============================================================================= 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 30.202 -0.588 0.768 -99.200 -91.000 PHE 5 1.000 16.423 6.669 -5.014 -99.200 -91.000 PHE 11 1.000 23.229 2.103 1.642 -99.200 -91.000 PHE 15 1.000 24.248 -10.842 2.375 -99.200 -91.000 HIS 20 0.900 19.097 1.125 1.650 -99.200 -91.000 HIS 24 0.900 16.954 3.688 -2.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA2 PHE 2 H 0.04 0.97 -0.22 -0.55 8.34 8.58 1znmA2 PHE 2 HA 0.07 -0.02 0.08 -0.75 4.62 4.00 1znmA2 PHE 2 HB2 0.40 -0.10 -0.01 -0.04 3.15 3.40 1znmA2 PHE 2 HB3 0.20 0.07 0.06 -0.04 3.06 3.35 1znmA2 PHE 2 HD2 0.08 0.02 -0.19 -0.04 7.28 7.16 1znmA2 PHE 2 HE2 0.04 -0.07 -0.14 -0.04 7.38 7.17 1znmA2 PHE 2 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 1znmA2 GLN 3 H 0.46 0.21 0.09 -0.55 8.47 8.68 1znmA2 GLN 3 HA -0.48 -0.15 0.58 -0.75 4.36 3.56 1znmA2 GLN 3 HB2 -0.07 0.23 0.09 -0.04 2.15 2.37 1znmA2 GLN 3 HB3 -0.01 -0.09 -0.24 -0.04 2.02 1.64 1znmA2 GLN 3 HG2 -0.17 0.16 -0.29 -0.04 2.40 2.05 1znmA2 GLN 3 HG3 -0.19 0.01 0.14 -0.04 2.39 2.31 1znmA2 GLN 3 HE21 -0.05 0.14 0.00 -0.04 6.97 7.02 1znmA2 GLN 3 HE22 -0.03 -0.06 -0.02 -0.04 7.69 7.55 1znmA2 CYS 4 H -0.76 0.57 0.23 -0.55 8.50 8.00 1znmA2 CYS 4 HA -0.21 0.07 0.71 -0.75 4.58 4.39 1znmA2 CYS 4 HB2 -0.72 -0.06 -0.13 -0.04 2.97 2.02 1znmA2 CYS 4 HB3 -0.23 0.20 -0.14 -0.04 2.97 2.75 1znmA2 THR 5 H 0.22 0.08 0.12 -0.55 8.28 8.14 1znmA2 THR 5 HA 0.02 0.19 0.57 -0.75 4.39 4.41 1znmA2 THR 5 HB 0.06 -0.00 0.17 -0.04 4.32 4.51 1znmA2 THR 5 HG23 0.00 0.02 -0.06 -0.04 1.22 1.15 1znmA2 PHE 6 H 0.17 0.05 0.08 -0.55 8.34 8.08 1znmA2 PHE 6 HA -0.06 0.32 0.79 -0.75 4.62 4.91 1znmA2 PHE 6 HB2 -0.01 0.06 -0.06 -0.04 3.15 3.11 1znmA2 PHE 6 HB3 -0.43 -0.11 0.15 -0.04 3.06 2.64 1znmA2 PHE 6 HD2 -0.46 -0.04 0.06 -0.04 7.28 6.80 1znmA2 PHE 6 HE2 -0.04 0.03 0.03 -0.04 7.38 7.36 1znmA2 PHE 6 HZ 0.00 0.04 0.05 -0.04 7.32 7.37 1znmA2 CYS 8 HA -0.03 -0.01 0.02 -0.75 4.58 3.80 1znmA2 CYS 8 HB2 0.01 0.02 -0.06 -0.04 2.97 2.90 1znmA2 CYS 8 HB3 -0.02 0.00 0.06 -0.04 2.97 2.97 