============================================================================= 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 ============================================================================= 2i0lC1 ARG 2001 HA 0.00 -0.08 0.19 -0.75 4.34 3.70 2i0lC1 ARG 2002 H 0.00 0.12 0.06 -0.55 8.46 8.08 2i0lC1 ARG 2002 HA 0.00 0.20 0.95 -0.75 4.34 4.74 2i0lC1 ARG 2002 HB2 0.00 -0.03 0.12 -0.04 1.90 1.95 2i0lC1 ARG 2002 HB3 0.00 -0.02 -0.05 -0.04 1.80 1.68 2i0lC1 ARG 2002 HG2 0.00 0.09 -0.24 -0.04 1.67 1.49 2i0lC1 ARG 2002 HG3 0.00 -0.02 -0.05 -0.04 1.67 1.56 2i0lC1 ARG 2002 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 2i0lC1 ARG 2002 HD3 0.00 0.04 -0.04 -0.04 3.22 3.18 2i0lC1 GLU 2003 H 0.00 0.29 0.11 -0.55 8.60 8.44 2i0lC1 GLU 2003 HA 0.00 0.10 0.67 -0.75 4.29 4.31 2i0lC1 GLU 2003 HB2 0.00 0.02 0.02 -0.04 2.09 2.10 2i0lC1 GLU 2003 HB3 0.00 0.00 0.08 -0.04 1.99 2.03 2i0lC1 GLU 2003 HG2 0.00 -0.03 -0.25 -0.04 2.34 2.01 2i0lC1 GLU 2003 HG3 0.00 0.02 -0.19 -0.04 2.34 2.13 2i0lC1 THR 2004 H 0.00 0.18 0.07 -0.55 8.28 7.99 2i0lC1 THR 2004 HA 0.00 0.26 1.18 -0.75 4.39 5.07 2i0lC1 THR 2004 HB 0.00 -0.01 -0.06 -0.04 4.32 4.21 2i0lC1 THR 2004 HG23 0.00 0.04 -0.14 -0.04 1.22 1.08 2i0lC1 GLN 2005 H 0.00 0.17 0.14 -0.55 8.47 8.24 2i0lC1 GLN 2005 HA 0.00 0.04 0.52 -0.75 4.36 4.16 2i0lC1 GLN 2005 HB2 0.00 0.01 0.18 -0.04 2.15 2.29 2i0lC1 GLN 2005 HB3 0.00 0.03 0.01 -0.04 2.02 2.02 2i0lC1 GLN 2005 HG2 0.00 0.00 0.00 -0.04 2.40 2.37 2i0lC1 GLN 2005 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 2i0lC1 GLN 2005 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 2i0lC1 GLN 2005 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2i0lC1 VAL 2006 H 0.00 0.13 0.11 -0.55 8.24 7.93 2i0lC1 VAL 2006 HA 0.00 0.25 0.73 -0.75 4.13 4.35 2i0lC1 VAL 2006 HB 0.00 0.02 0.05 -0.04 2.12 2.14 2i0lC1 VAL 2006 HG13 0.00 0.00 0.03 -0.04 0.97 0.96 2i0lC1 VAL 2006 HG23 0.00 0.03 -0.29 -0.04 0.95 0.65