============================================================================= 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. TYR 3 0.840 -7.763 -0.726 7.446 -99.200 -91.000 TYR 4 0.840 -7.280 6.464 5.124 -99.200 -91.000 HIS 19 0.900 0.086 1.101 0.771 -99.200 -91.000 HIS 22 0.900 3.366 0.452 -3.819 -99.200 -91.000 PHE 24 1.000 -0.580 10.100 -3.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A1 ALA 1 HA 0.14 -0.03 0.12 -0.75 4.34 3.83 1wo6A1 ALA 1 HB3 0.07 -0.02 0.07 -0.04 1.41 1.48 1wo6A1 VAL 2 H 0.00 0.11 0.11 -0.55 8.24 7.91 1wo6A1 VAL 2 HA -0.67 0.18 0.62 -0.75 4.13 3.51 1wo6A1 VAL 2 HB -0.29 -0.07 -0.04 -0.04 2.12 1.68 1wo6A1 VAL 2 HG13 -0.16 0.04 -0.01 -0.04 0.97 0.79 1wo6A1 VAL 2 HG23 -0.33 0.02 -0.05 -0.04 0.95 0.55 1wo6A1 TYR 3 H 0.05 0.02 -0.01 -0.55 8.29 7.80 1wo6A1 TYR 3 HA -0.16 0.11 0.39 -0.75 4.56 4.15 1wo6A1 TYR 3 HB2 -0.40 -0.05 0.08 -0.04 3.06 2.65 1wo6A1 TYR 3 HB3 -0.46 0.08 -0.04 -0.04 2.98 2.52 1wo6A1 TYR 3 HD2 -0.14 -0.03 0.05 -0.04 7.15 6.99 1wo6A1 TYR 3 HE2 -0.07 0.00 0.02 -0.04 6.85 6.76 1wo6A1 TYR 4 H -0.01 0.06 -0.64 -0.55 8.29 7.14 1wo6A1 TYR 4 HA 0.03 0.18 0.62 -0.75 4.56 4.64 1wo6A1 TYR 4 HB2 0.05 0.07 -0.03 -0.04 3.06 3.11 1wo6A1 TYR 4 HB3 0.01 0.10 0.13 -0.04 2.98 3.18 1wo6A1 TYR 4 HD2 0.04 0.08 -0.06 -0.04 7.15 7.17 1wo6A1 TYR 4 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 1wo6A1 CYS 5 H -0.01 0.44 -0.66 -0.55 8.50 7.72 1wo6A1 CYS 5 HA 0.09 0.04 0.72 -0.75 4.58 4.68 1wo6A1 CYS 5 HB2 -0.16 -0.03 0.13 -0.04 2.97 2.86 1wo6A1 CYS 5 HB3 -0.14 0.23 0.24 -0.04 2.97 3.25 1wo6A1 ILE 6 H 0.01 0.17 0.09 -0.55 8.25 7.97 1wo6A1 ILE 6 HA 0.00 0.21 0.65 -0.75 4.18 4.29 1wo6A1 ILE 6 HB 0.00 -0.01 0.18 -0.04 1.89 2.02 1wo6A1 ILE 6 HG12 -0.04 0.00 0.07 -0.04 1.49 1.48 1wo6A1 ILE 6 HG13 -0.01 -0.01 -0.07 -0.04 1.21 1.07 1wo6A1 ILE 6 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 1wo6A1 ILE 6 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 1wo6A1 LEU 7 H -0.00 0.19 -0.63 -0.55 8.37 7.39 1wo6A1 LEU 7 HA -0.01 0.26 0.91 -0.75 4.35 4.75 1wo6A1 LEU 7 HB2 0.02 -0.07 -0.06 -0.04 1.64 1.49 1wo6A1 LEU 7 HB3 -0.02 -0.08 -0.22 -0.04 1.64 1.28 1wo6A1 LEU 7 HG -0.02 0.10 -0.08 -0.04 1.64 1.61 1wo6A1 LEU 7 HD13 -0.06 -0.01 -0.09 -0.04 0.93 0.73 1wo6A1 LEU 7 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.68 1wo6A1 PRO 8 HA -0.03 0.13 0.46 -0.51 4.44 4.49 1wo6A1 PRO 8 