============================================================================= 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 16.390 -2.131 6.709 -99.200 -91.000 PHE 5 1.000 20.585 7.110 -6.279 -99.200 -91.000 PHE 11 1.000 20.087 -1.194 0.195 -99.200 -91.000 PHE 15 1.000 27.607 -1.558 10.789 -99.200 -91.000 HIS 20 0.900 23.616 -0.002 -1.698 -99.200 -91.000 HIS 24 0.900 22.630 4.355 -4.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA23 PHE 2 H 0.05 0.77 -0.46 -0.55 8.34 8.15 1znmA23 PHE 2 HA 0.08 -0.01 0.04 -0.75 4.62 3.98 1znmA23 PHE 2 HB2 0.37 -0.09 -0.07 -0.04 3.15 3.32 1znmA23 PHE 2 HB3 0.22 0.06 0.05 -0.04 3.06 3.35 1znmA23 PHE 2 HD2 0.08 0.03 -0.20 -0.04 7.28 7.14 1znmA23 PHE 2 HE2 0.04 -0.07 -0.13 -0.04 7.38 7.18 1znmA23 PHE 2 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 1znmA23 GLN 3 H 0.47 0.21 0.05 -0.55 8.47 8.65 1znmA23 GLN 3 HA -0.45 -0.09 0.54 -0.75 4.36 3.61 1znmA23 GLN 3 HB2 -0.05 0.23 0.09 -0.04 2.15 2.37 1znmA23 GLN 3 HB3 0.00 -0.10 -0.26 -0.04 2.02 1.63 1znmA23 GLN 3 HG2 -0.08 -0.04 -0.20 -0.04 2.40 2.04 1znmA23 GLN 3 HG3 -0.24 0.09 0.06 -0.04 2.39 2.26 1znmA23 GLN 3 HE21 -0.14 0.04 0.12 -0.04 6.97 6.95 1znmA23 GLN 3 HE22 -0.06 -0.04 0.05 -0.04 7.69 7.60 1znmA23 CYS 4 H -0.74 0.55 0.17 -0.55 8.50 7.93 1znmA23 CYS 4 HA -0.20 0.06 0.69 -0.75 4.58 4.39 1znmA23 CYS 4 HB2 -0.80 -0.07 -0.17 -0.04 2.97 1.89 1znmA23 CYS 4 HB3 -0.27 0.30 -0.17 -0.04 2.97 2.78 1znmA23 THR 5 H 0.22 0.10 0.10 -0.55 8.28 8.15 1znmA23 THR 5 HA 0.02 0.21 0.65 -0.75 4.39 4.51 1znmA23 THR 5 HB 0.03 0.09 -0.28 -0.04 4.32 4.11 1znmA23 THR 5 HG23 0.13 -0.01 -0.05 -0.04 1.22 1.25 1znmA23 PHE 6 H 0.18 0.06 0.03 -0.55 8.34 8.05 1znmA23 PHE 6 HA -0.06 0.32 0.78 -0.75 4.62 4.91 1znmA23 PHE 6 HB2 0.03 0.06 -0.07 -0.04 3.15 3.13 1znmA23 PHE 6 HB3 -0.39 -0.11 0.14 -0.04 3.06 2.66 1znmA23 PHE 6 HD2 -0.50 -0.04 0.05 -0.04 7.28 6.75 1znmA23 PHE 6 HE2 -0.05 0.03 0.03 -0.04 7.38 7.35 1znmA23 PHE 6 HZ -0.01 0.04 0.04 -0.04 7.32 7.36 1znmA23 CYS 8 HA -0.04 -0.01 0.02 -0.75 4.58 3.79 1znmA23 CYS 8 HB2 0.00 0.02 -0.06 -0.04 2.97 2.89 1znmA23 CYS 8 HB3 -0.02 0.00 0.06 -0.04 2.97 2.97 1znmA23 CYS 