============================================================================= 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 -2.762 1.925 8.252 -99.200 -91.000 TYR 6 0.840 -4.728 3.650 -4.512 -99.200 -91.000 HIS 19 0.900 -1.187 -0.157 0.516 -99.200 -91.000 HIS 22 0.900 2.517 -1.761 -4.684 -99.200 -91.000 TYR 24 0.840 4.911 5.953 -1.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A16 PHE 1 HA 0.12 -0.01 0.16 -0.75 4.62 4.14 1wo7A16 PHE 1 HB2 -0.04 -0.04 -0.04 -0.04 3.15 2.99 1wo7A16 PHE 1 HB3 -0.02 -0.12 0.09 -0.04 3.06 2.97 1wo7A16 PHE 1 HD2 0.01 -0.03 0.02 -0.04 7.28 7.24 1wo7A16 PHE 1 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 1wo7A16 PHE 1 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1wo7A16 VAL 2 H 0.08 0.09 0.10 -0.55 8.24 7.96 1wo7A16 VAL 2 HA -1.07 0.12 0.36 -0.75 4.13 2.78 1wo7A16 VAL 2 HB 0.02 0.01 0.12 -0.04 2.12 2.23 1wo7A16 VAL 2 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.69 1wo7A16 VAL 2 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.78 1wo7A16 SER 3 H -0.02 0.02 -0.29 -0.55 8.46 7.62 1wo7A16 SER 3 HA -0.05 0.09 0.37 -0.75 4.49 4.15 1wo7A16 SER 3 HB2 -0.02 -0.09 0.04 -0.04 3.95 3.84 1wo7A16 SER 3 HB3 0.02 0.07 -0.10 -0.04 3.93 3.89 1wo7A16 THR 4 H -0.02 0.18 -0.54 -0.55 8.28 7.34 1wo7A16 THR 4 HA 0.01 0.18 0.77 -0.75 4.39 4.60 1wo7A16 THR 4 HB 0.04 0.13 0.04 -0.04 4.32 4.49 1wo7A16 THR 4 HG23 0.05 -0.01 0.05 -0.04 1.22 1.27 1wo7A16 CYS 5 H -0.16 0.22 -0.56 -0.55 8.50 7.45 1wo7A16 CYS 5 HA -0.04 0.01 0.36 -0.75 4.58 4.15 1wo7A16 CYS 5 HB2 -0.58 -0.10 0.10 -0.04 2.97 2.35 1wo7A16 CYS 5 HB3 -0.16 0.07 -0.05 -0.04 2.97 2.79 1wo7A16 TYR 6 H -0.38 -0.02 0.13 -0.55 8.29 7.47 1wo7A16 TYR 6 HA 0.01 0.24 0.86 -0.75 4.56 4.92 1wo7A16 TYR 6 HB2 0.02 -0.01 -0.01 -0.04 3.06 3.02 1wo7A16 TYR 6 HB3 0.02 0.08 -0.01 -0.04 2.98 3.03 1wo7A16 TYR 6 HD2 0.04 0.08 -0.03 -0.04 7.15 7.20 1wo7A16 TYR 6 HE2 0.04 0.03 -0.04 -0.04 6.85 6.84 1wo7A16 LEU 7 H -0.96 -0.05 0.13 -0.55 8.37 6.94 1wo7A16 LEU 7 HA 0.03 0.13 0.58 -0.75 4.35 4.33 1wo7A16 LEU 7 HB2 -0.02 0.07 0.02 -0.04 1.64 1.67 1wo7A16 LEU 7 HB3 -0.02 -0.04 0.09 -0.04 1.64 1.63 1wo7A16 LEU 7 HG -0.49 -0.15 0.17 -0.04 1.64 1.13 1wo7A16 LEU 7 HD13 0.08 0.02 -0.07 -0.04 0.93 0.92 1wo7A16 LEU 7 HD23 -0.21 -0.01 0.03 -0.04 0.89 0.65 1wo7A16 PRO 8 HA -0.01 0.08 0.26 -0.51 4.44 4.27 1wo7A16 PRO 8 HB2 -0.00 0.02 0.03 -0.04 2.28 2.29 1wo7A16 PRO 8 HB3 -0.00 -0.00 0.16 -0.04 2.02 2.14 1wo7A16 