============================================================================= 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 18.326 -4.311 -5.888 -99.200 -91.000 PHE 5 1.000 21.177 -0.688 10.030 -99.200 -91.000 PHE 11 1.000 19.346 0.565 -0.234 -99.200 -91.000 PHE 15 1.000 28.545 1.298 -8.054 -99.200 -91.000 HIS 20 0.900 22.165 2.920 1.877 -99.200 -91.000 HIS 24 0.900 22.358 1.124 6.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA15 PHE 2 H 0.04 1.00 -0.19 -0.55 8.34 8.63 1znmA15 PHE 2 HA 0.07 -0.02 0.09 -0.75 4.62 4.01 1znmA15 PHE 2 HB2 0.39 -0.10 0.00 -0.04 3.15 3.41 1znmA15 PHE 2 HB3 0.18 0.07 0.05 -0.04 3.06 3.32 1znmA15 PHE 2 HD2 0.08 0.03 -0.18 -0.04 7.28 7.17 1znmA15 PHE 2 HE2 0.04 -0.07 -0.15 -0.04 7.38 7.15 1znmA15 PHE 2 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1znmA15 GLN 3 H 0.46 0.21 0.09 -0.55 8.47 8.68 1znmA15 GLN 3 HA -0.48 -0.15 0.56 -0.75 4.36 3.54 1znmA15 GLN 3 HB2 -0.06 0.26 0.01 -0.04 2.15 2.32 1znmA15 GLN 3 HB3 -0.02 -0.08 -0.20 -0.04 2.02 1.68 1znmA15 GLN 3 HG2 -0.19 0.23 -0.16 -0.04 2.40 2.24 1znmA15 GLN 3 HG3 -0.19 0.01 0.17 -0.04 2.39 2.34 1znmA15 GLN 3 HE21 -0.07 0.11 0.03 -0.04 6.97 7.00 1znmA15 GLN 3 HE22 -0.03 -0.06 -0.00 -0.04 7.69 7.56 1znmA15 CYS 4 H -0.76 0.58 0.19 -0.55 8.50 7.96 1znmA15 CYS 4 HA -0.25 0.07 0.70 -0.75 4.58 4.35 1znmA15 CYS 4 HB2 -0.74 -0.07 -0.18 -0.04 2.97 1.94 1znmA15 CYS 4 HB3 -0.25 0.28 -0.19 -0.04 2.97 2.77 1znmA15 THR 5 H 0.22 0.08 0.11 -0.55 8.28 8.14 1znmA15 THR 5 HA 0.01 0.19 0.58 -0.75 4.39 4.41 1znmA15 THR 5 HB 0.04 0.00 0.16 -0.04 4.32 4.49 1znmA15 THR 5 HG23 -0.00 0.04 -0.23 -0.04 1.22 0.99 1znmA15 PHE 6 H 0.17 0.04 0.07 -0.55 8.34 8.08 1znmA15 PHE 6 HA -0.06 0.32 0.79 -0.75 4.62 4.91 1znmA15 PHE 6 HB2 0.01 0.07 -0.05 -0.04 3.15 3.13 1znmA15 PHE 6 HB3 -0.40 -0.11 0.15 -0.04 3.06 2.67 1znmA15 PHE 6 HD2 -0.51 -0.04 0.06 -0.04 7.28 6.75 1znmA15 PHE 6 HE2 -0.04 0.03 0.03 -0.04 7.38 7.36 1znmA15 PHE 6 HZ 0.00 0.04 0.06 -0.04 7.32 7.38 1znmA15 CYS 8 HA -0.04 -0.01 0.03 -0.75 4.58 3.80 1znmA15 CYS 8 HB2 0.00 0.02 -0.03 -0.04 2.97 2.92 1znmA15 CYS 8 HB3 -0.02 -0.00 0.06 -0.04 2.97 2.97 