============================================================================= 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 17.446 28.320 18.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsrA3 THR 5 H 0.01 0.37 0.06 -0.55 8.28 8.17 1dsrA3 THR 5 HA 0.01 0.00 0.03 -0.75 4.39 3.68 1dsrA3 THR 5 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 1dsrA3 THR 5 HG23 0.01 0.00 0.02 -0.04 1.22 1.20 1dsrA3 THR 8 H -0.01 0.09 0.06 -0.55 8.28 7.87 1dsrA3 THR 8 HA -0.10 -0.00 0.23 -0.75 4.39 3.76 1dsrA3 THR 8 HB -0.13 -0.00 0.06 -0.04 4.32 4.21 1dsrA3 THR 8 HG23 -0.40 0.01 -0.07 -0.04 1.22 0.71 1dsrA3 PHE 9 H 0.09 0.08 0.08 -0.55 8.34 8.04 1dsrA3 PHE 9 HA 0.00 0.15 0.33 -0.75 4.62 4.35 1dsrA3 PHE 9 HB2 0.00 -0.00 0.06 -0.04 3.15 3.17 1dsrA3 PHE 9 HB3 0.00 0.04 0.03 -0.04 3.06 3.09 1dsrA3 PHE 9 HD2 0.00 -0.00 -0.03 -0.04 7.28 7.21 1dsrA3 PHE 9 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.30 1dsrA3 PHE 9 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 1dsrA3 THR 12 H 0.02 0.60 0.04 -0.55 8.28 8.39 1dsrA3 THR 12 HA 0.01 -0.00 0.11 -0.75 4.39 3.75 1dsrA3 THR 12 HB 0.01 -0.02 0.06 -0.04 4.32 4.32 1dsrA3 THR 12 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 1dsrA3 GLY 14 H -0.07 0.06 -0.01 -0.55 8.43 7.86 1dsrA3 GLY 14 HA2 -0.04 -0.02 0.14 -0.51 4.01 3.58 1dsrA3 GLY 14 HA3 -0.04 0.03 0.21 -0.51 4.01 3.70 1dsrA3 LEU 15 H -0.06 0.13 0.06 -0.55 8.37 7.96 1dsrA3 LEU 15 HA -0.06 -0.03 0.37 -0.75 4.35 3.88 1dsrA3 LEU 15 HB2 -0.04 0.12 -0.15 -0.04 1.64 1.53 1dsrA3 LEU 15 HB3 -0.04 0.03 0.04 -0.04 1.64 1.64 1dsrA3 LEU 15 HG -0.02 0.04 -0.03 -0.04 1.64 1.59 1dsrA3 LEU 15 HD13 -0.03 -0.00 0.03 -0.04 0.93 0.89 1dsrA3 LEU 15 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.76 1dsrA3 ALA 16 H -0.11 0.05 0.02 -0.55 8.40 7.82 1dsrA3 ALA 16 HA -0.11 0.21 0.57 -0.75 4.34 4.25 1dsrA3 ALA 16 HB3 -0.08 0.01 0.06 -0.04 1.41 1.36