============================================================================= 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 -2.969 0.939 8.940 -99.200 -91.000 TYR 6 0.840 -6.889 3.067 -4.864 -99.200 -91.000 HIS 19 0.900 -0.972 0.008 0.549 -99.200 -91.000 HIS 22 0.900 2.593 -1.305 -4.899 -99.200 -91.000 TYR 24 0.840 5.210 6.098 -0.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A12 PHE 1 HA 0.03 -0.09 0.22 -0.75 4.62 4.03 1wo7A12 PHE 1 HB2 -0.03 0.04 -0.00 -0.04 3.15 3.12 1wo7A12 PHE 1 HB3 -0.04 -0.15 0.03 -0.04 3.06 2.85 1wo7A12 PHE 1 HD2 0.00 -0.04 0.03 -0.04 7.28 7.24 1wo7A12 PHE 1 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 1wo7A12 PHE 1 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1wo7A12 VAL 2 H 0.09 0.05 0.09 -0.55 8.24 7.92 1wo7A12 VAL 2 HA -0.85 0.19 0.52 -0.75 4.13 3.24 1wo7A12 VAL 2 HB 0.01 0.15 0.08 -0.04 2.12 2.31 1wo7A12 VAL 2 HG13 0.01 -0.06 -0.04 -0.04 0.97 0.84 1wo7A12 VAL 2 HG23 -0.05 0.01 0.04 -0.04 0.95 0.91 1wo7A12 SER 3 H -0.01 0.00 -0.06 -0.55 8.46 7.85 1wo7A12 SER 3 HA -0.04 0.12 0.34 -0.75 4.49 4.16 1wo7A12 SER 3 HB2 -0.05 -0.05 0.02 -0.04 3.95 3.84 1wo7A12 SER 3 HB3 -0.04 0.10 -0.02 -0.04 3.93 3.93 1wo7A12 THR 4 H -0.01 -0.05 -0.61 -0.55 8.28 7.07 1wo7A12 THR 4 HA 0.02 0.08 0.43 -0.75 4.39 4.16 1wo7A12 THR 4 HB 0.09 0.01 -0.04 -0.04 4.32 4.34 1wo7A12 THR 4 HG23 0.08 -0.03 -0.03 -0.04 1.22 1.20 1wo7A12 CYS 5 H -0.19 0.11 -0.53 -0.55 8.50 7.34 1wo7A12 CYS 5 HA 0.09 -0.05 0.33 -0.75 4.58 4.20 1wo7A12 CYS 5 HB2 -0.60 -0.08 0.18 -0.04 2.97 2.43 1wo7A12 CYS 5 HB3 -0.13 0.08 -0.03 -0.04 2.97 2.85 1wo7A12 TYR 6 H -0.19 -0.07 0.20 -0.55 8.29 7.68 1wo7A12 TYR 6 HA 0.01 0.24 0.89 -0.75 4.56 4.94 1wo7A12 TYR 6 HB2 0.02 -0.04 0.02 -0.04 3.06 3.02 1wo7A12 TYR 6 HB3 0.02 0.10 -0.03 -0.04 2.98 3.02 1wo7A12 TYR 6 HD2 0.03 0.04 -0.03 -0.04 7.15 7.15 1wo7A12 TYR 6 HE2 0.05 0.01 0.01 -0.04 6.85 6.87 1wo7A12 LEU 7 H -0.93 -0.09 0.18 -0.55 8.37 6.98 1wo7A12 LEU 7 HA -0.09 0.10 0.55 -0.75 4.35 4.15 1wo7A12 LEU 7 HB2 -0.13 0.02 0.07 -0.04 1.64 1.56 1wo7A12 LEU 7 HB3 -0.47 -0.05 0.12 -0.04 1.64 1.20 1wo7A12 LEU 7 HG -0.13 0.11 -0.00 -0.04 1.64 1.57 1wo7A12 LEU 7 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.82 1wo7A12 LEU 7 HD23 -0.57 -0.05 0.10 -0.04 0.89 0.32 1wo7A12 PRO 8 HA -0.01 0.11 0.31 -0.51 4.44 4.34 1wo7A12 PRO 8 HB2 -0.03 0.03 0.04 -0.04 2.28 2.28 1wo7A12 PRO 8 HB3 -0.01 -0.00 0.18 -0.04 2.02 2.14 1wo7A12 PRO 8 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1wo7A12 PRO 8 HG3 -0.00 0.08 0.11 -0.04 2.03 2.17 1wo7A12 PRO 8 HD2 -0.03 0.07 0.15 -0.04 3.68 3.83 1wo7A12 PRO 8 HD3 -0.01 0.18 0.26 -0.04 3.65 4.04 1wo7A12 LYS 9 H -0.01 0.11 0.13 -0.55 8.42 8.10 1wo7A12 LYS 9 HA -0.02 -0.02 0.30 -0.75 4.32 3.83 1wo7A12 LYS 9 HB2 -0.10 0.16 -0.39 -0.04 1.87 1.50 1wo7A12 LYS 9 HB3 -0.16 -0.00 0.23 -0.04 1.79 1.81 1wo7A12 LYS 9 HG2 -0.11 0.01 -0.02 -0.04 1.46 1.30 1wo7A12 LYS 9 HG3 -0.06 -0.02 0.05 -0.04 1.46 1.39 1wo7A12 LYS 9 HD2 -0.05 -0.07 -0.22 -0.04 1.69 1.31 1wo7A12 LYS 9 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.57 1wo7A12 LYS 9 HE2 -0.03 0.01 0.02 -0.04 2.99 2.96 1wo7A12 LYS 9 HE3 -0.02 -0.02 0.11 -0.04 2.99 3.01 1wo7A12 CYS 10 H 0.02 0.14 -0.29 -0.55 8.50 7.82 1wo7A12 CYS 10 HA 0.10 0.05 0.56 -0.75 4.58 4.54 1wo7A12 CYS 10 HB2 0.06 0.34 -0.19 -0.04 2.97 3.14 1wo7A12 CYS 10 HB3 0.03 -0.07 -0.05 -0.04 2.97 2.83 1wo7A12 ALA 11 H 0.03 0.09 0.06 -0.55 8.40 8.04 1wo7A12 ALA 11 HA 0.00 -0.23 0.35 -0.75 4.34 3.71 1wo7A12 ALA 11 HB3 -0.02 0.09 -0.02 -0.04 1.41 1.41 1wo7A12 ALA 12 H 0.02 -0.08 0.05 -0.55 8.40 7.84 1wo7A12 ALA 12 HA 0.01 0.33 0.85 -0.75 4.34 4.77 1wo7A12 ALA 12 HB3 0.01 0.02 -0.08 -0.04 1.41 1.32 1wo7A12 ALA 13 H 0.01 -0.17 0.05 -0.55 8.40 7.75 1wo7A12 ALA 13 HA 0.01 0.24 0.58 -0.75 4.34 4.41 1wo7A12 ALA 13 HB3 0.01 0.04 0.01 -0.04 1.41 1.42 1wo7A12 ALA 14 H 0.01 0.03 -0.06 -0.55 8.40 7.84 1wo7A12 ALA 14 HA 0.01 -0.03 0.33 -0.75 4.34 3.90 1wo7A12 ALA 14 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 1wo7A12 ASN 15 H 0.02 0.09 0.05 -0.55 8.53 8.15 1wo7A12 ASN 15 HA 0.03 0.21 0.80 -0.75 4.76 5.04 1wo7A12 ASN 15 HB2 0.02 0.09 -0.32 -0.04 2.88 2.63 1wo7A12 ASN 15 HB3 0.02 -0.11 0.04 -0.04 2.79 2.70 1wo7A12 ASN 15 HD21 0.01 -0.12 0.00 -0.04 7.03 6.89 1wo7A12 ASN 15 HD22 0.01 0.13 0.02 -0.04 7.74 7.86 1wo7A12 VAL 16 H 0.04 0.28 0.16 -0.55 8.24 8.17 1wo7A12 VAL 16 HA 0.09 0.04 0.57 -0.75 4.13 4.08 1wo7A12 VAL 16 HB 0.09 0.01 0.15 -0.04 2.12 2.33 1wo7A12 VAL 16 HG13 0.00 0.01 0.08 -0.04 0.97 1.01 1wo7A12 VAL 16 HG23 -0.08 0.03 0.03 -0.04 0.95 0.88 1wo7A12 ALA 17 H 0.00 0.10 0.02 -0.55 8.40 7.97 1wo7A12 ALA 17 HA -0.06 0.16 0.40 -0.75 4.34 4.08 1wo7A12 ALA 17 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1wo7A12 ALA 18 H 0.00 0.01 -0.25 -0.55 8.40 