============================================================================= 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 -3.817 1.486 7.819 -99.200 -91.000 TYR 6 0.840 -3.965 3.333 -4.939 -99.200 -91.000 HIS 19 0.900 -0.900 -0.075 0.471 -99.200 -91.000 HIS 22 0.900 3.122 -1.513 -4.502 -99.200 -91.000 TYR 24 0.840 5.339 6.042 -0.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A14 PHE 1 HA 0.00 -0.13 0.22 -0.75 4.62 3.96 1wo7A14 PHE 1 HB2 -0.03 0.11 0.00 -0.04 3.15 3.18 1wo7A14 PHE 1 HB3 -0.07 -0.16 -0.09 -0.04 3.06 2.70 1wo7A14 PHE 1 HD2 -0.00 -0.03 0.02 -0.04 7.28 7.24 1wo7A14 PHE 1 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1wo7A14 PHE 1 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 1wo7A14 VAL 2 H 0.02 0.07 0.07 -0.55 8.24 7.85 1wo7A14 VAL 2 HA -0.85 0.15 0.42 -0.75 4.13 3.10 1wo7A14 VAL 2 HB 0.03 0.07 0.08 -0.04 2.12 2.25 1wo7A14 VAL 2 HG13 -0.00 -0.06 -0.34 -0.04 0.97 0.53 1wo7A14 VAL 2 HG23 -0.03 -0.02 -0.07 -0.04 0.95 0.78 1wo7A14 SER 3 H -0.05 0.02 -0.15 -0.55 8.46 7.72 1wo7A14 SER 3 HA -0.07 0.09 0.40 -0.75 4.49 4.15 1wo7A14 SER 3 HB2 -0.07 -0.06 0.07 -0.04 3.95 3.85 1wo7A14 SER 3 HB3 -0.10 0.02 -0.04 -0.04 3.93 3.77 1wo7A14 THR 4 H -0.04 0.01 -0.66 -0.55 8.28 7.04 1wo7A14 THR 4 HA -0.02 0.20 0.79 -0.75 4.39 4.62 1wo7A14 THR 4 HB 0.13 0.04 0.03 -0.04 4.32 4.48 1wo7A14 THR 4 HG23 0.05 -0.01 0.06 -0.04 1.22 1.28 1wo7A14 CYS 5 H -0.15 0.26 -0.46 -0.55 8.50 7.60 1wo7A14 CYS 5 HA -0.08 0.00 0.42 -0.75 4.58 4.17 1wo7A14 CYS 5 HB2 -0.53 -0.06 0.19 -0.04 2.97 2.53 1wo7A14 CYS 5 HB3 -0.17 0.07 0.08 -0.04 2.97 2.91 1wo7A14 TYR 6 H -0.03 0.04 0.15 -0.55 8.29 7.91 1wo7A14 TYR 6 HA 0.02 0.14 0.53 -0.75 4.56 4.50 1wo7A14 TYR 6 HB2 0.03 -0.01 0.02 -0.04 3.06 3.06 1wo7A14 TYR 6 HB3 0.04 0.02 0.09 -0.04 2.98 3.09 1wo7A14 TYR 6 HD2 0.06 0.04 -0.06 -0.04 7.15 7.14 1wo7A14 TYR 6 HE2 0.04 -0.00 -0.05 -0.04 6.85 6.79 1wo7A14 LEU 7 H -1.14 -0.01 0.04 -0.55 8.37 6.71 1wo7A14 LEU 7 HA 0.01 0.14 0.65 -0.75 4.35 4.40 1wo7A14 LEU 7 HB2 -0.03 0.05 0.05 -0.04 1.64 1.67 1wo7A14 LEU 7 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.58 1wo7A14 LEU 7 HG -0.68 -0.13 0.07 -0.04 1.64 0.86 1wo7A14 LEU 7 HD13 -0.03 -0.01 -0.23 -0.04 0.93 0.63 1wo7A14 LEU 7 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1wo7A14 PRO 8 HA -0.03 0.12 0.35 -0.51 4.44 4.37 1wo7A14 PRO 8 HB2 -0.01 -0.06 0.09 -0.04 2.28 2.26 1wo7A14 PRO 8 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 