============================================================================= 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 ============================================================================= 2i0iE1 ARG 2001 HA 0.00 -0.04 0.15 -0.75 4.34 3.69 2i0iE1 ARG 2001 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 2i0iE1 ARG 2001 HB3 0.00 0.02 0.15 -0.04 1.80 1.93 2i0iE1 ARG 2001 HG2 0.00 0.01 0.02 -0.04 1.67 1.66 2i0iE1 ARG 2001 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 2i0iE1 ARG 2001 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 2i0iE1 ARG 2001 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 2i0iE1 ARG 2002 H 0.00 0.10 0.06 -0.55 8.46 8.07 2i0iE1 ARG 2002 HA 0.00 -0.07 0.39 -0.75 4.34 3.91 2i0iE1 ARG 2002 HB2 0.00 -0.02 -0.01 -0.04 1.90 1.84 2i0iE1 ARG 2002 HB3 0.00 -0.01 -0.06 -0.04 1.80 1.69 2i0iE1 ARG 2002 HG2 0.00 0.00 0.02 -0.04 1.67 1.65 2i0iE1 ARG 2002 HG3 0.00 0.01 0.07 -0.04 1.67 1.71 2i0iE1 ARG 2002 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.17 2i0iE1 ARG 2002 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2i0iE1 GLU 2003 H 0.00 0.19 0.09 -0.55 8.60 8.34 2i0iE1 GLU 2003 HA 0.00 0.13 0.86 -0.75 4.29 4.53 2i0iE1 GLU 2003 HB2 0.00 0.15 -0.13 -0.04 2.09 2.07 2i0iE1 GLU 2003 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 2i0iE1 GLU 2003 HG2 0.00 -0.06 -0.24 -0.04 2.34 2.00 2i0iE1 GLU 2003 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 2i0iE1 THR 2004 H 0.00 0.23 0.14 -0.55 8.28 8.10 2i0iE1 THR 2004 HA 0.00 0.20 1.02 -0.75 4.39 4.85 2i0iE1 THR 2004 HB 0.00 -0.01 -0.02 -0.04 4.32 4.25 2i0iE1 THR 2004 HG23 0.00 0.03 -0.12 -0.04 1.22 1.08 2i0iE1 GLN 2005 H 0.00 0.19 0.13 -0.55 8.47 8.24 2i0iE1 GLN 2005 HA 0.00 0.10 0.73 -0.75 4.36 4.44 2i0iE1 GLN 2005 HB2 0.00 0.02 0.16 -0.04 2.15 2.29 2i0iE1 GLN 2005 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 2i0iE1 GLN 2005 HG2 0.00 0.02 -0.00 -0.04 2.40 2.38 2i0iE1 GLN 2005 HG3 0.00 0.03 -0.10 -0.04 2.39 2.28 2i0iE1 GLN 2005 HE21 0.00 0.10 -0.02 -0.04 6.97 7.01 2i0iE1 GLN 2005 HE22 0.00 0.00 -0.13 -0.04 7.69 7.52 2i0iE1 VAL 2006 H 0.00 0.17 0.09 -0.55 8.24 7.95 2i0iE1 VAL 2006 HA 0.00 0.26 0.76 -0.75 4.13 4.39 2i0iE1 VAL 2006 HB 0.00 0.02 0.05 -0.04 2.12 2.14 2i0iE1 VAL 2006 HG13 0.00 0.01 -0.20 -0.04 0.97 0.75 2i0iE1 VAL 2006 HG23 0.00 0.02 0.05 -0.04 0.95 0.98