============================================================================= 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 ============================================================================= 1cmiD1 GLU 3 H 0.00 0.00 0.01 -0.55 8.60 8.07 1cmiD1 GLU 3 HA 0.00 -0.06 0.38 -0.75 4.29 3.86 1cmiD1 GLU 3 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 1cmiD1 GLU 3 HB3 0.00 0.08 0.45 -0.04 1.99 2.48 1cmiD1 GLU 3 HG2 0.00 -0.01 -0.14 -0.04 2.34 2.15 1cmiD1 GLU 3 HG3 0.00 -0.03 0.02 -0.04 2.34 2.28 1cmiD1 MET 4 H 0.00 0.07 0.15 -0.55 8.47 8.14 1cmiD1 MET 4 HA 0.00 0.22 0.77 -0.75 4.52 4.76 1cmiD1 MET 4 HB2 0.00 -0.01 0.02 -0.04 2.15 2.12 1cmiD1 MET 4 HB3 0.00 -0.00 0.08 -0.04 2.03 2.07 1cmiD1 MET 4 HG2 0.00 -0.12 0.00 -0.04 2.63 2.48 1cmiD1 MET 4 HG3 0.00 0.03 0.00 -0.04 2.56 2.55 1cmiD1 MET 4 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1cmiD1 LYS 5 H 0.00 0.26 0.15 -0.55 8.42 8.28 1cmiD1 LYS 5 HA 0.00 0.07 0.60 -0.75 4.32 4.24 1cmiD1 LYS 5 HB2 0.00 0.12 -0.18 -0.04 1.87 1.76 1cmiD1 LYS 5 HB3 0.00 -0.02 -0.05 -0.04 1.79 1.68 1cmiD1 LYS 5 HG2 0.00 0.04 -0.37 -0.04 1.46 1.09 1cmiD1 LYS 5 HG3 0.00 -0.02 0.05 -0.04 1.46 1.45 1cmiD1 LYS 5 HD2 0.00 0.01 -0.05 -0.04 1.69 1.62 1cmiD1 LYS 5 HD3 0.00 -0.03 -0.09 -0.04 1.68 1.52 1cmiD1 LYS 5 HE2 0.00 0.02 -0.06 -0.04 2.99 2.91 1cmiD1 LYS 5 HE3 0.00 0.00 -0.00 -0.04 2.99 2.94 1cmiD1 ASP 6 H 0.00 0.17 0.13 -0.55 8.40 8.16 1cmiD1 ASP 6 HA 0.00 0.12 0.80 -0.75 4.63 4.80 1cmiD1 ASP 6 HB2 0.00 -0.00 0.14 -0.04 2.71 2.80 1cmiD1 ASP 6 HB3 0.00 0.04 0.01 -0.04 2.70 2.71 1cmiD1 THR 7 H 0.00 0.26 0.22 -0.55 8.28 8.21 1cmiD1 THR 7 HA 0.00 0.18 0.90 -0.75 4.39 4.72 1cmiD1 THR 7 HB 0.00 -0.01 -0.01 -0.04 4.32 4.25 1cmiD1 THR 7 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 1cmiD1 GLY 8 H 0.00 0.26 0.19 -0.55 8.43 8.34 1cmiD1 GLY 8 HA2 0.00 0.18 0.89 -0.51 4.01 4.57 1cmiD1 GLY 8 HA3 0.00 0.03 0.30 -0.51 4.01 3.82 1cmiD1 ILE 9 H 0.00 0.30 0.20 -0.55 8.25 8.20 1cmiD1 ILE 9 HA 0.00 0.17 0.71 -0.75 4.18 4.30 1cmiD1 ILE 9 HB 0.00 0.02 0.03 -0.04 1.89 1.90 1cmiD1 ILE 9 HG12 0.00 -0.02 -0.05 -0.04 1.49 1.39 1cmiD1 ILE 9 HG13 0.00 -0.01 -0.38 -0.04 1.21 0.78 1cmiD1 ILE 9 HG23 0.00 0.01 -0.27 -0.04 0.93 0.63 1cmiD1 ILE 9 HD13 0.00 0.01 -0.11 -0.04 0.88 0.73 1cmiD1 GLN 10 H 0.00 0.26 0.13 -0.55 8.47 8.31 1cmiD1 GLN 10 HA 0.00 0.14 0.88 -0.75 4.36 4.63 1cmiD1 GLN 10 HB2 0.00 0.01 -0.10 -0.04 2.15 2.03 1cmiD1 GLN 10 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 1cmiD1 GLN 10 HG2 0.00 0.00 -0.06 -0.04 2.40 2.30 1cmiD1 GLN 10 HG3 0.00 -0.01 -0.26 -0.04 2.39 2.08 1cmiD1 GLN 10 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1cmiD1 GLN 10 HE22 0.00 -0.00 -0.16 -0.04 7.69 7.49 1cmiD1 VAL 11 H 0.00 0.21 0.10 -0.55 8.24 8.00 1cmiD1 VAL 11 HA 0.00 0.23 1.06 -0.75 4.13 4.66 1cmiD1 VAL 11 HB 0.00 -0.01 0.11 -0.04 2.12 2.18 1cmiD1 VAL 11 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 1cmiD1 VAL 11 HG23 0.00 0.00 -0.19 -0.04 0.95 0.72 1cmiD1 ASP 12 H 0.00 0.26 0.02 -0.55 8.40 8.14 1cmiD1 ASP 12 HA 0.00 0.15 1.00 -0.75 4.63 5.02 1cmiD1 ASP 12 HB2 0.00 -0.00 0.07 -0.04 2.71 2.74 1cmiD1 ASP 12 HB3 0.00 0.01 0.11 -0.04 2.70 2.78 1cmiD1 ARG 13 H 0.00 0.13 -0.10 -0.55 8.46 7.93 1cmiD1 ARG 13 HA 0.00 0.06 0.16 -0.75 4.34 3.80 1cmiD1 ARG 13 HB2 0.00 0.00 -0.48 -0.04 1.90 1.38 1cmiD1 ARG 13 HB3 0.00 0.06 0.18 -0.04 1.80 2.00 1cmiD1 ARG 13 HG2 0.00 -0.02 -0.00 -0.04 1.67 1.61 1cmiD1 ARG 13 HG3 0.00 0.01 -0.01 -0.04 1.67 1.63 1cmiD1 ARG 13 HD2 0.00 0.02 0.03 -0.04 3.22 3.23 1cmiD1 ARG 13 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20