1wo7A14 PRO 8 HG2 -0.00 0.02 -0.04 -0.04 2.03 1.97 1wo7A14 PRO 8 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1wo7A14 PRO 8 HD2 0.01 0.06 0.16 -0.04 3.68 3.88 1wo7A14 PRO 8 HD3 0.02 0.21 0.20 -0.04 3.65 4.03 1wo7A14 LYS 9 H -0.01 0.13 0.10 -0.55 8.42 8.08 1wo7A14 LYS 9 HA -0.01 -0.00 0.30 -0.75 4.32 3.85 1wo7A14 LYS 9 HB2 -0.02 0.20 -0.33 -0.04 1.87 1.68 1wo7A14 LYS 9 HB3 -0.02 -0.01 0.22 -0.04 1.79 1.94 1wo7A14 LYS 9 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.44 1wo7A14 LYS 9 HG3 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1wo7A14 LYS 9 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1wo7A14 LYS 9 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 1wo7A14 LYS 9 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 1wo7A14 LYS 9 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1wo7A14 CYS 10 H -0.01 0.08 -0.38 -0.55 8.50 7.63 1wo7A14 CYS 10 HA 0.06 0.16 0.79 -0.75 4.58 4.83 1wo7A14 CYS 10 HB2 0.01 0.23 -0.24 -0.04 2.97 2.93 1wo7A14 CYS 10 HB3 -0.03 0.04 0.19 -0.04 2.97 3.13 1wo7A14 ALA 11 H 0.01 0.20 -0.29 -0.55 8.40 7.77 1wo7A14 ALA 11 HA -0.00 -0.11 0.40 -0.75 4.34 3.87 1wo7A14 ALA 11 HB3 -0.02 0.10 -0.01 -0.04 1.41 1.43 1wo7A14 ALA 12 H 0.01 -0.00 0.12 -0.55 8.40 7.99 1wo7A14 ALA 12 HA 0.00 0.30 0.93 -0.75 4.34 4.81 1wo7A14 ALA 12 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1wo7A14 ALA 13 H 0.01 -0.19 0.13 -0.55 8.40 7.80 1wo7A14 ALA 13 HA 0.00 0.24 0.51 -0.75 4.34 4.34 1wo7A14 ALA 13 HB3 0.01 0.04 0.04 -0.04 1.41 1.45 1wo7A14 ALA 14 H -0.00 0.06 0.02 -0.55 8.40 7.93 1wo7A14 ALA 14 HA -0.01 0.06 0.26 -0.75 4.34 3.89 1wo7A14 ALA 14 HB3 -0.01 0.05 0.02 -0.04 1.41 1.43 1wo7A14 ASN 15 H 0.02 -0.13 -0.26 -0.55 8.53 7.62 1wo7A14 ASN 15 HA 0.03 0.19 0.66 -0.75 4.76 4.88 1wo7A14 ASN 15 HB2 0.03 -0.05 0.07 -0.04 2.88 2.88 1wo7A14 ASN 15 HB3 0.03 -0.20 -0.02 -0.04 2.79 2.56 1wo7A14 ASN 15 HD21 0.02 -0.13 0.05 -0.04 7.03 6.93 1wo7A14 ASN 15 HD22 0.02 0.10 0.00 -0.04 7.74 7.81 1wo7A14 VAL 16 H 0.05 0.28 0.23 -0.55 8.24 8.25 1wo7A14 VAL 16 HA 0.11 0.02 0.54 -0.75 4.13 4.05 1wo7A14 VAL 16 HB 0.13 0.07 0.16 -0.04 2.12 2.44 1wo7A14 VAL 16 HG13 0.05 0.03 0.10 -0.04 0.97 1.11 1wo7A14 VAL 16 HG23 0.10 0.01 0.03 -0.04 0.95 1.06 1wo7A14 ALA 17 H 0.03 0.11 0.04 -0.55 8.40 8.03 1wo7A14 ALA 17 HA -0.03 0.15 0.40 -0.75 4.34 4.10 1wo7A14 ALA 17 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1wo7A14 ALA 