============================================================================= 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 -3.125 0.417 8.475 -99.200 -91.000 TYR 6 0.840 -3.961 3.098 -5.253 -99.200 -91.000 HIS 19 0.900 -1.075 -0.120 0.499 -99.200 -91.000 HIS 22 0.900 2.810 -1.207 -4.741 -99.200 -91.000 TYR 24 0.840 5.233 6.108 -1.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A1 PHE 1 HA 0.06 -0.11 0.22 -0.75 4.62 4.03 1wo7A1 PHE 1 HB2 0.01 0.11 0.03 -0.04 3.15 3.25 1wo7A1 PHE 1 HB3 -0.04 -0.18 -0.08 -0.04 3.06 2.72 1wo7A1 PHE 1 HD2 0.01 -0.02 0.00 -0.04 7.28 7.24 1wo7A1 PHE 1 HE2 0.01 0.03 0.01 -0.04 7.38 7.38 1wo7A1 PHE 1 HZ 0.01 0.03 0.01 -0.04 7.32 7.32 1wo7A1 VAL 2 H -0.10 0.10 0.05 -0.55 8.24 7.74 1wo7A1 VAL 2 HA -1.01 0.14 0.33 -0.75 4.13 2.83 1wo7A1 VAL 2 HB -0.04 0.12 0.03 -0.04 2.12 2.19 1wo7A1 VAL 2 HG13 -0.05 -0.04 -0.31 -0.04 0.97 0.53 1wo7A1 VAL 2 HG23 -0.09 0.03 -0.18 -0.04 0.95 0.67 1wo7A1 SER 3 H 0.02 0.02 -0.35 -0.55 8.46 7.61 1wo7A1 SER 3 HA -0.03 0.07 0.39 -0.75 4.49 4.17 1wo7A1 SER 3 HB2 0.10 0.00 -0.03 -0.04 3.95 3.98 1wo7A1 SER 3 HB3 0.02 0.06 0.01 -0.04 3.93 3.97 1wo7A1 THR 4 H -0.00 0.17 -0.50 -0.55 8.28 7.40 1wo7A1 THR 4 HA -0.01 0.20 0.79 -0.75 4.39 4.62 1wo7A1 THR 4 HB 0.02 0.00 0.14 -0.04 4.32 4.44 1wo7A1 THR 4 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.01 1wo7A1 CYS 5 H -0.16 0.18 -0.55 -0.55 8.50 7.42 1wo7A1 CYS 5 HA -0.01 0.04 0.37 -0.75 4.58 4.22 1wo7A1 CYS 5 HB2 -0.58 -0.08 0.10 -0.04 2.97 2.37 1wo7A1 CYS 5 HB3 -0.17 0.03 0.00 -0.04 2.97 2.79 1wo7A1 TYR 6 H -0.08 0.04 0.15 -0.55 8.29 7.86 1wo7A1 TYR 6 HA 0.03 0.19 0.70 -0.75 4.56 4.72 1wo7A1 TYR 6 HB2 0.04 -0.01 0.03 -0.04 3.06 3.08 1wo7A1 TYR 6 HB3 0.05 0.05 0.07 -0.04 2.98 3.10 1wo7A1 TYR 6 HD2 0.07 0.03 -0.05 -0.04 7.15 7.16 1wo7A1 TYR 6 HE2 0.05 0.00 0.03 -0.04 6.85 6.90 1wo7A1 LEU 7 H -1.10 -0.02 0.10 -0.55 8.37 6.81 1wo7A1 LEU 7 HA -0.02 0.17 0.72 -0.75 4.35 4.47 1wo7A1 LEU 7 HB2 -0.06 0.08 0.06 -0.04 1.64 1.67 1wo7A1 LEU 7 HB3 -0.09 -0.04 0.06 -0.04 1.64 1.53 1wo7A1 LEU 7 HG -0.71 -0.15 0.11 -0.04 1.64 0.85 1wo7A1 LEU 7 HD13 -0.03 0.01 -0.21 -0.04 0.93 0.66 1wo7A1 LEU 7 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.83 1wo7A1 PRO 8 HA -0.04 0.07 0.40 -0.51 4.44 4.37 1wo7A1 PRO 8 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 1wo7A1 PRO 8 HB3 -0.01 0.07 0.10 -0.04 2.02 2.13 1wo7A1 PRO 8 