============================================================================= 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 -0.962 0.598 -1.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baoA11 GLY 2 H 0.08 -0.20 0.03 -0.55 8.43 7.80 2baoA11 GLY 2 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 2baoA11 GLY 2 HA3 0.02 -0.03 0.22 -0.51 4.01 3.71 2baoA11 LYS 3 H 0.02 0.11 0.18 -0.55 8.42 8.17 2baoA11 LYS 3 HA -0.03 0.31 0.82 -0.75 4.32 4.67 2baoA11 LYS 3 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 2baoA11 LYS 3 HB3 0.00 0.06 0.06 -0.04 1.79 1.86 2baoA11 LYS 3 HG2 -0.01 0.03 -0.24 -0.04 1.46 1.20 2baoA11 LYS 3 HG3 -0.00 0.03 -0.03 -0.04 1.46 1.42 2baoA11 LYS 3 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2baoA11 LYS 3 HD3 -0.02 -0.01 0.08 -0.04 1.68 1.69 2baoA11 LYS 3 HE2 -0.02 0.01 0.00 -0.04 2.99 2.95 2baoA11 LYS 3 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 2baoA11 VAL 4 H 0.06 -0.00 0.17 -0.55 8.24 7.91 2baoA11 VAL 4 HA 0.09 0.22 0.61 -0.75 4.13 4.30 2baoA11 VAL 4 HB 0.07 0.10 0.11 -0.04 2.12 2.35 2baoA11 VAL 4 HG13 0.11 -0.01 0.04 -0.04 0.97 1.07 2baoA11 VAL 4 HG23 0.12 0.00 0.03 -0.04 0.95 1.07 2baoA11 LEU 5 H 0.06 -0.16 -0.43 -0.55 8.37 7.29 2baoA11 LEU 5 HA 0.44 0.08 0.17 -0.75 4.35 4.29 2baoA11 LEU 5 HB2 0.03 -0.11 -0.14 -0.04 1.64 1.37 2baoA11 LEU 5 HB3 -0.12 0.21 -0.55 -0.04 1.64 1.14 2baoA11 LEU 5 HG -0.24 -0.03 0.10 -0.04 1.64 1.43 2baoA11 LEU 5 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 2baoA11 LEU 5 HD23 -0.25 0.03 -0.18 -0.04 0.89 0.45 2baoA11 SER 6 H -0.15 0.00 -1.61 -0.55 8.46 6.15 2baoA11 SER 6 HA -1.07 0.29 0.98 -0.75 4.49 3.93 2baoA11 SER 6 HB2 -0.27 0.02 -0.21 -0.04 3.95 3.45 2baoA11 SER 6 HB3 -0.12 0.05 -0.08 -0.04 3.93 3.74 2baoA11 LYS 7 H 0.86 0.48 0.14 -0.55 8.42 9.35 2baoA11 LYS 7 HA 0.20 0.25 0.87 -0.75 4.32 4.89 2baoA11 LYS 7 HB2 0.10 0.04 0.02 -0.04 1.87 1.98 2baoA11 LYS 7 HB3 0.11 0.06 0.05 -0.04 1.79 1.96 2baoA11 LYS 7 HG2 0.23 -0.11 0.22 -0.04 1.46 1.76 2baoA11 LYS 7 HG3 0.31 -0.21 0.35 -0.04 1.46 1.86 2baoA11 LYS 7 HD2 0.10 -0.09 0.15 -0.04 1.69 1.81 2baoA11 LYS 7 HD3 0.07 0.03 0.06 -0.04 1.68 1.80 2baoA11 LYS 7 HE2 0.07 0.01 0.04 -0.04 2.99 3.07 2baoA11 LYS 7 HE3 0.05 -0.02 0.05 -0.04 2.99 3.04 2baoA11 ILE 8 H 0.31 0.25 0.17 -0.55 8.25 8.43 2baoA11 ILE 8 HA -0.24 0.13 0.40 -0.75 4.18 3.72 2baoA11 ILE 8 HB -0.21 0.03 0.10 -0.04 1.89 1.78 2baoA11 ILE 8 HG12 -0.54 0.06 0.07 -0.04 1.49 1.04 2baoA11 ILE 8 HG13 -0.26 -0.00 0.00 -0.04 1.21 0.91 2baoA11 ILE 8 HG23 0.02 0.02 0.07 -0.04 0.93 1.00 2baoA11 ILE 8 HD13 -1.22 -0.00 -0.22 -0.04 0.88 -0.61 2baoA11 PHE 9 H 0.01 -0.05 -1.35 -0.55 8.34 6.39 2baoA11 PHE 9 HA 0.00 0.20 0.65 -0.75 4.62 4.71 2baoA11 PHE 9 HB2 0.00 -0.02 -0.23 -0.04 3.15 2.86 2baoA11 PHE 9 HB3 0.00 0.06 -0.00 -0.04 3.06 3.08 2baoA11 PHE 9 HD2 0.00 0.07 -0.59 -0.04 7.28 6.72 2baoA11 PHE 9 HE2 0.00 -0.43 0.11 -0.04 7.38 7.03 2baoA11 PHE 9 HZ 0.00 -0.05 -0.31 -0.04 7.32 6.92 2baoA11 GLY 10 H 0.15 0.30 -0.20 -0.55 8.43 8.13 2baoA11 GLY 10 HA2 0.06 0.05 0.38 -0.51 4.01 3.99 2baoA11 GLY 10 HA3 0.03 0.06 0.30 -0.51 4.01 3.89 2baoA11 ASN 11 H 0.12 0.95 -1.01 -0.55 8.53 8.05 2baoA11 ASN 11 HA 0.05 0.12 0.33 -0.75 4.76 4.51 2baoA11 ASN 11 HB2 0.03 -0.04 0.03 -0.04 2.88 2.87 2baoA11 ASN 11 HB3 0.03 0.06 -0.01 -0.04 2.79 2.83 2baoA11 ASN 11 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.92 2baoA11 ASN 11 HD22 0.02 -0.00 -0.10 -0.04 7.74 7.61