============================================================================= 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 ============================================================================= 1xvmB1 GLY 2001 H 0.00 -0.06 0.13 -0.55 8.43 7.96 1xvmB1 GLY 2001 HA2 0.00 0.01 0.11 -0.51 4.01 3.62 1xvmB1 GLY 2001 HA3 0.00 -0.04 0.16 -0.51 4.01 3.61 1xvmB1 ALA 2002 H 0.00 -0.01 0.08 -0.55 8.40 7.92 1xvmB1 ALA 2002 HA 0.00 0.04 0.43 -0.75 4.34 4.05 1xvmB1 ALA 2002 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1xvmB1 ARG 2003 H 0.00 0.08 0.10 -0.55 8.46 8.08 1xvmB1 ARG 2003 HA 0.00 0.27 0.65 -0.75 4.34 4.50 1xvmB1 ARG 2003 HB2 0.00 -0.02 0.10 -0.04 1.90 1.94 1xvmB1 ARG 2003 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 1xvmB1 ARG 2003 HG2 0.00 0.02 -0.09 -0.04 1.67 1.56 1xvmB1 ARG 2003 HG3 0.00 0.16 -0.13 -0.04 1.67 1.66 1xvmB1 ARG 2003 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1xvmB1 ARG 2003 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16