============================================================================= 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 2 1.000 60.875 139.282 132.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zl2P1 GLY 4 HA2 -0.03 -0.03 0.14 -0.51 4.01 3.58 2zl2P1 GLY 4 HA3 -0.17 -0.10 0.18 -0.51 4.01 3.40 2zl2P1 PHE 5 H -0.74 0.05 0.05 -0.55 8.34 7.15 2zl2P1 PHE 5 HA 0.00 -0.07 0.36 -0.75 4.62 4.16 2zl2P1 PHE 5 HB2 0.00 0.02 0.07 -0.04 3.15 3.20 2zl2P1 PHE 5 HB3 0.00 -0.01 0.04 -0.04 3.06 3.05 2zl2P1 PHE 5 HD2 0.00 0.04 0.02 -0.04 7.28 7.30 2zl2P1 PHE 5 HE2 0.00 0.01 0.02 -0.04 7.38 7.37 2zl2P1 PHE 5 HZ 0.00 -0.01 0.02 -0.04 7.32 7.29 2zl2P1 THR 6 H 0.04 0.05 0.15 -0.55 8.28 7.98 2zl2P1 THR 6 HA 0.06 0.19 0.97 -0.75 4.39 4.86 2zl2P1 THR 6 HB 0.01 -0.09 0.09 -0.04 4.32 4.29 2zl2P1 THR 6 HG23 0.02 -0.03 -0.11 -0.04 1.22 1.05 2zl2P1 GLN 7 H 0.03 0.22 0.06 -0.55 8.47 8.24 2zl2P1 GLN 7 HA 0.03 0.27 0.82 -0.75 4.36 4.72 2zl2P1 GLN 7 HB2 0.03 0.03 -0.06 -0.04 2.15 2.11 2zl2P1 GLN 7 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2zl2P1 GLN 7 HG2 0.01 -0.01 0.05 -0.04 2.40 2.42 2zl2P1 GLN 7 HG3 0.02 0.02 0.04 -0.04 2.39 2.42 2zl2P1 GLN 7 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 2zl2P1 GLN 7 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67