============================================================================= 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 8 1.000 2.646 68.380 -8.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2rB1 LEU 76 HA -0.01 -0.10 0.15 -0.75 4.35 3.63 1x2rB1 LEU 76 HB2 -0.02 -0.03 -0.02 -0.04 1.64 1.54 1x2rB1 LEU 76 HB3 -0.05 -0.03 -0.16 -0.04 1.64 1.36 1x2rB1 LEU 76 HG -0.18 0.05 -0.38 -0.04 1.64 1.08 1x2rB1 LEU 76 HD13 -0.43 -0.02 -0.12 -0.04 0.93 0.31 1x2rB1 LEU 76 HD23 -0.14 0.00 -0.08 -0.04 0.89 0.63 1x2rB1 ASP 77 H -0.04 0.63 0.02 -0.55 8.40 8.46 1x2rB1 ASP 77 HA -0.01 0.08 0.51 -0.75 4.63 4.46 1x2rB1 ASP 77 HB2 -0.01 0.12 0.07 -0.04 2.71 2.85 1x2rB1 ASP 77 HB3 -0.03 -0.17 0.20 -0.04 2.70 2.65 1x2rB1 GLU 78 H -0.02 0.24 0.24 -0.55 8.60 8.51 1x2rB1 GLU 78 HA -0.03 0.12 0.31 -0.75 4.29 3.94 1x2rB1 GLU 78 HB2 -0.01 0.07 0.16 -0.04 2.09 2.27 1x2rB1 GLU 78 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.92 1x2rB1 GLU 78 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1x2rB1 GLU 78 HG3 -0.02 -0.00 0.06 -0.04 2.34 2.34 1x2rB1 GLU 79 H -0.02 -0.01 -0.28 -0.55 8.60 7.75 1x2rB1 GLU 79 HA -0.02 0.19 0.60 -0.75 4.29 4.31 1x2rB1 GLU 79 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.02 1x2rB1 GLU 79 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 1x2rB1 GLU 79 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 1x2rB1 GLU 79 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1x2rB1 THR 80 H -0.03 0.01 -0.14 -0.55 8.28 7.57 1x2rB1 THR 80 HA -0.03 0.30 0.99 -0.75 4.39 4.90 1x2rB1 THR 80 HB -0.02 0.04 0.08 -0.04 4.32 4.37 1x2rB1 THR 80 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 1x2rB1 GLY 81 H -0.06 0.66 0.11 -0.55 8.43 8.60 1x2rB1 GLY 81 HA2 -0.11 0.05 0.24 -0.51 4.01 3.69 1x2rB1 GLY 81 HA3 -0.10 0.11 0.51 -0.51 4.01 4.02 1x2rB1 GLU 82 H -0.07 -0.06 -0.40 -0.55 8.60 7.51 1x2rB1 GLU 82 HA -0.17 0.10 0.48 -0.75 4.29 3.95 1x2rB1 GLU 82 HB2 -0.02 -0.09 0.04 -0.04 2.09 1.98 1x2rB1 GLU 82 HB3 0.01 0.10 0.04 -0.04 1.99 2.09 1x2rB1 GLU 82 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.29 1x2rB1 GLU 82 HG3 -0.03 0.04 -0.08 -0.04 2.34 2.22 1x2rB1 PHE 83 H -0.01 0.10 0.17 -0.55 8.34 8.05 1x2rB1 PHE 83 HA 0.00 0.09 0.46 -0.75 4.62 4.41 1x2rB1 PHE 83 HB2 0.00 -0.01 0.10 -0.04 3.15 3.19 1x2rB1 PHE 83 HB3 0.00 0.01 0.05 -0.04 3.06 3.08 1x2rB1 PHE 83 HD2 0.00 -0.01 0.07 -0.04 7.28 7.29 1x2rB1 PHE 83 HE2 0.00 0.01 0.02 -0.04 7.38 7.36 1x2rB1 PHE 83 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 1x2rB1 LEU 84 H 0.18 0.21 0.09 -0.55 8.37 8.29 1x2rB1 LEU 84 HA 0.07 0.05 0.17 -0.75 4.35 3.89 1x2rB1 LEU 84 HB2 0.06 0.25 0.48 -0.04 1.64 2.38 1x2rB1 LEU 84 HB3 0.04 -0.03 0.10 -0.04 1.64 1.71 1x2rB1 LEU 84 HG 0.10 -0.01 -0.47 -0.04 1.64 1.21 1x2rB1 LEU 84 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1x2rB1 LEU 84 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83