============================================================================= 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 19.499 -0.235 -7.839 -99.200 -91.000 PHE 5 1.000 19.129 -4.903 7.983 -99.200 -91.000 PHE 11 1.000 19.515 1.291 -0.448 -99.200 -91.000 PHE 15 1.000 31.017 2.741 -6.574 -99.200 -91.000 HIS 20 0.900 21.889 1.948 2.917 -99.200 -91.000 HIS 24 0.900 21.028 -1.925 6.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA11 PHE 2 H 0.06 0.75 -0.45 -0.55 8.34 8.14 1znmA11 PHE 2 HA 0.08 -0.00 0.05 -0.75 4.62 3.99 1znmA11 PHE 2 HB2 0.38 -0.10 -0.07 -0.04 3.15 3.32 1znmA11 PHE 2 HB3 0.23 0.06 0.05 -0.04 3.06 3.36 1znmA11 PHE 2 HD2 0.08 0.03 -0.20 -0.04 7.28 7.14 1znmA11 PHE 2 HE2 0.04 -0.07 -0.14 -0.04 7.38 7.17 1znmA11 PHE 2 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1znmA11 GLN 3 H 0.46 0.20 0.05 -0.55 8.47 8.64 1znmA11 GLN 3 HA -0.45 -0.08 0.55 -0.75 4.36 3.63 1znmA11 GLN 3 HB2 -0.04 0.26 -0.03 -0.04 2.15 2.30 1znmA11 GLN 3 HB3 -0.01 -0.08 -0.20 -0.04 2.02 1.68 1znmA11 GLN 3 HG2 -0.15 0.14 -0.23 -0.04 2.40 2.12 1znmA11 GLN 3 HG3 -0.18 0.02 0.15 -0.04 2.39 2.33 1znmA11 GLN 3 HE21 -0.06 0.02 0.05 -0.04 6.97 6.94 1znmA11 GLN 3 HE22 -0.03 -0.04 0.00 -0.04 7.69 7.59 1znmA11 CYS 4 H -0.74 0.55 0.20 -0.55 8.50 7.96 1znmA11 CYS 4 HA -0.24 0.06 0.70 -0.75 4.58 4.35 1znmA11 CYS 4 HB2 -0.77 -0.06 -0.15 -0.04 2.97 1.94 1znmA11 CYS 4 HB3 -0.26 0.27 -0.14 -0.04 2.97 2.81 1znmA11 THR 5 H 0.23 0.09 0.10 -0.55 8.28 8.15 1znmA11 THR 5 HA 0.02 0.21 0.66 -0.75 4.39 4.53 1znmA11 THR 5 HB 0.06 0.00 0.18 -0.04 4.32 4.52 1znmA11 THR 5 HG23 0.00 0.03 -0.14 -0.04 1.22 1.07 1znmA11 PHE 6 H 0.19 0.05 0.03 -0.55 8.34 8.06 1znmA11 PHE 6 HA -0.05 0.32 0.78 -0.75 4.62 4.91 1znmA11 PHE 6 HB2 0.05 0.06 -0.07 -0.04 3.15 3.15 1znmA11 PHE 6 HB3 -0.36 -0.11 0.13 -0.04 3.06 2.69 1znmA11 PHE 6 HD2 -0.54 -0.04 0.05 -0.04 7.28 6.71 1znmA11 PHE 6 HE2 -0.04 0.03 0.03 -0.04 7.38 7.36 1znmA11 PHE 6 HZ 0.00 0.04 0.05 -0.04 7.32 7.38 1znmA11 CYS 8 HA -0.04 -0.01 0.01 -0.75 4.58 3.78 1znmA11 CYS 8 HB2 0.00 0.02 -0.06 -0.04 2.97 2.89 1znmA11 CYS 8 HB3 -0.02 0.00 0.06 -0.04 2.97 2.97 