============================================================================= 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 -3.033 1.870 8.241 -99.200 -91.000 TYR 6 0.840 -4.054 3.301 -4.876 -99.200 -91.000 HIS 19 0.900 -1.057 -0.174 0.498 -99.200 -91.000 HIS 22 0.900 2.990 -1.737 -4.724 -99.200 -91.000 TYR 24 0.840 4.699 6.209 -1.440 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A19 PHE 1 HA 0.07 -0.08 0.21 -0.75 4.62 4.07 1wo7A19 PHE 1 HB2 -0.04 -0.02 -0.02 -0.04 3.15 3.02 1wo7A19 PHE 1 HB3 -0.03 -0.09 0.02 -0.04 3.06 2.92 1wo7A19 PHE 1 HD2 0.00 -0.03 0.02 -0.04 7.28 7.24 1wo7A19 PHE 1 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 1wo7A19 PHE 1 HZ 0.00 0.03 0.01 -0.04 7.32 7.32 1wo7A19 VAL 2 H 0.05 0.09 0.07 -0.55 8.24 7.90 1wo7A19 VAL 2 HA -1.13 0.13 0.33 -0.75 4.13 2.70 1wo7A19 VAL 2 HB -0.00 0.10 0.03 -0.04 2.12 2.20 1wo7A19 VAL 2 HG13 -0.02 -0.04 -0.31 -0.04 0.97 0.56 1wo7A19 VAL 2 HG23 -0.08 -0.02 -0.15 -0.04 0.95 0.65 1wo7A19 SER 3 H -0.03 0.02 -0.34 -0.55 8.46 7.56 1wo7A19 SER 3 HA -0.06 0.06 0.37 -0.75 4.49 4.11 1wo7A19 SER 3 HB2 -0.03 -0.04 0.00 -0.04 3.95 3.84 1wo7A19 SER 3 HB3 -0.04 0.08 -0.06 -0.04 3.93 3.87 1wo7A19 THR 4 H -0.02 0.22 -0.51 -0.55 8.28 7.41 1wo7A19 THR 4 HA 0.00 0.19 0.79 -0.75 4.39 4.61 1wo7A19 THR 4 HB 0.08 0.00 0.15 -0.04 4.32 4.51 1wo7A19 THR 4 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.16 1wo7A19 CYS 5 H -0.18 0.22 -0.54 -0.55 8.50 7.45 1wo7A19 CYS 5 HA -0.07 0.03 0.36 -0.75 4.58 4.14 1wo7A19 CYS 5 HB2 -0.64 -0.09 0.10 -0.04 2.97 2.30 1wo7A19 CYS 5 HB3 -0.19 0.03 -0.00 -0.04 2.97 2.76 1wo7A19 TYR 6 H -0.34 0.01 0.13 -0.55 8.29 7.54 1wo7A19 TYR 6 HA 0.02 0.21 0.77 -0.75 4.56 4.81 1wo7A19 TYR 6 HB2 0.03 -0.00 -0.00 -0.04 3.06 3.04 1wo7A19 TYR 6 HB3 0.03 0.06 0.03 -0.04 2.98 3.05 1wo7A19 TYR 6 HD2 0.05 0.07 -0.06 -0.04 7.15 7.17 1wo7A19 TYR 6 HE2 0.04 0.02 -0.06 -0.04 6.85 6.80 1wo7A19 LEU 7 H -0.96 -0.04 0.10 -0.55 8.37 6.92 1wo7A19 LEU 7 HA 0.04 0.15 0.61 -0.75 4.35 4.40 1wo7A19 LEU 7 HB2 0.00 0.11 0.04 -0.04 1.64 1.75 1wo7A19 LEU 7 HB3 0.04 -0.05 0.08 -0.04 1.64 1.67 1wo7A19 LEU 7 HG -0.55 -0.17 0.10 -0.04 1.64 0.98 1wo7A19 LEU 7 HD13 0.05 0.08 -0.26 -0.04 0.93 0.75 1wo7A19 LEU 7 HD23 -0.09 -0.00 0.02 -0.04 0.89 0.78 1wo7A19 PRO 8 HA -0.01 0.06 0.39 -0.51 4.44 4.36 1wo7A19 PRO 8 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 1wo7A19 PRO 8 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1wo7A19 