18 H 0.03 0.00 -0.31 -0.55 8.40 7.57 1wo7A14 ALA 18 HA 0.04 0.11 0.31 -0.75 4.34 4.04 1wo7A14 ALA 18 HB3 0.05 0.02 0.02 -0.04 1.41 1.46 1wo7A14 HIS 19 H 0.05 0.11 -0.90 -0.55 8.41 7.12 1wo7A14 HIS 19 HA -0.20 0.14 0.68 -0.75 4.63 4.50 1wo7A14 HIS 19 HB2 -0.07 -0.00 0.08 -0.04 3.26 3.24 1wo7A14 HIS 19 HB3 -0.07 0.06 0.27 -0.04 3.20 3.41 1wo7A14 HIS 19 HD2 -0.09 -0.10 -0.05 -0.04 6.97 6.68 1wo7A14 HIS 19 HE1 -0.12 -0.11 -0.07 -0.04 7.75 7.40 1wo7A14 ILE 20 H -0.28 0.47 0.19 -0.55 8.25 8.09 1wo7A14 ILE 20 HA -0.91 0.27 0.47 -0.75 4.18 3.26 1wo7A14 ILE 20 HB -0.36 -0.03 0.13 -0.04 1.89 1.59 1wo7A14 ILE 20 HG12 -0.62 -0.02 -0.09 -0.04 1.49 0.72 1wo7A14 ILE 20 HG13 -0.92 0.22 0.17 -0.04 1.21 0.65 1wo7A14 ILE 20 HG23 -0.17 0.01 -0.02 -0.04 0.93 0.71 1wo7A14 ILE 20 HD13 -0.17 -0.03 0.01 -0.04 0.88 0.65 1wo7A14 THR 21 H -0.25 0.36 -0.46 -0.55 8.28 7.37 1wo7A14 THR 21 HA -0.03 -0.03 0.30 -0.75 4.39 3.87 1wo7A14 THR 21 HB -0.02 0.06 0.03 -0.04 4.32 4.35 1wo7A14 THR 21 HG23 0.06 -0.07 -0.14 -0.04 1.22 1.03 1wo7A14 HIS 22 H -0.46 0.21 -0.29 -0.55 8.41 7.33 1wo7A14 HIS 22 HA 0.06 0.16 0.84 -0.75 4.63 4.94 1wo7A14 HIS 22 HB2 0.02 -0.03 0.05 -0.04 3.26 3.25 1wo7A14 HIS 22 HB3 0.00 -0.05 -0.02 -0.04 3.20 3.09 1wo7A14 HIS 22 HD2 -0.02 -0.06 -0.20 -0.04 6.97 6.65 1wo7A14 HIS 22 HE1 -0.00 -0.03 0.16 -0.04 7.75 7.83 1wo7A14 CYS 23 H -0.83 0.39 0.04 -0.55 8.50 7.56 1wo7A14 CYS 23 HA 0.01 0.03 0.61 -0.75 4.58 4.48 1wo7A14 CYS 23 HB2 -0.93 0.08 -0.04 -0.04 2.97 2.04 1wo7A14 CYS 23 HB3 -0.16 -0.07 -0.05 -0.04 2.97 2.64 1wo7A14 TYR 24 H 0.13 0.27 0.19 -0.55 8.29 8.33 1wo7A14 TYR 24 HA -0.05 0.10 0.82 -0.75 4.56 4.69 1wo7A14 TYR 24 HB2 -0.01 0.08 -0.03 -0.04 3.06 3.06 1wo7A14 TYR 24 HB3 -0.02 -0.09 -0.07 -0.04 2.98 2.76 1wo7A14 TYR 24 HD2 -0.04 -0.06 -0.11 -0.04 7.15 6.90 1wo7A14 TYR 24 HE2 -0.05 -0.02 -0.02 -0.04 6.85 6.73 1wo7A14 LYS 25 H 0.11 0.17 0.02 -0.55 8.42 8.17 1wo7A14 LYS 25 HA -0.02 0.10 0.22 -0.75 4.32 3.86 1wo7A14 LYS 25 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 1wo7A14 LYS 25 HB3 0.01 0.03 0.07 -0.04 1.79 1.85 1wo7A14 LYS 25 HG2 0.07 -0.03 0.05 -0.04 1.46 1.52 1wo7A14 LYS 25 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 1wo7A14 LYS 25 HD2 0.02 -0.00 0.02 -0.04 1.69 1.68 1wo7A14 LYS 25 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1wo7A14 LYS 25 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1wo7A14 LYS 25 HE3 0.03 0.01 0.04 -0.04 2.99 3.04