============================================================================= 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 -2.794 1.000 8.485 -99.200 -91.000 TYR 6 0.840 -4.329 3.161 -5.530 -99.200 -91.000 HIS 19 0.900 -1.070 -0.085 0.493 -99.200 -91.000 HIS 22 0.900 2.811 -1.136 -4.753 -99.200 -91.000 TYR 24 0.840 5.401 7.435 -3.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A8 PHE 1 HA 0.08 -0.10 0.22 -0.75 4.62 4.07 1wo7A8 PHE 1 HB2 -0.00 0.07 0.02 -0.04 3.15 3.20 1wo7A8 PHE 1 HB3 -0.03 -0.16 -0.05 -0.04 3.06 2.78 1wo7A8 PHE 1 HD2 0.02 -0.04 0.03 -0.04 7.28 7.25 1wo7A8 PHE 1 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1wo7A8 PHE 1 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1wo7A8 VAL 2 H 0.12 0.10 0.07 -0.55 8.24 7.97 1wo7A8 VAL 2 HA -1.04 0.14 0.33 -0.75 4.13 2.80 1wo7A8 VAL 2 HB 0.05 0.11 0.04 -0.04 2.12 2.28 1wo7A8 VAL 2 HG13 0.01 -0.04 -0.29 -0.04 0.97 0.61 1wo7A8 VAL 2 HG23 -0.04 -0.01 -0.20 -0.04 0.95 0.66 1wo7A8 SER 3 H -0.02 0.03 -0.33 -0.55 8.46 7.59 1wo7A8 SER 3 HA -0.06 0.06 0.38 -0.75 4.49 4.12 1wo7A8 SER 3 HB2 -0.07 -0.04 0.00 -0.04 3.95 3.81 1wo7A8 SER 3 HB3 -0.05 0.08 -0.06 -0.04 3.93 3.86 1wo7A8 THR 4 H -0.01 0.20 -0.52 -0.55 8.28 7.40 1wo7A8 THR 4 HA 0.01 0.18 0.78 -0.75 4.39 4.60 1wo7A8 THR 4 HB 0.11 0.12 0.04 -0.04 4.32 4.55 1wo7A8 THR 4 HG23 0.07 -0.01 0.06 -0.04 1.22 1.29 1wo7A8 CYS 5 H -0.15 0.21 -0.55 -0.55 8.50 7.47 1wo7A8 CYS 5 HA 0.02 0.05 0.37 -0.75 4.58 4.27 1wo7A8 CYS 5 HB2 -0.55 -0.07 0.11 -0.04 2.97 2.43 1wo7A8 CYS 5 HB3 -0.15 0.03 0.01 -0.04 2.97 2.82 1wo7A8 TYR 6 H -0.06 0.03 0.15 -0.55 8.29 7.87 1wo7A8 TYR 6 HA 0.03 0.21 0.74 -0.75 4.56 4.79 1wo7A8 TYR 6 HB2 0.04 -0.01 0.04 -0.04 3.06 3.09 1wo7A8 TYR 6 HB3 0.05 0.07 0.05 -0.04 2.98 3.11 1wo7A8 TYR 6 HD2 0.07 0.07 -0.11 -0.04 7.15 7.15 1wo7A8 TYR 6 HE2 0.07 -0.02 -0.03 -0.04 6.85 6.83 1wo7A8 LEU 7 H -0.89 -0.03 0.09 -0.55 8.37 7.00 1wo7A8 LEU 7 HA -0.03 0.20 0.79 -0.75 4.35 4.56 1wo7A8 LEU 7 HB2 -0.07 0.06 0.06 -0.04 1.64 1.64 1wo7A8 LEU 7 HB3 -0.33 -0.06 0.04 -0.04 1.64 1.24 1wo7A8 LEU 7 HG -0.33 -0.11 0.08 -0.04 1.64 1.24 1wo7A8 LEU 7 HD13 -0.01 0.03 -0.16 -0.04 0.93 0.75 1wo7A8 LEU 7 HD23 -0.27 -0.01 -0.00 -0.04 0.89 0.56 1wo7A8 PRO 8 HA -0.02 0.07 0.39 -0.51 4.44 4.37 1wo7A8 PRO 8 HB2 -0.00 -0.03 0.10 -0.04 2.28 2.29 1wo7A8 PRO 8 HB3 -0.00 0.07 0.10 -0.04 2.02 2.14 