============================================================================= 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 -0.924 0.613 -1.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baoA3 GLY 2 H 0.08 -0.20 0.05 -0.55 8.43 7.80 2baoA3 GLY 2 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 2baoA3 GLY 2 HA3 0.02 -0.02 0.21 -0.51 4.01 3.71 2baoA3 LYS 3 H 0.02 0.10 0.18 -0.55 8.42 8.17 2baoA3 LYS 3 HA -0.03 0.31 0.82 -0.75 4.32 4.66 2baoA3 LYS 3 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 2baoA3 LYS 3 HB3 -0.00 0.06 0.06 -0.04 1.79 1.87 2baoA3 LYS 3 HG2 -0.01 -0.01 -0.26 -0.04 1.46 1.14 2baoA3 LYS 3 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.43 2baoA3 LYS 3 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2baoA3 LYS 3 HD3 -0.02 0.00 0.09 -0.04 1.68 1.71 2baoA3 LYS 3 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 2baoA3 LYS 3 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2baoA3 VAL 4 H 0.06 -0.01 0.18 -0.55 8.24 7.92 2baoA3 VAL 4 HA 0.09 0.22 0.61 -0.75 4.13 4.30 2baoA3 VAL 4 HB 0.07 0.10 0.11 -0.04 2.12 2.36 2baoA3 VAL 4 HG13 0.11 -0.01 0.05 -0.04 0.97 1.08 2baoA3 VAL 4 HG23 0.12 0.00 0.03 -0.04 0.95 1.07 2baoA3 LEU 5 H 0.06 -0.17 -0.40 -0.55 8.37 7.31 2baoA3 LEU 5 HA 0.45 0.08 0.17 -0.75 4.35 4.30 2baoA3 LEU 5 HB2 0.03 -0.04 -0.10 -0.04 1.64 1.48 2baoA3 LEU 5 HB3 -0.12 0.20 -0.59 -0.04 1.64 1.09 2baoA3 LEU 5 HG -0.21 -0.03 0.10 -0.04 1.64 1.47 2baoA3 LEU 5 HD13 -0.03 0.03 0.04 -0.04 0.93 0.93 2baoA3 LEU 5 HD23 -0.31 0.00 -0.25 -0.04 0.89 0.30 2baoA3 SER 6 H -0.14 -0.01 -1.76 -0.55 8.46 6.00 2baoA3 SER 6 HA -1.08 0.28 1.00 -0.75 4.49 3.94 2baoA3 SER 6 HB2 -0.27 0.04 -0.19 -0.04 3.95 3.49 2baoA3 SER 6 HB3 -0.13 0.06 -0.07 -0.04 3.93 3.74 2baoA3 LYS 7 H 0.90 0.52 0.17 -0.55 8.42 9.46 2baoA3 LYS 7 HA 0.20 0.21 0.85 -0.75 4.32 4.83 2baoA3 LYS 7 HB2 0.10 0.04 0.01 -0.04 1.87 1.98 2baoA3 LYS 7 HB3 0.11 0.07 0.04 -0.04 1.79 1.97 2baoA3 LYS 7 HG2 0.23 -0.11 0.22 -0.04 1.46 1.76 2baoA3 LYS 7 HG3 0.31 -0.19 0.35 -0.04 1.46 1.89 2baoA3 LYS 7 HD2 0.10 -0.11 0.16 -0.04 1.69 1.80 2baoA3 LYS 7 HD3 0.07 0.03 0.06 -0.04 1.68 1.80 2baoA3 LYS 7 HE2 0.05 0.03 0.02 -0.04 2.99 3.06 2baoA3 LYS 7 HE3 0.07 0.02 0.03 -0.04 2.99 3.06 2baoA3 ILE 8 H 0.26 0.24 0.17 -0.55 8.25 8.37 2baoA3 ILE 8 HA -0.24 0.13 0.38 -0.75 4.18 3.70 2baoA3 ILE 8 HB -0.21 0.04 0.10 -0.04 1.89 1.78 2baoA3 ILE 8 HG12 -0.52 0.06 0.07 -0.04 1.49 1.05 2baoA3 ILE 8 HG13 -0.25 -0.00 -0.00 -0.04 1.21 0.92 2baoA3 ILE 8 HG23 0.02 0.02 0.06 -0.04 0.93 0.99 2baoA3 ILE 8 HD13 -1.31 -0.01 -0.22 -0.04 0.88 -0.71 2baoA3 PHE 9 H 0.03 -0.08 -1.40 -0.55 8.34 6.34 2baoA3 PHE 9 HA 0.00 0.18 0.63 -0.75 4.62 4.68 2baoA3 PHE 9 HB2 0.00 -0.08 -0.17 -0.04 3.15 2.87 2baoA3 PHE 9 HB3 0.00 0.05 -0.00 -0.04 3.06 3.07 2baoA3 PHE 9 HD2 0.00 0.04 -0.57 -0.04 7.28 6.71 2baoA3 PHE 9 HE2 0.00 -0.42 0.12 -0.04 7.38 7.04 2baoA3 PHE 9 HZ 0.00 -0.06 -0.33 -0.04 7.32 6.90 2baoA3 GLY 10 H 0.13 0.35 -0.11 -0.55 8.43 8.26 2baoA3 GLY 10 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 2baoA3 GLY 10 HA3 0.04 0.21 0.75 -0.51 4.01 4.50 2baoA3 ASN 11 H 0.19 0.00 -0.38 -0.55 8.53 7.80 2baoA3 ASN 11 HA 0.05 0.09 0.18 -0.75 4.76 4.32 2baoA3 ASN 11 HB2 0.03 0.14 0.12 -0.04 2.88 3.14 2baoA3 ASN 11 HB3 0.02 -0.01 0.05 -0.04 2.79 2.81 2baoA3 ASN 11 HD21 0.09 0.04 -0.19 -0.04 7.03 6.93 2baoA3 ASN 11 HD22 0.18 0.02 -0.15 -0.04 7.74 7.76