9 H 0.03 0.26 0.27 -0.55 8.50 8.52 1znmA23 CYS 9 HA 0.11 0.02 0.38 -0.75 4.58 4.33 1znmA23 CYS 9 HB2 0.22 0.02 0.12 -0.04 2.97 3.28 1znmA23 CYS 9 HB3 0.17 0.10 0.25 -0.04 2.97 3.45 1znmA23 GLY 10 H 0.10 0.30 -0.01 -0.55 8.43 8.27 1znmA23 GLY 10 HA2 0.02 -0.16 0.09 -0.51 4.01 3.45 1znmA23 GLY 10 HA3 -0.00 0.09 0.19 -0.51 4.01 3.78 1znmA23 LYS 11 H 0.17 -0.12 -0.30 -0.55 8.42 7.61 1znmA23 LYS 11 HA 0.00 0.18 0.40 -0.75 4.32 4.15 1znmA23 LYS 11 HB2 0.36 -0.04 0.01 -0.04 1.87 2.17 1znmA23 LYS 11 HB3 -0.28 -0.03 -0.08 -0.04 1.79 1.36 1znmA23 LYS 11 HG2 0.14 0.03 0.06 -0.04 1.46 1.65 1znmA23 LYS 11 HG3 0.07 0.03 0.15 -0.04 1.46 1.67 1znmA23 LYS 11 HD2 0.29 0.01 -0.00 -0.04 1.69 1.94 1znmA23 LYS 11 HD3 0.33 -0.01 0.01 -0.04 1.68 1.97 1znmA23 LYS 11 HE2 0.12 -0.01 0.02 -0.04 2.99 3.07 1znmA23 LYS 11 HE3 0.10 -0.02 0.04 -0.04 2.99 3.07 1znmA23 ARG 12 H -0.06 0.16 0.14 -0.55 8.46 8.15 1znmA23 ARG 12 HA -0.34 0.11 0.92 -0.75 4.34 4.28 1znmA23 ARG 12 HB2 -0.05 -0.01 0.07 -0.04 1.90 1.87 1znmA23 ARG 12 HB3 -0.02 -0.00 -0.04 -0.04 1.80 1.70 1znmA23 ARG 12 HG2 -0.05 0.04 0.02 -0.04 1.67 1.64 1znmA23 ARG 12 HG3 -0.12 0.04 0.10 -0.04 1.67 1.64 1znmA23 ARG 12 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1znmA23 ARG 12 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.13 1znmA23 PHE 13 H -0.21 0.19 -0.20 -0.55 8.34 7.57 1znmA23 PHE 13 HA -0.01 0.19 0.68 -0.75 4.62 4.72 1znmA23 PHE 13 HB2 0.18 -0.19 -0.20 -0.04 3.15 2.90 1znmA23 PHE 13 HB3 0.19 -0.00 -0.14 -0.04 3.06 3.07 1znmA23 PHE 13 HD2 -0.05 0.08 -0.49 -0.04 7.28 6.78 1znmA23 PHE 13 HE2 -0.92 0.02 -0.13 -0.04 7.38 6.30 1znmA23 PHE 13 HZ 0.13 -0.07 -0.07 -0.04 7.32 7.26 1znmA23 SER 14 H 0.16 0.01 0.06 -0.55 8.46 8.13 1znmA23 SER 14 HA -0.02 0.25 0.88 -0.75 4.49 4.84 1znmA23 SER 14 HB2 0.03 -0.10 0.07 -0.04 3.95 3.91 1znmA23 SER 14 HB3 -0.00 0.05 0.03 -0.04 3.93 3.97 1znmA23 LEU 15 H 0.06 -0.00 0.16 -0.55 8.37 8.04 1znmA23 LEU 15 HA -0.31 0.29 0.72 -0.75 4.35 4.30 1znmA23 LEU 15 HB2 -0.04 0.20 -0.19 -0.04 1.64 1.57 1znmA23 LEU 15 HB3 0.07 -0.12 0.00 -0.04 1.64 1.55 1znmA23 LEU 15 HG 0.11 -0.25 0.10 -0.04 1.64 1.56 1znmA23 LEU 15 HD13 -0.05 0.07 0.15 -0.04 0.93 1.06 1znmA23 LEU 15 HD23 0.01 0.04 0.03 -0.04 0.89 0.92 1znmA23 ASP 16 H 0.22 0.26 0.14 -0.55 8.40 8.48 1znmA23 ASP 16 HA 0.41 0.10 0.39 -0.75 4.63 4.78 1znmA23 ASP 16 HB2 0.29 0.10 0.15 -0.04 2.71 3.21 1znmA23 ASP 16 HB3 0.20 -0.03 0.21 -0.04 2.70 3.03 1znmA23 PHE 17 H 0.28 0.13 -0.09 -0.55 8.34 8.10 1znmA23 PHE 17 HA 0.01 0.10 0.37 -0.75 4.62 4.34 1znmA23 PHE 17 HB2 0.02 0.01 0.13 -0.04 3.15 3.26 1znmA23 PHE 17 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 1znmA23 PHE 17 HD2 0.00 -0.02 -0.02 -0.04 7.28 7.21 1znmA23 PHE 17 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.36 1znmA23 PHE 17 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 1znmA23 ASN 18 H 0.19 0.04 -0.23 -0.55 8.53 7.98 1znmA23 ASN 18 HA -0.04 0.11 0.40 -0.75 4.76 4.48 1znmA23 ASN 18 HB2 0.10 -0.10 0.15 -0.04 2.88 2.99 1znmA23 ASN 18 HB3 0.07 -0.10 0.06 -0.04 2.79 2.78 1znmA23 ASN 18 HD21 0.08 0.01 0.05 -0.04 7.03 7.13 1znmA23 ASN 18 HD22 0.07 0.06 0.01 -0.04 7.74 7.84 1znmA23 LEU 19 H 0.08 0.29 -0.57 -0.55 8.37 7.62 1znmA23 LEU 19 HA -0.38 -0.03 0.42 -0.75 4.35 3.60 1znmA23 LEU 19 HB2 0.46 0.05 -0.08 -0.04 1.64 2.03 1znmA23 LEU 19 HB3 0.02 0.07 0.30 -0.04 1.64 1.98 1znmA23 LEU 19 HG -0.57 -0.01 -0.06 -0.04 1.64 0.96 1znmA23 LEU 19 HD13 -0.20 -0.00 -0.22 -0.04 0.93 0.46 1znmA23 LEU 19 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.93 1znmA23 LYS 20 H -0.10 0.63 0.13 -0.55 8.42 8.52 1znmA23 LYS 20 HA -0.18 0.04 0.48 -0.75 4.32 3.91 1znmA23 LYS 20 HB2 -0.15 0.06 0.07 -0.04 1.87 1.80 1znmA23 LYS 20 HB3 -0.12 0.02 0.04 -0.04 1.79 1.68 1znmA23 LYS 20 HG2 -0.10 -0.07 -0.03 -0.04 1.46 1.22 1znmA23 LYS 20 HG3 -0.05 0.05 0.04 -0.04 1.46 1.46 1znmA23 LYS 20 HD2 -0.07 0.03 -0.02 -0.04 1.69 1.59 1znmA23 LYS 20 HD3 -0.06 0.00 -0.02 -0.04 1.68 1.55 1znmA23 LYS 20 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.85 1znmA23 LYS 20 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1znmA23 THR 21 H -0.22 0.49 -0.12 -0.55 8.28 7.89 1znmA23 THR 21 HA -0.22 0.03 0.34 -0.75 4.39 3.78 1znmA23 THR 21 HB -0.20 0.04 0.21 -0.04 4.32 4.33 1znmA23 THR 21 HG23 -0.11 -0.01 -0.07 -0.04 