============================================================================= 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 -0.965 0.575 -1.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2baoA7 GLY 2 H 0.07 -0.24 0.04 -0.55 8.43 7.75 2baoA7 GLY 2 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 2baoA7 GLY 2 HA3 0.02 -0.02 0.22 -0.51 4.01 3.72 2baoA7 LYS 3 H 0.02 0.11 0.17 -0.55 8.42 8.17 2baoA7 LYS 3 HA -0.03 0.30 0.81 -0.75 4.32 4.65 2baoA7 LYS 3 HB2 0.01 -0.03 0.10 -0.04 1.87 1.90 2baoA7 LYS 3 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 2baoA7 LYS 3 HG2 -0.01 0.06 0.03 -0.04 1.46 1.50 2baoA7 LYS 3 HG3 -0.01 -0.01 -0.22 -0.04 1.46 1.18 2baoA7 LYS 3 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 2baoA7 LYS 3 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2baoA7 LYS 3 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2baoA7 LYS 3 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2baoA7 VAL 4 H 0.06 -0.02 0.16 -0.55 8.24 7.89 2baoA7 VAL 4 HA 0.09 0.24 0.64 -0.75 4.13 4.35 2baoA7 VAL 4 HB 0.07 0.10 0.10 -0.04 2.12 2.35 2baoA7 VAL 4 HG13 0.11 -0.02 0.05 -0.04 0.97 1.07 2baoA7 VAL 4 HG23 0.13 -0.00 0.03 -0.04 0.95 1.06 2baoA7 LEU 5 H 0.05 -0.18 -0.35 -0.55 8.37 7.35 2baoA7 LEU 5 HA 0.41 0.08 0.18 -0.75 4.35 4.26 2baoA7 LEU 5 HB2 0.02 -0.07 -0.07 -0.04 1.64 1.48 2baoA7 LEU 5 HB3 -0.12 0.20 -0.52 -0.04 1.64 1.16 2baoA7 LEU 5 HG -0.21 -0.02 0.09 -0.04 1.64 1.46 2baoA7 LEU 5 HD13 -0.03 0.02 0.03 -0.04 0.93 0.91 2baoA7 LEU 5 HD23 -0.31 0.01 -0.24 -0.04 0.89 0.30 2baoA7 SER 6 H -0.12 -0.06 -1.95 -0.55 8.46 5.78 2baoA7 SER 6 HA -0.98 0.30 1.01 -0.75 4.49 4.06 2baoA7 SER 6 HB2 -0.25 0.02 -0.21 -0.04 3.95 3.47 2baoA7 SER 6 HB3 -0.11 0.05 -0.09 -0.04 3.93 3.74 2baoA7 LYS 7 H 0.84 0.51 0.19 -0.55 8.42 9.41 2baoA7 LYS 7 HA 0.21 0.27 0.86 -0.75 4.32 4.90 2baoA7 LYS 7 HB2 0.09 0.06 0.02 -0.04 1.87 1.99 2baoA7 LYS 7 HB3 0.13 0.03 0.03 -0.04 1.79 1.94 2baoA7 LYS 7 HG2 0.34 0.23 0.36 -0.04 1.46 2.35 2baoA7 LYS 7 HG3 0.07 0.08 -0.04 -0.04 1.46 1.53 2baoA7 LYS 7 HD2 0.07 -0.03 0.06 -0.04 1.69 1.75 2baoA7 LYS 7 HD3 0.05 0.05 0.01 -0.04 1.68 1.75 2baoA7 LYS 7 HE2 0.06 0.05 0.04 -0.04 2.99 3.10 2baoA7 LYS 7 HE3 0.11 -0.05 0.17 -0.04 2.99 3.18 2baoA7 ILE 8 H 0.28 0.23 0.15 -0.55 8.25 8.36 2baoA7 ILE 8 HA -0.26 0.11 0.35 -0.75 4.18 3.62 2baoA7 ILE 8 HB -0.22 0.04 0.09 -0.04 1.89 1.76 2baoA7 ILE 8 HG12 -0.56 0.04 0.06 -0.04 1.49 0.99 2baoA7 ILE 8 HG13 -0.25 0.01 0.01 -0.04 1.21 0.93 2baoA7 ILE 8 HG23 0.04 0.03 0.04 -0.04 0.93 1.00 2baoA7 ILE 8 HD13 -0.90 0.00 -0.20 -0.04 0.88 -0.26 2baoA7 PHE 9 H -0.09 0.00 -1.49 -0.55 8.34 6.21 2baoA7 PHE 9 HA 0.00 0.15 0.63 -0.75 4.62 4.65 2baoA7 PHE 9 HB2 0.00 0.08 -0.20 -0.04 3.15 2.99 2baoA7 PHE 9 HB3 0.00 0.02 -0.00 -0.04 3.06 3.03 2baoA7 PHE 9 HD2 0.00 0.09 -0.63 -0.04 7.28 6.70 2baoA7 PHE 9 HE2 0.00 -0.44 0.10 -0.04 7.38 7.00 2baoA7 PHE 9 HZ 0.00 -0.06 -0.36 -0.04 7.32 6.85 2baoA7 GLY 10 H 0.07 0.49 -0.22 -0.55 8.43 8.24 2baoA7 GLY 10 HA2 0.05 0.18 0.78 -0.51 4.01 4.51 2baoA7 GLY 10 HA3 0.08 0.02 0.35 -0.51 4.01 3.95 2baoA7 ASN 11 H -0.04 0.10 -0.33 -0.55 8.53 7.71 2baoA7 ASN 11 HA -0.01 0.15 0.38 -0.75 4.76 4.53 2baoA7 ASN 11 HB2 -0.05 -0.05 -0.09 -0.04 2.88 2.64 2baoA7 ASN 11 HB3 -0.02 -0.02 0.02 -0.04 2.79 2.73 2baoA7 ASN 11 HD21 0.01 0.67 -0.23 -0.04 7.03 7.44 2baoA7 ASN 11 HD22 0.04 -0.09 -0.09 -0.04 7.74 7.56