============================================================================= 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 17.671 -6.710 2.832 -99.200 -91.000 PHE 5 1.000 19.853 9.678 2.466 -99.200 -91.000 PHE 11 1.000 19.849 -0.366 -0.618 -99.200 -91.000 PHE 15 1.000 29.000 -7.266 0.498 -99.200 -91.000 HIS 20 0.900 23.059 2.277 -1.448 -99.200 -91.000 HIS 24 0.900 21.997 6.762 0.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA29 PHE 2 H 0.02 1.01 -0.19 -0.55 8.34 8.62 1znmA29 PHE 2 HA 0.06 -0.02 0.09 -0.75 4.62 3.99 1znmA29 PHE 2 HB2 0.37 -0.09 0.00 -0.04 3.15 3.39 1znmA29 PHE 2 HB3 0.17 0.07 0.05 -0.04 3.06 3.30 1znmA29 PHE 2 HD2 0.07 0.03 -0.19 -0.04 7.28 7.14 1znmA29 PHE 2 HE2 0.03 -0.07 -0.15 -0.04 7.38 7.15 1znmA29 PHE 2 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1znmA29 GLN 3 H 0.45 0.22 0.09 -0.55 8.47 8.68 1znmA29 GLN 3 HA -0.49 -0.15 0.56 -0.75 4.36 3.52 1znmA29 GLN 3 HB2 -0.07 0.25 0.04 -0.04 2.15 2.33 1znmA29 GLN 3 HB3 -0.03 -0.08 -0.22 -0.04 2.02 1.65 1znmA29 GLN 3 HG2 -0.23 0.23 -0.14 -0.04 2.40 2.22 1znmA29 GLN 3 HG3 -0.17 0.01 0.13 -0.04 2.39 2.33 1znmA29 GLN 3 HE21 -0.07 0.18 0.01 -0.04 6.97 7.05 1znmA29 GLN 3 HE22 -0.03 -0.07 -0.03 -0.04 7.69 7.52 1znmA29 CYS 4 H -0.77 0.58 0.19 -0.55 8.50 7.96 1znmA29 CYS 4 HA -0.24 0.07 0.70 -0.75 4.58 4.36 1znmA29 CYS 4 HB2 -0.77 -0.07 -0.18 -0.04 2.97 1.91 1znmA29 CYS 4 HB3 -0.28 0.29 -0.17 -0.04 2.97 2.77 1znmA29 THR 5 H 0.21 0.09 0.10 -0.55 8.28 8.14 1znmA29 THR 5 HA 0.01 0.21 0.65 -0.75 4.39 4.51 1znmA29 THR 5 HB 0.04 0.01 0.16 -0.04 4.32 4.48 1znmA29 THR 5 HG23 -0.00 0.09 -0.28 -0.04 1.22 0.99 1znmA29 PHE 6 H 0.17 0.06 0.03 -0.55 8.34 8.04 1znmA29 PHE 6 HA -0.07 0.32 0.79 -0.75 4.62 4.91 1znmA29 PHE 6 HB2 0.02 0.06 -0.06 -0.04 3.15 3.13 1znmA29 PHE 6 HB3 -0.40 -0.11 0.14 -0.04 3.06 2.65 1znmA29 PHE 6 HD2 -0.53 -0.04 0.06 -0.04 7.28 6.73 1znmA29 PHE 6 HE2 -0.04 0.03 0.03 -0.04 7.38 7.36 1znmA29 PHE 6 HZ 0.00 0.04 0.05 -0.04 7.32 7.37 1znmA29 CYS 8 HA -0.04 -0.01 0.02 -0.75 4.58 3.79 1znmA29 CYS 8 HB2 -0.00 0.02 -0.06 -0.04 2.97 2.88 1znmA29 CYS 8 HB3 -0.02 0.00 0.06 -0.04 2.97 2.97 1znmA29 CYS 9 