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.24 1wo6A1 PRO 8 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1wo6A1 PRO 8 HG2 -0.02 -0.03 0.11 -0.04 2.03 2.04 1wo6A1 PRO 8 HG3 -0.01 0.08 0.07 -0.04 2.03 2.12 1wo6A1 PRO 8 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 1wo6A1 PRO 8 HD3 -0.01 0.24 0.14 -0.04 3.65 3.97 1wo6A1 LYS 9 H -0.02 0.15 -0.11 -0.55 8.42 7.89 1wo6A1 LYS 9 HA -0.02 0.25 0.83 -0.75 4.32 4.63 1wo6A1 LYS 9 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.91 1wo6A1 LYS 9 HB3 -0.02 0.03 0.10 -0.04 1.79 1.86 1wo6A1 LYS 9 HG2 -0.01 0.04 -0.04 -0.04 1.46 1.41 1wo6A1 LYS 9 HG3 -0.02 -0.03 -0.27 -0.04 1.46 1.11 1wo6A1 LYS 9 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1wo6A1 LYS 9 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1wo6A1 LYS 9 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1wo6A1 LYS 9 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1wo6A1 CYS 10 H -0.02 0.27 -0.36 -0.55 8.50 7.84 1wo6A1 CYS 10 HA -0.07 0.18 0.70 -0.75 4.58 4.64 1wo6A1 CYS 10 HB2 0.02 0.06 -0.06 -0.04 2.97 2.95 1wo6A1 CYS 10 HB3 0.10 -0.07 0.08 -0.04 2.97 3.04 1wo6A1 ALA 11 H 0.02 0.14 0.08 -0.55 8.40 8.10 1wo6A1 ALA 11 HA 0.08 0.19 0.79 -0.75 4.34 4.64 1wo6A1 ALA 11 HB3 0.03 -0.05 0.05 -0.04 1.41 1.40 1wo6A1 ALA 12 H 0.03 0.15 0.14 -0.55 8.40 8.17 1wo6A1 ALA 12 HA 0.00 0.21 0.50 -0.75 4.34 4.30 1wo6A1 ALA 12 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1wo6A1 ALA 13 H 0.01 0.01 0.01 -0.55 8.40 7.88 1wo6A1 ALA 13 HA -0.01 0.31 0.79 -0.75 4.34 4.68 1wo6A1 ALA 13 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1wo6A1 ALA 14 H -0.02 0.22 -0.72 -0.55 8.40 7.34 1wo6A1 ALA 14 HA -0.06 0.07 0.20 -0.75 4.34 3.81 1wo6A1 ALA 14 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.32 1wo6A1 ASN 15 H 0.00 -0.13 -0.41 -0.55 8.53 7.45 1wo6A1 ASN 15 HA -0.00 0.18 0.58 -0.75 4.76 4.77 1wo6A1 ASN 15 HB2 0.02 -0.11 0.00 -0.04 2.88 2.75 1wo6A1 ASN 15 HB3 0.01 0.15 -0.01 -0.04 2.79 2.91 1wo6A1 ASN 15 HD21 0.02 0.09 -0.03 -0.04 7.03 7.06 1wo6A1 ASN 15 HD22 0.03 0.06 -0.01 -0.04 7.74 7.78 1wo6A1 VAL 16 H 0.02 0.17 0.22 -0.55 8.24 8.11 1wo6A1 VAL 16 HA 0.13 0.22 0.82 -0.75 4.13 4.55 1wo6A1 VAL 16 HB 0.02 0.08 0.11 -0.04 2.12 2.29 1wo6A1 VAL 16 HG13 0.05 0.01 -0.01 -0.04 0.97 0.99 1wo6A1 VAL 16 HG23 0.12 0.02 -0.06 -0.04 0.95 0.98 1wo6A1 ALA 17 H 0.04 0.09 0.16 -0.55 8.40 8.14 