============================================================================= 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 -8.088 1.111 8.167 -99.200 -91.000 TYR 4 0.840 -8.435 7.334 4.165 -99.200 -91.000 HIS 19 0.900 0.114 1.667 0.926 -99.200 -91.000 HIS 22 0.900 3.043 -0.844 -3.380 -99.200 -91.000 PHE 24 1.000 -1.212 8.415 -5.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A15 ALA 1 HA 0.04 -0.04 0.22 -0.75 4.34 3.80 1wo6A15 ALA 1 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1wo6A15 VAL 2 H -0.22 0.11 0.12 -0.55 8.24 7.70 1wo6A15 VAL 2 HA -0.46 -0.07 0.30 -0.75 4.13 3.15 1wo6A15 VAL 2 HB -0.12 -0.04 -0.14 -0.04 2.12 1.77 1wo6A15 VAL 2 HG13 0.03 0.03 -0.28 -0.04 0.97 0.71 1wo6A15 VAL 2 HG23 -0.09 -0.02 0.01 -0.04 0.95 0.81 1wo6A15 TYR 3 H 0.12 -0.05 -0.57 -0.55 8.29 7.24 1wo6A15 TYR 3 HA -0.02 0.26 0.90 -0.75 4.56 4.94 1wo6A15 TYR 3 HB2 0.07 0.09 -0.01 -0.04 3.06 3.17 1wo6A15 TYR 3 HB3 0.21 -0.03 -0.01 -0.04 2.98 3.11 1wo6A15 TYR 3 HD2 0.01 0.08 -0.07 -0.04 7.15 7.13 1wo6A15 TYR 3 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 1wo6A15 TYR 4 H 0.40 0.06 0.07 -0.55 8.29 8.27 1wo6A15 TYR 4 HA 0.02 0.17 0.44 -0.75 4.56 4.43 1wo6A15 TYR 4 HB2 0.02 -0.09 0.09 -0.04 3.06 3.05 1wo6A15 TYR 4 HB3 0.00 0.08 0.02 -0.04 2.98 3.04 1wo6A15 TYR 4 HD2 0.07 -0.04 0.00 -0.04 7.15 7.14 1wo6A15 TYR 4 HE2 0.04 0.01 -0.01 -0.04 6.85 6.84 1wo6A15 CYS 5 H 0.04 -0.15 -0.40 -0.55 8.50 7.44 1wo6A15 CYS 5 HA 0.04 0.00 0.32 -0.75 4.58 4.19 1wo6A15 CYS 5 HB2 -0.15 -0.09 0.04 -0.04 2.97 2.73 1wo6A15 CYS 5 HB3 -0.14 0.09 -0.10 -0.04 2.97 2.77 1wo6A15 ILE 6 H -0.01 0.06 0.13 -0.55 8.25 7.88 1wo6A15 ILE 6 HA -0.03 0.21 0.71 -0.75 4.18 4.31 1wo6A15 ILE 6 HB -0.02 -0.04 0.18 -0.04 1.89 1.97 1wo6A15 ILE 6 HG12 -0.01 0.16 0.00 -0.04 1.49 1.60 1wo6A15 ILE 6 HG13 -0.02 -0.07 -0.08 -0.04 1.21 1.00 1wo6A15 ILE 6 HG23 -0.04 0.11 -0.11 -0.04 0.93 0.84 1wo6A15 ILE 6 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.82 1wo6A15 LEU 7 H 0.01 -0.02 -0.02 -0.55 8.37 7.80 1wo6A15 LEU 7 HA -0.00 0.22 0.60 -0.75 4.35 4.42 1wo6A15 LEU 7 HB2 0.00 -0.06 0.03 -0.04 1.64 1.58 1wo6A15 LEU 7 HB3 0.00 -0.13 -0.02 -0.04 1.64 1.45 1wo6A15 LEU 7 HG 0.00 0.06 -0.02 -0.04 1.64 1.65 1wo6A15 LEU 7 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.79 1wo6A15 LEU 7 HD23 -0.05 -0.01 -0.56 -0.04 0.89 0.23 1wo6A15 PRO 8 HA -0.02 0.03 0.31 -0.51 4.44 4.25 1wo6A15 