============================================================================= 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 -5.713 1.887 -6.720 -99.200 -91.000 HIS 19 0.900 0.107 0.125 0.289 -99.200 -91.000 HIS 22 0.900 3.321 -0.299 -5.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo5A14 ARG 1 HA 0.01 -0.07 0.19 -0.75 4.34 3.72 1wo5A14 ARG 1 HB2 0.01 0.03 0.06 -0.04 1.90 1.96 1wo5A14 ARG 1 HB3 0.02 -0.01 0.10 -0.04 1.80 1.87 1wo5A14 ARG 1 HG2 0.01 0.04 -0.04 -0.04 1.67 1.63 1wo5A14 ARG 1 HG3 0.00 -0.04 -0.11 -0.04 1.67 1.48 1wo5A14 ARG 1 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1wo5A14 ARG 1 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1wo5A14 VAL 2 H -0.00 0.15 0.00 -0.55 8.24 7.84 1wo5A14 VAL 2 HA -0.01 0.17 0.66 -0.75 4.13 4.20 1wo5A14 VAL 2 HB 0.02 -0.08 0.09 -0.04 2.12 2.10 1wo5A14 VAL 2 HG13 -0.03 0.01 -0.03 -0.04 0.97 0.87 1wo5A14 VAL 2 HG23 -0.18 0.00 0.12 -0.04 0.95 0.85 1wo5A14 ILE 3 H -0.01 0.45 -0.60 -0.55 8.25 7.54 1wo5A14 ILE 3 HA -0.05 0.21 0.89 -0.75 4.18 4.48 1wo5A14 ILE 3 HB -0.02 -0.03 -0.10 -0.04 1.89 1.71 1wo5A14 ILE 3 HG12 0.00 0.01 0.14 -0.04 1.49 1.60 1wo5A14 ILE 3 HG13 -0.01 0.02 0.13 -0.04 1.21 1.31 1wo5A14 ILE 3 HG23 0.00 0.02 -0.06 -0.04 0.93 0.86 1wo5A14 ILE 3 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 1wo5A14 ALA 4 H -0.07 0.12 -0.24 -0.55 8.40 7.66 1wo5A14 ALA 4 HA 0.05 0.24 0.87 -0.75 4.34 4.74 1wo5A14 ALA 4 HB3 0.09 0.02 0.10 -0.04 1.41 1.58 1wo5A14 CYS 5 H -0.04 0.15 -0.15 -0.55 8.50 7.90 1wo5A14 CYS 5 HA 0.16 0.27 0.92 -0.75 4.58 5.17 1wo5A14 CYS 5 HB2 -0.49 0.06 -0.12 -0.04 2.97 2.37 1wo5A14 CYS 5 HB3 -0.18 -0.01 0.01 -0.04 2.97 2.75 1wo5A14 PHE 6 H -0.32 0.19 0.08 -0.55 8.34 7.74 1wo5A14 PHE 6 HA 0.00 0.25 0.85 -0.75 4.62 4.98 1wo5A14 PHE 6 HB2 0.01 0.00 0.19 -0.04 3.15 3.32 1wo5A14 PHE 6 HB3 0.01 0.07 -0.06 -0.04 3.06 3.04 1wo5A14 PHE 6 HD2 0.03 -0.01 -0.00 -0.04 7.28 7.26 1wo5A14 PHE 6 HE2 0.03 0.04 0.01 -0.04 7.38 7.42 1wo5A14 PHE 6 HZ 0.01 0.03 0.00 -0.04 7.32 7.33 1wo5A14 LEU 7 H -0.12 0.13 -0.09 -0.55 8.37 7.75 1wo5A14 LEU 7 HA -0.06 0.29 0.95 -0.75 4.35 4.77 1wo5A14 LEU 7 HB2 -0.15 -0.02 0.07 -0.04 1.64 1.50 1wo5A14 LEU 7 HB3 -0.08 -0.14 -0.01 -0.04 1.64 1.37 1wo5A14 LEU 7 HG -0.50 0.06 -0.25 -0.04 1.64 0.91 1wo5A14 LEU 7 HD13 -0.09 0.03 -0.02 -0.04 0.93 0.81 1wo5A14 LEU 7 HD23 -0.05 0.02 0.07 -0.04 