============================================================================= 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 -7.436 1.794 7.934 -99.200 -91.000 TYR 4 0.840 -7.580 7.418 2.926 -99.200 -91.000 HIS 19 0.900 -0.149 0.882 0.947 -99.200 -91.000 HIS 22 0.900 3.335 -0.626 -3.427 -99.200 -91.000 PHE 24 1.000 -1.448 7.963 -5.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A16 ALA 1 HA 0.10 -0.11 0.18 -0.75 4.34 3.77 1wo6A16 ALA 1 HB3 0.12 0.02 0.06 -0.04 1.41 1.57 1wo6A16 VAL 2 H 0.01 0.13 0.10 -0.55 8.24 7.92 1wo6A16 VAL 2 HA -0.76 -0.05 0.31 -0.75 4.13 2.88 1wo6A16 VAL 2 HB -0.30 -0.03 -0.04 -0.04 2.12 1.71 1wo6A16 VAL 2 HG13 -0.14 0.01 -0.28 -0.04 0.97 0.52 1wo6A16 VAL 2 HG23 -0.28 -0.02 0.12 -0.04 0.95 0.73 1wo6A16 TYR 3 H 0.14 0.05 -0.59 -0.55 8.29 7.34 1wo6A16 TYR 3 HA -0.14 0.22 0.71 -0.75 4.56 4.60 1wo6A16 TYR 3 HB2 -0.07 0.03 -0.00 -0.04 3.06 2.98 1wo6A16 TYR 3 HB3 -0.34 0.00 -0.08 -0.04 2.98 2.52 1wo6A16 TYR 3 HD2 -0.14 0.09 -0.00 -0.04 7.15 7.07 1wo6A16 TYR 3 HE2 -0.06 -0.02 0.01 -0.04 6.85 6.73 1wo6A16 TYR 4 H 0.21 0.06 -0.04 -0.55 8.29 7.98 1wo6A16 TYR 4 HA 0.05 0.30 0.69 -0.75 4.56 4.85 1wo6A16 TYR 4 HB2 0.08 -0.01 0.10 -0.04 3.06 3.18 1wo6A16 TYR 4 HB3 0.04 -0.12 0.22 -0.04 2.98 3.08 1wo6A16 TYR 4 HD2 0.05 -0.01 0.01 -0.04 7.15 7.16 1wo6A16 TYR 4 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 1wo6A16 CYS 5 H 0.01 0.23 -0.91 -0.55 8.50 7.28 1wo6A16 CYS 5 HA 0.19 -0.02 0.43 -0.75 4.58 4.43 1wo6A16 CYS 5 HB2 -0.29 -0.13 0.02 -0.04 2.97 2.52 1wo6A16 CYS 5 HB3 -0.11 0.20 0.06 -0.04 2.97 3.08 1wo6A16 ILE 6 H 0.03 0.58 0.08 -0.55 8.25 8.39 1wo6A16 ILE 6 HA 0.01 0.09 0.27 -0.75 4.18 3.80 1wo6A16 ILE 6 HB 0.01 0.02 0.03 -0.04 1.89 1.90 1wo6A16 ILE 6 HG12 -0.05 0.04 0.01 -0.04 1.49 1.45 1wo6A16 ILE 6 HG13 -0.11 -0.16 0.11 -0.04 1.21 1.01 1wo6A16 ILE 6 HG23 0.07 0.02 -0.01 -0.04 0.93 0.98 1wo6A16 ILE 6 HD13 -0.05 0.00 -0.21 -0.04 0.88 0.58 1wo6A16 LEU 7 H -0.03 -0.11 -0.42 -0.55 8.37 7.26 1wo6A16 LEU 7 HA -0.03 0.12 0.30 -0.75 4.35 3.99 1wo6A16 LEU 7 HB2 -0.04 -0.09 0.02 -0.04 1.64 1.49 1wo6A16 LEU 7 HB3 -0.01 -0.16 -0.12 -0.04 1.64 1.31 1wo6A16 LEU 7 HG -0.03 0.06 -0.01 -0.04 1.64 1.62 1wo6A16 LEU 7 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 1wo6A16 LEU 7 HD23 -0.06 -0.01 -0.30 -0.04 0.89 0.48 1wo6A16 PRO 8 HA -0.02 0.10 0.45 -0.51 4.44 4.46 1wo6A16 PRO 8 HB2 -0.01 0.03 0.13 -0.04 2.28 2.39 1wo6A16 