============================================================================= 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 19.148 -0.157 -7.903 -99.200 -91.000 PHE 5 1.000 27.643 -4.766 5.629 -99.200 -91.000 PHE 11 1.000 19.927 -1.015 -0.428 -99.200 -91.000 PHE 15 1.000 20.576 11.199 -4.328 -99.200 -91.000 HIS 20 0.900 21.097 0.923 3.102 -99.200 -91.000 HIS 24 0.900 25.151 -1.735 4.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1znmA18 PHE 2 H 0.06 0.91 -0.14 -0.55 8.34 8.62 1znmA18 PHE 2 HA 0.07 -0.02 0.10 -0.75 4.62 4.01 1znmA18 PHE 2 HB2 0.37 -0.10 -0.04 -0.04 3.15 3.35 1znmA18 PHE 2 HB3 0.20 0.06 0.06 -0.04 3.06 3.34 1znmA18 PHE 2 HD2 0.07 0.02 -0.19 -0.04 7.28 7.14 1znmA18 PHE 2 HE2 0.04 -0.08 -0.15 -0.04 7.38 7.15 1znmA18 PHE 2 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 1znmA18 GLN 3 H 0.46 0.20 0.07 -0.55 8.47 8.65 1znmA18 GLN 3 HA -0.45 -0.10 0.57 -0.75 4.36 3.63 1znmA18 GLN 3 HB2 0.00 0.07 -0.62 -0.04 2.15 1.56 1znmA18 GLN 3 HB3 -0.07 0.01 -0.12 -0.04 2.02 1.80 1znmA18 GLN 3 HG2 -0.20 0.08 0.16 -0.04 2.40 2.40 1znmA18 GLN 3 HG3 -0.11 0.02 0.21 -0.04 2.39 2.48 1znmA18 GLN 3 HE21 -0.04 -0.00 0.04 -0.04 6.97 6.92 1znmA18 GLN 3 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.60 1znmA18 CYS 4 H -0.77 0.55 0.22 -0.55 8.50 7.96 1znmA18 CYS 4 HA -0.25 0.08 0.70 -0.75 4.58 4.35 1znmA18 CYS 4 HB2 -0.87 -0.04 -0.15 -0.04 2.97 1.87 1znmA18 CYS 4 HB3 -0.26 0.19 -0.16 -0.04 2.97 2.70 1znmA18 THR 5 H 0.20 0.05 0.13 -0.55 8.28 8.11 1znmA18 THR 5 HA 0.01 0.15 0.49 -0.75 4.39 4.29 1znmA18 THR 5 HB 0.08 -0.02 0.03 -0.04 4.32 4.37 1znmA18 THR 5 HG23 0.01 -0.00 0.08 -0.04 1.22 1.27 1znmA18 PHE 6 H 0.15 0.02 0.14 -0.55 8.34 8.10 1znmA18 PHE 6 HA -0.06 0.33 0.80 -0.75 4.62 4.93 1znmA18 PHE 6 HB2 0.02 0.07 -0.05 -0.04 3.15 3.15 1znmA18 PHE 6 HB3 -0.42 -0.12 0.17 -0.04 3.06 2.65 1znmA18 PHE 6 HD2 -0.67 -0.04 0.07 -0.04 7.28 6.60 1znmA18 PHE 6 HE2 -0.03 0.03 0.03 -0.04 7.38 7.37 1znmA18 PHE 6 HZ 0.01 0.05 0.06 -0.04 7.32 7.40 1znmA18 CYS 8 HA -0.06 -0.02 -0.01 -0.75 4.58 3.74 1znmA18 CYS 8 HB2 -0.02 0.02 0.04 -0.04 2.97 2.98 1znmA18 CYS 8 HB3 -0.05 -0.01 0.08 -0.04 2.97 2.95 1znmA18 CYS 9 H -0.02 0.31 0.71 -0.55 8.50 8.95 1znmA18 CYS 9 HA 0.10 0.06 0.47 -0.75 4.58 4.46 1znmA18 CYS 9 HB2 0.23 0.03 0.11 -0.04 2.97 3.29 1znmA18 CYS 9 HB3 0.14 0.08 0.28 -0.04 2.97 3.43 1znmA18 GLY 10 H 0.08 0.29 0.12 -0.55 8.43 8.38 1znmA18 GLY 10 HA2 0.02 -0.21 0.08 -0.51 4.01 3.39 1znmA18 GLY 10 HA3 -0.01 0.09 0.17 -0.51 4.01 3.75 1znmA18 LYS 11 H 0.16 -0.12 -0.32 -0.55 8.42 7.59 1znmA18 LYS 11 HA -0.01 0.19 0.46 -0.75 4.32 4.21 1znmA18 LYS 11 HB2 0.30 -0.09 0.01 -0.04 1.87 2.05 1znmA18 LYS 11 HB3 -0.03 0.04 -0.02 -0.04 1.79 1.74 1znmA18 LYS 11 HG2 0.10 -0.03 0.09 -0.04 1.46 1.58 1znmA18 LYS 11 HG3 0.10 0.13 0.04 -0.04 1.46 1.69 1znmA18 LYS 11 HD2 0.27 -0.00 -0.00 -0.04 1.69 1.92 1znmA18 LYS 11 HD3 0.43 -0.03 0.00 -0.04 1.68 2.04 1znmA18 LYS 11 HE2 0.14 -0.01 0.01 -0.04 2.99 3.09 1znmA18 LYS 11 HE3 0.11 -0.01 0.02 -0.04 2.99 3.08 1znmA18 ARG 12 H -0.05 0.15 0.14 -0.55 8.46 8.14 1znmA18 ARG 12 HA -0.32 0.10 0.86 -0.75 4.34 4.22 1znmA18 ARG 12 HB2 -0.03 -0.03 0.12 -0.04 1.90 1.91 1znmA18 ARG 12 HB3 -0.03 0.05 -0.08 -0.04 1.80 1.69 1znmA18 ARG 12 HG2 -0.07 0.05 0.04 -0.04 1.67 1.65 1znmA18 ARG 12 HG3 -0.12 0.08 -0.11 -0.04 1.67 1.49 1znmA18 ARG 12 HD2 -0.04 0.05 -0.02 -0.04 3.22 3.17 1znmA18 ARG 12 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.12 1znmA18 PHE 13 H -0.15 0.23 -0.22 -0.55 8.34 7.65 1znmA18 PHE 13 HA -0.04 0.17 0.68 -0.75 4.62 4.68 1znmA18 PHE 13 HB2 0.16 -0.19 -0.17 -0.04 3.15 2.92 1znmA18 PHE 13 HB3 0.18 0.02 -0.18 -0.04 3.06 3.04 1znmA18 PHE 13 HD2 -0.07 0.09 -0.45 -0.04 7.28 6.81 1znmA18 PHE 13 HE2 -0.90 0.02 -0.14 -0.04 7.38 6.32 1znmA18 PHE 13 HZ 0.15 -0.09 -0.05 -0.04 7.32 7.29 1znmA18 SER 14 H 0.14 0.07 0.02 -0.55 8.46 8.14 1znmA18 SER 14 HA -0.01 0.21 0.69 -0.75 4.49 4.63 1znmA18 SER 14 HB2 0.04 0.08 0.01 -0.04 3.95 4.04 1znmA18 SER 14 HB3 0.05 -0.16 0.19 -0.04 3.93 3.96 1znmA18 LEU 15 H 0.06 -0.01 0.12 -0.55 8.37 7.99 1znmA18 LEU 15 HA -0.30 0.34 0.79 -0.75 4.35 4.41 1znmA18 LEU 15 HB2 0.02 -0.02 0.15 -0.04 1.64 1.76 1znmA18 LEU 15 HB3 -0.03 0.15 -0.15 -0.04 1.64 1.57 1znmA18 LEU 15 HG 0.14 -0.36 -0.13 -0.04 1.64 1.25 1znmA18 