============================================================================= 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 -2.724 1.258 8.360 -99.200 -91.000 TYR 6 0.840 -4.488 3.556 -4.730 -99.200 -91.000 HIS 19 0.900 -1.190 -0.117 0.512 -99.200 -91.000 HIS 22 0.900 2.548 -1.762 -4.646 -99.200 -91.000 TYR 24 0.840 5.009 6.265 -1.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A2 PHE 1 HA 0.08 -0.10 0.21 -0.75 4.62 4.06 1wo7A2 PHE 1 HB2 0.00 0.11 0.01 -0.04 3.15 3.22 1wo7A2 PHE 1 HB3 -0.04 -0.17 -0.09 -0.04 3.06 2.71 1wo7A2 PHE 1 HD2 0.01 -0.02 0.01 -0.04 7.28 7.24 1wo7A2 PHE 1 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 1wo7A2 PHE 1 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1wo7A2 VAL 2 H -0.05 0.07 0.10 -0.55 8.24 7.81 1wo7A2 VAL 2 HA -1.09 0.14 0.38 -0.75 4.13 2.80 1wo7A2 VAL 2 HB -0.03 0.04 0.15 -0.04 2.12 2.24 1wo7A2 VAL 2 HG13 -0.00 -0.04 -0.13 -0.04 0.97 0.76 1wo7A2 VAL 2 HG23 -0.07 -0.00 -0.05 -0.04 0.95 0.78 1wo7A2 SER 3 H 0.03 0.01 -0.21 -0.55 8.46 7.74 1wo7A2 SER 3 HA -0.04 0.09 0.35 -0.75 4.49 4.14 1wo7A2 SER 3 HB2 0.04 -0.05 -0.00 -0.04 3.95 3.90 1wo7A2 SER 3 HB3 -0.01 0.08 -0.04 -0.04 3.93 3.92 1wo7A2 THR 4 H -0.01 0.10 -0.65 -0.55 8.28 7.17 1wo7A2 THR 4 HA -0.01 0.20 0.79 -0.75 4.39 4.61 1wo7A2 THR 4 HB 0.05 0.01 0.15 -0.04 4.32 4.49 1wo7A2 THR 4 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.06 1wo7A2 CYS 5 H -0.15 0.29 -0.48 -0.55 8.50 7.61 1wo7A2 CYS 5 HA -0.03 0.00 0.39 -0.75 4.58 4.18 1wo7A2 CYS 5 HB2 -0.57 -0.12 0.13 -0.04 2.97 2.37 1wo7A2 CYS 5 HB3 -0.16 0.06 0.01 -0.04 2.97 2.84 1wo7A2 TYR 6 H -0.27 -0.00 0.15 -0.55 8.29 7.62 1wo7A2 TYR 6 HA 0.03 0.21 0.80 -0.75 4.56 4.85 1wo7A2 TYR 6 HB2 0.04 -0.02 0.01 -0.04 3.06 3.05 1wo7A2 TYR 6 HB3 0.04 0.06 0.03 -0.04 2.98 3.07 1wo7A2 TYR 6 HD2 0.07 0.06 -0.04 -0.04 7.15 7.19 1wo7A2 TYR 6 HE2 0.06 0.00 -0.05 -0.04 6.85 6.83 1wo7A2 LEU 7 H -1.07 -0.05 0.13 -0.55 8.37 6.83 1wo7A2 LEU 7 HA 0.04 0.13 0.59 -0.75 4.35 4.34 1wo7A2 LEU 7 HB2 -0.02 0.06 0.05 -0.04 1.64 1.70 1wo7A2 LEU 7 HB3 -0.01 -0.04 0.09 -0.04 1.64 1.63 1wo7A2 LEU 7 HG -0.60 -0.15 0.11 -0.04 1.64 0.96 1wo7A2 LEU 7 HD13 0.06 0.00 -0.18 -0.04 0.93 0.77 1wo7A2 LEU 7 HD23 -0.08 -0.01 0.00 -0.04 0.89 0.76 1wo7A2 PRO 8 HA -0.01 0.12 0.37 -0.51 4.44 4.41 1wo7A2 PRO 8 HB2 -0.00 -0.07 0.14 -0.04 2.28 2.30 1wo7A2 PRO 8 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 