============================================================================= 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 -9.379 0.252 7.172 -99.200 -91.000 TYR 4 0.840 -7.868 6.898 4.596 -99.200 -91.000 HIS 19 0.900 -0.162 1.449 0.798 -99.200 -91.000 HIS 22 0.900 3.163 -0.625 -3.485 -99.200 -91.000 PHE 24 1.000 -1.793 8.526 -5.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A11 ALA 1 HA 0.09 -0.01 0.15 -0.75 4.34 3.82 1wo6A11 ALA 1 HB3 0.10 -0.02 0.07 -0.04 1.41 1.51 1wo6A11 VAL 2 H -0.00 0.08 0.13 -0.55 8.24 7.90 1wo6A11 VAL 2 HA -0.70 0.22 0.80 -0.75 4.13 3.70 1wo6A11 VAL 2 HB -0.18 0.02 -0.09 -0.04 2.12 1.83 1wo6A11 VAL 2 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.85 1wo6A11 VAL 2 HG23 -0.20 0.00 -0.05 -0.04 0.95 0.67 1wo6A11 TYR 3 H 0.10 0.01 0.06 -0.55 8.29 7.90 1wo6A11 TYR 3 HA -0.14 0.11 0.38 -0.75 4.56 4.17 1wo6A11 TYR 3 HB2 -0.09 -0.07 0.13 -0.04 3.06 2.98 1wo6A11 TYR 3 HB3 -0.29 0.07 -0.07 -0.04 2.98 2.65 1wo6A11 TYR 3 HD2 -0.20 -0.01 0.00 -0.04 7.15 6.90 1wo6A11 TYR 3 HE2 -0.09 0.01 0.01 -0.04 6.85 6.73 1wo6A11 TYR 4 H 0.13 0.03 -0.62 -0.55 8.29 7.29 1wo6A11 TYR 4 HA 0.02 0.21 0.66 -0.75 4.56 4.69 1wo6A11 TYR 4 HB2 0.03 0.01 -0.03 -0.04 3.06 3.02 1wo6A11 TYR 4 HB3 0.00 0.01 0.16 -0.04 2.98 3.11 1wo6A11 TYR 4 HD2 0.03 0.01 -0.04 -0.04 7.15 7.11 1wo6A11 TYR 4 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 1wo6A11 CYS 5 H -0.07 0.46 -0.62 -0.55 8.50 7.72 1wo6A11 CYS 5 HA 0.07 0.07 0.70 -0.75 4.58 4.68 1wo6A11 CYS 5 HB2 -0.45 -0.04 0.14 -0.04 2.97 2.58 1wo6A11 CYS 5 HB3 -0.16 0.21 0.22 -0.04 2.97 3.20 1wo6A11 ILE 6 H -0.04 0.27 0.10 -0.55 8.25 8.03 1wo6A11 ILE 6 HA -0.03 0.18 0.65 -0.75 4.18 4.23 1wo6A11 ILE 6 HB -0.01 -0.02 0.18 -0.04 1.89 1.99 1wo6A11 ILE 6 HG12 -0.15 0.09 0.03 -0.04 1.49 1.41 1wo6A11 ILE 6 HG13 -0.12 -0.08 -0.01 -0.04 1.21 0.96 1wo6A11 ILE 6 HG23 -0.01 0.04 -0.10 -0.04 0.93 0.82 1wo6A11 ILE 6 HD13 0.01 -0.01 0.01 -0.04 0.88 0.84 1wo6A11 LEU 7 H -0.00 0.15 -0.74 -0.55 8.37 7.23 1wo6A11 LEU 7 HA -0.00 0.27 0.75 -0.75 4.35 4.61 1wo6A11 LEU 7 HB2 0.02 0.01 -0.21 -0.04 1.64 1.42 1wo6A11 LEU 7 HB3 0.02 -0.12 0.11 -0.04 1.64 1.61 1wo6A11 LEU 7 HG -0.00 0.10 -0.04 -0.04 1.64 1.65 1wo6A11 LEU 7 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1wo6A11 LEU 7 HD23 -0.06 -0.07 -0.38 -0.04 0.89 0.34 1wo6A11 PRO 8 HA -0.03 0.06 0.43 -0.51 4.44 4.39 1wo6A11 PRO 