============================================================================= 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 -5.990 1.740 -7.211 -99.200 -91.000 HIS 19 0.900 -0.012 0.060 0.220 -99.200 -91.000 HIS 22 0.900 3.206 -0.141 -5.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo5A16 ARG 1 HA 0.02 -0.04 0.16 -0.75 4.34 3.72 1wo5A16 ARG 1 HB2 0.02 0.05 0.03 -0.04 1.90 1.96 1wo5A16 ARG 1 HB3 0.02 -0.06 -0.09 -0.04 1.80 1.63 1wo5A16 ARG 1 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 1wo5A16 ARG 1 HG3 0.00 -0.15 0.06 -0.04 1.67 1.55 1wo5A16 ARG 1 HD2 0.01 0.00 0.02 -0.04 3.22 3.21 1wo5A16 ARG 1 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 1wo5A16 VAL 2 H -0.00 0.15 -0.01 -0.55 8.24 7.82 1wo5A16 VAL 2 HA -0.02 0.22 0.80 -0.75 4.13 4.37 1wo5A16 VAL 2 HB 0.02 -0.04 -0.10 -0.04 2.12 1.96 1wo5A16 VAL 2 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.90 1wo5A16 VAL 2 HG23 -0.16 0.01 0.11 -0.04 0.95 0.88 1wo5A16 ILE 3 H -0.01 0.23 -0.13 -0.55 8.25 7.78 1wo5A16 ILE 3 HA -0.05 0.23 0.92 -0.75 4.18 4.52 1wo5A16 ILE 3 HB -0.01 -0.02 -0.04 -0.04 1.89 1.78 1wo5A16 ILE 3 HG12 0.00 0.02 0.16 -0.04 1.49 1.63 1wo5A16 ILE 3 HG13 -0.01 0.02 0.15 -0.04 1.21 1.33 1wo5A16 ILE 3 HG23 0.00 0.02 -0.03 -0.04 0.93 0.87 1wo5A16 ILE 3 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.86 1wo5A16 ALA 4 H -0.07 0.12 -0.20 -0.55 8.40 7.69 1wo5A16 ALA 4 HA 0.04 0.25 0.83 -0.75 4.34 4.70 1wo5A16 ALA 4 HB3 0.07 0.03 0.04 -0.04 1.41 1.51 1wo5A16 CYS 5 H -0.04 0.12 -0.10 -0.55 8.50 7.94 1wo5A16 CYS 5 HA 0.22 0.29 0.91 -0.75 4.58 5.24 1wo5A16 CYS 5 HB2 -0.42 0.06 -0.14 -0.04 2.97 2.43 1wo5A16 CYS 5 HB3 -0.16 -0.06 -0.02 -0.04 2.97 2.70 1wo5A16 PHE 6 H 0.07 0.20 0.06 -0.55 8.34 8.13 1wo5A16 PHE 6 HA 0.00 0.24 0.83 -0.75 4.62 4.94 1wo5A16 PHE 6 HB2 0.01 0.01 0.16 -0.04 3.15 3.30 1wo5A16 PHE 6 HB3 0.01 0.06 -0.10 -0.04 3.06 2.99 1wo5A16 PHE 6 HD2 0.03 -0.02 0.04 -0.04 7.28 7.28 1wo5A16 PHE 6 HE2 0.03 0.03 0.00 -0.04 7.38 7.40 1wo5A16 PHE 6 HZ 0.02 0.03 -0.01 -0.04 7.32 7.31 1wo5A16 LEU 7 H -0.11 0.09 -0.12 -0.55 8.37 7.69 1wo5A16 LEU 7 HA -0.17 0.26 0.95 -0.75 4.35 4.64 1wo5A16 LEU 7 HB2 -0.14 -0.04 -0.00 -0.04 1.64 1.42 1wo5A16 LEU 7 HB3 -0.11 -0.04 -0.19 -0.04 1.64 1.26 1wo5A16 LEU 7 HG -0.68 0.03 -0.23 -0.04 1.64 0.71 1wo5A16 LEU 7 HD13 -0.05 0.03 -0.06 -0.04 0.93 0.82 1wo5A16 LEU 7 HD23 -0.14 0.00 0.03 -0.04 0.89 0.74 