============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 6 1.000 -5.770 1.720 -7.256 -99.200 -91.000 HIS 19 0.900 0.149 0.196 0.130 -99.200 -91.000 HIS 22 0.900 3.418 -0.038 -5.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo5A11 ARG 1 HA 0.01 -0.08 0.21 -0.75 4.34 3.73 1wo5A11 ARG 1 HB2 0.01 0.02 0.03 -0.04 1.90 1.92 1wo5A11 ARG 1 HB3 0.00 -0.03 -0.07 -0.04 1.80 1.66 1wo5A11 ARG 1 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 1wo5A11 ARG 1 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 1wo5A11 ARG 1 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 1wo5A11 ARG 1 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1wo5A11 VAL 2 H -0.00 0.14 0.03 -0.55 8.24 7.86 1wo5A11 VAL 2 HA -0.06 0.17 0.78 -0.75 4.13 4.27 1wo5A11 VAL 2 HB 0.02 -0.09 0.10 -0.04 2.12 2.10 1wo5A11 VAL 2 HG13 -0.02 0.00 0.04 -0.04 0.97 0.95 1wo5A11 VAL 2 HG23 -0.14 0.01 0.12 -0.04 0.95 0.91 1wo5A11 ILE 3 H -0.03 0.37 -0.54 -0.55 8.25 7.51 1wo5A11 ILE 3 HA -0.05 0.23 0.82 -0.75 4.18 4.42 1wo5A11 ILE 3 HB -0.02 -0.02 -0.14 -0.04 1.89 1.67 1wo5A11 ILE 3 HG12 -0.00 0.01 0.12 -0.04 1.49 1.57 1wo5A11 ILE 3 HG13 -0.01 0.04 0.11 -0.04 1.21 1.30 1wo5A11 ILE 3 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 1wo5A11 ILE 3 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 1wo5A11 ALA 4 H -0.08 -0.01 -0.00 -0.55 8.40 7.77 1wo5A11 ALA 4 HA 0.02 0.24 0.92 -0.75 4.34 4.77 1wo5A11 ALA 4 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 1wo5A11 CYS 5 H -0.15 -0.10 0.04 -0.55 8.50 7.74 1wo5A11 CYS 5 HA 0.15 0.11 0.37 -0.75 4.58 4.45 1wo5A11 CYS 5 HB2 -0.55 0.07 0.06 -0.04 2.97 2.51 1wo5A11 CYS 5 HB3 -0.20 -0.04 0.00 -0.04 2.97 2.69 1wo5A11 PHE 6 H -0.05 0.14 0.10 -0.55 8.34 7.98 1wo5A11 PHE 6 HA -0.00 0.27 0.83 -0.75 4.62 4.97 1wo5A11 PHE 6 HB2 0.01 -0.00 0.19 -0.04 3.15 3.31 1wo5A11 PHE 6 HB3 0.01 0.10 0.01 -0.04 3.06 3.15 1wo5A11 PHE 6 HD2 0.03 0.00 0.08 -0.04 7.28 7.34 1wo5A11 PHE 6 HE2 0.03 0.02 0.01 -0.04 7.38 7.39 1wo5A11 PHE 6 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 1wo5A11 LEU 7 H -0.15 0.13 -0.23 -0.55 8.37 7.58 1wo5A11 LEU 7 HA -0.13 0.27 0.93 -0.75 4.35 4.67 1wo5A11 LEU 7 HB2 -0.21 -0.03 0.05 -0.04 1.64 1.41 1wo5A11 LEU 7 HB3 -0.14 -0.14 -0.02 -0.04 1.64 1.31 1wo5A11 LEU 7 HG -0.76 0.09 -0.30 -0.04 1.64 0.62 1wo5A11 LEU 7 HD13 -0.21 0.03 -0.04 -0.04 0.93 0.67 1wo5A11 LEU 