============================================================================= 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 24.672 6.506 -5.119 -99.200 -91.000 PHE 5 1.000 13.009 -3.832 0.753 -99.200 -91.000 PHE 11 1.000 21.230 2.870 0.505 -99.200 -91.000 PHE 15 1.000 32.344 -0.711 -0.249 -99.200 -91.000 HIS 20 0.900 21.246 -0.596 2.956 -99.200 -91.000 HIS 24 0.900 16.898 -3.235 1.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA24 PHE 2 H 0.03 0.96 -0.23 -0.55 8.34 8.55 1znmA24 PHE 2 HA 0.07 -0.02 0.08 -0.75 4.62 4.00 1znmA24 PHE 2 HB2 0.38 -0.09 -0.02 -0.04 3.15 3.38 1znmA24 PHE 2 HB3 0.19 0.07 0.06 -0.04 3.06 3.34 1znmA24 PHE 2 HD2 0.07 0.02 -0.19 -0.04 7.28 7.15 1znmA24 PHE 2 HE2 0.04 -0.07 -0.13 -0.04 7.38 7.17 1znmA24 PHE 2 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.29 1znmA24 GLN 3 H 0.46 0.21 0.08 -0.55 8.47 8.68 1znmA24 GLN 3 HA -0.48 -0.16 0.57 -0.75 4.36 3.54 1znmA24 GLN 3 HB2 -0.06 0.25 0.03 -0.04 2.15 2.33 1znmA24 GLN 3 HB3 -0.02 -0.08 -0.19 -0.04 2.02 1.69 1znmA24 GLN 3 HG2 -0.09 -0.00 -0.08 -0.04 2.40 2.18 1znmA24 GLN 3 HG3 -0.26 0.05 0.16 -0.04 2.39 2.30 1znmA24 GLN 3 HE21 -0.08 0.07 0.04 -0.04 6.97 6.97 1znmA24 GLN 3 HE22 -0.06 -0.05 0.03 -0.04 7.69 7.58 1znmA24 CYS 4 H -0.77 0.58 0.20 -0.55 8.50 7.96 1znmA24 CYS 4 HA -0.21 0.08 0.68 -0.75 4.58 4.38 1znmA24 CYS 4 HB2 -0.81 -0.06 -0.19 -0.04 2.97 1.86 1znmA24 CYS 4 HB3 -0.26 0.25 -0.21 -0.04 2.97 2.72 1znmA24 THR 5 H 0.20 0.05 0.12 -0.55 8.28 8.10 1znmA24 THR 5 HA 0.01 0.16 0.49 -0.75 4.39 4.29 1znmA24 THR 5 HB 0.08 -0.02 0.09 -0.04 4.32 4.43 1znmA24 THR 5 HG23 0.01 0.01 0.08 -0.04 1.22 1.27 1znmA24 PHE 6 H 0.15 0.02 0.13 -0.55 8.34 8.09 1znmA24 PHE 6 HA -0.07 0.33 0.80 -0.75 4.62 4.93 1znmA24 PHE 6 HB2 -0.01 0.07 -0.06 -0.04 3.15 3.11 1znmA24 PHE 6 HB3 -0.44 -0.11 0.16 -0.04 3.06 2.63 1znmA24 PHE 6 HD2 -0.57 -0.04 0.07 -0.04 7.28 6.69 1znmA24 PHE 6 HE2 -0.04 0.02 0.03 -0.04 7.38 7.35 1znmA24 PHE 6 HZ -0.00 0.05 0.05 -0.04 7.32 7.37 1znmA24 CYS 8 HA -0.06 -0.02 -0.01 -0.75 4.58 3.74 1znmA24 CYS 8 HB2 -0.01 0.02 0.04 -0.04 2.97 2.98 1znmA24 CYS 8 HB3 -0.04 -0.01 0.08 -0.04 2.97 2.95 1znmA24 CYS 9 H -0.00 0.31 0.67 -0.55 8.50 8.93 1znmA24 CYS 9 HA 0.10 0.06 0.46 -0.75 4.58 4.45 1znmA24 CYS 9 HB2 0.23 0.03 0.11 -0.04 2.97 3.30 1znmA24 CYS 9 HB3 0.15 0.08 0.28 -0.04 2.97 3.45 1znmA24 GLY 10 H 0.08 0.30 0.11 -0.55 8.43 8.37 1znmA24 GLY 10 HA2 0.01 -0.20 0.08 -0.51 4.01 3.39 1znmA24 GLY 10 HA3 -0.01 0.09 0.17 -0.51 4.01 3.76 1znmA24 LYS 11 H 0.16 -0.13 -0.34 -0.55 8.42 7.55 1znmA24 LYS 11 HA -0.01 0.18 0.40 -0.75 4.32 4.14 1znmA24 LYS 11 HB2 0.12 -0.11 0.01 -0.04 1.87 1.84 1znmA24 LYS 11 HB3 -0.04 0.00 0.07 -0.04 1.79 1.78 1znmA24 LYS 11 HG2 0.16 0.18 -0.03 -0.04 1.46 1.72 1znmA24 LYS 11 HG3 0.41 -0.03 0.00 -0.04 1.46 1.80 1znmA24 LYS 11 HD2 0.16 -0.01 0.05 -0.04 1.69 1.85 1znmA24 LYS 11 HD3 0.07 0.01 0.09 -0.04 1.68 1.80 1znmA24 LYS 11 HE2 0.15 -0.01 0.02 -0.04 2.99 3.10 1znmA24 LYS 11 HE3 0.09 -0.02 0.02 -0.04 2.99 3.05 1znmA24 ARG 12 H -0.07 0.17 0.14 -0.55 8.46 8.14 1znmA24 ARG 12 HA -0.36 0.10 0.93 -0.75 4.34 4.25 1znmA24 ARG 12 HB2 -0.08 0.08 -0.01 -0.04 1.90 1.85 1znmA24 ARG 12 HB3 -0.03 -0.04 0.10 -0.04 1.80 1.79 1znmA24 ARG 12 HG2 -0.01 -0.06 -0.18 -0.04 1.67 1.38 1znmA24 ARG 12 HG3 -0.05 0.10 -0.18 -0.04 1.67 1.51 1znmA24 ARG 12 HD2 -0.03 0.03 0.01 -0.04 3.22 3.19 1znmA24 ARG 12 HD3 -0.07 0.03 0.06 -0.04 3.22 3.19 1znmA24 PHE 13 H -0.22 0.22 -0.23 -0.55 8.34 7.55 1znmA24 PHE 13 HA -0.03 0.17 0.68 -0.75 4.62 4.70 1znmA24 PHE 13 HB2 0.18 -0.18 -0.17 -0.04 3.15 2.93 1znmA24 PHE 13 HB3 0.18 0.01 -0.17 -0.04 3.06 3.04 1znmA24 PHE 13 HD2 -0.06 0.08 -0.44 -0.04 7.28 6.82 1znmA24 PHE 13 HE2 -0.89 0.02 -0.13 -0.04 7.38 6.33 1znmA24 PHE 13 HZ 0.14 -0.09 -0.06 -0.04 7.32 7.27 1znmA24 SER 14 H 0.15 0.07 0.06 -0.55 8.46 8.19 1znmA24 SER 14 HA -0.00 0.23 0.75 -0.75 4.49 4.71 1znmA24 SER 14 HB2 0.07 0.03 0.04 -0.04 3.95 4.05 1znmA24 SER 14 HB3 0.06 -0.07 0.03 -0.04 3.93 3.91 1znmA24 LEU 15 H 0.09 0.02 0.11 -0.55 8.37 8.04 1znmA24 LEU 15 HA -0.29 0.27 0.61 -0.75 4.35 4.19 1znmA24 LEU 15 HB2 0.01 0.13 -0.36 -0.04 1.64 1.38 1znmA24 LEU 15 HB3 0.13 -0.17 -0.03 -0.04 1.64 1.52 1znmA24 LEU 15 HG 0.07 -0.23 0.17 -0.04 1.64 1.61 1znmA24 