.69 1znmA21 ASN 18 HB2 0.10 -0.18 0.17 -0.04 2.88 2.93 1znmA21 ASN 18 HB3 0.09 -0.01 0.09 -0.04 2.79 2.92 1znmA21 ASN 18 HD21 0.02 -0.06 0.02 -0.04 7.03 6.97 1znmA21 ASN 18 HD22 -0.01 0.08 -0.01 -0.04 7.74 7.76 1znmA21 LEU 19 H 0.13 0.27 -0.62 -0.55 8.37 7.60 1znmA21 LEU 19 HA -0.29 -0.03 0.44 -0.75 4.35 3.72 1znmA21 LEU 19 HB2 0.48 0.03 -0.12 -0.04 1.64 1.99 1znmA21 LEU 19 HB3 0.03 0.10 0.29 -0.04 1.64 2.02 1znmA21 LEU 19 HG -0.55 -0.02 -0.06 -0.04 1.64 0.97 1znmA21 LEU 19 HD13 -0.19 0.00 -0.23 -0.04 0.93 0.47 1znmA21 LEU 19 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 1znmA21 LYS 20 H -0.07 0.59 0.11 -0.55 8.42 8.50 1znmA21 LYS 20 HA -0.15 0.06 0.47 -0.75 4.32 3.94 1znmA21 LYS 20 HB2 -0.12 -0.02 0.09 -0.04 1.87 1.78 1znmA21 LYS 20 HB3 -0.15 0.03 0.14 -0.04 1.79 1.76 1znmA21 LYS 20 HG2 -0.13 0.02 -0.18 -0.04 1.46 1.13 1znmA21 LYS 20 HG3 -0.11 0.00 -0.02 -0.04 1.46 1.29 1znmA21 LYS 20 HD2 -0.16 -0.03 -0.02 -0.04 1.69 1.43 1znmA21 LYS 20 HD3 -0.14 0.03 -0.08 -0.04 1.68 1.44 1znmA21 LYS 20 HE2 -0.09 0.04 -0.05 -0.04 2.99 2.85 1znmA21 LYS 20 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.80 1znmA21 THR 21 H -0.07 0.44 -0.01 -0.55 8.28 8.09 1znmA21 THR 21 HA -0.07 0.04 0.31 -0.75 4.39 3.91 1znmA21 THR 21 HB 0.08 0.18 0.18 -0.04 4.32 4.72 1znmA21 THR 21 HG23 0.06 -0.02 -0.14 -0.04 1.22 1.08 1znmA21 HIS 22 H -0.11 0.13 -0.98 -0.55 8.41 6.90 1znmA21 HIS 22 HA -0.15 0.12 0.63 -0.75 4.63 4.47 1znmA21 HIS 22 HB2 -0.18 0.04 0.05 -0.04 3.26 3.13 1znmA21 HIS 22 HB3 -0.70 0.08 0.18 -0.04 3.20 2.72 1znmA21 HIS 22 HD2 0.11 0.04 -0.02 -0.04 6.97 7.05 1znmA21 HIS 22 HE1 0.71 -0.10 -0.04 -0.04 7.75 8.27 1znmA21 VAL 23 H -0.26 0.44 0.14 -0.55 8.24 8.01 1znmA21 VAL 23 HA -0.31 -0.09 0.38 -0.75 4.13 3.36 1znmA21 VAL 23 HB -0.05 -0.03 0.06 -0.04 2.12 2.06 1znmA21 VAL 23 HG13 -0.06 0.03 0.11 -0.04 0.97 1.00 1znmA21 VAL 23 HG23 -0.16 0.01 0.02 -0.04 0.95 0.78 1znmA21 LYS 24 H -0.23 0.42 -0.95 -0.55 8.42 7.11 1znmA21 LYS 24 HA -0.16 -0.02 0.21 -0.75 4.32 3.60 1znmA21 LYS 24 HB2 -0.17 0.18 -0.12 -0.04 1.87 1.72 1znmA21 LYS 24 HB3 -0.14 -0.03 -0.08 -0.04 1.79 1.50 1znmA21 LYS 24 HG2 -0.12 -0.04 -0.03 -0.04 1.46 1.23 1znmA21 LYS 24 HG3 -0.12 -0.05 -0.20 -0.04 1.46 1.05 1znmA21 LYS 24 HD2 -0.09 -0.00 -0.03 -0.04 1.69 1.52 1znmA21 LYS 24 HD3 -0.08 0.07 -0.03 -0.04 1.68 1.59 1znmA21 LYS 24 HE2 -0.08 -0.03 -0.05 -0.04 2.99 2.80 1znmA21 LYS 24 HE3 -0.11 -0.07 -0.12 -0.04 2.99 2.66 1znmA21 ILE 25 H -0.46 0.57 -0.55 -0.55 8.25 7.26 1znmA21 ILE 25 HA -0.17 0.10 0.61 -0.75 4.18 3.97 1znmA21 ILE 25 HB -0.59 -0.12 0.15 -0.04 1.89 1.28 1znmA21 ILE 25 HG12 -0.19 -0.05 0.04 -0.04 1.49 1.25 1znmA21 ILE 25 HG13 -0.28 0.01 0.01 -0.04 1.21 0.91 1znmA21 ILE 25 HG23 -0.05 -0.01 -0.02 -0.04 0.93 0.81 1znmA21 ILE 25 HD13 -0.63 -0.05 0.10 -0.04 0.88 0.26 1znmA21 HIS 26 H -0.96 0.11 0.10 -0.55 8.41 7.12 1znmA21 HIS 26 HA -0.87 0.02 0.37 -0.75 4.63 3.39 1znmA21 HIS 26 HB2 -0.62 0.09 0.10 -0.04 3.26 2.79 1znmA21 HIS 26 HB3 -2.90 -0.03 0.13 -0.04 3.20 0.35 1znmA21 HIS 26 HD2 0.17 -0.04 0.08 -0.04 6.97 7.13 1znmA21 HIS 26 HE1 0.11 0.03 0.02 -0.04 7.75 7.86 1znmA21 THR 27 H -0.24 0.29 -0.84 -0.55 8.28 6.93 1znmA21 THR 27 HA -0.09 0.11 0.77 -0.75 4.39 4.43 1znmA21 THR 27 HB -0.11 -0.09 -0.14 -0.04 4.32 3.94 1znmA21 THR 27 HG23 -0.12 -0.01 -0.21 -0.04 1.22 0.83 1znmA21 GLY 28 H -0.14 0.00 -0.38 -0.55 8.43 7.36 1znmA21 GLY 28 HA2 -0.08 -0.03 0.35 -0.51 4.01 3.74 1znmA21 GLY 28 HA3 -0.05 -0.00 0.29 -0.51 4.01 3.74