============================================================================= 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. TYR 3 0.840 -9.215 -1.163 6.989 -99.200 -91.000 TYR 4 0.840 -7.917 6.549 5.124 -99.200 -91.000 HIS 19 0.900 0.130 1.705 0.726 -99.200 -91.000 HIS 22 0.900 3.196 -0.756 -3.471 -99.200 -91.000 PHE 24 1.000 -0.529 8.386 -5.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wo6A9 ALA 1 HA 0.07 -0.02 0.17 -0.75 4.34 3.81 1wo6A9 ALA 1 HB3 0.15 -0.04 0.08 -0.04 1.41 1.56 1wo6A9 VAL 2 H -0.00 0.05 0.15 -0.55 8.24 7.90 1wo6A9 VAL 2 HA -0.53 0.23 0.90 -0.75 4.13 3.97 1wo6A9 VAL 2 HB -0.14 -0.03 -0.13 -0.04 2.12 1.78 1wo6A9 VAL 2 HG13 -0.04 0.03 -0.04 -0.04 0.97 0.88 1wo6A9 VAL 2 HG23 -0.15 0.01 -0.16 -0.04 0.95 0.62 1wo6A9 TYR 3 H 0.09 -0.04 0.12 -0.55 8.29 7.92 1wo6A9 TYR 3 HA -0.10 0.15 0.38 -0.75 4.56 4.23 1wo6A9 TYR 3 HB2 -0.09 -0.10 0.15 -0.04 3.06 2.98 1wo6A9 TYR 3 HB3 -0.24 0.06 -0.06 -0.04 2.98 2.70 1wo6A9 TYR 3 HD2 -0.12 -0.00 0.03 -0.04 7.15 7.02 1wo6A9 TYR 3 HE2 -0.06 0.01 0.01 -0.04 6.85 6.76 1wo6A9 TYR 4 H 0.15 -0.08 -0.47 -0.55 8.29 7.34 1wo6A9 TYR 4 HA 0.05 0.15 0.51 -0.75 4.56 4.52 1wo6A9 TYR 4 HB2 0.03 -0.04 -0.06 -0.04 3.06 2.94 1wo6A9 TYR 4 HB3 0.03 0.05 -0.09 -0.04 2.98 2.93 1wo6A9 TYR 4 HD2 0.03 -0.00 -0.02 -0.04 7.15 7.12 1wo6A9 TYR 4 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1wo6A9 CYS 5 H -0.02 -0.07 -0.51 -0.55 8.50 7.35 1wo6A9 CYS 5 HA 0.04 -0.04 0.36 -0.75 4.58 4.19 1wo6A9 CYS 5 HB2 -0.38 0.03 0.18 -0.04 2.97 2.76 1wo6A9 CYS 5 HB3 -0.18 0.26 0.15 -0.04 2.97 3.16 1wo6A9 ILE 6 H 0.00 0.01 0.20 -0.55 8.25 7.92 1wo6A9 ILE 6 HA -0.00 0.24 0.72 -0.75 4.18 4.38 1wo6A9 ILE 6 HB 0.01 -0.02 0.01 -0.04 1.89 1.85 1wo6A9 ILE 6 HG12 -0.01 0.04 0.13 -0.04 1.49 1.62 1wo6A9 ILE 6 HG13 -0.02 -0.09 0.07 -0.04 1.21 1.12 1wo6A9 ILE 6 HG23 0.04 0.04 0.00 -0.04 0.93 0.97 1wo6A9 ILE 6 HD13 0.02 0.00 -0.00 -0.04 0.88 0.86 1wo6A9 LEU 7 H -0.02 -0.05 0.07 -0.55 8.37 7.83 1wo6A9 LEU 7 HA -0.03 0.14 0.36 -0.75 4.35 4.07 1wo6A9 LEU 7 HB2 -0.05 -0.00 0.14 -0.04 1.64 1.68 1wo6A9 LEU 7 HB3 -0.04 -0.11 0.12 -0.04 1.64 1.58 1wo6A9 LEU 7 HG -0.04 0.06 -0.03 -0.04 1.64 1.59 1wo6A9 LEU 7 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.74 1wo6A9 LEU 7 HD23 -0.07 -0.00 -0.37 -0.04 0.89 0.41 1wo6A9 PRO 8 HA -0.04 0.11 0.48 -0.51 4.44 4.48 1wo6A9 PRO 8 HB2 -0.03 -0.01 