============================================================================= 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 5 1.000 50.775 -6.208 -69.689 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vacP1 SER 1 HA -0.00 -0.10 0.22 -0.75 4.49 3.84 1vacP1 SER 1 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 1vacP1 SER 1 HB3 -0.02 -0.03 0.02 -0.04 3.93 3.86 1vacP1 ILE 2 H -0.00 0.04 0.09 -0.55 8.25 7.83 1vacP1 ILE 2 HA -0.02 0.08 0.61 -0.75 4.18 4.10 1vacP1 ILE 2 HB 0.04 -0.03 0.09 -0.04 1.89 1.95 1vacP1 ILE 2 HG12 -0.06 0.21 0.01 -0.04 1.49 1.61 1vacP1 ILE 2 HG13 0.06 -0.05 0.09 -0.04 1.21 1.27 1vacP1 ILE 2 HG23 0.04 0.01 -0.04 -0.04 0.93 0.89 1vacP1 ILE 2 HD13 0.30 -0.02 0.01 -0.04 0.88 1.13 1vacP1 ILE 3 H -0.15 0.05 0.14 -0.55 8.25 7.74 1vacP1 ILE 3 HA -0.15 0.09 0.40 -0.75 4.18 3.77 1vacP1 ILE 3 HB -0.18 0.01 0.10 -0.04 1.89 1.78 1vacP1 ILE 3 HG12 -0.29 0.30 0.01 -0.04 1.49 1.46 1vacP1 ILE 3 HG13 -0.15 -0.04 0.11 -0.04 1.21 1.09 1vacP1 ILE 3 HG23 -0.68 -0.02 -0.13 -0.04 0.93 0.05 1vacP1 ILE 3 HD13 -0.14 -0.02 0.01 -0.04 0.88 0.69 1vacP1 ASN 4 H -0.18 0.13 0.16 -0.55 8.53 8.10 1vacP1 ASN 4 HA -0.09 0.10 0.73 -0.75 4.76 4.74 1vacP1 ASN 4 HB2 -0.02 0.03 0.06 -0.04 2.88 2.91 1vacP1 ASN 4 HB3 -0.05 0.02 0.09 -0.04 2.79 2.80 1vacP1 ASN 4 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.89 1vacP1 ASN 4 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.66 1vacP1 PHE 5 H 0.16 0.11 0.10 -0.55 8.34 8.15 1vacP1 PHE 5 HA 0.00 0.13 0.66 -0.75 4.62 4.66 1vacP1 PHE 5 HB2 0.00 -0.02 0.05 -0.04 3.15 3.13 1vacP1 PHE 5 HB3 0.00 0.09 0.05 -0.04 3.06 3.16 1vacP1 PHE 5 HD2 0.00 -0.01 0.02 -0.04 7.28 7.25 1vacP1 PHE 5 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 1vacP1 PHE 5 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 1vacP1 GLU 6 H 0.18 0.13 0.16 -0.55 8.60 8.52 1vacP1 GLU 6 HA 0.05 0.14 0.76 -0.75 4.29 4.49 1vacP1 GLU 6 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 1vacP1 GLU 6 HB3 0.06 0.00 0.03 -0.04 1.99 2.04 1vacP1 GLU 6 HG2 0.02 -0.01 0.03 -0.04 2.34 2.33 1vacP1 GLU 6 HG3 0.03 0.15 0.03 -0.04 2.34 2.51 1vacP1 LYS 7 H 0.04 0.10 0.13 -0.55 8.42 8.14 1vacP1 LYS 7 HA 0.03 0.07 0.55 -0.75 4.32 4.22 1vacP1 LYS 7 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 1vacP1 LYS 7 HB3 0.02 0.13 -0.00 -0.04 1.79 1.89 1vacP1 LYS 7 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 1vacP1 LYS 7 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.40 1vacP1 LYS 7 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 1vacP1 LYS 7 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 1vacP1 LYS 7 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1vacP1 LYS 7 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1vacP1 LEU 8 H 0.01 0.08 0.08 -0.55 8.37 8.00 1vacP1 LEU 8 HA 0.02 0.19 0.40 -0.75 4.35 4.20 1vacP1 LEU 8 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.70 1vacP1 LEU 8 HB3 0.00 0.02 0.07 -0.04 1.64 1.70 1vacP1 LEU 8 HG 0.00 0.03 -0.00 -0.04 1.64 1.63 1vacP1 LEU 8 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1vacP1 LEU 8 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85