============================================================================= 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 4 1.000 24.491 14.862 -50.621 -99.200 -91.000 PHE 6 1.000 26.672 9.342 -47.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pemR1 GLU 459 HA 0.01 -0.09 0.20 -0.75 4.29 3.66 2pemR1 ILE 460 H 0.02 0.12 0.08 -0.55 8.25 7.92 2pemR1 ILE 460 HA 0.01 0.14 0.83 -0.75 4.18 4.41 2pemR1 ILE 460 HB 0.03 -0.03 0.08 -0.04 1.89 1.93 2pemR1 ILE 460 HG12 0.02 -0.01 0.02 -0.04 1.49 1.47 2pemR1 ILE 460 HG13 0.01 0.07 -0.04 -0.04 1.21 1.21 2pemR1 ILE 460 HG23 0.03 0.03 -0.03 -0.04 0.93 0.92 2pemR1 ILE 460 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 2pemR1 LYS 461 H 0.01 0.16 0.05 -0.55 8.42 8.09 2pemR1 LYS 461 HA 0.04 0.13 0.71 -0.75 4.32 4.44 2pemR1 PHE 462 H 0.15 0.19 0.17 -0.55 8.34 8.29 2pemR1 PHE 462 HA -0.01 0.16 0.84 -0.75 4.62 4.86 2pemR1 PHE 462 HB2 0.01 0.03 0.02 -0.04 3.15 3.17 2pemR1 PHE 462 HB3 0.00 -0.02 0.09 -0.04 3.06 3.09 2pemR1 PHE 462 HD2 0.05 -0.01 -0.15 -0.04 7.28 7.13 2pemR1 PHE 462 HE2 0.17 -0.02 -0.08 -0.04 7.38 7.42 2pemR1 PHE 462 HZ 0.08 -0.01 -0.03 -0.04 7.32 7.32 2pemR1 GLU 463 H -0.64 0.28 0.11 -0.55 8.60 7.81 2pemR1 GLU 463 HA -0.34 0.15 0.71 -0.75 4.29 4.05 2pemR1 GLU 463 HB2 -0.20 -0.02 -0.11 -0.04 2.09 1.72 2pemR1 GLU 463 HB3 -0.21 0.00 -0.22 -0.04 1.99 1.53 2pemR1 GLU 463 HG2 -0.16 0.00 -0.05 -0.04 2.34 2.09 2pemR1 GLU 463 HG3 -0.23 0.05 0.09 -0.04 2.34 2.21 2pemR1 PHE 464 H -0.86 0.17 0.08 -0.55 8.34 7.18 2pemR1 PHE 464 HA -0.13 0.17 1.12 -0.75 4.62 5.03 2pemR1 PHE 464 HB2 0.02 0.09 -0.01 -0.04 3.15 3.21 2pemR1 PHE 464 HB3 0.06 0.02 0.06 -0.04 3.06 3.16 2pemR1 PHE 464 HD2 0.17 0.01 -0.02 -0.04 7.28 7.40 2pemR1 PHE 464 HE2 0.08 0.01 -0.00 -0.04 7.38 7.43 2pemR1 PHE 464 HZ 0.05 0.01 0.01 -0.04 7.32 7.35 2pemR1 ASP 465 H -0.01 0.18 0.03 -0.55 8.40 8.07 2pemR1 ASP 465 HA -0.00 0.11 0.27 -0.75 4.63 4.25