============================================================================= 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 -7.423 1.608 8.112 -99.200 -91.000 TYR 4 0.840 -8.420 7.279 3.089 -99.200 -91.000 HIS 19 0.900 -0.095 0.940 0.969 -99.200 -91.000 HIS 22 0.900 3.195 -0.778 -3.476 -99.200 -91.000 PHE 24 1.000 -0.805 8.153 -5.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A13 ALA 1 HA 0.12 -0.07 0.20 -0.75 4.34 3.84 1wo6A13 ALA 1 HB3 0.14 0.02 0.05 -0.04 1.41 1.58 1wo6A13 VAL 2 H 0.00 0.13 0.09 -0.55 8.24 7.91 1wo6A13 VAL 2 HA -0.60 -0.03 0.30 -0.75 4.13 3.04 1wo6A13 VAL 2 HB -0.26 -0.09 -0.08 -0.04 2.12 1.66 1wo6A13 VAL 2 HG13 -0.18 0.02 -0.29 -0.04 0.97 0.48 1wo6A13 VAL 2 HG23 -0.26 -0.00 0.06 -0.04 0.95 0.71 1wo6A13 TYR 3 H 0.18 -0.01 -0.59 -0.55 8.29 7.32 1wo6A13 TYR 3 HA -0.03 0.24 0.86 -0.75 4.56 4.88 1wo6A13 TYR 3 HB2 0.14 0.03 -0.02 -0.04 3.06 3.17 1wo6A13 TYR 3 HB3 0.16 -0.01 -0.09 -0.04 2.98 3.00 1wo6A13 TYR 3 HD2 0.00 0.07 0.01 -0.04 7.15 7.20 1wo6A13 TYR 3 HE2 0.00 -0.03 0.00 -0.04 6.85 6.78 1wo6A13 TYR 4 H 0.37 0.03 -0.01 -0.55 8.29 8.13 1wo6A13 TYR 4 HA 0.05 0.25 0.67 -0.75 4.56 4.78 1wo6A13 TYR 4 HB2 0.07 -0.07 0.08 -0.04 3.06 3.10 1wo6A13 TYR 4 HB3 0.03 0.12 0.19 -0.04 2.98 3.28 1wo6A13 TYR 4 HD2 0.06 -0.05 -0.06 -0.04 7.15 7.07 1wo6A13 TYR 4 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 1wo6A13 CYS 5 H 0.03 0.11 -0.82 -0.55 8.50 7.27 1wo6A13 CYS 5 HA 0.13 0.03 0.41 -0.75 4.58 4.39 1wo6A13 CYS 5 HB2 -0.21 -0.14 -0.01 -0.04 2.97 2.57 1wo6A13 CYS 5 HB3 -0.11 0.14 -0.03 -0.04 2.97 2.92 1wo6A13 ILE 6 H 0.02 0.53 0.21 -0.55 8.25 8.45 1wo6A13 ILE 6 HA -0.02 0.08 0.24 -0.75 4.18 3.73 1wo6A13 ILE 6 HB -0.00 -0.02 0.00 -0.04 1.89 1.83 1wo6A13 ILE 6 HG12 -0.05 0.16 0.11 -0.04 1.49 1.67 1wo6A13 ILE 6 HG13 -0.05 -0.09 -0.05 -0.04 1.21 0.98 1wo6A13 ILE 6 HG23 0.02 0.04 0.00 -0.04 0.93 0.95 1wo6A13 ILE 6 HD13 -0.00 -0.00 -0.03 -0.04 0.88 0.80 1wo6A13 LEU 7 H -0.02 -0.04 -0.36 -0.55 8.37 7.41 1wo6A13 LEU 7 HA -0.02 0.09 0.31 -0.75 4.35 3.97 1wo6A13 LEU 7 HB2 -0.04 -0.04 0.01 -0.04 1.64 1.52 1wo6A13 LEU 7 HB3 -0.02 -0.09 -0.09 -0.04 1.64 1.40 1wo6A13 LEU 7 HG -0.03 0.04 -0.05 -0.04 1.64 1.55 1wo6A13 LEU 7 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 1wo6A13 LEU 7 HD23 -0.07 -0.03 -0.50 -0.04 0.89 0.25 1wo6A13 PRO 8 HA -0.02 0.10 0.36 -0.51 4.44 4.37 1wo6A13 PRO 8 HB2 -0.02 -0.03 0.07 -0.04 