============================================================================= 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 -9.633 -0.688 6.459 -99.200 -91.000 TYR 4 0.840 -8.157 6.472 4.739 -99.200 -91.000 HIS 19 0.900 0.230 1.381 0.636 -99.200 -91.000 HIS 22 0.900 3.445 0.596 -3.979 -99.200 -91.000 PHE 24 1.000 0.762 10.164 -4.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A6 ALA 1 HA 0.12 -0.03 0.15 -0.75 4.34 3.82 1wo6A6 ALA 1 HB3 0.13 -0.02 0.06 -0.04 1.41 1.54 1wo6A6 VAL 2 H -0.00 0.09 0.13 -0.55 8.24 7.91 1wo6A6 VAL 2 HA -0.53 0.22 0.83 -0.75 4.13 3.90 1wo6A6 VAL 2 HB -0.28 -0.02 -0.10 -0.04 2.12 1.67 1wo6A6 VAL 2 HG13 -0.06 -0.01 -0.03 -0.04 0.97 0.83 1wo6A6 VAL 2 HG23 -0.20 0.02 -0.04 -0.04 0.95 0.68 1wo6A6 TYR 3 H 0.10 -0.02 0.08 -0.55 8.29 7.90 1wo6A6 TYR 3 HA -0.10 0.13 0.36 -0.75 4.56 4.19 1wo6A6 TYR 3 HB2 -0.08 -0.08 0.13 -0.04 3.06 2.99 1wo6A6 TYR 3 HB3 -0.23 0.05 -0.06 -0.04 2.98 2.70 1wo6A6 TYR 3 HD2 -0.16 0.00 -0.00 -0.04 7.15 6.95 1wo6A6 TYR 3 HE2 -0.08 0.00 0.01 -0.04 6.85 6.74 1wo6A6 TYR 4 H 0.18 -0.04 -0.56 -0.55 8.29 7.31 1wo6A6 TYR 4 HA 0.08 0.17 0.56 -0.75 4.56 4.62 1wo6A6 TYR 4 HB2 0.06 0.01 -0.07 -0.04 3.06 3.02 1wo6A6 TYR 4 HB3 0.05 -0.02 -0.09 -0.04 2.98 2.88 1wo6A6 TYR 4 HD2 0.05 0.01 -0.03 -0.04 7.15 7.14 1wo6A6 TYR 4 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 1wo6A6 CYS 5 H 0.06 -0.06 -0.44 -0.55 8.50 7.51 1wo6A6 CYS 5 HA 0.10 -0.11 0.37 -0.75 4.58 4.19 1wo6A6 CYS 5 HB2 -0.11 0.03 0.19 -0.04 2.97 3.05 1wo6A6 CYS 5 HB3 -0.14 0.24 0.20 -0.04 2.97 3.22 1wo6A6 ILE 6 H 0.03 0.02 0.21 -0.55 8.25 7.96 1wo6A6 ILE 6 HA 0.01 0.20 0.57 -0.75 4.18 4.20 1wo6A6 ILE 6 HB 0.01 -0.01 0.04 -0.04 1.89 1.88 1wo6A6 ILE 6 HG12 -0.00 -0.03 0.13 -0.04 1.49 1.54 1wo6A6 ILE 6 HG13 -0.01 -0.00 -0.07 -0.04 1.21 1.09 1wo6A6 ILE 6 HG23 0.04 0.02 0.03 -0.04 0.93 0.98 1wo6A6 ILE 6 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83 1wo6A6 LEU 7 H 0.01 -0.06 -0.04 -0.55 8.37 7.73 1wo6A6 LEU 7 HA -0.02 0.08 0.36 -0.75 4.35 4.02 1wo6A6 LEU 7 HB2 0.01 -0.05 0.04 -0.04 1.64 1.59 1wo6A6 LEU 7 HB3 -0.03 -0.02 -0.25 -0.04 1.64 1.30 1wo6A6 LEU 7 HG -0.04 -0.01 0.01 -0.04 1.64 1.56 1wo6A6 LEU 7 HD13 -0.08 0.00 -0.02 -0.04 0.93 0.79 1wo6A6 LEU 7 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.77 1wo6A6 PRO 8 HA -0.04 0.15 0.45 -0.51 4.44 4.50 1wo6A6 PRO 8 HB2 -0.03 