1wo5A16 LYS 8 H -0.05 0.24 0.11 -0.55 8.42 8.17 1wo5A16 LYS 8 HA -0.03 0.11 0.45 -0.75 4.32 4.09 1wo5A16 LYS 8 HB2 -0.03 -0.01 0.16 -0.04 1.87 1.95 1wo5A16 LYS 8 HB3 -0.02 0.08 -0.03 -0.04 1.79 1.77 1wo5A16 LYS 8 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 1wo5A16 LYS 8 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 1wo5A16 LYS 8 HD2 -0.01 0.00 0.03 -0.04 1.69 1.68 1wo5A16 LYS 8 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 1wo5A16 LYS 8 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1wo5A16 LYS 8 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 1wo5A16 VAL 9 H -0.05 0.10 -0.12 -0.55 8.24 7.62 1wo5A16 VAL 9 HA -0.04 0.23 0.57 -0.75 4.13 4.14 1wo5A16 VAL 9 HB -0.04 0.00 0.03 -0.04 2.12 2.07 1wo5A16 VAL 9 HG13 -0.06 -0.01 0.01 -0.04 0.97 0.87 1wo5A16 VAL 9 HG23 -0.05 0.02 0.05 -0.04 0.95 0.93 1wo5A16 CYS 10 H -0.06 0.21 -0.87 -0.55 8.50 7.23 1wo5A16 CYS 10 HA -0.08 0.21 0.54 -0.75 4.58 4.50 1wo5A16 CYS 10 HB2 -0.07 -0.04 -0.40 -0.04 2.97 2.42 1wo5A16 CYS 10 HB3 -0.02 -0.12 -0.03 -0.04 2.97 2.76 1wo5A16 ALA 11 H -0.07 0.42 0.10 -0.55 8.40 8.29 1wo5A16 ALA 11 HA -0.19 0.14 0.57 -0.75 4.34 4.11 1wo5A16 ALA 11 HB3 -0.08 -0.02 0.06 -0.04 1.41 1.32 1wo5A16 ALA 12 H -0.05 0.22 0.06 -0.55 8.40 8.09 1wo5A16 ALA 12 HA -0.03 0.12 0.61 -0.75 4.34 4.29 1wo5A16 ALA 12 HB3 -0.02 0.03 0.19 -0.04 1.41 1.56 1wo5A16 ALA 13 H -0.04 0.32 -1.03 -0.55 8.40 7.10 1wo5A16 ALA 13 HA -0.02 0.22 0.69 -0.75 4.34 4.47 1wo5A16 ALA 13 HB3 -0.03 0.07 -0.14 -0.04 1.41 1.26 1wo5A16 ALA 14 H -0.02 0.18 -0.14 -0.55 8.40 7.86 1wo5A16 ALA 14 HA -0.01 0.02 0.27 -0.75 4.34 3.87 1wo5A16 ALA 14 HB3 -0.01 0.05 -0.05 -0.04 1.41 1.37 1wo5A16 ASN 15 H -0.01 0.14 -0.41 -0.55 8.53 7.71 1wo5A16 ASN 15 HA 0.01 0.12 0.80 -0.75 4.76 4.93 1wo5A16 ASN 15 HB2 -0.00 0.25 -0.26 -0.04 2.88 2.82 1wo5A16 ASN 15 HB3 0.01 -0.07 0.03 -0.04 2.79 2.71 1wo5A16 ASN 15 HD21 -0.00 0.12 -0.05 -0.04 7.03 7.06 1wo5A16 ASN 15 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 1wo5A16 VAL 16 H 0.02 0.22 0.05 -0.55 8.24 7.99 1wo5A16 VAL 16 HA 0.09 0.15 0.49 -0.75 4.13 4.10 1wo5A16 VAL 16 HB 0.04 -0.04 0.07 -0.04 2.12 2.14 1wo5A16 VAL 16 HG13 0.07 0.05 -0.15 -0.04 0.97 0.90 1wo5A16 VAL 16 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1wo5A16 ALA 17 H 0.03 0.11 0.02 -0.55 8.40 8.01 1wo5A16 ALA 17 HA 0.03 0.12 0.38 -0.75 4.34 4.11 1wo5A16 ALA 17 