============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 8 1.000 -3.918 1.868 -1.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bauA7 GLY 2 H -0.01 -0.15 0.20 -0.55 8.43 7.93 2bauA7 GLY 2 HA2 -0.06 0.00 0.14 -0.51 4.01 3.59 2bauA7 GLY 2 HA3 -0.03 0.07 0.13 -0.51 4.01 3.68 2bauA7 LYS 3 H 0.01 -0.10 0.13 -0.55 8.42 7.91 2bauA7 LYS 3 HA 0.02 0.33 0.76 -0.75 4.32 4.68 2bauA7 LYS 3 HB2 0.03 -0.00 -0.01 -0.04 1.87 1.85 2bauA7 LYS 3 HB3 0.02 0.11 0.05 -0.04 1.79 1.94 2bauA7 LYS 3 HG2 0.01 -0.17 0.03 -0.04 1.46 1.30 2bauA7 LYS 3 HG3 0.01 0.08 -0.01 -0.04 1.46 1.51 2bauA7 LYS 3 HD2 0.01 0.07 -0.08 -0.04 1.69 1.65 2bauA7 LYS 3 HD3 0.00 0.08 -0.60 -0.04 1.68 1.12 2bauA7 LYS 3 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 2bauA7 LYS 3 HE3 0.00 0.06 -0.07 -0.04 2.99 2.94 2bauA7 VAL 4 H 0.06 0.00 0.10 -0.55 8.24 7.85 2bauA7 VAL 4 HA 0.19 0.35 0.49 -0.75 4.13 4.40 2bauA7 VAL 4 HB 0.55 0.18 0.13 -0.04 2.12 2.94 2bauA7 VAL 4 HG13 0.20 0.09 0.07 -0.04 0.97 1.29 2bauA7 VAL 4 HG23 -0.00 0.08 0.15 -0.04 0.95 1.14 2bauA7 LEU 5 H -0.04 0.26 0.03 -0.55 8.37 8.07 2bauA7 LEU 5 HA -0.59 0.10 0.31 -0.75 4.35 3.41 2bauA7 LEU 5 HB2 -0.09 -0.14 -0.25 -0.04 1.64 1.12 2bauA7 LEU 5 HB3 -0.15 0.22 -0.17 -0.04 1.64 1.50 2bauA7 LEU 5 HG -0.84 -0.16 0.12 -0.04 1.64 0.71 2bauA7 LEU 5 HD13 -0.19 0.00 0.00 -0.04 0.93 0.71 2bauA7 LEU 5 HD23 -0.67 0.05 0.04 -0.04 0.89 0.26 2bauA7 SER 6 H 0.11 -0.77 -2.92 -0.55 8.46 4.34 2bauA7 SER 6 HA 0.07 0.15 0.31 -0.75 4.49 4.27 2bauA7 SER 6 HB2 0.01 0.11 -0.48 -0.04 3.95 3.55 2bauA7 SER 6 HB3 0.03 -0.33 -0.54 -0.04 3.93 3.05 2bauA7 LYS 7 H 0.16 -1.43 0.88 -0.55 8.42 7.48 2bauA7 LYS 7 HA 0.05 0.27 1.19 -0.75 4.32 5.08 2bauA7 LYS 7 HB2 0.08 -0.33 -0.38 -0.04 1.87 1.20 2bauA7 LYS 7 HB3 0.04 0.00 0.02 -0.04 1.79 1.82 2bauA7 LYS 7 HG2 0.04 -0.09 -0.19 -0.04 1.46 1.17 2bauA7 LYS 7 HG3 0.03 -0.07 -0.08 -0.04 1.46 1.30 2bauA7 LYS 7 HD2 0.04 0.29 -0.26 -0.04 1.69 1.72 2bauA7 LYS 7 HD3 0.02 -0.08 -0.02 -0.04 1.68 1.55 2bauA7 LYS 7 HE2 0.02 -0.07 0.11 -0.04 2.99 3.01 2bauA7 LYS 7 HE3 0.02 0.08 0.17 -0.04 2.99 3.22 2bauA7 ILE 8 H 0.31 -0.01 0.33 -0.55 8.25 8.33 2bauA7 ILE 8 HA -0.11 0.20 0.72 -0.75 4.18 4.23 2bauA7 ILE 8 HB 0.11 -0.36 0.00 -0.04 1.89 1.60 2bauA7 ILE 8 HG12 -0.05 -0.01 -0.01 -0.04 1.49 1.38 2bauA7 ILE 8 HG13 -0.14 0.13 -0.02 -0.04 1.21 1.13 2bauA7 ILE 8 HG23 -1.65 0.05 -0.16 -0.04 0.93 -0.88 2bauA7 ILE 8 HD13 0.13 -0.05 -0.34 -0.04 0.88 0.58 2bauA7 PHE 9 H 0.24 -0.19 -0.20 -0.55 8.34 7.64 2bauA7 PHE 9 HA 0.00 0.02 0.33 -0.75 4.62 4.21 2bauA7 PHE 9 HB2 0.00 -0.17 0.06 -0.04 3.15 3.00 2bauA7 PHE 9 HB3 0.00 0.17 0.09 -0.04 3.06 3.29 2bauA7 PHE 9 HD2 0.00 -0.23 -0.70 -0.04 7.28 6.31 2bauA7 PHE 9 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 2bauA7 PHE 9 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 2bauA7 GLY 10 H 0.22 0.21 -0.64 -0.55 8.43 7.68 2bauA7 GLY 10 HA2 0.07 0.27 -0.02 -0.51 4.01 3.82 2bauA7 GLY 10 HA3 0.05 0.07 0.26 -0.51 4.01 3.88 2bauA7 ASN 11 H 0.04 0.16 0.13 -0.55 8.53 8.32 2bauA7 ASN 11 HA 0.02 -0.02 0.22 -0.75 4.76 4.23 2bauA7 ASN 11 HB2 0.03 0.22 0.10 -0.04 2.88 3.19 2bauA7 ASN 11 HB3 0.02 -0.07 0.05 -0.04 2.79 2.75 2bauA7 ASN 11 HD21 0.02 -0.00 -0.07 -0.04 7.03 6.94 2bauA7 ASN 11 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.61