H 0.03 0.25 0.20 -0.55 8.50 8.44 1znmA29 CYS 9 HA 0.11 0.02 0.38 -0.75 4.58 4.33 1znmA29 CYS 9 HB2 0.23 0.01 0.11 -0.04 2.97 3.29 1znmA29 CYS 9 HB3 0.17 0.10 0.24 -0.04 2.97 3.44 1znmA29 GLY 10 H 0.09 0.31 -0.00 -0.55 8.43 8.28 1znmA29 GLY 10 HA2 0.01 -0.16 0.08 -0.51 4.01 3.43 1znmA29 GLY 10 HA3 -0.01 0.09 0.19 -0.51 4.01 3.77 1znmA29 LYS 11 H 0.15 -0.13 -0.34 -0.55 8.42 7.55 1znmA29 LYS 11 HA -0.02 0.18 0.41 -0.75 4.32 4.14 1znmA29 LYS 11 HB2 0.06 -0.11 0.00 -0.04 1.87 1.79 1znmA29 LYS 11 HB3 -0.06 -0.00 0.07 -0.04 1.79 1.75 1znmA29 LYS 11 HG2 0.14 0.18 -0.01 -0.04 1.46 1.72 1znmA29 LYS 11 HG3 0.40 -0.04 -0.00 -0.04 1.46 1.78 1znmA29 LYS 11 HD2 0.15 -0.01 0.05 -0.04 1.69 1.83 1znmA29 LYS 11 HD3 0.07 0.02 0.07 -0.04 1.68 1.80 1znmA29 LYS 11 HE2 0.17 -0.02 0.01 -0.04 2.99 3.11 1znmA29 LYS 11 HE3 0.09 -0.01 0.02 -0.04 2.99 3.05 1znmA29 ARG 12 H -0.08 0.16 0.14 -0.55 8.46 8.12 1znmA29 ARG 12 HA -0.36 0.11 0.93 -0.75 4.34 4.26 1znmA29 ARG 12 HB2 -0.08 0.03 0.01 -0.04 1.90 1.82 1znmA29 ARG 12 HB3 -0.04 -0.04 0.02 -0.04 1.80 1.70 1znmA29 ARG 12 HG2 -0.09 0.08 0.01 -0.04 1.67 1.63 1znmA29 ARG 12 HG3 -0.10 0.05 0.05 -0.04 1.67 1.63 1znmA29 ARG 12 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1znmA29 ARG 12 HD3 -0.03 -0.02 -0.09 -0.04 3.22 3.04 1znmA29 PHE 13 H -0.24 0.21 -0.22 -0.55 8.34 7.53 1znmA29 PHE 13 HA -0.07 0.16 0.66 -0.75 4.62 4.61 1znmA29 PHE 13 HB2 0.15 -0.18 -0.18 -0.04 3.15 2.90 1znmA29 PHE 13 HB3 0.15 0.02 -0.19 -0.04 3.06 3.00 1znmA29 PHE 13 HD2 -0.08 0.06 -0.44 -0.04 7.28 6.78 1znmA29 PHE 13 HE2 -0.89 0.01 -0.12 -0.04 7.38 6.33 1znmA29 PHE 13 HZ 0.14 -0.09 -0.06 -0.04 7.32 7.27 1znmA29 SER 14 H 0.07 0.08 0.07 -0.55 8.46 8.13 1znmA29 SER 14 HA -0.03 0.21 0.68 -0.75 4.49 4.60 1znmA29 SER 14 HB2 -0.00 0.08 0.01 -0.04 3.95 3.99 1znmA29 SER 14 HB3 -0.01 -0.10 0.14 -0.04 3.93 3.92 1znmA29 LEU 15 H 0.01 0.01 0.09 -0.55 8.37 7.93 1znmA29 LEU 15 HA -0.31 0.29 0.60 -0.75 4.35 4.17 1znmA29 LEU 15 HB2 -0.00 0.07 -0.34 -0.04 1.64 1.33 1znmA29 LEU 15 HB3 0.10 -0.18 -0.01 -0.04 1.64 1.50 1znmA29 LEU 15 HG 0.02 -0.22 0.19 -0.04 1.64 1.59 1znmA29 LEU 15 HD13 -0.13 0.08 0.10 -0.04 