1.22 1.00 1znmA23 HIS 22 H -0.21 0.13 -1.06 -0.55 8.41 6.72 1znmA23 HIS 22 HA -0.19 0.18 0.82 -0.75 4.63 4.68 1znmA23 HIS 22 HB2 -0.20 0.04 0.01 -0.04 3.26 3.07 1znmA23 HIS 22 HB3 -0.76 0.08 0.19 -0.04 3.20 2.67 1znmA23 HIS 22 HD2 0.10 0.04 -0.01 -0.04 6.97 7.05 1znmA23 HIS 22 HE1 0.68 -0.09 -0.05 -0.04 7.75 8.25 1znmA23 VAL 23 H -0.31 0.45 0.17 -0.55 8.24 8.00 1znmA23 VAL 23 HA -0.34 -0.06 0.35 -0.75 4.13 3.32 1znmA23 VAL 23 HB -0.05 -0.01 0.04 -0.04 2.12 2.06 1znmA23 VAL 23 HG13 -0.06 0.01 0.09 -0.04 0.97 0.97 1znmA23 VAL 23 HG23 -0.18 -0.03 -0.02 -0.04 0.95 0.68 1znmA23 LYS 24 H -0.27 0.26 -0.92 -0.55 8.42 6.95 1znmA23 LYS 24 HA -0.17 -0.03 0.25 -0.75 4.32 3.61 1znmA23 LYS 24 HB2 -0.21 0.30 -0.04 -0.04 1.87 1.89 1znmA23 LYS 24 HB3 -0.19 -0.00 -0.10 -0.04 1.79 1.45 1znmA23 LYS 24 HG2 -0.12 -0.03 -0.04 -0.04 1.46 1.23 1znmA23 LYS 24 HG3 -0.13 -0.06 0.00 -0.04 1.46 1.23 1znmA23 LYS 24 HD2 -0.15 -0.07 -0.13 -0.04 1.69 1.30 1znmA23 LYS 24 HD3 -0.16 0.05 -0.04 -0.04 1.68 1.49 1znmA23 LYS 24 HE2 -0.10 0.01 -0.04 -0.04 2.99 2.82 1znmA23 LYS 24 HE3 -0.09 -0.03 -0.04 -0.04 2.99 2.79 1znmA23 ILE 25 H -0.44 0.55 -0.33 -0.55 8.25 7.48 1znmA23 ILE 25 HA -0.17 0.11 0.48 -0.75 4.18 3.84 1znmA23 ILE 25 HB -0.48 -0.13 0.14 -0.04 1.89 1.38 1znmA23 ILE 25 HG12 -0.20 -0.02 0.05 -0.04 1.49 1.28 1znmA23 ILE 25 HG13 -0.28 -0.05 0.06 -0.04 1.21 0.90 1znmA23 ILE 25 HG23 -0.05 0.01 0.00 -0.04 0.93 0.85 1znmA23 ILE 25 HD13 -0.63 -0.03 0.09 -0.04 0.88 0.27 1znmA23 HIS 26 H -0.93 0.09 0.04 -0.55 8.41 7.06 1znmA23 HIS 26 HA -1.09 0.01 0.35 -0.75 4.63 3.15 1znmA23 HIS 26 HB2 -0.51 0.08 0.08 -0.04 3.26 2.87 1znmA23 HIS 26 HB3 -2.23 -0.04 0.11 -0.04 3.20 1.00 1znmA23 HIS 26 HD2 0.20 -0.07 0.06 -0.04 6.97 7.12 1znmA23 HIS 26 HE1 0.06 0.03 0.01 -0.04 7.75 7.80 1znmA23 THR 27 H -0.24 0.31 -0.95 -0.55 8.28 6.85 1znmA23 THR 27 HA -0.08 0.06 0.70 -0.75 4.39 4.32 1znmA23 THR 27 HB -0.07 -0.08 0.02 -0.04 4.32 4.14 1znmA23 THR 27 HG23 -0.09 -0.07 -0.21 -0.04 1.22 0.81 1znmA23 GLY 28 H -0.15 0.29 -0.02 -0.55 8.43 8.01 1znmA23 GLY 28 HA2 -0.06 0.07 0.60 -0.51 4.01 4.11 1znmA23 GLY 28 HA3 -0.08 -0.04 0.27 -0.51 4.01 3.65