============================================================================= 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. PHE 1 1.000 -3.183 0.679 8.934 -99.200 -91.000 TYR 6 0.840 -7.082 3.103 -4.487 -99.200 -91.000 HIS 19 0.900 -0.937 -0.014 0.567 -99.200 -91.000 HIS 22 0.900 2.597 -1.341 -4.863 -99.200 -91.000 TYR 24 0.840 4.933 6.266 -0.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A13 PHE 1 HA -0.01 -0.08 0.21 -0.75 4.62 3.99 1wo7A13 PHE 1 HB2 -0.05 0.07 0.02 -0.04 3.15 3.14 1wo7A13 PHE 1 HB3 -0.07 -0.18 -0.02 -0.04 3.06 2.74 1wo7A13 PHE 1 HD2 -0.02 -0.03 0.04 -0.04 7.28 7.23 1wo7A13 PHE 1 HE2 -0.01 0.03 0.02 -0.04 7.38 7.38 1wo7A13 PHE 1 HZ -0.01 0.03 0.01 -0.04 7.32 7.32 1wo7A13 VAL 2 H 0.02 0.08 0.08 -0.55 8.24 7.87 1wo7A13 VAL 2 HA -0.91 0.17 0.48 -0.75 4.13 3.12 1wo7A13 VAL 2 HB -0.02 0.08 -0.04 -0.04 2.12 2.10 1wo7A13 VAL 2 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.74 1wo7A13 VAL 2 HG23 -0.06 0.03 -0.01 -0.04 0.95 0.87 1wo7A13 SER 3 H -0.00 0.01 -0.06 -0.55 8.46 7.86 1wo7A13 SER 3 HA -0.06 0.12 0.36 -0.75 4.49 4.16 1wo7A13 SER 3 HB2 -0.04 -0.06 0.04 -0.04 3.95 3.86 1wo7A13 SER 3 HB3 -0.04 0.09 -0.02 -0.04 3.93 3.92 1wo7A13 THR 4 H -0.03 -0.05 -0.41 -0.55 8.28 7.24 1wo7A13 THR 4 HA -0.02 0.04 0.32 -0.75 4.39 3.98 1wo7A13 THR 4 HB 0.03 -0.02 0.03 -0.04 4.32 4.32 1wo7A13 THR 4 HG23 -0.01 -0.05 -0.02 -0.04 1.22 1.11 1wo7A13 CYS 5 H -0.25 0.07 -0.83 -0.55 8.50 6.94 1wo7A13 CYS 5 HA -0.26 -0.07 0.33 -0.75 4.58 3.83 1wo7A13 CYS 5 HB2 -0.71 -0.05 0.15 -0.04 2.97 2.32 1wo7A13 CYS 5 HB3 -0.21 0.10 -0.01 -0.04 2.97 2.81 1wo7A13 TYR 6 H -0.69 -0.07 0.20 -0.55 8.29 7.19 1wo7A13 TYR 6 HA 0.01 0.25 0.91 -0.75 4.56 4.96 1wo7A13 TYR 6 HB2 0.02 -0.04 0.01 -0.04 3.06 3.01 1wo7A13 TYR 6 HB3 0.01 0.08 -0.00 -0.04 2.98 3.03 1wo7A13 TYR 6 HD2 0.03 0.09 -0.08 -0.04 7.15 7.15 1wo7A13 TYR 6 HE2 0.04 0.00 0.02 -0.04 6.85 6.87 1wo7A13 LEU 7 H -0.38 -0.10 0.17 -0.55 8.37 7.51 1wo7A13 LEU 7 HA 0.17 0.09 0.55 -0.75 4.35 4.41 1wo7A13 LEU 7 HB2 0.09 0.03 0.05 -0.04 1.64 1.78 1wo7A13 LEU 7 HB3 0.21 -0.05 0.12 -0.04 1.64 1.88 1wo7A13 LEU 7 HG -0.16 -0.16 0.15 -0.04 1.64 1.43 1wo7A13 LEU 7 HD13 0.13 0.00 -0.14 -0.04 0.93 0.88 1wo7A13 LEU 7 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 1wo7A13 PRO 8 HA 0.03 0.10 0.29 -0.51 4.44 4.36 1wo7A13 PRO 8 HB2 0.02 0.03 0.03 -0.04 2.28 2.32 1wo7A13 PRO 8 HB3 