============================================================================= 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 ============================================================================= 3i7nB1 ASN 5 HA 0.00 -0.03 0.26 -0.75 4.76 4.23 3i7nB1 ASN 5 HB2 0.00 0.10 0.08 -0.04 2.88 3.02 3i7nB1 ASN 5 HB3 0.00 -0.07 0.12 -0.04 2.79 2.80 3i7nB1 ASN 5 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 3i7nB1 ASN 5 HD22 0.00 0.07 0.03 -0.04 7.74 7.80 3i7nB1 ILE 6 H 0.00 0.17 0.13 -0.55 8.25 7.99 3i7nB1 ILE 6 HA 0.00 0.12 0.23 -0.75 4.18 3.77 3i7nB1 ILE 6 HB 0.00 0.05 0.13 -0.04 1.89 2.03 3i7nB1 ILE 6 HG12 0.00 -0.04 0.10 -0.04 1.49 1.51 3i7nB1 ILE 6 HG13 0.00 0.05 0.03 -0.04 1.21 1.25 3i7nB1 ILE 6 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 3i7nB1 ILE 6 HD13 0.00 0.01 -0.04 -0.04 0.88 0.82 3i7nB1 THR 7 H 0.00 0.09 -0.15 -0.55 8.28 7.67 3i7nB1 THR 7 HA 0.00 0.10 0.56 -0.75 4.39 4.29 3i7nB1 THR 7 HB 0.00 -0.00 0.03 -0.04 4.32 4.31 3i7nB1 THR 7 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 3i7nB1 ARG 8 H 0.00 0.23 -0.24 -0.55 8.46 7.90 3i7nB1 ARG 8 HA 0.00 0.05 0.50 -0.75 4.34 4.13 3i7nB1 ARG 8 HB2 0.00 0.21 0.16 -0.04 1.90 2.23 3i7nB1 ARG 8 HB3 0.00 0.00 0.07 -0.04 1.80 1.83 3i7nB1 ARG 8 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.60 3i7nB1 ARG 8 HG3 0.00 -0.07 0.02 -0.04 1.67 1.58 3i7nB1 ARG 8 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3i7nB1 ARG 8 HD3 0.00 0.05 0.03 -0.04 3.22 3.26 3i7nB1 ASP 9 H 0.00 0.34 -0.23 -0.55 8.40 7.97 3i7nB1 ASP 9 HA 0.00 0.05 0.23 -0.75 4.63 4.16 3i7nB1 ASP 9 HB2 0.00 0.12 0.08 -0.04 2.71 2.87 3i7nB1 ASP 9 HB3 0.00 -0.03 0.00 -0.04 2.70 2.63 3i7nB1 LEU 10 H 0.00 0.39 -0.27 -0.55 8.37 7.95 3i7nB1 LEU 10 HA 0.00 0.05 0.49 -0.75 4.35 4.14 3i7nB1 LEU 10 HB2 0.00 0.06 0.19 -0.04 1.64 1.85 3i7nB1 LEU 10 HB3 0.00 -0.02 0.05 -0.04 1.64 1.63 3i7nB1 LEU 10 HG 0.00 0.13 0.08 -0.04 1.64 1.81 3i7nB1 LEU 10 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 3i7nB1 LEU 10 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3i7nB1 ILE 11 H 0.00 0.45 -0.10 -0.55 8.25 8.05 3i7nB1 ILE 11 HA 0.00 0.01 0.44 -0.75 4.18 3.88 3i7nB1 ILE 11 HB 0.00 0.10 0.19 -0.04 1.89 2.14 3i7nB1 ILE 11 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 3i7nB1 ILE 11 HG13 0.00 -0.04 0.06 -0.04 1.21 1.19 3i7nB1 ILE 11 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 3i7nB1 ILE 11 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 3i7nB1 ARG 12 H 0.00 