============================================================================= 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 -2.609 1.859 8.417 -99.200 -91.000 TYR 6 0.840 -6.160 4.184 -4.438 -99.200 -91.000 HIS 19 0.900 -1.204 -0.196 0.479 -99.200 -91.000 HIS 22 0.900 2.549 -1.505 -4.785 -99.200 -91.000 TYR 24 0.840 4.796 6.445 -1.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo7A17 PHE 1 HA 0.07 -0.12 0.25 -0.75 4.62 4.06 1wo7A17 PHE 1 HB2 -0.01 0.01 0.02 -0.04 3.15 3.13 1wo7A17 PHE 1 HB3 -0.02 -0.08 0.02 -0.04 3.06 2.94 1wo7A17 PHE 1 HD2 0.02 -0.03 0.03 -0.04 7.28 7.27 1wo7A17 PHE 1 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 1wo7A17 PHE 1 HZ 0.02 0.03 0.01 -0.04 7.32 7.33 1wo7A17 VAL 2 H 0.04 0.08 0.10 -0.55 8.24 7.92 1wo7A17 VAL 2 HA -1.22 0.14 0.39 -0.75 4.13 2.69 1wo7A17 VAL 2 HB -0.03 0.03 0.10 -0.04 2.12 2.19 1wo7A17 VAL 2 HG13 -0.01 -0.04 -0.15 -0.04 0.97 0.73 1wo7A17 VAL 2 HG23 -0.09 -0.02 -0.00 -0.04 0.95 0.79 1wo7A17 SER 3 H -0.01 0.01 -0.32 -0.55 8.46 7.59 1wo7A17 SER 3 HA -0.04 0.09 0.36 -0.75 4.49 4.14 1wo7A17 SER 3 HB2 -0.01 -0.05 0.01 -0.04 3.95 3.85 1wo7A17 SER 3 HB3 -0.03 0.08 -0.05 -0.04 3.93 3.89 1wo7A17 THR 4 H -0.00 0.26 -0.52 -0.55 8.28 7.47 1wo7A17 THR 4 HA 0.04 0.16 0.69 -0.75 4.39 4.52 1wo7A17 THR 4 HB 0.15 0.13 0.02 -0.04 4.32 4.58 1wo7A17 THR 4 HG23 0.10 -0.01 0.06 -0.04 1.22 1.33 1wo7A17 CYS 5 H -0.15 0.32 -0.51 -0.55 8.50 7.61 1wo7A17 CYS 5 HA 0.04 0.00 0.40 -0.75 4.58 4.27 1wo7A17 CYS 5 HB2 -0.54 -0.11 0.16 -0.04 2.97 2.44 1wo7A17 CYS 5 HB3 -0.12 0.07 0.08 -0.04 2.97 2.95 1wo7A17 TYR 6 H -0.22 0.10 0.11 -0.55 8.29 7.73 1wo7A17 TYR 6 HA 0.02 0.23 0.84 -0.75 4.56 4.89 1wo7A17 TYR 6 HB2 0.03 -0.03 0.19 -0.04 3.06 3.20 1wo7A17 TYR 6 HB3 0.03 0.09 -0.03 -0.04 2.98 3.03 1wo7A17 TYR 6 HD2 0.05 0.06 0.03 -0.04 7.15 7.25 1wo7A17 TYR 6 HE2 0.05 0.01 -0.05 -0.04 6.85 6.82 1wo7A17 LEU 7 H -0.09 0.19 -0.14 -0.55 8.37 7.78 1wo7A17 LEU 7 HA -0.02 0.14 0.64 -0.75 4.35 4.36 1wo7A17 LEU 7 HB2 -0.06 0.05 0.05 -0.04 1.64 1.63 1wo7A17 LEU 7 HB3 -0.21 0.05 -0.12 -0.04 1.64 1.31 1wo7A17 LEU 7 HG -0.07 0.04 -0.08 -0.04 1.64 1.50 1wo7A17 LEU 7 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1wo7A17 LEU 7 HD23 -0.66 -0.07 -0.14 -0.04 0.89 -0.02 1wo7A17 PRO 8 HA 0.00 0.10 0.39 -0.51 4.44 4.42 1wo7A17 PRO 8 HB2 -0.01 -0.03 0.11 -0.04 2.28 2.31 1wo7A17 PRO 8 