============================================================================= 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 28.444 -4.815 1.208 -99.200 -91.000 PHE 5 1.000 17.733 5.917 7.258 -99.200 -91.000 PHE 11 1.000 21.521 -1.790 1.485 -99.200 -91.000 PHE 15 1.000 28.425 0.956 -9.292 -99.200 -91.000 HIS 20 0.900 18.881 1.097 -0.126 -99.200 -91.000 HIS 24 0.900 18.079 4.494 3.644 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA22 PHE 2 H 0.08 0.92 -0.13 -0.55 8.34 8.65 1znmA22 PHE 2 HA 0.08 -0.03 0.10 -0.75 4.62 4.01 1znmA22 PHE 2 HB2 0.39 -0.09 -0.04 -0.04 3.15 3.37 1znmA22 PHE 2 HB3 0.21 0.06 0.05 -0.04 3.06 3.34 1znmA22 PHE 2 HD2 0.08 0.03 -0.20 -0.04 7.28 7.15 1znmA22 PHE 2 HE2 0.04 -0.08 -0.15 -0.04 7.38 7.15 1znmA22 PHE 2 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.29 1znmA22 GLN 3 H 0.47 0.20 0.06 -0.55 8.47 8.65 1znmA22 GLN 3 HA -0.43 -0.06 0.53 -0.75 4.36 3.65 1znmA22 GLN 3 HB2 -0.04 0.26 0.01 -0.04 2.15 2.33 1znmA22 GLN 3 HB3 -0.00 -0.08 -0.22 -0.04 2.02 1.67 1znmA22 GLN 3 HG2 -0.07 -0.04 -0.15 -0.04 2.40 2.10 1znmA22 GLN 3 HG3 -0.23 0.13 -0.04 -0.04 2.39 2.20 1znmA22 GLN 3 HE21 -0.07 0.06 0.02 -0.04 6.97 6.93 1znmA22 GLN 3 HE22 -0.06 -0.03 0.03 -0.04 7.69 7.59 1znmA22 CYS 4 H -0.74 0.54 0.17 -0.55 8.50 7.93 1znmA22 CYS 4 HA -0.26 0.05 0.72 -0.75 4.58 4.34 1znmA22 CYS 4 HB2 -0.80 -0.05 -0.15 -0.04 2.97 1.93 1znmA22 CYS 4 HB3 -0.27 0.26 -0.10 -0.04 2.97 2.82 1znmA22 THR 5 H 0.21 0.13 0.09 -0.55 8.28 8.16 1znmA22 THR 5 HA 0.02 0.24 0.78 -0.75 4.39 4.67 1znmA22 THR 5 HB 0.03 0.02 0.13 -0.04 4.32 4.46 1znmA22 THR 5 HG23 0.01 0.03 -0.39 -0.04 1.22 0.83 1znmA22 PHE 6 H 0.18 0.07 -0.07 -0.55 8.34 7.97 1znmA22 PHE 6 HA -0.06 0.31 0.78 -0.75 4.62 4.90 1znmA22 PHE 6 HB2 0.04 0.05 -0.07 -0.04 3.15 3.13 1znmA22 PHE 6 HB3 -0.36 -0.10 0.12 -0.04 3.06 2.68 1znmA22 PHE 6 HD2 -0.55 -0.05 0.05 -0.04 7.28 6.69 1znmA22 PHE 6 HE2 -0.04 0.03 0.03 -0.04 7.38 7.35 1znmA22 PHE 6 HZ 0.01 0.05 0.05 -0.04 7.32 7.38 1znmA22 CYS 8 HA -0.04 -0.01 0.02 -0.75 4.58 3.79 1znmA22 CYS 8 HB2 0.00 0.02 -0.04 -0.04 2.97 2.92 1znmA22 CYS 8 HB3 -0.03 -0.00 0.06 -0.04 2.97 2.96 1znmA22 CYS 9 H 0.04 0.25 