============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 3 1.000 26.860 -5.383 3.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gi9A1 LEU 9 H -0.08 0.06 0.07 -0.55 8.37 7.88 1gi9A1 LEU 9 HA -0.09 -0.05 0.21 -0.75 4.35 3.66 1gi9A1 LEU 9 HB2 -0.05 -0.06 0.09 -0.04 1.64 1.58 1gi9A1 LEU 9 HB3 -0.05 -0.02 -0.04 -0.04 1.64 1.49 1gi9A1 LEU 9 HG -0.04 -0.01 0.03 -0.04 1.64 1.58 1gi9A1 LEU 9 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 1gi9A1 LEU 9 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 1gi9A1 LYS 10 H -0.09 0.15 0.13 -0.55 8.42 8.05 1gi9A1 LYS 10 HA -0.18 0.18 0.91 -0.75 4.32 4.48 1gi9A1 LYS 10 HB2 -0.03 -0.05 -0.07 -0.04 1.87 1.68 1gi9A1 LYS 10 HB3 -0.01 0.07 -0.02 -0.04 1.79 1.78 1gi9A1 LYS 10 HG2 0.06 -0.02 0.13 -0.04 1.46 1.59 1gi9A1 LYS 10 HG3 0.01 0.03 0.11 -0.04 1.46 1.56 1gi9A1 LYS 10 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 1gi9A1 LYS 10 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1gi9A1 LYS 10 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1gi9A1 LYS 10 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.89 1gi9A1 PHE 11 H 0.05 0.09 0.14 -0.55 8.34 8.07 1gi9A1 PHE 11 HA 0.00 0.15 0.49 -0.75 4.62 4.51 1gi9A1 PHE 11 HB2 0.00 -0.01 0.06 -0.04 3.15 3.16 1gi9A1 PHE 11 HB3 0.00 -0.04 -0.04 -0.04 3.06 2.94 1gi9A1 PHE 11 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 1gi9A1 PHE 11 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1gi9A1 PHE 11 HZ 0.00 0.01 -0.02 -0.04 7.32 7.26 1gi9A1 GLN 12 H 0.18 0.25 -0.05 -0.55 8.47 8.30 1gi9A1 GLN 12 HA 0.07 0.07 0.65 -0.75 4.36 4.39 1gi9A1 GLN 12 HB2 0.05 0.00 0.15 -0.04 2.15 2.30 1gi9A1 GLN 12 HB3 0.03 0.04 0.06 -0.04 2.02 2.12 1gi9A1 GLN 12 HG2 0.03 0.09 -0.05 -0.04 2.40 2.43 1gi9A1 GLN 12 HG3 0.03 0.05 -0.41 -0.04 2.39 2.02 1gi9A1 GLN 12 HE21 0.00 0.03 -0.06 -0.04 6.97 6.90 1gi9A1 GLN 12 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1gi9A1 CYS 13 H 0.05 0.14 0.02 -0.55 8.50 8.17 1gi9A1 CYS 13 HA 0.03 0.00 0.39 -0.75 4.58 4.25 1gi9A1 CYS 13 HB2 -0.00 0.02 0.07 -0.04 2.97 3.01 1gi9A1 CYS 13 HB3 0.00 0.01 0.11 -0.04 2.97 3.06 1gi9A1 GLY 14 H 0.01 0.11 0.16 -0.55 8.43 8.17 1gi9A1 GLY 14 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1gi9A1 GLY 14 HA3 0.01 0.09 0.42 -0.51 4.01 4.02 1gi9A1 GLN 15 H 0.03 0.47 -0.56 -0.55 8.47 7.86 1gi9A1 GLN 15 HA 0.02 0.03 0.60 -0.75 4.36 4.26 1gi9A1 GLN 15 HB2 0.03 0.18 0.12 -0.04 2.15 2.44 1gi9A1 GLN 15 HB3 0.02 -0.03 -0.15 -0.04 2.02 1.82 1gi9A1 GLN 15 HG2 0.02 -0.06 -0.03 -0.04 2.40 2.28 1gi9A1 GLN 15 HG3 0.01 0.06 0.00 -0.04 2.39 2.43 1gi9A1 GLN 15 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 1gi9A1 GLN 15 HE22 0.02 -0.04 -0.02 -0.04 7.69 7.60 1gi9A1 LYS 16 H 0.02 0.14 0.21 -0.55 8.42 8.23 1gi9A1 LYS 16 HA 0.02 0.16 0.78 -0.75 4.32 4.52 1gi9A1 LYS 16 HB2 0.01 -0.06 0.13 -0.04 1.87 1.90 1gi9A1 LYS 16 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1gi9A1 LYS 16 HG2 0.01 0.01 -0.09 -0.04 1.46 1.35 1gi9A1 LYS 16 HG3 0.01 0.09 0.06 -0.04 1.46 1.58 1gi9A1 LYS 16 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1gi9A1 LYS 16 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1gi9A1 LYS 16 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1gi9A1 LYS 16 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 1gi9A1 THR 17 H 0.01 0.15 0.08 -0.55 8.28 7.97 1gi9A1 THR 17 HA 0.01 0.25 0.53 -0.75 4.39 4.42 1gi9A1 THR 17 HB 0.01 0.00 -0.22 -0.04 4.32 4.07 1gi9A1 THR 17 HG23 0.01 0.00 0.04 -0.04 1.22 1.23