============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 -3.161 0.849 8.755 -99.200 -91.000 TYR 6 0.840 -5.691 3.586 -4.605 -99.200 -91.000 HIS 19 0.900 -1.174 -0.150 0.541 -99.200 -91.000 HIS 22 0.900 2.516 -1.511 -4.763 -99.200 -91.000 TYR 24 0.840 4.929 6.290 -1.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A15 PHE 1 HA 0.02 -0.13 0.24 -0.75 4.62 4.01 1wo7A15 PHE 1 HB2 0.02 0.10 0.06 -0.04 3.15 3.29 1wo7A15 PHE 1 HB3 -0.04 -0.15 -0.04 -0.04 3.06 2.79 1wo7A15 PHE 1 HD2 0.00 -0.03 0.01 -0.04 7.28 7.22 1wo7A15 PHE 1 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 1wo7A15 PHE 1 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 1wo7A15 VAL 2 H -0.05 0.10 0.11 -0.55 8.24 7.85 1wo7A15 VAL 2 HA -1.29 0.13 0.38 -0.75 4.13 2.60 1wo7A15 VAL 2 HB -0.06 0.03 0.13 -0.04 2.12 2.18 1wo7A15 VAL 2 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1wo7A15 VAL 2 HG23 -0.10 -0.01 -0.03 -0.04 0.95 0.76 1wo7A15 SER 3 H 0.04 0.01 -0.31 -0.55 8.46 7.65 1wo7A15 SER 3 HA -0.04 0.10 0.35 -0.75 4.49 4.15 1wo7A15 SER 3 HB2 0.06 -0.08 0.04 -0.04 3.95 3.93 1wo7A15 SER 3 HB3 -0.01 0.05 -0.09 -0.04 3.93 3.85 1wo7A15 THR 4 H -0.02 0.22 -0.52 -0.55 8.28 7.41 1wo7A15 THR 4 HA -0.00 0.17 0.71 -0.75 4.39 4.52 1wo7A15 THR 4 HB 0.06 -0.01 0.11 -0.04 4.32 4.44 1wo7A15 THR 4 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.08 1wo7A15 CYS 5 H -0.18 0.27 -0.54 -0.55 8.50 7.51 1wo7A15 CYS 5 HA -0.08 -0.02 0.38 -0.75 4.58 4.11 1wo7A15 CYS 5 HB2 -0.62 -0.12 0.13 -0.04 2.97 2.31 1wo7A15 CYS 5 HB3 -0.17 0.09 -0.01 -0.04 2.97 2.84 1wo7A15 TYR 6 H -0.56 -0.04 0.17 -0.55 8.29 7.31 1wo7A15 TYR 6 HA 0.02 0.24 0.89 -0.75 4.56 4.95 1wo7A15 TYR 6 HB2 0.03 -0.02 -0.01 -0.04 3.06 3.01 1wo7A15 TYR 6 HB3 0.03 0.08 -0.01 -0.04 2.98 3.03 1wo7A15 TYR 6 HD2 0.05 0.10 -0.05 -0.04 7.15 7.21 1wo7A15 TYR 6 HE2 0.06 0.03 -0.01 -0.04 6.85 6.88 1wo7A15 LEU 7 H -0.71 -0.08 0.15 -0.55 8.37 7.17 1wo7A15 LEU 7 HA 0.09 0.11 0.53 -0.75 4.35 4.33 1wo7A15 LEU 7 HB2 0.02 0.08 0.05 -0.04 1.64 1.75 1wo7A15 LEU 7 HB3 0.08 -0.05 0.10 -0.04 1.64 1.73 1wo7A15 LEU 7 HG -0.33 -0.15 0.12 -0.04 1.64 1.24 1wo7A15 LEU 7 HD13 0.10 0.07 -0.14 -0.04 0.93 0.93 1wo7A15 LEU 7 HD23 -0.14 -0.01 0.02 -0.04 0.89 0.72 1wo7A15 PRO 8 HA 0.01 0.12 0.36 -0.51 4.44 4.42 1wo7A15 PRO 8 HB2 0.00 -0.07 0.14 -0.04 2.28 2.31 1wo7A15 PRO 8 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 1wo7A15 PRO 8 