8 HB2 -0.02 0.03 0.23 -0.04 2.28 2.47 1wo6A11 PRO 8 HB3 -0.03 0.04 0.09 -0.04 2.02 2.07 1wo6A11 PRO 8 HG2 -0.02 0.05 0.01 -0.04 2.03 2.03 1wo6A11 PRO 8 HG3 -0.02 0.05 0.03 -0.04 2.03 2.04 1wo6A11 PRO 8 HD2 -0.01 0.15 0.03 -0.04 3.68 3.81 1wo6A11 PRO 8 HD3 -0.02 0.15 -0.16 -0.04 3.65 3.59 1wo6A11 LYS 9 H -0.03 0.47 -0.24 -0.55 8.42 8.07 1wo6A11 LYS 9 HA -0.03 0.07 0.29 -0.75 4.32 3.90 1wo6A11 LYS 9 HB2 -0.02 0.06 -0.53 -0.04 1.87 1.34 1wo6A11 LYS 9 HB3 -0.03 -0.02 0.08 -0.04 1.79 1.78 1wo6A11 LYS 9 HG2 -0.02 -0.02 0.10 -0.04 1.46 1.48 1wo6A11 LYS 9 HG3 -0.02 0.09 0.20 -0.04 1.46 1.69 1wo6A11 LYS 9 HD2 -0.01 0.00 0.01 -0.04 1.69 1.64 1wo6A11 LYS 9 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 1wo6A11 LYS 9 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 1wo6A11 LYS 9 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1wo6A11 CYS 10 H -0.04 0.02 0.23 -0.55 8.50 8.16 1wo6A11 CYS 10 HA -0.28 0.26 0.93 -0.75 4.58 4.74 1wo6A11 CYS 10 HB2 -1.07 0.03 0.07 -0.04 2.97 1.96 1wo6A11 CYS 10 HB3 -0.15 0.02 0.04 -0.04 2.97 2.84 1wo6A11 ALA 11 H 0.01 -0.04 0.16 -0.55 8.40 7.98 1wo6A11 ALA 11 HA 0.11 0.30 0.85 -0.75 4.34 4.85 1wo6A11 ALA 11 HB3 0.12 -0.05 0.12 -0.04 1.41 1.55 1wo6A11 ALA 12 H 0.05 -0.05 0.18 -0.55 8.40 8.04 1wo6A11 ALA 12 HA 0.01 0.32 0.93 -0.75 4.34 4.84 1wo6A11 ALA 12 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1wo6A11 ALA 13 H 0.03 -0.09 0.12 -0.55 8.40 7.92 1wo6A11 ALA 13 HA 0.01 0.33 0.86 -0.75 4.34 4.78 1wo6A11 ALA 13 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1wo6A11 ALA 14 H 0.02 0.07 -0.27 -0.55 8.40 7.67 1wo6A11 ALA 14 HA 0.00 0.04 0.25 -0.75 4.34 3.88 1wo6A11 ALA 14 HB3 -0.02 0.06 0.01 -0.04 1.41 1.42 1wo6A11 ASN 15 H 0.05 -0.09 -0.08 -0.55 8.53 7.86 1wo6A11 ASN 15 HA 0.03 0.19 0.55 -0.75 4.76 4.77 1wo6A11 ASN 15 HB2 0.05 -0.16 -0.01 -0.04 2.88 2.71 1wo6A11 ASN 15 HB3 0.04 0.10 -0.00 -0.04 2.79 2.89 1wo6A11 ASN 15 HD21 0.05 0.05 0.02 -0.04 7.03 7.11 1wo6A11 ASN 15 HD22 0.10 0.12 0.03 -0.04 7.74 7.96 1wo6A11 VAL 16 H 0.04 0.15 0.21 -0.55 8.24 8.08 1wo6A11 VAL 16 HA 0.05 0.23 0.75 -0.75 4.13 4.41 1wo6A11 VAL 16 HB 0.02 0.10 0.10 -0.04 2.12 2.30 1wo6A11 VAL 16 HG13 0.04 0.00 -0.03 -0.04 0.97 0.94 1wo6A11 VAL 16 HG23 0.03 0.03 0.03 -0.04 0.95 1.01 1wo6A11 ALA 17 H 0.04 0.07 0.16 -0.55 8.40 8.12 1wo6A11 ALA 17 HA 0.03 0.20 0.50 -0.75 4.34 4.31 1wo6A11 ALA 17 HB3 0.02 