============================================================================= 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 -6.881 -0.660 8.693 -99.200 -91.000 TYR 4 0.840 -5.200 5.480 4.108 -99.200 -91.000 HIS 19 0.900 0.091 1.045 0.854 -99.200 -91.000 HIS 22 0.900 3.303 -0.900 -3.419 -99.200 -91.000 PHE 24 1.000 -1.403 8.379 -4.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A14 ALA 1 HA -0.07 0.01 0.13 -0.75 4.34 3.66 1wo6A14 ALA 1 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.35 1wo6A14 VAL 2 H -0.29 0.10 0.11 -0.55 8.24 7.61 1wo6A14 VAL 2 HA -0.69 0.22 0.77 -0.75 4.13 3.68 1wo6A14 VAL 2 HB -0.38 0.01 -0.06 -0.04 2.12 1.65 1wo6A14 VAL 2 HG13 -0.34 0.02 -0.08 -0.04 0.97 0.53 1wo6A14 VAL 2 HG23 -0.26 0.01 -0.01 -0.04 0.95 0.65 1wo6A14 TYR 3 H -0.09 0.01 0.04 -0.55 8.29 7.69 1wo6A14 TYR 3 HA -0.03 0.12 0.38 -0.75 4.56 4.27 1wo6A14 TYR 3 HB2 0.17 -0.06 0.08 -0.04 3.06 3.20 1wo6A14 TYR 3 HB3 0.15 0.09 -0.04 -0.04 2.98 3.14 1wo6A14 TYR 3 HD2 0.03 -0.00 0.05 -0.04 7.15 7.19 1wo6A14 TYR 3 HE2 0.01 0.02 0.01 -0.04 6.85 6.84 1wo6A14 TYR 4 H -0.36 0.00 -0.61 -0.55 8.29 6.76 1wo6A14 TYR 4 HA 0.01 0.27 0.73 -0.75 4.56 4.82 1wo6A14 TYR 4 HB2 -0.00 0.01 0.12 -0.04 3.06 3.15 1wo6A14 TYR 4 HB3 0.02 0.04 -0.09 -0.04 2.98 2.91 1wo6A14 TYR 4 HD2 0.04 -0.08 -0.11 -0.04 7.15 6.95 1wo6A14 TYR 4 HE2 0.04 -0.06 -0.01 -0.04 6.85 6.78 1wo6A14 CYS 5 H -0.23 0.25 -0.48 -0.55 8.50 7.49 1wo6A14 CYS 5 HA -0.12 0.01 0.45 -0.75 4.58 4.17 1wo6A14 CYS 5 HB2 -0.55 0.11 0.28 -0.04 2.97 2.77 1wo6A14 CYS 5 HB3 -0.23 0.09 0.25 -0.04 2.97 3.03 1wo6A14 ILE 6 H -0.06 0.25 0.33 -0.55 8.25 8.22 1wo6A14 ILE 6 HA -0.01 0.05 0.28 -0.75 4.18 3.75 1wo6A14 ILE 6 HB -0.01 -0.01 0.00 -0.04 1.89 1.83 1wo6A14 ILE 6 HG12 -0.19 0.09 0.04 -0.04 1.49 1.39 1wo6A14 ILE 6 HG13 -0.15 -0.18 0.17 -0.04 1.21 1.00 1wo6A14 ILE 6 HG23 -0.00 0.01 0.07 -0.04 0.93 0.97 1wo6A14 ILE 6 HD13 -0.03 -0.02 -0.11 -0.04 0.88 0.69 1wo6A14 LEU 7 H -0.03 -0.01 -0.19 -0.55 8.37 7.59 1wo6A14 LEU 7 HA 0.01 0.11 0.31 -0.75 4.35 4.02 1wo6A14 LEU 7 HB2 0.02 -0.05 0.06 -0.04 1.64 1.63 1wo6A14 LEU 7 HB3 0.02 -0.12 -0.00 -0.04 1.64 1.50 1wo6A14 LEU 7 HG 0.03 0.04 -0.04 -0.04 1.64 1.63 1wo6A14 LEU 7 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1wo6A14 LEU 7 HD23 -0.05 -0.01 -0.38 -0.04 0.89 0.41 1wo6A14 PRO 8 HA -0.02 0.01 0.46 -0.51 4.44 4.39 1wo6A14 PRO 8 