============================================================================= 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 -8.546 -0.455 7.504 -99.200 -91.000 TYR 4 0.840 -7.443 6.426 4.961 -99.200 -91.000 HIS 19 0.900 -0.244 1.252 0.703 -99.200 -91.000 HIS 22 0.900 3.202 -0.681 -3.467 -99.200 -91.000 PHE 24 1.000 -1.478 8.240 -5.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A19 ALA 1 HA 0.10 -0.09 0.16 -0.75 4.34 3.76 1wo6A19 ALA 1 HB3 0.18 -0.02 0.02 -0.04 1.41 1.55 1wo6A19 VAL 2 H 0.00 0.11 0.11 -0.55 8.24 7.91 1wo6A19 VAL 2 HA -0.72 0.21 0.73 -0.75 4.13 3.60 1wo6A19 VAL 2 HB -0.20 0.05 -0.04 -0.04 2.12 1.89 1wo6A19 VAL 2 HG13 -0.10 -0.02 -0.04 -0.04 0.97 0.77 1wo6A19 VAL 2 HG23 -0.22 0.01 -0.00 -0.04 0.95 0.70 1wo6A19 TYR 3 H 0.10 0.02 0.01 -0.55 8.29 7.88 1wo6A19 TYR 3 HA -0.16 0.12 0.36 -0.75 4.56 4.13 1wo6A19 TYR 3 HB2 -0.14 -0.07 0.09 -0.04 3.06 2.91 1wo6A19 TYR 3 HB3 -0.47 0.08 -0.08 -0.04 2.98 2.47 1wo6A19 TYR 3 HD2 -0.14 -0.03 0.04 -0.04 7.15 6.98 1wo6A19 TYR 3 HE2 -0.07 0.01 0.01 -0.04 6.85 6.76 1wo6A19 TYR 4 H 0.13 0.05 -0.63 -0.55 8.29 7.29 1wo6A19 TYR 4 HA 0.03 0.24 0.67 -0.75 4.56 4.75 1wo6A19 TYR 4 HB2 0.05 0.06 -0.03 -0.04 3.06 3.10 1wo6A19 TYR 4 HB3 0.02 -0.07 0.16 -0.04 2.98 3.05 1wo6A19 TYR 4 HD2 0.04 -0.00 -0.05 -0.04 7.15 7.09 1wo6A19 TYR 4 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1wo6A19 CYS 5 H -0.06 0.55 -0.61 -0.55 8.50 7.82 1wo6A19 CYS 5 HA 0.12 -0.02 0.63 -0.75 4.58 4.56 1wo6A19 CYS 5 HB2 -0.50 -0.05 0.17 -0.04 2.97 2.56 1wo6A19 CYS 5 HB3 -0.16 0.22 0.22 -0.04 2.97 3.21 1wo6A19 ILE 6 H -0.04 0.23 0.18 -0.55 8.25 8.07 1wo6A19 ILE 6 HA -0.02 0.13 0.41 -0.75 4.18 3.95 1wo6A19 ILE 6 HB -0.04 0.00 0.11 -0.04 1.89 1.93 1wo6A19 ILE 6 HG12 -0.30 0.14 0.05 -0.04 1.49 1.33 1wo6A19 ILE 6 HG13 -0.18 -0.07 -0.11 -0.04 1.21 0.81 1wo6A19 ILE 6 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.87 1wo6A19 ILE 6 HD13 -0.17 0.02 -0.05 -0.04 0.88 0.63 1wo6A19 LEU 7 H -0.00 -0.04 -0.51 -0.55 8.37 7.27 1wo6A19 LEU 7 HA -0.02 0.29 0.82 -0.75 4.35 4.68 1wo6A19 LEU 7 HB2 -0.02 0.02 -0.03 -0.04 1.64 1.57 1wo6A19 LEU 7 HB3 0.02 -0.10 0.14 -0.04 1.64 1.65 1wo6A19 LEU 7 HG -0.01 0.09 -0.08 -0.04 1.64 1.59 1wo6A19 LEU 7 HD13 -0.03 0.01 -0.08 -0.04 0.93 0.79 1wo6A19 LEU 7 HD23 -0.05 0.01 -0.45 -0.04 0.89 0.36 1wo6A19 PRO 8 HA -0.03 0.06 0.42 -0.51 4.44 4.38 1wo6A19 PRO 8 HB2 -0.03 0.01 0.23 -0.04 2.28 2.45 1wo6A19 PRO 8 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 1wo6A19 PRO 8 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 1wo6A19 PRO 8 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 1wo6A19 PRO 8 HD2 -0.02 0.08 0.15 -0.04 3.68 3.85 1wo6A19 PRO 8 HD3 -0.02 0.34 -0.13 -0.04 3.65 3.80 1wo6A19 LYS 9 H -0.03 0.44 -0.32 -0.55 8.42 7.95 1wo6A19 LYS 9 HA -0.03 0.08 0.30 -0.75 4.32 3.91 1wo6A19 LYS 9 HB2 -0.02 0.08 -0.51 -0.04 1.87 1.37 1wo6A19 LYS 9 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 1wo6A19 LYS 9 HG2 -0.03 -0.03 0.09 -0.04 1.46 1.45 1wo6A19 LYS 9 HG3 -0.02 0.06 0.19 -0.04 1.46 1.65 1wo6A19 LYS 9 HD2 -0.02 0.03 0.03 -0.04 1.69 1.69 1wo6A19 LYS 9 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1wo6A19 LYS 9 HE2 -0.01 -0.00 0.03 -0.04 2.99 2.96 1wo6A19 LYS 9 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1wo6A19 CYS 10 H -0.05 0.06 0.22 -0.55 8.50 8.18 1wo6A19 CYS 10 HA -0.25 0.24 0.88 -0.75 4.58 4.70 1wo6A19 CYS 10 HB2 -1.17 0.03 0.07 -0.04 2.97 1.86 1wo6A19 CYS 10 HB3 -0.17 0.02 0.06 -0.04 2.97 2.84 1wo6A19 ALA 11 H -0.01 0.00 0.17 -0.55 8.40 8.01 1wo6A19 ALA 11 HA 0.03 0.31 0.85 -0.75 4.34 4.78 1wo6A19 ALA 11 HB3 0.14 -0.02 0.04 -0.04 1.41 1.52 1wo6A19 ALA 12 H 0.03 0.09 0.12 -0.55 8.40 8.10 1wo6A19 ALA 12 HA -0.00 0.15 0.55 -0.75 4.34 4.28 1wo6A19 ALA 12 HB3 0.00 0.04 -0.04 -0.04 1.41 1.37 1wo6A19 ALA 13 H 0.02 -0.04 0.14 -0.55 8.40 7.98 1wo6A19 ALA 13 HA 0.01 0.29 0.74 -0.75 4.34 4.62 1wo6A19 ALA 13 HB3 0.02 0.02 0.02 -0.04 1.41 1.42 1wo6A19 ALA 14 H -0.00 0.09 0.01 -0.55 8.40 7.96 1wo6A19 ALA 14 HA -0.02 0.06 0.26 -0.75 4.34 3.88 1wo6A19 ALA 14 HB3 -0.02 0.05 0.00 -0.04 1.41 1.40 1wo6A19 ASN 15 H 0.03 -0.14 -0.46 -0.55 8.53 7.42 1wo6A19 ASN 15 HA 0.03 0.14 0.59 -0.75 4.76 4.76 1wo6A19 ASN 15 HB2 0.05 -0.14 -0.08 -0.04 2.88 2.67 1wo6A19 ASN 15 HB3 0.03 0.15 -0.02 -0.04 2.79 2.91 1wo6A19 ASN 15 HD21 0.05 0.11 -0.04 -0.04 7.03 7.10 1wo6A19 ASN 15 HD22 0.09 0.01 -0.02 -0.04 7.74 7.77 1wo6A19 VAL 16 H 0.04 0.17 0.20 -0.55 8.24 8.10 1wo6A19 VAL 16 HA 0.05 0.22 0.74 -0.75 4.13 4.39 1wo6A19 VAL 16 HB 0.04 0.04 0.22 -0.04 2.12 2.38 1wo6A19 VAL 16 HG13 0.08 0.04 -0.08 -0.04 0.97 0.96 1wo6A19 VAL 16 HG23 0.01 0.04 0.03 -0.04 0.95 0.99 1wo6A19 ALA 17 H 0.05 0.14 0.17 -0.55 8.40 8.21 1wo6A19 ALA 17 HA 0.04 0.17 0.39 -0.75 4.34 4.18 