1znmA2 CYS 9 H 0.05 0.26 0.32 -0.55 8.50 8.59 1znmA2 CYS 9 HA 0.13 0.02 0.38 -0.75 4.58 4.35 1znmA2 CYS 9 HB2 0.25 0.02 0.12 -0.04 2.97 3.32 1znmA2 CYS 9 HB3 0.20 0.11 0.27 -0.04 2.97 3.50 1znmA2 GLY 10 H 0.11 0.30 0.00 -0.55 8.43 8.30 1znmA2 GLY 10 HA2 0.03 -0.18 0.08 -0.51 4.01 3.43 1znmA2 GLY 10 HA3 0.00 0.09 0.17 -0.51 4.01 3.77 1znmA2 LYS 11 H 0.17 -0.12 -0.32 -0.55 8.42 7.59 1znmA2 LYS 11 HA 0.00 0.18 0.43 -0.75 4.32 4.18 1znmA2 LYS 11 HB2 0.30 0.02 0.01 -0.04 1.87 2.15 1znmA2 LYS 11 HB3 -0.20 -0.08 -0.08 -0.04 1.79 1.39 1znmA2 LYS 11 HG2 0.04 0.07 0.08 -0.04 1.46 1.61 1znmA2 LYS 11 HG3 0.07 0.06 0.13 -0.04 1.46 1.68 1znmA2 LYS 11 HD2 0.49 -0.03 -0.01 -0.04 1.69 2.09 1znmA2 LYS 11 HD3 0.19 0.01 0.02 -0.04 1.68 1.85 1znmA2 LYS 11 HE2 0.13 0.03 0.02 -0.04 2.99 3.13 1znmA2 LYS 11 HE3 0.25 0.01 0.00 -0.04 2.99 3.21 1znmA2 ARG 12 H -0.05 0.16 0.14 -0.55 8.46 8.15 1znmA2 ARG 12 HA -0.33 0.09 0.90 -0.75 4.34 4.24 1znmA2 ARG 12 HB2 -0.07 0.07 0.01 -0.04 1.90 1.87 1znmA2 ARG 12 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.80 1znmA2 ARG 12 HG2 -0.03 -0.03 -0.06 -0.04 1.67 1.52 1znmA2 ARG 12 HG3 -0.02 0.06 -0.36 -0.04 1.67 1.31 1znmA2 ARG 12 HD2 -0.13 -0.04 0.15 -0.04 3.22 3.16 1znmA2 ARG 12 HD3 -0.06 -0.02 0.04 -0.04 3.22 3.14 1znmA2 PHE 13 H -0.23 0.19 -0.23 -0.55 8.34 7.52 1znmA2 PHE 13 HA -0.01 0.15 0.62 -0.75 4.62 4.63 1znmA2 PHE 13 HB2 0.19 -0.18 -0.16 -0.04 3.15 2.96 1znmA2 PHE 13 HB3 0.21 0.01 -0.16 -0.04 3.06 3.07 1znmA2 PHE 13 HD2 -0.04 0.04 -0.44 -0.04 7.28 6.80 1znmA2 PHE 13 HE2 -0.82 0.01 -0.13 -0.04 7.38 6.40 1znmA2 PHE 13 HZ 0.18 -0.09 -0.05 -0.04 7.32 7.32 1znmA2 SER 14 H 0.15 0.06 0.07 -0.55 8.46 8.19 1znmA2 SER 14 HA -0.01 0.23 0.74 -0.75 4.49 4.68 1znmA2 SER 14 HB2 0.02 0.08 -0.01 -0.04 3.95 4.00 1znmA2 SER 14 HB3 0.04 -0.10 0.13 -0.04 3.93 3.96 1znmA2 LEU 15 H 0.08 0.01 0.12 -0.55 8.37 8.03 1znmA2 LEU 15 HA -0.29 0.28 0.61 -0.75 4.35 4.20 1znmA2 LEU 15 HB2 -0.01 0.09 -0.35 -0.04 1.64 1.33 1znmA2 LEU 15 HB3 0.09 -0.18 -0.02 -0.04 1.64 1.49 1znmA2 LEU 15 HG 0.01 -0.21 0.21 -0.04 1.64 1.61 1znmA2 LEU 15 HD13 -0.09 0.10 