1wo6A1 ALA 17 HA 0.02 0.15 0.34 -0.75 4.34 4.10 1wo6A1 ALA 17 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1wo6A1 ALA 18 H 0.03 -0.11 -0.73 -0.55 8.40 7.04 1wo6A1 ALA 18 HA -0.03 0.25 0.72 -0.75 4.34 4.52 1wo6A1 ALA 18 HB3 0.02 0.00 -0.05 -0.04 1.41 1.35 1wo6A1 HIS 19 H 0.09 -0.01 -0.33 -0.55 8.41 7.62 1wo6A1 HIS 19 HA -0.25 0.14 0.57 -0.75 4.63 4.34 1wo6A1 HIS 19 HB2 0.16 -0.05 0.02 -0.04 3.26 3.36 1wo6A1 HIS 19 HB3 0.01 0.17 0.31 -0.04 3.20 3.64 1wo6A1 HIS 19 HD2 0.19 -0.05 -0.06 -0.04 6.97 7.01 1wo6A1 HIS 19 HE1 0.03 0.52 -0.21 -0.04 7.75 8.05 1wo6A1 THR 20 H -0.08 0.64 0.10 -0.55 8.28 8.38 1wo6A1 THR 20 HA -0.58 0.13 0.35 -0.75 4.39 3.53 1wo6A1 THR 20 HB -0.01 -0.07 0.03 -0.04 4.32 4.23 1wo6A1 THR 20 HG23 -0.05 -0.05 -0.14 -0.04 1.22 0.94 1wo6A1 THR 21 H -0.32 0.02 -1.02 -0.55 8.28 6.41 1wo6A1 THR 21 HA -0.11 0.01 0.25 -0.75 4.39 3.79 1wo6A1 THR 21 HB -0.14 -0.01 -0.00 -0.04 4.32 4.13 1wo6A1 THR 21 HG23 -0.33 -0.02 -0.02 -0.04 1.22 0.81 1wo6A1 HIS 22 H -0.86 0.45 -0.18 -0.55 8.41 7.28 1wo6A1 HIS 22 HA 0.01 0.15 0.81 -0.75 4.63 4.84 1wo6A1 HIS 22 HB2 0.00 -0.05 -0.03 -0.04 3.26 3.14 1wo6A1 HIS 22 HB3 0.00 -0.02 0.02 -0.04 3.20 3.16 1wo6A1 HIS 22 HD2 -0.10 -0.10 0.00 -0.04 6.97 6.74 1wo6A1 HIS 22 HE1 0.04 -0.01 0.00 -0.04 7.75 7.73 1wo6A1 CYS 23 H -0.24 0.34 0.01 -0.55 8.50 8.06 1wo6A1 CYS 23 HA -0.03 0.06 0.63 -0.75 4.58 4.49 1wo6A1 CYS 23 HB2 -0.74 0.02 -0.08 -0.04 2.97 2.14 1wo6A1 CYS 23 HB3 -0.10 -0.05 -0.07 -0.04 2.97 2.71 1wo6A1 PHE 24 H -0.37 0.15 0.10 -0.55 8.34 7.66 1wo6A1 PHE 24 HA -0.02 0.26 0.69 -0.75 4.62 4.80 1wo6A1 PHE 24 HB2 0.00 -0.01 0.19 -0.04 3.15 3.29 1wo6A1 PHE 24 HB3 -0.00 0.08 0.02 -0.04 3.06 3.12 1wo6A1 PHE 24 HD2 0.01 0.07 0.07 -0.04 7.28 7.39 1wo6A1 PHE 24 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1wo6A1 PHE 24 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.29 1wo6A1 LYS 25 H -0.09 0.14 -0.70 -0.55 8.42 7.22 1wo6A1 LYS 25 HA 0.07 0.12 0.08 -0.75 4.32 3.84 1wo6A1 LYS 25 HB2 0.08 0.17 -0.32 -0.04 1.87 1.76 1wo6A1 LYS 25 HB3 0.05 -0.05 0.07 -0.04 1.79 1.82 1wo6A1 LYS 25 HG2 0.18 0.06 -0.02 -0.04 1.46 1.64 1wo6A1 LYS 25 HG3 0.11 0.02 -0.08 -0.04 1.46 1.47 1wo6A1 LYS 25 HD2 0.09 -0.03 -0.05 -0.04 1.69 1.66 1wo6A1 LYS 25 HD3 0.07 -0.01 -0.16 -0.04 1.68 1.55 1wo6A1 LYS 25 HE2 0.06 0.02 -0.03 -0.04 2.99 3.00 1wo6A1 LYS 25 HE3 0.09 -0.04 -0.02 -0.04 2.99 2.98