============================================================================= 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 ============================================================================= 1xqhB1 LEU 369 HA 0.00 0.02 0.22 -0.75 4.35 3.83 1xqhB1 LEU 369 HB2 0.00 -0.09 0.10 -0.04 1.64 1.61 1xqhB1 LEU 369 HB3 0.00 0.01 -0.05 -0.04 1.64 1.56 1xqhB1 LEU 369 HG 0.00 -0.00 0.04 -0.04 1.64 1.63 1xqhB1 LEU 369 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 1xqhB1 LEU 369 HD23 0.00 0.01 0.03 -0.04 0.89 0.88 1xqhB1 LYS 370 H 0.00 0.07 0.05 -0.55 8.42 7.99 1xqhB1 LYS 370 HA 0.00 0.11 0.68 -0.75 4.32 4.35 1xqhB1 LYS 370 HB2 0.00 -0.01 0.16 -0.04 1.87 1.98 1xqhB1 LYS 370 HB3 0.00 -0.01 0.19 -0.04 1.79 1.92 1xqhB1 LYS 370 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 1xqhB1 LYS 370 HG3 0.00 -0.01 0.11 -0.04 1.46 1.51 1xqhB1 LYS 370 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1xqhB1 LYS 370 HD3 0.00 -0.00 0.05 -0.04 1.68 1.68 1xqhB1 LYS 370 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1xqhB1 LYS 370 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1xqhB1 SER 371 H 0.00 0.78 -0.50 -0.55 8.46 8.19 1xqhB1 SER 371 HA 0.00 0.10 0.36 -0.75 4.49 4.20 1xqhB1 SER 371 HB2 0.00 -0.03 0.06 -0.04 3.95 3.93 1xqhB1 SER 371 HB3 0.00 0.05 -0.26 -0.04 3.93 3.68 1xqhB1 LYS 373 HA 0.00 -0.11 0.16 -0.75 4.32 3.61 1xqhB1 LYS 373 HB2 0.00 -0.00 0.23 -0.04 1.87 2.05 1xqhB1 LYS 373 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 1xqhB1 LYS 373 HG2 0.00 -0.03 -0.26 -0.04 1.46 1.13 1xqhB1 LYS 373 HG3 0.00 0.02 -0.03 -0.04 1.46 1.41 1xqhB1 LYS 373 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1xqhB1 LYS 373 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.56 1xqhB1 LYS 373 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1xqhB1 LYS 373 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1xqhB1 GLY 374 H 0.00 0.05 0.04 -0.55 8.43 7.97 1xqhB1 GLY 374 HA2 0.00 0.06 0.32 -0.51 4.01 3.88 1xqhB1 GLY 374 HA3 0.00 0.01 0.10 -0.51 4.01 3.61