============================================================================= 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 -7.426 0.953 8.028 -99.200 -91.000 TYR 4 0.840 -7.921 7.587 4.047 -99.200 -91.000 HIS 19 0.900 0.113 1.642 0.790 -99.200 -91.000 HIS 22 0.900 3.190 -0.676 -3.534 -99.200 -91.000 PHE 24 1.000 -1.095 8.382 -5.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A17 ALA 1 HA 0.01 -0.05 0.22 -0.75 4.34 3.77 1wo6A17 ALA 1 HB3 -0.12 0.03 0.07 -0.04 1.41 1.34 1wo6A17 VAL 2 H -0.20 0.10 0.13 -0.55 8.24 7.72 1wo6A17 VAL 2 HA -0.45 -0.07 0.31 -0.75 4.13 3.17 1wo6A17 VAL 2 HB -0.12 -0.05 -0.13 -0.04 2.12 1.77 1wo6A17 VAL 2 HG13 0.07 0.03 -0.28 -0.04 0.97 0.74 1wo6A17 VAL 2 HG23 -0.07 -0.01 0.01 -0.04 0.95 0.84 1wo6A17 TYR 3 H 0.08 -0.06 -0.57 -0.55 8.29 7.18 1wo6A17 TYR 3 HA -0.13 0.27 0.89 -0.75 4.56 4.82 1wo6A17 TYR 3 HB2 -0.14 0.01 0.01 -0.04 3.06 2.90 1wo6A17 TYR 3 HB3 -0.37 -0.00 -0.06 -0.04 2.98 2.51 1wo6A17 TYR 3 HD2 -0.15 0.06 -0.19 -0.04 7.15 6.83 1wo6A17 TYR 3 HE2 -0.07 -0.03 -0.01 -0.04 6.85 6.71 1wo6A17 TYR 4 H 0.14 0.06 0.06 -0.55 8.29 8.00 1wo6A17 TYR 4 HA 0.03 0.20 0.44 -0.75 4.56 4.47 1wo6A17 TYR 4 HB2 0.05 -0.10 0.08 -0.04 3.06 3.05 1wo6A17 TYR 4 HB3 0.04 0.03 0.03 -0.04 2.98 3.04 1wo6A17 TYR 4 HD2 0.05 0.00 0.03 -0.04 7.15 7.19 1wo6A17 TYR 4 HE2 0.04 0.02 -0.01 -0.04 6.85 6.86 1wo6A17 CYS 5 H 0.04 -0.09 -0.38 -0.55 8.50 7.52 1wo6A17 CYS 5 HA 0.04 -0.05 0.31 -0.75 4.58 4.13 1wo6A17 CYS 5 HB2 -0.15 -0.10 0.05 -0.04 2.97 2.73 1wo6A17 CYS 5 HB3 -0.14 0.11 -0.06 -0.04 2.97 2.84 1wo6A17 ILE 6 H 0.00 0.10 0.17 -0.55 8.25 7.98 1wo6A17 ILE 6 HA -0.00 0.22 0.66 -0.75 4.18 4.31 1wo6A17 ILE 6 HB 0.01 -0.01 0.22 -0.04 1.89 2.07 1wo6A17 ILE 6 HG12 0.02 0.01 0.10 -0.04 1.49 1.58 1wo6A17 ILE 6 HG13 0.00 -0.03 -0.08 -0.04 1.21 1.06 1wo6A17 ILE 6 HG23 0.04 0.08 0.00 -0.04 0.93 1.01 1wo6A17 ILE 6 HD13 0.04 0.00 0.02 -0.04 0.88 0.90 1wo6A17 LEU 7 H -0.00 0.06 -0.69 -0.55 8.37 7.19 1wo6A17 LEU 7 HA -0.01 0.32 0.87 -0.75 4.35 4.77 1wo6A17 LEU 7 HB2 -0.03 -0.00 -0.11 -0.04 1.64 1.45 1wo6A17 LEU 7 HB3 -0.01 -0.12 0.11 -0.04 1.64 1.58 1wo6A17 LEU 7 HG -0.03 0.11 -0.07 -0.04 1.64 1.61 1wo6A17 LEU 7 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.75 1wo6A17 LEU 7 HD23 -0.06 0.01 -0.45 -0.04 0.89 0.36 1wo6A17 PRO 8 HA -0.02 0.06 0.41 -0.51 4.44 4.38 1wo6A17 PRO 8 HB2 -0.02 0.04 0.21 -0.04 