============================================================================= 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 -6.049 1.868 -7.049 -99.200 -91.000 HIS 19 0.900 0.150 0.170 0.131 -99.200 -91.000 HIS 22 0.900 3.293 -0.049 -5.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo5A15 ARG 1 HA 0.01 -0.09 0.21 -0.75 4.34 3.72 1wo5A15 ARG 1 HB2 0.01 0.03 0.04 -0.04 1.90 1.94 1wo5A15 ARG 1 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 1wo5A15 ARG 1 HG2 0.00 0.05 -0.10 -0.04 1.67 1.58 1wo5A15 ARG 1 HG3 -0.00 -0.05 -0.18 -0.04 1.67 1.40 1wo5A15 ARG 1 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 1wo5A15 ARG 1 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 1wo5A15 VAL 2 H 0.00 0.11 0.03 -0.55 8.24 7.83 1wo5A15 VAL 2 HA -0.07 0.10 0.60 -0.75 4.13 4.00 1wo5A15 VAL 2 HB 0.01 -0.10 0.07 -0.04 2.12 2.06 1wo5A15 VAL 2 HG13 -0.02 0.01 0.06 -0.04 0.97 0.98 1wo5A15 VAL 2 HG23 -0.16 0.01 0.15 -0.04 0.95 0.92 1wo5A15 ILE 3 H -0.03 0.67 -0.17 -0.55 8.25 8.17 1wo5A15 ILE 3 HA -0.04 0.19 0.77 -0.75 4.18 4.34 1wo5A15 ILE 3 HB -0.02 -0.03 -0.21 -0.04 1.89 1.60 1wo5A15 ILE 3 HG12 -0.00 0.01 0.13 -0.04 1.49 1.58 1wo5A15 ILE 3 HG13 -0.01 0.02 0.11 -0.04 1.21 1.30 1wo5A15 ILE 3 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.77 1wo5A15 ILE 3 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.82 1wo5A15 ALA 4 H -0.07 -0.04 0.10 -0.55 8.40 7.85 1wo5A15 ALA 4 HA 0.02 0.24 0.95 -0.75 4.34 4.80 1wo5A15 ALA 4 HB3 0.05 0.01 0.05 -0.04 1.41 1.48 1wo5A15 CYS 5 H -0.14 -0.12 0.06 -0.55 8.50 7.75 1wo5A15 CYS 5 HA 0.20 0.13 0.35 -0.75 4.58 4.51 1wo5A15 CYS 5 HB2 -0.52 0.06 0.04 -0.04 2.97 2.51 1wo5A15 CYS 5 HB3 -0.16 -0.07 -0.04 -0.04 2.97 2.65 1wo5A15 PHE 6 H 0.07 0.13 0.09 -0.55 8.34 8.08 1wo5A15 PHE 6 HA -0.00 0.27 0.82 -0.75 4.62 4.95 1wo5A15 PHE 6 HB2 0.01 -0.00 0.18 -0.04 3.15 3.30 1wo5A15 PHE 6 HB3 0.01 0.12 -0.04 -0.04 3.06 3.11 1wo5A15 PHE 6 HD2 0.03 -0.02 0.06 -0.04 7.28 7.31 1wo5A15 PHE 6 HE2 0.03 0.02 -0.00 -0.04 7.38 7.38 1wo5A15 PHE 6 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1wo5A15 LEU 7 H -0.13 0.06 -0.11 -0.55 8.37 7.64 1wo5A15 LEU 7 HA -0.18 0.29 0.93 -0.75 4.35 4.64 1wo5A15 LEU 7 HB2 -0.16 -0.05 -0.01 -0.04 1.64 1.39 1wo5A15 LEU 7 HB3 -0.12 -0.08 -0.11 -0.04 1.64 1.29 1wo5A15 LEU 7 HG -0.68 0.05 -0.21 -0.04 1.64 0.76 1wo5A15 LEU 7 HD13 -0.07 0.03 -0.06 -0.04 0.93 0.79 1wo5A15 LEU 7 HD23 -0.14 -0.01 0.03 -0.04 0.89 0.73 1wo5A15 LYS 8 H -0.07 0.21 0.13 -0.55 8.42 8.13 1wo5A15 LYS 8 HA -0.03 0.17 0.57 -0.75 4.32 4.27 1wo5A15 LYS 8 HB2 -0.03 -0.02 0.15 -0.04 1.87 1.93 1wo5A15 LYS 8 HB3 -0.03 0.08 -0.02 -0.04 1.79 1.78 1wo5A15 LYS 8 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 1wo5A15 LYS 8 HG3 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1wo5A15 LYS 8 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1wo5A15 LYS 8 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 1wo5A15 LYS 8 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1wo5A15 LYS 8 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1wo5A15 VAL 9 H -0.06 0.09 -0.03 -0.55 8.24 7.69 1wo5A15 VAL 9 HA -0.05 0.25 0.60 -0.75 4.13 4.18 1wo5A15 VAL 9 HB -0.04 0.01 0.03 -0.04 2.12 2.08 1wo5A15 VAL 9 HG13 -0.07 -0.01 0.01 -0.04 0.97 0.87 1wo5A15 VAL 9 HG23 -0.05 0.03 0.06 -0.04 0.95 0.94 1wo5A15 CYS 10 H -0.06 0.10 -0.95 -0.55 8.50 7.04 1wo5A15 CYS 10 HA -0.07 0.25 0.62 -0.75 4.58 4.62 1wo5A15 CYS 10 HB2 -0.08 -0.04 -0.34 -0.04 2.97 2.47 1wo5A15 CYS 10 HB3 -0.03 -0.12 -0.06 -0.04 2.97 2.73 1wo5A15 ALA 11 H -0.08 0.23 -0.04 -0.55 8.40 7.97 1wo5A15 ALA 11 HA -0.20 0.09 0.53 -0.75 4.34 4.00 1wo5A15 ALA 11 HB3 -0.08 -0.01 -0.02 -0.04 1.41 1.26 1wo5A15 ALA 12 H -0.05 0.20 -0.00 -0.55 8.40 8.00 1wo5A15 ALA 12 HA -0.03 0.14 0.60 -0.75 4.34 4.29 1wo5A15 ALA 12 HB3 -0.02 0.04 0.18 -0.04 1.41 1.56 1wo5A15 ALA 13 H -0.04 0.33 -1.05 -0.55 8.40 7.09 1wo5A15 ALA 13 HA -0.02 0.20 0.60 -0.75 4.34 4.36 1wo5A15 ALA 13 HB3 -0.03 -0.01 -0.16 -0.04 1.41 1.17 1wo5A15 ALA 14 H -0.02 0.17 -0.22 -0.55 8.40 7.78 1wo5A15 ALA 14 HA -0.01 0.02 0.27 -0.75 4.34 3.87 1wo5A15 ALA 14 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 1wo5A15 ASN 15 H -0.00 0.14 -0.39 -0.55 8.53 7.74 1wo5A15 ASN 15 HA 0.01 0.09 0.68 -0.75 4.76 4.78 1wo5A15 ASN 15 HB2 0.00 0.28 -0.32 -0.04 2.88 2.80 1wo5A15 ASN 15 HB3 0.01 -0.14 0.02 -0.04 2.79 2.64 1wo5A15 ASN 15 HD21 0.01 -0.13 0.01 -0.04 7.03 6.88 1wo5A15 ASN 15 HD22 0.01 0.08 0.02 -0.04 7.74 7.81 1wo5A15 VAL 16 H 0.03 0.23 0.13 -0.55 8.24 8.08 1wo5A15 VAL 16 HA 0.10 0.14 0.57 -0.75 4.13 4.19 1wo5A15 VAL 16 HB 0.04 0.03 0.07 -0.04 2.12 2.22 1wo5A15 VAL 16 HG13 0.09 0.04 -0.05 -0.04 0.97 1.01 1wo5A15 VAL 16 HG23 0.03 0.02 0.06 -0.04 0.95 1.01 1wo5A15 ALA 17 H 0.03 0.08 -0.03 -0.55 8.40 7.94 1wo5A15 ALA 17 HA 0.03 0.13 0.42 -0.75 4.34 4.15 1wo5A15 