============================================================================= 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 -2.983 1.685 8.489 -99.200 -91.000 TYR 6 0.840 -6.641 3.026 -5.364 -99.200 -91.000 HIS 19 0.900 -0.949 -0.165 0.493 -99.200 -91.000 HIS 22 0.900 3.037 -0.980 -4.786 -99.200 -91.000 TYR 24 0.840 5.121 6.582 -0.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A4 PHE 1 HA 0.03 -0.11 0.23 -0.75 4.62 4.02 1wo7A4 PHE 1 HB2 -0.01 0.06 0.04 -0.04 3.15 3.20 1wo7A4 PHE 1 HB3 -0.04 -0.12 -0.04 -0.04 3.06 2.82 1wo7A4 PHE 1 HD2 -0.00 -0.02 0.02 -0.04 7.28 7.24 1wo7A4 PHE 1 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1wo7A4 PHE 1 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 1wo7A4 VAL 2 H 0.05 0.09 0.06 -0.55 8.24 7.89 1wo7A4 VAL 2 HA -0.89 0.15 0.35 -0.75 4.13 2.99 1wo7A4 VAL 2 HB -0.03 0.05 -0.16 -0.04 2.12 1.95 1wo7A4 VAL 2 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 1wo7A4 VAL 2 HG23 -0.08 -0.01 -0.18 -0.04 0.95 0.64 1wo7A4 SER 3 H -0.01 0.02 -0.17 -0.55 8.46 7.75 1wo7A4 SER 3 HA -0.06 0.10 0.34 -0.75 4.49 4.12 1wo7A4 SER 3 HB2 -0.02 -0.08 0.06 -0.04 3.95 3.87 1wo7A4 SER 3 HB3 -0.05 0.06 -0.11 -0.04 3.93 3.79 1wo7A4 THR 4 H -0.01 0.03 -0.61 -0.55 8.28 7.14 1wo7A4 THR 4 HA 0.01 0.04 0.38 -0.75 4.39 4.07 1wo7A4 THR 4 HB 0.12 0.26 -0.00 -0.04 4.32 4.66 1wo7A4 THR 4 HG23 0.10 -0.02 -0.01 -0.04 1.22 1.26 1wo7A4 CYS 5 H -0.25 0.20 -0.46 -0.55 8.50 7.43 1wo7A4 CYS 5 HA -0.10 -0.07 0.37 -0.75 4.58 4.02 1wo7A4 CYS 5 HB2 -0.72 -0.06 0.13 -0.04 2.97 2.28 1wo7A4 CYS 5 HB3 -0.21 0.03 0.06 -0.04 2.97 2.81 1wo7A4 TYR 6 H -0.44 0.03 0.21 -0.55 8.29 7.54 1wo7A4 TYR 6 HA 0.01 0.18 0.66 -0.75 4.56 4.65 1wo7A4 TYR 6 HB2 0.02 -0.04 0.02 -0.04 3.06 3.02 1wo7A4 TYR 6 HB3 0.02 0.06 0.09 -0.04 2.98 3.11 1wo7A4 TYR 6 HD2 0.04 0.07 -0.01 -0.04 7.15 7.20 1wo7A4 TYR 6 HE2 0.05 0.02 0.03 -0.04 6.85 6.92 1wo7A4 LEU 7 H -0.80 -0.02 0.09 -0.55 8.37 7.09 1wo7A4 LEU 7 HA 0.09 0.10 0.54 -0.75 4.35 4.32 1wo7A4 LEU 7 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 1wo7A4 LEU 7 HB3 0.04 -0.06 0.10 -0.04 1.64 1.69 1wo7A4 LEU 7 HG -0.33 -0.13 0.08 -0.04 1.64 1.23 1wo7A4 LEU 7 HD13 0.02 -0.01 -0.20 -0.04 0.93 0.70 1wo7A4 LEU 7 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 1wo7A4 PRO 8 HA 0.00 0.08 0.38 -0.51 4.44 4.40 1wo7A4 PRO 8 HB2 0.01 -0.09 0.14 -0.04 2.28 2.30 