1wo6A19 ALA 17 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1wo6A19 ALA 18 H 0.03 -0.07 -0.51 -0.55 8.40 7.31 1wo6A19 ALA 18 HA -0.04 0.22 0.55 -0.75 4.34 4.32 1wo6A19 ALA 18 HB3 0.02 0.00 -0.03 -0.04 1.41 1.36 1wo6A19 HIS 19 H 0.09 0.29 -0.62 -0.55 8.41 7.62 1wo6A19 HIS 19 HA -0.27 0.10 0.55 -0.75 4.63 4.26 1wo6A19 HIS 19 HB2 0.14 -0.06 0.08 -0.04 3.26 3.38 1wo6A19 HIS 19 HB3 0.02 0.09 0.19 -0.04 3.20 3.45 1wo6A19 HIS 19 HD2 0.19 -0.05 -0.01 -0.04 6.97 7.06 1wo6A19 HIS 19 HE1 0.04 0.05 -0.03 -0.04 7.75 7.77 1wo6A19 THR 20 H -0.07 0.40 -0.02 -0.55 8.28 8.05 1wo6A19 THR 20 HA -0.56 -0.04 0.19 -0.75 4.39 3.23 1wo6A19 THR 20 HB 0.01 0.05 0.04 -0.04 4.32 4.38 1wo6A19 THR 20 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.05 1wo6A19 THR 21 H -0.30 -0.00 -0.99 -0.55 8.28 6.44 1wo6A19 THR 21 HA -0.11 0.02 0.29 -0.75 4.39 3.84 1wo6A19 THR 21 HB -0.14 -0.04 0.01 -0.04 4.32 4.10 1wo6A19 THR 21 HG23 -0.33 -0.02 -0.03 -0.04 1.22 0.79 1wo6A19 HIS 22 H -0.78 0.41 -0.15 -0.55 8.41 7.33 1wo6A19 HIS 22 HA 0.00 0.15 0.87 -0.75 4.63 4.90 1wo6A19 HIS 22 HB2 0.01 -0.04 0.01 -0.04 3.26 3.20 1wo6A19 HIS 22 HB3 -0.00 -0.03 0.05 -0.04 3.20 3.18 1wo6A19 HIS 22 HD2 -0.10 -0.09 0.02 -0.04 6.97 6.76 1wo6A19 HIS 22 HE1 0.04 -0.10 -0.09 -0.04 7.75 7.55 1wo6A19 CYS 23 H -0.17 0.29 0.03 -0.55 8.50 8.10 1wo6A19 CYS 23 HA 0.08 0.13 0.61 -0.75 4.58 4.65 1wo6A19 CYS 23 HB2 -0.72 0.05 -0.11 -0.04 2.97 2.15 1wo6A19 CYS 23 HB3 -0.10 -0.18 0.09 -0.04 2.97 2.74 1wo6A19 PHE 24 H -0.39 0.07 0.09 -0.55 8.34 7.55 1wo6A19 PHE 24 HA -0.02 0.17 0.62 -0.75 4.62 4.65 1wo6A19 PHE 24 HB2 0.00 -0.04 0.19 -0.04 3.15 3.25 1wo6A19 PHE 24 HB3 -0.01 0.13 -0.14 -0.04 3.06 3.01 1wo6A19 PHE 24 HD2 0.02 0.03 -0.04 -0.04 7.28 7.24 1wo6A19 PHE 24 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.32 1wo6A19 PHE 24 HZ 0.02 -0.04 -0.02 -0.04 7.32 7.24 1wo6A19 LYS 25 H -0.02 -0.01 -0.03 -0.55 8.42 7.81 1wo6A19 LYS 25 HA 0.10 0.17 0.18 -0.75 4.32 4.02 1wo6A19 LYS 25 HB2 0.05 -0.03 -0.28 -0.04 1.87 1.57 1wo6A19 LYS 25 HB3 0.03 0.15 0.16 -0.04 1.79 2.09 1wo6A19 LYS 25 HG2 -0.04 0.01 0.08 -0.04 1.46 1.47 1wo6A19 LYS 25 HG3 0.08 -0.05 -0.00 -0.04 1.46 1.45 1wo6A19 LYS 25 HD2 -0.10 0.04 -0.01 -0.04 1.69 1.57 1wo6A19 LYS 25 HD3 -0.44 -0.03 0.00 -0.04 1.68 1.17 1wo6A19 LYS 25 HE2 -0.19 -0.02 -0.02 -0.04 2.99 2.72 1wo6A19 LYS 25 HE3 -0.10 -0.04 -0.03 -0.04 2.99 2.78