============================================================================= 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 -2.765 0.948 8.379 -99.200 -91.000 TYR 6 0.840 -4.636 3.407 -4.699 -99.200 -91.000 HIS 19 0.900 -1.109 -0.229 0.557 -99.200 -91.000 HIS 22 0.900 2.613 -1.685 -4.625 -99.200 -91.000 TYR 24 0.840 5.063 6.310 -1.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A7 PHE 1 HA 0.08 -0.10 0.20 -0.75 4.62 4.05 1wo7A7 PHE 1 HB2 0.00 0.11 0.00 -0.04 3.15 3.22 1wo7A7 PHE 1 HB3 -0.05 -0.18 -0.11 -0.04 3.06 2.69 1wo7A7 PHE 1 HD2 0.01 -0.06 0.03 -0.04 7.28 7.22 1wo7A7 PHE 1 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 1wo7A7 PHE 1 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1wo7A7 VAL 2 H 0.13 0.09 0.08 -0.55 8.24 7.98 1wo7A7 VAL 2 HA -1.10 0.13 0.38 -0.75 4.13 2.78 1wo7A7 VAL 2 HB 0.03 0.06 0.08 -0.04 2.12 2.25 1wo7A7 VAL 2 HG13 0.03 -0.02 -0.25 -0.04 0.97 0.68 1wo7A7 VAL 2 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 1wo7A7 SER 3 H -0.02 0.03 -0.19 -0.55 8.46 7.75 1wo7A7 SER 3 HA -0.06 0.08 0.35 -0.75 4.49 4.11 1wo7A7 SER 3 HB2 -0.08 -0.07 0.06 -0.04 3.95 3.82 1wo7A7 SER 3 HB3 -0.10 0.06 -0.09 -0.04 3.93 3.76 1wo7A7 THR 4 H -0.03 0.08 -0.71 -0.55 8.28 7.08 1wo7A7 THR 4 HA -0.00 0.20 0.79 -0.75 4.39 4.62 1wo7A7 THR 4 HB 0.10 0.09 0.02 -0.04 4.32 4.49 1wo7A7 THR 4 HG23 0.05 -0.01 0.06 -0.04 1.22 1.29 1wo7A7 CYS 5 H -0.15 0.30 -0.45 -0.55 8.50 7.65 1wo7A7 CYS 5 HA -0.01 0.02 0.39 -0.75 4.58 4.22 1wo7A7 CYS 5 HB2 -0.55 -0.11 0.14 -0.04 2.97 2.40 1wo7A7 CYS 5 HB3 -0.15 0.05 -0.01 -0.04 2.97 2.82 1wo7A7 TYR 6 H -0.24 -0.01 0.15 -0.55 8.29 7.64 1wo7A7 TYR 6 HA 0.02 0.22 0.82 -0.75 4.56 4.88 1wo7A7 TYR 6 HB2 0.03 -0.01 0.00 -0.04 3.06 3.04 1wo7A7 TYR 6 HB3 0.04 0.07 0.02 -0.04 2.98 3.07 1wo7A7 TYR 6 HD2 0.06 0.06 -0.04 -0.04 7.15 7.19 1wo7A7 TYR 6 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 1wo7A7 LEU 7 H -1.07 -0.06 0.13 -0.55 8.37 6.83 1wo7A7 LEU 7 HA 0.01 0.13 0.60 -0.75 4.35 4.34 1wo7A7 LEU 7 HB2 -0.03 0.06 0.06 -0.04 1.64 1.68 1wo7A7 LEU 7 HB3 -0.09 -0.05 0.09 -0.04 1.64 1.55 1wo7A7 LEU 7 HG -0.58 -0.15 0.10 -0.04 1.64 0.97 1wo7A7 LEU 7 HD13 0.07 -0.00 -0.18 -0.04 0.93 0.77 1wo7A7 LEU 7 HD23 -0.12 -0.01 -0.00 -0.04 0.89 0.71 1wo7A7 PRO 8 HA -0.01 0.12 0.35 -0.51 4.44 4.38 1wo7A7 PRO 8 HB2 -0.01 -0.07 0.14 -0.04 2.28 2.30 1wo7A7 PRO 8 