1wo7A4 PRO 8 HB3 0.01 0.07 0.12 -0.04 2.02 2.19 1wo7A4 PRO 8 HG2 0.02 0.03 -0.04 -0.04 2.03 2.00 1wo7A4 PRO 8 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1wo7A4 PRO 8 HD2 0.04 0.06 0.17 -0.04 3.68 3.91 1wo7A4 PRO 8 HD3 0.05 0.21 0.22 -0.04 3.65 4.08 1wo7A4 LYS 9 H 0.01 0.12 0.11 -0.55 8.42 8.11 1wo7A4 LYS 9 HA 0.01 -0.00 0.26 -0.75 4.32 3.84 1wo7A4 LYS 9 HB2 0.00 0.23 0.09 -0.04 1.87 2.15 1wo7A4 LYS 9 HB3 -0.00 -0.02 0.15 -0.04 1.79 1.88 1wo7A4 LYS 9 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 1wo7A4 LYS 9 HG3 0.01 -0.06 -0.44 -0.04 1.46 0.93 1wo7A4 LYS 9 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 1wo7A4 LYS 9 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.63 1wo7A4 LYS 9 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1wo7A4 LYS 9 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1wo7A4 CYS 10 H 0.02 -0.10 -0.21 -0.55 8.50 7.66 1wo7A4 CYS 10 HA 0.13 0.24 0.78 -0.75 4.58 4.98 1wo7A4 CYS 10 HB2 0.08 0.23 -0.29 -0.04 2.97 2.94 1wo7A4 CYS 10 HB3 0.03 -0.03 -0.07 -0.04 2.97 2.85 1wo7A4 ALA 11 H 0.00 0.13 0.03 -0.55 8.40 8.02 1wo7A4 ALA 11 HA 0.00 0.01 0.70 -0.75 4.34 4.31 1wo7A4 ALA 11 HB3 -0.03 0.05 0.06 -0.04 1.41 1.45 1wo7A4 ALA 12 H 0.02 0.19 0.15 -0.55 8.40 8.21 1wo7A4 ALA 12 HA 0.01 0.25 0.86 -0.75 4.34 4.70 1wo7A4 ALA 12 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 1wo7A4 ALA 13 H 0.01 -0.09 0.14 -0.55 8.40 7.91 1wo7A4 ALA 13 HA 0.01 0.28 0.69 -0.75 4.34 4.57 1wo7A4 ALA 13 HB3 0.01 0.03 0.06 -0.04 1.41 1.48 1wo7A4 ALA 14 H 0.01 0.10 -0.09 -0.55 8.40 7.87 1wo7A4 ALA 14 HA 0.00 0.03 0.24 -0.75 4.34 3.86 1wo7A4 ALA 14 HB3 0.01 0.05 0.00 -0.04 1.41 1.42 1wo7A4 ASN 15 H 0.02 -0.08 -0.29 -0.55 8.53 7.63 1wo7A4 ASN 15 HA 0.02 0.19 0.73 -0.75 4.76 4.94 1wo7A4 ASN 15 HB2 0.02 0.03 0.02 -0.04 2.88 2.91 1wo7A4 ASN 15 HB3 0.02 -0.08 0.12 -0.04 2.79 2.81 1wo7A4 ASN 15 HD21 0.01 -0.16 0.02 -0.04 7.03 6.86 1wo7A4 ASN 15 HD22 0.01 0.11 0.02 -0.04 7.74 7.84 1wo7A4 VAL 16 H 0.02 0.32 0.22 -0.55 8.24 8.24 1wo7A4 VAL 16 HA 0.06 0.01 0.43 -0.75 4.13 3.88 1wo7A4 VAL 16 HB 0.02 0.03 0.17 -0.04 2.12 2.30 1wo7A4 VAL 16 HG13 -0.04 0.03 0.07 -0.04 0.97 1.00 1wo7A4 VAL 16 HG23 -0.13 0.01 0.01 -0.04 0.95 0.80 1wo7A4 ALA 17 H -0.01 0.09 -0.07 -0.55 8.40 7.86 1wo7A4 ALA 17 HA -0.06 0.15 0.38 -0.75 4.34 4.06 1wo7A4 ALA 17 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 