============================================================================= 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 -2.617 1.521 8.347 -99.200 -91.000 TYR 6 0.840 -4.726 3.450 -4.650 -99.200 -91.000 HIS 19 0.900 -1.122 -0.190 0.569 -99.200 -91.000 HIS 22 0.900 2.684 -1.956 -4.759 -99.200 -91.000 TYR 24 0.840 5.444 5.561 -2.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A18 PHE 1 HA 0.09 -0.08 0.23 -0.75 4.62 4.10 1wo7A18 PHE 1 HB2 0.00 0.10 0.03 -0.04 3.15 3.24 1wo7A18 PHE 1 HB3 -0.04 -0.19 -0.05 -0.04 3.06 2.73 1wo7A18 PHE 1 HD2 0.01 -0.04 0.04 -0.04 7.28 7.25 1wo7A18 PHE 1 HE2 0.01 0.02 0.02 -0.04 7.38 7.39 1wo7A18 PHE 1 HZ 0.01 0.03 0.02 -0.04 7.32 7.33 1wo7A18 VAL 2 H 0.08 0.10 0.11 -0.55 8.24 7.98 1wo7A18 VAL 2 HA -1.23 0.13 0.37 -0.75 4.13 2.65 1wo7A18 VAL 2 HB -0.00 0.01 0.13 -0.04 2.12 2.21 1wo7A18 VAL 2 HG13 0.03 0.00 -0.21 -0.04 0.97 0.75 1wo7A18 VAL 2 HG23 -0.08 -0.00 -0.07 -0.04 0.95 0.75 1wo7A18 SER 3 H 0.02 0.01 -0.32 -0.55 8.46 7.62 1wo7A18 SER 3 HA -0.06 0.11 0.41 -0.75 4.49 4.19 1wo7A18 SER 3 HB2 -0.06 0.06 -0.08 -0.04 3.95 3.82 1wo7A18 SER 3 HB3 -0.05 0.04 0.05 -0.04 3.93 3.93 1wo7A18 THR 4 H -0.02 0.17 -0.49 -0.55 8.28 7.39 1wo7A18 THR 4 HA -0.00 0.20 0.80 -0.75 4.39 4.64 1wo7A18 THR 4 HB 0.09 0.09 0.05 -0.04 4.32 4.52 1wo7A18 THR 4 HG23 0.05 -0.01 0.07 -0.04 1.22 1.30 1wo7A18 CYS 5 H -0.16 0.16 -0.53 -0.55 8.50 7.41 1wo7A18 CYS 5 HA -0.06 0.03 0.38 -0.75 4.58 4.17 1wo7A18 CYS 5 HB2 -0.63 -0.10 0.08 -0.04 2.97 2.29 1wo7A18 CYS 5 HB3 -0.19 0.06 -0.04 -0.04 2.97 2.77 1wo7A18 TYR 6 H -0.47 -0.00 0.15 -0.55 8.29 7.41 1wo7A18 TYR 6 HA 0.02 0.22 0.85 -0.75 4.56 4.89 1wo7A18 TYR 6 HB2 0.03 -0.02 -0.02 -0.04 3.06 3.01 1wo7A18 TYR 6 HB3 0.03 0.07 0.01 -0.04 2.98 3.04 1wo7A18 TYR 6 HD2 0.05 0.08 -0.04 -0.04 7.15 7.20 1wo7A18 TYR 6 HE2 0.04 0.04 -0.04 -0.04 6.85 6.85 1wo7A18 LEU 7 H -0.88 -0.05 0.13 -0.55 8.37 7.02 1wo7A18 LEU 7 HA 0.06 0.12 0.57 -0.75 4.35 4.34 1wo7A18 LEU 7 HB2 0.02 0.06 0.06 -0.04 1.64 1.74 1wo7A18 LEU 7 HB3 0.06 -0.06 0.09 -0.04 1.64 1.69 1wo7A18 LEU 7 HG -0.51 -0.16 0.10 -0.04 1.64 1.02 1wo7A18 LEU 7 HD13 0.09 -0.00 -0.20 -0.04 0.93 0.77 1wo7A18 LEU 7 HD23 -0.06 0.00 0.02 -0.04 0.89 0.81 1wo7A18 PRO 8 HA -0.00 0.12 0.36 -0.51 4.44 4.41 1wo7A18 PRO 8 HB2 0.00 -0.08 0.14 -0.04 2.28 2.30 1wo7A18 PRO 8 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1wo7A18 PRO 8 HG2 0.01 0.03 -0.04 -0.04 2.03 1.99 1wo7A18 PRO 8 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1wo7A18 PRO 8 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 1wo7A18 PRO 8 HD3 0.04 0.20 0.20 -0.04 3.65 4.04 1wo7A18 LYS 9 H 0.00 0.13 0.12 -0.55 8.42 8.13 1wo7A18 LYS 9 HA 0.00 -0.00 0.31 -0.75 4.32 3.87 1wo7A18 LYS 9 HB2 -0.02 0.15 -0.41 -0.04 1.87 1.54 1wo7A18 LYS 9 HB3 -0.05 -0.01 0.23 -0.04 1.79 1.92 1wo7A18 LYS 9 HG2 -0.04 0.01 0.00 -0.04 1.46 1.39 1wo7A18 LYS 9 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 1wo7A18 LYS 9 HD2 -0.00 -0.12 -0.08 -0.04 1.69 1.45 1wo7A18 LYS 9 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.57 1wo7A18 LYS 9 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1wo7A18 LYS 9 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1wo7A18 CYS 10 H 0.02 0.09 -0.28 -0.55 8.50 7.78 1wo7A18 CYS 10 HA 0.11 0.16 0.82 -0.75 4.58 4.91 1wo7A18 CYS 10 HB2 0.02 0.26 -0.17 -0.04 2.97 3.04 1wo7A18 CYS 10 HB3 -0.02 -0.02 -0.09 -0.04 2.97 2.80 1wo7A18 ALA 11 H 0.03 0.18 0.06 -0.55 8.40 8.12 1wo7A18 ALA 11 HA 0.00 -0.11 0.30 -0.75 4.34 3.77 1wo7A18 ALA 11 HB3 -0.03 0.06 -0.03 -0.04 1.41 1.37 1wo7A18 ALA 12 H 0.02 0.10 -0.22 -0.55 8.40 7.76 1wo7A18 ALA 12 HA 0.01 0.18 0.29 -0.75 4.34 4.06 1wo7A18 ALA 12 HB3 0.01 0.02 -0.03 -0.04 1.41 1.38 1wo7A18 ALA 13 H 0.01 -0.12 -0.30 -0.55 8.40 7.44 1wo7A18 ALA 13 HA 0.00 0.30 0.69 -0.75 4.34 4.58 1wo7A18 ALA 13 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1wo7A18 ALA 14 H 0.00 0.30 -0.31 -0.55 8.40 7.85 1wo7A18 ALA 14 HA 0.00 0.06 0.23 -0.75 4.34 3.88 1wo7A18 ALA 14 HB3 0.00 0.06 0.01 -0.04 1.41 1.45 1wo7A18 ASN 15 H 0.01 -0.10 -0.35 -0.55 8.53 7.55 1wo7A18 ASN 15 HA 0.02 0.23 0.81 -0.75 4.76 5.07 1wo7A18 ASN 15 HB2 0.02 0.10 -0.06 -0.04 2.88 2.89 1wo7A18 ASN 15 HB3 0.02 -0.15 0.05 -0.04 2.79 2.68 1wo7A18 ASN 15 HD21 0.01 0.01 -0.01 -0.04 7.03 7.00 1wo7A18 ASN 15 HD22 0.01 0.09 -0.00 -0.04 7.74 7.80 1wo7A18 VAL 16 H 0.04 0.31 0.19 -0.55 8.24 8.22 1wo7A18 VAL 16 HA 0.07 0.03 0.49 -0.75 4.13 3.97 1wo7A18 VAL 16 HB 0.10 0.08 0.15 -0.04 2.12 2.42 1wo7A18 VAL 16 HG13 0.02 0.01 0.09 -0.04 0.97 1.04 1wo7A18 VAL 16 HG23 -0.03 0.00 0.04 -0.04 0.95 0.92 1wo7A18 ALA 17 H 0.00 0.12 -0.03 -0.55 8.40 7.95 1wo7A18 ALA 17 HA -0.05 0.14 0.39 -0.75 4.34 4.06 1wo7A18 ALA 17 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1wo7A18 ALA 18 H 0.01 0.02 -0.33 -0.55 8.40 7.55 1wo7A18 ALA 18 HA 