LEU 15 HD13 0.15 -0.00 0.02 -0.04 0.93 1.06 1znmA18 LEU 15 HD23 0.08 0.04 -0.01 -0.04 0.89 0.95 1znmA18 ASP 16 H 0.23 0.25 0.14 -0.55 8.40 8.46 1znmA18 ASP 16 HA 0.41 0.11 0.38 -0.75 4.63 4.78 1znmA18 ASP 16 HB2 0.29 0.10 0.14 -0.04 2.71 3.20 1znmA18 ASP 16 HB3 0.19 -0.04 0.20 -0.04 2.70 3.02 1znmA18 PHE 17 H 0.27 0.13 -0.08 -0.55 8.34 8.10 1znmA18 PHE 17 HA 0.01 0.10 0.36 -0.75 4.62 4.34 1znmA18 PHE 17 HB2 0.02 0.02 0.13 -0.04 3.15 3.28 1znmA18 PHE 17 HB3 0.01 -0.07 0.08 -0.04 3.06 3.04 1znmA18 PHE 17 HD2 0.00 -0.02 0.01 -0.04 7.28 7.23 1znmA18 PHE 17 HE2 -0.01 0.03 -0.01 -0.04 7.38 7.36 1znmA18 PHE 17 HZ -0.01 0.04 -0.01 -0.04 7.32 7.30 1znmA18 ASN 18 H 0.15 0.03 -0.22 -0.55 8.53 7.94 1znmA18 ASN 18 HA -0.14 0.11 0.38 -0.75 4.76 4.35 1znmA18 ASN 18 HB2 0.07 -0.10 0.15 -0.04 2.88 2.97 1znmA18 ASN 18 HB3 0.05 -0.13 0.04 -0.04 2.79 2.71 1znmA18 ASN 18 HD21 0.06 -0.11 0.05 -0.04 7.03 7.00 1znmA18 ASN 18 HD22 0.05 0.09 0.02 -0.04 7.74 7.85 1znmA18 LEU 19 H 0.08 0.31 -0.52 -0.55 8.37 7.69 1znmA18 LEU 19 HA -0.38 -0.04 0.38 -0.75 4.35 3.56 1znmA18 LEU 19 HB2 0.46 0.08 -0.08 -0.04 1.64 2.06 1znmA18 LEU 19 HB3 0.03 0.07 0.29 -0.04 1.64 1.99 1znmA18 LEU 19 HG -0.57 -0.01 -0.06 -0.04 1.64 0.95 1znmA18 LEU 19 HD13 -0.20 0.00 -0.25 -0.04 0.93 0.45 1znmA18 LEU 19 HD23 0.11 -0.02 -0.03 -0.04 0.89 0.91 1znmA18 LYS 20 H -0.08 0.63 0.10 -0.55 8.42 8.52 1znmA18 LYS 20 HA -0.16 0.05 0.50 -0.75 4.32 3.95 1znmA18 LYS 20 HB2 -0.07 -0.02 0.08 -0.04 1.87 1.83 1znmA18 LYS 20 HB3 -0.08 0.05 0.09 -0.04 1.79 1.80 1znmA18 LYS 20 HG2 -0.08 0.03 -0.10 -0.04 1.46 1.26 1znmA18 LYS 20 HG3 -0.11 -0.03 0.03 -0.04 1.46 1.31 1znmA18 LYS 20 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 1znmA18 LYS 20 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.58 1znmA18 LYS 20 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.85 1znmA18 LYS 20 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 1znmA18 THR 21 H -0.22 0.57 -0.04 -0.55 8.28 8.04 1znmA18 THR 21 HA -0.23 0.02 0.33 -0.75 4.39 3.77 1znmA18 THR 21 HB -0.31 0.06 0.19 -0.04 4.32 4.22 1znmA18 THR 21 HG23 -0.20 -0.01 -0.04 -0.04 1.22 0.92 1znmA18 