1znmA11 CYS 9 H 0.03 0.24 -0.03 -0.55 8.50 8.19 1znmA11 CYS 9 HA 0.12 0.02 0.36 -0.75 4.58 4.33 1znmA11 CYS 9 HB2 0.23 0.02 0.09 -0.04 2.97 3.26 1znmA11 CYS 9 HB3 0.17 0.06 0.18 -0.04 2.97 3.34 1znmA11 GLY 10 H 0.11 0.31 0.03 -0.55 8.43 8.33 1znmA11 GLY 10 HA2 0.03 -0.18 0.10 -0.51 4.01 3.45 1znmA11 GLY 10 HA3 0.00 0.09 0.20 -0.51 4.01 3.80 1znmA11 LYS 11 H 0.19 -0.13 -0.30 -0.55 8.42 7.63 1znmA11 LYS 11 HA 0.01 0.19 0.43 -0.75 4.32 4.20 1znmA11 LYS 11 HB2 0.35 -0.08 0.01 -0.04 1.87 2.11 1znmA11 LYS 11 HB3 -0.09 0.01 -0.06 -0.04 1.79 1.61 1znmA11 LYS 11 HG2 0.26 -0.01 0.03 -0.04 1.46 1.70 1znmA11 LYS 11 HG3 0.09 -0.02 0.12 -0.04 1.46 1.61 1znmA11 LYS 11 HD2 0.11 0.11 -0.00 -0.04 1.69 1.88 1znmA11 LYS 11 HD3 0.25 -0.07 -0.05 -0.04 1.68 1.77 1znmA11 LYS 11 HE2 0.20 -0.03 0.00 -0.04 2.99 3.12 1znmA11 LYS 11 HE3 0.16 -0.02 0.02 -0.04 2.99 3.10 1znmA11 ARG 12 H -0.04 0.16 0.14 -0.55 8.46 8.17 1znmA11 ARG 12 HA -0.31 0.10 0.91 -0.75 4.34 4.28 1znmA11 ARG 12 HB2 -0.05 0.08 0.04 -0.04 1.90 1.92 1znmA11 ARG 12 HB3 -0.06 0.05 0.01 -0.04 1.80 1.76 1znmA11 ARG 12 HG2 0.02 -0.08 0.21 -0.04 1.67 1.78 1znmA11 ARG 12 HG3 0.02 0.01 -0.13 -0.04 1.67 1.53 1znmA11 ARG 12 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 1znmA11 ARG 12 HD3 0.01 0.00 0.05 -0.04 3.22 3.24 1znmA11 PHE 13 H -0.20 0.17 -0.21 -0.55 8.34 7.54 1znmA11 PHE 13 HA -0.01 0.18 0.64 -0.75 4.62 4.67 1znmA11 PHE 13 HB2 0.18 -0.19 -0.19 -0.04 3.15 2.92 1znmA11 PHE 13 HB3 0.19 0.00 -0.13 -0.04 3.06 3.08 1znmA11 PHE 13 HD2 -0.05 0.06 -0.47 -0.04 7.28 6.77 1znmA11 PHE 13 HE2 -0.90 0.01 -0.13 -0.04 7.38 6.32 1znmA11 PHE 13 HZ 0.15 -0.08 -0.06 -0.04 7.32 7.29 1znmA11 SER 14 H 0.15 0.02 0.04 -0.55 8.46 8.13 1znmA11 SER 14 HA -0.03 0.25 0.88 -0.75 4.49 4.84 1znmA11 SER 14 HB2 0.02 0.09 -0.07 -0.04 3.95 3.95 1znmA11 SER 14 HB3 0.03 -0.10 0.12 -0.04 3.93 3.94 1znmA11 LEU 15 H 0.05 0.00 0.16 -0.55 8.37 8.03 1znmA11 LEU 15 HA -0.31 0.31 0.78 -0.75 4.35 4.37 1znmA11 LEU 15 HB2 -0.02 0.08 -0.20 -0.04 1.64 1.46 1znmA11 LEU 15 HB3 0.08 -0.17 0.00 -0.04 1.64 1.51 1znmA11 LEU 15 HG 0.01 -0.21 0.21 -0.04 1.64 1.61 1znmA11 LEU 