============================================================================= 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 ============================================================================= 1zysB1 ALA 301 HA 0.00 -0.09 0.23 -0.75 4.34 3.73 1zysB1 ALA 301 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 1zysB1 SER 302 H 0.00 0.18 0.15 -0.55 8.46 8.24 1zysB1 SER 302 HA 0.00 0.17 0.69 -0.75 4.49 4.59 1zysB1 SER 302 HB2 0.00 -0.02 0.10 -0.04 3.95 4.00 1zysB1 SER 302 HB3 0.00 0.08 -0.15 -0.04 3.93 3.82 1zysB1 VAL 303 H 0.00 0.29 0.19 -0.55 8.24 8.17 1zysB1 VAL 303 HA 0.00 0.15 0.68 -0.75 4.13 4.20 1zysB1 VAL 303 HB 0.00 0.05 0.07 -0.04 2.12 2.20 1zysB1 VAL 303 HG13 0.00 -0.00 -0.23 -0.04 0.97 0.70 1zysB1 VAL 303 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 1zysB1 SER 304 H 0.00 0.18 0.16 -0.55 8.46 8.25 1zysB1 SER 304 HA 0.00 0.22 1.00 -0.75 4.49 4.96 1zysB1 SER 304 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 1zysB1 SER 304 HB3 0.00 0.04 0.00 -0.04 3.93 3.93 1zysB1 ALA 305 H 0.00 0.15 0.06 -0.55 8.40 8.07 1zysB1 ALA 305 HA 0.00 0.21 0.47 -0.75 4.34 4.26 1zysB1 ALA 305 HB3 0.00 0.03 0.04 -0.04 1.41 1.44