============================================================================= 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 ============================================================================= 3kd7G1 MET 1 HA 0.00 -0.08 0.21 -0.75 4.52 3.90 3kd7G1 MET 1 HB2 0.00 -0.03 -0.01 -0.04 2.15 2.08 3kd7G1 MET 1 HB3 0.00 0.04 -0.05 -0.04 2.03 1.97 3kd7G1 MET 1 HG2 0.00 -0.01 0.05 -0.04 2.63 2.62 3kd7G1 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.54 3kd7G1 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 3kd7G1 GLU 2 H 0.00 0.10 0.12 -0.55 8.60 8.27 3kd7G1 GLU 2 HA 0.00 0.15 0.83 -0.75 4.29 4.51 3kd7G1 GLU 2 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 3kd7G1 GLU 2 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 3kd7G1 GLU 2 HG2 0.00 -0.04 -0.07 -0.04 2.34 2.19 3kd7G1 GLU 2 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 3kd7G1 GLU 3 H 0.00 0.08 0.14 -0.55 8.60 8.27 3kd7G1 GLU 3 HA 0.00 0.17 0.64 -0.75 4.29 4.34 3kd7G1 GLU 3 HB2 0.00 -0.01 0.06 -0.04 2.09 2.09 3kd7G1 GLU 3 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 3kd7G1 GLU 3 HG2 0.00 0.03 -0.04 -0.04 2.34 2.28 3kd7G1 GLU 3 HG3 0.00 0.04 -0.06 -0.04 2.34 2.28 3kd7G1 VAL 4 H 0.00 0.23 0.16 -0.55 8.24 8.09 3kd7G1 VAL 4 HA 0.00 0.16 0.78 -0.75 4.13 4.31 3kd7G1 VAL 4 HB 0.00 -0.02 -0.05 -0.04 2.12 2.01 3kd7G1 VAL 4 HG13 0.00 0.03 -0.09 -0.04 0.97 0.88 3kd7G1 VAL 4 HG23 0.00 -0.00 -0.01 -0.04 0.95 0.89 3kd7G1 ASP 5 H 0.00 0.25 0.03 -0.55 8.40 8.13 3kd7G1 ASP 5 HA 0.00 0.25 0.70 -0.75 4.63 4.83 3kd7G1 ASP 5 HB2 0.00 0.01 0.04 -0.04 2.71 2.72 3kd7G1 ASP 5 HB3 0.00 0.03 0.06 -0.04 2.70 2.75