15 HD13 -0.09 0.05 0.03 -0.04 0.93 0.88 1znmA11 LEU 15 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 1znmA11 ASP 16 H 0.22 0.26 0.15 -0.55 8.40 8.47 1znmA11 ASP 16 HA 0.40 0.11 0.39 -0.75 4.63 4.78 1znmA11 ASP 16 HB2 0.26 0.10 0.15 -0.04 2.71 3.18 1znmA11 ASP 16 HB3 0.16 -0.04 0.21 -0.04 2.70 3.00 1znmA11 PHE 17 H 0.23 0.14 -0.08 -0.55 8.34 8.08 1znmA11 PHE 17 HA 0.01 0.10 0.37 -0.75 4.62 4.35 1znmA11 PHE 17 HB2 0.02 0.01 0.13 -0.04 3.15 3.27 1znmA11 PHE 17 HB3 0.01 -0.02 0.06 -0.04 3.06 3.06 1znmA11 PHE 17 HD2 -0.00 -0.02 -0.05 -0.04 7.28 7.17 1znmA11 PHE 17 HE2 -0.01 0.03 -0.00 -0.04 7.38 7.36 1znmA11 PHE 17 HZ -0.01 0.04 -0.00 -0.04 7.32 7.30 1znmA11 ASN 18 H 0.20 0.03 -0.25 -0.55 8.53 7.97 1znmA11 ASN 18 HA 0.10 0.12 0.41 -0.75 4.76 4.63 1znmA11 ASN 18 HB2 0.08 -0.25 0.16 -0.04 2.88 2.84 1znmA11 ASN 18 HB3 0.06 0.06 0.10 -0.04 2.79 2.98 1znmA11 ASN 18 HD21 0.03 -0.11 0.03 -0.04 7.03 6.94 1znmA11 ASN 18 HD22 -0.05 0.09 -0.00 -0.04 7.74 7.73 1znmA11 LEU 19 H 0.14 0.28 -0.53 -0.55 8.37 7.71 1znmA11 LEU 19 HA -0.31 -0.04 0.42 -0.75 4.35 3.67 1znmA11 LEU 19 HB2 0.48 0.06 -0.06 -0.04 1.64 2.08 1znmA11 LEU 19 HB3 0.04 0.07 0.30 -0.04 1.64 2.00 1znmA11 LEU 19 HG -0.56 -0.01 -0.05 -0.04 1.64 0.97 1znmA11 LEU 19 HD13 -0.18 0.00 -0.23 -0.04 0.93 0.48 1znmA11 LEU 19 HD23 0.16 -0.02 -0.02 -0.04 0.89 0.97 1znmA11 LYS 20 H -0.03 0.62 0.11 -0.55 8.42 8.56 1znmA11 LYS 20 HA -0.13 0.05 0.48 -0.75 4.32 3.97 1znmA11 LYS 20 HB2 -0.08 0.06 0.13 -0.04 1.87 1.94 1znmA11 LYS 20 HB3 -0.09 0.03 -0.02 -0.04 1.79 1.67 1znmA11 LYS 20 HG2 -0.10 0.01 -0.02 -0.04 1.46 1.31 1znmA11 LYS 20 HG3 -0.09 -0.03 0.01 -0.04 1.46 1.31 1znmA11 LYS 20 HD2 -0.09 0.03 -0.02 -0.04 1.69 1.56 1znmA11 LYS 20 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.55 1znmA11 LYS 20 HE2 -0.09 -0.05 -0.03 -0.04 2.99 2.78 1znmA11 LYS 20 HE3 -0.13 0.01 -0.03 -0.04 2.99 2.80 1znmA11 THR 21 H 0.01 0.47 -0.13 -0.55 8.28 8.09 1znmA11 THR 21 HA -0.00 0.03 0.34 -0.75 4.39 4.00 1znmA11 THR 21 HB 0.11 0.02 0.22 -0.04 4.32 4.63 1znmA11 THR 21 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 1znmA11 HIS 22 H -0.11 