============================================================================= 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 -3.094 0.902 8.472 -99.200 -91.000 TYR 6 0.840 -4.122 3.145 -5.190 -99.200 -91.000 HIS 19 0.900 -1.079 -0.108 0.475 -99.200 -91.000 HIS 22 0.900 2.820 -1.217 -4.707 -99.200 -91.000 TYR 24 0.840 4.853 6.734 -1.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A5 PHE 1 HA 0.04 -0.13 0.23 -0.75 4.62 4.00 1wo7A5 PHE 1 HB2 0.00 0.12 0.03 -0.04 3.15 3.26 1wo7A5 PHE 1 HB3 -0.05 -0.18 -0.07 -0.04 3.06 2.72 1wo7A5 PHE 1 HD2 -0.00 -0.05 0.02 -0.04 7.28 7.21 1wo7A5 PHE 1 HE2 -0.00 0.02 0.01 -0.04 7.38 7.36 1wo7A5 PHE 1 HZ -0.00 0.03 0.00 -0.04 7.32 7.31 1wo7A5 VAL 2 H 0.10 0.08 0.08 -0.55 8.24 7.95 1wo7A5 VAL 2 HA -1.06 0.14 0.35 -0.75 4.13 2.80 1wo7A5 VAL 2 HB 0.02 0.15 0.10 -0.04 2.12 2.35 1wo7A5 VAL 2 HG13 0.01 -0.06 -0.21 -0.04 0.97 0.67 1wo7A5 VAL 2 HG23 -0.07 -0.01 -0.13 -0.04 0.95 0.70 1wo7A5 SER 3 H -0.02 0.01 -0.35 -0.55 8.46 7.55 1wo7A5 SER 3 HA -0.08 0.08 0.39 -0.75 4.49 4.13 1wo7A5 SER 3 HB2 -0.08 -0.07 0.03 -0.04 3.95 3.78 1wo7A5 SER 3 HB3 -0.14 0.03 -0.05 -0.04 3.93 3.73 1wo7A5 THR 4 H -0.04 0.19 -0.49 -0.55 8.28 7.39 1wo7A5 THR 4 HA -0.02 0.20 0.80 -0.75 4.39 4.61 1wo7A5 THR 4 HB 0.09 0.08 0.05 -0.04 4.32 4.50 1wo7A5 THR 4 HG23 0.04 -0.01 0.06 -0.04 1.22 1.27 1wo7A5 CYS 5 H -0.17 0.20 -0.54 -0.55 8.50 7.44 1wo7A5 CYS 5 HA -0.02 0.03 0.37 -0.75 4.58 4.20 1wo7A5 CYS 5 HB2 -0.60 -0.08 0.10 -0.04 2.97 2.35 1wo7A5 CYS 5 HB3 -0.17 0.04 0.01 -0.04 2.97 2.80 1wo7A5 TYR 6 H -0.18 0.01 0.14 -0.55 8.29 7.72 1wo7A5 TYR 6 HA 0.03 0.20 0.75 -0.75 4.56 4.79 1wo7A5 TYR 6 HB2 0.04 -0.01 0.02 -0.04 3.06 3.07 1wo7A5 TYR 6 HB3 0.05 0.05 0.04 -0.04 2.98 3.08 1wo7A5 TYR 6 HD2 0.07 0.04 -0.07 -0.04 7.15 7.15 1wo7A5 TYR 6 HE2 0.06 -0.03 -0.02 -0.04 6.85 6.82 1wo7A5 LEU 7 H -1.09 -0.04 0.11 -0.55 8.37 6.80 1wo7A5 LEU 7 HA 0.02 0.16 0.64 -0.75 4.35 4.42 1wo7A5 LEU 7 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 1wo7A5 LEU 7 HB3 -0.09 -0.05 0.08 -0.04 1.64 1.54 1wo7A5 LEU 7 HG -0.48 -0.15 0.08 -0.04 1.64 1.05 1wo7A5 LEU 7 HD13 0.01 -0.00 -0.26 -0.04 0.93 0.64 1wo7A5 LEU 7 HD23 -0.06 -0.01 -0.00 -0.04 0.89 0.78 1wo7A5 PRO 8 HA -0.02 0.07 0.40 -0.51 4.44 4.38 1wo7A5 PRO 8 HB2 -0.00 -0.02 0.06 -0.04 2.28 2.28 1wo7A5 PRO 8 HB3 -0.00 0.06 0.09 -0.04 2.02 2.14 1wo7A5 PRO 8 HG2 0.00 0.03 -0.02 -0.04 2.03 2.00 1wo7A5 PRO 8 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1wo7A5 PRO 8 HD2 0.02 0.07 0.18 -0.04 3.68 3.91 1wo7A5 PRO 8 HD3 0.02 0.22 0.22 -0.04 3.65 4.07 1wo7A5 LYS 9 H -0.01 0.12 0.12 -0.55 8.42 8.10 1wo7A5 LYS 9 HA -0.00 0.01 0.27 -0.75 4.32 3.84 1wo7A5 LYS 9 HB2 -0.01 0.18 -0.34 -0.04 1.87 1.66 1wo7A5 LYS 9 HB3 -0.02 0.01 0.23 -0.04 1.79 1.97 1wo7A5 LYS 9 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.37 1wo7A5 LYS 9 HG3 -0.01 0.02 -0.07 -0.04 1.46 1.36 1wo7A5 LYS 9 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1wo7A5 LYS 9 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 1wo7A5 LYS 9 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1wo7A5 LYS 9 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1wo7A5 CYS 10 H 0.00 -0.07 -0.10 -0.55 8.50 7.78 1wo7A5 CYS 10 HA 0.10 0.27 0.88 -0.75 4.58 5.08 1wo7A5 CYS 10 HB2 0.03 0.23 -0.19 -0.04 2.97 2.99 1wo7A5 CYS 10 HB3 0.00 -0.04 -0.03 -0.04 2.97 2.86 1wo7A5 ALA 11 H -0.01 0.06 0.08 -0.55 8.40 7.99 1wo7A5 ALA 11 HA 0.00 0.03 0.82 -0.75 4.34 4.44 1wo7A5 ALA 11 HB3 -0.03 0.04 0.07 -0.04 1.41 1.44 1wo7A5 ALA 12 H 0.01 0.12 0.13 -0.55 8.40 8.11 1wo7A5 ALA 12 HA 0.00 0.26 0.87 -0.75 4.34 4.72 1wo7A5 ALA 12 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 1wo7A5 ALA 13 H 0.01 -0.08 0.08 -0.55 8.40 7.86 1wo7A5 ALA 13 HA 0.00 0.25 0.67 -0.75 4.34 4.51 1wo7A5 ALA 13 HB3 0.01 0.02 -0.02 -0.04 1.41 1.37 1wo7A5 ALA 14 H 0.00 0.04 -0.10 -0.55 8.40 7.79 1wo7A5 ALA 14 HA -0.00 -0.02 0.30 -0.75 4.34 3.86 1wo7A5 ALA 14 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 1wo7A5 ASN 15 H 0.02 0.13 0.03 -0.55 8.53 8.16 1wo7A5 ASN 15 HA 0.03 0.21 0.88 -0.75 4.76 5.13 1wo7A5 ASN 15 HB2 0.02 0.04 -0.23 -0.04 2.88 2.67 1wo7A5 ASN 15 HB3 0.03 -0.07 0.05 -0.04 2.79 2.76 1wo7A5 ASN 15 HD21 0.02 -0.12 0.01 -0.04 7.03 6.90 1wo7A5 ASN 15 HD22 0.01 0.12 0.02 -0.04 7.74 7.85 1wo7A5 VAL 16 H 0.05 0.27 0.15 -0.55 8.24 8.16 1wo7A5 VAL 16 HA 0.11 -0.01 0.59 -0.75 4.13 4.06 1wo7A5 VAL 16 HB 0.13 0.03 0.14 -0.04 2.12 2.37 1wo7A5 VAL 16 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 1wo7A5 VAL 16 HG23 -0.06 0.02 0.02 -0.04 0.95 0.88 1wo7A5 ALA 17 H 0.01 0.10 0.03 -0.55 8.40 7.99 1wo7A5 ALA 17 HA -0.06 0.15 0.41 -0.75 4.34 4.08 1wo7A5 ALA 17 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1wo7A5 ALA 18 H 0.01 0.02 -0.24 -0.55 