============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 -4.173 -0.432 7.781 -99.200 -91.000 TYR 6 0.840 -5.827 3.700 -4.942 -99.200 -91.000 HIS 19 0.900 -1.089 -0.131 0.522 -99.200 -91.000 HIS 22 0.900 2.639 -1.664 -4.688 -99.200 -91.000 TYR 24 0.840 4.624 8.289 -1.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A11 PHE 1 HA 0.07 -0.10 0.23 -0.75 4.62 4.06 1wo7A11 PHE 1 HB2 0.02 0.11 0.03 -0.04 3.15 3.27 1wo7A11 PHE 1 HB3 -0.04 -0.15 -0.00 -0.04 3.06 2.83 1wo7A11 PHE 1 HD2 -0.01 -0.02 -0.02 -0.04 7.28 7.19 1wo7A11 PHE 1 HE2 -0.00 0.05 -0.00 -0.04 7.38 7.38 1wo7A11 PHE 1 HZ -0.00 0.05 0.00 -0.04 7.32 7.33 1wo7A11 VAL 2 H -0.41 0.11 0.11 -0.55 8.24 7.49 1wo7A11 VAL 2 HA -1.08 0.14 0.38 -0.75 4.13 2.82 1wo7A11 VAL 2 HB -0.12 0.01 0.18 -0.04 2.12 2.15 1wo7A11 VAL 2 HG13 -0.31 -0.00 -0.22 -0.04 0.97 0.39 1wo7A11 VAL 2 HG23 -0.11 0.02 0.01 -0.04 0.95 0.82 1wo7A11 SER 3 H -0.33 -0.00 -0.33 -0.55 8.46 7.25 1wo7A11 SER 3 HA -0.04 0.14 0.46 -0.75 4.49 4.30 1wo7A11 SER 3 HB2 0.05 -0.09 0.03 -0.04 3.95 3.90 1wo7A11 SER 3 HB3 0.38 0.05 -0.10 -0.04 3.93 4.23 1wo7A11 THR 4 H 0.14 0.09 -0.42 -0.55 8.28 7.54 1wo7A11 THR 4 HA 0.06 0.19 0.70 -0.75 4.39 4.59 1wo7A11 THR 4 HB 0.12 0.09 0.02 -0.04 4.32 4.52 1wo7A11 THR 4 HG23 0.05 -0.01 0.04 -0.04 1.22 1.26 1wo7A11 CYS 5 H -0.14 0.10 -0.63 -0.55 8.50 7.29 1wo7A11 CYS 5 HA -0.02 -0.02 0.40 -0.75 4.58 4.18 1wo7A11 CYS 5 HB2 -0.57 -0.09 0.07 -0.04 2.97 2.34 1wo7A11 CYS 5 HB3 -0.15 0.07 0.01 -0.04 2.97 2.86 1wo7A11 TYR 6 H -0.09 0.06 0.18 -0.55 8.29 7.89 1wo7A11 TYR 6 HA 0.02 0.15 0.61 -0.75 4.56 4.58 1wo7A11 TYR 6 HB2 0.03 -0.03 0.02 -0.04 3.06 3.04 1wo7A11 TYR 6 HB3 0.03 0.04 0.08 -0.04 2.98 3.09 1wo7A11 TYR 6 HD2 0.05 0.04 -0.06 -0.04 7.15 7.14 1wo7A11 TYR 6 HE2 0.05 0.06 -0.01 -0.04 6.85 6.91 1wo7A11 LEU 7 H -0.99 -0.03 0.05 -0.55 8.37 6.86 1wo7A11 LEU 7 HA 0.01 0.09 0.53 -0.75 4.35 4.22 1wo7A11 LEU 7 HB2 -0.05 0.05 0.04 -0.04 1.64 1.64 1wo7A11 LEU 7 HB3 -0.28 -0.06 0.08 -0.04 1.64 1.35 1wo7A11 LEU 7 HG -0.15 0.01 -0.05 -0.04 1.64 1.41 1wo7A11 LEU 7 HD13 0.07 0.01 -0.07 -0.04 0.93 0.90 1wo7A11 LEU 7 HD23 -0.89 -0.03 0.05 -0.04 0.89 -0.02 1wo7A11 PRO 8 HA -0.00 0.13 0.36 -0.51 4.44 4.43 1wo7A11 PRO 8 HB2 0.00 -0.08 0.14 -0.04 2.28 2.30 1wo7A11 PRO 8 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1wo7A11 PRO 8 HG2 0.00 0.02 -0.04 -0.04 2.03 1.98 1wo7A11 PRO 8 