PRO 8 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1wo6A16 PRO 8 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 1wo6A16 PRO 8 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1wo6A16 PRO 8 HD2 -0.02 0.05 0.10 -0.04 3.68 3.76 1wo6A16 PRO 8 HD3 -0.01 0.17 0.17 -0.04 3.65 3.93 1wo6A16 LYS 9 H -0.02 0.36 0.21 -0.55 8.42 8.41 1wo6A16 LYS 9 HA -0.02 -0.10 0.31 -0.75 4.32 3.75 1wo6A16 LYS 9 HB2 -0.02 0.24 -0.20 -0.04 1.87 1.85 1wo6A16 LYS 9 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 1wo6A16 LYS 9 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 1wo6A16 LYS 9 HG3 -0.02 0.01 -0.12 -0.04 1.46 1.29 1wo6A16 LYS 9 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1wo6A16 LYS 9 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.61 1wo6A16 LYS 9 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1wo6A16 LYS 9 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 1wo6A16 CYS 10 H -0.03 0.11 -0.13 -0.55 8.50 7.91 1wo6A16 CYS 10 HA -0.15 0.17 0.25 -0.75 4.58 4.10 1wo6A16 CYS 10 HB2 -0.65 0.07 -0.02 -0.04 2.97 2.33 1wo6A16 CYS 10 HB3 -0.09 -0.02 -0.03 -0.04 2.97 2.80 1wo6A16 ALA 11 H -0.02 -0.19 -0.16 -0.55 8.40 7.49 1wo6A16 ALA 11 HA -0.03 0.30 0.71 -0.75 4.34 4.56 1wo6A16 ALA 11 HB3 0.09 -0.02 -0.11 -0.04 1.41 1.33 1wo6A16 ALA 12 H 0.02 -0.08 0.08 -0.55 8.40 7.88 1wo6A16 ALA 12 HA -0.01 -0.06 0.39 -0.75 4.34 3.91 1wo6A16 ALA 12 HB3 -0.01 0.06 0.06 -0.04 1.41 1.48 1wo6A16 ALA 13 H 0.01 -0.08 0.09 -0.55 8.40 7.88 1wo6A16 ALA 13 HA 0.00 0.24 0.54 -0.75 4.34 4.37 1wo6A16 ALA 13 HB3 0.02 0.04 -0.05 -0.04 1.41 1.38 1wo6A16 ALA 14 H -0.01 0.06 0.10 -0.55 8.40 8.01 1wo6A16 ALA 14 HA -0.03 0.05 0.29 -0.75 4.34 3.90 1wo6A16 ALA 14 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 1wo6A16 ASN 15 H 0.02 -0.11 -0.53 -0.55 8.53 7.37 1wo6A16 ASN 15 HA 0.02 0.17 0.83 -0.75 4.76 5.03 1wo6A16 ASN 15 HB2 0.05 -0.15 -0.12 -0.04 2.88 2.62 1wo6A16 ASN 15 HB3 0.03 0.19 -0.06 -0.04 2.79 2.91 1wo6A16 ASN 15 HD21 0.05 0.09 -0.10 -0.04 7.03 7.03 1wo6A16 ASN 15 HD22 0.08 0.03 -0.16 -0.04 7.74 7.65 1wo6A16 VAL 16 H 0.03 0.23 0.16 -0.55 8.24 8.12 1wo6A16 VAL 16 HA 0.07 0.16 0.83 -0.75 4.13 4.44 1wo6A16 VAL 16 HB 0.03 0.07 0.16 -0.04 2.12 2.34 1wo6A16 VAL 16 HG13 0.08 0.01 -0.07 -0.04 0.97 0.95 1wo6A16 VAL 16 HG23 0.00 0.03 -0.25 -0.04 0.95 0.69 1wo6A16 ALA 17 H 0.04 0.19 0.17 -0.55 8.40 8.26 1wo6A16 ALA 17 HA 0.03 0.13 0.39 -0.75 4.34 