============================================================================= 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. TYR 5 0.840 1.905 -0.127 -3.612 -99.200 -91.000 PHE 7 1.000 0.617 4.168 -2.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jquA16 GLY 1 HA2 0.02 -0.00 0.11 -0.51 4.01 3.62 2jquA16 GLY 1 HA3 0.00 -0.07 0.11 -0.51 4.01 3.55 2jquA16 GLY 2 H -0.01 0.15 -0.08 -0.55 8.43 7.94 2jquA16 GLY 2 HA2 0.02 0.03 -0.01 -0.51 4.01 3.55 2jquA16 GLY 2 HA3 -0.03 -0.11 -0.20 -0.51 4.01 3.17 2jquA16 SER 3 H -0.01 0.28 -0.00 -0.55 8.46 8.18 2jquA16 SER 3 HA -0.06 0.15 0.28 -0.75 4.49 4.12 2jquA16 SER 3 HB2 -0.03 0.01 0.07 -0.04 3.95 3.97 2jquA16 SER 3 HB3 -0.06 0.02 -0.10 -0.04 3.93 3.74 2jquA16 LEU 4 H -0.15 -0.16 -0.06 -0.55 8.37 7.46 2jquA16 LEU 4 HA -0.42 0.19 0.48 -0.75 4.35 3.85 2jquA16 LEU 4 HB2 -0.54 -0.33 0.16 -0.04 1.64 0.90 2jquA16 LEU 4 HB3 -2.01 0.08 0.02 -0.04 1.64 -0.32 2jquA16 LEU 4 HG -0.17 0.03 -0.02 -0.04 1.64 1.44 2jquA16 LEU 4 HD13 0.12 0.04 0.04 -0.04 0.93 1.09 2jquA16 LEU 4 HD23 -0.18 0.03 0.01 -0.04 0.89 0.71 2jquA16 TYR 5 H -0.13 -0.32 -0.18 -0.55 8.29 7.11 2jquA16 TYR 5 HA -0.14 0.30 0.66 -0.75 4.56 4.64 2jquA16 TYR 5 HB2 -0.55 -0.06 0.06 -0.04 3.06 2.47 2jquA16 TYR 5 HB3 -0.19 0.13 0.04 -0.04 2.98 2.91 2jquA16 TYR 5 HD2 -0.27 -0.15 0.04 -0.04 7.15 6.73 2jquA16 TYR 5 HE2 0.18 0.01 0.01 -0.04 6.85 7.00 2jquA16 SER 6 H -0.39 -0.24 0.20 -0.55 8.46 7.48 2jquA16 SER 6 HA -0.09 0.30 0.86 -0.75 4.49 4.81 2jquA16 SER 6 HB2 -0.15 0.11 -0.09 -0.04 3.95 3.78 2jquA16 SER 6 HB3 -0.48 -0.07 0.03 -0.04 3.93 3.37 2jquA16 PHE 7 H -0.98 -0.10 0.19 -0.55 8.34 6.90 2jquA16 PHE 7 HA 0.05 0.22 0.45 -0.75 4.62 4.59 2jquA16 PHE 7 HB2 0.14 -0.11 0.02 -0.04 3.15 3.16 2jquA16 PHE 7 HB3 0.04 0.12 0.04 -0.04 3.06 3.22 2jquA16 PHE 7 HD2 0.02 0.04 0.01 -0.04 7.28 7.30 2jquA16 PHE 7 HE2 -0.49 0.07 0.00 -0.04 7.38 6.92 2jquA16 PHE 7 HZ -0.26 0.06 0.01 -0.04 7.32 7.09 2jquA16 GLY 8 H 0.21 -0.22 0.02 -0.55 8.43 7.90 2jquA16 GLY 8 HA2 0.03 -0.36 0.41 -0.51 4.01 3.58 2jquA16 GLY 8 HA3 0.06 0.64 0.73 -0.51 4.01 4.92 2jquA16 LEU 9 H 0.22 -0.06 -0.00 -0.55 8.37 7.99 2jquA16 LEU 9 HA 0.10 0.23 0.23 -0.75 4.35 4.16 2jquA16 LEU 9 HB2 0.20 -0.06 0.09 -0.04 1.64 1.82 2jquA16 LEU 9 HB3 0.10 0.08 0.06 -0.04 1.64 1.83 2jquA16 LEU 9 HG 0.11 0.04 0.00 -0.04 1.64 1.75 2jquA16 LEU 9 HD13 0.07 0.04 -0.09 -0.04 0.93 0.92 2jquA16 LEU 9 HD23 0.35 -0.04 -0.01 -0.04 0.89 1.15