0.08 -0.04 0.93 0.98 1znmA2 LEU 15 HD23 0.05 0.00 0.03 -0.04 0.89 0.94 1znmA2 ASP 16 H 0.23 0.26 0.14 -0.55 8.40 8.48 1znmA2 ASP 16 HA 0.39 0.10 0.39 -0.75 4.63 4.75 1znmA2 ASP 16 HB2 0.27 0.10 0.14 -0.04 2.71 3.18 1znmA2 ASP 16 HB3 0.17 -0.04 0.19 -0.04 2.70 2.99 1znmA2 PHE 17 H 0.24 0.13 -0.12 -0.55 8.34 8.04 1znmA2 PHE 17 HA 0.01 0.11 0.37 -0.75 4.62 4.35 1znmA2 PHE 17 HB2 0.02 0.01 0.12 -0.04 3.15 3.26 1znmA2 PHE 17 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 1znmA2 PHE 17 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.14 1znmA2 PHE 17 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.36 1znmA2 PHE 17 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 1znmA2 ASN 18 H 0.22 0.04 -0.21 -0.55 8.53 8.03 1znmA2 ASN 18 HA 0.13 0.12 0.40 -0.75 4.76 4.65 1znmA2 ASN 18 HB2 0.09 -0.07 0.15 -0.04 2.88 3.00 1znmA2 ASN 18 HB3 0.10 -0.14 0.06 -0.04 2.79 2.76 1znmA2 ASN 18 HD21 0.08 -0.01 0.09 -0.04 7.03 7.14 1znmA2 ASN 18 HD22 0.07 0.07 0.01 -0.04 7.74 7.85 1znmA2 LEU 19 H 0.14 0.30 -0.54 -0.55 8.37 7.71 1znmA2 LEU 19 HA -0.37 -0.03 0.41 -0.75 4.35 3.60 1znmA2 LEU 19 HB2 0.48 0.06 -0.13 -0.04 1.64 2.00 1znmA2 LEU 19 HB3 0.04 0.09 0.30 -0.04 1.64 2.03 1znmA2 LEU 19 HG -0.55 -0.01 -0.06 -0.04 1.64 0.97 1znmA2 LEU 19 HD13 -0.19 0.01 -0.26 -0.04 0.93 0.45 1znmA2 LEU 19 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.88 1znmA2 LYS 20 H -0.05 0.68 0.11 -0.55 8.42 8.61 1znmA2 LYS 20 HA -0.14 0.06 0.52 -0.75 4.32 4.00 1znmA2 LYS 20 HB2 -0.11 0.02 0.01 -0.04 1.87 1.75 1znmA2 LYS 20 HB3 -0.10 -0.02 0.07 -0.04 1.79 1.69 1znmA2 LYS 20 HG2 -0.09 0.18 0.12 -0.04 1.46 1.62 1znmA2 LYS 20 HG3 -0.09 0.08 0.12 -0.04 1.46 1.52 1znmA2 LYS 20 HD2 -0.14 0.00 -0.03 -0.04 1.69 1.48 1znmA2 LYS 20 HD3 -0.22 -0.06 -0.04 -0.04 1.68 1.32 1znmA2 LYS 20 HE2 -0.49 -0.05 -0.01 -0.04 2.99 2.40 1znmA2 LYS 20 HE3 -0.19 0.05 -0.04 -0.04 2.99 2.77 1znmA2 THR 21 H -0.01 0.49 -0.09 -0.55 8.28 8.12 1znmA2 THR 21 HA -0.02 0.04 0.35 -0.75 4.39 4.01 1znmA2 THR 21 HB 0.12 0.05 0.22 -0.04 4.32 4.68 1znmA2 THR 21 HG23 0.07 -0.01 -0.04 -0.04 1.22 1.19 1znmA2 HIS 