============================================================================= 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 ============================================================================= 3n3xB1 SER 1 HA 0.00 -0.03 0.19 -0.75 4.49 3.89 3n3xB1 SER 1 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 3n3xB1 SER 1 HB3 0.00 -0.05 0.06 -0.04 3.93 3.91 3n3xB1 ASP 2 H 0.00 0.06 0.07 -0.55 8.40 7.98 3n3xB1 ASP 2 HA 0.00 -0.01 0.13 -0.75 4.63 3.99 3n3xB1 ASP 2 HB2 0.00 0.06 0.16 -0.04 2.71 2.89 3n3xB1 ASP 2 HB3 0.00 -0.04 0.13 -0.04 2.70 2.74 3n3xB1 ASP 3 H 0.00 0.07 0.07 -0.55 8.40 7.99 3n3xB1 ASP 3 HA 0.00 0.14 0.31 -0.75 4.63 4.33 3n3xB1 ASP 3 HB2 0.00 0.05 -0.19 -0.04 2.71 2.53 3n3xB1 ASP 3 HB3 0.00 -0.44 0.25 -0.04 2.70 2.47 3n3xB1 ASP 4 H 0.00 0.07 0.12 -0.55 8.40 8.04 3n3xB1 ASP 4 HA 0.00 -0.07 0.21 -0.75 4.63 4.01 3n3xB1 ASP 4 HB2 0.00 0.00 -0.03 -0.04 2.71 2.64 3n3xB1 ASP 4 HB3 0.00 0.00 0.13 -0.04 2.70 2.79 3n3xB1 MET 5 H 0.00 0.04 0.05 -0.55 8.47 8.01 3n3xB1 MET 5 HA 0.00 0.01 0.28 -0.75 4.52 4.05 3n3xB1 MET 5 HB2 0.00 0.14 -0.28 -0.04 2.15 1.97 3n3xB1 MET 5 HB3 0.00 -0.22 0.15 -0.04 2.03 1.92 3n3xB1 MET 5 HG2 0.00 -0.03 -0.06 -0.04 2.63 2.51 3n3xB1 MET 5 HG3 0.00 0.03 -0.00 -0.04 2.56 2.55 3n3xB1 MET 5 HE3 0.00 0.01 0.02 -0.04 2.10 2.08 3n3xB1 GLY 6 H 0.00 0.07 0.06 -0.55 8.43 8.02 3n3xB1 GLY 6 HA2 0.00 0.04 0.21 -0.51 4.01 3.75 3n3xB1 GLY 6 HA3 0.00 0.29 0.74 -0.51 4.01 4.53