HG2 0.01 0.03 -0.03 -0.04 2.03 1.99 1wo7A15 PRO 8 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1wo7A15 PRO 8 HD2 0.04 0.05 0.18 -0.04 3.68 3.91 1wo7A15 PRO 8 HD3 0.05 0.19 0.21 -0.04 3.65 4.06 1wo7A15 LYS 9 H -0.00 0.13 0.13 -0.55 8.42 8.13 1wo7A15 LYS 9 HA -0.01 0.00 0.30 -0.75 4.32 3.86 1wo7A15 LYS 9 HB2 -0.05 0.14 -0.41 -0.04 1.87 1.51 1wo7A15 LYS 9 HB3 -0.09 -0.01 0.23 -0.04 1.79 1.88 1wo7A15 LYS 9 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.36 1wo7A15 LYS 9 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 1wo7A15 LYS 9 HD2 -0.01 -0.14 -0.10 -0.04 1.69 1.40 1wo7A15 LYS 9 HD3 -0.02 0.02 -0.08 -0.04 1.68 1.56 1wo7A15 LYS 9 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1wo7A15 LYS 9 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1wo7A15 CYS 10 H 0.02 0.10 -0.25 -0.55 8.50 7.82 1wo7A15 CYS 10 HA 0.10 0.14 0.75 -0.75 4.58 4.82 1wo7A15 CYS 10 HB2 0.06 0.27 -0.21 -0.04 2.97 3.05 1wo7A15 CYS 10 HB3 0.01 -0.02 -0.10 -0.04 2.97 2.82 1wo7A15 ALA 11 H 0.03 0.12 0.03 -0.55 8.40 8.04 1wo7A15 ALA 11 HA -0.00 -0.17 0.35 -0.75 4.34 3.77 1wo7A15 ALA 11 HB3 -0.03 0.05 -0.02 -0.04 1.41 1.37 1wo7A15 ALA 12 H 0.01 -0.06 0.09 -0.55 8.40 7.89 1wo7A15 ALA 12 HA 0.00 0.33 0.85 -0.75 4.34 4.77 1wo7A15 ALA 12 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1wo7A15 ALA 13 H 0.00 -0.17 0.11 -0.55 8.40 7.80 1wo7A15 ALA 13 HA 0.00 0.31 0.72 -0.75 4.34 4.62 1wo7A15 ALA 13 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1wo7A15 ALA 14 H -0.00 0.12 -0.12 -0.55 8.40 7.85 1wo7A15 ALA 14 HA -0.00 0.04 0.23 -0.75 4.34 3.86 1wo7A15 ALA 14 HB3 0.00 0.05 0.00 -0.04 1.41 1.43 1wo7A15 ASN 15 H -0.00 -0.13 -0.26 -0.55 8.53 7.59 1wo7A15 ASN 15 HA -0.01 0.24 0.83 -0.75 4.76 5.06 1wo7A15 ASN 15 HB2 -0.00 0.09 -0.02 -0.04 2.88 2.90 1wo7A15 ASN 15 HB3 -0.01 -0.13 0.07 -0.04 2.79 2.68 1wo7A15 ASN 15 HD21 -0.01 -0.14 0.00 -0.04 7.03 6.83 1wo7A15 ASN 15 HD22 -0.02 0.13 0.02 -0.04 7.74 7.83 1wo7A15 VAL 16 H -0.04 0.30 0.21 -0.55 8.24 8.16 1wo7A15 VAL 16 HA -0.02 0.01 0.54 -0.75 4.13 3.91 1wo7A15 VAL 16 HB -0.14 0.06 0.15 -0.04 2.12 2.16 1wo7A15 VAL 16 HG13 -0.11 0.00 0.09 -0.04 0.97 0.91 1wo7A15 VAL 16 HG23 -0.24 -0.01 0.03 -0.04 0.95 0.69 1wo7A15 ALA 17 H -0.05 0.11 0.01 -0.55 8.40 7.91 1wo7A15 ALA 17 HA -0.09 0.16 0.40 -0.75 4.34 4.05 1wo7A15 ALA 17 HB3 -0.05 0.04 0.05 -0.04 1.41 1.42 1wo7A15 ALA 18 H -0.03 0.01 -0.32 -0.55 8.40 