============================================================================= 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 -7.493 -1.066 7.920 -99.200 -91.000 TYR 4 0.840 -8.100 6.388 4.929 -99.200 -91.000 HIS 19 0.900 -0.073 1.078 0.843 -99.200 -91.000 HIS 22 0.900 3.142 -0.619 -3.595 -99.200 -91.000 PHE 24 1.000 -1.332 8.492 -5.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A18 ALA 1 HA 0.15 -0.02 0.12 -0.75 4.34 3.84 1wo6A18 ALA 1 HB3 0.11 -0.03 0.06 -0.04 1.41 1.51 1wo6A18 VAL 2 H -0.13 0.10 0.09 -0.55 8.24 7.75 1wo6A18 VAL 2 HA -0.71 0.16 0.53 -0.75 4.13 3.35 1wo6A18 VAL 2 HB -0.28 -0.05 -0.12 -0.04 2.12 1.62 1wo6A18 VAL 2 HG13 -0.42 -0.03 -0.02 -0.04 0.97 0.47 1wo6A18 VAL 2 HG23 -0.28 0.01 -0.11 -0.04 0.95 0.53 1wo6A18 TYR 3 H -0.11 0.02 -0.04 -0.55 8.29 7.62 1wo6A18 TYR 3 HA -0.15 0.13 0.44 -0.75 4.56 4.23 1wo6A18 TYR 3 HB2 -0.20 -0.05 0.07 -0.04 3.06 2.84 1wo6A18 TYR 3 HB3 -0.36 0.08 -0.04 -0.04 2.98 2.62 1wo6A18 TYR 3 HD2 -0.11 0.02 0.04 -0.04 7.15 7.06 1wo6A18 TYR 3 HE2 -0.06 0.01 0.00 -0.04 6.85 6.77 1wo6A18 TYR 4 H 0.08 0.01 -0.53 -0.55 8.29 7.30 1wo6A18 TYR 4 HA 0.03 0.18 0.64 -0.75 4.56 4.65 1wo6A18 TYR 4 HB2 0.05 0.04 -0.02 -0.04 3.06 3.09 1wo6A18 TYR 4 HB3 0.03 0.15 0.13 -0.04 2.98 3.25 1wo6A18 TYR 4 HD2 0.04 0.01 -0.03 -0.04 7.15 7.13 1wo6A18 TYR 4 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1wo6A18 CYS 5 H -0.02 0.24 -0.81 -0.55 8.50 7.37 1wo6A18 CYS 5 HA 0.07 0.05 0.62 -0.75 4.58 4.57 1wo6A18 CYS 5 HB2 -0.35 0.08 0.13 -0.04 2.97 2.79 1wo6A18 CYS 5 HB3 -0.15 0.21 0.20 -0.04 2.97 3.19 1wo6A18 ILE 6 H -0.01 0.23 0.09 -0.55 8.25 8.01 1wo6A18 ILE 6 HA 0.01 0.19 0.64 -0.75 4.18 4.27 1wo6A18 ILE 6 HB 0.02 -0.01 0.18 -0.04 1.89 2.04 1wo6A18 ILE 6 HG12 -0.01 0.05 0.03 -0.04 1.49 1.52 1wo6A18 ILE 6 HG13 -0.07 -0.07 -0.01 -0.04 1.21 1.02 1wo6A18 ILE 6 HG23 0.05 0.05 -0.09 -0.04 0.93 0.90 1wo6A18 ILE 6 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 1wo6A18 LEU 7 H 0.00 0.15 -0.76 -0.55 8.37 7.21 1wo6A18 LEU 7 HA -0.01 0.28 0.79 -0.75 4.35 4.65 1wo6A18 LEU 7 HB2 -0.04 0.01 -0.18 -0.04 1.64 1.38 1wo6A18 LEU 7 HB3 -0.01 -0.10 0.11 -0.04 1.64 1.60 1wo6A18 LEU 7 HG -0.02 0.09 -0.05 -0.04 1.64 1.62 1wo6A18 LEU 7 HD13 -0.06 0.00 -0.08 -0.04 0.93 0.75 1wo6A18 LEU 7 HD23 -0.06 -0.01 -0.41 -0.04 0.89 0.38 1wo6A18 PRO 8 HA -0.02 0.05 0.39 -0.51 4.44 4.35 1wo6A18 PRO 8 HB2 -0.01 0.04 