22 H -0.10 0.13 -0.96 -0.55 8.41 6.94 1znmA2 HIS 22 HA -0.13 0.17 0.76 -0.75 4.63 4.67 1znmA2 HIS 22 HB2 -0.14 0.03 0.03 -0.04 3.26 3.15 1znmA2 HIS 22 HB3 -0.64 0.08 0.20 -0.04 3.20 2.80 1znmA2 HIS 22 HD2 0.10 0.04 -0.02 -0.04 6.97 7.05 1znmA2 HIS 22 HE1 0.70 -0.09 -0.05 -0.04 7.75 8.27 1znmA2 VAL 23 H -0.25 0.46 0.15 -0.55 8.24 8.05 1znmA2 VAL 23 HA -0.32 -0.07 0.37 -0.75 4.13 3.36 1znmA2 VAL 23 HB -0.05 -0.02 0.06 -0.04 2.12 2.07 1znmA2 VAL 23 HG13 -0.09 0.08 0.13 -0.04 0.97 1.05 1znmA2 VAL 23 HG23 -0.15 -0.02 -0.00 -0.04 0.95 0.73 1znmA2 LYS 24 H -0.22 0.26 -0.97 -0.55 8.42 6.94 1znmA2 LYS 24 HA -0.15 -0.03 0.21 -0.75 4.32 3.61 1znmA2 LYS 24 HB2 -0.15 0.13 -0.15 -0.04 1.87 1.65 1znmA2 LYS 24 HB3 -0.13 -0.02 -0.10 -0.04 1.79 1.49 1znmA2 LYS 24 HG2 -0.09 -0.06 0.00 -0.04 1.46 1.27 1znmA2 LYS 24 HG3 -0.11 -0.01 0.01 -0.04 1.46 1.31 1znmA2 LYS 24 HD2 -0.08 -0.10 -0.14 -0.04 1.69 1.33 1znmA2 LYS 24 HD3 -0.07 0.06 -0.00 -0.04 1.68 1.62 1znmA2 LYS 24 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.85 1znmA2 LYS 24 HE3 -0.05 -0.05 -0.03 -0.04 2.99 2.81 1znmA2 ILE 25 H -0.45 0.53 -0.59 -0.55 8.25 7.19 1znmA2 ILE 25 HA -0.17 0.15 0.60 -0.75 4.18 4.00 1znmA2 ILE 25 HB -0.59 -0.13 0.14 -0.04 1.89 1.28 1znmA2 ILE 25 HG12 -0.19 -0.02 0.03 -0.04 1.49 1.27 1znmA2 ILE 25 HG13 -0.27 -0.04 -0.02 -0.04 1.21 0.84 1znmA2 ILE 25 HG23 -0.06 0.00 -0.02 -0.04 0.93 0.81 1znmA2 ILE 25 HD13 -0.62 -0.04 0.08 -0.04 0.88 0.26 1znmA2 HIS 26 H -0.95 0.10 0.11 -0.55 8.41 7.13 1znmA2 HIS 26 HA -0.86 0.03 0.37 -0.75 4.63 3.41 1znmA2 HIS 26 HB2 -0.48 0.06 0.10 -0.04 3.26 2.90 1znmA2 HIS 26 HB3 -2.03 -0.02 0.13 -0.04 3.20 1.23 1znmA2 HIS 26 HD2 0.18 -0.05 0.07 -0.04 6.97 7.13 1znmA2 HIS 26 HE1 0.09 0.03 0.01 -0.04 7.75 7.85 1znmA2 THR 27 H -0.22 0.31 -0.85 -0.55 8.28 6.97 1znmA2 THR 27 HA -0.08 0.12 0.76 -0.75 4.39 4.44 1znmA2 THR 27 HB -0.10 -0.08 -0.15 -0.04 4.32 3.96 1znmA2 THR 27 HG23 -0.11 0.06 -0.25 -0.04 1.22 0.88 1znmA2 GLY 28 H -0.14 0.09 -0.34 -0.55 8.43 7.49 1znmA2 GLY 28 HA2 -0.06 0.02 0.47 -0.51 4.01 3.93 1znmA2 GLY 28 HA3 -0.08 0.03 0.36 -0.51 4.01 3.81