0.02 -0.01 0.17 -0.04 2.02 2.16 1wo7A13 PRO 8 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1wo7A13 PRO 8 HG3 0.04 0.08 0.11 -0.04 2.03 2.21 1wo7A13 PRO 8 HD2 0.06 0.07 0.15 -0.04 3.68 3.92 1wo7A13 PRO 8 HD3 0.08 0.19 0.26 -0.04 3.65 4.14 1wo7A13 LYS 9 H 0.01 0.11 0.13 -0.55 8.42 8.13 1wo7A13 LYS 9 HA 0.01 -0.02 0.32 -0.75 4.32 3.87 1wo7A13 LYS 9 HB2 -0.06 0.20 -0.31 -0.04 1.87 1.65 1wo7A13 LYS 9 HB3 -0.12 -0.01 0.23 -0.04 1.79 1.85 1wo7A13 LYS 9 HG2 -0.08 0.02 -0.04 -0.04 1.46 1.32 1wo7A13 LYS 9 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.41 1wo7A13 LYS 9 HD2 -0.01 -0.05 0.05 -0.04 1.69 1.65 1wo7A13 LYS 9 HD3 -0.01 0.01 -0.21 -0.04 1.68 1.43 1wo7A13 LYS 9 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1wo7A13 LYS 9 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 1wo7A13 CYS 10 H 0.04 0.13 -0.28 -0.55 8.50 7.85 1wo7A13 CYS 10 HA 0.11 0.05 0.60 -0.75 4.58 4.58 1wo7A13 CYS 10 HB2 0.07 0.34 -0.18 -0.04 2.97 3.16 1wo7A13 CYS 10 HB3 0.01 -0.06 -0.02 -0.04 2.97 2.86 1wo7A13 ALA 11 H 0.02 0.15 0.08 -0.55 8.40 8.10 1wo7A13 ALA 11 HA -0.01 -0.17 0.28 -0.75 4.34 3.69 1wo7A13 ALA 11 HB3 -0.02 0.09 -0.13 -0.04 1.41 1.31 1wo7A13 ALA 12 H 0.02 0.04 -0.20 -0.55 8.40 7.72 1wo7A13 ALA 12 HA 0.01 0.23 0.47 -0.75 4.34 4.30 1wo7A13 ALA 12 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1wo7A13 ALA 13 H 0.01 -0.14 -0.10 -0.55 8.40 7.63 1wo7A13 ALA 13 HA 0.01 0.28 0.59 -0.75 4.34 4.46 1wo7A13 ALA 13 HB3 0.01 0.03 0.02 -0.04 1.41 1.42 1wo7A13 ALA 14 H 0.00 0.15 -0.21 -0.55 8.40 7.80 1wo7A13 ALA 14 HA 0.00 0.03 0.24 -0.75 4.34 3.85 1wo7A13 ALA 14 HB3 0.01 0.04 -0.01 -0.04 1.41 1.41 1wo7A13 ASN 15 H 0.01 -0.11 -0.31 -0.55 8.53 7.57 1wo7A13 ASN 15 HA 0.00 0.22 0.77 -0.75 4.76 5.00 1wo7A13 ASN 15 HB2 0.01 0.14 -0.05 -0.04 2.88 2.94 1wo7A13 ASN 15 HB3 0.01 -0.06 0.08 -0.04 2.79 2.77 1wo7A13 ASN 15 HD21 0.01 0.06 -0.01 -0.04 7.03 7.05 1wo7A13 ASN 15 HD22 -0.00 0.08 -0.00 -0.04 7.74 7.77 1wo7A13 VAL 16 H -0.01 0.30 0.21 -0.55 8.24 8.19 1wo7A13 VAL 16 HA 0.01 0.04 0.51 -0.75 4.13 3.93 1wo7A13 VAL 16 HB -0.06 0.05 0.16 -0.04 2.12 2.22 1wo7A13 VAL 16 HG13 -0.07 0.03 0.09 -0.04 0.97 0.97 1wo7A13 VAL 16 HG23 -0.19 0.01 0.02 -0.04 0.95 0.74 1wo7A13 ALA 17 H -0.03 0.11 0.02 -0.55 8.40 7.94 1wo7A13 ALA 17 HA -0.08 0.15 0.39 -0.75 4.34 4.05 1wo7A13 ALA 17 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 1wo7A13 ALA 