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.98 1wo7A1 PRO 8 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 1wo7A1 PRO 8 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 1wo7A1 PRO 8 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 1wo7A1 LYS 9 H -0.02 0.12 0.13 -0.55 8.42 8.10 1wo7A1 LYS 9 HA -0.01 0.01 0.27 -0.75 4.32 3.84 1wo7A1 LYS 9 HB2 -0.03 0.24 0.07 -0.04 1.87 2.10 1wo7A1 LYS 9 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.86 1wo7A1 LYS 9 HG2 -0.02 -0.13 -0.20 -0.04 1.46 1.08 1wo7A1 LYS 9 HG3 -0.02 0.05 -0.15 -0.04 1.46 1.29 1wo7A1 LYS 9 HD2 -0.02 0.01 0.01 -0.04 1.69 1.66 1wo7A1 LYS 9 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1wo7A1 LYS 9 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1wo7A1 LYS 9 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 1wo7A1 CYS 10 H -0.01 -0.08 -0.17 -0.55 8.50 7.69 1wo7A1 CYS 10 HA 0.08 0.27 0.88 -0.75 4.58 5.05 1wo7A1 CYS 10 HB2 0.01 0.24 -0.16 -0.04 2.97 3.01 1wo7A1 CYS 10 HB3 -0.02 -0.03 -0.03 -0.04 2.97 2.84 1wo7A1 ALA 11 H -0.02 0.04 0.07 -0.55 8.40 7.94 1wo7A1 ALA 11 HA -0.02 -0.00 0.68 -0.75 4.34 4.25 1wo7A1 ALA 11 HB3 -0.04 0.05 0.06 -0.04 1.41 1.44 1wo7A1 ALA 12 H -0.00 0.12 0.19 -0.55 8.40 8.16 1wo7A1 ALA 12 HA -0.01 0.26 0.87 -0.75 4.34 4.71 1wo7A1 ALA 12 HB3 -0.00 0.03 -0.04 -0.04 1.41 1.36 1wo7A1 ALA 13 H -0.01 -0.13 0.15 -0.55 8.40 7.87 1wo7A1 ALA 13 HA -0.01 0.26 0.62 -0.75 4.34 4.46 1wo7A1 ALA 13 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.39 1wo7A1 ALA 14 H -0.01 0.09 -0.03 -0.55 8.40 7.90 1wo7A1 ALA 14 HA -0.01 0.03 0.24 -0.75 4.34 3.84 1wo7A1 ALA 14 HB3 -0.00 0.09 0.01 -0.04 1.41 1.46 1wo7A1 ASN 15 H -0.01 -0.10 -0.26 -0.55 8.53 7.62 1wo7A1 ASN 15 HA -0.03 0.19 0.72 -0.75 4.76 4.88 1wo7A1 ASN 15 HB2 -0.01 -0.03 0.11 -0.04 2.88 2.91 1wo7A1 ASN 15 HB3 -0.02 -0.21 0.01 -0.04 2.79 2.54 1wo7A1 ASN 15 HD21 -0.02 -0.10 0.02 -0.04 7.03 6.90 1wo7A1 ASN 15 HD22 -0.01 0.09 0.01 -0.04 7.74 7.78 1wo7A1 VAL 16 H -0.07 0.29 0.23 -0.55 8.24 8.14 1wo7A1 VAL 16 HA -0.06 -0.01 0.51 -0.75 4.13 3.82 1wo7A1 VAL 16 HB -0.26 0.06 0.15 -0.04 2.12 2.03 1wo7A1 VAL 16 HG13 -0.13 0.00 0.09 -0.04 0.97 0.89 1wo7A1 VAL 16 HG23 -0.33 0.02 0.03 -0.04 0.95 0.63 1wo7A1 ALA 17 H -0.06 0.11 0.01 -0.55 8.40 7.91 1wo7A1 ALA 17 HA -0.08 0.14 0.39 -0.75 4.34 4.04 1wo7A1 ALA 17 HB3 -0.04 0.04 0.06 -0.04 1.41 1.42 1wo7A1 ALA 18 H -0.03 0.01 -0.29 -0.55 8.40 7.54 1wo7A1 ALA 18 HA -0.01 0.09 0.33 -0.75 4.34 4.00 1wo7A1 ALA 18 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1wo7A1 HIS 19 H -0.01 0.10 -0.88 -0.55 8.41 7.07 1wo7A1 HIS 19 HA -0.25 0.16 0.70 -0.75 4.63 4.48 1wo7A1 HIS 19 HB2 -0.10 -0.04 0.04 -0.04 3.26 3.11 1wo7A1 HIS 19 HB3 -0.13 0.06 0.24 -0.04 3.20 3.33 1wo7A1 HIS 19 HD2 -0.10 -0.08 -0.16 -0.04 6.97 6.59 1wo7A1 HIS 19 HE1 -0.06 -0.10 -0.09 -0.04 7.75 7.46 1wo7A1 ILE 20 H -0.28 0.48 0.20 -0.55 8.25 8.10 1wo7A1 ILE 20 HA -0.77 0.23 0.44 -0.75 4.18 3.32 1wo7A1 ILE 20 HB -0.24 -0.03 0.11 -0.04 1.89 1.69 1wo7A1 ILE 20 HG12 -0.15 -0.02 -0.07 -0.04 1.49 1.21 1wo7A1 ILE 20 HG13 -0.31 0.22 0.16 -0.04 1.21 1.23 1wo7A1 ILE 20 HG23 -0.14 -0.03 -0.01 -0.04 0.93 0.71 1wo7A1 ILE 20 HD13 0.01 -0.03 -0.00 -0.04 0.88 0.81 1wo7A1 THR 21 H -0.29 0.34 -0.51 -0.55 8.28 7.27 1wo7A1 THR 21 HA -0.15 -0.04 0.31 -0.75 4.39 3.76 1wo7A1 THR 21 HB -0.07 0.05 0.03 -0.04 4.32 4.28 1wo7A1 THR 21 HG23 -0.03 -0.07 -0.12 -0.04 1.22 0.96 1wo7A1 HIS 22 H -0.57 0.22 -0.24 -0.55 8.41 7.27 1wo7A1 HIS 22 HA -0.11 0.16 0.86 -0.75 4.63 4.79 1wo7A1 HIS 22 HB2 -0.03 -0.05 0.05 -0.04 3.26 3.19 1wo7A1 HIS 22 HB3 -0.06 -0.04 -0.02 -0.04 3.20 3.04 1wo7A1 HIS 22 HD2 -0.05 -0.07 -0.23 -0.04 6.97 6.57 1wo7A1 HIS 22 HE1 -0.03 0.02 0.17 -0.04 7.75 7.85 1wo7A1 CYS 23 H -0.92 0.38 0.08 -0.55 8.50 7.49 1wo7A1 CYS 23 HA 0.01 0.01 0.61 -0.75 4.58 4.46 1wo7A1 CYS 23 HB2 -0.91 0.10 -0.06 -0.04 2.97 2.06 1wo7A1 CYS 23 HB3 -0.13 -0.02 -0.06 -0.04 2.97 2.72 1wo7A1 TYR 24 H 0.12 0.17 0.23 -0.55 8.29 8.26 1wo7A1 TYR 24 HA -0.02 0.20 0.75 -0.75 4.56 4.73 1wo7A1 TYR 24 HB2 0.01 0.04 -0.03 -0.04 3.06 3.05 1wo7A1 TYR 24 HB3 -0.00 -0.19 0.10 -0.04 2.98 2.85 1wo7A1 TYR 24 HD2 -0.01 -0.06 -0.02 -0.04 7.15 7.02 1wo7A1 TYR 24 HE2 -0.02 -0.06 -0.02 -0.04 6.85 6.71 1wo7A1 LYS 25 H 0.18 0.15 0.05 -0.55 8.42 8.25 1wo7A1 LYS 25 HA 0.04 0.15 0.30 -0.75 4.32 4.06 1wo7A1 LYS 25 HB2 0.02 0.02 0.07 -0.04 1.87 1.95 1wo7A1 LYS 25 HB3 0.06 0.02 0.07 -0.04 1.79 1.89 1wo7A1 LYS 25 HG2 0.02 -0.03 0.08 -0.04 1.46 1.49 1wo7A1 LYS 25 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 1wo7A1 LYS 25 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 1wo7A1 LYS 25 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1wo7A1 LYS 25 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1wo7A1 LYS 25 HE3 0.05 -0.02 0.06 -0.04 2.99 3.04