0.15 -1.00 -0.55 8.41 6.90 1znmA11 HIS 22 HA -0.15 0.17 0.79 -0.75 4.63 4.69 1znmA11 HIS 22 HB2 -0.18 0.04 0.02 -0.04 3.26 3.10 1znmA11 HIS 22 HB3 -0.71 0.08 0.20 -0.04 3.20 2.73 1znmA11 HIS 22 HD2 0.10 0.04 -0.02 -0.04 6.97 7.05 1znmA11 HIS 22 HE1 0.71 -0.09 -0.06 -0.04 7.75 8.26 1znmA11 VAL 23 H -0.27 0.46 0.17 -0.55 8.24 8.04 1znmA11 VAL 23 HA -0.31 -0.07 0.35 -0.75 4.13 3.35 1znmA11 VAL 23 HB -0.03 -0.02 0.05 -0.04 2.12 2.08 1znmA11 VAL 23 HG13 -0.04 0.01 0.10 -0.04 0.97 0.99 1znmA11 VAL 23 HG23 -0.15 0.00 -0.02 -0.04 0.95 0.75 1znmA11 LYS 24 H -0.22 0.27 -0.93 -0.55 8.42 6.99 1znmA11 LYS 24 HA -0.14 -0.03 0.25 -0.75 4.32 3.65 1znmA11 LYS 24 HB2 -0.12 0.15 0.05 -0.04 1.87 1.91 1znmA11 LYS 24 HB3 -0.17 0.09 -0.10 -0.04 1.79 1.57 1znmA11 LYS 24 HG2 -0.12 -0.01 -0.35 -0.04 1.46 0.94 1znmA11 LYS 24 HG3 -0.09 -0.04 -0.03 -0.04 1.46 1.26 1znmA11 LYS 24 HD2 -0.08 0.08 -0.03 -0.04 1.69 1.62 1znmA11 LYS 24 HD3 -0.06 -0.03 -0.05 -0.04 1.68 1.50 1znmA11 LYS 24 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1znmA11 LYS 24 HE3 -0.07 -0.02 -0.05 -0.04 2.99 2.82 1znmA11 ILE 25 H -0.41 0.59 -0.32 -0.55 8.25 7.56 1znmA11 ILE 25 HA -0.15 0.08 0.47 -0.75 4.18 3.82 1znmA11 ILE 25 HB -0.46 -0.12 0.14 -0.04 1.89 1.40 1znmA11 ILE 25 HG12 -0.18 -0.02 0.06 -0.04 1.49 1.31 1znmA11 ILE 25 HG13 -0.26 -0.03 0.07 -0.04 1.21 0.95 1znmA11 ILE 25 HG23 -0.04 0.00 -0.01 -0.04 0.93 0.85 1znmA11 ILE 25 HD13 -0.61 -0.03 0.09 -0.04 0.88 0.28 1znmA11 HIS 26 H -0.91 0.11 0.03 -0.55 8.41 7.09 1znmA11 HIS 26 HA -1.04 0.01 0.34 -0.75 4.63 3.19 1znmA11 HIS 26 HB2 -0.54 0.10 0.08 -0.04 3.26 2.87 1znmA11 HIS 26 HB3 -2.45 -0.03 0.11 -0.04 3.20 0.79 1znmA11 HIS 26 HD2 0.22 -0.06 0.06 -0.04 6.97 7.15 1znmA11 HIS 26 HE1 0.09 0.03 0.00 -0.04 7.75 7.83 1znmA11 THR 27 H -0.23 0.31 -0.96 -0.55 8.28 6.85 1znmA11 THR 27 HA -0.08 0.07 0.70 -0.75 4.39 4.32 1znmA11 THR 27 HB -0.07 -0.07 0.02 -0.04 4.32 4.17 1znmA11 THR 27 HG23 -0.10 -0.00 -0.25 -0.04 1.22 0.83 1znmA11 GLY 28 H -0.13 0.29 0.01 -0.55 8.43 8.06 1znmA11 GLY 28 HA2 -0.05 0.05 0.53 -0.51 4.01 4.04 1znmA11 GLY 28 HA3 -0.07 -0.05 0.28 -0.51 4.01 3.66