1wo7A2 PRO 8 HG2 0.00 0.02 -0.03 -0.04 2.03 1.98 1wo7A2 PRO 8 HG3 0.01 0.04 0.06 -0.04 2.03 2.11 1wo7A2 PRO 8 HD2 0.02 0.06 0.17 -0.04 3.68 3.89 1wo7A2 PRO 8 HD3 0.03 0.20 0.21 -0.04 3.65 4.05 1wo7A2 LYS 9 H -0.01 0.13 0.13 -0.55 8.42 8.12 1wo7A2 LYS 9 HA -0.02 0.01 0.30 -0.75 4.32 3.86 1wo7A2 LYS 9 HB2 -0.05 0.24 -0.13 -0.04 1.87 1.88 1wo7A2 LYS 9 HB3 -0.07 -0.03 0.19 -0.04 1.79 1.85 1wo7A2 LYS 9 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.40 1wo7A2 LYS 9 HG3 -0.02 -0.07 -0.09 -0.04 1.46 1.24 1wo7A2 LYS 9 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 1wo7A2 LYS 9 HD3 -0.04 0.06 -0.13 -0.04 1.68 1.53 1wo7A2 LYS 9 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.88 1wo7A2 LYS 9 HE3 -0.06 0.00 0.00 -0.04 2.99 2.89 1wo7A2 CYS 10 H 0.00 0.08 -0.25 -0.55 8.50 7.79 1wo7A2 CYS 10 HA 0.09 0.16 0.83 -0.75 4.58 4.91 1wo7A2 CYS 10 HB2 0.05 0.26 -0.18 -0.04 2.97 3.06 1wo7A2 CYS 10 HB3 0.01 -0.01 -0.09 -0.04 2.97 2.83 1wo7A2 ALA 11 H 0.05 0.12 0.03 -0.55 8.40 8.06 1wo7A2 ALA 11 HA 0.01 -0.20 0.39 -0.75 4.34 3.79 1wo7A2 ALA 11 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 1wo7A2 ALA 12 H 0.01 -0.04 0.09 -0.55 8.40 7.91 1wo7A2 ALA 12 HA 0.00 0.32 0.84 -0.75 4.34 4.75 1wo7A2 ALA 12 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 1wo7A2 ALA 13 H 0.01 -0.14 0.05 -0.55 8.40 7.77 1wo7A2 ALA 13 HA 0.00 0.27 0.70 -0.75 4.34 4.56 1wo7A2 ALA 13 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1wo7A2 ALA 14 H 0.00 0.06 -0.14 -0.55 8.40 7.78 1wo7A2 ALA 14 HA 0.00 -0.01 0.30 -0.75 4.34 3.88 1wo7A2 ALA 14 HB3 0.01 0.07 0.03 -0.04 1.41 1.48 1wo7A2 ASN 15 H 0.00 0.10 0.04 -0.55 8.53 8.13 1wo7A2 ASN 15 HA -0.00 0.21 0.77 -0.75 4.76 4.98 1wo7A2 ASN 15 HB2 0.00 0.16 -0.34 -0.04 2.88 2.66 1wo7A2 ASN 15 HB3 0.00 -0.13 0.03 -0.04 2.79 2.65 1wo7A2 ASN 15 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 1wo7A2 ASN 15 HD22 -0.01 0.11 0.01 -0.04 7.74 7.81 1wo7A2 VAL 16 H -0.02 0.29 0.16 -0.55 8.24 8.11 1wo7A2 VAL 16 HA -0.02 0.01 0.57 -0.75 4.13 3.93 1wo7A2 VAL 16 HB -0.11 0.04 0.15 -0.04 2.12 2.16 1wo7A2 VAL 16 HG13 -0.10 0.01 0.08 -0.04 0.97 0.92 1wo7A2 VAL 16 HG23 -0.37 0.02 0.05 -0.04 0.95 0.61 1wo7A2 ALA 17 H -0.05 0.11 0.00 -0.55 8.40 7.92 1wo7A2 ALA 17 HA -0.10 0.16 0.40 -0.75 4.34 4.05 1wo7A2 ALA 17 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 1wo7A2 ALA 18 H -0.02 