============================================================================= 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 -9.459 -0.802 6.955 -99.200 -91.000 TYR 4 0.840 -8.194 7.369 2.920 -99.200 -91.000 HIS 19 0.900 0.113 1.624 0.741 -99.200 -91.000 HIS 22 0.900 3.183 -0.692 -3.515 -99.200 -91.000 PHE 24 1.000 0.214 8.625 -5.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A7 ALA 1 HA 0.04 -0.09 0.24 -0.75 4.34 3.78 1wo6A7 ALA 1 HB3 0.09 -0.02 0.01 -0.04 1.41 1.44 1wo6A7 VAL 2 H -0.04 0.08 0.14 -0.55 8.24 7.88 1wo6A7 VAL 2 HA -0.50 0.21 0.78 -0.75 4.13 3.87 1wo6A7 VAL 2 HB -0.11 0.01 -0.13 -0.04 2.12 1.84 1wo6A7 VAL 2 HG13 0.05 0.04 0.01 -0.04 0.97 1.02 1wo6A7 VAL 2 HG23 -0.06 0.02 -0.12 -0.04 0.95 0.75 1wo6A7 TYR 3 H 0.14 0.00 0.10 -0.55 8.29 7.97 1wo6A7 TYR 3 HA -0.01 0.15 0.38 -0.75 4.56 4.32 1wo6A7 TYR 3 HB2 -0.00 -0.07 0.14 -0.04 3.06 3.08 1wo6A7 TYR 3 HB3 0.04 0.04 -0.06 -0.04 2.98 2.96 1wo6A7 TYR 3 HD2 0.01 -0.02 -0.02 -0.04 7.15 7.09 1wo6A7 TYR 3 HE2 0.01 0.01 -0.00 -0.04 6.85 6.82 1wo6A7 TYR 4 H 0.18 -0.09 -0.48 -0.55 8.29 7.35 1wo6A7 TYR 4 HA -0.00 0.18 0.55 -0.75 4.56 4.53 1wo6A7 TYR 4 HB2 0.04 -0.08 -0.03 -0.04 3.06 2.95 1wo6A7 TYR 4 HB3 0.01 0.03 -0.13 -0.04 2.98 2.84 1wo6A7 TYR 4 HD2 0.03 -0.01 -0.05 -0.04 7.15 7.08 1wo6A7 TYR 4 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 1wo6A7 CYS 5 H -0.03 -0.06 -0.54 -0.55 8.50 7.32 1wo6A7 CYS 5 HA -0.02 -0.07 0.37 -0.75 4.58 4.10 1wo6A7 CYS 5 HB2 -0.36 0.20 0.26 -0.04 2.97 3.04 1wo6A7 CYS 5 HB3 -0.18 0.21 0.24 -0.04 2.97 3.20 1wo6A7 ILE 6 H -0.10 0.11 0.16 -0.55 8.25 7.86 1wo6A7 ILE 6 HA -0.11 0.21 0.67 -0.75 4.18 4.20 1wo6A7 ILE 6 HB -0.10 -0.02 0.22 -0.04 1.89 1.95 1wo6A7 ILE 6 HG12 -0.14 -0.00 0.09 -0.04 1.49 1.40 1wo6A7 ILE 6 HG13 -0.10 -0.01 -0.06 -0.04 1.21 1.00 1wo6A7 ILE 6 HG23 -0.20 0.06 0.03 -0.04 0.93 0.78 1wo6A7 ILE 6 HD13 -0.09 -0.00 0.03 -0.04 0.88 0.78 1wo6A7 LEU 7 H -0.05 0.17 -0.72 -0.55 8.37 7.21 1wo6A7 LEU 7 HA -0.05 0.28 0.82 -0.75 4.35 4.64 1wo6A7 LEU 7 HB2 -0.06 0.03 -0.17 -0.04 1.64 1.40 1wo6A7 LEU 7 HB3 -0.03 -0.10 0.11 -0.04 1.64 1.58 1wo6A7 LEU 7 HG -0.05 0.10 -0.06 -0.04 1.64 1.59 1wo6A7 LEU 7 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.74 1wo6A7 LEU 7 HD23 -0.07 0.01 -0.43 -0.04 0.89 0.36 1wo6A7 PRO 8 HA -0.04 0.07 0.44 -0.51 4.44 4.40 1wo6A7 PRO 8 HB2 -0.03 