============================================================================= 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 -0.918 0.640 -1.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baoA5 GLY 2 H 0.07 -0.22 0.04 -0.55 8.43 7.78 2baoA5 GLY 2 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 2baoA5 GLY 2 HA3 0.02 -0.02 0.22 -0.51 4.01 3.71 2baoA5 LYS 3 H 0.02 0.11 0.17 -0.55 8.42 8.17 2baoA5 LYS 3 HA -0.03 0.31 0.81 -0.75 4.32 4.65 2baoA5 LYS 3 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 2baoA5 LYS 3 HB3 -0.00 0.06 0.07 -0.04 1.79 1.88 2baoA5 LYS 3 HG2 -0.01 0.11 -0.12 -0.04 1.46 1.39 2baoA5 LYS 3 HG3 -0.00 -0.02 -0.08 -0.04 1.46 1.32 2baoA5 LYS 3 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 2baoA5 LYS 3 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 2baoA5 LYS 3 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2baoA5 LYS 3 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 2baoA5 VAL 4 H 0.06 0.01 0.17 -0.55 8.24 7.92 2baoA5 VAL 4 HA 0.09 0.23 0.62 -0.75 4.13 4.31 2baoA5 VAL 4 HB 0.07 0.10 0.11 -0.04 2.12 2.36 2baoA5 VAL 4 HG13 0.11 -0.01 0.04 -0.04 0.97 1.08 2baoA5 VAL 4 HG23 0.13 -0.00 0.04 -0.04 0.95 1.08 2baoA5 LEU 5 H 0.04 -0.16 -0.40 -0.55 8.37 7.31 2baoA5 LEU 5 HA 0.43 0.08 0.18 -0.75 4.35 4.28 2baoA5 LEU 5 HB2 0.02 -0.11 -0.12 -0.04 1.64 1.40 2baoA5 LEU 5 HB3 -0.13 0.21 -0.55 -0.04 1.64 1.13 2baoA5 LEU 5 HG -0.18 -0.02 0.10 -0.04 1.64 1.50 2baoA5 LEU 5 HD13 -0.02 0.02 0.04 -0.04 0.93 0.93 2baoA5 LEU 5 HD23 -0.29 0.01 -0.22 -0.04 0.89 0.35 2baoA5 SER 6 H -0.18 -0.03 -1.72 -0.55 8.46 5.99 2baoA5 SER 6 HA -1.07 0.31 0.98 -0.75 4.49 3.95 2baoA5 SER 6 HB2 -0.28 0.04 -0.19 -0.04 3.95 3.48 2baoA5 SER 6 HB3 -0.14 0.04 -0.08 -0.04 3.93 3.72 2baoA5 LYS 7 H 0.86 0.49 0.16 -0.55 8.42 9.37 2baoA5 LYS 7 HA 0.20 0.26 0.87 -0.75 4.32 4.90 2baoA5 LYS 7 HB2 0.10 0.02 0.03 -0.04 1.87 1.98 2baoA5 LYS 7 HB3 0.11 0.08 0.05 -0.04 1.79 1.99 2baoA5 LYS 7 HG2 0.23 -0.09 0.23 -0.04 1.46 1.79 2baoA5 LYS 7 HG3 0.31 -0.21 0.35 -0.04 1.46 1.88 2baoA5 LYS 7 HD2 0.10 -0.09 0.16 -0.04 1.69 1.82 2baoA5 LYS 7 HD3 0.07 0.03 0.07 -0.04 1.68 1.81 2baoA5 LYS 7 HE2 0.05 0.03 0.03 -0.04 2.99 3.06 2baoA5 LYS 7 HE3 0.06 0.02 0.05 -0.04 2.99 3.09 2baoA5 ILE 8 H 0.34 0.28 0.19 -0.55 8.25 8.51 2baoA5 ILE 8 HA -0.24 0.07 0.42 -0.75 4.18 3.67 2baoA5 ILE 8 HB -0.20 0.04 0.11 -0.04 1.89 1.80 2baoA5 ILE 8 HG12 -0.55 0.05 0.07 -0.04 1.49 1.02 2baoA5 ILE 8 HG13 -0.25 0.01 0.01 -0.04 1.21 0.94 2baoA5 ILE 8 HG23 0.05 0.03 0.07 -0.04 0.93 1.04 2baoA5 ILE 8 HD13 -0.92 0.00 -0.19 -0.04 0.88 -0.27 2baoA5 PHE 9 H -0.01 0.01 -1.41 -0.55 8.34 6.37 2baoA5 PHE 9 HA 0.00 0.17 0.58 -0.75 4.62 4.61 2baoA5 PHE 9 HB2 0.00 0.07 -0.18 -0.04 3.15 3.00 2baoA5 PHE 9 HB3 0.00 0.02 0.01 -0.04 3.06 3.05 2baoA5 PHE 9 HD2 0.00 0.08 -0.60 -0.04 7.28 6.72 2baoA5 PHE 9 HE2 0.00 -0.41 0.13 -0.04 7.38 7.05 2baoA5 PHE 9 HZ 0.00 -0.05 -0.28 -0.04 7.32 6.94 2baoA5 GLY 10 H 0.02 0.21 -0.12 -0.55 8.43 7.99 2baoA5 GLY 10 HA2 0.04 0.19 0.78 -0.51 4.01 4.51 2baoA5 GLY 10 HA3 0.07 0.02 0.26 -0.51 4.01 3.85 2baoA5 ASN 11 H -0.00 0.51 0.22 -0.55 8.53 8.71 2baoA5 ASN 11 HA -0.00 0.08 0.21 -0.75 4.76 4.30 2baoA5 ASN 11 HB2 -0.06 -0.05 0.03 -0.04 2.88 2.76 2baoA5 ASN 11 HB3 -0.03 0.01 0.04 -0.04 2.79 2.78 2baoA5 ASN 11 HD21 0.03 0.84 -0.16 -0.04 7.03 7.71 2baoA5 ASN 11 HD22 0.05 -0.06 -0.01 -0.04 7.74 7.67