PRO 8 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1wo7A16 PRO 8 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1wo7A16 PRO 8 HD2 0.02 0.05 0.16 -0.04 3.68 3.86 1wo7A16 PRO 8 HD3 0.03 0.29 0.32 -0.04 3.65 4.25 1wo7A16 LYS 9 H -0.01 0.12 0.14 -0.55 8.42 8.12 1wo7A16 LYS 9 HA -0.01 0.01 0.31 -0.75 4.32 3.87 1wo7A16 LYS 9 HB2 -0.03 -0.07 -0.27 -0.04 1.87 1.45 1wo7A16 LYS 9 HB3 -0.07 0.14 0.13 -0.04 1.79 1.96 1wo7A16 LYS 9 HG2 -0.07 -0.01 0.10 -0.04 1.46 1.44 1wo7A16 LYS 9 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.44 1wo7A16 LYS 9 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.57 1wo7A16 LYS 9 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.58 1wo7A16 LYS 9 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1wo7A16 LYS 9 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1wo7A16 CYS 10 H 0.01 0.05 -0.25 -0.55 8.50 7.76 1wo7A16 CYS 10 HA 0.11 0.17 0.82 -0.75 4.58 4.92 1wo7A16 CYS 10 HB2 0.06 0.34 -0.14 -0.04 2.97 3.19 1wo7A16 CYS 10 HB3 0.02 -0.02 -0.09 -0.04 2.97 2.83 1wo7A16 ALA 11 H 0.06 0.12 0.02 -0.55 8.40 8.06 1wo7A16 ALA 11 HA 0.02 -0.17 0.37 -0.75 4.34 3.80 1wo7A16 ALA 11 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 1wo7A16 ALA 12 H 0.02 -0.07 0.12 -0.55 8.40 7.93 1wo7A16 ALA 12 HA 0.01 0.33 0.86 -0.75 4.34 4.79 1wo7A16 ALA 12 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 1wo7A16 ALA 13 H 0.01 -0.17 0.12 -0.55 8.40 7.82 1wo7A16 ALA 13 HA 0.00 0.31 0.73 -0.75 4.34 4.63 1wo7A16 ALA 13 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 1wo7A16 ALA 14 H -0.00 0.12 -0.12 -0.55 8.40 7.86 1wo7A16 ALA 14 HA -0.01 0.05 0.23 -0.75 4.34 3.86 1wo7A16 ALA 14 HB3 -0.01 0.07 0.01 -0.04 1.41 1.45 1wo7A16 ASN 15 H 0.01 -0.13 -0.25 -0.55 8.53 7.61 1wo7A16 ASN 15 HA 0.01 0.25 0.85 -0.75 4.76 5.12 1wo7A16 ASN 15 HB2 0.02 -0.07 0.07 -0.04 2.88 2.85 1wo7A16 ASN 15 HB3 0.02 -0.21 0.00 -0.04 2.79 2.57 1wo7A16 ASN 15 HD21 0.01 -0.10 0.02 -0.04 7.03 6.92 1wo7A16 ASN 15 HD22 0.01 0.10 0.01 -0.04 7.74 7.82 1wo7A16 VAL 16 H 0.03 0.30 0.20 -0.55 8.24 8.22 1wo7A16 VAL 16 HA 0.10 0.01 0.52 -0.75 4.13 4.01 1wo7A16 VAL 16 HB 0.07 0.08 0.15 -0.04 2.12 2.38 1wo7A16 VAL 16 HG13 0.05 0.00 0.08 -0.04 0.97 1.06 1wo7A16 VAL 16 HG23 0.29 0.00 0.06 -0.04 0.95 1.26 1wo7A16 ALA 17 H 0.03 0.11 -0.02 -0.55 8.40 7.98 1wo7A16 ALA 17 HA -0.01 0.15 0.40 -0.75 4.34 4.12 1wo7A16 ALA 17 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1wo7A16 ALA 18 