============================================================================= 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 ============================================================================= 1b5iB1 LYS 1 HA 0.00 -0.08 0.18 -0.75 4.32 3.66 1b5iB1 LYS 1 HB2 0.00 0.05 -0.03 -0.04 1.87 1.86 1b5iB1 LYS 1 HB3 0.00 -0.03 0.04 -0.04 1.79 1.76 1b5iB1 LYS 1 HG2 0.00 -0.03 0.00 -0.04 1.46 1.40 1b5iB1 LYS 1 HG3 0.00 0.01 -0.16 -0.04 1.46 1.27 1b5iB1 LYS 1 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.60 1b5iB1 LYS 1 HD3 0.00 0.02 -0.04 -0.04 1.68 1.63 1b5iB1 LYS 1 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1b5iB1 LYS 1 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1b5iB1 ASN 2 H 0.00 0.07 0.08 -0.55 8.53 8.13 1b5iB1 ASN 2 HA 0.00 0.09 0.63 -0.75 4.76 4.73 1b5iB1 ASN 2 HB2 0.00 -0.01 0.14 -0.04 2.88 2.97 1b5iB1 ASN 2 HB3 0.00 -0.01 -0.05 -0.04 2.79 2.69 1b5iB1 ASN 2 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1b5iB1 ASN 2 HD22 0.00 -0.00 0.03 -0.04 7.74 7.72 1b5iB1 LYS 3 H 0.00 0.12 0.08 -0.55 8.42 8.06 1b5iB1 LYS 3 HA 0.00 0.28 0.82 -0.75 4.32 4.66 1b5iB1 LYS 3 HB2 0.00 0.09 -0.12 -0.04 1.87 1.80 1b5iB1 LYS 3 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 1b5iB1 LYS 3 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 1b5iB1 LYS 3 HG3 0.00 0.03 0.05 -0.04 1.46 1.49 1b5iB1 LYS 3 HD2 0.00 0.04 -0.03 -0.04 1.69 1.65 1b5iB1 LYS 3 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.62 1b5iB1 LYS 3 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 1b5iB1 LYS 3 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94