============================================================================= 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 -5.687 2.161 -6.666 -99.200 -91.000 HIS 19 0.900 0.110 0.123 0.152 -99.200 -91.000 HIS 22 0.900 3.420 -0.070 -5.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo5A10 ARG 1 HA 0.01 -0.08 0.21 -0.75 4.34 3.74 1wo5A10 ARG 1 HB2 0.01 0.05 0.05 -0.04 1.90 1.96 1wo5A10 ARG 1 HB3 0.01 -0.03 -0.01 -0.04 1.80 1.74 1wo5A10 ARG 1 HG2 0.00 0.05 -0.06 -0.04 1.67 1.62 1wo5A10 ARG 1 HG3 -0.00 -0.09 -0.06 -0.04 1.67 1.48 1wo5A10 ARG 1 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1wo5A10 ARG 1 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1wo5A10 VAL 2 H -0.00 0.15 0.03 -0.55 8.24 7.86 1wo5A10 VAL 2 HA -0.05 0.17 0.77 -0.75 4.13 4.27 1wo5A10 VAL 2 HB 0.02 -0.09 0.09 -0.04 2.12 2.09 1wo5A10 VAL 2 HG13 -0.02 0.00 0.01 -0.04 0.97 0.92 1wo5A10 VAL 2 HG23 -0.15 0.02 0.13 -0.04 0.95 0.90 1wo5A10 ILE 3 H -0.02 0.34 -0.63 -0.55 8.25 7.39 1wo5A10 ILE 3 HA -0.05 0.23 0.85 -0.75 4.18 4.46 1wo5A10 ILE 3 HB -0.02 -0.03 -0.11 -0.04 1.89 1.69 1wo5A10 ILE 3 HG12 -0.00 0.02 0.14 -0.04 1.49 1.60 1wo5A10 ILE 3 HG13 -0.01 0.04 0.10 -0.04 1.21 1.30 1wo5A10 ILE 3 HG23 0.00 0.00 -0.09 -0.04 0.93 0.81 1wo5A10 ILE 3 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.83 1wo5A10 ALA 4 H -0.07 -0.01 -0.08 -0.55 8.40 7.70 1wo5A10 ALA 4 HA 0.04 0.24 0.91 -0.75 4.34 4.77 1wo5A10 ALA 4 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 1wo5A10 CYS 5 H -0.16 -0.10 0.01 -0.55 8.50 7.70 1wo5A10 CYS 5 HA 0.11 0.11 0.35 -0.75 4.58 4.40 1wo5A10 CYS 5 HB2 -0.60 0.06 0.05 -0.04 2.97 2.44 1wo5A10 CYS 5 HB3 -0.21 -0.04 -0.01 -0.04 2.97 2.67 1wo5A10 PHE 6 H -0.46 0.12 0.10 -0.55 8.34 7.54 1wo5A10 PHE 6 HA -0.00 0.28 0.85 -0.75 4.62 4.99 1wo5A10 PHE 6 HB2 0.01 -0.01 0.21 -0.04 3.15 3.32 1wo5A10 PHE 6 HB3 0.01 0.11 0.01 -0.04 3.06 3.15 1wo5A10 PHE 6 HD2 0.03 0.03 0.03 -0.04 7.28 7.33 1wo5A10 PHE 6 HE2 0.03 0.02 -0.00 -0.04 7.38 7.39 1wo5A10 PHE 6 HZ 0.02 0.02 0.00 -0.04 7.32 7.32 1wo5A10 LEU 7 H -0.13 0.12 -0.15 -0.55 8.37 7.66 1wo5A10 LEU 7 HA -0.04 0.30 0.89 -0.75 4.35 4.74 1wo5A10 LEU 7 HB2 -0.12 -0.19 -0.02 -0.04 1.64 1.26 1wo5A10 LEU 7 HB3 -0.09 -0.01 0.12 -0.04 1.64 1.62 1wo5A10 LEU 7 HG -0.67 -0.19 -0.34 -0.04 1.64 0.41 1wo5A10 LEU 7 HD13 -0.14 0.03 -0.04 -0.04 0.93 0.74 1wo5A10 LEU 7 HD23 -0.21 