1wo7A4 ALA 18 H 0.01 0.01 -0.25 -0.55 8.40 7.63 1wo7A4 ALA 18 HA 0.03 0.08 0.34 -0.75 4.34 4.04 1wo7A4 ALA 18 HB3 0.04 0.01 0.08 -0.04 1.41 1.51 1wo7A4 HIS 19 H 0.04 0.09 -0.87 -0.55 8.41 7.14 1wo7A4 HIS 19 HA -0.18 0.15 0.69 -0.75 4.63 4.54 1wo7A4 HIS 19 HB2 -0.06 -0.06 -0.02 -0.04 3.26 3.08 1wo7A4 HIS 19 HB3 -0.08 0.03 0.18 -0.04 3.20 3.28 1wo7A4 HIS 19 HD2 -0.11 -0.10 -0.31 -0.04 6.97 6.41 1wo7A4 HIS 19 HE1 -0.12 -0.05 -0.11 -0.04 7.75 7.43 1wo7A4 ILE 20 H -0.23 0.55 0.19 -0.55 8.25 8.21 1wo7A4 ILE 20 HA -0.71 0.22 0.41 -0.75 4.18 3.35 1wo7A4 ILE 20 HB -0.34 -0.02 0.10 -0.04 1.89 1.60 1wo7A4 ILE 20 HG12 -0.37 -0.10 0.00 -0.04 1.49 0.98 1wo7A4 ILE 20 HG13 -0.46 0.02 -0.03 -0.04 1.21 0.70 1wo7A4 ILE 20 HG23 -0.16 0.01 -0.03 -0.04 0.93 0.71 1wo7A4 ILE 20 HD13 -0.74 0.01 0.09 -0.04 0.88 0.20 1wo7A4 THR 21 H -0.17 0.31 -0.58 -0.55 8.28 7.28 1wo7A4 THR 21 HA 0.02 -0.04 0.31 -0.75 4.39 3.93 1wo7A4 THR 21 HB -0.00 0.08 0.03 -0.04 4.32 4.39 1wo7A4 THR 21 HG23 0.07 -0.04 -0.10 -0.04 1.22 1.12 1wo7A4 HIS 22 H -0.38 0.22 -0.22 -0.55 8.41 7.49 1wo7A4 HIS 22 HA 0.04 0.16 0.88 -0.75 4.63 4.95 1wo7A4 HIS 22 HB2 0.01 -0.05 0.05 -0.04 3.26 3.23 1wo7A4 HIS 22 HB3 0.01 -0.05 -0.02 -0.04 3.20 3.09 1wo7A4 HIS 22 HD2 0.00 -0.07 -0.21 -0.04 6.97 6.65 1wo7A4 HIS 22 HE1 0.02 0.02 0.18 -0.04 7.75 7.93 1wo7A4 CYS 23 H -0.68 0.36 0.10 -0.55 8.50 7.72 1wo7A4 CYS 23 HA 0.02 -0.00 0.57 -0.75 4.58 4.41 1wo7A4 CYS 23 HB2 -0.85 0.12 -0.07 -0.04 2.97 2.13 1wo7A4 CYS 23 HB3 -0.27 0.01 -0.09 -0.04 2.97 2.58 1wo7A4 TYR 24 H 0.12 0.16 0.24 -0.55 8.29 8.27 1wo7A4 TYR 24 HA -0.07 0.16 0.70 -0.75 4.56 4.59 1wo7A4 TYR 24 HB2 -0.02 0.04 -0.06 -0.04 3.06 2.98 1wo7A4 TYR 24 HB3 -0.02 -0.12 0.03 -0.04 2.98 2.83 1wo7A4 TYR 24 HD2 -0.06 -0.08 -0.50 -0.04 7.15 6.46 1wo7A4 TYR 24 HE2 -0.06 0.07 -0.05 -0.04 6.85 6.77 1wo7A4 LYS 25 H 0.11 0.08 0.05 -0.55 8.42 8.10 1wo7A4 LYS 25 HA 0.07 0.03 0.20 -0.75 4.32 3.87 1wo7A4 LYS 25 HB2 0.10 0.19 -0.31 -0.04 1.87 1.81 1wo7A4 LYS 25 HB3 0.07 0.00 0.11 -0.04 1.79 1.93 1wo7A4 LYS 25 HG2 0.10 -0.03 -0.03 -0.04 1.46 1.46 1wo7A4 LYS 25 HG3 0.07 0.02 -0.06 -0.04 1.46 1.45 1wo7A4 LYS 25 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 1wo7A4 LYS 25 HD3 0.05 0.00 0.04 -0.04 1.68 1.73 1wo7A4 LYS 25 HE2 0.04 0.00 0.00 -0.04 2.99 3.00 1wo7A4 LYS 25 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99