0.03 0.22 -0.04 2.28 2.45 1wo6A7 PRO 8 HB3 -0.04 0.04 0.07 -0.04 2.02 2.04 1wo6A7 PRO 8 HG2 -0.03 0.04 0.01 -0.04 2.03 2.01 1wo6A7 PRO 8 HG3 -0.04 0.05 0.02 -0.04 2.03 2.02 1wo6A7 PRO 8 HD2 -0.04 0.13 0.05 -0.04 3.68 3.78 1wo6A7 PRO 8 HD3 -0.05 0.17 -0.17 -0.04 3.65 3.56 1wo6A7 LYS 9 H -0.04 0.40 -0.35 -0.55 8.42 7.87 1wo6A7 LYS 9 HA -0.03 0.08 0.30 -0.75 4.32 3.91 1wo6A7 LYS 9 HB2 -0.03 0.11 -0.47 -0.04 1.87 1.43 1wo6A7 LYS 9 HB3 -0.05 -0.01 0.02 -0.04 1.79 1.71 1wo6A7 LYS 9 HG2 -0.03 -0.02 0.09 -0.04 1.46 1.46 1wo6A7 LYS 9 HG3 -0.03 0.01 0.14 -0.04 1.46 1.55 1wo6A7 LYS 9 HD2 -0.02 0.03 0.07 -0.04 1.69 1.72 1wo6A7 LYS 9 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 1wo6A7 LYS 9 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 1wo6A7 LYS 9 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1wo6A7 CYS 10 H -0.06 -0.00 0.20 -0.55 8.50 8.09 1wo6A7 CYS 10 HA -0.31 0.26 0.96 -0.75 4.58 4.73 1wo6A7 CYS 10 HB2 -1.01 0.03 0.05 -0.04 2.97 2.00 1wo6A7 CYS 10 HB3 -0.18 0.01 0.01 -0.04 2.97 2.77 1wo6A7 ALA 11 H 0.01 -0.06 0.14 -0.55 8.40 7.95 1wo6A7 ALA 11 HA 0.22 0.30 0.76 -0.75 4.34 4.86 1wo6A7 ALA 11 HB3 0.16 -0.04 0.09 -0.04 1.41 1.58 1wo6A7 ALA 12 H 0.07 -0.10 0.16 -0.55 8.40 7.99 1wo6A7 ALA 12 HA 0.02 0.32 0.92 -0.75 4.34 4.85 1wo6A7 ALA 12 HB3 0.03 0.03 -0.00 -0.04 1.41 1.43 1wo6A7 ALA 13 H 0.04 -0.06 0.15 -0.55 8.40 7.99 1wo6A7 ALA 13 HA 0.02 0.34 0.87 -0.75 4.34 4.81 1wo6A7 ALA 13 HB3 0.02 0.02 0.09 -0.04 1.41 1.51 1wo6A7 ALA 14 H 0.03 0.08 -0.31 -0.55 8.40 7.66 1wo6A7 ALA 14 HA 0.03 0.04 0.24 -0.75 4.34 3.90 1wo6A7 ALA 14 HB3 0.02 0.06 -0.07 -0.04 1.41 1.38 1wo6A7 ASN 15 H 0.06 -0.15 -0.25 -0.55 8.53 7.64 1wo6A7 ASN 15 HA 0.03 0.21 0.56 -0.75 4.76 4.81 1wo6A7 ASN 15 HB2 0.04 -0.15 0.04 -0.04 2.88 2.77 1wo6A7 ASN 15 HB3 0.04 0.15 0.01 -0.04 2.79 2.94 1wo6A7 ASN 15 HD21 0.04 0.12 -0.00 -0.04 7.03 7.14 1wo6A7 ASN 15 HD22 0.06 0.09 -0.01 -0.04 7.74 7.84 1wo6A7 VAL 16 H 0.04 0.15 0.22 -0.55 8.24 8.10 1wo6A7 VAL 16 HA 0.07 0.24 0.80 -0.75 4.13 4.48 1wo6A7 VAL 16 HB 0.02 0.07 0.13 -0.04 2.12 2.30 1wo6A7 VAL 16 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 1wo6A7 VAL 16 HG23 0.02 0.04 0.07 -0.04 0.95 1.03 1wo6A7 ALA 17 H 0.04 0.08 0.17 -0.55 8.40 8.14 1wo6A7 ALA 17 HA 0.03 0.18 0.45 -0.75 4.34 4.24 1wo6A7 ALA 17 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1wo6A7 