0.93 0.93 1znmA29 LEU 15 HD23 0.05 0.01 0.03 -0.04 0.89 0.93 1znmA29 ASP 16 H 0.22 0.25 0.14 -0.55 8.40 8.46 1znmA29 ASP 16 HA 0.39 0.11 0.39 -0.75 4.63 4.76 1znmA29 ASP 16 HB2 0.29 0.10 0.14 -0.04 2.71 3.20 1znmA29 ASP 16 HB3 0.19 -0.04 0.19 -0.04 2.70 3.01 1znmA29 PHE 17 H 0.25 0.13 -0.11 -0.55 8.34 8.06 1znmA29 PHE 17 HA 0.01 0.11 0.37 -0.75 4.62 4.35 1znmA29 PHE 17 HB2 0.01 0.08 0.11 -0.04 3.15 3.30 1znmA29 PHE 17 HB3 0.02 -0.10 0.09 -0.04 3.06 3.03 1znmA29 PHE 17 HD2 -0.00 -0.02 0.02 -0.04 7.28 7.23 1znmA29 PHE 17 HE2 -0.00 0.04 -0.03 -0.04 7.38 7.34 1znmA29 PHE 17 HZ -0.00 0.05 -0.04 -0.04 7.32 7.29 1znmA29 ASN 18 H -0.11 0.04 -0.22 -0.55 8.53 7.70 1znmA29 ASN 18 HA -0.59 0.12 0.40 -0.75 4.76 3.93 1znmA29 ASN 18 HB2 -0.24 -0.01 0.12 -0.04 2.88 2.71 1znmA29 ASN 18 HB3 -0.08 -0.21 0.08 -0.04 2.79 2.54 1znmA29 ASN 18 HD21 -0.06 -0.05 0.05 -0.04 7.03 6.93 1znmA29 ASN 18 HD22 -0.06 0.09 0.03 -0.04 7.74 7.77 1znmA29 LEU 19 H -0.02 0.23 -0.67 -0.55 8.37 7.37 1znmA29 LEU 19 HA -0.51 -0.02 0.44 -0.75 4.35 3.50 1znmA29 LEU 19 HB2 0.42 0.08 -0.11 -0.04 1.64 2.00 1znmA29 LEU 19 HB3 0.02 0.08 0.30 -0.04 1.64 2.01 1znmA29 LEU 19 HG -0.57 -0.01 -0.06 -0.04 1.64 0.96 1znmA29 LEU 19 HD13 -0.20 -0.01 -0.24 -0.04 0.93 0.43 1znmA29 LEU 19 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1znmA29 LYS 20 H -0.07 0.65 0.13 -0.55 8.42 8.57 1znmA29 LYS 20 HA -0.14 0.07 0.53 -0.75 4.32 4.02 1znmA29 LYS 20 HB2 -0.02 0.06 0.15 -0.04 1.87 2.03 1znmA29 LYS 20 HB3 -0.03 0.04 -0.04 -0.04 1.79 1.72 1znmA29 LYS 20 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.40 1znmA29 LYS 20 HG3 -0.08 0.00 0.01 -0.04 1.46 1.35 1znmA29 LYS 20 HD2 -0.09 -0.00 -0.07 -0.04 1.69 1.49 1znmA29 LYS 20 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 1znmA29 LYS 20 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1znmA29 LYS 20 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1znmA29 THR 21 H -0.12 0.51 0.00 -0.55 8.28 8.12 1znmA29 THR 21 HA -0.07 0.04 0.33 -0.75 4.39 3.94 1znmA29 THR 21 HB -0.37 0.11 0.19 -0.04 4.32 4.22 1znmA29 THR 21 HG23 -0.18 -0.01 -0.07 -0.04 1.22 0.92 1znmA29 HIS 22 H -0.21 0.09 -1.10 -0.55 8.41 6.64 1znmA29 HIS 22 HA -0.20 0.16 0.75 -0.75 4.63 4.59 1znmA29 HIS 22 HB2 -0.25 0.04 0.03 -0.04 3.26 3.04 1znmA29 HIS 22 HB3 -0.74 0.09 0.18 -0.04 3.20 2.68 1znmA29 HIS 22 HD2 0.05 0.04 -0.02 -0.04 6.97 7.00 1znmA29 HIS 22 HE1 0.67 -0.09 -0.05 -0.04 7.75 8.23 1znmA29 VAL 23 H -0.29 0.46 0.14 -0.55 8.24 8.00 1znmA29 VAL 23 HA -0.33 -0.07 0.37 -0.75 4.13 3.35 1znmA29 VAL 23 HB -0.05 -0.02 0.06 -0.04 2.12 2.07 1znmA29 VAL 23 HG13 -0.08 0.07 0.13 -0.04 0.97 1.05 1znmA29 VAL 23 HG23 -0.16 -0.00 0.01 -0.04 0.95 0.75 1znmA29 LYS 24 H -0.24 0.31 -0.94 -0.55 8.42 7.00 1znmA29 LYS 24 HA -0.15 -0.01 0.21 -0.75 4.32 3.62 1znmA29 LYS 24 HB2 -0.17 0.15 -0.14 -0.04 1.87 1.67 1znmA29 LYS 24 HB3 -0.14 -0.04 -0.10 -0.04 1.79 1.47 1znmA29 LYS 24 HG2 -0.10 -0.07 -0.01 -0.04 1.46 1.24 1znmA29 LYS 24 HG3 -0.08 -0.05 -0.09 -0.04 1.46 1.20 1znmA29 LYS 24 HD2 -0.07 -0.00 -0.03 -0.04 1.69 1.55 1znmA29 LYS 24 HD3 -0.08 0.00 -0.00 -0.04 1.68 1.56 1znmA29 LYS 24 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1znmA29 LYS 24 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.84 1znmA29 ILE 25 H -0.47 0.56 -0.58 -0.55 8.25 7.21 1znmA29 ILE 25 HA -0.18 0.09 0.59 -0.75 4.18 3.94 1znmA29 ILE 25 HB -0.60 -0.11 0.14 -0.04 1.89 1.28 1znmA29 ILE 25 HG12 -0.21 -0.03 0.03 -0.04 1.49 1.25 1znmA29 ILE 25 HG13 -0.30 -0.03 -0.02 -0.04 1.21 0.83 1znmA29 ILE 25 HG23 -0.07 -0.00 -0.03 -0.04 0.93 0.79 1znmA29 ILE 25 HD13 -0.65 -0.04 0.08 -0.04 0.88 0.24 1znmA29 HIS 26 H -0.98 0.11 0.10 -0.55 8.41 7.10 1znmA29 HIS 26 HA -0.98 0.02 0.36 -0.75 4.63 3.28 1znmA29 HIS 26 HB2 -0.54 0.08 0.10 -0.04 3.26 2.85 1znmA29 HIS 26 HB3 -2.46 -0.02 0.13 -0.04 3.20 0.80 1znmA29 HIS 26 HD2 0.18 -0.05 0.07 -0.04 6.97 7.13 1znmA29 HIS 26 HE1 0.08 0.03 0.01 -0.04 7.75 7.82 1znmA29 THR 27 H -0.24 0.29 -0.86 -0.55 8.28 6.93 1znmA29 THR 27 HA -0.08 0.13 0.76 -0.75 4.39 4.45 1znmA29 THR 27 HB -0.10 -0.08 -0.14 -0.04 4.32 3.95 1znmA29 THR 27 HG23 -0.11 0.02 -0.22 -0.04 1.22 0.86 1znmA29 GLY 28 H -0.14 0.04 -0.34 -0.55 8.43 7.44 1znmA29 GLY 28 HA2 -0.06 -0.04 0.28 -0.51 4.01 3.67 1znmA29 GLY 28 HA3 -0.08 -0.03 0.35 -0.51 4.01 3.74