============================================================================= 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 28.572 5.685 1.586 -99.200 -91.000 PHE 5 1.000 21.192 -8.641 -2.259 -99.200 -91.000 PHE 11 1.000 22.839 1.713 -1.294 -99.200 -91.000 PHE 15 1.000 20.355 7.626 10.084 -99.200 -91.000 HIS 20 0.900 19.121 -0.073 -0.528 -99.200 -91.000 HIS 24 0.900 19.675 -5.195 -1.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA17 PHE 2 H 0.03 0.93 -0.23 -0.55 8.34 8.52 1znmA17 PHE 2 HA 0.07 -0.02 0.08 -0.75 4.62 4.00 1znmA17 PHE 2 HB2 0.39 -0.09 -0.03 -0.04 3.15 3.37 1znmA17 PHE 2 HB3 0.20 0.06 0.06 -0.04 3.06 3.34 1znmA17 PHE 2 HD2 0.08 0.03 -0.19 -0.04 7.28 7.15 1znmA17 PHE 2 HE2 0.05 -0.08 -0.15 -0.04 7.38 7.16 1znmA17 PHE 2 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1znmA17 GLN 3 H 0.45 0.22 0.08 -0.55 8.47 8.67 1znmA17 GLN 3 HA -0.50 -0.16 0.57 -0.75 4.36 3.51 1znmA17 GLN 3 HB2 -0.06 0.26 -0.01 -0.04 2.15 2.30 1znmA17 GLN 3 HB3 -0.03 -0.07 -0.19 -0.04 2.02 1.69 1znmA17 GLN 3 HG2 -0.20 0.28 -0.08 -0.04 2.40 2.36 1znmA17 GLN 3 HG3 -0.19 -0.00 0.17 -0.04 2.39 2.33 1znmA17 GLN 3 HE21 -0.05 0.16 -0.00 -0.04 6.97 7.03 1znmA17 GLN 3 HE22 -0.03 -0.06 -0.01 -0.04 7.69 7.55 1znmA17 CYS 4 H -0.76 0.58 0.20 -0.55 8.50 7.97 1znmA17 CYS 4 HA -0.19 0.07 0.68 -0.75 4.58 4.39 1znmA17 CYS 4 HB2 -0.71 -0.07 -0.18 -0.04 2.97 1.97 1znmA17 CYS 4 HB3 -0.24 0.25 -0.19 -0.04 2.97 2.75 1znmA17 THR 5 H 0.22 0.05 0.12 -0.55 8.28 8.13 1znmA17 THR 5 HA 0.01 0.16 0.50 -0.75 4.39 4.31 1znmA17 THR 5 HB 0.09 -0.02 0.04 -0.04 4.32 4.38 1znmA17 THR 5 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1znmA17 PHE 6 H 0.18 0.03 0.11 -0.55 8.34 8.10 1znmA17 PHE 6 HA -0.06 0.33 0.79 -0.75 4.62 4.92 1znmA17 PHE 6 HB2 0.01 0.07 -0.05 -0.04 3.15 3.14 1znmA17 PHE 6 HB3 -0.40 -0.11 0.16 -0.04 3.06 2.66 1znmA17 PHE 6 HD2 -0.49 -0.04 0.06 -0.04 7.28 6.77 1znmA17 PHE 6 HE2 -0.04 0.03 0.03 -0.04 7.38 7.36 1znmA17 PHE 6 HZ 0.00 0.04 0.06 -0.04 7.32 7.38 1znmA17 CYS 8 HA -0.04 -0.01 0.03 -0.75 4.58 3.80 1znmA17 CYS 8 HB2 0.01 0.02 -0.06 -0.04 2.97 2.89 1znmA17 CYS 8 HB3 -0.02 0.00 0.06 -0.04 2.97 2.97 1znmA17 