8.40 7.64 1wo7A5 ALA 18 HA 0.02 0.10 0.33 -0.75 4.34 4.03 1wo7A5 ALA 18 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 1wo7A5 HIS 19 H 0.03 0.04 -0.93 -0.55 8.41 7.02 1wo7A5 HIS 19 HA -0.22 0.15 0.69 -0.75 4.63 4.50 1wo7A5 HIS 19 HB2 -0.07 -0.04 0.06 -0.04 3.26 3.17 1wo7A5 HIS 19 HB3 -0.08 0.03 0.27 -0.04 3.20 3.38 1wo7A5 HIS 19 HD2 -0.08 -0.08 -0.15 -0.04 6.97 6.61 1wo7A5 HIS 19 HE1 -0.10 -0.11 -0.11 -0.04 7.75 7.39 1wo7A5 ILE 20 H -0.25 0.54 0.21 -0.55 8.25 8.20 1wo7A5 ILE 20 HA -0.80 0.18 0.41 -0.75 4.18 3.21 1wo7A5 ILE 20 HB -0.32 -0.03 0.11 -0.04 1.89 1.61 1wo7A5 ILE 20 HG12 -0.30 -0.09 -0.00 -0.04 1.49 1.05 1wo7A5 ILE 20 HG13 -0.58 0.05 -0.01 -0.04 1.21 0.62 1wo7A5 ILE 20 HG23 -0.19 -0.01 -0.00 -0.04 0.93 0.69 1wo7A5 ILE 20 HD13 -0.50 0.04 0.07 -0.04 0.88 0.44 1wo7A5 THR 21 H -0.24 0.39 -0.44 -0.55 8.28 7.43 1wo7A5 THR 21 HA -0.09 -0.04 0.31 -0.75 4.39 3.83 1wo7A5 THR 21 HB -0.04 0.05 0.03 -0.04 4.32 4.31 1wo7A5 THR 21 HG23 0.02 -0.07 -0.12 -0.04 1.22 1.01 1wo7A5 HIS 22 H -0.45 0.21 -0.28 -0.55 8.41 7.35 1wo7A5 HIS 22 HA 0.08 0.16 0.89 -0.75 4.63 5.01 1wo7A5 HIS 22 HB2 0.03 -0.06 0.05 -0.04 3.26 3.25 1wo7A5 HIS 22 HB3 0.01 -0.04 -0.02 -0.04 3.20 3.11 1wo7A5 HIS 22 HD2 -0.00 -0.10 -0.23 -0.04 6.97 6.59 1wo7A5 HIS 22 HE1 -0.00 0.01 0.17 -0.04 7.75 7.89 1wo7A5 CYS 23 H -0.82 0.41 0.12 -0.55 8.50 7.67 1wo7A5 CYS 23 HA 0.09 -0.05 0.55 -0.75 4.58 4.42 1wo7A5 CYS 23 HB2 -0.90 0.15 -0.08 -0.04 2.97 2.10 1wo7A5 CYS 23 HB3 -0.18 -0.04 -0.10 -0.04 2.97 2.61 1wo7A5 TYR 24 H 0.22 -0.07 0.19 -0.55 8.29 8.08 1wo7A5 TYR 24 HA -0.03 0.20 0.74 -0.75 4.56 4.72 1wo7A5 TYR 24 HB2 0.02 -0.02 -0.00 -0.04 3.06 3.01 1wo7A5 TYR 24 HB3 -0.00 -0.05 -0.06 -0.04 2.98 2.83 1wo7A5 TYR 24 HD2 -0.02 0.01 -0.17 -0.04 7.15 6.92 1wo7A5 TYR 24 HE2 -0.03 0.01 -0.04 -0.04 6.85 6.75 1wo7A5 LYS 25 H 0.17 0.03 0.12 -0.55 8.42 8.19 1wo7A5 LYS 25 HA -0.04 0.13 0.25 -0.75 4.32 3.91 1wo7A5 LYS 25 HB2 -0.02 -0.00 0.09 -0.04 1.87 1.90 1wo7A5 LYS 25 HB3 0.05 0.27 -0.05 -0.04 1.79 2.02 1wo7A5 LYS 25 HG2 0.07 -0.06 -0.15 -0.04 1.46 1.27 1wo7A5 LYS 25 HG3 0.00 -0.00 0.00 -0.04 1.46 1.42 1wo7A5 LYS 25 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1wo7A5 LYS 25 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 1wo7A5 LYS 25 HE2 0.04 -0.03 -0.14 -0.04 2.99 2.82 1wo7A5 LYS 25 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88