============================================================================= 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 -7.137 1.023 7.727 -99.200 -91.000 TYR 4 0.840 -7.548 7.195 4.020 -99.200 -91.000 HIS 19 0.900 0.036 1.026 0.715 -99.200 -91.000 HIS 22 0.900 3.387 0.421 -3.898 -99.200 -91.000 PHE 24 1.000 -0.711 9.516 -4.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A10 ALA 1 HA 0.09 -0.09 0.21 -0.75 4.34 3.80 1wo6A10 ALA 1 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1wo6A10 VAL 2 H 0.05 0.12 0.08 -0.55 8.24 7.94 1wo6A10 VAL 2 HA -0.64 -0.06 0.30 -0.75 4.13 2.98 1wo6A10 VAL 2 HB -0.31 -0.10 -0.10 -0.04 2.12 1.57 1wo6A10 VAL 2 HG13 -0.35 0.04 -0.24 -0.04 0.97 0.38 1wo6A10 VAL 2 HG23 -0.31 -0.01 0.05 -0.04 0.95 0.63 1wo6A10 TYR 3 H -0.04 -0.02 -0.57 -0.55 8.29 7.11 1wo6A10 TYR 3 HA -0.16 0.24 0.95 -0.75 4.56 4.83 1wo6A10 TYR 3 HB2 -0.36 0.06 -0.01 -0.04 3.06 2.71 1wo6A10 TYR 3 HB3 -0.57 0.00 -0.07 -0.04 2.98 2.30 1wo6A10 TYR 3 HD2 -0.14 0.00 0.06 -0.04 7.15 7.03 1wo6A10 TYR 3 HE2 -0.07 -0.04 0.02 -0.04 6.85 6.72 1wo6A10 TYR 4 H 0.02 0.06 0.02 -0.55 8.29 7.84 1wo6A10 TYR 4 HA 0.08 0.24 0.63 -0.75 4.56 4.76 1wo6A10 TYR 4 HB2 0.11 -0.11 0.06 -0.04 3.06 3.08 1wo6A10 TYR 4 HB3 0.09 0.10 0.13 -0.04 2.98 3.26 1wo6A10 TYR 4 HD2 0.08 0.02 -0.03 -0.04 7.15 7.18 1wo6A10 TYR 4 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 1wo6A10 CYS 5 H 0.05 0.02 -0.67 -0.55 8.50 7.35 1wo6A10 CYS 5 HA 0.16 0.06 0.34 -0.75 4.58 4.38 1wo6A10 CYS 5 HB2 -0.15 -0.09 -0.01 -0.04 2.97 2.68 1wo6A10 CYS 5 HB3 -0.09 0.03 -0.02 -0.04 2.97 2.86 1wo6A10 ILE 6 H 0.02 0.10 -0.15 -0.55 8.25 7.67 1wo6A10 ILE 6 HA 0.02 0.01 0.21 -0.75 4.18 3.66 1wo6A10 ILE 6 HB 0.04 -0.02 0.12 -0.04 1.89 1.99 1wo6A10 ILE 6 HG12 0.09 0.08 -0.89 -0.04 1.49 0.73 1wo6A10 ILE 6 HG13 0.04 0.14 -0.13 -0.04 1.21 1.22 1wo6A10 ILE 6 HG23 0.08 -0.00 -0.11 -0.04 0.93 0.86 1wo6A10 ILE 6 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.82 1wo6A10 LEU 7 H 0.01 -0.14 -0.71 -0.55 8.37 6.98 1wo6A10 LEU 7 HA -0.01 0.25 0.75 -0.75 4.35 4.60 1wo6A10 LEU 7 HB2 -0.00 0.07 -0.10 -0.04 1.64 1.57 1wo6A10 LEU 7 HB3 -0.01 -0.13 -0.20 -0.04 1.64 1.27 1wo6A10 LEU 7 HG -0.03 0.04 0.02 -0.04 1.64 1.62 1wo6A10 LEU 7 HD13 -0.09 -0.02 -0.06 -0.04 0.93 0.73 1wo6A10 LEU 7 HD23 -0.07 0.00 -0.30 -0.04 0.89 0.49 1wo6A10 PRO 8 HA -0.01 -0.03 0.31 -0.51 4.44 4.20 1wo6A10 PRO 8 