============================================================================= 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 -3.906 1.864 -1.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bauA9 GLY 2 H 0.01 -0.19 0.21 -0.55 8.43 7.91 2bauA9 GLY 2 HA2 -0.03 0.04 0.20 -0.51 4.01 3.70 2bauA9 GLY 2 HA3 -0.01 0.07 0.14 -0.51 4.01 3.71 2bauA9 LYS 3 H 0.03 0.01 0.14 -0.55 8.42 8.05 2bauA9 LYS 3 HA 0.03 0.33 0.74 -0.75 4.32 4.65 2bauA9 LYS 3 HB2 0.04 -0.02 0.02 -0.04 1.87 1.87 2bauA9 LYS 3 HB3 0.03 0.13 0.06 -0.04 1.79 1.97 2bauA9 LYS 3 HG2 0.02 -0.15 -0.03 -0.04 1.46 1.26 2bauA9 LYS 3 HG3 0.02 0.06 -0.00 -0.04 1.46 1.50 2bauA9 LYS 3 HD2 0.01 0.05 -0.03 -0.04 1.69 1.69 2bauA9 LYS 3 HD3 0.01 0.08 -0.12 -0.04 1.68 1.61 2bauA9 LYS 3 HE2 0.01 -0.05 -0.15 -0.04 2.99 2.75 2bauA9 LYS 3 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2bauA9 VAL 4 H 0.09 0.05 0.05 -0.55 8.24 7.88 2bauA9 VAL 4 HA 0.16 0.41 0.49 -0.75 4.13 4.44 2bauA9 VAL 4 HB 0.75 0.16 0.10 -0.04 2.12 3.08 2bauA9 VAL 4 HG13 0.19 0.09 0.05 -0.04 0.97 1.26 2bauA9 VAL 4 HG23 0.06 0.06 0.13 -0.04 0.95 1.16 2bauA9 LEU 5 H 0.08 0.28 0.03 -0.55 8.37 8.21 2bauA9 LEU 5 HA -0.47 0.11 0.32 -0.75 4.35 3.57 2bauA9 LEU 5 HB2 -0.03 -0.06 -0.21 -0.04 1.64 1.30 2bauA9 LEU 5 HB3 -0.12 0.18 -0.10 -0.04 1.64 1.56 2bauA9 LEU 5 HG -0.66 -0.15 0.12 -0.04 1.64 0.92 2bauA9 LEU 5 HD13 -0.13 -0.00 0.01 -0.04 0.93 0.77 2bauA9 LEU 5 HD23 -0.58 0.05 0.05 -0.04 0.89 0.36 2bauA9 SER 6 H 0.16 -0.70 -2.86 -0.55 8.46 4.51 2bauA9 SER 6 HA 0.08 0.18 0.72 -0.75 4.49 4.71 2bauA9 SER 6 HB2 0.03 -0.09 -0.41 -0.04 3.95 3.44 2bauA9 SER 6 HB3 0.05 -0.09 -0.29 -0.04 3.93 3.56 2bauA9 LYS 7 H 0.15 -1.29 1.29 -0.55 8.42 8.01 2bauA9 LYS 7 HA 0.04 0.54 0.90 -0.75 4.32 5.04 2bauA9 LYS 7 HB2 0.07 -0.32 -0.13 -0.04 1.87 1.44 2bauA9 LYS 7 HB3 0.03 -0.01 0.01 -0.04 1.79 1.78 2bauA9 LYS 7 HG2 0.05 -0.34 -0.52 -0.04 1.46 0.61 2bauA9 LYS 7 HG3 0.03 -0.09 -0.11 -0.04 1.46 1.25 2bauA9 LYS 7 HD2 0.02 0.05 0.02 -0.04 1.69 1.74 2bauA9 LYS 7 HD3 0.03 0.18 -0.27 -0.04 1.68 1.59 2bauA9 LYS 7 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 2bauA9 LYS 7 HE3 0.02 -0.13 -0.02 -0.04 2.99 2.82 2bauA9 ILE 8 H 0.21 -0.16 0.23 -0.55 8.25 7.99 2bauA9 ILE 8 HA -0.17 0.19 0.64 -0.75 4.18 4.09 2bauA9 ILE 8 HB -0.27 -0.35 -0.05 -0.04 1.89 1.18 2bauA9 ILE 8 HG12 -0.18 -0.01 -0.03 -0.04 1.49 1.23 2bauA9 ILE 8 HG13 -0.21 0.12 -0.04 -0.04 1.21 1.03 2bauA9 ILE 8 HG23 -1.81 0.04 -0.19 -0.04 0.93 -1.07 2bauA9 ILE 8 HD13 0.06 -0.04 -0.34 -0.04 0.88 0.52 2bauA9 PHE 9 H 0.06 -0.12 -0.24 -0.55 8.34 7.49 2bauA9 PHE 9 HA 0.00 0.05 0.33 -0.75 4.62 4.24 2bauA9 PHE 9 HB2 0.00 -0.13 0.04 -0.04 3.15 3.03 2bauA9 PHE 9 HB3 0.00 0.13 0.09 -0.04 3.06 3.24 2bauA9 PHE 9 HD2 0.00 -0.24 -0.85 -0.04 7.28 6.15 2bauA9 PHE 9 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 2bauA9 PHE 9 HZ 0.00 0.05 -0.02 -0.04 7.32 7.31 2bauA9 GLY 10 H 0.18 0.29 -0.81 -0.55 8.43 7.55 2bauA9 GLY 10 HA2 0.06 0.12 0.81 -0.51 4.01 4.49 2bauA9 GLY 10 HA3 0.07 -0.04 0.32 -0.51 4.01 3.86 2bauA9 ASN 11 H 0.01 0.17 -0.73 -0.55 8.53 7.44 2bauA9 ASN 11 HA -0.01 0.02 0.08 -0.75 4.76 4.10 2bauA9 ASN 11 HB2 0.01 0.17 -0.30 -0.04 2.88 2.72 2bauA9 ASN 11 HB3 0.00 -0.05 0.03 -0.04 2.79 2.73 2bauA9 ASN 11 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 2bauA9 ASN 11 HD22 -0.00 -0.03 -0.03 -0.04 7.74 7.64