2.28 2.25 1wo6A13 PRO 8 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1wo6A13 PRO 8 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.07 1wo6A13 PRO 8 HG3 -0.01 0.09 0.13 -0.04 2.03 2.20 1wo6A13 PRO 8 HD2 -0.02 0.01 0.18 -0.04 3.68 3.81 1wo6A13 PRO 8 HD3 -0.01 0.33 0.29 -0.04 3.65 4.21 1wo6A13 LYS 9 H -0.03 0.16 -0.25 -0.55 8.42 7.75 1wo6A13 LYS 9 HA -0.03 0.09 0.84 -0.75 4.32 4.46 1wo6A13 LYS 9 HB2 -0.03 -0.01 -0.13 -0.04 1.87 1.67 1wo6A13 LYS 9 HB3 -0.03 0.03 0.10 -0.04 1.79 1.84 1wo6A13 LYS 9 HG2 -0.03 0.02 -0.17 -0.04 1.46 1.24 1wo6A13 LYS 9 HG3 -0.02 0.00 0.00 -0.04 1.46 1.40 1wo6A13 LYS 9 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1wo6A13 LYS 9 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.57 1wo6A13 LYS 9 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1wo6A13 LYS 9 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1wo6A13 CYS 10 H -0.05 0.04 0.01 -0.55 8.50 7.94 1wo6A13 CYS 10 HA -0.25 0.27 0.90 -0.75 4.58 4.74 1wo6A13 CYS 10 HB2 -0.84 0.04 0.01 -0.04 2.97 2.13 1wo6A13 CYS 10 HB3 -0.13 0.01 -0.11 -0.04 2.97 2.71 1wo6A13 ALA 11 H -0.02 -0.16 0.16 -0.55 8.40 7.83 1wo6A13 ALA 11 HA 0.03 0.31 0.82 -0.75 4.34 4.74 1wo6A13 ALA 11 HB3 0.23 -0.03 -0.05 -0.04 1.41 1.52 1wo6A13 ALA 12 H 0.02 -0.03 0.20 -0.55 8.40 8.05 1wo6A13 ALA 12 HA -0.00 0.03 0.40 -0.75 4.34 4.01 1wo6A13 ALA 12 HB3 -0.01 0.09 0.00 -0.04 1.41 1.45 1wo6A13 ALA 13 H 0.02 -0.08 0.01 -0.55 8.40 7.81 1wo6A13 ALA 13 HA 0.01 0.30 0.76 -0.75 4.34 4.65 1wo6A13 ALA 13 HB3 0.03 0.03 -0.04 -0.04 1.41 1.38 1wo6A13 ALA 14 H -0.01 0.01 0.08 -0.55 8.40 7.94 1wo6A13 ALA 14 HA -0.04 0.06 0.31 -0.75 4.34 3.91 1wo6A13 ALA 14 HB3 -0.02 0.05 0.01 -0.04 1.41 1.40 1wo6A13 ASN 15 H 0.02 -0.10 -0.52 -0.55 8.53 7.38 1wo6A13 ASN 15 HA 0.01 0.23 0.89 -0.75 4.76 5.14 1wo6A13 ASN 15 HB2 0.03 -0.22 -0.04 -0.04 2.88 2.60 1wo6A13 ASN 15 HB3 0.02 0.20 -0.03 -0.04 2.79 2.93 1wo6A13 ASN 15 HD21 0.03 0.06 -0.06 -0.04 7.03 7.02 1wo6A13 ASN 15 HD22 0.05 0.07 -0.10 -0.04 7.74 7.72 1wo6A13 VAL 16 H 0.02 0.21 0.18 -0.55 8.24 8.10 1wo6A13 VAL 16 HA 0.08 0.17 0.85 -0.75 4.13 4.48 1wo6A13 VAL 16 HB 0.01 0.13 -0.01 -0.04 2.12 2.21 1wo6A13 VAL 16 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 1wo6A13 VAL 16 HG23 0.06 0.04 -0.11 -0.04 0.95 0.90 1wo6A13 ALA 17 H 0.03 0.12 0.16 -0.55 8.40 8.17 1wo6A13 ALA 17 HA 0.02 0.15 0.42 -0.75 4.34 4.17 1wo6A13 ALA 17 