============================================================================= 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 ============================================================================= 3ivvD1 ASP 96 HA 0.00 -0.11 0.23 -0.75 4.63 4.00 3ivvD1 GLU 97 H 0.00 0.07 0.08 -0.55 8.60 8.21 3ivvD1 GLU 97 HA 0.00 -0.00 0.28 -0.75 4.29 3.82 3ivvD1 VAL 98 H 0.00 0.06 -0.12 -0.55 8.24 7.62 3ivvD1 VAL 98 HA 0.00 0.14 0.65 -0.75 4.13 4.16 3ivvD1 VAL 98 HB 0.00 -0.06 0.08 -0.04 2.12 2.10 3ivvD1 VAL 98 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 3ivvD1 VAL 98 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 3ivvD1 THR 99 H 0.00 0.25 0.21 -0.55 8.28 8.19 3ivvD1 THR 99 HA 0.00 0.16 0.73 -0.75 4.39 4.53 3ivvD1 THR 99 HB 0.00 0.03 0.09 -0.04 4.32 4.40 3ivvD1 THR 99 HG23 0.00 0.01 -0.27 -0.04 1.22 0.91 3ivvD1 SER 100 H 0.00 0.24 0.18 -0.55 8.46 8.34 3ivvD1 SER 100 HA 0.00 0.14 0.90 -0.75 4.49 4.78 3ivvD1 SER 100 HB2 0.00 0.01 0.02 -0.04 3.95 3.93 3ivvD1 SER 100 HB3 0.00 0.15 0.16 -0.04 3.93 4.20 3ivvD1 THR 101 H 0.00 0.14 0.15 -0.55 8.28 8.03 3ivvD1 THR 101 HA 0.00 0.12 0.48 -0.75 4.39 4.24 3ivvD1 THR 101 HB 0.00 0.02 0.13 -0.04 4.32 4.43 3ivvD1 THR 101 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 3ivvD1 THR 102 H 0.00 0.06 -0.23 -0.55 8.28 7.56 3ivvD1 THR 102 HA 0.00 0.20 0.73 -0.75 4.39 4.56 3ivvD1 THR 102 HB 0.00 0.05 0.04 -0.04 4.32 4.37 3ivvD1 THR 102 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 3ivvD1 SER 103 H 0.00 0.30 0.17 -0.55 8.46 8.38 3ivvD1 SER 103 HA 0.00 0.12 0.59 -0.75 4.49 4.44 3ivvD1 SER 103 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.88 3ivvD1 SER 103 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 3ivvD1 SER 104 H 0.00 0.26 0.14 -0.55 8.46 8.32 3ivvD1 SER 104 HA 0.00 0.13 0.71 -0.75 4.49 4.58