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 1wo7A7 PRO 8 HG2 -0.00 0.03 -0.03 -0.04 2.03 1.98 1wo7A7 PRO 8 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1wo7A7 PRO 8 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 1wo7A7 PRO 8 HD3 0.02 0.20 0.20 -0.04 3.65 4.03 1wo7A7 LYS 9 H -0.01 0.14 0.13 -0.55 8.42 8.12 1wo7A7 LYS 9 HA -0.02 0.01 0.31 -0.75 4.32 3.87 1wo7A7 LYS 9 HB2 -0.04 0.11 -0.45 -0.04 1.87 1.45 1wo7A7 LYS 9 HB3 -0.08 -0.00 0.24 -0.04 1.79 1.90 1wo7A7 LYS 9 HG2 -0.05 0.01 -0.01 -0.04 1.46 1.37 1wo7A7 LYS 9 HG3 -0.04 -0.01 0.06 -0.04 1.46 1.43 1wo7A7 LYS 9 HD2 -0.02 -0.08 0.04 -0.04 1.69 1.60 1wo7A7 LYS 9 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.57 1wo7A7 LYS 9 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1wo7A7 LYS 9 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1wo7A7 CYS 10 H 0.01 0.08 -0.27 -0.55 8.50 7.77 1wo7A7 CYS 10 HA 0.09 0.16 0.81 -0.75 4.58 4.88 1wo7A7 CYS 10 HB2 0.04 0.28 -0.18 -0.04 2.97 3.07 1wo7A7 CYS 10 HB3 0.00 -0.01 -0.05 -0.04 2.97 2.87 1wo7A7 ALA 11 H 0.04 0.16 0.08 -0.55 8.40 8.13 1wo7A7 ALA 11 HA 0.00 -0.14 0.30 -0.75 4.34 3.75 1wo7A7 ALA 11 HB3 -0.03 0.07 -0.04 -0.04 1.41 1.37 1wo7A7 ALA 12 H 0.02 0.09 -0.18 -0.55 8.40 7.78 1wo7A7 ALA 12 HA 0.00 0.19 0.33 -0.75 4.34 4.11 1wo7A7 ALA 12 HB3 0.01 0.03 -0.02 -0.04 1.41 1.38 1wo7A7 ALA 13 H 0.01 -0.15 -0.23 -0.55 8.40 7.49 1wo7A7 ALA 13 HA 0.00 0.28 0.59 -0.75 4.34 4.46 1wo7A7 ALA 13 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 1wo7A7 ALA 14 H 0.00 0.20 -0.25 -0.55 8.40 7.81 1wo7A7 ALA 14 HA 0.00 0.03 0.23 -0.75 4.34 3.85 1wo7A7 ALA 14 HB3 -0.00 0.07 -0.05 -0.04 1.41 1.38 1wo7A7 ASN 15 H 0.02 -0.11 -0.33 -0.55 8.53 7.57 1wo7A7 ASN 15 HA 0.03 0.23 0.77 -0.75 4.76 5.04 1wo7A7 ASN 15 HB2 0.03 -0.06 0.05 -0.04 2.88 2.86 1wo7A7 ASN 15 HB3 0.03 -0.22 -0.01 -0.04 2.79 2.54 1wo7A7 ASN 15 HD21 0.02 -0.12 0.01 -0.04 7.03 6.90 1wo7A7 ASN 15 HD22 0.01 0.10 -0.00 -0.04 7.74 7.81 1wo7A7 VAL 16 H 0.06 0.30 0.20 -0.55 8.24 8.26 1wo7A7 VAL 16 HA 0.12 -0.00 0.50 -0.75 4.13 4.00 1wo7A7 VAL 16 HB 0.17 0.07 0.16 -0.04 2.12 2.48 1wo7A7 VAL 16 HG13 0.04 0.01 0.10 -0.04 0.97 1.08 1wo7A7 VAL 16 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 1wo7A7 ALA 17 H 0.02 0.12 0.00 -0.55 8.40 8.00 1wo7A7 ALA 17 HA -0.05 0.15 0.40 -0.75 4.34 4.09 1wo7A7 ALA 17 HB3 -0.01 0.05 0.06 -0.04 1.41 1.47 1wo7A7 ALA 18 H 0.02 0.01 -0.31 -0.55 8.40 7.58 1wo7A7 ALA 18 HA 0.03 0.12 0.33 -0.75 4.34 4.06 1wo7A7 ALA 18 HB3 0.04 0.02 0.06 -0.04 1.41 1.49 1wo7A7 HIS 19 H 0.04 0.15 -0.84 -0.55 8.41 7.22 1wo7A7 HIS 19 HA -0.19 0.12 0.73 -0.75 4.63 4.54 1wo7A7 HIS 19 HB2 -0.06 -0.13 0.13 -0.04 3.26 3.16 1wo7A7 HIS 19 HB3 -0.07 0.10 0.29 -0.04 3.20 3.48 1wo7A7 HIS 19 HD2 -0.08 -0.11 -0.11 -0.04 6.97 6.62 1wo7A7 HIS 19 HE1 -0.14 -0.09 -0.11 -0.04 7.75 7.37 1wo7A7 ILE 20 H -0.26 0.47 0.21 -0.55 8.25 8.11 1wo7A7 ILE 20 HA -0.81 0.20 0.42 -0.75 4.18 3.24 1wo7A7 ILE 20 HB -0.31 -0.05 0.11 -0.04 1.89 1.61 1wo7A7 ILE 20 HG12 -0.29 -0.05 -0.06 -0.04 1.49 1.05 1wo7A7 ILE 20 HG13 -0.54 0.28 0.19 -0.04 1.21 1.09 1wo7A7 ILE 20 HG23 -0.17 0.01 -0.02 -0.04 0.93 0.70 1wo7A7 ILE 20 HD13 -0.14 -0.02 0.02 -0.04 0.88 0.70 1wo7A7 THR 21 H -0.26 0.34 -0.46 -0.55 8.28 7.35 1wo7A7 THR 21 HA -0.16 -0.03 0.32 -0.75 4.39 3.77 1wo7A7 THR 21 HB -0.06 0.05 0.04 -0.04 4.32 4.31 1wo7A7 THR 21 HG23 0.04 -0.07 -0.11 -0.04 1.22 1.04 1wo7A7 HIS 22 H -0.48 0.20 -0.24 -0.55 8.41 7.34 1wo7A7 HIS 22 HA -0.07 0.16 0.86 -0.75 4.63 4.83 1wo7A7 HIS 22 HB2 -0.03 -0.05 0.05 -0.04 3.26 3.19 1wo7A7 HIS 22 HB3 -0.05 -0.04 -0.01 -0.04 3.20 3.06 1wo7A7 HIS 22 HD2 -0.07 -0.09 -0.20 -0.04 6.97 6.57 1wo7A7 HIS 22 HE1 -0.02 -0.05 0.20 -0.04 7.75 7.84 1wo7A7 CYS 23 H -0.92 0.39 0.08 -0.55 8.50 7.51 1wo7A7 CYS 23 HA -0.12 -0.03 0.61 -0.75 4.58 4.29 1wo7A7 CYS 23 HB2 -0.98 0.11 -0.11 -0.04 2.97 1.94 1wo7A7 CYS 23 HB3 -0.30 -0.04 -0.10 -0.04 2.97 2.49 1wo7A7 TYR 24 H 0.13 -0.05 0.15 -0.55 8.29 7.98 1wo7A7 TYR 24 HA -0.05 0.22 0.79 -0.75 4.56 4.76 1wo7A7 TYR 24 HB2 0.01 -0.04 0.02 -0.04 3.06 3.00 1wo7A7 TYR 24 HB3 -0.00 -0.03 -0.05 -0.04 2.98 2.85 1wo7A7 TYR 24 HD2 -0.03 -0.04 -0.05 -0.04 7.15 6.99 1wo7A7 TYR 24 HE2 -0.04 -0.05 -0.02 -0.04 6.85 6.71 1wo7A7 LYS 25 H 0.21 0.05 0.11 -0.55 8.42 8.23 1wo7A7 LYS 25 HA 0.02 0.13 0.25 -0.75 4.32 3.97 1wo7A7 LYS 25 HB2 -0.01 -0.00 0.08 -0.04 1.87 1.90 1wo7A7 LYS 25 HB3 0.05 0.26 -0.00 -0.04 1.79 2.07 1wo7A7 LYS 25 HG2 0.08 -0.08 -0.20 -0.04 1.46 1.21 1wo7A7 LYS 25 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.43 1wo7A7 LYS 25 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.59 1wo7A7 LYS 25 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1wo7A7 LYS 25 HE2 -0.00 -0.04 -0.14 -0.04 2.99 2.76 1wo7A7 LYS 25 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84