2.28 2.47 1wo6A17 PRO 8 HB3 -0.02 0.04 0.06 -0.04 2.02 2.06 1wo6A17 PRO 8 HG2 -0.01 0.04 0.01 -0.04 2.03 2.02 1wo6A17 PRO 8 HG3 -0.01 0.06 0.02 -0.04 2.03 2.05 1wo6A17 PRO 8 HD2 -0.01 0.13 0.08 -0.04 3.68 3.83 1wo6A17 PRO 8 HD3 -0.01 0.20 -0.22 -0.04 3.65 3.58 1wo6A17 LYS 9 H -0.03 0.41 -0.35 -0.55 8.42 7.90 1wo6A17 LYS 9 HA -0.03 0.08 0.28 -0.75 4.32 3.90 1wo6A17 LYS 9 HB2 -0.02 0.10 -0.50 -0.04 1.87 1.41 1wo6A17 LYS 9 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.73 1wo6A17 LYS 9 HG2 -0.03 -0.01 0.10 -0.04 1.46 1.49 1wo6A17 LYS 9 HG3 -0.02 0.06 0.16 -0.04 1.46 1.63 1wo6A17 LYS 9 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1wo6A17 LYS 9 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1wo6A17 LYS 9 HE2 -0.01 0.04 0.04 -0.04 2.99 3.02 1wo6A17 LYS 9 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.93 1wo6A17 CYS 10 H -0.05 0.00 0.20 -0.55 8.50 8.11 1wo6A17 CYS 10 HA -0.32 0.27 0.93 -0.75 4.58 4.71 1wo6A17 CYS 10 HB2 -0.95 0.03 0.06 -0.04 2.97 2.07 1wo6A17 CYS 10 HB3 -0.17 0.01 0.03 -0.04 2.97 2.80 1wo6A17 ALA 11 H 0.02 -0.08 0.14 -0.55 8.40 7.93 1wo6A17 ALA 11 HA 0.22 0.31 0.73 -0.75 4.34 4.85 1wo6A17 ALA 11 HB3 0.15 -0.04 0.12 -0.04 1.41 1.59 1wo6A17 ALA 12 H 0.07 -0.03 0.15 -0.55 8.40 8.03 1wo6A17 ALA 12 HA 0.02 0.31 0.85 -0.75 4.34 4.76 1wo6A17 ALA 12 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1wo6A17 ALA 13 H 0.04 -0.13 0.05 -0.55 8.40 7.81 1wo6A17 ALA 13 HA 0.01 0.27 0.65 -0.75 4.34 4.52 1wo6A17 ALA 13 HB3 0.01 0.03 -0.00 -0.04 1.41 1.41 1wo6A17 ALA 14 H 0.03 0.12 -0.11 -0.55 8.40 7.88 1wo6A17 ALA 14 HA 0.02 0.03 0.29 -0.75 4.34 3.93 1wo6A17 ALA 14 HB3 0.00 0.05 0.02 -0.04 1.41 1.43 1wo6A17 ASN 15 H 0.06 -0.14 -0.08 -0.55 8.53 7.82 1wo6A17 ASN 15 HA 0.03 0.22 0.56 -0.75 4.76 4.81 1wo6A17 ASN 15 HB2 0.07 -0.08 0.05 -0.04 2.88 2.87 1wo6A17 ASN 15 HB3 0.05 -0.22 -0.07 -0.04 2.79 2.51 1wo6A17 ASN 15 HD21 0.02 -0.16 0.09 -0.04 7.03 6.94 1wo6A17 ASN 15 HD22 0.02 0.12 -0.00 -0.04 7.74 7.83 1wo6A17 VAL 16 H 0.03 0.17 0.21 -0.55 8.24 8.10 1wo6A17 VAL 16 HA 0.04 0.16 0.82 -0.75 4.13 4.40 1wo6A17 VAL 16 HB 0.01 0.14 0.03 -0.04 2.12 2.26 1wo6A17 VAL 16 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1wo6A17 VAL 16 HG23 -0.01 0.05 -0.14 -0.04 0.95 0.81 1wo6A17 ALA 17 H 0.03 0.10 0.16 -0.55 8.40 8.14 1wo6A17 ALA 17 HA 0.02 0.18 0.52 -0.75 4.34 4.31 1wo6A17 ALA 17 