1wo7A8 PRO 8 HG2 -0.00 0.03 -0.04 -0.04 2.03 1.98 1wo7A8 PRO 8 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1wo7A8 PRO 8 HD2 -0.00 0.07 0.18 -0.04 3.68 3.89 1wo7A8 PRO 8 HD3 0.01 0.23 0.20 -0.04 3.65 4.05 1wo7A8 LYS 9 H -0.01 0.14 0.13 -0.55 8.42 8.12 1wo7A8 LYS 9 HA 0.00 0.02 0.27 -0.75 4.32 3.85 1wo7A8 LYS 9 HB2 -0.02 0.16 -0.39 -0.04 1.87 1.59 1wo7A8 LYS 9 HB3 -0.01 0.02 0.21 -0.04 1.79 1.96 1wo7A8 LYS 9 HG2 -0.01 0.00 0.03 -0.04 1.46 1.44 1wo7A8 LYS 9 HG3 -0.01 -0.05 -0.02 -0.04 1.46 1.35 1wo7A8 LYS 9 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 1wo7A8 LYS 9 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.62 1wo7A8 LYS 9 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1wo7A8 LYS 9 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1wo7A8 CYS 10 H 0.01 -0.08 -0.26 -0.55 8.50 7.62 1wo7A8 CYS 10 HA 0.12 0.26 0.87 -0.75 4.58 5.08 1wo7A8 CYS 10 HB2 0.04 0.26 -0.12 -0.04 2.97 3.12 1wo7A8 CYS 10 HB3 0.02 -0.03 -0.05 -0.04 2.97 2.87 1wo7A8 ALA 11 H 0.00 0.03 0.04 -0.55 8.40 7.93 1wo7A8 ALA 11 HA 0.01 0.02 0.74 -0.75 4.34 4.36 1wo7A8 ALA 11 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 1wo7A8 ALA 12 H 0.02 0.13 0.14 -0.55 8.40 8.15 1wo7A8 ALA 12 HA 0.01 0.26 0.86 -0.75 4.34 4.72 1wo7A8 ALA 12 HB3 0.02 0.03 -0.05 -0.04 1.41 1.36 1wo7A8 ALA 13 H 0.02 -0.12 0.14 -0.55 8.40 7.89 1wo7A8 ALA 13 HA 0.00 0.26 0.63 -0.75 4.34 4.48 1wo7A8 ALA 13 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1wo7A8 ALA 14 H 0.00 0.09 -0.04 -0.55 8.40 7.91 1wo7A8 ALA 14 HA -0.00 0.03 0.23 -0.75 4.34 3.85 1wo7A8 ALA 14 HB3 -0.01 0.06 0.01 -0.04 1.41 1.44 1wo7A8 ASN 15 H 0.03 -0.10 -0.26 -0.55 8.53 7.65 1wo7A8 ASN 15 HA 0.04 0.18 0.70 -0.75 4.76 4.93 1wo7A8 ASN 15 HB2 0.04 -0.03 0.11 -0.04 2.88 2.96 1wo7A8 ASN 15 HB3 0.04 -0.20 0.02 -0.04 2.79 2.61 1wo7A8 ASN 15 HD21 0.02 -0.04 -0.00 -0.04 7.03 6.97 1wo7A8 ASN 15 HD22 0.02 0.08 -0.01 -0.04 7.74 7.79 1wo7A8 VAL 16 H 0.07 0.29 0.23 -0.55 8.24 8.28 1wo7A8 VAL 16 HA 0.15 -0.01 0.51 -0.75 4.13 4.03 1wo7A8 VAL 16 HB 0.19 0.06 0.16 -0.04 2.12 2.49 1wo7A8 VAL 16 HG13 0.08 0.01 0.10 -0.04 0.97 1.11 1wo7A8 VAL 16 HG23 0.19 0.02 0.03 -0.04 0.95 1.14 1wo7A8 ALA 17 H 0.05 0.11 0.02 -0.55 8.40 8.02 1wo7A8 ALA 17 HA -0.01 0.15 0.39 -0.75 4.34 4.12 1wo7A8 ALA 17 HB3 0.01 0.04 0.06 -0.04 1.41 1.49 1wo7A8 ALA 18 H 0.04 0.00 -0.30 -0.55 8.40 7.60 1wo7A8 