0.01 -0.00 -0.04 2.28 2.22 1wo6A6 PRO 8 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 1wo6A6 PRO 8 HG2 -0.02 -0.06 0.13 -0.04 2.03 2.03 1wo6A6 PRO 8 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 1wo6A6 PRO 8 HD2 -0.03 0.04 0.19 -0.04 3.68 3.84 1wo6A6 PRO 8 HD3 -0.02 0.26 0.23 -0.04 3.65 4.08 1wo6A6 LYS 9 H -0.03 0.15 -0.08 -0.55 8.42 7.91 1wo6A6 LYS 9 HA -0.02 0.20 0.84 -0.75 4.32 4.58 1wo6A6 LYS 9 HB2 -0.03 -0.01 0.15 -0.04 1.87 1.94 1wo6A6 LYS 9 HB3 -0.02 0.02 0.08 -0.04 1.79 1.83 1wo6A6 LYS 9 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1wo6A6 LYS 9 HG3 -0.02 0.01 -0.20 -0.04 1.46 1.21 1wo6A6 LYS 9 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1wo6A6 LYS 9 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 1wo6A6 LYS 9 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1wo6A6 LYS 9 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1wo6A6 CYS 10 H -0.01 0.27 -0.17 -0.55 8.50 8.04 1wo6A6 CYS 10 HA -0.06 0.21 0.84 -0.75 4.58 4.83 1wo6A6 CYS 10 HB2 0.04 0.16 -0.12 -0.04 2.97 3.01 1wo6A6 CYS 10 HB3 0.17 -0.02 -0.08 -0.04 2.97 3.00 1wo6A6 ALA 11 H 0.02 0.15 0.16 -0.55 8.40 8.18 1wo6A6 ALA 11 HA 0.06 0.24 0.78 -0.75 4.34 4.67 1wo6A6 ALA 11 HB3 0.05 -0.03 0.02 -0.04 1.41 1.41 1wo6A6 ALA 12 H 0.03 0.21 0.08 -0.55 8.40 8.17 1wo6A6 ALA 12 HA 0.00 0.25 0.83 -0.75 4.34 4.67 1wo6A6 ALA 12 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1wo6A6 ALA 13 H 0.01 -0.10 -0.33 -0.55 8.40 7.43 1wo6A6 ALA 13 HA -0.00 0.18 0.35 -0.75 4.34 4.11 1wo6A6 ALA 13 HB3 0.01 0.04 -0.06 -0.04 1.41 1.35 1wo6A6 ALA 14 H -0.01 0.16 -0.01 -0.55 8.40 7.99 1wo6A6 ALA 14 HA -0.04 0.09 0.27 -0.75 4.34 3.91 1wo6A6 ALA 14 HB3 -0.02 0.04 -0.05 -0.04 1.41 1.34 1wo6A6 ASN 15 H 0.01 -0.15 -0.49 -0.55 8.53 7.35 1wo6A6 ASN 15 HA 0.02 0.14 0.59 -0.75 4.76 4.75 1wo6A6 ASN 15 HB2 0.03 -0.11 -0.04 -0.04 2.88 2.72 1wo6A6 ASN 15 HB3 0.02 0.15 -0.02 -0.04 2.79 2.90 1wo6A6 ASN 15 HD21 0.02 0.15 -0.12 -0.04 7.03 7.04 1wo6A6 ASN 15 HD22 0.03 -0.20 0.02 -0.04 7.74 7.55 1wo6A6 VAL 16 H 0.04 0.18 0.23 -0.55 8.24 8.14 1wo6A6 VAL 16 HA 0.13 0.23 0.78 -0.75 4.13 4.51 1wo6A6 VAL 16 HB 0.05 0.04 0.19 -0.04 2.12 2.36 1wo6A6 VAL 16 HG13 0.12 0.03 -0.13 -0.04 0.97 0.95 1wo6A6 VAL 16 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.88 1wo6A6 ALA 17 H 0.04 0.10 0.16 -0.55 8.40 8.16 1wo6A6 ALA 17 HA 0.02 0.14 0.35 -0.75 4.34 4.10 1wo6A6 ALA 17 HB3 0.01 0.03 0.08 -0.04 1.41 1.50 1wo6A6 ALA 18 H 0.03 -0.11 -0.73 -0.55 8.40 7.05 1wo6A6 ALA 18 HA -0.03 0.22 0.65 -0.75 4.34 4.42 1wo6A6 ALA 18 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 1wo6A6 HIS 19 H 0.10 0.01 -0.33 -0.55 8.41 7.64 1wo6A6 HIS 19 HA -0.25 0.17 0.59 -0.75 4.63 4.38 1wo6A6 HIS 19 HB2 0.16 -0.01 0.01 -0.04 3.26 3.38 1wo6A6 HIS 19 HB3 0.02 0.10 0.28 -0.04 3.20 3.56 1wo6A6 HIS 19 HD2 0.18 -0.03 -0.04 -0.04 6.97 7.04 1wo6A6 HIS 19 HE1 0.03 0.29 -0.02 -0.04 7.75 8.01 1wo6A6 THR 20 H -0.09 0.66 0.09 -0.55 8.28 8.39 1wo6A6 THR 20 HA -0.60 0.11 0.36 -0.75 4.39 3.50 1wo6A6 THR 20 HB -0.02 -0.06 0.04 -0.04 4.32 4.24 1wo6A6 THR 20 HG23 -0.06 -0.06 -0.13 -0.04 1.22 0.94 1wo6A6 THR 21 H -0.33 0.03 -1.00 -0.55 8.28 6.44 1wo6A6 THR 21 HA -0.12 0.00 0.27 -0.75 4.39 3.80 1wo6A6 THR 21 HB -0.14 -0.00 0.03 -0.04 4.32 4.16 1wo6A6 THR 21 HG23 -0.33 -0.02 0.00 -0.04 1.22 0.83 1wo6A6 HIS 22 H -0.89 0.45 -0.15 -0.55 8.41 7.28 1wo6A6 HIS 22 HA -0.02 0.14 0.83 -0.75 4.63 4.83 1wo6A6 HIS 22 HB2 -0.05 -0.06 -0.01 -0.04 3.26 3.11 1wo6A6 HIS 22 HB3 -0.02 -0.03 0.04 -0.04 3.20 3.15 1wo6A6 HIS 22 HD2 -0.14 -0.11 0.04 -0.04 6.97 6.71 1wo6A6 HIS 22 HE1 0.03 0.06 0.11 -0.04 7.75 7.90 1wo6A6 CYS 23 H -0.29 0.35 0.05 -0.55 8.50 8.05 1wo6A6 CYS 23 HA -0.27 0.06 0.66 -0.75 4.58 4.27 1wo6A6 CYS 23 HB2 -0.77 0.04 -0.05 -0.04 2.97 2.15 1wo6A6 CYS 23 HB3 -0.12 -0.09 -0.04 -0.04 2.97 2.68 1wo6A6 PHE 24 H -0.88 0.15 0.10 -0.55 8.34 7.17 1wo6A6 PHE 24 HA -0.03 0.24 0.84 -0.75 4.62 4.90 1wo6A6 PHE 24 HB2 -0.01 -0.04 0.19 -0.04 3.15 3.25 1wo6A6 PHE 24 HB3 -0.02 0.06 -0.03 -0.04 3.06 3.04 1wo6A6 PHE 24 HD2 0.00 0.12 -0.08 -0.04 7.28 7.28 1wo6A6 PHE 24 HE2 0.01 -0.02 -0.00 -0.04 7.38 7.32 1wo6A6 PHE 24 HZ 0.01 -0.05 0.00 -0.04 7.32 7.24 1wo6A6 LYS 25 H -0.05 0.02 -0.36 -0.55 8.42 7.47 1wo6A6 LYS 25 HA 0.04 0.05 0.10 -0.75 4.32 3.76 1wo6A6 LYS 25 HB2 0.08 0.17 -0.41 -0.04 1.87 1.66 1wo6A6 LYS 25 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 1wo6A6 LYS 25 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.37 1wo6A6 LYS 25 HG3 0.09 0.05 -0.08 -0.04 1.46 1.49 1wo6A6 LYS 25 HD2 0.03 -0.00 -0.09 -0.04 1.69 1.59 1wo6A6 LYS 25 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.62 1wo6A6 LYS 25 HE2 0.07 0.05 -0.09 -0.04 2.99 2.98 1wo6A6 LYS 25 HE3 0.05 0.01 -0.13 -0.04 2.99 2.87