7.52 1wo7A15 ALA 18 HA -0.01 0.12 0.33 -0.75 4.34 4.03 1wo7A15 ALA 18 HB3 0.02 -0.01 0.06 -0.04 1.41 1.43 1wo7A15 HIS 19 H -0.01 0.16 -0.83 -0.55 8.41 7.18 1wo7A15 HIS 19 HA -0.26 0.14 0.73 -0.75 4.63 4.49 1wo7A15 HIS 19 HB2 -0.10 -0.11 0.12 -0.04 3.26 3.13 1wo7A15 HIS 19 HB3 -0.13 0.12 0.28 -0.04 3.20 3.43 1wo7A15 HIS 19 HD2 -0.11 -0.03 -0.18 -0.04 6.97 6.60 1wo7A15 HIS 19 HE1 -0.20 -0.07 -0.12 -0.04 7.75 7.32 1wo7A15 ILE 20 H -0.29 0.42 0.19 -0.55 8.25 8.01 1wo7A15 ILE 20 HA -0.84 0.20 0.40 -0.75 4.18 3.19 1wo7A15 ILE 20 HB -0.30 -0.01 0.11 -0.04 1.89 1.65 1wo7A15 ILE 20 HG12 -0.30 -0.05 -0.06 -0.04 1.49 1.04 1wo7A15 ILE 20 HG13 -0.62 0.25 0.17 -0.04 1.21 0.97 1wo7A15 ILE 20 HG23 -0.19 0.02 -0.04 -0.04 0.93 0.68 1wo7A15 ILE 20 HD13 -0.08 -0.02 0.01 -0.04 0.88 0.75 1wo7A15 THR 21 H -0.31 0.29 -0.53 -0.55 8.28 7.18 1wo7A15 THR 21 HA -0.17 -0.03 0.32 -0.75 4.39 3.77 1wo7A15 THR 21 HB -0.08 0.05 0.04 -0.04 4.32 4.29 1wo7A15 THR 21 HG23 -0.03 -0.07 -0.11 -0.04 1.22 0.96 1wo7A15 HIS 22 H -0.55 0.21 -0.21 -0.55 8.41 7.31 1wo7A15 HIS 22 HA -0.06 0.16 0.87 -0.75 4.63 4.84 1wo7A15 HIS 22 HB2 -0.04 -0.05 0.05 -0.04 3.26 3.18 1wo7A15 HIS 22 HB3 -0.05 -0.04 -0.01 -0.04 3.20 3.05 1wo7A15 HIS 22 HD2 -0.08 -0.10 -0.25 -0.04 6.97 6.50 1wo7A15 HIS 22 HE1 -0.02 -0.01 0.18 -0.04 7.75 7.85 1wo7A15 CYS 23 H -0.92 0.41 0.10 -0.55 8.50 7.53 1wo7A15 CYS 23 HA -0.12 -0.04 0.56 -0.75 4.58 4.23 1wo7A15 CYS 23 HB2 -1.00 0.12 -0.11 -0.04 2.97 1.94 1wo7A15 CYS 23 HB3 -0.38 -0.03 -0.11 -0.04 2.97 2.40 1wo7A15 TYR 24 H 0.06 -0.02 0.11 -0.55 8.29 7.88 1wo7A15 TYR 24 HA -0.05 0.19 0.70 -0.75 4.56 4.65 1wo7A15 TYR 24 HB2 -0.00 -0.03 -0.02 -0.04 3.06 2.97 1wo7A15 TYR 24 HB3 0.00 -0.03 -0.04 -0.04 2.98 2.86 1wo7A15 TYR 24 HD2 -0.02 -0.05 -0.05 -0.04 7.15 6.98 1wo7A15 TYR 24 HE2 -0.04 -0.05 -0.02 -0.04 6.85 6.71 1wo7A15 LYS 25 H 0.20 0.10 0.09 -0.55 8.42 8.26 1wo7A15 LYS 25 HA 0.18 0.12 0.25 -0.75 4.32 4.12 1wo7A15 LYS 25 HB2 0.07 -0.01 0.08 -0.04 1.87 1.97 1wo7A15 LYS 25 HB3 0.11 0.26 0.02 -0.04 1.79 2.14 1wo7A15 LYS 25 HG2 0.09 -0.06 -0.28 -0.04 1.46 1.17 1wo7A15 LYS 25 HG3 0.06 -0.00 -0.01 -0.04 1.46 1.46 1wo7A15 LYS 25 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.64 1wo7A15 LYS 25 HD3 0.04 0.04 -0.06 -0.04 1.68 1.67 1wo7A15 LYS 25 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1wo7A15 LYS 25 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89