0.02 0.12 0.32 -0.75 4.34 4.05 1wo7A18 ALA 18 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 1wo7A18 HIS 19 H 0.02 0.17 -0.81 -0.55 8.41 7.24 1wo7A18 HIS 19 HA -0.30 0.14 0.69 -0.75 4.63 4.40 1wo7A18 HIS 19 HB2 -0.11 -0.10 0.12 -0.04 3.26 3.13 1wo7A18 HIS 19 HB3 -0.11 0.12 0.29 -0.04 3.20 3.45 1wo7A18 HIS 19 HD2 -0.13 -0.14 -0.07 -0.04 6.97 6.58 1wo7A18 HIS 19 HE1 -0.22 -0.06 -0.10 -0.04 7.75 7.32 1wo7A18 ILE 20 H -0.28 0.44 0.19 -0.55 8.25 8.05 1wo7A18 ILE 20 HA -0.83 0.25 0.43 -0.75 4.18 3.27 1wo7A18 ILE 20 HB -0.31 -0.01 0.14 -0.04 1.89 1.66 1wo7A18 ILE 20 HG12 -0.21 -0.03 -0.08 -0.04 1.49 1.13 1wo7A18 ILE 20 HG13 -0.44 0.14 0.12 -0.04 1.21 1.00 1wo7A18 ILE 20 HG23 -0.16 -0.01 0.01 -0.04 0.93 0.72 1wo7A18 ILE 20 HD13 -0.13 -0.01 0.03 -0.04 0.88 0.73 1wo7A18 THR 21 H -0.28 0.32 -0.62 -0.55 8.28 7.15 1wo7A18 THR 21 HA -0.11 -0.00 0.33 -0.75 4.39 3.84 1wo7A18 THR 21 HB -0.05 0.10 0.03 -0.04 4.32 4.37 1wo7A18 THR 21 HG23 0.05 -0.07 -0.11 -0.04 1.22 1.05 1wo7A18 HIS 22 H -0.57 0.42 -0.34 -0.55 8.41 7.38 1wo7A18 HIS 22 HA -0.08 0.16 0.81 -0.75 4.63 4.76 1wo7A18 HIS 22 HB2 -0.03 -0.05 0.17 -0.04 3.26 3.30 1wo7A18 HIS 22 HB3 -0.05 -0.02 -0.10 -0.04 3.20 2.99 1wo7A18 HIS 22 HD2 -0.07 -0.09 -0.10 -0.04 6.97 6.67 1wo7A18 HIS 22 HE1 -0.03 -0.04 0.15 -0.04 7.75 7.79 1wo7A18 CYS 23 H -0.76 0.22 -0.24 -0.55 8.50 7.18 1wo7A18 CYS 23 HA -0.18 0.10 0.92 -0.75 4.58 4.67 1wo7A18 CYS 23 HB2 -1.03 0.10 -0.11 -0.04 2.97 1.89 1wo7A18 CYS 23 HB3 -0.40 -0.01 -0.01 -0.04 2.97 2.52 1wo7A18 TYR 24 H 0.03 0.09 -0.08 -0.55 8.29 7.79 1wo7A18 TYR 24 HA -0.04 0.25 0.90 -0.75 4.56 4.92 1wo7A18 TYR 24 HB2 0.00 -0.14 0.11 -0.04 3.06 2.99 1wo7A18 TYR 24 HB3 -0.01 0.02 -0.01 -0.04 2.98 2.94 1wo7A18 TYR 24 HD2 -0.03 -0.03 -0.06 -0.04 7.15 6.99 1wo7A18 TYR 24 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.73 1wo7A18 LYS 25 H 0.20 0.05 0.04 -0.55 8.42 8.15 1wo7A18 LYS 25 HA 0.08 0.14 0.21 -0.75 4.32 3.99 1wo7A18 LYS 25 HB2 0.03 -0.01 0.06 -0.04 1.87 1.92 1wo7A18 LYS 25 HB3 0.07 0.27 -0.00 -0.04 1.79 2.08 1wo7A18 LYS 25 HG2 0.08 -0.03 -0.30 -0.04 1.46 1.18 1wo7A18 LYS 25 HG3 0.05 -0.02 -0.03 -0.04 1.46 1.43 1wo7A18 LYS 25 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1wo7A18 LYS 25 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.64 1wo7A18 LYS 25 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1wo7A18 LYS 25 HE3 0.04 0.09 -0.06 -0.04 2.99 3.02