HIS 22 H -0.20 0.13 -1.07 -0.55 8.41 6.72 1znmA18 HIS 22 HA -0.20 0.16 0.78 -0.75 4.63 4.61 1znmA18 HIS 22 HB2 -0.22 0.02 0.03 -0.04 3.26 3.06 1znmA18 HIS 22 HB3 -0.71 0.10 0.21 -0.04 3.20 2.76 1znmA18 HIS 22 HD2 0.07 0.03 -0.02 -0.04 6.97 7.02 1znmA18 HIS 22 HE1 0.70 -0.11 -0.05 -0.04 7.75 8.26 1znmA18 VAL 23 H -0.29 0.47 0.18 -0.55 8.24 8.05 1znmA18 VAL 23 HA -0.30 -0.07 0.38 -0.75 4.13 3.38 1znmA18 VAL 23 HB -0.06 -0.02 0.06 -0.04 2.12 2.06 1znmA18 VAL 23 HG13 -0.08 0.06 0.12 -0.04 0.97 1.03 1znmA18 VAL 23 HG23 -0.18 -0.01 0.01 -0.04 0.95 0.73 1znmA18 LYS 24 H -0.25 0.32 -0.90 -0.55 8.42 7.04 1znmA18 LYS 24 HA -0.17 -0.04 0.23 -0.75 4.32 3.59 1znmA18 LYS 24 HB2 -0.17 0.18 0.04 -0.04 1.87 1.88 1znmA18 LYS 24 HB3 -0.21 0.11 -0.13 -0.04 1.79 1.52 1znmA18 LYS 24 HG2 -0.13 0.00 -0.10 -0.04 1.46 1.19 1znmA18 LYS 24 HG3 -0.13 -0.04 0.03 -0.04 1.46 1.28 1znmA18 LYS 24 HD2 -0.10 -0.02 -0.04 -0.04 1.69 1.48 1znmA18 LYS 24 HD3 -0.10 -0.02 -0.04 -0.04 1.68 1.47 1znmA18 LYS 24 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1znmA18 LYS 24 HE3 -0.08 0.01 -0.02 -0.04 2.99 2.86 1znmA18 ILE 25 H -0.46 0.60 -0.55 -0.55 8.25 7.28 1znmA18 ILE 25 HA -0.17 0.13 0.57 -0.75 4.18 3.95 1znmA18 ILE 25 HB -0.58 -0.14 0.15 -0.04 1.89 1.28 1znmA18 ILE 25 HG12 -0.21 -0.03 0.04 -0.04 1.49 1.25 1znmA18 ILE 25 HG13 -0.31 -0.03 0.01 -0.04 1.21 0.85 1znmA18 ILE 25 HG23 -0.05 0.01 -0.02 -0.04 0.93 0.82 1znmA18 ILE 25 HD13 -0.65 -0.05 0.08 -0.04 0.88 0.21 1znmA18 HIS 26 H -0.97 0.10 0.10 -0.55 8.41 7.10 1znmA18 HIS 26 HA -0.85 0.03 0.36 -0.75 4.63 3.41 1znmA18 HIS 26 HB2 -0.60 0.07 0.09 -0.04 3.26 2.78 1znmA18 HIS 26 HB3 -2.77 -0.03 0.13 -0.04 3.20 0.49 1znmA18 HIS 26 HD2 0.19 -0.04 0.08 -0.04 6.97 7.16 1znmA18 HIS 26 HE1 0.13 0.04 0.02 -0.04 7.75 7.89 1znmA18 THR 27 H -0.25 0.30 -0.89 -0.55 8.28 6.89 1znmA18 THR 27 HA -0.11 0.10 0.71 -0.75 4.39 4.33 1znmA18 THR 27 HB -0.09 -0.04 -0.05 -0.04 4.32 4.10 1znmA18 THR 27 HG23 -0.08 -0.02 -0.13 -0.04 1.22 0.95 1znmA18 GLY 28 H -0.15 0.11 -0.26 -0.55 8.43 7.59 1znmA18 GLY 28 HA2 -0.07 0.00 0.42 -0.51 4.01 3.86 1znmA18 GLY 28 HA3 -0.08 -0.00 0.34 -0.51 4.01 3.75