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 1wo6A14 PRO 8 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 1wo6A14 PRO 8 HG2 -0.00 0.01 0.14 -0.04 2.03 2.14 1wo6A14 PRO 8 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 1wo6A14 PRO 8 HD2 0.00 0.01 0.18 -0.04 3.68 3.83 1wo6A14 PRO 8 HD3 0.00 0.34 0.28 -0.04 3.65 4.23 1wo6A14 LYS 9 H -0.03 0.12 0.19 -0.55 8.42 8.16 1wo6A14 LYS 9 HA -0.03 -0.12 0.34 -0.75 4.32 3.75 1wo6A14 LYS 9 HB2 -0.02 0.26 -0.09 -0.04 1.87 1.97 1wo6A14 LYS 9 HB3 -0.03 0.01 0.12 -0.04 1.79 1.85 1wo6A14 LYS 9 HG2 -0.02 -0.05 -0.10 -0.04 1.46 1.25 1wo6A14 LYS 9 HG3 -0.02 0.03 -0.06 -0.04 1.46 1.38 1wo6A14 LYS 9 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 1wo6A14 LYS 9 HD3 -0.02 -0.09 0.04 -0.04 1.68 1.56 1wo6A14 LYS 9 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1wo6A14 LYS 9 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 1wo6A14 CYS 10 H -0.05 0.03 0.01 -0.55 8.50 7.94 1wo6A14 CYS 10 HA -0.18 0.26 0.58 -0.75 4.58 4.48 1wo6A14 CYS 10 HB2 -0.58 0.04 -0.01 -0.04 2.97 2.38 1wo6A14 CYS 10 HB3 -0.08 0.09 -0.10 -0.04 2.97 2.84 1wo6A14 ALA 11 H -0.05 -0.19 0.03 -0.55 8.40 7.64 1wo6A14 ALA 11 HA -0.04 0.25 0.55 -0.75 4.34 4.35 1wo6A14 ALA 11 HB3 0.16 0.00 -0.10 -0.04 1.41 1.43 1wo6A14 ALA 12 H 0.00 -0.04 0.16 -0.55 8.40 7.98 1wo6A14 ALA 12 HA -0.02 -0.05 0.41 -0.75 4.34 3.93 1wo6A14 ALA 12 HB3 -0.02 0.07 0.08 -0.04 1.41 1.50 1wo6A14 ALA 13 H 0.00 -0.05 0.10 -0.55 8.40 7.90 1wo6A14 ALA 13 HA -0.00 0.30 0.74 -0.75 4.34 4.62 1wo6A14 ALA 13 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 1wo6A14 ALA 14 H -0.03 0.02 0.09 -0.55 8.40 7.93 1wo6A14 ALA 14 HA -0.08 0.02 0.31 -0.75 4.34 3.84 1wo6A14 ALA 14 HB3 -0.04 0.04 -0.00 -0.04 1.41 1.37 1wo6A14 ASN 15 H -0.02 -0.05 -0.51 -0.55 8.53 7.41 1wo6A14 ASN 15 HA -0.03 0.22 0.96 -0.75 4.76 5.16 1wo6A14 ASN 15 HB2 0.01 -0.23 -0.06 -0.04 2.88 2.56 1wo6A14 ASN 15 HB3 -0.00 0.19 -0.04 -0.04 2.79 2.90 1wo6A14 ASN 15 HD21 0.01 0.04 -0.05 -0.04 7.03 6.99 1wo6A14 ASN 15 HD22 0.02 0.06 -0.08 -0.04 7.74 7.70 1wo6A14 VAL 16 H -0.02 0.21 0.19 -0.55 8.24 8.07 1wo6A14 VAL 16 HA -0.01 0.21 0.82 -0.75 4.13 4.40 1wo6A14 VAL 16 HB -0.05 0.06 0.08 -0.04 2.12 2.16 1wo6A14 VAL 16 HG13 0.02 0.03 -0.01 -0.04 0.97 0.97 1wo6A14 VAL 16 HG23 -0.07 0.04 0.05 -0.04 0.95 0.93 1wo6A14 ALA 17 H 0.01 0.10 0.16 -0.55 8.40 8.13 1wo6A14 ALA 17 HA 0.01 0.15 