0.25 -0.04 2.28 2.44 1wo6A9 PRO 8 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 1wo6A9 PRO 8 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 1wo6A9 PRO 8 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 1wo6A9 PRO 8 HD2 -0.03 0.02 0.09 -0.04 3.68 3.73 1wo6A9 PRO 8 HD3 -0.02 0.33 0.27 -0.04 3.65 4.19 1wo6A9 LYS 9 H -0.05 0.16 -0.65 -0.55 8.42 7.33 1wo6A9 LYS 9 HA -0.04 0.09 0.28 -0.75 4.32 3.90 1wo6A9 LYS 9 HB2 -0.03 0.09 -0.47 -0.04 1.87 1.42 1wo6A9 LYS 9 HB3 -0.05 -0.03 0.07 -0.04 1.79 1.74 1wo6A9 LYS 9 HG2 -0.03 -0.01 0.10 -0.04 1.46 1.48 1wo6A9 LYS 9 HG3 -0.03 0.08 0.18 -0.04 1.46 1.66 1wo6A9 LYS 9 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1wo6A9 LYS 9 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 1wo6A9 LYS 9 HE2 -0.02 0.01 0.04 -0.04 2.99 2.97 1wo6A9 LYS 9 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 1wo6A9 CYS 10 H -0.08 0.07 0.11 -0.55 8.50 8.05 1wo6A9 CYS 10 HA -0.33 0.24 0.85 -0.75 4.58 4.58 1wo6A9 CYS 10 HB2 -0.92 0.03 0.05 -0.04 2.97 2.10 1wo6A9 CYS 10 HB3 -0.17 -0.03 0.03 -0.04 2.97 2.76 1wo6A9 ALA 11 H -0.02 -0.03 0.08 -0.55 8.40 7.88 1wo6A9 ALA 11 HA 0.16 0.30 0.80 -0.75 4.34 4.84 1wo6A9 ALA 11 HB3 0.14 -0.03 0.06 -0.04 1.41 1.53 1wo6A9 ALA 12 H 0.05 -0.04 0.13 -0.55 8.40 7.99 1wo6A9 ALA 12 HA 0.00 0.33 0.92 -0.75 4.34 4.85 1wo6A9 ALA 12 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1wo6A9 ALA 13 H 0.02 0.02 0.11 -0.55 8.40 8.00 1wo6A9 ALA 13 HA -0.00 0.32 0.80 -0.75 4.34 4.70 1wo6A9 ALA 13 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1wo6A9 ALA 14 H 0.01 0.09 -0.51 -0.55 8.40 7.44 1wo6A9 ALA 14 HA -0.01 0.05 0.20 -0.75 4.34 3.82 1wo6A9 ALA 14 HB3 -0.05 0.04 -0.04 -0.04 1.41 1.33 1wo6A9 ASN 15 H 0.04 -0.11 -0.13 -0.55 8.53 7.79 1wo6A9 ASN 15 HA 0.02 0.20 0.54 -0.75 4.76 4.76 1wo6A9 ASN 15 HB2 0.03 -0.17 0.01 -0.04 2.88 2.71 1wo6A9 ASN 15 HB3 0.03 0.11 -0.00 -0.04 2.79 2.89 1wo6A9 ASN 15 HD21 0.04 0.05 0.02 -0.04 7.03 7.09 1wo6A9 ASN 15 HD22 0.08 0.09 0.03 -0.04 7.74 7.90 1wo6A9 VAL 16 H 0.03 0.14 0.20 -0.55 8.24 8.06 1wo6A9 VAL 16 HA 0.03 0.25 0.75 -0.75 4.13 4.41 1wo6A9 VAL 16 HB 0.02 0.09 0.10 -0.04 2.12 2.29 1wo6A9 VAL 16 HG13 0.04 0.00 -0.02 -0.04 0.97 0.95 1wo6A9 VAL 16 HG23 0.02 0.03 0.00 -0.04 0.95 0.96 1wo6A9 ALA 17 H 0.04 0.07 0.16 -0.55 8.40 8.12 1wo6A9 ALA 17 HA 0.03 0.20 0.49 -0.75 4.34 4.31 1wo6A9 ALA 17 