============================================================================= 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 ============================================================================= 1yp1B1 LYS 1 HA 0.00 -0.03 0.19 -0.75 4.32 3.73 1yp1B1 LYS 1 HB2 0.00 0.00 0.05 -0.04 1.87 1.88 1yp1B1 LYS 1 HB3 0.00 -0.09 0.09 -0.04 1.79 1.75 1yp1B1 LYS 1 HG2 0.00 -0.00 -0.08 -0.04 1.46 1.33 1yp1B1 LYS 1 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 1yp1B1 LYS 1 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1yp1B1 LYS 1 HD3 0.00 -0.01 -0.21 -0.04 1.68 1.43 1yp1B1 LYS 1 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.87 1yp1B1 LYS 1 HE3 0.00 0.01 -0.03 -0.04 2.99 2.92 1yp1B1 ASN 2 H 0.00 0.13 0.07 -0.55 8.53 8.18 1yp1B1 ASN 2 HA 0.00 0.14 0.86 -0.75 4.76 5.01 1yp1B1 ASN 2 HB2 0.00 -0.02 0.08 -0.04 2.88 2.90 1yp1B1 ASN 2 HB3 0.00 -0.01 0.12 -0.04 2.79 2.86 1yp1B1 ASN 2 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1yp1B1 ASN 2 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1yp1B1 LEU 3 H 0.00 0.19 0.07 -0.55 8.37 8.08 1yp1B1 LEU 3 HA 0.00 0.36 0.92 -0.75 4.35 4.88 1yp1B1 LEU 3 HB2 0.00 -0.02 0.07 -0.04 1.64 1.65 1yp1B1 LEU 3 HB3 0.00 0.02 0.01 -0.04 1.64 1.62 1yp1B1 LEU 3 HG 0.00 0.04 -0.36 -0.04 1.64 1.28 1yp1B1 LEU 3 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 1yp1B1 LEU 3 HD23 0.00 0.00 -0.08 -0.04 0.89 0.77