============================================================================= 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 16.132 -5.033 4.414 -99.200 -91.000 PHE 5 1.000 20.947 4.927 -7.998 -99.200 -91.000 PHE 11 1.000 21.485 -1.831 0.077 -99.200 -91.000 PHE 15 1.000 21.261 2.383 12.303 -99.200 -91.000 HIS 20 0.900 24.152 1.389 -0.304 -99.200 -91.000 HIS 24 0.900 22.603 4.143 -4.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA6 PHE 2 H 0.04 0.99 -0.20 -0.55 8.34 8.62 1znmA6 PHE 2 HA 0.07 -0.03 0.10 -0.75 4.62 4.01 1znmA6 PHE 2 HB2 0.38 -0.10 0.00 -0.04 3.15 3.39 1znmA6 PHE 2 HB3 0.18 0.07 0.05 -0.04 3.06 3.31 1znmA6 PHE 2 HD2 0.08 0.02 -0.19 -0.04 7.28 7.16 1znmA6 PHE 2 HE2 0.04 -0.08 -0.14 -0.04 7.38 7.16 1znmA6 PHE 2 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.29 1znmA6 GLN 3 H 0.47 0.21 0.09 -0.55 8.47 8.70 1znmA6 GLN 3 HA -0.48 -0.17 0.57 -0.75 4.36 3.53 1znmA6 GLN 3 HB2 -0.05 0.26 -0.07 -0.04 2.15 2.25 1znmA6 GLN 3 HB3 -0.03 -0.06 -0.17 -0.04 2.02 1.72 1znmA6 GLN 3 HG2 -0.15 0.21 -0.07 -0.04 2.40 2.35 1znmA6 GLN 3 HG3 -0.22 -0.02 0.21 -0.04 2.39 2.32 1znmA6 GLN 3 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.88 1znmA6 GLN 3 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 1znmA6 CYS 4 H -0.76 0.56 0.21 -0.55 8.50 7.95 1znmA6 CYS 4 HA -0.22 0.08 0.69 -0.75 4.58 4.38 1znmA6 CYS 4 HB2 -0.78 -0.06 -0.16 -0.04 2.97 1.92 1znmA6 CYS 4 HB3 -0.25 0.25 -0.18 -0.04 2.97 2.75 1znmA6 THR 5 H 0.22 0.05 0.13 -0.55 8.28 8.13 1znmA6 THR 5 HA 0.02 0.16 0.49 -0.75 4.39 4.30 1znmA6 THR 5 HB 0.03 0.14 -0.39 -0.04 4.32 4.06 1znmA6 THR 5 HG23 0.13 -0.00 -0.11 -0.04 1.22 1.20 1znmA6 PHE 6 H 0.18 0.02 0.12 -0.55 8.34 8.11 1znmA6 PHE 6 HA -0.06 0.32 0.79 -0.75 4.62 4.92 1znmA6 PHE 6 HB2 0.01 0.07 -0.06 -0.04 3.15 3.14 1znmA6 PHE 6 HB3 -0.40 -0.11 0.16 -0.04 3.06 2.66 1znmA6 PHE 6 HD2 -0.45 -0.05 0.06 -0.04 7.28 6.80 1znmA6 PHE 6 HE2 -0.04 0.03 0.03 -0.04 7.38 7.36 1znmA6 PHE 6 HZ 0.00 0.05 0.05 -0.04 7.32 7.38 1znmA6 CYS 8 HA -0.03 -0.01 0.03 -0.75 4.58 3.81 1znmA6 CYS 8 HB2 0.01 0.02 -0.06 -0.04 2.97 2.90 1znmA6 CYS 8 HB3 -0.02 0.00 0.06 -0.04 