0.89 0.90 1wo5A14 LYS 8 H -0.02 0.24 0.14 -0.55 8.42 8.22 1wo5A14 LYS 8 HA -0.02 0.14 0.52 -0.75 4.32 4.21 1wo5A14 LYS 8 HB2 -0.01 -0.05 0.19 -0.04 1.87 1.96 1wo5A14 LYS 8 HB3 -0.01 0.12 -0.01 -0.04 1.79 1.85 1wo5A14 LYS 8 HG2 -0.00 0.07 0.02 -0.04 1.46 1.50 1wo5A14 LYS 8 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.37 1wo5A14 LYS 8 HD2 0.00 0.01 0.04 -0.04 1.69 1.69 1wo5A14 LYS 8 HD3 0.01 0.05 0.01 -0.04 1.68 1.70 1wo5A14 LYS 8 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 1wo5A14 LYS 8 HE3 0.01 -0.07 0.08 -0.04 2.99 2.96 1wo5A14 VAL 9 H -0.03 0.10 0.04 -0.55 8.24 7.80 1wo5A14 VAL 9 HA -0.04 0.18 0.25 -0.75 4.13 3.77 1wo5A14 VAL 9 HB -0.03 0.01 0.08 -0.04 2.12 2.13 1wo5A14 VAL 9 HG13 -0.05 -0.04 -0.08 -0.04 0.97 0.76 1wo5A14 VAL 9 HG23 -0.05 0.03 -0.01 -0.04 0.95 0.88 1wo5A14 CYS 10 H -0.06 -0.17 -0.81 -0.55 8.50 6.91 1wo5A14 CYS 10 HA -0.09 0.23 0.62 -0.75 4.58 4.58 1wo5A14 CYS 10 HB2 -0.07 -0.03 -0.05 -0.04 2.97 2.78 1wo5A14 CYS 10 HB3 -0.04 -0.13 0.03 -0.04 2.97 2.79 1wo5A14 ALA 11 H -0.08 0.19 0.01 -0.55 8.40 7.98 1wo5A14 ALA 11 HA -0.15 0.10 0.52 -0.75 4.34 4.05 1wo5A14 ALA 11 HB3 -0.07 -0.09 0.05 -0.04 1.41 1.26 1wo5A14 ALA 12 H -0.04 0.27 0.10 -0.55 8.40 8.17 1wo5A14 ALA 12 HA -0.03 0.06 0.59 -0.75 4.34 4.21 1wo5A14 ALA 12 HB3 -0.02 -0.05 0.17 -0.04 1.41 1.47 1wo5A14 ALA 13 H -0.04 0.27 -0.99 -0.55 8.40 7.09 1wo5A14 ALA 13 HA -0.03 0.19 0.82 -0.75 4.34 4.57 1wo5A14 ALA 13 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.34 1wo5A14 ALA 14 H -0.03 0.23 -0.01 -0.55 8.40 8.04 1wo5A14 ALA 14 HA -0.02 0.03 0.30 -0.75 4.34 3.90 1wo5A14 ALA 14 HB3 -0.01 0.04 0.02 -0.04 1.41 1.41 1wo5A14 ASN 15 H -0.02 0.19 -0.34 -0.55 8.53 7.81 1wo5A14 ASN 15 HA 0.00 0.13 0.96 -0.75 4.76 5.11 1wo5A14 ASN 15 HB2 -0.01 0.13 -0.04 -0.04 2.88 2.92 1wo5A14 ASN 15 HB3 0.01 -0.22 -0.08 -0.04 2.79 2.46 1wo5A14 ASN 15 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 1wo5A14 ASN 15 HD22 -0.02 0.19 -0.08 -0.04 7.74 7.79 1wo5A14 VAL 16 H 0.02 0.20 0.13 -0.55 8.24 8.03 1wo5A14 VAL 16 HA 0.07 0.20 0.68 -0.75 4.13 4.33 1wo5A14 VAL 16 HB 0.03 -0.09 0.18 -0.04 2.12 2.20 1wo5A14 VAL 16 HG13 0.05 0.01 -0.11 -0.04 0.97 0.89 1wo5A14 VAL 16 HG23 0.01 0.00 -0.02 -0.04 0.95 0.91 1wo5A14 ALA 17 H 0.03 0.15 0.13 -0.55 8.40 8.16 1wo5A14 ALA 17 HA 0.03 0.11 0.39 -0.75 4.34 4.12 1wo5A14 ALA 17 