0.04 -0.55 8.50 8.27 1znmA22 CYS 9 HA 0.12 0.01 0.36 -0.75 4.58 4.32 1znmA22 CYS 9 HB2 0.24 0.01 0.10 -0.04 2.97 3.28 1znmA22 CYS 9 HB3 0.19 0.08 0.18 -0.04 2.97 3.39 1znmA22 GLY 10 H 0.11 0.30 -0.01 -0.55 8.43 8.29 1znmA22 GLY 10 HA2 0.02 -0.12 0.13 -0.51 4.01 3.53 1znmA22 GLY 10 HA3 -0.00 0.08 0.23 -0.51 4.01 3.81 1znmA22 LYS 11 H 0.17 -0.12 -0.30 -0.55 8.42 7.62 1znmA22 LYS 11 HA 0.01 0.18 0.44 -0.75 4.32 4.19 1znmA22 LYS 11 HB2 0.15 -0.10 0.01 -0.04 1.87 1.88 1znmA22 LYS 11 HB3 -0.03 0.02 0.06 -0.04 1.79 1.80 1znmA22 LYS 11 HG2 0.13 0.11 0.04 -0.04 1.46 1.69 1znmA22 LYS 11 HG3 0.33 -0.03 -0.02 -0.04 1.46 1.70 1znmA22 LYS 11 HD2 0.35 -0.01 0.01 -0.04 1.69 1.99 1znmA22 LYS 11 HD3 0.20 -0.00 0.05 -0.04 1.68 1.88 1znmA22 LYS 11 HE2 0.11 0.05 0.02 -0.04 2.99 3.13 1znmA22 LYS 11 HE3 0.12 -0.02 0.02 -0.04 2.99 3.07 1znmA22 ARG 12 H -0.04 0.14 0.14 -0.55 8.46 8.15 1znmA22 ARG 12 HA -0.29 0.12 0.86 -0.75 4.34 4.28 1znmA22 ARG 12 HB2 -0.06 0.08 0.01 -0.04 1.90 1.89 1znmA22 ARG 12 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 1znmA22 ARG 12 HG2 0.02 -0.08 -0.40 -0.04 1.67 1.17 1znmA22 ARG 12 HG3 -0.04 0.07 -0.04 -0.04 1.67 1.62 1znmA22 ARG 12 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.18 1znmA22 ARG 12 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 1znmA22 PHE 13 H -0.12 0.23 -0.19 -0.55 8.34 7.70 1znmA22 PHE 13 HA -0.01 0.17 0.70 -0.75 4.62 4.72 1znmA22 PHE 13 HB2 0.17 -0.19 -0.18 -0.04 3.15 2.91 1znmA22 PHE 13 HB3 0.21 0.03 -0.20 -0.04 3.06 3.06 1znmA22 PHE 13 HD2 -0.04 0.09 -0.52 -0.04 7.28 6.77 1znmA22 PHE 13 HE2 -0.85 0.00 -0.13 -0.04 7.38 6.37 1znmA22 PHE 13 HZ 0.20 -0.07 -0.06 -0.04 7.32 7.34 1znmA22 SER 14 H 0.14 0.08 0.01 -0.55 8.46 8.15 1znmA22 SER 14 HA -0.01 0.20 0.65 -0.75 4.49 4.58 1znmA22 SER 14 HB2 0.02 -0.17 0.15 -0.04 3.95 3.90 1znmA22 SER 14 HB3 -0.00 0.06 0.05 -0.04 3.93 4.00 1znmA22 LEU 15 H 0.06 -0.01 0.11 -0.55 8.37 7.98 1znmA22 LEU 15 HA -0.33 0.33 0.74 -0.75 4.35 4.34 1znmA22 LEU 15 HB2 0.02 -0.02 0.16 -0.04 1.64 1.75 1znmA22 LEU 15 HB3 -0.04 0.16 -0.17 -0.04 1.64 1.54 1znmA22 LEU 15 HG 0.12 -0.37 -0.13 -0.04 1.64 1.22 1znmA22 LEU 15 HD13 0.17 -0.00 