CYS 9 H 0.04 0.26 0.43 -0.55 8.50 8.69 1znmA17 CYS 9 HA 0.12 0.02 0.38 -0.75 4.58 4.35 1znmA17 CYS 9 HB2 0.24 0.02 0.13 -0.04 2.97 3.32 1znmA17 CYS 9 HB3 0.18 0.11 0.29 -0.04 2.97 3.51 1znmA17 GLY 10 H 0.10 0.29 -0.01 -0.55 8.43 8.27 1znmA17 GLY 10 HA2 0.03 -0.19 0.08 -0.51 4.01 3.41 1znmA17 GLY 10 HA3 0.00 0.10 0.17 -0.51 4.01 3.76 1znmA17 LYS 11 H 0.17 -0.13 -0.33 -0.55 8.42 7.58 1znmA17 LYS 11 HA 0.00 0.18 0.42 -0.75 4.32 4.16 1znmA17 LYS 11 HB2 0.20 -0.11 0.01 -0.04 1.87 1.93 1znmA17 LYS 11 HB3 -0.06 0.02 0.04 -0.04 1.79 1.75 1znmA17 LYS 11 HG2 0.11 0.08 0.06 -0.04 1.46 1.67 1znmA17 LYS 11 HG3 0.28 -0.01 -0.01 -0.04 1.46 1.68 1znmA17 LYS 11 HD2 0.29 0.00 0.01 -0.04 1.69 1.96 1znmA17 LYS 11 HD3 0.27 -0.01 0.02 -0.04 1.68 1.92 1znmA17 LYS 11 HE2 0.11 -0.00 0.04 -0.04 2.99 3.10 1znmA17 LYS 11 HE3 0.08 0.02 0.06 -0.04 2.99 3.11 1znmA17 ARG 12 H -0.06 0.16 0.14 -0.55 8.46 8.15 1znmA17 ARG 12 HA -0.37 0.09 0.93 -0.75 4.34 4.24 1znmA17 ARG 12 HB2 -0.06 0.01 0.03 -0.04 1.90 1.84 1znmA17 ARG 12 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.69 1znmA17 ARG 12 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.57 1znmA17 ARG 12 HG3 -0.11 0.04 0.13 -0.04 1.67 1.68 1znmA17 ARG 12 HD2 -0.08 0.03 0.04 -0.04 3.22 3.17 1znmA17 ARG 12 HD3 -0.08 0.04 -0.07 -0.04 3.22 3.07 1znmA17 PHE 13 H -0.21 0.22 -0.24 -0.55 8.34 7.55 1znmA17 PHE 13 HA -0.02 0.17 0.69 -0.75 4.62 4.71 1znmA17 PHE 13 HB2 0.19 -0.19 -0.18 -0.04 3.15 2.93 1znmA17 PHE 13 HB3 0.19 0.02 -0.18 -0.04 3.06 3.05 1znmA17 PHE 13 HD2 -0.05 0.09 -0.47 -0.04 7.28 6.80 1znmA17 PHE 13 HE2 -0.90 0.01 -0.13 -0.04 7.38 6.32 1znmA17 PHE 13 HZ 0.14 -0.09 -0.07 -0.04 7.32 7.25 1znmA17 SER 14 H 0.15 0.06 0.05 -0.55 8.46 8.17 1znmA17 SER 14 HA -0.01 0.22 0.76 -0.75 4.49 4.70 1znmA17 SER 14 HB2 0.03 0.08 -0.01 -0.04 3.95 4.01 1znmA17 SER 14 HB3 0.05 -0.11 0.15 -0.04 3.93 3.98 1znmA17 LEU 15 H 0.07 0.00 0.12 -0.55 8.37 8.02 1znmA17 LEU 15 HA -0.30 0.31 0.71 -0.75 4.35 4.31 1znmA17 LEU 15 HB2 -0.00 0.07 -0.24 -0.04 1.64 1.42 1znmA17 LEU 15 HB3 0.09 -0.17 -0.00 -0.04 1.64 1.51 1znmA17 LEU 15 HG 0.01 -0.22 0.19 -0.04 1.64 1.59 1znmA17 LEU 15 HD13 -0.12 0.10 