============================================================================= 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 -1.454 1.191 -2.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baoA1 GLY 2 H 0.06 -0.21 0.05 -0.55 8.43 7.78 2baoA1 GLY 2 HA2 -0.00 0.07 0.22 -0.51 4.01 3.79 2baoA1 GLY 2 HA3 0.01 -0.02 0.21 -0.51 4.01 3.70 2baoA1 LYS 3 H 0.01 0.10 0.17 -0.55 8.42 8.15 2baoA1 LYS 3 HA -0.04 0.31 0.84 -0.75 4.32 4.67 2baoA1 LYS 3 HB2 0.00 -0.03 0.10 -0.04 1.87 1.90 2baoA1 LYS 3 HB3 -0.01 0.06 0.05 -0.04 1.79 1.85 2baoA1 LYS 3 HG2 -0.02 0.06 0.03 -0.04 1.46 1.49 2baoA1 LYS 3 HG3 -0.02 -0.01 -0.22 -0.04 1.46 1.18 2baoA1 LYS 3 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 2baoA1 LYS 3 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 2baoA1 LYS 3 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 2baoA1 LYS 3 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 2baoA1 VAL 4 H 0.04 0.01 0.16 -0.55 8.24 7.90 2baoA1 VAL 4 HA 0.05 0.23 0.63 -0.75 4.13 4.29 2baoA1 VAL 4 HB 0.05 0.10 0.11 -0.04 2.12 2.33 2baoA1 VAL 4 HG13 0.09 -0.01 0.05 -0.04 0.97 1.06 2baoA1 VAL 4 HG23 0.11 -0.00 0.04 -0.04 0.95 1.06 2baoA1 LEU 5 H 0.01 -0.17 -0.39 -0.55 8.37 7.28 2baoA1 LEU 5 HA 0.34 0.08 0.18 -0.75 4.35 4.19 2baoA1 LEU 5 HB2 -0.00 -0.07 -0.11 -0.04 1.64 1.42 2baoA1 LEU 5 HB3 -0.14 0.18 -0.60 -0.04 1.64 1.04 2baoA1 LEU 5 HG -0.39 -0.01 0.08 -0.04 1.64 1.28 2baoA1 LEU 5 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 2baoA1 LEU 5 HD23 -0.38 0.01 -0.26 -0.04 0.89 0.22 2baoA1 SER 6 H -0.12 -0.04 -1.72 -0.55 8.46 6.03 2baoA1 SER 6 HA -0.76 0.32 0.98 -0.75 4.49 4.27 2baoA1 SER 6 HB2 -0.24 0.01 -0.19 -0.04 3.95 3.49 2baoA1 SER 6 HB3 -0.10 0.03 -0.08 -0.04 3.93 3.73 2baoA1 LYS 7 H 0.39 0.57 0.18 -0.55 8.42 9.01 2baoA1 LYS 7 HA 0.14 0.30 0.89 -0.75 4.32 4.90 2baoA1 LYS 7 HB2 0.08 0.01 0.04 -0.04 1.87 1.96 2baoA1 LYS 7 HB3 0.08 0.06 0.06 -0.04 1.79 1.94 2baoA1 LYS 7 HG2 0.13 -0.09 0.24 -0.04 1.46 1.69 2baoA1 LYS 7 HG3 0.20 -0.23 0.38 -0.04 1.46 1.77 2baoA1 LYS 7 HD2 0.07 -0.11 0.16 -0.04 1.69 1.77 2baoA1 LYS 7 HD3 0.06 0.02 0.07 -0.04 1.68 1.79 2baoA1 LYS 7 HE2 0.04 0.03 0.04 -0.04 2.99 3.06 2baoA1 LYS 7 HE3 0.03 -0.01 0.04 -0.04 2.99 3.02 2baoA1 ILE 8 H 0.35 0.29 0.21 -0.55 8.25 8.54 2baoA1 ILE 8 HA -0.09 0.10 0.40 -0.75 4.18 3.84 2baoA1 ILE 8 HB -0.08 0.02 0.11 -0.04 1.89 1.90 2baoA1 ILE 8 HG12 -0.50 0.06 0.08 -0.04 1.49 1.09 2baoA1 ILE 8 HG13 -0.18 -0.01 0.02 -0.04 1.21 1.00 2baoA1 ILE 8 HG23 0.20 0.02 0.06 -0.04 0.93 1.17 2baoA1 ILE 8 HD13 -0.74 0.00 -0.17 -0.04 0.88 -0.07 2baoA1 PHE 9 H 0.37 -0.21 -2.33 -0.55 8.34 5.61 2baoA1 PHE 9 HA 0.00 0.09 0.48 -0.75 4.62 4.43 2baoA1 PHE 9 HB2 0.00 0.17 -0.39 -0.04 3.15 2.89 2baoA1 PHE 9 HB3 0.00 0.00 -0.01 -0.04 3.06 3.01 2baoA1 PHE 9 HD2 0.00 -0.14 -0.27 -0.04 7.28 6.83 2baoA1 PHE 9 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 2baoA1 PHE 9 HZ 0.00 -0.11 -0.05 -0.04 7.32 7.12 2baoA1 GLY 10 H 0.03 0.64 -0.10 -0.55 8.43 8.46 2baoA1 GLY 10 HA2 0.03 0.01 0.32 -0.51 4.01 3.86 2baoA1 GLY 10 HA3 0.01 -0.06 0.28 -0.51 4.01 3.72 2baoA1 ASN 11 H 0.02 0.06 0.08 -0.55 8.53 8.14 2baoA1 ASN 11 HA 0.02 -0.02 0.22 -0.75 4.76 4.23 2baoA1 ASN 11 HB2 0.03 -0.08 0.05 -0.04 2.88 2.84 2baoA1 ASN 11 HB3 0.04 0.12 -0.27 -0.04 2.79 2.63 2baoA1 ASN 11 HD21 0.09 0.66 -0.06 -0.04 7.03 7.68 2baoA1 ASN 11 HD22 0.06 -0.17 0.04 -0.04 7.74 7.63