============================================================================= 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 -1.473 1.135 -2.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baoA8 GLY 2 H 0.06 -0.19 0.04 -0.55 8.43 7.79 2baoA8 GLY 2 HA2 -0.00 0.08 0.21 -0.51 4.01 3.79 2baoA8 GLY 2 HA3 0.01 -0.03 0.23 -0.51 4.01 3.71 2baoA8 LYS 3 H 0.01 0.11 0.18 -0.55 8.42 8.17 2baoA8 LYS 3 HA -0.04 0.30 0.81 -0.75 4.32 4.65 2baoA8 LYS 3 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 2baoA8 LYS 3 HB3 -0.00 0.06 0.06 -0.04 1.79 1.86 2baoA8 LYS 3 HG2 -0.02 0.08 0.00 -0.04 1.46 1.48 2baoA8 LYS 3 HG3 -0.01 -0.04 -0.17 -0.04 1.46 1.20 2baoA8 LYS 3 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 2baoA8 LYS 3 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 2baoA8 LYS 3 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 2baoA8 LYS 3 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2baoA8 VAL 4 H 0.04 -0.02 0.17 -0.55 8.24 7.88 2baoA8 VAL 4 HA 0.07 0.22 0.56 -0.75 4.13 4.22 2baoA8 VAL 4 HB 0.06 0.11 0.12 -0.04 2.12 2.36 2baoA8 VAL 4 HG13 0.09 -0.03 0.07 -0.04 0.97 1.06 2baoA8 VAL 4 HG23 0.12 0.00 -0.01 -0.04 0.95 1.02 2baoA8 LEU 5 H 0.03 -0.15 -0.40 -0.55 8.37 7.30 2baoA8 LEU 5 HA 0.35 0.08 0.20 -0.75 4.35 4.23 2baoA8 LEU 5 HB2 -0.00 -0.11 -0.10 -0.04 1.64 1.38 2baoA8 LEU 5 HB3 -0.14 0.22 -0.50 -0.04 1.64 1.18 2baoA8 LEU 5 HG -0.28 -0.03 0.10 -0.04 1.64 1.38 2baoA8 LEU 5 HD13 -0.05 0.03 0.04 -0.04 0.93 0.92 2baoA8 LEU 5 HD23 -0.40 0.01 -0.23 -0.04 0.89 0.23 2baoA8 SER 6 H -0.08 -0.01 -1.73 -0.55 8.46 6.10 2baoA8 SER 6 HA -0.86 0.30 1.01 -0.75 4.49 4.19 2baoA8 SER 6 HB2 -0.26 0.04 -0.19 -0.04 3.95 3.50 2baoA8 SER 6 HB3 -0.10 0.06 -0.07 -0.04 3.93 3.78 2baoA8 LYS 7 H 0.44 0.70 0.24 -0.55 8.42 9.25 2baoA8 LYS 7 HA 0.15 0.24 0.92 -0.75 4.32 4.87 2baoA8 LYS 7 HB2 0.08 0.04 0.03 -0.04 1.87 1.98 2baoA8 LYS 7 HB3 0.08 0.06 0.06 -0.04 1.79 1.95 2baoA8 LYS 7 HG2 0.14 -0.10 0.28 -0.04 1.46 1.74 2baoA8 LYS 7 HG3 0.21 -0.14 0.36 -0.04 1.46 1.84 2baoA8 LYS 7 HD2 0.08 -0.12 0.15 -0.04 1.69 1.75 2baoA8 LYS 7 HD3 0.06 0.04 0.04 -0.04 1.68 1.78 2baoA8 LYS 7 HE2 0.05 0.03 0.05 -0.04 2.99 3.07 2baoA8 LYS 7 HE3 0.04 -0.00 0.03 -0.04 2.99 3.01 2baoA8 ILE 8 H 0.40 0.31 0.21 -0.55 8.25 8.62 2baoA8 ILE 8 HA -0.10 0.16 0.44 -0.75 4.18 3.92 2baoA8 ILE 8 HB -0.19 0.05 0.12 -0.04 1.89 1.82 2baoA8 ILE 8 HG12 -2.50 0.06 -0.47 -0.04 1.49 -1.46 2baoA8 ILE 8 HG13 -0.63 0.04 -0.10 -0.04 1.21 0.49 2baoA8 ILE 8 HG23 0.14 0.05 0.04 -0.04 0.93 1.12 2baoA8 ILE 8 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 2baoA8 PHE 9 H 0.41 -0.10 -1.23 -0.55 8.34 6.86 2baoA8 PHE 9 HA 0.00 0.18 0.43 -0.75 4.62 4.47 2baoA8 PHE 9 HB2 0.00 0.06 -0.33 -0.04 3.15 2.84 2baoA8 PHE 9 HB3 0.00 0.06 -0.00 -0.04 3.06 3.08 2baoA8 PHE 9 HD2 0.00 -0.15 -0.18 -0.04 7.28 6.91 2baoA8 PHE 9 HE2 0.00 0.04 -0.01 -0.04 7.38 7.37 2baoA8 PHE 9 HZ 0.00 -0.10 -0.02 -0.04 7.32 7.16 2baoA8 GLY 10 H 0.08 0.25 -0.98 -0.55 8.43 7.23 2baoA8 GLY 10 HA2 0.06 -0.03 0.34 -0.51 4.01 3.87 2baoA8 GLY 10 HA3 0.02 -0.02 0.27 -0.51 4.01 3.77 2baoA8 ASN 11 H 0.12 -0.10 -0.88 -0.55 8.53 7.12 2baoA8 ASN 11 HA 0.04 0.00 0.22 -0.75 4.76 4.27 2baoA8 ASN 11 HB2 0.03 -0.10 0.13 -0.04 2.88 2.90 2baoA8 ASN 11 HB3 0.03 0.21 -0.28 -0.04 2.79 2.71 2baoA8 ASN 11 HD21 0.04 -0.06 0.00 -0.04 7.03 6.98 2baoA8 ASN 11 HD22 0.03 -0.04 0.01 -0.04 7.74 7.70