2.97 2.97 1znmA6 CYS 9 H 0.05 0.27 0.50 -0.55 8.50 8.77 1znmA6 CYS 9 HA 0.12 0.02 0.39 -0.75 4.58 4.36 1znmA6 CYS 9 HB2 0.24 0.02 0.13 -0.04 2.97 3.32 1znmA6 CYS 9 HB3 0.18 0.12 0.30 -0.04 2.97 3.54 1znmA6 GLY 10 H 0.11 0.31 0.02 -0.55 8.43 8.32 1znmA6 GLY 10 HA2 0.03 -0.20 0.08 -0.51 4.01 3.41 1znmA6 GLY 10 HA3 0.01 0.10 0.16 -0.51 4.01 3.76 1znmA6 LYS 11 H 0.18 -0.12 -0.31 -0.55 8.42 7.61 1znmA6 LYS 11 HA 0.01 0.19 0.42 -0.75 4.32 4.18 1znmA6 LYS 11 HB2 0.25 -0.10 0.01 -0.04 1.87 1.99 1znmA6 LYS 11 HB3 -0.04 0.02 0.01 -0.04 1.79 1.74 1znmA6 LYS 11 HG2 0.14 0.16 0.00 -0.04 1.46 1.72 1znmA6 LYS 11 HG3 0.36 -0.02 0.01 -0.04 1.46 1.76 1znmA6 LYS 11 HD2 0.18 -0.00 0.04 -0.04 1.69 1.87 1znmA6 LYS 11 HD3 0.07 -0.14 0.13 -0.04 1.68 1.70 1znmA6 LYS 11 HE2 0.06 0.06 0.04 -0.04 2.99 3.11 1znmA6 LYS 11 HE3 0.10 0.00 0.02 -0.04 2.99 3.08 1znmA6 ARG 12 H -0.05 0.16 0.14 -0.55 8.46 8.15 1znmA6 ARG 12 HA -0.34 0.10 0.91 -0.75 4.34 4.26 1znmA6 ARG 12 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.90 1znmA6 ARG 12 HB3 -0.03 0.01 -0.09 -0.04 1.80 1.65 1znmA6 ARG 12 HG2 -0.09 0.06 0.07 -0.04 1.67 1.67 1znmA6 ARG 12 HG3 -0.10 0.09 -0.09 -0.04 1.67 1.53 1znmA6 ARG 12 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1znmA6 ARG 12 HD3 -0.04 0.02 0.00 -0.04 3.22 3.16 1znmA6 PHE 13 H -0.21 0.21 -0.22 -0.55 8.34 7.57 1znmA6 PHE 13 HA -0.02 0.16 0.66 -0.75 4.62 4.66 1znmA6 PHE 13 HB2 0.17 -0.17 -0.19 -0.04 3.15 2.92 1znmA6 PHE 13 HB3 0.19 0.02 -0.20 -0.04 3.06 3.03 1znmA6 PHE 13 HD2 -0.05 0.06 -0.45 -0.04 7.28 6.80 1znmA6 PHE 13 HE2 -0.90 0.01 -0.13 -0.04 7.38 6.32 1znmA6 PHE 13 HZ 0.14 -0.09 -0.06 -0.04 7.32 7.28 1znmA6 SER 14 H 0.14 0.08 0.05 -0.55 8.46 8.18 1znmA6 SER 14 HA -0.01 0.21 0.66 -0.75 4.49 4.59 1znmA6 SER 14 HB2 -0.01 0.03 0.01 -0.04 3.95 3.93 1znmA6 SER 14 HB3 0.02 0.08 0.02 -0.04 3.93 4.00 1znmA6 LEU 15 H 0.07 0.00 0.10 -0.55 8.37 7.99 1znmA6 LEU 15 HA -0.29 0.31 0.67 -0.75 4.35 4.28 1znmA6 LEU 15 HB2 -0.01 0.07 -0.26 -0.04 1.64 1.40 1znmA6 LEU 15 HB3 0.10 -0.17 0.00 -0.04 1.64 1.52 1znmA6 LEU 15 HG 0.02 -0.22 0.19 -0.04 1.64 1.59 1znmA6 LEU 15 HD13 -0.14 