PRO 8 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 1wo7A19 PRO 8 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1wo7A19 PRO 8 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 1wo7A19 PRO 8 HD3 0.03 0.22 0.22 -0.04 3.65 4.09 1wo7A19 LYS 9 H -0.00 0.11 0.12 -0.55 8.42 8.10 1wo7A19 LYS 9 HA 0.00 0.01 0.28 -0.75 4.32 3.86 1wo7A19 LYS 9 HB2 -0.00 -0.06 -0.14 -0.04 1.87 1.63 1wo7A19 LYS 9 HB3 -0.00 0.25 0.11 -0.04 1.79 2.10 1wo7A19 LYS 9 HG2 -0.00 0.01 0.08 -0.04 1.46 1.50 1wo7A19 LYS 9 HG3 -0.00 -0.03 0.02 -0.04 1.46 1.41 1wo7A19 LYS 9 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 1wo7A19 LYS 9 HD3 -0.03 0.02 0.06 -0.04 1.68 1.69 1wo7A19 LYS 9 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.93 1wo7A19 LYS 9 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1wo7A19 CYS 10 H 0.01 -0.08 -0.09 -0.55 8.50 7.79 1wo7A19 CYS 10 HA 0.13 0.28 0.85 -0.75 4.58 5.08 1wo7A19 CYS 10 HB2 0.03 0.23 -0.21 -0.04 2.97 2.98 1wo7A19 CYS 10 HB3 -0.02 -0.06 -0.03 -0.04 2.97 2.82 1wo7A19 ALA 11 H -0.01 0.05 0.08 -0.55 8.40 7.97 1wo7A19 ALA 11 HA -0.00 -0.01 0.61 -0.75 4.34 4.18 1wo7A19 ALA 11 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1wo7A19 ALA 12 H 0.02 0.07 0.23 -0.55 8.40 8.17 1wo7A19 ALA 12 HA 0.01 0.26 0.85 -0.75 4.34 4.70 1wo7A19 ALA 12 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 1wo7A19 ALA 13 H 0.01 -0.15 0.14 -0.55 8.40 7.85 1wo7A19 ALA 13 HA 0.00 0.24 0.55 -0.75 4.34 4.38 1wo7A19 ALA 13 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1wo7A19 ALA 14 H -0.00 0.10 -0.02 -0.55 8.40 7.94 1wo7A19 ALA 14 HA -0.01 0.03 0.24 -0.75 4.34 3.85 1wo7A19 ALA 14 HB3 -0.01 0.05 0.00 -0.04 1.41 1.41 1wo7A19 ASN 15 H 0.01 -0.11 -0.24 -0.55 8.53 7.64 1wo7A19 ASN 15 HA 0.02 0.20 0.74 -0.75 4.76 4.97 1wo7A19 ASN 15 HB2 0.02 -0.04 0.10 -0.04 2.88 2.93 1wo7A19 ASN 15 HB3 0.03 -0.20 0.01 -0.04 2.79 2.59 1wo7A19 ASN 15 HD21 0.02 -0.10 0.02 -0.04 7.03 6.93 1wo7A19 ASN 15 HD22 0.01 0.09 0.00 -0.04 7.74 7.81 1wo7A19 VAL 16 H 0.05 0.30 0.22 -0.55 8.24 8.26 1wo7A19 VAL 16 HA 0.11 -0.02 0.51 -0.75 4.13 3.97 1wo7A19 VAL 16 HB 0.13 0.06 0.15 -0.04 2.12 2.43 1wo7A19 VAL 16 HG13 0.06 0.01 0.09 -0.04 0.97 1.09 1wo7A19 VAL 16 HG23 0.18 0.02 0.04 -0.04 0.95 1.15 1wo7A19 ALA 17 H 0.03 0.10 -0.00 -0.55 8.40 7.99 1wo7A19 ALA 17 HA -0.02 0.14 0.39 -0.75 4.34 4.10 1wo7A19 ALA 17 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1wo7A19 ALA 18 H 0.03 0.01 -0.28 -0.55 8.40 7.61 1wo7A19 ALA 18 HA 0.04 0.10 0.31 -0.75 4.34 4.04 1wo7A19 ALA 18 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 1wo7A19 HIS 19 H 0.04 0.08 -0.89 -0.55 8.41 7.11 1wo7A19 HIS 19 HA -0.28 0.17 0.63 -0.75 4.63 4.39 1wo7A19 HIS 19 HB2 -0.10 -0.05 0.01 -0.04 3.26 3.09 1wo7A19 HIS 19 HB3 -0.09 0.06 0.23 -0.04 3.20 3.35 1wo7A19 HIS 19 HD2 -0.11 -0.11 -0.17 -0.04 6.97 6.53 1wo7A19 HIS 19 HE1 -0.20 -0.10 -0.12 -0.04 7.75 7.29 1wo7A19 ILE 20 H -0.25 0.50 0.19 -0.55 8.25 8.13 1wo7A19 ILE 20 HA -0.85 0.22 0.47 -0.75 4.18 3.26 1wo7A19 ILE 20 HB -0.33 -0.02 0.13 -0.04 1.89 1.64 1wo7A19 ILE 20 HG12 -0.36 -0.03 -0.05 -0.04 1.49 1.00 1wo7A19 ILE 20 HG13 -0.74 0.20 0.20 -0.04 1.21 0.83 1wo7A19 ILE 20 HG23 -0.14 0.02 -0.02 -0.04 0.93 0.75 1wo7A19 ILE 20 HD13 -0.22 -0.02 0.03 -0.04 0.88 0.63 1wo7A19 THR 21 H -0.22 0.34 -0.60 -0.55 8.28 7.25 1wo7A19 THR 21 HA -0.02 -0.01 0.34 -0.75 4.39 3.94 1wo7A19 THR 21 HB -0.00 0.09 0.03 -0.04 4.32 4.39 1wo7A19 THR 21 HG23 0.10 -0.07 -0.12 -0.04 1.22 1.10 1wo7A19 HIS 22 H -0.43 0.42 -0.37 -0.55 8.41 7.48 1wo7A19 HIS 22 HA 0.11 0.15 0.77 -0.75 4.63 4.91 1wo7A19 HIS 22 HB2 0.03 -0.06 0.17 -0.04 3.26 3.36 1wo7A19 HIS 22 HB3 0.02 -0.01 -0.12 -0.04 3.20 3.04 1wo7A19 HIS 22 HD2 -0.02 -0.09 -0.08 -0.04 6.97 6.73 1wo7A19 HIS 22 HE1 -0.00 0.02 0.13 -0.04 7.75 7.85 1wo7A19 CYS 23 H -0.51 0.25 -0.15 -0.55 8.50 7.54 1wo7A19 CYS 23 HA 0.01 0.06 0.97 -0.75 4.58 4.87 1wo7A19 CYS 23 HB2 -0.95 0.13 -0.12 -0.04 2.97 1.98 1wo7A19 CYS 23 HB3 -0.29 -0.03 -0.11 -0.04 2.97 2.50 1wo7A19 TYR 24 H 0.22 -0.02 0.09 -0.55 8.29 8.03 1wo7A19 TYR 24 HA -0.03 0.24 0.85 -0.75 4.56 4.87 1wo7A19 TYR 24 HB2 0.00 -0.09 0.01 -0.04 3.06 2.95 1wo7A19 TYR 24 HB3 -0.02 0.01 -0.04 -0.04 2.98 2.89 1wo7A19 TYR 24 HD2 -0.03 -0.07 -0.20 -0.04 7.15 6.82 1wo7A19 TYR 24 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.68 1wo7A19 LYS 25 H 0.18 0.01 0.08 -0.55 8.42 8.13 1wo7A19 LYS 25 HA -0.12 0.13 0.24 -0.75 4.32 3.82 1wo7A19 LYS 25 HB2 -0.04 -0.00 0.07 -0.04 1.87 1.86 1wo7A19 LYS 25 HB3 0.01 0.25 0.08 -0.04 1.79 2.08 1wo7A19 LYS 25 HG2 0.08 -0.13 -0.25 -0.04 1.46 1.12 1wo7A19 LYS 25 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 1wo7A19 LYS 25 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.59 1wo7A19 LYS 25 HD3 0.03 0.10 -0.12 -0.04 1.68 1.64 1wo7A19 LYS 25 HE2 0.04 -0.05 -0.13 -0.04 2.99 2.81 1wo7A19 LYS 25 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.87