0.07 -0.04 0.93 0.94 1znmA17 LEU 15 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 1znmA17 ASP 16 H 0.23 0.25 0.14 -0.55 8.40 8.47 1znmA17 ASP 16 HA 0.42 0.11 0.39 -0.75 4.63 4.79 1znmA17 ASP 16 HB2 0.30 0.10 0.14 -0.04 2.71 3.21 1znmA17 ASP 16 HB3 0.20 -0.04 0.20 -0.04 2.70 3.02 1znmA17 PHE 17 H 0.27 0.14 -0.09 -0.55 8.34 8.11 1znmA17 PHE 17 HA 0.01 0.11 0.37 -0.75 4.62 4.35 1znmA17 PHE 17 HB2 0.02 0.01 0.13 -0.04 3.15 3.26 1znmA17 PHE 17 HB3 0.01 -0.02 0.05 -0.04 3.06 3.06 1znmA17 PHE 17 HD2 0.00 -0.02 0.00 -0.04 7.28 7.22 1znmA17 PHE 17 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1znmA17 PHE 17 HZ -0.01 0.04 -0.00 -0.04 7.32 7.31 1znmA17 ASN 18 H 0.17 0.03 -0.26 -0.55 8.53 7.92 1znmA17 ASN 18 HA -0.08 0.12 0.41 -0.75 4.76 4.47 1znmA17 ASN 18 HB2 0.08 -0.25 0.13 -0.04 2.88 2.80 1znmA17 ASN 18 HB3 0.05 0.10 0.12 -0.04 2.79 3.02 1znmA17 ASN 18 HD21 0.06 0.07 0.02 -0.04 7.03 7.14 1znmA17 ASN 18 HD22 0.09 0.05 -0.00 -0.04 7.74 7.84 1znmA17 LEU 19 H 0.09 0.25 -0.56 -0.55 8.37 7.60 1znmA17 LEU 19 HA -0.36 -0.02 0.42 -0.75 4.35 3.63 1znmA17 LEU 19 HB2 0.48 0.07 -0.09 -0.04 1.64 2.05 1znmA17 LEU 19 HB3 0.04 0.07 0.31 -0.04 1.64 2.02 1znmA17 LEU 19 HG -0.56 -0.01 -0.06 -0.04 1.64 0.97 1znmA17 LEU 19 HD13 -0.19 -0.00 -0.24 -0.04 0.93 0.46 1znmA17 LEU 19 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.89 1znmA17 LYS 20 H -0.07 0.64 0.12 -0.55 8.42 8.54 1znmA17 LYS 20 HA -0.16 0.05 0.49 -0.75 4.32 3.94 1znmA17 LYS 20 HB2 -0.06 -0.01 0.10 -0.04 1.87 1.86 1znmA17 LYS 20 HB3 -0.10 0.06 0.03 -0.04 1.79 1.74 1znmA17 LYS 20 HG2 -0.09 0.03 -0.06 -0.04 1.46 1.30 1znmA17 LYS 20 HG3 -0.10 -0.02 0.03 -0.04 1.46 1.32 1znmA17 LYS 20 HD2 -0.05 0.03 -0.03 -0.04 1.69 1.60 1znmA17 LYS 20 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.55 1znmA17 LYS 20 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1znmA17 LYS 20 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 1znmA17 THR 21 H -0.19 0.46 -0.12 -0.55 8.28 7.88 1znmA17 THR 21 HA -0.21 0.04 0.34 -0.75 4.39 3.80 1znmA17 THR 21 HB -0.23 0.06 0.23 -0.04 4.32 4.33 1znmA17 THR 21 HG23 -0.15 -0.01 -0.06 -0.04 1.22 0.96 1znmA17 HIS 22 H -0.20 0.13 -1.04 -0.55 8.41 6.75 1znmA17 HIS 22 HA -0.20 0.17 0.78 -0.75 4.63 4.63 1znmA17 HIS 22 HB2 -0.21 0.04 0.03 -0.04 3.26 3.08 1znmA17 HIS 22 HB3 -0.74 0.08 0.19 -0.04 3.20 2.69 1znmA17 HIS 22 HD2 0.08 0.04 -0.01 -0.04 6.97 7.03 1znmA17 HIS 22 HE1 0.68 -0.10 -0.05 -0.04 7.75 8.24 1znmA17 VAL 23 H -0.30 0.46 0.16 -0.55 8.24 8.01 1znmA17 VAL 23 HA -0.34 -0.07 0.37 -0.75 4.13 3.34 1znmA17 VAL 23 HB -0.06 -0.02 0.06 -0.04 2.12 2.05 1znmA17 VAL 23 HG13 -0.09 0.01 0.10 -0.04 0.97 0.95 1znmA17 VAL 23 HG23 -0.17 0.06 -0.01 -0.04 0.95 0.78 1znmA17 LYS 24 H -0.26 0.28 -0.94 -0.55 8.42 6.94 1znmA17 LYS 24 HA -0.17 -0.03 0.21 -0.75 4.32 3.58 1znmA17 LYS 24 HB2 -0.20 0.30 -0.04 -0.04 1.87 1.89 1znmA17 LYS 24 HB3 -0.19 0.02 -0.13 -0.04 1.79 1.46 1znmA17 LYS 24 HG2 -0.12 -0.06 -0.00 -0.04 1.46 1.23 1znmA17 LYS 24 HG3 -0.13 -0.04 -0.04 -0.04 1.46 1.21 1znmA17 LYS 24 HD2 -0.10 -0.01 -0.03 -0.04 1.69 1.50 1znmA17 LYS 24 HD3 -0.12 0.02 -0.01 -0.04 1.68 1.53 1znmA17 LYS 24 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.81 1znmA17 LYS 24 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.82 1znmA17 ILE 25 H -0.49 0.53 -0.59 -0.55 8.25 7.15 1znmA17 ILE 25 HA -0.19 0.24 0.60 -0.75 4.18 4.08 1znmA17 ILE 25 HB -0.61 -0.14 0.14 -0.04 1.89 1.25 1znmA17 ILE 25 HG12 -0.22 -0.02 0.03 -0.04 1.49 1.24 1znmA17 ILE 25 HG13 -0.31 -0.03 -0.02 -0.04 1.21 0.80 1znmA17 ILE 25 HG23 -0.07 0.00 -0.00 -0.04 0.93 0.81 1znmA17 ILE 25 HD13 -0.65 -0.04 0.08 -0.04 0.88 0.23 1znmA17 HIS 26 H -0.99 0.11 0.11 -0.55 8.41 7.09 1znmA17 HIS 26 HA -0.95 0.03 0.37 -0.75 4.63 3.32 1znmA17 HIS 26 HB2 -0.56 0.07 0.10 -0.04 3.26 2.83 1znmA17 HIS 26 HB3 -2.50 -0.03 0.13 -0.04 3.20 0.77 1znmA17 HIS 26 HD2 0.16 -0.05 0.08 -0.04 6.97 7.11 1znmA17 HIS 26 HE1 0.07 0.04 0.02 -0.04 7.75 7.83 1znmA17 THR 27 H -0.24 0.32 -0.83 -0.55 8.28 6.98 1znmA17 THR 27 HA -0.08 0.12 0.77 -0.75 4.39 4.44 1znmA17 THR 27 HB -0.10 -0.08 -0.15 -0.04 4.32 3.95 1znmA17 THR 27 HG23 -0.13 -0.01 -0.24 -0.04 1.22 0.80 1znmA17 GLY 28 H -0.15 0.09 -0.36 -0.55 8.43 7.46 1znmA17 GLY 28 HA2 -0.06 0.12 0.79 -0.51 4.01 4.35 1znmA17 GLY 28 HA3 -0.09 0.07 0.31 -0.51 4.01 3.79