LEU 15 HD13 -0.13 0.09 0.15 -0.04 0.93 1.00 1znmA24 LEU 15 HD23 0.01 0.02 0.02 -0.04 0.89 0.91 1znmA24 ASP 16 H 0.23 0.26 0.14 -0.55 8.40 8.48 1znmA24 ASP 16 HA 0.38 0.10 0.38 -0.75 4.63 4.75 1znmA24 ASP 16 HB2 0.28 0.10 0.14 -0.04 2.71 3.20 1znmA24 ASP 16 HB3 0.19 -0.04 0.20 -0.04 2.70 3.01 1znmA24 PHE 17 H 0.25 0.14 -0.10 -0.55 8.34 8.08 1znmA24 PHE 17 HA 0.01 0.10 0.37 -0.75 4.62 4.35 1znmA24 PHE 17 HB2 0.01 0.07 0.11 -0.04 3.15 3.30 1znmA24 PHE 17 HB3 0.02 -0.09 0.09 -0.04 3.06 3.03 1znmA24 PHE 17 HD2 0.00 -0.05 -0.03 -0.04 7.28 7.17 1znmA24 PHE 17 HE2 0.00 0.03 -0.04 -0.04 7.38 7.33 1znmA24 PHE 17 HZ -0.00 0.05 -0.04 -0.04 7.32 7.29 1znmA24 ASN 18 H 0.22 0.04 -0.24 -0.55 8.53 8.01 1znmA24 ASN 18 HA -0.36 0.11 0.41 -0.75 4.76 4.17 1znmA24 ASN 18 HB2 0.16 -0.10 0.15 -0.04 2.88 3.04 1znmA24 ASN 18 HB3 0.06 -0.10 0.06 -0.04 2.79 2.77 1znmA24 ASN 18 HD21 0.11 -0.07 0.04 -0.04 7.03 7.08 1znmA24 ASN 18 HD22 0.13 0.08 0.01 -0.04 7.74 7.92 1znmA24 LEU 19 H 0.02 0.29 -0.54 -0.55 8.37 7.60 1znmA24 LEU 19 HA -0.44 -0.03 0.42 -0.75 4.35 3.54 1znmA24 LEU 19 HB2 0.45 0.04 -0.15 -0.04 1.64 1.94 1znmA24 LEU 19 HB3 0.00 0.07 0.30 -0.04 1.64 1.97 1znmA24 LEU 19 HG -0.58 -0.01 -0.06 -0.04 1.64 0.95 1znmA24 LEU 19 HD13 -0.23 -0.01 -0.24 -0.04 0.93 0.41 1znmA24 LEU 19 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1znmA24 LYS 20 H -0.14 0.65 0.12 -0.55 8.42 8.49 1znmA24 LYS 20 HA -0.19 0.06 0.51 -0.75 4.32 3.94 1znmA24 LYS 20 HB2 -0.10 0.01 0.12 -0.04 1.87 1.86 1znmA24 LYS 20 HB3 -0.13 0.05 -0.01 -0.04 1.79 1.67 1znmA24 LYS 20 HG2 -0.12 0.01 -0.01 -0.04 1.46 1.31 1znmA24 LYS 20 HG3 -0.11 -0.01 -0.01 -0.04 1.46 1.29 1znmA24 LYS 20 HD2 -0.06 0.02 -0.03 -0.04 1.69 1.58 1znmA24 LYS 20 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.54 1znmA24 LYS 20 HE2 -0.08 0.01 -0.08 -0.04 2.99 2.80 1znmA24 LYS 20 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.88 1znmA24 THR 21 H -0.31 0.51 -0.04 -0.55 8.28 7.89 1znmA24 THR 21 HA -0.24 0.03 0.33 -0.75 4.39 3.76 1znmA24 THR 21 HB -0.56 0.08 0.21 -0.04 4.32 4.02 1znmA24 THR 21 HG23 -0.27 -0.01 -0.05 -0.04 1.22 0.84 1znmA24 