============================================================================= 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 ============================================================================= 1al201 GLY 6 HA2 0.00 -0.03 0.18 -0.51 4.01 3.66 1al201 GLY 6 HA3 0.00 -0.07 0.19 -0.51 4.01 3.63 1al201 SER 7 H 0.00 0.20 0.08 -0.55 8.46 8.20 1al201 SER 7 HA 0.00 0.17 0.83 -0.75 4.49 4.73 1al201 SER 7 HB2 0.00 -0.06 0.01 -0.04 3.95 3.86 1al201 SER 7 HB3 0.00 0.07 -0.03 -0.04 3.93 3.94 1al201 SER 8 H 0.00 0.15 0.12 -0.55 8.46 8.19 1al201 SER 8 HA 0.00 0.18 0.87 -0.75 4.49 4.79 1al201 SER 8 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 1al201 SER 8 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 1al201 SER 9 H 0.00 0.21 0.05 -0.55 8.46 8.18 1al201 SER 9 HA 0.00 0.17 0.97 -0.75 4.49 4.88 1al201 SER 9 HB2 0.00 0.06 -0.21 -0.04 3.95 3.76 1al201 SER 9 HB3 0.00 -0.00 0.10 -0.04 3.93 3.99 1al201 THR 10 H 0.00 0.21 -0.01 -0.55 8.28 7.93 1al201 THR 10 HA 0.00 0.26 0.73 -0.75 4.39 4.63 1al201 THR 10 HB 0.00 0.03 0.05 -0.04 4.32 4.36 1al201 THR 10 HG23 0.00 0.00 -0.09 -0.04 1.22 1.09