============================================================================= 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 11.406 22.665 3.530 -99.200 -91.000 PHE 7 1.000 23.763 27.195 3.458 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zlfB1 PHE 1 HA -0.00 -0.08 0.21 -0.75 4.62 3.99 2zlfB1 PHE 1 HB2 -0.00 -0.00 0.04 -0.04 3.15 3.14 2zlfB1 PHE 1 HB3 -0.00 -0.02 0.06 -0.04 3.06 3.06 2zlfB1 PHE 1 HD2 -0.00 -0.01 -0.15 -0.04 7.28 7.08 2zlfB1 PHE 1 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.22 2zlfB1 PHE 1 HZ -0.01 0.00 -0.08 -0.04 7.32 7.19 2zlfB1 THR 2 H -0.44 0.19 0.08 -0.55 8.28 7.56 2zlfB1 THR 2 HA -0.10 0.17 0.95 -0.75 4.39 4.65 2zlfB1 THR 2 HB -0.04 0.11 -0.11 -0.04 4.32 4.24 2zlfB1 THR 2 HG23 -0.09 0.01 -0.05 -0.04 1.22 1.04 2zlfB1 LEU 3 H -0.07 0.16 0.14 -0.55 8.37 8.05 2zlfB1 LEU 3 HA -0.16 0.22 0.84 -0.75 4.35 4.50 2zlfB1 LEU 3 HB2 0.02 0.01 0.04 -0.04 1.64 1.66 2zlfB1 LEU 3 HB3 -0.00 0.01 0.14 -0.04 1.64 1.75 2zlfB1 LEU 3 HG 0.12 0.00 -0.08 -0.04 1.64 1.65 2zlfB1 LEU 3 HD13 0.11 0.00 -0.01 -0.04 0.93 0.99 2zlfB1 LEU 3 HD23 -0.16 0.02 -0.18 -0.04 0.89 0.53 2zlfB1 ASP 4 H -0.03 0.05 -0.05 -0.55 8.40 7.82 2zlfB1 ASP 4 HA 0.05 0.23 0.94 -0.75 4.63 5.09 2zlfB1 ASP 4 HB2 0.01 0.01 0.20 -0.04 2.71 2.90 2zlfB1 ASP 4 HB3 0.02 0.04 0.06 -0.04 2.70 2.77 2zlfB1 ALA 5 H 0.12 0.34 -0.03 -0.55 8.40 8.28 2zlfB1 ALA 5 HA 0.03 0.15 0.70 -0.75 4.34 4.46 2zlfB1 ALA 5 HB3 0.03 0.03 -0.15 -0.04 1.41 1.28 2zlfB1 ASP 6 H 0.04 0.16 0.08 -0.55 8.40 8.13 2zlfB1 ASP 6 HA -0.04 0.04 0.52 -0.75 4.63 4.40 2zlfB1 ASP 6 HB2 0.01 0.01 0.18 -0.04 2.71 2.87 2zlfB1 ASP 6 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 2zlfB1 PHE 7 H -0.26 0.15 0.14 -0.55 8.34 7.81 2zlfB1 PHE 7 HA -0.01 0.23 0.64 -0.75 4.62 4.72 2zlfB1 PHE 7 HB2 -0.02 0.00 0.03 -0.04 3.15 3.12 2zlfB1 PHE 7 HB3 -0.02 0.03 -0.32 -0.04 3.06 2.71 2zlfB1 PHE 7 HD2 -0.02 0.07 -0.02 -0.04 7.28 7.27 2zlfB1 PHE 7 HE2 -0.02 0.01 0.04 -0.04 7.38 7.38 2zlfB1 PHE 7 HZ -0.01 -0.01 0.03 -0.04 7.32 7.29