============================================================================= 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 26.891 -6.416 -0.155 -99.200 -91.000 PHE 5 1.000 14.688 2.422 7.114 -99.200 -91.000 PHE 11 1.000 21.068 -1.589 -0.454 -99.200 -91.000 PHE 15 1.000 32.454 3.744 -3.267 -99.200 -91.000 HIS 20 0.900 19.945 2.501 -0.497 -99.200 -91.000 HIS 24 0.900 17.295 3.344 3.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA16 PHE 2 H 0.03 0.96 -0.21 -0.55 8.34 8.57 1znmA16 PHE 2 HA 0.07 -0.02 0.09 -0.75 4.62 4.01 1znmA16 PHE 2 HB2 0.38 -0.09 -0.02 -0.04 3.15 3.38 1znmA16 PHE 2 HB3 0.19 0.07 0.05 -0.04 3.06 3.33 1znmA16 PHE 2 HD2 0.08 0.02 -0.19 -0.04 7.28 7.15 1znmA16 PHE 2 HE2 0.04 -0.08 -0.15 -0.04 7.38 7.16 1znmA16 PHE 2 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1znmA16 GLN 3 H 0.47 0.21 0.08 -0.55 8.47 8.68 1znmA16 GLN 3 HA -0.49 -0.18 0.57 -0.75 4.36 3.52 1znmA16 GLN 3 HB2 -0.05 0.27 -0.05 -0.04 2.15 2.28 1znmA16 GLN 3 HB3 -0.03 -0.07 -0.17 -0.04 2.02 1.72 1znmA16 GLN 3 HG2 -0.13 0.16 -0.09 -0.04 2.40 2.30 1znmA16 GLN 3 HG3 -0.24 -0.02 0.21 -0.04 2.39 2.31 1znmA16 GLN 3 HE21 -0.06 0.08 0.03 -0.04 6.97 6.97 1znmA16 GLN 3 HE22 -0.04 -0.05 0.01 -0.04 7.69 7.57 1znmA16 CYS 4 H -0.78 0.59 0.21 -0.55 8.50 7.98 1znmA16 CYS 4 HA -0.18 0.08 0.68 -0.75 4.58 4.40 1znmA16 CYS 4 HB2 -0.79 -0.06 -0.19 -0.04 2.97 1.89 1znmA16 CYS 4 HB3 -0.24 0.22 -0.20 -0.04 2.97 2.71 1znmA16 THR 5 H 0.20 0.05 0.11 -0.55 8.28 8.09 1znmA16 THR 5 HA 0.01 0.16 0.49 -0.75 4.39 4.30 1znmA16 THR 5 HB 0.08 -0.02 0.05 -0.04 4.32 4.39 1znmA16 THR 5 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1znmA16 PHE 6 H 0.15 0.02 0.13 -0.55 8.34 8.09 1znmA16 PHE 6 HA -0.07 0.33 0.80 -0.75 4.62 4.93 1znmA16 PHE 6 HB2 -0.03 0.07 -0.06 -0.04 3.15 3.08 1znmA16 PHE 6 HB3 -0.47 -0.11 0.16 -0.04 3.06 2.60 1znmA16 PHE 6 HD2 -0.52 -0.04 0.07 -0.04 7.28 6.75 1znmA16 PHE 6 HE2 -0.04 0.02 0.03 -0.04 7.38 7.35 1znmA16 PHE 6 HZ -0.01 0.04 0.05 -0.04 7.32 7.36 1znmA16 CYS 8 HA -0.06 -0.02 -0.01 -0.75 4.58 3.74 1znmA16 CYS 8 HB2 -0.01 0.02 0.04 -0.04 2.97 2.98 1znmA16 CYS 8 HB3 -0.04 -0.01 0.07 -0.04 