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1wo7A11 PRO 8 HD2 0.02 0.06 0.16 -0.04 3.68 3.87 1wo7A11 PRO 8 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 1wo7A11 LYS 9 H -0.00 0.12 0.13 -0.55 8.42 8.12 1wo7A11 LYS 9 HA -0.01 -0.00 0.31 -0.75 4.32 3.86 1wo7A11 LYS 9 HB2 -0.03 -0.07 -0.28 -0.04 1.87 1.45 1wo7A11 LYS 9 HB3 -0.07 0.14 0.18 -0.04 1.79 2.00 1wo7A11 LYS 9 HG2 -0.09 -0.00 0.09 -0.04 1.46 1.42 1wo7A11 LYS 9 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.42 1wo7A11 LYS 9 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 1wo7A11 LYS 9 HD3 -0.07 0.00 0.00 -0.04 1.68 1.58 1wo7A11 LYS 9 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1wo7A11 LYS 9 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1wo7A11 CYS 10 H 0.02 0.12 -0.15 -0.55 8.50 7.94 1wo7A11 CYS 10 HA 0.11 0.13 0.70 -0.75 4.58 4.76 1wo7A11 CYS 10 HB2 0.07 0.24 -0.28 -0.04 2.97 2.97 1wo7A11 CYS 10 HB3 0.02 0.01 -0.08 -0.04 2.97 2.87 1wo7A11 ALA 11 H 0.04 0.11 0.04 -0.55 8.40 8.05 1wo7A11 ALA 11 HA -0.02 -0.17 0.38 -0.75 4.34 3.77 1wo7A11 ALA 11 HB3 -0.04 0.06 0.01 -0.04 1.41 1.40 1wo7A11 ALA 12 H 0.00 -0.07 0.11 -0.55 8.40 7.90 1wo7A11 ALA 12 HA -0.00 0.33 0.87 -0.75 4.34 4.79 1wo7A11 ALA 12 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 1wo7A11 ALA 13 H -0.01 -0.16 0.12 -0.55 8.40 7.80 1wo7A11 ALA 13 HA -0.01 0.31 0.74 -0.75 4.34 4.63 1wo7A11 ALA 13 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1wo7A11 ALA 14 H -0.02 0.13 -0.12 -0.55 8.40 7.83 1wo7A11 ALA 14 HA -0.05 0.06 0.23 -0.75 4.34 3.82 1wo7A11 ALA 14 HB3 -0.03 0.05 -0.00 -0.04 1.41 1.39 1wo7A11 ASN 15 H -0.03 -0.13 -0.26 -0.55 8.53 7.56 1wo7A11 ASN 15 HA -0.05 0.24 0.84 -0.75 4.76 5.04 1wo7A11 ASN 15 HB2 -0.02 0.11 -0.03 -0.04 2.88 2.90 1wo7A11 ASN 15 HB3 -0.01 -0.14 0.04 -0.04 2.79 2.65 1wo7A11 ASN 15 HD21 -0.01 0.08 -0.01 -0.04 7.03 7.05 1wo7A11 ASN 15 HD22 -0.01 0.05 0.02 -0.04 7.74 7.76 1wo7A11 VAL 16 H -0.07 0.27 0.21 -0.55 8.24 8.10 1wo7A11 VAL 16 HA -0.11 0.06 0.58 -0.75 4.13 3.90 1wo7A11 VAL 16 HB -0.21 0.07 0.14 -0.04 2.12 2.08 1wo7A11 VAL 16 HG13 -0.04 0.04 0.08 -0.04 0.97 1.01 1wo7A11 VAL 16 HG23 -0.07 -0.01 0.03 -0.04 0.95 0.85 1wo7A11 ALA 17 H -0.03 0.11 0.03 -0.55 8.40 7.97 1wo7A11 ALA 17 HA -0.02 0.15 0.40 -0.75 4.34 4.12 1wo7A11 ALA 17 HB3 -0.01 0.04 0.06 -0.04 1.41 1.46 1wo7A11 ALA 18 H -0.00 0.01 -0.32 -0.55 8.40 7.54 1wo7A11 ALA 18 HA 0.03 0.13 0.32 -0.75 4.34 4.06 1wo7A11 ALA 18 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 1wo7A11 HIS 19 H 0.03 0.14 -0.85 -0.55 8.41 7.18 1wo7A11 HIS 19 HA -0.19 0.15 0.73 -0.75 4.63 4.56 1wo7A11 HIS 19 HB2 -0.10 -0.09 0.13 -0.04 3.26 3.17 1wo7A11 HIS 19 HB3 -0.12 0.11 0.29 -0.04 3.20 3.43 1wo7A11 HIS 19 HD2 -0.07 -0.13 -0.08 -0.04 6.97 6.64 1wo7A11 HIS 19 HE1 -0.10 -0.04 -0.14 -0.04 7.75 7.44 1wo7A11 ILE 20 H -0.17 0.38 0.19 -0.55 8.25 8.10 1wo7A11 ILE 20 HA -0.51 0.28 0.44 -0.75 4.18 3.64 1wo7A11 ILE 20 HB -0.11 -0.04 0.12 -0.04 1.89 1.82 1wo7A11 ILE 20 HG12 0.04 -0.05 -0.07 -0.04 1.49 1.37 1wo7A11 ILE 20 HG13 0.01 0.27 0.18 -0.04 1.21 1.64 1wo7A11 ILE 20 HG23 -0.04 -0.03 0.00 -0.04 0.93 0.83 1wo7A11 ILE 20 HD13 0.03 -0.03 0.02 -0.04 0.88 0.86 1wo7A11 THR 21 H -0.15 0.31 -0.51 -0.55 8.28 7.38 1wo7A11 THR 21 HA -0.06 -0.04 0.31 -0.75 4.39 3.85 1wo7A11 THR 21 HB -0.02 0.04 0.03 -0.04 4.32 4.33 1wo7A11 THR 21 HG23 0.05 -0.07 -0.12 -0.04 1.22 1.04 1wo7A11 HIS 22 H -0.39 0.21 -0.24 -0.55 8.41 7.44 1wo7A11 HIS 22 HA -0.05 0.15 0.86 -0.75 4.63 4.84 1wo7A11 HIS 22 HB2 -0.02 -0.04 0.05 -0.04 3.26 3.21 1wo7A11 HIS 22 HB3 -0.03 -0.06 -0.01 -0.04 3.20 3.06 1wo7A11 HIS 22 HD2 -0.03 -0.07 -0.23 -0.04 6.97 6.60 1wo7A11 HIS 22 HE1 0.01 -0.06 0.20 -0.04 7.75 7.85 1wo7A11 CYS 23 H -0.71 0.37 0.07 -0.55 8.50 7.69 1wo7A11 CYS 23 HA -0.03 0.03 0.60 -0.75 4.58 4.43 1wo7A11 CYS 23 HB2 -0.83 0.05 -0.09 -0.04 2.97 2.06 1wo7A11 CYS 23 HB3 -0.24 0.00 -0.10 -0.04 2.97 2.59 1wo7A11 TYR 24 H 0.12 0.20 0.23 -0.55 8.29 8.28 1wo7A11 TYR 24 HA -0.05 0.13 0.84 -0.75 4.56 4.73 1wo7A11 TYR 24 HB2 -0.02 0.11 -0.19 -0.04 3.06 2.92 1wo7A11 TYR 24 HB3 0.01 -0.05 -0.05 -0.04 2.98 2.85 1wo7A11 TYR 24 HD2 -0.03 0.12 -0.00 -0.04 7.15 7.21 1wo7A11 TYR 24 HE2 -0.01 -0.03 -0.00 -0.04 6.85 6.77 1wo7A11 LYS 25 H -0.50 0.08 0.04 -0.55 8.42 7.49 1wo7A11 LYS 25 HA -0.16 0.04 0.20 -0.75 4.32 3.64 1wo7A11 LYS 25 HB2 0.04 0.24 -0.18 -0.04 1.87 1.93 1wo7A11 LYS 25 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 1wo7A11 LYS 25 HG2 -0.22 -0.04 -0.06 -0.04 1.46 1.10 1wo7A11 LYS 25 HG3 0.04 0.03 -0.09 -0.04 1.46 1.40 1wo7A11 LYS 25 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1wo7A11 LYS 25 HD3 -0.09 -0.01 0.03 -0.04 1.68 1.57 1wo7A11 LYS 25 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.89 1wo7A11 LYS 25 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96