============================================================================= 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 -0.930 0.630 -1.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baoA12 GLY 2 H 0.06 -0.24 0.00 -0.55 8.43 7.70 2baoA12 GLY 2 HA2 -0.00 0.08 0.22 -0.51 4.01 3.80 2baoA12 GLY 2 HA3 0.01 -0.02 0.23 -0.51 4.01 3.72 2baoA12 LYS 3 H 0.02 0.16 0.17 -0.55 8.42 8.22 2baoA12 LYS 3 HA -0.03 0.29 0.81 -0.75 4.32 4.64 2baoA12 LYS 3 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 2baoA12 LYS 3 HB3 0.00 0.06 0.07 -0.04 1.79 1.88 2baoA12 LYS 3 HG2 -0.02 0.08 -0.10 -0.04 1.46 1.38 2baoA12 LYS 3 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 2baoA12 LYS 3 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 2baoA12 LYS 3 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 2baoA12 LYS 3 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 2baoA12 LYS 3 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 2baoA12 VAL 4 H 0.05 -0.04 0.12 -0.55 8.24 7.82 2baoA12 VAL 4 HA 0.10 0.23 0.65 -0.75 4.13 4.35 2baoA12 VAL 4 HB 0.07 0.10 0.09 -0.04 2.12 2.33 2baoA12 VAL 4 HG13 0.10 -0.03 0.01 -0.04 0.97 1.01 2baoA12 VAL 4 HG23 0.14 0.01 0.00 -0.04 0.95 1.06 2baoA12 LEU 5 H 0.02 -0.14 -0.42 -0.55 8.37 7.28 2baoA12 LEU 5 HA 0.30 0.10 0.23 -0.75 4.35 4.23 2baoA12 LEU 5 HB2 -0.01 -0.16 -0.05 -0.04 1.64 1.38 2baoA12 LEU 5 HB3 -0.16 0.29 -0.29 -0.04 1.64 1.43 2baoA12 LEU 5 HG -0.16 -0.02 0.09 -0.04 1.64 1.52 2baoA12 LEU 5 HD13 -0.04 0.02 0.04 -0.04 0.93 0.91 2baoA12 LEU 5 HD23 -0.34 0.01 -0.15 -0.04 0.89 0.37 2baoA12 SER 6 H -0.15 -0.01 -1.33 -0.55 8.46 6.43 2baoA12 SER 6 HA -0.93 0.30 0.99 -0.75 4.49 4.10 2baoA12 SER 6 HB2 -0.25 0.02 -0.20 -0.04 3.95 3.48 2baoA12 SER 6 HB3 -0.11 0.04 -0.08 -0.04 3.93 3.74 2baoA12 LYS 7 H 0.84 0.32 0.04 -0.55 8.42 9.06 2baoA12 LYS 7 HA 0.20 0.26 0.86 -0.75 4.32 4.88 2baoA12 LYS 7 HB2 0.10 0.03 -0.00 -0.04 1.87 1.95 2baoA12 LYS 7 HB3 0.11 0.09 0.03 -0.04 1.79 1.97 2baoA12 LYS 7 HG2 0.22 -0.14 0.14 -0.04 1.46 1.64 2baoA12 LYS 7 HG3 0.32 -0.15 0.34 -0.04 1.46 1.94 2baoA12 LYS 7 HD2 0.10 -0.07 0.15 -0.04 1.69 1.83 2baoA12 LYS 7 HD3 0.07 0.03 0.05 -0.04 1.68 1.79 2baoA12 LYS 7 HE2 0.06 0.04 0.02 -0.04 2.99 3.07 2baoA12 LYS 7 HE3 0.06 0.07 0.12 -0.04 2.99 3.19 2baoA12 ILE 8 H 0.29 0.27 0.18 -0.55 8.25 8.44 2baoA12 ILE 8 HA -0.25 0.13 0.45 -0.75 4.18 3.75 2baoA12 ILE 8 HB -0.19 0.03 0.11 -0.04 1.89 1.80 2baoA12 ILE 8 HG12 -0.52 0.04 0.11 -0.04 1.49 1.08 2baoA12 ILE 8 HG13 -0.22 0.00 0.03 -0.04 1.21 0.97 2baoA12 ILE 8 HG23 0.04 0.03 0.12 -0.04 0.93 1.08 2baoA12 ILE 8 HD13 -0.96 -0.02 -0.14 -0.04 0.88 -0.28 2baoA12 PHE 9 H -0.08 -0.01 -1.32 -0.55 8.34 6.39 2baoA12 PHE 9 HA 0.00 0.18 0.57 -0.75 4.62 4.62 2baoA12 PHE 9 HB2 0.00 -0.00 -0.17 -0.04 3.15 2.93 2baoA12 PHE 9 HB3 0.00 0.05 0.02 -0.04 3.06 3.09 2baoA12 PHE 9 HD2 0.00 0.04 -0.58 -0.04 7.28 6.70 2baoA12 PHE 9 HE2 0.00 -0.36 0.08 -0.04 7.38 7.07 2baoA12 PHE 9 HZ 0.00 -0.00 -0.13 -0.04 7.32 7.15 2baoA12 GLY 10 H -0.03 0.33 -0.22 -0.55 8.43 7.97 2baoA12 GLY 10 HA2 0.00 0.01 0.28 -0.51 4.01 3.79 2baoA12 GLY 10 HA3 0.02 0.16 0.59 -0.51 4.01 4.27 2baoA12 ASN 11 H 0.18 -0.03 -0.48 -0.55 8.53 7.66 2baoA12 ASN 11 HA 0.05 0.20 0.58 -0.75 4.76 4.84 2baoA12 ASN 11 HB2 0.11 0.07 0.01 -0.04 2.88 3.04 2baoA12 ASN 11 HB3 0.04 -0.01 0.07 -0.04 2.79 2.85 2baoA12 ASN 11 HD21 0.07 -0.02 -0.07 -0.04 7.03 6.97 2baoA12 ASN 11 HD22 0.06 0.00 -0.07 -0.04 7.74 7.69