4.14 1wo6A16 ALA 17 HB3 0.02 0.05 0.10 -0.04 1.41 1.53 1wo6A16 ALA 18 H 0.03 -0.07 -0.60 -0.55 8.40 7.22 1wo6A16 ALA 18 HA -0.04 0.23 0.63 -0.75 4.34 4.41 1wo6A16 ALA 18 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1wo6A16 HIS 19 H 0.09 0.24 -0.48 -0.55 8.41 7.71 1wo6A16 HIS 19 HA -0.20 0.13 0.59 -0.75 4.63 4.39 1wo6A16 HIS 19 HB2 0.13 -0.05 0.14 -0.04 3.26 3.44 1wo6A16 HIS 19 HB3 0.01 0.12 0.34 -0.04 3.20 3.64 1wo6A16 HIS 19 HD2 0.18 -0.02 -0.00 -0.04 6.97 7.08 1wo6A16 HIS 19 HE1 0.05 -0.02 -0.06 -0.04 7.75 7.68 1wo6A16 THR 20 H -0.09 0.41 0.09 -0.55 8.28 8.15 1wo6A16 THR 20 HA -0.59 0.07 0.39 -0.75 4.39 3.50 1wo6A16 THR 20 HB -0.01 -0.10 0.11 -0.04 4.32 4.29 1wo6A16 THR 20 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.07 1wo6A16 THR 21 H -0.31 0.01 -0.99 -0.55 8.28 6.43 1wo6A16 THR 21 HA -0.11 0.02 0.26 -0.75 4.39 3.81 1wo6A16 THR 21 HB -0.14 -0.02 -0.01 -0.04 4.32 4.11 1wo6A16 THR 21 HG23 -0.36 -0.02 -0.05 -0.04 1.22 0.76 1wo6A16 HIS 22 H -0.84 0.42 -0.19 -0.55 8.41 7.26 1wo6A16 HIS 22 HA 0.00 0.17 0.82 -0.75 4.63 4.87 1wo6A16 HIS 22 HB2 -0.01 -0.05 -0.03 -0.04 3.26 3.14 1wo6A16 HIS 22 HB3 -0.01 0.01 0.01 -0.04 3.20 3.17 1wo6A16 HIS 22 HD2 -0.12 -0.13 0.01 -0.04 6.97 6.69 1wo6A16 HIS 22 HE1 0.03 -0.05 -0.05 -0.04 7.75 7.64 1wo6A16 CYS 23 H -0.22 0.33 0.02 -0.55 8.50 8.08 1wo6A16 CYS 23 HA -0.13 0.08 0.64 -0.75 4.58 4.42 1wo6A16 CYS 23 HB2 -0.73 0.04 -0.07 -0.04 2.97 2.17 1wo6A16 CYS 23 HB3 -0.10 -0.15 -0.07 -0.04 2.97 2.61 1wo6A16 PHE 24 H -0.67 0.15 0.11 -0.55 8.34 7.38 1wo6A16 PHE 24 HA -0.02 0.25 0.70 -0.75 4.62 4.79 1wo6A16 PHE 24 HB2 -0.01 0.02 0.20 -0.04 3.15 3.32 1wo6A16 PHE 24 HB3 -0.01 0.07 0.03 -0.04 3.06 3.11 1wo6A16 PHE 24 HD2 0.00 0.13 0.02 -0.04 7.28 7.39 1wo6A16 PHE 24 HE2 0.01 0.01 0.00 -0.04 7.38 7.37 1wo6A16 PHE 24 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1wo6A16 LYS 25 H -0.08 0.02 -0.68 -0.55 8.42 7.13 1wo6A16 LYS 25 HA 0.13 -0.05 0.06 -0.75 4.32 3.70 1wo6A16 LYS 25 HB2 0.02 0.29 -0.02 -0.04 1.87 2.12 1wo6A16 LYS 25 HB3 -0.03 -0.03 0.06 -0.04 1.79 1.75 1wo6A16 LYS 25 HG2 0.17 -0.10 -0.06 -0.04 1.46 1.42 1wo6A16 LYS 25 HG3 0.08 0.02 -0.27 -0.04 1.46 1.24 1wo6A16 LYS 25 HD2 0.04 0.06 -0.13 -0.04 1.69 1.63 1wo6A16 LYS 25 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1wo6A16 LYS 25 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 1wo6A16 LYS 25 HE3 0.12 -0.06 -0.03 -0.04 2.99 2.97