H 0.02 0.02 -0.32 -0.55 8.40 7.57 1wo7A16 ALA 18 HA 0.03 0.13 0.34 -0.75 4.34 4.08 1wo7A16 ALA 18 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 1wo7A16 HIS 19 H 0.04 0.16 -0.82 -0.55 8.41 7.26 1wo7A16 HIS 19 HA -0.22 0.13 0.73 -0.75 4.63 4.51 1wo7A16 HIS 19 HB2 -0.07 -0.09 0.12 -0.04 3.26 3.18 1wo7A16 HIS 19 HB3 -0.07 0.12 0.28 -0.04 3.20 3.48 1wo7A16 HIS 19 HD2 -0.05 -0.12 -0.14 -0.04 6.97 6.62 1wo7A16 HIS 19 HE1 -0.19 -0.08 -0.11 -0.04 7.75 7.32 1wo7A16 ILE 20 H -0.24 0.40 0.19 -0.55 8.25 8.05 1wo7A16 ILE 20 HA -0.88 0.19 0.41 -0.75 4.18 3.14 1wo7A16 ILE 20 HB -0.29 -0.06 0.11 -0.04 1.89 1.61 1wo7A16 ILE 20 HG12 -0.41 -0.02 -0.07 -0.04 1.49 0.95 1wo7A16 ILE 20 HG13 -0.84 0.24 0.17 -0.04 1.21 0.74 1wo7A16 ILE 20 HG23 -0.12 0.01 -0.02 -0.04 0.93 0.76 1wo7A16 ILE 20 HD13 -0.11 -0.02 0.01 -0.04 0.88 0.72 1wo7A16 THR 21 H -0.26 0.31 -0.50 -0.55 8.28 7.29 1wo7A16 THR 21 HA -0.09 -0.02 0.32 -0.75 4.39 3.85 1wo7A16 THR 21 HB -0.03 0.05 0.04 -0.04 4.32 4.33 1wo7A16 THR 21 HG23 0.02 -0.07 -0.11 -0.04 1.22 1.02 1wo7A16 HIS 22 H -0.49 0.20 -0.22 -0.55 8.41 7.36 1wo7A16 HIS 22 HA 0.01 0.16 0.87 -0.75 4.63 4.92 1wo7A16 HIS 22 HB2 -0.01 -0.04 0.06 -0.04 3.26 3.22 1wo7A16 HIS 22 HB3 -0.02 -0.04 -0.01 -0.04 3.20 3.09 1wo7A16 HIS 22 HD2 -0.07 -0.09 -0.22 -0.04 6.97 6.54 1wo7A16 HIS 22 HE1 -0.01 -0.07 0.19 -0.04 7.75 7.81 1wo7A16 CYS 23 H -0.89 0.39 0.10 -0.55 8.50 7.55 1wo7A16 CYS 23 HA -0.10 -0.03 0.60 -0.75 4.58 4.29 1wo7A16 CYS 23 HB2 -1.01 0.10 -0.11 -0.04 2.97 1.91 1wo7A16 CYS 23 HB3 -0.37 -0.04 -0.09 -0.04 2.97 2.43 1wo7A16 TYR 24 H 0.12 -0.04 0.15 -0.55 8.29 7.96 1wo7A16 TYR 24 HA -0.04 0.15 0.61 -0.75 4.56 4.53 1wo7A16 TYR 24 HB2 0.00 -0.02 -0.08 -0.04 3.06 2.91 1wo7A16 TYR 24 HB3 -0.01 -0.04 -0.07 -0.04 2.98 2.83 1wo7A16 TYR 24 HD2 -0.03 -0.05 -0.11 -0.04 7.15 6.92 1wo7A16 TYR 24 HE2 -0.04 -0.03 -0.02 -0.04 6.85 6.73 1wo7A16 LYS 25 H 0.21 0.07 0.11 -0.55 8.42 8.26 1wo7A16 LYS 25 HA 0.05 0.12 0.26 -0.75 4.32 3.99 1wo7A16 LYS 25 HB2 0.01 -0.00 0.09 -0.04 1.87 1.92 1wo7A16 LYS 25 HB3 0.06 0.27 -0.04 -0.04 1.79 2.04 1wo7A16 LYS 25 HG2 0.08 -0.06 -0.17 -0.04 1.46 1.27 1wo7A16 LYS 25 HG3 0.03 0.00 -0.00 -0.04 1.46 1.45 1wo7A16 LYS 25 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1wo7A16 LYS 25 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1wo7A16 LYS 25 HE2 -0.01 -0.03 -0.13 -0.04 2.99 2.79 1wo7A16 LYS 25 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85