7 HD23 -0.11 0.00 0.06 -0.04 0.89 0.80 1wo5A11 LYS 8 H -0.05 0.23 0.13 -0.55 8.42 8.18 1wo5A11 LYS 8 HA -0.04 0.14 0.47 -0.75 4.32 4.14 1wo5A11 LYS 8 HB2 -0.03 -0.05 0.14 -0.04 1.87 1.89 1wo5A11 LYS 8 HB3 -0.02 0.10 0.02 -0.04 1.79 1.85 1wo5A11 LYS 8 HG2 -0.01 0.07 0.01 -0.04 1.46 1.49 1wo5A11 LYS 8 HG3 -0.01 -0.07 0.05 -0.04 1.46 1.39 1wo5A11 LYS 8 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.66 1wo5A11 LYS 8 HD3 -0.00 0.05 0.02 -0.04 1.68 1.70 1wo5A11 LYS 8 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1wo5A11 LYS 8 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 1wo5A11 VAL 9 H -0.05 0.09 0.01 -0.55 8.24 7.75 1wo5A11 VAL 9 HA -0.04 0.18 0.24 -0.75 4.13 3.75 1wo5A11 VAL 9 HB -0.04 0.01 0.07 -0.04 2.12 2.11 1wo5A11 VAL 9 HG13 -0.07 0.00 -0.09 -0.04 0.97 0.77 1wo5A11 VAL 9 HG23 -0.06 0.03 -0.03 -0.04 0.95 0.85 1wo5A11 CYS 10 H -0.08 -0.15 -0.71 -0.55 8.50 7.01 1wo5A11 CYS 10 HA -0.09 0.21 0.54 -0.75 4.58 4.48 1wo5A11 CYS 10 HB2 -0.09 -0.05 -0.03 -0.04 2.97 2.76 1wo5A11 CYS 10 HB3 -0.06 -0.11 0.03 -0.04 2.97 2.79 1wo5A11 ALA 11 H -0.10 0.30 -0.01 -0.55 8.40 8.04 1wo5A11 ALA 11 HA -0.20 0.02 0.45 -0.75 4.34 3.86 1wo5A11 ALA 11 HB3 -0.09 -0.07 0.02 -0.04 1.41 1.22 1wo5A11 ALA 12 H -0.06 0.31 0.01 -0.55 8.40 8.12 1wo5A11 ALA 12 HA -0.03 0.06 0.59 -0.75 4.34 4.20 1wo5A11 ALA 12 HB3 -0.03 -0.04 0.15 -0.04 1.41 1.45 1wo5A11 ALA 13 H -0.04 0.35 -1.02 -0.55 8.40 7.14 1wo5A11 ALA 13 HA -0.03 0.15 0.66 -0.75 4.34 4.36 1wo5A11 ALA 13 HB3 -0.03 0.01 0.06 -0.04 1.41 1.40 1wo5A11 ALA 14 H -0.02 0.18 -0.20 -0.55 8.40 7.81 1wo5A11 ALA 14 HA -0.01 0.01 0.28 -0.75 4.34 3.86 1wo5A11 ALA 14 HB3 -0.01 0.06 -0.00 -0.04 1.41 1.41 1wo5A11 ASN 15 H -0.01 0.16 -0.40 -0.55 8.53 7.74 1wo5A11 ASN 15 HA 0.01 0.08 0.69 -0.75 4.76 4.78 1wo5A11 ASN 15 HB2 -0.00 0.29 -0.29 -0.04 2.88 2.84 1wo5A11 ASN 15 HB3 0.01 -0.09 0.05 -0.04 2.79 2.72 1wo5A11 ASN 15 HD21 0.00 0.27 0.26 -0.04 7.03 7.52 1wo5A11 ASN 15 HD22 0.00 -0.02 0.08 -0.04 7.74 7.76 1wo5A11 VAL 16 H 0.02 0.22 0.11 -0.55 8.24 8.05 1wo5A11 VAL 16 HA 0.09 0.14 0.51 -0.75 4.13 4.11 1wo5A11 VAL 16 HB 0.04 -0.00 0.10 -0.04 2.12 2.21 1wo5A11 VAL 16 HG13 0.08 0.03 -0.10 -0.04 0.97 0.95 1wo5A11 VAL 16 HG23 0.02 -0.02 0.05 -0.04 0.95 0.96 1wo5A11 ALA 17 H 0.03 0.10 -0.02 -0.55 8.40 7.97 1wo5A11 ALA 17 HA 0.02 0.11 0.38 -0.75 4.34 4.10 1wo5A11 ALA 17 