0.06 0.08 -0.04 0.93 0.89 1znmA6 LEU 15 HD23 0.04 0.01 0.02 -0.04 0.89 0.93 1znmA6 ASP 16 H 0.23 0.25 0.14 -0.55 8.40 8.47 1znmA6 ASP 16 HA 0.39 0.11 0.38 -0.75 4.63 4.76 1znmA6 ASP 16 HB2 0.27 0.10 0.14 -0.04 2.71 3.18 1znmA6 ASP 16 HB3 0.15 -0.04 0.19 -0.04 2.70 2.97 1znmA6 PHE 17 H 0.23 0.13 -0.12 -0.55 8.34 8.03 1znmA6 PHE 17 HA 0.01 0.10 0.37 -0.75 4.62 4.35 1znmA6 PHE 17 HB2 0.02 0.01 0.13 -0.04 3.15 3.27 1znmA6 PHE 17 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 1znmA6 PHE 17 HD2 -0.00 -0.03 0.03 -0.04 7.28 7.24 1znmA6 PHE 17 HE2 -0.01 0.03 -0.00 -0.04 7.38 7.36 1znmA6 PHE 17 HZ -0.01 0.04 -0.00 -0.04 7.32 7.31 1znmA6 ASN 18 H 0.19 0.04 -0.21 -0.55 8.53 8.00 1znmA6 ASN 18 HA 0.05 0.12 0.41 -0.75 4.76 4.57 1znmA6 ASN 18 HB2 0.05 -0.08 0.15 -0.04 2.88 2.96 1znmA6 ASN 18 HB3 0.08 -0.14 0.06 -0.04 2.79 2.75 1znmA6 ASN 18 HD21 0.05 -0.01 0.10 -0.04 7.03 7.13 1znmA6 ASN 18 HD22 0.04 0.07 0.02 -0.04 7.74 7.83 1znmA6 LEU 19 H 0.14 0.24 -0.64 -0.55 8.37 7.56 1znmA6 LEU 19 HA -0.38 -0.02 0.42 -0.75 4.35 3.62 1znmA6 LEU 19 HB2 0.48 0.08 -0.14 -0.04 1.64 2.01 1znmA6 LEU 19 HB3 0.06 0.08 0.29 -0.04 1.64 2.04 1znmA6 LEU 19 HG -0.54 -0.01 -0.07 -0.04 1.64 0.98 1znmA6 LEU 19 HD13 -0.19 -0.01 -0.24 -0.04 0.93 0.45 1znmA6 LEU 19 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 1znmA6 LYS 20 H -0.01 0.65 0.12 -0.55 8.42 8.63 1znmA6 LYS 20 HA -0.12 0.07 0.54 -0.75 4.32 4.06 1znmA6 LYS 20 HB2 -0.04 0.04 0.14 -0.04 1.87 1.97 1znmA6 LYS 20 HB3 -0.04 0.04 -0.03 -0.04 1.79 1.73 1znmA6 LYS 20 HG2 -0.07 0.02 -0.01 -0.04 1.46 1.36 1znmA6 LYS 20 HG3 -0.08 -0.01 -0.01 -0.04 1.46 1.32 1znmA6 LYS 20 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.54 1znmA6 LYS 20 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.56 1znmA6 LYS 20 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 1znmA6 LYS 20 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.85 1znmA6 THR 21 H 0.05 0.51 -0.01 -0.55 8.28 8.28 1znmA6 THR 21 HA 0.01 0.03 0.34 -0.75 4.39 4.01 1znmA6 THR 21 HB 0.09 0.11 0.21 -0.04 4.32 4.68 1znmA6 THR 21 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 