============================================================================= 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 -0.855 0.731 -1.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baoA4 GLY 2 H 0.07 -0.12 -0.03 -0.55 8.43 7.81 2baoA4 GLY 2 HA2 0.01 0.08 0.20 -0.51 4.01 3.79 2baoA4 GLY 2 HA3 0.02 -0.06 0.25 -0.51 4.01 3.71 2baoA4 LYS 3 H 0.02 0.20 0.17 -0.55 8.42 8.25 2baoA4 LYS 3 HA -0.04 0.29 0.79 -0.75 4.32 4.61 2baoA4 LYS 3 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 2baoA4 LYS 3 HB3 -0.00 0.06 0.09 -0.04 1.79 1.89 2baoA4 LYS 3 HG2 -0.02 0.07 0.03 -0.04 1.46 1.50 2baoA4 LYS 3 HG3 -0.01 -0.03 -0.16 -0.04 1.46 1.22 2baoA4 LYS 3 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2baoA4 LYS 3 HD3 -0.01 0.03 0.01 -0.04 1.68 1.67 2baoA4 LYS 3 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2baoA4 LYS 3 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 2baoA4 VAL 4 H 0.05 0.02 0.09 -0.55 8.24 7.86 2baoA4 VAL 4 HA 0.09 0.22 0.61 -0.75 4.13 4.29 2baoA4 VAL 4 HB 0.07 0.10 0.09 -0.04 2.12 2.34 2baoA4 VAL 4 HG13 0.10 -0.05 0.02 -0.04 0.97 1.00 2baoA4 VAL 4 HG23 0.14 0.01 -0.00 -0.04 0.95 1.06 2baoA4 LEU 5 H 0.03 -0.11 -0.50 -0.55 8.37 7.25 2baoA4 LEU 5 HA 0.41 0.09 0.20 -0.75 4.35 4.29 2baoA4 LEU 5 HB2 0.01 -0.55 -0.13 -0.04 1.64 0.93 2baoA4 LEU 5 HB3 -0.15 0.22 -0.25 -0.04 1.64 1.41 2baoA4 LEU 5 HG -0.02 -0.02 0.08 -0.04 1.64 1.64 2baoA4 LEU 5 HD13 -0.02 0.06 0.05 -0.04 0.93 0.98 2baoA4 LEU 5 HD23 -0.31 0.01 -0.14 -0.04 0.89 0.41 2baoA4 SER 6 H -0.21 -0.00 -1.47 -0.55 8.46 6.23 2baoA4 SER 6 HA -1.09 0.29 0.98 -0.75 4.49 3.92 2baoA4 SER 6 HB2 -0.28 0.03 -0.19 -0.04 3.95 3.46 2baoA4 SER 6 HB3 -0.14 0.05 -0.07 -0.04 3.93 3.72 2baoA4 LYS 7 H 0.76 0.41 0.10 -0.55 8.42 9.13 2baoA4 LYS 7 HA 0.20 0.22 0.83 -0.75 4.32 4.82 2baoA4 LYS 7 HB2 0.11 0.04 -0.00 -0.04 1.87 1.97 2baoA4 LYS 7 HB3 0.11 0.07 0.03 -0.04 1.79 1.95 2baoA4 LYS 7 HG2 0.19 -0.12 0.15 -0.04 1.46 1.65 2baoA4 LYS 7 HG3 0.35 -0.13 0.35 -0.04 1.46 1.99 2baoA4 LYS 7 HD2 0.10 -0.09 0.15 -0.04 1.69 1.81 2baoA4 LYS 7 HD3 0.08 0.03 0.05 -0.04 1.68 1.80 2baoA4 LYS 7 HE2 0.04 0.01 0.02 -0.04 2.99 3.03 2baoA4 LYS 7 HE3 0.05 0.03 0.01 -0.04 2.99 3.05 2baoA4 ILE 8 H 0.43 0.27 0.17 -0.55 8.25 8.57 2baoA4 ILE 8 HA -0.22 0.14 0.44 -0.75 4.18 3.79 2baoA4 ILE 8 HB -0.18 0.04 0.11 -0.04 1.89 1.82 2baoA4 ILE 8 HG12 -0.55 0.05 0.08 -0.04 1.49 1.03 2baoA4 ILE 8 HG13 -0.23 0.01 0.02 -0.04 1.21 0.97 2baoA4 ILE 8 HG23 0.08 0.03 0.09 -0.04 0.93 1.09 2baoA4 ILE 8 HD13 -0.83 0.00 -0.16 -0.04 0.88 -0.16 2baoA4 PHE 9 H 0.06 0.00 -1.31 -0.55 8.34 6.54 2baoA4 PHE 9 HA 0.00 0.19 0.58 -0.75 4.62 4.63 2baoA4 PHE 9 HB2 0.00 -0.04 -0.15 -0.04 3.15 2.92 2baoA4 PHE 9 HB3 0.00 0.06 0.03 -0.04 3.06 3.11 2baoA4 PHE 9 HD2 0.00 0.04 -0.60 -0.04 7.28 6.69 2baoA4 PHE 9 HE2 0.00 -0.32 0.12 -0.04 7.38 7.14 2baoA4 PHE 9 HZ 0.00 -0.03 -0.21 -0.04 7.32 7.04 2baoA4 GLY 10 H 0.00 0.34 -0.27 -0.55 8.43 7.95 2baoA4 GLY 10 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 2baoA4 GLY 10 HA3 0.02 0.12 0.45 -0.51 4.01 4.10 2baoA4 ASN 11 H 0.21 -0.08 -0.87 -0.55 8.53 7.24 2baoA4 ASN 11 HA 0.06 0.07 0.12 -0.75 4.76 4.25 2baoA4 ASN 11 HB2 0.14 -0.01 -0.02 -0.04 2.88 2.95 2baoA4 ASN 11 HB3 0.04 0.03 0.10 -0.04 2.79 2.92 2baoA4 ASN 11 HD21 0.06 -0.03 -0.03 -0.04 7.03 6.99 2baoA4 ASN 11 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.69