7.62 1wo7A12 ALA 18 HA 0.01 0.12 0.33 -0.75 4.34 4.04 1wo7A12 ALA 18 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1wo7A12 HIS 19 H 0.02 0.07 -0.88 -0.55 8.41 7.07 1wo7A12 HIS 19 HA -0.22 0.17 0.76 -0.75 4.63 4.59 1wo7A12 HIS 19 HB2 -0.07 -0.13 0.15 -0.04 3.26 3.17 1wo7A12 HIS 19 HB3 -0.09 0.03 0.26 -0.04 3.20 3.36 1wo7A12 HIS 19 HD2 -0.11 -0.12 -0.25 -0.04 6.97 6.45 1wo7A12 HIS 19 HE1 -0.08 -0.05 -0.05 -0.04 7.75 7.53 1wo7A12 ILE 20 H -0.29 0.53 0.21 -0.55 8.25 8.16 1wo7A12 ILE 20 HA -0.91 0.23 0.45 -0.75 4.18 3.19 1wo7A12 ILE 20 HB -0.37 -0.04 0.12 -0.04 1.89 1.56 1wo7A12 ILE 20 HG12 -0.54 -0.02 -0.05 -0.04 1.49 0.84 1wo7A12 ILE 20 HG13 -0.86 0.21 0.17 -0.04 1.21 0.69 1wo7A12 ILE 20 HG23 -0.19 0.01 -0.04 -0.04 0.93 0.67 1wo7A12 ILE 20 HD13 -0.14 -0.03 0.00 -0.04 0.88 0.67 1wo7A12 THR 21 H -0.29 0.28 -0.56 -0.55 8.28 7.15 1wo7A12 THR 21 HA -0.10 -0.03 0.32 -0.75 4.39 3.82 1wo7A12 THR 21 HB -0.06 0.06 0.04 -0.04 4.32 4.32 1wo7A12 THR 21 HG23 -0.01 -0.05 -0.10 -0.04 1.22 1.02 1wo7A12 HIS 22 H -0.53 0.21 -0.21 -0.55 8.41 7.33 1wo7A12 HIS 22 HA 0.01 0.16 0.86 -0.75 4.63 4.91 1wo7A12 HIS 22 HB2 -0.02 -0.04 0.05 -0.04 3.26 3.20 1wo7A12 HIS 22 HB3 -0.03 -0.05 -0.01 -0.04 3.20 3.07 1wo7A12 HIS 22 HD2 -0.06 -0.08 -0.23 -0.04 6.97 6.55 1wo7A12 HIS 22 HE1 -0.01 0.12 0.25 -0.04 7.75 8.07 1wo7A12 CYS 23 H -0.87 0.35 0.10 -0.55 8.50 7.53 1wo7A12 CYS 23 HA -0.08 0.01 0.59 -0.75 4.58 4.34 1wo7A12 CYS 23 HB2 -0.93 0.10 -0.02 -0.04 2.97 2.07 1wo7A12 CYS 23 HB3 -0.30 -0.03 -0.05 -0.04 2.97 2.55 1wo7A12 TYR 24 H 0.04 0.21 0.24 -0.55 8.29 8.23 1wo7A12 TYR 24 HA -0.07 0.13 0.61 -0.75 4.56 4.48 1wo7A12 TYR 24 HB2 -0.03 0.09 -0.12 -0.04 3.06 2.96 1wo7A12 TYR 24 HB3 -0.02 -0.19 0.08 -0.04 2.98 2.81 1wo7A12 TYR 24 HD2 -0.05 -0.07 -0.08 -0.04 7.15 6.91 1wo7A12 TYR 24 HE2 -0.06 -0.03 -0.01 -0.04 6.85 6.71 1wo7A12 LYS 25 H 0.22 0.12 0.05 -0.55 8.42 8.26 1wo7A12 LYS 25 HA 0.09 0.21 0.58 -0.75 4.32 4.44 1wo7A12 LYS 25 HB2 0.06 0.01 0.06 -0.04 1.87 1.96 1wo7A12 LYS 25 HB3 0.09 0.08 -0.21 -0.04 1.79 1.71 1wo7A12 LYS 25 HG2 0.07 0.03 -0.05 -0.04 1.46 1.47 1wo7A12 LYS 25 HG3 0.10 -0.03 0.04 -0.04 1.46 1.53 1wo7A12 LYS 25 HD2 0.04 -0.00 0.04 -0.04 1.69 1.72 1wo7A12 LYS 25 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 1wo7A12 LYS 25 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1wo7A12 LYS 25 HE3 0.04 0.01 0.00 -0.04 2.99 3.00