============================================================================= 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 3 1.000 17.210 28.497 17.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsrA4 THR 5 H 0.01 0.38 0.06 -0.55 8.28 8.18 1dsrA4 THR 5 HA 0.01 0.00 0.03 -0.75 4.39 3.68 1dsrA4 THR 5 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 1dsrA4 THR 5 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1dsrA4 THR 8 H -0.01 0.08 0.06 -0.55 8.28 7.86 1dsrA4 THR 8 HA -0.09 -0.00 0.23 -0.75 4.39 3.77 1dsrA4 THR 8 HB -0.13 0.00 0.06 -0.04 4.32 4.21 1dsrA4 THR 8 HG23 -0.35 0.01 -0.07 -0.04 1.22 0.76 1dsrA4 PHE 9 H 0.05 0.07 0.07 -0.55 8.34 7.98 1dsrA4 PHE 9 HA 0.00 0.13 0.28 -0.75 4.62 4.28 1dsrA4 PHE 9 HB2 0.00 -0.00 0.07 -0.04 3.15 3.18 1dsrA4 PHE 9 HB3 0.00 0.05 0.04 -0.04 3.06 3.10 1dsrA4 PHE 9 HD2 0.00 -0.00 -0.01 -0.04 7.28 7.22 1dsrA4 PHE 9 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.31 1dsrA4 PHE 9 HZ 0.00 0.00 -0.02 -0.04 7.32 7.26 1dsrA4 THR 12 H 0.02 0.58 0.04 -0.55 8.28 8.36 1dsrA4 THR 12 HA 0.01 -0.00 0.11 -0.75 4.39 3.75 1dsrA4 THR 12 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 1dsrA4 THR 12 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1dsrA4 GLY 14 H -0.06 0.08 -0.01 -0.55 8.43 7.89 1dsrA4 GLY 14 HA2 -0.03 -0.01 0.13 -0.51 4.01 3.59 1dsrA4 GLY 14 HA3 -0.04 0.03 0.20 -0.51 4.01 3.69 1dsrA4 LEU 15 H -0.06 0.15 0.07 -0.55 8.37 7.98 1dsrA4 LEU 15 HA -0.06 -0.03 0.38 -0.75 4.35 3.88 1dsrA4 LEU 15 HB2 -0.04 0.12 -0.16 -0.04 1.64 1.53 1dsrA4 LEU 15 HB3 -0.04 0.03 0.04 -0.04 1.64 1.64 1dsrA4 LEU 15 HG -0.02 0.04 -0.03 -0.04 1.64 1.59 1dsrA4 LEU 15 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 1dsrA4 LEU 15 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1dsrA4 ALA 16 H -0.10 0.05 0.02 -0.55 8.40 7.82 1dsrA4 ALA 16 HA -0.12 0.21 0.56 -0.75 4.34 4.24 1dsrA4 ALA 16 HB3 -0.09 0.01 0.06 -0.04 1.41 1.35