ALA 18 HA 0.05 0.09 0.33 -0.75 4.34 4.05 1wo7A8 ALA 18 HB3 0.06 0.03 0.08 -0.04 1.41 1.53 1wo7A8 HIS 19 H 0.08 0.12 -0.87 -0.55 8.41 7.20 1wo7A8 HIS 19 HA -0.17 0.14 0.71 -0.75 4.63 4.56 1wo7A8 HIS 19 HB2 -0.03 -0.04 0.05 -0.04 3.26 3.20 1wo7A8 HIS 19 HB3 -0.02 0.07 0.25 -0.04 3.20 3.46 1wo7A8 HIS 19 HD2 -0.02 -0.10 -0.16 -0.04 6.97 6.64 1wo7A8 HIS 19 HE1 -0.03 -0.11 -0.10 -0.04 7.75 7.47 1wo7A8 ILE 20 H -0.16 0.46 0.19 -0.55 8.25 8.19 1wo7A8 ILE 20 HA -0.58 0.30 0.43 -0.75 4.18 3.58 1wo7A8 ILE 20 HB -0.22 -0.02 0.12 -0.04 1.89 1.72 1wo7A8 ILE 20 HG12 -0.20 -0.07 -0.07 -0.04 1.49 1.11 1wo7A8 ILE 20 HG13 -0.26 0.27 0.17 -0.04 1.21 1.34 1wo7A8 ILE 20 HG23 -0.11 -0.03 -0.01 -0.04 0.93 0.74 1wo7A8 ILE 20 HD13 -0.18 -0.01 0.02 -0.04 0.88 0.67 1wo7A8 THR 21 H -0.16 0.33 -0.54 -0.55 8.28 7.36 1wo7A8 THR 21 HA -0.05 -0.03 0.30 -0.75 4.39 3.86 1wo7A8 THR 21 HB -0.01 0.06 0.03 -0.04 4.32 4.36 1wo7A8 THR 21 HG23 0.06 -0.07 -0.12 -0.04 1.22 1.05 1wo7A8 HIS 22 H -0.36 0.23 -0.25 -0.55 8.41 7.49 1wo7A8 HIS 22 HA 0.12 0.17 0.86 -0.75 4.63 5.02 1wo7A8 HIS 22 HB2 0.03 -0.06 0.05 -0.04 3.26 3.25 1wo7A8 HIS 22 HB3 0.03 -0.03 -0.02 -0.04 3.20 3.14 1wo7A8 HIS 22 HD2 0.02 -0.10 -0.24 -0.04 6.97 6.60 1wo7A8 HIS 22 HE1 0.03 0.03 0.16 -0.04 7.75 7.92 1wo7A8 CYS 23 H -0.65 0.43 0.05 -0.55 8.50 7.79 1wo7A8 CYS 23 HA 0.15 -0.06 0.56 -0.75 4.58 4.48 1wo7A8 CYS 23 HB2 -0.77 0.15 -0.07 -0.04 2.97 2.23 1wo7A8 CYS 23 HB3 -0.10 -0.02 -0.11 -0.04 2.97 2.70 1wo7A8 TYR 24 H 0.30 0.09 0.19 -0.55 8.29 8.32 1wo7A8 TYR 24 HA -0.05 0.22 0.59 -0.75 4.56 4.56 1wo7A8 TYR 24 HB2 0.02 -0.09 0.20 -0.04 3.06 3.14 1wo7A8 TYR 24 HB3 -0.01 -0.01 -0.00 -0.04 2.98 2.92 1wo7A8 TYR 24 HD2 -0.01 0.01 -0.22 -0.04 7.15 6.89 1wo7A8 TYR 24 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 1wo7A8 LYS 25 H 0.17 0.03 0.04 -0.55 8.42 8.11 1wo7A8 LYS 25 HA 0.05 0.26 0.58 -0.75 4.32 4.45 1wo7A8 LYS 25 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.89 1wo7A8 LYS 25 HB3 -0.00 0.04 0.05 -0.04 1.79 1.84 1wo7A8 LYS 25 HG2 0.11 -0.08 -0.10 -0.04 1.46 1.34 1wo7A8 LYS 25 HG3 0.03 0.01 0.01 -0.04 1.46 1.46 1wo7A8 LYS 25 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1wo7A8 LYS 25 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1wo7A8 LYS 25 HE2 0.05 0.03 -0.35 -0.04 2.99 2.67 1wo7A8 LYS 25 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89