0.22 -0.04 2.28 2.49 1wo6A18 PRO 8 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1wo6A18 PRO 8 HG2 -0.00 0.05 0.02 -0.04 2.03 2.06 1wo6A18 PRO 8 HG3 -0.00 0.06 -0.01 -0.04 2.03 2.04 1wo6A18 PRO 8 HD2 -0.00 0.13 0.00 -0.04 3.68 3.77 1wo6A18 PRO 8 HD3 -0.00 0.18 -0.39 -0.04 3.65 3.40 1wo6A18 LYS 9 H -0.03 0.65 0.09 -0.55 8.42 8.57 1wo6A18 LYS 9 HA -0.03 0.06 0.30 -0.75 4.32 3.89 1wo6A18 LYS 9 HB2 -0.02 0.05 -0.56 -0.04 1.87 1.30 1wo6A18 LYS 9 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.78 1wo6A18 LYS 9 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.42 1wo6A18 LYS 9 HG3 -0.02 -0.03 0.14 -0.04 1.46 1.51 1wo6A18 LYS 9 HD2 -0.01 0.22 0.11 -0.04 1.69 1.97 1wo6A18 LYS 9 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.59 1wo6A18 LYS 9 HE2 -0.01 0.01 0.07 -0.04 2.99 3.02 1wo6A18 LYS 9 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 1wo6A18 CYS 10 H -0.06 0.04 0.29 -0.55 8.50 8.22 1wo6A18 CYS 10 HA -0.30 0.25 0.95 -0.75 4.58 4.73 1wo6A18 CYS 10 HB2 -1.10 0.02 0.07 -0.04 2.97 1.92 1wo6A18 CYS 10 HB3 -0.18 0.03 0.05 -0.04 2.97 2.83 1wo6A18 ALA 11 H -0.01 0.02 0.22 -0.55 8.40 8.09 1wo6A18 ALA 11 HA 0.06 0.29 0.77 -0.75 4.34 4.70 1wo6A18 ALA 11 HB3 0.17 -0.04 0.05 -0.04 1.41 1.55 1wo6A18 ALA 12 H 0.04 0.12 0.11 -0.55 8.40 8.11 1wo6A18 ALA 12 HA -0.00 0.14 0.56 -0.75 4.34 4.28 1wo6A18 ALA 12 HB3 0.00 0.04 -0.03 -0.04 1.41 1.38 1wo6A18 ALA 13 H 0.01 -0.00 0.15 -0.55 8.40 8.01 1wo6A18 ALA 13 HA -0.01 0.32 0.84 -0.75 4.34 4.74 1wo6A18 ALA 13 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1wo6A18 ALA 14 H -0.02 0.04 0.04 -0.55 8.40 7.91 1wo6A18 ALA 14 HA -0.07 0.05 0.28 -0.75 4.34 3.85 1wo6A18 ALA 14 HB3 -0.06 0.04 -0.06 -0.04 1.41 1.30 1wo6A18 ASN 15 H -0.01 -0.11 -0.49 -0.55 8.53 7.37 1wo6A18 ASN 15 HA -0.04 0.24 0.88 -0.75 4.76 5.09 1wo6A18 ASN 15 HB2 -0.00 -0.18 0.00 -0.04 2.88 2.66 1wo6A18 ASN 15 HB3 -0.01 0.20 -0.01 -0.04 2.79 2.94 1wo6A18 ASN 15 HD21 0.00 0.10 -0.02 -0.04 7.03 7.06 1wo6A18 ASN 15 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 1wo6A18 VAL 16 H -0.02 0.20 0.21 -0.55 8.24 8.08 1wo6A18 VAL 16 HA 0.07 0.22 0.84 -0.75 4.13 4.50 1wo6A18 VAL 16 HB -0.05 0.06 0.10 -0.04 2.12 2.20 1wo6A18 VAL 16 HG13 0.02 0.02 -0.00 -0.04 0.97 0.97 1wo6A18 VAL 16 HG23 0.05 0.05 0.02 -0.04 0.95 1.02 1wo6A18 ALA 17 H 0.01 0.10 0.16 -0.55 8.40 8.13 1wo6A18 ALA 17 HA 0.00 0.15 0.37 -0.75 