ALA 17 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1wo5A15 ALA 18 H 0.03 0.04 -0.22 -0.55 8.40 7.70 1wo5A15 ALA 18 HA 0.01 0.08 0.30 -0.75 4.34 3.97 1wo5A15 ALA 18 HB3 -0.00 0.04 0.01 -0.04 1.41 1.42 1wo5A15 HIS 19 H 0.12 0.14 -0.53 -0.55 8.41 7.60 1wo5A15 HIS 19 HA 0.01 0.09 0.47 -0.75 4.63 4.44 1wo5A15 HIS 19 HB2 -0.00 0.16 0.05 -0.04 3.26 3.43 1wo5A15 HIS 19 HB3 0.01 0.03 0.21 -0.04 3.20 3.42 1wo5A15 HIS 19 HD2 0.10 -0.05 -0.12 -0.04 6.97 6.85 1wo5A15 HIS 19 HE1 0.05 0.04 -0.03 -0.04 7.75 7.76 1wo5A15 MET 20 H 0.04 0.65 0.10 -0.55 8.47 8.71 1wo5A15 MET 20 HA -0.34 0.25 0.36 -0.75 4.52 4.03 1wo5A15 MET 20 HB2 0.00 0.05 0.19 -0.04 2.15 2.36 1wo5A15 MET 20 HB3 -0.03 -0.04 -0.05 -0.04 2.03 1.86 1wo5A15 MET 20 HG2 0.00 0.06 0.07 -0.04 2.63 2.72 1wo5A15 MET 20 HG3 0.11 0.02 0.06 -0.04 2.56 2.71 1wo5A15 MET 20 HE3 0.02 -0.02 -0.07 -0.04 2.10 1.99 1wo5A15 THR 21 H -0.02 0.62 -0.30 -0.55 8.28 8.03 1wo5A15 THR 21 HA -0.01 -0.02 0.32 -0.75 4.39 3.92 1wo5A15 THR 21 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 1wo5A15 THR 21 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 1wo5A15 HIS 22 H 0.03 0.48 -0.62 -0.55 8.41 7.75 1wo5A15 HIS 22 HA -0.05 0.12 0.90 -0.75 4.63 4.85 1wo5A15 HIS 22 HB2 -0.03 -0.06 0.08 -0.04 3.26 3.21 1wo5A15 HIS 22 HB3 -0.04 0.16 0.09 -0.04 3.20 3.38 1wo5A15 HIS 22 HD2 -0.04 0.12 -0.29 -0.04 6.97 6.72 1wo5A15 HIS 22 HE1 -0.03 -0.05 0.01 -0.04 7.75 7.63 1wo5A15 CYS 23 H -0.15 0.33 -0.22 -0.55 8.50 7.92 1wo5A15 CYS 23 HA -0.19 0.08 0.79 -0.75 4.58 4.51 1wo5A15 CYS 23 HB2 -0.82 0.09 -0.21 -0.04 2.97 1.99 1wo5A15 CYS 23 HB3 -0.29 -0.05 0.05 -0.04 2.97 2.64 1wo5A15 ALA 24 H -0.09 0.09 -0.02 -0.55 8.40 7.82 1wo5A15 ALA 24 HA -0.05 0.10 0.49 -0.75 4.34 4.13 1wo5A15 ALA 24 HB3 -0.03 0.01 0.05 -0.04 1.41 1.39 1wo5A15 LYS 25 H -0.01 0.07 0.06 -0.55 8.42 7.98 1wo5A15 LYS 25 HA 0.01 0.25 0.66 -0.75 4.32 4.49 1wo5A15 LYS 25 HB2 0.03 0.09 -0.16 -0.04 1.87 1.78 1wo5A15 LYS 25 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1wo5A15 LYS 25 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 1wo5A15 LYS 25 HG3 0.03 0.01 0.00 -0.04 1.46 1.46 1wo5A15 LYS 25 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 1wo5A15 LYS 25 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1wo5A15 LYS 25 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 1wo5A15 LYS 25 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96