============================================================================= 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 -4.207 2.534 -6.842 -99.200 -91.000 HIS 19 0.900 -0.091 -0.276 0.232 -99.200 -91.000 HIS 22 0.900 3.198 -0.416 -5.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo5A20 ARG 1 HA 0.01 -0.07 0.20 -0.75 4.34 3.72 1wo5A20 ARG 1 HB2 0.01 0.03 0.05 -0.04 1.90 1.96 1wo5A20 ARG 1 HB3 0.02 -0.02 0.07 -0.04 1.80 1.83 1wo5A20 ARG 1 HG2 0.01 0.04 -0.05 -0.04 1.67 1.62 1wo5A20 ARG 1 HG3 -0.00 -0.04 -0.08 -0.04 1.67 1.51 1wo5A20 ARG 1 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1wo5A20 ARG 1 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1wo5A20 VAL 2 H -0.01 0.14 0.01 -0.55 8.24 7.83 1wo5A20 VAL 2 HA -0.06 0.17 0.66 -0.75 4.13 4.15 1wo5A20 VAL 2 HB -0.02 -0.09 0.02 -0.04 2.12 1.99 1wo5A20 VAL 2 HG13 -0.05 0.02 0.04 -0.04 0.97 0.94 1wo5A20 VAL 2 HG23 -0.27 0.06 0.12 -0.04 0.95 0.81 1wo5A20 ILE 3 H -0.02 0.46 -0.58 -0.55 8.25 7.56 1wo5A20 ILE 3 HA -0.06 0.21 0.87 -0.75 4.18 4.44 1wo5A20 ILE 3 HB -0.02 -0.03 -0.12 -0.04 1.89 1.68 1wo5A20 ILE 3 HG12 -0.00 0.01 0.13 -0.04 1.49 1.59 1wo5A20 ILE 3 HG13 -0.02 0.02 0.13 -0.04 1.21 1.30 1wo5A20 ILE 3 HG23 0.00 0.02 -0.08 -0.04 0.93 0.83 1wo5A20 ILE 3 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 1wo5A20 ALA 4 H -0.08 0.11 -0.17 -0.55 8.40 7.72 1wo5A20 ALA 4 HA 0.04 0.23 0.80 -0.75 4.34 4.66 1wo5A20 ALA 4 HB3 0.10 0.02 0.05 -0.04 1.41 1.54 1wo5A20 CYS 5 H -0.09 0.13 -0.12 -0.55 8.50 7.87 1wo5A20 CYS 5 HA -0.04 0.26 0.88 -0.75 4.58 4.92 1wo5A20 CYS 5 HB2 -0.59 0.05 -0.10 -0.04 2.97 2.29 1wo5A20 CYS 5 HB3 -0.21 -0.01 -0.01 -0.04 2.97 2.70 1wo5A20 PHE 6 H -0.68 0.22 0.08 -0.55 8.34 7.40 1wo5A20 PHE 6 HA 0.02 0.23 0.73 -0.75 4.62 4.84 1wo5A20 PHE 6 HB2 0.02 0.00 0.22 -0.04 3.15 3.35 1wo5A20 PHE 6 HB3 0.02 0.05 0.04 -0.04 3.06 3.13 1wo5A20 PHE 6 HD2 0.03 0.02 0.01 -0.04 7.28 7.31 1wo5A20 PHE 6 HE2 0.01 0.03 0.01 -0.04 7.38 7.40 1wo5A20 PHE 6 HZ -0.02 0.04 0.02 -0.04 7.32 7.31 1wo5A20 LEU 7 H -0.09 0.12 -0.62 -0.55 8.37 7.23 1wo5A20 LEU 7 HA 0.05 0.28 0.77 -0.75 4.35 4.70 1wo5A20 LEU 7 HB2 -0.07 -0.18 0.01 -0.04 1.64 1.37 1wo5A20 LEU 7 HB3 -0.00 -0.08 0.19 -0.04 1.64 1.71 1wo5A20 LEU 7 HG -0.50 -0.15 -0.47 -0.04 1.64 0.48 1wo5A20 LEU 7 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.82 1wo5A20 LEU 7 HD23 0.19 0.10 -0.03 -0.04 0.89 1.10 