============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 1 1.000 9.756 52.378 -3.742 -99.200 -91.000 PHE 3 1.000 14.476 49.073 -3.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2mipG1 PHE 1 HA -0.32 -0.07 0.20 -0.75 4.62 3.68 2mipG1 PHE 1 HB2 -0.05 -0.01 0.03 -0.04 3.15 3.08 2mipG1 PHE 1 HB3 -1.14 -0.04 -0.12 -0.04 3.06 1.72 2mipG1 PHE 1 HD2 -0.00 -0.01 0.01 -0.04 7.28 7.24 2mipG1 PHE 1 HE2 0.05 0.01 0.00 -0.04 7.38 7.40 2mipG1 PHE 1 HZ 0.04 0.02 0.00 -0.04 7.32 7.34 2mipG1 VAL 2 H -0.37 0.18 0.04 -0.55 8.24 7.54 2mipG1 VAL 2 HA -0.20 0.16 1.03 -0.75 4.13 4.37 2mipG1 VAL 2 HB -0.13 0.04 0.15 -0.04 2.12 2.13 2mipG1 VAL 2 HG13 -0.05 -0.04 -0.07 -0.04 0.97 0.76 2mipG1 VAL 2 HG23 -0.11 0.04 -0.14 -0.04 0.95 0.70 2mipG1 PHE 3 H -0.04 0.31 0.02 -0.55 8.34 8.08 2mipG1 PHE 3 HA 0.04 0.30 0.80 -0.75 4.62 5.00 2mipG1 PHE 3 HB2 0.03 -0.01 0.02 -0.04 3.15 3.14 2mipG1 PHE 3 HB3 0.02 0.03 0.01 -0.04 3.06 3.08 2mipG1 PHE 3 HD2 0.04 0.05 -0.09 -0.04 7.28 7.24 2mipG1 PHE 3 HE2 0.02 0.02 -0.07 -0.04 7.38 7.30 2mipG1 PHE 3 HZ -0.34 0.00 -0.06 -0.04 7.32 6.88 2mipG1 LEU 4 H 0.03 0.09 -0.48 -0.55 8.37 7.46 2mipG1 LEU 4 HA 0.06 0.06 0.14 -0.75 4.35 3.85 2mipG1 LEU 4 HB2 0.03 0.04 -0.03 -0.04 1.64 1.63 2mipG1 LEU 4 HB3 0.02 0.04 -0.03 -0.04 1.64 1.64 2mipG1 LEU 4 HG 0.03 0.02 -0.15 -0.04 1.64 1.50 2mipG1 LEU 4 HD13 0.02 0.01 -0.19 -0.04 0.93 0.73 2mipG1 LEU 4 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2mipG1 GLU 5 H 0.04 0.33 0.04 -0.55 8.60 8.46 2mipG1 GLU 5 HA 0.05 0.15 0.60 -0.75 4.29 4.32 2mipG1 GLU 5 HB2 0.06 0.04 -0.11 -0.04 2.09 2.04 2mipG1 GLU 5 HB3 0.04 -0.02 0.03 -0.04 1.99 2.00 2mipG1 GLU 5 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2mipG1 GLU 5 HG3 0.03 0.03 -0.00 -0.04 2.34 2.35 2mipG1 ILE 6 H 0.03 0.25 0.01 -0.55 8.25 7.99 2mipG1 ILE 6 HA 0.02 0.28 0.80 -0.75 4.18 4.52 2mipG1 ILE 6 HB 0.01 0.06 0.06 -0.04 1.89 1.99 2mipG1 ILE 6 HG12 0.02 -0.03 0.06 -0.04 1.49 1.50 2mipG1 ILE 6 HG13 0.01 0.05 0.02 -0.04 1.21 1.26 2mipG1 ILE 6 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.70 2mipG1 ILE 6 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79