0.65 -0.13 -0.55 8.46 8.43 3i7nB1 ARG 12 HA 0.00 0.03 0.46 -0.75 4.34 4.08 3i7nB1 ARG 12 HB2 0.00 0.04 0.12 -0.04 1.90 2.02 3i7nB1 ARG 12 HB3 0.00 0.00 -0.05 -0.04 1.80 1.71 3i7nB1 ARG 12 HG2 0.00 -0.00 -0.00 -0.04 1.67 1.62 3i7nB1 ARG 12 HG3 0.00 -0.05 0.00 -0.04 1.67 1.58 3i7nB1 ARG 12 HD2 0.00 0.01 -0.22 -0.04 3.22 2.97 3i7nB1 ARG 12 HD3 0.00 -0.02 -0.06 -0.04 3.22 3.09 3i7nB1 ARG 13 H 0.00 0.53 -0.18 -0.55 8.46 8.25 3i7nB1 ARG 13 HA 0.00 -0.06 0.30 -0.75 4.34 3.83 3i7nB1 ARG 13 HB2 0.00 0.06 0.15 -0.04 1.90 2.06 3i7nB1 ARG 13 HB3 0.00 0.07 0.18 -0.04 1.80 2.02 3i7nB1 ARG 13 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.61 3i7nB1 ARG 13 HG3 0.00 -0.05 0.05 -0.04 1.67 1.63 3i7nB1 ARG 13 HD2 0.00 -0.04 -0.00 -0.04 3.22 3.14 3i7nB1 ARG 13 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.16 3i7nB1 GLN 14 H 0.00 0.47 -0.37 -0.55 8.47 8.02 3i7nB1 GLN 14 HA 0.00 -0.00 0.18 -0.75 4.36 3.78 3i7nB1 GLN 14 HB2 0.00 0.08 0.08 -0.04 2.15 2.27 3i7nB1 GLN 14 HB3 0.00 -0.08 0.12 -0.04 2.02 2.02 3i7nB1 GLN 14 HG2 0.00 -0.09 0.01 -0.04 2.40 2.28 3i7nB1 GLN 14 HG3 0.00 0.38 0.10 -0.04 2.39 2.83 3i7nB1 GLN 14 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 3i7nB1 GLN 14 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 3i7nB1 ILE 15 H 0.00 0.44 -0.38 -0.55 8.25 7.76 3i7nB1 ILE 15 HA 0.00 0.02 0.65 -0.75 4.18 4.09 3i7nB1 ILE 15 HB 0.00 0.19 0.16 -0.04 1.89 2.19 3i7nB1 ILE 15 HG12 0.00 0.04 0.00 -0.04 1.49 1.49 3i7nB1 ILE 15 HG13 0.00 -0.07 0.03 -0.04 1.21 1.13 3i7nB1 ILE 15 HG23 0.00 0.00 0.05 -0.04 0.93 0.94 3i7nB1 ILE 15 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.66 3i7nB1 LYS 16 H 0.00 0.38 -0.33 -0.55 8.42 7.91 3i7nB1 LYS 16 HA 0.00 0.06 0.28 -0.75 4.32 3.90 3i7nB1 LYS 16 HB2 0.00 0.09 0.06 -0.04 1.87 1.98 3i7nB1 LYS 16 HB3 0.00 0.03 -0.01 -0.04 1.79 1.76 3i7nB1 LYS 16 HG2 0.00 -0.07 0.11 -0.04 1.46 1.46 3i7nB1 LYS 16 HG3 0.00 0.05 0.13 -0.04 1.46 1.60 3i7nB1 LYS 16 HD2 0.00 -0.03 0.03 -0.04 1.69 1.66 3i7nB1 LYS 16 HD3 0.00 0.06 0.03 -0.04 1.68 1.73 3i7nB1 LYS 16 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 3i7nB1 LYS 16 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3i7nB1 GLU 17 H 0.00 0.07 0.05 -0.55 8.60 8.17 3i7nB1 GLU 17 HA 0.00 0.01 0.10 -0.75 4.29 3.64 3i7nB1 GLU 17 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 3i7nB1 GLU 17 HB3 0.00 0.04 0.05 -0.04 1.99 2.04 3i7nB1 GLU 17 HG2 0.00 -0.01 0.05 -0.04 2.34 2.33 3i7nB1 GLU 17 HG3 0.00 -0.01 0.03 -0.04 2.34 2.33