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1wo7A17 PRO 8 HG2 -0.02 0.05 -0.03 -0.04 2.03 1.99 1wo7A17 PRO 8 HG3 -0.00 0.05 0.05 -0.04 2.03 2.09 1wo7A17 PRO 8 HD2 -0.01 0.11 0.18 -0.04 3.68 3.91 1wo7A17 PRO 8 HD3 0.01 0.15 0.13 -0.04 3.65 3.90 1wo7A17 LYS 9 H -0.01 0.12 0.14 -0.55 8.42 8.12 1wo7A17 LYS 9 HA -0.02 -0.00 0.31 -0.75 4.32 3.86 1wo7A17 LYS 9 HB2 -0.06 -0.07 -0.31 -0.04 1.87 1.40 1wo7A17 LYS 9 HB3 -0.12 0.13 0.20 -0.04 1.79 1.96 1wo7A17 LYS 9 HG2 -0.15 0.01 0.05 -0.04 1.46 1.34 1wo7A17 LYS 9 HG3 -0.06 -0.02 0.09 -0.04 1.46 1.42 1wo7A17 LYS 9 HD2 -0.06 0.00 -0.02 -0.04 1.69 1.58 1wo7A17 LYS 9 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.59 1wo7A17 LYS 9 HE2 -0.03 0.00 0.01 -0.04 2.99 2.94 1wo7A17 LYS 9 HE3 -0.03 0.01 0.04 -0.04 2.99 2.97 1wo7A17 CYS 10 H 0.02 0.14 -0.13 -0.55 8.50 7.99 1wo7A17 CYS 10 HA 0.11 0.11 0.60 -0.75 4.58 4.65 1wo7A17 CYS 10 HB2 0.07 0.24 -0.22 -0.04 2.97 3.02 1wo7A17 CYS 10 HB3 0.03 -0.06 -0.04 -0.04 2.97 2.86 1wo7A17 ALA 11 H 0.04 0.11 0.06 -0.55 8.40 8.06 1wo7A17 ALA 11 HA 0.00 -0.18 0.35 -0.75 4.34 3.76 1wo7A17 ALA 11 HB3 -0.02 0.06 0.00 -0.04 1.41 1.41 1wo7A17 ALA 12 H 0.02 -0.08 0.09 -0.55 8.40 7.88 1wo7A17 ALA 12 HA 0.01 0.33 0.87 -0.75 4.34 4.80 1wo7A17 ALA 12 HB3 0.01 0.02 -0.05 -0.04 1.41 1.35 1wo7A17 ALA 13 H 0.01 -0.19 0.12 -0.55 8.40 7.80 1wo7A17 ALA 13 HA 0.01 0.29 0.66 -0.75 4.34 4.54 1wo7A17 ALA 13 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1wo7A17 ALA 14 H 0.01 0.10 -0.06 -0.55 8.40 7.90 1wo7A17 ALA 14 HA 0.01 0.03 0.25 -0.75 4.34 3.88 1wo7A17 ALA 14 HB3 0.01 0.10 0.01 -0.04 1.41 1.48 1wo7A17 ASN 15 H 0.02 -0.13 -0.26 -0.55 8.53 7.61 1wo7A17 ASN 15 HA 0.02 0.24 0.83 -0.75 4.76 5.10 1wo7A17 ASN 15 HB2 0.02 0.13 -0.02 -0.04 2.88 2.96 1wo7A17 ASN 15 HB3 0.02 -0.09 0.13 -0.04 2.79 2.81 1wo7A17 ASN 15 HD21 0.01 0.08 -0.00 -0.04 7.03 7.08 1wo7A17 ASN 15 HD22 0.01 0.06 0.02 -0.04 7.74 7.78 1wo7A17 VAL 16 H 0.04 0.34 0.20 -0.55 8.24 8.28 1wo7A17 VAL 16 HA 0.09 -0.04 0.49 -0.75 4.13 3.91 1wo7A17 VAL 16 HB 0.13 0.06 0.16 -0.04 2.12 2.43 1wo7A17 VAL 16 HG13 0.04 0.04 0.08 -0.04 0.97 1.09 1wo7A17 VAL 16 HG23 0.07 0.01 0.05 -0.04 0.95 1.04 1wo7A17 ALA 17 H 0.01 0.11 -0.05 -0.55 8.40 7.93 1wo7A17 ALA 17 HA -0.06 0.15 0.39 -0.75 4.34 4.08 1wo7A17 ALA 17 HB3 -0.01 0.04 0.06 -0.04 1.41 1.45 1wo7A17 ALA 18 H 0.01 0.02 -0.30 -0.55 8.40 7.57 1wo7A17 