0.02 -0.04 0.93 1.08 1znmA22 LEU 15 HD23 0.01 0.04 -0.03 -0.04 0.89 0.87 1znmA22 ASP 16 H 0.22 0.25 0.14 -0.55 8.40 8.45 1znmA22 ASP 16 HA 0.40 0.12 0.38 -0.75 4.63 4.77 1znmA22 ASP 16 HB2 0.26 0.10 0.14 -0.04 2.71 3.17 1znmA22 ASP 16 HB3 0.16 -0.04 0.20 -0.04 2.70 2.98 1znmA22 PHE 17 H 0.23 0.14 -0.08 -0.55 8.34 8.07 1znmA22 PHE 17 HA 0.01 0.10 0.38 -0.75 4.62 4.35 1znmA22 PHE 17 HB2 0.02 0.01 0.13 -0.04 3.15 3.27 1znmA22 PHE 17 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 1znmA22 PHE 17 HD2 -0.00 -0.03 0.01 -0.04 7.28 7.22 1znmA22 PHE 17 HE2 -0.01 0.03 0.00 -0.04 7.38 7.36 1znmA22 PHE 17 HZ -0.01 0.04 -0.00 -0.04 7.32 7.31 1znmA22 ASN 18 H 0.20 0.02 -0.25 -0.55 8.53 7.95 1znmA22 ASN 18 HA 0.07 0.11 0.42 -0.75 4.76 4.61 1znmA22 ASN 18 HB2 0.05 -0.05 0.14 -0.04 2.88 2.98 1znmA22 ASN 18 HB3 0.08 -0.17 0.07 -0.04 2.79 2.73 1znmA22 ASN 18 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 1znmA22 ASN 18 HD22 -0.00 0.07 0.01 -0.04 7.74 7.78 1znmA22 LEU 19 H 0.14 0.27 -0.57 -0.55 8.37 7.66 1znmA22 LEU 19 HA -0.32 -0.03 0.40 -0.75 4.35 3.65 1znmA22 LEU 19 HB2 0.48 0.07 -0.11 -0.04 1.64 2.04 1znmA22 LEU 19 HB3 0.05 0.08 0.27 -0.04 1.64 2.00 1znmA22 LEU 19 HG -0.56 -0.02 -0.07 -0.04 1.64 0.96 1znmA22 LEU 19 HD13 -0.18 -0.01 -0.24 -0.04 0.93 0.46 1znmA22 LEU 19 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.93 1znmA22 LYS 20 H -0.02 0.57 0.07 -0.55 8.42 8.49 1znmA22 LYS 20 HA -0.12 0.06 0.47 -0.75 4.32 3.98 1znmA22 LYS 20 HB2 -0.06 0.04 0.14 -0.04 1.87 1.94 1znmA22 LYS 20 HB3 -0.05 0.04 0.00 -0.04 1.79 1.74 1znmA22 LYS 20 HG2 -0.08 0.03 -0.04 -0.04 1.46 1.33 1znmA22 LYS 20 HG3 -0.09 -0.00 -0.01 -0.04 1.46 1.32 1znmA22 LYS 20 HD2 -0.08 -0.01 -0.03 -0.04 1.69 1.53 1znmA22 LYS 20 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.52 1znmA22 LYS 20 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.87 1znmA22 LYS 20 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.85 1znmA22 THR 21 H 0.04 0.45 0.02 -0.55 8.28 8.24 1znmA22 THR 21 HA -0.00 0.02 0.31 -0.75 4.39 3.96 1znmA22 THR 21 HB 0.17 0.17 0.18 -0.04 4.32 4.80 1znmA22 THR 21 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 