HB2 -0.02 0.05 0.22 -0.04 2.28 2.49 1wo6A10 PRO 8 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.07 1wo6A10 PRO 8 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1wo6A10 PRO 8 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 1wo6A10 PRO 8 HD2 -0.02 0.10 0.15 -0.04 3.68 3.86 1wo6A10 PRO 8 HD3 -0.01 0.24 0.24 -0.04 3.65 4.08 1wo6A10 LYS 9 H -0.02 0.12 0.28 -0.55 8.42 8.25 1wo6A10 LYS 9 HA -0.02 -0.12 0.41 -0.75 4.32 3.85 1wo6A10 LYS 9 HB2 -0.02 -0.07 -0.21 -0.04 1.87 1.53 1wo6A10 LYS 9 HB3 -0.02 0.19 0.16 -0.04 1.79 2.08 1wo6A10 LYS 9 HG2 -0.01 0.03 -0.19 -0.04 1.46 1.25 1wo6A10 LYS 9 HG3 -0.01 -0.05 -0.00 -0.04 1.46 1.35 1wo6A10 LYS 9 HD2 -0.01 0.03 -0.06 -0.04 1.69 1.61 1wo6A10 LYS 9 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1wo6A10 LYS 9 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1wo6A10 LYS 9 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1wo6A10 CYS 10 H -0.01 0.02 0.08 -0.55 8.50 8.05 1wo6A10 CYS 10 HA -0.05 0.30 0.88 -0.75 4.58 4.96 1wo6A10 CYS 10 HB2 0.03 0.00 -0.04 -0.04 2.97 2.92 1wo6A10 CYS 10 HB3 0.14 -0.12 0.12 -0.04 2.97 3.07 1wo6A10 ALA 11 H 0.03 0.06 0.20 -0.55 8.40 8.14 1wo6A10 ALA 11 HA 0.06 0.28 0.80 -0.75 4.34 4.73 1wo6A10 ALA 11 HB3 0.03 -0.03 0.10 -0.04 1.41 1.47 1wo6A10 ALA 12 H 0.02 0.21 0.11 -0.55 8.40 8.20 1wo6A10 ALA 12 HA -0.00 0.22 0.73 -0.75 4.34 4.54 1wo6A10 ALA 12 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1wo6A10 ALA 13 H -0.01 -0.12 -0.45 -0.55 8.40 7.28 1wo6A10 ALA 13 HA -0.02 0.19 0.37 -0.75 4.34 4.13 1wo6A10 ALA 13 HB3 -0.01 0.03 -0.06 -0.04 1.41 1.33 1wo6A10 ALA 14 H -0.03 0.15 -0.01 -0.55 8.40 7.97 1wo6A10 ALA 14 HA -0.08 0.04 0.32 -0.75 4.34 3.87 1wo6A10 ALA 14 HB3 -0.07 0.07 0.03 -0.04 1.41 1.40 1wo6A10 ASN 15 H -0.02 -0.17 -0.53 -0.55 8.53 7.26 1wo6A10 ASN 15 HA -0.03 0.18 0.59 -0.75 4.76 4.75 1wo6A10 ASN 15 HB2 -0.00 -0.11 -0.02 -0.04 2.88 2.71 1wo6A10 ASN 15 HB3 -0.01 0.18 -0.01 -0.04 2.79 2.91 1wo6A10 ASN 15 HD21 -0.00 0.17 -0.11 -0.04 7.03 7.05 1wo6A10 ASN 15 HD22 0.01 -0.12 -0.02 -0.04 7.74 7.58 1wo6A10 VAL 16 H -0.02 0.20 0.22 -0.55 8.24 8.10 1wo6A10 VAL 16 HA 0.11 0.15 0.87 -0.75 4.13 4.51 1wo6A10 VAL 16 HB -0.04 0.17 0.02 -0.04 2.12 2.23 1wo6A10 VAL 16 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 1wo6A10 VAL 16 HG23 0.08 0.01 -0.01 -0.04 0.95 0.99 1wo6A10 ALA 17 H 0.01 0.12 0.16 -0.55 8.40 8.14 1wo6A10 ALA 17 