2.97 2.95 1znmA16 CYS 9 H 0.00 0.30 0.29 -0.55 8.50 8.54 1znmA16 CYS 9 HA 0.11 0.06 0.45 -0.75 4.58 4.44 1znmA16 CYS 9 HB2 0.24 0.03 0.09 -0.04 2.97 3.29 1znmA16 CYS 9 HB3 0.16 0.06 0.25 -0.04 2.97 3.40 1znmA16 GLY 10 H 0.09 0.30 0.13 -0.55 8.43 8.40 1znmA16 GLY 10 HA2 0.02 -0.20 0.09 -0.51 4.01 3.40 1znmA16 GLY 10 HA3 -0.01 0.09 0.18 -0.51 4.01 3.77 1znmA16 LYS 11 H 0.16 -0.13 -0.35 -0.55 8.42 7.54 1znmA16 LYS 11 HA -0.01 0.18 0.41 -0.75 4.32 4.15 1znmA16 LYS 11 HB2 0.17 -0.11 0.01 -0.04 1.87 1.90 1znmA16 LYS 11 HB3 -0.07 0.03 0.04 -0.04 1.79 1.74 1znmA16 LYS 11 HG2 0.11 0.15 0.02 -0.04 1.46 1.70 1znmA16 LYS 11 HG3 0.33 -0.03 0.00 -0.04 1.46 1.72 1znmA16 LYS 11 HD2 0.20 -0.00 0.03 -0.04 1.69 1.87 1znmA16 LYS 11 HD3 0.11 -0.01 0.07 -0.04 1.68 1.81 1znmA16 LYS 11 HE2 0.05 -0.03 0.07 -0.04 2.99 3.04 1znmA16 LYS 11 HE3 0.07 0.08 0.04 -0.04 2.99 3.13 1znmA16 ARG 12 H -0.08 0.16 0.14 -0.55 8.46 8.14 1znmA16 ARG 12 HA -0.37 0.09 0.93 -0.75 4.34 4.24 1znmA16 ARG 12 HB2 -0.06 -0.01 0.08 -0.04 1.90 1.86 1znmA16 ARG 12 HB3 -0.03 -0.00 -0.08 -0.04 1.80 1.65 1znmA16 ARG 12 HG2 -0.09 0.08 0.08 -0.04 1.67 1.70 1znmA16 ARG 12 HG3 -0.11 0.08 0.00 -0.04 1.67 1.59 1znmA16 ARG 12 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.10 1znmA16 ARG 12 HD3 -0.04 0.01 0.01 -0.04 3.22 3.17 1znmA16 PHE 13 H -0.20 0.23 -0.24 -0.55 8.34 7.58 1znmA16 PHE 13 HA -0.02 0.17 0.69 -0.75 4.62 4.70 1znmA16 PHE 13 HB2 0.18 -0.18 -0.19 -0.04 3.15 2.92 1znmA16 PHE 13 HB3 0.19 0.02 -0.19 -0.04 3.06 3.04 1znmA16 PHE 13 HD2 -0.05 0.09 -0.45 -0.04 7.28 6.83 1znmA16 PHE 13 HE2 -0.85 0.02 -0.14 -0.04 7.38 6.36 1znmA16 PHE 13 HZ 0.17 -0.09 -0.07 -0.04 7.32 7.29 1znmA16 SER 14 H 0.15 0.07 0.04 -0.55 8.46 8.17 1znmA16 SER 14 HA -0.01 0.22 0.71 -0.75 4.49 4.65 1znmA16 SER 14 HB2 0.01 0.05 0.03 -0.04 3.95 4.01 1znmA16 SER 14 HB3 0.05 0.06 0.02 -0.04 3.93 4.02 1znmA16 LEU 15 H 0.07 -0.00 0.12 -0.55 8.37 8.01 1znmA16 LEU 15 HA -0.29 0.31 0.71 -0.75 4.35 4.32 1znmA16 LEU 15 HB2 0.00 0.07 -0.24 -0.04 1.64 1.44 1znmA16 LEU 15 HB3 0.10 -0.17 0.00 -0.04 1.64 1.53 1znmA16 LEU 15 HG 0.03 -0.22 0.18 -0.04 1.64 1.59 1znmA16 LEU 