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1wo6A17 ALA 18 H 0.03 -0.05 -0.38 -0.55 8.40 7.46 1wo6A17 ALA 18 HA -0.05 0.30 0.77 -0.75 4.34 4.61 1wo6A17 ALA 18 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1wo6A17 HIS 19 H 0.06 0.17 -0.60 -0.55 8.41 7.49 1wo6A17 HIS 19 HA -0.26 0.20 0.70 -0.75 4.63 4.51 1wo6A17 HIS 19 HB2 0.12 0.01 0.11 -0.04 3.26 3.46 1wo6A17 HIS 19 HB3 0.01 0.08 0.22 -0.04 3.20 3.46 1wo6A17 HIS 19 HD2 0.17 0.03 -0.02 -0.04 6.97 7.11 1wo6A17 HIS 19 HE1 0.02 -0.01 0.01 -0.04 7.75 7.71 1wo6A17 THR 20 H -0.09 0.27 0.03 -0.55 8.28 7.94 1wo6A17 THR 20 HA -0.59 -0.07 0.20 -0.75 4.39 3.17 1wo6A17 THR 20 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 1wo6A17 THR 20 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.07 1wo6A17 THR 21 H -0.31 -0.07 -0.96 -0.55 8.28 6.39 1wo6A17 THR 21 HA -0.12 0.04 0.27 -0.75 4.39 3.83 1wo6A17 THR 21 HB -0.15 -0.06 -0.04 -0.04 4.32 4.03 1wo6A17 THR 21 HG23 -0.36 -0.01 -0.11 -0.04 1.22 0.70 1wo6A17 HIS 22 H -0.80 0.37 -0.19 -0.55 8.41 7.24 1wo6A17 HIS 22 HA -0.02 0.17 0.87 -0.75 4.63 4.90 1wo6A17 HIS 22 HB2 -0.02 -0.04 0.01 -0.04 3.26 3.17 1wo6A17 HIS 22 HB3 -0.02 -0.00 0.04 -0.04 3.20 3.18 1wo6A17 HIS 22 HD2 -0.14 -0.13 0.00 -0.04 6.97 6.66 1wo6A17 HIS 22 HE1 0.03 -0.13 -0.13 -0.04 7.75 7.48 1wo6A17 CYS 23 H -0.22 0.27 0.02 -0.55 8.50 8.03 1wo6A17 CYS 23 HA -0.12 0.16 0.60 -0.75 4.58 4.47 1wo6A17 CYS 23 HB2 -0.77 0.03 -0.13 -0.04 2.97 2.06 1wo6A17 CYS 23 HB3 -0.20 -0.27 0.07 -0.04 2.97 2.53 1wo6A17 PHE 24 H -0.67 0.04 0.06 -0.55 8.34 7.21 1wo6A17 PHE 24 HA -0.02 0.26 0.74 -0.75 4.62 4.85 1wo6A17 PHE 24 HB2 0.00 0.02 0.18 -0.04 3.15 3.32 1wo6A17 PHE 24 HB3 -0.00 0.12 -0.08 -0.04 3.06 3.05 1wo6A17 PHE 24 HD2 0.01 0.13 -0.11 -0.04 7.28 7.28 1wo6A17 PHE 24 HE2 0.02 0.02 -0.04 -0.04 7.38 7.34 1wo6A17 PHE 24 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 1wo6A17 LYS 25 H -0.01 0.01 -0.11 -0.55 8.42 7.75 1wo6A17 LYS 25 HA 0.18 -0.06 0.15 -0.75 4.32 3.84 1wo6A17 LYS 25 HB2 0.11 -0.01 -0.35 -0.04 1.87 1.59 1wo6A17 LYS 25 HB3 0.10 0.17 0.13 -0.04 1.79 2.15 1wo6A17 LYS 25 HG2 0.14 -0.03 0.05 -0.04 1.46 1.58 1wo6A17 LYS 25 HG3 0.16 -0.04 0.02 -0.04 1.46 1.56 1wo6A17 LYS 25 HD2 0.07 0.03 -0.03 -0.04 1.69 1.72 1wo6A17 LYS 25 HD3 0.05 0.01 0.01 -0.04 1.68 1.72 1wo6A17 LYS 25 HE2 0.11 0.01 0.01 -0.04 2.99 3.09 1wo6A17 LYS 25 HE3 0.10 -0.01 0.01 -0.04 2.99 3.05