ALA 18 H 0.04 -0.08 -0.46 -0.55 8.40 7.35 1wo6A7 ALA 18 HA -0.04 0.28 0.72 -0.75 4.34 4.55 1wo6A7 ALA 18 HB3 0.02 0.00 -0.01 -0.04 1.41 1.37 1wo6A7 HIS 19 H 0.08 0.10 -0.59 -0.55 8.41 7.46 1wo6A7 HIS 19 HA -0.30 0.14 0.59 -0.75 4.63 4.30 1wo6A7 HIS 19 HB2 0.15 -0.05 0.07 -0.04 3.26 3.38 1wo6A7 HIS 19 HB3 0.02 0.07 0.21 -0.04 3.20 3.46 1wo6A7 HIS 19 HD2 0.19 -0.05 -0.03 -0.04 6.97 7.03 1wo6A7 HIS 19 HE1 0.03 0.03 0.01 -0.04 7.75 7.77 1wo6A7 THR 20 H -0.08 0.36 -0.01 -0.55 8.28 8.01 1wo6A7 THR 20 HA -0.56 -0.02 0.17 -0.75 4.39 3.22 1wo6A7 THR 20 HB -0.01 0.04 0.04 -0.04 4.32 4.36 1wo6A7 THR 20 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.06 1wo6A7 THR 21 H -0.30 -0.05 -1.02 -0.55 8.28 6.36 1wo6A7 THR 21 HA -0.10 0.02 0.28 -0.75 4.39 3.84 1wo6A7 THR 21 HB -0.14 -0.06 -0.02 -0.04 4.32 4.06 1wo6A7 THR 21 HG23 -0.34 -0.02 -0.05 -0.04 1.22 0.77 1wo6A7 HIS 22 H -0.77 0.40 -0.17 -0.55 8.41 7.33 1wo6A7 HIS 22 HA 0.01 0.15 0.87 -0.75 4.63 4.90 1wo6A7 HIS 22 HB2 -0.00 -0.04 0.02 -0.04 3.26 3.20 1wo6A7 HIS 22 HB3 -0.00 -0.03 0.05 -0.04 3.20 3.18 1wo6A7 HIS 22 HD2 -0.13 -0.08 -0.01 -0.04 6.97 6.71 1wo6A7 HIS 22 HE1 0.04 -0.16 -0.19 -0.04 7.75 7.40 1wo6A7 CYS 23 H -0.18 0.28 0.01 -0.55 8.50 8.06 1wo6A7 CYS 23 HA -0.06 0.15 0.62 -0.75 4.58 4.53 1wo6A7 CYS 23 HB2 -0.73 0.03 -0.13 -0.04 2.97 2.09 1wo6A7 CYS 23 HB3 -0.15 -0.20 0.08 -0.04 2.97 2.67 1wo6A7 PHE 24 H -0.50 0.09 0.07 -0.55 8.34 7.45 1wo6A7 PHE 24 HA -0.01 0.14 0.54 -0.75 4.62 4.54 1wo6A7 PHE 24 HB2 0.02 -0.05 0.18 -0.04 3.15 3.25 1wo6A7 PHE 24 HB3 -0.00 0.16 -0.10 -0.04 3.06 3.08 1wo6A7 PHE 24 HD2 0.02 0.07 -0.14 -0.04 7.28 7.18 1wo6A7 PHE 24 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.31 1wo6A7 PHE 24 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.23 1wo6A7 LYS 25 H 0.00 0.02 -0.01 -0.55 8.42 7.87 1wo6A7 LYS 25 HA 0.13 0.05 0.15 -0.75 4.32 3.90 1wo6A7 LYS 25 HB2 0.15 0.26 -0.15 -0.04 1.87 2.09 1wo6A7 LYS 25 HB3 0.18 -0.01 0.06 -0.04 1.79 1.97 1wo6A7 LYS 25 HG2 0.17 0.01 -0.02 -0.04 1.46 1.58 1wo6A7 LYS 25 HG3 0.13 -0.02 -0.20 -0.04 1.46 1.33 1wo6A7 LYS 25 HD2 0.09 0.02 -0.08 -0.04 1.69 1.67 1wo6A7 LYS 25 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.69 1wo6A7 LYS 25 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1wo6A7 LYS 25 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03