15 HD13 -0.16 0.07 0.11 -0.04 0.93 0.90 1znmA16 LEU 15 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1znmA16 ASP 16 H 0.23 0.25 0.14 -0.55 8.40 8.47 1znmA16 ASP 16 HA 0.41 0.11 0.39 -0.75 4.63 4.78 1znmA16 ASP 16 HB2 0.30 0.10 0.14 -0.04 2.71 3.21 1znmA16 ASP 16 HB3 0.20 -0.04 0.20 -0.04 2.70 3.02 1znmA16 PHE 17 H 0.27 0.13 -0.09 -0.55 8.34 8.10 1znmA16 PHE 17 HA 0.01 0.11 0.37 -0.75 4.62 4.35 1znmA16 PHE 17 HB2 0.02 0.02 0.13 -0.04 3.15 3.27 1znmA16 PHE 17 HB3 0.02 -0.05 0.07 -0.04 3.06 3.05 1znmA16 PHE 17 HD2 0.00 -0.02 0.01 -0.04 7.28 7.23 1znmA16 PHE 17 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1znmA16 PHE 17 HZ -0.00 0.04 -0.01 -0.04 7.32 7.31 1znmA16 ASN 18 H 0.17 0.03 -0.22 -0.55 8.53 7.96 1znmA16 ASN 18 HA -0.11 0.11 0.40 -0.75 4.76 4.41 1znmA16 ASN 18 HB2 0.08 -0.24 0.14 -0.04 2.88 2.82 1znmA16 ASN 18 HB3 0.04 0.10 0.12 -0.04 2.79 3.01 1znmA16 ASN 18 HD21 0.10 0.05 -0.01 -0.04 7.03 7.14 1znmA16 ASN 18 HD22 0.03 0.08 0.01 -0.04 7.74 7.82 1znmA16 LEU 19 H 0.09 0.28 -0.56 -0.55 8.37 7.63 1znmA16 LEU 19 HA -0.39 -0.03 0.40 -0.75 4.35 3.57 1znmA16 LEU 19 HB2 0.47 0.08 -0.11 -0.04 1.64 2.03 1znmA16 LEU 19 HB3 0.04 0.07 0.30 -0.04 1.64 2.00 1znmA16 LEU 19 HG -0.56 -0.01 -0.06 -0.04 1.64 0.96 1znmA16 LEU 19 HD13 -0.21 -0.01 -0.24 -0.04 0.93 0.43 1znmA16 LEU 19 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1znmA16 LYS 20 H -0.07 0.66 0.12 -0.55 8.42 8.56 1znmA16 LYS 20 HA -0.16 0.05 0.50 -0.75 4.32 3.95 1znmA16 LYS 20 HB2 -0.06 0.06 0.14 -0.04 1.87 1.97 1znmA16 LYS 20 HB3 -0.09 0.03 -0.03 -0.04 1.79 1.66 1znmA16 LYS 20 HG2 -0.09 -0.05 -0.04 -0.04 1.46 1.24 1znmA16 LYS 20 HG3 -0.04 0.00 -0.01 -0.04 1.46 1.38 1znmA16 LYS 20 HD2 -0.09 0.02 -0.01 -0.04 1.69 1.57 1znmA16 LYS 20 HD3 -0.10 -0.01 -0.05 -0.04 1.68 1.49 1znmA16 LYS 20 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.85 1znmA16 LYS 20 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.88 1znmA16 THR 21 H -0.20 0.54 -0.05 -0.55 8.28 8.02 1znmA16 THR 21 HA -0.21 0.03 0.33 -0.75 4.39 3.79 1znmA16 THR 21 HB -0.27 0.06 0.21 -0.04 4.32 4.27 1znmA16 THR 21 HG23 -0.18 -0.01 -0.11 -0.04 1.22 