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 1wo6A13 ALA 18 H 0.03 -0.06 -0.52 -0.55 8.40 7.30 1wo6A13 ALA 18 HA -0.05 0.26 0.70 -0.75 4.34 4.50 1wo6A13 ALA 18 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1wo6A13 HIS 19 H 0.07 0.07 -0.52 -0.55 8.41 7.49 1wo6A13 HIS 19 HA -0.23 0.14 0.62 -0.75 4.63 4.41 1wo6A13 HIS 19 HB2 0.11 -0.05 0.13 -0.04 3.26 3.41 1wo6A13 HIS 19 HB3 0.00 0.13 0.34 -0.04 3.20 3.63 1wo6A13 HIS 19 HD2 0.17 -0.01 -0.02 -0.04 6.97 7.06 1wo6A13 HIS 19 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 1wo6A13 THR 20 H -0.09 0.44 0.11 -0.55 8.28 8.19 1wo6A13 THR 20 HA -0.60 0.09 0.40 -0.75 4.39 3.54 1wo6A13 THR 20 HB -0.01 -0.07 0.14 -0.04 4.32 4.34 1wo6A13 THR 20 HG23 -0.06 -0.01 -0.06 -0.04 1.22 1.06 1wo6A13 THR 21 H -0.32 -0.01 -1.00 -0.55 8.28 6.40 1wo6A13 THR 21 HA -0.11 0.02 0.26 -0.75 4.39 3.80 1wo6A13 THR 21 HB -0.15 -0.02 -0.02 -0.04 4.32 4.09 1wo6A13 THR 21 HG23 -0.36 -0.01 -0.06 -0.04 1.22 0.75 1wo6A13 HIS 22 H -0.83 0.43 -0.19 -0.55 8.41 7.26 1wo6A13 HIS 22 HA 0.00 0.17 0.83 -0.75 4.63 4.87 1wo6A13 HIS 22 HB2 -0.01 -0.05 -0.01 -0.04 3.26 3.15 1wo6A13 HIS 22 HB3 -0.01 0.01 0.03 -0.04 3.20 3.18 1wo6A13 HIS 22 HD2 -0.13 -0.11 0.00 -0.04 6.97 6.69 1wo6A13 HIS 22 HE1 0.03 -0.07 -0.10 -0.04 7.75 7.56 1wo6A13 CYS 23 H -0.23 0.34 0.02 -0.55 8.50 8.08 1wo6A13 CYS 23 HA -0.15 0.08 0.64 -0.75 4.58 4.40 1wo6A13 CYS 23 HB2 -0.75 0.02 -0.07 -0.04 2.97 2.13 1wo6A13 CYS 23 HB3 -0.11 -0.10 -0.07 -0.04 2.97 2.64 1wo6A13 PHE 24 H -0.70 0.18 0.10 -0.55 8.34 7.36 1wo6A13 PHE 24 HA -0.02 0.25 0.69 -0.75 4.62 4.78 1wo6A13 PHE 24 HB2 0.00 -0.02 0.20 -0.04 3.15 3.29 1wo6A13 PHE 24 HB3 -0.00 0.09 0.03 -0.04 3.06 3.14 1wo6A13 PHE 24 HD2 0.02 0.06 0.05 -0.04 7.28 7.36 1wo6A13 PHE 24 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 1wo6A13 PHE 24 HZ 0.02 -0.00 0.00 -0.04 7.32 7.30 1wo6A13 LYS 25 H -0.06 0.15 -0.73 -0.55 8.42 7.22 1wo6A13 LYS 25 HA 0.08 -0.05 0.05 -0.75 4.32 3.64 1wo6A13 LYS 25 HB2 0.05 0.01 -0.37 -0.04 1.87 1.51 1wo6A13 LYS 25 HB3 0.04 0.14 0.12 -0.04 1.79 2.05 1wo6A13 LYS 25 HG2 -0.11 0.01 0.02 -0.04 1.46 1.34 1wo6A13 LYS 25 HG3 0.05 -0.10 -0.01 -0.04 1.46 1.36 1wo6A13 LYS 25 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 1wo6A13 LYS 25 HD3 -0.10 0.00 -0.01 -0.04 1.68 1.53 1wo6A13 LYS 25 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1wo6A13 LYS 25 HE3 0.06 -0.05 -0.01 -0.04 2.99 2.94