============================================================================= 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 -2.736 0.628 8.612 -99.200 -91.000 TYR 6 0.840 -3.852 3.058 -5.218 -99.200 -91.000 HIS 19 0.900 -1.122 -0.106 0.562 -99.200 -91.000 HIS 22 0.900 2.746 -1.775 -4.533 -99.200 -91.000 TYR 24 0.840 5.194 5.606 -0.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A10 PHE 1 HA 0.06 -0.10 0.22 -0.75 4.62 4.05 1wo7A10 PHE 1 HB2 -0.01 0.10 0.02 -0.04 3.15 3.22 1wo7A10 PHE 1 HB3 -0.05 -0.18 -0.07 -0.04 3.06 2.72 1wo7A10 PHE 1 HD2 0.01 -0.05 0.04 -0.04 7.28 7.23 1wo7A10 PHE 1 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 1wo7A10 PHE 1 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1wo7A10 VAL 2 H 0.12 0.08 0.07 -0.55 8.24 7.96 1wo7A10 VAL 2 HA -0.96 0.14 0.34 -0.75 4.13 2.89 1wo7A10 VAL 2 HB 0.02 0.05 -0.00 -0.04 2.12 2.16 1wo7A10 VAL 2 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.71 1wo7A10 VAL 2 HG23 -0.06 0.00 -0.18 -0.04 0.95 0.67 1wo7A10 SER 3 H -0.02 0.01 -0.34 -0.55 8.46 7.57 1wo7A10 SER 3 HA -0.07 0.08 0.38 -0.75 4.49 4.13 1wo7A10 SER 3 HB2 -0.10 -0.06 0.01 -0.04 3.95 3.75 1wo7A10 SER 3 HB3 -0.08 0.08 -0.07 -0.04 3.93 3.82 1wo7A10 THR 4 H -0.03 0.18 -0.50 -0.55 8.28 7.37 1wo7A10 THR 4 HA -0.01 0.20 0.79 -0.75 4.39 4.61 1wo7A10 THR 4 HB 0.08 0.08 0.06 -0.04 4.32 4.50 1wo7A10 THR 4 HG23 0.04 -0.01 0.05 -0.04 1.22 1.26 1wo7A10 CYS 5 H -0.16 0.20 -0.57 -0.55 8.50 7.43 1wo7A10 CYS 5 HA -0.02 0.03 0.38 -0.75 4.58 4.22 1wo7A10 CYS 5 HB2 -0.57 -0.08 0.11 -0.04 2.97 2.39 1wo7A10 CYS 5 HB3 -0.17 0.03 0.01 -0.04 2.97 2.80 1wo7A10 TYR 6 H -0.13 0.03 0.16 -0.55 8.29 7.79 1wo7A10 TYR 6 HA 0.02 0.20 0.76 -0.75 4.56 4.79 1wo7A10 TYR 6 HB2 0.03 -0.01 0.02 -0.04 3.06 3.06 1wo7A10 TYR 6 HB3 0.04 0.05 0.05 -0.04 2.98 3.08 1wo7A10 TYR 6 HD2 0.06 0.03 -0.05 -0.04 7.15 7.15 1wo7A10 TYR 6 HE2 0.04 0.01 -0.00 -0.04 6.85 6.86 1wo7A10 LEU 7 H -1.10 -0.03 0.12 -0.55 8.37 6.82 1wo7A10 LEU 7 HA -0.01 0.16 0.66 -0.75 4.35 4.41 1wo7A10 LEU 7 HB2 -0.06 0.06 0.07 -0.04 1.64 1.67 1wo7A10 LEU 7 HB3 -0.18 -0.04 0.08 -0.04 1.64 1.47 1wo7A10 LEU 7 HG -0.52 -0.15 0.11 -0.04 1.64 1.04 1wo7A10 LEU 7 HD13 0.00 -0.02 -0.22 -0.04 0.93 0.66 1wo7A10 LEU 7 HD23 -0.08 -0.00 0.00 -0.04 0.89 0.76 1wo7A10 PRO 8 HA -0.03 0.07 0.41 -0.51 4.44 4.38 1wo7A10 PRO 8 HB2 -0.01 -0.04 0.10 -0.04 2.28 2.28 1wo7A10 PRO 8 HB3 -0.01 0.08 0.10 -0.04 2.02 2.15 1wo7A10 