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1wo5A16 ALA 18 H 0.03 0.02 -0.33 -0.55 8.40 7.58 1wo5A16 ALA 18 HA 0.01 0.07 0.29 -0.75 4.34 3.96 1wo5A16 ALA 18 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 1wo5A16 HIS 19 H 0.12 0.19 -0.54 -0.55 8.41 7.63 1wo5A16 HIS 19 HA 0.01 0.08 0.46 -0.75 4.63 4.42 1wo5A16 HIS 19 HB2 -0.00 0.11 0.04 -0.04 3.26 3.37 1wo5A16 HIS 19 HB3 0.01 0.11 0.25 -0.04 3.20 3.52 1wo5A16 HIS 19 HD2 0.10 -0.06 -0.15 -0.04 6.97 6.82 1wo5A16 HIS 19 HE1 0.05 0.05 -0.14 -0.04 7.75 7.66 1wo5A16 MET 20 H 0.04 0.70 0.11 -0.55 8.47 8.77 1wo5A16 MET 20 HA -0.35 0.08 0.16 -0.75 4.52 3.65 1wo5A16 MET 20 HB2 0.03 0.07 0.09 -0.04 2.15 2.30 1wo5A16 MET 20 HB3 -0.01 -0.00 0.10 -0.04 2.03 2.08 1wo5A16 MET 20 HG2 -0.05 -0.06 -0.14 -0.04 2.63 2.35 1wo5A16 MET 20 HG3 -0.01 0.02 -0.02 -0.04 2.56 2.52 1wo5A16 MET 20 HE3 0.02 0.00 -0.05 -0.04 2.10 2.04 1wo5A16 THR 21 H -0.02 0.59 -0.31 -0.55 8.28 8.00 1wo5A16 THR 21 HA -0.02 -0.01 0.36 -0.75 4.39 3.97 1wo5A16 THR 21 HB 0.00 -0.01 0.07 -0.04 4.32 4.35 1wo5A16 THR 21 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1wo5A16 HIS 22 H 0.03 0.50 -0.58 -0.55 8.41 7.81 1wo5A16 HIS 22 HA -0.05 0.13 0.92 -0.75 4.63 4.88 1wo5A16 HIS 22 HB2 -0.03 -0.06 0.09 -0.04 3.26 3.22 1wo5A16 HIS 22 HB3 -0.04 0.17 0.11 -0.04 3.20 3.39 1wo5A16 HIS 22 HD2 -0.04 0.11 -0.29 -0.04 6.97 6.70 1wo5A16 HIS 22 HE1 -0.04 -0.06 0.01 -0.04 7.75 7.62 1wo5A16 CYS 23 H -0.15 0.30 -0.13 -0.55 8.50 7.97 1wo5A16 CYS 23 HA -0.19 0.12 0.74 -0.75 4.58 4.50 1wo5A16 CYS 23 HB2 -0.83 0.09 -0.29 -0.04 2.97 1.90 1wo5A16 CYS 23 HB3 -0.29 -0.05 0.10 -0.04 2.97 2.68 1wo5A16 ALA 24 H -0.10 0.10 -0.01 -0.55 8.40 7.84 1wo5A16 ALA 24 HA -0.06 -0.01 0.40 -0.75 4.34 3.92 1wo5A16 ALA 24 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.41 1wo5A16 LYS 25 H -0.01 0.16 0.06 -0.55 8.42 8.08 1wo5A16 LYS 25 HA -0.01 0.28 0.70 -0.75 4.32 4.54 1wo5A16 LYS 25 HB2 0.01 0.10 -0.10 -0.04 1.87 1.84 1wo5A16 LYS 25 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 1wo5A16 LYS 25 HG2 0.00 -0.02 0.05 -0.04 1.46 1.46 1wo5A16 LYS 25 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 1wo5A16 LYS 25 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1wo5A16 LYS 25 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1wo5A16 LYS 25 HE2 0.02 0.02 -0.00 -0.04 2.99 2.98 1wo5A16 LYS 25 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95