HA -0.01 0.14 0.35 -0.75 4.34 4.07 1wo6A10 ALA 17 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1wo6A10 ALA 18 H 0.00 -0.11 -0.73 -0.55 8.40 7.03 1wo6A10 ALA 18 HA -0.05 0.26 0.73 -0.75 4.34 4.52 1wo6A10 ALA 18 HB3 0.01 0.01 -0.06 -0.04 1.41 1.32 1wo6A10 HIS 19 H 0.05 -0.00 -0.31 -0.55 8.41 7.60 1wo6A10 HIS 19 HA -0.27 0.17 0.62 -0.75 4.63 4.40 1wo6A10 HIS 19 HB2 0.10 -0.05 0.09 -0.04 3.26 3.37 1wo6A10 HIS 19 HB3 -0.03 0.19 0.37 -0.04 3.20 3.69 1wo6A10 HIS 19 HD2 0.16 0.04 -0.04 -0.04 6.97 7.09 1wo6A10 HIS 19 HE1 0.01 -0.05 0.00 -0.04 7.75 7.66 1wo6A10 THR 20 H -0.11 0.56 0.18 -0.55 8.28 8.37 1wo6A10 THR 20 HA -0.61 0.03 0.36 -0.75 4.39 3.42 1wo6A10 THR 20 HB -0.02 -0.14 0.09 -0.04 4.32 4.21 1wo6A10 THR 20 HG23 -0.06 -0.04 -0.13 -0.04 1.22 0.94 1wo6A10 THR 21 H -0.34 0.00 -1.00 -0.55 8.28 6.40 1wo6A10 THR 21 HA -0.13 0.02 0.27 -0.75 4.39 3.80 1wo6A10 THR 21 HB -0.16 -0.00 -0.01 -0.04 4.32 4.11 1wo6A10 THR 21 HG23 -0.36 -0.02 -0.04 -0.04 1.22 0.76 1wo6A10 HIS 22 H -0.88 0.43 -0.17 -0.55 8.41 7.25 1wo6A10 HIS 22 HA -0.05 0.16 0.83 -0.75 4.63 4.82 1wo6A10 HIS 22 HB2 -0.07 -0.03 -0.02 -0.04 3.26 3.09 1wo6A10 HIS 22 HB3 -0.04 -0.02 0.02 -0.04 3.20 3.12 1wo6A10 HIS 22 HD2 -0.17 -0.11 0.01 -0.04 6.97 6.65 1wo6A10 HIS 22 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 1wo6A10 CYS 23 H -0.30 0.32 0.03 -0.55 8.50 8.00 1wo6A10 CYS 23 HA -0.32 0.12 0.63 -0.75 4.58 4.25 1wo6A10 CYS 23 HB2 -0.79 0.01 -0.09 -0.04 2.97 2.06 1wo6A10 CYS 23 HB3 -0.12 -0.19 -0.08 -0.04 2.97 2.54 1wo6A10 PHE 24 H -0.89 0.16 0.08 -0.55 8.34 7.14 1wo6A10 PHE 24 HA -0.00 0.28 0.81 -0.75 4.62 4.96 1wo6A10 PHE 24 HB2 0.01 -0.01 0.19 -0.04 3.15 3.31 1wo6A10 PHE 24 HB3 0.00 0.10 -0.01 -0.04 3.06 3.11 1wo6A10 PHE 24 HD2 0.02 0.01 -0.14 -0.04 7.28 7.13 1wo6A10 PHE 24 HE2 0.02 0.02 -0.02 -0.04 7.38 7.36 1wo6A10 PHE 24 HZ 0.02 0.00 -0.00 -0.04 7.32 7.30 1wo6A10 LYS 25 H 0.05 0.06 -0.45 -0.55 8.42 7.53 1wo6A10 LYS 25 HA 0.27 -0.10 0.02 -0.75 4.32 3.75 1wo6A10 LYS 25 HB2 0.22 0.29 -0.04 -0.04 1.87 2.30 1wo6A10 LYS 25 HB3 0.37 -0.02 0.04 -0.04 1.79 2.14 1wo6A10 LYS 25 HG2 0.23 -0.03 -0.06 -0.04 1.46 1.56 1wo6A10 LYS 25 HG3 0.16 -0.03 -0.28 -0.04 1.46 1.26 1wo6A10 LYS 25 HD2 0.12 0.03 -0.14 -0.04 1.69 1.67 1wo6A10 LYS 25 HD3 0.17 0.02 -0.07 -0.04 1.68 1.77 1wo6A10 LYS 25 HE2 0.12 -0.00 -0.03 -0.04 2.99 3.04 1wo6A10 LYS 25 HE3 0.15 0.10 -0.02 -0.04 2.99 3.18