0.06 -0.04 -0.04 0.89 0.67 1wo5A10 LYS 8 H -0.03 0.19 0.15 -0.55 8.42 8.17 1wo5A10 LYS 8 HA -0.03 0.20 0.69 -0.75 4.32 4.43 1wo5A10 LYS 8 HB2 -0.02 -0.05 0.18 -0.04 1.87 1.95 1wo5A10 LYS 8 HB3 -0.02 0.11 -0.02 -0.04 1.79 1.82 1wo5A10 LYS 8 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.46 1wo5A10 LYS 8 HG3 -0.00 -0.01 -0.06 -0.04 1.46 1.35 1wo5A10 LYS 8 HD2 -0.01 0.03 -0.00 -0.04 1.69 1.66 1wo5A10 LYS 8 HD3 0.00 0.04 -0.01 -0.04 1.68 1.66 1wo5A10 LYS 8 HE2 -0.00 -0.08 0.04 -0.04 2.99 2.91 1wo5A10 LYS 8 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1wo5A10 VAL 9 H -0.04 0.09 0.08 -0.55 8.24 7.83 1wo5A10 VAL 9 HA -0.04 0.19 0.25 -0.75 4.13 3.78 1wo5A10 VAL 9 HB -0.03 0.01 0.09 -0.04 2.12 2.14 1wo5A10 VAL 9 HG13 -0.06 -0.04 -0.05 -0.04 0.97 0.78 1wo5A10 VAL 9 HG23 -0.05 0.03 -0.03 -0.04 0.95 0.86 1wo5A10 CYS 10 H -0.07 -0.15 -0.61 -0.55 8.50 7.12 1wo5A10 CYS 10 HA -0.09 0.24 0.55 -0.75 4.58 4.52 1wo5A10 CYS 10 HB2 -0.08 -0.03 -0.03 -0.04 2.97 2.79 1wo5A10 CYS 10 HB3 -0.06 -0.14 -0.00 -0.04 2.97 2.73 1wo5A10 ALA 11 H -0.10 0.01 -0.21 -0.55 8.40 7.56 1wo5A10 ALA 11 HA -0.20 0.05 0.44 -0.75 4.34 3.87 1wo5A10 ALA 11 HB3 -0.10 -0.04 0.05 -0.04 1.41 1.27 1wo5A10 ALA 12 H -0.05 0.23 -0.08 -0.55 8.40 7.95 1wo5A10 ALA 12 HA -0.04 0.06 0.59 -0.75 4.34 4.20 1wo5A10 ALA 12 HB3 -0.03 -0.04 0.16 -0.04 1.41 1.46 1wo5A10 ALA 13 H -0.05 0.34 -1.02 -0.55 8.40 7.13 1wo5A10 ALA 13 HA -0.03 0.16 0.68 -0.75 4.34 4.39 1wo5A10 ALA 13 HB3 -0.03 0.01 0.05 -0.04 1.41 1.39 1wo5A10 ALA 14 H -0.03 0.19 -0.17 -0.55 8.40 7.84 1wo5A10 ALA 14 HA -0.01 0.01 0.28 -0.75 4.34 3.86 1wo5A10 ALA 14 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38 1wo5A10 ASN 15 H -0.01 0.17 -0.39 -0.55 8.53 7.76 1wo5A10 ASN 15 HA 0.01 0.09 0.74 -0.75 4.76 4.84 1wo5A10 ASN 15 HB2 -0.00 0.29 -0.27 -0.04 2.88 2.85 1wo5A10 ASN 15 HB3 0.01 -0.09 0.04 -0.04 2.79 2.70 1wo5A10 ASN 15 HD21 -0.00 0.08 -0.00 -0.04 7.03 7.07 1wo5A10 ASN 15 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 1wo5A10 VAL 16 H 0.02 0.22 0.11 -0.55 8.24 8.05 1wo5A10 VAL 16 HA 0.09 0.15 0.54 -0.75 4.13 4.15 1wo5A10 VAL 16 HB 0.04 0.00 0.09 -0.04 2.12 2.21 1wo5A10 VAL 16 HG13 0.08 0.03 -0.10 -0.04 0.97 0.94 1wo5A10 VAL 16 HG23 0.02 0.02 0.04 -0.04 0.95 0.98 1wo5A10 ALA 17 H 0.03 0.10 0.01 -0.55 8.40 8.00 1wo5A10 ALA 17 HA 0.02 0.11 0.39 -0.75 4.34 4.11 1wo5A10 ALA 17 