HIS 22 H -0.24 0.10 -1.09 -0.55 8.41 6.63 1znmA24 HIS 22 HA -0.20 0.17 0.76 -0.75 4.63 4.60 1znmA24 HIS 22 HB2 -0.21 0.04 0.03 -0.04 3.26 3.08 1znmA24 HIS 22 HB3 -0.70 0.09 0.19 -0.04 3.20 2.73 1znmA24 HIS 22 HD2 0.08 0.04 -0.01 -0.04 6.97 7.03 1znmA24 HIS 22 HE1 0.68 -0.10 -0.05 -0.04 7.75 8.24 1znmA24 VAL 23 H -0.30 0.45 0.16 -0.55 8.24 8.00 1znmA24 VAL 23 HA -0.32 -0.07 0.37 -0.75 4.13 3.36 1znmA24 VAL 23 HB -0.07 -0.02 0.06 -0.04 2.12 2.04 1znmA24 VAL 23 HG13 -0.11 0.04 0.11 -0.04 0.97 0.97 1znmA24 VAL 23 HG23 -0.20 0.00 0.01 -0.04 0.95 0.73 1znmA24 LYS 24 H -0.27 0.31 -0.91 -0.55 8.42 6.99 1znmA24 LYS 24 HA -0.17 -0.04 0.23 -0.75 4.32 3.58 1znmA24 LYS 24 HB2 -0.17 0.09 0.03 -0.04 1.87 1.77 1znmA24 LYS 24 HB3 -0.22 0.12 -0.14 -0.04 1.79 1.52 1znmA24 LYS 24 HG2 -0.14 0.02 -0.28 -0.04 1.46 1.01 1znmA24 LYS 24 HG3 -0.12 -0.06 0.00 -0.04 1.46 1.25 1znmA24 LYS 24 HD2 -0.11 -0.06 -0.03 -0.04 1.69 1.45 1znmA24 LYS 24 HD3 -0.13 0.09 -0.03 -0.04 1.68 1.57 1znmA24 LYS 24 HE2 -0.08 0.00 -0.03 -0.04 2.99 2.84 1znmA24 LYS 24 HE3 -0.08 -0.00 -0.04 -0.04 2.99 2.82 1znmA24 ILE 25 H -0.47 0.57 -0.55 -0.55 8.25 7.25 1znmA24 ILE 25 HA -0.17 0.19 0.56 -0.75 4.18 4.00 1znmA24 ILE 25 HB -0.59 -0.15 0.15 -0.04 1.89 1.26 1znmA24 ILE 25 HG12 -0.21 -0.03 0.04 -0.04 1.49 1.25 1znmA24 ILE 25 HG13 -0.30 -0.03 0.01 -0.04 1.21 0.84 1znmA24 ILE 25 HG23 -0.05 0.01 -0.01 -0.04 0.93 0.84 1znmA24 ILE 25 HD13 -0.65 -0.05 0.08 -0.04 0.88 0.22 1znmA24 HIS 26 H -0.96 0.09 0.10 -0.55 8.41 7.10 1znmA24 HIS 26 HA -0.75 0.03 0.36 -0.75 4.63 3.51 1znmA24 HIS 26 HB2 -0.53 0.06 0.09 -0.04 3.26 2.85 1znmA24 HIS 26 HB3 -2.25 -0.03 0.13 -0.04 3.20 1.01 1znmA24 HIS 26 HD2 0.17 -0.04 0.08 -0.04 6.97 7.13 1znmA24 HIS 26 HE1 0.12 0.04 0.02 -0.04 7.75 7.88 1znmA24 THR 27 H -0.24 0.31 -0.89 -0.55 8.28 6.92 1znmA24 THR 27 HA -0.11 0.09 0.71 -0.75 4.39 4.32 1znmA24 THR 27 HB -0.09 -0.06 0.00 -0.04 4.32 4.13 1znmA24 THR 27 HG23 -0.12 0.03 -0.18 -0.04 1.22 0.90 1znmA24 GLY 28 H -0.15 0.14 -0.25 -0.55 8.43 7.62 1znmA24 GLY 28 HA2 -0.06 0.09 0.71 -0.51 4.01 4.25 1znmA24 GLY 28 HA3 -0.09 0.03 0.31 -0.51 4.01 3.75