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1wo5A14 ALA 18 H 0.02 0.03 -0.26 -0.55 8.40 7.65 1wo5A14 ALA 18 HA 0.00 0.09 0.29 -0.75 4.34 3.97 1wo5A14 ALA 18 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 1wo5A14 HIS 19 H 0.11 0.08 -0.79 -0.55 8.41 7.27 1wo5A14 HIS 19 HA -0.00 0.08 0.41 -0.75 4.63 4.36 1wo5A14 HIS 19 HB2 -0.01 0.07 0.02 -0.04 3.26 3.30 1wo5A14 HIS 19 HB3 0.00 0.17 0.22 -0.04 3.20 3.54 1wo5A14 HIS 19 HD2 0.07 -0.07 -0.14 -0.04 6.97 6.78 1wo5A14 HIS 19 HE1 0.04 0.06 -0.15 -0.04 7.75 7.65 1wo5A14 MET 20 H 0.04 0.57 0.05 -0.55 8.47 8.58 1wo5A14 MET 20 HA -0.35 0.09 0.14 -0.75 4.52 3.64 1wo5A14 MET 20 HB2 0.00 0.03 0.11 -0.04 2.15 2.26 1wo5A14 MET 20 HB3 -0.03 -0.02 -0.08 -0.04 2.03 1.85 1wo5A14 MET 20 HG2 0.01 0.04 -0.03 -0.04 2.63 2.61 1wo5A14 MET 20 HG3 0.11 0.04 -0.02 -0.04 2.56 2.65 1wo5A14 MET 20 HE3 0.04 -0.01 -0.08 -0.04 2.10 2.01 1wo5A14 THR 21 H -0.03 0.53 -0.35 -0.55 8.28 7.88 1wo5A14 THR 21 HA -0.02 -0.01 0.35 -0.75 4.39 3.96 1wo5A14 THR 21 HB -0.00 -0.01 0.06 -0.04 4.32 4.33 1wo5A14 THR 21 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 1wo5A14 HIS 22 H 0.02 0.50 -0.56 -0.55 8.41 7.83 1wo5A14 HIS 22 HA -0.06 0.14 0.91 -0.75 4.63 4.86 1wo5A14 HIS 22 HB2 -0.04 -0.06 0.08 -0.04 3.26 3.20 1wo5A14 HIS 22 HB3 -0.05 0.17 0.09 -0.04 3.20 3.37 1wo5A14 HIS 22 HD2 -0.06 0.11 -0.31 -0.04 6.97 6.66 1wo5A14 HIS 22 HE1 -0.04 -0.06 -0.00 -0.04 7.75 7.60 1wo5A14 CYS 23 H -0.16 0.28 -0.16 -0.55 8.50 7.91 1wo5A14 CYS 23 HA -0.21 0.14 0.74 -0.75 4.58 4.49 1wo5A14 CYS 23 HB2 -0.84 0.07 -0.31 -0.04 2.97 1.84 1wo5A14 CYS 23 HB3 -0.32 -0.04 0.09 -0.04 2.97 2.66 1wo5A14 ALA 24 H -0.11 0.11 -0.02 -0.55 8.40 7.83 1wo5A14 ALA 24 HA -0.06 0.02 0.47 -0.75 4.34 4.02 1wo5A14 ALA 24 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.41 1wo5A14 LYS 25 H -0.02 0.09 0.06 -0.55 8.42 8.00 1wo5A14 LYS 25 HA -0.00 0.27 0.64 -0.75 4.32 4.48 1wo5A14 LYS 25 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 1wo5A14 LYS 25 HB3 0.01 0.02 0.06 -0.04 1.79 1.84 1wo5A14 LYS 25 HG2 0.01 0.12 -0.16 -0.04 1.46 1.40 1wo5A14 LYS 25 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 1wo5A14 LYS 25 HD2 0.01 -0.03 0.01 -0.04 1.69 1.65 1wo5A14 LYS 25 HD3 0.02 0.02 -0.00 -0.04 1.68 1.67 1wo5A14 LYS 25 HE2 0.04 0.04 -0.01 -0.04 2.99 3.02 1wo5A14 LYS 25 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96