0.89 1znmA16 HIS 22 H -0.19 0.13 -1.04 -0.55 8.41 6.76 1znmA16 HIS 22 HA -0.19 0.16 0.76 -0.75 4.63 4.62 1znmA16 HIS 22 HB2 -0.19 0.03 0.03 -0.04 3.26 3.10 1znmA16 HIS 22 HB3 -0.68 0.09 0.20 -0.04 3.20 2.76 1znmA16 HIS 22 HD2 0.08 0.04 -0.01 -0.04 6.97 7.03 1znmA16 HIS 22 HE1 0.69 -0.10 -0.05 -0.04 7.75 8.24 1znmA16 VAL 23 H -0.29 0.46 0.16 -0.55 8.24 8.02 1znmA16 VAL 23 HA -0.32 -0.07 0.37 -0.75 4.13 3.35 1znmA16 VAL 23 HB -0.07 -0.03 0.05 -0.04 2.12 2.04 1znmA16 VAL 23 HG13 -0.11 0.07 0.11 -0.04 0.97 1.01 1znmA16 VAL 23 HG23 -0.18 -0.02 0.01 -0.04 0.95 0.72 1znmA16 LYS 24 H -0.25 0.31 -0.92 -0.55 8.42 7.01 1znmA16 LYS 24 HA -0.16 -0.05 0.22 -0.75 4.32 3.58 1znmA16 LYS 24 HB2 -0.19 0.31 -0.03 -0.04 1.87 1.92 1znmA16 LYS 24 HB3 -0.18 0.04 -0.12 -0.04 1.79 1.48 1znmA16 LYS 24 HG2 -0.11 -0.08 0.03 -0.04 1.46 1.26 1znmA16 LYS 24 HG3 -0.12 -0.04 -0.03 -0.04 1.46 1.23 1znmA16 LYS 24 HD2 -0.11 -0.03 -0.03 -0.04 1.69 1.47 1znmA16 LYS 24 HD3 -0.11 0.04 -0.05 -0.04 1.68 1.51 1znmA16 LYS 24 HE2 -0.07 0.07 -0.02 -0.04 2.99 2.93 1znmA16 LYS 24 HE3 -0.07 -0.05 -0.03 -0.04 2.99 2.80 1znmA16 ILE 25 H -0.46 0.55 -0.57 -0.55 8.25 7.23 1znmA16 ILE 25 HA -0.17 0.14 0.56 -0.75 4.18 3.97 1znmA16 ILE 25 HB -0.57 -0.14 0.15 -0.04 1.89 1.28 1znmA16 ILE 25 HG12 -0.20 -0.02 0.04 -0.04 1.49 1.26 1znmA16 ILE 25 HG13 -0.30 -0.02 0.00 -0.04 1.21 0.86 1znmA16 ILE 25 HG23 -0.05 0.00 -0.03 -0.04 0.93 0.81 1znmA16 ILE 25 HD13 -0.65 -0.04 0.07 -0.04 0.88 0.22 1znmA16 HIS 26 H -0.92 0.10 0.11 -0.55 8.41 7.15 1znmA16 HIS 26 HA -0.67 0.02 0.36 -0.75 4.63 3.59 1znmA16 HIS 26 HB2 -0.44 0.06 0.09 -0.04 3.26 2.93 1znmA16 HIS 26 HB3 -1.77 -0.02 0.12 -0.04 3.20 1.49 1znmA16 HIS 26 HD2 0.18 -0.04 0.07 -0.04 6.97 7.14 1znmA16 HIS 26 HE1 0.12 0.04 0.01 -0.04 7.75 7.88 1znmA16 THR 27 H -0.21 0.32 -0.88 -0.55 8.28 6.96 1znmA16 THR 27 HA -0.10 0.10 0.71 -0.75 4.39 4.35 1znmA16 THR 27 HB -0.08 -0.05 -0.01 -0.04 4.32 4.13 1znmA16 THR 27 HG23 -0.10 -0.04 -0.23 -0.04 1.22 0.81 1znmA16 GLY 28 H -0.14 0.12 -0.27 -0.55 8.43 7.60 1znmA16 GLY 28 HA2 -0.07 -0.04 0.30 -0.51 4.01 3.69 1znmA16 GLY 28 HA3 -0.05 0.07 0.56 -0.51 4.01 4.08