HB3 0.02 0.04 0.09 -0.04 1.41 1.51 1wo6A9 ALA 18 H 0.03 -0.06 -0.36 -0.55 8.40 7.47 1wo6A9 ALA 18 HA -0.05 0.28 0.71 -0.75 4.34 4.53 1wo6A9 ALA 18 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1wo6A9 HIS 19 H 0.07 0.13 -0.70 -0.55 8.41 7.37 1wo6A9 HIS 19 HA -0.30 0.15 0.62 -0.75 4.63 4.35 1wo6A9 HIS 19 HB2 0.12 -0.03 0.06 -0.04 3.26 3.38 1wo6A9 HIS 19 HB3 0.00 0.05 0.14 -0.04 3.20 3.35 1wo6A9 HIS 19 HD2 0.16 -0.05 -0.02 -0.04 6.97 7.01 1wo6A9 HIS 19 HE1 0.01 0.01 0.05 -0.04 7.75 7.77 1wo6A9 THR 20 H -0.09 0.30 -0.04 -0.55 8.28 7.91 1wo6A9 THR 20 HA -0.59 -0.03 0.17 -0.75 4.39 3.18 1wo6A9 THR 20 HB -0.02 0.04 0.05 -0.04 4.32 4.35 1wo6A9 THR 20 HG23 -0.05 -0.04 -0.07 -0.04 1.22 1.03 1wo6A9 THR 21 H -0.32 -0.05 -1.00 -0.55 8.28 6.36 1wo6A9 THR 21 HA -0.12 0.03 0.27 -0.75 4.39 3.82 1wo6A9 THR 21 HB -0.15 -0.06 -0.03 -0.04 4.32 4.03 1wo6A9 THR 21 HG23 -0.36 -0.01 -0.07 -0.04 1.22 0.73 1wo6A9 HIS 22 H -0.81 0.39 -0.18 -0.55 8.41 7.26 1wo6A9 HIS 22 HA -0.02 0.15 0.87 -0.75 4.63 4.88 1wo6A9 HIS 22 HB2 -0.03 -0.05 0.02 -0.04 3.26 3.16 1wo6A9 HIS 22 HB3 -0.02 -0.02 0.05 -0.04 3.20 3.16 1wo6A9 HIS 22 HD2 -0.16 -0.10 0.01 -0.04 6.97 6.68 1wo6A9 HIS 22 HE1 0.02 -0.16 -0.12 -0.04 7.75 7.45 1wo6A9 CYS 23 H -0.24 0.29 0.02 -0.55 8.50 8.03 1wo6A9 CYS 23 HA -0.19 0.13 0.62 -0.75 4.58 4.39 1wo6A9 CYS 23 HB2 -0.79 0.05 -0.11 -0.04 2.97 2.08 1wo6A9 CYS 23 HB3 -0.22 -0.20 0.11 -0.04 2.97 2.62 1wo6A9 PHE 24 H -0.63 0.08 0.09 -0.55 8.34 7.32 1wo6A9 PHE 24 HA -0.03 0.24 0.66 -0.75 4.62 4.74 1wo6A9 PHE 24 HB2 -0.00 -0.03 0.19 -0.04 3.15 3.27 1wo6A9 PHE 24 HB3 -0.01 0.15 -0.08 -0.04 3.06 3.08 1wo6A9 PHE 24 HD2 0.01 0.05 -0.13 -0.04 7.28 7.17 1wo6A9 PHE 24 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 1wo6A9 PHE 24 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1wo6A9 LYS 25 H -0.01 0.07 -0.04 -0.55 8.42 7.89 1wo6A9 LYS 25 HA 0.12 0.08 0.15 -0.75 4.32 3.92 1wo6A9 LYS 25 HB2 0.09 -0.01 -0.26 -0.04 1.87 1.64 1wo6A9 LYS 25 HB3 0.09 0.17 0.12 -0.04 1.79 2.12 1wo6A9 LYS 25 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 1wo6A9 LYS 25 HG3 0.06 0.09 0.00 -0.04 1.46 1.58 1wo6A9 LYS 25 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1wo6A9 LYS 25 HD3 -0.09 -0.04 -0.00 -0.04 1.68 1.51 1wo6A9 LYS 25 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1wo6A9 LYS 25 HE3 0.04 0.13 -0.01 -0.04 2.99 3.11