18 H -0.01 0.00 -0.31 -0.55 8.40 7.53 1wo7A13 ALA 18 HA -0.00 0.12 0.33 -0.75 4.34 4.04 1wo7A13 ALA 18 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 1wo7A13 HIS 19 H -0.00 0.12 -0.86 -0.55 8.41 7.13 1wo7A13 HIS 19 HA -0.25 0.17 0.74 -0.75 4.63 4.54 1wo7A13 HIS 19 HB2 -0.10 -0.13 0.14 -0.04 3.26 3.13 1wo7A13 HIS 19 HB3 -0.13 0.09 0.25 -0.04 3.20 3.37 1wo7A13 HIS 19 HD2 -0.16 -0.12 -0.27 -0.04 6.97 6.38 1wo7A13 HIS 19 HE1 -0.21 -0.06 -0.06 -0.04 7.75 7.38 1wo7A13 ILE 20 H -0.31 0.46 0.18 -0.55 8.25 8.02 1wo7A13 ILE 20 HA -0.92 0.19 0.42 -0.75 4.18 3.11 1wo7A13 ILE 20 HB -0.40 -0.03 0.10 -0.04 1.89 1.51 1wo7A13 ILE 20 HG12 -0.44 -0.04 -0.05 -0.04 1.49 0.92 1wo7A13 ILE 20 HG13 -1.11 0.24 0.17 -0.04 1.21 0.48 1wo7A13 ILE 20 HG23 -0.20 -0.02 -0.01 -0.04 0.93 0.66 1wo7A13 ILE 20 HD13 -0.27 -0.03 0.00 -0.04 0.88 0.54 1wo7A13 THR 21 H -0.28 0.24 -0.60 -0.55 8.28 7.10 1wo7A13 THR 21 HA -0.05 -0.03 0.32 -0.75 4.39 3.88 1wo7A13 THR 21 HB -0.05 0.09 0.05 -0.04 4.32 4.36 1wo7A13 THR 21 HG23 -0.01 -0.05 -0.08 -0.04 1.22 1.03 1wo7A13 HIS 22 H -0.50 0.21 -0.23 -0.55 8.41 7.34 1wo7A13 HIS 22 HA 0.04 0.16 0.88 -0.75 4.63 4.96 1wo7A13 HIS 22 HB2 0.00 -0.05 0.04 -0.04 3.26 3.22 1wo7A13 HIS 22 HB3 -0.01 -0.05 -0.02 -0.04 3.20 3.08 1wo7A13 HIS 22 HD2 -0.03 -0.08 -0.25 -0.04 6.97 6.57 1wo7A13 HIS 22 HE1 0.01 0.14 0.25 -0.04 7.75 8.10 1wo7A13 CYS 23 H -0.84 0.35 0.13 -0.55 8.50 7.60 1wo7A13 CYS 23 HA -0.04 0.01 0.55 -0.75 4.58 4.35 1wo7A13 CYS 23 HB2 -0.94 0.11 -0.03 -0.04 2.97 2.07 1wo7A13 CYS 23 HB3 -0.36 -0.03 -0.05 -0.04 2.97 2.49 1wo7A13 TYR 24 H 0.03 0.23 0.24 -0.55 8.29 8.24 1wo7A13 TYR 24 HA -0.07 0.10 0.49 -0.75 4.56 4.31 1wo7A13 TYR 24 HB2 -0.03 0.10 -0.20 -0.04 3.06 2.89 1wo7A13 TYR 24 HB3 -0.02 -0.20 0.07 -0.04 2.98 2.79 1wo7A13 TYR 24 HD2 -0.05 -0.07 -0.15 -0.04 7.15 6.83 1wo7A13 TYR 24 HE2 -0.06 -0.02 -0.01 -0.04 6.85 6.72 1wo7A13 LYS 25 H 0.25 0.13 0.05 -0.55 8.42 8.30 1wo7A13 LYS 25 HA 0.10 0.25 0.71 -0.75 4.32 4.62 1wo7A13 LYS 25 HB2 0.07 0.02 0.06 -0.04 1.87 1.98 1wo7A13 LYS 25 HB3 0.09 0.02 -0.03 -0.04 1.79 1.83 1wo7A13 LYS 25 HG2 0.12 -0.02 0.10 -0.04 1.46 1.61 1wo7A13 LYS 25 HG3 0.05 0.01 0.05 -0.04 1.46 1.54 1wo7A13 LYS 25 HD2 0.05 -0.00 0.02 -0.04 1.69 1.72 1wo7A13 LYS 25 HD3 0.06 0.01 0.01 -0.04 1.68 1.71 1wo7A13 LYS 25 HE2 0.06 0.00 -0.00 -0.04 2.99 3.01 1wo7A13 LYS 25 HE3 0.09 -0.00 -0.01 -0.04 2.99 3.03