0.02 -0.29 -0.55 8.40 7.56 1wo7A2 ALA 18 HA 0.00 0.12 0.33 -0.75 4.34 4.04 1wo7A2 ALA 18 HB3 0.02 0.02 0.06 -0.04 1.41 1.48 1wo7A2 HIS 19 H -0.00 0.13 -0.83 -0.55 8.41 7.17 1wo7A2 HIS 19 HA -0.22 0.13 0.73 -0.75 4.63 4.51 1wo7A2 HIS 19 HB2 -0.10 -0.09 0.13 -0.04 3.26 3.17 1wo7A2 HIS 19 HB3 -0.14 0.09 0.30 -0.04 3.20 3.41 1wo7A2 HIS 19 HD2 -0.15 -0.11 -0.11 -0.04 6.97 6.55 1wo7A2 HIS 19 HE1 -0.16 -0.09 -0.10 -0.04 7.75 7.35 1wo7A2 ILE 20 H -0.30 0.44 0.21 -0.55 8.25 8.05 1wo7A2 ILE 20 HA -0.82 0.19 0.41 -0.75 4.18 3.20 1wo7A2 ILE 20 HB -0.32 -0.05 0.11 -0.04 1.89 1.59 1wo7A2 ILE 20 HG12 -0.30 -0.04 -0.06 -0.04 1.49 1.05 1wo7A2 ILE 20 HG13 -0.58 0.26 0.18 -0.04 1.21 1.04 1wo7A2 ILE 20 HG23 -0.20 -0.03 0.01 -0.04 0.93 0.67 1wo7A2 ILE 20 HD13 -0.09 -0.02 0.01 -0.04 0.88 0.74 1wo7A2 THR 21 H -0.29 0.33 -0.48 -0.55 8.28 7.29 1wo7A2 THR 21 HA -0.17 -0.03 0.32 -0.75 4.39 3.76 1wo7A2 THR 21 HB -0.07 0.04 0.03 -0.04 4.32 4.28 1wo7A2 THR 21 HG23 0.01 -0.07 -0.11 -0.04 1.22 1.00 1wo7A2 HIS 22 H -0.51 0.20 -0.23 -0.55 8.41 7.33 1wo7A2 HIS 22 HA -0.08 0.16 0.87 -0.75 4.63 4.83 1wo7A2 HIS 22 HB2 -0.04 -0.05 0.05 -0.04 3.26 3.19 1wo7A2 HIS 22 HB3 -0.06 -0.04 -0.01 -0.04 3.20 3.05 1wo7A2 HIS 22 HD2 -0.08 -0.08 -0.21 -0.04 6.97 6.56 1wo7A2 HIS 22 HE1 -0.03 -0.07 0.19 -0.04 7.75 7.80 1wo7A2 CYS 23 H -0.92 0.38 0.09 -0.55 8.50 7.50 1wo7A2 CYS 23 HA -0.11 -0.02 0.60 -0.75 4.58 4.30 1wo7A2 CYS 23 HB2 -0.99 0.10 -0.11 -0.04 2.97 1.93 1wo7A2 CYS 23 HB3 -0.31 -0.04 -0.09 -0.04 2.97 2.49 1wo7A2 TYR 24 H 0.16 -0.02 0.15 -0.55 8.29 8.02 1wo7A2 TYR 24 HA -0.03 0.19 0.71 -0.75 4.56 4.68 1wo7A2 TYR 24 HB2 0.02 -0.02 -0.02 -0.04 3.06 2.99 1wo7A2 TYR 24 HB3 0.01 -0.05 -0.06 -0.04 2.98 2.84 1wo7A2 TYR 24 HD2 -0.02 -0.05 -0.04 -0.04 7.15 7.00 1wo7A2 TYR 24 HE2 -0.03 -0.05 -0.01 -0.04 6.85 6.71 1wo7A2 LYS 25 H 0.23 0.07 0.11 -0.55 8.42 8.27 1wo7A2 LYS 25 HA -0.00 0.13 0.26 -0.75 4.32 3.95 1wo7A2 LYS 25 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.90 1wo7A2 LYS 25 HB3 0.06 0.26 0.02 -0.04 1.79 2.08 1wo7A2 LYS 25 HG2 0.09 -0.09 -0.19 -0.04 1.46 1.22 1wo7A2 LYS 25 HG3 0.02 0.00 -0.01 -0.04 1.46 1.43 1wo7A2 LYS 25 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.57 1wo7A2 LYS 25 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 1wo7A2 LYS 25 HE2 0.07 0.19 -0.22 -0.04 2.99 2.99 1wo7A2 LYS 25 HE3 -0.03 -0.02 -0.13 -0.04 2.99 2.77