1znmA15 CYS 9 H 0.04 0.26 0.37 -0.55 8.50 8.62 1znmA15 CYS 9 HA 0.12 0.02 0.38 -0.75 4.58 4.35 1znmA15 CYS 9 HB2 0.24 0.02 0.13 -0.04 2.97 3.31 1znmA15 CYS 9 HB3 0.18 0.11 0.27 -0.04 2.97 3.49 1znmA15 GLY 10 H 0.10 0.30 -0.00 -0.55 8.43 8.29 1znmA15 GLY 10 HA2 0.02 -0.18 0.07 -0.51 4.01 3.41 1znmA15 GLY 10 HA3 0.00 0.09 0.17 -0.51 4.01 3.77 1znmA15 LYS 11 H 0.17 -0.13 -0.34 -0.55 8.42 7.57 1znmA15 LYS 11 HA 0.01 0.18 0.40 -0.75 4.32 4.16 1znmA15 LYS 11 HB2 0.32 -0.01 0.01 -0.04 1.87 2.16 1znmA15 LYS 11 HB3 -0.19 -0.06 -0.08 -0.04 1.79 1.42 1znmA15 LYS 11 HG2 0.10 0.06 0.06 -0.04 1.46 1.64 1znmA15 LYS 11 HG3 0.06 0.01 0.17 -0.04 1.46 1.65 1znmA15 LYS 11 HD2 0.16 0.07 0.02 -0.04 1.69 1.91 1znmA15 LYS 11 HD3 0.38 -0.03 0.01 -0.04 1.68 2.00 1znmA15 LYS 11 HE2 0.13 0.01 0.02 -0.04 2.99 3.11 1znmA15 LYS 11 HE3 0.18 -0.01 0.02 -0.04 2.99 3.14 1znmA15 ARG 12 H -0.05 0.16 0.13 -0.55 8.46 8.16 1znmA15 ARG 12 HA -0.33 0.10 0.92 -0.75 4.34 4.28 1znmA15 ARG 12 HB2 -0.07 0.08 -0.02 -0.04 1.90 1.85 1znmA15 ARG 12 HB3 -0.02 -0.04 0.10 -0.04 1.80 1.80 1znmA15 ARG 12 HG2 -0.02 0.09 -0.29 -0.04 1.67 1.41 1znmA15 ARG 12 HG3 -0.06 0.05 0.02 -0.04 1.67 1.64 1znmA15 ARG 12 HD2 0.01 -0.08 -0.17 -0.04 3.22 2.95 1znmA15 ARG 12 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.11 1znmA15 PHE 13 H -0.22 0.20 -0.22 -0.55 8.34 7.54 1znmA15 PHE 13 HA -0.01 0.15 0.64 -0.75 4.62 4.65 1znmA15 PHE 13 HB2 0.18 -0.18 -0.17 -0.04 3.15 2.95 1znmA15 PHE 13 HB3 0.20 0.02 -0.17 -0.04 3.06 3.07 1znmA15 PHE 13 HD2 -0.05 0.05 -0.45 -0.04 7.28 6.79 1znmA15 PHE 13 HE2 -0.87 0.01 -0.12 -0.04 7.38 6.36 1znmA15 PHE 13 HZ 0.16 -0.09 -0.05 -0.04 7.32 7.29 1znmA15 SER 14 H 0.17 0.07 0.07 -0.55 8.46 8.22 1znmA15 SER 14 HA -0.00 0.22 0.69 -0.75 4.49 4.64 1znmA15 SER 14 HB2 0.06 0.05 0.03 -0.04 3.95 4.06 1znmA15 SER 14 HB3 0.05 -0.11 0.08 -0.04 3.93 3.92 1znmA15 LEU 15 H 0.10 0.01 0.10 -0.55 8.37 8.03 1znmA15 LEU 15 HA -0.29 0.28 0.61 -0.75 4.35 4.20 1znmA15 LEU 15 HB2 -0.01 0.08 -0.34 -0.04 1.64 1.33 1znmA15 LEU 15 HB3 0.09 -0.17 -0.02 -0.04 1.64 1.50 1znmA15 LEU 15 HG 0.04 -0.23 0.18 -0.04 1.64 1.58 1znmA15 LEU 