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1wo5A11 ALA 18 H 0.02 0.03 -0.32 -0.55 8.40 7.59 1wo5A11 ALA 18 HA 0.00 0.06 0.31 -0.75 4.34 3.96 1wo5A11 ALA 18 HB3 -0.00 0.05 0.03 -0.04 1.41 1.44 1wo5A11 HIS 19 H 0.11 0.22 -0.45 -0.55 8.41 7.75 1wo5A11 HIS 19 HA -0.00 0.07 0.47 -0.75 4.63 4.41 1wo5A11 HIS 19 HB2 -0.01 0.09 0.02 -0.04 3.26 3.32 1wo5A11 HIS 19 HB3 0.01 0.07 0.23 -0.04 3.20 3.46 1wo5A11 HIS 19 HD2 0.08 -0.06 -0.11 -0.04 6.97 6.83 1wo5A11 HIS 19 HE1 0.04 0.05 -0.02 -0.04 7.75 7.77 1wo5A11 MET 20 H 0.03 0.68 0.13 -0.55 8.47 8.77 1wo5A11 MET 20 HA -0.35 0.25 0.36 -0.75 4.52 4.03 1wo5A11 MET 20 HB2 0.03 0.03 0.11 -0.04 2.15 2.28 1wo5A11 MET 20 HB3 -0.01 -0.02 0.06 -0.04 2.03 2.01 1wo5A11 MET 20 HG2 -0.01 -0.05 -0.07 -0.04 2.63 2.46 1wo5A11 MET 20 HG3 -0.05 0.00 -0.06 -0.04 2.56 2.41 1wo5A11 MET 20 HE3 0.04 -0.01 -0.04 -0.04 2.10 2.04 1wo5A11 THR 21 H -0.02 0.58 -0.32 -0.55 8.28 7.97 1wo5A11 THR 21 HA -0.02 -0.02 0.32 -0.75 4.39 3.92 1wo5A11 THR 21 HB 0.00 -0.01 0.06 -0.04 4.32 4.34 1wo5A11 THR 21 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.15 1wo5A11 HIS 22 H 0.03 0.49 -0.61 -0.55 8.41 7.77 1wo5A11 HIS 22 HA -0.05 0.12 0.89 -0.75 4.63 4.84 1wo5A11 HIS 22 HB2 -0.03 -0.07 0.07 -0.04 3.26 3.20 1wo5A11 HIS 22 HB3 -0.04 0.17 0.09 -0.04 3.20 3.38 1wo5A11 HIS 22 HD2 -0.05 0.13 -0.29 -0.04 6.97 6.71 1wo5A11 HIS 22 HE1 -0.03 -0.05 0.00 -0.04 7.75 7.62 1wo5A11 CYS 23 H -0.16 0.34 -0.23 -0.55 8.50 7.91 1wo5A11 CYS 23 HA -0.20 0.07 0.79 -0.75 4.58 4.49 1wo5A11 CYS 23 HB2 -0.83 0.09 -0.21 -0.04 2.97 1.98 1wo5A11 CYS 23 HB3 -0.30 -0.04 0.06 -0.04 2.97 2.65 1wo5A11 ALA 24 H -0.10 0.07 -0.03 -0.55 8.40 7.80 1wo5A11 ALA 24 HA -0.05 0.11 0.44 -0.75 4.34 4.09 1wo5A11 ALA 24 HB3 -0.03 0.01 0.06 -0.04 1.41 1.40 1wo5A11 LYS 25 H -0.01 0.18 0.06 -0.55 8.42 8.10 1wo5A11 LYS 25 HA 0.02 0.25 0.67 -0.75 4.32 4.50 1wo5A11 LYS 25 HB2 0.02 0.05 -0.14 -0.04 1.87 1.76 1wo5A11 LYS 25 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 1wo5A11 LYS 25 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 1wo5A11 LYS 25 HG3 0.03 0.01 -0.01 -0.04 1.46 1.46 1wo5A11 LYS 25 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1wo5A11 LYS 25 HD3 0.02 -0.00 0.03 -0.04 1.68 1.68 1wo5A11 LYS 25 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 1wo5A11 LYS 25 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97