ALA 18 HA 0.00 0.11 0.34 -0.75 4.34 4.04 1wo7A17 ALA 18 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 1wo7A17 HIS 19 H 0.02 0.16 -0.81 -0.55 8.41 7.23 1wo7A17 HIS 19 HA -0.24 0.15 0.73 -0.75 4.63 4.52 1wo7A17 HIS 19 HB2 -0.07 -0.14 0.12 -0.04 3.26 3.14 1wo7A17 HIS 19 HB3 -0.09 0.11 0.27 -0.04 3.20 3.44 1wo7A17 HIS 19 HD2 -0.10 -0.05 -0.22 -0.04 6.97 6.55 1wo7A17 HIS 19 HE1 -0.12 -0.06 -0.13 -0.04 7.75 7.40 1wo7A17 ILE 20 H -0.26 0.42 0.19 -0.55 8.25 8.05 1wo7A17 ILE 20 HA -0.82 0.19 0.39 -0.75 4.18 3.18 1wo7A17 ILE 20 HB -0.30 -0.02 0.10 -0.04 1.89 1.63 1wo7A17 ILE 20 HG12 -0.18 -0.08 -0.00 -0.04 1.49 1.18 1wo7A17 ILE 20 HG13 -0.43 0.05 -0.02 -0.04 1.21 0.76 1wo7A17 ILE 20 HG23 -0.17 -0.03 -0.00 -0.04 0.93 0.69 1wo7A17 ILE 20 HD13 -0.27 0.05 0.06 -0.04 0.88 0.68 1wo7A17 THR 21 H -0.29 0.34 -0.48 -0.55 8.28 7.30 1wo7A17 THR 21 HA -0.18 -0.03 0.32 -0.75 4.39 3.74 1wo7A17 THR 21 HB -0.08 0.04 0.04 -0.04 4.32 4.28 1wo7A17 THR 21 HG23 -0.03 -0.07 -0.12 -0.04 1.22 0.95 1wo7A17 HIS 22 H -0.56 0.21 -0.23 -0.55 8.41 7.28 1wo7A17 HIS 22 HA -0.13 0.16 0.88 -0.75 4.63 4.78 1wo7A17 HIS 22 HB2 -0.07 -0.05 0.05 -0.04 3.26 3.15 1wo7A17 HIS 22 HB3 -0.07 -0.05 -0.01 -0.04 3.20 3.02 1wo7A17 HIS 22 HD2 -0.10 -0.10 -0.26 -0.04 6.97 6.47 1wo7A17 HIS 22 HE1 -0.02 0.02 0.23 -0.04 7.75 7.93 1wo7A17 CYS 23 H -0.94 0.41 0.10 -0.55 8.50 7.52 1wo7A17 CYS 23 HA -0.16 -0.03 0.54 -0.75 4.58 4.17 1wo7A17 CYS 23 HB2 -0.99 0.12 -0.13 -0.04 2.97 1.92 1wo7A17 CYS 23 HB3 -0.37 -0.03 -0.14 -0.04 2.97 2.40 1wo7A17 TYR 24 H 0.00 -0.01 0.08 -0.55 8.29 7.82 1wo7A17 TYR 24 HA -0.08 0.19 0.70 -0.75 4.56 4.63 1wo7A17 TYR 24 HB2 -0.02 -0.03 -0.00 -0.04 3.06 2.96 1wo7A17 TYR 24 HB3 -0.01 -0.04 -0.04 -0.04 2.98 2.85 1wo7A17 TYR 24 HD2 -0.05 -0.05 -0.03 -0.04 7.15 6.98 1wo7A17 TYR 24 HE2 -0.05 -0.06 -0.02 -0.04 6.85 6.68 1wo7A17 LYS 25 H 0.19 0.10 0.08 -0.55 8.42 8.23 1wo7A17 LYS 25 HA 0.22 0.13 0.25 -0.75 4.32 4.17 1wo7A17 LYS 25 HB2 0.07 -0.01 0.07 -0.04 1.87 1.96 1wo7A17 LYS 25 HB3 0.10 0.24 0.03 -0.04 1.79 2.12 1wo7A17 LYS 25 HG2 0.09 -0.09 -0.19 -0.04 1.46 1.23 1wo7A17 LYS 25 HG3 0.04 0.00 -0.03 -0.04 1.46 1.44 1wo7A17 LYS 25 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 1wo7A17 LYS 25 HD3 0.04 0.10 -0.15 -0.04 1.68 1.63 1wo7A17 LYS 25 HE2 -0.09 0.01 -0.11 -0.04 2.99 2.76 1wo7A17 LYS 25 HE3 -0.07 -0.01 -0.06 -0.04 2.99 2.81