15 HD13 -0.16 0.09 0.14 -0.04 0.93 0.96 1znmA15 LEU 15 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 1znmA15 ASP 16 H 0.23 0.25 0.14 -0.55 8.40 8.47 1znmA15 ASP 16 HA 0.39 0.11 0.39 -0.75 4.63 4.77 1znmA15 ASP 16 HB2 0.29 0.10 0.14 -0.04 2.71 3.20 1znmA15 ASP 16 HB3 0.19 -0.04 0.20 -0.04 2.70 3.02 1znmA15 PHE 17 H 0.25 0.14 -0.08 -0.55 8.34 8.10 1znmA15 PHE 17 HA 0.01 0.10 0.37 -0.75 4.62 4.34 1znmA15 PHE 17 HB2 0.01 0.06 0.12 -0.04 3.15 3.30 1znmA15 PHE 17 HB3 0.02 -0.10 0.08 -0.04 3.06 3.02 1znmA15 PHE 17 HD2 0.00 -0.02 -0.12 -0.04 7.28 7.10 1znmA15 PHE 17 HE2 -0.00 0.03 -0.04 -0.04 7.38 7.33 1znmA15 PHE 17 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 1znmA15 ASN 18 H 0.30 0.04 -0.26 -0.55 8.53 8.07 1znmA15 ASN 18 HA 0.05 0.12 0.41 -0.75 4.76 4.57 1znmA15 ASN 18 HB2 0.18 -0.12 0.14 -0.04 2.88 3.04 1znmA15 ASN 18 HB3 0.12 -0.07 0.06 -0.04 2.79 2.86 1znmA15 ASN 18 HD21 0.10 0.01 0.06 -0.04 7.03 7.16 1znmA15 ASN 18 HD22 0.16 0.06 0.00 -0.04 7.74 7.92 1znmA15 LEU 19 H 0.08 0.26 -0.54 -0.55 8.37 7.62 1znmA15 LEU 19 HA -0.43 -0.03 0.42 -0.75 4.35 3.55 1znmA15 LEU 19 HB2 0.46 0.08 -0.09 -0.04 1.64 2.05 1znmA15 LEU 19 HB3 0.02 0.07 0.31 -0.04 1.64 1.99 1znmA15 LEU 19 HG -0.57 -0.01 -0.06 -0.04 1.64 0.96 1znmA15 LEU 19 HD13 -0.21 -0.01 -0.25 -0.04 0.93 0.42 1znmA15 LEU 19 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 1znmA15 LYS 20 H -0.13 0.64 0.11 -0.55 8.42 8.48 1znmA15 LYS 20 HA -0.19 0.06 0.52 -0.75 4.32 3.96 1znmA15 LYS 20 HB2 -0.12 -0.02 0.07 -0.04 1.87 1.75 1znmA15 LYS 20 HB3 -0.17 0.05 0.10 -0.04 1.79 1.73 1znmA15 LYS 20 HG2 -0.16 0.03 -0.19 -0.04 1.46 1.11 1znmA15 LYS 20 HG3 -0.13 -0.01 0.01 -0.04 1.46 1.28 1znmA15 LYS 20 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.53 1znmA15 LYS 20 HD3 -0.10 -0.01 -0.04 -0.04 1.68 1.49 1znmA15 LYS 20 HE2 -0.08 0.00 -0.04 -0.04 2.99 2.84 1znmA15 LYS 20 HE3 -0.10 0.01 -0.05 -0.04 2.99 2.81 1znmA15 THR 21 H -0.27 0.51 -0.04 -0.55 8.28 7.93 1znmA15 THR 21 HA -0.25 0.04 0.34 -0.75 4.39 3.77 1znmA15 THR 21 HB -0.30 0.08 0.21 -0.04 4.32 4.27 1znmA15 THR 21 HG23 -0.11 -0.01 -0.04 -0.04 1.22 1.01 