4.34 4.11 1wo6A18 ALA 17 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1wo6A18 ALA 18 H 0.01 -0.11 -0.70 -0.55 8.40 7.05 1wo6A18 ALA 18 HA -0.06 0.27 0.73 -0.75 4.34 4.52 1wo6A18 ALA 18 HB3 0.00 0.00 -0.05 -0.04 1.41 1.32 1wo6A18 HIS 19 H 0.05 0.02 -0.38 -0.55 8.41 7.55 1wo6A18 HIS 19 HA -0.31 0.14 0.60 -0.75 4.63 4.30 1wo6A18 HIS 19 HB2 0.10 -0.06 0.09 -0.04 3.26 3.36 1wo6A18 HIS 19 HB3 -0.03 0.12 0.33 -0.04 3.20 3.58 1wo6A18 HIS 19 HD2 0.16 -0.05 -0.04 -0.04 6.97 6.99 1wo6A18 HIS 19 HE1 -0.00 0.20 -0.14 -0.04 7.75 7.77 1wo6A18 THR 20 H -0.10 0.53 0.10 -0.55 8.28 8.26 1wo6A18 THR 20 HA -0.60 0.08 0.35 -0.75 4.39 3.46 1wo6A18 THR 20 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 1wo6A18 THR 20 HG23 -0.06 -0.06 -0.11 -0.04 1.22 0.95 1wo6A18 THR 21 H -0.32 -0.01 -1.02 -0.55 8.28 6.38 1wo6A18 THR 21 HA -0.12 0.02 0.27 -0.75 4.39 3.80 1wo6A18 THR 21 HB -0.15 -0.02 -0.01 -0.04 4.32 4.10 1wo6A18 THR 21 HG23 -0.35 -0.02 -0.03 -0.04 1.22 0.77 1wo6A18 HIS 22 H -0.81 0.43 -0.16 -0.55 8.41 7.32 1wo6A18 HIS 22 HA -0.02 0.16 0.84 -0.75 4.63 4.85 1wo6A18 HIS 22 HB2 -0.02 -0.04 0.01 -0.04 3.26 3.17 1wo6A18 HIS 22 HB3 -0.02 -0.01 0.04 -0.04 3.20 3.17 1wo6A18 HIS 22 HD2 -0.15 -0.09 0.01 -0.04 6.97 6.70 1wo6A18 HIS 22 HE1 0.02 -0.09 -0.10 -0.04 7.75 7.53 1wo6A18 CYS 23 H -0.23 0.34 0.03 -0.55 8.50 8.10 1wo6A18 CYS 23 HA -0.10 0.10 0.65 -0.75 4.58 4.48 1wo6A18 CYS 23 HB2 -0.78 0.02 -0.10 -0.04 2.97 2.06 1wo6A18 CYS 23 HB3 -0.17 -0.06 -0.09 -0.04 2.97 2.60 1wo6A18 PHE 24 H -0.65 0.14 0.07 -0.55 8.34 7.35 1wo6A18 PHE 24 HA -0.02 0.26 0.67 -0.75 4.62 4.77 1wo6A18 PHE 24 HB2 0.00 -0.00 0.20 -0.04 3.15 3.30 1wo6A18 PHE 24 HB3 -0.00 0.07 0.04 -0.04 3.06 3.13 1wo6A18 PHE 24 HD2 0.01 0.06 0.07 -0.04 7.28 7.37 1wo6A18 PHE 24 HE2 0.02 0.02 0.01 -0.04 7.38 7.38 1wo6A18 PHE 24 HZ 0.02 0.01 -0.00 -0.04 7.32 7.31 1wo6A18 LYS 25 H -0.07 0.23 -0.73 -0.55 8.42 7.28 1wo6A18 LYS 25 HA 0.10 0.17 0.09 -0.75 4.32 3.92 1wo6A18 LYS 25 HB2 0.07 -0.05 -0.38 -0.04 1.87 1.47 1wo6A18 LYS 25 HB3 0.07 0.08 0.13 -0.04 1.79 2.02 1wo6A18 LYS 25 HG2 0.04 -0.06 0.00 -0.04 1.46 1.40 1wo6A18 LYS 25 HG3 0.10 0.13 0.02 -0.04 1.46 1.67 1wo6A18 LYS 25 HD2 0.10 0.06 -0.01 -0.04 1.69 1.80 1wo6A18 LYS 25 HD3 0.06 -0.03 -0.06 -0.04 1.68 1.61 1wo6A18 LYS 25 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.96 1wo6A18 LYS 25 HE3 0.09 -0.01 -0.00 -0.04 2.99 3.03