============================================================================= 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 6 1.000 -6.555 26.808 61.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2grmE1 ALA 1 HA 0.00 -0.04 0.15 -0.75 4.34 3.70 2grmE1 ALA 1 HB3 0.00 -0.02 -0.01 -0.04 1.41 1.34 2grmE1 ILE 2 H 0.00 0.12 -0.04 -0.55 8.25 7.78 2grmE1 ILE 2 HA -0.01 0.24 0.92 -0.75 4.18 4.58 2grmE1 ILE 2 HB 0.00 -0.04 0.16 -0.04 1.89 1.97 2grmE1 ILE 2 HG12 -0.00 0.08 -0.10 -0.04 1.49 1.43 2grmE1 ILE 2 HG13 0.00 -0.06 -0.28 -0.04 1.21 0.83 2grmE1 ILE 2 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.87 2grmE1 ILE 2 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 2grmE1 THR 3 H -0.00 0.20 -0.16 -0.55 8.28 7.76 2grmE1 THR 3 HA 0.01 -0.02 0.36 -0.75 4.39 3.98 2grmE1 THR 3 HB -0.01 -0.01 0.03 -0.04 4.32 4.28 2grmE1 THR 3 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.92 2grmE1 LEU 4 H 0.03 0.10 0.22 -0.55 8.37 8.18 2grmE1 LEU 4 HA -0.07 0.13 0.72 -0.75 4.35 4.37 2grmE1 LEU 4 HB2 0.13 -0.04 0.14 -0.04 1.64 1.83 2grmE1 LEU 4 HB3 0.19 -0.00 0.00 -0.04 1.64 1.79 2grmE1 LEU 4 HG 0.05 0.07 0.04 -0.04 1.64 1.76 2grmE1 LEU 4 HD13 0.14 -0.01 0.01 -0.04 0.93 1.03 2grmE1 LEU 4 HD23 0.02 0.02 0.02 -0.04 0.89 0.90 2grmE1 ILE 5 H -0.35 0.23 0.12 -0.55 8.25 7.70 2grmE1 ILE 5 HA -0.04 0.18 0.98 -0.75 4.18 4.54 2grmE1 ILE 5 HB -0.07 0.07 -0.22 -0.04 1.89 1.63 2grmE1 ILE 5 HG12 -0.07 -0.18 -0.25 -0.04 1.49 0.94 2grmE1 ILE 5 HG13 -0.02 0.02 -0.02 -0.04 1.21 1.15 2grmE1 ILE 5 HG23 -0.15 0.01 0.03 -0.04 0.93 0.77 2grmE1 ILE 5 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.77 2grmE1 PHE 6 H 0.12 0.22 -0.03 -0.55 8.34 8.10 2grmE1 PHE 6 HA 0.00 0.17 0.78 -0.75 4.62 4.82 2grmE1 PHE 6 HB2 0.00 0.02 0.14 -0.04 3.15 3.27 2grmE1 PHE 6 HB3 0.00 0.02 0.13 -0.04 3.06 3.17 2grmE1 PHE 6 HD2 0.00 0.00 -0.12 -0.04 7.28 7.12 2grmE1 PHE 6 HE2 0.00 -0.00 -0.08 -0.04 7.38 7.26 2grmE1 PHE 6 HZ 0.00 0.00 -0.04 -0.04 7.32 7.24 2grmE1 ILE 7 H 0.01 0.16 -0.15 -0.55 8.25 7.72 2grmE1 ILE 7 HA 0.04 0.10 0.20 -0.75 4.18 3.76 2grmE1 ILE 7 HB 0.01 0.04 0.05 -0.04 1.89 1.96 2grmE1 ILE 7 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 2grmE1 ILE 7 HG13 0.02 0.03 -0.01 -0.04 1.21 1.21 2grmE1 ILE 7 HG23 -0.00 0.00 -0.01 -0.04 0.93 0.88 2grmE1 ILE 7 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.84