============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3b80C1 ASN 201 HA 0.00 -0.04 0.19 -0.75 4.76 4.15 3b80C1 ASN 201 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 3b80C1 ASN 201 HB3 0.00 -0.01 -0.09 -0.04 2.79 2.65 3b80C1 ASN 201 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 3b80C1 ASN 201 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 3b80C1 LEU 202 H 0.00 0.14 0.02 -0.55 8.37 7.99 3b80C1 LEU 202 HA 0.00 0.29 0.43 -0.75 4.35 4.31 3b80C1 LEU 202 HB2 0.00 0.00 -0.11 -0.04 1.64 1.49 3b80C1 LEU 202 HB3 0.00 0.00 -0.02 -0.04 1.64 1.57 3b80C1 LEU 202 HG 0.00 -0.03 -0.12 -0.04 1.64 1.44 3b80C1 LEU 202 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 3b80C1 LEU 202 HD23 0.00 0.05 -0.19 -0.04 0.89 0.72 3b80C1 GLN 205 HA 0.00 -0.15 0.30 -0.75 4.36 3.76 3b80C1 GLN 205 HB2 0.00 0.00 0.02 -0.04 2.15 2.13 3b80C1 GLN 205 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 3b80C1 GLN 205 HG2 0.00 -0.13 -0.08 -0.04 2.40 2.15 3b80C1 GLN 205 HG3 0.00 0.01 -0.03 -0.04 2.39 2.32 3b80C1 GLN 205 HE21 0.00 0.00 -0.03 -0.04 6.97 6.90 3b80C1 GLN 205 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.61 3b80C1 ILE 206 H 0.00 0.06 0.02 -0.55 8.25 7.78 3b80C1 ILE 206 HA 0.00 0.22 0.65 -0.75 4.18 4.29 3b80C1 ILE 206 HB 0.00 -0.01 0.05 -0.04 1.89 1.89 3b80C1 ILE 206 HG12 0.00 0.02 -0.02 -0.04 1.49 1.44 3b80C1 ILE 206 HG13 0.00 -0.03 0.03 -0.04 1.21 1.17 3b80C1 ILE 206 HG23 0.00 0.02 -0.18 -0.04 0.93 0.73 3b80C1 ILE 206 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87