1znmA6 HIS 22 H -0.10 0.08 -1.11 -0.55 8.41 6.74 1znmA6 HIS 22 HA -0.14 0.16 0.77 -0.75 4.63 4.66 1znmA6 HIS 22 HB2 -0.15 0.03 0.02 -0.04 3.26 3.12 1znmA6 HIS 22 HB3 -0.66 0.09 0.18 -0.04 3.20 2.76 1znmA6 HIS 22 HD2 0.11 0.03 -0.02 -0.04 6.97 7.05 1znmA6 HIS 22 HE1 0.70 -0.09 -0.05 -0.04 7.75 8.26 1znmA6 VAL 23 H -0.26 0.45 0.14 -0.55 8.24 8.02 1znmA6 VAL 23 HA -0.32 -0.07 0.36 -0.75 4.13 3.36 1znmA6 VAL 23 HB -0.04 -0.02 0.05 -0.04 2.12 2.08 1znmA6 VAL 23 HG13 -0.07 0.07 0.12 -0.04 0.97 1.04 1znmA6 VAL 23 HG23 -0.15 0.00 0.02 -0.04 0.95 0.78 1znmA6 LYS 24 H -0.21 0.29 -0.92 -0.55 8.42 7.03 1znmA6 LYS 24 HA -0.13 -0.03 0.24 -0.75 4.32 3.65 1znmA6 LYS 24 HB2 -0.10 -0.09 -0.01 -0.04 1.87 1.63 1znmA6 LYS 24 HB3 -0.11 0.29 0.04 -0.04 1.79 1.97 1znmA6 LYS 24 HG2 -0.12 0.18 -0.09 -0.04 1.46 1.39 1znmA6 LYS 24 HG3 -0.25 0.08 -0.09 -0.04 1.46 1.16 1znmA6 LYS 24 HD2 -0.13 -0.01 -0.06 -0.04 1.69 1.44 1znmA6 LYS 24 HD3 -0.14 -0.02 -0.65 -0.04 1.68 0.83 1znmA6 LYS 24 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.84 1znmA6 LYS 24 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1znmA6 ILE 25 H -0.41 0.58 -0.38 -0.55 8.25 7.48 1znmA6 ILE 25 HA -0.15 0.21 0.49 -0.75 4.18 3.98 1znmA6 ILE 25 HB -0.50 -0.15 0.15 -0.04 1.89 1.34 1znmA6 ILE 25 HG12 -0.18 -0.03 0.05 -0.04 1.49 1.29 1znmA6 ILE 25 HG13 -0.26 -0.06 0.06 -0.04 1.21 0.91 1znmA6 ILE 25 HG23 -0.04 0.02 -0.01 -0.04 0.93 0.86 1znmA6 ILE 25 HD13 -0.62 -0.04 0.09 -0.04 0.88 0.27 1znmA6 HIS 26 H -0.92 0.08 0.05 -0.55 8.41 7.07 1znmA6 HIS 26 HA -0.93 0.01 0.35 -0.75 4.63 3.30 1znmA6 HIS 26 HB2 -0.49 0.08 0.09 -0.04 3.26 2.90 1znmA6 HIS 26 HB3 -2.10 -0.04 0.12 -0.04 3.20 1.13 1znmA6 HIS 26 HD2 0.19 -0.05 0.07 -0.04 6.97 7.13 1znmA6 HIS 26 HE1 0.07 0.03 0.02 -0.04 7.75 7.82 1znmA6 THR 27 H -0.21 0.27 -0.96 -0.55 8.28 6.84 1znmA6 THR 27 HA -0.07 0.06 0.70 -0.75 4.39 4.32 1znmA6 THR 27 HB -0.07 -0.05 -0.06 -0.04 4.32 4.10 1znmA6 THR 27 HG23 -0.05 -0.04 -0.09 -0.04 1.22 1.00 1znmA6 GLY 28 H -0.12 0.27 -0.03 -0.55 8.43 8.00 1znmA6 GLY 28 HA2 -0.04 0.00 0.25 -0.51 4.01 3.71 1znmA6 GLY 28 HA3 -0.05 -0.04 0.27 -0.51 4.01 3.69