1wo5A20 LYS 8 H -0.01 -0.00 0.19 -0.55 8.42 8.04 1wo5A20 LYS 8 HA -0.03 0.27 0.89 -0.75 4.32 4.70 1wo5A20 LYS 8 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.88 1wo5A20 LYS 8 HB3 -0.01 0.08 0.01 -0.04 1.79 1.83 1wo5A20 LYS 8 HG2 0.00 0.06 -0.04 -0.04 1.46 1.44 1wo5A20 LYS 8 HG3 0.01 0.03 -0.61 -0.04 1.46 0.84 1wo5A20 LYS 8 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1wo5A20 LYS 8 HD3 0.01 0.05 -0.05 -0.04 1.68 1.64 1wo5A20 LYS 8 HE2 0.03 0.07 -0.09 -0.04 2.99 2.97 1wo5A20 LYS 8 HE3 0.03 -0.15 -0.07 -0.04 2.99 2.76 1wo5A20 VAL 9 H -0.01 0.06 0.19 -0.55 8.24 7.93 1wo5A20 VAL 9 HA -0.03 0.22 0.41 -0.75 4.13 3.98 1wo5A20 VAL 9 HB -0.01 0.03 0.10 -0.04 2.12 2.20 1wo5A20 VAL 9 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1wo5A20 VAL 9 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.90 1wo5A20 CYS 10 H -0.04 -0.13 -0.20 -0.55 8.50 7.58 1wo5A20 CYS 10 HA -0.09 0.24 0.54 -0.75 4.58 4.51 1wo5A20 CYS 10 HB2 -0.06 0.03 -0.00 -0.04 2.97 2.90 1wo5A20 CYS 10 HB3 -0.02 -0.12 -0.03 -0.04 2.97 2.75 1wo5A20 ALA 11 H -0.08 -0.10 -0.35 -0.55 8.40 7.32 1wo5A20 ALA 11 HA -0.23 0.13 0.47 -0.75 4.34 3.94 1wo5A20 ALA 11 HB3 -0.13 0.02 -0.04 -0.04 1.41 1.21 1wo5A20 ALA 12 H -0.06 0.41 -0.22 -0.55 8.40 7.99 1wo5A20 ALA 12 HA -0.04 0.08 0.57 -0.75 4.34 4.19 1wo5A20 ALA 12 HB3 -0.03 -0.02 0.17 -0.04 1.41 1.49 1wo5A20 ALA 13 H -0.05 0.28 -1.04 -0.55 8.40 7.04 1wo5A20 ALA 13 HA -0.03 0.20 0.71 -0.75 4.34 4.47 1wo5A20 ALA 13 HB3 -0.04 0.10 0.03 -0.04 1.41 1.46 1wo5A20 ALA 14 H -0.03 0.18 -0.16 -0.55 8.40 7.83 1wo5A20 ALA 14 HA -0.02 0.01 0.27 -0.75 4.34 3.85 1wo5A20 ALA 14 HB3 -0.02 0.04 -0.00 -0.04 1.41 1.39 1wo5A20 ASN 15 H -0.02 0.14 -0.40 -0.55 8.53 7.70 1wo5A20 ASN 15 HA 0.00 0.12 0.80 -0.75 4.76 4.93 1wo5A20 ASN 15 HB2 -0.01 0.27 -0.24 -0.04 2.88 2.85 1wo5A20 ASN 15 HB3 0.00 -0.08 0.03 -0.04 2.79 2.70 1wo5A20 ASN 15 HD21 -0.01 0.15 -0.03 -0.04 7.03 7.10 1wo5A20 ASN 15 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1wo5A20 VAL 16 H 0.01 0.23 0.07 -0.55 8.24 8.01 1wo5A20 VAL 16 HA 0.08 0.13 0.47 -0.75 4.13 4.05 1wo5A20 VAL 16 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 1wo5A20 VAL 16 HG13 0.06 0.00 -0.21 -0.04 0.97 0.78 1wo5A20 VAL 16 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 1wo5A20 ALA 17 H 0.03 0.11 0.01 -0.55 8.40 8.00 1wo5A20 ALA 17 HA 0.02 0.12 0.37 -0.75 4.34 4.09 1wo5A20 ALA 17 