PRO 8 HB2 -0.01 0.05 0.20 -0.04 2.28 2.48 1wo6A15 PRO 8 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 1wo6A15 PRO 8 HG2 -0.00 0.03 0.09 -0.04 2.03 2.11 1wo6A15 PRO 8 HG3 -0.00 0.06 0.10 -0.04 2.03 2.14 1wo6A15 PRO 8 HD2 -0.00 0.09 0.12 -0.04 3.68 3.85 1wo6A15 PRO 8 HD3 -0.00 0.21 0.26 -0.04 3.65 4.08 1wo6A15 LYS 9 H -0.02 0.23 0.33 -0.55 8.42 8.41 1wo6A15 LYS 9 HA -0.03 -0.09 0.38 -0.75 4.32 3.83 1wo6A15 LYS 9 HB2 -0.02 -0.08 -0.21 -0.04 1.87 1.52 1wo6A15 LYS 9 HB3 -0.03 0.12 0.24 -0.04 1.79 2.08 1wo6A15 LYS 9 HG2 -0.02 0.11 0.00 -0.04 1.46 1.51 1wo6A15 LYS 9 HG3 -0.02 -0.07 0.03 -0.04 1.46 1.37 1wo6A15 LYS 9 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 1wo6A15 LYS 9 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 1wo6A15 LYS 9 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1wo6A15 LYS 9 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1wo6A15 CYS 10 H -0.04 0.02 0.04 -0.55 8.50 7.96 1wo6A15 CYS 10 HA -0.26 0.25 0.63 -0.75 4.58 4.45 1wo6A15 CYS 10 HB2 -0.82 0.03 -0.01 -0.04 2.97 2.13 1wo6A15 CYS 10 HB3 -0.11 -0.02 -0.07 -0.04 2.97 2.73 1wo6A15 ALA 11 H -0.01 -0.06 0.05 -0.55 8.40 7.84 1wo6A15 ALA 11 HA 0.11 0.31 0.79 -0.75 4.34 4.79 1wo6A15 ALA 11 HB3 0.15 -0.04 0.10 -0.04 1.41 1.58 1wo6A15 ALA 12 H 0.06 -0.05 0.15 -0.55 8.40 8.02 1wo6A15 ALA 12 HA 0.01 0.33 0.92 -0.75 4.34 4.84 1wo6A15 ALA 12 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1wo6A15 ALA 13 H 0.03 -0.05 0.11 -0.55 8.40 7.94 1wo6A15 ALA 13 HA 0.01 0.32 0.86 -0.75 4.34 4.78 1wo6A15 ALA 13 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1wo6A15 ALA 14 H 0.03 0.06 -0.29 -0.55 8.40 7.64 1wo6A15 ALA 14 HA 0.02 0.00 0.27 -0.75 4.34 3.88 1wo6A15 ALA 14 HB3 -0.00 0.08 -0.03 -0.04 1.41 1.42 1wo6A15 ASN 15 H 0.07 -0.10 -0.06 -0.55 8.53 7.89 1wo6A15 ASN 15 HA 0.04 0.21 0.54 -0.75 4.76 4.80 1wo6A15 ASN 15 HB2 0.05 -0.15 -0.01 -0.04 2.88 2.73 1wo6A15 ASN 15 HB3 0.05 0.10 -0.00 -0.04 2.79 2.90 1wo6A15 ASN 15 HD21 0.06 0.07 0.01 -0.04 7.03 7.12 1wo6A15 ASN 15 HD22 0.12 0.14 0.00 -0.04 7.74 7.96 1wo6A15 VAL 16 H 0.04 0.16 0.20 -0.55 8.24 8.09 1wo6A15 VAL 16 HA 0.06 0.17 0.81 -0.75 4.13 4.41 1wo6A15 VAL 16 HB 0.03 0.14 0.02 -0.04 2.12 2.27 1wo6A15 VAL 16 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.89 1wo6A15 VAL 16 HG23 0.02 0.05 -0.14 -0.04 0.95 0.84 1wo6A15 ALA 17 H 0.04 0.10 0.16 -0.55 8.40 8.15 1wo6A15 ALA 17 HA 0.03 0.18 0.53 -0.75 4.34 4.32 1wo6A15 ALA 17 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1wo6A15 ALA 18 H 0.04 -0.05 -0.44 -0.55 8.40 7.40 1wo6A15 ALA 18 HA -0.04 0.30 0.80 -0.75 4.34 4.64 1wo6A15 ALA 18 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 1wo6A15 HIS 19 H 0.07 0.18 -0.54 -0.55 8.41 7.57 1wo6A15 HIS 19 HA -0.24 0.19 0.69 -0.75 4.63 4.51 1wo6A15 HIS 19 HB2 0.14 0.02 0.10 -0.04 3.26 3.48 1wo6A15 HIS 19 HB3 0.02 0.08 0.21 -0.04 3.20 3.47 1wo6A15 HIS 19 HD2 0.20 0.00 -0.04 -0.04 6.97 7.09 1wo6A15 HIS 19 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1wo6A15 THR 20 H -0.09 0.25 0.02 -0.55 8.28 7.91 1wo6A15 THR 20 HA -0.58 -0.05 0.19 -0.75 4.39 3.19 1wo6A15 THR 20 HB -0.02 -0.04 0.07 -0.04 4.32 4.29 1wo6A15 THR 20 HG23 -0.05 0.01 -0.07 -0.04 1.22 1.07 1wo6A15 THR 21 H -0.31 -0.08 -0.98 -0.55 8.28 6.37 1wo6A15 THR 21 HA -0.11 0.04 0.26 -0.75 4.39 3.83 1wo6A15 THR 21 HB -0.14 -0.07 -0.05 -0.04 4.32 4.02 1wo6A15 THR 21 HG23 -0.35 -0.01 -0.11 -0.04 1.22 0.72 1wo6A15 HIS 22 H -0.80 0.37 -0.20 -0.55 8.41 7.23 1wo6A15 HIS 22 HA 0.00 0.17 0.86 -0.75 4.63 4.90 1wo6A15 HIS 22 HB2 0.01 -0.03 -0.01 -0.04 3.26 3.19 1wo6A15 HIS 22 HB3 0.00 -0.01 0.03 -0.04 3.20 3.18 1wo6A15 HIS 22 HD2 -0.09 -0.12 -0.01 -0.04 6.97 6.70 1wo6A15 HIS 22 HE1 0.04 -0.13 -0.08 -0.04 7.75 7.54 1wo6A15 CYS 23 H -0.18 0.27 0.01 -0.55 8.50 8.05 1wo6A15 CYS 23 HA 0.10 0.15 0.58 -0.75 4.58 4.66 1wo6A15 CYS 23 HB2 -0.71 0.02 -0.13 -0.04 2.97 2.11 1wo6A15 CYS 23 HB3 -0.10 -0.23 0.07 -0.04 2.97 2.67 1wo6A15 PHE 24 H -0.37 0.07 0.07 -0.55 8.34 7.55 1wo6A15 PHE 24 HA -0.03 0.23 0.63 -0.75 4.62 4.70 1wo6A15 PHE 24 HB2 0.00 -0.01 0.17 -0.04 3.15 3.27 1wo6A15 PHE 24 HB3 -0.01 0.17 -0.16 -0.04 3.06 3.03 1wo6A15 PHE 24 HD2 0.02 0.04 -0.06 -0.04 7.28 7.24 1wo6A15 PHE 24 HE2 0.03 0.01 -0.04 -0.04 7.38 7.35 1wo6A15 PHE 24 HZ 0.03 0.01 -0.04 -0.04 7.32 7.28 1wo6A15 LYS 25 H -0.06 0.03 -0.05 -0.55 8.42 7.79 1wo6A15 LYS 25 HA 0.03 -0.05 0.14 -0.75 4.32 3.69 1wo6A15 LYS 25 HB2 0.04 -0.02 -0.36 -0.04 1.87 1.49 1wo6A15 LYS 25 HB3 0.01 0.17 0.14 -0.04 1.79 2.07 1wo6A15 LYS 25 HG2 -0.10 0.02 0.03 -0.04 1.46 1.37 1wo6A15 LYS 25 HG3 0.01 -0.09 0.01 -0.04 1.46 1.36 1wo6A15 LYS 25 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1wo6A15 LYS 25 HD3 -0.10 0.03 -0.00 -0.04 1.68 1.57 1wo6A15 LYS 25 HE2 -0.09 0.02 0.00 -0.04 2.99 2.88 1wo6A15 LYS 25 HE3 -0.08 -0.03 0.01 -0.04 2.99 2.85