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1wo5A10 ALA 18 H 0.02 0.03 -0.29 -0.55 8.40 7.61 1wo5A10 ALA 18 HA 0.00 0.07 0.30 -0.75 4.34 3.96 1wo5A10 ALA 18 HB3 -0.01 0.04 0.01 -0.04 1.41 1.42 1wo5A10 HIS 19 H 0.11 0.18 -0.53 -0.55 8.41 7.63 1wo5A10 HIS 19 HA -0.01 0.07 0.46 -0.75 4.63 4.39 1wo5A10 HIS 19 HB2 -0.02 0.08 0.01 -0.04 3.26 3.29 1wo5A10 HIS 19 HB3 0.00 0.08 0.23 -0.04 3.20 3.47 1wo5A10 HIS 19 HD2 0.06 -0.06 -0.12 -0.04 6.97 6.80 1wo5A10 HIS 19 HE1 0.03 0.04 -0.02 -0.04 7.75 7.75 1wo5A10 MET 20 H 0.03 0.67 0.12 -0.55 8.47 8.74 1wo5A10 MET 20 HA -0.36 0.24 0.36 -0.75 4.52 4.01 1wo5A10 MET 20 HB2 -0.01 0.00 0.14 -0.04 2.15 2.25 1wo5A10 MET 20 HB3 -0.04 -0.04 -0.04 -0.04 2.03 1.87 1wo5A10 MET 20 HG2 0.02 0.05 0.07 -0.04 2.63 2.73 1wo5A10 MET 20 HG3 0.12 0.06 0.07 -0.04 2.56 2.77 1wo5A10 MET 20 HE3 0.04 0.02 -0.00 -0.04 2.10 2.12 1wo5A10 THR 21 H -0.03 0.59 -0.31 -0.55 8.28 7.98 1wo5A10 THR 21 HA -0.02 -0.02 0.32 -0.75 4.39 3.91 1wo5A10 THR 21 HB -0.00 -0.01 0.06 -0.04 4.32 4.32 1wo5A10 THR 21 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.14 1wo5A10 HIS 22 H 0.02 0.49 -0.62 -0.55 8.41 7.76 1wo5A10 HIS 22 HA -0.05 0.12 0.89 -0.75 4.63 4.83 1wo5A10 HIS 22 HB2 -0.04 -0.06 0.07 -0.04 3.26 3.20 1wo5A10 HIS 22 HB3 -0.05 0.17 0.08 -0.04 3.20 3.36 1wo5A10 HIS 22 HD2 -0.06 0.12 -0.30 -0.04 6.97 6.69 1wo5A10 HIS 22 HE1 -0.03 -0.05 0.00 -0.04 7.75 7.62 1wo5A10 CYS 23 H -0.16 0.34 -0.23 -0.55 8.50 7.90 1wo5A10 CYS 23 HA -0.21 0.10 0.79 -0.75 4.58 4.51 1wo5A10 CYS 23 HB2 -0.85 0.10 -0.22 -0.04 2.97 1.96 1wo5A10 CYS 23 HB3 -0.32 -0.06 0.04 -0.04 2.97 2.59 1wo5A10 ALA 24 H -0.10 0.11 -0.02 -0.55 8.40 7.84 1wo5A10 ALA 24 HA -0.05 0.14 0.67 -0.75 4.34 4.35 1wo5A10 ALA 24 HB3 -0.04 -0.00 0.05 -0.04 1.41 1.38 1wo5A10 LYS 25 H -0.01 0.09 0.06 -0.55 8.42 8.00 1wo5A10 LYS 25 HA 0.01 0.21 0.54 -0.75 4.32 4.33 1wo5A10 LYS 25 HB2 0.03 0.09 -0.27 -0.04 1.87 1.68 1wo5A10 LYS 25 HB3 0.02 -0.00 0.02 -0.04 1.79 1.78 1wo5A10 LYS 25 HG2 0.02 0.02 0.05 -0.04 1.46 1.51 1wo5A10 LYS 25 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 1wo5A10 LYS 25 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1wo5A10 LYS 25 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 1wo5A10 LYS 25 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1wo5A10 LYS 25 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97