============================================================================= 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 8.842 23.719 2.269 -99.200 -91.000 PHE 3 1.000 3.979 24.322 4.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iiqI1 PHE 203 HA 0.05 -0.09 0.23 -0.75 4.62 4.06 1iiqI1 PHE 203 HB2 0.04 -0.02 0.04 -0.04 3.15 3.18 1iiqI1 PHE 203 HB3 0.05 -0.02 0.05 -0.04 3.06 3.10 1iiqI1 PHE 203 HD2 0.09 -0.00 -0.05 -0.04 7.28 7.28 1iiqI1 PHE 203 HE2 0.17 0.00 -0.08 -0.04 7.38 7.43 1iiqI1 PHE 203 HZ -0.06 -0.01 -0.09 -0.04 7.32 7.12 1iiqI1 GLN 204 H -0.25 0.28 0.12 -0.55 8.47 8.08 1iiqI1 GLN 204 HA -0.53 0.08 0.54 -0.75 4.36 3.70 1iiqI1 GLN 204 HB2 -0.15 0.16 -0.14 -0.04 2.15 1.98 1iiqI1 GLN 204 HB3 -0.12 -0.04 -0.05 -0.04 2.02 1.77 1iiqI1 GLN 204 HG2 -0.26 0.00 0.08 -0.04 2.40 2.18 1iiqI1 GLN 204 HG3 -0.13 -0.01 -0.01 -0.04 2.39 2.19 1iiqI1 GLN 204 HE21 -0.10 -0.07 -0.07 -0.04 6.97 6.69 1iiqI1 GLN 204 HE22 -0.17 0.07 -0.02 -0.04 7.69 7.52 1iiqI1 PHE 205 H -0.63 0.31 0.04 -0.55 8.34 7.50 1iiqI1 PHE 205 HA -0.12 0.20 0.46 -0.75 4.62 4.41 1iiqI1 PHE 205 HB2 -0.05 0.02 0.07 -0.04 3.15 3.15 1iiqI1 PHE 205 HB3 -0.16 0.08 -0.18 -0.04 3.06 2.76 1iiqI1 PHE 205 HD2 -0.45 -0.00 -0.09 -0.04 7.28 6.70 1iiqI1 PHE 205 HE2 0.07 0.01 -0.02 -0.04 7.38 7.40 1iiqI1 PHE 205 HZ 0.04 0.01 -0.01 -0.04 7.32 7.32