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 1wo5A20 ALA 18 H 0.02 0.03 -0.30 -0.55 8.40 7.60 1wo5A20 ALA 18 HA -0.00 0.08 0.29 -0.75 4.34 3.95 1wo5A20 ALA 18 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.39 1wo5A20 HIS 19 H 0.10 0.18 -0.60 -0.55 8.41 7.54 1wo5A20 HIS 19 HA -0.02 0.07 0.44 -0.75 4.63 4.37 1wo5A20 HIS 19 HB2 -0.03 0.10 0.04 -0.04 3.26 3.33 1wo5A20 HIS 19 HB3 -0.01 0.09 0.23 -0.04 3.20 3.47 1wo5A20 HIS 19 HD2 0.02 -0.07 -0.19 -0.04 6.97 6.68 1wo5A20 HIS 19 HE1 -0.01 0.06 -0.17 -0.04 7.75 7.59 1wo5A20 MET 20 H 0.02 0.69 0.08 -0.55 8.47 8.71 1wo5A20 MET 20 HA -0.37 0.14 0.18 -0.75 4.52 3.72 1wo5A20 MET 20 HB2 -0.01 0.03 0.11 -0.04 2.15 2.24 1wo5A20 MET 20 HB3 -0.04 -0.03 -0.10 -0.04 2.03 1.82 1wo5A20 MET 20 HG2 0.08 -0.01 0.01 -0.04 2.63 2.66 1wo5A20 MET 20 HG3 0.05 -0.03 -0.07 -0.04 2.56 2.47 1wo5A20 MET 20 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.03 1wo5A20 THR 21 H -0.03 0.57 -0.33 -0.55 8.28 7.94 1wo5A20 THR 21 HA -0.02 -0.01 0.33 -0.75 4.39 3.93 1wo5A20 THR 21 HB -0.00 -0.01 0.05 -0.04 4.32 4.32 1wo5A20 THR 21 HG23 0.01 -0.01 -0.04 -0.04 1.22 1.14 1wo5A20 HIS 22 H 0.02 0.50 -0.61 -0.55 8.41 7.77 1wo5A20 HIS 22 HA -0.05 0.13 0.91 -0.75 4.63 4.86 1wo5A20 HIS 22 HB2 -0.03 -0.06 0.08 -0.04 3.26 3.20 1wo5A20 HIS 22 HB3 -0.05 0.17 0.09 -0.04 3.20 3.37 1wo5A20 HIS 22 HD2 -0.01 -0.02 0.05 -0.04 6.97 6.94 1wo5A20 HIS 22 HE1 -0.08 -0.14 -0.05 -0.04 7.75 7.43 1wo5A20 CYS 23 H -0.17 0.32 -0.21 -0.55 8.50 7.90 1wo5A20 CYS 23 HA -0.21 0.10 0.75 -0.75 4.58 4.47 1wo5A20 CYS 23 HB2 -0.89 0.08 -0.28 -0.04 2.97 1.84 1wo5A20 CYS 23 HB3 -0.37 -0.01 0.12 -0.04 2.97 2.66 1wo5A20 ALA 24 H -0.10 0.07 -0.08 -0.55 8.40 7.74 1wo5A20 ALA 24 HA -0.06 0.04 0.38 -0.75 4.34 3.94 1wo5A20 ALA 24 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.42 1wo5A20 LYS 25 H -0.01 0.14 0.06 -0.55 8.42 8.06 1wo5A20 LYS 25 HA 0.02 0.28 0.71 -0.75 4.32 4.58 1wo5A20 LYS 25 HB2 0.02 0.08 -0.10 -0.04 1.87 1.83 1wo5A20 LYS 25 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 1wo5A20 LYS 25 HG2 0.03 0.04 0.07 -0.04 1.46 1.56 1wo5A20 LYS 25 HG3 0.03 0.01 0.02 -0.04 1.46 1.48 1wo5A20 LYS 25 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 1wo5A20 LYS 25 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 1wo5A20 LYS 25 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 1wo5A20 LYS 25 HE3 0.02 0.01 0.01 -0.04 2.99 3.00