1znmA15 HIS 22 H -0.20 0.12 -1.03 -0.55 8.41 6.75 1znmA15 HIS 22 HA -0.18 0.16 0.74 -0.75 4.63 4.59 1znmA15 HIS 22 HB2 -0.18 0.04 0.04 -0.04 3.26 3.11 1znmA15 HIS 22 HB3 -0.70 0.08 0.20 -0.04 3.20 2.74 1znmA15 HIS 22 HD2 0.09 0.04 -0.02 -0.04 6.97 7.04 1znmA15 HIS 22 HE1 0.68 -0.09 -0.05 -0.04 7.75 8.25 1znmA15 VAL 23 H -0.28 0.46 0.15 -0.55 8.24 8.02 1znmA15 VAL 23 HA -0.33 -0.07 0.37 -0.75 4.13 3.35 1znmA15 VAL 23 HB -0.06 -0.02 0.06 -0.04 2.12 2.06 1znmA15 VAL 23 HG13 -0.07 0.07 0.12 -0.04 0.97 1.05 1znmA15 VAL 23 HG23 -0.18 0.01 0.01 -0.04 0.95 0.74 1znmA15 LYS 24 H -0.27 0.29 -0.95 -0.55 8.42 6.94 1znmA15 LYS 24 HA -0.18 -0.03 0.21 -0.75 4.32 3.58 1znmA15 LYS 24 HB2 -0.21 0.31 -0.03 -0.04 1.87 1.89 1znmA15 LYS 24 HB3 -0.19 0.02 -0.12 -0.04 1.79 1.46 1znmA15 LYS 24 HG2 -0.13 -0.01 -0.01 -0.04 1.46 1.27 1znmA15 LYS 24 HG3 -0.13 -0.06 0.00 -0.04 1.46 1.23 1znmA15 LYS 24 HD2 -0.16 0.03 -0.16 -0.04 1.69 1.36 1znmA15 LYS 24 HD3 -0.14 0.01 -0.03 -0.04 1.68 1.47 1znmA15 LYS 24 HE2 -0.10 -0.00 -0.03 -0.04 2.99 2.82 1znmA15 LYS 24 HE3 -0.10 -0.00 -0.04 -0.04 2.99 2.81 1znmA15 ILE 25 H -0.48 0.56 -0.58 -0.55 8.25 7.19 1znmA15 ILE 25 HA -0.19 0.16 0.60 -0.75 4.18 3.99 1znmA15 ILE 25 HB -0.61 -0.12 0.14 -0.04 1.89 1.26 1znmA15 ILE 25 HG12 -0.21 -0.02 0.04 -0.04 1.49 1.25 1znmA15 ILE 25 HG13 -0.31 -0.03 -0.01 -0.04 1.21 0.82 1znmA15 ILE 25 HG23 -0.07 -0.00 -0.00 -0.04 0.93 0.81 1znmA15 ILE 25 HD13 -0.65 -0.04 0.09 -0.04 0.88 0.24 1znmA15 HIS 26 H -0.99 0.12 0.10 -0.55 8.41 7.10 1znmA15 HIS 26 HA -0.95 0.03 0.37 -0.75 4.63 3.31 1znmA15 HIS 26 HB2 -0.57 0.07 0.10 -0.04 3.26 2.82 1znmA15 HIS 26 HB3 -2.57 -0.02 0.13 -0.04 3.20 0.70 1znmA15 HIS 26 HD2 0.17 -0.05 0.08 -0.04 6.97 7.12 1znmA15 HIS 26 HE1 0.08 0.04 0.02 -0.04 7.75 7.84 1znmA15 THR 27 H -0.25 0.30 -0.86 -0.55 8.28 6.93 1znmA15 THR 27 HA -0.09 0.12 0.76 -0.75 4.39 4.44 1znmA15 THR 27 HB -0.11 -0.08 -0.14 -0.04 4.32 3.95 1znmA15 THR 27 HG23 -0.13 0.02 -0.22 -0.04 1.22 0.85 1znmA15 GLY 28 H -0.16 0.06 -0.35 -0.55 8.43 7.44 1znmA15 GLY 28 HA2 -0.06 0.12 0.79 -0.51 4.01 4.34 1znmA15 GLY 28 HA3 -0.09 0.05 0.30 -0.51 4.01 3.76