0.39 -0.75 4.34 4.14 1wo6A14 ALA 17 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1wo6A14 ALA 18 H 0.00 -0.08 -0.52 -0.55 8.40 7.25 1wo6A14 ALA 18 HA -0.05 0.25 0.62 -0.75 4.34 4.40 1wo6A14 ALA 18 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 1wo6A14 HIS 19 H 0.05 0.00 -0.54 -0.55 8.41 7.38 1wo6A14 HIS 19 HA -0.30 0.13 0.53 -0.75 4.63 4.23 1wo6A14 HIS 19 HB2 0.10 -0.08 0.09 -0.04 3.26 3.33 1wo6A14 HIS 19 HB3 -0.05 0.10 0.29 -0.04 3.20 3.49 1wo6A14 HIS 19 HD2 0.13 -0.04 -0.04 -0.04 6.97 6.97 1wo6A14 HIS 19 HE1 -0.20 0.15 -0.04 -0.04 7.75 7.62 1wo6A14 THR 20 H -0.13 0.51 0.01 -0.55 8.28 8.12 1wo6A14 THR 20 HA -0.61 -0.03 0.20 -0.75 4.39 3.20 1wo6A14 THR 20 HB -0.05 -0.05 0.04 -0.04 4.32 4.22 1wo6A14 THR 20 HG23 -0.06 -0.04 -0.08 -0.04 1.22 1.00 1wo6A14 THR 21 H -0.34 -0.01 -1.03 -0.55 8.28 6.36 1wo6A14 THR 21 HA -0.12 0.01 0.29 -0.75 4.39 3.82 1wo6A14 THR 21 HB -0.15 -0.04 0.01 -0.04 4.32 4.10 1wo6A14 THR 21 HG23 -0.33 -0.03 -0.03 -0.04 1.22 0.79 1wo6A14 HIS 22 H -0.85 0.39 -0.16 -0.55 8.41 7.24 1wo6A14 HIS 22 HA -0.01 0.15 0.85 -0.75 4.63 4.86 1wo6A14 HIS 22 HB2 -0.01 -0.03 -0.01 -0.04 3.26 3.17 1wo6A14 HIS 22 HB3 -0.01 -0.02 0.04 -0.04 3.20 3.16 1wo6A14 HIS 22 HD2 -0.12 -0.09 -0.00 -0.04 6.97 6.71 1wo6A14 HIS 22 HE1 0.02 -0.11 -0.09 -0.04 7.75 7.52 1wo6A14 CYS 23 H -0.23 0.28 0.03 -0.55 8.50 8.03 1wo6A14 CYS 23 HA 0.14 0.12 0.59 -0.75 4.58 4.68 1wo6A14 CYS 23 HB2 -0.78 0.01 -0.12 -0.04 2.97 2.04 1wo6A14 CYS 23 HB3 -0.14 -0.11 0.05 -0.04 2.97 2.73 1wo6A14 PHE 24 H -0.26 0.12 0.05 -0.55 8.34 7.70 1wo6A14 PHE 24 HA -0.02 0.20 0.72 -0.75 4.62 4.76 1wo6A14 PHE 24 HB2 0.02 -0.04 0.17 -0.04 3.15 3.26 1wo6A14 PHE 24 HB3 -0.00 0.11 -0.14 -0.04 3.06 2.99 1wo6A14 PHE 24 HD2 0.03 -0.00 0.03 -0.04 7.28 7.29 1wo6A14 PHE 24 HE2 0.03 -0.03 0.00 -0.04 7.38 7.35 1wo6A14 PHE 24 HZ 0.03 -0.04 -0.01 -0.04 7.32 7.27 1wo6A14 LYS 25 H -0.06 0.05 -0.12 -0.55 8.42 7.73 1wo6A14 LYS 25 HA 0.00 0.20 0.16 -0.75 4.32 3.93 1wo6A14 LYS 25 HB2 0.15 0.20 -0.30 -0.04 1.87 1.88 1wo6A14 LYS 25 HB3 0.31 -0.02 0.08 -0.04 1.79 2.13 1wo6A14 LYS 25 HG2 0.42 -0.01 -0.02 -0.04 1.46 1.81 1wo6A14 LYS 25 HG3 0.13 0.01 -0.06 -0.04 1.46 1.50 1wo6A14 LYS 25 HD2 0.11 0.00 -0.15 -0.04 1.69 1.62 1wo6A14 LYS 25 HD3 0.14 0.01 -0.07 -0.04 1.68 1.72 1wo6A14 LYS 25 HE2 0.10 -0.01 -0.03 -0.04 2.99 3.00 1wo6A14 LYS 25 HE3 0.19 -0.02 -0.03 -0.04 2.99 3.10