PRO 8 HG2 -0.01 0.03 -0.04 -0.04 2.03 1.98 1wo7A10 PRO 8 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 1wo7A10 PRO 8 HD2 -0.00 0.08 0.18 -0.04 3.68 3.89 1wo7A10 PRO 8 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 1wo7A10 LYS 9 H -0.02 0.14 0.12 -0.55 8.42 8.11 1wo7A10 LYS 9 HA -0.01 0.01 0.27 -0.75 4.32 3.83 1wo7A10 LYS 9 HB2 -0.03 0.21 -0.31 -0.04 1.87 1.69 1wo7A10 LYS 9 HB3 -0.03 0.01 0.22 -0.04 1.79 1.94 1wo7A10 LYS 9 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.43 1wo7A10 LYS 9 HG3 -0.02 -0.04 -0.08 -0.04 1.46 1.28 1wo7A10 LYS 9 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 1wo7A10 LYS 9 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 1wo7A10 LYS 9 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 1wo7A10 LYS 9 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1wo7A10 CYS 10 H -0.01 -0.06 -0.27 -0.55 8.50 7.61 1wo7A10 CYS 10 HA 0.09 0.27 0.91 -0.75 4.58 5.10 1wo7A10 CYS 10 HB2 0.03 0.27 -0.14 -0.04 2.97 3.09 1wo7A10 CYS 10 HB3 -0.01 -0.01 -0.04 -0.04 2.97 2.88 1wo7A10 ALA 11 H -0.01 0.04 0.02 -0.55 8.40 7.90 1wo7A10 ALA 11 HA -0.01 0.03 0.56 -0.75 4.34 4.16 1wo7A10 ALA 11 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 1wo7A10 ALA 12 H 0.01 0.42 -0.40 -0.55 8.40 7.90 1wo7A10 ALA 12 HA -0.00 0.25 0.84 -0.75 4.34 4.68 1wo7A10 ALA 12 HB3 0.00 0.02 -0.12 -0.04 1.41 1.27 1wo7A10 ALA 13 H 0.02 0.08 0.15 -0.55 8.40 8.10 1wo7A10 ALA 13 HA 0.01 0.25 0.71 -0.75 4.34 4.56 1wo7A10 ALA 13 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46 1wo7A10 ALA 14 H 0.01 -0.00 -0.10 -0.55 8.40 7.77 1wo7A10 ALA 14 HA 0.00 0.01 0.19 -0.75 4.34 3.78 1wo7A10 ALA 14 HB3 0.00 0.05 -0.06 -0.04 1.41 1.36 1wo7A10 ASN 15 H 0.03 0.07 -0.17 -0.55 8.53 7.91 1wo7A10 ASN 15 HA 0.04 0.24 0.93 -0.75 4.76 5.22 1wo7A10 ASN 15 HB2 0.03 0.05 -0.07 -0.04 2.88 2.84 1wo7A10 ASN 15 HB3 0.03 -0.24 -0.02 -0.04 2.79 2.51 1wo7A10 ASN 15 HD21 0.02 -0.09 0.00 -0.04 7.03 6.93 1wo7A10 ASN 15 HD22 0.02 0.08 0.01 -0.04 7.74 7.80 1wo7A10 VAL 16 H 0.08 0.28 0.15 -0.55 8.24 8.20 1wo7A10 VAL 16 HA 0.13 -0.03 0.46 -0.75 4.13 3.93 1wo7A10 VAL 16 HB 0.24 0.04 0.16 -0.04 2.12 2.52 1wo7A10 VAL 16 HG13 0.04 0.02 0.06 -0.04 0.97 1.05 1wo7A10 VAL 16 HG23 -0.12 0.03 0.03 -0.04 0.95 0.85 1wo7A10 ALA 17 H 0.02 0.10 -0.11 -0.55 8.40 7.86 1wo7A10 ALA 17 HA -0.05 0.14 0.39 -0.75 4.34 4.07 1wo7A10 ALA 17 HB3 -0.00 0.04 0.04 -0.04 1.41 1.46 1wo7A10 ALA 18 H 0.02 0.03 -0.28 -0.55 8.40 7.63 1wo7A10 ALA 18 HA 0.02 0.09 0.35 -0.75 4.34 4.04 1wo7A10 ALA 18 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1wo7A10 HIS 19 H 0.03 0.15 -0.79 -0.55 8.41 7.25 1wo7A10 HIS 19 HA -0.23 0.14 0.73 -0.75 4.63 4.52 1wo7A10 HIS 19 HB2 -0.07 -0.05 0.06 -0.04 3.26 3.16 1wo7A10 HIS 19 HB3 -0.08 0.07 0.24 -0.04 3.20 3.38 1wo7A10 HIS 19 HD2 -0.09 -0.09 -0.16 -0.04 6.97 6.59 1wo7A10 HIS 19 HE1 -0.10 -0.10 -0.06 -0.04 7.75 7.44 1wo7A10 ILE 20 H -0.29 0.48 0.21 -0.55 8.25 8.09 1wo7A10 ILE 20 HA -0.93 0.28 0.46 -0.75 4.18 3.24 1wo7A10 ILE 20 HB -0.36 -0.03 0.12 -0.04 1.89 1.59 1wo7A10 ILE 20 HG12 -0.46 -0.04 -0.08 -0.04 1.49 0.87 1wo7A10 ILE 20 HG13 -1.01 0.24 0.16 -0.04 1.21 0.56 1wo7A10 ILE 20 HG23 -0.17 0.03 -0.03 -0.04 0.93 0.71 1wo7A10 ILE 20 HD13 -0.03 -0.03 0.01 -0.04 0.88 0.79 1wo7A10 THR 21 H -0.29 0.35 -0.50 -0.55 8.28 7.30 1wo7A10 THR 21 HA -0.09 -0.03 0.30 -0.75 4.39 3.82 1wo7A10 THR 21 HB -0.04 0.06 0.03 -0.04 4.32 4.32 1wo7A10 THR 21 HG23 0.00 -0.07 -0.11 -0.04 1.22 1.01 1wo7A10 HIS 22 H -0.51 0.22 -0.25 -0.55 8.41 7.32 1wo7A10 HIS 22 HA -0.00 0.16 0.85 -0.75 4.63 4.89 1wo7A10 HIS 22 HB2 -0.01 -0.04 0.06 -0.04 3.26 3.23 1wo7A10 HIS 22 HB3 -0.03 -0.04 -0.01 -0.04 3.20 3.08 1wo7A10 HIS 22 HD2 -0.05 -0.07 -0.22 -0.04 6.97 6.59 1wo7A10 HIS 22 HE1 -0.02 -0.01 0.19 -0.04 7.75 7.86 1wo7A10 CYS 23 H -0.88 0.38 0.06 -0.55 8.50 7.51 1wo7A10 CYS 23 HA 0.01 0.03 0.63 -0.75 4.58 4.49 1wo7A10 CYS 23 HB2 -0.94 0.10 -0.02 -0.04 2.97 2.07 1wo7A10 CYS 23 HB3 -0.17 -0.04 -0.01 -0.04 2.97 2.70 1wo7A10 TYR 24 H 0.12 0.24 0.25 -0.55 8.29 8.35 1wo7A10 TYR 24 HA -0.03 0.16 0.72 -0.75 4.56 4.65 1wo7A10 TYR 24 HB2 -0.01 0.10 -0.10 -0.04 3.06 3.01 1wo7A10 TYR 24 HB3 -0.01 -0.20 0.08 -0.04 2.98 2.80 1wo7A10 TYR 24 HD2 -0.04 -0.06 -0.04 -0.04 7.15 6.97 1wo7A10 TYR 24 HE2 -0.06 -0.05 -0.01 -0.04 6.85 6.69 1wo7A10 LYS 25 H 0.19 0.12 0.05 -0.55 8.42 8.22 1wo7A10 LYS 25 HA 0.03 0.22 0.59 -0.75 4.32 4.41 1wo7A10 LYS 25 HB2 -0.00 0.01 0.06 -0.04 1.87 1.90 1wo7A10 LYS 25 HB3 0.02 0.08 -0.21 -0.04 1.79 1.64 1wo7A10 LYS 25 HG2 0.08 -0.02 -0.01 -0.04 1.46 1.47 1wo7A10 LYS 25 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 1wo7A10 LYS 25 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1wo7A10 LYS 25 HD3 0.00 0.01 -0.02 -0.04 1.68 1.64 1wo7A10 LYS 25 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1wo7A10 LYS 25 HE3 0.05 0.02 -0.10 -0.04 2.99 2.91