============================================================================= 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 -1.511 1.172 -2.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baoA2 GLY 2 H 0.05 -0.22 0.04 -0.55 8.43 7.76 2baoA2 GLY 2 HA2 -0.01 0.07 0.21 -0.51 4.01 3.78 2baoA2 GLY 2 HA3 0.01 -0.02 0.21 -0.51 4.01 3.70 2baoA2 LYS 3 H 0.00 0.09 0.17 -0.55 8.42 8.14 2baoA2 LYS 3 HA -0.05 0.31 0.83 -0.75 4.32 4.66 2baoA2 LYS 3 HB2 -0.00 -0.03 0.11 -0.04 1.87 1.90 2baoA2 LYS 3 HB3 -0.01 0.05 0.03 -0.04 1.79 1.83 2baoA2 LYS 3 HG2 -0.03 0.07 0.04 -0.04 1.46 1.51 2baoA2 LYS 3 HG3 -0.02 -0.01 -0.14 -0.04 1.46 1.25 2baoA2 LYS 3 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 2baoA2 LYS 3 HD3 -0.01 0.04 -0.01 -0.04 1.68 1.66 2baoA2 LYS 3 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.96 2baoA2 LYS 3 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 2baoA2 VAL 4 H 0.03 0.00 0.17 -0.55 8.24 7.89 2baoA2 VAL 4 HA 0.05 0.22 0.60 -0.75 4.13 4.25 2baoA2 VAL 4 HB 0.05 0.10 0.11 -0.04 2.12 2.34 2baoA2 VAL 4 HG13 0.08 -0.02 0.05 -0.04 0.97 1.05 2baoA2 VAL 4 HG23 0.11 -0.00 0.03 -0.04 0.95 1.05 2baoA2 LEU 5 H -0.00 -0.18 -0.39 -0.55 8.37 7.25 2baoA2 LEU 5 HA 0.28 0.08 0.18 -0.75 4.35 4.13 2baoA2 LEU 5 HB2 -0.02 -0.09 -0.10 -0.04 1.64 1.39 2baoA2 LEU 5 HB3 -0.17 0.19 -0.59 -0.04 1.64 1.03 2baoA2 LEU 5 HG -0.43 -0.02 0.08 -0.04 1.64 1.23 2baoA2 LEU 5 HD13 -0.06 0.02 0.03 -0.04 0.93 0.89 2baoA2 LEU 5 HD23 -0.41 0.01 -0.27 -0.04 0.89 0.17 2baoA2 SER 6 H -0.14 0.00 -1.58 -0.55 8.46 6.19 2baoA2 SER 6 HA -0.77 0.31 0.99 -0.75 4.49 4.26 2baoA2 SER 6 HB2 -0.25 0.02 -0.18 -0.04 3.95 3.50 2baoA2 SER 6 HB3 -0.11 0.03 -0.08 -0.04 3.93 3.73 2baoA2 LYS 7 H 0.37 0.53 0.17 -0.55 8.42 8.94 2baoA2 LYS 7 HA 0.14 0.30 0.88 -0.75 4.32 4.89 2baoA2 LYS 7 HB2 0.08 0.02 0.04 -0.04 1.87 1.96 2baoA2 LYS 7 HB3 0.07 0.06 0.06 -0.04 1.79 1.95 2baoA2 LYS 7 HG2 0.12 -0.10 0.24 -0.04 1.46 1.67 2baoA2 LYS 7 HG3 0.21 -0.18 0.37 -0.04 1.46 1.81 2baoA2 LYS 7 HD2 0.08 -0.09 0.15 -0.04 1.69 1.78 2baoA2 LYS 7 HD3 0.06 0.03 0.06 -0.04 1.68 1.79 2baoA2 LYS 7 HE2 0.04 0.04 0.06 -0.04 2.99 3.08 2baoA2 LYS 7 HE3 0.03 -0.04 0.07 -0.04 2.99 3.02 2baoA2 ILE 8 H 0.40 0.29 0.20 -0.55 8.25 8.59 2baoA2 ILE 8 HA -0.08 0.13 0.46 -0.75 4.18 3.93 2baoA2 ILE 8 HB -0.07 0.03 0.11 -0.04 1.89 1.91 2baoA2 ILE 8 HG12 -0.53 0.05 0.05 -0.04 1.49 1.01 2baoA2 ILE 8 HG13 -0.17 0.00 0.02 -0.04 1.21 1.01 2baoA2 ILE 8 HG23 0.21 0.03 0.06 -0.04 0.93 1.19 2baoA2 ILE 8 HD13 -0.49 0.00 -0.15 -0.04 0.88 0.20 2baoA2 PHE 9 H 0.39 -0.13 -1.86 -0.55 8.34 6.19 2baoA2 PHE 9 HA 0.00 0.10 0.42 -0.75 4.62 4.39 2baoA2 PHE 9 HB2 0.00 0.18 -0.42 -0.04 3.15 2.87 2baoA2 PHE 9 HB3 0.00 0.01 -0.05 -0.04 3.06 2.98 2baoA2 PHE 9 HD2 0.00 -0.15 -0.25 -0.04 7.28 6.84 2baoA2 PHE 9 HE2 0.00 -0.01 -0.06 -0.04 7.38 7.27 2baoA2 PHE 9 HZ 0.00 -0.10 -0.05 -0.04 7.32 7.13 2baoA2 GLY 10 H 0.03 0.45 -0.40 -0.55 8.43 7.96 2baoA2 GLY 10 HA2 0.04 0.03 0.34 -0.51 4.01 3.92 2baoA2 GLY 10 HA3 0.00 -0.10 0.28 -0.51 4.01 3.68 2baoA2 ASN 11 H 0.00 0.00 -0.03 -0.55 8.53 7.97 2baoA2 ASN 11 HA 0.02 -0.02 0.18 -0.75 4.76 4.18 2baoA2 ASN 11 HB2 0.02 0.01 0.07 -0.04 2.88 2.94 2baoA2 ASN 11 HB3 0.01 -0.04 0.08 -0.04 2.79 2.79 2baoA2 ASN 11 HD21 0.02 0.64 -0.26 -0.04 7.03 7.39 2baoA2 ASN 11 HD22 -0.03 -0.05 -0.23 -0.04 7.74 7.39