0.04 0.09 -0.04 1.41 1.51 1wo6A11 ALA 18 H 0.04 -0.06 -0.40 -0.55 8.40 7.43 1wo6A11 ALA 18 HA -0.04 0.29 0.76 -0.75 4.34 4.60 1wo6A11 ALA 18 HB3 0.02 0.01 0.01 -0.04 1.41 1.40 1wo6A11 HIS 19 H 0.07 0.17 -0.63 -0.55 8.41 7.47 1wo6A11 HIS 19 HA -0.24 0.17 0.71 -0.75 4.63 4.52 1wo6A11 HIS 19 HB2 0.13 -0.03 0.06 -0.04 3.26 3.38 1wo6A11 HIS 19 HB3 0.02 0.04 0.13 -0.04 3.20 3.35 1wo6A11 HIS 19 HD2 0.20 -0.05 -0.02 -0.04 6.97 7.05 1wo6A11 HIS 19 HE1 0.03 0.08 0.00 -0.04 7.75 7.81 1wo6A11 THR 20 H -0.07 0.28 -0.01 -0.55 8.28 7.94 1wo6A11 THR 20 HA -0.56 -0.01 0.19 -0.75 4.39 3.26 1wo6A11 THR 20 HB 0.01 0.07 0.07 -0.04 4.32 4.42 1wo6A11 THR 20 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 1wo6A11 THR 21 H -0.30 -0.07 -0.97 -0.55 8.28 6.40 1wo6A11 THR 21 HA -0.11 0.03 0.27 -0.75 4.39 3.83 1wo6A11 THR 21 HB -0.14 -0.06 -0.05 -0.04 4.32 4.03 1wo6A11 THR 21 HG23 -0.36 -0.01 -0.12 -0.04 1.22 0.69 1wo6A11 HIS 22 H -0.76 0.39 -0.19 -0.55 8.41 7.30 1wo6A11 HIS 22 HA -0.00 0.16 0.87 -0.75 4.63 4.90 1wo6A11 HIS 22 HB2 0.01 -0.04 0.01 -0.04 3.26 3.20 1wo6A11 HIS 22 HB3 -0.00 -0.02 0.04 -0.04 3.20 3.17 1wo6A11 HIS 22 HD2 -0.09 -0.09 0.01 -0.04 6.97 6.76 1wo6A11 HIS 22 HE1 0.04 -0.08 -0.07 -0.04 7.75 7.60 1wo6A11 CYS 23 H -0.15 0.28 0.02 -0.55 8.50 8.10 1wo6A11 CYS 23 HA 0.16 0.14 0.61 -0.75 4.58 4.73 1wo6A11 CYS 23 HB2 -0.70 0.03 -0.13 -0.04 2.97 2.13 1wo6A11 CYS 23 HB3 -0.07 -0.16 0.07 -0.04 2.97 2.76 1wo6A11 PHE 24 H -0.25 0.10 0.08 -0.55 8.34 7.71 1wo6A11 PHE 24 HA -0.02 0.23 0.69 -0.75 4.62 4.77 1wo6A11 PHE 24 HB2 0.00 -0.02 0.17 -0.04 3.15 3.26 1wo6A11 PHE 24 HB3 -0.00 0.13 -0.15 -0.04 3.06 3.00 1wo6A11 PHE 24 HD2 0.02 0.02 -0.01 -0.04 7.28 7.27 1wo6A11 PHE 24 HE2 0.02 0.00 -0.02 -0.04 7.38 7.35 1wo6A11 PHE 24 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 1wo6A11 LYS 25 H -0.04 0.06 -0.07 -0.55 8.42 7.82 1wo6A11 LYS 25 HA 0.07 0.11 0.13 -0.75 4.32 3.88 1wo6A11 LYS 25 HB2 0.00 0.24 -0.09 -0.04 1.87 1.98 1wo6A11 LYS 25 HB3 -0.05 -0.03 0.08 -0.04 1.79 1.75 1wo6A11 LYS 25 HG2 0.13 0.09 -0.05 -0.04 1.46 1.59 1wo6A11 LYS 25 HG3 0.06 -0.04 -0.25 -0.04 1.46 1.20 1wo6A11 LYS 25 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 1wo6A11 LYS 25 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1wo6A11 LYS 25 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.92 1wo6A11 LYS 25 HE3 0.08 0.16 -0.02 -0.04 2.99 3.17