1znmA22 HIS 22 H -0.09 0.14 -1.01 -0.55 8.41 6.91 1znmA22 HIS 22 HA -0.14 0.12 0.67 -0.75 4.63 4.52 1znmA22 HIS 22 HB2 -0.15 0.02 0.04 -0.04 3.26 3.13 1znmA22 HIS 22 HB3 -0.66 0.08 0.17 -0.04 3.20 2.75 1znmA22 HIS 22 HD2 0.10 0.03 -0.01 -0.04 6.97 7.04 1znmA22 HIS 22 HE1 0.71 -0.08 -0.06 -0.04 7.75 8.27 1znmA22 VAL 23 H -0.26 0.43 0.14 -0.55 8.24 8.00 1znmA22 VAL 23 HA -0.31 -0.08 0.36 -0.75 4.13 3.34 1znmA22 VAL 23 HB -0.04 -0.03 0.05 -0.04 2.12 2.07 1znmA22 VAL 23 HG13 -0.08 0.07 0.12 -0.04 0.97 1.05 1znmA22 VAL 23 HG23 -0.15 0.04 0.01 -0.04 0.95 0.80 1znmA22 LYS 24 H -0.21 0.45 -0.92 -0.55 8.42 7.19 1znmA22 LYS 24 HA -0.14 -0.04 0.23 -0.75 4.32 3.61 1znmA22 LYS 24 HB2 -0.13 0.31 -0.07 -0.04 1.87 1.93 1znmA22 LYS 24 HB3 -0.15 0.01 -0.08 -0.04 1.79 1.54 1znmA22 LYS 24 HG2 -0.09 -0.04 0.01 -0.04 1.46 1.30 1znmA22 LYS 24 HG3 -0.08 -0.06 -0.08 -0.04 1.46 1.20 1znmA22 LYS 24 HD2 -0.06 0.05 -0.03 -0.04 1.69 1.60 1znmA22 LYS 24 HD3 -0.07 -0.02 -0.07 -0.04 1.68 1.48 1znmA22 LYS 24 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1znmA22 LYS 24 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1znmA22 ILE 25 H -0.42 0.60 -0.35 -0.55 8.25 7.53 1znmA22 ILE 25 HA -0.16 0.05 0.49 -0.75 4.18 3.81 1znmA22 ILE 25 HB -0.51 -0.12 0.15 -0.04 1.89 1.36 1znmA22 ILE 25 HG12 -0.18 -0.04 0.06 -0.04 1.49 1.29 1znmA22 ILE 25 HG13 -0.26 -0.03 0.08 -0.04 1.21 0.95 1znmA22 ILE 25 HG23 -0.04 -0.00 -0.01 -0.04 0.93 0.83 1znmA22 ILE 25 HD13 -0.62 -0.03 0.10 -0.04 0.88 0.29 1znmA22 HIS 26 H -0.95 0.08 0.05 -0.55 8.41 7.05 1znmA22 HIS 26 HA -1.05 0.01 0.34 -0.75 4.63 3.18 1znmA22 HIS 26 HB2 -0.53 0.08 0.09 -0.04 3.26 2.86 1znmA22 HIS 26 HB3 -2.35 -0.04 0.11 -0.04 3.20 0.88 1znmA22 HIS 26 HD2 0.21 -0.06 0.06 -0.04 6.97 7.14 1znmA22 HIS 26 HE1 0.09 0.02 0.00 -0.04 7.75 7.82 1znmA22 THR 27 H -0.23 0.30 -0.95 -0.55 8.28 6.85 1znmA22 THR 27 HA -0.07 0.06 0.69 -0.75 4.39 4.31 1znmA22 THR 27 HB -0.06 -0.09 0.01 -0.04 4.32 4.14 1znmA22 THR 27 HG23 -0.09 -0.05 -0.27 -0.04 1.22 0.77 1znmA22 GLY 28 H -0.13 0.19 -0.05 -0.55 8.43 7.90 1znmA22 GLY 28 HA2 -0.05 -0.03 0.29 -0.51 4.01 3.70 1znmA22 GLY 28 HA3 -0.06 -0.06 0.31 -0.51 4.01 3.69